vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex                        
  
 MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
 build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2023.03.20  18:59:38
 running on   32 total cores
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   32 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   SYSTEM = kainite_100_48_59_23.9_0.08_700_D2_normal_211_e3
   PREC = Normal
   ENCUT = 700
   IBRION = 2
   NSW = 500
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-03
   EDIFFG = -0.080000000000000002
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 60
   ALGO = Normal (blocked Davidson)
   IVDW = 1
   LVDW = .TRUE.
   VDW_S6 = 0.75
   VDW_SCALING = 0.75
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LSCALAPACK = .FALSE.
   RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32
   NPAR = 32

 POTCAR:    PAW_PBE K_sv 06Sep2000                
 POTCAR:    PAW_PBE Mg 13Apr2007                  
 POTCAR:    PAW_PBE S 06Sep2000                   
 POTCAR:    PAW_PBE Cl 06Sep2000                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE K_sv 06Sep2000                
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE Mg 13Apr2007                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 POTCAR:    PAW_PBE S 06Sep2000                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Cl 06Sep2000                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE K_sv 06Sep2000                :
 energy of atom  1       EATOM= -775.0067
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
  PAW_PBE Mg 13Apr2007                  :
 energy of atom  2       EATOM=  -23.0369
 kinetic energy error for atom=    0.0000 (will be added to EATOM!!)
  PAW_PBE S 06Sep2000                   :
 energy of atom  3       EATOM= -276.8230
 kinetic energy error for atom=    0.0007 (will be added to EATOM!!)
  PAW_PBE Cl 06Sep2000                  :
 energy of atom  4       EATOM= -409.7259
 kinetic energy error for atom=    0.0011 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0091 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  6       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
 
 
 POSCAR: kainite_100_48_59_23.9_0.08_700_D2_norma
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.871  0.500  0.129-  65 2.91  66 2.91  71 2.94  72 2.94  31 3.27  32 3.27  26 3.30  25 3.33
                            21 3.57  22 3.57   2 4.30
   2  0.490  0.500  0.224-  47 2.85  48 2.85  41 2.86  42 2.86  26 3.14  31 3.21  32 3.21  25 3.24
                            19 3.45  20 3.45  14 3.93   8 4.26   7 4.26   1 4.30
   3  0.582  0.807  0.220-  37 2.82  74 2.86  47 2.87  33 2.90  85 2.92  50 2.94  45 3.00  27 3.12
                            86 3.18  19 3.47  17 3.49   9 3.70   8 3.97  15 4.02   6 4.26
   4  0.582  0.193  0.220-  38 2.82  73 2.86  48 2.87  34 2.90  84 2.92  51 2.94  46 3.00  28 3.12
                            86 3.18  20 3.47  18 3.49  10 3.70   7 3.97  16 4.02   6 4.26
   5  0.004  0.000  0.221-  39 2.91  40 2.91  45 2.94  46 2.94  27 3.27  28 3.27  30 3.30  29 3.33
                            17 3.57  18 3.57  13 4.04   6 4.30
   6  0.385  0.000  0.126-  73 2.85  74 2.85  67 2.86  68 2.86  30 3.14  28 3.21  27 3.21  29 3.24
                            23 3.45  24 3.45   3 4.26   4 4.26   5 4.30
   7  0.293  0.307  0.130-  63 2.82  48 2.86  73 2.87  59 2.90  57 2.92  78 2.94  71 3.00  31 3.12
                            58 3.18  23 3.47  21 3.49  10 3.70   4 3.97   2 4.26
   8  0.293  0.693  0.130-  64 2.82  47 2.86  74 2.87  60 2.90  56 2.92  79 2.94  72 3.00  32 3.12
                            58 3.18  24 3.47  22 3.49   9 3.70   3 3.97   2 4.26
   9  0.938  0.750  0.175-  85 2.04  56 2.04  79 2.08  50 2.08  72 2.10  45 2.10   8 3.70   3 3.70

  10  0.938  0.250  0.175-  84 2.04  57 2.04  78 2.08  51 2.08  71 2.10  46 2.10   7 3.70   4 3.70

  11  0.129  0.750  0.380-  52 2.07  35 2.07  82 2.09  43 2.12
  12  0.129  0.250  0.380-  53 2.07  36 2.07  83 2.09  44 2.12
  13  0.875  0.000  0.382-  76 2.02  77 2.02  39 2.09  40 2.09   5 4.04
  14  0.375  0.500  0.382-  49 2.07  75 2.07  41 2.08  42 2.08   2 3.93
  15  0.621  0.750  0.383-  33 2.02  80 2.07  54 2.09  37 2.14   3 4.02
  16  0.621  0.250  0.383-  34 2.02  81 2.07  55 2.09  38 2.14   4 4.02
  17  0.881  0.829  0.302-  35 1.48  37 1.48  45 1.49  39 1.50   3 3.49   5 3.57
  18  0.881  0.171  0.302-  36 1.48  38 1.48  46 1.49  40 1.50   4 3.49   5 3.57
  19  0.387  0.671  0.301-  47 1.47  33 1.48  43 1.50  41 1.51   2 3.45   3 3.47
  20  0.387  0.329  0.301-  48 1.47  34 1.48  44 1.50  42 1.51   2 3.45   4 3.47
  21  0.994  0.329  0.048-  61 1.48  63 1.48  71 1.49  65 1.50   7 3.49   1 3.57
  22  0.994  0.671  0.048-  62 1.48  64 1.48  72 1.49  66 1.50   8 3.49   1 3.57
  23  0.488  0.171  0.049-  73 1.47  59 1.48  69 1.50  67 1.51   6 3.45   7 3.47
  24  0.488  0.829  0.049-  74 1.47  60 1.48  70 1.50  68 1.51   6 3.45   8 3.47
  25  0.154  0.500  0.209-   2 3.24   1 3.33
  26  0.801  0.500  0.264-   2 3.14   1 3.30
  27  0.288  0.889  0.230-   3 3.12   6 3.21   5 3.27
  28  0.288  0.111  0.230-   4 3.12   6 3.21   5 3.27
  29  0.721  0.000  0.140-   6 3.24   5 3.33
  30  0.074  0.000  0.086-   6 3.14   5 3.30
  31  0.587  0.389  0.119-   7 3.12   2 3.21   1 3.27
  32  0.587  0.611  0.119-   8 3.12   2 3.21   1 3.27
  33  0.472  0.740  0.324-  19 1.48  15 2.02   3 2.90
  34  0.472  0.260  0.324-  20 1.48  16 2.02   4 2.90
  35  0.968  0.760  0.323-  17 1.48  11 2.07
  36  0.968  0.240  0.323-  18 1.48  12 2.07
  37  0.735  0.817  0.321-  17 1.48  15 2.14   3 2.82
  38  0.735  0.183  0.321-  18 1.48  16 2.14   4 2.82
  39  0.937  0.911  0.323-  17 1.50  13 2.09   5 2.91
  40  0.937  0.089  0.323-  18 1.50  13 2.09   5 2.91
  41  0.441  0.590  0.325-  19 1.51  14 2.08   2 2.86
  42  0.441  0.410  0.325-  20 1.51  14 2.08   2 2.86
  43  0.238  0.684  0.318-  19 1.50  11 2.12
  44  0.238  0.316  0.318-  20 1.50  12 2.12
  45  0.888  0.833  0.240-  17 1.49   9 2.10   5 2.94   3 3.00
  46  0.888  0.167  0.240-  18 1.49  10 2.10   5 2.94   4 3.00
  47  0.402  0.668  0.240-  19 1.47   2 2.85   8 2.86   3 2.87
  48  0.402  0.332  0.240-  20 1.47   2 2.85   7 2.86   4 2.87
  49  0.181  0.500  0.344-  88 0.98  87 0.98  14 2.07
  50  0.783  0.671  0.205-  91 0.99  89 1.00   9 2.08   3 2.94
  51  0.783  0.329  0.205-  92 0.99  90 1.00  10 2.08   4 2.94
  52  0.205  0.864  0.353-  95 0.99  93 1.00  11 2.07
  53  0.205  0.136  0.353-  96 0.99  94 1.00  12 2.07
  54  0.711  0.638  0.358-  99 0.98  97 0.98  15 2.09
  55  0.711  0.362  0.358- 100 0.98  98 0.98  16 2.09
  56  0.085  0.686  0.219- 103 0.98 101 0.99   9 2.04   8 2.92
  57  0.085  0.314  0.219- 104 0.98 102 0.99  10 2.04   7 2.92
  58  0.301  0.500  0.098- 106 0.98 105 1.00   7 3.18   8 3.18
  59  0.403  0.240  0.026-  23 1.48   7 2.90
  60  0.403  0.760  0.026-  24 1.48   8 2.90
  61  0.907  0.260  0.027-  21 1.48
  62  0.907  0.740  0.027-  22 1.48
  63  0.140  0.317  0.029-  21 1.48   7 2.82
  64  0.140  0.683  0.029-  22 1.48   8 2.82
  65  0.938  0.411  0.027-  21 1.50   1 2.91
  66  0.938  0.589  0.027-  22 1.50   1 2.91
  67  0.434  0.090  0.025-  23 1.51   6 2.86
  68  0.434  0.910  0.025-  24 1.51   6 2.86
  69  0.637  0.184  0.032-  23 1.50
  70  0.637  0.816  0.032-  24 1.50
  71  0.987  0.333  0.110-  21 1.49  10 2.10   1 2.94   7 3.00
  72  0.987  0.667  0.110-  22 1.49   9 2.10   1 2.94   8 3.00
  73  0.473  0.168  0.110-  23 1.47   6 2.85   4 2.86   7 2.87
  74  0.473  0.832  0.110-  24 1.47   6 2.85   3 2.86   8 2.87
  75  0.569  0.500  0.420- 108 0.98 107 0.98  14 2.07
  76  0.678  0.000  0.352- 111 0.98 109 1.00  13 2.02
  77  0.072  0.000  0.411- 112 0.98 110 1.00  13 2.02
  78  0.092  0.171  0.145- 115 0.99 113 1.00  10 2.08   7 2.94
  79  0.092  0.829  0.145- 116 0.99 114 1.00   9 2.08   8 2.94
  80  0.545  0.864  0.410- 119 0.99 117 1.00  15 2.07
  81  0.545  0.136  0.410- 120 0.99 118 1.00  16 2.07
  82  0.039  0.638  0.405- 123 0.98 121 0.98  11 2.09
  83  0.039  0.362  0.405- 124 0.98 122 0.98  12 2.09
  84  0.790  0.186  0.131- 127 0.98 125 0.99  10 2.04   4 2.92
  85  0.790  0.814  0.131- 128 0.98 126 0.99   9 2.04   3 2.92
  86  0.574  0.000  0.252- 130 0.98 129 1.00   3 3.18   4 3.18
  87  0.173  0.500  0.303-  49 0.98
  88  0.087  0.500  0.359-  49 0.98
  89  0.714  0.653  0.176-  50 1.00
  90  0.714  0.347  0.176-  51 1.00
  91  0.800  0.621  0.228-  50 0.99
  92  0.800  0.379  0.228-  51 0.99
  93  0.258  0.862  0.317-  52 1.00
  94  0.258  0.138  0.317-  53 1.00
  95  0.117  0.891  0.342-  52 0.99
  96  0.117  0.109  0.342-  53 0.99
  97  0.793  0.636  0.334-  54 0.98
  98  0.793  0.364  0.334-  55 0.98
  99  0.638  0.606  0.340-  54 0.98
 100  0.638  0.394  0.340-  55 0.98
 101  0.095  0.625  0.215-  56 0.99
 102  0.095  0.375  0.215-  57 0.99
 103  0.125  0.699  0.256-  56 0.98
 104  0.125  0.301  0.256-  57 0.98
 105  0.259  0.500  0.136-  58 1.00
 106  0.403  0.500  0.101-  58 0.98
 107  0.577  0.500  0.461-  75 0.98
 108  0.663  0.500  0.405-  75 0.98
 109  0.648  0.000  0.312-  76 1.00
 110  0.102  0.000  0.451-  77 1.00
 111  0.591  0.000  0.373-  76 0.98
 112  0.159  0.000  0.390-  77 0.98
 113  0.161  0.153  0.174-  78 1.00
 114  0.161  0.847  0.174-  79 1.00
 115  0.075  0.121  0.122-  78 0.99
 116  0.075  0.879  0.122-  79 0.99
 117  0.492  0.862  0.446-  80 1.00
 118  0.492  0.138  0.446-  81 1.00
 119  0.633  0.891  0.421-  80 0.99
 120  0.633  0.109  0.421-  81 0.99
 121  0.957  0.636  0.430-  82 0.98
 122  0.957  0.364  0.430-  83 0.98
 123  0.112  0.606  0.424-  82 0.98
 124  0.112  0.394  0.424-  83 0.98
 125  0.780  0.125  0.135-  84 0.99
 126  0.780  0.875  0.135-  85 0.99
 127  0.750  0.199  0.094-  84 0.98
 128  0.750  0.801  0.094-  85 0.98
 129  0.616  0.000  0.214-  86 1.00
 130  0.472  0.000  0.249-  86 0.98
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     9.6018300000
 B/A-ratio  =     1.6721395817
 C/A-ratio  =     2.4891088470
  
  Lattice vectors:
  
 A1 = (   9.6018300000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  16.0556000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.9000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    3684.4991

  direct lattice vectors                    reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004

  position of ions in fractional coordinates (direct lattice)
     0.870975690  0.500000000  0.129001660
     0.489779100  0.500000000  0.223705130
     0.582097000  0.807465180  0.220096570
     0.582097000  0.192534820  0.220096570
     0.004024310  0.000000000  0.220819470
     0.385220900  0.000000000  0.126116000
     0.292903000  0.307465180  0.129724560
     0.292903000  0.692534820  0.129724560
     0.937500000  0.750000000  0.174910560
     0.937500000  0.250000000  0.174910560
     0.128950020  0.750200560  0.380340480
     0.128950020  0.249799440  0.380340480
     0.875000000  0.000000000  0.381699790
     0.375000000  0.500000000  0.381699790
     0.621049980  0.750200560  0.383059100
     0.621049980  0.249799440  0.383059100
     0.881030880  0.828855140  0.302153440
     0.881030880  0.171144860  0.302153440
     0.387150980  0.671077060  0.300977560
     0.387150980  0.328922940  0.300977560
     0.993969120  0.328855140  0.047667690
     0.993969120  0.671144860  0.047667690
     0.487849020  0.171077060  0.048843570
     0.487849020  0.828922940  0.048843570
     0.153838280  0.500000000  0.209432470
     0.800552110  0.500000000  0.264166110
     0.287615730  0.888710210  0.230489530
     0.287615730  0.111289790  0.230489530
     0.721161720  0.000000000  0.140388660
     0.074447890  0.000000000  0.085655020
     0.587384270  0.388710210  0.119331600
     0.587384270  0.611289790  0.119331600
     0.471778210  0.740357170  0.323825100
     0.471778210  0.259642830  0.323825100
     0.968250600  0.759698550  0.322824300
     0.968250600  0.240301450  0.322824300
     0.735022440  0.817473710  0.320790530
     0.735022440  0.182526290  0.320790530
     0.937110850  0.910532350  0.323118640
     0.937110850  0.089467650  0.323118640
     0.440670540  0.590125890  0.324774950
     0.440670540  0.409874110  0.324774950
     0.238246630  0.683611640  0.317754120
     0.238246630  0.316388360  0.317754120
     0.887902930  0.833272600  0.239804790
     0.887902930  0.166727400  0.239804790
     0.402036480  0.667740110  0.239654180
     0.402036480  0.332259890  0.239654180
     0.181232880  0.500000000  0.343805820
     0.783005950  0.671202390  0.205032060
     0.783005950  0.328797610  0.205032060
     0.204907570  0.863829300  0.353017690
     0.204907570  0.136170700  0.353017690
     0.711298600  0.637808180  0.358384920
     0.711298600  0.362191820  0.358384920
     0.085480540  0.686458910  0.218831750
     0.085480540  0.313541090  0.218831750
     0.301354510  0.500000000  0.098054400
     0.403221790  0.240357170  0.025996020
     0.403221790  0.759642830  0.025996020
     0.906749400  0.259698550  0.026996830
     0.906749400  0.740301450  0.026996830
     0.139977560  0.317473710  0.029030600
     0.139977560  0.682526290  0.029030600
     0.937889150  0.410532350  0.026702490
     0.937889150  0.589467650  0.026702490
     0.434329460  0.090125890  0.025046180
     0.434329460  0.909874110  0.025046180
     0.636753370  0.183611640  0.032067010
     0.636753370  0.816388360  0.032067010
     0.987097070  0.333272600  0.110016340
     0.987097070  0.666727400  0.110016340
     0.472963520  0.167740110  0.110166950
     0.472963520  0.832259890  0.110166950
     0.568767120  0.500000000  0.419593760
     0.677914880  0.000000000  0.351958780
     0.072085120  0.000000000  0.411440800
     0.091994050  0.171202390  0.144789070
     0.091994050  0.828797610  0.144789070
     0.545092430  0.863829300  0.410381890
     0.545092430  0.136170700  0.410381890
     0.038701400  0.637808180  0.405014660
     0.038701400  0.362191820  0.405014660
     0.789519460  0.186458910  0.130989380
     0.789519460  0.813541090  0.130989380
     0.573645490  0.000000000  0.251766730
     0.172869880  0.500000000  0.302834780
     0.086650660  0.500000000  0.358835270
     0.714137460  0.652908630  0.176204890
     0.714137460  0.347091370  0.176204890
     0.800203200  0.620872400  0.227991630
     0.800203200  0.379127600  0.227991630
     0.258454560  0.861709210  0.317351110
     0.258454560  0.138290790  0.317351110
     0.116906650  0.891175810  0.342401060
     0.116906650  0.108824190  0.342401060
     0.793067400  0.636171400  0.333733610
     0.793067400  0.363828600  0.333733610
     0.637583920  0.605716950  0.339892320
     0.637583920  0.394283050  0.339892320
     0.095168000  0.625306060  0.215260820
     0.095168000  0.374693940  0.215260820
     0.125139530  0.699067250  0.255759670
     0.125139530  0.300932750  0.255759670
     0.259443420  0.500000000  0.136279850
     0.403156100  0.500000000  0.101008250
     0.577130120  0.500000000  0.460564800
     0.663349340  0.500000000  0.404564310
     0.647903150  0.000000000  0.312080380
     0.102096850  0.000000000  0.451319200
     0.591208630  0.000000000  0.373435450
     0.158791370  0.000000000  0.389964140
     0.160862540  0.152908630  0.173616240
     0.160862540  0.847091370  0.173616240
     0.074796800  0.120872400  0.121829500
     0.074796800  0.879127600  0.121829500
     0.491545440  0.861709210  0.446048470
     0.491545440  0.138290790  0.446048470
     0.633093350  0.891175810  0.420998530
     0.633093350  0.108824190  0.420998530
     0.956932600  0.636171400  0.429665970
     0.956932600  0.363828600  0.429665970
     0.112416080  0.605716950  0.423507260
     0.112416080  0.394283050  0.423507260
     0.779832000  0.125306060  0.134560310
     0.779832000  0.874693940  0.134560310
     0.749860470  0.199067250  0.094061460
     0.749860470  0.800932750  0.094061460
     0.615556580  0.000000000  0.213541280
     0.471843900  0.000000000  0.248812880

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130

----------------------------------------------------------------------------------------

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.052073407  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.062283565  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.041841004     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.052073407  0.062283565  0.041841004

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052073  0.000000  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    352
   number of dos      NEDOS =    301   number of ions     NIONS =    130
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14169
   dimension x,y,z NGX =    64 NGY =  108 NGZ =  160
   dimension x,y,z NGXF=   128 NGYF=  216 NGZF=  320
   support grid    NGXF=   128 NGYF=  216 NGZF=  320
   ions per type =               8   8   8   8  54  44
   NGX,Y,Z   is equivalent  to a cutoff of  11.08, 11.18, 11.13 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  22.16, 22.37, 22.26 a.u.

 SYSTEM =  kainite_100_48_59_23.9_0.08_700_D2_norma
 POSCAR =  kainite_100_48_59_23.9_0.08_700_D2_norma

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  700.0 eV  51.45 Ry    7.17 a.u.  20.71 34.64 51.56*2*pi/ulx,y,z
   ENINI  =  700.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-02   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.8E-01   stopping-criterion for IOM
   NSW    =    500    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    500    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.211E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  39.10 24.30 32.07 35.45 16.00  1.00
  Ionic Valenz
   ZVAL   =   9.00  2.00  6.00  7.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   2.03  1.36  1.02  0.99  0.73  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00  1.00
   NELECT =     560.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.71E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.34       191.26
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.873664  1.650987 10.385186  0.763290
  Thomas-Fermi vector in A             =   1.993087
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     1    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           72
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.500
   0.05207341  0.00000000  0.00000000       0.500
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.500
   0.50000000  0.00000000  0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.87097569  0.50000000  0.12900166
   0.48977910  0.50000000  0.22370513
   0.58209700  0.80746518  0.22009657
   0.58209700  0.19253482  0.22009657
   0.00402431  0.00000000  0.22081947
   0.38522090  0.00000000  0.12611600
   0.29290300  0.30746518  0.12972456
   0.29290300  0.69253482  0.12972456
   0.93750000  0.75000000  0.17491056
   0.93750000  0.25000000  0.17491056
   0.12895002  0.75020056  0.38034048
   0.12895002  0.24979944  0.38034048
   0.87500000  0.00000000  0.38169979
   0.37500000  0.50000000  0.38169979
   0.62104998  0.75020056  0.38305910
   0.62104998  0.24979944  0.38305910
   0.88103088  0.82885514  0.30215344
   0.88103088  0.17114486  0.30215344
   0.38715098  0.67107706  0.30097756
   0.38715098  0.32892294  0.30097756
   0.99396912  0.32885514  0.04766769
   0.99396912  0.67114486  0.04766769
   0.48784902  0.17107706  0.04884357
   0.48784902  0.82892294  0.04884357
   0.15383828  0.50000000  0.20943247
   0.80055211  0.50000000  0.26416611
   0.28761573  0.88871021  0.23048953
   0.28761573  0.11128979  0.23048953
   0.72116172  0.00000000  0.14038866
   0.07444789  0.00000000  0.08565502
   0.58738427  0.38871021  0.11933160
   0.58738427  0.61128979  0.11933160
   0.47177821  0.74035717  0.32382510
   0.47177821  0.25964283  0.32382510
   0.96825060  0.75969855  0.32282430
   0.96825060  0.24030145  0.32282430
   0.73502244  0.81747371  0.32079053
   0.73502244  0.18252629  0.32079053
   0.93711085  0.91053235  0.32311864
   0.93711085  0.08946765  0.32311864
   0.44067054  0.59012589  0.32477495
   0.44067054  0.40987411  0.32477495
   0.23824663  0.68361164  0.31775412
   0.23824663  0.31638836  0.31775412
   0.88790293  0.83327260  0.23980479
   0.88790293  0.16672740  0.23980479
   0.40203648  0.66774011  0.23965418
   0.40203648  0.33225989  0.23965418
   0.18123288  0.50000000  0.34380582
   0.78300595  0.67120239  0.20503206
   0.78300595  0.32879761  0.20503206
   0.20490757  0.86382930  0.35301769
   0.20490757  0.13617070  0.35301769
   0.71129860  0.63780818  0.35838492
   0.71129860  0.36219182  0.35838492
   0.08548054  0.68645891  0.21883175
   0.08548054  0.31354109  0.21883175
   0.30135451  0.50000000  0.09805440
   0.40322179  0.24035717  0.02599602
   0.40322179  0.75964283  0.02599602
   0.90674940  0.25969855  0.02699683
   0.90674940  0.74030145  0.02699683
   0.13997756  0.31747371  0.02903060
   0.13997756  0.68252629  0.02903060
   0.93788915  0.41053235  0.02670249
   0.93788915  0.58946765  0.02670249
   0.43432946  0.09012589  0.02504618
   0.43432946  0.90987411  0.02504618
   0.63675337  0.18361164  0.03206701
   0.63675337  0.81638836  0.03206701
   0.98709707  0.33327260  0.11001634
   0.98709707  0.66672740  0.11001634
   0.47296352  0.16774011  0.11016695
   0.47296352  0.83225989  0.11016695
   0.56876712  0.50000000  0.41959376
   0.67791488  0.00000000  0.35195878
   0.07208512  0.00000000  0.41144080
   0.09199405  0.17120239  0.14478907
   0.09199405  0.82879761  0.14478907
   0.54509243  0.86382930  0.41038189
   0.54509243  0.13617070  0.41038189
   0.03870140  0.63780818  0.40501466
   0.03870140  0.36219182  0.40501466
   0.78951946  0.18645891  0.13098938
   0.78951946  0.81354109  0.13098938
   0.57364549  0.00000000  0.25176673
   0.17286988  0.50000000  0.30283478
   0.08665066  0.50000000  0.35883527
   0.71413746  0.65290863  0.17620489
   0.71413746  0.34709137  0.17620489
   0.80020320  0.62087240  0.22799163
   0.80020320  0.37912760  0.22799163
   0.25845456  0.86170921  0.31735111
   0.25845456  0.13829079  0.31735111
   0.11690665  0.89117581  0.34240106
   0.11690665  0.10882419  0.34240106
   0.79306740  0.63617140  0.33373361
   0.79306740  0.36382860  0.33373361
   0.63758392  0.60571695  0.33989232
   0.63758392  0.39428305  0.33989232
   0.09516800  0.62530606  0.21526082
   0.09516800  0.37469394  0.21526082
   0.12513953  0.69906725  0.25575967
   0.12513953  0.30093275  0.25575967
   0.25944342  0.50000000  0.13627985
   0.40315610  0.50000000  0.10100825
   0.57713012  0.50000000  0.46056480
   0.66334934  0.50000000  0.40456431
   0.64790315  0.00000000  0.31208038
   0.10209685  0.00000000  0.45131920
   0.59120863  0.00000000  0.37343545
   0.15879137  0.00000000  0.38996414
   0.16086254  0.15290863  0.17361624
   0.16086254  0.84709137  0.17361624
   0.07479680  0.12087240  0.12182950
   0.07479680  0.87912760  0.12182950
   0.49154544  0.86170921  0.44604847
   0.49154544  0.13829079  0.44604847
   0.63309335  0.89117581  0.42099853
   0.63309335  0.10882419  0.42099853
   0.95693260  0.63617140  0.42966597
   0.95693260  0.36382860  0.42966597
   0.11241608  0.60571695  0.42350726
   0.11241608  0.39428305  0.42350726
   0.77983200  0.12530606  0.13456031
   0.77983200  0.87469394  0.13456031
   0.74986047  0.19906725  0.09406146
   0.74986047  0.80093275  0.09406146
   0.61555658  0.00000000  0.21354128
   0.47184390  0.00000000  0.24881288
 
 position of ions in cartesian coordinates  (Angst):
   8.36296051  8.02780000  3.08313967
   4.70277566  8.02780000  5.34655261
   5.58919644 12.96433794  5.26030802
   5.58919644  3.09126206  5.26030802
   0.03864074  0.00000000  5.27758533
   3.69882559  0.00000000  3.01417240
   2.81240481  4.93653794  3.10041698
   2.81240481 11.11906206  3.10041698
   9.00171562 12.04170000  4.18036238
   9.00171562  4.01390000  4.18036238
   1.23815617 12.04492011  9.09013747
   1.23815617  4.01067989  9.09013747
   8.40160125  0.00000000  9.12262498
   3.60068625  8.02780000  9.12262498
   5.96321633 12.04492011  9.15511249
   5.96321633  4.01067989  9.15511249
   8.45950873 13.30776659  7.22146722
   8.45950873  2.74783341  7.22146722
   3.71735789 10.77454484  7.19336368
   3.71735789  5.28105516  7.19336368
   9.54392252  5.27996659  1.13925779
   9.54392252 10.77563341  1.13925779
   4.68424336  2.74674484  1.16736132
   4.68424336 13.30885516  1.16736132
   1.47712901  8.02780000  5.00543603
   7.68676527  8.02780000  6.31357003
   2.76163734 14.26877565  5.50869977
   2.76163734  1.78682435  5.50869977
   6.92447224  0.00000000  3.35528897
   0.71483598  0.00000000  2.04715498
   5.63996391  6.24097565  2.85202524
   5.63996391  9.81462435  2.85202524
   4.52993417 11.88687858  7.73941989
   4.52993417  4.16872142  7.73941989
   9.29697766 12.19741604  7.71550077
   9.29697766  3.85818396  7.71550077
   7.05756052 13.12503090  7.66689367
   7.05756052  2.93056910  7.66689367
   8.99797907 14.61914320  7.72253550
   8.99797907  1.43645680  7.72253550
   4.23124361  9.47482524  7.76212130
   4.23124361  6.58077476  7.76212130
   2.28760364 10.97579505  7.59432347
   2.28760364  5.07980495  7.59432347
   8.52549299 13.37869156  5.73133448
   8.52549299  2.67690844  5.73133448
   3.86028593 10.72096811  5.72773490
   3.86028593  5.33463189  5.72773490
   1.74016730  8.02780000  8.21695910
   7.51829002 10.77655709  4.90026623
   7.51829002  5.27904291  4.90026623
   1.96748765 13.86929771  8.43712279
   1.96748765  2.18630229  8.43712279
   6.82976824 10.24039301  8.56539959
   6.82976824  5.81520699  8.56539959
   0.82076961 11.02150968  5.23007882
   0.82076961  5.03409032  5.23007882
   2.89355477  8.02780000  2.34350016
   3.87166708  3.85907858  0.62130488
   3.87166708 12.19652142  0.62130488
   8.70645359  4.16961604  0.64522424
   8.70645359 11.88598396  0.64522424
   1.34404073  5.09723090  0.69383134
   1.34404073 10.95836910  0.69383134
   9.00545218  6.59134320  0.63818951
   9.00545218  9.46425680  0.63818951
   4.17035764  1.44702524  0.59860370
   4.17035764 14.60857476  0.59860370
   6.11399761  2.94799505  0.76640154
   6.11399761 13.10760495  0.76640154
   9.47793826  5.35089156  2.62939053
   9.47793826 10.70470844  2.62939053
   4.54131532  2.69316811  2.63299010
   4.54131532 13.36243189  2.63299010
   5.46120520  8.02780000 10.02829086
   6.50922343  0.00000000  8.41181484
   0.69214907  0.00000000  9.83343512
   0.88331123  2.74875709  3.46045877
   0.88331123 13.30684291  3.46045877
   5.23388485 13.86929771  9.80812717
   5.23388485  2.18630229  9.80812717
   0.37160426 10.24039301  9.67985037
   0.37160426  5.81520699  9.67985037
   7.58083164  2.99370968  3.13064618
   7.58083164 13.06189032  3.13064618
   5.50804648  0.00000000  6.01722485
   1.65986720  8.02780000  7.23775124
   0.83200491  8.02780000  8.57616295
   6.85702649 10.48283980  4.21129687
   6.85702649  5.57276020  4.21129687
   7.68341509  9.96847891  5.44899996
   7.68341509  6.08712109  5.44899996
   2.48163675 13.83525839  7.58469153
   2.48163675  2.22034161  7.58469153
   1.12251778 14.30836234  8.18338533
   1.12251778  1.74723766  8.18338533
   7.61489835 10.21411353  7.97623328
   7.61489835  5.84148647  7.97623328
   6.12197241  9.72514906  8.12342645
   6.12197241  6.33045094  8.12342645
   0.91378696 10.03966398  5.14473360
   0.91378696  6.01593602  5.14473360
   1.20156849 11.22394414  6.11265611
   1.20156849  4.83165586  6.11265611
   2.49113161  8.02780000  3.25708842
   3.87103634  8.02780000  2.41409717
   5.54150530  8.02780000 11.00749872
   6.36936759  8.02780000  9.66908701
   6.22105590  0.00000000  7.45872108
   0.98031660  0.00000000 10.78652888
   5.67668476  0.00000000  8.92510726
   1.52468774  0.00000000  9.32014295
   1.54457476  2.45503980  4.14942814
   1.54457476 13.60056020  4.14942814
   0.71818616  1.94067891  2.91172505
   0.71818616 14.11492109  2.91172505
   4.71973575 13.83525839 10.66055843
   4.71973575  2.22034161 10.66055843
   6.07885472 14.30836234 10.06186487
   6.07885472  1.74723766 10.06186487
   9.18830415 10.21411353 10.26901668
   9.18830415  5.84148647 10.26901668
   1.07940009  9.72514906 10.12182351
   1.07940009  6.33045094 10.12182351
   7.48781429  2.01186398  3.21599141
   7.48781429 14.04373602  3.21599141
   7.20003276  3.19614414  2.24806889
   7.20003276 12.85945586  2.24806889
   5.91046964  0.00000000  5.10363659
   4.53056491  0.00000000  5.94662783
 


--------------------------------------------------------------------------------------------------------


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  154987
 k-point   2 :   0.5000 0.0000 0.0000  plane waves:  154914

 maximum and minimum number of plane-waves per node :    154987   154914

 maximum number of plane-waves:    154987
 maximum index in each direction: 
   IXMAX=   20   IYMAX=   34   IZMAX=   51
   IXMIN=  -21   IYMIN=  -34   IZMIN=  -51

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    84 to avoid them
 WARNING: aliasing errors must be expected set NGY to   140 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   210 to avoid them

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   684436. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     515866. kBytes
   fftplans  :      13798. kBytes
   grid      :      68806. kBytes
   one-center:       1054. kBytes
   wavefun   :      54912. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 41   NGY = 69   NGZ =103
  (NGX  =128   NGY  =216   NGZ  =320)
  gives a total of 291387 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     560.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges          690 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.115
 Maximum number of real-space cells 4x 3x 2
 Maximum number of reciprocal cells 2x 3x 4



--------------------------------------- Iteration      1(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.6007041E+04  (-0.2728282E+05)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -131690.99824552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1773.13119712
  PAW double counting   =     28424.29584886   -28041.94105305
  entropy T*S    EENTRO =        -0.03514378
  eigenvalues    EBANDS =     -1640.96340158
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      6007.04133134 eV

  energy without entropy =     6007.07647512  energy(sigma->0) =     6007.05890323


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.5748819E+04  (-0.5575705E+04)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -131690.99824552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1773.13119712
  PAW double counting   =     28424.29584886   -28041.94105305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7389.81798795
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       258.22188875 eV

  energy without entropy =      258.22188875  energy(sigma->0) =      258.22188875


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9806076E+03  (-0.9769962E+03)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -131690.99824552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1773.13119712
  PAW double counting   =     28424.29584886   -28041.94105305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8370.42556087
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -722.38568416 eV

  energy without entropy =     -722.38568416  energy(sigma->0) =     -722.38568416


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2654650E+02  (-0.2646251E+02)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -131690.99824552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1773.13119712
  PAW double counting   =     28424.29584886   -28041.94105305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8396.97205851
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -748.93218180 eV

  energy without entropy =     -748.93218180  energy(sigma->0) =     -748.93218180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.1113160E+01  (-0.1112610E+01)
 number of electron     560.0000062 magnetization 
 augmentation part       42.5026541 magnetization 

 Broyden mixing:
  rms(total) = 0.12695E+02    rms(broyden)= 0.12695E+02
  rms(prec ) = 0.12904E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -131690.99824552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1773.13119712
  PAW double counting   =     28424.29584886   -28041.94105305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8398.08521818
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -750.04534147 eV

  energy without entropy =     -750.04534147  energy(sigma->0) =     -750.04534147


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1013688E+03  (-0.3786817E+02)
 number of electron     560.0000051 magnetization 
 augmentation part       34.9307696 magnetization 

 Broyden mixing:
  rms(total) = 0.79112E+01    rms(broyden)= 0.79111E+01
  rms(prec ) = 0.79806E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6506
  1.6506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132741.89623622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1835.19935126
  PAW double counting   =     41207.13535383   -40847.40921566
  entropy T*S    EENTRO =        -0.01690777
  eigenvalues    EBANDS =     -7285.24098007
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -648.67650532 eV

  energy without entropy =     -648.65959755  energy(sigma->0) =     -648.66805144


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3507173E+02  (-0.4980274E+02)
 number of electron     560.0000022 magnetization 
 augmentation part       30.0629441 magnetization 

 Broyden mixing:
  rms(total) = 0.46279E+01    rms(broyden)= 0.46276E+01
  rms(prec ) = 0.64493E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1709
  1.1709  1.1709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133109.69996233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1848.53740106
  PAW double counting   =     60390.58419607   -60031.96370717
  entropy T*S    EENTRO =        -0.01621641
  eigenvalues    EBANDS =     -6964.74207442
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -683.74823391 eV

  energy without entropy =     -683.73201750  energy(sigma->0) =     -683.74012571


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.8056262E+01  (-0.8983549E+02)
 number of electron     560.0000059 magnetization 
 augmentation part       36.0509444 magnetization 

 Broyden mixing:
  rms(total) = 0.22684E+01    rms(broyden)= 0.22677E+01
  rms(prec ) = 0.26400E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0378
  1.7036  1.0221  0.3878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132640.36445903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1832.98258226
  PAW double counting   =     59523.88921187   -59161.91507402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7413.83636278
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -675.69197240 eV

  energy without entropy =     -675.69197240  energy(sigma->0) =     -675.69197240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1061048E+02  (-0.1996881E+01)
 number of electron     560.0000057 magnetization 
 augmentation part       35.6092410 magnetization 

 Broyden mixing:
  rms(total) = 0.14912E+01    rms(broyden)= 0.14912E+01
  rms(prec ) = 0.19414E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0434
  1.8234  1.1607  0.5946  0.5946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132752.29578524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1839.13639757
  PAW double counting   =     63270.70096301   -62911.13867350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7295.03652396
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -665.08149282 eV

  energy without entropy =     -665.08149282  energy(sigma->0) =     -665.08149282


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1037636E+02  (-0.9051207E+00)
 number of electron     560.0000054 magnetization 
 augmentation part       35.2931640 magnetization 

 Broyden mixing:
  rms(total) = 0.91017E+00    rms(broyden)= 0.91015E+00
  rms(prec ) = 0.14130E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0112
  1.8026  1.1597  0.4776  0.8081  0.8081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132863.48807970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1843.04923641
  PAW double counting   =     64438.76751094   -64080.05089591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7176.53502996
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -654.70512892 eV

  energy without entropy =     -654.70512892  energy(sigma->0) =     -654.70512892


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4100981E+01  (-0.1738510E+00)
 number of electron     560.0000054 magnetization 
 augmentation part       35.2651279 magnetization 

 Broyden mixing:
  rms(total) = 0.84285E+00    rms(broyden)= 0.84285E+00
  rms(prec ) = 0.13237E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0093
  1.6193  1.3392  0.5642  0.6689  0.9321  0.9321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132912.75548227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1843.95671429
  PAW double counting   =     64421.52655074   -64062.93692161
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7123.94713865
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -650.60414820 eV

  energy without entropy =     -650.60414820  energy(sigma->0) =     -650.60414820


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3764459E+01  (-0.1854065E+00)
 number of electron     560.0000052 magnetization 
 augmentation part       35.0836522 magnetization 

 Broyden mixing:
  rms(total) = 0.67604E+00    rms(broyden)= 0.67602E+00
  rms(prec ) = 0.10318E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8884
  1.5977  1.3589  0.9419  0.9419  0.6561  0.5748  0.1477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132957.15380312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1844.81850560
  PAW double counting   =     64269.41098703   -63911.00062036
  entropy T*S    EENTRO =        -0.04007726
  eigenvalues    EBANDS =     -7076.42681003
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.83968884 eV

  energy without entropy =     -646.79961158  energy(sigma->0) =     -646.81965021


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5872662E+00  (-0.7062846E-01)
 number of electron     560.0000051 magnetization 
 augmentation part       34.9567022 magnetization 

 Broyden mixing:
  rms(total) = 0.57695E+00    rms(broyden)= 0.57694E+00
  rms(prec ) = 0.92187E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  1.5797  1.3770  0.9347  0.9347  0.6710  0.5673  0.1810  0.1810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132965.43073591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1844.93795650
  PAW double counting   =     64260.22796033   -63901.81706183
  entropy T*S    EENTRO =        -0.03508620
  eigenvalues    EBANDS =     -7067.68758487
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.25242269 eV

  energy without entropy =     -646.21733649  energy(sigma->0) =     -646.23487959


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1099354E+00  (-0.4366208E-02)
 number of electron     560.0000052 magnetization 
 augmentation part       34.9555737 magnetization 

 Broyden mixing:
  rms(total) = 0.56389E+00    rms(broyden)= 0.56389E+00
  rms(prec ) = 0.90402E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7560
  1.5315  1.4272  0.9237  0.9237  0.6934  0.5621  0.2703  0.2703  0.2014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132967.44778416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1844.93988969
  PAW double counting   =     64249.11394921   -63890.70058150
  entropy T*S    EENTRO =        -0.03828404
  eigenvalues    EBANDS =     -7065.56180577
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.14248727 eV

  energy without entropy =     -646.10420323  energy(sigma->0) =     -646.12334525


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.3352069E+00  (-0.4641419E-01)
 number of electron     560.0000049 magnetization 
 augmentation part       34.7172378 magnetization 

 Broyden mixing:
  rms(total) = 0.55195E+00    rms(broyden)= 0.55189E+00
  rms(prec ) = 0.73541E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  1.4725  1.4725  1.1276  1.1276  0.6570  0.6570  0.4744  0.3903  0.1845  0.1845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132974.68784695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.02204038
  PAW double counting   =     64224.33424120   -63865.92103334
  entropy T*S    EENTRO =        -0.05998923
  eigenvalues    EBANDS =     -7058.04682172
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.80728036 eV

  energy without entropy =     -645.74729113  energy(sigma->0) =     -645.77728575


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.2406842E+00  (-0.2278213E+00)
 number of electron     560.0000047 magnetization 
 augmentation part       34.3625484 magnetization 

 Broyden mixing:
  rms(total) = 0.71301E+00    rms(broyden)= 0.71294E+00
  rms(prec ) = 0.77910E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7129
  1.4788  1.4788  1.0990  1.0990  0.6680  0.6680  0.4737  0.2641  0.2641  0.1742
  0.1742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132985.18718786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.18010101
  PAW double counting   =     64197.76454628   -63839.35660235
  entropy T*S    EENTRO =        -0.04293298
  eigenvalues    EBANDS =     -7047.47664955
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.56659615 eV

  energy without entropy =     -645.52366317  energy(sigma->0) =     -645.54512966


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3162996E-01  (-0.2105775E-02)
 number of electron     560.0000047 magnetization 
 augmentation part       34.3682172 magnetization 

 Broyden mixing:
  rms(total) = 0.66863E+00    rms(broyden)= 0.66862E+00
  rms(prec ) = 0.72863E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7090
  1.4762  1.4762  1.0335  1.0335  0.6140  0.6140  0.6622  0.6622  0.4736  0.1914
  0.1353  0.1353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132985.29195287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.18295190
  PAW double counting   =     64193.77386496   -63835.36461184
  entropy T*S    EENTRO =        -0.04581238
  eigenvalues    EBANDS =     -7047.34153525
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.53496619 eV

  energy without entropy =     -645.48915381  energy(sigma->0) =     -645.51206000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3471563E+00  (-0.3284533E+00)
 number of electron     560.0000049 magnetization 
 augmentation part       34.8132141 magnetization 

 Broyden mixing:
  rms(total) = 0.55738E+00    rms(broyden)= 0.55729E+00
  rms(prec ) = 0.79861E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  1.3730  1.3730  1.6355  1.3572  0.8261  0.8261  0.6776  0.6776  0.4477  0.4477
  0.2729  0.1370  0.1370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132976.11227979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1844.96352364
  PAW double counting   =     64213.85514403   -63855.43391046
  entropy T*S    EENTRO =        -0.05095578
  eigenvalues    EBANDS =     -7056.65577341
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.88212247 eV

  energy without entropy =     -645.83116669  energy(sigma->0) =     -645.85664458


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1975279E+00  (-0.2741584E+00)
 number of electron     560.0000054 magnetization 
 augmentation part       35.2258955 magnetization 

 Broyden mixing:
  rms(total) = 0.98430E+00    rms(broyden)= 0.98422E+00
  rms(prec ) = 0.12631E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8206
  1.7584  1.7584  1.5493  1.5493  0.8849  0.7638  0.7638  0.5775  0.5775  0.5341
  0.2486  0.2486  0.1370  0.1370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -132991.33514059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1844.94502486
  PAW double counting   =     64130.09746883   -63771.67598207
  entropy T*S    EENTRO =        -0.03021949
  eigenvalues    EBANDS =     -7041.63293122
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.07965039 eV

  energy without entropy =     -646.04943089  energy(sigma->0) =     -646.06454064


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1850090E+00  (-0.8208500E+00)
 number of electron     560.0000057 magnetization 
 augmentation part       34.6765298 magnetization 

 Broyden mixing:
  rms(total) = 0.77291E+00    rms(broyden)= 0.77277E+00
  rms(prec ) = 0.94719E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  1.8613  1.8613  1.4715  1.4715  0.8397  0.8397  0.5533  0.5533  0.6967  0.6967
  0.4900  0.2524  0.2524  0.1368  0.1368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133015.77239039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.17721178
  PAW double counting   =     63931.77131892   -63573.34035726
  entropy T*S    EENTRO =        -0.03758028
  eigenvalues    EBANDS =     -7017.24497349
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.89464142 eV

  energy without entropy =     -645.85706114  energy(sigma->0) =     -645.87585128


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1648999E+01  (-0.3247814E+01)
 number of electron     560.0000046 magnetization 
 augmentation part       33.5387346 magnetization 

 Broyden mixing:
  rms(total) = 0.17306E+01    rms(broyden)= 0.17305E+01
  rms(prec ) = 0.21543E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  1.8724  1.8724  1.4725  1.4725  0.8259  0.8259  0.6999  0.6999  0.5455  0.5455
  0.4950  0.2538  0.2538  0.1368  0.1368  0.0405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133078.47189768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.92140432
  PAW double counting   =     63839.28282754   -63480.87868141
  entropy T*S    EENTRO =        -0.07628729
  eigenvalues    EBANDS =     -6956.87313494
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.54364016 eV

  energy without entropy =     -647.46735288  energy(sigma->0) =     -647.50549652


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.5121964E+00  (-0.3746898E-01)
 number of electron     560.0000047 magnetization 
 augmentation part       33.6043261 magnetization 

 Broyden mixing:
  rms(total) = 0.16308E+01    rms(broyden)= 0.16308E+01
  rms(prec ) = 0.20263E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7212
  1.8599  1.8599  1.4795  1.4795  0.8289  0.8289  0.5442  0.5442  0.6952  0.6952
  0.4950  0.2530  0.2530  0.1367  0.1367  0.0854  0.0854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133076.15123431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.90426984
  PAW double counting   =     63868.84198442   -63510.43541394
  entropy T*S    EENTRO =        -0.07951335
  eigenvalues    EBANDS =     -6958.66366568
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -647.03144373 eV

  energy without entropy =     -646.95193037  energy(sigma->0) =     -646.99168705


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2916063E+00  (-0.1425326E-01)
 number of electron     560.0000048 magnetization 
 augmentation part       33.7142381 magnetization 

 Broyden mixing:
  rms(total) = 0.15174E+01    rms(broyden)= 0.15173E+01
  rms(prec ) = 0.18655E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  1.8500  1.8500  1.4990  1.4990  0.8615  0.8615  0.6634  0.6634  0.5419  0.5419
  0.4803  0.2514  0.2514  0.2059  0.2059  0.1368  0.1368  0.0895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133073.42537487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.87525880
  PAW double counting   =     63889.53598332   -63531.12988980
  entropy T*S    EENTRO =        -0.07680164
  eigenvalues    EBANDS =     -6961.07114251
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.73983740 eV

  energy without entropy =     -646.66303575  energy(sigma->0) =     -646.70143658


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5541399E+00  (-0.4097771E-01)
 number of electron     560.0000050 magnetization 
 augmentation part       33.8107154 magnetization 

 Broyden mixing:
  rms(total) = 0.13630E+01    rms(broyden)= 0.13630E+01
  rms(prec ) = 0.16618E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6903
  1.9338  1.9338  1.5165  1.5165  0.8842  0.8842  0.5483  0.5483  0.6338  0.6338
  0.4701  0.2997  0.2997  0.2558  0.2558  0.1371  0.1371  0.1209  0.1057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133068.90587876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.83120309
  PAW double counting   =     63950.94448368   -63592.55041548
  entropy T*S    EENTRO =        -0.08935775
  eigenvalues    EBANDS =     -6964.96786163
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.18569755 eV

  energy without entropy =     -646.09633980  energy(sigma->0) =     -646.14101867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4410372E-01  (-0.2995017E-01)
 number of electron     560.0000050 magnetization 
 augmentation part       33.8230432 magnetization 

 Broyden mixing:
  rms(total) = 0.13903E+01    rms(broyden)= 0.13902E+01
  rms(prec ) = 0.16933E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6713
  1.9554  1.9554  1.4862  1.4862  0.8666  0.8666  0.6375  0.6375  0.5407  0.5407
  0.4154  0.4154  0.4475  0.2612  0.2612  0.1371  0.1371  0.1513  0.1513  0.0765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133071.87547944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.86921859
  PAW double counting   =     63989.65220048   -63631.26963995
  entropy T*S    EENTRO =        -0.06179923
  eigenvalues    EBANDS =     -6962.00822358
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -646.14159383 eV

  energy without entropy =     -646.07979460  energy(sigma->0) =     -646.11069421


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2692992E+00  (-0.1209495E-01)
 number of electron     560.0000051 magnetization 
 augmentation part       33.8682934 magnetization 

 Broyden mixing:
  rms(total) = 0.12526E+01    rms(broyden)= 0.12526E+01
  rms(prec ) = 0.15191E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  1.9338  1.9338  1.4712  1.4712  0.6942  0.6942  0.8370  0.8370  0.5408  0.5408
  0.6549  0.6210  0.4644  0.2973  0.2973  0.2511  0.2511  0.1369  0.1369  0.1309
  0.0840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133069.84830083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.88166130
  PAW double counting   =     64023.06359464   -63664.68862518
  entropy T*S    EENTRO =        -0.07168918
  eigenvalues    EBANDS =     -6963.76106469
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.87229464 eV

  energy without entropy =     -645.80060546  energy(sigma->0) =     -645.83645005


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6175641E+00  (-0.1547227E+00)
 number of electron     560.0000055 magnetization 
 augmentation part       34.1754349 magnetization 

 Broyden mixing:
  rms(total) = 0.88675E+00    rms(broyden)= 0.88671E+00
  rms(prec ) = 0.10197E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  1.9787  1.9787  1.3951  1.3951  0.8532  0.8532  0.9080  0.9080  0.5143  0.5143
  0.6140  0.5981  0.4911  0.4911  0.2914  0.2914  0.2532  0.2532  0.1369  0.1369
  0.1304  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133060.06356523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.75015898
  PAW double counting   =     64108.05396907   -63749.67374834
  entropy T*S    EENTRO =        -0.05964478
  eigenvalues    EBANDS =     -6972.81402954
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.25473055 eV

  energy without entropy =     -645.19508577  energy(sigma->0) =     -645.22490816


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.7585674E-01  (-0.5897131E-01)
 number of electron     560.0000053 magnetization 
 augmentation part       34.0179002 magnetization 

 Broyden mixing:
  rms(total) = 0.62112E+00    rms(broyden)= 0.62108E+00
  rms(prec ) = 0.76058E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6651
  1.9741  1.9741  1.4025  1.4025  0.8937  0.8937  0.8887  0.8887  0.7021  0.5164
  0.5164  0.5520  0.4943  0.4943  0.2884  0.2884  0.2540  0.2540  0.1369  0.1369
  0.1313  0.1313  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133064.55141824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.82890663
  PAW double counting   =     64161.69197865   -63803.31639067
  entropy T*S    EENTRO =        -0.09407532
  eigenvalues    EBANDS =     -6968.29000415
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.17887381 eV

  energy without entropy =     -645.08479849  energy(sigma->0) =     -645.13183615


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.6953696E-01  (-0.1036980E-01)
 number of electron     560.0000054 magnetization 
 augmentation part       34.1203782 magnetization 

 Broyden mixing:
  rms(total) = 0.59607E+00    rms(broyden)= 0.59607E+00
  rms(prec ) = 0.70031E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  2.0810  1.7734  1.3675  1.3675  1.2336  1.2336  0.9050  0.9050  0.7392  0.6211
  0.6211  0.5311  0.5311  0.5936  0.4487  0.2941  0.2941  0.2539  0.2539  0.2201
  0.1369  0.1369  0.1306  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133061.49682514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.78777804
  PAW double counting   =     64177.92519282   -63819.54590094
  entropy T*S    EENTRO =        -0.08452013
  eigenvalues    EBANDS =     -6971.24719080
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -645.10933685 eV

  energy without entropy =     -645.02481672  energy(sigma->0) =     -645.06707678


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2213800E+00  (-0.8445385E-01)
 number of electron     560.0000054 magnetization 
 augmentation part       34.3393163 magnetization 

 Broyden mixing:
  rms(total) = 0.35572E+00    rms(broyden)= 0.35564E+00
  rms(prec ) = 0.42536E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  2.1424  1.6741  1.4538  1.4538  1.2260  1.2260  0.8632  0.8632  0.6477  0.6477
  0.5292  0.5292  0.7383  0.6536  0.4842  0.2945  0.2945  0.2538  0.2538  0.2129
  0.1369  0.1369  0.1306  0.0839  0.0702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133056.79205251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.69302577
  PAW double counting   =     64259.40558298   -63901.02193494
  entropy T*S    EENTRO =        -0.08921637
  eigenvalues    EBANDS =     -6975.63549109
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.88795685 eV

  energy without entropy =     -644.79874048  energy(sigma->0) =     -644.84334867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4770485E-01  (-0.8494528E-02)
 number of electron     560.0000053 magnetization 
 augmentation part       34.2747803 magnetization 

 Broyden mixing:
  rms(total) = 0.26269E+00    rms(broyden)= 0.26268E+00
  rms(prec ) = 0.32547E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  2.1422  1.7152  1.4941  1.4941  1.1875  1.1875  0.8915  0.7988  0.7988  0.6628
  0.6628  0.5280  0.5280  0.6034  0.4571  0.2966  0.2966  0.2539  0.2539  0.2485
  0.1369  0.1369  0.1306  0.1331  0.1331  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133054.02433898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.66994768
  PAW double counting   =     64290.71732471   -63932.32518226
  entropy T*S    EENTRO =        -0.08748245
  eigenvalues    EBANDS =     -6978.34264999
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.84025200 eV

  energy without entropy =     -644.75276955  energy(sigma->0) =     -644.79651077


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1079325E-02  (-0.8633293E-03)
 number of electron     560.0000052 magnetization 
 augmentation part       34.2730346 magnetization 

 Broyden mixing:
  rms(total) = 0.24003E+00    rms(broyden)= 0.24003E+00
  rms(prec ) = 0.30457E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6914
  2.3309  1.5996  1.5996  1.5604  1.1155  1.1155  1.1259  0.8936  0.8936  0.5202
  0.5202  0.7795  0.5702  0.5702  0.6446  0.5991  0.2913  0.2913  0.3287  0.2538
  0.2538  0.1369  0.1369  0.1617  0.1617  0.1306  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133054.09500352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.67187516
  PAW double counting   =     64297.84436107   -63939.45261424
  entropy T*S    EENTRO =        -0.08627616
  eigenvalues    EBANDS =     -6978.27580293
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.84133132 eV

  energy without entropy =     -644.75505516  energy(sigma->0) =     -644.79819324


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1088387E-01  (-0.3378324E-01)
 number of electron     560.0000054 magnetization 
 augmentation part       34.4222336 magnetization 

 Broyden mixing:
  rms(total) = 0.43975E+00    rms(broyden)= 0.43972E+00
  rms(prec ) = 0.51050E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6869
  2.3145  1.6679  1.6679  1.4618  1.3464  1.0795  1.0795  0.9454  0.9454  0.7620
  0.7620  0.5215  0.5215  0.5846  0.5846  0.5399  0.2911  0.2911  0.2736  0.2736
  0.2545  0.2545  0.1369  0.1369  0.1608  0.1608  0.1306  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133055.41114328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.66362172
  PAW double counting   =     64319.34547964   -63960.94584067
  entropy T*S    EENTRO =        -0.09651806
  eigenvalues    EBANDS =     -6976.93817611
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.83044746 eV

  energy without entropy =     -644.73392940  energy(sigma->0) =     -644.78218843


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.5078182E-01  (-0.3136921E-01)
 number of electron     560.0000053 magnetization 
 augmentation part       34.5498619 magnetization 

 Broyden mixing:
  rms(total) = 0.34157E+00    rms(broyden)= 0.34156E+00
  rms(prec ) = 0.39204E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6917
  2.2968  1.6583  1.6583  1.5896  1.5896  1.0107  1.0107  0.9523  0.9523  0.8737
  0.5274  0.5274  0.5571  0.5571  0.6486  0.5768  0.4275  0.4275  0.2923  0.2923
  0.3135  0.2531  0.2531  0.1369  0.1369  0.1621  0.1621  0.1306  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133050.16325485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.62480604
  PAW double counting   =     64362.81988672   -64004.40933064
  entropy T*S    EENTRO =        -0.10416829
  eigenvalues    EBANDS =     -6982.09973392
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.77966563 eV

  energy without entropy =     -644.67549735  energy(sigma->0) =     -644.72758149


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1650407E-01  (-0.6043148E-01)
 number of electron     560.0000052 magnetization 
 augmentation part       34.5020858 magnetization 

 Broyden mixing:
  rms(total) = 0.13772E+00    rms(broyden)= 0.13761E+00
  rms(prec ) = 0.20242E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6869
  2.3297  1.6824  1.6824  1.6314  1.6314  1.0288  1.0288  0.9525  0.8549  0.8549
  0.5286  0.5286  0.5787  0.5787  0.5920  0.5920  0.4722  0.4407  0.4407  0.2919
  0.2919  0.2532  0.2532  0.2757  0.1369  0.1369  0.1617  0.1617  0.1306  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133048.19992657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.61780060
  PAW double counting   =     64399.24452995   -64040.84029791
  entropy T*S    EENTRO =        -0.09401884
  eigenvalues    EBANDS =     -6984.04337810
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.76316157 eV

  energy without entropy =     -644.66914273  energy(sigma->0) =     -644.71615215


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1276466E-01  (-0.2264828E-01)
 number of electron     560.0000052 magnetization 
 augmentation part       34.3072603 magnetization 

 Broyden mixing:
  rms(total) = 0.15130E+00    rms(broyden)= 0.15126E+00
  rms(prec ) = 0.17797E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  2.3268  1.6668  1.6668  1.6878  1.6878  1.0621  1.0621  0.9288  0.8737  0.8737
  0.6411  0.6411  0.5270  0.5270  0.6055  0.6055  0.4671  0.4024  0.4024  0.2932
  0.2932  0.3126  0.3126  0.2531  0.2531  0.1369  0.1369  0.1622  0.1622  0.1306
  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133052.79051674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.66959329
  PAW double counting   =     64391.40989129   -64033.01192523
  entropy T*S    EENTRO =        -0.09560588
  eigenvalues    EBANDS =     -6979.48396293
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.75039691 eV

  energy without entropy =     -644.65479103  energy(sigma->0) =     -644.70259397


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.4026416E-02  (-0.6407880E-02)
 number of electron     560.0000052 magnetization 
 augmentation part       34.4084639 magnetization 

 Broyden mixing:
  rms(total) = 0.88625E-01    rms(broyden)= 0.88618E-01
  rms(prec ) = 0.10301E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  2.3751  1.6526  1.6526  1.8903  1.8903  1.0809  1.0809  0.9565  0.9565  0.9654
  0.7421  0.7421  0.5250  0.5250  0.6323  0.5733  0.5733  0.5415  0.4317  0.4317
  0.2928  0.2928  0.3137  0.3137  0.2531  0.2531  0.1369  0.1369  0.1621  0.1621
  0.1306  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133051.18345819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.65407100
  PAW double counting   =     64409.02837494   -64050.62894344
  entropy T*S    EENTRO =        -0.09868451
  eigenvalues    EBANDS =     -6981.06985959
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.74637049 eV

  energy without entropy =     -644.64768598  energy(sigma->0) =     -644.69702824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.3317829E-02  (-0.1689353E-02)
 number of electron     560.0000052 magnetization 
 augmentation part       34.4304484 magnetization 

 Broyden mixing:
  rms(total) = 0.10779E+00    rms(broyden)= 0.10778E+00
  rms(prec ) = 0.12935E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7238
  2.3757  1.9630  1.9630  1.6745  1.6745  1.0771  1.0771  1.0762  0.8071  0.8071
  0.8863  0.8863  0.6908  0.6908  0.5258  0.5258  0.6347  0.6347  0.5176  0.4244
  0.4244  0.2928  0.2928  0.3217  0.3217  0.2531  0.2531  0.1369  0.1369  0.1621
  0.1621  0.1306  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133054.02919086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.66194321
  PAW double counting   =     64402.99581622   -64044.59780487
  entropy T*S    EENTRO =        -0.09996439
  eigenvalues    EBANDS =     -6978.22598126
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.74305266 eV

  energy without entropy =     -644.64308827  energy(sigma->0) =     -644.69307047


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.5037479E-02  (-0.1521102E-02)
 number of electron     560.0000052 magnetization 
 augmentation part       34.3867211 magnetization 

 Broyden mixing:
  rms(total) = 0.10431E+00    rms(broyden)= 0.10431E+00
  rms(prec ) = 0.11340E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7403
  2.5028  2.5028  1.6685  1.6685  1.4551  1.4551  1.0956  1.0956  0.8766  0.8766
  0.8897  0.8897  0.7509  0.7509  0.5258  0.5258  0.5746  0.5746  0.5446  0.5446
  0.4284  0.4284  0.2928  0.2928  0.3206  0.3206  0.2531  0.2531  0.1369  0.1369
  0.1621  0.1621  0.1306  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133056.52361233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.66827941
  PAW double counting   =     64394.38296864   -64035.98289767
  entropy T*S    EENTRO =        -0.10068630
  eigenvalues    EBANDS =     -6975.73419624
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.73801519 eV

  energy without entropy =     -644.63732889  energy(sigma->0) =     -644.68767204


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1692128E-02  (-0.1470981E-02)
 number of electron     560.0000051 magnetization 
 augmentation part       34.3618201 magnetization 

 Broyden mixing:
  rms(total) = 0.82249E-01    rms(broyden)= 0.82244E-01
  rms(prec ) = 0.90469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7389
  2.5520  2.5520  1.6661  1.6661  1.4797  1.4797  1.0978  1.0978  0.9520  0.9520
  0.8658  0.8658  0.7390  0.7390  0.5257  0.5257  0.6446  0.5794  0.5794  0.5233
  0.4269  0.4269  0.2928  0.2928  0.3773  0.3216  0.3216  0.2531  0.2531  0.1369
  0.1369  0.1621  0.1621  0.1306  0.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133058.61113850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.67421135
  PAW double counting   =     64386.51161346   -64028.10888034
  entropy T*S    EENTRO =        -0.10005769
  eigenvalues    EBANDS =     -6973.65420066
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.73632306 eV

  energy without entropy =     -644.63626537  energy(sigma->0) =     -644.68629422


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.2601578E-04  (-0.1547524E-03)
 number of electron     560.0000051 magnetization 
 augmentation part       34.3618201 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       468.64792018
  Ewald energy   TEWEN  =    100940.73927090
  -Hartree energ DENC   =   -133058.83805175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1845.66976400
  PAW double counting   =     64384.51403742   -64026.11372029
  entropy T*S    EENTRO =        -0.09988642
  eigenvalues    EBANDS =     -6973.42056930
  atomic energy  EATOM  =     35774.16493822
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -644.73629704 eV

  energy without entropy =     -644.63641063  energy(sigma->0) =     -644.68635384


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.9483       2 -38.9079       3 -38.9900       4 -38.9900       5 -39.3697
       6 -37.7534       7 -37.7032       8 -37.7032       9 -42.3192      10 -42.3192
      11 -45.9367      12 -45.9367      13 -45.4941      14 -45.5507      15 -45.8713
      16 -45.8713      17-100.3833      18-100.3833      19-100.0464      20-100.0464
      21 -96.7025      22 -96.7025      23 -96.6715      24 -96.6715      25 -97.5052
      26 -97.6963      27 -97.3769      28 -97.3769      29 -96.4280      30 -95.3691
      31 -95.5578      32 -95.5578      33 -79.9307      34 -79.9307      35 -80.1450
      36 -80.1450      37 -80.0344      38 -80.0344      39 -80.3009      40 -80.3009
      41 -80.0143      42 -80.0143      43 -79.8602      44 -79.8602      45 -79.4060
      46 -79.4060      47 -78.9013      48 -78.9013      49 -80.6460      50 -78.6148
      51 -78.6148      52 -80.7887      53 -80.7887      54 -81.2693      55 -81.2693
      56 -79.0514      57 -79.0514      58 -76.5487      59 -76.8130      60 -76.8130
      61 -76.7409      62 -76.7409      63 -76.7888      64 -76.7888      65 -76.7085
      66 -76.7085      67 -76.8057      68 -76.8057      69 -76.7751      70 -76.7751
      71 -76.8578      72 -76.8578      73 -76.7033      74 -76.7033      75 -81.9506
      76 -80.6125      77 -82.0514      78 -77.9914      79 -77.9914      80 -81.9070
      81 -81.9070      82 -81.8804      83 -81.8804      84 -77.7556      85 -77.7556
      86 -79.1586      87 -43.7085      88 -44.4999      89 -41.4139      90 -41.4139
      91 -42.3391      92 -42.3391      93 -43.6359      94 -43.6359      95 -44.3762
      96 -44.3762      97 -44.6814      98 -44.6814      99 -44.6228     100 -44.6228
     101 -42.4426     102 -42.4426     103 -42.7861     104 -42.7861     105 -40.5532
     106 -40.3635     107 -45.5053     108 -45.5125     109 -43.3094     110 -45.4766
     111 -44.6031     112 -45.5631     113 -41.5581     114 -41.5581     115 -41.1108
     116 -41.1108     117 -45.2625     118 -45.2625     119 -45.1579     120 -45.1579
     121 -45.3889     122 -45.3889     123 -45.1820     124 -45.1820     125 -41.2275
     126 -41.2275     127 -40.8749     128 -40.8749     129 -42.1429     130 -42.8678
 
 
 
 E-fermi :  -2.6883     XC(G=0):  -4.2142     alpha+bet : -3.1975

 Fermi energy:        -2.6883302807

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0894      2.00000
      2     -31.7181      2.00000
      3     -31.7180      2.00000
      4     -31.6460      2.00000
      5     -30.6631      2.00000
      6     -30.4862      2.00000
      7     -30.4308      2.00000
      8     -30.4307      2.00000
      9     -28.8028      2.00000
     10     -28.7959      2.00000
     11     -28.4702      2.00000
     12     -28.4644      2.00000
     13     -26.6147      2.00000
     14     -26.5304      2.00000
     15     -26.4697      2.00000
     16     -26.4553      2.00000
     17     -26.4506      2.00000
     18     -26.4446      2.00000
     19     -25.8654      2.00000
     20     -25.8558      2.00000
     21     -25.4546      2.00000
     22     -25.4409      2.00000
     23     -25.3180      2.00000
     24     -25.3151      2.00000
     25     -25.2759      2.00000
     26     -25.2743      2.00000
     27     -25.2721      2.00000
     28     -25.2430      2.00000
     29     -24.8256      2.00000
     30     -24.7947      2.00000
     31     -24.7128      2.00000
     32     -24.6984      2.00000
     33     -24.5067      2.00000
     34     -24.4824      2.00000
     35     -24.4419      2.00000
     36     -24.4191      2.00000
     37     -24.1762      2.00000
     38     -24.1691      2.00000
     39     -23.8347      2.00000
     40     -23.8291      2.00000
     41     -23.7330      2.00000
     42     -23.7288      2.00000
     43     -23.6889      2.00000
     44     -23.2556      2.00000
     45     -23.2512      2.00000
     46     -22.6500      2.00000
     47     -22.6473      2.00000
     48     -22.3945      2.00000
     49     -22.3909      2.00000
     50     -21.2904      2.00000
     51     -21.2883      2.00000
     52     -21.2192      2.00000
     53     -21.2156      2.00000
     54     -21.1761      2.00000
     55     -21.0928      2.00000
     56     -21.0927      2.00000
     57     -20.9956      2.00000
     58     -20.9933      2.00000
     59     -20.9126      2.00000
     60     -20.9041      2.00000
     61     -20.8706      2.00000
     62     -20.8593      2.00000
     63     -17.2527      2.00000
     64     -17.1290      2.00000
     65     -17.0866      2.00000
     66     -16.9606      2.00000
     67     -16.0509      2.00000
     68     -15.6524      2.00000
     69     -15.6278      2.00000
     70     -15.5288      2.00000
     71     -15.3943      2.00000
     72     -15.3126      2.00000
     73     -15.2848      2.00000
     74     -15.2681      2.00000
     75     -15.2677      2.00000
     76     -15.2580      2.00000
     77     -15.2067      2.00000
     78     -15.2011      2.00000
     79     -15.1740      2.00000
     80     -15.0061      2.00000
     81     -14.9730      2.00000
     82     -14.8324      2.00000
     83     -14.7911      2.00000
     84     -14.6081      2.00000
     85     -14.5778      2.00000
     86     -14.3874      2.00000
     87     -14.3751      2.00000
     88     -14.3441      2.00000
     89     -14.2393      2.00000
     90     -14.1752      2.00000
     91     -14.1675      2.00000
     92     -14.1542      2.00000
     93     -14.1397      2.00000
     94     -14.1323      2.00000
     95     -14.0503      2.00000
     96     -14.0079      2.00000
     97     -13.9939      2.00000
     98     -13.9777      2.00000
     99     -13.9714      2.00000
    100     -13.9476      2.00000
    101     -13.9339      2.00000
    102     -13.9326      2.00000
    103     -13.9005      2.00000
    104     -13.8995      2.00000
    105     -13.6525      2.00000
    106     -13.6175      2.00000
    107     -13.1416      2.00000
    108     -13.1199      2.00000
    109     -13.0919      2.00000
    110     -13.0146      2.00000
    111     -12.6691      2.00000
    112     -12.4771      2.00000
    113     -12.4761      2.00000
    114     -12.3225      2.00000
    115     -12.2008      2.00000
    116     -11.8770      2.00000
    117     -11.8164      2.00000
    118     -11.7965      2.00000
    119     -11.7243      2.00000
    120     -11.7150      2.00000
    121     -11.6796      2.00000
    122     -11.6547      2.00000
    123     -11.5643      2.00000
    124     -11.5166      2.00000
    125     -11.4369      2.00000
    126     -11.1186      2.00000
    127     -11.0075      2.00000
    128     -10.9770      2.00000
    129     -10.9744      2.00000
    130     -10.9351      2.00000
    131     -10.9154      2.00000
    132     -10.9047      2.00000
    133     -10.8942      2.00000
    134     -10.8503      2.00000
    135     -10.7351      2.00000
    136     -10.7137      2.00000
    137     -10.7021      2.00000
    138     -10.6741      2.00000
    139     -10.4962      2.00000
    140     -10.4801      2.00000
    141     -10.4708      2.00000
    142     -10.4362      2.00000
    143     -10.3988      2.00000
    144     -10.3338      2.00000
    145     -10.3095      2.00000
    146     -10.0962      2.00000
    147      -9.9965      2.00000
    148      -9.4131      2.00000
    149      -9.3778      2.00000
    150      -9.3324      2.00000
    151      -9.2802      2.00000
    152      -9.2512      2.00000
    153      -9.1974      2.00000
    154      -9.1229      2.00000
    155      -9.0411      2.00000
    156      -8.9915      2.00000
    157      -8.9687      2.00000
    158      -8.8619      2.00000
    159      -8.8579      2.00000
    160      -8.8050      2.00000
    161      -8.7983      2.00000
    162      -8.7857      2.00000
    163      -8.7240      2.00000
    164      -8.7068      2.00000
    165      -8.6056      2.00000
    166      -8.5694      2.00000
    167      -8.4871      2.00000
    168      -8.4416      2.00000
    169      -8.4275      2.00000
    170      -8.4097      2.00000
    171      -8.3208      2.00000
    172      -8.3114      2.00000
    173      -8.2263      2.00000
    174      -8.1966      2.00000
    175      -8.1752      2.00000
    176      -8.1415      2.00000
    177      -8.1226      2.00000
    178      -8.1040      2.00000
    179      -8.0851      2.00000
    180      -8.0782      2.00000
    181      -8.0672      2.00000
    182      -8.0502      2.00000
    183      -8.0177      2.00000
    184      -8.0138      2.00000
    185      -7.9728      2.00000
    186      -7.9354      2.00000
    187      -7.9055      2.00000
    188      -7.8296      2.00000
    189      -7.8141      2.00000
    190      -7.7850      2.00000
    191      -7.7569      2.00000
    192      -7.7073      2.00000
    193      -7.6998      2.00000
    194      -7.6806      2.00000
    195      -7.6306      2.00000
    196      -7.5617      2.00000
    197      -7.5552      2.00000
    198      -7.4692      2.00000
    199      -7.3812      2.00000
    200      -7.3265      2.00000
    201      -7.1535      2.00000
    202      -6.7553      2.00000
    203      -6.6416      2.00000
    204      -6.4950      2.00000
    205      -6.3815      2.00000
    206      -6.3747      2.00000
    207      -6.3067      2.00000
    208      -6.3010      2.00000
    209      -6.2966      2.00000
    210      -6.2929      2.00000
    211      -6.2078      2.00000
    212      -6.1931      2.00000
    213      -5.9908      2.00000
    214      -5.9444      2.00000
    215      -5.9346      2.00000
    216      -5.8740      2.00000
    217      -5.8107      2.00000
    218      -5.6830      2.00000
    219      -5.6511      2.00000
    220      -5.5480      2.00000
    221      -5.5436      2.00000
    222      -5.4803      2.00000
    223      -5.4584      2.00000
    224      -5.4442      2.00000
    225      -5.4153      2.00000
    226      -5.3781      2.00000
    227      -5.3407      2.00000
    228      -5.3118      2.00000
    229      -5.2942      2.00000
    230      -5.2273      2.00000
    231      -5.1749      2.00000
    232      -5.1498      2.00000
    233      -5.1497      2.00000
    234      -5.1305      2.00000
    235      -5.1085      2.00000
    236      -5.0956      2.00000
    237      -5.0640      2.00000
    238      -4.9806      2.00000
    239      -4.8956      2.00000
    240      -4.8053      2.00000
    241      -4.7801      2.00000
    242      -4.7529      2.00000
    243      -4.7309      2.00000
    244      -4.6858      2.00000
    245      -4.6686      2.00000
    246      -4.6643      2.00000
    247      -4.6409      2.00000
    248      -4.6100      2.00000
    249      -4.5488      2.00000
    250      -4.5089      2.00000
    251      -4.4883      2.00000
    252      -4.4878      2.00000
    253      -4.4240      2.00000
    254      -4.4059      2.00000
    255      -4.3552      2.00000
    256      -4.2363      2.00000
    257      -4.1115      2.00000
    258      -4.0578      2.00000
    259      -3.7402      2.00000
    260      -3.6052      2.00000
    261      -3.4636      2.00000
    262      -3.2675      2.00000
    263      -3.2220      2.00000
    264      -3.2083      2.00000
    265      -3.1750      2.00000
    266      -3.0712      2.00000
    267      -3.0017      2.00000
    268      -2.9182      2.00000
    269      -2.9004      2.00000
    270      -2.8955      2.00000
    271      -2.8602      2.00000
    272      -2.8524      2.00000
    273      -2.8225      1.99985
    274      -2.8032      1.99884
    275      -2.7806      1.99097
    276      -2.7797      1.99027
    277      -2.7647      1.96926
    278      -2.7370      1.83157
    279      -2.7253      1.70477
    280      -2.7093      1.44701
    281      -2.6810      0.83580
    282      -2.6545      0.33857
    283      -2.5928      0.00686
    284      -1.7647      0.00000
    285      -1.6955      0.00000
    286      -1.6123      0.00000
    287      -1.1860      0.00000
    288      -1.0169      0.00000
    289      -0.6528      0.00000
    290      -0.6018      0.00000
    291      -0.4423      0.00000
    292      -0.2658      0.00000
    293       0.0599      0.00000
    294       0.3009      0.00000
    295       0.3259      0.00000
    296       0.4429      0.00000
    297       0.6009      0.00000
    298       1.0362      0.00000
    299       1.1186      0.00000
    300       1.3141      0.00000
    301       1.5060      0.00000
    302       1.5298      0.00000
    303       1.5506      0.00000
    304       1.6759      0.00000
    305       1.7211      0.00000
    306       1.7807      0.00000
    307       1.8130      0.00000
    308       1.9251      0.00000
    309       2.0572      0.00000
    310       2.0706      0.00000
    311       2.1226      0.00000
    312       2.1809      0.00000
    313       2.2789      0.00000
    314       2.3273      0.00000
    315       2.3544      0.00000
    316       2.4273      0.00000
    317       2.5172      0.00000
    318       2.5943      0.00000
    319       2.6348      0.00000
    320       2.7010      0.00000
    321       2.7426      0.00000
    322       2.8457      0.00000
    323       2.8671      0.00000
    324       2.8770      0.00000
    325       2.9000      0.00000
    326       2.9952      0.00000
    327       3.0498      0.00000
    328       3.0721      0.00000
    329       3.1179      0.00000
    330       3.1284      0.00000
    331       3.1722      0.00000
    332       3.1993      0.00000
    333       3.2160      0.00000
    334       3.2369      0.00000
    335       3.2538      0.00000
    336       3.3196      0.00000
    337       3.3631      0.00000
    338       3.4033      0.00000
    339       3.4434      0.00000
    340       3.4974      0.00000
    341       3.5427      0.00000
    342       3.5437      0.00000
    343       3.5804      0.00000
    344       3.6160      0.00000
    345       3.6257      0.00000
    346       3.6969      0.00000
    347       3.6980      0.00000
    348       3.7037      0.00000
    349       3.7968      0.00000
    350       3.8289      0.00000
    351       3.8810      0.00000
    352       3.8947      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0894      2.00000
      2     -31.7181      2.00000
      3     -31.7180      2.00000
      4     -31.6460      2.00000
      5     -30.6631      2.00000
      6     -30.4862      2.00000
      7     -30.4308      2.00000
      8     -30.4307      2.00000
      9     -28.8026      2.00000
     10     -28.7957      2.00000
     11     -28.4704      2.00000
     12     -28.4646      2.00000
     13     -26.6147      2.00000
     14     -26.5303      2.00000
     15     -26.4697      2.00000
     16     -26.4556      2.00000
     17     -26.4506      2.00000
     18     -26.4448      2.00000
     19     -25.8650      2.00000
     20     -25.8555      2.00000
     21     -25.4547      2.00000
     22     -25.4411      2.00000
     23     -25.3174      2.00000
     24     -25.3145      2.00000
     25     -25.2759      2.00000
     26     -25.2749      2.00000
     27     -25.2728      2.00000
     28     -25.2430      2.00000
     29     -24.8251      2.00000
     30     -24.7932      2.00000
     31     -24.7084      2.00000
     32     -24.6951      2.00000
     33     -24.5088      2.00000
     34     -24.4870      2.00000
     35     -24.4455      2.00000
     36     -24.4200      2.00000
     37     -24.1763      2.00000
     38     -24.1692      2.00000
     39     -23.8345      2.00000
     40     -23.8289      2.00000
     41     -23.7324      2.00000
     42     -23.7284      2.00000
     43     -23.6889      2.00000
     44     -23.2556      2.00000
     45     -23.2512      2.00000
     46     -22.6502      2.00000
     47     -22.6475      2.00000
     48     -22.3941      2.00000
     49     -22.3905      2.00000
     50     -21.2904      2.00000
     51     -21.2883      2.00000
     52     -21.2223      2.00000
     53     -21.2187      2.00000
     54     -21.1760      2.00000
     55     -21.0832      2.00000
     56     -21.0831      2.00000
     57     -21.0034      2.00000
     58     -21.0010      2.00000
     59     -20.9113      2.00000
     60     -20.9044      2.00000
     61     -20.8692      2.00000
     62     -20.8598      2.00000
     63     -17.2696      2.00000
     64     -17.1093      2.00000
     65     -17.0855      2.00000
     66     -16.9603      2.00000
     67     -16.0553      2.00000
     68     -15.6527      2.00000
     69     -15.6268      2.00000
     70     -15.5269      2.00000
     71     -15.3943      2.00000
     72     -15.3149      2.00000
     73     -15.2901      2.00000
     74     -15.2669      2.00000
     75     -15.2609      2.00000
     76     -15.2574      2.00000
     77     -15.2064      2.00000
     78     -15.2012      2.00000
     79     -15.1788      2.00000
     80     -15.0004      2.00000
     81     -14.9732      2.00000
     82     -14.8232      2.00000
     83     -14.7728      2.00000
     84     -14.5717      2.00000
     85     -14.5535      2.00000
     86     -14.3656      2.00000
     87     -14.3502      2.00000
     88     -14.3466      2.00000
     89     -14.2940      2.00000
     90     -14.2701      2.00000
     91     -14.1679      2.00000
     92     -14.1564      2.00000
     93     -14.1454      2.00000
     94     -14.1325      2.00000
     95     -14.0610      2.00000
     96     -14.0081      2.00000
     97     -13.9940      2.00000
     98     -13.9782      2.00000
     99     -13.9720      2.00000
    100     -13.9526      2.00000
    101     -13.9378      2.00000
    102     -13.9365      2.00000
    103     -13.9002      2.00000
    104     -13.9002      2.00000
    105     -13.6451      2.00000
    106     -13.6253      2.00000
    107     -13.1550      2.00000
    108     -13.1186      2.00000
    109     -13.0985      2.00000
    110     -13.0065      2.00000
    111     -12.6841      2.00000
    112     -12.5431      2.00000
    113     -12.3523      2.00000
    114     -12.2785      2.00000
    115     -12.0371      2.00000
    116     -12.0222      2.00000
    117     -11.8890      2.00000
    118     -11.7859      2.00000
    119     -11.7204      2.00000
    120     -11.7055      2.00000
    121     -11.6430      2.00000
    122     -11.6170      2.00000
    123     -11.6046      2.00000
    124     -11.5566      2.00000
    125     -11.4354      2.00000
    126     -11.1155      2.00000
    127     -10.9824      2.00000
    128     -10.9680      2.00000
    129     -10.9635      2.00000
    130     -10.9622      2.00000
    131     -10.9376      2.00000
    132     -10.9143      2.00000
    133     -10.8988      2.00000
    134     -10.8448      2.00000
    135     -10.7130      2.00000
    136     -10.6824      2.00000
    137     -10.6806      2.00000
    138     -10.6454      2.00000
    139     -10.5250      2.00000
    140     -10.4961      2.00000
    141     -10.4756      2.00000
    142     -10.4526      2.00000
    143     -10.4395      2.00000
    144     -10.3367      2.00000
    145     -10.3203      2.00000
    146     -10.0838      2.00000
    147      -9.9884      2.00000
    148      -9.4241      2.00000
    149      -9.3754      2.00000
    150      -9.2880      2.00000
    151      -9.2421      2.00000
    152      -9.2113      2.00000
    153      -9.1989      2.00000
    154      -9.1510      2.00000
    155      -9.0390      2.00000
    156      -8.9683      2.00000
    157      -8.9564      2.00000
    158      -8.9313      2.00000
    159      -8.9025      2.00000
    160      -8.8162      2.00000
    161      -8.7852      2.00000
    162      -8.7682      2.00000
    163      -8.7394      2.00000
    164      -8.7358      2.00000
    165      -8.6169      2.00000
    166      -8.5405      2.00000
    167      -8.5159      2.00000
    168      -8.4584      2.00000
    169      -8.4274      2.00000
    170      -8.3959      2.00000
    171      -8.3138      2.00000
    172      -8.2743      2.00000
    173      -8.2227      2.00000
    174      -8.2162      2.00000
    175      -8.2029      2.00000
    176      -8.1775      2.00000
    177      -8.1469      2.00000
    178      -8.1455      2.00000
    179      -8.1043      2.00000
    180      -8.0646      2.00000
    181      -8.0637      2.00000
    182      -8.0635      2.00000
    183      -7.9929      2.00000
    184      -7.9701      2.00000
    185      -7.8900      2.00000
    186      -7.8818      2.00000
    187      -7.8639      2.00000
    188      -7.8506      2.00000
    189      -7.8264      2.00000
    190      -7.7651      2.00000
    191      -7.7479      2.00000
    192      -7.7064      2.00000
    193      -7.6999      2.00000
    194      -7.6730      2.00000
    195      -7.6344      2.00000
    196      -7.6032      2.00000
    197      -7.5925      2.00000
    198      -7.4824      2.00000
    199      -7.3944      2.00000
    200      -7.3259      2.00000
    201      -7.1531      2.00000
    202      -6.7344      2.00000
    203      -6.6192      2.00000
    204      -6.5035      2.00000
    205      -6.3948      2.00000
    206      -6.3938      2.00000
    207      -6.3243      2.00000
    208      -6.3023      2.00000
    209      -6.2902      2.00000
    210      -6.2720      2.00000
    211      -6.2314      2.00000
    212      -6.1804      2.00000
    213      -5.9777      2.00000
    214      -5.8862      2.00000
    215      -5.8813      2.00000
    216      -5.8335      2.00000
    217      -5.8065      2.00000
    218      -5.7330      2.00000
    219      -5.7201      2.00000
    220      -5.5527      2.00000
    221      -5.5213      2.00000
    222      -5.4814      2.00000
    223      -5.4681      2.00000
    224      -5.4159      2.00000
    225      -5.4054      2.00000
    226      -5.3766      2.00000
    227      -5.3540      2.00000
    228      -5.2993      2.00000
    229      -5.2882      2.00000
    230      -5.2245      2.00000
    231      -5.1841      2.00000
    232      -5.1530      2.00000
    233      -5.1516      2.00000
    234      -5.1403      2.00000
    235      -5.0945      2.00000
    236      -5.0698      2.00000
    237      -5.0583      2.00000
    238      -4.9927      2.00000
    239      -4.9020      2.00000
    240      -4.8191      2.00000
    241      -4.7823      2.00000
    242      -4.7542      2.00000
    243      -4.7513      2.00000
    244      -4.6978      2.00000
    245      -4.6784      2.00000
    246      -4.6255      2.00000
    247      -4.6112      2.00000
    248      -4.6054      2.00000
    249      -4.5800      2.00000
    250      -4.5699      2.00000
    251      -4.5343      2.00000
    252      -4.4958      2.00000
    253      -4.4315      2.00000
    254      -4.4204      2.00000
    255      -4.3479      2.00000
    256      -4.2165      2.00000
    257      -4.1032      2.00000
    258      -4.0548      2.00000
    259      -3.7547      2.00000
    260      -3.6030      2.00000
    261      -3.4687      2.00000
    262      -3.2490      2.00000
    263      -3.2092      2.00000
    264      -3.1723      2.00000
    265      -3.0627      2.00000
    266      -2.9955      2.00000
    267      -2.9183      2.00000
    268      -2.9118      2.00000
    269      -2.9038      2.00000
    270      -2.8913      2.00000
    271      -2.8885      2.00000
    272      -2.8765      2.00000
    273      -2.8478      1.99999
    274      -2.8412      1.99998
    275      -2.8022      1.99873
    276      -2.7947      1.99736
    277      -2.7430      1.87806
    278      -2.7259      1.71198
    279      -2.7258      1.71056
    280      -2.7232      1.67667
    281      -2.6743      0.69235
    282      -2.6450      0.22053
    283      -2.3878      0.00000
    284      -2.3583      0.00000
    285      -2.0553      0.00000
    286      -2.0193      0.00000
    287      -0.8944      0.00000
    288      -0.8611      0.00000
    289      -0.4855      0.00000
    290      -0.4015      0.00000
    291       0.0804      0.00000
    292       0.2574      0.00000
    293       0.2739      0.00000
    294       0.4165      0.00000
    295       0.4718      0.00000
    296       0.5334      0.00000
    297       0.6229      0.00000
    298       0.7823      0.00000
    299       1.0488      0.00000
    300       1.0814      0.00000
    301       1.1014      0.00000
    302       1.1672      0.00000
    303       1.4515      0.00000
    304       1.5522      0.00000
    305       1.5918      0.00000
    306       1.6820      0.00000
    307       1.7057      0.00000
    308       1.8246      0.00000
    309       1.9299      0.00000
    310       1.9965      0.00000
    311       2.0319      0.00000
    312       2.1841      0.00000
    313       2.2310      0.00000
    314       2.3078      0.00000
    315       2.4112      0.00000
    316       2.4148      0.00000
    317       2.4906      0.00000
    318       2.5296      0.00000
    319       2.6207      0.00000
    320       2.6906      0.00000
    321       2.7672      0.00000
    322       2.8043      0.00000
    323       2.8198      0.00000
    324       2.9070      0.00000
    325       2.9400      0.00000
    326       3.0103      0.00000
    327       3.0542      0.00000
    328       3.1441      0.00000
    329       3.1629      0.00000
    330       3.2022      0.00000
    331       3.2210      0.00000
    332       3.2554      0.00000
    333       3.2695      0.00000
    334       3.3238      0.00000
    335       3.3482      0.00000
    336       3.3533      0.00000
    337       3.3799      0.00000
    338       3.4423      0.00000
    339       3.4552      0.00000
    340       3.4841      0.00000
    341       3.5323      0.00000
    342       3.5477      0.00000
    343       3.5628      0.00000
    344       3.5948      0.00000
    345       3.6443      0.00000
    346       3.7028      0.00000
    347       3.7224      0.00000
    348       3.7841      0.00000
    349       3.7940      0.00000
    350       3.8482      0.00000
    351       3.8992      0.00000
    352       3.9655      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.629  -0.423  -0.000  -0.009  -0.001  -0.000  -0.009  -0.001
 -0.423  -1.780  -0.000  -0.009  -0.001  -0.000  -0.008  -0.001
 -0.000  -0.000 -17.432   0.000  -0.000 -17.162   0.000  -0.000
 -0.009  -0.009   0.000 -17.434  -0.000   0.000 -17.164  -0.000
 -0.001  -0.001  -0.000  -0.000 -17.434  -0.000  -0.000 -17.163
 -0.000  -0.000 -17.162   0.000  -0.000 -16.888   0.000  -0.000
 -0.009  -0.008   0.000 -17.164  -0.000   0.000 -16.890  -0.000
 -0.001  -0.001  -0.000  -0.000 -17.163  -0.000  -0.000 -16.890
 -0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.010  -0.000   0.000  -0.010  -0.000   0.000
 -0.000  -0.000   0.000  -0.011   0.001   0.000  -0.011   0.001
 -0.000   0.000   0.000  -0.001  -0.010   0.000  -0.001  -0.009
 -0.001  -0.000   0.000   0.000  -0.002   0.000   0.000  -0.002
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.126  -0.019   0.000   0.128   0.019   0.000   0.000   0.000   0.000   0.000
 -0.006   0.203   0.000   0.102   0.075   0.000  -0.040  -0.063   0.000   0.000  -0.002  -0.003  -0.001
  0.000   0.000   3.239   0.000   0.000  -1.233   0.000   0.000   0.002   0.047   0.000   0.000   0.000
 -0.126   0.102   0.000   3.055  -0.086   0.000  -1.071   0.082   0.000   0.000   0.025  -0.017  -0.016
 -0.019   0.075   0.000  -0.086   3.085   0.000   0.082  -1.101   0.000   0.000  -0.026   0.009   0.032
  0.000   0.000  -1.233   0.000   0.000   1.239   0.000   0.000  -0.001  -0.028   0.000   0.000   0.000
  0.128  -0.040   0.000  -1.071   0.082   0.000   1.098  -0.078   0.000   0.000  -0.007   0.016   0.014
  0.019  -0.063   0.000   0.082  -1.101   0.000  -0.078   1.127   0.000   0.000   0.022   0.006  -0.026
  0.000   0.000   0.002   0.000   0.000  -0.001   0.000   0.000   0.007  -0.001   0.000   0.000   0.000
  0.000   0.000   0.047   0.000   0.000  -0.028   0.000   0.000  -0.001   0.005   0.000   0.000   0.000
  0.000  -0.002   0.000   0.025  -0.026   0.000  -0.007   0.022   0.000   0.000   0.007  -0.002   0.000
  0.000  -0.003   0.000  -0.017   0.009   0.000   0.016   0.006   0.000   0.000  -0.002   0.003   0.001
  0.000  -0.001   0.000  -0.016   0.032   0.000   0.014  -0.026   0.000   0.000   0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  DFT-D2 method for vdW energy calculation
  -------------------------------------------------------------------

  Parameters of vdW forcefield:
         C6(Jnm^6/mol)     R0(A)
   -----------------------------
   K       10.800          1.485
   Mg       5.710          1.364
   S        5.570          1.683
   Cl       5.070          1.639
   O        0.700          1.342
   H        0.140          1.001

  vdW correction parametrized for the method 

  IVDW =   1
  VDW_RADIUS =    50.000 A
  VDW_S6 =     0.750
  VDW_SR =     1.000
  VDW_D =    20.000
  LVDW_EWALD = F

  Number of pair interactions contributing to vdW energy: 1192885
  Edisp (eV):   -9.72044

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  113561.82204112637.01797************     0.00000    -0.00000   217.12075
  Hartree122654.39924122226.38089************    -0.00000    -0.00000   148.53024
  E(xc)   -2496.60606 -2499.43615 -2495.58175     0.00000    -0.00000     0.73958
  Local  ************************229446.91983    -0.00000     0.00000  -351.07379
  n-local  -662.13122  -666.97684  -677.52310    -0.00000    -0.00000    -2.26512
  augment   148.65940   162.12656   153.44673    -0.00000     0.00000    -0.38446
  Kinetic 10139.06500 10329.55960 10174.70898    -0.00000     0.00002    -5.55056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.59716   -11.62212    -8.13185    -0.00000     0.00000     0.41103
  -------------------------------------------------------------------------------------
  Total       0.58304    -0.42235    -8.37103     0.00000     0.00000     7.52766
  in kB       0.25353    -0.18365    -3.64008     0.00000     0.00000     3.27335
  external pressure =       -1.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.733E+02 0.176E-11 0.606E+03   -.741E+02 0.328E-13 -.608E+03   0.489E+00 0.000E+00 0.288E+01   0.217E+00 0.226E-12 -.114E+01
   -.687E+02 -.210E-11 0.534E+02   0.691E+02 0.216E-13 -.559E+02   -.487E+00 0.000E+00 0.212E+01   0.111E+00 -.366E-12 -.428E+00
   0.568E+02 -.668E+02 -.833E+01   -.573E+02 0.666E+02 0.591E+01   0.294E+00 0.341E+00 0.173E+01   0.115E+00 -.877E-01 -.104E-01
   0.568E+02 0.668E+02 -.833E+01   -.573E+02 -.666E+02 0.591E+01   0.294E+00 -.341E+00 0.173E+01   0.115E+00 0.877E-01 -.104E-01
   -.599E+02 -.368E-12 0.631E+02   0.602E+02 -.533E-14 -.658E+02   -.248E+00 0.000E+00 0.211E+01   -.565E-01 -.310E-12 -.951E-01
   0.702E+02 -.439E-12 0.606E+03   -.701E+02 0.275E-13 -.610E+03   0.191E+00 0.000E+00 0.301E+01   -.304E+00 0.578E-14 0.460E+00
   -.596E+02 -.752E+02 0.650E+03   0.605E+02 0.747E+02 -.653E+03   -.457E+00 0.124E+00 0.262E+01   -.378E+00 0.401E+00 -.411E+00
   -.596E+02 0.752E+02 0.650E+03   0.605E+02 -.747E+02 -.653E+03   -.457E+00 -.124E+00 0.262E+01   -.378E+00 -.401E+00 -.411E+00
   0.469E+00 -.764E+00 0.711E+02   -.444E+00 0.549E+00 -.727E+02   -.787E-02 0.185E-01 0.368E+00   -.905E-03 -.315E-01 -.891E-01
   0.469E+00 0.764E+00 0.711E+02   -.444E+00 -.549E+00 -.727E+02   -.787E-02 -.185E-01 0.368E+00   -.905E-03 0.315E-01 -.891E-01
   -.124E+02 -.780E+01 -.323E+03   0.121E+02 0.725E+01 0.320E+03   0.419E+00 0.496E-01 0.169E+01   -.457E-01 0.677E-01 -.178E-01
   -.124E+02 0.780E+01 -.323E+03   0.121E+02 -.725E+01 0.320E+03   0.419E+00 -.496E-01 0.169E+01   -.457E-01 -.677E-01 -.178E-01
   0.141E+02 0.399E-12 -.319E+03   -.143E+02 -.566E-14 0.317E+03   -.780E-01 0.000E+00 0.115E+01   -.131E-01 0.387E-13 0.672E-01
   0.207E+02 -.793E-12 -.318E+03   -.209E+02 -.683E-14 0.316E+03   -.129E+00 0.000E+00 0.105E+01   0.758E-01 0.582E-14 -.554E-01
   -.706E+01 0.102E+02 -.324E+03   0.637E+01 -.954E+01 0.320E+03   0.774E+00 -.455E+00 0.160E+01   0.478E-01 0.198E-01 0.573E-02
   -.706E+01 -.102E+02 -.324E+03   0.637E+01 0.954E+01 0.320E+03   0.774E+00 0.455E+00 0.160E+01   0.478E-01 -.198E-01 0.573E-02
   0.512E+01 0.257E+01 -.475E+03   -.542E+01 -.447E+01 0.472E+03   0.279E-01 0.189E+01 0.711E+00   -.417E-01 0.114E+00 -.179E-01
   0.512E+01 -.257E+01 -.475E+03   -.542E+01 0.447E+01 0.472E+03   0.279E-01 -.189E+01 0.711E+00   -.417E-01 -.114E+00 -.179E-01
   0.167E+02 -.343E+01 -.467E+03   -.163E+02 0.449E+01 0.461E+03   -.872E+00 -.129E+01 0.395E+01   0.122E+00 0.393E-01 -.261E+00
   0.167E+02 0.343E+01 -.467E+03   -.163E+02 -.449E+01 0.461E+03   -.872E+00 0.129E+01 0.395E+01   0.122E+00 -.393E-01 -.261E+00
   0.612E+01 -.103E+02 0.815E+03   -.627E+01 0.877E+01 -.817E+03   -.312E-01 0.152E+01 0.213E+01   -.202E+00 0.607E+00 -.969E+00
   0.612E+01 0.103E+02 0.815E+03   -.627E+01 -.877E+01 -.817E+03   -.312E-01 -.152E+01 0.213E+01   -.202E+00 -.607E+00 -.969E+00
   -.145E+02 0.904E+01 0.802E+03   0.136E+02 -.893E+01 -.803E+03   0.724E+00 -.117E+01 -.529E+00   0.320E+00 0.532E+00 0.131E+00
   -.145E+02 -.904E+01 0.802E+03   0.136E+02 0.893E+01 -.803E+03   0.724E+00 0.117E+01 -.529E+00   0.320E+00 -.532E+00 0.131E+00
   0.508E+02 0.388E-12 0.328E+02   -.509E+02 0.660E-14 -.329E+02   0.294E-01 0.000E+00 0.135E+01   -.822E-01 -.907E-13 -.461E+00
   -.649E+02 0.107E-11 -.335E+03   0.653E+02 -.344E-14 0.335E+03   -.472E+00 0.000E+00 0.979E+00   -.218E-01 -.153E-12 -.218E+00
   -.235E+02 -.742E+02 -.120E+03   0.240E+02 0.744E+02 0.120E+03   -.263E+00 -.276E+00 0.147E+01   -.646E-01 0.132E-01 -.278E-01
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 -----------------------------------------------------------------------------------------------
   -.230E+02 0.583E-10 -.279E+03   0.270E-12 0.156E-13 -.600E-11   0.232E+02 0.000E+00 0.293E+03   -.133E+00 0.118E-11 -.138E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.36296      8.02780      3.08314        -0.062716      0.000000     -0.701404
      4.70278      8.02780      5.34655         0.046940      0.000000     -0.815473
      5.58920     12.96434      5.26031         0.024695      0.043024     -0.742010
      5.58920      3.09126      5.26031         0.024695     -0.043024     -0.742010
      0.03864      0.00000      5.27759        -0.002290      0.000000     -0.758323
      3.69883      0.00000      3.01417         0.019894      0.000000     -0.706593
      2.81240      4.93654      3.10042        -0.001097      0.098955     -0.637087
      2.81240     11.11906      3.10042        -0.001097     -0.098955     -0.637087
      9.00172     12.04170      4.18036         0.015976     -0.227622     -1.341530
      9.00172      4.01390      4.18036         0.015976      0.227622     -1.341530
      1.23816     12.04492      9.09014         0.122044     -0.447080     -1.516068
      1.23816      4.01068      9.09014         0.122044      0.447080     -1.516068
      8.40160      0.00000      9.12262        -0.331699      0.000000     -1.007085
      3.60069      8.02780      9.12262        -0.233156      0.000000     -1.080573
      5.96322     12.04492      9.15511         0.152014      0.192701     -1.535648
      5.96322      4.01068      9.15511         0.152014     -0.192701     -1.535648
      8.45951     13.30777      7.22147        -0.334985      0.090618     -2.220175
      8.45951      2.74783      7.22147        -0.334985     -0.090618     -2.220175
      3.71736     10.77454      7.19336        -0.352731     -0.205541     -2.208268
      3.71736      5.28106      7.19336        -0.352731      0.205541     -2.208268
      9.54392      5.27997      1.13926        -0.386842      0.618466     -0.911927
      9.54392     10.77563      1.13926        -0.386842     -0.618466     -0.911927
      4.68424      2.74674      1.16736         0.106337     -0.520304     -1.325881
      4.68424     13.30886      1.16736         0.106337      0.520304     -1.325881
      1.47713      8.02780      5.00544        -0.108279      0.000000      0.805399
      7.68677      8.02780      6.31357        -0.016447      0.000000      0.673745
      2.76164     14.26878      5.50870         0.115889     -0.031879      0.859468
      2.76164      1.78682      5.50870         0.115889      0.031879      0.859468
      6.92447      0.00000      3.35529        -0.105195      0.000000      0.708584
      0.71484      0.00000      2.04715         0.023920      0.000000      0.579820
      5.63996      6.24098      2.85203         0.184356     -0.099662      0.461219
      5.63996      9.81462      2.85203         0.184356      0.099662      0.461219
      4.52993     11.88688      7.73942         0.403587      0.407403      1.040385
      4.52993      4.16872      7.73942         0.403587     -0.407403      1.040385
      9.29698     12.19742      7.71550         0.391221     -0.337291      0.980047
      9.29698      3.85818      7.71550         0.391221      0.337291      0.980047
      7.05756     13.12503      7.66689        -0.046535     -0.123564      0.692554
      7.05756      2.93057      7.66689        -0.046535      0.123564      0.692554
      8.99798     14.61914      7.72254         0.149072      0.408835      0.909021
      8.99798      1.43646      7.72254         0.149072     -0.408835      0.909021
      4.23124      9.47483      7.76212         0.095929     -0.338340      0.954977
      4.23124      6.58077      7.76212         0.095929      0.338340      0.954977
      2.28760     10.97580      7.59432         0.019695      0.165209      0.792984
      2.28760      5.07980      7.59432         0.019695     -0.165209      0.792984
      8.52549     13.37869      5.73133        -0.160156      0.048182      1.429580
      8.52549      2.67691      5.73133        -0.160156     -0.048182      1.429580
      3.86029     10.72097      5.72773        -0.192527      0.085410      1.269938
      3.86029      5.33463      5.72773        -0.192527     -0.085410      1.269938
      1.74017      8.02780      8.21696         0.001717      0.000000      0.830126
      7.51829     10.77656      4.90027         0.502849      0.195377      1.019865
      7.51829      5.27904      4.90027         0.502849     -0.195377      1.019865
      1.96749     13.86930      8.43712         0.001420     -0.231823      0.891495
      1.96749      2.18630      8.43712         0.001420      0.231823      0.891495
      6.82977     10.24039      8.56540         0.309620      0.360918      0.576867
      6.82977      5.81521      8.56540         0.309620     -0.360918      0.576867
      0.82077     11.02151      5.23008         0.034185      0.074408      0.410832
      0.82077      5.03409      5.23008         0.034185     -0.074408      0.410832
      2.89355      8.02780      2.34350        -0.540520      0.000000      0.446790
      3.87167      3.85908      0.62130         0.088671     -0.043660     -0.007433
      3.87167     12.19652      0.62130         0.088671      0.043660     -0.007433
      8.70645      4.16962      0.64522         0.012619      0.021781     -0.118311
      8.70645     11.88598      0.64522         0.012619     -0.021781     -0.118311
      1.34404      5.09723      0.69383        -0.166981      0.150101      0.105305
      1.34404     10.95837      0.69383        -0.166981     -0.150101      0.105305
      9.00545      6.59134      0.63819         0.224256     -0.546187     -0.064193
      9.00545      9.46426      0.63819         0.224256      0.546187     -0.064193
      4.17036      1.44703      0.59860         0.415985      0.791917      0.256854
      4.17036     14.60857      0.59860         0.415985     -0.791917      0.256854
      6.11400      2.94800      0.76640        -0.523572     -0.195038      0.280092
      6.11400     13.10760      0.76640        -0.523572      0.195038      0.280092
      9.47794      5.35089      2.62939         0.089119     -0.138955      1.512966
      9.47794     10.70471      2.62939         0.089119      0.138955      1.512966
      4.54132      2.69317      2.63299        -0.062096      0.002877      1.353268
      4.54132     13.36243      2.63299        -0.062096     -0.002877      1.353268
      5.46121      8.02780     10.02829        -0.185889      0.000000      0.746454
      6.50922      0.00000      8.41181         0.057012      0.000000      1.110688
      0.69215      0.00000      9.83344         0.480005      0.000000      1.441168
      0.88331      2.74876      3.46046         0.013256      0.237228      0.705684
      0.88331     13.30684      3.46046         0.013256     -0.237228      0.705684
      5.23388     13.86930      9.80813        -0.549873     -0.444748      0.873393
      5.23388      2.18630      9.80813        -0.549873      0.444748      0.873393
      0.37160     10.24039      9.67985        -0.262423      0.482051      0.032517
      0.37160      5.81521      9.67985        -0.262423     -0.482051      0.032517
      7.58083      2.99371      3.13065         0.110777     -0.083802      0.743041
      7.58083     13.06189      3.13065         0.110777      0.083802      0.743041
      5.50805      0.00000      6.01722         0.014713      0.000000      0.738243
      1.65987      8.02780      7.23775        -0.088645      0.000000     -0.915760
      0.83200      8.02780      8.57616         0.192487      0.000000     -0.196955
      6.85703     10.48284      4.21130        -0.625532     -0.294266     -0.809600
      6.85703      5.57276      4.21130        -0.625532      0.294266     -0.809600
      7.68342      9.96848      5.44900         0.024575      0.160711     -0.247753
      7.68342      6.08712      5.44900         0.024575     -0.160711     -0.247753
      2.48164     13.83526      7.58469         0.149577      0.040140     -0.604075
      2.48164      2.22034      7.58469         0.149577     -0.040140     -0.604075
      1.12252     14.30836      8.18339        -0.218477      0.091604     -0.307630
      1.12252      1.74724      8.18339        -0.218477     -0.091604     -0.307630
      7.61490     10.21411      7.97623        -0.109850     -0.036905     -0.077325
      7.61490      5.84149      7.97623        -0.109850      0.036905     -0.077325
      6.12197      9.72515      8.12343        -0.258066     -0.193597     -0.360387
      6.12197      6.33045      8.12343        -0.258066      0.193597     -0.360387
      0.91379     10.03966      5.14473        -0.006349     -0.097245     -0.162213
      0.91379      6.01594      5.14473        -0.006349      0.097245     -0.162213
      1.20157     11.22394      6.11266        -0.047251     -0.025004     -0.239539
      1.20157      4.83166      6.11266        -0.047251      0.025004     -0.239539
      2.49113      8.02780      3.25709         0.658768      0.000000     -0.796908
      3.87104      8.02780      2.41410        -0.061220      0.000000      0.085144
      5.54151      8.02780     11.00750        -0.099119      0.000000     -0.306641
      6.36937      8.02780      9.66909         0.085078      0.000000     -0.216625
      6.22106      0.00000      7.45872        -0.346852      0.000000     -1.152492
      0.98032      0.00000     10.78653        -0.480223      0.000000     -0.795701
      5.67668      0.00000      8.92511         0.255202      0.000000     -0.177558
      1.52469      0.00000      9.32014         0.120791      0.000000     -0.172440
      1.54457      2.45504      4.14943        -0.184144      0.088079     -0.353744
      1.54457     13.60056      4.14943        -0.184144     -0.088079     -0.353744
      0.71819      1.94068      2.91173        -0.053840     -0.332686     -0.477983
      0.71819     14.11492      2.91173        -0.053840      0.332686     -0.477983
      4.71974     13.83526     10.66056         0.200990     -0.033916     -0.509501
      4.71974      2.22034     10.66056         0.200990      0.033916     -0.509501
      6.07885     14.30836     10.06186         0.467414      0.438397      0.155486
      6.07885      1.74724     10.06186         0.467414     -0.438397      0.155486
      9.18830     10.21411     10.26902         0.018909      0.076006      0.052117
      9.18830      5.84149     10.26902         0.018909     -0.076006      0.052117
      1.07940      9.72515     10.12182         0.398859     -0.466745      0.326792
      1.07940      6.33045     10.12182         0.398859      0.466745      0.326792
      7.48781      2.01186      3.21599         0.007876     -0.046744     -0.167641
      7.48781     14.04374      3.21599         0.007876      0.046744     -0.167641
      7.20003      3.19614      2.24807        -0.117900      0.156457     -0.578598
      7.20003     12.85946      2.24807        -0.117900     -0.156457     -0.578598
      5.91047      0.00000      5.10364         0.360061      0.000000     -0.591021
      4.53056      0.00000      5.94663        -0.035429      0.000000     -0.099062
 -----------------------------------------------------------------------------------
    total drift:                                0.047758      0.000000     -0.040778


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -654.4567368105 eV

  energy  without entropy=     -654.3568503951  energy(sigma->0) =     -654.40679360
 


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5432366E+01  (-0.8691756E+02)
 number of electron     559.9999947 magnetization 
 augmentation part       34.8127425 magnetization 

  free energy =  -0.639303957098E+03  energy without entropy=  -0.639220237504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.9757823E+01  (-0.1554805E+02)
 number of electron     559.9999942 magnetization 
 augmentation part       33.4477839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  0.7642

  free energy =  -0.649061780008E+03  energy without entropy=  -0.649025495060E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2888342E+01  (-0.4171697E+02)
 number of electron     559.9999960 magnetization 
 augmentation part       35.5463961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  0.9113  0.4325

  free energy =  -0.651950122145E+03  energy without entropy=  -0.651945910873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4582968E+01  (-0.5076644E+01)
 number of electron     559.9999957 magnetization 
 augmentation part       34.0134797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5547
  0.9243  0.3699  0.3699

  free energy =  -0.647367153997E+03  energy without entropy=  -0.647301824604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2244271E+01  (-0.3782057E+01)
 number of electron     559.9999957 magnetization 
 augmentation part       35.1117068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6139
  0.7914  0.7340  0.7340  0.1963

  free energy =  -0.645122883058E+03  energy without entropy=  -0.645092082773E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3156656E+01  (-0.5588098E+00)
 number of electron     559.9999955 magnetization 
 augmentation part       34.6628933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7172
  1.1263  1.1263  0.5688  0.5688  0.1960

  free energy =  -0.641966227355E+03  energy without entropy=  -0.641901929788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2800596E+00  (-0.2307101E+01)
 number of electron     559.9999962 magnetization 
 augmentation part       34.1503986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6670
  1.2220  1.2220  0.5930  0.5930  0.2016  0.1706

  free energy =  -0.642246286972E+03  energy without entropy=  -0.642204154367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8345216E+00  (-0.1164174E+00)
 number of electron     559.9999961 magnetization 
 augmentation part       34.1347792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  1.3673  1.3673  0.5960  0.5960  0.1951  0.3232  0.3232

  free energy =  -0.641411765399E+03  energy without entropy=  -0.641327126664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4318319E+00  (-0.4525932E+00)
 number of electron     559.9999958 magnetization 
 augmentation part       34.1233054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6625
  1.4293  1.4293  0.5029  0.5029  0.5038  0.5038  0.1912  0.2363

  free energy =  -0.641843597316E+03  energy without entropy=  -0.641798167683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.5226552E+00  (-0.2356244E+00)
 number of electron     559.9999962 magnetization 
 augmentation part       34.3957190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7235
  1.5256  1.5256  0.9053  0.9053  0.5301  0.3366  0.3366  0.1949  0.2516

  free energy =  -0.641320942147E+03  energy without entropy=  -0.641281175365E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6216630E-01  (-0.1001400E+01)
 number of electron     559.9999948 magnetization 
 augmentation part       34.4263057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6882
  1.9482  1.1321  0.8311  0.8311  0.6021  0.6021  0.2696  0.1938  0.2359  0.2359

  free energy =  -0.641383108447E+03  energy without entropy=  -0.641281785234E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3691309E+00  (-0.3836293E+00)
 number of electron     559.9999958 magnetization 
 augmentation part       34.4924417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6906
  2.2859  1.0975  0.8421  0.8421  0.5485  0.5485  0.5188  0.2621  0.1930  0.2292
  0.2292

  free energy =  -0.641013977505E+03  energy without entropy=  -0.640946661251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  13)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8853709E-02  (-0.1450340E+00)
 number of electron     559.9999959 magnetization 
 augmentation part       34.3916356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6950
  2.3749  1.0227  1.0227  1.0237  0.5622  0.5622  0.4482  0.4482  0.2429  0.1923
  0.2201  0.2201

  free energy =  -0.641005123796E+03  energy without entropy=  -0.640946298575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  14)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8623155E-01  (-0.4125997E+00)
 number of electron     559.9999955 magnetization 
 augmentation part       34.4249721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  2.4351  1.0417  0.9590  0.9590  0.6206  0.6206  0.4625  0.4625  0.4040  0.2258
  0.1911  0.2107  0.2107

  free energy =  -0.641091355345E+03  energy without entropy=  -0.641000669761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.9288194E-01  (-0.1029571E-01)
 number of electron     559.9999955 magnetization 
 augmentation part       34.4516349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7024
  2.3814  1.0650  1.0650  0.9428  0.7014  0.7014  0.6253  0.6253  0.4367  0.4367
  0.2326  0.1915  0.2146  0.2146

  free energy =  -0.640998473409E+03  energy without entropy=  -0.640905143654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.6870451E-01  (-0.7439508E-01)
 number of electron     559.9999957 magnetization 
 augmentation part       34.3309866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7198
  2.4936  1.1179  1.1179  0.9713  0.7896  0.7896  0.6644  0.6644  0.5985  0.3659
  0.3659  0.2355  0.1915  0.2151  0.2151

  free energy =  -0.640929768899E+03  energy without entropy=  -0.640829872362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1056859E-02  (-0.2921924E-02)
 number of electron     559.9999957 magnetization 
 augmentation part       34.3541614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7271
  2.5516  1.2819  1.2819  1.0192  0.8066  0.8066  0.6174  0.6174  0.5149  0.5149
  0.3826  0.3826  0.2344  0.1915  0.2152  0.2152

  free energy =  -0.640930825758E+03  energy without entropy=  -0.640828429238E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.5910183E-02  (-0.4878494E-02)
 number of electron     559.9999956 magnetization 
 augmentation part       34.3649410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7429
  2.4558  1.5586  1.5586  0.8182  0.8182  0.8456  0.8456  0.5520  0.5520  0.5947
  0.4183  0.4183  0.3367  0.2151  0.2151  0.1915  0.2350

  free energy =  -0.640924915575E+03  energy without entropy=  -0.640815673642E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2198543E-02  (-0.1599214E-02)
 number of electron     559.9999957 magnetization 
 augmentation part       34.3449026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7496
  2.4889  1.6487  1.6487  0.9240  0.9240  0.9114  0.7061  0.7061  0.5958  0.5358
  0.5358  0.3743  0.3743  0.2152  0.2152  0.1915  0.2344  0.2621

  free energy =  -0.640927114119E+03  energy without entropy=  -0.640816235192E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1891526E-02  (-0.1014814E-02)
 number of electron     559.9999956 magnetization 
 augmentation part       34.3771341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.5110  1.7644  1.7644  0.9111  0.9111  0.9732  0.9732  0.6755  0.6755  0.6214
  0.5574  0.5574  0.3826  0.3826  0.2152  0.2152  0.1915  0.2347  0.2589

  free energy =  -0.640925222593E+03  energy without entropy=  -0.640817023395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.6778202E-03  (-0.1990093E-03)
 number of electron     559.9999956 magnetization 
 augmentation part       34.3771341 magnetization 

  free energy =  -0.640925900413E+03  energy without entropy=  -0.640815153629E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.8133       2 -39.2423       3 -39.1230       4 -39.1230       5 -39.5881
       6 -37.6343       7 -37.6845       8 -37.6845       9 -42.1877      10 -42.1877
      11 -45.5919      12 -45.5919      13 -45.1458      14 -45.1057      15 -45.6143
      16 -45.6143      17-100.5401      18-100.5401      19-100.3560      20-100.3560
      21 -96.4674      22 -96.4674      23 -96.4411      24 -96.4411      25 -97.6863
      26 -97.5573      27 -97.4706      28 -97.4706      29 -96.6971      30 -95.3055
      31 -95.7358      32 -95.7358      33 -79.3262      34 -79.3262      35 -79.5090
      36 -79.5090      37 -79.8542      38 -79.8542      39 -79.8020      40 -79.8020
      41 -79.6626      42 -79.6626      43 -79.8156      44 -79.8156      45 -81.1623
      46 -81.1623      47 -80.8145      48 -80.8145      49 -80.4061      50 -78.3607
      51 -78.3607      52 -80.4093      53 -80.4093      54 -81.0767      55 -81.0767
      56 -79.0445      57 -79.0445      58 -76.8150      59 -76.5866      60 -76.5866
      61 -76.5050      62 -76.5050      63 -76.5960      64 -76.5960      65 -76.6240
      66 -76.6240      67 -76.6385      68 -76.6385      69 -76.6826      70 -76.6826
      71 -76.1078      72 -76.1078      73 -76.1100      74 -76.1100      75 -81.7716
      76 -80.3294      77 -81.8431      78 -78.0581      79 -78.0581      80 -81.7713
      81 -81.7713      82 -81.6829      83 -81.6829      84 -77.8331      85 -77.8331
      86 -79.3173      87 -42.7126      88 -44.6230      89 -40.3369      90 -40.3369
      91 -42.5729      92 -42.5729      93 -42.7298      94 -42.7298      95 -43.6511
      96 -43.6511      97 -44.4302      98 -44.4302      99 -43.8579     100 -43.8579
     101 -42.3336     102 -42.3336     103 -43.1865     104 -43.1865     105 -41.8792
     106 -40.3799     107 -46.0773     108 -45.0283     109 -42.2109     110 -47.2375
     111 -44.9201     112 -45.0341     113 -42.1183     114 -42.1183     115 -40.5917
     116 -40.5917     117 -46.2950     118 -46.2950     119 -44.4256     120 -44.4256
     121 -45.4078     122 -45.4078     123 -44.3556     124 -44.3556     125 -41.3968
     126 -41.3968     127 -40.3161     128 -40.3161     129 -41.6263     130 -42.9043
 
 
 
 E-fermi :  -2.5017     XC(G=0):  -4.2439     alpha+bet : -3.1975

 Fermi energy:        -2.5017173396

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3076      2.00000
      2     -31.9795      2.00000
      3     -31.8533      2.00000
      4     -31.8532      2.00000
      5     -30.5277      2.00000
      6     -30.4126      2.00000
      7     -30.4125      2.00000
      8     -30.3664      2.00000
      9     -29.6837      2.00000
     10     -29.6831      2.00000
     11     -29.4623      2.00000
     12     -29.4613      2.00000
     13     -26.8178      2.00000
     14     -26.4722      2.00000
     15     -26.4587      2.00000
     16     -26.4528      2.00000
     17     -26.0959      2.00000
     18     -26.0849      2.00000
     19     -25.6103      2.00000
     20     -25.5996      2.00000
     21     -25.4962      2.00000
     22     -25.4916      2.00000
     23     -25.3607      2.00000
     24     -25.3493      2.00000
     25     -25.2524      2.00000
     26     -25.2488      2.00000
     27     -25.0472      2.00000
     28     -25.0421      2.00000
     29     -24.9064      2.00000
     30     -24.8587      2.00000
     31     -24.7471      2.00000
     32     -24.7449      2.00000
     33     -24.0189      2.00000
     34     -23.9953      2.00000
     35     -23.9832      2.00000
     36     -23.9393      2.00000
     37     -23.7379      2.00000
     38     -23.7083      2.00000
     39     -23.6427      2.00000
     40     -23.6075      2.00000
     41     -23.5852      2.00000
     42     -23.3930      2.00000
     43     -23.3632      2.00000
     44     -22.8633      2.00000
     45     -22.8581      2.00000
     46     -22.6952      2.00000
     47     -22.6930      2.00000
     48     -22.2900      2.00000
     49     -22.2856      2.00000
     50     -21.7568      2.00000
     51     -21.4369      2.00000
     52     -21.4165      2.00000
     53     -21.2616      2.00000
     54     -21.2345      2.00000
     55     -21.0416      2.00000
     56     -21.0383      2.00000
     57     -20.8681      2.00000
     58     -20.8679      2.00000
     59     -20.1019      2.00000
     60     -20.0999      2.00000
     61     -19.9695      2.00000
     62     -19.9645      2.00000
     63     -17.3112      2.00000
     64     -17.1637      2.00000
     65     -17.0931      2.00000
     66     -17.0390      2.00000
     67     -16.3218      2.00000
     68     -15.8867      2.00000
     69     -15.8299      2.00000
     70     -15.7308      2.00000
     71     -15.6547      2.00000
     72     -15.6487      2.00000
     73     -15.4854      2.00000
     74     -15.4789      2.00000
     75     -15.4720      2.00000
     76     -15.3692      2.00000
     77     -15.3636      2.00000
     78     -15.3146      2.00000
     79     -15.3074      2.00000
     80     -15.2091      2.00000
     81     -15.1948      2.00000
     82     -14.9306      2.00000
     83     -14.8031      2.00000
     84     -14.7096      2.00000
     85     -14.6818      2.00000
     86     -14.5402      2.00000
     87     -14.3581      2.00000
     88     -14.3293      2.00000
     89     -14.1788      2.00000
     90     -14.1306      2.00000
     91     -14.0449      2.00000
     92     -14.0183      2.00000
     93     -13.9981      2.00000
     94     -13.9568      2.00000
     95     -13.9549      2.00000
     96     -13.9396      2.00000
     97     -13.9306      2.00000
     98     -13.9078      2.00000
     99     -13.8907      2.00000
    100     -13.8768      2.00000
    101     -13.8675      2.00000
    102     -13.8449      2.00000
    103     -13.8378      2.00000
    104     -13.8286      2.00000
    105     -13.1292      2.00000
    106     -13.0844      2.00000
    107     -12.7822      2.00000
    108     -12.7179      2.00000
    109     -12.6979      2.00000
    110     -12.6367      2.00000
    111     -12.5998      2.00000
    112     -12.5131      2.00000
    113     -12.4994      2.00000
    114     -12.2703      2.00000
    115     -12.1913      2.00000
    116     -12.1805      2.00000
    117     -12.1068      2.00000
    118     -12.1000      2.00000
    119     -11.9417      2.00000
    120     -11.8734      2.00000
    121     -11.7694      2.00000
    122     -11.7060      2.00000
    123     -11.4207      2.00000
    124     -11.2698      2.00000
    125     -11.2582      2.00000
    126     -11.1623      2.00000
    127     -11.1579      2.00000
    128     -10.9017      2.00000
    129     -10.8770      2.00000
    130     -10.8721      2.00000
    131     -10.8070      2.00000
    132     -10.7886      2.00000
    133     -10.7264      2.00000
    134     -10.6880      2.00000
    135     -10.5510      2.00000
    136     -10.5319      2.00000
    137     -10.4691      2.00000
    138     -10.4059      2.00000
    139     -10.3680      2.00000
    140     -10.3614      2.00000
    141     -10.3277      2.00000
    142     -10.1856      2.00000
    143     -10.1851      2.00000
    144     -10.1785      2.00000
    145     -10.1297      2.00000
    146      -9.8415      2.00000
    147      -9.7775      2.00000
    148      -9.7285      2.00000
    149      -9.4241      2.00000
    150      -9.3718      2.00000
    151      -9.2807      2.00000
    152      -9.2615      2.00000
    153      -9.1890      2.00000
    154      -9.1363      2.00000
    155      -8.9736      2.00000
    156      -8.9624      2.00000
    157      -8.9242      2.00000
    158      -8.8883      2.00000
    159      -8.8283      2.00000
    160      -8.8129      2.00000
    161      -8.7801      2.00000
    162      -8.7300      2.00000
    163      -8.6608      2.00000
    164      -8.6500      2.00000
    165      -8.6386      2.00000
    166      -8.6077      2.00000
    167      -8.5613      2.00000
    168      -8.5490      2.00000
    169      -8.4503      2.00000
    170      -8.4304      2.00000
    171      -8.4153      2.00000
    172      -8.3842      2.00000
    173      -8.3238      2.00000
    174      -8.3069      2.00000
    175      -8.2254      2.00000
    176      -8.2071      2.00000
    177      -8.1505      2.00000
    178      -8.1414      2.00000
    179      -8.1262      2.00000
    180      -8.0382      2.00000
    181      -8.0366      2.00000
    182      -7.9688      2.00000
    183      -7.9523      2.00000
    184      -7.8868      2.00000
    185      -7.8696      2.00000
    186      -7.8473      2.00000
    187      -7.7942      2.00000
    188      -7.7681      2.00000
    189      -7.6859      2.00000
    190      -7.6450      2.00000
    191      -7.5683      2.00000
    192      -7.5543      2.00000
    193      -7.4915      2.00000
    194      -7.4492      2.00000
    195      -7.4451      2.00000
    196      -7.4174      2.00000
    197      -7.3715      2.00000
    198      -7.3298      2.00000
    199      -7.2790      2.00000
    200      -7.0942      2.00000
    201      -6.9492      2.00000
    202      -6.6684      2.00000
    203      -6.6257      2.00000
    204      -6.6073      2.00000
    205      -6.4993      2.00000
    206      -6.4515      2.00000
    207      -6.3683      2.00000
    208      -6.3415      2.00000
    209      -6.3076      2.00000
    210      -6.2250      2.00000
    211      -6.1690      2.00000
    212      -6.1675      2.00000
    213      -6.0664      2.00000
    214      -6.0569      2.00000
    215      -6.0530      2.00000
    216      -5.9991      2.00000
    217      -5.8729      2.00000
    218      -5.6610      2.00000
    219      -5.6116      2.00000
    220      -5.6013      2.00000
    221      -5.5727      2.00000
    222      -5.5151      2.00000
    223      -5.5079      2.00000
    224      -5.4634      2.00000
    225      -5.4557      2.00000
    226      -5.3486      2.00000
    227      -5.3311      2.00000
    228      -5.2965      2.00000
    229      -5.2540      2.00000
    230      -5.1290      2.00000
    231      -5.0883      2.00000
    232      -5.0639      2.00000
    233      -5.0137      2.00000
    234      -4.9395      2.00000
    235      -4.9000      2.00000
    236      -4.8653      2.00000
    237      -4.8531      2.00000
    238      -4.8355      2.00000
    239      -4.8029      2.00000
    240      -4.7780      2.00000
    241      -4.7361      2.00000
    242      -4.7322      2.00000
    243      -4.6909      2.00000
    244      -4.6701      2.00000
    245      -4.6369      2.00000
    246      -4.5979      2.00000
    247      -4.5430      2.00000
    248      -4.4622      2.00000
    249      -4.4393      2.00000
    250      -4.3983      2.00000
    251      -4.3664      2.00000
    252      -4.3158      2.00000
    253      -4.3134      2.00000
    254      -4.2658      2.00000
    255      -4.2452      2.00000
    256      -4.2088      2.00000
    257      -4.1939      2.00000
    258      -4.1636      2.00000
    259      -3.9415      2.00000
    260      -3.7880      2.00000
    261      -3.6395      2.00000
    262      -3.4504      2.00000
    263      -3.4312      2.00000
    264      -3.2783      2.00000
    265      -3.2433      2.00000
    266      -3.0398      2.00000
    267      -2.9878      2.00000
    268      -2.9629      2.00000
    269      -2.7824      2.00000
    270      -2.7213      2.00000
    271      -2.6782      2.00000
    272      -2.6740      2.00000
    273      -2.6524      1.99998
    274      -2.6424      1.99993
    275      -2.6208      1.99925
    276      -2.5933      1.99042
    277      -2.5501      1.82842
    278      -2.5495      1.82376
    279      -2.5262      1.51077
    280      -2.4924      0.79127
    281      -2.4835      0.60732
    282      -2.4640      0.28565
    283      -2.4326      0.05043
    284      -1.4802      0.00000
    285      -1.3860      0.00000
    286      -1.3461      0.00000
    287      -0.9141      0.00000
    288      -0.6990      0.00000
    289      -0.4006      0.00000
    290      -0.3956      0.00000
    291      -0.1978      0.00000
    292       0.0052      0.00000
    293       0.0868      0.00000
    294       0.3734      0.00000
    295       0.6043      0.00000
    296       0.6295      0.00000
    297       0.7037      0.00000
    298       1.0811      0.00000
    299       1.1365      0.00000
    300       1.3590      0.00000
    301       1.5656      0.00000
    302       1.6112      0.00000
    303       1.6274      0.00000
    304       1.6920      0.00000
    305       1.7106      0.00000
    306       1.7218      0.00000
    307       1.8661      0.00000
    308       1.9997      0.00000
    309       2.0232      0.00000
    310       2.0633      0.00000
    311       2.0812      0.00000
    312       2.1146      0.00000
    313       2.2030      0.00000
    314       2.2206      0.00000
    315       2.2959      0.00000
    316       2.3264      0.00000
    317       2.3437      0.00000
    318       2.4365      0.00000
    319       2.5029      0.00000
    320       2.5610      0.00000
    321       2.5770      0.00000
    322       2.6647      0.00000
    323       2.7115      0.00000
    324       2.7250      0.00000
    325       2.8175      0.00000
    326       2.8773      0.00000
    327       2.8807      0.00000
    328       2.9662      0.00000
    329       2.9713      0.00000
    330       3.0076      0.00000
    331       3.0087      0.00000
    332       3.1152      0.00000
    333       3.1783      0.00000
    334       3.1964      0.00000
    335       3.2022      0.00000
    336       3.2442      0.00000
    337       3.2622      0.00000
    338       3.3753      0.00000
    339       3.4091      0.00000
    340       3.4317      0.00000
    341       3.4791      0.00000
    342       3.5182      0.00000
    343       3.5288      0.00000
    344       3.5673      0.00000
    345       3.5827      0.00000
    346       3.6302      0.00000
    347       3.6646      0.00000
    348       3.7030      0.00000
    349       3.7262      0.00000
    350       3.8930      0.00000
    351       3.8979      0.00000
    352       3.9308      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3076      2.00000
      2     -31.9795      2.00000
      3     -31.8533      2.00000
      4     -31.8532      2.00000
      5     -30.5277      2.00000
      6     -30.4126      2.00000
      7     -30.4125      2.00000
      8     -30.3664      2.00000
      9     -29.6837      2.00000
     10     -29.6831      2.00000
     11     -29.4623      2.00000
     12     -29.4613      2.00000
     13     -26.8178      2.00000
     14     -26.4722      2.00000
     15     -26.4586      2.00000
     16     -26.4528      2.00000
     17     -26.0957      2.00000
     18     -26.0847      2.00000
     19     -25.6063      2.00000
     20     -25.5949      2.00000
     21     -25.5061      2.00000
     22     -25.5016      2.00000
     23     -25.3555      2.00000
     24     -25.3450      2.00000
     25     -25.2523      2.00000
     26     -25.2487      2.00000
     27     -25.0473      2.00000
     28     -25.0422      2.00000
     29     -24.9065      2.00000
     30     -24.8590      2.00000
     31     -24.7466      2.00000
     32     -24.7443      2.00000
     33     -24.0053      2.00000
     34     -23.9932      2.00000
     35     -23.9762      2.00000
     36     -23.9560      2.00000
     37     -23.7404      2.00000
     38     -23.7097      2.00000
     39     -23.6426      2.00000
     40     -23.6076      2.00000
     41     -23.5853      2.00000
     42     -23.3942      2.00000
     43     -23.3641      2.00000
     44     -22.8633      2.00000
     45     -22.8581      2.00000
     46     -22.6953      2.00000
     47     -22.6931      2.00000
     48     -22.2899      2.00000
     49     -22.2854      2.00000
     50     -21.7568      2.00000
     51     -21.4369      2.00000
     52     -21.4165      2.00000
     53     -21.2625      2.00000
     54     -21.2354      2.00000
     55     -21.0378      2.00000
     56     -21.0344      2.00000
     57     -20.8714      2.00000
     58     -20.8712      2.00000
     59     -20.1017      2.00000
     60     -20.0998      2.00000
     61     -19.9694      2.00000
     62     -19.9644      2.00000
     63     -17.3224      2.00000
     64     -17.1621      2.00000
     65     -17.0784      2.00000
     66     -17.0387      2.00000
     67     -16.3256      2.00000
     68     -15.8861      2.00000
     69     -15.8312      2.00000
     70     -15.7281      2.00000
     71     -15.6553      2.00000
     72     -15.6486      2.00000
     73     -15.4899      2.00000
     74     -15.4816      2.00000
     75     -15.4765      2.00000
     76     -15.3651      2.00000
     77     -15.3644      2.00000
     78     -15.3117      2.00000
     79     -15.3061      2.00000
     80     -15.2061      2.00000
     81     -15.1947      2.00000
     82     -14.9167      2.00000
     83     -14.7988      2.00000
     84     -14.6346      2.00000
     85     -14.6136      2.00000
     86     -14.6076      2.00000
     87     -14.4308      2.00000
     88     -14.3500      2.00000
     89     -14.1801      2.00000
     90     -14.1342      2.00000
     91     -14.0450      2.00000
     92     -14.0180      2.00000
     93     -14.0025      2.00000
     94     -13.9533      2.00000
     95     -13.9521      2.00000
     96     -13.9381      2.00000
     97     -13.9312      2.00000
     98     -13.9080      2.00000
     99     -13.9028      2.00000
    100     -13.8743      2.00000
    101     -13.8704      2.00000
    102     -13.8594      2.00000
    103     -13.8444      2.00000
    104     -13.8425      2.00000
    105     -13.1177      2.00000
    106     -13.0910      2.00000
    107     -12.7987      2.00000
    108     -12.6983      2.00000
    109     -12.6747      2.00000
    110     -12.6381      2.00000
    111     -12.5857      2.00000
    112     -12.5188      2.00000
    113     -12.3753      2.00000
    114     -12.3174      2.00000
    115     -12.2968      2.00000
    116     -12.1727      2.00000
    117     -12.1072      2.00000
    118     -12.1053      2.00000
    119     -11.9058      2.00000
    120     -11.8501      2.00000
    121     -11.7877      2.00000
    122     -11.7214      2.00000
    123     -11.4183      2.00000
    124     -11.2718      2.00000
    125     -11.2503      2.00000
    126     -11.1610      2.00000
    127     -11.1574      2.00000
    128     -10.9005      2.00000
    129     -10.8800      2.00000
    130     -10.8731      2.00000
    131     -10.8091      2.00000
    132     -10.7875      2.00000
    133     -10.7289      2.00000
    134     -10.6835      2.00000
    135     -10.5461      2.00000
    136     -10.5109      2.00000
    137     -10.4594      2.00000
    138     -10.3821      2.00000
    139     -10.3554      2.00000
    140     -10.3323      2.00000
    141     -10.3320      2.00000
    142     -10.2479      2.00000
    143     -10.1955      2.00000
    144     -10.1890      2.00000
    145     -10.1884      2.00000
    146      -9.8267      2.00000
    147      -9.7763      2.00000
    148      -9.7197      2.00000
    149      -9.4213      2.00000
    150      -9.3708      2.00000
    151      -9.2683      2.00000
    152      -9.2068      2.00000
    153      -9.1757      2.00000
    154      -9.1621      2.00000
    155      -8.9405      2.00000
    156      -8.9148      2.00000
    157      -8.8940      2.00000
    158      -8.8618      2.00000
    159      -8.8561      2.00000
    160      -8.8154      2.00000
    161      -8.7722      2.00000
    162      -8.7394      2.00000
    163      -8.6852      2.00000
    164      -8.6660      2.00000
    165      -8.6415      2.00000
    166      -8.5889      2.00000
    167      -8.5703      2.00000
    168      -8.5454      2.00000
    169      -8.5122      2.00000
    170      -8.4815      2.00000
    171      -8.4586      2.00000
    172      -8.4116      2.00000
    173      -8.2992      2.00000
    174      -8.2832      2.00000
    175      -8.2425      2.00000
    176      -8.2111      2.00000
    177      -8.1662      2.00000
    178      -8.1425      2.00000
    179      -8.1194      2.00000
    180      -8.0535      2.00000
    181      -8.0460      2.00000
    182      -8.0206      2.00000
    183      -7.9952      2.00000
    184      -7.8814      2.00000
    185      -7.8685      2.00000
    186      -7.7740      2.00000
    187      -7.7284      2.00000
    188      -7.6964      2.00000
    189      -7.6793      2.00000
    190      -7.6113      2.00000
    191      -7.6005      2.00000
    192      -7.5358      2.00000
    193      -7.5153      2.00000
    194      -7.5091      2.00000
    195      -7.4727      2.00000
    196      -7.4143      2.00000
    197      -7.3545      2.00000
    198      -7.3221      2.00000
    199      -7.2796      2.00000
    200      -7.0925      2.00000
    201      -6.9494      2.00000
    202      -6.6653      2.00000
    203      -6.5966      2.00000
    204      -6.5587      2.00000
    205      -6.4970      2.00000
    206      -6.4855      2.00000
    207      -6.3414      2.00000
    208      -6.3330      2.00000
    209      -6.3030      2.00000
    210      -6.2584      2.00000
    211      -6.1696      2.00000
    212      -6.1669      2.00000
    213      -6.0904      2.00000
    214      -6.0447      2.00000
    215      -6.0405      2.00000
    216      -5.9892      2.00000
    217      -5.8854      2.00000
    218      -5.6717      2.00000
    219      -5.6153      2.00000
    220      -5.5683      2.00000
    221      -5.5583      2.00000
    222      -5.5360      2.00000
    223      -5.5113      2.00000
    224      -5.4726      2.00000
    225      -5.4385      2.00000
    226      -5.3373      2.00000
    227      -5.3272      2.00000
    228      -5.3233      2.00000
    229      -5.2538      2.00000
    230      -5.1657      2.00000
    231      -5.0819      2.00000
    232      -5.0643      2.00000
    233      -5.0149      2.00000
    234      -4.9249      2.00000
    235      -4.8856      2.00000
    236      -4.8820      2.00000
    237      -4.8507      2.00000
    238      -4.8296      2.00000
    239      -4.7972      2.00000
    240      -4.7532      2.00000
    241      -4.7405      2.00000
    242      -4.7252      2.00000
    243      -4.6993      2.00000
    244      -4.6850      2.00000
    245      -4.6213      2.00000
    246      -4.5846      2.00000
    247      -4.5297      2.00000
    248      -4.5054      2.00000
    249      -4.4250      2.00000
    250      -4.3943      2.00000
    251      -4.3378      2.00000
    252      -4.3272      2.00000
    253      -4.3149      2.00000
    254      -4.2974      2.00000
    255      -4.2699      2.00000
    256      -4.2348      2.00000
    257      -4.2098      2.00000
    258      -4.1597      2.00000
    259      -3.9677      2.00000
    260      -3.7916      2.00000
    261      -3.6424      2.00000
    262      -3.4520      2.00000
    263      -3.4427      2.00000
    264      -3.2757      2.00000
    265      -3.2370      2.00000
    266      -2.9841      2.00000
    267      -2.9632      2.00000
    268      -2.8316      2.00000
    269      -2.7204      2.00000
    270      -2.6955      2.00000
    271      -2.6826      2.00000
    272      -2.6714      2.00000
    273      -2.6637      2.00000
    274      -2.6378      1.99988
    275      -2.6269      1.99960
    276      -2.5910      1.98845
    277      -2.5691      1.94337
    278      -2.5515      1.84108
    279      -2.5388      1.70620
    280      -2.5335      1.63068
    281      -2.5155      1.30321
    282      -2.4881      0.70033
    283      -2.1374      0.00000
    284      -2.0570      0.00000
    285      -1.8367      0.00000
    286      -1.7223      0.00000
    287      -0.6927      0.00000
    288      -0.5213      0.00000
    289      -0.3413      0.00000
    290      -0.1638      0.00000
    291       0.3385      0.00000
    292       0.4462      0.00000
    293       0.5789      0.00000
    294       0.5982      0.00000
    295       0.6291      0.00000
    296       0.7513      0.00000
    297       0.8651      0.00000
    298       0.9752      0.00000
    299       1.0513      0.00000
    300       1.1416      0.00000
    301       1.1536      0.00000
    302       1.2452      0.00000
    303       1.5316      0.00000
    304       1.6118      0.00000
    305       1.6615      0.00000
    306       1.7259      0.00000
    307       1.7733      0.00000
    308       1.7990      0.00000
    309       1.9183      0.00000
    310       1.9984      0.00000
    311       2.0037      0.00000
    312       2.0258      0.00000
    313       2.1032      0.00000
    314       2.1887      0.00000
    315       2.2138      0.00000
    316       2.2956      0.00000
    317       2.3839      0.00000
    318       2.3917      0.00000
    319       2.4011      0.00000
    320       2.5463      0.00000
    321       2.5630      0.00000
    322       2.6227      0.00000
    323       2.6368      0.00000
    324       2.7740      0.00000
    325       2.8573      0.00000
    326       2.8704      0.00000
    327       2.8972      0.00000
    328       2.9555      0.00000
    329       2.9566      0.00000
    330       3.0158      0.00000
    331       3.0361      0.00000
    332       3.1576      0.00000
    333       3.1682      0.00000
    334       3.1901      0.00000
    335       3.1999      0.00000
    336       3.3016      0.00000
    337       3.3499      0.00000
    338       3.3659      0.00000
    339       3.4005      0.00000
    340       3.4556      0.00000
    341       3.4679      0.00000
    342       3.4946      0.00000
    343       3.5303      0.00000
    344       3.6096      0.00000
    345       3.6327      0.00000
    346       3.6780      0.00000
    347       3.7077      0.00000
    348       3.7291      0.00000
    349       3.7945      0.00000
    350       3.8291      0.00000
    351       3.8583      0.00000
    352       3.9403      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.633  -0.394   0.000  -0.009  -0.000   0.000  -0.008  -0.000
 -0.394  -1.799   0.000  -0.008  -0.001   0.000  -0.008  -0.001
  0.000   0.000 -17.394   0.000  -0.000 -17.125   0.000  -0.000
 -0.009  -0.008   0.000 -17.400  -0.001   0.000 -17.131  -0.000
 -0.000  -0.001  -0.000  -0.001 -17.399  -0.000  -0.000 -17.130
  0.000   0.000 -17.125   0.000  -0.000 -16.853   0.000  -0.000
 -0.008  -0.008   0.000 -17.131  -0.000   0.000 -16.859  -0.000
 -0.000  -0.001  -0.000  -0.000 -17.130  -0.000  -0.000 -16.858
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.009   0.000   0.000  -0.009   0.000   0.000
 -0.002  -0.000  -0.000  -0.011   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   0.000  -0.000  -0.009   0.000  -0.000  -0.009
 -0.002  -0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.126  -0.006   0.000   0.129   0.007   0.000   0.000   0.001   0.000   0.002
 -0.007   0.203   0.000   0.105   0.055   0.000  -0.043  -0.049   0.000   0.000  -0.006  -0.003  -0.004
  0.000   0.000   3.435   0.000   0.000  -1.398   0.000   0.000  -0.012   0.045   0.000   0.000   0.000
 -0.126   0.105   0.000   2.909  -0.105   0.000  -0.945   0.096   0.000   0.000   0.027  -0.017  -0.014
 -0.006   0.055   0.000  -0.105   3.043   0.000   0.096  -1.068   0.000   0.000  -0.021   0.010   0.037
  0.000   0.000  -1.398   0.000   0.000   1.372   0.000   0.000   0.010  -0.026   0.000   0.000   0.000
  0.129  -0.043   0.000  -0.945   0.096   0.000   0.991  -0.088   0.000   0.000  -0.009   0.015   0.012
  0.007  -0.049   0.000   0.096  -1.068   0.000  -0.088   1.103   0.000   0.000   0.018   0.004  -0.031
  0.000   0.000  -0.012   0.000   0.000   0.010   0.000   0.000   0.007  -0.001   0.000   0.000   0.000
  0.000   0.000   0.045   0.000   0.000  -0.026   0.000   0.000  -0.001   0.005   0.000   0.000   0.000
  0.001  -0.006   0.000   0.027  -0.021   0.000  -0.009   0.018   0.000   0.000   0.007  -0.001   0.001
  0.000  -0.003   0.000  -0.017   0.010   0.000   0.015   0.004   0.000   0.000  -0.001   0.003   0.001
  0.002  -0.004   0.000  -0.014   0.037   0.000   0.012  -0.031   0.000   0.000   0.001   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1192971
  Edisp (eV):   -9.73236

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  113112.73643112185.14783************     0.00000    -0.00000   169.46617
  Hartree122301.74005121854.22090************    -0.00000    -0.00000   161.00254
  E(xc)   -2498.10992 -2500.90309 -2496.83007     0.00000    -0.00000     0.79985
  Local  ************************228529.76185    -0.00000    -0.00000  -332.46707
  n-local  -661.04950  -666.16906  -656.12518     0.00000     0.00000    -3.73200
  augment   149.07522   161.91197   151.93790     0.00000    -0.00000    -0.12778
  Kinetic 10163.88546 10345.44478 10143.14632     0.00000     0.00001    -2.00220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.69464   -11.81287    -8.39188     0.00000    -0.00000     0.38809
  -------------------------------------------------------------------------------------
  Total      -8.62277    -5.87640    28.14017     0.00000     0.00000    -6.67242
  in kB      -3.74955    -2.55531    12.23655     0.00000     0.00000    -2.90145
  external pressure =        1.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.763E+02 -.776E-17 0.615E+03   -.766E+02 -.185E-13 -.618E+03   0.207E+00 0.000E+00 0.287E+01   0.111E+00 -.529E-12 -.551E+00
   -.673E+02 -.130E-11 0.629E+02   0.686E+02 -.588E-13 -.653E+02   -.108E+01 0.000E+00 0.218E+01   0.719E-02 -.202E-12 -.486E+00
   0.581E+02 -.624E+02 -.258E+01   -.586E+02 0.625E+02 0.105E+00   0.445E+00 0.533E-02 0.230E+01   -.235E-01 -.359E-01 -.507E+00
   0.581E+02 0.624E+02 -.258E+01   -.586E+02 -.625E+02 0.105E+00   0.445E+00 -.533E-02 0.230E+01   -.235E-01 0.359E-01 -.507E+00
   -.598E+02 -.963E-12 0.722E+02   0.606E+02 0.306E-13 -.746E+02   -.697E+00 0.000E+00 0.225E+01   0.155E-01 0.485E-13 -.445E+00
   0.738E+02 -.116E-11 0.615E+03   -.740E+02 0.977E-14 -.619E+03   0.135E+00 0.000E+00 0.325E+01   0.170E-01 0.273E-12 -.231E+00
   -.622E+02 -.762E+02 0.657E+03   0.625E+02 0.756E+02 -.661E+03   -.127E+00 0.522E+00 0.335E+01   -.131E+00 0.232E-01 -.463E+00
   -.622E+02 0.762E+02 0.657E+03   0.625E+02 -.756E+02 -.661E+03   -.127E+00 -.522E+00 0.335E+01   -.131E+00 -.232E-01 -.463E+00
   0.210E+01 -.434E+01 0.713E+02   -.175E+01 0.322E+01 -.744E+02   -.147E+00 0.497E+00 0.201E+01   0.618E-02 -.247E-01 -.129E+00
   0.210E+01 0.434E+01 0.713E+02   -.175E+01 -.322E+01 -.744E+02   -.147E+00 -.497E+00 0.201E+01   0.618E-02 0.247E-01 -.129E+00
   -.135E+02 -.759E+01 -.321E+03   0.127E+02 0.734E+01 0.317E+03   0.773E+00 -.434E-01 0.294E+01   0.334E-02 0.127E-01 -.562E-01
   -.135E+02 0.759E+01 -.321E+03   0.127E+02 -.734E+01 0.317E+03   0.773E+00 0.434E-01 0.294E+01   0.334E-02 -.127E-01 -.562E-01
   0.103E+02 0.170E-13 -.318E+03   -.109E+02 -.150E-14 0.315E+03   0.693E+00 0.000E+00 0.208E+01   0.269E-01 -.563E-13 -.729E-01
   0.187E+02 -.100E-12 -.317E+03   -.189E+02 0.126E-13 0.315E+03   0.841E-01 0.000E+00 0.209E+01   0.247E-01 0.711E-13 -.756E-01
   -.805E+01 0.877E+01 -.323E+03   0.703E+01 -.828E+01 0.318E+03   0.125E+01 -.909E-01 0.306E+01   -.402E-02 -.176E-01 -.561E-01
   -.805E+01 -.877E+01 -.323E+03   0.703E+01 0.828E+01 0.318E+03   0.125E+01 0.909E-01 0.306E+01   -.402E-02 0.176E-01 -.561E-01
   0.624E+00 0.484E+01 -.497E+03   -.659E+00 -.599E+01 0.493E+03   0.497E+00 0.210E+00 0.184E+02   0.196E-01 -.389E-01 -.331E+00
   0.624E+00 -.484E+01 -.497E+03   -.659E+00 0.599E+01 0.493E+03   0.497E+00 -.210E+00 0.184E+02   0.196E-01 0.389E-01 -.331E+00
   0.121E+02 -.540E+01 -.486E+03   -.112E+02 0.629E+01 0.480E+03   -.106E+01 0.150E+00 0.218E+02   0.120E-01 0.210E-01 -.333E+00
   0.121E+02 0.540E+01 -.486E+03   -.112E+02 -.629E+01 0.480E+03   -.106E+01 -.150E+00 0.218E+02   0.120E-01 -.210E-01 -.333E+00
   0.616E+01 0.295E+01 0.788E+03   -.708E+01 -.224E+01 -.793E+03   0.140E+01 -.236E+01 0.765E+01   0.226E-01 -.527E-01 -.234E+00
   0.616E+01 -.295E+01 0.788E+03   -.708E+01 0.224E+01 -.793E+03   0.140E+01 0.236E+01 0.765E+01   0.226E-01 0.527E-01 -.234E+00
   -.720E+01 -.604E+01 0.777E+03   0.685E+01 0.470E+01 -.781E+03   -.216E+00 0.313E+01 0.709E+01   0.209E-01 0.111E+00 0.907E-01
   -.720E+01 0.604E+01 0.777E+03   0.685E+01 -.470E+01 -.781E+03   -.216E+00 -.313E+01 0.709E+01   0.209E-01 -.111E+00 0.907E-01
   0.515E+02 0.209E-12 0.290E+02   -.518E+02 0.227E-13 -.295E+02   0.372E+00 0.000E+00 0.175E+01   -.222E-01 -.129E-12 -.437E+00
   -.627E+02 -.172E-11 -.336E+03   0.632E+02 0.241E-14 0.336E+03   -.666E+00 0.000E+00 0.957E+00   -.372E-02 0.620E-13 -.392E+00
   -.227E+02 -.769E+02 -.124E+03   0.231E+02 0.773E+02 0.124E+03   -.295E+00 -.353E+00 0.177E+01   0.548E-02 -.301E-01 -.361E+00
   -.227E+02 0.769E+02 -.124E+03   0.231E+02 -.773E+02 0.124E+03   -.295E+00 0.353E+00 0.177E+01   0.548E-02 0.301E-01 -.361E+00
   -.528E+02 -.133E-11 0.514E+03   0.530E+02 -.711E-14 -.516E+03   -.386E+00 0.000E+00 0.286E+01   -.689E-02 0.170E-12 -.253E+00
   0.598E+02 -.301E-12 0.851E+03   -.600E+02 0.102E-13 -.853E+03   0.285E+00 0.000E+00 0.278E+01   -.190E-01 0.315E-12 -.148E+00
   0.125E+02 -.769E+02 0.661E+03   -.129E+02 0.771E+02 -.663E+03   0.687E+00 -.351E+00 0.272E+01   0.513E-01 -.732E-02 -.276E+00
   0.125E+02 0.769E+02 0.661E+03   -.129E+02 -.771E+02 -.663E+03   0.687E+00 0.351E+00 0.272E+01   0.513E-01 0.732E-02 -.276E+00
   -.664E+02 -.175E+03 -.677E+03   0.781E+02 0.203E+03 0.687E+03   -.132E+02 -.295E+02 -.104E+02   -.706E-02 -.214E-02 -.295E+00
   -.664E+02 0.175E+03 -.677E+03   0.781E+02 -.203E+03 0.687E+03   -.132E+02 0.295E+02 -.104E+02   -.706E-02 0.214E-02 -.295E+00
   -.864E+02 0.180E+03 -.669E+03   0.101E+03 -.209E+03 0.678E+03   -.158E+02 0.306E+02 -.103E+02   0.134E-01 -.152E-01 -.296E+00
   -.864E+02 -.180E+03 -.669E+03   0.101E+03 0.209E+03 0.678E+03   -.158E+02 -.306E+02 -.103E+02   0.134E-01 0.152E-01 -.296E+00
   0.194E+03 0.126E+02 -.653E+03   -.230E+03 -.132E+02 0.665E+03   0.374E+02 0.859E+00 -.117E+02   -.776E-02 -.566E-01 -.335E+00
   0.194E+03 -.126E+02 -.653E+03   -.230E+03 0.132E+02 0.665E+03   0.374E+02 -.859E+00 -.117E+02   -.776E-02 0.566E-01 -.335E+00
   -.722E+02 -.161E+03 -.647E+03   0.852E+02 0.188E+03 0.657E+03   -.135E+02 -.275E+02 -.102E+02   0.615E-01 -.364E-01 -.337E+00
   -.722E+02 0.161E+03 -.647E+03   0.852E+02 -.188E+03 0.657E+03   -.135E+02 0.275E+02 -.102E+02   0.615E-01 0.364E-01 -.337E+00
   -.670E+02 0.151E+03 -.670E+03   0.802E+02 -.176E+03 0.682E+03   -.136E+02 0.261E+02 -.125E+02   0.513E-01 0.288E-01 -.343E+00
   -.670E+02 -.151E+03 -.670E+03   0.802E+02 0.176E+03 0.682E+03   -.136E+02 -.261E+02 -.125E+02   0.513E-01 -.288E-01 -.343E+00
   0.185E+03 -.137E+02 -.634E+03   -.220E+03 0.142E+02 0.644E+03   0.360E+02 -.830E+00 -.105E+02   0.205E-02 0.416E-01 -.329E+00
   0.185E+03 0.137E+02 -.634E+03   -.220E+03 -.142E+02 0.644E+03   0.360E+02 0.830E+00 -.105E+02   0.205E-02 -.416E-01 -.329E+00
   -.209E+02 -.504E+02 0.127E+03   0.243E+02 0.565E+02 -.195E+03   -.297E+01 -.564E+01 0.578E+02   0.953E-02 -.334E-01 -.342E+00
   -.209E+02 0.504E+02 0.127E+03   0.243E+02 -.565E+02 -.195E+03   -.297E+01 0.564E+01 0.578E+02   0.953E-02 0.334E-01 -.342E+00
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 -----------------------------------------------------------------------------------------------
   -.316E+02 0.533E-10 -.421E+03   0.171E-12 0.489E-13 -.377E-11   0.317E+02 0.000E+00 0.443E+03   -.208E-01 0.957E-12 -.220E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35993      8.02780      3.04930         0.031311      0.000000     -0.666379
      4.70504      8.02780      5.30721         0.187132      0.000000     -0.665491
      5.59039     12.96641      5.22451        -0.036898      0.077064     -0.694882
      5.59039      3.08919      5.22451        -0.036898     -0.077064     -0.694882
      0.03853      0.00000      5.24100         0.131246      0.000000     -0.654411
      3.69979      0.00000      2.98008        -0.003857      0.000000     -0.655096
      2.81235      4.94131      3.06968        -0.099086      0.018130     -0.730939
      2.81235     11.11429      3.06968        -0.099086     -0.018130     -0.730939
      9.00249     12.03072      4.11564         0.209174     -0.658316     -1.166140
      9.00249      4.02488      4.11564         0.209174      0.658316     -1.166140
      1.24404     12.02335      9.01700         0.010010     -0.305298     -1.393884
      1.24404      4.03225      9.01700         0.010010      0.305298     -1.393884
      8.38560      0.00000      9.07404         0.072054      0.000000     -0.566876
      3.58944      8.02780      9.07050        -0.166236      0.000000     -0.612946
      5.97055     12.05422      9.08103         0.231746      0.358601     -1.293336
      5.97055      4.00138      9.08103         0.231746     -0.358601     -1.293336
      8.44335     13.31214      7.11436         0.471160     -0.981274     14.523773
      8.44335      2.74346      7.11436         0.471160      0.981274     14.523773
      3.70034     10.76463      7.08683        -0.222748      1.056515     15.470231
      3.70034      5.29097      7.08683        -0.222748     -1.056515     15.470231
      9.52526      5.30980      1.09526         0.502577     -1.714182      2.466699
      9.52526     10.74580      1.09526         0.502577      1.714182      2.466699
      4.68937      2.72164      1.10340        -0.551961      1.899185      3.367264
      4.68937     13.33396      1.10340        -0.551961     -1.899185      3.367264
      1.47191      8.02780      5.04429         0.056703      0.000000      0.910672
      7.68597      8.02780      6.34607        -0.103388      0.000000      0.634677
      2.76723     14.26724      5.55016         0.084865     -0.064816      0.925498
      2.76723      1.78836      5.55016         0.084865      0.064816      0.925498
      6.91940      0.00000      3.38947        -0.187927      0.000000      0.875783
      0.71599      0.00000      2.07513        -0.013581      0.000000      0.681697
      5.64886      6.23617      2.87428         0.323817     -0.232665      0.709350
      5.64886      9.81943      2.87428         0.323817      0.232665      0.709350
      4.54940     11.90653      7.78961        -1.519671     -1.605704     -1.482583
      4.54940      4.14907      7.78961        -1.519671      1.605704     -1.482583
      9.31585     12.18114      7.76278        -1.434492      1.528232     -1.185087
      9.31585      3.87446      7.76278        -1.434492     -1.528232     -1.185087
      7.05532     13.11907      7.70030         1.034597      0.234866     -0.840436
      7.05532      2.93653      7.70030         1.034597     -0.234866     -0.840436
      9.00517     14.63887      7.76639        -0.372984     -1.199710     -0.847231
      9.00517      1.41673      7.76639        -0.372984      1.199710     -0.847231
      4.23587      9.45850      7.80819        -0.320659      1.264092     -1.086075
      4.23587      6.59710      7.80819        -0.320659     -1.264092     -1.086075
      2.28855     10.98377      7.63258         1.104977     -0.299090     -0.867409
      2.28855      5.07183      7.63258         1.104977      0.299090     -0.867409
      8.51777     13.38102      5.80030         0.410940      0.435720    -10.185689
      8.51777      2.67458      5.80030         0.410940     -0.435720    -10.185689
      3.85100     10.72509      5.78900         0.932729     -0.322465    -10.901751
      3.85100      5.33051      5.78900         0.932729      0.322465    -10.901751
      1.74025      8.02780      8.25701         0.806378      0.000000     -2.380781
      7.54255     10.78598      4.94947        -1.415493      0.988227     -1.471566
      7.54255      5.26962      4.94947        -1.415493     -0.988227     -1.471566
      1.96756     13.85811      8.48013         0.042486      0.382901     -1.199220
      1.96756      2.19749      8.48013         0.042486     -0.382901     -1.199220
      6.84471     10.25780      8.59323        -0.851027     -0.852780     -0.536654
      6.84471      5.79780      8.59323        -0.851027      0.852780     -0.536654
      0.82242     11.02510      5.24990        -0.419337     -0.514029     -1.079451
      0.82242      5.03050      5.24990        -0.419337      0.514029     -1.079451
      2.86748      8.02780      2.36505         2.128889      0.000000     -3.104010
      3.87594      3.85697      0.62095        -0.082222      0.238182     -0.028709
      3.87594     12.19863      0.62095        -0.082222     -0.238182     -0.028709
      8.70706      4.17067      0.63952         0.025989     -0.043644      0.002527
      8.70706     11.88493      0.63952         0.025989      0.043644      0.002527
      1.33599      5.10447      0.69891        -0.073726      0.076974      0.076651
      1.33599     10.95113      0.69891        -0.073726     -0.076974      0.076651
      9.01627      6.56499      0.63509        -0.692837      1.700955     -0.608562
      9.01627      9.49061      0.63509        -0.692837     -1.700955     -0.608562
      4.19043      1.48523      0.61100        -0.847786     -2.298269     -0.941181
      4.19043     14.57037      0.61100        -0.847786      2.298269     -0.941181
      6.08874      2.93859      0.77991         1.464848      0.179776     -0.052217
      6.08874     13.11701      0.77991         1.464848     -0.179776     -0.052217
      9.48224      5.34419      2.70238         0.102023      0.260811     -1.549772
      9.48224     10.71141      2.70238         0.102023     -0.260811     -1.549772
      4.53832      2.69331      2.69828         0.102172      0.059524     -1.601873
      4.53832     13.36229      2.69828         0.102172     -0.059524     -1.601873
      5.45224      8.02780     10.06430         0.551993      0.000000     -2.633009
      6.51197      0.00000      8.46540         0.892844      0.000000     -2.548814
      0.71531      0.00000      9.90296        -1.228558      0.000000     -6.785744
      0.88395      2.76020      3.49450        -1.297132     -0.873628     -1.351951
      0.88395     13.29540      3.49450        -1.297132      0.873628     -1.351951
      5.20736     13.84784      9.85026         3.185968      0.162214     -2.390062
      5.20736      2.20776      9.85026         3.185968     -0.162214     -2.390062
      0.35894     10.26365      9.68142         1.415621     -0.425907      0.689513
      0.35894      5.79195      9.68142         1.415621      0.425907      0.689513
      7.58618      2.98967      3.16649        -0.851817      0.283767     -1.419878
      7.58618     13.06593      3.16649        -0.851817     -0.283767     -1.419878
      5.50876      0.00000      6.05284         0.585764      0.000000     -0.820141
      1.65559      8.02780      7.19357         0.135401      0.000000      1.446633
      0.84129      8.02780      8.56666        -1.067260      0.000000      0.400708
      6.82685     10.46864      4.17224         0.704693      0.325388      0.598336
      6.82685      5.58696      4.17224         0.704693     -0.325388      0.598336
      7.68460      9.97623      5.43705         0.393566     -1.105340      0.665123
      7.68460      6.07937      5.43705         0.393566      1.105340      0.665123
      2.48885     13.83719      7.55555        -0.561539      0.040053      0.939724
      2.48885      2.21841      7.55555        -0.561539     -0.040053      0.939724
      1.11198     14.31278      8.16854         0.420862     -0.454048      0.246573
      1.11198      1.74282      8.16854         0.420862      0.454048      0.246573
      7.60960     10.21233      7.97250        -0.047797      0.096348      0.107254
      7.60960      5.84327      7.97250        -0.047797     -0.096348      0.107254
      6.10952      9.71581      8.10604         0.787812      0.811376      0.668270
      6.10952      6.33979      8.10604         0.787812     -0.811376      0.668270
      0.91348     10.03497      5.13691        -0.119836      0.395174     -0.053562
      0.91348      6.02063      5.13691        -0.119836     -0.395174     -0.053562
      1.19929     11.22274      6.10110         0.374674      0.231808      1.194364
      1.19929      4.83286      6.10110         0.374674     -0.231808      1.194364
      2.52291      8.02780      3.21864        -1.021215      0.000000      2.933221
      3.86808      8.02780      2.41820        -1.021151      0.000000     -0.079877
      5.53672      8.02780     10.99271         0.222971      0.000000      2.369491
      6.37347      8.02780      9.65864        -1.057217      0.000000      0.400135
      6.20432      0.00000      7.40312         0.098550      0.000000      1.004095
      0.95715      0.00000     10.74814         1.832529      0.000000      6.242378
      5.68900      0.00000      8.91654        -1.550797      0.000000      0.961361
      1.53052      0.00000      9.31182        -0.832722      0.000000      0.869650
      1.53569      2.45929      4.13236         0.907724     -0.354508      0.714979
      1.53569     13.59631      4.13236         0.907724      0.354508      0.714979
      0.71559      1.92463      2.88867         0.237167      0.876644      0.486314
      0.71559     14.13097      2.88867         0.237167     -0.876644      0.486314
      4.72943     13.83362     10.63598        -1.792388     -0.010302      2.994839
      4.72943      2.22198     10.63598        -1.792388      0.010302      2.994839
      6.10140     14.32951     10.06937        -1.103574     -0.328556     -0.144760
      6.10140      1.72609     10.06937        -1.103574      0.328556     -0.144760
      9.18922     10.21778     10.27153        -0.304816      0.052380      0.256582
      9.18922      5.83782     10.27153        -0.304816     -0.052380      0.256582
      1.09864      9.70263     10.13759        -0.842843      0.432339     -0.492364
      1.09864      6.35297     10.13759        -0.842843     -0.432339     -0.492364
      7.48819      2.00961      3.20790         0.019698     -0.193232     -0.077281
      7.48819     14.04599      3.20790         0.019698      0.193232     -0.077281
      7.19434      3.20369      2.22016         0.573098     -0.200551      1.280831
      7.19434     12.85191      2.22016         0.573098      0.200551      1.280831
      5.92784      0.00000      5.07512        -0.012884      0.000000      0.815119
      4.52886      0.00000      5.94185         0.108376      0.000000      0.207571
 -----------------------------------------------------------------------------------
    total drift:                                0.037240      0.000000      0.105484


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -650.6582606634 eV

  energy  without entropy=     -650.5475138797  energy(sigma->0) =     -650.60288727
 
 d Force =-0.4435353E+01[-0.143E+02, 0.543E+01]  d Energy =-0.3798476E+01-0.637E+00
 d Force = 0.3267172E+03[ 0.296E+03, 0.357E+03]  d Ewald  = 0.3285426E+03-0.183E+01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Steepest descent step on ions:
 trial-energy change:    3.798476  1 .order    4.435353   -5.431267   14.301973
  (g-gl).g = 0.543E+01      g.g   = 0.543E+01  gl.gl    = 0.000E+00
 g(Force)  = 0.543E+01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.31717  (harmonic =   0.27523) maximal distance =0.02315031
 next E    =  -655.338384   (d E  =  -0.88165)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.3963144E+01  (-0.4078531E+02)
 number of electron     560.0000027 magnetization 
 augmentation part       34.1150443 magnetization 

  free energy =  -0.644888366215E+03  energy without entropy=  -0.644838921188E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.4453947E+01  (-0.7537813E+01)
 number of electron     560.0000031 magnetization 
 augmentation part       35.1437669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  0.7922

  free energy =  -0.649342312969E+03  energy without entropy=  -0.649296733834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2154792E+00  (-0.7216848E+01)
 number of electron     560.0000025 magnetization 
 augmentation part       33.1673286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.9773  0.3104

  free energy =  -0.649126833795E+03  energy without entropy=  -0.649045098599E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2577720E+01  (-0.6141609E+01)
 number of electron     560.0000030 magnetization 
 augmentation part       34.7581434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6384
  1.1343  0.5717  0.2093

  free energy =  -0.646549114205E+03  energy without entropy=  -0.646482003554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.8039665E-01  (-0.1614169E+01)
 number of electron     560.0000035 magnetization 
 augmentation part       34.5666715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6865
  1.2836  0.9787  0.2418  0.2418

  free energy =  -0.646468717554E+03  energy without entropy=  -0.646437276908E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1380591E+00  (-0.1582576E+01)
 number of electron     560.0000023 magnetization 
 augmentation part       34.2683098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6643
  1.5472  1.0197  0.3961  0.2128  0.1456

  free energy =  -0.646606776667E+03  energy without entropy=  -0.646555828442E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.9114740E+00  (-0.2818785E+00)
 number of electron     560.0000030 magnetization 
 augmentation part       34.4553023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6721
  1.7883  1.0766  0.3931  0.3931  0.1908  0.1908

  free energy =  -0.645695302640E+03  energy without entropy=  -0.645603345129E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.5249034E-01  (-0.2144814E+00)
 number of electron     560.0000023 magnetization 
 augmentation part       34.1391232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6726
  1.9668  1.1281  0.5469  0.4196  0.3012  0.1730  0.1730

  free energy =  -0.645747792984E+03  energy without entropy=  -0.645690321683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8675549E-01  (-0.1480173E+00)
 number of electron     560.0000031 magnetization 
 augmentation part       34.1818271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7241
  2.1907  1.3369  0.8135  0.4301  0.4301  0.2136  0.2136  0.1639

  free energy =  -0.645661037498E+03  energy without entropy=  -0.645574970564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7516065E-02  (-0.1439374E+00)
 number of electron     560.0000029 magnetization 
 augmentation part       34.5439844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7324
  2.5073  1.3080  0.7588  0.7588  0.3377  0.3377  0.2109  0.2109  0.1618

  free energy =  -0.645653521434E+03  energy without entropy=  -0.645565445353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2402071E-01  (-0.1396284E+00)
 number of electron     560.0000027 magnetization 
 augmentation part       34.2869883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7130
  2.5322  1.3824  0.8460  0.8460  0.3551  0.3551  0.2507  0.2294  0.1664  0.1664

  free energy =  -0.645677542148E+03  energy without entropy=  -0.645591263580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.8568132E-01  (-0.7109204E-01)
 number of electron     560.0000029 magnetization 
 augmentation part       34.3203691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7341
  2.6039  1.5740  0.9187  0.9187  0.4885  0.4885  0.2610  0.2610  0.2212  0.1696
  0.1696

  free energy =  -0.645591860824E+03  energy without entropy=  -0.645489483471E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1251531E-01  (-0.1328159E-01)
 number of electron     560.0000029 magnetization 
 augmentation part       34.2674483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7328
  2.7017  1.7029  0.9999  0.9999  0.5632  0.4371  0.2964  0.2964  0.2336  0.2336
  0.1644  0.1644

  free energy =  -0.645604376131E+03  energy without entropy=  -0.645493798260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1240586E-01  (-0.7479856E-02)
 number of electron     560.0000029 magnetization 
 augmentation part       34.3643529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7500
  2.7305  1.9679  1.0367  0.8387  0.8387  0.6067  0.3271  0.3271  0.2629  0.2629
  0.2203  0.1653  0.1653

  free energy =  -0.645591970270E+03  energy without entropy=  -0.645487401498E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1818532E-02  (-0.4928076E-02)
 number of electron     560.0000030 magnetization 
 augmentation part       34.3549900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7477
  2.7015  1.9145  0.9903  0.9903  0.9818  0.5987  0.5987  0.3079  0.3079  0.2638
  0.2638  0.2175  0.1654  0.1654

  free energy =  -0.645590151738E+03  energy without entropy=  -0.645479640045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.2493108E-03  (-0.6487002E-03)
 number of electron     560.0000030 magnetization 
 augmentation part       34.3549900 magnetization 

  free energy =  -0.645589902428E+03  energy without entropy=  -0.645480090542E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.8688       2 -38.9872       3 -39.0191       4 -39.0191       5 -39.4250
       6 -37.6996       7 -37.6756       8 -37.6756       9 -42.2680      10 -42.2680
      11 -45.7950      12 -45.7950      13 -45.4335      14 -45.3793      15 -45.7931
      16 -45.7931      17-100.3958      18-100.3958      19-100.0956      20-100.0956
      21 -96.6347      22 -96.6347      23 -96.6081      24 -96.6081      25 -97.5213
      26 -97.6229      27 -97.3734      28 -97.3734      29 -96.4879      30 -95.3103
      31 -95.5554      32 -95.5554      33 -79.7073      34 -79.7073      35 -79.9183
      36 -79.9183      37 -79.9593      38 -79.9593      39 -80.1273      40 -80.1273
      41 -79.8720      42 -79.8720      43 -79.8156      44 -79.8156      45 -79.9145
      46 -79.9145      47 -79.4522      48 -79.4522      49 -80.5467      50 -78.5127
      51 -78.5127      52 -80.6514      53 -80.6514      54 -81.2108      55 -81.2108
      56 -79.0257      57 -79.0257      58 -76.5979      59 -76.7590      60 -76.7590
      61 -76.6742      62 -76.6742      63 -76.7464      64 -76.7464      65 -76.6935
      66 -76.6935      67 -76.7566      68 -76.7566      69 -76.7611      70 -76.7611
      71 -76.5701      72 -76.5701      73 -76.4824      74 -76.4824      75 -81.8980
      76 -80.5259      77 -82.0025      78 -77.9927      79 -77.9927      80 -81.8492
      81 -81.8492      82 -81.8044      83 -81.8044      84 -77.7608      85 -77.7608
      86 -79.1925      87 -43.3240      88 -44.5196      89 -40.9855      90 -40.9855
      91 -42.3817      92 -42.3817      93 -43.3073      94 -43.3073      95 -44.1298
      96 -44.1298      97 -44.6048      98 -44.6048      99 -44.3584     100 -44.3584
     101 -42.3805     102 -42.3805     103 -42.8716     104 -42.8716     105 -40.8776
     106 -40.3289     107 -45.6770     108 -45.3738     109 -42.8894     110 -45.9056
     111 -44.6912     112 -45.4211     113 -41.7043     114 -41.7043     115 -40.9093
     116 -40.9093     117 -45.5213     118 -45.5213     119 -44.8995     120 -44.8995
     121 -45.4036     122 -45.4036     123 -44.8869     124 -44.8869     125 -41.2645
     126 -41.2645     127 -40.6551     128 -40.6551     129 -41.9388     130 -42.8618
 
 
 
 E-fermi :  -2.6332     XC(G=0):  -4.1876     alpha+bet : -3.1975

 Fermi energy:        -2.6331564901

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1446      2.00000
      2     -31.7476      2.00000
      3     -31.7475      2.00000
      4     -31.7250      2.00000
      5     -30.5831      2.00000
      6     -30.4321      2.00000
      7     -30.4030      2.00000
      8     -30.4029      2.00000
      9     -28.7930      2.00000
     10     -28.7875      2.00000
     11     -28.4841      2.00000
     12     -28.4799      2.00000
     13     -26.6781      2.00000
     14     -26.5094      2.00000
     15     -26.4420      2.00000
     16     -26.4247      2.00000
     17     -26.3278      2.00000
     18     -26.3170      2.00000
     19     -25.7437      2.00000
     20     -25.7367      2.00000
     21     -25.2296      2.00000
     22     -25.2223      2.00000
     23     -25.2094      2.00000
     24     -25.2066      2.00000
     25     -25.1779      2.00000
     26     -25.1743      2.00000
     27     -25.1456      2.00000
     28     -25.0939      2.00000
     29     -24.8106      2.00000
     30     -24.8079      2.00000
     31     -24.5280      2.00000
     32     -24.5272      2.00000
     33     -24.4842      2.00000
     34     -24.4568      2.00000
     35     -24.4271      2.00000
     36     -24.3936      2.00000
     37     -24.2545      2.00000
     38     -24.2263      2.00000
     39     -24.1234      2.00000
     40     -24.0888      2.00000
     41     -23.7192      2.00000
     42     -23.7151      2.00000
     43     -23.6354      2.00000
     44     -23.0942      2.00000
     45     -23.0895      2.00000
     46     -22.6389      2.00000
     47     -22.6364      2.00000
     48     -22.3387      2.00000
     49     -22.3349      2.00000
     50     -21.3131      2.00000
     51     -21.0988      2.00000
     52     -21.0775      2.00000
     53     -21.0758      2.00000
     54     -21.0626      2.00000
     55     -21.0450      2.00000
     56     -21.0267      2.00000
     57     -21.0005      2.00000
     58     -20.9986      2.00000
     59     -20.8518      2.00000
     60     -20.8411      2.00000
     61     -20.8020      2.00000
     62     -20.7981      2.00000
     63     -17.1973      2.00000
     64     -17.1278      2.00000
     65     -17.0839      2.00000
     66     -16.9582      2.00000
     67     -16.1153      2.00000
     68     -15.6953      2.00000
     69     -15.6910      2.00000
     70     -15.5792      2.00000
     71     -15.4359      2.00000
     72     -15.3773      2.00000
     73     -15.3303      2.00000
     74     -15.3252      2.00000
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    306       1.7267      0.00000
    307       1.7660      0.00000
    308       1.8435      0.00000
    309       1.9963      0.00000
    310       2.0495      0.00000
    311       2.0683      0.00000
    312       2.2052      0.00000
    313       2.2262      0.00000
    314       2.3362      0.00000
    315       2.3828      0.00000
    316       2.4000      0.00000
    317       2.4793      0.00000
    318       2.5600      0.00000
    319       2.6118      0.00000
    320       2.6801      0.00000
    321       2.7573      0.00000
    322       2.8331      0.00000
    323       2.8665      0.00000
    324       2.9361      0.00000
    325       2.9527      0.00000
    326       3.0411      0.00000
    327       3.0752      0.00000
    328       3.1441      0.00000
    329       3.1643      0.00000
    330       3.2043      0.00000
    331       3.2215      0.00000
    332       3.2830      0.00000
    333       3.3167      0.00000
    334       3.3269      0.00000
    335       3.3777      0.00000
    336       3.3798      0.00000
    337       3.4327      0.00000
    338       3.4361      0.00000
    339       3.4623      0.00000
    340       3.4711      0.00000
    341       3.5393      0.00000
    342       3.5401      0.00000
    343       3.5828      0.00000
    344       3.6314      0.00000
    345       3.6400      0.00000
    346       3.7281      0.00000
    347       3.7318      0.00000
    348       3.7760      0.00000
    349       3.8263      0.00000
    350       3.8931      0.00000
    351       3.9009      0.00000
    352       3.9358      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.631  -0.407   0.000  -0.009  -0.001   0.000  -0.009  -0.001
 -0.407  -1.791   0.000  -0.008  -0.001   0.000  -0.008  -0.001
  0.000   0.000 -17.410  -0.000  -0.000 -17.140  -0.000  -0.000
 -0.009  -0.008  -0.000 -17.414  -0.000  -0.000 -17.144  -0.000
 -0.001  -0.001  -0.000  -0.000 -17.413  -0.000  -0.000 -17.143
  0.000   0.000 -17.140  -0.000  -0.000 -16.868  -0.000  -0.000
 -0.009  -0.008  -0.000 -17.144  -0.000  -0.000 -16.871  -0.000
 -0.001  -0.001  -0.000  -0.000 -17.143  -0.000  -0.000 -16.871
 -0.000  -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 -0.000  -0.000  -0.010   0.000  -0.000  -0.009   0.000  -0.000
 -0.001  -0.000  -0.000  -0.011   0.001  -0.000  -0.010   0.001
 -0.000  -0.000  -0.000  -0.001  -0.009  -0.000  -0.001  -0.009
 -0.001  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.127  -0.014   0.000   0.129   0.015   0.000   0.000   0.001   0.000   0.001
 -0.007   0.203   0.000   0.104   0.069   0.000  -0.041  -0.059   0.000   0.000  -0.003  -0.003  -0.002
  0.000   0.000   3.305   0.000   0.000  -1.287   0.000   0.000  -0.003   0.047   0.000   0.000   0.000
 -0.127   0.104   0.000   3.004  -0.092   0.000  -1.027   0.087   0.000   0.000   0.026  -0.017  -0.016
 -0.014   0.069   0.000  -0.092   3.073   0.000   0.087  -1.091   0.000   0.000  -0.024   0.009   0.033
  0.000   0.000  -1.287   0.000   0.000   1.281   0.000   0.000   0.002  -0.027   0.000   0.000   0.000
  0.129  -0.041   0.000  -1.027   0.087   0.000   1.061  -0.081   0.000   0.000  -0.007   0.016   0.013
  0.015  -0.059   0.000   0.087  -1.091   0.000  -0.081   1.119   0.000   0.000   0.021   0.005  -0.028
  0.000   0.000  -0.003   0.000   0.000   0.002   0.000   0.000   0.007  -0.001   0.000   0.000   0.000
  0.000   0.000   0.047   0.000   0.000  -0.027   0.000   0.000  -0.001   0.005   0.000   0.000   0.000
  0.001  -0.003   0.000   0.026  -0.024   0.000  -0.007   0.021   0.000   0.000   0.007  -0.002   0.000
  0.000  -0.003   0.000  -0.017   0.009   0.000   0.016   0.005   0.000   0.000  -0.002   0.003   0.001
  0.001  -0.002   0.000  -0.016   0.033   0.000   0.013  -0.028   0.000   0.000   0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1192886
  Edisp (eV):   -9.72584

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  113422.87498112493.76940************     0.00000    -0.00000   203.60339
  Hartree122551.55020122116.70953************    -0.00000    -0.00000   153.03115
  E(xc)   -2496.62571 -2499.44819 -2495.41826     0.00000    -0.00000     0.75850
  Local  ************************229173.31981     0.00000     0.00000  -347.38379
  n-local  -662.73514  -668.04947  -673.31639    -0.00000     0.00000    -2.50477
  augment   149.28774   162.38127   153.29811    -0.00000    -0.00000    -0.28427
  Kinetic 10146.91979 10333.86935 10160.49506     0.00000     0.00000    -4.65498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.63426   -11.69029    -8.21399     0.00000    -0.00000     0.40624
  -------------------------------------------------------------------------------------
  Total      -2.61741    -2.80598    -3.44032     0.00000     0.00000     2.97148
  in kB      -1.13816    -1.22016    -1.49600     0.00000     0.00000     1.29212
  external pressure =       -1.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.745E+02 -.232E-11 0.607E+03   -.749E+02 0.736E-13 -.611E+03   0.404E+00 0.000E+00 0.288E+01   -.413E-01 -.174E-13 0.300E+00
   -.682E+02 0.218E-11 0.558E+02   0.690E+02 -.405E-14 -.589E+02   -.675E+00 0.000E+00 0.214E+01   0.140E-01 -.179E-12 0.269E+00
   0.573E+02 -.655E+02 -.687E+01   -.577E+02 0.653E+02 0.397E+01   0.335E+00 0.236E+00 0.189E+01   0.104E-01 -.165E-01 0.312E+00
   0.573E+02 0.655E+02 -.687E+01   -.577E+02 -.653E+02 0.397E+01   0.335E+00 -.236E+00 0.189E+01   0.104E-01 0.165E-01 0.312E+00
   -.598E+02 0.198E-12 0.656E+02   0.603E+02 0.133E-13 -.687E+02   -.398E+00 0.000E+00 0.214E+01   0.283E-02 -.712E-13 0.264E+00
   0.713E+02 0.637E-12 0.609E+03   -.714E+02 -.391E-13 -.613E+03   0.178E+00 0.000E+00 0.309E+01   -.103E+00 -.472E-13 0.350E+00
   -.608E+02 -.753E+02 0.652E+03   0.612E+02 0.751E+02 -.656E+03   -.355E+00 0.235E+00 0.285E+01   -.110E-01 0.675E-01 0.319E+00
   -.608E+02 0.753E+02 0.652E+03   0.612E+02 -.751E+02 -.656E+03   -.355E+00 -.235E+00 0.285E+01   -.110E-01 -.675E-01 0.319E+00
   0.964E+00 -.195E+01 0.709E+02   -.831E+00 0.140E+01 -.732E+02   -.474E-01 0.167E+00 0.895E+00   -.520E-03 -.111E-02 0.650E-01
   0.964E+00 0.195E+01 0.709E+02   -.831E+00 -.140E+01 -.732E+02   -.474E-01 -.167E+00 0.895E+00   -.520E-03 0.111E-02 0.650E-01
   -.127E+02 -.766E+01 -.323E+03   0.123E+02 0.725E+01 0.319E+03   0.532E+00 0.211E-01 0.211E+01   -.175E-02 -.550E-02 0.315E-01
   -.127E+02 0.766E+01 -.323E+03   0.123E+02 -.725E+01 0.319E+03   0.532E+00 -.211E-01 0.211E+01   -.175E-02 0.550E-02 0.315E-01
   0.128E+02 0.498E-13 -.319E+03   -.132E+02 0.805E-14 0.316E+03   0.195E+00 0.000E+00 0.143E+01   -.104E-01 0.369E-13 0.435E-01
   0.201E+02 0.553E-12 -.318E+03   -.202E+02 0.161E-14 0.316E+03   -.996E-01 0.000E+00 0.148E+01   -.956E-02 -.837E-13 0.418E-01
   -.733E+01 0.974E+01 -.323E+03   0.656E+01 -.912E+01 0.320E+03   0.907E+00 -.341E+00 0.204E+01   0.262E-02 0.573E-02 0.310E-01
   -.733E+01 -.974E+01 -.323E+03   0.656E+01 0.912E+01 0.320E+03   0.907E+00 0.341E+00 0.204E+01   0.262E-02 -.573E-02 0.310E-01
   0.279E+01 0.320E+01 -.477E+03   -.308E+01 -.485E+01 0.474E+03   0.469E+00 0.141E+01 0.486E+01   -.567E-02 0.167E-01 0.194E+00
   0.279E+01 -.320E+01 -.477E+03   -.308E+01 0.485E+01 0.474E+03   0.469E+00 -.141E+01 0.486E+01   -.567E-02 -.167E-01 0.194E+00
   0.139E+02 -.431E+01 -.469E+03   -.134E+02 0.534E+01 0.463E+03   -.488E+00 -.756E+00 0.829E+01   -.374E-02 -.235E-01 0.186E+00
   0.139E+02 0.431E+01 -.469E+03   -.134E+02 -.534E+01 0.463E+03   -.488E+00 0.756E+00 0.829E+01   -.374E-02 0.235E-01 0.186E+00
   0.637E+01 -.637E+01 0.804E+03   -.689E+01 0.602E+01 -.808E+03   0.330E+00 0.539E+00 0.413E+01   -.221E-01 -.723E-01 0.954E-01
   0.637E+01 0.637E+01 0.804E+03   -.689E+01 -.602E+01 -.808E+03   0.330E+00 -.539E+00 0.413E+01   -.221E-01 0.723E-01 0.954E-01
   -.116E+02 0.558E+01 0.792E+03   0.112E+02 -.538E+01 -.794E+03   0.324E+00 -.886E-01 0.230E+01   0.481E-02 -.158E-01 0.272E+00
   -.116E+02 -.558E+01 0.792E+03   0.112E+02 0.538E+01 -.794E+03   0.324E+00 0.886E-01 0.230E+01   0.481E-02 0.158E-01 0.272E+00
   0.510E+02 -.115E-11 0.309E+02   -.511E+02 -.433E-15 -.318E+02   0.135E+00 0.000E+00 0.151E+01   -.152E-02 -.790E-13 0.229E+00
   -.642E+02 -.710E-12 -.336E+03   0.647E+02 -.489E-14 0.335E+03   -.537E+00 0.000E+00 0.101E+01   0.214E-02 -.128E-12 0.219E+00
   -.232E+02 -.750E+02 -.122E+03   0.237E+02 0.753E+02 0.121E+03   -.271E+00 -.296E+00 0.158E+01   -.131E-01 0.603E-02 0.234E+00
   -.232E+02 0.750E+02 -.122E+03   0.237E+02 -.753E+02 0.121E+03   -.271E+00 0.296E+00 0.158E+01   -.131E-01 -.603E-02 0.234E+00
   -.537E+02 -.677E-12 0.517E+03   0.538E+02 -.178E-13 -.519E+03   -.283E+00 0.000E+00 0.262E+01   0.709E-01 0.384E-14 0.235E+00
   0.604E+02 0.339E-12 0.852E+03   -.607E+02 -.932E-14 -.854E+03   0.428E+00 0.000E+00 0.260E+01   -.334E-01 0.323E-13 0.155E+00
   0.117E+02 -.777E+02 0.663E+03   -.121E+02 0.777E+02 -.665E+03   0.527E+00 -.184E+00 0.234E+01   0.515E-02 0.620E-01 0.202E+00
   0.117E+02 0.777E+02 0.663E+03   -.121E+02 -.777E+02 -.665E+03   0.527E+00 0.184E+00 0.234E+01   0.515E-02 -.620E-01 0.202E+00
   -.783E+02 -.192E+03 -.677E+03   0.949E+02 0.225E+03 0.686E+03   -.169E+02 -.336E+02 -.917E+01   0.617E-02 -.498E-02 0.178E+00
   -.783E+02 0.192E+03 -.677E+03   0.949E+02 -.225E+03 0.686E+03   -.169E+02 0.336E+02 -.917E+01   0.617E-02 0.498E-02 0.178E+00
   -.983E+02 0.197E+03 -.665E+03   0.117E+03 -.231E+03 0.674E+03   -.193E+02 0.346E+02 -.859E+01   -.504E-02 -.153E-02 0.174E+00
   -.983E+02 -.197E+03 -.665E+03   0.117E+03 0.231E+03 0.674E+03   -.193E+02 -.346E+02 -.859E+01   -.504E-02 0.153E-02 0.174E+00
   0.203E+03 0.150E+02 -.647E+03   -.244E+03 -.163E+02 0.655E+03   0.405E+02 0.128E+01 -.868E+01   0.613E-02 0.221E-01 0.200E+00
   0.203E+03 -.150E+02 -.647E+03   -.244E+03 0.163E+02 0.655E+03   0.405E+02 -.128E+01 -.868E+01   0.613E-02 -.221E-01 0.200E+00
   -.759E+02 -.175E+03 -.643E+03   0.905E+02 0.207E+03 0.651E+03   -.147E+02 -.320E+02 -.815E+01   -.237E-01 0.251E-01 0.213E+00
   -.759E+02 0.175E+03 -.643E+03   0.905E+02 -.207E+03 0.651E+03   -.147E+02 0.320E+02 -.815E+01   -.237E-01 -.251E-01 0.213E+00
   -.699E+02 0.166E+03 -.667E+03   0.845E+02 -.196E+03 0.678E+03   -.147E+02 0.306E+02 -.102E+02   -.160E-01 -.248E-01 0.197E+00
   -.699E+02 -.166E+03 -.667E+03   0.845E+02 0.196E+03 0.678E+03   -.147E+02 -.306E+02 -.102E+02   -.160E-01 0.248E-01 0.197E+00
   0.197E+03 -.148E+02 -.626E+03   -.235E+03 0.158E+02 0.633E+03   0.386E+02 -.946E+00 -.717E+01   -.510E-02 -.259E-01 0.192E+00
   0.197E+03 0.148E+02 -.626E+03   -.235E+03 -.158E+02 0.633E+03   0.386E+02 0.946E+00 -.717E+01   -.510E-02 0.259E-01 0.192E+00
   -.169E+02 -.484E+02 0.103E+03   0.183E+02 0.545E+02 -.152E+03   -.145E+01 -.597E+01 0.482E+02   0.239E-02 -.769E-05 0.212E+00
   -.169E+02 0.484E+02 0.103E+03   0.183E+02 -.545E+02 -.152E+03   -.145E+01 0.597E+01 0.482E+02   0.239E-02 0.769E-05 0.212E+00
   -.290E+02 0.169E+02 0.133E+03   0.342E+02 -.188E+02 -.188E+03   -.526E+01 0.188E+01 0.536E+02   0.133E-02 -.196E-01 0.203E+00
   -.290E+02 -.169E+02 0.133E+03   0.342E+02 0.188E+02 -.188E+03   -.526E+01 -.188E+01 0.536E+02   0.133E-02 0.196E-01 0.203E+00
   0.578E+02 0.432E-12 -.687E+03   -.285E+02 0.390E-13 0.701E+03   -.292E+02 0.000E+00 -.145E+02   0.187E-01 -.730E-13 0.232E+00
   0.721E+01 0.495E+02 0.276E+02   0.956E+00 -.177E+02 -.259E+02   -.847E+01 -.315E+02 -.190E+01   0.203E-03 -.235E-01 0.200E+00
   0.721E+01 -.495E+02 0.276E+02   0.956E+00 0.177E+02 -.259E+02   -.847E+01 0.315E+02 -.190E+01   0.203E-03 0.235E-01 0.200E+00
   -.111E+03 -.390E+02 -.780E+03   0.127E+03 0.336E+02 0.811E+03   -.161E+02 0.532E+01 -.312E+02   -.826E-02 0.135E-01 0.154E+00
   -.111E+03 0.390E+02 -.780E+03   0.127E+03 -.336E+02 0.811E+03   -.161E+02 -.532E+01 -.312E+02   -.826E-02 -.135E-01 0.154E+00
   -.712E+02 0.297E+02 -.794E+03   0.706E+02 -.193E+02 0.827E+03   0.483E+00 -.105E+02 -.332E+02   0.627E-02 -.105E-01 0.137E+00
   -.712E+02 -.297E+02 -.794E+03   0.706E+02 0.193E+02 0.827E+03   0.483E+00 0.105E+02 -.332E+02   0.627E-02 0.105E-01 0.137E+00
   0.250E+02 0.308E+02 -.823E+01   -.364E+02 -.925E+01 -.177E+02   0.114E+02 -.216E+02 0.256E+02   -.778E-02 -.135E-01 0.203E+00
   0.250E+02 -.308E+02 -.823E+01   -.364E+02 0.925E+01 -.177E+02   0.114E+02 0.216E+02 0.256E+02   -.778E-02 0.135E-01 0.203E+00
   -.252E+02 0.609E-12 0.701E+03   0.295E+01 -.647E-14 -.741E+03   0.225E+02 0.000E+00 0.394E+02   0.184E-01 -.589E-13 0.143E+00
   0.117E+03 -.220E+03 0.976E+03   -.143E+03 0.257E+03 -.996E+03   0.266E+02 -.371E+02 0.200E+02   -.757E-01 0.139E+00 0.280E-01
   0.117E+03 0.220E+03 0.976E+03   -.143E+03 -.257E+03 -.996E+03   0.266E+02 0.371E+02 0.200E+02   -.757E-01 -.139E+00 0.280E-01
   0.138E+03 0.228E+03 0.969E+03   -.166E+03 -.266E+03 -.988E+03   0.278E+02 0.378E+02 0.183E+02   0.188E-01 -.365E-01 0.236E-01
   0.138E+03 -.228E+03 0.969E+03   -.166E+03 0.266E+03 -.988E+03   0.278E+02 -.378E+02 0.183E+02   0.188E-01 0.365E-01 0.236E-01
   -.245E+03 0.847E+01 0.960E+03   0.290E+03 -.142E+02 -.977E+03   -.462E+02 0.587E+01 0.177E+02   -.169E-01 0.238E-01 0.294E-01
   -.245E+03 -.847E+01 0.960E+03   0.290E+03 0.142E+02 -.977E+03   -.462E+02 -.587E+01 0.177E+02   -.169E-01 -.238E-01 0.294E-01
   0.124E+03 -.232E+03 0.962E+03   -.142E+03 0.275E+03 -.981E+03   0.177E+02 -.424E+02 0.190E+02   -.195E-01 0.144E-02 0.370E-01
   0.124E+03 0.232E+03 0.962E+03   -.142E+03 -.275E+03 -.981E+03   0.177E+02 0.424E+02 0.190E+02   -.195E-01 -.144E-02 0.370E-01
   0.104E+03 0.226E+03 0.975E+03   -.121E+03 -.267E+03 -.996E+03   0.170E+02 0.417E+02 0.208E+02   -.856E-01 -.805E-01 0.323E-01
   0.104E+03 -.226E+03 0.975E+03   -.121E+03 0.267E+03 -.996E+03   0.170E+02 -.417E+02 0.208E+02   -.856E-01 0.805E-01 0.323E-01
   -.253E+03 -.968E+01 0.938E+03   0.297E+03 0.159E+02 -.955E+03   -.449E+02 -.631E+01 0.172E+02   0.164E+00 0.324E-01 0.551E-01
   -.253E+03 0.968E+01 0.938E+03   0.297E+03 -.159E+02 -.955E+03   -.449E+02 0.631E+01 0.172E+02   0.164E+00 -.324E-01 0.551E-01
   0.201E+02 -.521E+02 0.330E+03   -.204E+02 0.585E+02 -.296E+03   0.349E+00 -.647E+01 -.345E+02   -.766E-02 -.262E-02 0.204E+00
   0.201E+02 0.521E+02 0.330E+03   -.204E+02 -.585E+02 -.296E+03   0.349E+00 0.647E+01 -.345E+02   -.766E-02 0.262E-02 0.204E+00
   0.262E+02 0.212E+02 0.298E+03   -.300E+02 -.225E+02 -.258E+03   0.372E+01 0.127E+01 -.404E+02   -.166E-01 0.762E-02 0.338E+00
   0.262E+02 -.212E+02 0.298E+03   -.300E+02 0.225E+02 -.258E+03   0.372E+01 -.127E+01 -.404E+02   -.166E-01 -.762E-02 0.338E+00
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 -----------------------------------------------------------------------------------------------
   -.273E+02 0.535E-10 -.350E+03   0.128E-12 -.563E-13 0.547E-12   0.273E+02 0.000E+00 0.335E+03   -.762E-02 0.549E-12 0.151E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.36200      8.02780      3.07241        -0.028417      0.000000     -0.719192
      4.70349      8.02780      5.33407         0.089717      0.000000     -0.769686
      5.58957     12.96500      5.24895         0.005568      0.051789     -0.722921
      5.58957      3.09060      5.24895         0.005568     -0.051789     -0.722921
      0.03861      0.00000      5.26598         0.039704      0.000000     -0.726254
      3.69913      0.00000      3.00336         0.004860      0.000000     -0.665069
      2.81239      4.93805      3.09067        -0.037317      0.079617     -0.669209
      2.81239     11.11755      3.09067        -0.037317     -0.079617     -0.669209
      9.00196     12.03822      4.15984         0.085814     -0.383369     -1.304139
      9.00196      4.01738      4.15984         0.085814      0.383369     -1.304139
      1.24002     12.03808      9.06694         0.081263     -0.411537     -1.530563
      1.24002      4.01752      9.06694         0.081263      0.411537     -1.530563
      8.39653      0.00000      9.10722        -0.178349      0.000000     -0.909017
      3.59712      8.02780      9.10609        -0.182943      0.000000     -1.006885
      5.96554     12.04787      9.13162         0.153729      0.251305     -1.512387
      5.96554      4.00773      9.13162         0.153729     -0.251305     -1.512387
      8.45438     13.30915      7.18750         0.158294     -0.234211      1.765702
      8.45438      2.74645      7.18750         0.158294      0.234211      1.765702
      3.71196     10.77140      7.15957         0.031318      0.249116      2.142079
      3.71196      5.28420      7.15957         0.031318     -0.249116      2.142079
      9.53800      5.28943      1.12530        -0.218734      0.102173      0.300287
      9.53800     10.76617      1.12530        -0.218734     -0.102173      0.300287
      4.68587      2.73878      1.14707        -0.120058      0.092190      0.507321
      4.68587     13.31682      1.14707        -0.120058     -0.092190      0.507321
      1.47547      8.02780      5.01776        -0.052757      0.000000      0.844929
      7.68651      8.02780      6.32388        -0.046512      0.000000      0.669575
      2.76341     14.26829      5.52185         0.108647     -0.039978      0.878208
      2.76341      1.78731      5.52185         0.108647      0.039978      0.878208
      6.92286      0.00000      3.36613        -0.129144      0.000000      0.759867
      0.71520      0.00000      2.05603         0.014210      0.000000      0.618076
      5.64278      6.23945      2.85908         0.222461     -0.147365      0.545952
      5.64278      9.81615      2.85908         0.222461      0.147365      0.545952
      4.53611     11.89311      7.75534        -0.291995     -0.399259      0.198406
      4.53611      4.16249      7.75534        -0.291995      0.399259      0.198406
      9.30296     12.19226      7.73050        -0.272456      0.394909      0.269731
      9.30296      3.86334      7.73050        -0.272456     -0.394909      0.269731
      7.05685     13.12314      7.67749         0.274506     -0.022641      0.240082
      7.05685      2.93246      7.67749         0.274506      0.022641      0.240082
      9.00026     14.62540      7.73644        -0.056512     -0.162085      0.354884
      9.00026      1.43020      7.73644        -0.056512      0.162085      0.354884
      4.23271      9.46965      7.77673        -0.068027      0.233562      0.301675
      4.23271      6.58595      7.77673        -0.068027     -0.233562      0.301675
      2.28790     10.97832      7.60646         0.335922      0.034993      0.301495
      2.28790      5.07728      7.60646         0.335922     -0.034993      0.301495
      8.52304     13.37943      5.75321        -0.065260      0.091638     -0.913455
      8.52304      2.67617      5.75321        -0.065260     -0.091638     -0.913455
      3.85734     10.72227      5.74717        -0.011529     -0.011383     -1.265712
      3.85734      5.33333      5.74717        -0.011529      0.011383     -1.265712
      1.74019      8.02780      8.22966         0.227450      0.000000     -0.369172
      7.52598     10.77955      4.91587        -0.279956      0.333621      0.067323
      7.52598      5.27605      4.91587        -0.279956     -0.333621      0.067323
      1.96751     13.86575      8.45076         0.055961     -0.025045      0.143722
      1.96751      2.18985      8.45076         0.055961      0.025045      0.143722
      6.83451     10.24592      8.57423        -0.130493     -0.075432      0.203592
      6.83451      5.80968      8.57423        -0.130493      0.075432      0.203592
      0.82129     11.02265      5.23637        -0.094021     -0.098698     -0.028376
      0.82129      5.03295      5.23637        -0.094021      0.098698     -0.028376
      2.88528      8.02780      2.35034         0.241455      0.000000     -0.435480
      3.87302      3.85841      0.62119         0.027128      0.035993     -0.027687
      3.87302     12.19719      0.62119         0.027128     -0.035993     -0.027687
      8.70665      4.16995      0.64341         0.074317      0.062940     -0.032517
      8.70665     11.88565      0.64341         0.074317     -0.062940     -0.032517
      1.34149      5.09953      0.69544        -0.226705      0.130418      0.139635
      1.34149     10.95607      0.69544        -0.226705     -0.130418      0.139635
      9.00888      6.58299      0.63721         0.060398     -0.125692     -0.104721
      9.00888      9.47261      0.63721         0.060398      0.125692     -0.104721
      4.17672      1.45914      0.60253         0.086101     -0.025891     -0.079317
      4.17672     14.59646      0.60253         0.086101      0.025891     -0.079317
      6.10599      2.94501      0.77069         0.027314     -0.101203      0.166305
      6.10599     13.11059      0.77069         0.027314      0.101203      0.166305
      9.47930      5.34877      2.65254         0.105316     -0.056717      0.272945
      9.47930     10.70683      2.65254         0.105316      0.056717      0.272945
      4.54037      2.69321      2.65370         0.016269      0.030796      0.029596
      4.54037     13.36239      2.65370         0.016269     -0.030796      0.029596
      5.45836      8.02780     10.03971         0.099014      0.000000     -0.211141
      6.51010      0.00000      8.42881         0.194718      0.000000     -0.304757
      0.69949      0.00000      9.85549         0.099931      0.000000     -0.501881
      0.88351      2.75239      3.47126        -0.381423     -0.210025      0.040413
      0.88351     13.30321      3.47126        -0.381423      0.210025      0.040413
      5.22547     13.86249      9.82149         0.568118     -0.207963      0.078829
      5.22547      2.19311      9.82149         0.568118      0.207963      0.078829
      0.36759     10.24777      9.68035         0.339531      0.133712      0.289438
      0.36759      5.80783      9.68035         0.339531     -0.133712      0.289438
      7.58253      2.99243      3.14202        -0.244567      0.066623     -0.054195
      7.58253     13.06317      3.14202        -0.244567     -0.066623     -0.054195
      5.50827      0.00000      6.02852         0.245663      0.000000      0.132894
      1.65851      8.02780      7.22374         0.004064      0.000000      0.032921
      0.83495      8.02780      8.57315        -0.191289      0.000000     -0.009102
      6.84746     10.47834      4.19891        -0.029590     -0.020451     -0.198368
      6.84746      5.57726      4.19891        -0.029590      0.020451     -0.198368
      7.68379      9.97094      5.44521         0.143898     -0.203137      0.039242
      7.68379      6.08466      5.44521         0.143898      0.203137      0.039242
      2.48393     13.83587      7.57545        -0.135652      0.044105     -0.023963
      2.48393      2.21973      7.57545        -0.135652     -0.044105     -0.023963
      1.11917     14.30976      8.17868         0.005389     -0.094657     -0.137993
      1.11917      1.74584      8.17868         0.005389      0.094657     -0.137993
      7.61322     10.21355      7.97505        -0.081573      0.006288     -0.028144
      7.61322      5.84205      7.97505        -0.081573     -0.006288     -0.028144
      6.11802      9.72219      8.11791         0.138130      0.175441     -0.002271
      6.11802      6.33341      8.11791         0.138130     -0.175441     -0.002271
      0.91369     10.03818      5.14225        -0.041962      0.057861     -0.129834
      0.91369      6.01742      5.14225        -0.041962     -0.057861     -0.129834
      1.20085     11.22356      6.10899         0.069317      0.047880      0.182145
      1.20085      4.83204      6.10899         0.069317     -0.047880      0.182145
      2.50121      8.02780      3.24489         0.206770      0.000000      0.139648
      3.87010      8.02780      2.41540        -0.378990      0.000000      0.032184
      5.53999      8.02780     11.00281        -0.008865      0.000000      0.435416
      6.37067      8.02780      9.66577        -0.311179      0.000000     -0.024109
      6.21575      0.00000      7.44109        -0.106648      0.000000     -0.192178
      0.97297      0.00000     10.77435         0.084833      0.000000      0.798745
      5.68059      0.00000      8.92239        -0.265664      0.000000      0.175570
      1.52654      0.00000      9.31750        -0.192930      0.000000      0.135318
      1.54176      2.45639      4.14402         0.124061     -0.032195     -0.039769
      1.54176     13.59921      4.14402         0.124061      0.032195     -0.039769
      0.71736      1.93559      2.90441         0.055800      0.123753     -0.134710
      0.71736     14.12001      2.90441         0.055800     -0.123753     -0.134710
      4.72281     13.83474     10.65276        -0.299635     -0.036223      0.392595
      4.72281      2.22086     10.65276        -0.299635      0.036223      0.392595
      6.08601     14.31507     10.06424        -0.106311      0.156548      0.022138
      6.08601      1.74053     10.06424        -0.106311     -0.156548      0.022138
      9.18859     10.21528     10.26981        -0.083671      0.073037      0.118624
      9.18859      5.84032     10.26981        -0.083671     -0.073037      0.118624
      1.08550      9.71801     10.12682        -0.083803     -0.120337      0.011489
      1.08550      6.33759     10.12682        -0.083803      0.120337      0.011489
      7.48793      2.01115      3.21343         0.010664     -0.103428     -0.137261
      7.48793     14.04445      3.21343         0.010664      0.103428     -0.137261
      7.19823      3.19854      2.23922         0.159985      0.019950      0.127837
      7.19823     12.85706      2.23922         0.159985     -0.019950      0.127837
      5.91598      0.00000      5.09459         0.190817      0.000000     -0.032865
      4.53002      0.00000      5.94511         0.002548      0.000000     -0.006703
 -----------------------------------------------------------------------------------
    total drift:                                0.006017      0.000000      0.003126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -655.3157423703 eV

  energy  without entropy=     -655.2059304850  energy(sigma->0) =     -655.26083643
 
 d Force = 0.4901103E+01[ 0.364E-01, 0.977E+01]  d Energy = 0.4657482E+01 0.244E+00
 d Force =-0.2172477E+03[-0.232E+03,-0.202E+03]  d Ewald  =-0.2178617E+03 0.614E+00


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5068754E+00  (-0.2794448E+02)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6014576 magnetization 

  free energy =  -0.646097027185E+03  energy without entropy=  -0.645999544291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2746577E+01  (-0.3820055E+01)
 number of electron     559.9999917 magnetization 
 augmentation part       33.5055740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4564
  0.4564

  free energy =  -0.648843604677E+03  energy without entropy=  -0.648813692689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.8839016E+00  (-0.5273863E+01)
 number of electron     559.9999911 magnetization 
 augmentation part       35.1199884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6302
  1.0375  0.2229

  free energy =  -0.647959703055E+03  energy without entropy=  -0.647915896754E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9733305E+00  (-0.1263232E+01)
 number of electron     559.9999899 magnetization 
 augmentation part       34.1521098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5436
  1.1533  0.2387  0.2387

  free energy =  -0.646986372560E+03  energy without entropy=  -0.646902693329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.6794594E-01  (-0.8368406E+00)
 number of electron     559.9999917 magnetization 
 augmentation part       34.3153166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4623
  1.1892  0.3124  0.2180  0.1296

  free energy =  -0.647054318503E+03  energy without entropy=  -0.647016291872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1288767E+00  (-0.5450798E+00)
 number of electron     559.9999911 magnetization 
 augmentation part       34.3513058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5620
  1.4506  0.8551  0.2121  0.2121  0.0804

  free energy =  -0.646925441823E+03  energy without entropy=  -0.646866990510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1977749E+00  (-0.1694190E+00)
 number of electron     559.9999914 magnetization 
 augmentation part       34.3872602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5821
  1.6321  0.8900  0.4573  0.2176  0.2176  0.0782

  free energy =  -0.646727666944E+03  energy without entropy=  -0.646648930032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2096772E-01  (-0.3199443E-01)
 number of electron     559.9999912 magnetization 
 augmentation part       34.3255402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6463
  1.9331  0.8721  0.8721  0.3444  0.2120  0.2120  0.0782

  free energy =  -0.646706699226E+03  energy without entropy=  -0.646623472756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1316891E-01  (-0.4311392E-01)
 number of electron     559.9999913 magnetization 
 augmentation part       34.1971989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5912
  1.9479  0.8940  0.8940  0.3814  0.2128  0.2128  0.0784  0.1086

  free energy =  -0.646719868137E+03  energy without entropy=  -0.646611011568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2926387E-01  (-0.1739369E-01)
 number of electron     559.9999912 magnetization 
 augmentation part       34.3195942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6353
  2.0223  0.9959  0.9959  0.6966  0.3669  0.2139  0.2139  0.0783  0.1339

  free energy =  -0.646690604268E+03  energy without entropy=  -0.646590079788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4009330E-02  (-0.7397711E-02)
 number of electron     559.9999911 magnetization 
 augmentation part       34.2900151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6590
  2.0680  1.1941  1.1941  0.9139  0.3675  0.2146  0.2146  0.2176  0.0783  0.1275

  free energy =  -0.646694613598E+03  energy without entropy=  -0.646583586297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3578517E-02  (-0.1033665E-01)
 number of electron     559.9999912 magnetization 
 augmentation part       34.3497981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6802
  2.3155  1.2631  1.2631  0.7076  0.7076  0.3811  0.2138  0.2138  0.2126  0.0783
  0.1252

  free energy =  -0.646691035081E+03  energy without entropy=  -0.646597754798E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2667894E-02  (-0.2146712E-02)
 number of electron     559.9999911 magnetization 
 augmentation part       34.3299395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7011
  2.4061  1.3243  1.3243  0.7906  0.7906  0.5389  0.3930  0.2137  0.2137  0.2147
  0.0783  0.1254

  free energy =  -0.646688367187E+03  energy without entropy=  -0.646586851634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1470397E-03  (-0.1090521E-03)
 number of electron     559.9999911 magnetization 
 augmentation part       34.3299395 magnetization 

  free energy =  -0.646688514227E+03  energy without entropy=  -0.646586210023E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.8007       2 -38.9261       3 -38.9033       4 -38.9033       5 -39.3289
       6 -37.6292       7 -37.5559       8 -37.5559       9 -41.9488      10 -41.9488
      11 -45.7583      12 -45.7583      13 -45.2500      14 -45.2435      15 -45.7858
      16 -45.7858      17-100.5389      18-100.5389      19-100.3308      20-100.3308
      21 -96.5402      22 -96.5402      23 -96.5000      24 -96.5000      25 -97.5071
      26 -97.6117      27 -97.4201      28 -97.4201      29 -96.5781      30 -95.2586
      31 -95.5877      32 -95.5877      33 -80.1135      34 -80.1135      35 -80.2512
      36 -80.2512      37 -80.2792      38 -80.2792      39 -80.2193      40 -80.2193
      41 -80.1201      42 -80.1201      43 -80.2962      44 -80.2962      45 -79.6715
      46 -79.6715      47 -79.1507      48 -79.1507      49 -80.5629      50 -78.1793
      51 -78.1793      52 -80.5984      53 -80.5984      54 -81.3304      55 -81.3304
      56 -78.9060      57 -78.9060      58 -76.7273      59 -76.6416      60 -76.6416
      61 -76.5805      62 -76.5805      63 -76.6279      64 -76.6279      65 -76.6567
      66 -76.6567      67 -76.6659      68 -76.6659      69 -76.6890      70 -76.6890
      71 -76.3314      72 -76.3314      73 -76.2605      74 -76.2605      75 -81.7972
      76 -80.4394      77 -81.8506      78 -77.9765      79 -77.9765      80 -81.8715
      81 -81.8715      82 -81.8171      83 -81.8171      84 -77.7322      85 -77.7322
      86 -79.1692      87 -43.0849      88 -44.4096      89 -40.3111      90 -40.3111
      91 -42.0764      92 -42.0764      93 -42.9722      94 -42.9722      95 -43.9291
      96 -43.9291      97 -44.5992      98 -44.5992      99 -44.3400     100 -44.3400
     101 -42.2778     102 -42.2778     103 -42.9002     104 -42.9002     105 -41.1105
     106 -40.6246     107 -45.5380     108 -45.3656     109 -42.4226     110 -45.7696
     111 -44.5280     112 -45.4528     113 -41.7895     114 -41.7895     115 -40.7415
     116 -40.7415     117 -45.5933     118 -45.5933     119 -44.8260     120 -44.8260
     121 -45.3612     122 -45.3612     123 -44.7219     124 -44.7219     125 -41.2135
     126 -41.2135     127 -40.4910     128 -40.4910     129 -41.5627     130 -42.6870
 
 
 
 E-fermi :  -2.5447     XC(G=0):  -4.2167     alpha+bet : -3.1975

 Fermi energy:        -2.5446556865

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0485      2.00000
      2     -31.6627      2.00000
      3     -31.6324      2.00000
      4     -31.6323      2.00000
      5     -30.5149      2.00000
      6     -30.3617      2.00000
      7     -30.2845      2.00000
      8     -30.2844      2.00000
      9     -28.8205      2.00000
     10     -28.8146      2.00000
     11     -28.5835      2.00000
     12     -28.5778      2.00000
     13     -26.5495      2.00000
     14     -26.4185      2.00000
     15     -26.4036      2.00000
     16     -26.4027      2.00000
     17     -26.2550      2.00000
     18     -26.2448      2.00000
     19     -25.8001      2.00000
     20     -25.7896      2.00000
     21     -25.1635      2.00000
     22     -25.1604      2.00000
     23     -25.1260      2.00000
     24     -25.1215      2.00000
     25     -25.0790      2.00000
     26     -25.0743      2.00000
     27     -25.0168      2.00000
     28     -24.9240      2.00000
     29     -24.8360      2.00000
     30     -24.8257      2.00000
     31     -24.7804      2.00000
     32     -24.7771      2.00000
     33     -24.7025      2.00000
     34     -24.6884      2.00000
     35     -24.5001      2.00000
     36     -24.4618      2.00000
     37     -24.4047      2.00000
     38     -24.3595      2.00000
     39     -23.9626      2.00000
     40     -23.9512      2.00000
     41     -23.6217      2.00000
     42     -23.6178      2.00000
     43     -23.4441      2.00000
     44     -22.6154      2.00000
     45     -22.6109      2.00000
     46     -22.5874      2.00000
     47     -22.5840      2.00000
     48     -22.2585      2.00000
     49     -22.2544      2.00000
     50     -21.5737      2.00000
     51     -21.2255      2.00000
     52     -21.1962      2.00000
     53     -21.1845      2.00000
     54     -21.1593      2.00000
     55     -20.9933      2.00000
     56     -20.9903      2.00000
     57     -20.9035      2.00000
     58     -20.9033      2.00000
     59     -20.4854      2.00000
     60     -20.4838      2.00000
     61     -20.4388      2.00000
     62     -20.4361      2.00000
     63     -17.1713      2.00000
     64     -17.1096      2.00000
     65     -17.0998      2.00000
     66     -16.9855      2.00000
     67     -16.2177      2.00000
     68     -15.6165      2.00000
     69     -15.5967      2.00000
     70     -15.4929      2.00000
     71     -15.4643      2.00000
     72     -15.3637      2.00000
     73     -15.2426      2.00000
     74     -15.2228      2.00000
     75     -15.2121      2.00000
     76     -15.1962      2.00000
     77     -15.1890      2.00000
     78     -15.1226      2.00000
     79     -15.1148      2.00000
     80     -15.0457      2.00000
     81     -15.0003      2.00000
     82     -14.9543      2.00000
     83     -14.8583      2.00000
     84     -14.7734      2.00000
     85     -14.7509      2.00000
     86     -14.5618      2.00000
     87     -14.5077      2.00000
     88     -14.3646      2.00000
     89     -14.2125      2.00000
     90     -14.1631      2.00000
     91     -14.1121      2.00000
     92     -14.0568      2.00000
     93     -14.0311      2.00000
     94     -13.9937      2.00000
     95     -13.9893      2.00000
     96     -13.8986      2.00000
     97     -13.8548      2.00000
     98     -13.8297      2.00000
     99     -13.8267      2.00000
    100     -13.8176      2.00000
    101     -13.8069      2.00000
    102     -13.8028      2.00000
    103     -13.7589      2.00000
    104     -13.7588      2.00000
    105     -13.4441      2.00000
    106     -13.3931      2.00000
    107     -12.8804      2.00000
    108     -12.8343      2.00000
    109     -12.7843      2.00000
    110     -12.7575      2.00000
    111     -12.6983      2.00000
    112     -12.5423      2.00000
    113     -12.5221      2.00000
    114     -12.3637      2.00000
    115     -12.3104      2.00000
    116     -12.0775      2.00000
    117     -12.0602      2.00000
    118     -12.0541      2.00000
    119     -11.7641      2.00000
    120     -11.7586      2.00000
    121     -11.6015      2.00000
    122     -11.5735      2.00000
    123     -11.3359      2.00000
    124     -11.3113      2.00000
    125     -11.2127      2.00000
    126     -11.1051      2.00000
    127     -11.1034      2.00000
    128     -11.0262      2.00000
    129     -11.0088      2.00000
    130     -10.9329      2.00000
    131     -10.9192      2.00000
    132     -10.9162      2.00000
    133     -10.8917      2.00000
    134     -10.8785      2.00000
    135     -10.5740      2.00000
    136     -10.5496      2.00000
    137     -10.5160      2.00000
    138     -10.4510      2.00000
    139     -10.4258      2.00000
    140     -10.3353      2.00000
    141     -10.3083      2.00000
    142     -10.2771      2.00000
    143     -10.2447      2.00000
    144     -10.2363      2.00000
    145     -10.2111      2.00000
    146      -9.8851      2.00000
    147      -9.7748      2.00000
    148      -9.5812      2.00000
    149      -9.4082      2.00000
    150      -9.3922      2.00000
    151      -9.2286      2.00000
    152      -9.1719      2.00000
    153      -9.1498      2.00000
    154      -9.1071      2.00000
    155      -8.9916      2.00000
    156      -8.9765      2.00000
    157      -8.9349      2.00000
    158      -8.8945      2.00000
    159      -8.8705      2.00000
    160      -8.8513      2.00000
    161      -8.7840      2.00000
    162      -8.7404      2.00000
    163      -8.7360      2.00000
    164      -8.7129      2.00000
    165      -8.6858      2.00000
    166      -8.5861      2.00000
    167      -8.5367      2.00000
    168      -8.4711      2.00000
    169      -8.4585      2.00000
    170      -8.4220      2.00000
    171      -8.4045      2.00000
    172      -8.3720      2.00000
    173      -8.3171      2.00000
    174      -8.2624      2.00000
    175      -8.2464      2.00000
    176      -8.1973      2.00000
    177      -8.1442      2.00000
    178      -8.1147      2.00000
    179      -8.0865      2.00000
    180      -8.0126      2.00000
    181      -7.9812      2.00000
    182      -7.9711      2.00000
    183      -7.8962      2.00000
    184      -7.8810      2.00000
    185      -7.8555      2.00000
    186      -7.8499      2.00000
    187      -7.8224      2.00000
    188      -7.7744      2.00000
    189      -7.7490      2.00000
    190      -7.6630      2.00000
    191      -7.6179      2.00000
    192      -7.5890      2.00000
    193      -7.5767      2.00000
    194      -7.5127      2.00000
    195      -7.5041      2.00000
    196      -7.5018      2.00000
    197      -7.4528      2.00000
    198      -7.3656      2.00000
    199      -7.3472      2.00000
    200      -7.2471      2.00000
    201      -7.1592      2.00000
    202      -6.9038      2.00000
    203      -6.7867      2.00000
    204      -6.7554      2.00000
    205      -6.6341      2.00000
    206      -6.5128      2.00000
    207      -6.5061      2.00000
    208      -6.4966      2.00000
    209      -6.3886      2.00000
    210      -6.2986      2.00000
    211      -6.2415      2.00000
    212      -6.1932      2.00000
    213      -6.1890      2.00000
    214      -6.0819      2.00000
    215      -6.0227      2.00000
    216      -5.9110      2.00000
    217      -5.7926      2.00000
    218      -5.5478      2.00000
    219      -5.5196      2.00000
    220      -5.4883      2.00000
    221      -5.4785      2.00000
    222      -5.4279      2.00000
    223      -5.4007      2.00000
    224      -5.3618      2.00000
    225      -5.3430      2.00000
    226      -5.3090      2.00000
    227      -5.2884      2.00000
    228      -5.2341      2.00000
    229      -5.2145      2.00000
    230      -5.1034      2.00000
    231      -5.0768      2.00000
    232      -5.0710      2.00000
    233      -4.9730      2.00000
    234      -4.9639      2.00000
    235      -4.9377      2.00000
    236      -4.9220      2.00000
    237      -4.8742      2.00000
    238      -4.8736      2.00000
    239      -4.8315      2.00000
    240      -4.7531      2.00000
    241      -4.7182      2.00000
    242      -4.6864      2.00000
    243      -4.6675      2.00000
    244      -4.6633      2.00000
    245      -4.6448      2.00000
    246      -4.6182      2.00000
    247      -4.5278      2.00000
    248      -4.4732      2.00000
    249      -4.4660      2.00000
    250      -4.4432      2.00000
    251      -4.4019      2.00000
    252      -4.3817      2.00000
    253      -4.3604      2.00000
    254      -4.3243      2.00000
    255      -4.2613      2.00000
    256      -4.2186      2.00000
    257      -4.1757      2.00000
    258      -4.1374      2.00000
    259      -3.8376      2.00000
    260      -3.6482      2.00000
    261      -3.5125      2.00000
    262      -3.2940      2.00000
    263      -3.2871      2.00000
    264      -3.1848      2.00000
    265      -3.1500      2.00000
    266      -3.0812      2.00000
    267      -2.9503      2.00000
    268      -2.8530      2.00000
    269      -2.8077      2.00000
    270      -2.7674      2.00000
    271      -2.7541      2.00000
    272      -2.7293      2.00000
    273      -2.7115      2.00000
    274      -2.7008      1.99999
    275      -2.6702      1.99961
    276      -2.6381      1.99178
    277      -2.6099      1.93492
    278      -2.6046      1.91001
    279      -2.5722      1.56413
    280      -2.5373      0.83611
    281      -2.5196      0.47844
    282      -2.5141      0.38771
    283      -2.4678      0.02975
    284      -1.5239      0.00000
    285      -1.4308      0.00000
    286      -1.3561      0.00000
    287      -1.0600      0.00000
    288      -0.7761      0.00000
    289      -0.5332      0.00000
    290      -0.5124      0.00000
    291      -0.3492      0.00000
    292      -0.1141      0.00000
    293       0.0607      0.00000
    294       0.4114      0.00000
    295       0.5080      0.00000
    296       0.5296      0.00000
    297       0.6266      0.00000
    298       1.0578      0.00000
    299       1.1240      0.00000
    300       1.3014      0.00000
    301       1.5321      0.00000
    302       1.5542      0.00000
    303       1.5907      0.00000
    304       1.6906      0.00000
    305       1.7061      0.00000
    306       1.7830      0.00000
    307       1.8425      0.00000
    308       1.8803      0.00000
    309       2.0003      0.00000
    310       2.1167      0.00000
    311       2.1760      0.00000
    312       2.1764      0.00000
    313       2.2234      0.00000
    314       2.2685      0.00000
    315       2.3140      0.00000
    316       2.3929      0.00000
    317       2.4550      0.00000
    318       2.5338      0.00000
    319       2.5756      0.00000
    320       2.6101      0.00000
    321       2.6763      0.00000
    322       2.7211      0.00000
    323       2.7550      0.00000
    324       2.8061      0.00000
    325       2.8527      0.00000
    326       2.8618      0.00000
    327       2.9015      0.00000
    328       2.9109      0.00000
    329       2.9622      0.00000
    330       2.9977      0.00000
    331       3.0039      0.00000
    332       3.0790      0.00000
    333       3.1101      0.00000
    334       3.1200      0.00000
    335       3.1532      0.00000
    336       3.2661      0.00000
    337       3.3512      0.00000
    338       3.3723      0.00000
    339       3.4212      0.00000
    340       3.4444      0.00000
    341       3.4476      0.00000
    342       3.5011      0.00000
    343       3.5219      0.00000
    344       3.5785      0.00000
    345       3.6253      0.00000
    346       3.6503      0.00000
    347       3.6606      0.00000
    348       3.6895      0.00000
    349       3.7116      0.00000
    350       3.8193      0.00000
    351       3.8236      0.00000
    352       3.8328      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0485      2.00000
      2     -31.6627      2.00000
      3     -31.6324      2.00000
      4     -31.6323      2.00000
      5     -30.5149      2.00000
      6     -30.3617      2.00000
      7     -30.2845      2.00000
      8     -30.2844      2.00000
      9     -28.8202      2.00000
     10     -28.8142      2.00000
     11     -28.5840      2.00000
     12     -28.5782      2.00000
     13     -26.5495      2.00000
     14     -26.4185      2.00000
     15     -26.4036      2.00000
     16     -26.4027      2.00000
     17     -26.2554      2.00000
     18     -26.2452      2.00000
     19     -25.7994      2.00000
     20     -25.7888      2.00000
     21     -25.1628      2.00000
     22     -25.1598      2.00000
     23     -25.1267      2.00000
     24     -25.1222      2.00000
     25     -25.0771      2.00000
     26     -25.0727      2.00000
     27     -25.0167      2.00000
     28     -24.9235      2.00000
     29     -24.8159      2.00000
     30     -24.8115      2.00000
     31     -24.8048      2.00000
     32     -24.8009      2.00000
     33     -24.6973      2.00000
     34     -24.6821      2.00000
     35     -24.5021      2.00000
     36     -24.4626      2.00000
     37     -24.4045      2.00000
     38     -24.3599      2.00000
     39     -23.9626      2.00000
     40     -23.9511      2.00000
     41     -23.6215      2.00000
     42     -23.6176      2.00000
     43     -23.4441      2.00000
     44     -22.6156      2.00000
     45     -22.6111      2.00000
     46     -22.5872      2.00000
     47     -22.5839      2.00000
     48     -22.2582      2.00000
     49     -22.2542      2.00000
     50     -21.5737      2.00000
     51     -21.2251      2.00000
     52     -21.1959      2.00000
     53     -21.1859      2.00000
     54     -21.1608      2.00000
     55     -20.9859      2.00000
     56     -20.9828      2.00000
     57     -20.9106      2.00000
     58     -20.9103      2.00000
     59     -20.4850      2.00000
     60     -20.4835      2.00000
     61     -20.4386      2.00000
     62     -20.4359      2.00000
     63     -17.1959      2.00000
     64     -17.1070      2.00000
     65     -17.0738      2.00000
     66     -16.9853      2.00000
     67     -16.2212      2.00000
     68     -15.6161      2.00000
     69     -15.5953      2.00000
     70     -15.4913      2.00000
     71     -15.4642      2.00000
     72     -15.3630      2.00000
     73     -15.2418      2.00000
     74     -15.2178      2.00000
     75     -15.2049      2.00000
     76     -15.1920      2.00000
     77     -15.1818      2.00000
     78     -15.1231      2.00000
     79     -15.1142      2.00000
     80     -15.0267      2.00000
     81     -15.0007      2.00000
     82     -14.9459      2.00000
     83     -14.8047      2.00000
     84     -14.7670      2.00000
     85     -14.7512      2.00000
     86     -14.6713      2.00000
     87     -14.5166      2.00000
     88     -14.3785      2.00000
     89     -14.2141      2.00000
     90     -14.1666      2.00000
     91     -14.1217      2.00000
     92     -14.0846      2.00000
     93     -14.0314      2.00000
     94     -13.9936      2.00000
     95     -13.9916      2.00000
     96     -13.8987      2.00000
     97     -13.8548      2.00000
     98     -13.8334      2.00000
     99     -13.8270      2.00000
    100     -13.8188      2.00000
    101     -13.8084      2.00000
    102     -13.8039      2.00000
    103     -13.7590      2.00000
    104     -13.7580      2.00000
    105     -13.4357      2.00000
    106     -13.3995      2.00000
    107     -12.8822      2.00000
    108     -12.8001      2.00000
    109     -12.7452      2.00000
    110     -12.7334      2.00000
    111     -12.7002      2.00000
    112     -12.5273      2.00000
    113     -12.4548      2.00000
    114     -12.3860      2.00000
    115     -12.2868      2.00000
    116     -12.1935      2.00000
    117     -12.1005      2.00000
    118     -12.0274      2.00000
    119     -11.7406      2.00000
    120     -11.7211      2.00000
    121     -11.6258      2.00000
    122     -11.6086      2.00000
    123     -11.3290      2.00000
    124     -11.3128      2.00000
    125     -11.2087      2.00000
    126     -11.1027      2.00000
    127     -11.0935      2.00000
    128     -11.0205      2.00000
    129     -10.9986      2.00000
    130     -10.9496      2.00000
    131     -10.9353      2.00000
    132     -10.9134      2.00000
    133     -10.8911      2.00000
    134     -10.8688      2.00000
    135     -10.5387      2.00000
    136     -10.5224      2.00000
    137     -10.5202      2.00000
    138     -10.4492      2.00000
    139     -10.4219      2.00000
    140     -10.3260      2.00000
    141     -10.3238      2.00000
    142     -10.3118      2.00000
    143     -10.2568      2.00000
    144     -10.2507      2.00000
    145     -10.2381      2.00000
    146      -9.8766      2.00000
    147      -9.7687      2.00000
    148      -9.5824      2.00000
    149      -9.3327      2.00000
    150      -9.2846      2.00000
    151      -9.2763      2.00000
    152      -9.2417      2.00000
    153      -9.1872      2.00000
    154      -9.1322      2.00000
    155      -8.9809      2.00000
    156      -8.9440      2.00000
    157      -8.9306      2.00000
    158      -8.9249      2.00000
    159      -8.8589      2.00000
    160      -8.8464      2.00000
    161      -8.7949      2.00000
    162      -8.7488      2.00000
    163      -8.7078      2.00000
    164      -8.6893      2.00000
    165      -8.6766      2.00000
    166      -8.6169      2.00000
    167      -8.6122      2.00000
    168      -8.4781      2.00000
    169      -8.4421      2.00000
    170      -8.4148      2.00000
    171      -8.4041      2.00000
    172      -8.3441      2.00000
    173      -8.3311      2.00000
    174      -8.2922      2.00000
    175      -8.2415      2.00000
    176      -8.1757      2.00000
    177      -8.1756      2.00000
    178      -8.1669      2.00000
    179      -8.0849      2.00000
    180      -8.0104      2.00000
    181      -7.9522      2.00000
    182      -7.9294      2.00000
    183      -7.9239      2.00000
    184      -7.8779      2.00000
    185      -7.8289      2.00000
    186      -7.8010      2.00000
    187      -7.7918      2.00000
    188      -7.7505      2.00000
    189      -7.7359      2.00000
    190      -7.6733      2.00000
    191      -7.6366      2.00000
    192      -7.6294      2.00000
    193      -7.5889      2.00000
    194      -7.5450      2.00000
    195      -7.5308      2.00000
    196      -7.4937      2.00000
    197      -7.4194      2.00000
    198      -7.3648      2.00000
    199      -7.3551      2.00000
    200      -7.2463      2.00000
    201      -7.1590      2.00000
    202      -6.8785      2.00000
    203      -6.7761      2.00000
    204      -6.7574      2.00000
    205      -6.6647      2.00000
    206      -6.5201      2.00000
    207      -6.4971      2.00000
    208      -6.4925      2.00000
    209      -6.4072      2.00000
    210      -6.2956      2.00000
    211      -6.2545      2.00000
    212      -6.1923      2.00000
    213      -6.1878      2.00000
    214      -6.0814      2.00000
    215      -5.9470      2.00000
    216      -5.8562      2.00000
    217      -5.8037      2.00000
    218      -5.5660      2.00000
    219      -5.5039      2.00000
    220      -5.4947      2.00000
    221      -5.4490      2.00000
    222      -5.4417      2.00000
    223      -5.4168      2.00000
    224      -5.3484      2.00000
    225      -5.3459      2.00000
    226      -5.3306      2.00000
    227      -5.3139      2.00000
    228      -5.2260      2.00000
    229      -5.2238      2.00000
    230      -5.1199      2.00000
    231      -5.0909      2.00000
    232      -5.0613      2.00000
    233      -4.9961      2.00000
    234      -4.9591      2.00000
    235      -4.9144      2.00000
    236      -4.9075      2.00000
    237      -4.8753      2.00000
    238      -4.8537      2.00000
    239      -4.8165      2.00000
    240      -4.7788      2.00000
    241      -4.7015      2.00000
    242      -4.7001      2.00000
    243      -4.6835      2.00000
    244      -4.6398      2.00000
    245      -4.6342      2.00000
    246      -4.5930      2.00000
    247      -4.5469      2.00000
    248      -4.4586      2.00000
    249      -4.4504      2.00000
    250      -4.4293      2.00000
    251      -4.4291      2.00000
    252      -4.3967      2.00000
    253      -4.3745      2.00000
    254      -4.3506      2.00000
    255      -4.2989      2.00000
    256      -4.2662      2.00000
    257      -4.1489      2.00000
    258      -4.1415      2.00000
    259      -3.8563      2.00000
    260      -3.6484      2.00000
    261      -3.5179      2.00000
    262      -3.2935      2.00000
    263      -3.2929      2.00000
    264      -3.1836      2.00000
    265      -3.1434      2.00000
    266      -2.9457      2.00000
    267      -2.8549      2.00000
    268      -2.8156      2.00000
    269      -2.8036      2.00000
    270      -2.7509      2.00000
    271      -2.7372      2.00000
    272      -2.7348      2.00000
    273      -2.7255      2.00000
    274      -2.7068      2.00000
    275      -2.6812      1.99989
    276      -2.6400      1.99298
    277      -2.6250      1.97693
    278      -2.5911      1.81093
    279      -2.5832      1.72411
    280      -2.5823      1.71336
    281      -2.5463      1.03600
    282      -2.5268      0.61336
    283      -2.1831      0.00000
    284      -2.1118      0.00000
    285      -1.9003      0.00000
    286      -1.8037      0.00000
    287      -0.7497      0.00000
    288      -0.6659      0.00000
    289      -0.3720      0.00000
    290      -0.2252      0.00000
    291       0.2246      0.00000
    292       0.3766      0.00000
    293       0.4452      0.00000
    294       0.4461      0.00000
    295       0.5641      0.00000
    296       0.6495      0.00000
    297       0.7625      0.00000
    298       0.9132      0.00000
    299       1.0183      0.00000
    300       1.0674      0.00000
    301       1.1136      0.00000
    302       1.2202      0.00000
    303       1.4860      0.00000
    304       1.5986      0.00000
    305       1.6634      0.00000
    306       1.7275      0.00000
    307       1.7520      0.00000
    308       1.8212      0.00000
    309       1.9333      0.00000
    310       1.9858      0.00000
    311       2.0122      0.00000
    312       2.0647      0.00000
    313       2.1751      0.00000
    314       2.2580      0.00000
    315       2.2677      0.00000
    316       2.3394      0.00000
    317       2.4447      0.00000
    318       2.4969      0.00000
    319       2.5052      0.00000
    320       2.6233      0.00000
    321       2.6597      0.00000
    322       2.7408      0.00000
    323       2.7563      0.00000
    324       2.8242      0.00000
    325       2.8288      0.00000
    326       2.8754      0.00000
    327       2.8861      0.00000
    328       2.9872      0.00000
    329       3.0420      0.00000
    330       3.0759      0.00000
    331       3.1204      0.00000
    332       3.1223      0.00000
    333       3.1648      0.00000
    334       3.2054      0.00000
    335       3.2497      0.00000
    336       3.3040      0.00000
    337       3.3108      0.00000
    338       3.3675      0.00000
    339       3.3899      0.00000
    340       3.4189      0.00000
    341       3.4294      0.00000
    342       3.5020      0.00000
    343       3.5275      0.00000
    344       3.5753      0.00000
    345       3.5760      0.00000
    346       3.6496      0.00000
    347       3.6777      0.00000
    348       3.7294      0.00000
    349       3.7392      0.00000
    350       3.7933      0.00000
    351       3.8460      0.00000
    352       3.9309      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.633  -0.392   0.000  -0.009  -0.001   0.000  -0.008  -0.001
 -0.392  -1.801   0.000  -0.008  -0.001   0.000  -0.008  -0.001
  0.000   0.000 -17.391   0.000  -0.000 -17.122   0.000  -0.000
 -0.009  -0.008   0.000 -17.397  -0.000   0.000 -17.127  -0.000
 -0.001  -0.001  -0.000  -0.000 -17.395  -0.000  -0.000 -17.126
  0.000   0.000 -17.122   0.000  -0.000 -16.850   0.000  -0.000
 -0.008  -0.008   0.000 -17.127  -0.000   0.000 -16.855  -0.000
 -0.001  -0.001  -0.000  -0.000 -17.126  -0.000  -0.000 -16.854
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.009  -0.000   0.000  -0.009  -0.000   0.000
 -0.002  -0.000  -0.000  -0.010   0.001  -0.000  -0.010   0.001
 -0.000  -0.000   0.000  -0.001  -0.009   0.000  -0.001  -0.009
 -0.002  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.127  -0.012   0.000   0.129   0.012   0.000   0.000   0.001   0.000   0.001
 -0.007   0.202   0.000   0.124   0.067   0.000  -0.060  -0.059   0.000   0.000  -0.005  -0.004  -0.004
  0.000   0.000   3.409   0.000   0.000  -1.377   0.000   0.000  -0.007   0.046   0.000   0.000   0.000
 -0.127   0.124   0.000   2.914  -0.117   0.000  -0.949   0.108   0.000   0.000   0.033  -0.019  -0.015
 -0.012   0.067   0.000  -0.117   3.053   0.000   0.108  -1.074   0.000   0.000  -0.025   0.011   0.037
  0.000   0.000  -1.377   0.000   0.000   1.357   0.000   0.000   0.006  -0.027   0.000   0.000   0.000
  0.129  -0.060   0.000  -0.949   0.108   0.000   0.994  -0.100   0.000   0.000  -0.014   0.017   0.013
  0.012  -0.059   0.000   0.108  -1.074   0.000  -0.100   1.104   0.000   0.000   0.021   0.004  -0.031
  0.000   0.000  -0.007   0.000   0.000   0.006   0.000   0.000   0.007  -0.001   0.000   0.000   0.000
  0.000   0.000   0.046   0.000   0.000  -0.027   0.000   0.000  -0.001   0.005   0.000   0.000   0.000
  0.001  -0.005   0.000   0.033  -0.025   0.000  -0.014   0.021   0.000   0.000   0.007  -0.001   0.001
  0.000  -0.004   0.000  -0.019   0.011   0.000   0.017   0.004   0.000   0.000  -0.001   0.003   0.001
  0.001  -0.004   0.000  -0.015   0.037   0.000   0.013  -0.031   0.000   0.000   0.001   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1192975
  Edisp (eV):   -9.73641

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  113229.43958112310.74136************     0.00000     0.00000   239.21650
  Hartree122305.23509121864.12469************    -0.00000    -0.00000   173.46740
  E(xc)   -2496.67636 -2499.38428 -2495.29350     0.00000    -0.00000     0.85411
  Local  ************************228802.64000    -0.00000    -0.00000  -402.68050
  n-local  -654.44910  -659.45831  -675.99203     0.00000     0.00000    -1.43299
  augment   149.62804   162.17264   152.27828     0.00000    -0.00000    -0.20000
  Kinetic 10145.98844 10324.51871 10155.43881     0.00000     0.00001    -7.48971
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.58135   -11.76528    -8.18554     0.00000     0.00000     0.47056
  -------------------------------------------------------------------------------------
  Total       5.07581     3.55240   -27.48208     0.00000     0.00000     2.20538
  in kB       2.20718     1.54474   -11.95038     0.00000     0.00000     0.95899
  external pressure =       -2.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.759E+02 0.545E-11 0.614E+03   -.763E+02 -.804E-14 -.618E+03   0.354E+00 0.000E+00 0.290E+01   0.269E-01 0.534E-12 -.502E-02
   -.648E+02 0.323E-11 0.611E+02   0.657E+02 0.478E-13 -.643E+02   -.731E+00 0.000E+00 0.247E+01   -.176E-01 -.168E-12 0.697E-01
   0.593E+02 -.623E+02 -.555E+01   -.597E+02 0.620E+02 0.223E+01   0.276E+00 0.370E+00 0.252E+01   -.691E-02 -.345E-01 0.109E+00
   0.593E+02 0.623E+02 -.555E+01   -.597E+02 -.620E+02 0.223E+01   0.276E+00 -.370E+00 0.252E+01   -.691E-02 0.345E-01 0.109E+00
   -.598E+02 0.227E-12 0.706E+02   0.601E+02 0.240E-13 -.738E+02   -.316E+00 0.000E+00 0.251E+01   -.445E-03 0.391E-12 0.104E+00
   0.755E+02 -.130E-11 0.615E+03   -.757E+02 -.124E-13 -.619E+03   0.134E+00 0.000E+00 0.331E+01   -.214E-01 0.277E-12 0.160E+00
   -.599E+02 -.764E+02 0.658E+03   0.602E+02 0.760E+02 -.662E+03   -.300E+00 0.343E+00 0.291E+01   -.367E-01 0.602E-01 0.103E-02
   -.599E+02 0.764E+02 0.658E+03   0.602E+02 -.760E+02 -.662E+03   -.300E+00 -.343E+00 0.291E+01   -.367E-01 -.602E-01 0.103E-02
   0.195E+01 -.372E+01 0.718E+02   -.174E+01 0.296E+01 -.744E+02   -.206E+00 0.508E+00 0.213E+01   0.464E-02 -.123E-01 0.920E-02
   0.195E+01 0.372E+01 0.718E+02   -.174E+01 -.296E+01 -.744E+02   -.206E+00 -.508E+00 0.213E+01   0.464E-02 0.123E-01 0.920E-02
   -.122E+02 -.721E+01 -.318E+03   0.117E+02 0.691E+01 0.315E+03   0.538E+00 0.554E-01 0.299E+01   -.294E-04 -.229E-02 0.111E-01
   -.122E+02 0.721E+01 -.318E+03   0.117E+02 -.691E+01 0.315E+03   0.538E+00 -.554E-01 0.299E+01   -.294E-04 0.229E-02 0.111E-01
   0.103E+02 0.675E-13 -.317E+03   -.109E+02 0.139E-14 0.314E+03   0.744E+00 0.000E+00 0.216E+01   0.975E-03 0.124E-12 0.103E-01
   0.179E+02 -.393E-12 -.316E+03   -.182E+02 -.236E-14 0.314E+03   0.269E+00 0.000E+00 0.218E+01   0.393E-02 -.116E-12 0.221E-02
   -.737E+01 0.837E+01 -.320E+03   0.661E+01 -.777E+01 0.316E+03   0.107E+01 -.173E+00 0.305E+01   -.203E-03 -.409E-02 0.120E-01
   -.737E+01 -.837E+01 -.320E+03   0.661E+01 0.777E+01 0.316E+03   0.107E+01 0.173E+00 0.305E+01   -.203E-03 0.409E-02 0.120E-01
   -.892E+00 -.961E+00 -.463E+03   0.616E+00 -.380E+00 0.459E+03   0.830E+00 0.211E+01 0.285E+01   -.175E-02 -.236E-01 0.783E-01
   -.892E+00 0.961E+00 -.463E+03   0.616E+00 0.380E+00 0.459E+03   0.830E+00 -.211E+01 0.285E+01   -.175E-02 0.236E-01 0.783E-01
   0.625E+01 0.703E+00 -.447E+03   -.579E+01 0.204E+00 0.441E+03   0.572E+00 -.142E+01 0.353E+01   -.186E-03 0.127E-02 0.662E-01
   0.625E+01 -.703E+00 -.447E+03   -.579E+01 -.204E+00 0.441E+03   0.572E+00 0.142E+01 0.353E+01   -.186E-03 -.127E-02 0.662E-01
   0.920E+01 -.495E+00 0.786E+03   -.994E+01 0.777E+00 -.791E+03   0.113E+01 -.152E+01 0.686E+01   0.842E-01 0.354E-01 -.220E-01
   0.920E+01 0.495E+00 0.786E+03   -.994E+01 -.777E+00 -.791E+03   0.113E+01 0.152E+01 0.686E+01   0.842E-01 -.354E-01 -.220E-01
   -.675E+01 -.835E+00 0.781E+03   0.649E+01 0.107E+00 -.784E+03   0.614E-01 0.137E+01 0.453E+01   -.163E-01 0.171E+00 0.561E-01
   -.675E+01 0.835E+00 0.781E+03   0.649E+01 -.107E+00 -.784E+03   0.614E-01 -.137E+01 0.453E+01   -.163E-01 -.171E+00 0.561E-01
   0.524E+02 -.109E-11 0.242E+02   -.526E+02 -.181E-13 -.250E+02   0.234E+00 0.000E+00 0.148E+01   0.665E-02 -.505E-13 0.299E-01
   -.639E+02 0.371E-11 -.339E+03   0.644E+02 -.333E-13 0.339E+03   -.599E+00 0.000E+00 0.106E+01   -.346E-02 -.122E-13 0.533E-01
   -.229E+02 -.765E+02 -.128E+03   0.233E+02 0.768E+02 0.127E+03   -.324E+00 -.325E+00 0.171E+01   -.257E-02 -.276E-01 0.797E-01
   -.229E+02 0.765E+02 -.128E+03   0.233E+02 -.768E+02 0.127E+03   -.324E+00 0.325E+00 0.171E+01   -.257E-02 0.276E-01 0.797E-01
   -.515E+02 0.133E-11 0.509E+03   0.517E+02 -.258E-13 -.511E+03   -.406E+00 0.000E+00 0.257E+01   0.153E-01 -.643E-14 0.702E-01
   0.590E+02 0.161E-11 0.849E+03   -.593E+02 -.312E-14 -.851E+03   0.367E+00 0.000E+00 0.253E+01   -.225E-01 -.163E-12 0.272E-01
   0.134E+02 -.784E+02 0.657E+03   -.138E+02 0.785E+02 -.659E+03   0.661E+00 -.278E+00 0.235E+01   -.675E-02 0.337E-01 0.121E-01
   0.134E+02 0.784E+02 0.657E+03   -.138E+02 -.785E+02 -.659E+03   0.661E+00 0.278E+00 0.235E+01   -.675E-02 -.337E-01 0.121E-01
   -.816E+02 -.194E+03 -.673E+03   0.981E+02 0.228E+03 0.682E+03   -.169E+02 -.341E+02 -.903E+01   0.244E-02 -.126E-01 0.726E-01
   -.816E+02 0.194E+03 -.673E+03   0.981E+02 -.228E+03 0.682E+03   -.169E+02 0.341E+02 -.903E+01   0.244E-02 0.126E-01 0.726E-01
   -.994E+02 0.198E+03 -.666E+03   0.118E+03 -.232E+03 0.675E+03   -.189E+02 0.347E+02 -.912E+01   0.181E-02 -.118E-01 0.767E-01
   -.994E+02 -.198E+03 -.666E+03   0.118E+03 0.232E+03 0.675E+03   -.189E+02 -.347E+02 -.912E+01   0.181E-02 0.118E-01 0.767E-01
   0.207E+03 0.144E+02 -.644E+03   -.248E+03 -.147E+02 0.652E+03   0.405E+02 0.352E+00 -.818E+01   -.352E-02 -.279E-01 0.756E-01
   0.207E+03 -.144E+02 -.644E+03   -.248E+03 0.147E+02 0.652E+03   0.405E+02 -.352E+00 -.818E+01   -.352E-02 0.279E-01 0.756E-01
   -.756E+02 -.173E+03 -.641E+03   0.901E+02 0.203E+03 0.649E+03   -.146E+02 -.311E+02 -.788E+01   -.194E-02 -.198E-01 0.638E-01
   -.756E+02 0.173E+03 -.641E+03   0.901E+02 -.203E+03 0.649E+03   -.146E+02 0.311E+02 -.788E+01   -.194E-02 0.198E-01 0.638E-01
   -.716E+02 0.166E+03 -.663E+03   0.869E+02 -.196E+03 0.672E+03   -.153E+02 0.305E+02 -.985E+01   0.175E-02 0.105E-01 0.437E-01
   -.716E+02 -.166E+03 -.663E+03   0.869E+02 0.196E+03 0.672E+03   -.153E+02 -.305E+02 -.985E+01   0.175E-02 -.105E-01 0.437E-01
   0.201E+03 -.145E+02 -.624E+03   -.241E+03 0.151E+02 0.630E+03   0.395E+02 -.573E+00 -.653E+01   0.571E-02 0.537E-02 0.618E-01
   0.201E+03 0.145E+02 -.624E+03   -.241E+03 -.151E+02 0.630E+03   0.395E+02 0.573E+00 -.653E+01   0.571E-02 -.537E-02 0.618E-01
   -.175E+02 -.494E+02 0.921E+02   0.186E+02 0.550E+02 -.138E+03   -.118E+01 -.558E+01 0.470E+02   0.821E-03 -.192E-01 0.681E-01
   -.175E+02 0.494E+02 0.921E+02   0.186E+02 -.550E+02 -.138E+03   -.118E+01 0.558E+01 0.470E+02   0.821E-03 0.192E-01 0.681E-01
   -.260E+02 0.173E+02 0.118E+03   0.303E+02 -.190E+02 -.165E+03   -.455E+01 0.184E+01 0.494E+02   -.661E-02 -.137E-01 0.520E-01
   -.260E+02 -.173E+02 0.118E+03   0.303E+02 0.190E+02 -.165E+03   -.455E+01 -.184E+01 0.494E+02   -.661E-02 0.137E-01 0.520E-01
   0.608E+02 0.216E-11 -.684E+03   -.330E+02 -.730E-14 0.697E+03   -.284E+02 0.000E+00 -.139E+02   0.135E-01 -.398E-12 0.133E-01
   0.904E+01 0.535E+02 0.211E+02   -.353E+01 -.219E+02 -.198E+02   -.636E+01 -.319E+02 -.186E+01   0.674E-02 -.158E-01 0.447E-01
   0.904E+01 -.535E+02 0.211E+02   -.353E+01 0.219E+02 -.198E+02   -.636E+01 0.319E+02 -.186E+01   0.674E-02 0.158E-01 0.447E-01
   -.111E+03 -.402E+02 -.782E+03   0.127E+03 0.364E+02 0.813E+03   -.167E+02 0.411E+01 -.310E+02   -.224E-02 -.419E-01 0.620E-01
   -.111E+03 0.402E+02 -.782E+03   0.127E+03 -.364E+02 0.813E+03   -.167E+02 -.411E+01 -.310E+02   -.224E-02 0.419E-01 0.620E-01
   -.710E+02 0.313E+02 -.796E+03   0.707E+02 -.227E+02 0.829E+03   0.723E-01 -.904E+01 -.342E+02   -.630E-02 0.301E-01 0.611E-01
   -.710E+02 -.313E+02 -.796E+03   0.707E+02 0.227E+02 0.829E+03   0.723E-01 0.904E+01 -.342E+02   -.630E-02 -.301E-01 0.611E-01
   0.226E+02 0.302E+02 -.119E+02   -.353E+02 -.832E+01 -.140E+02   0.125E+02 -.219E+02 0.258E+02   0.743E-02 -.181E-01 0.415E-01
   0.226E+02 -.302E+02 -.119E+02   -.353E+02 0.832E+01 -.140E+02   0.125E+02 0.219E+02 0.258E+02   0.743E-02 0.181E-01 0.415E-01
   -.224E+02 0.296E-11 0.703E+03   -.132E+01 0.162E-13 -.744E+03   0.235E+02 0.000E+00 0.407E+02   -.201E-01 0.191E-12 -.211E-01
   0.116E+03 -.221E+03 0.976E+03   -.142E+03 0.258E+03 -.996E+03   0.262E+02 -.371E+02 0.199E+02   -.594E-01 0.131E+00 -.219E-01
   0.116E+03 0.221E+03 0.976E+03   -.142E+03 -.258E+03 -.996E+03   0.262E+02 0.371E+02 0.199E+02   -.594E-01 -.131E+00 -.219E-01
   0.137E+03 0.232E+03 0.968E+03   -.164E+03 -.270E+03 -.986E+03   0.270E+02 0.382E+02 0.186E+02   0.534E-01 0.572E-01 -.208E-01
   0.137E+03 -.232E+03 0.968E+03   -.164E+03 0.270E+03 -.986E+03   0.270E+02 -.382E+02 0.186E+02   0.534E-01 -.572E-01 -.208E-01
   -.246E+03 0.107E+02 0.957E+03   0.291E+03 -.166E+02 -.974E+03   -.458E+02 0.600E+01 0.172E+02   -.590E-02 0.479E-01 -.822E-02
   -.246E+03 -.107E+02 0.957E+03   0.291E+03 0.166E+02 -.974E+03   -.458E+02 -.600E+01 0.172E+02   -.590E-02 -.479E-01 -.822E-02
   0.127E+03 -.241E+03 0.965E+03   -.145E+03 0.287E+03 -.986E+03   0.179E+02 -.448E+02 0.207E+02   0.347E-01 0.756E-02 -.189E-01
   0.127E+03 0.241E+03 0.965E+03   -.145E+03 -.287E+03 -.986E+03   0.179E+02 0.448E+02 0.207E+02   0.347E-01 -.756E-02 -.189E-01
   0.107E+03 0.233E+03 0.978E+03   -.124E+03 -.277E+03 -.100E+04   0.173E+02 0.434E+02 0.217E+02   -.343E-01 0.287E-01 -.319E-01
   0.107E+03 -.233E+03 0.978E+03   -.124E+03 0.277E+03 -.100E+04   0.173E+02 -.434E+02 0.217E+02   -.343E-01 -.287E-01 -.319E-01
   -.258E+03 -.107E+02 0.935E+03   0.304E+03 0.168E+02 -.952E+03   -.455E+02 -.619E+01 0.168E+02   0.584E-01 0.747E-01 -.209E-01
   -.258E+03 0.107E+02 0.935E+03   0.304E+03 -.168E+02 -.952E+03   -.455E+02 0.619E+01 0.168E+02   0.584E-01 -.747E-01 -.209E-01
   0.174E+02 -.535E+02 0.336E+03   -.162E+02 0.602E+02 -.306E+03   -.123E+01 -.641E+01 -.312E+02   0.295E-01 0.295E-01 -.264E-02
   0.174E+02 0.535E+02 0.336E+03   -.162E+02 -.602E+02 -.306E+03   -.123E+01 0.641E+01 -.312E+02   0.295E-01 -.295E-01 -.264E-02
   0.296E+02 0.211E+02 0.303E+03   -.327E+02 -.220E+02 -.266E+03   0.315E+01 0.842E+00 -.381E+02   -.158E-01 0.631E-01 0.100E+00
   0.296E+02 -.211E+02 0.303E+03   -.327E+02 0.220E+02 -.266E+03   0.315E+01 -.842E+00 -.381E+02   -.158E-01 -.631E-01 0.100E+00
   0.113E+02 0.183E-11 -.922E+03   -.421E+02 -.205E-14 0.902E+03   0.305E+02 0.000E+00 0.194E+02   0.152E-01 -.455E-12 -.872E-03
   0.360E+02 0.259E-11 -.726E+03   -.758E+01 0.578E-14 0.729E+03   -.292E+02 0.000E+00 -.341E+01   0.992E-02 0.289E-12 0.362E-01
   -.407E+01 0.194E-11 -.928E+03   -.299E+02 0.822E-14 0.915E+03   0.333E+02 0.000E+00 0.133E+02   0.175E-02 0.422E-12 0.198E-01
   -.588E+01 0.584E+02 0.409E+03   -.720E+01 -.284E+02 -.418E+03   0.127E+02 -.306E+02 0.876E+01   -.448E-02 0.460E-01 0.334E-01
   -.588E+01 -.584E+02 0.409E+03   -.720E+01 0.284E+02 -.418E+03   0.127E+02 0.306E+02 0.876E+01   -.448E-02 -.460E-01 0.334E-01
   0.646E+02 -.636E+01 -.871E+03   -.752E+02 -.701E+00 0.833E+03   0.113E+02 0.686E+01 0.374E+02   0.497E-03 -.647E-01 0.268E-01
   0.646E+02 0.636E+01 -.871E+03   -.752E+02 0.701E+00 0.833E+03   0.113E+02 -.686E+01 0.374E+02   0.497E-03 0.647E-01 0.268E-01
   0.271E+02 0.155E+02 -.866E+03   -.243E+02 -.410E+01 0.832E+03   -.235E+01 -.114E+02 0.353E+02   -.952E-02 0.551E-01 0.211E-01
   0.271E+02 -.155E+02 -.866E+03   -.243E+02 0.410E+01 0.832E+03   -.235E+01 0.114E+02 0.353E+02   -.952E-02 -.551E-01 0.211E-01
   -.253E+02 0.355E+02 0.441E+03   0.332E+02 -.138E+02 -.421E+03   -.842E+01 -.219E+02 -.205E+02   0.196E-01 0.355E-01 0.437E-01
   -.253E+02 -.355E+02 0.441E+03   0.332E+02 0.138E+02 -.421E+03   -.842E+01 0.219E+02 -.205E+02   0.196E-01 -.355E-01 0.437E-01
   0.466E+02 -.737E-12 -.223E+03   -.273E+02 -.577E-14 0.245E+03   -.193E+02 0.000E+00 -.223E+02   0.679E-02 0.227E-12 0.732E-01
   0.233E+02 0.540E-13 -.106E+02   -.238E+02 -.956E-15 0.435E+01   0.524E+00 0.000E+00 0.658E+01   0.221E-02 -.538E-13 0.569E-02
   0.848E+02 0.288E-13 -.142E+03   -.923E+02 -.240E-14 0.144E+03   0.769E+01 0.000E+00 -.285E+01   0.453E-03 -.699E-13 0.210E-02
   0.358E+02 0.247E+02 0.719E+02   -.384E+02 -.258E+02 -.749E+02   0.309E+01 0.133E+01 0.349E+01   0.918E-03 -.395E-02 0.466E-02
   0.358E+02 -.247E+02 0.719E+02   -.384E+02 0.258E+02 -.749E+02   0.309E+01 -.133E+01 0.349E+01   0.918E-03 0.395E-02 0.466E-02
   -.138E+02 0.683E+02 -.510E+02   0.153E+02 -.748E+02 0.550E+02   -.134E+01 0.656E+01 -.403E+01   0.724E-03 -.194E-02 0.764E-02
   -.138E+02 -.683E+02 -.510E+02   0.153E+02 0.748E+02 0.550E+02   -.134E+01 -.656E+01 -.403E+01   0.724E-03 0.194E-02 0.764E-02
   -.432E+02 -.134E+02 -.397E+02   0.460E+02 0.134E+02 0.349E+02   -.311E+01 0.105E+00 0.524E+01   -.513E-03 -.607E-02 0.116E-01
   -.432E+02 0.134E+02 -.397E+02   0.460E+02 -.134E+02 0.349E+02   -.311E+01 -.105E+00 0.524E+01   -.513E-03 0.607E-02 0.116E-01
   0.262E+02 -.368E+02 -.926E+02   -.318E+02 0.396E+02 0.907E+02   0.598E+01 -.320E+01 0.214E+01   -.576E-04 -.546E-02 0.924E-02
   0.262E+02 0.368E+02 -.926E+02   -.318E+02 -.396E+02 0.907E+02   0.598E+01 0.320E+01 0.214E+01   -.576E-04 0.546E-02 0.924E-02
   -.648E+02 0.177E+02 -.577E+02   0.708E+02 -.181E+02 0.530E+02   -.621E+01 0.335E+00 0.489E+01   -.236E-02 0.365E-02 0.114E-01
   -.648E+02 -.177E+02 -.577E+02   0.708E+02 0.181E+02 0.530E+02   -.621E+01 -.335E+00 0.489E+01   -.236E-02 -.365E-02 0.114E-01
   0.239E+02 0.428E+02 -.748E+02   -.287E+02 -.463E+02 0.717E+02   0.518E+01 0.381E+01 0.342E+01   -.872E-03 0.391E-02 0.907E-02
   0.239E+02 -.428E+02 -.748E+02   -.287E+02 0.463E+02 0.717E+02   0.518E+01 -.381E+01 0.342E+01   -.872E-03 -.391E-02 0.907E-02
   0.129E+01 0.788E+02 0.555E+01   -.642E+00 -.864E+02 -.660E+01   -.647E+00 0.756E+01 0.103E+01   0.128E-02 -.153E-02 0.462E-02
   0.129E+01 -.788E+02 0.555E+01   -.642E+00 0.864E+02 -.660E+01   -.647E+00 -.756E+01 0.103E+01   0.128E-02 0.153E-02 0.462E-02
   -.186E+02 -.120E+02 -.897E+02   0.220E+02 0.139E+02 0.972E+02   -.333E+01 -.191E+01 -.747E+01   0.156E-02 -.188E-02 0.110E-01
   -.186E+02 0.120E+02 -.897E+02   0.220E+02 -.139E+02 0.972E+02   -.333E+01 0.191E+01 -.747E+01   0.156E-02 0.188E-02 0.110E-01
   0.245E+02 0.299E-12 0.118E+02   -.281E+02 -.228E-14 -.358E+01   0.349E+01 0.000E+00 -.767E+01   -.128E-02 0.202E-13 -.231E-02
   -.800E+02 -.425E-13 0.109E+03   0.888E+02 -.172E-14 -.109E+03   -.839E+01 0.000E+00 -.281E+00   -.510E-02 0.239E-13 -.236E-02
   -.667E+01 -.237E-12 -.234E+03   0.717E+01 0.234E-14 0.242E+03   -.470E+00 0.000E+00 -.843E+01   0.277E-02 -.569E-13 -.187E-02
   -.820E+02 0.239E-13 -.118E+03   0.895E+02 0.746E-15 0.115E+03   -.746E+01 0.000E+00 0.340E+01   -.556E-03 -.839E-13 0.208E-02
   0.217E+02 0.260E-12 -.415E+02   -.231E+02 -.161E-14 0.371E+02   0.134E+01 0.000E+00 0.481E+01   0.132E-02 0.460E-13 0.960E-02
   -.245E+02 -.494E-12 -.235E+03   0.268E+02 -.111E-14 0.244E+03   -.211E+01 0.000E+00 -.852E+01   -.361E-04 0.450E-13 0.161E-02
   0.806E+02 -.195E-13 -.166E+03   -.876E+02 0.138E-16 0.170E+03   0.717E+01 0.000E+00 -.413E+01   0.416E-03 0.229E-13 0.443E-02
   -.794E+02 0.237E-12 -.986E+02   0.867E+02 -.185E-14 0.938E+02   -.689E+01 0.000E+00 0.484E+01   -.909E-03 0.658E-13 0.493E-02
   -.502E+02 0.290E+02 -.336E+01   0.560E+02 -.314E+02 0.871E+01   -.550E+01 0.222E+01 -.524E+01   -.616E-04 0.597E-02 0.858E-02
   -.502E+02 -.290E+02 -.336E+01   0.560E+02 0.314E+02 0.871E+01   -.550E+01 -.222E+01 -.524E+01   -.616E-04 -.597E-02 0.858E-02
   0.111E+02 0.601E+02 0.132E+03   -.120E+02 -.650E+02 -.136E+03   0.106E+01 0.529E+01 0.414E+01   -.119E-02 0.751E-02 0.475E-02
   0.111E+02 -.601E+02 0.132E+03   -.120E+02 0.650E+02 -.136E+03   0.106E+01 -.529E+01 0.414E+01   -.119E-02 -.751E-02 0.475E-02
   0.506E+02 0.306E-01 -.219E+03   -.556E+02 -.126E+00 0.227E+03   0.473E+01 0.123E+00 -.702E+01   0.551E-03 -.938E-02 -.104E-02
   0.506E+02 -.306E-01 -.219E+03   -.556E+02 0.126E+00 0.227E+03   0.473E+01 -.123E+00 -.702E+01   0.551E-03 0.938E-02 -.104E-02
   -.589E+02 -.341E+02 -.175E+03   0.648E+02 0.377E+02 0.177E+03   -.614E+01 -.350E+01 -.142E+01   -.188E-03 -.969E-02 0.127E-02
   -.589E+02 0.341E+02 -.175E+03   0.648E+02 -.377E+02 0.177E+03   -.614E+01 0.350E+01 -.142E+01   -.188E-03 0.969E-02 0.127E-02
   0.655E+02 0.686E+01 -.199E+03   -.719E+02 -.714E+01 0.203E+03   0.652E+01 0.323E+00 -.458E+01   -.158E-02 0.856E-02 -.375E-03
   0.655E+02 -.686E+01 -.199E+03   -.719E+02 0.714E+01 0.203E+03   0.652E+01 -.323E+00 -.458E+01   -.158E-02 -.856E-02 -.375E-03
   -.504E+02 0.421E+02 -.189E+03   0.552E+02 -.460E+02 0.192E+03   -.518E+01 0.398E+01 -.299E+01   -.168E-02 0.971E-02 -.199E-02
   -.504E+02 -.421E+02 -.189E+03   0.552E+02 0.460E+02 0.192E+03   -.518E+01 -.398E+01 -.299E+01   -.168E-02 -.971E-02 -.199E-02
   -.305E+01 0.816E+02 0.749E+02   0.243E+01 -.891E+02 -.746E+02   0.650E+00 0.761E+01 -.365E+00   0.229E-02 0.414E-02 0.782E-02
   -.305E+01 -.816E+02 0.749E+02   0.243E+01 0.891E+02 -.746E+02   0.650E+00 -.761E+01 -.365E+00   0.229E-02 -.414E-02 0.782E-02
   0.127E+02 -.982E+01 0.157E+03   -.150E+02 0.113E+02 -.163E+03   0.258E+01 -.156E+01 0.650E+01   0.758E-02 0.761E-02 0.658E-02
   0.127E+02 0.982E+01 0.157E+03   -.150E+02 -.113E+02 -.163E+03   0.258E+01 0.156E+01 0.650E+01   0.758E-02 -.761E-02 0.658E-02
   -.178E+02 -.549E-13 0.523E+02   0.202E+02 0.355E-14 -.569E+02   -.231E+01 0.000E+00 0.517E+01   0.656E-03 0.256E-13 0.111E-01
   0.781E+02 0.127E-12 -.305E+02   -.853E+02 -.778E-15 0.300E+02   0.768E+01 0.000E+00 0.736E+00   -.517E-03 0.443E-13 0.108E-01
 -----------------------------------------------------------------------------------------------
   -.367E+02 0.549E-10 -.343E+03   0.995E-13 0.809E-13 -.299E-11   0.365E+02 0.000E+00 0.339E+03   0.208E+00 0.488E-12 0.335E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35953      8.02780      3.02802        -0.002736      0.000000     -0.606481
      4.70820      8.02780      5.28523         0.070424      0.000000     -0.591391
      5.59031     12.96804      5.20357         0.021984     -0.009237     -0.667202
      5.59031      3.08756      5.20357         0.021984      0.009237     -0.667202
      0.04021      0.00000      5.22013         0.021753      0.000000     -0.606901
      3.69974      0.00000      2.96112        -0.011805      0.000000     -0.561377
      2.81081      4.94340      3.04968        -0.057594      0.061590     -0.580680
      2.81081     11.11220      3.04968        -0.057594     -0.061590     -0.580680
      9.00586     12.01756      4.07791         0.005025     -0.264131     -0.459582
      9.00586      4.03804      4.07791         0.005025      0.264131     -0.459582
      1.24592     12.01174      8.97199         0.042656     -0.275882     -0.881262
      1.24592      4.04386      8.97199         0.042656      0.275882     -0.881262
      8.38227      0.00000      9.04863         0.109334      0.000000     -0.295109
      3.58470      8.02780      9.04191        -0.077100      0.000000     -0.274664
      5.97507     12.06230      9.03702         0.332975      0.412752     -0.802762
      5.97507      3.99330      9.03702         0.332975     -0.412752     -0.802762
      8.45408     13.30126      7.21536         0.527623      0.730916     -0.839123
      8.45408      2.75434      7.21536         0.527623     -0.730916     -0.839123
      3.70601     10.77755      7.20336         1.011988     -0.524274     -2.237717
      3.70601      5.27805      7.20336         1.011988      0.524274     -2.237717
      9.52093      5.30641      1.11905         0.473980     -1.202541      1.450142
      9.52093     10.74919      1.11905         0.473980      1.202541      1.450142
      4.68306      2.73192      1.14092        -0.215083      0.812456      1.750985
      4.68306     13.32368      1.14092        -0.215083     -0.812456      1.750985
      1.47105      8.02780      5.06953         0.015470      0.000000      0.729804
      7.68424      8.02780      6.36563        -0.077928      0.000000      0.645358
      2.77032     14.26597      5.57612         0.055037     -0.050099      0.825393
      2.77032      1.78963      5.57612         0.055037      0.050099      0.825393
      6.91532      0.00000      3.41236        -0.176314      0.000000      0.707548
      0.71629      0.00000      2.09370         0.006743      0.000000      0.549835
      5.65584      6.23126      2.89131         0.266295     -0.174763      0.493154
      5.65584      9.82434      2.89131         0.266295      0.174763      0.493154
      4.53225     11.88486      7.78501        -0.406844     -0.082678      0.060711
      4.53225      4.17074      7.78501        -0.406844      0.082678      0.060711
      9.29967     12.20176      7.76190        -0.250210      0.020708      0.170182
      9.29967      3.85384      7.76190        -0.250210     -0.020708      0.170182
      7.06733     13.11965      7.70174        -0.117351     -0.024237      0.268424
      7.06733      2.93595      7.70174        -0.117351      0.024237      0.268424
      9.00097     14.62706      7.76993        -0.089235     -0.649124      0.028256
      9.00097      1.42854      7.76993        -0.089235      0.649124      0.028256
      4.23185      9.47241      7.80895        -0.055984      0.512423      0.059364
      4.23185      6.58319      7.80895        -0.055984     -0.512423      0.059364
      2.30230     10.98318      7.63533        -0.276148     -0.030661      0.377840
      2.30230      5.07242      7.63533        -0.276148      0.030661      0.377840
      8.51703     13.38424      5.74458        -0.085676     -0.034669      1.245194
      8.51703      2.67136      5.74458        -0.085676      0.034669      1.245194
      3.85290     10.72356      5.72058        -0.299096      0.120538      2.410724
      3.85290      5.33204      5.72058        -0.299096     -0.120538      2.410724
      1.74970      8.02780      8.23137        -0.517397      0.000000     -0.860699
      7.52467     10.79746      4.93966        -0.813783     -0.253128     -0.484846
      7.52467      5.25814      4.93966        -0.813783      0.253128     -0.484846
      1.96987     13.85994      8.47510        -0.166380      0.182045     -0.802928
      1.96987      2.19566      8.47510        -0.166380     -0.182045     -0.802928
      6.83544     10.25020      8.59458        -0.173249     -0.359684     -0.444258
      6.83544      5.80540      8.59458        -0.173249      0.359684     -0.444258
      0.81808     11.02007      5.24364        -0.135806      0.037169     -0.060490
      0.81808      5.03553      5.24364        -0.135806     -0.037169     -0.060490
      2.88422      8.02780      2.34139        -0.154467      0.000000     -0.684990
      3.87598      3.85901      0.61988        -0.004601      0.092136      0.040753
      3.87598     12.19659      0.61988        -0.004601     -0.092136      0.040753
      8.71000      4.17302      0.63962        -0.007972     -0.040412      0.140871
      8.71000     11.88258      0.63962        -0.007972      0.040412      0.140871
      1.32861      5.10805      0.70343        -0.090586      0.079750      0.131107
      1.32861     10.94755      0.70343        -0.090586     -0.079750      0.131107
      9.01601      6.56651      0.63152        -0.518845      1.206334     -0.311268
      9.01601      9.48909      0.63152        -0.518845     -1.206334     -0.311268
      4.18887      1.47436      0.60452        -0.343904     -0.953946     -0.387556
      4.18887     14.58124      0.60452        -0.343904      0.953946     -0.387556
      6.09635      2.93678      0.78338         0.612023      0.060433      0.073676
      6.09635     13.11882      0.78338         0.612023     -0.060433      0.073676
      9.48552      5.34354      2.69504         0.045904      0.378759     -1.274581
      9.48552     10.71206      2.69504         0.045904     -0.378759     -1.274581
      4.53977      2.69455      2.68278        -0.009267      0.032638     -0.908959
      4.53977     13.36105      2.68278        -0.009267     -0.032638     -0.908959
      5.45866      8.02780     10.04628        -0.289049      0.000000     -0.017298
      6.51938      0.00000      8.43897        -0.732160      0.000000     -1.027988
      0.71353      0.00000      9.86424        -0.664309      0.000000     -0.215316
      0.86790      2.74852      3.48746        -0.367288     -0.618481     -0.441994
      0.86790     13.30708      3.48746        -0.367288      0.618481     -0.441994
      5.23782     13.84468      9.84275         0.789957     -0.263414     -0.123241
      5.23782      2.21092      9.84275         0.789957      0.263414     -0.123241
      0.37633     10.26326      9.69307         0.387945      0.000830      0.556033
      0.37633      5.79234      9.69307         0.387945     -0.000830      0.556033
      7.57462      2.99348      3.15505        -0.506784     -0.121007     -0.729149
      7.57462     13.06212      3.15505        -0.506784      0.121007     -0.729149
      5.51881      0.00000      6.04925        -0.036408      0.000000     -0.574612
      1.65686      8.02780      7.20627         0.051235      0.000000      0.382548
      0.83094      8.02780      8.56872         0.282719      0.000000     -0.090950
      6.83335     10.47143      4.17399         0.469732      0.262684      0.477508
      6.83335      5.58417      4.17399         0.469732     -0.262684      0.477508
      7.69029      9.96578      5.44175         0.125518      0.098149     -0.106504
      7.69029      6.08982      5.44175         0.125518     -0.098149     -0.106504
      2.48135     13.83854      7.56202        -0.318393      0.097612      0.495579
      2.48135      2.21706      7.56202        -0.318393     -0.097612      0.495579
      1.11490     14.30771      8.16660         0.434930     -0.322737      0.244941
      1.11490      1.74789      8.16660         0.434930      0.322737      0.244941
      7.60756     10.21305      7.97229        -0.268255      0.012609      0.228326
      7.60756      5.84255      7.97229        -0.268255     -0.012609      0.228326
      6.11847      9.72551      8.11040         0.417829      0.364054      0.344515
      6.11847      6.33009      8.11040         0.417829     -0.364054      0.344515
      0.91181     10.03859      5.13351        -0.004706      0.059937     -0.050768
      0.91181      6.01701      5.13351        -0.004706     -0.059937     -0.050768
      1.20276     11.22504      6.11165         0.029407     -0.018419      0.024548
      1.20276      4.83056      6.11165         0.029407      0.018419      0.024548
      2.52338      8.02780      3.23431        -0.165023      0.000000      0.595161
      3.85305      8.02780      2.41849         0.347878      0.000000     -0.079243
      5.53758      8.02780     11.01463         0.011797      0.000000      0.144410
      6.35946      8.02780      9.66031        -0.033632      0.000000     -0.011287
      6.20417      0.00000      7.40937         0.013319      0.000000      0.456025
      0.96662      0.00000     10.79125         0.151013      0.000000      0.579677
      5.67477      0.00000      8.92605         0.167597      0.000000     -0.018661
      1.52099      0.00000      9.31959         0.317053      0.000000      0.006337
      1.54314      2.45686      4.13508         0.219323     -0.060718      0.128924
      1.54314     13.59874      4.13508         0.219323      0.060718      0.128924
      0.71858      1.93390      2.88896         0.109682      0.407742      0.171431
      0.71858     14.12170      2.88896         0.109682     -0.407742      0.171431
      4.71447     13.83253     10.65863        -0.262046     -0.001348      0.476159
      4.71447      2.22307     10.65863        -0.262046      0.001348      0.476159
      6.09120     14.33061     10.06837        -0.293999      0.055910      0.069851
      6.09120      1.72499     10.06837        -0.293999     -0.055910      0.069851
      9.18550     10.21988     10.27583         0.147372      0.068973     -0.047376
      9.18550      5.83572     10.27583         0.147372     -0.068973     -0.047376
      1.09022      9.70339     10.13403        -0.297717      0.048116     -0.116924
      1.09022      6.35221     10.13403        -0.297717     -0.048116     -0.116924
      7.48854      2.00588      3.20426         0.042998      0.097436     -0.074230
      7.48854     14.04972      3.20426         0.042998     -0.097436     -0.074230
      7.20247      3.20259      2.23263         0.257447     -0.073109      0.545102
      7.20247     12.85301      2.23263         0.257447      0.073109      0.545102
      5.93134      0.00000      5.08106         0.090439      0.000000      0.600036
      4.52940      0.00000      5.94279         0.499898      0.000000      0.207643
 -----------------------------------------------------------------------------------
    total drift:                                0.011345      0.000000     -0.003730


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -656.4249227172 eV

  energy  without entropy=     -656.3226185135  energy(sigma->0) =     -656.37377062
 
 d Force = 0.1127709E+01[ 0.761E-02, 0.225E+01]  d Energy = 0.1109180E+01 0.185E-01
 d Force = 0.2653946E+03[ 0.264E+03, 0.267E+03]  d Ewald  = 0.2653073E+03 0.873E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -1.109180  1 .order   -1.127709   -2.247808   -0.007610
  (g-gl).g = 0.268E+01      g.g   = 0.263E+01  gl.gl    = 0.543E+01
 g(Force)  = 0.263E+01   g(Stress)= 0.000E+00 ortho     =-0.534E-01
 gamma     =   0.49400
 trial     =   0.86343
 opt step  =   0.86652  (harmonic =   0.86637) maximal distance =0.05446073
 next E    =  -656.424936   (d E  =  -1.10919)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.2337691E-03  (-0.4087093E-03)
 number of electron     559.9999912 magnetization 
 augmentation part       34.3284870 magnetization 

  free energy =  -0.646688600956E+03  energy without entropy=  -0.646586398812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1635241E-02  (-0.7517670E-03)
 number of electron     559.9999912 magnetization 
 augmentation part       34.2837753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0908
  0.0908

  free energy =  -0.646690236197E+03  energy without entropy=  -0.646584649993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1426895E-02  (-0.9411921E-03)
 number of electron     559.9999912 magnetization 
 augmentation part       34.3278085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0988
  0.1478  0.0498

  free energy =  -0.646688809302E+03  energy without entropy=  -0.646588670958E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.7474494E-04  (-0.2587979E-03)
 number of electron     559.9999912 magnetization 
 augmentation part       34.3278085 magnetization 

  free energy =  -0.646688734557E+03  energy without entropy=  -0.646587079806E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.7996       2 -38.9249       3 -38.9005       4 -38.9005       5 -39.3244
       6 -37.6272       7 -37.5547       8 -37.5547       9 -41.9453      10 -41.9453
      11 -45.7580      12 -45.7580      13 -45.2476      14 -45.2421      15 -45.7860
      16 -45.7860      17-100.5380      18-100.5380      19-100.3314      20-100.3314
      21 -96.5411      22 -96.5411      23 -96.4984      24 -96.4984      25 -97.5053
      26 -97.6103      27 -97.4176      28 -97.4176      29 -96.5755      30 -95.2562
      31 -95.5859      32 -95.5859      33 -80.1160      34 -80.1160      35 -80.2525
      36 -80.2525      37 -80.2799      38 -80.2799      39 -80.2182      40 -80.2182
      41 -80.1209      42 -80.1209      43 -80.2986      44 -80.2986      45 -79.6684
      46 -79.6684      47 -79.1488      48 -79.1488      49 -80.5603      50 -78.1757
      51 -78.1757      52 -80.5978      53 -80.5978      54 -81.3320      55 -81.3320
      56 -78.9041      57 -78.9041      58 -76.7281      59 -76.6440      60 -76.6440
      61 -76.5810      62 -76.5810      63 -76.6349      64 -76.6349      65 -76.6535
      66 -76.6535      67 -76.6569      68 -76.6569      69 -76.6879      70 -76.6879
      71 -76.3292      72 -76.3292      73 -76.2609      74 -76.2609      75 -81.7952
      76 -80.4349      77 -81.8477      78 -77.9734      79 -77.9734      80 -81.8705
      81 -81.8705      82 -81.8165      83 -81.8165      84 -77.7295      85 -77.7295
      86 -79.1656      87 -43.0827      88 -44.4068      89 -40.3065      90 -40.3065
      91 -42.0722      92 -42.0722      93 -42.9691      94 -42.9691      95 -43.9273
      96 -43.9273      97 -44.5997      98 -44.5997      99 -44.3406     100 -44.3406
     101 -42.2756     102 -42.2756     103 -42.8984     104 -42.8984     105 -41.1116
     106 -40.6261     107 -45.5358     108 -45.3644     109 -42.4181     110 -45.7666
     111 -44.5241     112 -45.4510     113 -41.7860     114 -41.7860     115 -40.7370
     116 -40.7370     117 -45.5928     118 -45.5928     119 -44.8231     120 -44.8231
     121 -45.3607     122 -45.3607     123 -44.7191     124 -44.7191     125 -41.2098
     126 -41.2098     127 -40.4875     128 -40.4875     129 -41.5576     130 -42.6823
 
 
 
 E-fermi :  -2.5442     XC(G=0):  -4.2192     alpha+bet : -3.1975

 Fermi energy:        -2.5441785844

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0438      2.00000
      2     -31.6614      2.00000
      3     -31.6295      2.00000
      4     -31.6294      2.00000
      5     -30.5138      2.00000
      6     -30.3597      2.00000
      7     -30.2832      2.00000
      8     -30.2831      2.00000
      9     -28.8198      2.00000
     10     -28.8139      2.00000
     11     -28.5847      2.00000
     12     -28.5790      2.00000
     13     -26.5467      2.00000
     14     -26.4171      2.00000
     15     -26.4021      2.00000
     16     -26.4009      2.00000
     17     -26.2538      2.00000
     18     -26.2436      2.00000
     19     -25.8011      2.00000
     20     -25.7905      2.00000
     21     -25.1623      2.00000
     22     -25.1593      2.00000
     23     -25.1271      2.00000
     24     -25.1226      2.00000
     25     -25.0780      2.00000
     26     -25.0733      2.00000
     27     -25.0144      2.00000
     28     -24.9204      2.00000
     29     -24.8372      2.00000
     30     -24.8266      2.00000
     31     -24.7817      2.00000
     32     -24.7790      2.00000
     33     -24.7017      2.00000
     34     -24.6874      2.00000
     35     -24.5017      2.00000
     36     -24.4634      2.00000
     37     -24.4022      2.00000
     38     -24.3573      2.00000
     39     -23.9600      2.00000
     40     -23.9487      2.00000
     41     -23.6197      2.00000
     42     -23.6158      2.00000
     43     -23.4398      2.00000
     44     -22.6112      2.00000
     45     -22.6067      2.00000
     46     -22.5835      2.00000
     47     -22.5801      2.00000
     48     -22.2552      2.00000
     49     -22.2511      2.00000
     50     -21.5751      2.00000
     51     -21.2263      2.00000
     52     -21.1970      2.00000
     53     -21.1819      2.00000
     54     -21.1568      2.00000
     55     -20.9938      2.00000
     56     -20.9908      2.00000
     57     -20.9060      2.00000
     58     -20.9058      2.00000
     59     -20.4839      2.00000
     60     -20.4824      2.00000
     61     -20.4379      2.00000
     62     -20.4351      2.00000
     63     -17.1694      2.00000
     64     -17.1071      2.00000
     65     -17.0978      2.00000
     66     -16.9830      2.00000
     67     -16.2148      2.00000
     68     -15.6123      2.00000
     69     -15.5923      2.00000
     70     -15.4884      2.00000
     71     -15.4631      2.00000
     72     -15.3625      2.00000
     73     -15.2413      2.00000
     74     -15.2203      2.00000
     75     -15.2094      2.00000
     76     -15.1941      2.00000
     77     -15.1876      2.00000
     78     -15.1198      2.00000
     79     -15.1118      2.00000
     80     -15.0445      2.00000
     81     -14.9989      2.00000
     82     -14.9532      2.00000
     83     -14.8583      2.00000
     84     -14.7730      2.00000
     85     -14.7486      2.00000
     86     -14.5627      2.00000
     87     -14.5059      2.00000
     88     -14.3633      2.00000
     89     -14.2112      2.00000
     90     -14.1620      2.00000
     91     -14.1110      2.00000
     92     -14.0558      2.00000
     93     -14.0301      2.00000
     94     -13.9926      2.00000
     95     -13.9882      2.00000
     96     -13.8967      2.00000
     97     -13.8528      2.00000
     98     -13.8277      2.00000
     99     -13.8255      2.00000
    100     -13.8161      2.00000
    101     -13.8058      2.00000
    102     -13.8015      2.00000
    103     -13.7576      2.00000
    104     -13.7575      2.00000
    105     -13.4447      2.00000
    106     -13.3935      2.00000
    107     -12.8801      2.00000
    108     -12.8349      2.00000
    109     -12.7825      2.00000
    110     -12.7579      2.00000
    111     -12.6947      2.00000
    112     -12.5417      2.00000
    113     -12.5226      2.00000
    114     -12.3622      2.00000
    115     -12.3104      2.00000
    116     -12.0782      2.00000
    117     -12.0610      2.00000
    118     -12.0551      2.00000
    119     -11.7631      2.00000
    120     -11.7578      2.00000
    121     -11.6001      2.00000
    122     -11.5725      2.00000
    123     -11.3321      2.00000
    124     -11.3071      2.00000
    125     -11.2107      2.00000
    126     -11.1060      2.00000
    127     -11.1038      2.00000
    128     -11.0257      2.00000
    129     -11.0084      2.00000
    130     -10.9317      2.00000
    131     -10.9184      2.00000
    132     -10.9153      2.00000
    133     -10.8928      2.00000
    134     -10.8785      2.00000
    135     -10.5739      2.00000
    136     -10.5488      2.00000
    137     -10.5145      2.00000
    138     -10.4490      2.00000
    139     -10.4247      2.00000
    140     -10.3321      2.00000
    141     -10.3066      2.00000
    142     -10.2759      2.00000
    143     -10.2414      2.00000
    144     -10.2328      2.00000
    145     -10.2100      2.00000
    146      -9.8826      2.00000
    147      -9.7721      2.00000
    148      -9.5818      2.00000
    149      -9.4088      2.00000
    150      -9.3928      2.00000
    151      -9.2289      2.00000
    152      -9.1705      2.00000
    153      -9.1497      2.00000
    154      -9.1059      2.00000
    155      -8.9912      2.00000
    156      -8.9756      2.00000
    157      -8.9342      2.00000
    158      -8.8945      2.00000
    159      -8.8702      2.00000
    160      -8.8514      2.00000
    161      -8.7842      2.00000
    162      -8.7395      2.00000
    163      -8.7363      2.00000
    164      -8.7121      2.00000
    165      -8.6847      2.00000
    166      -8.5842      2.00000
    167      -8.5358      2.00000
    168      -8.4707      2.00000
    169      -8.4582      2.00000
    170      -8.4223      2.00000
    171      -8.4041      2.00000
    172      -8.3708      2.00000
    173      -8.3171      2.00000
    174      -8.2621      2.00000
    175      -8.2447      2.00000
    176      -8.1968      2.00000
    177      -8.1442      2.00000
    178      -8.1141      2.00000
    179      -8.0862      2.00000
    180      -8.0121      2.00000
    181      -7.9800      2.00000
    182      -7.9702      2.00000
    183      -7.8947      2.00000
    184      -7.8811      2.00000
    185      -7.8551      2.00000
    186      -7.8500      2.00000
    187      -7.8206      2.00000
    188      -7.7735      2.00000
    189      -7.7479      2.00000
    190      -7.6622      2.00000
    191      -7.6171      2.00000
    192      -7.5880      2.00000
    193      -7.5759      2.00000
    194      -7.5128      2.00000
    195      -7.5021      2.00000
    196      -7.5016      2.00000
    197      -7.4518      2.00000
    198      -7.3648      2.00000
    199      -7.3448      2.00000
    200      -7.2443      2.00000
    201      -7.1579      2.00000
    202      -6.9044      2.00000
    203      -6.7873      2.00000
    204      -6.7569      2.00000
    205      -6.6356      2.00000
    206      -6.5118      2.00000
    207      -6.5053      2.00000
    208      -6.4950      2.00000
    209      -6.3869      2.00000
    210      -6.2978      2.00000
    211      -6.2407      2.00000
    212      -6.1901      2.00000
    213      -6.1886      2.00000
    214      -6.0816      2.00000
    215      -6.0214      2.00000
    216      -5.9089      2.00000
    217      -5.7917      2.00000
    218      -5.5456      2.00000
    219      -5.5174      2.00000
    220      -5.4859      2.00000
    221      -5.4760      2.00000
    222      -5.4255      2.00000
    223      -5.3982      2.00000
    224      -5.3597      2.00000
    225      -5.3404      2.00000
    226      -5.3065      2.00000
    227      -5.2862      2.00000
    228      -5.2321      2.00000
    229      -5.2135      2.00000
    230      -5.1018      2.00000
    231      -5.0749      2.00000
    232      -5.0696      2.00000
    233      -4.9711      2.00000
    234      -4.9632      2.00000
    235      -4.9371      2.00000
    236      -4.9211      2.00000
    237      -4.8733      2.00000
    238      -4.8732      2.00000
    239      -4.8310      2.00000
    240      -4.7531      2.00000
    241      -4.7173      2.00000
    242      -4.6850      2.00000
    243      -4.6653      2.00000
    244      -4.6625      2.00000
    245      -4.6444      2.00000
    246      -4.6186      2.00000
    247      -4.5270      2.00000
    248      -4.4738      2.00000
    249      -4.4659      2.00000
    250      -4.4421      2.00000
    251      -4.3999      2.00000
    252      -4.3816      2.00000
    253      -4.3600      2.00000
    254      -4.3237      2.00000
    255      -4.2596      2.00000
    256      -4.2181      2.00000
    257      -4.1733      2.00000
    258      -4.1355      2.00000
    259      -3.8376      2.00000
    260      -3.6470      2.00000
    261      -3.5111      2.00000
    262      -3.2930      2.00000
    263      -3.2859      2.00000
    264      -3.1817      2.00000
    265      -3.1490      2.00000
    266      -3.0796      2.00000
    267      -2.9474      2.00000
    268      -2.8517      2.00000
    269      -2.8072      2.00000
    270      -2.7656      2.00000
    271      -2.7542      2.00000
    272      -2.7306      2.00000
    273      -2.7128      2.00000
    274      -2.7004      1.99999
    275      -2.6686      1.99957
    276      -2.6380      1.99206
    277      -2.6109      1.94084
    278      -2.6040      1.90934
    279      -2.5718      1.56559
    280      -2.5353      0.80178
    281      -2.5197      0.48933
    282      -2.5127      0.37359
    283      -2.4679      0.03087
    284      -1.5224      0.00000
    285      -1.4286      0.00000
    286      -1.3552      0.00000
    287      -1.0589      0.00000
    288      -0.7746      0.00000
    289      -0.5315      0.00000
    290      -0.5117      0.00000
    291      -0.3490      0.00000
    292      -0.1131      0.00000
    293       0.0615      0.00000
    294       0.4127      0.00000
    295       0.5090      0.00000
    296       0.5313      0.00000
    297       0.6263      0.00000
    298       1.0589      0.00000
    299       1.1228      0.00000
    300       1.3009      0.00000
    301       1.5326      0.00000
    302       1.5544      0.00000
    303       1.5915      0.00000
    304       1.6908      0.00000
    305       1.7065      0.00000
    306       1.7834      0.00000
    307       1.8425      0.00000
    308       1.8810      0.00000
    309       2.0006      0.00000
    310       2.1165      0.00000
    311       2.1753      0.00000
    312       2.1760      0.00000
    313       2.2238      0.00000
    314       2.2691      0.00000
    315       2.3148      0.00000
    316       2.3931      0.00000
    317       2.4549      0.00000
    318       2.5310      0.00000
    319       2.5697      0.00000
    320       2.6098      0.00000
    321       2.6754      0.00000
    322       2.7209      0.00000
    323       2.7534      0.00000
    324       2.8061      0.00000
    325       2.8525      0.00000
    326       2.8592      0.00000
    327       2.9011      0.00000
    328       2.9095      0.00000
    329       2.9622      0.00000
    330       2.9978      0.00000
    331       3.0034      0.00000
    332       3.0784      0.00000
    333       3.1093      0.00000
    334       3.1194      0.00000
    335       3.1522      0.00000
    336       3.2660      0.00000
    337       3.3470      0.00000
    338       3.3729      0.00000
    339       3.4215      0.00000
    340       3.4413      0.00000
    341       3.4479      0.00000
    342       3.4991      0.00000
    343       3.5211      0.00000
    344       3.5779      0.00000
    345       3.6270      0.00000
    346       3.6507      0.00000
    347       3.6606      0.00000
    348       3.6901      0.00000
    349       3.7105      0.00000
    350       3.8191      0.00000
    351       3.8240      0.00000
    352       3.8322      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0438      2.00000
      2     -31.6614      2.00000
      3     -31.6295      2.00000
      4     -31.6294      2.00000
      5     -30.5138      2.00000
      6     -30.3597      2.00000
      7     -30.2832      2.00000
      8     -30.2831      2.00000
      9     -28.8194      2.00000
     10     -28.8135      2.00000
     11     -28.5852      2.00000
     12     -28.5794      2.00000
     13     -26.5467      2.00000
     14     -26.4171      2.00000
     15     -26.4022      2.00000
     16     -26.4009      2.00000
     17     -26.2542      2.00000
     18     -26.2440      2.00000
     19     -25.8004      2.00000
     20     -25.7898      2.00000
     21     -25.1616      2.00000
     22     -25.1586      2.00000
     23     -25.1278      2.00000
     24     -25.1233      2.00000
     25     -25.0760      2.00000
     26     -25.0716      2.00000
     27     -25.0143      2.00000
     28     -24.9198      2.00000
     29     -24.8167      2.00000
     30     -24.8136      2.00000
     31     -24.8072      2.00000
     32     -24.8012      2.00000
     33     -24.6965      2.00000
     34     -24.6812      2.00000
     35     -24.5037      2.00000
     36     -24.4643      2.00000
     37     -24.4020      2.00000
     38     -24.3576      2.00000
     39     -23.9600      2.00000
     40     -23.9486      2.00000
     41     -23.6195      2.00000
     42     -23.6156      2.00000
     43     -23.4398      2.00000
     44     -22.6114      2.00000
     45     -22.6070      2.00000
     46     -22.5834      2.00000
     47     -22.5799      2.00000
     48     -22.2550      2.00000
     49     -22.2509      2.00000
     50     -21.5751      2.00000
     51     -21.2260      2.00000
     52     -21.1968      2.00000
     53     -21.1832      2.00000
     54     -21.1581      2.00000
     55     -20.9861      2.00000
     56     -20.9831      2.00000
     57     -20.9132      2.00000
     58     -20.9130      2.00000
     59     -20.4836      2.00000
     60     -20.4821      2.00000
     61     -20.4377      2.00000
     62     -20.4349      2.00000
     63     -17.1941      2.00000
     64     -17.1045      2.00000
     65     -17.0719      2.00000
     66     -16.9827      2.00000
     67     -16.2183      2.00000
     68     -15.6118      2.00000
     69     -15.5908      2.00000
     70     -15.4868      2.00000
     71     -15.4630      2.00000
     72     -15.3618      2.00000
     73     -15.2396      2.00000
     74     -15.2152      2.00000
     75     -15.2030      2.00000
     76     -15.1904      2.00000
     77     -15.1794      2.00000
     78     -15.1203      2.00000
     79     -15.1113      2.00000
     80     -15.0256      2.00000
     81     -14.9993      2.00000
     82     -14.9450      2.00000
     83     -14.8053      2.00000
     84     -14.7669      2.00000
     85     -14.7483      2.00000
     86     -14.6728      2.00000
     87     -14.5146      2.00000
     88     -14.3771      2.00000
     89     -14.2129      2.00000
     90     -14.1655      2.00000
     91     -14.1205      2.00000
     92     -14.0835      2.00000
     93     -14.0303      2.00000
     94     -13.9925      2.00000
     95     -13.9904      2.00000
     96     -13.8967      2.00000
     97     -13.8528      2.00000
     98     -13.8313      2.00000
     99     -13.8258      2.00000
    100     -13.8174      2.00000
    101     -13.8073      2.00000
    102     -13.8026      2.00000
    103     -13.7577      2.00000
    104     -13.7568      2.00000
    105     -13.4362      2.00000
    106     -13.3999      2.00000
    107     -12.8819      2.00000
    108     -12.7989      2.00000
    109     -12.7447      2.00000
    110     -12.7327      2.00000
    111     -12.6973      2.00000
    112     -12.5283      2.00000
    113     -12.4536      2.00000
    114     -12.3855      2.00000
    115     -12.2879      2.00000
    116     -12.1934      2.00000
    117     -12.1009      2.00000
    118     -12.0284      2.00000
    119     -11.7398      2.00000
    120     -11.7202      2.00000
    121     -11.6245      2.00000
    122     -11.6077      2.00000
    123     -11.3252      2.00000
    124     -11.3086      2.00000
    125     -11.2068      2.00000
    126     -11.1035      2.00000
    127     -11.0939      2.00000
    128     -11.0199      2.00000
    129     -10.9981      2.00000
    130     -10.9484      2.00000
    131     -10.9346      2.00000
    132     -10.9123      2.00000
    133     -10.8922      2.00000
    134     -10.8688      2.00000
    135     -10.5387      2.00000
    136     -10.5214      2.00000
    137     -10.5187      2.00000
    138     -10.4473      2.00000
    139     -10.4208      2.00000
    140     -10.3233      2.00000
    141     -10.3226      2.00000
    142     -10.3101      2.00000
    143     -10.2553      2.00000
    144     -10.2479      2.00000
    145     -10.2341      2.00000
    146      -9.8742      2.00000
    147      -9.7660      2.00000
    148      -9.5830      2.00000
    149      -9.3328      2.00000
    150      -9.2847      2.00000
    151      -9.2770      2.00000
    152      -9.2426      2.00000
    153      -9.1862      2.00000
    154      -9.1311      2.00000
    155      -8.9797      2.00000
    156      -8.9442      2.00000
    157      -8.9300      2.00000
    158      -8.9238      2.00000
    159      -8.8584      2.00000
    160      -8.8464      2.00000
    161      -8.7949      2.00000
    162      -8.7482      2.00000
    163      -8.7083      2.00000
    164      -8.6887      2.00000
    165      -8.6760      2.00000
    166      -8.6150      2.00000
    167      -8.6112      2.00000
    168      -8.4772      2.00000
    169      -8.4420      2.00000
    170      -8.4140      2.00000
    171      -8.4039      2.00000
    172      -8.3443      2.00000
    173      -8.3304      2.00000
    174      -8.2924      2.00000
    175      -8.2393      2.00000
    176      -8.1758      2.00000
    177      -8.1755      2.00000
    178      -8.1661      2.00000
    179      -8.0850      2.00000
    180      -8.0093      2.00000
    181      -7.9512      2.00000
    182      -7.9273      2.00000
    183      -7.9233      2.00000
    184      -7.8773      2.00000
    185      -7.8277      2.00000
    186      -7.7999      2.00000
    187      -7.7916      2.00000
    188      -7.7496      2.00000
    189      -7.7352      2.00000
    190      -7.6732      2.00000
    191      -7.6352      2.00000
    192      -7.6294      2.00000
    193      -7.5881      2.00000
    194      -7.5451      2.00000
    195      -7.5309      2.00000
    196      -7.4917      2.00000
    197      -7.4180      2.00000
    198      -7.3642      2.00000
    199      -7.3526      2.00000
    200      -7.2434      2.00000
    201      -7.1576      2.00000
    202      -6.8789      2.00000
    203      -6.7779      2.00000
    204      -6.7577      2.00000
    205      -6.6665      2.00000
    206      -6.5186      2.00000
    207      -6.4958      2.00000
    208      -6.4916      2.00000
    209      -6.4055      2.00000
    210      -6.2948      2.00000
    211      -6.2534      2.00000
    212      -6.1893      2.00000
    213      -6.1874      2.00000
    214      -6.0811      2.00000
    215      -5.9456      2.00000
    216      -5.8542      2.00000
    217      -5.8030      2.00000
    218      -5.5636      2.00000
    219      -5.5017      2.00000
    220      -5.4921      2.00000
    221      -5.4466      2.00000
    222      -5.4392      2.00000
    223      -5.4145      2.00000
    224      -5.3460      2.00000
    225      -5.3430      2.00000
    226      -5.3289      2.00000
    227      -5.3118      2.00000
    228      -5.2240      2.00000
    229      -5.2224      2.00000
    230      -5.1179      2.00000
    231      -5.0892      2.00000
    232      -5.0598      2.00000
    233      -4.9945      2.00000
    234      -4.9582      2.00000
    235      -4.9137      2.00000
    236      -4.9067      2.00000
    237      -4.8740      2.00000
    238      -4.8534      2.00000
    239      -4.8165      2.00000
    240      -4.7785      2.00000
    241      -4.7011      2.00000
    242      -4.6986      2.00000
    243      -4.6826      2.00000
    244      -4.6391      2.00000
    245      -4.6325      2.00000
    246      -4.5929      2.00000
    247      -4.5466      2.00000
    248      -4.4590      2.00000
    249      -4.4503      2.00000
    250      -4.4294      2.00000
    251      -4.4287      2.00000
    252      -4.3950      2.00000
    253      -4.3736      2.00000
    254      -4.3499      2.00000
    255      -4.2970      2.00000
    256      -4.2653      2.00000
    257      -4.1464      2.00000
    258      -4.1396      2.00000
    259      -3.8562      2.00000
    260      -3.6472      2.00000
    261      -3.5165      2.00000
    262      -3.2925      2.00000
    263      -3.2917      2.00000
    264      -3.1807      2.00000
    265      -3.1424      2.00000
    266      -2.9429      2.00000
    267      -2.8538      2.00000
    268      -2.8136      2.00000
    269      -2.8029      2.00000
    270      -2.7510      2.00000
    271      -2.7367      2.00000
    272      -2.7340      2.00000
    273      -2.7241      2.00000
    274      -2.7081      2.00000
    275      -2.6804      1.99988
    276      -2.6400      1.99328
    277      -2.6248      1.97745
    278      -2.5909      1.81384
    279      -2.5832      1.73086
    280      -2.5829      1.72644
    281      -2.5450      1.01773
    282      -2.5275      0.63755
    283      -2.1820      0.00000
    284      -2.1102      0.00000
    285      -1.8988      0.00000
    286      -1.8017      0.00000
    287      -0.7492      0.00000
    288      -0.6652      0.00000
    289      -0.3705      0.00000
    290      -0.2236      0.00000
    291       0.2253      0.00000
    292       0.3768      0.00000
    293       0.4461      0.00000
    294       0.4470      0.00000
    295       0.5654      0.00000
    296       0.6501      0.00000
    297       0.7629      0.00000
    298       0.9137      0.00000
    299       1.0177      0.00000
    300       1.0677      0.00000
    301       1.1152      0.00000
    302       1.2215      0.00000
    303       1.4861      0.00000
    304       1.5989      0.00000
    305       1.6646      0.00000
    306       1.7270      0.00000
    307       1.7533      0.00000
    308       1.8212      0.00000
    309       1.9329      0.00000
    310       1.9855      0.00000
    311       2.0118      0.00000
    312       2.0644      0.00000
    313       2.1742      0.00000
    314       2.2584      0.00000
    315       2.2663      0.00000
    316       2.3386      0.00000
    317       2.4449      0.00000
    318       2.4970      0.00000
    319       2.5055      0.00000
    320       2.6215      0.00000
    321       2.6588      0.00000
    322       2.7413      0.00000
    323       2.7563      0.00000
    324       2.8247      0.00000
    325       2.8279      0.00000
    326       2.8746      0.00000
    327       2.8850      0.00000
    328       2.9862      0.00000
    329       3.0392      0.00000
    330       3.0755      0.00000
    331       3.1152      0.00000
    332       3.1213      0.00000
    333       3.1633      0.00000
    334       3.2053      0.00000
    335       3.2464      0.00000
    336       3.3036      0.00000
    337       3.3093      0.00000
    338       3.3657      0.00000
    339       3.3883      0.00000
    340       3.4177      0.00000
    341       3.4278      0.00000
    342       3.4995      0.00000
    343       3.5266      0.00000
    344       3.5723      0.00000
    345       3.5758      0.00000
    346       3.6442      0.00000
    347       3.6768      0.00000
    348       3.7279      0.00000
    349       3.7387      0.00000
    350       3.7916      0.00000
    351       3.8454      0.00000
    352       3.9303      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.633  -0.392  -0.000  -0.009  -0.001  -0.000  -0.008  -0.001
 -0.392  -1.801  -0.000  -0.008  -0.001  -0.000  -0.008  -0.001
 -0.000  -0.000 -17.391   0.000  -0.000 -17.122   0.000  -0.000
 -0.009  -0.008   0.000 -17.396  -0.000   0.000 -17.127  -0.000
 -0.001  -0.001  -0.000  -0.000 -17.395  -0.000  -0.000 -17.126
 -0.000  -0.000 -17.122   0.000  -0.000 -16.850   0.000  -0.000
 -0.008  -0.008   0.000 -17.127  -0.000   0.000 -16.855  -0.000
 -0.001  -0.001  -0.000  -0.000 -17.126  -0.000  -0.000 -16.854
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.009  -0.000   0.000  -0.009  -0.000   0.000
 -0.002  -0.000   0.000  -0.010   0.001   0.000  -0.010   0.001
 -0.000  -0.000   0.000  -0.001  -0.009   0.000  -0.001  -0.009
 -0.002  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.127  -0.012   0.000   0.129   0.012   0.000   0.000   0.001   0.000   0.001
 -0.007   0.202   0.000   0.124   0.067   0.000  -0.060  -0.059   0.000   0.000  -0.005  -0.004  -0.004
  0.000   0.000   3.409   0.000   0.000  -1.377   0.000   0.000  -0.007   0.046   0.000   0.000   0.000
 -0.127   0.124   0.000   2.914  -0.117   0.000  -0.949   0.108   0.000   0.000   0.033  -0.019  -0.015
 -0.012   0.067   0.000  -0.117   3.053   0.000   0.108  -1.073   0.000   0.000  -0.025   0.011   0.037
  0.000   0.000  -1.377   0.000   0.000   1.357   0.000   0.000   0.006  -0.027   0.000   0.000   0.000
  0.129  -0.060   0.000  -0.949   0.108   0.000   0.994  -0.100   0.000   0.000  -0.014   0.017   0.013
  0.012  -0.059   0.000   0.108  -1.073   0.000  -0.100   1.104   0.000   0.000   0.021   0.004  -0.031
  0.000   0.000  -0.007   0.000   0.000   0.006   0.000   0.000   0.007  -0.001   0.000   0.000   0.000
  0.000   0.000   0.046   0.000   0.000  -0.027   0.000   0.000  -0.001   0.005   0.000   0.000   0.000
  0.001  -0.005   0.000   0.033  -0.025   0.000  -0.014   0.021   0.000   0.000   0.007  -0.001   0.001
  0.000  -0.004   0.000  -0.019   0.011   0.000   0.017   0.004   0.000   0.000  -0.001   0.003   0.001
  0.001  -0.004   0.000  -0.015   0.037   0.000   0.013  -0.031   0.000   0.000   0.001   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1192983
  Edisp (eV):   -9.73640

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  113228.73709112310.07382************    -0.00000    -0.00000   239.33474
  Hartree122308.93719121865.99506************    -0.00000    -0.00000   173.61070
  E(xc)   -2496.67854 -2499.38536 -2495.29346     0.00000     0.00000     0.85310
  Local  ************************228803.73890    -0.00000     0.00000  -402.83498
  n-local  -654.61908  -659.59154  -676.12770    -0.00000    -0.00000    -1.39365
  augment   149.69725   162.22706   152.31457    -0.00000    -0.00000    -0.21127
  Kinetic 10146.50413 10324.85468 10155.63376     0.00000     0.00000    -7.58881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.58096   -11.76531    -8.18521     0.00000    -0.00000     0.47062
  -------------------------------------------------------------------------------------
  Total       5.38612     4.21828   -27.15233     0.00000     0.00000     2.24046
  in kB       2.34211     1.83429   -11.80699     0.00000     0.00000     0.97425
  external pressure =       -2.54 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.760E+02 0.262E-11 0.614E+03   -.763E+02 0.356E-13 -.618E+03   0.355E+00 0.000E+00 0.290E+01   -.706E-01 0.302E-12 0.278E+00
   -.648E+02 -.221E-11 0.610E+02   0.656E+02 -.383E-13 -.643E+02   -.733E+00 0.000E+00 0.247E+01   -.931E-02 -.803E-12 0.228E+00
   0.593E+02 -.623E+02 -.565E+01   -.597E+02 0.619E+02 0.223E+01   0.274E+00 0.370E+00 0.253E+01   -.789E-02 0.238E-01 0.216E+00
   0.593E+02 0.623E+02 -.565E+01   -.597E+02 -.619E+02 0.223E+01   0.274E+00 -.370E+00 0.253E+01   -.789E-02 -.238E-01 0.216E+00
   -.598E+02 0.110E-11 0.705E+02   0.601E+02 -.222E-13 -.738E+02   -.315E+00 0.000E+00 0.252E+01   -.254E-02 -.197E-11 0.201E+00
   0.755E+02 0.482E-12 0.615E+03   -.757E+02 0.240E-13 -.619E+03   0.136E+00 0.000E+00 0.331E+01   0.174E-01 -.239E-11 0.632E-01
   -.600E+02 -.763E+02 0.658E+03   0.602E+02 0.760E+02 -.662E+03   -.300E+00 0.345E+00 0.291E+01   0.998E-01 -.398E-01 0.220E+00
   -.600E+02 0.763E+02 0.658E+03   0.602E+02 -.760E+02 -.662E+03   -.300E+00 -.345E+00 0.291E+01   0.998E-01 0.398E-01 0.220E+00
   0.196E+01 -.375E+01 0.717E+02   -.175E+01 0.296E+01 -.744E+02   -.207E+00 0.510E+00 0.213E+01   -.340E-02 0.134E-01 0.606E-01
   0.196E+01 0.375E+01 0.717E+02   -.175E+01 -.296E+01 -.744E+02   -.207E+00 -.510E+00 0.213E+01   -.340E-02 -.134E-01 0.606E-01
   -.122E+02 -.721E+01 -.318E+03   0.117E+02 0.691E+01 0.315E+03   0.538E+00 0.552E-01 0.300E+01   -.133E-03 -.268E-02 0.309E-01
   -.122E+02 0.721E+01 -.318E+03   0.117E+02 -.691E+01 0.315E+03   0.538E+00 -.552E-01 0.300E+01   -.133E-03 0.268E-02 0.309E-01
   0.103E+02 -.458E-13 -.317E+03   -.109E+02 0.594E-14 0.314E+03   0.741E+00 0.000E+00 0.219E+01   -.829E-02 -.165E-13 0.338E-01
   0.179E+02 -.487E-13 -.316E+03   -.182E+02 0.799E-14 0.314E+03   0.262E+00 0.000E+00 0.220E+01   -.551E-02 -.723E-13 0.316E-01
   -.737E+01 0.835E+01 -.320E+03   0.661E+01 -.776E+01 0.316E+03   0.107E+01 -.172E+00 0.305E+01   0.507E-03 0.576E-02 0.305E-01
   -.737E+01 -.835E+01 -.320E+03   0.661E+01 0.776E+01 0.316E+03   0.107E+01 0.172E+00 0.305E+01   0.507E-03 -.576E-02 0.305E-01
   -.899E+00 -.101E+01 -.463E+03   0.629E+00 -.364E+00 0.459E+03   0.831E+00 0.211E+01 0.284E+01   -.852E-02 0.154E-01 0.154E+00
   -.899E+00 0.101E+01 -.463E+03   0.629E+00 0.364E+00 0.459E+03   0.831E+00 -.211E+01 0.284E+01   -.852E-02 -.154E-01 0.154E+00
   0.622E+01 0.722E+00 -.447E+03   -.577E+01 0.185E+00 0.441E+03   0.576E+00 -.142E+01 0.352E+01   0.623E-04 -.299E-03 0.150E+00
   0.622E+01 -.722E+00 -.447E+03   -.577E+01 -.185E+00 0.441E+03   0.576E+00 0.142E+01 0.352E+01   0.623E-04 0.299E-03 0.150E+00
   0.933E+01 -.456E+00 0.786E+03   -.995E+01 0.756E+00 -.791E+03   0.113E+01 -.153E+01 0.688E+01   -.137E-01 0.185E-01 0.165E+00
   0.933E+01 0.456E+00 0.786E+03   -.995E+01 -.756E+00 -.791E+03   0.113E+01 0.153E+01 0.688E+01   -.137E-01 -.185E-01 0.165E+00
   -.673E+01 -.574E+00 0.781E+03   0.647E+01 0.128E+00 -.784E+03   0.627E-01 0.139E+01 0.455E+01   -.889E-02 -.882E-01 -.331E-01
   -.673E+01 0.574E+00 0.781E+03   0.647E+01 -.128E+00 -.784E+03   0.627E-01 -.139E+01 0.455E+01   -.889E-02 0.882E-01 -.331E-01
   0.524E+02 -.409E-12 0.241E+02   -.526E+02 -.227E-13 -.250E+02   0.235E+00 0.000E+00 0.147E+01   0.244E-01 -.154E-12 0.196E+00
   -.639E+02 0.109E-12 -.339E+03   0.644E+02 0.129E-13 0.339E+03   -.599E+00 0.000E+00 0.105E+01   -.102E-01 -.615E-12 0.174E+00
   -.229E+02 -.765E+02 -.128E+03   0.233E+02 0.768E+02 0.127E+03   -.324E+00 -.326E+00 0.170E+01   0.621E-02 0.124E-01 0.143E+00
   -.229E+02 0.765E+02 -.128E+03   0.233E+02 -.768E+02 0.127E+03   -.324E+00 0.326E+00 0.170E+01   0.621E-02 -.124E-01 0.143E+00
   -.514E+02 -.917E-12 0.509E+03   0.517E+02 -.133E-13 -.511E+03   -.405E+00 0.000E+00 0.256E+01   -.206E-01 -.856E-12 0.863E-01
   0.590E+02 0.739E-12 0.849E+03   -.593E+02 0.138E-13 -.851E+03   0.368E+00 0.000E+00 0.251E+01   0.260E-01 0.114E-11 0.574E-01
   0.134E+02 -.784E+02 0.657E+03   -.138E+02 0.785E+02 -.659E+03   0.658E+00 -.275E+00 0.234E+01   -.419E-01 -.870E-02 0.118E+00
   0.134E+02 0.784E+02 0.657E+03   -.138E+02 -.785E+02 -.659E+03   0.658E+00 0.275E+00 0.234E+01   -.419E-01 0.870E-02 0.118E+00
   -.816E+02 -.194E+03 -.673E+03   0.981E+02 0.228E+03 0.682E+03   -.169E+02 -.341E+02 -.902E+01   0.135E-02 0.216E-02 0.138E+00
   -.816E+02 0.194E+03 -.673E+03   0.981E+02 -.228E+03 0.682E+03   -.169E+02 0.341E+02 -.902E+01   0.135E-02 -.216E-02 0.138E+00
   -.994E+02 0.198E+03 -.666E+03   0.118E+03 -.232E+03 0.675E+03   -.189E+02 0.347E+02 -.911E+01   -.403E-02 0.108E-01 0.144E+00
   -.994E+02 -.198E+03 -.666E+03   0.118E+03 0.232E+03 0.675E+03   -.189E+02 -.347E+02 -.911E+01   -.403E-02 -.108E-01 0.144E+00
   0.207E+03 0.143E+02 -.644E+03   -.248E+03 -.147E+02 0.652E+03   0.405E+02 0.345E+00 -.817E+01   -.184E-02 0.161E-01 0.152E+00
   0.207E+03 -.143E+02 -.644E+03   -.248E+03 0.147E+02 0.652E+03   0.405E+02 -.345E+00 -.817E+01   -.184E-02 -.161E-01 0.152E+00
   -.756E+02 -.173E+03 -.641E+03   0.901E+02 0.203E+03 0.649E+03   -.146E+02 -.311E+02 -.787E+01   -.237E-01 0.686E-02 0.149E+00
   -.756E+02 0.173E+03 -.641E+03   0.901E+02 -.203E+03 0.649E+03   -.146E+02 0.311E+02 -.787E+01   -.237E-01 -.686E-02 0.149E+00
   -.716E+02 0.166E+03 -.663E+03   0.869E+02 -.196E+03 0.672E+03   -.153E+02 0.305E+02 -.984E+01   -.172E-01 0.528E-03 0.145E+00
   -.716E+02 -.166E+03 -.663E+03   0.869E+02 0.196E+03 0.672E+03   -.153E+02 -.305E+02 -.984E+01   -.172E-01 -.528E-03 0.145E+00
   0.201E+03 -.145E+02 -.624E+03   -.241E+03 0.151E+02 0.630E+03   0.395E+02 -.570E+00 -.652E+01   0.562E-02 -.379E-02 0.151E+00
   0.201E+03 0.145E+02 -.624E+03   -.241E+03 -.151E+02 0.630E+03   0.395E+02 0.570E+00 -.652E+01   0.562E-02 0.379E-02 0.151E+00
   -.175E+02 -.495E+02 0.919E+02   0.186E+02 0.550E+02 -.138E+03   -.118E+01 -.558E+01 0.470E+02   -.609E-02 0.188E-01 0.163E+00
   -.175E+02 0.495E+02 0.919E+02   0.186E+02 -.550E+02 -.138E+03   -.118E+01 0.558E+01 0.470E+02   -.609E-02 -.188E-01 0.163E+00
   -.260E+02 0.173E+02 0.118E+03   0.303E+02 -.190E+02 -.165E+03   -.455E+01 0.184E+01 0.493E+02   0.335E-02 0.630E-02 0.165E+00
   -.260E+02 -.173E+02 0.118E+03   0.303E+02 0.190E+02 -.165E+03   -.455E+01 -.184E+01 0.493E+02   0.335E-02 -.630E-02 0.165E+00
   0.608E+02 0.644E-12 -.684E+03   -.330E+02 0.225E-15 0.697E+03   -.283E+02 0.000E+00 -.139E+02   0.293E-01 -.484E-12 0.170E+00
   0.908E+01 0.535E+02 0.210E+02   -.355E+01 -.219E+02 -.198E+02   -.635E+01 -.319E+02 -.186E+01   -.214E-01 0.120E-01 0.160E+00
   0.908E+01 -.535E+02 0.210E+02   -.355E+01 0.219E+02 -.198E+02   -.635E+01 0.319E+02 -.186E+01   -.214E-01 -.120E-01 0.160E+00
   -.111E+03 -.403E+02 -.782E+03   0.127E+03 0.364E+02 0.813E+03   -.167E+02 0.410E+01 -.310E+02   -.810E-02 -.158E-01 0.111E+00
   -.111E+03 0.403E+02 -.782E+03   0.127E+03 -.364E+02 0.813E+03   -.167E+02 -.410E+01 -.310E+02   -.810E-02 0.158E-01 0.111E+00
   -.710E+02 0.313E+02 -.796E+03   0.707E+02 -.227E+02 0.829E+03   0.702E-01 -.903E+01 -.342E+02   -.950E-02 0.274E-01 0.118E+00
   -.710E+02 -.313E+02 -.796E+03   0.707E+02 0.227E+02 0.829E+03   0.702E-01 0.903E+01 -.342E+02   -.950E-02 -.274E-01 0.118E+00
   0.226E+02 0.302E+02 -.121E+02   -.353E+02 -.832E+01 -.140E+02   0.125E+02 -.219E+02 0.258E+02   0.150E-01 0.153E-01 0.177E+00
   0.226E+02 -.302E+02 -.121E+02   -.353E+02 0.832E+01 -.140E+02   0.125E+02 0.219E+02 0.258E+02   0.150E-01 -.153E-01 0.177E+00
   -.224E+02 0.581E-12 0.702E+03   -.134E+01 -.589E-14 -.744E+03   0.235E+02 0.000E+00 0.407E+02   0.707E-01 -.623E-12 0.107E+00
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 -----------------------------------------------------------------------------------------------
   -.366E+02 0.610E-10 -.350E+03   -.739E-12 -.210E-13 0.186E-11   0.366E+02 0.000E+00 0.340E+03   -.106E-01 -.487E-12 0.101E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35952      8.02780      3.02786         0.000556      0.000000     -0.613662
      4.70821      8.02780      5.28506         0.069938      0.000000     -0.590480
      5.59032     12.96805      5.20341         0.021901     -0.008754     -0.665832
      5.59032      3.08755      5.20341         0.021901      0.008754     -0.665832
      0.04022      0.00000      5.21996         0.021693      0.000000     -0.605473
      3.69974      0.00000      2.96097        -0.011069      0.000000     -0.551559
      2.81081      4.94342      3.04954        -0.062411      0.061940     -0.587877
      2.81081     11.11218      3.04954        -0.062411     -0.061940     -0.587877
      9.00588     12.01749      4.07761         0.004914     -0.263815     -0.458527
      9.00588      4.03811      4.07761         0.004914      0.263815     -0.458527
      1.24594     12.01164      8.97165         0.041694     -0.274560     -0.881654
      1.24594      4.04396      8.97165         0.041694      0.274560     -0.881654
      8.38222      0.00000      9.04842         0.115860      0.000000     -0.304235
      3.58466      8.02780      9.04168        -0.071563      0.000000     -0.280793
      5.97511     12.06235      9.03668         0.333081      0.413210     -0.803021
      5.97511      3.99325      9.03668         0.333081     -0.413210     -0.803021
      8.45408     13.30123      7.21546         0.528901      0.735263     -0.850563
      8.45408      2.75437      7.21546         0.528901     -0.735263     -0.850563
      3.70599     10.77757      7.20352         1.014535     -0.527099     -2.252286
      3.70599      5.27803      7.20352         1.014535      0.527099     -2.252286
      9.52087      5.30647      1.11903         0.493070     -1.218737      1.411790
      9.52087     10.74913      1.11903         0.493070      1.218737      1.411790
      4.68305      2.73189      1.14090        -0.210714      0.857377      1.780978
      4.68305     13.32371      1.14090        -0.210714     -0.857377      1.780978
      1.47103      8.02780      5.06971         0.016830      0.000000      0.731665
      7.68423      8.02780      6.36578        -0.078420      0.000000      0.649411
      2.77035     14.26596      5.57631         0.055693     -0.051135      0.829553
      2.77035      1.78964      5.57631         0.055693      0.051135      0.829553
      6.91529      0.00000      3.41253        -0.178183      0.000000      0.709340
      0.71629      0.00000      2.09384         0.007027      0.000000      0.549632
      5.65589      6.23123      2.89143         0.265588     -0.174383      0.493455
      5.65589      9.82437      2.89143         0.265588      0.174383      0.493455
      4.53224     11.88484      7.78512        -0.408652     -0.083963      0.061789
      4.53224      4.17076      7.78512        -0.408652      0.083963      0.061789
      9.29965     12.20180      7.76201        -0.250756      0.020088      0.172152
      9.29965      3.85380      7.76201        -0.250756     -0.020088      0.172152
      7.06736     13.11964      7.70183        -0.117286     -0.025062      0.271211
      7.06736      2.93596      7.70183        -0.117286      0.025062      0.271211
      9.00098     14.62707      7.77005        -0.089440     -0.651214      0.030091
      9.00098      1.42853      7.77005        -0.089440      0.651214      0.030091
      4.23185      9.47242      7.80907        -0.055964      0.514165      0.060548
      4.23185      6.58318      7.80907        -0.055964     -0.514165      0.060548
      2.30235     10.98320      7.63544        -0.274934     -0.030729      0.379467
      2.30235      5.07240      7.63544        -0.274934      0.030729      0.379467
      8.51701     13.38425      5.74455        -0.085715     -0.035126      1.250120
      8.51701      2.67135      5.74455        -0.085715      0.035126      1.250120
      3.85288     10.72356      5.72048        -0.299610      0.120933      2.419595
      3.85288      5.33204      5.72048        -0.299610     -0.120933      2.419595
      1.74974      8.02780      8.23137        -0.515748      0.000000     -0.857651
      7.52467     10.79753      4.93975        -0.814159     -0.253470     -0.485034
      7.52467      5.25807      4.93975        -0.814159      0.253470     -0.485034
      1.96988     13.85992      8.47518        -0.168357      0.181531     -0.805130
      1.96988      2.19568      8.47518        -0.168357     -0.181531     -0.805130
      6.83544     10.25022      8.59465        -0.173566     -0.359644     -0.446901
      6.83544      5.80538      8.59465        -0.173566      0.359644     -0.446901
      0.81807     11.02006      5.24366        -0.135701      0.038374     -0.060080
      0.81807      5.03554      5.24366        -0.135701     -0.038374     -0.060080
      2.88422      8.02780      2.34136        -0.154820      0.000000     -0.685114
      3.87599      3.85901      0.61988        -0.001905      0.085637      0.037181
      3.87599     12.19659      0.61988        -0.001905     -0.085637      0.037181
      8.71001      4.17303      0.63961         0.006041     -0.011832      0.162561
      8.71001     11.88257      0.63961         0.006041      0.011832      0.162561
      1.32856      5.10808      0.70345        -0.134783      0.087287      0.159181
      1.32856     10.94752      0.70345        -0.134783     -0.087287      0.159181
      9.01604      6.56645      0.63150        -0.515379      1.189900     -0.295871
      9.01604      9.48915      0.63150        -0.515379     -1.189900     -0.295871
      4.18891      1.47441      0.60452        -0.360229     -0.995224     -0.411773
      4.18891     14.58119      0.60452        -0.360229      0.995224     -0.411773
      6.09632      2.93675      0.78342         0.624119      0.058742      0.064124
      6.09632     13.11885      0.78342         0.624119     -0.058742      0.064124
      9.48554      5.34352      2.69519         0.045962      0.380423     -1.282970
      9.48554     10.71208      2.69519         0.045962     -0.380423     -1.282970
      4.53976      2.69456      2.68288        -0.009648      0.029453     -0.909062
      4.53976     13.36104      2.68288        -0.009648     -0.029453     -0.909062
      5.45866      8.02780     10.04630        -0.291503      0.000000     -0.018371
      6.51941      0.00000      8.43901        -0.729104      0.000000     -1.022245
      0.71358      0.00000      9.86427        -0.668905      0.000000     -0.214558
      0.86784      2.74851      3.48752        -0.367680     -0.616596     -0.442052
      0.86784     13.30709      3.48752        -0.367680      0.616596     -0.442052
      5.23786     13.84461      9.84282         0.794690     -0.263958     -0.123445
      5.23786      2.21099      9.84282         0.794690      0.263958     -0.123445
      0.37636     10.26331      9.69312         0.390963      0.000583      0.557705
      0.37636      5.79229      9.69312         0.390963     -0.000583      0.557705
      7.57459      2.99348      3.15509        -0.507254     -0.119966     -0.730123
      7.57459     13.06212      3.15509        -0.507254      0.119966     -0.730123
      5.51884      0.00000      6.04932        -0.035893      0.000000     -0.572907
      1.65685      8.02780      7.20620         0.051749      0.000000      0.382056
      0.83093      8.02780      8.56870         0.282946      0.000000     -0.092509
      6.83330     10.47141      4.17390         0.471249      0.263576      0.479345
      6.83330      5.58419      4.17390         0.471249     -0.263576      0.479345
      7.69031      9.96576      5.44173         0.125690      0.098855     -0.107274
      7.69031      6.08984      5.44173         0.125690     -0.098855     -0.107274
      2.48134     13.83855      7.56197        -0.318211      0.098178      0.495519
      2.48134      2.21705      7.56197        -0.318211     -0.098178      0.495519
      1.11489     14.30770      8.16656         0.436870     -0.323623      0.246126
      1.11489      1.74790      8.16656         0.436870      0.323623      0.246126
      7.60754     10.21305      7.97228        -0.269024      0.012370      0.228759
      7.60754      5.84255      7.97228        -0.269024     -0.012370      0.228759
      6.11847      9.72552      8.11037         0.419306      0.364651      0.345559
      6.11847      6.33008      8.11037         0.419306     -0.364651      0.345559
      0.91180     10.03859      5.13347        -0.004459      0.059305     -0.050638
      0.91180      6.01701      5.13347        -0.004459     -0.059305     -0.050638
      1.20277     11.22505      6.11166         0.029407     -0.018525      0.023640
      1.20277      4.83055      6.11166         0.029407      0.018525      0.023640
      2.52346      8.02780      3.23428        -0.166045      0.000000      0.595615
      3.85299      8.02780      2.41850         0.349846      0.000000     -0.080017
      5.53757      8.02780     11.01468         0.012865      0.000000      0.142613
      6.35942      8.02780      9.66029        -0.034632      0.000000     -0.011704
      6.20413      0.00000      7.40925         0.012944      0.000000      0.454466
      0.96660      0.00000     10.79131         0.152150      0.000000      0.577398
      5.67475      0.00000      8.92606         0.166931      0.000000     -0.020501
      1.52097      0.00000      9.31960         0.317096      0.000000      0.005650
      1.54314      2.45686      4.13505         0.219966     -0.060830      0.129318
      1.54314     13.59874      4.13505         0.219966      0.060830      0.129318
      0.71858      1.93389      2.88891         0.109805      0.408262      0.171955
      0.71858     14.12171      2.88891         0.109805     -0.408262      0.171955
      4.71444     13.83252     10.65865        -0.261497     -0.000878      0.475406
      4.71444      2.22308     10.65865        -0.261497      0.000878      0.475406
      6.09122     14.33067     10.06838        -0.301140      0.052299      0.066982
      6.09122      1.72493     10.06838        -0.301140     -0.052299      0.066982
      9.18549     10.21990     10.27585         0.149249      0.068625     -0.048844
      9.18549      5.83570     10.27585         0.149249     -0.068625     -0.048844
      1.09024      9.70334     10.13405        -0.303812      0.052313     -0.120083
      1.09024      6.35226     10.13405        -0.303812     -0.052313     -0.120083
      7.48854      2.00586      3.20423         0.043381      0.097770     -0.074329
      7.48854     14.04974      3.20423         0.043381     -0.097770     -0.074329
      7.20248      3.20260      2.23261         0.258919     -0.073800      0.546811
      7.20248     12.85300      2.23261         0.258919      0.073800      0.546811
      5.93139      0.00000      5.08101         0.091149      0.000000      0.600564
      4.52940      0.00000      5.94279         0.500887      0.000000      0.208272
 -----------------------------------------------------------------------------------
    total drift:                               -0.004826      0.000000      0.049732


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -656.4251324656 eV

  energy  without entropy=     -656.3234777138  energy(sigma->0) =     -656.37430509
 
 d Force = 0.2120771E-04[ 0.152E-04, 0.272E-04]  d Energy = 0.2097485E-03-0.189E-03
 d Force = 0.9438261E+00[ 0.944E+00, 0.944E+00]  d Ewald  = 0.9438265E+00-0.456E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6631840E+00  (-0.6142303E+01)
 number of electron     559.9999949 magnetization 
 augmentation part       34.4464488 magnetization 

  free energy =  -0.647351993326E+03  energy without entropy=  -0.647281886718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4259440E+00  (-0.4729253E+00)
 number of electron     559.9999953 magnetization 
 augmentation part       34.0543412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2493
  0.2493

  free energy =  -0.647777937289E+03  energy without entropy=  -0.647716191205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.7931584E-01  (-0.1124860E+01)
 number of electron     559.9999944 magnetization 
 augmentation part       34.3543350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3767
  0.6460  0.1074

  free energy =  -0.647857253128E+03  energy without entropy=  -0.647768939604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3564049E-01  (-0.5751491E+00)
 number of electron     559.9999948 magnetization 
 augmentation part       34.8808546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3377
  0.7743  0.1194  0.1194

  free energy =  -0.647821612643E+03  energy without entropy=  -0.647779903834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3081770E+00  (-0.3863494E+00)
 number of electron     559.9999947 magnetization 
 augmentation part       34.3746174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3603
  0.9135  0.2685  0.1012  0.1578

  free energy =  -0.647513435620E+03  energy without entropy=  -0.647447812088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3225528E-01  (-0.1772436E-01)
 number of electron     559.9999949 magnetization 
 augmentation part       34.3995741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4076
  0.8546  0.6366  0.3017  0.1410  0.1043

  free energy =  -0.647481180337E+03  energy without entropy=  -0.647402163206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4543871E-02  (-0.8794780E-02)
 number of electron     559.9999948 magnetization 
 augmentation part       34.3636251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5046
  1.0957  1.0957  0.1040  0.1407  0.2959  0.2959

  free energy =  -0.647476636465E+03  energy without entropy=  -0.647392148363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2068181E-02  (-0.6937172E-02)
 number of electron     559.9999950 magnetization 
 augmentation part       34.3438771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5872
  1.3903  1.3903  0.5128  0.3412  0.1040  0.1416  0.2302

  free energy =  -0.647474568284E+03  energy without entropy=  -0.647391156828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1593777E-02  (-0.3841508E-02)
 number of electron     559.9999949 magnetization 
 augmentation part       34.3566351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6329
  2.0855  1.1186  0.7104  0.1040  0.1415  0.3613  0.3124  0.2293

  free energy =  -0.647472974507E+03  energy without entropy=  -0.647391577651E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3521351E-03  (-0.3269239E-02)
 number of electron     559.9999949 magnetization 
 augmentation part       34.3542812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6474
  2.3765  0.8999  0.8999  0.6165  0.1040  0.1415  0.3135  0.2613  0.2138

  free energy =  -0.647472622372E+03  energy without entropy=  -0.647382950363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.9047288E-03  (-0.1849766E-02)
 number of electron     559.9999949 magnetization 
 augmentation part       34.3578580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  2.4952  0.9992  0.9992  0.6874  0.4984  0.1040  0.1414  0.2974  0.2641  0.2128

  free energy =  -0.647471717643E+03  energy without entropy=  -0.647389155071E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1752483E-03  (-0.4903981E-03)
 number of electron     559.9999949 magnetization 
 augmentation part       34.3578580 magnetization 

  free energy =  -0.647471542395E+03  energy without entropy=  -0.647386436711E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.8201       2 -39.0051       3 -38.9239       4 -38.9239       5 -39.3419
       6 -37.6016       7 -37.5913       8 -37.5913       9 -41.9733      10 -41.9733
      11 -45.6787      12 -45.6787      13 -45.1806      14 -45.1758      15 -45.7355
      16 -45.7355      17-100.6069      18-100.6069      19-100.4355      20-100.4355
      21 -96.5264      22 -96.5264      23 -96.4365      24 -96.4365      25 -97.5717
      26 -97.6416      27 -97.4671      28 -97.4671      29 -96.6382      30 -95.2572
      31 -95.6469      32 -95.6469      33 -80.1964      34 -80.1964      35 -80.3271
      36 -80.3271      37 -80.3068      38 -80.3068      39 -80.3095      40 -80.3095
      41 -80.2039      42 -80.2039      43 -80.2961      44 -80.2961      45 -79.7527
      46 -79.7527      47 -79.4022      48 -79.4022      49 -80.5590      50 -78.1597
      51 -78.1597      52 -80.5925      53 -80.5925      54 -81.3959      55 -81.3959
      56 -78.9411      57 -78.9411      58 -76.8211      59 -76.5614      60 -76.5614
      61 -76.5333      62 -76.5333      63 -76.5453      64 -76.5453      65 -76.5732
      66 -76.5732      67 -76.5623      68 -76.5623      69 -76.5982      70 -76.5982
      71 -76.4442      72 -76.4442      73 -76.2011      74 -76.2011      75 -81.7296
      76 -80.4014      77 -81.7651      78 -78.0614      79 -78.0614      80 -81.8567
      81 -81.8567      82 -81.8059      83 -81.8059      84 -77.7986      85 -77.7986
      86 -79.1554      87 -43.1152      88 -44.4099      89 -40.2699      90 -40.2699
      91 -42.0342      92 -42.0342      93 -42.9512      94 -42.9512      95 -43.9770
      96 -43.9770      97 -44.6672      98 -44.6672      99 -44.4647     100 -44.4647
     101 -42.3221     102 -42.3221     103 -42.9405     104 -42.9405     105 -41.0999
     106 -40.7247     107 -45.4287     108 -45.3124     109 -42.3630     110 -45.5569
     111 -44.4816     112 -45.3658     113 -41.8233     114 -41.8233     115 -40.8584
     116 -40.8584     117 -45.4579     118 -45.4579     119 -44.8395     120 -44.8395
     121 -45.3513     122 -45.3513     123 -44.7178     124 -44.7178     125 -41.2820
     126 -41.2820     127 -40.5990     128 -40.5990     129 -41.5106     130 -42.6900
 
 
 
 E-fermi :  -2.4777     XC(G=0):  -4.2319     alpha+bet : -3.1975

 Fermi energy:        -2.4776503889

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0618      2.00000
      2     -31.7413      2.00000
      3     -31.6531      2.00000
      4     -31.6530      2.00000
      5     -30.5349      2.00000
      6     -30.3350      2.00000
      7     -30.3200      2.00000
      8     -30.3200      2.00000
      9     -28.9142      2.00000
     10     -28.9081      2.00000
     11     -28.7141      2.00000
     12     -28.7085      2.00000
     13     -26.4063      2.00000
     14     -26.3605      2.00000
     15     -26.3456      2.00000
     16     -26.3219      2.00000
     17     -26.2443      2.00000
     18     -26.2346      2.00000
     19     -25.9036      2.00000
     20     -25.8862      2.00000
     21     -25.1080      2.00000
     22     -25.1019      2.00000
     23     -25.0774      2.00000
     24     -25.0735      2.00000
     25     -25.0406      2.00000
     26     -25.0377      2.00000
     27     -25.0350      2.00000
     28     -24.9095      2.00000
     29     -24.8667      2.00000
     30     -24.8313      2.00000
     31     -24.8017      2.00000
     32     -24.7886      2.00000
     33     -24.7730      2.00000
     34     -24.7729      2.00000
     35     -24.6079      2.00000
     36     -24.5789      2.00000
     37     -24.5313      2.00000
     38     -24.4912      2.00000
     39     -24.3078      2.00000
     40     -24.2906      2.00000
     41     -23.6488      2.00000
     42     -23.6449      2.00000
     43     -23.4274      2.00000
     44     -22.6762      2.00000
     45     -22.6735      2.00000
     46     -22.5660      2.00000
     47     -22.5611      2.00000
     48     -22.3497      2.00000
     49     -22.3458      2.00000
     50     -21.6420      2.00000
     51     -21.0798      2.00000
     52     -21.0480      2.00000
     53     -20.9895      2.00000
     54     -20.9632      2.00000
     55     -20.9159      2.00000
     56     -20.9135      2.00000
     57     -20.8641      2.00000
     58     -20.8627      2.00000
     59     -20.6286      2.00000
     60     -20.6275      2.00000
     61     -20.4755      2.00000
     62     -20.4739      2.00000
     63     -17.2210      2.00000
     64     -17.1529      2.00000
     65     -17.1401      2.00000
     66     -17.0317      2.00000
     67     -16.2933      2.00000
     68     -15.6392      2.00000
     69     -15.6136      2.00000
     70     -15.5533      2.00000
     71     -15.5063      2.00000
     72     -15.4553      2.00000
     73     -15.2910      2.00000
     74     -15.2701      2.00000
     75     -15.2476      2.00000
     76     -15.2399      2.00000
     77     -15.2274      2.00000
     78     -15.1463      2.00000
     79     -15.1356      2.00000
     80     -15.0999      2.00000
     81     -15.0620      2.00000
     82     -15.0137      2.00000
     83     -14.9419      2.00000
     84     -14.8437      2.00000
     85     -14.7638      2.00000
     86     -14.6580      2.00000
     87     -14.4095      2.00000
     88     -14.3122      2.00000
     89     -14.1945      2.00000
     90     -14.1482      2.00000
     91     -14.1267      2.00000
     92     -14.0729      2.00000
     93     -14.0476      2.00000
     94     -14.0170      2.00000
     95     -14.0126      2.00000
     96     -13.8725      2.00000
     97     -13.8629      2.00000
     98     -13.8557      2.00000
     99     -13.8431      2.00000
    100     -13.8402      2.00000
    101     -13.8285      2.00000
    102     -13.7992      2.00000
    103     -13.7974      2.00000
    104     -13.7963      2.00000
    105     -13.5123      2.00000
    106     -13.4534      2.00000
    107     -12.9591      2.00000
    108     -12.9220      2.00000
    109     -12.8562      2.00000
    110     -12.8349      2.00000
    111     -12.6999      2.00000
    112     -12.6171      2.00000
    113     -12.5974      2.00000
    114     -12.3921      2.00000
    115     -12.3830      2.00000
    116     -12.2009      2.00000
    117     -12.1636      2.00000
    118     -12.1624      2.00000
    119     -11.8149      2.00000
    120     -11.8141      2.00000
    121     -11.6488      2.00000
    122     -11.6249      2.00000
    123     -11.3085      2.00000
    124     -11.2276      2.00000
    125     -11.1943      2.00000
    126     -11.1933      2.00000
    127     -11.1317      2.00000
    128     -11.0424      2.00000
    129     -11.0354      2.00000
    130     -10.9689      2.00000
    131     -10.9640      2.00000
    132     -10.9411      2.00000
    133     -10.9304      2.00000
    134     -10.8856      2.00000
    135     -10.6078      2.00000
    136     -10.5972      2.00000
    137     -10.5277      2.00000
    138     -10.5109      2.00000
    139     -10.4695      2.00000
    140     -10.3533      2.00000
    141     -10.3155      2.00000
    142     -10.3106      2.00000
    143     -10.2648      2.00000
    144     -10.2290      2.00000
    145     -10.2170      2.00000
    146      -9.9327      2.00000
    147      -9.8504      2.00000
    148      -9.5588      2.00000
    149      -9.4866      2.00000
    150      -9.4701      2.00000
    151      -9.2705      2.00000
    152      -9.2064      2.00000
    153      -9.1930      2.00000
    154      -9.1353      2.00000
    155      -9.0329      2.00000
    156      -8.9872      2.00000
    157      -8.9729      2.00000
    158      -8.9240      2.00000
    159      -8.9042      2.00000
    160      -8.8743      2.00000
    161      -8.8538      2.00000
    162      -8.8018      2.00000
    163      -8.7446      2.00000
    164      -8.7109      2.00000
    165      -8.6995      2.00000
    166      -8.6247      2.00000
    167      -8.5724      2.00000
    168      -8.5417      2.00000
    169      -8.5321      2.00000
    170      -8.4814      2.00000
    171      -8.4655      2.00000
    172      -8.4186      2.00000
    173      -8.4000      2.00000
    174      -8.3085      2.00000
    175      -8.2996      2.00000
    176      -8.2472      2.00000
    177      -8.2060      2.00000
    178      -8.0947      2.00000
    179      -8.0730      2.00000
    180      -8.0464      2.00000
    181      -8.0320      2.00000
    182      -8.0101      2.00000
    183      -7.9953      2.00000
    184      -7.9137      2.00000
    185      -7.8597      2.00000
    186      -7.8230      2.00000
    187      -7.8014      2.00000
    188      -7.7951      2.00000
    189      -7.7364      2.00000
    190      -7.7041      2.00000
    191      -7.6393      2.00000
    192      -7.6036      2.00000
    193      -7.5933      2.00000
    194      -7.5093      2.00000
    195      -7.4657      2.00000
    196      -7.4539      2.00000
    197      -7.4310      2.00000
    198      -7.3678      2.00000
    199      -7.3625      2.00000
    200      -7.2470      2.00000
    201      -7.1865      2.00000
    202      -6.9659      2.00000
    203      -6.8506      2.00000
    204      -6.8243      2.00000
    205      -6.7071      2.00000
    206      -6.5888      2.00000
    207      -6.5857      2.00000
    208      -6.5670      2.00000
    209      -6.4528      2.00000
    210      -6.4327      2.00000
    211      -6.3799      2.00000
    212      -6.3609      2.00000
    213      -6.2521      2.00000
    214      -6.1995      2.00000
    215      -6.1094      2.00000
    216      -5.9648      2.00000
    217      -5.8668      2.00000
    218      -5.5942      2.00000
    219      -5.5612      2.00000
    220      -5.5285      2.00000
    221      -5.5252      2.00000
    222      -5.4658      2.00000
    223      -5.4369      2.00000
    224      -5.3990      2.00000
    225      -5.3913      2.00000
    226      -5.3489      2.00000
    227      -5.3336      2.00000
    228      -5.2760      2.00000
    229      -5.2744      2.00000
    230      -5.1638      2.00000
    231      -5.1243      2.00000
    232      -5.1213      2.00000
    233      -5.0143      2.00000
    234      -4.9275      2.00000
    235      -4.9275      2.00000
    236      -4.8861      2.00000
    237      -4.8553      2.00000
    238      -4.8265      2.00000
    239      -4.8066      2.00000
    240      -4.7656      2.00000
    241      -4.7109      2.00000
    242      -4.6995      2.00000
    243      -4.6394      2.00000
    244      -4.6367      2.00000
    245      -4.6048      2.00000
    246      -4.5695      2.00000
    247      -4.5288      2.00000
    248      -4.4804      2.00000
    249      -4.4669      2.00000
    250      -4.4299      2.00000
    251      -4.3804      2.00000
    252      -4.3705      2.00000
    253      -4.3352      2.00000
    254      -4.2894      2.00000
    255      -4.2750      2.00000
    256      -4.2141      2.00000
    257      -4.1844      2.00000
    258      -4.1485      2.00000
    259      -3.9012      2.00000
    260      -3.7097      2.00000
    261      -3.5675      2.00000
    262      -3.3569      2.00000
    263      -3.3531      2.00000
    264      -3.2272      2.00000
    265      -3.2092      2.00000
    266      -3.0067      2.00000
    267      -2.9592      2.00000
    268      -2.9192      2.00000
    269      -2.8219      2.00000
    270      -2.7775      2.00000
    271      -2.7576      2.00000
    272      -2.7225      2.00000
    273      -2.7009      2.00000
    274      -2.6394      2.00000
    275      -2.6099      1.99982
    276      -2.5804      1.99633
    277      -2.5632      1.98444
    278      -2.5489      1.95608
    279      -2.5098      1.63640
    280      -2.4724      0.88181
    281      -2.4543      0.50895
    282      -2.4069      0.04537
    283      -2.3983      0.02484
    284      -1.4206      0.00000
    285      -1.3143      0.00000
    286      -1.2224      0.00000
    287      -1.0202      0.00000
    288      -0.6556      0.00000
    289      -0.5108      0.00000
    290      -0.4927      0.00000
    291      -0.3316      0.00000
    292      -0.0741      0.00000
    293       0.0684      0.00000
    294       0.4927      0.00000
    295       0.5635      0.00000
    296       0.5747      0.00000
    297       0.6339      0.00000
    298       1.0616      0.00000
    299       1.1161      0.00000
    300       1.3079      0.00000
    301       1.5347      0.00000
    302       1.5649      0.00000
    303       1.6191      0.00000
    304       1.6875      0.00000
    305       1.7302      0.00000
    306       1.7898      0.00000
    307       1.8423      0.00000
    308       1.8838      0.00000
    309       2.0003      0.00000
    310       2.1407      0.00000
    311       2.1554      0.00000
    312       2.1636      0.00000
    313       2.2675      0.00000
    314       2.2947      0.00000
    315       2.3372      0.00000
    316       2.3891      0.00000
    317       2.4483      0.00000
    318       2.4882      0.00000
    319       2.5235      0.00000
    320       2.6062      0.00000
    321       2.6445      0.00000
    322       2.6730      0.00000
    323       2.7340      0.00000
    324       2.7781      0.00000
    325       2.8578      0.00000
    326       2.8704      0.00000
    327       2.8795      0.00000
    328       2.8998      0.00000
    329       2.9261      0.00000
    330       2.9362      0.00000
    331       2.9930      0.00000
    332       2.9974      0.00000
    333       3.0618      0.00000
    334       3.0892      0.00000
    335       3.1717      0.00000
    336       3.2550      0.00000
    337       3.2895      0.00000
    338       3.3664      0.00000
    339       3.3883      0.00000
    340       3.3970      0.00000
    341       3.4635      0.00000
    342       3.4723      0.00000
    343       3.5144      0.00000
    344       3.5709      0.00000
    345       3.5935      0.00000
    346       3.6487      0.00000
    347       3.6911      0.00000
    348       3.6924      0.00000
    349       3.7289      0.00000
    350       3.8219      0.00000
    351       3.8290      0.00000
    352       3.8424      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0618      2.00000
      2     -31.7413      2.00000
      3     -31.6531      2.00000
      4     -31.6530      2.00000
      5     -30.5349      2.00000
      6     -30.3350      2.00000
      7     -30.3200      2.00000
      8     -30.3200      2.00000
      9     -28.9138      2.00000
     10     -28.9077      2.00000
     11     -28.7145      2.00000
     12     -28.7090      2.00000
     13     -26.4063      2.00000
     14     -26.3606      2.00000
     15     -26.3456      2.00000
     16     -26.3220      2.00000
     17     -26.2448      2.00000
     18     -26.2351      2.00000
     19     -25.9028      2.00000
     20     -25.8855      2.00000
     21     -25.1068      2.00000
     22     -25.1010      2.00000
     23     -25.0767      2.00000
     24     -25.0728      2.00000
     25     -25.0404      2.00000
     26     -25.0384      2.00000
     27     -25.0357      2.00000
     28     -24.9066      2.00000
     29     -24.8549      2.00000
     30     -24.8257      2.00000
     31     -24.8155      2.00000
     32     -24.8142      2.00000
     33     -24.7662      2.00000
     34     -24.7592      2.00000
     35     -24.6113      2.00000
     36     -24.5800      2.00000
     37     -24.5310      2.00000
     38     -24.4918      2.00000
     39     -24.3077      2.00000
     40     -24.2905      2.00000
     41     -23.6486      2.00000
     42     -23.6447      2.00000
     43     -23.4275      2.00000
     44     -22.6764      2.00000
     45     -22.6737      2.00000
     46     -22.5659      2.00000
     47     -22.5610      2.00000
     48     -22.3495      2.00000
     49     -22.3455      2.00000
     50     -21.6420      2.00000
     51     -21.0801      2.00000
     52     -21.0485      2.00000
     53     -20.9916      2.00000
     54     -20.9652      2.00000
     55     -20.8964      2.00000
     56     -20.8962      2.00000
     57     -20.8821      2.00000
     58     -20.8783      2.00000
     59     -20.6281      2.00000
     60     -20.6270      2.00000
     61     -20.4752      2.00000
     62     -20.4737      2.00000
     63     -17.2432      2.00000
     64     -17.1509      2.00000
     65     -17.1160      2.00000
     66     -17.0314      2.00000
     67     -16.2968      2.00000
     68     -15.6383      2.00000
     69     -15.6119      2.00000
     70     -15.5537      2.00000
     71     -15.5045      2.00000
     72     -15.4545      2.00000
     73     -15.2839      2.00000
     74     -15.2655      2.00000
     75     -15.2474      2.00000
     76     -15.2340      2.00000
     77     -15.2057      2.00000
     78     -15.1484      2.00000
     79     -15.1350      2.00000
     80     -15.0861      2.00000
     81     -15.0634      2.00000
     82     -15.0065      2.00000
     83     -14.8917      2.00000
     84     -14.8509      2.00000
     85     -14.7734      2.00000
     86     -14.7612      2.00000
     87     -14.4125      2.00000
     88     -14.3254      2.00000
     89     -14.1955      2.00000
     90     -14.1510      2.00000
     91     -14.1332      2.00000
     92     -14.0984      2.00000
     93     -14.0478      2.00000
     94     -14.0171      2.00000
     95     -14.0150      2.00000
     96     -13.8726      2.00000
     97     -13.8630      2.00000
     98     -13.8561      2.00000
     99     -13.8444      2.00000
    100     -13.8411      2.00000
    101     -13.8283      2.00000
    102     -13.8026      2.00000
    103     -13.7973      2.00000
    104     -13.7966      2.00000
    105     -13.5036      2.00000
    106     -13.4602      2.00000
    107     -12.9594      2.00000
    108     -12.8742      2.00000
    109     -12.8125      2.00000
    110     -12.8042      2.00000
    111     -12.7086      2.00000
    112     -12.6377      2.00000
    113     -12.5079      2.00000
    114     -12.4360      2.00000
    115     -12.3947      2.00000
    116     -12.2494      2.00000
    117     -12.2122      2.00000
    118     -12.1385      2.00000
    119     -11.7974      2.00000
    120     -11.7770      2.00000
    121     -11.6720      2.00000
    122     -11.6604      2.00000
    123     -11.3064      2.00000
    124     -11.2224      2.00000
    125     -11.1917      2.00000
    126     -11.1904      2.00000
    127     -11.1162      2.00000
    128     -11.0423      2.00000
    129     -11.0198      2.00000
    130     -10.9824      2.00000
    131     -10.9800      2.00000
    132     -10.9440      2.00000
    133     -10.9348      2.00000
    134     -10.8782      2.00000
    135     -10.5818      2.00000
    136     -10.5780      2.00000
    137     -10.5316      2.00000
    138     -10.5068      2.00000
    139     -10.4650      2.00000
    140     -10.3566      2.00000
    141     -10.3296      2.00000
    142     -10.3212      2.00000
    143     -10.2974      2.00000
    144     -10.2523      2.00000
    145     -10.2113      2.00000
    146      -9.9266      2.00000
    147      -9.8448      2.00000
    148      -9.5601      2.00000
    149      -9.3841      2.00000
    150      -9.3447      2.00000
    151      -9.3432      2.00000
    152      -9.3136      2.00000
    153      -9.2258      2.00000
    154      -9.1654      2.00000
    155      -9.0124      2.00000
    156      -8.9863      2.00000
    157      -8.9367      2.00000
    158      -8.9183      2.00000
    159      -8.8975      2.00000
    160      -8.8876      2.00000
    161      -8.8399      2.00000
    162      -8.7687      2.00000
    163      -8.7648      2.00000
    164      -8.7043      2.00000
    165      -8.6790      2.00000
    166      -8.6790      2.00000
    167      -8.5944      2.00000
    168      -8.5529      2.00000
    169      -8.5377      2.00000
    170      -8.5130      2.00000
    171      -8.4740      2.00000
    172      -8.4117      2.00000
    173      -8.3923      2.00000
    174      -8.3310      2.00000
    175      -8.2665      2.00000
    176      -8.2074      2.00000
    177      -8.2028      2.00000
    178      -8.1410      2.00000
    179      -8.1299      2.00000
    180      -8.0606      2.00000
    181      -8.0159      2.00000
    182      -8.0028      2.00000
    183      -7.9533      2.00000
    184      -7.9241      2.00000
    185      -7.8411      2.00000
    186      -7.8190      2.00000
    187      -7.7798      2.00000
    188      -7.7784      2.00000
    189      -7.7441      2.00000
    190      -7.6675      2.00000
    191      -7.6282      2.00000
    192      -7.6105      2.00000
    193      -7.5901      2.00000
    194      -7.5266      2.00000
    195      -7.5070      2.00000
    196      -7.4802      2.00000
    197      -7.3850      2.00000
    198      -7.3822      2.00000
    199      -7.3671      2.00000
    200      -7.2452      2.00000
    201      -7.1872      2.00000
    202      -6.9475      2.00000
    203      -6.8395      2.00000
    204      -6.8286      2.00000
    205      -6.7317      2.00000
    206      -6.5930      2.00000
    207      -6.5720      2.00000
    208      -6.5645      2.00000
    209      -6.4901      2.00000
    210      -6.4286      2.00000
    211      -6.3761      2.00000
    212      -6.3612      2.00000
    213      -6.2483      2.00000
    214      -6.2015      2.00000
    215      -6.0339      2.00000
    216      -5.9224      2.00000
    217      -5.8873      2.00000
    218      -5.6027      2.00000
    219      -5.5392      2.00000
    220      -5.5269      2.00000
    221      -5.4963      2.00000
    222      -5.4898      2.00000
    223      -5.4415      2.00000
    224      -5.4005      2.00000
    225      -5.3926      2.00000
    226      -5.3726      2.00000
    227      -5.3567      2.00000
    228      -5.2752      2.00000
    229      -5.2685      2.00000
    230      -5.1702      2.00000
    231      -5.1462      2.00000
    232      -5.1203      2.00000
    233      -5.0339      2.00000
    234      -4.9143      2.00000
    235      -4.8869      2.00000
    236      -4.8823      2.00000
    237      -4.8398      2.00000
    238      -4.8276      2.00000
    239      -4.8028      2.00000
    240      -4.7907      2.00000
    241      -4.7204      2.00000
    242      -4.6867      2.00000
    243      -4.6444      2.00000
    244      -4.6179      2.00000
    245      -4.6039      2.00000
    246      -4.5513      2.00000
    247      -4.5156      2.00000
    248      -4.4715      2.00000
    249      -4.4577      2.00000
    250      -4.4305      2.00000
    251      -4.4198      2.00000
    252      -4.3645      2.00000
    253      -4.3403      2.00000
    254      -4.3217      2.00000
    255      -4.3065      2.00000
    256      -4.2538      2.00000
    257      -4.1734      2.00000
    258      -4.1560      2.00000
    259      -3.9202      2.00000
    260      -3.7103      2.00000
    261      -3.5740      2.00000
    262      -3.3592      2.00000
    263      -3.3559      2.00000
    264      -3.2281      2.00000
    265      -3.2014      2.00000
    266      -2.9574      2.00000
    267      -2.9189      2.00000
    268      -2.8275      2.00000
    269      -2.8187      2.00000
    270      -2.7548      2.00000
    271      -2.7262      2.00000
    272      -2.7036      2.00000
    273      -2.6592      2.00000
    274      -2.6432      2.00000
    275      -2.6188      1.99993
    276      -2.5874      1.99809
    277      -2.5716      1.99215
    278      -2.5291      1.85439
    279      -2.5250      1.81994
    280      -2.5201      1.77050
    281      -2.4730      0.89545
    282      -2.4609      0.63553
    283      -2.0779      0.00000
    284      -1.9922      0.00000
    285      -1.8367      0.00000
    286      -1.7332      0.00000
    287      -0.6803      0.00000
    288      -0.6173      0.00000
    289      -0.2972      0.00000
    290      -0.1481      0.00000
    291       0.2419      0.00000
    292       0.4029      0.00000
    293       0.4609      0.00000
    294       0.4944      0.00000
    295       0.5826      0.00000
    296       0.7085      0.00000
    297       0.8055      0.00000
    298       0.9632      0.00000
    299       1.0213      0.00000
    300       1.0729      0.00000
    301       1.1474      0.00000
    302       1.2646      0.00000
    303       1.4904      0.00000
    304       1.6416      0.00000
    305       1.7059      0.00000
    306       1.7532      0.00000
    307       1.7973      0.00000
    308       1.8494      0.00000
    309       1.9162      0.00000
    310       1.9852      0.00000
    311       2.0077      0.00000
    312       2.0458      0.00000
    313       2.1772      0.00000
    314       2.2502      0.00000
    315       2.2620      0.00000
    316       2.3309      0.00000
    317       2.4469      0.00000
    318       2.4869      0.00000
    319       2.5085      0.00000
    320       2.5838      0.00000
    321       2.6182      0.00000
    322       2.7019      0.00000
    323       2.7286      0.00000
    324       2.8092      0.00000
    325       2.8197      0.00000
    326       2.8371      0.00000
    327       2.8662      0.00000
    328       2.9685      0.00000
    329       2.9700      0.00000
    330       3.0032      0.00000
    331       3.0402      0.00000
    332       3.0996      0.00000
    333       3.1442      0.00000
    334       3.1716      0.00000
    335       3.2036      0.00000
    336       3.2799      0.00000
    337       3.3266      0.00000
    338       3.3300      0.00000
    339       3.3722      0.00000
    340       3.4001      0.00000
    341       3.4101      0.00000
    342       3.4874      0.00000
    343       3.5382      0.00000
    344       3.5407      0.00000
    345       3.5836      0.00000
    346       3.6142      0.00000
    347       3.6432      0.00000
    348       3.7005      0.00000
    349       3.7056      0.00000
    350       3.7601      0.00000
    351       3.7749      0.00000
    352       3.9015      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.633  -0.396   0.000  -0.009  -0.001   0.000  -0.008  -0.001
 -0.396  -1.798   0.000  -0.009  -0.001   0.000  -0.009  -0.001
  0.000   0.000 -17.396   0.000  -0.000 -17.127   0.000  -0.000
 -0.009  -0.009   0.000 -17.401  -0.001   0.000 -17.132  -0.001
 -0.001  -0.001  -0.000  -0.001 -17.401  -0.000  -0.001 -17.132
  0.000   0.000 -17.127   0.000  -0.000 -16.855   0.000  -0.000
 -0.008  -0.009   0.000 -17.132  -0.001   0.000 -16.860  -0.001
 -0.001  -0.001  -0.000  -0.001 -17.132  -0.000  -0.001 -16.859
 -0.000  -0.000  -0.001   0.000   0.000  -0.001   0.000   0.000
  0.000   0.000  -0.010   0.000   0.000  -0.009   0.000   0.000
 -0.001  -0.000  -0.000  -0.011   0.001  -0.000  -0.011   0.001
 -0.001  -0.000   0.000  -0.001  -0.009   0.000  -0.001  -0.009
 -0.002  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.132  -0.013   0.000   0.135   0.013   0.000   0.000   0.001   0.001   0.001
 -0.007   0.204   0.000   0.150   0.068   0.000  -0.082  -0.059   0.000   0.000  -0.005  -0.005  -0.004
  0.000   0.000   3.423   0.000   0.000  -1.392   0.000   0.000  -0.006   0.048   0.000   0.000   0.000
 -0.132   0.150   0.000   2.935  -0.150   0.000  -0.968   0.137   0.000   0.000   0.041  -0.021  -0.015
 -0.013   0.068   0.000  -0.150   3.038   0.000   0.137  -1.062   0.000   0.000  -0.027   0.013   0.038
  0.000   0.000  -1.392   0.000   0.000   1.374   0.000   0.000   0.005  -0.029   0.000   0.000   0.000
  0.135  -0.082   0.000  -0.968   0.137   0.000   1.011  -0.125   0.000   0.000  -0.020   0.020   0.013
  0.013  -0.059   0.000   0.137  -1.062   0.000  -0.125   1.095   0.000   0.000   0.023   0.003  -0.032
  0.000   0.000  -0.006   0.000   0.000   0.005   0.000   0.000   0.008  -0.001   0.000   0.000   0.000
  0.000   0.000   0.048   0.000   0.000  -0.029   0.000   0.000  -0.001   0.005   0.000   0.000   0.000
  0.001  -0.005   0.000   0.041  -0.027   0.000  -0.020   0.023   0.000   0.000   0.007  -0.001   0.000
  0.001  -0.005   0.000  -0.021   0.013   0.000   0.020   0.003   0.000   0.000  -0.001   0.003   0.001
  0.001  -0.004   0.000  -0.015   0.038   0.000   0.013  -0.032   0.000   0.000   0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193015
  Edisp (eV):   -9.73594

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  113142.60778112238.60649************    -0.00000     0.00000   246.85327
  Hartree122215.15441121777.94576************    -0.00000    -0.00000   178.61883
  E(xc)   -2497.84739 -2500.45617 -2496.18405    -0.00000    -0.00000     0.87702
  Local  ************************228578.41832    -0.00000    -0.00000  -413.83157
  n-local  -655.44098  -660.34045  -673.62982    -0.00000    -0.00000    -1.48570
  augment   149.92221   162.23440   152.72124    -0.00000     0.00000    -0.29340
  Kinetic 10153.22580 10327.06536 10153.90035    -0.00000    -0.00001    -8.76152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.56059   -11.76412    -8.16677     0.00000    -0.00000     0.44653
  -------------------------------------------------------------------------------------
  Total       6.66199     3.72132   -23.71501     0.00000     0.00000     2.42345
  in kB       2.89692     1.61819   -10.31230     0.00000     0.00000     1.05382
  external pressure =       -1.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.766E+02 -.286E-11 0.617E+03   -.769E+02 0.375E-13 -.621E+03   0.372E+00 0.000E+00 0.308E+01   -.762E-01 0.919E-12 0.180E+00
   -.625E+02 0.170E-12 0.655E+02   0.635E+02 0.128E-12 -.687E+02   -.870E+00 0.000E+00 0.265E+01   -.190E-01 0.134E-11 -.243E-01
   0.605E+02 -.608E+02 -.334E+01   -.607E+02 0.605E+02 0.594E-01   0.214E+00 0.299E+00 0.275E+01   -.373E-01 0.378E-01 -.114E+00
   0.605E+02 0.608E+02 -.334E+01   -.607E+02 -.605E+02 0.594E-01   0.214E+00 -.299E+00 0.275E+01   -.373E-01 -.378E-01 -.114E+00
   -.598E+02 -.566E-12 0.736E+02   0.601E+02 -.924E-13 -.769E+02   -.328E+00 0.000E+00 0.276E+01   0.917E-02 -.101E-11 -.726E-01
   0.775E+02 -.283E-12 0.618E+03   -.777E+02 -.702E-13 -.622E+03   0.110E+00 0.000E+00 0.352E+01   0.811E-01 -.888E-12 -.215E+00
   -.600E+02 -.774E+02 0.659E+03   0.602E+02 0.771E+02 -.663E+03   -.311E+00 0.384E+00 0.314E+01   0.141E+00 -.136E+00 -.106E-01
   -.600E+02 0.774E+02 0.659E+03   0.602E+02 -.771E+02 -.663E+03   -.311E+00 -.384E+00 0.314E+01   0.141E+00 0.136E+00 -.106E-01
   0.255E+01 -.464E+01 0.720E+02   -.229E+01 0.378E+01 -.748E+02   -.343E+00 0.727E+00 0.264E+01   -.227E-02 0.181E-01 0.126E-01
   0.255E+01 0.464E+01 0.720E+02   -.229E+01 -.378E+01 -.748E+02   -.343E+00 -.727E+00 0.264E+01   -.227E-02 -.181E-01 0.126E-01
   -.117E+02 -.732E+01 -.316E+03   0.113E+02 0.697E+01 0.312E+03   0.473E+00 0.199E+00 0.351E+01   0.271E-02 0.270E-02 -.132E-01
   -.117E+02 0.732E+01 -.316E+03   0.113E+02 -.697E+01 0.312E+03   0.473E+00 -.199E+00 0.351E+01   0.271E-02 -.270E-02 -.132E-01
   0.989E+01 -.207E-12 -.315E+03   -.106E+02 -.600E-13 0.313E+03   0.830E+00 0.000E+00 0.236E+01   -.125E-02 -.650E-13 -.118E-01
   0.172E+02 0.881E-12 -.315E+03   -.176E+02 0.503E-13 0.312E+03   0.372E+00 0.000E+00 0.241E+01   -.772E-03 0.123E-12 -.124E-01
   -.714E+01 0.832E+01 -.317E+03   0.641E+01 -.765E+01 0.313E+03   0.110E+01 -.244E+00 0.355E+01   -.193E-02 0.202E-02 -.139E-01
   -.714E+01 -.832E+01 -.317E+03   0.641E+01 0.765E+01 0.313E+03   0.110E+01 0.244E+00 0.355E+01   -.193E-02 -.202E-02 -.139E-01
   -.706E-01 -.503E+00 -.460E+03   -.120E+00 -.721E+00 0.456E+03   0.382E+00 0.178E+01 0.338E+01   -.242E-02 0.181E-01 -.400E-01
   -.706E-01 0.503E+00 -.460E+03   -.120E+00 0.721E+00 0.456E+03   0.382E+00 -.178E+01 0.338E+01   -.242E-02 -.181E-01 -.400E-01
   0.750E+01 0.145E+01 -.444E+03   -.691E+01 -.599E+00 0.438E+03   -.186E+00 -.122E+01 0.462E+01   0.406E-02 0.805E-02 -.460E-01
   0.750E+01 -.145E+01 -.444E+03   -.691E+01 0.599E+00 0.438E+03   -.186E+00 0.122E+01 0.462E+01   0.406E-02 -.805E-02 -.460E-01
   0.135E+02 -.375E+01 0.782E+03   -.138E+02 0.374E+01 -.789E+03   0.577E+00 -.405E+00 0.676E+01   0.858E-01 -.952E-01 0.173E+00
   0.135E+02 0.375E+01 0.782E+03   -.138E+02 -.374E+01 -.789E+03   0.577E+00 0.405E+00 0.676E+01   0.858E-01 0.952E-01 0.173E+00
   -.534E+01 0.125E+01 0.781E+03   0.517E+01 -.141E+01 -.783E+03   0.125E+00 0.670E+00 0.376E+01   -.433E-01 -.103E+00 -.528E-01
   -.534E+01 -.125E+01 0.781E+03   0.517E+01 0.141E+01 -.783E+03   0.125E+00 -.670E+00 0.376E+01   -.433E-01 0.103E+00 -.528E-01
   0.535E+02 0.220E-12 0.209E+02   -.538E+02 0.734E-13 -.217E+02   0.314E+00 0.000E+00 0.134E+01   0.346E-01 0.540E-12 0.392E-01
   -.644E+02 0.113E-11 -.341E+03   0.649E+02 0.111E-12 0.341E+03   -.618E+00 0.000E+00 0.100E+01   -.164E-01 0.422E-12 -.125E-01
   -.230E+02 -.772E+02 -.131E+03   0.234E+02 0.775E+02 0.130E+03   -.370E+00 -.381E+00 0.161E+01   0.222E-01 0.951E-02 -.622E-01
   -.230E+02 0.772E+02 -.131E+03   0.234E+02 -.775E+02 0.130E+03   -.370E+00 0.381E+00 0.161E+01   0.222E-01 -.951E-02 -.622E-01
   -.503E+02 0.253E-11 0.504E+03   0.506E+02 -.613E-13 -.506E+03   -.380E+00 0.000E+00 0.250E+01   -.753E-01 -.657E-12 -.651E-01
   0.583E+02 0.351E-12 0.847E+03   -.587E+02 -.209E-13 -.849E+03   0.347E+00 0.000E+00 0.244E+01   0.636E-01 -.633E-12 -.311E-02
   0.152E+02 -.789E+02 0.654E+03   -.156E+02 0.791E+02 -.656E+03   0.620E+00 -.279E+00 0.230E+01   -.653E-01 -.764E-01 0.279E-01
   0.152E+02 0.789E+02 0.654E+03   -.156E+02 -.791E+02 -.656E+03   0.620E+00 0.279E+00 0.230E+01   -.653E-01 0.764E-01 0.279E-01
   -.817E+02 -.195E+03 -.675E+03   0.972E+02 0.229E+03 0.685E+03   -.159E+02 -.341E+02 -.100E+02   -.105E-01 0.348E-03 -.494E-01
   -.817E+02 0.195E+03 -.675E+03   0.972E+02 -.229E+03 0.685E+03   -.159E+02 0.341E+02 -.100E+02   -.105E-01 -.348E-03 -.494E-01
   -.984E+02 0.199E+03 -.667E+03   0.116E+03 -.233E+03 0.677E+03   -.181E+02 0.345E+02 -.975E+01   0.137E-02 0.208E-01 -.358E-01
   -.984E+02 -.199E+03 -.667E+03   0.116E+03 0.233E+03 0.677E+03   -.181E+02 -.345E+02 -.975E+01   0.137E-02 -.208E-01 -.358E-01
   0.207E+03 0.146E+02 -.643E+03   -.246E+03 -.145E+02 0.651E+03   0.395E+02 0.442E-01 -.812E+01   -.620E-02 0.132E-01 -.391E-01
   0.207E+03 -.146E+02 -.643E+03   -.246E+03 0.145E+02 0.651E+03   0.395E+02 -.442E-01 -.812E+01   -.620E-02 -.132E-01 -.391E-01
   -.762E+02 -.175E+03 -.643E+03   0.911E+02 0.206E+03 0.652E+03   -.149E+02 -.311E+02 -.876E+01   -.114E-01 0.620E-02 -.273E-01
   -.762E+02 0.175E+03 -.643E+03   0.911E+02 -.206E+03 0.652E+03   -.149E+02 0.311E+02 -.876E+01   -.114E-01 -.620E-02 -.273E-01
   -.718E+02 0.168E+03 -.665E+03   0.872E+02 -.198E+03 0.675E+03   -.153E+02 0.302E+02 -.111E+02   -.159E-01 0.447E-02 -.249E-01
   -.718E+02 -.168E+03 -.665E+03   0.872E+02 0.198E+03 0.675E+03   -.153E+02 -.302E+02 -.111E+02   -.159E-01 -.447E-02 -.249E-01
   0.198E+03 -.138E+02 -.625E+03   -.236E+03 0.137E+02 0.632E+03   0.381E+02 -.211E+00 -.691E+01   0.101E-01 0.870E-02 -.308E-01
   0.198E+03 0.138E+02 -.625E+03   -.236E+03 -.137E+02 0.632E+03   0.381E+02 0.211E+00 -.691E+01   0.101E-01 -.870E-02 -.308E-01
   -.174E+02 -.483E+02 0.924E+02   0.183E+02 0.534E+02 -.139E+03   -.953E+00 -.514E+01 0.480E+02   -.954E-02 0.264E-01 -.207E-01
   -.174E+02 0.483E+02 0.924E+02   0.183E+02 -.534E+02 -.139E+03   -.953E+00 0.514E+01 0.480E+02   -.954E-02 -.264E-01 -.207E-01
   -.244E+02 0.169E+02 0.122E+03   0.284E+02 -.186E+02 -.171E+03   -.423E+01 0.168E+01 0.509E+02   0.451E-03 0.221E-01 -.164E-01
   -.244E+02 -.169E+02 0.122E+03   0.284E+02 0.186E+02 -.171E+03   -.423E+01 -.168E+01 0.509E+02   0.451E-03 -.221E-01 -.164E-01
   0.617E+02 0.956E-12 -.682E+03   -.342E+02 -.268E-12 0.695E+03   -.281E+02 0.000E+00 -.139E+02   0.353E-01 0.260E-12 -.297E-01
   0.764E+01 0.542E+02 0.183E+02   -.283E+01 -.226E+02 -.165E+02   -.547E+01 -.321E+02 -.225E+01   -.431E-01 0.394E-01 0.125E-02
   0.764E+01 -.542E+02 0.183E+02   -.283E+01 0.226E+02 -.165E+02   -.547E+01 0.321E+02 -.225E+01   -.431E-01 -.394E-01 0.125E-02
   -.111E+03 -.408E+02 -.784E+03   0.128E+03 0.369E+02 0.814E+03   -.171E+02 0.395E+01 -.312E+02   0.163E-03 0.701E-02 -.636E-01
   -.111E+03 0.408E+02 -.784E+03   0.128E+03 -.369E+02 0.814E+03   -.171E+02 -.395E+01 -.312E+02   0.163E-03 -.701E-02 -.636E-01
   -.718E+02 0.313E+02 -.796E+03   0.719E+02 -.229E+02 0.831E+03   -.176E+00 -.863E+01 -.349E+02   -.166E-01 0.625E-04 -.542E-01
   -.718E+02 -.313E+02 -.796E+03   0.719E+02 0.229E+02 0.831E+03   -.176E+00 0.863E+01 -.349E+02   -.166E-01 -.625E-04 -.542E-01
   0.221E+02 0.297E+02 -.123E+02   -.353E+02 -.761E+01 -.133E+02   0.130E+02 -.220E+02 0.255E+02   0.230E-01 0.253E-01 0.413E-02
   0.221E+02 -.297E+02 -.123E+02   -.353E+02 0.761E+01 -.133E+02   0.130E+02 0.220E+02 0.255E+02   0.230E-01 -.253E-01 0.413E-02
   -.215E+02 0.135E-11 0.703E+03   -.292E+01 0.328E-13 -.744E+03   0.241E+02 0.000E+00 0.411E+02   0.828E-01 0.397E-12 0.434E-01
   0.115E+03 -.220E+03 0.978E+03   -.141E+03 0.257E+03 -.999E+03   0.259E+02 -.368E+02 0.207E+02   0.118E+00 -.203E+00 0.724E-01
   0.115E+03 0.220E+03 0.978E+03   -.141E+03 -.257E+03 -.999E+03   0.259E+02 0.368E+02 0.207E+02   0.118E+00 0.203E+00 0.724E-01
   0.138E+03 0.232E+03 0.969E+03   -.165E+03 -.270E+03 -.989E+03   0.270E+02 0.382E+02 0.195E+02   -.837E-01 -.183E+00 0.282E-01
   0.138E+03 -.232E+03 0.969E+03   -.165E+03 0.270E+03 -.989E+03   0.270E+02 -.382E+02 0.195E+02   -.837E-01 0.183E+00 0.282E-01
   -.247E+03 0.102E+02 0.958E+03   0.293E+03 -.158E+02 -.976E+03   -.458E+02 0.572E+01 0.179E+02   0.198E+00 -.105E+00 0.460E-01
   -.247E+03 -.102E+02 0.958E+03   0.293E+03 0.158E+02 -.976E+03   -.458E+02 -.572E+01 0.179E+02   0.198E+00 0.105E+00 0.460E-01
   0.125E+03 -.236E+03 0.966E+03   -.142E+03 0.280E+03 -.987E+03   0.172E+02 -.436E+02 0.212E+02   -.529E-01 0.117E-01 0.114E-01
   0.125E+03 0.236E+03 0.966E+03   -.142E+03 -.280E+03 -.987E+03   0.172E+02 0.436E+02 0.212E+02   -.529E-01 -.117E-01 0.114E-01
   0.104E+03 0.228E+03 0.979E+03   -.121E+03 -.271E+03 -.100E+04   0.165E+02 0.422E+02 0.220E+02   0.520E-01 0.103E-01 0.730E-01
   0.104E+03 -.228E+03 0.979E+03   -.121E+03 0.271E+03 -.100E+04   0.165E+02 -.422E+02 0.220E+02   0.520E-01 -.103E-01 0.730E-01
   -.256E+03 -.874E+01 0.935E+03   0.302E+03 0.147E+02 -.953E+03   -.449E+02 -.576E+01 0.171E+02   -.215E+00 -.134E+00 0.615E-01
   -.256E+03 0.874E+01 0.935E+03   0.302E+03 -.147E+02 -.953E+03   -.449E+02 0.576E+01 0.171E+02   -.215E+00 0.134E+00 0.615E-01
   0.167E+02 -.553E+02 0.333E+03   -.150E+02 0.629E+02 -.303E+03   -.168E+01 -.695E+01 -.313E+02   0.259E-01 -.699E-01 0.182E+00
   0.167E+02 0.553E+02 0.333E+03   -.150E+02 -.629E+02 -.303E+03   -.168E+01 0.695E+01 -.313E+02   0.259E-01 0.699E-01 0.182E+00
   0.322E+02 0.223E+02 0.301E+03   -.354E+02 -.233E+02 -.262E+03   0.307E+01 0.104E+01 -.388E+02   0.481E-02 -.580E-01 -.178E+00
   0.322E+02 -.223E+02 0.301E+03   -.354E+02 0.233E+02 -.262E+03   0.307E+01 -.104E+01 -.388E+02   0.481E-02 0.580E-01 -.178E+00
   0.116E+02 0.402E-11 -.923E+03   -.426E+02 0.157E-12 0.904E+03   0.308E+02 0.000E+00 0.191E+02   -.432E-01 0.670E-12 -.248E-01
   0.376E+02 0.354E-12 -.724E+03   -.965E+01 -.998E-13 0.726E+03   -.288E+02 0.000E+00 -.316E+01   0.217E-01 -.648E-12 -.315E-01
   -.494E+01 -.505E-12 -.929E+03   -.288E+02 -.182E-12 0.917E+03   0.333E+02 0.000E+00 0.130E+02   -.369E-01 0.187E-12 -.274E-01
   -.753E+01 0.574E+02 0.405E+03   -.605E+01 -.278E+02 -.413E+03   0.134E+02 -.301E+02 0.785E+01   0.344E-01 -.702E-01 0.527E-03
   -.753E+01 -.574E+02 0.405E+03   -.605E+01 0.278E+02 -.413E+03   0.134E+02 0.301E+02 0.785E+01   0.344E-01 0.702E-01 0.527E-03
   0.644E+02 -.488E+01 -.873E+03   -.749E+02 -.326E+01 0.837E+03   0.109E+02 0.772E+01 0.365E+02   0.212E-01 0.196E-01 -.432E-01
   0.644E+02 0.488E+01 -.873E+03   -.749E+02 0.326E+01 0.837E+03   0.109E+02 -.772E+01 0.365E+02   0.212E-01 -.196E-01 -.432E-01
   0.268E+02 0.145E+02 -.868E+03   -.238E+02 -.248E+01 0.834E+03   -.273E+01 -.119E+02 0.345E+02   0.309E-01 -.759E-02 -.308E-01
   0.268E+02 -.145E+02 -.868E+03   -.238E+02 0.248E+01 0.834E+03   -.273E+01 0.119E+02 0.345E+02   0.309E-01 0.759E-02 -.308E-01
   -.272E+02 0.357E+02 0.439E+03   0.346E+02 -.141E+02 -.419E+03   -.762E+01 -.217E+02 -.210E+02   -.104E+00 -.727E-01 -.134E-01
   -.272E+02 -.357E+02 0.439E+03   0.346E+02 0.141E+02 -.419E+03   -.762E+01 0.217E+02 -.210E+02   -.104E+00 0.727E-01 -.134E-01
   0.482E+02 0.138E-11 -.222E+03   -.289E+02 -.355E-13 0.244E+03   -.194E+02 0.000E+00 -.218E+02   -.144E-03 -.753E-12 -.715E-01
   0.231E+02 0.349E-12 -.103E+02   -.237E+02 0.153E-13 0.383E+01   0.527E+00 0.000E+00 0.667E+01   0.428E-02 0.554E-13 -.672E-02
   0.849E+02 0.119E-12 -.142E+03   -.923E+02 -.158E-12 0.145E+03   0.768E+01 0.000E+00 -.290E+01   0.559E-02 0.294E-13 -.652E-02
   0.342E+02 0.247E+02 0.715E+02   -.367E+02 -.258E+02 -.744E+02   0.294E+01 0.130E+01 0.341E+01   -.938E-02 0.754E-02 0.183E-02
   0.342E+02 -.247E+02 0.715E+02   -.367E+02 0.258E+02 -.744E+02   0.294E+01 -.130E+01 0.341E+01   -.938E-02 -.754E-02 0.183E-02
   -.148E+02 0.686E+02 -.500E+02   0.163E+02 -.749E+02 0.537E+02   -.142E+01 0.649E+01 -.391E+01   -.382E-02 0.402E-02 -.321E-03
   -.148E+02 -.686E+02 -.500E+02   0.163E+02 0.749E+02 0.537E+02   -.142E+01 -.649E+01 -.391E+01   -.382E-02 -.402E-02 -.321E-03
   -.429E+02 -.134E+02 -.400E+02   0.458E+02 0.135E+02 0.352E+02   -.306E+01 0.882E-01 0.521E+01   0.744E-03 0.170E-03 -.109E-01
   -.429E+02 0.134E+02 -.400E+02   0.458E+02 -.135E+02 0.352E+02   -.306E+01 -.882E-01 0.521E+01   0.744E-03 -.170E-03 -.109E-01
   0.264E+02 -.371E+02 -.918E+02   -.321E+02 0.400E+02 0.899E+02   0.604E+01 -.322E+01 0.220E+01   -.696E-03 0.596E-03 -.948E-02
   0.264E+02 0.371E+02 -.918E+02   -.321E+02 -.400E+02 0.899E+02   0.604E+01 0.322E+01 0.220E+01   -.696E-03 -.596E-03 -.948E-02
   -.649E+02 0.175E+02 -.572E+02   0.710E+02 -.179E+02 0.524E+02   -.622E+01 0.329E+00 0.494E+01   -.186E-02 0.215E-02 -.800E-02
   -.649E+02 -.175E+02 -.572E+02   0.710E+02 0.179E+02 0.524E+02   -.622E+01 -.329E+00 0.494E+01   -.186E-02 -.215E-02 -.800E-02
   0.244E+02 0.431E+02 -.737E+02   -.294E+02 -.467E+02 0.704E+02   0.529E+01 0.387E+01 0.355E+01   -.352E-02 0.135E-02 -.837E-02
   0.244E+02 -.431E+02 -.737E+02   -.294E+02 0.467E+02 0.704E+02   0.529E+01 -.387E+01 0.355E+01   -.352E-02 -.135E-02 -.837E-02
   0.102E+01 0.787E+02 0.648E+01   -.354E+00 -.863E+02 -.754E+01   -.657E+00 0.757E+01 0.109E+01   0.473E-02 0.348E-02 0.285E-02
   0.102E+01 -.787E+02 0.648E+01   -.354E+00 0.863E+02 -.754E+01   -.657E+00 -.757E+01 0.109E+01   0.473E-02 -.348E-02 0.285E-02
   -.189E+02 -.121E+02 -.893E+02   0.223E+02 0.139E+02 0.967E+02   -.335E+01 -.192E+01 -.743E+01   0.345E-02 0.309E-02 -.424E-02
   -.189E+02 0.121E+02 -.893E+02   0.223E+02 -.139E+02 0.967E+02   -.335E+01 0.192E+01 -.743E+01   0.345E-02 -.309E-02 -.424E-02
   0.236E+02 0.168E-12 0.115E+02   -.270E+02 0.849E-14 -.383E+01   0.327E+01 0.000E+00 -.750E+01   0.109E-01 0.894E-13 0.931E-02
   -.801E+02 0.552E-12 0.108E+03   0.890E+02 0.107E-13 -.108E+03   -.840E+01 0.000E+00 -.393E+00   0.534E-02 0.801E-13 0.597E-02
   -.676E+01 0.460E-12 -.233E+03   0.725E+01 0.260E-13 0.242E+03   -.468E+00 0.000E+00 -.831E+01   -.417E-02 0.816E-13 -.136E-02
   -.818E+02 -.119E-12 -.118E+03   0.893E+02 0.276E-13 0.114E+03   -.744E+01 0.000E+00 0.345E+01   -.332E-02 0.919E-13 -.610E-02
   0.214E+02 -.356E-13 -.421E+02   -.227E+02 -.153E-13 0.379E+02   0.130E+01 0.000E+00 0.470E+01   0.117E-02 -.125E-12 -.955E-02
   -.239E+02 -.158E-12 -.233E+03   0.259E+02 -.357E-13 0.242E+03   -.199E+01 0.000E+00 -.819E+01   -.331E-02 0.271E-13 -.127E-02
   0.803E+02 0.106E-12 -.166E+03   -.872E+02 -.172E-13 0.170E+03   0.709E+01 0.000E+00 -.416E+01   0.375E-02 -.106E-12 -.715E-02
   -.793E+02 -.134E-12 -.987E+02   0.864E+02 -.344E-13 0.940E+02   -.684E+01 0.000E+00 0.481E+01   -.192E-02 -.729E-14 -.740E-02
   -.513E+02 0.283E+02 -.291E+01   0.570E+02 -.304E+02 0.806E+01   -.552E+01 0.213E+01 -.512E+01   0.721E-02 -.628E-02 -.539E-02
   -.513E+02 -.283E+02 -.291E+01   0.570E+02 0.304E+02 0.806E+01   -.552E+01 -.213E+01 -.512E+01   0.721E-02 0.628E-02 -.539E-02
   0.102E+02 0.599E+02 0.133E+03   -.111E+02 -.651E+02 -.137E+03   0.101E+01 0.539E+01 0.431E+01   0.833E-02 -.102E-01 0.479E-03
   0.102E+02 -.599E+02 0.133E+03   -.111E+02 0.651E+02 -.137E+03   0.101E+01 -.539E+01 0.431E+01   0.833E-02 0.102E-01 0.479E-03
   0.510E+02 -.746E+00 -.217E+03   -.557E+02 0.740E+00 0.224E+03   0.467E+01 0.406E-01 -.668E+01   -.408E-03 -.297E-03 -.101E-02
   0.510E+02 0.746E+00 -.217E+03   -.557E+02 -.740E+00 0.224E+03   0.467E+01 -.406E-01 -.668E+01   -.408E-03 0.297E-03 -.101E-02
   -.585E+02 -.358E+02 -.175E+03   0.644E+02 0.397E+02 0.176E+03   -.617E+01 -.370E+01 -.141E+01   0.353E-02 0.199E-02 -.555E-02
   -.585E+02 0.358E+02 -.175E+03   0.644E+02 -.397E+02 0.176E+03   -.617E+01 0.370E+01 -.141E+01   0.353E-02 -.199E-02 -.555E-02
   0.659E+02 0.718E+01 -.198E+03   -.723E+02 -.750E+01 0.202E+03   0.655E+01 0.354E+00 -.449E+01   -.163E-03 0.267E-02 -.186E-02
   0.659E+02 -.718E+01 -.198E+03   -.723E+02 0.750E+01 0.202E+03   0.655E+01 -.354E+00 -.449E+01   -.163E-03 -.267E-02 -.186E-02
   -.501E+02 0.434E+02 -.188E+03   0.550E+02 -.475E+02 0.191E+03   -.520E+01 0.413E+01 -.298E+01   0.505E-02 0.157E-03 -.507E-02
   -.501E+02 -.434E+02 -.188E+03   0.550E+02 0.475E+02 0.191E+03   -.520E+01 -.413E+01 -.298E+01   0.505E-02 -.157E-03 -.507E-02
   -.390E+01 0.819E+02 0.754E+02   0.336E+01 -.895E+02 -.752E+02   0.584E+00 0.763E+01 -.348E+00   -.136E-01 -.699E-02 -.630E-02
   -.390E+01 -.819E+02 0.754E+02   0.336E+01 0.895E+02 -.752E+02   0.584E+00 -.763E+01 -.348E+00   -.136E-01 0.699E-02 -.630E-02
   0.123E+02 -.102E+02 0.158E+03   -.148E+02 0.118E+02 -.164E+03   0.260E+01 -.163E+01 0.673E+01   -.319E-01 -.205E-01 -.847E-03
   0.123E+02 0.102E+02 0.158E+03   -.148E+02 -.118E+02 -.164E+03   0.260E+01 0.163E+01 0.673E+01   -.319E-01 0.205E-01 -.847E-03
   -.170E+02 -.549E-13 0.513E+02   0.194E+02 -.977E-14 -.557E+02   -.225E+01 0.000E+00 0.503E+01   -.251E-02 -.105E-12 -.135E-01
   0.784E+02 0.641E-12 -.299E+02   -.856E+02 -.711E-14 0.294E+02   0.769E+01 0.000E+00 0.757E+00   -.832E-03 -.131E-12 -.131E-01
 -----------------------------------------------------------------------------------------------
   -.326E+02 0.457E-10 -.340E+03   -.200E-11 -.844E-13 -.354E-11   0.324E+02 0.000E+00 0.341E+03   0.118E+00 0.372E-11 -.109E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35849      8.02780      3.00305         0.001679      0.000000     -0.588835
      4.71089      8.02780      5.25862         0.082148      0.000000     -0.501437
      5.59085     12.96923      5.17765         0.025839      0.001252     -0.618284
      5.59085      3.08637      5.17765         0.025839     -0.001252     -0.618284
      0.04111      0.00000      5.19462         0.029650      0.000000     -0.541963
      3.69989      0.00000      2.93768        -0.011224      0.000000     -0.502506
      2.80951      4.94629      3.02641        -0.050287      0.059597     -0.567333
      2.80951     11.10931      3.02641        -0.050287     -0.059597     -0.567333
      9.00756     12.00617      4.03868        -0.089605     -0.106657     -0.064117
      9.00756      4.04943      4.03868        -0.089605      0.106657     -0.064117
      1.24883     11.99783      8.92296         0.026409     -0.180242     -0.510101
      1.24883      4.05777      8.92296         0.026409      0.180242     -0.510101
      8.37744      0.00000      9.02082         0.118439      0.000000     -0.011051
      3.57873      8.02780      9.01199        -0.072436      0.000000      0.028640
      5.98249     12.07260      8.98894         0.381022      0.418582     -0.445415
      5.98249      3.98300      8.98894         0.381022     -0.418582     -0.445415
      8.45934     13.30542      7.21845         0.163982      0.570719     -0.597615
      8.45934      2.75018      7.21845         0.163982     -0.570719     -0.597615
      3.71382     10.77477      7.19890         0.393256     -0.379961     -1.156156
      3.71382      5.28083      7.19890         0.393256      0.379961     -1.156156
      9.51875      5.30117      1.13078         0.321438     -0.512354      0.640943
      9.51875     10.75443      1.13078         0.321438      0.512354      0.640943
      4.67973      2.73775      1.15646        -0.087096      0.407537      1.187044
      4.67973     13.31785      1.15646        -0.087096     -0.407537      1.187044
      1.46935      8.02780      5.09881         0.059312      0.000000      0.606152
      7.68248      8.02780      6.38986        -0.089900      0.000000      0.598842
      2.77380     14.26447      5.60745         0.019742     -0.067016      0.710102
      2.77380      1.79113      5.60745         0.019742      0.067016      0.710102
      6.91032      0.00000      3.43909        -0.154062      0.000000      0.637180
      0.71681      0.00000      2.11519         0.001824      0.000000      0.488339
      5.66406      6.22603      2.90993         0.219757     -0.161757      0.423524
      5.66406      9.82957      2.90993         0.219757      0.161757      0.423524
      4.52646     11.88053      7.79816        -0.455570     -0.036073     -0.201828
      4.52646      4.17507      7.79816        -0.455570      0.036073     -0.201828
      9.29572     12.20598      7.77690        -0.315215     -0.026189     -0.004348
      9.29572      3.84962      7.77690        -0.315215      0.026189     -0.004348
      7.07055     13.11793      7.71473         0.114779      0.118107      0.017463
      7.07055      2.93767      7.71473         0.114779     -0.118107      0.017463
      9.00036     14.62113      7.78436        -0.006077     -0.551130     -0.091946
      9.00036      1.43447      7.78436        -0.006077      0.551130     -0.091946
      4.23092      9.47882      7.82316         0.034326      0.484104     -0.177040
      4.23092      6.57678      7.82316         0.034326     -0.484104     -0.177040
      2.30558     10.98492      7.65138         0.167035     -0.258125     -0.063008
      2.30558      5.07068      7.65138         0.167035      0.258125     -0.063008
      8.51362     13.38591      5.75366        -0.025730     -0.035367      1.070607
      8.51362      2.66969      5.75366        -0.025730      0.035367      1.070607
      3.84797     10.72533      5.73399        -0.192178      0.073243      1.729691
      3.84797      5.33027      5.73399        -0.192178     -0.073243      1.729691
      1.74846      8.02780      8.22335        -0.510314      0.000000     -0.708173
      7.51583     10.80244      4.94476        -0.674508     -0.359059     -0.429108
      7.51583      5.25316      4.94476        -0.674508      0.359059     -0.429108
      1.96915     13.85933      8.47716        -0.149362      0.104300     -0.747507
      1.96915      2.19627      8.47716        -0.149362     -0.104300     -0.747507
      6.83407     10.24835      8.59861        -0.066100     -0.209130     -0.373426
      6.83407      5.80725      8.59861        -0.066100      0.209130     -0.373426
      0.81534     11.01937      5.24609        -0.138857      0.102862     -0.088375
      0.81534      5.03623      5.24609        -0.138857     -0.102862     -0.088375
      2.88219      8.02780      2.33064        -0.289516      0.000000     -0.185742
      3.87721      3.86014      0.61971        -0.015687      0.081306      0.070190
      3.87721     12.19546      0.61971        -0.015687     -0.081306      0.070190
      8.71148      4.17419      0.63968        -0.093094     -0.086367      0.291210
      8.71148     11.88141      0.63968        -0.093094      0.086367      0.291210
      1.32180      5.11253      0.70841         0.028608      0.067584      0.188680
      1.32180     10.94307      0.70841         0.028608     -0.067584      0.188680
      9.01377      6.57168      0.62611        -0.319993      0.594105      0.067156
      9.01377      9.48392      0.62611        -0.319993     -0.594105      0.067156
      4.19032      1.47065      0.60116        -0.210867     -0.525971     -0.192492
      4.19032     14.58495      0.60116        -0.210867      0.525971     -0.192492
      6.09864      2.93391      0.78938         0.425053      0.049583      0.126067
      6.09864     13.12169      0.78938         0.425053     -0.049583      0.126067
      9.48861      5.34521      2.69991         0.021079      0.526855     -1.267852
      9.48861     10.71039      2.69991         0.021079     -0.526855     -1.267852
      4.53941      2.69542      2.68579        -0.079239      0.026831     -0.659805
      4.53941     13.36018      2.68579        -0.079239     -0.026831     -0.659805
      5.45582      8.02780     10.04886        -0.322425      0.000000      0.103104
      6.51587      0.00000      8.43285        -0.781180      0.000000     -1.007975
      0.71265      0.00000      9.86574        -0.515276      0.000000      0.219491
      0.85757      2.74061      3.48980        -0.134620     -0.474018     -0.186755
      0.85757     13.31499      3.48980        -0.134620      0.474018     -0.186755
      5.25112     13.83448      9.85046         0.378200     -0.399343      0.200935
      5.25112      2.22112      9.85046         0.378200      0.399343      0.200935
      0.38400     10.26980      9.70412         0.261272      0.123928      0.487217
      0.38400      5.78580      9.70412         0.261272     -0.123928      0.487217
      7.56612      2.99270      3.15311        -0.321357     -0.158110     -0.438452
      7.56612     13.06290      3.15311        -0.321357      0.158110     -0.438452
      5.52289      0.00000      6.05216        -0.037036      0.000000     -0.578167
      1.65668      8.02780      7.20279        -0.006228      0.000000      0.201686
      0.83213      8.02780      8.56591         0.262949      0.000000     -0.082605
      6.83220     10.47120      4.16835         0.441854      0.261740      0.531587
      6.83220      5.58440      4.16835         0.441854     -0.261740      0.531587
      7.69431      9.96462      5.43919         0.085787      0.237614     -0.181426
      7.69431      6.09098      5.43919         0.085787     -0.237614     -0.181426
      2.47703     13.84066      7.56140        -0.240098      0.106998      0.450594
      2.47703      2.21494      7.56140        -0.240098     -0.106998      0.450594
      1.11755     14.30354      8.16401         0.368941     -0.255356      0.289945
      1.11755      1.75206      8.16401         0.368941      0.255356      0.289945
      7.60243     10.21297      7.97345        -0.190420     -0.002932      0.209272
      7.60243      5.84263      7.97345        -0.190420      0.002932      0.209272
      6.12292      9.73063      8.11075         0.266423      0.216090      0.294317
      6.12292      6.32497      8.11075         0.266423     -0.216090      0.294317
      0.91097     10.03936      5.12930         0.004899      0.052780     -0.008028
      0.91097      6.01624      5.12930         0.004899     -0.052780     -0.008028
      1.20387     11.22548      6.11301         0.009902     -0.052474     -0.020007
      1.20387      4.83012      6.11301         0.009902      0.052474     -0.020007
      2.53104      8.02780      3.23591        -0.123599      0.000000      0.235051
      3.84942      8.02780      2.41898         0.424659      0.000000     -0.167141
      5.53669      8.02780     11.02107        -0.000873      0.000000     -0.053052
      6.35438      8.02780      9.65789        -0.009791      0.000000      0.024344
      6.19942      0.00000      7.40061        -0.042260      0.000000      0.450428
      0.96549      0.00000     10.80426         0.015918      0.000000      0.030996
      5.67402      0.00000      8.92738         0.220690      0.000000     -0.065556
      1.52187      0.00000      9.32053         0.267678      0.000000      0.087264
      1.54596      2.45644      4.13263         0.081823     -0.011401      0.018947
      1.54596     13.59916      4.13263         0.081823      0.011401      0.018947
      0.72021      1.93734      2.88420         0.074053      0.211693      0.072377
      0.72021     14.11826      2.88420         0.074053     -0.211693      0.072377
      4.70828     13.83159     10.66595         0.036434      0.015576      0.061927
      4.70828      2.22401     10.66595         0.036434     -0.015576      0.061927
      6.09032     14.33770     10.07079        -0.161664      0.126554      0.136370
      6.09032      1.71790     10.07079        -0.161664     -0.126554      0.136370
      9.18571     10.22252     10.27787         0.208704      0.050864     -0.070667
      9.18571      5.83308     10.27787         0.208704     -0.050864     -0.070667
      1.08912      9.69776     10.13584        -0.208891     -0.028780     -0.043161
      1.08912      6.35784     10.13584        -0.208891      0.028780     -0.043161
      7.48924      2.00465      3.19964         0.033104      0.095027     -0.079998
      7.48924     14.05095      3.19964         0.033104     -0.095027     -0.079998
      7.20689      3.20355      2.23543         0.089708     -0.040982      0.226672
      7.20689     12.85205      2.23543         0.089708      0.040982      0.226672
      5.93874      0.00000      5.08147         0.083382      0.000000      0.619028
      4.53424      0.00000      5.94394         0.483961      0.000000      0.226478
 -----------------------------------------------------------------------------------
    total drift:                               -0.006780      0.000000      0.014661


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -657.2074830808 eV

  energy  without entropy=     -657.1223773972  energy(sigma->0) =     -657.16493024
 
 d Force = 0.7794289E+00[ 0.600E+00, 0.959E+00]  d Energy = 0.7823506E+00-0.292E-02
 d Force = 0.4005608E+02[ 0.410E+02, 0.391E+02]  d Ewald  = 0.4005242E+02 0.366E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.782351  1 .order   -0.779429   -0.958720   -0.600138
  (g-gl).g = 0.450E+01      g.g   = 0.453E+01  gl.gl    = 0.263E+01
 g(Force)  = 0.453E+01   g(Stress)= 0.000E+00 ortho     = 0.493E-02
 gamma     =   1.71116
 trial     =   0.21103
 opt step  =   0.56423  (harmonic =   0.56423) maximal distance =0.08326113
 next E    =  -657.706769   (d E  =  -1.28164)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.9512070E-01  (-0.1718211E+02)
 number of electron     560.0000013 magnetization 
 augmentation part       34.5063600 magnetization 

  free energy =  -0.647566838344E+03  energy without entropy=  -0.647502392001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8284422E+00  (-0.9312096E+00)
 number of electron     560.0000022 magnetization 
 augmentation part       34.3125774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3366
  0.3366

  free energy =  -0.648395280552E+03  energy without entropy=  -0.648383940601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.4356151E+00  (-0.2381451E+01)
 number of electron     560.0000007 magnetization 
 augmentation part       34.3441394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4855
  0.8292  0.1418

  free energy =  -0.648830895660E+03  energy without entropy=  -0.648789931298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2101596E-01  (-0.1162643E+01)
 number of electron     560.0000008 magnetization 
 augmentation part       34.9578903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3958
  0.8794  0.1540  0.1540

  free energy =  -0.648851911617E+03  energy without entropy=  -0.648803925346E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8049059E+00  (-0.1326781E+00)
 number of electron     560.0000008 magnetization 
 augmentation part       34.5281182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4642
  0.9430  0.5058  0.2782  0.1296

  free energy =  -0.648047005745E+03  energy without entropy=  -0.647988502670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.9397454E-01  (-0.1495972E+00)
 number of electron     560.0000014 magnetization 
 augmentation part       34.3777642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5278
  1.0048  1.0048  0.2506  0.2506  0.1282

  free energy =  -0.647953031207E+03  energy without entropy=  -0.647883762545E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2163469E-02  (-0.1865239E-01)
 number of electron     560.0000016 magnetization 
 augmentation part       34.3348916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  1.6455  1.0957  0.3364  0.3364  0.2735  0.1288

  free energy =  -0.647950867739E+03  energy without entropy=  -0.647887686679E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2597931E-01  (-0.3011803E-01)
 number of electron     560.0000013 magnetization 
 augmentation part       34.3963147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6603
  1.9633  1.0655  0.1288  0.3987  0.3987  0.3649  0.3018

  free energy =  -0.647924888429E+03  energy without entropy=  -0.647853787978E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1702440E-01  (-0.3081773E-01)
 number of electron     560.0000015 magnetization 
 augmentation part       34.3797863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7405
  2.4260  1.0579  1.0579  0.4009  0.3110  0.3110  0.1289  0.2306

  free energy =  -0.647941912826E+03  energy without entropy=  -0.647881143998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1770969E-01  (-0.3376604E-02)
 number of electron     560.0000014 magnetization 
 augmentation part       34.4012434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7688
  2.5505  1.3804  1.0629  0.5156  0.1289  0.3145  0.3145  0.4064  0.2457

  free energy =  -0.647924203135E+03  energy without entropy=  -0.647858943278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3325325E-02  (-0.3254717E-02)
 number of electron     560.0000013 magnetization 
 augmentation part       34.4201005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.5609  1.4864  1.0287  0.7608  0.4934  0.1289  0.3161  0.3161  0.3752  0.2443

  free energy =  -0.647920877810E+03  energy without entropy=  -0.647853605784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.8193667E-03  (-0.3370331E-03)
 number of electron     560.0000013 magnetization 
 augmentation part       34.4201005 magnetization 

  free energy =  -0.647921697177E+03  energy without entropy=  -0.647854602779E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.9161       2 -39.1849       3 -38.9975       4 -38.9975       5 -39.4054
       6 -37.6112       7 -37.7168       8 -37.7168       9 -42.0828      10 -42.0828
      11 -45.4428      12 -45.4428      13 -45.1319      14 -45.1225      15 -45.5393
      16 -45.5393      17-100.7113      18-100.7113      19-100.6029      20-100.6029
      21 -96.5597      22 -96.5597      23 -96.3869      24 -96.3869      25 -97.7272
      26 -97.7074      27 -97.5691      28 -97.5691      29 -96.8024      30 -95.3665
      31 -95.8565      32 -95.8565      33 -80.3011      34 -80.3011      35 -80.4231
      36 -80.4231      37 -80.3328      38 -80.3328      39 -80.4585      40 -80.4585
      41 -80.3381      42 -80.3381      43 -80.2749      44 -80.2749      45 -79.9008
      46 -79.9008      47 -79.8387      48 -79.8387      49 -80.5818      50 -78.1792
      51 -78.1792      52 -80.5350      53 -80.5350      54 -81.4470      55 -81.4470
      56 -79.0408      57 -79.0408      58 -77.0497      59 -76.4661      60 -76.4661
      61 -76.4901      62 -76.4901      63 -76.4638      64 -76.4638      65 -76.4452
      66 -76.4452      67 -76.4224      68 -76.4224      69 -76.4928      70 -76.4928
      71 -76.7694      72 -76.7694      73 -76.2237      74 -76.2237      75 -81.6068
      76 -80.3651      77 -81.6208      78 -78.2644      79 -78.2644      80 -81.7614
      81 -81.7614      82 -81.7237      83 -81.7237      84 -77.9736      85 -77.9736
      86 -79.1721      87 -43.2088      88 -44.4356      89 -40.2844      90 -40.2844
      91 -42.0067      92 -42.0067      93 -42.8982      94 -42.8982      95 -44.0241
      96 -44.0241      97 -44.7352      98 -44.7352      99 -44.6352     100 -44.6352
     101 -42.4452     102 -42.4452     103 -43.0444     104 -43.0444     105 -41.1545
     106 -40.9635     107 -45.2483     108 -45.2158     109 -42.2987     110 -45.2271
     111 -44.4289     112 -45.2145     113 -41.9344     114 -41.9344     115 -41.1333
     116 -41.1333     117 -45.1630     118 -45.1630     119 -44.8313     120 -44.8313
     121 -45.2550     122 -45.2550     123 -44.6912     124 -44.6912     125 -41.4599
     126 -41.4599     127 -40.8563     128 -40.8563     129 -41.4804     130 -42.7328
 
 
 
 E-fermi :  -2.3949     XC(G=0):  -4.2294     alpha+bet : -3.1975

 Fermi energy:        -2.3948598499

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1269      2.00000
      2     -31.9215      2.00000
      3     -31.7277      2.00000
      4     -31.7276      2.00000
      5     -30.6323      2.00000
      6     -30.4465      2.00000
      7     -30.4464      2.00000
      8     -30.3462      2.00000
      9     -29.0649      2.00000
     10     -29.0586      2.00000
     11     -28.9516      2.00000
     12     -28.9464      2.00000
     13     -26.2040      2.00000
     14     -26.1936      2.00000
     15     -26.1797      2.00000
     16     -26.1683      2.00000
     17     -26.1610      2.00000
     18     -26.1549      2.00000
     19     -26.0229      2.00000
     20     -25.9740      2.00000
     21     -25.1326      2.00000
     22     -25.1259      2.00000
     23     -25.1101      2.00000
     24     -25.0703      2.00000
     25     -25.0673      2.00000
     26     -25.0091      2.00000
     27     -24.9904      2.00000
     28     -24.9398      2.00000
     29     -24.9381      2.00000
     30     -24.8992      2.00000
     31     -24.8972      2.00000
     32     -24.8684      2.00000
     33     -24.8397      2.00000
     34     -24.8030      2.00000
     35     -24.7524      2.00000
     36     -24.7405      2.00000
     37     -24.7115      2.00000
     38     -24.7003      2.00000
     39     -24.6995      2.00000
     40     -24.6613      2.00000
     41     -23.7339      2.00000
     42     -23.7300      2.00000
     43     -23.4403      2.00000
     44     -22.8697      2.00000
     45     -22.8669      2.00000
     46     -22.6199      2.00000
     47     -22.6161      2.00000
     48     -22.5014      2.00000
     49     -22.4968      2.00000
     50     -21.8235      2.00000
     51     -20.9997      2.00000
     52     -20.9973      2.00000
     53     -20.8936      2.00000
     54     -20.8894      2.00000
     55     -20.8341      2.00000
     56     -20.7996      2.00000
     57     -20.7632      2.00000
     58     -20.7593      2.00000
     59     -20.7064      2.00000
     60     -20.6928      2.00000
     61     -20.6131      2.00000
     62     -20.5961      2.00000
     63     -17.3701      2.00000
     64     -17.2551      2.00000
     65     -17.2107      2.00000
     66     -17.1377      2.00000
     67     -16.4859      2.00000
     68     -15.7865      2.00000
     69     -15.7264      2.00000
     70     -15.6867      2.00000
     71     -15.6786      2.00000
     72     -15.5735      2.00000
     73     -15.4499      2.00000
     74     -15.3966      2.00000
     75     -15.3372      2.00000
     76     -15.3276      2.00000
     77     -15.3251      2.00000
     78     -15.2544      2.00000
     79     -15.2375      2.00000
     80     -15.2098      2.00000
     81     -15.1967      2.00000
     82     -15.1386      2.00000
     83     -15.0763      2.00000
     84     -14.9834      2.00000
     85     -14.8727      2.00000
     86     -14.8084      2.00000
     87     -14.2329      2.00000
     88     -14.2026      2.00000
     89     -14.1364      2.00000
     90     -14.1212      2.00000
     91     -14.1184      2.00000
     92     -14.1015      2.00000
     93     -14.0801      2.00000
     94     -14.0534      2.00000
     95     -14.0275      2.00000
     96     -13.9889      2.00000
     97     -13.9815      2.00000
     98     -13.9631      2.00000
     99     -13.9618      2.00000
    100     -13.9325      2.00000
    101     -13.9314      2.00000
    102     -13.8783      2.00000
    103     -13.8430      2.00000
    104     -13.8176      2.00000
    105     -13.5745      2.00000
    106     -13.5007      2.00000
    107     -13.0808      2.00000
    108     -13.0440      2.00000
    109     -13.0010      2.00000
    110     -12.9375      2.00000
    111     -12.7755      2.00000
    112     -12.7211      2.00000
    113     -12.7049      2.00000
    114     -12.5335      2.00000
    115     -12.4555      2.00000
    116     -12.3927      2.00000
    117     -12.2440      2.00000
    118     -12.2403      2.00000
    119     -11.9297      2.00000
    120     -11.9139      2.00000
    121     -11.7410      2.00000
    122     -11.7339      2.00000
    123     -11.3779      2.00000
    124     -11.3558      2.00000
    125     -11.3260      2.00000
    126     -11.0731      2.00000
    127     -11.0506      2.00000
    128     -11.0457      2.00000
    129     -10.9980      2.00000
    130     -10.9714      2.00000
    131     -10.9601      2.00000
    132     -10.9013      2.00000
    133     -10.8906      2.00000
    134     -10.8766      2.00000
    135     -10.7751      2.00000
    136     -10.7510      2.00000
    137     -10.6713      2.00000
    138     -10.6157      2.00000
    139     -10.5716      2.00000
    140     -10.4243      2.00000
    141     -10.3628      2.00000
    142     -10.3628      2.00000
    143     -10.3500      2.00000
    144     -10.2830      2.00000
    145     -10.2214      2.00000
    146     -10.0094      2.00000
    147      -9.9947      2.00000
    148      -9.5961      2.00000
    149      -9.5902      2.00000
    150      -9.5723      2.00000
    151      -9.3365      2.00000
    152      -9.2921      2.00000
    153      -9.2650      2.00000
    154      -9.2101      2.00000
    155      -9.1158      2.00000
    156      -9.0907      2.00000
    157      -9.0802      2.00000
    158      -8.9905      2.00000
    159      -8.9863      2.00000
    160      -8.9364      2.00000
    161      -8.8921      2.00000
    162      -8.8427      2.00000
    163      -8.7745      2.00000
    164      -8.7714      2.00000
    165      -8.6774      2.00000
    166      -8.6605      2.00000
    167      -8.6476      2.00000
    168      -8.6151      2.00000
    169      -8.5616      2.00000
    170      -8.5521      2.00000
    171      -8.5517      2.00000
    172      -8.5149      2.00000
    173      -8.4421      2.00000
    174      -8.4294      2.00000
    175      -8.4033      2.00000
    176      -8.3603      2.00000
    177      -8.2878      2.00000
    178      -8.2321      2.00000
    179      -8.2117      2.00000
    180      -8.2112      2.00000
    181      -8.0946      2.00000
    182      -8.0789      2.00000
    183      -8.0250      2.00000
    184      -7.9559      2.00000
    185      -7.9313      2.00000
    186      -7.8499      2.00000
    187      -7.8206      2.00000
    188      -7.8173      2.00000
    189      -7.7319      2.00000
    190      -7.7296      2.00000
    191      -7.7021      2.00000
    192      -7.6242      2.00000
    193      -7.6036      2.00000
    194      -7.5714      2.00000
    195      -7.4795      2.00000
    196      -7.4645      2.00000
    197      -7.4332      2.00000
    198      -7.3975      2.00000
    199      -7.3660      2.00000
    200      -7.2736      2.00000
    201      -7.2428      2.00000
    202      -7.0486      2.00000
    203      -6.9329      2.00000
    204      -6.9216      2.00000
    205      -6.8152      2.00000
    206      -6.7387      2.00000
    207      -6.7267      2.00000
    208      -6.7019      2.00000
    209      -6.6734      2.00000
    210      -6.5822      2.00000
    211      -6.5771      2.00000
    212      -6.5703      2.00000
    213      -6.4957      2.00000
    214      -6.2770      2.00000
    215      -6.2432      2.00000
    216      -6.0758      2.00000
    217      -6.0421      2.00000
    218      -5.7138      2.00000
    219      -5.6726      2.00000
    220      -5.6477      2.00000
    221      -5.6326      2.00000
    222      -5.5678      2.00000
    223      -5.5454      2.00000
    224      -5.5097      2.00000
    225      -5.4874      2.00000
    226      -5.4725      2.00000
    227      -5.4548      2.00000
    228      -5.3828      2.00000
    229      -5.3812      2.00000
    230      -5.3362      2.00000
    231      -5.2823      2.00000
    232      -5.2565      2.00000
    233      -5.1355      2.00000
    234      -5.0387      2.00000
    235      -5.0266      2.00000
    236      -4.9791      2.00000
    237      -4.9180      2.00000
    238      -4.9039      2.00000
    239      -4.8384      2.00000
    240      -4.8158      2.00000
    241      -4.7452      2.00000
    242      -4.6595      2.00000
    243      -4.6440      2.00000
    244      -4.5988      2.00000
    245      -4.5964      2.00000
    246      -4.5718      2.00000
    247      -4.5504      2.00000
    248      -4.5406      2.00000
    249      -4.4954      2.00000
    250      -4.4753      2.00000
    251      -4.4461      2.00000
    252      -4.3745      2.00000
    253      -4.3711      2.00000
    254      -4.2886      2.00000
    255      -4.2661      2.00000
    256      -4.2164      2.00000
    257      -4.1738      2.00000
    258      -4.1696      2.00000
    259      -4.0738      2.00000
    260      -3.9036      2.00000
    261      -3.7495      2.00000
    262      -3.5541      2.00000
    263      -3.5444      2.00000
    264      -3.4468      2.00000
    265      -3.3450      2.00000
    266      -3.1373      2.00000
    267      -3.0754      2.00000
    268      -2.9110      2.00000
    269      -2.8777      2.00000
    270      -2.8477      2.00000
    271      -2.8017      2.00000
    272      -2.7732      2.00000
    273      -2.7338      2.00000
    274      -2.5617      2.00000
    275      -2.5584      2.00000
    276      -2.5365      1.99994
    277      -2.5304      1.99987
    278      -2.4867      1.99060
    279      -2.4391      1.78963
    280      -2.3776      0.62502
    281      -2.3698      0.47831
    282      -2.3118      0.01877
    283      -2.1680      0.00000
    284      -1.2204      0.00000
    285      -1.0853      0.00000
    286      -0.9325      0.00000
    287      -0.9125      0.00000
    288      -0.4290      0.00000
    289      -0.4274      0.00000
    290      -0.3980      0.00000
    291      -0.2630      0.00000
    292       0.0374      0.00000
    293       0.1035      0.00000
    294       0.6039      0.00000
    295       0.6402      0.00000
    296       0.7253      0.00000
    297       0.7462      0.00000
    298       1.0992      0.00000
    299       1.1251      0.00000
    300       1.3308      0.00000
    301       1.5463      0.00000
    302       1.6059      0.00000
    303       1.6785      0.00000
    304       1.6941      0.00000
    305       1.7951      0.00000
    306       1.8073      0.00000
    307       1.8670      0.00000
    308       1.9009      0.00000
    309       2.0140      0.00000
    310       2.1204      0.00000
    311       2.1258      0.00000
    312       2.1758      0.00000
    313       2.2823      0.00000
    314       2.3260      0.00000
    315       2.3815      0.00000
    316       2.4280      0.00000
    317       2.4708      0.00000
    318       2.4776      0.00000
    319       2.5159      0.00000
    320       2.5885      0.00000
    321       2.5943      0.00000
    322       2.6473      0.00000
    323       2.7064      0.00000
    324       2.7346      0.00000
    325       2.7632      0.00000
    326       2.7755      0.00000
    327       2.8238      0.00000
    328       2.8886      0.00000
    329       2.9223      0.00000
    330       2.9669      0.00000
    331       2.9998      0.00000
    332       3.0005      0.00000
    333       3.0491      0.00000
    334       3.0671      0.00000
    335       3.2157      0.00000
    336       3.2391      0.00000
    337       3.2495      0.00000
    338       3.3040      0.00000
    339       3.3461      0.00000
    340       3.3600      0.00000
    341       3.4483      0.00000
    342       3.4867      0.00000
    343       3.4983      0.00000
    344       3.5647      0.00000
    345       3.5871      0.00000
    346       3.6467      0.00000
    347       3.7095      0.00000
    348       3.7476      0.00000
    349       3.7784      0.00000
    350       3.7985      0.00000
    351       3.8511      0.00000
    352       3.8547      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1269      2.00000
      2     -31.9215      2.00000
      3     -31.7277      2.00000
      4     -31.7276      2.00000
      5     -30.6323      2.00000
      6     -30.4465      2.00000
      7     -30.4464      2.00000
      8     -30.3462      2.00000
      9     -29.0643      2.00000
     10     -29.0579      2.00000
     11     -28.9523      2.00000
     12     -28.9471      2.00000
     13     -26.2047      2.00000
     14     -26.1936      2.00000
     15     -26.1798      2.00000
     16     -26.1683      2.00000
     17     -26.1611      2.00000
     18     -26.1561      2.00000
     19     -26.0214      2.00000
     20     -25.9732      2.00000
     21     -25.1340      2.00000
     22     -25.1278      2.00000
     23     -25.1098      2.00000
     24     -25.0702      2.00000
     25     -25.0672      2.00000
     26     -25.0088      2.00000
     27     -24.9905      2.00000
     28     -24.9324      2.00000
     29     -24.9305      2.00000
     30     -24.8994      2.00000
     31     -24.8974      2.00000
     32     -24.8672      2.00000
     33     -24.8376      2.00000
     34     -24.8065      2.00000
     35     -24.7515      2.00000
     36     -24.7504      2.00000
     37     -24.7161      2.00000
     38     -24.7020      2.00000
     39     -24.6933      2.00000
     40     -24.6650      2.00000
     41     -23.7337      2.00000
     42     -23.7298      2.00000
     43     -23.4403      2.00000
     44     -22.8699      2.00000
     45     -22.8671      2.00000
     46     -22.6196      2.00000
     47     -22.6158      2.00000
     48     -22.5014      2.00000
     49     -22.4967      2.00000
     50     -21.8235      2.00000
     51     -21.0000      2.00000
     52     -20.9975      2.00000
     53     -20.8920      2.00000
     54     -20.8874      2.00000
     55     -20.8343      2.00000
     56     -20.8010      2.00000
     57     -20.7651      2.00000
     58     -20.7603      2.00000
     59     -20.7060      2.00000
     60     -20.6922      2.00000
     61     -20.6130      2.00000
     62     -20.5961      2.00000
     63     -17.3823      2.00000
     64     -17.2535      2.00000
     65     -17.1960      2.00000
     66     -17.1375      2.00000
     67     -16.4895      2.00000
     68     -15.7866      2.00000
     69     -15.7256      2.00000
     70     -15.6837      2.00000
     71     -15.6794      2.00000
     72     -15.5717      2.00000
     73     -15.4536      2.00000
     74     -15.3729      2.00000
     75     -15.3346      2.00000
     76     -15.3225      2.00000
     77     -15.2967      2.00000
     78     -15.2634      2.00000
     79     -15.2372      2.00000
     80     -15.2077      2.00000
     81     -15.1951      2.00000
     82     -15.1195      2.00000
     83     -15.0461      2.00000
     84     -14.9829      2.00000
     85     -14.9317      2.00000
     86     -14.8710      2.00000
     87     -14.2303      2.00000
     88     -14.2214      2.00000
     89     -14.1365      2.00000
     90     -14.1222      2.00000
     91     -14.1209      2.00000
     92     -14.0967      2.00000
     93     -14.0829      2.00000
     94     -14.0652      2.00000
     95     -14.0378      2.00000
     96     -13.9892      2.00000
     97     -13.9821      2.00000
     98     -13.9655      2.00000
     99     -13.9629      2.00000
    100     -13.9319      2.00000
    101     -13.9311      2.00000
    102     -13.8784      2.00000
    103     -13.8430      2.00000
    104     -13.8214      2.00000
    105     -13.5648      2.00000
    106     -13.5103      2.00000
    107     -13.0807      2.00000
    108     -13.0135      2.00000
    109     -12.9217      2.00000
    110     -12.9143      2.00000
    111     -12.7968      2.00000
    112     -12.7459      2.00000
    113     -12.6236      2.00000
    114     -12.5572      2.00000
    115     -12.5370      2.00000
    116     -12.3922      2.00000
    117     -12.2540      2.00000
    118     -12.2354      2.00000
    119     -11.9180      2.00000
    120     -11.8816      2.00000
    121     -11.7693      2.00000
    122     -11.7592      2.00000
    123     -11.3685      2.00000
    124     -11.3525      2.00000
    125     -11.3253      2.00000
    126     -11.0611      2.00000
    127     -11.0380      2.00000
    128     -11.0273      2.00000
    129     -11.0121      2.00000
    130     -10.9875      2.00000
    131     -10.9679      2.00000
    132     -10.9082      2.00000
    133     -10.8979      2.00000
    134     -10.8731      2.00000
    135     -10.7659      2.00000
    136     -10.7364      2.00000
    137     -10.6653      2.00000
    138     -10.6110      2.00000
    139     -10.5742      2.00000
    140     -10.4410      2.00000
    141     -10.3875      2.00000
    142     -10.3704      2.00000
    143     -10.3637      2.00000
    144     -10.2790      2.00000
    145     -10.2164      2.00000
    146     -10.0078      2.00000
    147      -9.9921      2.00000
    148      -9.5876      2.00000
    149      -9.4648      2.00000
    150      -9.4418      2.00000
    151      -9.4312      2.00000
    152      -9.4138      2.00000
    153      -9.3100      2.00000
    154      -9.2405      2.00000
    155      -9.1212      2.00000
    156      -9.0577      2.00000
    157      -9.0353      2.00000
    158      -8.9813      2.00000
    159      -8.9590      2.00000
    160      -8.9174      2.00000
    161      -8.8709      2.00000
    162      -8.8220      2.00000
    163      -8.8152      2.00000
    164      -8.7539      2.00000
    165      -8.7136      2.00000
    166      -8.6990      2.00000
    167      -8.6536      2.00000
    168      -8.6482      2.00000
    169      -8.6238      2.00000
    170      -8.6000      2.00000
    171      -8.4943      2.00000
    172      -8.4807      2.00000
    173      -8.4519      2.00000
    174      -8.4162      2.00000
    175      -8.3995      2.00000
    176      -8.3404      2.00000
    177      -8.2599      2.00000
    178      -8.2394      2.00000
    179      -8.2252      2.00000
    180      -8.2232      2.00000
    181      -8.1426      2.00000
    182      -8.1023      2.00000
    183      -7.9657      2.00000
    184      -7.9473      2.00000
    185      -7.9302      2.00000
    186      -7.8655      2.00000
    187      -7.8562      2.00000
    188      -7.8108      2.00000
    189      -7.7338      2.00000
    190      -7.7238      2.00000
    191      -7.6111      2.00000
    192      -7.6055      2.00000
    193      -7.5779      2.00000
    194      -7.5700      2.00000
    195      -7.5518      2.00000
    196      -7.4576      2.00000
    197      -7.4390      2.00000
    198      -7.4077      2.00000
    199      -7.3687      2.00000
    200      -7.2625      2.00000
    201      -7.2545      2.00000
    202      -7.0437      2.00000
    203      -6.9256      2.00000
    204      -6.9246      2.00000
    205      -6.8220      2.00000
    206      -6.7418      2.00000
    207      -6.7186      2.00000
    208      -6.6832      2.00000
    209      -6.6734      2.00000
    210      -6.6463      2.00000
    211      -6.5908      2.00000
    212      -6.5406      2.00000
    213      -6.4886      2.00000
    214      -6.2439      2.00000
    215      -6.2081      2.00000
    216      -6.0698      2.00000
    217      -6.0428      2.00000
    218      -5.7034      2.00000
    219      -5.6438      2.00000
    220      -5.6309      2.00000
    221      -5.6268      2.00000
    222      -5.5976      2.00000
    223      -5.5367      2.00000
    224      -5.5355      2.00000
    225      -5.5015      2.00000
    226      -5.4796      2.00000
    227      -5.4609      2.00000
    228      -5.3808      2.00000
    229      -5.3743      2.00000
    230      -5.3364      2.00000
    231      -5.2876      2.00000
    232      -5.2848      2.00000
    233      -5.1502      2.00000
    234      -4.9973      2.00000
    235      -4.9896      2.00000
    236      -4.9791      2.00000
    237      -4.9367      2.00000
    238      -4.9294      2.00000
    239      -4.8123      2.00000
    240      -4.8118      2.00000
    241      -4.7457      2.00000
    242      -4.6743      2.00000
    243      -4.6223      2.00000
    244      -4.6109      2.00000
    245      -4.5979      2.00000
    246      -4.5948      2.00000
    247      -4.5453      2.00000
    248      -4.5135      2.00000
    249      -4.4880      2.00000
    250      -4.4707      2.00000
    251      -4.4506      2.00000
    252      -4.3951      2.00000
    253      -4.3545      2.00000
    254      -4.3136      2.00000
    255      -4.2714      2.00000
    256      -4.2305      2.00000
    257      -4.2267      2.00000
    258      -4.1639      2.00000
    259      -4.0939      2.00000
    260      -3.9051      2.00000
    261      -3.7578      2.00000
    262      -3.5585      2.00000
    263      -3.5428      2.00000
    264      -3.4444      2.00000
    265      -3.3404      2.00000
    266      -3.1361      2.00000
    267      -3.0696      2.00000
    268      -2.9559      2.00000
    269      -2.8755      2.00000
    270      -2.7998      2.00000
    271      -2.7784      2.00000
    272      -2.7392      2.00000
    273      -2.5600      2.00000
    274      -2.5532      1.99999
    275      -2.5362      1.99994
    276      -2.5132      1.99918
    277      -2.4909      1.99342
    278      -2.4685      1.96273
    279      -2.4532      1.90122
    280      -2.4491      1.87492
    281      -2.3842      0.76406
    282      -2.3764      0.60241
    283      -1.8396      0.00000
    284      -1.7346      0.00000
    285      -1.7089      0.00000
    286      -1.6038      0.00000
    287      -0.5111      0.00000
    288      -0.4666      0.00000
    289      -0.1444      0.00000
    290       0.0034      0.00000
    291       0.2891      0.00000
    292       0.4658      0.00000
    293       0.5062      0.00000
    294       0.6232      0.00000
    295       0.6538      0.00000
    296       0.8759      0.00000
    297       0.9255      0.00000
    298       1.0301      0.00000
    299       1.0467      0.00000
    300       1.1362      0.00000
    301       1.2253      0.00000
    302       1.3791      0.00000
    303       1.5024      0.00000
    304       1.7285      0.00000
    305       1.7725      0.00000
    306       1.7924      0.00000
    307       1.9122      0.00000
    308       1.9176      0.00000
    309       1.9396      0.00000
    310       2.0276      0.00000
    311       2.0289      0.00000
    312       2.0599      0.00000
    313       2.1881      0.00000
    314       2.2519      0.00000
    315       2.2541      0.00000
    316       2.3566      0.00000
    317       2.4273      0.00000
    318       2.4560      0.00000
    319       2.4733      0.00000
    320       2.5378      0.00000
    321       2.6106      0.00000
    322       2.6481      0.00000
    323       2.6545      0.00000
    324       2.7128      0.00000
    325       2.7779      0.00000
    326       2.7826      0.00000
    327       2.8013      0.00000
    328       2.8951      0.00000
    329       2.9366      0.00000
    330       2.9521      0.00000
    331       2.9981      0.00000
    332       3.0883      0.00000
    333       3.0966      0.00000
    334       3.1650      0.00000
    335       3.2132      0.00000
    336       3.2567      0.00000
    337       3.2756      0.00000
    338       3.3282      0.00000
    339       3.3417      0.00000
    340       3.3788      0.00000
    341       3.4067      0.00000
    342       3.4626      0.00000
    343       3.5083      0.00000
    344       3.5507      0.00000
    345       3.5807      0.00000
    346       3.6156      0.00000
    347       3.6372      0.00000
    348       3.6787      0.00000
    349       3.7270      0.00000
    350       3.7456      0.00000
    351       3.7652      0.00000
    352       3.8903      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.631  -0.416   0.000  -0.009  -0.001   0.000  -0.009  -0.001
 -0.416  -1.785   0.000  -0.010  -0.001   0.000  -0.009  -0.001
  0.000   0.000 -17.423  -0.000  -0.000 -17.152  -0.000  -0.000
 -0.009  -0.010  -0.000 -17.426  -0.002  -0.000 -17.156  -0.002
 -0.001  -0.001  -0.000  -0.002 -17.427  -0.000  -0.002 -17.157
  0.000   0.000 -17.152  -0.000  -0.000 -16.879  -0.000  -0.000
 -0.009  -0.009  -0.000 -17.156  -0.002  -0.000 -16.883  -0.001
 -0.001  -0.001  -0.000  -0.002 -17.157  -0.000  -0.001 -16.884
 -0.000  -0.000  -0.001   0.000   0.000  -0.001   0.000   0.000
 -0.000  -0.000  -0.010   0.000   0.000  -0.010   0.000   0.000
 -0.001  -0.000  -0.000  -0.012   0.001  -0.000  -0.011   0.001
 -0.001  -0.000   0.000  -0.001  -0.010   0.000  -0.001  -0.010
 -0.002  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.144  -0.013   0.000   0.146   0.013   0.000   0.000   0.000   0.001   0.001
 -0.007   0.208   0.000   0.197   0.066   0.000  -0.121  -0.057   0.000   0.000  -0.003  -0.007  -0.005
  0.000   0.000   3.439   0.000   0.000  -1.413   0.000   0.000  -0.006   0.054   0.000   0.000   0.000
 -0.144   0.197   0.000   3.004  -0.211   0.000  -1.029   0.191   0.000   0.000   0.053  -0.026  -0.016
 -0.013   0.066   0.000  -0.211   3.012   0.000   0.191  -1.042   0.000   0.000  -0.030   0.016   0.039
  0.000   0.000  -1.413   0.000   0.000   1.399   0.000   0.000   0.005  -0.033   0.000   0.000   0.000
  0.146  -0.121   0.000  -1.029   0.191   0.000   1.064  -0.170   0.000   0.000  -0.030   0.024   0.014
  0.013  -0.057   0.000   0.191  -1.042   0.000  -0.170   1.081   0.000   0.000   0.026   0.001  -0.033
  0.000   0.000  -0.006   0.000   0.000   0.005   0.000   0.000   0.007  -0.001   0.000   0.000   0.000
  0.000   0.000   0.054   0.000   0.000  -0.033   0.000   0.000  -0.001   0.006   0.000   0.000   0.000
  0.000  -0.003   0.000   0.053  -0.030   0.000  -0.030   0.026   0.000   0.000   0.007  -0.002   0.000
  0.001  -0.007   0.000  -0.026   0.016   0.000   0.024   0.001   0.000   0.000  -0.002   0.003   0.000
  0.001  -0.005   0.000  -0.016   0.039   0.000   0.014  -0.033   0.000   0.000   0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193073
  Edisp (eV):   -9.71904

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  112990.40363112110.38692************    -0.00000    -0.00000   257.19502
  Hartree122057.06030121631.24306************    -0.00000    -0.00000   186.95745
  E(xc)   -2499.91378 -2502.31347 -2497.71777     0.00000    -0.00000     0.93653
  Local  ************************228184.00194     0.00000     0.00000  -430.37320
  n-local  -655.88566  -661.55601  -669.01353     0.00000    -0.00000    -1.63284
  augment   150.21860   162.48159   153.30071     0.00000     0.00000    -0.45703
  Kinetic 10165.08695 10334.56351 10152.56717     0.00001     0.00000   -10.89687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.49236   -11.70684    -8.06930     0.00000    -0.00000     0.37601
  -------------------------------------------------------------------------------------
  Total      11.44943     6.01694   -14.40655     0.00000     0.00000     2.10508
  in kB       4.97870     2.61642    -6.26458     0.00000     0.00000     0.91538
  external pressure =        0.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.775E+02 -.152E-11 0.621E+03   -.780E+02 0.876E-15 -.625E+03   0.365E+00 0.000E+00 0.338E+01   0.145E+00 0.593E-12 -.399E+00
   -.585E+02 0.340E-11 0.730E+02   0.598E+02 -.583E-13 -.761E+02   -.110E+01 0.000E+00 0.284E+01   -.797E-02 0.451E-12 -.186E+00
   0.624E+02 -.581E+02 -.171E+00   -.626E+02 0.581E+02 -.344E+01   0.118E+00 0.186E+00 0.304E+01   0.403E-01 -.131E+00 -.731E-02
   0.624E+02 0.581E+02 -.171E+00   -.626E+02 -.581E+02 -.344E+01   0.118E+00 -.186E+00 0.304E+01   0.403E-01 0.131E+00 -.731E-02
   -.599E+02 -.136E-11 0.783E+02   0.603E+02 -.426E-13 -.818E+02   -.346E+00 0.000E+00 0.310E+01   -.782E-03 -.616E-12 -.673E-01
   0.810E+02 0.892E-12 0.622E+03   -.809E+02 0.142E-13 -.626E+03   0.552E-01 0.000E+00 0.384E+01   -.145E+00 -.546E-12 0.278E+00
   -.597E+02 -.798E+02 0.661E+03   0.604E+02 0.791E+02 -.665E+03   -.324E+00 0.449E+00 0.349E+01   -.267E+00 0.293E+00 -.919E-01
   -.597E+02 0.798E+02 0.661E+03   0.604E+02 -.791E+02 -.665E+03   -.324E+00 -.449E+00 0.349E+01   -.267E+00 -.293E+00 -.919E-01
   0.359E+01 -.622E+01 0.726E+02   -.328E+01 0.535E+01 -.754E+02   -.617E+00 0.121E+01 0.351E+01   0.115E-01 -.453E-01 -.514E-01
   0.359E+01 0.622E+01 0.726E+02   -.328E+01 -.535E+01 -.754E+02   -.617E+00 -.121E+01 0.351E+01   0.115E-01 0.453E-01 -.514E-01
   -.104E+02 -.759E+01 -.312E+03   0.101E+02 0.721E+01 0.308E+03   0.211E+00 0.560E+00 0.442E+01   0.333E-03 -.591E-02 -.277E-01
   -.104E+02 0.759E+01 -.312E+03   0.101E+02 -.721E+01 0.308E+03   0.211E+00 -.560E+00 0.442E+01   0.333E-03 0.591E-02 -.277E-01
   0.936E+01 0.502E-12 -.313E+03   -.101E+02 0.194E-14 0.310E+03   0.929E+00 0.000E+00 0.275E+01   0.553E-02 -.665E-14 -.212E-01
   0.162E+02 0.362E-12 -.312E+03   -.167E+02 0.444E-14 0.310E+03   0.510E+00 0.000E+00 0.284E+01   0.466E-02 -.138E-13 -.356E-01
   -.641E+01 0.842E+01 -.313E+03   0.576E+01 -.766E+01 0.309E+03   0.103E+01 -.453E+00 0.440E+01   -.717E-04 -.120E-01 -.248E-01
   -.641E+01 -.842E+01 -.313E+03   0.576E+01 0.766E+01 0.309E+03   0.103E+01 0.453E+00 0.440E+01   -.717E-04 0.120E-01 -.248E-01
   0.996E+00 0.344E+00 -.454E+03   -.108E+01 -.133E+01 0.450E+03   -.320E+00 0.126E+01 0.425E+01   0.686E-02 -.432E-01 -.944E-01
   0.996E+00 -.344E+00 -.454E+03   -.108E+01 0.133E+01 0.450E+03   -.320E+00 -.126E+01 0.425E+01   0.686E-02 0.432E-01 -.944E-01
   0.894E+01 0.292E+01 -.439E+03   -.815E+01 -.200E+01 0.433E+03   -.134E+01 -.940E+00 0.673E+01   -.498E-02 -.405E-01 -.115E+00
   0.894E+01 -.292E+01 -.439E+03   -.815E+01 0.200E+01 0.433E+03   -.134E+01 0.940E+00 0.673E+01   -.498E-02 0.405E-01 -.115E+00
   0.205E+02 -.919E+01 0.777E+03   -.202E+02 0.827E+01 -.784E+03   -.264E+00 0.125E+01 0.664E+01   0.251E-01 0.207E+00 -.270E+00
   0.205E+02 0.919E+01 0.777E+03   -.202E+02 -.827E+01 -.784E+03   -.264E+00 -.125E+01 0.664E+01   0.251E-01 -.207E+00 -.270E+00
   -.332E+01 0.365E+01 0.780E+03   0.310E+01 -.372E+01 -.783E+03   0.307E+00 -.393E+00 0.243E+01   0.277E-01 0.184E+00 0.207E+00
   -.332E+01 -.365E+01 0.780E+03   0.310E+01 0.372E+01 -.783E+03   0.307E+00 0.393E+00 0.243E+01   0.277E-01 -.184E+00 0.207E+00
   0.555E+02 0.721E-12 0.160E+02   -.558E+02 0.906E-14 -.165E+02   0.447E+00 0.000E+00 0.104E+01   -.272E-01 0.718E-12 -.201E+00
   -.651E+02 -.403E-13 -.344E+03   0.656E+02 0.164E-13 0.344E+03   -.649E+00 0.000E+00 0.844E+00   0.118E-01 0.888E-12 -.174E+00
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 -----------------------------------------------------------------------------------------------
   -.257E+02 0.917E-10 -.335E+03   -.171E-12 -.319E-12 -.284E-11   0.258E+02 0.000E+00 0.341E+03   -.947E-01 0.425E-12 -.544E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35677      8.02780      2.96152         0.000077      0.000000     -0.534977
      4.71538      8.02780      5.21437         0.094140      0.000000     -0.340548
      5.59174     12.97121      5.13454         0.022196      0.016839     -0.530535
      5.59174      3.08439      5.13454         0.022196     -0.016839     -0.530535
      0.04261      0.00000      5.15221         0.045731      0.000000     -0.415011
      3.70013      0.00000      2.89872         0.012003      0.000000     -0.474182
      2.80734      4.95110      2.98771        -0.007165      0.044806     -0.529737
      2.80734     11.10450      2.98771        -0.007165     -0.044806     -0.529737
      9.01038     11.98722      3.97352        -0.297571      0.304769      0.709651
      9.01038      4.06838      3.97352        -0.297571     -0.304769      0.709651
      1.25367     11.97471      8.84148        -0.092118      0.128608      0.367229
      1.25367      4.08089      8.84148        -0.092118     -0.128608      0.367229
      8.36943      0.00000      8.97462         0.143065      0.000000      0.424355
      3.56882      8.02780      8.96228        -0.040422      0.000000      0.499568
      5.99483     12.08974      8.90904         0.401586      0.302866      0.366890
      5.99483      3.96586      8.90904         0.401586     -0.302866      0.366890
      8.46814     13.31242      7.22346        -0.424297      0.228545     -0.079163
      8.46814      2.74318      7.22346        -0.424297     -0.228545     -0.079163
      3.72694     10.77010      7.19117        -0.570813     -0.080469      1.007828
      3.72694      5.28550      7.19117        -0.570813      0.080469      1.007828
      9.51520      5.29229      1.15046         0.106077      0.544892     -0.693957
      9.51520     10.76331      1.15046         0.106077     -0.544892     -0.693957
      4.67417      2.74755      1.18250         0.121579     -0.276733     -0.144572
      4.67417     13.30805      1.18250         0.121579      0.276733     -0.144572
      1.46654      8.02780      5.14752         0.127812      0.000000      0.385413
      7.67955      8.02780      6.43015        -0.109920      0.000000      0.492946
      2.77959     14.26197      5.65957        -0.029641     -0.091009      0.480930
      2.77959      1.79363      5.65957        -0.029641      0.091009      0.480930
      6.90201      0.00000      3.48353        -0.100649      0.000000      0.490088
      0.71769      0.00000      2.15093        -0.012475      0.000000      0.360336
      5.67772      6.21733      2.94090         0.126583     -0.128447      0.272841
      5.67772      9.83827      2.94090         0.126583      0.128447      0.272841
      4.51680     11.87333      7.81998        -0.623939     -0.009903     -0.711283
      4.51680      4.18227      7.81998        -0.623939      0.009903     -0.711283
      9.28914     12.21298      7.80181        -0.509410     -0.059012     -0.369482
      9.28914      3.84262      7.80181        -0.509410      0.059012     -0.369482
      7.07589     13.11506      7.73633         0.628260      0.487386     -0.541614
      7.07589      2.94054      7.73633         0.628260     -0.487386     -0.541614
      8.99934     14.61120      7.80832         0.129563     -0.376464     -0.293410
      8.99934      1.44440      7.80832         0.129563      0.376464     -0.293410
      4.22936      9.48951      7.84674         0.176511      0.441084     -0.583417
      4.22936      6.56609      7.84674         0.176511     -0.441084     -0.583417
      2.31097     10.98779      7.67805         1.019695     -0.790438     -0.966957
      2.31097      5.06781      7.67805         1.019695      0.790438     -0.966957
      8.50795     13.38868      5.76892         0.068883     -0.004744      0.726796
      8.50795      2.66692      5.76892         0.068883      0.004744      0.726796
      3.83976     10.72829      5.75661        -0.000783     -0.020272      0.287784
      3.83976      5.32731      5.75661        -0.000783      0.020272      0.287784
      1.74633      8.02780      8.20993        -0.505840      0.000000     -0.407166
      7.50103     10.81066      4.95315        -0.442302     -0.556705     -0.366195
      7.50103      5.24494      4.95315        -0.442302      0.556705     -0.366195
      1.96793     13.85836      8.48047        -0.115128     -0.011784     -0.684880
      1.96793      2.19724      8.48047        -0.115128      0.011784     -0.684880
      6.83177     10.24522      8.60524         0.120214      0.032099     -0.265053
      6.83177      5.81038      8.60524         0.120214     -0.032099     -0.265053
      0.81078     11.01822      5.25016        -0.142384      0.195139     -0.151113
      0.81078      5.03738      5.25016        -0.142384     -0.195139     -0.151113
      2.87881      8.02780      2.31271        -0.459391      0.000000      0.613195
      3.87924      3.86202      0.61943         0.033566     -0.017433      0.261198
      3.87924     12.19358      0.61943         0.033566      0.017433      0.261198
      8.71393      4.17614      0.63980        -0.302609     -0.261921      0.492889
      8.71393     11.87946      0.63980        -0.302609      0.261921      0.492889
      1.31049      5.11998      0.71671         0.344232      0.023664      0.251493
      1.31049     10.93562      0.71671         0.344232     -0.023664      0.251493
      9.00998      6.58042      0.61710        -0.100423     -0.182454      0.592261
      9.00998      9.47518      0.61710        -0.100423      0.182454      0.592261
      4.19269      1.46434      0.59553         0.052255      0.287353      0.276067
      4.19269     14.59126      0.59553         0.052255     -0.287353      0.276067
      6.10253      2.92915      0.79936         0.031289      0.021926      0.320389
      6.10253     13.12645      0.79936         0.031289     -0.021926      0.320389
      9.49375      5.34804      2.70780         0.043145      0.882355     -1.295461
      9.49375     10.70756      2.70780         0.043145     -0.882355     -1.295461
      4.53883      2.69686      2.69065        -0.196740      0.048100     -0.128636
      4.53883     13.35874      2.69065        -0.196740     -0.048100     -0.128636
      5.45106      8.02780     10.05314        -0.368361      0.000000      0.308616
      6.50995      0.00000      8.42254        -0.853057      0.000000     -0.927007
      0.71108      0.00000      9.86821        -0.296984      0.000000      0.874211
      0.84037      2.72740      3.49361         0.238994     -0.236564      0.233996
      0.84037     13.32820      3.49361         0.238994      0.236564      0.233996
      5.27331     13.81751      9.86323        -0.251918     -0.533138      0.688594
      5.27331      2.23809      9.86323        -0.251918      0.533138      0.688594
      0.39678     10.28065      9.72253         0.075050      0.257024      0.377823
      0.39678      5.77495      9.72253         0.075050     -0.257024      0.377823
      7.55194      2.99139      3.14979        -0.001713     -0.231365      0.086768
      7.55194     13.06421      3.14979        -0.001713      0.231365      0.086768
      5.52965      0.00000      6.05690        -0.041903      0.000000     -0.581939
      1.65641      8.02780      7.19707        -0.101141      0.000000     -0.094789
      0.83415      8.02780      8.56123         0.227847      0.000000     -0.075703
      6.83036     10.47086      4.15908         0.419299      0.272566      0.652429
      6.83036      5.58474      4.15908         0.419299     -0.272566      0.652429
      7.70100      9.96269      5.43494         0.008281      0.475981     -0.292836
      7.70100      6.09291      5.43494         0.008281     -0.475981     -0.292836
      2.46981     13.84420      7.56044        -0.120493      0.120349      0.418819
      2.46981      2.21140      7.56044        -0.120493     -0.120349      0.418819
      1.12200     14.29659      8.15975         0.262459     -0.149803      0.364802
      1.12200      1.75901      8.15975         0.262459      0.149803      0.364802
      7.59389     10.21283      7.97541        -0.058069     -0.026253      0.188192
      7.59389      5.84277      7.97541        -0.058069      0.026253      0.188192
      6.13038      9.73917      8.11138         0.005082     -0.031266      0.200812
      6.13038      6.31643      8.11138         0.005082      0.031266      0.200812
      0.90958     10.04066      5.12232         0.020994      0.049293      0.068967
      0.90958      6.01494      5.12232         0.020994     -0.049293      0.068967
      1.20571     11.22620      6.11527        -0.018298     -0.109149     -0.085523
      1.20571      4.82940      6.11527        -0.018298      0.109149     -0.085523
      2.54373      8.02780      3.23866        -0.086892      0.000000     -0.340053
      3.84345      8.02780      2.41978         0.534771      0.000000     -0.318324
      5.53523      8.02780     11.03178        -0.012617      0.000000     -0.385486
      6.34594      8.02780      9.65387        -0.008740      0.000000      0.087646
      6.19153      0.00000      7.38615        -0.132447      0.000000      0.437603
      0.96364      0.00000     10.82592        -0.176384      0.000000     -0.809837
      5.67280      0.00000      8.92960         0.303260      0.000000     -0.154664
      1.52339      0.00000      9.32209         0.162673      0.000000      0.223698
      1.55067      2.45573      4.12858        -0.160286      0.069597     -0.158413
      1.55067     13.59987      4.12858        -0.160286     -0.069597     -0.158413
      0.72293      1.94311      2.87632         0.025004     -0.093254     -0.101103
      0.72293     14.11249      2.87632         0.025004      0.093254     -0.101103
      4.69799     13.83003     10.67816         0.519812     -0.004113     -0.570232
      4.69799      2.22557     10.67816         0.519812      0.004113     -0.570232
      6.08882     14.34947     10.07481         0.006212      0.199625      0.222975
      6.08882      1.70613     10.07481         0.006212     -0.199625      0.222975
      9.18609     10.22692     10.28124         0.308949      0.051194     -0.111450
      9.18609      5.82868     10.28124         0.308949     -0.051194     -0.111450
      1.08724      9.68842     10.13884        -0.096670     -0.109114      0.054935
      1.08724      6.36718     10.13884        -0.096670      0.109114      0.054935
      7.49040      2.00263      3.19195         0.017792      0.100413     -0.090100
      7.49040     14.05297      3.19195         0.017792     -0.100413     -0.090100
      7.21427      3.20512      2.24014        -0.201909      0.018618     -0.360145
      7.21427     12.85048      2.24014        -0.201909     -0.018618     -0.360145
      5.95105      0.00000      5.08223         0.064970      0.000000      0.664999
      4.54234      0.00000      5.94586         0.453106      0.000000      0.260833
 -----------------------------------------------------------------------------------
    total drift:                                0.022605      0.000000      0.008131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -657.6407350986 eV

  energy  without entropy=     -657.5736407009  energy(sigma->0) =     -657.60718790
 
 d Force = 0.4203966E+00[-0.164E+00, 0.100E+01]  d Energy = 0.4332520E+00-0.129E-01
 d Force = 0.7151373E+02[ 0.743E+02, 0.687E+02]  d Ewald  = 0.7149678E+02 0.169E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3583120E+00  (-0.5779971E+01)
 number of electron     560.0000086 magnetization 
 augmentation part       34.5832430 magnetization 

  free energy =  -0.648279189794E+03  energy without entropy=  -0.648214654568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1024406E+01  (-0.9981295E+00)
 number of electron     560.0000098 magnetization 
 augmentation part       34.3385457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2093
  0.2093

  free energy =  -0.649303595551E+03  energy without entropy=  -0.649303567338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) : 0.7646831E+00  (-0.8136568E+00)
 number of electron     560.0000082 magnetization 
 augmentation part       34.5037370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5595
  0.9999  0.1191

  free energy =  -0.648538912441E+03  energy without entropy=  -0.648484264390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3098668E+00  (-0.6804166E+00)
 number of electron     560.0000083 magnetization 
 augmentation part       35.0095182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4583
  1.0970  0.1655  0.1123

  free energy =  -0.648848779266E+03  energy without entropy=  -0.648818257185E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4200754E+00  (-0.2807319E+00)
 number of electron     560.0000091 magnetization 
 augmentation part       34.4854503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6323
  1.3925  0.8810  0.1278  0.1278

  free energy =  -0.648428703832E+03  energy without entropy=  -0.648375034974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2017684E-01  (-0.1909750E+00)
 number of electron     560.0000085 magnetization 
 augmentation part       34.5234260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7032
  1.9629  0.9945  0.3043  0.1270  0.1270

  free energy =  -0.648448880671E+03  energy without entropy=  -0.648386472420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2934315E-01  (-0.2613887E-01)
 number of electron     560.0000084 magnetization 
 augmentation part       34.5335459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  2.2070  0.9676  0.4688  0.1273  0.1273  0.2195

  free energy =  -0.648419537519E+03  energy without entropy=  -0.648363234366E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3331107E-01  (-0.1363140E-01)
 number of electron     560.0000087 magnetization 
 augmentation part       34.5151206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6888
  2.2374  0.9376  0.5776  0.5776  0.1274  0.1274  0.2364

  free energy =  -0.648386226452E+03  energy without entropy=  -0.648322112051E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.4677992E-02  (-0.1438570E-02)
 number of electron     560.0000086 magnetization 
 augmentation part       34.5155310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7056
  2.2553  0.9106  0.7877  0.7877  0.4160  0.1274  0.1274  0.2322

  free energy =  -0.648390904444E+03  energy without entropy=  -0.648325029229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.2628927E-02  (-0.8519492E-03)
 number of electron     560.0000087 magnetization 
 augmentation part       34.5203913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.3038  1.1201  1.1201  0.9000  0.6152  0.4180  0.1274  0.1274  0.2330

  free energy =  -0.648388275516E+03  energy without entropy=  -0.648322507811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.3364871E-03  (-0.5626598E-03)
 number of electron     560.0000087 magnetization 
 augmentation part       34.5203913 magnetization 

  free energy =  -0.648388612003E+03  energy without entropy=  -0.648323443440E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.9085       2 -39.1609       3 -38.9866       4 -38.9866       5 -39.3988
       6 -37.6080       7 -37.7161       8 -37.7161       9 -42.1786      10 -42.1786
      11 -45.4443      12 -45.4443      13 -45.1343      14 -45.1337      15 -45.5351
      16 -45.5351      17-100.7073      18-100.7073      19-100.5492      20-100.5492
      21 -96.5493      22 -96.5493      23 -96.3872      24 -96.3872      25 -97.7358
      26 -97.6968      27 -97.5430      28 -97.5430      29 -96.8155      30 -95.4225
      31 -95.8653      32 -95.8653      33 -80.2739      34 -80.2739      35 -80.3778
      36 -80.3778      37 -80.3926      38 -80.3926      39 -80.4743      40 -80.4743
      41 -80.3486      42 -80.3486      43 -80.3598      44 -80.3598      45 -79.9471
      46 -79.9471      47 -79.6929      48 -79.6929      49 -80.5885      50 -78.2473
      51 -78.2473      52 -80.5616      53 -80.5616      54 -81.4717      55 -81.4717
      56 -79.0754      57 -79.0754      58 -77.1042      59 -76.4389      60 -76.4389
      61 -76.4643      62 -76.4643      63 -76.4468      64 -76.4468      65 -76.4181
      66 -76.4181      67 -76.4130      68 -76.4130      69 -76.4838      70 -76.4838
      71 -76.8086      72 -76.8086      73 -76.2561      74 -76.2561      75 -81.5959
      76 -80.3831      77 -81.6120      78 -78.3317      79 -78.3317      80 -81.7526
      81 -81.7526      82 -81.7255      83 -81.7255      84 -78.0266      85 -78.0266
      86 -79.1380      87 -43.2678      88 -44.5384      89 -40.4596      90 -40.4596
      91 -42.1458      92 -42.1458      93 -43.0032      94 -43.0032      95 -44.1668
      96 -44.1668      97 -44.8223      98 -44.8223      99 -44.7066     100 -44.7066
     101 -42.4553     102 -42.4553     103 -43.0798     104 -43.0798     105 -41.3123
     106 -40.8745     107 -45.3176     108 -45.1386     109 -42.4250     110 -45.3885
     111 -44.5205     112 -45.0824     113 -42.0546     114 -42.0546     115 -41.2133
     116 -41.2133     117 -45.3082     118 -45.3082     119 -44.7512     120 -44.7512
     121 -45.3211     122 -45.3211     123 -44.7062     124 -44.7062     125 -41.5643
     126 -41.5643     127 -40.8635     128 -40.8635     129 -41.5600     130 -42.7976
 
 
 
 E-fermi :  -2.3886     XC(G=0):  -4.2105     alpha+bet : -3.1975

 Fermi energy:        -2.3885632319

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1217      2.00000
      2     -31.8985      2.00000
      3     -31.7176      2.00000
      4     -31.7175      2.00000
      5     -30.6261      2.00000
      6     -30.4468      2.00000
      7     -30.4467      2.00000
      8     -30.3440      2.00000
      9     -29.2176      2.00000
     10     -29.2117      2.00000
     11     -29.1079      2.00000
     12     -29.1028      2.00000
     13     -26.2253      2.00000
     14     -26.2142      2.00000
     15     -26.2025      2.00000
     16     -26.1864      2.00000
     17     -26.1845      2.00000
     18     -26.1766      2.00000
     19     -26.0947      2.00000
     20     -26.0236      2.00000
     21     -25.2531      2.00000
     22     -25.2459      2.00000
     23     -25.1755      2.00000
     24     -25.1144      2.00000
     25     -25.1115      2.00000
     26     -25.0773      2.00000
     27     -25.0730      2.00000
     28     -24.9840      2.00000
     29     -24.9554      2.00000
     30     -24.9371      2.00000
     31     -24.9270      2.00000
     32     -24.9158      2.00000
     33     -24.9123      2.00000
     34     -24.9106      2.00000
     35     -24.8675      2.00000
     36     -24.8626      2.00000
     37     -24.8185      2.00000
     38     -24.8083      2.00000
     39     -24.7844      2.00000
     40     -24.7508      2.00000
     41     -23.7587      2.00000
     42     -23.7549      2.00000
     43     -23.4912      2.00000
     44     -22.9581      2.00000
     45     -22.9553      2.00000
     46     -22.7233      2.00000
     47     -22.7193      2.00000
     48     -22.6176      2.00000
     49     -22.6136      2.00000
     50     -21.8646      2.00000
     51     -21.0521      2.00000
     52     -21.0500      2.00000
     53     -20.8903      2.00000
     54     -20.8874      2.00000
     55     -20.8615      2.00000
     56     -20.8254      2.00000
     57     -20.7444      2.00000
     58     -20.7422      2.00000
     59     -20.7087      2.00000
     60     -20.7052      2.00000
     61     -20.6658      2.00000
     62     -20.6307      2.00000
     63     -17.3840      2.00000
     64     -17.2354      2.00000
     65     -17.1972      2.00000
     66     -17.1196      2.00000
     67     -16.5191      2.00000
     68     -15.8067      2.00000
     69     -15.7395      2.00000
     70     -15.6949      2.00000
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    302       1.4465      0.00000
    303       1.5313      0.00000
    304       1.7673      0.00000
    305       1.8437      0.00000
    306       1.8491      0.00000
    307       1.9647      0.00000
    308       1.9780      0.00000
    309       1.9979      0.00000
    310       2.0840      0.00000
    311       2.0859      0.00000
    312       2.1575      0.00000
    313       2.2465      0.00000
    314       2.3482      0.00000
    315       2.3839      0.00000
    316       2.4141      0.00000
    317       2.5206      0.00000
    318       2.5617      0.00000
    319       2.5633      0.00000
    320       2.6150      0.00000
    321       2.6962      0.00000
    322       2.7268      0.00000
    323       2.7616      0.00000
    324       2.8793      0.00000
    325       2.8796      0.00000
    326       2.9255      0.00000
    327       2.9324      0.00000
    328       2.9770      0.00000
    329       3.0363      0.00000
    330       3.0616      0.00000
    331       3.0798      0.00000
    332       3.1509      0.00000
    333       3.1571      0.00000
    334       3.2158      0.00000
    335       3.2652      0.00000
    336       3.3115      0.00000
    337       3.3351      0.00000
    338       3.3753      0.00000
    339       3.4096      0.00000
    340       3.4482      0.00000
    341       3.5012      0.00000
    342       3.5284      0.00000
    343       3.5434      0.00000
    344       3.5901      0.00000
    345       3.6298      0.00000
    346       3.6443      0.00000
    347       3.7144      0.00000
    348       3.7529      0.00000
    349       3.7686      0.00000
    350       3.7882      0.00000
    351       3.8324      0.00000
    352       3.8967      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.632  -0.414  -0.000  -0.009  -0.001  -0.000  -0.009  -0.001
 -0.414  -1.787  -0.000  -0.010  -0.001  -0.000  -0.010  -0.001
 -0.000  -0.000 -17.421   0.000  -0.000 -17.151   0.000  -0.000
 -0.009  -0.010   0.000 -17.424  -0.002   0.000 -17.154  -0.002
 -0.001  -0.001  -0.000  -0.002 -17.426  -0.000  -0.002 -17.155
 -0.000  -0.000 -17.151   0.000  -0.000 -16.878   0.000  -0.000
 -0.009  -0.010   0.000 -17.154  -0.002   0.000 -16.881  -0.002
 -0.001  -0.001  -0.000  -0.002 -17.155  -0.000  -0.002 -16.882
 -0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.010  -0.000   0.000  -0.010  -0.000   0.000
 -0.001  -0.000   0.000  -0.012   0.001   0.000  -0.011   0.001
 -0.002  -0.000   0.000  -0.001  -0.010   0.000  -0.001  -0.010
 -0.002  -0.000   0.000   0.000  -0.001   0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.148  -0.012   0.000   0.151   0.012   0.000   0.000   0.000   0.001   0.001
 -0.007   0.211   0.000   0.215   0.063   0.000  -0.137  -0.055   0.000   0.000  -0.003  -0.007  -0.005
  0.000   0.000   3.477   0.000   0.000  -1.450   0.000   0.000  -0.007   0.057   0.000   0.000   0.000
 -0.148   0.215   0.000   3.025  -0.242   0.000  -1.051   0.217   0.000   0.000   0.058  -0.028  -0.017
 -0.012   0.063   0.000  -0.242   3.008   0.000   0.217  -1.041   0.000   0.000  -0.031   0.017   0.040
  0.000   0.000  -1.450   0.000   0.000   1.435   0.000   0.000   0.007  -0.036   0.000   0.000   0.000
  0.151  -0.137   0.000  -1.051   0.217   0.000   1.087  -0.193   0.000   0.000  -0.034   0.025   0.015
  0.012  -0.055   0.000   0.217  -1.041   0.000  -0.193   1.083   0.000   0.000   0.027   0.000  -0.034
  0.000   0.000  -0.007   0.000   0.000   0.007   0.000   0.000   0.008  -0.001   0.000   0.000   0.000
  0.000   0.000   0.057   0.000   0.000  -0.036   0.000   0.000  -0.001   0.007   0.000   0.000   0.000
  0.000  -0.003   0.000   0.058  -0.031   0.000  -0.034   0.027   0.000   0.000   0.007  -0.002   0.000
  0.001  -0.007   0.000  -0.028   0.017   0.000   0.025   0.000   0.000   0.000  -0.002   0.003   0.000
  0.001  -0.005   0.000  -0.017   0.040   0.000   0.015  -0.034   0.000   0.000   0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193050
  Edisp (eV):   -9.68907

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  113005.53871112117.27549************    -0.00000    -0.00000   246.81812
  Hartree122063.05228121645.66295************    -0.00000    -0.00000   189.28447
  E(xc)   -2502.07424 -2504.46853 -2499.83103     0.00000    -0.00000     0.91285
  Local  ************************228102.84790     0.00000     0.00000  -424.88033
  n-local  -658.46749  -664.46408  -672.54672    -0.00000    -0.00001    -1.95352
  augment   150.90156   163.11609   154.31478     0.00000     0.00000    -0.41943
  Kinetic 10174.20720 10343.35473 10168.35377    -0.00000    -0.00002    -9.51758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.50084   -11.70470    -8.08840     0.00000    -0.00000     0.32244
  -------------------------------------------------------------------------------------
  Total      18.40326     9.72066    -2.03033     0.00000     0.00000     0.56702
  in kB       8.00252     4.22696    -0.88287     0.00000     0.00000     0.24656
  external pressure =        3.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.792E+02 -.269E-11 0.622E+03   -.797E+02 -.167E-13 -.626E+03   0.350E+00 0.000E+00 0.350E+01   0.150E+00 -.867E-12 -.428E+00
   -.569E+02 -.442E-11 0.763E+02   0.582E+02 0.526E-13 -.794E+02   -.114E+01 0.000E+00 0.290E+01   0.320E-02 -.309E-12 -.166E+00
   0.632E+02 -.566E+02 0.183E+01   -.636E+02 0.566E+02 -.550E+01   0.190E+00 0.191E+00 0.315E+01   0.599E-01 -.107E+00 -.764E-02
   0.632E+02 0.566E+02 0.183E+01   -.636E+02 -.566E+02 -.550E+01   0.190E+00 -.191E+00 0.315E+01   0.599E-01 0.107E+00 -.764E-02
   -.601E+02 -.566E-12 0.806E+02   0.605E+02 -.329E-13 -.842E+02   -.371E+00 0.000E+00 0.323E+01   -.149E-01 0.188E-12 -.520E-01
   0.827E+02 0.153E-11 0.624E+03   -.826E+02 -.426E-13 -.629E+03   0.309E-01 0.000E+00 0.390E+01   -.138E+00 -.512E-12 0.260E+00
   -.595E+02 -.804E+02 0.662E+03   0.602E+02 0.798E+02 -.666E+03   -.339E+00 0.440E+00 0.358E+01   -.239E+00 0.238E+00 -.165E+00
   -.595E+02 0.804E+02 0.662E+03   0.602E+02 -.798E+02 -.666E+03   -.339E+00 -.440E+00 0.358E+01   -.239E+00 -.238E+00 -.165E+00
   0.333E+01 -.582E+01 0.733E+02   -.300E+01 0.499E+01 -.761E+02   -.579E+00 0.109E+01 0.345E+01   0.901E-02 -.391E-01 -.514E-01
   0.333E+01 0.582E+01 0.733E+02   -.300E+01 -.499E+01 -.761E+02   -.579E+00 -.109E+01 0.345E+01   0.901E-02 0.391E-01 -.514E-01
   -.103E+02 -.714E+01 -.309E+03   0.986E+01 0.678E+01 0.306E+03   0.282E+00 0.527E+00 0.442E+01   -.199E-02 -.239E-02 -.153E-01
   -.103E+02 0.714E+01 -.309E+03   0.986E+01 -.678E+01 0.306E+03   0.282E+00 -.527E+00 0.442E+01   -.199E-02 0.239E-02 -.153E-01
   0.984E+01 0.430E-12 -.312E+03   -.106E+02 -.185E-13 0.309E+03   0.808E+00 0.000E+00 0.270E+01   0.502E-02 -.143E-12 -.869E-02
   0.159E+02 0.629E-12 -.311E+03   -.165E+02 0.229E-14 0.309E+03   0.536E+00 0.000E+00 0.278E+01   0.215E-02 0.792E-13 -.169E-01
   -.566E+01 0.846E+01 -.310E+03   0.500E+01 -.769E+01 0.307E+03   0.830E+00 -.556E+00 0.442E+01   0.237E-02 -.708E-02 -.129E-01
   -.566E+01 -.846E+01 -.310E+03   0.500E+01 0.769E+01 0.307E+03   0.830E+00 0.556E+00 0.442E+01   0.237E-02 0.708E-02 -.129E-01
   -.115E+01 0.746E+00 -.454E+03   0.104E+01 -.168E+01 0.450E+03   0.631E-01 0.950E+00 0.492E+01   0.696E-02 -.223E-01 -.661E-01
   -.115E+01 -.746E+00 -.454E+03   0.104E+01 0.168E+01 0.450E+03   0.631E-01 -.950E+00 0.492E+01   0.696E-02 0.223E-01 -.661E-01
   0.485E+01 0.412E+01 -.438E+03   -.412E+01 -.309E+01 0.432E+03   -.799E+00 -.105E+01 0.609E+01   -.116E-01 -.329E-01 -.730E-01
   0.485E+01 -.412E+01 -.438E+03   -.412E+01 0.309E+01 0.432E+03   -.799E+00 0.105E+01 0.609E+01   -.116E-01 0.329E-01 -.730E-01
   0.214E+02 -.510E+01 0.784E+03   -.209E+02 0.443E+01 -.791E+03   -.412E+00 0.804E+00 0.610E+01   -.319E-01 0.211E+00 -.268E+00
   0.214E+02 0.510E+01 0.784E+03   -.209E+02 -.443E+01 -.791E+03   -.412E+00 -.804E+00 0.610E+01   -.319E-01 -.211E+00 -.268E+00
   -.361E+01 0.330E+01 0.782E+03   0.336E+01 -.357E+01 -.784E+03   0.410E+00 -.332E+00 0.207E+01   0.101E-01 0.330E+00 0.127E+00
   -.361E+01 -.330E+01 0.782E+03   0.336E+01 0.357E+01 -.784E+03   0.410E+00 0.332E+00 0.207E+01   0.101E-01 -.330E+00 0.127E+00
   0.571E+02 0.877E-12 0.134E+02   -.574E+02 -.107E-13 -.139E+02   0.430E+00 0.000E+00 0.940E+00   -.410E-01 -.710E-12 -.167E+00
   -.659E+02 -.192E-11 -.347E+03   0.664E+02 -.151E-13 0.347E+03   -.639E+00 0.000E+00 0.821E+00   0.207E-01 -.131E-11 -.124E+00
   -.237E+02 -.793E+02 -.139E+03   0.242E+02 0.797E+02 0.138E+03   -.445E+00 -.453E+00 0.121E+01   -.409E-01 -.443E-01 0.133E-02
   -.237E+02 0.793E+02 -.139E+03   0.242E+02 -.797E+02 0.138E+03   -.445E+00 0.453E+00 0.121E+01   -.409E-01 0.443E-01 0.133E-02
   -.479E+02 0.530E-12 0.491E+03   0.480E+02 0.977E-14 -.493E+03   -.213E+00 0.000E+00 0.214E+01   0.120E+00 -.384E-13 0.637E-01
   0.567E+02 -.122E-11 0.843E+03   -.568E+02 0.356E-14 -.844E+03   0.307E+00 0.000E+00 0.213E+01   -.109E+00 0.213E-12 0.954E-02
   0.197E+02 -.804E+02 0.645E+03   -.202E+02 0.805E+02 -.647E+03   0.416E+00 -.183E+00 0.197E+01   0.976E-01 0.117E+00 -.982E-01
   0.197E+02 0.804E+02 0.645E+03   -.202E+02 -.805E+02 -.647E+03   0.416E+00 0.183E+00 0.197E+01   0.976E-01 -.117E+00 -.982E-01
   -.862E+02 -.204E+03 -.679E+03   0.100E+03 0.239E+03 0.690E+03   -.142E+02 -.345E+02 -.119E+02   -.122E-01 -.312E-01 -.734E-01
   -.862E+02 0.204E+03 -.679E+03   0.100E+03 -.239E+03 0.690E+03   -.142E+02 0.345E+02 -.119E+02   -.122E-01 0.312E-01 -.734E-01
   -.980E+02 0.204E+03 -.672E+03   0.114E+03 -.238E+03 0.683E+03   -.161E+02 0.341E+02 -.113E+02   -.901E-02 -.199E-01 -.834E-01
   -.980E+02 -.204E+03 -.672E+03   0.114E+03 0.238E+03 0.683E+03   -.161E+02 -.341E+02 -.113E+02   -.901E-02 0.199E-01 -.834E-01
   0.212E+03 0.156E+02 -.644E+03   -.250E+03 -.148E+02 0.652E+03   0.381E+02 -.288E+00 -.867E+01   0.278E-01 -.157E-01 -.686E-01
   0.212E+03 -.156E+02 -.644E+03   -.250E+03 0.148E+02 0.652E+03   0.381E+02 0.288E+00 -.867E+01   0.278E-01 0.157E-01 -.686E-01
   -.797E+02 -.184E+03 -.650E+03   0.957E+02 0.215E+03 0.661E+03   -.158E+02 -.309E+02 -.109E+02   0.586E-02 -.154E-01 -.495E-01
   -.797E+02 0.184E+03 -.650E+03   0.957E+02 -.215E+03 0.661E+03   -.158E+02 0.309E+02 -.109E+02   0.586E-02 0.154E-01 -.495E-01
   -.759E+02 0.177E+03 -.670E+03   0.921E+02 -.207E+03 0.683E+03   -.159E+02 0.299E+02 -.133E+02   0.200E-02 -.985E-02 -.807E-01
   -.759E+02 -.177E+03 -.670E+03   0.921E+02 0.207E+03 0.683E+03   -.159E+02 -.299E+02 -.133E+02   0.200E-02 0.985E-02 -.807E-01
   0.204E+03 -.132E+02 -.628E+03   -.241E+03 0.124E+02 0.635E+03   0.367E+02 0.174E+00 -.797E+01   0.812E-02 -.353E-01 -.961E-01
   0.204E+03 0.132E+02 -.628E+03   -.241E+03 -.124E+02 0.635E+03   0.367E+02 -.174E+00 -.797E+01   0.812E-02 0.353E-01 -.961E-01
   -.179E+02 -.447E+02 0.966E+02   0.187E+02 0.490E+02 -.147E+03   -.726E+00 -.418E+01 0.505E+02   0.171E-01 -.493E-01 -.439E-01
   -.179E+02 0.447E+02 0.966E+02   0.187E+02 -.490E+02 -.147E+03   -.726E+00 0.418E+01 0.505E+02   0.171E-01 0.493E-01 -.439E-01
   -.216E+02 0.159E+02 0.130E+03   0.253E+02 -.170E+02 -.183E+03   -.360E+01 0.114E+01 0.535E+02   -.206E-01 -.548E-01 -.628E-01
   -.216E+02 -.159E+02 0.130E+03   0.253E+02 0.170E+02 -.183E+03   -.360E+01 -.114E+01 0.535E+02   -.206E-01 0.548E-01 -.628E-01
   0.634E+02 -.211E-11 -.678E+03   -.358E+02 -.841E-14 0.691E+03   -.276E+02 0.000E+00 -.134E+02   -.200E-01 0.871E-13 -.111E+00
   0.235E+01 0.543E+02 0.123E+02   0.108E+01 -.217E+02 -.897E+01   -.367E+01 -.326E+02 -.346E+01   0.383E-01 -.715E-01 -.125E+00
   0.235E+01 -.543E+02 0.123E+02   0.108E+01 0.217E+02 -.897E+01   -.367E+01 0.326E+02 -.346E+01   0.383E-01 0.715E-01 -.125E+00
   -.113E+03 -.415E+02 -.787E+03   0.131E+03 0.370E+02 0.819E+03   -.178E+02 0.421E+01 -.320E+02   -.656E-02 0.146E-01 -.502E-01
   -.113E+03 0.415E+02 -.787E+03   0.131E+03 -.370E+02 0.819E+03   -.178E+02 -.421E+01 -.320E+02   -.656E-02 -.146E-01 -.502E-01
   -.731E+02 0.309E+02 -.798E+03   0.736E+02 -.224E+02 0.835E+03   -.547E+00 -.818E+01 -.365E+02   0.137E-01 -.420E-01 -.716E-01
   -.731E+02 -.309E+02 -.798E+03   0.736E+02 0.224E+02 0.835E+03   -.547E+00 0.818E+01 -.365E+02   0.137E-01 0.420E-01 -.716E-01
   0.219E+02 0.284E+02 -.114E+02   -.360E+02 -.594E+01 -.134E+02   0.140E+02 -.223E+02 0.248E+02   -.306E-01 -.617E-01 -.131E+00
   0.219E+02 -.284E+02 -.114E+02   -.360E+02 0.594E+01 -.134E+02   0.140E+02 0.223E+02 0.248E+02   -.306E-01 0.617E-01 -.131E+00
   -.217E+02 0.156E-11 0.701E+03   -.261E+01 0.923E-14 -.743E+03   0.247E+02 0.000E+00 0.418E+02   -.150E+00 -.294E-12 -.122E+00
   0.113E+03 -.218E+03 0.984E+03   -.138E+03 0.254E+03 -.101E+04   0.253E+02 -.362E+02 0.223E+02   -.180E+00 0.341E+00 -.214E-01
   0.113E+03 0.218E+03 0.984E+03   -.138E+03 -.254E+03 -.101E+04   0.253E+02 0.362E+02 0.223E+02   -.180E+00 -.341E+00 -.214E-01
   0.137E+03 0.233E+03 0.971E+03   -.164E+03 -.271E+03 -.991E+03   0.267E+02 0.379E+02 0.206E+02   0.194E+00 0.352E+00 0.247E-01
   0.137E+03 -.233E+03 0.971E+03   -.164E+03 0.271E+03 -.991E+03   0.267E+02 -.379E+02 0.206E+02   0.194E+00 -.352E+00 0.247E-01
   -.248E+03 0.984E+01 0.961E+03   0.295E+03 -.153E+02 -.980E+03   -.460E+02 0.529E+01 0.186E+02   -.333E+00 0.200E+00 0.173E-01
   -.248E+03 -.984E+01 0.961E+03   0.295E+03 0.153E+02 -.980E+03   -.460E+02 -.529E+01 0.186E+02   -.333E+00 -.200E+00 0.173E-01
   0.123E+03 -.227E+03 0.969E+03   -.140E+03 0.269E+03 -.991E+03   0.163E+02 -.418E+02 0.216E+02   0.120E+00 -.458E-02 0.421E-01
   0.123E+03 0.227E+03 0.969E+03   -.140E+03 -.269E+03 -.991E+03   0.163E+02 0.418E+02 0.216E+02   0.120E+00 0.458E-02 0.421E-01
   0.100E+03 0.220E+03 0.983E+03   -.115E+03 -.260E+03 -.101E+04   0.151E+02 0.402E+02 0.229E+02   -.880E-01 0.846E-01 -.456E-01
   0.100E+03 -.220E+03 0.983E+03   -.115E+03 0.260E+03 -.101E+04   0.151E+02 -.402E+02 0.229E+02   -.880E-01 -.846E-01 -.456E-01
   -.253E+03 -.566E+01 0.937E+03   0.297E+03 0.104E+02 -.954E+03   -.436E+02 -.497E+01 0.178E+02   0.293E+00 0.265E+00 -.144E-01
   -.253E+03 0.566E+01 0.937E+03   0.297E+03 -.104E+02 -.954E+03   -.436E+02 0.497E+01 0.178E+02   0.293E+00 -.265E+00 -.144E-01
   0.150E+02 -.580E+02 0.323E+03   -.125E+02 0.670E+02 -.291E+03   -.252E+01 -.833E+01 -.318E+02   0.633E-03 0.136E+00 -.381E+00
   0.150E+02 0.580E+02 0.323E+03   -.125E+02 -.670E+02 -.291E+03   -.252E+01 0.833E+01 -.318E+02   0.633E-03 -.136E+00 -.381E+00
   0.391E+02 0.244E+02 0.294E+03   -.425E+02 -.260E+02 -.254E+03   0.311E+01 0.143E+01 -.404E+02   -.138E-01 0.173E+00 0.161E+00
   0.391E+02 -.244E+02 0.294E+03   -.425E+02 0.260E+02 -.254E+03   0.311E+01 -.143E+01 -.404E+02   -.138E-01 -.173E+00 0.161E+00
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 -----------------------------------------------------------------------------------------------
   -.290E+02 0.866E-10 -.326E+03   0.142E-13 0.446E-13 -.295E-11   0.292E+02 0.000E+00 0.332E+03   -.251E+00 0.293E-11 -.521E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35614      8.02780      2.93921        -0.009237      0.000000     -0.502941
      4.71828      8.02780      5.19372         0.074874      0.000000     -0.262854
      5.59237     12.97216      5.11172        -0.020874      0.001886     -0.474161
      5.59237      3.08344      5.11172        -0.020874     -0.001886     -0.474161
      0.04377      0.00000      5.13120         0.058386      0.000000     -0.343532
      3.70038      0.00000      2.87816         0.017460      0.000000     -0.416634
      2.80646      4.95344      2.96649         0.008077      0.061349     -0.464414
      2.80646     11.10216      2.96649         0.008077     -0.061349     -0.464414
      9.00735     11.98449      3.95957        -0.245572      0.238690      0.675032
      9.00735      4.07111      3.95957        -0.245572     -0.238690      0.675032
      1.25417     11.96809      8.81696        -0.120356      0.131040      0.447468
      1.25417      4.08751      8.81696        -0.120356     -0.131040      0.447468
      8.36848      0.00000      8.96366         0.048006      0.000000      0.464682
      3.56468      8.02780      8.95107        -0.023921      0.000000      0.500909
      6.00476     12.10006      8.88509         0.191170      0.213116      0.442802
      6.00476      3.95554      8.88509         0.191170     -0.213116      0.442802
      8.46557     13.31807      7.22420        -0.057001     -0.013476      0.362031
      8.46557      2.73753      7.22420        -0.057001      0.013476      0.362031
      3.72394     10.76731      7.20207        -0.089471     -0.068459      0.235441
      3.72394      5.28829      7.20207        -0.089471      0.068459      0.235441
      9.51536      5.29648      1.14815         0.034378      0.355535     -0.899043
      9.51536     10.75912      1.14815         0.034378     -0.355535     -0.899043
      4.67381      2.74734      1.18997         0.178024     -0.263686     -0.445986
      4.67381     13.30826      1.18997         0.178024      0.263686     -0.445986
      1.46726      8.02780      5.17039         0.126944      0.000000      0.289825
      7.67700      8.02780      6.45144        -0.107548      0.000000      0.455753
      2.78128     14.25983      5.68498        -0.032765     -0.080695      0.346501
      2.78128      1.79577      5.68498        -0.032765      0.080695      0.346501
      6.89763      0.00000      3.50629        -0.033978      0.000000      0.357815
      0.71784      0.00000      2.16877        -0.017450      0.000000      0.275346
      5.68439      6.21243      2.95583         0.032637     -0.088199      0.140836
      5.68439      9.84317      2.95583         0.032637      0.088199      0.140836
      4.50482     11.87058      7.81822        -0.223034      0.363282     -0.365702
      4.50482      4.18502      7.81822        -0.223034     -0.363282     -0.365702
      9.27983     12.21471      7.80581        -0.430273     -0.153241     -0.367798
      9.27983      3.84089      7.80581        -0.430273      0.153241     -0.367798
      7.08635     13.12065      7.73679         0.129382      0.507506     -0.456475
      7.08635      2.93495      7.73679         0.129382     -0.507506     -0.456475
      9.00073     14.60248      7.81300         0.204389     -0.023883     -0.189689
      9.00073      1.45312      7.81300         0.204389      0.023883     -0.189689
      4.23120      9.49938      7.84735         0.302480     -0.056401     -0.301397
      4.23120      6.55622      7.84735         0.302480      0.056401     -0.301397
      2.32678     10.97809      7.67458         0.087948     -0.668018     -0.597339
      2.32678      5.07751      7.67458         0.087948      0.668018     -0.597339
      8.50683     13.38961      5.78432         0.086434      0.027154     -0.064139
      8.50683      2.66599      5.78432         0.086434     -0.027154     -0.064139
      3.83677     10.72909      5.76871         0.024940     -0.062269      0.105935
      3.83677      5.32651      5.76871         0.024940      0.062269      0.105935
      1.73869      8.02780      8.19954        -0.037150      0.000000     -0.174227
      7.48967     10.80608      4.95121        -0.163502     -0.122900     -0.266821
      7.48967      5.24952      4.95121        -0.163502      0.122900     -0.266821
      1.96593     13.85784      8.47237         0.032918     -0.237166     -0.145626
      1.96593      2.19776      8.47237         0.032918      0.237166     -0.145626
      6.83257     10.24452      8.60404         0.027342      0.207748      0.006974
      6.83257      5.81108      8.60404         0.027342     -0.207748      0.006974
      0.80720     11.02045      5.24958        -0.128655      0.131042     -0.122247
      0.80720      5.03515      5.24958        -0.128655     -0.131042     -0.122247
      2.87134      8.02780      2.31454         0.248281      0.000000      0.306976
      3.88043      3.86246      0.62288         0.051060     -0.019022      0.254652
      3.88043     12.19314      0.62288         0.051060      0.019022      0.254652
      8.71071      4.17329      0.64654        -0.175018     -0.109242      0.510802
      8.71071     11.88231      0.64654        -0.175018      0.109242      0.510802
      1.31107      5.12300      0.72314         0.367016     -0.005509      0.127343
      1.31107     10.93260      0.72314         0.367016      0.005509      0.127343
      9.00725      6.58111      0.62188        -0.156794     -0.069381      0.410022
      9.00725      9.47449      0.62188        -0.156794      0.069381      0.410022
      4.19426      1.46596      0.59724         0.046802      0.292308      0.287262
      4.19426     14.58964      0.59724         0.046802     -0.292308      0.287262
      6.10436      2.92772      0.80733        -0.002987      0.033304      0.337512
      6.10436     13.12788      0.80733        -0.002987     -0.033304      0.337512
      9.49620      5.36105      2.69305        -0.020536      0.714591     -0.697100
      9.49620     10.69455      2.69305        -0.020536     -0.714591     -0.697100
      4.53594      2.69804      2.69067        -0.221485      0.029370      0.105357
      4.53594     13.35756      2.69067        -0.221485     -0.029370      0.105357
      5.44433      8.02780     10.05889        -0.145784      0.000000     -0.119105
      6.49621      0.00000      8.40621        -0.285714      0.000000     -0.673768
      0.70647      0.00000      9.88099        -0.035764      0.000000     -0.107757
      0.83739      2.71940      3.49817         0.062218     -0.047950      0.133185
      0.83739     13.33620      3.49817         0.062218      0.047950      0.133185
      5.27792     13.80412      9.87721         0.208191     -0.442326      0.243893
      5.27792      2.25148      9.87721         0.208191      0.442326      0.243893
      0.40243     10.28807      9.73433         0.227749      0.322783      0.181814
      0.40243      5.76753      9.73433         0.227749     -0.322783      0.181814
      7.54678      2.98777      3.14977         0.042916     -0.001045      0.035160
      7.54678     13.06783      3.14977         0.042916      0.001045      0.035160
      5.53153      0.00000      6.05071         0.133695      0.000000     -0.232003
      1.65493      8.02780      7.19371        -0.184083      0.000000     -0.369267
      0.83798      8.02780      8.55850        -0.123096      0.000000      0.018341
      6.83539     10.47444      4.16458         0.242444      0.158330      0.496518
      6.83539      5.58116      4.16458         0.242444     -0.158330      0.496518
      7.70354      9.96846      5.42942         0.036835      0.211582     -0.153874
      7.70354      6.08714      5.42942         0.036835     -0.211582     -0.153874
      2.46555     13.84711      7.56579         0.064408      0.126713      0.102276
      2.46555      2.20849      7.56579         0.064408     -0.126713      0.102276
      1.12718     14.29203      8.16316        -0.066344      0.039616      0.223242
      1.12718      1.76357      8.16316        -0.066344     -0.039616      0.223242
      7.59001     10.21242      7.97868         0.167948     -0.054745      0.012809
      7.59001      5.84318      7.97868         0.167948      0.054745      0.012809
      6.13315      9.74183      8.11434        -0.129570     -0.142364      0.101141
      6.13315      6.31377      8.11434        -0.129570      0.142364      0.101141
      0.90936     10.04180      5.12072         0.018387      0.098834      0.073060
      0.90936      6.01380      5.12072         0.018387     -0.098834      0.073060
      1.20613     11.22497      6.11493        -0.044643     -0.101666     -0.166745
      1.20613      4.83063      6.11493        -0.044643      0.101666     -0.166745
      2.54714      8.02780      3.23503        -0.229303      0.000000      0.043320
      3.84856      8.02780      2.41575        -0.020503      0.000000     -0.377462
      5.53453      8.02780     11.03042        -0.002636      0.000000     -0.088480
      6.34276      8.02780      9.65360        -0.243996      0.000000      0.187678
      6.18688      0.00000      7.38686        -0.258255      0.000000      0.167883
      0.96057      0.00000     10.82277        -0.022560      0.000000     -0.154402
      5.67647      0.00000      8.92830         0.010996      0.000000     -0.037385
      1.52615      0.00000      9.32569        -0.256741      0.000000      0.499048
      1.55020      2.45642      4.12496        -0.000982     -0.005525     -0.015056
      1.55020     13.59918      4.12496        -0.000982      0.005525     -0.015056
      0.72426      1.94394      2.87209         0.031919     -0.155167     -0.110112
      0.72426     14.11166      2.87209         0.031919      0.155167     -0.110112
      4.70132     13.82941     10.67483         0.224140     -0.011998     -0.138207
      4.70132      2.22619     10.67483         0.224140      0.011998     -0.138207
      6.08836     14.35645     10.07930        -0.126123      0.103562      0.200474
      6.08836      1.69915     10.07930        -0.126123     -0.103562      0.200474
      9.19042     10.22920     10.28095         0.127757      0.041145      0.013763
      9.19042      5.82640     10.28095         0.127757     -0.041145      0.013763
      1.08525      9.68355     10.14067        -0.044009     -0.144075      0.090853
      1.08525      6.37205     10.14067        -0.044009      0.144075      0.090853
      7.49107      2.00326      3.18795         0.003294     -0.086356     -0.082459
      7.49107     14.05234      3.18795         0.003294      0.086356     -0.082459
      7.21420      3.20595      2.23695        -0.210784     -0.014125     -0.328415
      7.21420     12.84965      2.23695        -0.210784      0.014125     -0.328415
      5.95638      0.00000      5.09154         0.075349      0.000000      0.427587
      4.55143      0.00000      5.95011         0.138873      0.000000      0.161946
 -----------------------------------------------------------------------------------
    total drift:                               -0.002685      0.000000      0.020247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -658.0776828716 eV

  energy  without entropy=     -658.0125143080  energy(sigma->0) =     -658.04509859
 
 d Force = 0.4325576E+00[ 0.267E+00, 0.598E+00]  d Energy = 0.4369478E+00-0.439E-02
 d Force =-0.6547818E+02[-0.658E+02,-0.652E+02]  d Ewald  =-0.6547516E+02-0.303E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.436948  1 .order   -0.432558   -0.598211   -0.266904
  (g-gl).g = 0.206E+01      g.g   = 0.233E+01  gl.gl    = 0.453E+01
 g(Force)  = 0.233E+01   g(Stress)= 0.000E+00 ortho     =-0.463E+00
 gamma     =   0.45413
 trial     =   0.28167
 opt step  =   0.48145  (harmonic =   0.50859) maximal distance =0.04343387
 next E    =  -658.173897   (d E  =  -0.53316)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.7124458E-01  (-0.2911593E+01)
 number of electron     560.0000097 magnetization 
 augmentation part       34.6407717 magnetization 

  free energy =  -0.648459520098E+03  energy without entropy=  -0.648393367021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4271870E+00  (-0.4065867E+00)
 number of electron     560.0000109 magnetization 
 augmentation part       34.4286309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1471
  0.1471

  free energy =  -0.648886707119E+03  energy without entropy=  -0.648877201095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.2632242E+00  (-0.6085823E+00)
 number of electron     560.0000094 magnetization 
 augmentation part       34.5852926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5209
  0.9614  0.0805

  free energy =  -0.648623482887E+03  energy without entropy=  -0.648569888775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2662805E+00  (-0.4675073E+00)
 number of electron     560.0000093 magnetization 
 augmentation part       35.0758304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4337
  1.0911  0.0795  0.1305

  free energy =  -0.648889763396E+03  energy without entropy=  -0.648860302634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3745407E+00  (-0.1871492E+00)
 number of electron     560.0000099 magnetization 
 augmentation part       34.6040069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5928
  1.3806  0.7852  0.0807  0.1245

  free energy =  -0.648515222733E+03  energy without entropy=  -0.648452685295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1076486E-01  (-0.1949134E-01)
 number of electron     560.0000099 magnetization 
 augmentation part       34.5883632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  2.0096  0.9712  0.0808  0.1260  0.2705

  free energy =  -0.648525987591E+03  energy without entropy=  -0.648456905498E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.8707180E-02  (-0.8366920E-02)
 number of electron     560.0000099 magnetization 
 augmentation part       34.5850383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6912
  2.2126  0.9653  0.4848  0.0808  0.1253  0.2785

  free energy =  -0.648517280411E+03  energy without entropy=  -0.648452086102E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.8914929E-03  (-0.8696160E-03)
 number of electron     560.0000099 magnetization 
 augmentation part       34.5850383 magnetization 

  free energy =  -0.648516388918E+03  energy without entropy=  -0.648450295785E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.8970       2 -39.1343       3 -38.9730       4 -38.9730       5 -39.3878
       6 -37.6024       7 -37.7087       8 -37.7087       9 -42.2418      10 -42.2418
      11 -45.4468      12 -45.4468      13 -45.1420      14 -45.1462      15 -45.5302
      16 -45.5302      17-100.6951      18-100.6951      19-100.4984      20-100.4984
      21 -96.5386      22 -96.5386      23 -96.3821      24 -96.3821      25 -97.7356
      26 -97.6832      27 -97.5197      28 -97.5197      29 -96.8233      30 -95.4571
      31 -95.8643      32 -95.8643      33 -80.2474      34 -80.2474      35 -80.3403
      36 -80.3403      37 -80.4330      38 -80.4330      39 -80.4838      40 -80.4838
      41 -80.3528      42 -80.3528      43 -80.4183      44 -80.4183      45 -79.9735
      46 -79.9735      47 -79.5768      48 -79.5768      49 -80.5986      50 -78.2923
      51 -78.2923      52 -80.5806      53 -80.5806      54 -81.4867      55 -81.4867
      56 -79.0944      57 -79.0944      58 -77.1359      59 -76.4030      60 -76.4030
      61 -76.4464      62 -76.4464      63 -76.4186      64 -76.4186      65 -76.3982
      66 -76.3982      67 -76.3858      68 -76.3858      69 -76.4612      70 -76.4612
      71 -76.8411      72 -76.8411      73 -76.2831      74 -76.2831      75 -81.5921
      76 -80.4035      77 -81.6111      78 -78.3761      79 -78.3761      80 -81.7483
      81 -81.7483      82 -81.7307      83 -81.7307      84 -78.0638      85 -78.0638
      86 -79.1110      87 -43.3080      88 -44.6153      89 -40.5830      90 -40.5830
      91 -42.2396      92 -42.2396      93 -43.0802      94 -43.0802      95 -44.2722
      96 -44.2722      97 -44.8833      98 -44.8833      99 -44.7556     100 -44.7556
     101 -42.4555     102 -42.4555     103 -43.0992     104 -43.0992     105 -41.4194
     106 -40.8098     107 -45.3709     108 -45.0889     109 -42.5228     110 -45.5167
     111 -44.5864     112 -44.9986     113 -42.1358     114 -42.1358     115 -41.2618
     116 -41.2618     117 -45.4151     118 -45.4151     119 -44.6952     120 -44.6952
     121 -45.3697     122 -45.3697     123 -44.7194     124 -44.7194     125 -41.6348
     126 -41.6348     127 -40.8640     128 -40.8640     129 -41.6166     130 -42.8440
 
 
 
 E-fermi :  -2.3782     XC(G=0):  -4.2037     alpha+bet : -3.1975

 Fermi energy:        -2.3781826241

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1120      2.00000
      2     -31.8724      2.00000
      3     -31.7048      2.00000
      4     -31.7047      2.00000
      5     -30.6159      2.00000
      6     -30.4403      2.00000
      7     -30.4402      2.00000
      8     -30.3393      2.00000
      9     -29.3239      2.00000
     10     -29.3182      2.00000
     11     -29.2185      2.00000
     12     -29.2137      2.00000
     13     -26.2477      2.00000
     14     -26.2314      2.00000
     15     -26.2197      2.00000
     16     -26.2082      2.00000
     17     -26.2073      2.00000
     18     -26.1905      2.00000
     19     -26.1427      2.00000
     20     -26.0509      2.00000
     21     -25.3386      2.00000
     22     -25.3306      2.00000
     23     -25.2243      2.00000
     24     -25.1690      2.00000
     25     -25.1674      2.00000
     26     -25.1455      2.00000
     27     -25.1428      2.00000
     28     -25.0765      2.00000
     29     -25.0626      2.00000
     30     -25.0108      2.00000
     31     -24.9753      2.00000
     32     -24.9709      2.00000
     33     -24.9162      2.00000
     34     -24.9147      2.00000
     35     -24.8829      2.00000
     36     -24.8746      2.00000
     37     -24.8699      2.00000
     38     -24.8641      2.00000
     39     -24.7833      2.00000
     40     -24.7649      2.00000
     41     -23.7697      2.00000
     42     -23.7660      2.00000
     43     -23.5249      2.00000
     44     -23.0156      2.00000
     45     -23.0128      2.00000
     46     -22.8112      2.00000
     47     -22.8074      2.00000
     48     -22.6783      2.00000
     49     -22.6746      2.00000
     50     -21.8880      2.00000
     51     -21.0950      2.00000
     52     -21.0937      2.00000
     53     -20.8785      2.00000
     54     -20.8748      2.00000
     55     -20.8746      2.00000
     56     -20.8404      2.00000
     57     -20.7504      2.00000
     58     -20.7452      2.00000
     59     -20.7119      2.00000
     60     -20.7087      2.00000
     61     -20.6581      2.00000
     62     -20.6224      2.00000
     63     -17.3878      2.00000
     64     -17.2175      2.00000
     65     -17.1822      2.00000
     66     -17.1028      2.00000
     67     -16.5398      2.00000
     68     -15.8138      2.00000
     69     -15.7465      2.00000
     70     -15.6972      2.00000
     71     -15.6684      2.00000
     72     -15.5577      2.00000
     73     -15.4097      2.00000
     74     -15.3402      2.00000
     75     -15.3066      2.00000
     76     -15.2976      2.00000
     77     -15.2856      2.00000
     78     -15.2290      2.00000
     79     -15.2064      2.00000
     80     -15.1864      2.00000
     81     -15.1732      2.00000
     82     -15.1126      2.00000
     83     -15.0294      2.00000
     84     -14.9540      2.00000
     85     -14.9161      2.00000
     86     -14.7523      2.00000
     87     -14.2475      2.00000
     88     -14.2009      2.00000
     89     -14.1738      2.00000
     90     -14.1432      2.00000
     91     -14.1238      2.00000
     92     -14.1189      2.00000
     93     -14.1065      2.00000
     94     -14.1061      2.00000
     95     -14.0900      2.00000
     96     -13.9860      2.00000
     97     -13.9766      2.00000
     98     -13.9565      2.00000
     99     -13.9541      2.00000
    100     -13.9304      2.00000
    101     -13.9296      2.00000
    102     -13.8689      2.00000
    103     -13.8412      2.00000
    104     -13.8156      2.00000
    105     -13.6857      2.00000
    106     -13.5973      2.00000
    107     -13.1756      2.00000
    108     -13.1044      2.00000
    109     -13.0750      2.00000
    110     -13.0474      2.00000
    111     -12.9658      2.00000
    112     -12.8268      2.00000
    113     -12.8081      2.00000
    114     -12.6202      2.00000
    115     -12.5832      2.00000
    116     -12.4656      2.00000
    117     -12.4061      2.00000
    118     -12.3854      2.00000
    119     -11.9414      2.00000
    120     -11.9293      2.00000
    121     -11.7739      2.00000
    122     -11.7664      2.00000
    123     -11.5114      2.00000
    124     -11.3643      2.00000
    125     -11.3552      2.00000
    126     -11.0823      2.00000
    127     -11.0722      2.00000
    128     -11.0401      2.00000
    129     -11.0221      2.00000
    130     -11.0132      2.00000
    131     -10.9518      2.00000
    132     -10.9400      2.00000
    133     -10.9323      2.00000
    134     -10.9162      2.00000
    135     -10.8150      2.00000
    136     -10.7906      2.00000
    137     -10.7249      2.00000
    138     -10.7170      2.00000
    139     -10.5555      2.00000
    140     -10.5543      2.00000
    141     -10.5153      2.00000
    142     -10.4587      2.00000
    143     -10.4002      2.00000
    144     -10.3889      2.00000
    145     -10.3773      2.00000
    146     -10.0472      2.00000
    147     -10.0277      2.00000
    148      -9.6726      2.00000
    149      -9.6543      2.00000
    150      -9.6204      2.00000
    151      -9.4443      2.00000
    152      -9.3637      2.00000
    153      -9.3588      2.00000
    154      -9.2877      2.00000
    155      -9.2375      2.00000
    156      -9.1975      2.00000
    157      -9.1933      2.00000
    158      -9.1101      2.00000
    159      -9.0482      2.00000
    160      -9.0153      2.00000
    161      -8.8786      2.00000
    162      -8.8541      2.00000
    163      -8.8033      2.00000
    164      -8.7713      2.00000
    165      -8.7005      2.00000
    166      -8.6768      2.00000
    167      -8.6646      2.00000
    168      -8.6413      2.00000
    169      -8.6381      2.00000
    170      -8.5839      2.00000
    171      -8.5821      2.00000
    172      -8.5565      2.00000
    173      -8.4770      2.00000
    174      -8.4576      2.00000
    175      -8.4372      2.00000
    176      -8.4086      2.00000
    177      -8.2872      2.00000
    178      -8.2651      2.00000
    179      -8.2570      2.00000
    180      -8.1787      2.00000
    181      -8.1589      2.00000
    182      -8.1340      2.00000
    183      -8.0698      2.00000
    184      -7.9966      2.00000
    185      -7.9698      2.00000
    186      -7.8913      2.00000
    187      -7.8620      2.00000
    188      -7.8531      2.00000
    189      -7.7574      2.00000
    190      -7.7553      2.00000
    191      -7.7220      2.00000
    192      -7.6565      2.00000
    193      -7.6534      2.00000
    194      -7.6017      2.00000
    195      -7.4993      2.00000
    196      -7.4905      2.00000
    197      -7.4580      2.00000
    198      -7.4229      2.00000
    199      -7.3797      2.00000
    200      -7.3141      2.00000
    201      -7.2882      2.00000
    202      -7.0760      2.00000
    203      -6.9663      2.00000
    204      -6.9443      2.00000
    205      -6.8397      2.00000
    206      -6.7473      2.00000
    207      -6.7334      2.00000
    208      -6.7308      2.00000
    209      -6.6088      2.00000
    210      -6.5857      2.00000
    211      -6.5181      2.00000
    212      -6.4973      2.00000
    213      -6.3951      2.00000
    214      -6.2865      2.00000
    215      -6.2239      2.00000
    216      -6.1179      2.00000
    217      -6.0917      2.00000
    218      -5.7389      2.00000
    219      -5.6886      2.00000
    220      -5.6836      2.00000
    221      -5.6226      2.00000
    222      -5.6023      2.00000
    223      -5.5809      2.00000
    224      -5.5384      2.00000
    225      -5.5346      2.00000
    226      -5.4916      2.00000
    227      -5.4636      2.00000
    228      -5.4066      2.00000
    229      -5.4050      2.00000
    230      -5.3774      2.00000
    231      -5.3318      2.00000
    232      -5.2758      2.00000
    233      -5.1451      2.00000
    234      -5.0989      2.00000
    235      -5.0954      2.00000
    236      -5.0538      2.00000
    237      -4.9822      2.00000
    238      -4.9286      2.00000
    239      -4.8632      2.00000
    240      -4.7810      2.00000
    241      -4.7571      2.00000
    242      -4.6749      2.00000
    243      -4.6547      2.00000
    244      -4.6160      2.00000
    245      -4.6038      2.00000
    246      -4.5702      2.00000
    247      -4.5680      2.00000
    248      -4.5300      2.00000
    249      -4.4924      2.00000
    250      -4.4895      2.00000
    251      -4.4569      2.00000
    252      -4.3863      2.00000
    253      -4.3809      2.00000
    254      -4.2937      2.00000
    255      -4.2761      2.00000
    256      -4.2221      2.00000
    257      -4.1807      2.00000
    258      -4.1737      2.00000
    259      -4.1130      2.00000
    260      -3.9317      2.00000
    261      -3.7684      2.00000
    262      -3.5774      2.00000
    263      -3.5695      2.00000
    264      -3.4783      2.00000
    265      -3.4508      2.00000
    266      -3.1904      2.00000
    267      -3.1618      2.00000
    268      -3.0157      2.00000
    269      -2.8590      2.00000
    270      -2.7975      2.00000
    271      -2.7881      2.00000
    272      -2.7585      2.00000
    273      -2.7233      2.00000
    274      -2.5551      2.00000
    275      -2.5472      2.00000
    276      -2.5351      1.99999
    277      -2.5311      1.99998
    278      -2.4890      1.99827
    279      -2.4260      1.82342
    280      -2.3594      0.59500
    281      -2.3553      0.51686
    282      -2.2922      0.01506
    283      -2.0614      0.00000
    284      -1.1394      0.00000
    285      -1.0006      0.00000
    286      -0.8389      0.00000
    287      -0.8323      0.00000
    288      -0.3671      0.00000
    289      -0.3341      0.00000
    290      -0.2845      0.00000
    291      -0.2076      0.00000
    292       0.0979      0.00000
    293       0.1663      0.00000
    294       0.6770      0.00000
    295       0.6997      0.00000
    296       0.7710      0.00000
    297       0.8446      0.00000
    298       1.1638      0.00000
    299       1.2356      0.00000
    300       1.4121      0.00000
    301       1.6414      0.00000
    302       1.6886      0.00000
    303       1.7593      0.00000
    304       1.8043      0.00000
    305       1.8592      0.00000
    306       1.8885      0.00000
    307       1.9121      0.00000
    308       1.9980      0.00000
    309       2.1674      0.00000
    310       2.2485      0.00000
    311       2.2864      0.00000
    312       2.2876      0.00000
    313       2.4584      0.00000
    314       2.4902      0.00000
    315       2.5630      0.00000
    316       2.5654      0.00000
    317       2.6019      0.00000
    318       2.6266      0.00000
    319       2.6307      0.00000
    320       2.7569      0.00000
    321       2.7642      0.00000
    322       2.8212      0.00000
    323       2.8355      0.00000
    324       2.8469      0.00000
    325       2.9320      0.00000
    326       2.9672      0.00000
    327       2.9782      0.00000
    328       3.0343      0.00000
    329       3.0680      0.00000
    330       3.1313      0.00000
    331       3.1450      0.00000
    332       3.1737      0.00000
    333       3.2166      0.00000
    334       3.2457      0.00000
    335       3.2955      0.00000
    336       3.3194      0.00000
    337       3.3842      0.00000
    338       3.4068      0.00000
    339       3.4605      0.00000
    340       3.4825      0.00000
    341       3.4920      0.00000
    342       3.5401      0.00000
    343       3.5838      0.00000
    344       3.6551      0.00000
    345       3.6991      0.00000
    346       3.7206      0.00000
    347       3.7762      0.00000
    348       3.8223      0.00000
    349       3.8640      0.00000
    350       3.8740      0.00000
    351       3.9086      0.00000
    352       3.9579      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1120      2.00000
      2     -31.8724      2.00000
      3     -31.7048      2.00000
      4     -31.7047      2.00000
      5     -30.6159      2.00000
      6     -30.4403      2.00000
      7     -30.4402      2.00000
      8     -30.3393      2.00000
      9     -29.3233      2.00000
     10     -29.3177      2.00000
     11     -29.2191      2.00000
     12     -29.2143      2.00000
     13     -26.2502      2.00000
     14     -26.2316      2.00000
     15     -26.2204      2.00000
     16     -26.2106      2.00000
     17     -26.2051      2.00000
     18     -26.1906      2.00000
     19     -26.1395      2.00000
     20     -26.0502      2.00000
     21     -25.3382      2.00000
     22     -25.3305      2.00000
     23     -25.2241      2.00000
     24     -25.1700      2.00000
     25     -25.1686      2.00000
     26     -25.1454      2.00000
     27     -25.1427      2.00000
     28     -25.0745      2.00000
     29     -25.0600      2.00000
     30     -25.0125      2.00000
     31     -24.9661      2.00000
     32     -24.9656      2.00000
     33     -24.9163      2.00000
     34     -24.9148      2.00000
     35     -24.8892      2.00000
     36     -24.8800      2.00000
     37     -24.8731      2.00000
     38     -24.8664      2.00000
     39     -24.7830      2.00000
     40     -24.7648      2.00000
     41     -23.7695      2.00000
     42     -23.7658      2.00000
     43     -23.5250      2.00000
     44     -23.0158      2.00000
     45     -23.0130      2.00000
     46     -22.8111      2.00000
     47     -22.8072      2.00000
     48     -22.6781      2.00000
     49     -22.6744      2.00000
     50     -21.8880      2.00000
     51     -21.0954      2.00000
     52     -21.0940      2.00000
     53     -20.8788      2.00000
     54     -20.8733      2.00000
     55     -20.8731      2.00000
     56     -20.8407      2.00000
     57     -20.7492      2.00000
     58     -20.7440      2.00000
     59     -20.7142      2.00000
     60     -20.7109      2.00000
     61     -20.6580      2.00000
     62     -20.6222      2.00000
     63     -17.3964      2.00000
     64     -17.2155      2.00000
     65     -17.1715      2.00000
     66     -17.1026      2.00000
     67     -16.5439      2.00000
     68     -15.8141      2.00000
     69     -15.7455      2.00000
     70     -15.6968      2.00000
     71     -15.6672      2.00000
     72     -15.5558      2.00000
     73     -15.4130      2.00000
     74     -15.3296      2.00000
     75     -15.3024      2.00000
     76     -15.2894      2.00000
     77     -15.2644      2.00000
     78     -15.2380      2.00000
     79     -15.2060      2.00000
     80     -15.1811      2.00000
     81     -15.1723      2.00000
     82     -15.0989      2.00000
     83     -14.9717      2.00000
     84     -14.9554      2.00000
     85     -14.9429      2.00000
     86     -14.8451      2.00000
     87     -14.2463      2.00000
     88     -14.2345      2.00000
     89     -14.1617      2.00000
     90     -14.1436      2.00000
     91     -14.1369      2.00000
     92     -14.1231      2.00000
     93     -14.1084      2.00000
     94     -14.1073      2.00000
     95     -14.1027      2.00000
     96     -13.9857      2.00000
     97     -13.9773      2.00000
     98     -13.9568      2.00000
     99     -13.9551      2.00000
    100     -13.9305      2.00000
    101     -13.9286      2.00000
    102     -13.8689      2.00000
    103     -13.8412      2.00000
    104     -13.8189      2.00000
    105     -13.6735      2.00000
    106     -13.6073      2.00000
    107     -13.1638      2.00000
    108     -13.0815      2.00000
    109     -13.0351      2.00000
    110     -13.0005      2.00000
    111     -12.9671      2.00000
    112     -12.8603      2.00000
    113     -12.7485      2.00000
    114     -12.6523      2.00000
    115     -12.6180      2.00000
    116     -12.4657      2.00000
    117     -12.4386      2.00000
    118     -12.3705      2.00000
    119     -11.9287      2.00000
    120     -11.9007      2.00000
    121     -11.7980      2.00000
    122     -11.7916      2.00000
    123     -11.5107      2.00000
    124     -11.3595      2.00000
    125     -11.3529      2.00000
    126     -11.0606      2.00000
    127     -11.0589      2.00000
    128     -11.0398      2.00000
    129     -11.0377      2.00000
    130     -11.0305      2.00000
    131     -10.9565      2.00000
    132     -10.9432      2.00000
    133     -10.9383      2.00000
    134     -10.9117      2.00000
    135     -10.8290      2.00000
    136     -10.7626      2.00000
    137     -10.7160      2.00000
    138     -10.7028      2.00000
    139     -10.5573      2.00000
    140     -10.5497      2.00000
    141     -10.5202      2.00000
    142     -10.4750      2.00000
    143     -10.4116      2.00000
    144     -10.3995      2.00000
    145     -10.3950      2.00000
    146     -10.0426      2.00000
    147     -10.0246      2.00000
    148      -9.6248      2.00000
    149      -9.5533      2.00000
    150      -9.5330      2.00000
    151      -9.5220      2.00000
    152      -9.4935      2.00000
    153      -9.3816      2.00000
    154      -9.3105      2.00000
    155      -9.2315      2.00000
    156      -9.1915      2.00000
    157      -9.1494      2.00000
    158      -9.1003      2.00000
    159      -9.0379      2.00000
    160      -8.9704      2.00000
    161      -8.9061      2.00000
    162      -8.8478      2.00000
    163      -8.7993      2.00000
    164      -8.7852      2.00000
    165      -8.7391      2.00000
    166      -8.7164      2.00000
    167      -8.6775      2.00000
    168      -8.6639      2.00000
    169      -8.6485      2.00000
    170      -8.6340      2.00000
    171      -8.5278      2.00000
    172      -8.5231      2.00000
    173      -8.4952      2.00000
    174      -8.4345      2.00000
    175      -8.4298      2.00000
    176      -8.3855      2.00000
    177      -8.2783      2.00000
    178      -8.2686      2.00000
    179      -8.2653      2.00000
    180      -8.2083      2.00000
    181      -8.2035      2.00000
    182      -8.1276      2.00000
    183      -8.0153      2.00000
    184      -7.9974      2.00000
    185      -7.9716      2.00000
    186      -7.8947      2.00000
    187      -7.8918      2.00000
    188      -7.8678      2.00000
    189      -7.7573      2.00000
    190      -7.7337      2.00000
    191      -7.6607      2.00000
    192      -7.6413      2.00000
    193      -7.6009      2.00000
    194      -7.6004      2.00000
    195      -7.5904      2.00000
    196      -7.4908      2.00000
    197      -7.4530      2.00000
    198      -7.4261      2.00000
    199      -7.3807      2.00000
    200      -7.3067      2.00000
    201      -7.2966      2.00000
    202      -7.0662      2.00000
    203      -6.9550      2.00000
    204      -6.9527      2.00000
    205      -6.8534      2.00000
    206      -6.7547      2.00000
    207      -6.7256      2.00000
    208      -6.7089      2.00000
    209      -6.6432      2.00000
    210      -6.5856      2.00000
    211      -6.5237      2.00000
    212      -6.5046      2.00000
    213      -6.3921      2.00000
    214      -6.2235      2.00000
    215      -6.2207      2.00000
    216      -6.1096      2.00000
    217      -6.0729      2.00000
    218      -5.7141      2.00000
    219      -5.6887      2.00000
    220      -5.6699      2.00000
    221      -5.6435      2.00000
    222      -5.6183      2.00000
    223      -5.6049      2.00000
    224      -5.5430      2.00000
    225      -5.5210      2.00000
    226      -5.5066      2.00000
    227      -5.4639      2.00000
    228      -5.3969      2.00000
    229      -5.3905      2.00000
    230      -5.3768      2.00000
    231      -5.3408      2.00000
    232      -5.3110      2.00000
    233      -5.1507      2.00000
    234      -5.0695      2.00000
    235      -5.0515      2.00000
    236      -5.0439      2.00000
    237      -4.9950      2.00000
    238      -4.9678      2.00000
    239      -4.8402      2.00000
    240      -4.7824      2.00000
    241      -4.7603      2.00000
    242      -4.6941      2.00000
    243      -4.6257      2.00000
    244      -4.6166      2.00000
    245      -4.6134      2.00000
    246      -4.6056      2.00000
    247      -4.5618      2.00000
    248      -4.5052      2.00000
    249      -4.4859      2.00000
    250      -4.4684      2.00000
    251      -4.4654      2.00000
    252      -4.4041      2.00000
    253      -4.3650      2.00000
    254      -4.3104      2.00000
    255      -4.2809      2.00000
    256      -4.2417      2.00000
    257      -4.2364      2.00000
    258      -4.1738      2.00000
    259      -4.1289      2.00000
    260      -3.9326      2.00000
    261      -3.7779      2.00000
    262      -3.5742      2.00000
    263      -3.5723      2.00000
    264      -3.4779      2.00000
    265      -3.4459      2.00000
    266      -3.1892      2.00000
    267      -3.1569      2.00000
    268      -3.0607      2.00000
    269      -2.8575      2.00000
    270      -2.7856      2.00000
    271      -2.7624      2.00000
    272      -2.7284      2.00000
    273      -2.5580      2.00000
    274      -2.5505      2.00000
    275      -2.5382      1.99999
    276      -2.4761      1.99437
    277      -2.4695      1.99023
    278      -2.4492      1.95549
    279      -2.4413      1.92566
    280      -2.4298      1.85579
    281      -2.3669      0.75014
    282      -2.3586      0.57973
    283      -1.7291      0.00000
    284      -1.6601      0.00000
    285      -1.6315      0.00000
    286      -1.5392      0.00000
    287      -0.4380      0.00000
    288      -0.3871      0.00000
    289      -0.0735      0.00000
    290       0.0965      0.00000
    291       0.3733      0.00000
    292       0.5169      0.00000
    293       0.5753      0.00000
    294       0.6958      0.00000
    295       0.7706      0.00000
    296       0.9663      0.00000
    297       0.9906      0.00000
    298       1.0910      0.00000
    299       1.1518      0.00000
    300       1.2227      0.00000
    301       1.3247      0.00000
    302       1.4864      0.00000
    303       1.5487      0.00000
    304       1.7902      0.00000
    305       1.8748      0.00000
    306       1.8851      0.00000
    307       2.0019      0.00000
    308       2.0023      0.00000
    309       2.0435      0.00000
    310       2.1054      0.00000
    311       2.1245      0.00000
    312       2.2238      0.00000
    313       2.2772      0.00000
    314       2.4047      0.00000
    315       2.4457      0.00000
    316       2.4646      0.00000
    317       2.5688      0.00000
    318       2.6078      0.00000
    319       2.6401      0.00000
    320       2.6667      0.00000
    321       2.7499      0.00000
    322       2.8001      0.00000
    323       2.8391      0.00000
    324       2.9432      0.00000
    325       2.9906      0.00000
    326       3.0066      0.00000
    327       3.0200      0.00000
    328       3.0307      0.00000
    329       3.0976      0.00000
    330       3.1099      0.00000
    331       3.1679      0.00000
    332       3.1907      0.00000
    333       3.2378      0.00000
    334       3.2568      0.00000
    335       3.3134      0.00000
    336       3.3426      0.00000
    337       3.3736      0.00000
    338       3.4072      0.00000
    339       3.4755      0.00000
    340       3.4916      0.00000
    341       3.5478      0.00000
    342       3.5662      0.00000
    343       3.6076      0.00000
    344       3.6488      0.00000
    345       3.6607      0.00000
    346       3.6864      0.00000
    347       3.7553      0.00000
    348       3.7811      0.00000
    349       3.7996      0.00000
    350       3.8470      0.00000
    351       3.8895      0.00000
    352       3.8951      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.633  -0.411   0.000  -0.010  -0.001   0.000  -0.009  -0.001
 -0.411  -1.788   0.000  -0.010  -0.001   0.000  -0.010  -0.001
  0.000   0.000 -17.418   0.000   0.000 -17.148   0.000   0.000
 -0.010  -0.010   0.000 -17.421  -0.002   0.000 -17.151  -0.002
 -0.001  -0.001   0.000  -0.002 -17.423   0.000  -0.002 -17.153
  0.000   0.000 -17.148   0.000   0.000 -16.875   0.000   0.000
 -0.009  -0.010   0.000 -17.151  -0.002   0.000 -16.878  -0.002
 -0.001  -0.001   0.000  -0.002 -17.153   0.000  -0.002 -16.880
  0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000
  0.000   0.000  -0.011   0.000   0.000  -0.010   0.000   0.000
 -0.001  -0.000  -0.000  -0.012   0.001  -0.000  -0.012   0.001
 -0.002  -0.000   0.000  -0.001  -0.010   0.000  -0.001  -0.010
 -0.002  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.149  -0.012   0.000   0.152   0.012   0.000   0.000   0.000   0.001   0.001
 -0.006   0.214   0.000   0.229   0.060   0.000  -0.148  -0.053   0.000   0.000  -0.002  -0.008  -0.006
  0.000   0.000   3.503   0.000   0.000  -1.476   0.000   0.000  -0.008   0.059   0.000   0.000   0.000
 -0.149   0.229   0.000   3.041  -0.264   0.000  -1.068   0.236   0.000   0.000   0.062  -0.029  -0.018
 -0.012   0.060   0.000  -0.264   3.005   0.000   0.236  -1.040   0.000   0.000  -0.031   0.018   0.040
  0.000   0.000  -1.476   0.000   0.000   1.462   0.000   0.000   0.007  -0.038   0.000   0.000   0.000
  0.152  -0.148   0.000  -1.068   0.236   0.000   1.104  -0.210   0.000   0.000  -0.037   0.026   0.016
  0.012  -0.053   0.000   0.236  -1.040   0.000  -0.210   1.085   0.000   0.000   0.027  -0.000  -0.034
  0.000   0.000  -0.008   0.000   0.000   0.007   0.000   0.000   0.008  -0.001   0.000   0.000   0.000
  0.000   0.000   0.059   0.000   0.000  -0.038   0.000   0.000  -0.001   0.007   0.000   0.000   0.000
  0.000  -0.002   0.000   0.062  -0.031   0.000  -0.037   0.027   0.000   0.000   0.007  -0.002   0.000
  0.001  -0.008   0.000  -0.029   0.018   0.000   0.026  -0.000   0.000   0.000  -0.002   0.003   0.000
  0.001  -0.006   0.000  -0.018   0.040   0.000   0.016  -0.034   0.000   0.000   0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193030
  Edisp (eV):   -9.66607

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  113015.44026112121.08034************    -0.00000    -0.00000   239.41289
  Hartree122049.58445121638.78497************    -0.00000    -0.00000   190.15732
  E(xc)   -2503.66475 -2506.05740 -2501.39813     0.00000    -0.00000     0.90079
  Local  ************************228028.30882     0.00000    -0.00000  -420.04212
  n-local  -659.56498  -665.85125  -674.62484    -0.00000     0.00000    -2.23549
  augment   151.13230   163.31639   154.87026    -0.00000     0.00000    -0.39039
  Kinetic 10178.87364 10347.58830 10178.92380    -0.00000    -0.00000    -8.57919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.50434   -11.69544    -8.10485    -0.00000     0.00000     0.28287
  -------------------------------------------------------------------------------------
  Total      21.73014    10.36970     4.97771     0.00000     0.00000    -0.49330
  in kB       9.44919     4.50919     2.16452     0.00000     0.00000    -0.21451
  external pressure =        5.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.806E+02 -.216E-11 0.623E+03   -.810E+02 0.983E-15 -.627E+03   0.342E+00 0.000E+00 0.358E+01   -.235E-01 -.301E-11 -.509E+00
   -.558E+02 0.312E-12 0.792E+02   0.571E+02 0.956E-14 -.818E+02   -.116E+01 0.000E+00 0.296E+01   0.263E-01 -.157E-11 -.694E+00
   0.639E+02 -.557E+02 0.401E+01   -.643E+02 0.555E+02 -.693E+01   0.239E+00 0.198E+00 0.323E+01   -.205E-02 0.423E-01 -.809E+00
   0.639E+02 0.557E+02 0.401E+01   -.643E+02 -.555E+02 -.693E+01   0.239E+00 -.198E+00 0.323E+01   -.205E-02 -.423E-01 -.809E+00
   -.602E+02 0.425E-12 0.829E+02   0.606E+02 0.622E-14 -.858E+02   -.389E+00 0.000E+00 0.334E+01   0.160E-01 0.169E-11 -.758E+00
   0.836E+02 0.991E-13 0.627E+03   -.838E+02 -.266E-13 -.631E+03   0.161E-01 0.000E+00 0.395E+01   0.145E+00 0.175E-11 -.101E+01
   -.598E+02 -.804E+02 0.663E+03   0.601E+02 0.803E+02 -.666E+03   -.346E+00 0.426E+00 0.365E+01   0.149E+00 -.249E+00 -.831E+00
   -.598E+02 0.804E+02 0.663E+03   0.601E+02 -.803E+02 -.666E+03   -.346E+00 -.426E+00 0.365E+01   0.149E+00 0.249E+00 -.831E+00
   0.315E+01 -.559E+01 0.739E+02   -.280E+01 0.474E+01 -.765E+02   -.552E+00 0.101E+01 0.341E+01   -.668E-02 0.224E-01 -.137E+00
   0.315E+01 0.559E+01 0.739E+02   -.280E+01 -.474E+01 -.765E+02   -.552E+00 -.101E+01 0.341E+01   -.668E-02 -.224E-01 -.137E+00
   -.101E+02 -.682E+01 -.308E+03   0.966E+01 0.646E+01 0.304E+03   0.332E+00 0.503E+00 0.441E+01   -.101E-02 0.279E-01 -.969E-01
   -.101E+02 0.682E+01 -.308E+03   0.966E+01 -.646E+01 0.304E+03   0.332E+00 -.503E+00 0.441E+01   -.101E-02 -.279E-01 -.969E-01
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   -.640E+01 -.837E+02 0.771E+02   0.599E+01 0.919E+02 -.769E+02   0.418E+00 -.792E+01 -.280E+00   -.222E-01 0.147E-02 -.866E-01
   0.100E+02 -.114E+02 0.159E+03   -.127E+02 0.131E+02 -.167E+03   0.250E+01 -.179E+01 0.703E+01   -.569E-01 -.231E-01 -.982E-01
   0.100E+02 0.114E+02 0.159E+03   -.127E+02 -.131E+02 -.167E+03   0.250E+01 0.179E+01 0.703E+01   -.569E-01 0.231E-01 -.982E-01
   -.169E+02 0.124E-13 0.501E+02   0.194E+02 -.111E-15 -.549E+02   -.245E+01 0.000E+00 0.519E+01   -.172E-02 0.148E-12 -.934E-01
   0.813E+02 0.124E-12 -.299E+02   -.896E+02 0.999E-15 0.294E+02   0.814E+01 0.000E+00 0.673E+00   -.459E-02 0.122E-12 -.857E-01
 -----------------------------------------------------------------------------------------------
   -.317E+02 0.332E-10 -.289E+03   -.426E-12 -.278E-12 0.101E-11   0.320E+02 0.000E+00 0.324E+03   -.187E+00 0.444E-11 -.358E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35570      8.02780      2.92338        -0.012901      0.000000     -0.495982
      4.72034      8.02780      5.17907         0.060170      0.000000     -0.207302
      5.59281     12.97283      5.09553        -0.052190     -0.007879     -0.431234
      5.59281      3.08277      5.09553        -0.052190      0.007879     -0.431234
      0.04459      0.00000      5.11631         0.065491      0.000000     -0.290698
      3.70055      0.00000      2.86358         0.008803      0.000000     -0.335613
      2.80584      4.95511      2.95144         0.006734      0.082345     -0.410379
      2.80584     11.10049      2.95144         0.006734     -0.082345     -0.410379
      9.00521     11.98256      3.94967        -0.208727      0.193087      0.649077
      9.00521      4.07304      3.94967        -0.208727     -0.193087      0.649077
      1.25452     11.96339      8.79956        -0.140570      0.128710      0.502688
      1.25452      4.09221      8.79956        -0.140570     -0.128710      0.502688
      8.36780      0.00000      8.95589        -0.041149      0.000000      0.537037
      3.56175      8.02780      8.94311        -0.037242      0.000000      0.538185
      6.01180     12.10739      8.86811         0.029100      0.145323      0.504129
      6.01180      3.94821      8.86811         0.029100     -0.145323      0.504129
      8.46374     13.32207      7.22473         0.217502     -0.191066      0.702967
      8.46374      2.73353      7.22473         0.217502      0.191066      0.702967
      3.72181     10.76533      7.20980         0.314430     -0.061577     -0.352129
      3.72181      5.29027      7.20980         0.314430      0.061577     -0.352129
      9.51547      5.29945      1.14652        -0.037840      0.229833     -1.111232
      9.51547     10.75615      1.14652        -0.037840     -0.229833     -1.111232
      4.67355      2.74719      1.19526         0.234612     -0.222185     -0.516268
      4.67355     13.30841      1.19526         0.234612      0.222185     -0.516268
      1.46777      8.02780      5.18662         0.124106      0.000000      0.220341
      7.67518      8.02780      6.46654        -0.106619      0.000000      0.433409
      2.78248     14.25831      5.70301        -0.033259     -0.072777      0.252062
      2.78248      1.79729      5.70301        -0.033259      0.072777      0.252062
      6.89452      0.00000      3.52243         0.014992      0.000000      0.260122
      0.71795      0.00000      2.18142        -0.021308      0.000000      0.213111
      5.68912      6.20896      2.96641        -0.033069     -0.062392      0.044864
      5.68912      9.84664      2.96641        -0.033069      0.062392      0.044864
      4.49633     11.86864      7.81697         0.074663      0.647985     -0.109511
      4.49633      4.18696      7.81697         0.074663     -0.647985     -0.109511
      9.27323     12.21594      7.80865        -0.370508     -0.223355     -0.361178
      9.27323      3.83966      7.80865        -0.370508      0.223355     -0.361178
      7.09378     13.12461      7.73712        -0.246253      0.524218     -0.387204
      7.09378      2.93099      7.73712        -0.246253     -0.524218     -0.387204
      9.00171     14.59630      7.81633         0.264343      0.237808     -0.109706
      9.00171      1.45930      7.81633         0.264343     -0.237808     -0.109706
      4.23250      9.50638      7.84779         0.405252     -0.433207     -0.087924
      4.23250      6.54922      7.84779         0.405252      0.433207     -0.087924
      2.33799     10.97121      7.67211        -0.667561     -0.569981     -0.303233
      2.33799      5.08439      7.67211        -0.667561      0.569981     -0.303233
      8.50604     13.39028      5.79525         0.101189      0.052582     -0.673931
      8.50604      2.66532      5.79525         0.101189     -0.052582     -0.673931
      3.83466     10.72965      5.77729         0.045351     -0.093182     -0.030987
      3.83466      5.32595      5.77729         0.045351      0.093182     -0.030987
      1.73326      8.02780      8.19217         0.290951      0.000000     -0.021601
      7.48160     10.80282      4.94983         0.047736      0.197156     -0.168748
      7.48160      5.25278      4.94983         0.047736     -0.197156     -0.168748
      1.96451     13.85748      8.46662         0.142387     -0.408848      0.262918
      1.96451      2.19812      8.46662         0.142387      0.408848      0.262918
      6.83313     10.24403      8.60319        -0.041907      0.335626      0.207439
      6.83313      5.81157      8.60319        -0.041907     -0.335626      0.207439
      0.80465     11.02204      5.24917        -0.120370      0.086607     -0.101799
      0.80465      5.03356      5.24917        -0.120370     -0.086607     -0.101799
      2.86605      8.02780      2.31585         0.721780      0.000000      0.068395
      3.88128      3.86278      0.62532         0.010158      0.049702      0.168402
      3.88128     12.19282      0.62532         0.010158     -0.049702      0.168402
      8.70842      4.17126      0.65132        -0.057676      0.028505      0.556370
      8.70842     11.88434      0.65132        -0.057676     -0.028505      0.556370
      1.31148      5.12515      0.72769         0.397766     -0.030414      0.042069
      1.31148     10.93045      0.72769         0.397766      0.030414      0.042069
      9.00531      6.58159      0.62527        -0.174752     -0.035643      0.316214
      9.00531      9.47401      0.62527        -0.174752      0.035643      0.316214
      4.19537      1.46711      0.59846         0.000353      0.172215      0.186975
      4.19537     14.58849      0.59846         0.000353     -0.172215      0.186975
      6.10566      2.92671      0.81298         0.062010      0.044248      0.273001
      6.10566     13.12889      0.81298         0.062010     -0.044248      0.273001
      9.49793      5.37028      2.68259        -0.065708      0.594585     -0.260465
      9.49793     10.68532      2.68259        -0.065708     -0.594585     -0.260465
      4.53390      2.69887      2.69068        -0.239301      0.013782      0.273113
      4.53390     13.35673      2.69068        -0.239301     -0.013782      0.273113
      5.43956      8.02780     10.06296         0.005182      0.000000     -0.428310
      6.48647      0.00000      8.39463         0.101743      0.000000     -0.481636
      0.70321      0.00000      9.89004         0.116591      0.000000     -0.838021
      0.83528      2.71372      3.50140        -0.069655      0.082742      0.059112
      0.83528     13.34188      3.50140        -0.069655     -0.082742      0.059112
      5.28119     13.79462      9.88713         0.544535     -0.392173     -0.089751
      5.28119      2.26098      9.88713         0.544535      0.392173     -0.089751
      0.40644     10.29334      9.74270         0.331246      0.380587      0.044902
      0.40644      5.76226      9.74270         0.331246     -0.380587      0.044902
      7.54312      2.98521      3.14975         0.075645      0.166017     -0.002707
      7.54312     13.07039      3.14975         0.075645     -0.166017     -0.002707
      5.53286      0.00000      6.04633         0.257202      0.000000      0.030328
      1.65389      8.02780      7.19132        -0.244360      0.000000     -0.570302
      0.84069      8.02780      8.55657        -0.374041      0.000000      0.099349
      6.83895     10.47697      4.16849         0.099291      0.068062      0.361873
      6.83895      5.57863      4.16849         0.099291     -0.068062      0.361873
      7.70534      9.97256      5.42551         0.062420      0.022682     -0.053843
      7.70534      6.08304      5.42551         0.062420     -0.022682     -0.053843
      2.46254     13.84918      7.56958         0.206581      0.132025     -0.138849
      2.46254      2.20642      7.56958         0.206581     -0.132025     -0.138849
      1.13086     14.28880      8.16559        -0.320892      0.183966      0.119808
      1.13086      1.76680      8.16559        -0.320892     -0.183966      0.119808
      7.58725     10.21214      7.98100         0.333599     -0.075742     -0.116385
      7.58725      5.84346      7.98100         0.333599      0.075742     -0.116385
      6.13511      9.74373      8.11644        -0.230129     -0.223229      0.028491
      6.13511      6.31187      8.11644        -0.230129      0.223229      0.028491
      0.90921     10.04261      5.11959         0.015664      0.133168      0.076610
      0.90921      6.01299      5.11959         0.015664     -0.133168      0.076610
      1.20642     11.22411      6.11469        -0.064267     -0.096443     -0.225258
      1.20642      4.83149      6.11469        -0.064267      0.096443     -0.225258
      2.54956      8.02780      3.23246        -0.332018      0.000000      0.329366
      3.85218      8.02780      2.41289        -0.389584      0.000000     -0.412073
      5.53403      8.02780     11.02946         0.002456      0.000000      0.134494
      6.34051      8.02780      9.65341        -0.393500      0.000000      0.256326
      6.18357      0.00000      7.38737        -0.360065      0.000000     -0.055532
      0.95840      0.00000     10.82053         0.099884      0.000000      0.360576
      5.67908      0.00000      8.92737        -0.178515      0.000000      0.056742
      1.52811      0.00000      9.32825        -0.524674      0.000000      0.680901
      1.54986      2.45691      4.12239         0.114500     -0.056518      0.086692
      1.54986     13.59869      4.12239         0.114500      0.056518      0.086692
      0.72520      1.94452      2.86909         0.036605     -0.195090     -0.115152
      0.72520     14.11108      2.86909         0.036605      0.195090     -0.115152
      4.70369     13.82897     10.67247        -0.009054     -0.005950      0.185191
      4.70369      2.22663     10.67247        -0.009054      0.005950      0.185191
      6.08804     14.36139     10.08248        -0.197321      0.048707      0.195171
      6.08804      1.69421     10.08248        -0.197321     -0.048707      0.195171
      9.19350     10.23083     10.28075        -0.007057      0.029420      0.101371
      9.19350      5.82477     10.28075        -0.007057     -0.029420      0.101371
      1.08384      9.68010     10.14197         0.009867     -0.186980      0.122457
      1.08384      6.37550     10.14197         0.009867      0.186980      0.122457
      7.49154      2.00371      3.18510        -0.006095     -0.221243     -0.077052
      7.49154     14.05189      3.18510        -0.006095      0.221243     -0.077052
      7.21415      3.20653      2.23469        -0.212584     -0.036870     -0.299480
      7.21415     12.84907      2.23469        -0.212584      0.036870     -0.299480
      5.96017      0.00000      5.09815         0.088936      0.000000      0.245635
      4.55787      0.00000      5.95311        -0.095904      0.000000      0.093631
 -----------------------------------------------------------------------------------
    total drift:                                0.104483      0.000000      0.001129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -658.1824615097 eV

  energy  without entropy=     -658.1163683765  energy(sigma->0) =     -658.14941494
 
 d Force = 0.1014680E+00[ 0.136E-01, 0.189E+00]  d Energy = 0.1047786E+00-0.331E-02
 d Force =-0.4679777E+02[-0.470E+02,-0.466E+02]  d Ewald  =-0.4679663E+02-0.115E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2895989E+00  (-0.3567419E+01)
 number of electron     560.0000076 magnetization 
 augmentation part       34.6674021 magnetization 

  free energy =  -0.648806879274E+03  energy without entropy=  -0.648736304619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6900255E+00  (-0.6180616E+00)
 number of electron     560.0000091 magnetization 
 augmentation part       34.4010483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1484
  0.1484

  free energy =  -0.649496904733E+03  energy without entropy=  -0.649496688451E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.4748101E+00  (-0.6294855E+00)
 number of electron     560.0000075 magnetization 
 augmentation part       34.4357418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3295
  0.5748  0.0841

  free energy =  -0.649022094664E+03  energy without entropy=  -0.648973462228E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1186609E+00  (-0.6553949E+00)
 number of electron     560.0000072 magnetization 
 augmentation part       35.0607399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4028
  0.9988  0.1333  0.0763

  free energy =  -0.649140755571E+03  energy without entropy=  -0.649108061727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2471557E+00  (-0.2437266E+00)
 number of electron     560.0000082 magnetization 
 augmentation part       34.5474745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4551
  1.0836  0.5370  0.1194  0.0803

  free energy =  -0.648893599901E+03  energy without entropy=  -0.648832410947E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2671493E-01  (-0.1805156E-01)
 number of electron     560.0000079 magnetization 
 augmentation part       34.6208523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5493
  1.2711  0.8490  0.4276  0.0802  0.1189

  free energy =  -0.648866884968E+03  energy without entropy=  -0.648799877011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.8690796E-03  (-0.5700774E-02)
 number of electron     560.0000077 magnetization 
 augmentation part       34.6137197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6325
  1.7275  0.8991  0.5243  0.4446  0.0801  0.1191

  free energy =  -0.648866015889E+03  energy without entropy=  -0.648797062447E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3985828E-03  (-0.1614969E-02)
 number of electron     560.0000078 magnetization 
 augmentation part       34.5933084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6371
  1.9842  0.7790  0.7790  0.4703  0.0801  0.1191  0.2477

  free energy =  -0.648866414471E+03  energy without entropy=  -0.648794163437E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1777724E-02  (-0.1275822E-02)
 number of electron     560.0000078 magnetization 
 augmentation part       34.6017871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  2.3186  0.8756  0.8756  0.7948  0.4356  0.0801  0.1191  0.2451

  free energy =  -0.648864636747E+03  energy without entropy=  -0.648795239858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3867356E-04  (-0.1997949E-03)
 number of electron     560.0000078 magnetization 
 augmentation part       34.6017871 magnetization 

  free energy =  -0.648864675421E+03  energy without entropy=  -0.648794673137E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.8132       2 -39.0761       3 -38.8950       4 -38.8950       5 -39.3022
       6 -37.5681       7 -37.6430       8 -37.6430       9 -42.1885      10 -42.1885
      11 -45.4540      12 -45.4540      13 -45.1439      14 -45.1446      15 -45.5217
      16 -45.5217      17-100.6625      18-100.6625      19-100.4631      20-100.4631
      21 -96.5010      22 -96.5010      23 -96.3950      24 -96.3950      25 -97.7159
      26 -97.6669      27 -97.4766      28 -97.4766      29 -96.7772      30 -95.4697
      31 -95.8057      32 -95.8057      33 -80.2077      34 -80.2077      35 -80.4082
      36 -80.4082      37 -80.4355      38 -80.4355      39 -80.4866      40 -80.4866
      41 -80.3281      42 -80.3281      43 -80.3513      44 -80.3513      45 -79.7806
      46 -79.7806      47 -79.5560      48 -79.5560      49 -80.5243      50 -78.2915
      51 -78.2915      52 -80.5378      53 -80.5378      54 -81.4583      55 -81.4583
      56 -79.0575      57 -79.0575      58 -77.1230      59 -76.4516      60 -76.4516
      61 -76.4615      62 -76.4615      63 -76.4305      64 -76.4305      65 -76.4285
      66 -76.4285      67 -76.4325      68 -76.4325      69 -76.4984      70 -76.4984
      71 -76.6197      72 -76.6197      73 -76.2251      74 -76.2251      75 -81.6139
      76 -80.3638      77 -81.6344      78 -78.3190      79 -78.3190      80 -81.7668
      81 -81.7668      82 -81.7425      83 -81.7425      84 -77.9987      85 -77.9987
      86 -79.0456      87 -43.1707      88 -44.4845      89 -40.6846      90 -40.6846
      91 -42.2387      92 -42.2387      93 -43.0217      94 -43.0217      95 -44.1790
      96 -44.1790      97 -44.8026      98 -44.8026      99 -44.6594     100 -44.6594
     101 -42.4211     102 -42.4211     103 -43.0777     104 -43.0777     105 -41.3452
     106 -40.9367     107 -45.3284     108 -45.1883     109 -42.5726     110 -45.4040
     111 -44.4942     112 -45.1923     113 -42.0859     114 -42.0859     115 -41.1843
     116 -41.1843     117 -45.4015     118 -45.4015     119 -44.7190     120 -44.7190
     121 -45.3501     122 -45.3501     123 -44.7058     124 -44.7058     125 -41.5422
     126 -41.5422     127 -40.7566     128 -40.7566     129 -41.6490     130 -42.7655
 
 
 
 E-fermi :  -2.4115     XC(G=0):  -4.1856     alpha+bet : -3.1975

 Fermi energy:        -2.4115027091

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0276      2.00000
      2     -31.8149      2.00000
      3     -31.6278      2.00000
      4     -31.6277      2.00000
      5     -30.5336      2.00000
      6     -30.3757      2.00000
      7     -30.3756      2.00000
      8     -30.3058      2.00000
      9     -29.3177      2.00000
     10     -29.3119      2.00000
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    242      -4.6878      2.00000
    243      -4.6305      2.00000
    244      -4.6227      2.00000
    245      -4.6053      2.00000
    246      -4.5816      2.00000
    247      -4.5478      2.00000
    248      -4.5072      2.00000
    249      -4.4694      2.00000
    250      -4.4432      2.00000
    251      -4.4425      2.00000
    252      -4.3808      2.00000
    253      -4.3729      2.00000
    254      -4.3269      2.00000
    255      -4.2843      2.00000
    256      -4.2572      2.00000
    257      -4.2396      2.00000
    258      -4.1781      2.00000
    259      -4.1175      2.00000
    260      -3.8835      2.00000
    261      -3.7301      2.00000
    262      -3.5306      2.00000
    263      -3.5238      2.00000
    264      -3.4608      2.00000
    265      -3.4307      2.00000
    266      -3.1661      2.00000
    267      -3.1503      2.00000
    268      -3.0755      2.00000
    269      -2.8334      2.00000
    270      -2.7714      2.00000
    271      -2.7231      2.00000
    272      -2.6963      2.00000
    273      -2.5754      2.00000
    274      -2.5612      1.99998
    275      -2.5503      1.99991
    276      -2.4921      1.97735
    277      -2.4907      1.97486
    278      -2.4757      1.93074
    279      -2.4667      1.88169
    280      -2.4615      1.84299
    281      -2.4053      0.86156
    282      -2.3987      0.71692
    283      -1.7205      0.00000
    284      -1.6723      0.00000
    285      -1.6189      0.00000
    286      -1.5531      0.00000
    287      -0.4403      0.00000
    288      -0.3917      0.00000
    289      -0.0785      0.00000
    290       0.0868      0.00000
    291       0.3568      0.00000
    292       0.5133      0.00000
    293       0.5499      0.00000
    294       0.6755      0.00000
    295       0.7729      0.00000
    296       0.9702      0.00000
    297       0.9789      0.00000
    298       1.1019      0.00000
    299       1.1447      0.00000
    300       1.2226      0.00000
    301       1.3323      0.00000
    302       1.4925      0.00000
    303       1.5519      0.00000
    304       1.7919      0.00000
    305       1.8717      0.00000
    306       1.8722      0.00000
    307       1.9930      0.00000
    308       2.0082      0.00000
    309       2.0550      0.00000
    310       2.1064      0.00000
    311       2.1361      0.00000
    312       2.2515      0.00000
    313       2.3073      0.00000
    314       2.4294      0.00000
    315       2.4586      0.00000
    316       2.5057      0.00000
    317       2.6192      0.00000
    318       2.6366      0.00000
    319       2.6846      0.00000
    320       2.6932      0.00000
    321       2.7994      0.00000
    322       2.8444      0.00000
    323       2.8878      0.00000
    324       2.9749      0.00000
    325       3.0289      0.00000
    326       3.0472      0.00000
    327       3.0696      0.00000
    328       3.1029      0.00000
    329       3.1522      0.00000
    330       3.1756      0.00000
    331       3.1881      0.00000
    332       3.2407      0.00000
    333       3.2663      0.00000
    334       3.3145      0.00000
    335       3.3427      0.00000
    336       3.3563      0.00000
    337       3.4369      0.00000
    338       3.4440      0.00000
    339       3.5091      0.00000
    340       3.5446      0.00000
    341       3.5684      0.00000
    342       3.5830      0.00000
    343       3.6409      0.00000
    344       3.6700      0.00000
    345       3.7130      0.00000
    346       3.7182      0.00000
    347       3.7945      0.00000
    348       3.8119      0.00000
    349       3.8175      0.00000
    350       3.8587      0.00000
    351       3.9126      0.00000
    352       3.9297      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.637  -0.392   0.000  -0.009  -0.001   0.000  -0.009  -0.001
 -0.392  -1.801   0.000  -0.010  -0.001   0.000  -0.010  -0.001
  0.000   0.000 -17.395  -0.000   0.000 -17.126  -0.000   0.000
 -0.009  -0.010  -0.000 -17.400  -0.002  -0.000 -17.131  -0.002
 -0.001  -0.001   0.000  -0.002 -17.401   0.000  -0.002 -17.132
  0.000   0.000 -17.126  -0.000   0.000 -16.854  -0.000   0.000
 -0.009  -0.010  -0.000 -17.131  -0.002  -0.000 -16.859  -0.002
 -0.001  -0.001   0.000  -0.002 -17.132   0.000  -0.002 -16.860
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.010   0.000   0.000  -0.010   0.000   0.000
 -0.001  -0.000  -0.000  -0.012   0.001  -0.000  -0.011   0.001
 -0.002  -0.000   0.000  -0.001  -0.010   0.000  -0.001  -0.010
 -0.002  -0.000  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.152  -0.009   0.000   0.154   0.009   0.000   0.000   0.001   0.001   0.002
 -0.006   0.217   0.000   0.236   0.052   0.000  -0.154  -0.045   0.000   0.000  -0.003  -0.009  -0.007
  0.000   0.000   3.582   0.000   0.000  -1.546   0.000   0.000  -0.013   0.061   0.000   0.000   0.000
 -0.152   0.236   0.000   3.031  -0.280   0.000  -1.065   0.251   0.000   0.000   0.064  -0.030  -0.018
 -0.009   0.052   0.000  -0.280   3.008   0.000   0.251  -1.045   0.000   0.000  -0.030   0.018   0.042
  0.000   0.000  -1.546   0.000   0.000   1.522   0.000   0.000   0.011  -0.039   0.000   0.000   0.000
  0.154  -0.154   0.000  -1.065   0.251   0.000   1.108  -0.222   0.000   0.000  -0.039   0.027   0.016
  0.009  -0.045   0.000   0.251  -1.045   0.000  -0.222   1.091   0.000   0.000   0.026  -0.001  -0.035
  0.000   0.000  -0.013   0.000   0.000   0.011   0.000   0.000   0.008  -0.001   0.000   0.000   0.000
  0.000   0.000   0.061   0.000   0.000  -0.039   0.000   0.000  -0.001   0.007   0.000   0.000   0.000
  0.001  -0.003   0.000   0.064  -0.030   0.000  -0.039   0.026   0.000   0.000   0.007  -0.002   0.000
  0.001  -0.009   0.000  -0.030   0.018   0.000   0.027  -0.001   0.000   0.000  -0.002   0.003   0.000
  0.002  -0.007   0.000  -0.018   0.042   0.000   0.016  -0.035   0.000   0.000   0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193025
  Edisp (eV):   -9.63828

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  113020.19530112162.00290************    -0.00000    -0.00000   245.60512
  Hartree122084.48759121691.36989************    -0.00000    -0.00000   194.32476
  E(xc)   -2503.66926 -2506.04636 -2501.47491     0.00000    -0.00000     0.88868
  Local  ************************228089.11037    -0.00000     0.00000  -430.81035
  n-local  -660.20340  -665.34769  -677.22820    -0.00000    -0.00000    -2.00583
  augment   151.44664   163.48252   155.36155     0.00000     0.00000    -0.33768
  Kinetic 10180.29710 10345.61932 10189.06567    -0.00000    -0.00000    -8.21661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.50531   -11.69862    -8.16071    -0.00000     0.00000     0.26265
  -------------------------------------------------------------------------------------
  Total      24.91123    14.18450     7.16149     0.00000     0.00000    -0.28926
  in kB      10.83247     6.16802     3.11412     0.00000     0.00000    -0.12578
  external pressure =        6.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.823E+02 -.246E-11 0.622E+03   -.825E+02 0.524E-13 -.627E+03   0.275E+00 0.000E+00 0.361E+01   -.102E+00 0.343E-12 0.291E+00
   -.553E+02 0.150E-11 0.803E+02   0.566E+02 0.310E-14 -.838E+02   -.118E+01 0.000E+00 0.300E+01   -.497E-02 -.825E-12 0.168E+00
   0.646E+02 -.548E+02 0.455E+01   -.649E+02 0.546E+02 -.839E+01   0.210E+00 0.164E+00 0.332E+01   -.171E-01 0.388E-01 0.659E-01
   0.646E+02 0.548E+02 0.455E+01   -.649E+02 -.546E+02 -.839E+01   0.210E+00 -.164E+00 0.332E+01   -.171E-01 -.388E-01 0.659E-01
   -.607E+02 -.538E-12 0.833E+02   0.611E+02 0.129E-13 -.871E+02   -.334E+00 0.000E+00 0.337E+01   0.527E-02 -.827E-12 0.745E-01
   0.847E+02 0.198E-12 0.628E+03   -.848E+02 0.133E-13 -.632E+03   -.102E-01 0.000E+00 0.391E+01   0.557E-01 -.505E-12 -.133E+00
   -.590E+02 -.808E+02 0.662E+03   0.593E+02 0.806E+02 -.667E+03   -.303E+00 0.439E+00 0.367E+01   0.159E+00 -.120E+00 0.994E-01
   -.590E+02 0.808E+02 0.662E+03   0.593E+02 -.806E+02 -.667E+03   -.303E+00 -.439E+00 0.367E+01   0.159E+00 0.120E+00 0.994E-01
   0.229E+01 -.459E+01 0.743E+02   -.195E+01 0.377E+01 -.771E+02   -.428E+00 0.807E+00 0.317E+01   -.616E-02 0.204E-01 0.435E-01
   0.229E+01 0.459E+01 0.743E+02   -.195E+01 -.377E+01 -.771E+02   -.428E+00 -.807E+00 0.317E+01   -.616E-02 -.204E-01 0.435E-01
   -.102E+02 -.669E+01 -.307E+03   0.982E+01 0.637E+01 0.303E+03   0.317E+00 0.467E+00 0.428E+01   0.164E-02 -.882E-02 0.295E-01
   -.102E+02 0.669E+01 -.307E+03   0.982E+01 -.637E+01 0.303E+03   0.317E+00 -.467E+00 0.428E+01   0.164E-02 0.882E-02 0.295E-01
   0.108E+02 -.128E-12 -.311E+03   -.115E+02 0.611E-15 0.309E+03   0.641E+00 0.000E+00 0.260E+01   -.342E-02 0.697E-13 0.278E-01
   0.161E+02 -.303E-12 -.310E+03   -.166E+02 0.327E-14 0.308E+03   0.544E+00 0.000E+00 0.275E+01   -.946E-02 -.205E-12 0.411E-01
   -.485E+01 0.899E+01 -.308E+03   0.416E+01 -.820E+01 0.304E+03   0.634E+00 -.706E+00 0.432E+01   -.148E-02 -.593E-03 0.267E-01
   -.485E+01 -.899E+01 -.308E+03   0.416E+01 0.820E+01 0.304E+03   0.634E+00 0.706E+00 0.432E+01   -.148E-02 0.593E-03 0.267E-01
   -.409E+01 -.598E+00 -.454E+03   0.382E+01 -.411E+00 0.449E+03   0.420E+00 0.113E+01 0.411E+01   -.558E-02 0.865E-02 0.108E+00
   -.409E+01 0.598E+00 -.454E+03   0.382E+01 0.411E+00 0.449E+03   0.420E+00 -.113E+01 0.411E+01   -.558E-02 -.865E-02 0.108E+00
   0.232E-01 0.378E+01 -.442E+03   0.492E+00 -.267E+01 0.436E+03   -.331E+00 -.102E+01 0.627E+01   -.727E-02 -.215E-01 0.112E+00
   0.232E-01 -.378E+01 -.442E+03   0.492E+00 0.267E+01 0.436E+03   -.331E+00 0.102E+01 0.627E+01   -.727E-02 0.215E-01 0.112E+00
   0.181E+02 0.199E+01 0.798E+03   -.179E+02 -.188E+01 -.804E+03   0.147E-01 -.349E-01 0.572E+01   -.160E-02 -.103E+00 0.175E+00
   0.181E+02 -.199E+01 0.798E+03   -.179E+02 0.188E+01 -.804E+03   0.147E-01 0.349E-01 0.572E+01   -.160E-02 0.103E+00 0.175E+00
   -.450E+01 0.285E+01 0.783E+03   0.420E+01 -.284E+01 -.786E+03   0.346E+00 0.149E+00 0.231E+01   0.223E-01 -.911E-01 -.137E+00
   -.450E+01 -.285E+01 0.783E+03   0.420E+01 0.284E+01 -.786E+03   0.346E+00 -.149E+00 0.231E+01   0.223E-01 0.911E-01 -.137E+00
   0.597E+02 -.145E-11 0.990E+01   -.600E+02 -.962E-14 -.107E+02   0.422E+00 0.000E+00 0.846E+00   0.269E-01 -.167E-12 0.198E+00
   -.673E+02 0.280E-12 -.352E+03   0.678E+02 -.339E-14 0.351E+03   -.612E+00 0.000E+00 0.820E+00   -.564E-02 -.395E-12 0.170E+00
   -.245E+02 -.806E+02 -.143E+03   0.250E+02 0.810E+02 0.142E+03   -.436E+00 -.429E+00 0.107E+01   0.145E-01 0.139E-01 0.870E-01
   -.245E+02 0.806E+02 -.143E+03   0.250E+02 -.810E+02 0.142E+03   -.436E+00 0.429E+00 0.107E+01   0.145E-01 -.139E-01 0.870E-01
   -.465E+02 -.610E-12 0.486E+03   0.467E+02 -.622E-14 -.487E+03   -.785E-01 0.000E+00 0.183E+01   -.513E-01 -.892E-12 -.665E-02
   0.556E+02 -.350E-11 0.841E+03   -.559E+02 -.666E-14 -.843E+03   0.315E+00 0.000E+00 0.191E+01   0.440E-01 -.798E-12 -.787E-02
   0.212E+02 -.805E+02 0.640E+03   -.215E+02 0.807E+02 -.642E+03   0.252E+00 -.101E+00 0.171E+01   -.586E-01 -.640E-01 0.790E-01
   0.212E+02 0.805E+02 0.640E+03   -.215E+02 -.807E+02 -.642E+03   0.252E+00 0.101E+00 0.171E+01   -.586E-01 0.640E-01 0.790E-01
   -.878E+02 -.208E+03 -.678E+03   0.102E+03 0.244E+03 0.689E+03   -.137E+02 -.351E+02 -.115E+02   -.818E-02 0.382E-02 0.939E-01
   -.878E+02 0.208E+03 -.678E+03   0.102E+03 -.244E+03 0.689E+03   -.137E+02 0.351E+02 -.115E+02   -.818E-02 -.382E-02 0.939E-01
   -.100E+03 0.210E+03 -.672E+03   0.116E+03 -.245E+03 0.683E+03   -.159E+02 0.348E+02 -.112E+02   -.146E-01 -.319E-02 0.895E-01
   -.100E+03 -.210E+03 -.672E+03   0.116E+03 0.245E+03 0.683E+03   -.159E+02 -.348E+02 -.112E+02   -.146E-01 0.319E-02 0.895E-01
   0.220E+03 0.153E+02 -.642E+03   -.259E+03 -.142E+02 0.650E+03   0.390E+02 -.624E+00 -.822E+01   0.565E-02 0.266E-01 0.886E-01
   0.220E+03 -.153E+02 -.642E+03   -.259E+03 0.142E+02 0.650E+03   0.390E+02 0.624E+00 -.822E+01   0.565E-02 -.266E-01 0.886E-01
   -.827E+02 -.188E+03 -.652E+03   0.994E+02 0.220E+03 0.663E+03   -.163E+02 -.314E+02 -.108E+02   -.748E-02 0.126E-01 0.104E+00
   -.827E+02 0.188E+03 -.652E+03   0.994E+02 -.220E+03 0.663E+03   -.163E+02 0.314E+02 -.108E+02   -.748E-02 -.126E-01 0.104E+00
   -.793E+02 0.181E+03 -.670E+03   0.961E+02 -.211E+03 0.683E+03   -.163E+02 0.304E+02 -.131E+02   -.187E-01 -.334E-01 0.143E+00
   -.793E+02 -.181E+03 -.670E+03   0.961E+02 0.211E+03 0.683E+03   -.163E+02 -.304E+02 -.131E+02   -.187E-01 0.334E-01 0.143E+00
   0.212E+03 -.125E+02 -.626E+03   -.250E+03 0.113E+02 0.634E+03   0.374E+02 0.668E+00 -.760E+01   -.245E-02 -.466E-01 0.116E+00
   0.212E+03 0.125E+02 -.626E+03   -.250E+03 -.113E+02 0.634E+03   0.374E+02 -.668E+00 -.760E+01   -.245E-02 0.466E-01 0.116E+00
   -.187E+02 -.435E+02 0.955E+02   0.195E+02 0.476E+02 -.146E+03   -.679E+00 -.410E+01 0.502E+02   -.720E-02 0.180E-01 0.825E-01
   -.187E+02 0.435E+02 0.955E+02   0.195E+02 -.476E+02 -.146E+03   -.679E+00 0.410E+01 0.502E+02   -.720E-02 -.180E-01 0.825E-01
   -.212E+02 0.148E+02 0.132E+03   0.248E+02 -.158E+02 -.187E+03   -.341E+01 0.924E+00 0.539E+02   0.965E-03 0.367E-02 0.123E+00
   -.212E+02 -.148E+02 0.132E+03   0.248E+02 0.158E+02 -.187E+03   -.341E+01 -.924E+00 0.539E+02   0.965E-03 -.367E-02 0.123E+00
   0.644E+02 0.139E-11 -.677E+03   -.371E+02 -.274E-14 0.690E+03   -.274E+02 0.000E+00 -.125E+02   0.316E-01 -.537E-12 0.186E+00
   -.112E+01 0.534E+02 0.964E+01   0.483E+01 -.201E+02 -.555E+01   -.345E+01 -.331E+02 -.413E+01   -.343E-01 0.244E-01 0.108E+00
   -.112E+01 -.534E+02 0.964E+01   0.483E+01 0.201E+02 -.555E+01   -.345E+01 0.331E+02 -.413E+01   -.343E-01 -.244E-01 0.108E+00
   -.112E+03 -.408E+02 -.788E+03   0.130E+03 0.358E+02 0.820E+03   -.179E+02 0.465E+01 -.316E+02   0.103E-01 0.155E-02 0.876E-01
   -.112E+03 0.408E+02 -.788E+03   0.130E+03 -.358E+02 0.820E+03   -.179E+02 -.465E+01 -.316E+02   0.103E-01 -.155E-02 0.876E-01
   -.726E+02 0.299E+02 -.799E+03   0.730E+02 -.214E+02 0.835E+03   -.431E+00 -.827E+01 -.363E+02   -.230E-02 -.203E-01 0.100E+00
   -.726E+02 -.299E+02 -.799E+03   0.730E+02 0.214E+02 0.835E+03   -.431E+00 0.827E+01 -.363E+02   -.230E-02 0.203E-01 0.100E+00
   0.220E+02 0.278E+02 -.931E+01   -.364E+02 -.533E+01 -.159E+02   0.143E+02 -.225E+02 0.249E+02   0.936E-02 0.198E-01 0.134E+00
   0.220E+02 -.278E+02 -.931E+01   -.364E+02 0.533E+01 -.159E+02   0.143E+02 0.225E+02 0.249E+02   0.936E-02 -.198E-01 0.134E+00
   -.217E+02 0.148E-11 0.698E+03   -.328E+01 0.577E-14 -.739E+03   0.249E+02 0.000E+00 0.415E+02   0.110E+00 0.168E-12 0.705E-01
   0.112E+03 -.217E+03 0.985E+03   -.137E+03 0.253E+03 -.101E+04   0.253E+02 -.361E+02 0.219E+02   0.130E+00 -.174E+00 -.988E-02
   0.112E+03 0.217E+03 0.985E+03   -.137E+03 -.253E+03 -.101E+04   0.253E+02 0.361E+02 0.219E+02   0.130E+00 0.174E+00 -.988E-02
   0.137E+03 0.236E+03 0.967E+03   -.164E+03 -.274E+03 -.985E+03   0.272E+02 0.385E+02 0.190E+02   -.155E+00 -.245E+00 -.361E-01
   0.137E+03 -.236E+03 0.967E+03   -.164E+03 0.274E+03 -.985E+03   0.272E+02 -.385E+02 0.190E+02   -.155E+00 0.245E+00 -.361E-01
   -.248E+03 0.116E+02 0.961E+03   0.294E+03 -.170E+02 -.978E+03   -.465E+02 0.545E+01 0.172E+02   0.256E+00 -.119E+00 -.326E-01
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 -----------------------------------------------------------------------------------------------
   -.376E+02 0.620E-10 -.327E+03   0.179E-11 0.441E-12 -.147E-11   0.374E+02 0.000E+00 0.321E+03   0.189E+00 0.321E-11 0.632E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35522      8.02780      2.90565        -0.012397      0.000000     -0.464128
      4.72258      8.02780      5.16656         0.052894      0.000000     -0.179429
      5.59228     12.97313      5.07857        -0.046009     -0.003481     -0.392191
      5.59228      3.08247      5.07857        -0.046009      0.003481     -0.392191
      0.04613      0.00000      5.10235         0.052195      0.000000     -0.229519
      3.70080      0.00000      2.84912         0.016962      0.000000     -0.296056
      2.80554      4.95744      2.93552        -0.008259      0.083592     -0.374982
      2.80554     11.09816      2.93552        -0.008259     -0.083592     -0.374982
      9.00061     11.98433      3.95346        -0.102743      0.024071      0.438724
      9.00061      4.07127      3.95346        -0.102743     -0.024071      0.438724
      1.25257     11.96241      8.79632        -0.083553      0.087143      0.374073
      1.25257      4.09319      8.79632        -0.083553     -0.087143      0.374073
      8.36674      0.00000      8.95928        -0.072857      0.000000      0.416660
      3.55931      8.02780      8.94642        -0.001261      0.000000      0.391369
      6.01672     12.11429      8.86515        -0.039924      0.090216      0.400410
      6.01672      3.94131      8.86515        -0.039924     -0.090216      0.400410
      8.46595     13.32164      7.23597         0.121183      0.127492     -0.676360
      8.46595      2.73396      7.23597         0.121183     -0.127492     -0.676360
      3.72533     10.76312      7.20924         0.168182      0.049745     -0.067559
      3.72533      5.29248      7.20924         0.168182     -0.049745     -0.067559
      9.51495      5.30490      1.12824         0.182782     -0.022213     -0.167651
      9.51495     10.75070      1.12824         0.182782      0.022213     -0.167651
      4.67703      2.74365      1.19061         0.072751      0.070353     -0.056123
      4.67703     13.31195      1.19061         0.072751     -0.070353     -0.056123
      1.47002      8.02780      5.20033         0.120755      0.000000      0.184611
      7.67238      8.02780      6.48285        -0.098958      0.000000      0.419709
      2.78273     14.25622      5.71836        -0.025198     -0.059945      0.207786
      2.78273      1.79938      5.71836        -0.025198      0.059945      0.207786
      6.89278      0.00000      3.53671         0.056338      0.000000      0.155124
      0.71768      0.00000      2.19276        -0.017997      0.000000      0.144078
      5.69161      6.20578      2.97383        -0.085280     -0.039732     -0.017813
      5.69161      9.84982      2.97383        -0.085280      0.039732     -0.017813
      4.49209     11.87746      7.81448         0.049564      0.488506     -0.068439
      4.49209      4.17814      7.81448         0.049564     -0.488506     -0.068439
      9.26330     12.21325      7.80485        -0.063009     -0.513861     -0.060723
      9.26330      3.84235      7.80485        -0.063009      0.513861     -0.060723
      7.09467     13.13526      7.73132        -0.494179      0.456379     -0.171356
      7.09467      2.92034      7.73132        -0.494179     -0.456379     -0.171356
      9.00644     14.59607      7.81674         0.319288      0.295526      0.033923
      9.00644      1.45953      7.81674         0.319288     -0.295526      0.033923
      4.23962      9.50410      7.84670         0.415301     -0.366447     -0.043375
      4.23962      6.55150      7.84670         0.415301      0.366447     -0.043375
      2.33475     10.95800      7.66584        -0.591569     -0.506157     -0.196012
      2.33475      5.09760      7.66584        -0.591569      0.506157     -0.196012
      8.50711     13.39152      5.79172         0.115103      0.028420      0.084567
      8.50711      2.66408      5.79172         0.115103     -0.028420      0.084567
      3.83402     10.72856      5.78226         0.120005     -0.109715     -0.364574
      3.83402      5.32704      5.78226         0.120005      0.109715     -0.364574
      1.73434      8.02780      8.18715        -0.021505      0.000000      0.059846
      7.47723     10.80382      4.94634         0.255727      0.255139      0.096286
      7.47723      5.25178      4.94634         0.255727     -0.255139      0.096286
      1.96581     13.85090      8.46705        -0.099048     -0.302110      0.290661
      1.96581      2.20470      8.46705        -0.099048      0.302110      0.290661
      6.83284     10.24892      8.60587        -0.009135      0.231662     -0.020256
      6.83284      5.80668      8.60587        -0.009135     -0.231662     -0.020256
      0.80117     11.02439      5.24733        -0.125833      0.023886     -0.130076
      0.80117      5.03121      5.24733        -0.125833     -0.023886     -0.130076
      2.87388      8.02780      2.31773         0.034385      0.000000      0.210016
      3.88198      3.86375      0.62949         0.105014     -0.048728      0.165105
      3.88198     12.19185      0.62949         0.105014      0.048728      0.165105
      8.70607      4.17042      0.66299        -0.056877     -0.041597      0.313923
      8.70607     11.88518      0.66299        -0.056877      0.041597      0.313923
      1.31792      5.12603      0.73124         0.205117     -0.019024     -0.134006
      1.31792     10.92957      0.73124         0.205117      0.019024     -0.134006
      9.00136      6.58135      0.63233        -0.275935      0.300738     -0.103327
      9.00136      9.47425      0.63233        -0.275935     -0.300738     -0.103327
      4.19608      1.47051      0.60213        -0.039519      0.001528      0.080894
      4.19608     14.58509      0.60213        -0.039519     -0.001528      0.080894
      6.10745      2.92676      0.82080         0.121432      0.050808      0.229893
      6.10745     13.12884      0.82080         0.121432     -0.050808      0.229893
      9.49802      5.38537      2.67191        -0.093503      0.350151     -0.136330
      9.49802     10.67023      2.67191        -0.093503     -0.350151     -0.136330
      4.52889      2.69961      2.69492        -0.193674     -0.009319     -0.024865
      4.52889     13.35599      2.69492        -0.193674      0.009319     -0.024865
      5.43661      8.02780     10.05890        -0.226320      0.000000      0.043912
      6.48186      0.00000      8.37981         0.066234      0.000000      0.119754
      0.70294      0.00000      9.88279        -0.232495      0.000000      0.149848
      0.83286      2.71141      3.50437        -0.049718     -0.027373     -0.029437
      0.83286     13.34419      3.50437        -0.049718      0.027373     -0.029437
      5.29171     13.78251      9.89203         0.407735     -0.343865      0.077753
      5.29171      2.27309      9.89203         0.407735      0.343865      0.077753
      0.41412     10.30258      9.74871         0.258642      0.281122      0.185010
      0.41412      5.75302      9.74871         0.258642     -0.281122      0.185010
      7.54198      2.98615      3.14970        -0.013479      0.019407     -0.224151
      7.54198     13.06945      3.14970        -0.013479     -0.019407     -0.224151
      5.53770      0.00000      6.04401         0.000591      0.000000      0.281165
      1.64943      8.02780      7.18096        -0.213235      0.000000     -0.438721
      0.83661      8.02780      8.55689        -0.064648      0.000000     -0.048562
      6.84276     10.47964      4.17658        -0.051085     -0.003784      0.159644
      6.84276      5.57596      4.17658        -0.051085      0.003784      0.159644
      7.70745      9.97551      5.42219         0.058099      0.030434     -0.053401
      7.70745      6.08009      5.42219         0.058099     -0.030434     -0.053401
      2.46383     13.85254      7.56983         0.224807      0.112938     -0.190952
      2.46383      2.20306      7.56983         0.224807     -0.112938     -0.190952
      1.12821     14.28961      8.16898        -0.116881      0.081840      0.177154
      1.12821      1.76599      8.16898        -0.116881     -0.081840      0.177154
      7.59068     10.21078      7.98067         0.155017     -0.073926      0.019108
      7.59068      5.84482      7.98067         0.155017      0.073926      0.019108
      6.13279      9.74146      8.11821        -0.092556     -0.101768      0.129887
      6.13279      6.31414      8.11821        -0.092556      0.101768      0.129887
      0.90935     10.04519      5.12007         0.000885      0.134629      0.038390
      0.90935      6.01041      5.12007         0.000885     -0.134629      0.038390
      1.20562     11.22206      6.11104        -0.028298     -0.050762     -0.163812
      1.20562      4.83354      6.11104        -0.028298      0.050762     -0.163812
      2.54595      8.02780      3.23593        -0.173910      0.000000      0.076872
      3.84843      8.02780      2.40468         0.131631      0.000000     -0.288628
      5.53375      8.02780     11.03093        -0.044399      0.000000     -0.144971
      6.33298      8.02780      9.65727        -0.120336      0.000000      0.079372
      6.17589      0.00000      7.38683        -0.413967      0.000000     -0.370294
      0.95857      0.00000     10.82470        -0.083095      0.000000     -0.164334
      5.67797      0.00000      8.92767         0.030881      0.000000     -0.119967
      1.52121      0.00000      9.34044         0.014358      0.000000      0.235810
      1.55143      2.45634      4.12210         0.086506     -0.045574      0.069264
      1.55143     13.59926      4.12210         0.086506      0.045574      0.069264
      0.72636      1.94186      2.86540         0.051449     -0.075388      0.000909
      0.72636     14.11374      2.86540         0.051449      0.075388      0.000909
      4.70505     13.82860     10.67384         0.055751     -0.037955      0.049679
      4.70505      2.22700     10.67384         0.055751      0.037955      0.049679
      6.08477     14.36529     10.08753        -0.142283      0.056208      0.165454
      6.08477      1.69031     10.08753        -0.142283     -0.056208      0.165454
      9.19534     10.23231     10.28219         0.090909      0.055863      0.013511
      9.19534      5.82329     10.28219         0.090909     -0.055863      0.013511
      1.08309      9.67501     10.14469        -0.040268     -0.106143      0.057529
      1.08309      6.38059     10.14469        -0.040268      0.106143      0.057529
      7.49174      2.00056      3.18210         0.005252     -0.056038     -0.063777
      7.49174     14.05504      3.18210         0.005252      0.056038     -0.063777
      7.21082      3.20633      2.22861        -0.139271     -0.073311     -0.087772
      7.21082     12.84927      2.22861        -0.139271      0.073311     -0.087772
      5.96395      0.00000      5.10615         0.143679      0.000000      0.036581
      4.56048      0.00000      5.95648        -0.002354      0.000000      0.059453
 -----------------------------------------------------------------------------------
    total drift:                                0.003496      0.000000      0.063296


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -658.5029507933 eV

  energy  without entropy=     -658.4329485098  energy(sigma->0) =     -658.46794965
 
 d Force = 0.3207508E+00[ 0.208E+00, 0.433E+00]  d Energy = 0.3204893E+00 0.262E-03
 d Force =-0.8077719E+01[-0.770E+01,-0.845E+01]  d Ewald  =-0.8079201E+01 0.148E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.320489  1 .order   -0.320751   -0.433168   -0.208333
  (g-gl).g = 0.920E+00      g.g   = 0.132E+01  gl.gl    = 0.233E+01
 g(Force)  = 0.132E+01   g(Stress)= 0.000E+00 ortho     = 0.683E-01
 gamma     =   0.39425
 trial     =   0.32163
 opt step  =   0.61965  (harmonic =   0.61965) maximal distance =0.03142210
 next E    =  -658.599734   (d E  =  -0.41727)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.7138797E-01  (-0.3061245E+01)
 number of electron     560.0000022 magnetization 
 augmentation part       34.6707211 magnetization 

  free energy =  -0.648936024713E+03  energy without entropy=  -0.648859599943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4782454E+00  (-0.4726680E+00)
 number of electron     560.0000036 magnetization 
 augmentation part       34.3906514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1409
  0.1409

  free energy =  -0.649414270152E+03  energy without entropy=  -0.649404828485E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.1693737E+00  (-0.6952822E+00)
 number of electron     560.0000020 magnetization 
 augmentation part       34.4137934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2803
  0.4879  0.0727

  free energy =  -0.649244896420E+03  energy without entropy=  -0.649204649956E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.9687828E-01  (-0.5228950E+00)
 number of electron     560.0000018 magnetization 
 augmentation part       35.0118095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3893
  0.9651  0.1321  0.0707

  free energy =  -0.649148018140E+03  energy without entropy=  -0.649101742468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1270377E+00  (-0.3098316E+00)
 number of electron     560.0000025 magnetization 
 augmentation part       34.4600089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3936
  1.0647  0.3235  0.1156  0.0706

  free energy =  -0.649020980439E+03  energy without entropy=  -0.648949856347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2927708E-01  (-0.1474316E-01)
 number of electron     560.0000026 magnetization 
 augmentation part       34.5444551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5597
  1.3937  0.9450  0.2710  0.0704  0.1185

  free energy =  -0.648991703358E+03  energy without entropy=  -0.648921426120E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4672440E-02  (-0.1163390E-01)
 number of electron     560.0000023 magnetization 
 augmentation part       34.6467701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6294
  1.7772  0.8858  0.6558  0.2682  0.0704  0.1189

  free energy =  -0.648987030918E+03  energy without entropy=  -0.648909706823E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2118318E-02  (-0.1843207E-02)
 number of electron     560.0000024 magnetization 
 augmentation part       34.6223679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6406
  2.0467  0.8314  0.7916  0.0704  0.1189  0.2674  0.3576

  free energy =  -0.648984912600E+03  energy without entropy=  -0.648912599613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.6334562E-03  (-0.6484270E-03)
 number of electron     560.0000024 magnetization 
 augmentation part       34.6223679 magnetization 

  free energy =  -0.648984279143E+03  energy without entropy=  -0.648909619807E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.7296       2 -39.0228       3 -38.8207       4 -38.8207       5 -39.2168
       6 -37.5354       7 -37.5801       8 -37.5801       9 -42.1324      10 -42.1324
      11 -45.4653      12 -45.4653      13 -45.1376      14 -45.1486      15 -45.5173
      16 -45.5173      17-100.6244      18-100.6244      19-100.4244      20-100.4244
      21 -96.4559      22 -96.4559      23 -96.4054      24 -96.4054      25 -97.6955
      26 -97.6493      27 -97.4337      28 -97.4337      29 -96.7313      30 -95.4735
      31 -95.7488      32 -95.7488      33 -80.1679      34 -80.1679      35 -80.4683
      36 -80.4683      37 -80.4340      38 -80.4340      39 -80.4870      40 -80.4870
      41 -80.3097      42 -80.3097      43 -80.2896      44 -80.2896      45 -79.5933
      46 -79.5933      47 -79.5318      48 -79.5318      49 -80.4661      50 -78.2889
      51 -78.2889      52 -80.4973      53 -80.4973      54 -81.4319      55 -81.4319
      56 -79.0191      57 -79.0191      58 -77.1084      59 -76.4653      60 -76.4653
      61 -76.4618      62 -76.4618      63 -76.4274      64 -76.4274      65 -76.4357
      66 -76.4357      67 -76.4506      68 -76.4506      69 -76.5431      70 -76.5431
      71 -76.4180      72 -76.4180      73 -76.1831      74 -76.1831      75 -81.6392
      76 -80.3272      77 -81.6536      78 -78.2615      79 -78.2615      80 -81.7825
      81 -81.7825      82 -81.7617      83 -81.7617      84 -77.9365      85 -77.9365
      86 -78.9811      87 -43.0416      88 -44.3685      89 -40.7805      90 -40.7805
      91 -42.2330      92 -42.2330      93 -42.9636      94 -42.9636      95 -44.0911
      96 -44.0911      97 -44.7293      98 -44.7293      99 -44.5729     100 -44.5729
     101 -42.3841     102 -42.3841     103 -43.0535     104 -43.0535     105 -41.2720
     106 -41.0628     107 -45.2890     108 -45.2839     109 -42.6209     110 -45.2977
     111 -44.4018     112 -45.3869     113 -42.0328     114 -42.0328     115 -41.1026
     116 -41.1026     117 -45.3836     118 -45.3836     119 -44.7356     120 -44.7356
     121 -45.3339     122 -45.3339     123 -44.6995     124 -44.6995     125 -41.4501
     126 -41.4501     127 -40.6538     128 -40.6538     129 -41.6786     130 -42.6905
 
 
 
 E-fermi :  -2.4315     XC(G=0):  -4.1892     alpha+bet : -3.1975

 Fermi energy:        -2.4315100835

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9435      2.00000
      2     -31.7624      2.00000
      3     -31.5548      2.00000
      4     -31.5547      2.00000
      5     -30.4517      2.00000
      6     -30.3139      2.00000
      7     -30.3138      2.00000
      8     -30.2740      2.00000
      9     -29.3190      2.00000
     10     -29.3131      2.00000
     11     -29.1241      2.00000
     12     -29.1190      2.00000
     13     -26.2826      2.00000
     14     -26.2597      2.00000
     15     -26.2463      2.00000
     16     -26.2441      2.00000
     17     -26.2049      2.00000
     18     -26.1982      2.00000
     19     -26.0085      2.00000
     20     -25.9751      2.00000
     21     -25.2959      2.00000
     22     -25.2934      2.00000
     23     -25.1713      2.00000
     24     -25.1436      2.00000
     25     -25.1370      2.00000
     26     -25.1337      2.00000
     27     -25.0147      2.00000
     28     -25.0052      2.00000
     29     -24.9988      2.00000
     30     -24.9641      2.00000
     31     -24.9625      2.00000
     32     -24.9288      2.00000
     33     -24.9156      2.00000
     34     -24.9060      2.00000
     35     -24.8033      2.00000
     36     -24.8017      2.00000
     37     -24.7649      2.00000
     38     -24.7486      2.00000
     39     -24.6396      2.00000
     40     -24.6297      2.00000
     41     -23.7152      2.00000
     42     -23.7116      2.00000
     43     -23.4495      2.00000
     44     -22.8879      2.00000
     45     -22.8845      2.00000
     46     -22.8619      2.00000
     47     -22.8588      2.00000
     48     -22.5110      2.00000
     49     -22.5074      2.00000
     50     -21.8968      2.00000
     51     -21.0867      2.00000
     52     -21.0556      2.00000
     53     -20.9357      2.00000
     54     -20.9346      2.00000
     55     -20.8504      2.00000
     56     -20.8294      2.00000
     57     -20.7918      2.00000
     58     -20.7821      2.00000
     59     -20.6460      2.00000
     60     -20.6457      2.00000
     61     -20.5684      2.00000
     62     -20.5669      2.00000
     63     -17.3546      2.00000
     64     -17.1399      2.00000
     65     -17.1346      2.00000
     66     -17.0235      2.00000
     67     -16.4707      2.00000
     68     -15.7199      2.00000
     69     -15.6439      2.00000
     70     -15.6064      2.00000
     71     -15.4978      2.00000
     72     -15.3966      2.00000
     73     -15.3059      2.00000
     74     -15.2468      2.00000
     75     -15.1708      2.00000
     76     -15.1698      2.00000
     77     -15.1440      2.00000
     78     -15.0988      2.00000
     79     -15.0735      2.00000
     80     -15.0471      2.00000
     81     -15.0327      2.00000
     82     -14.9996      2.00000
     83     -14.9366      2.00000
     84     -14.9148      2.00000
     85     -14.8315      2.00000
     86     -14.6641      2.00000
     87     -14.2466      2.00000
     88     -14.1924      2.00000
     89     -14.1430      2.00000
     90     -14.0994      2.00000
     91     -14.0847      2.00000
     92     -14.0440      2.00000
     93     -13.9779      2.00000
     94     -13.9485      2.00000
     95     -13.9348      2.00000
     96     -13.8614      2.00000
     97     -13.8542      2.00000
     98     -13.8400      2.00000
     99     -13.8366      2.00000
    100     -13.8098      2.00000
    101     -13.8003      2.00000
    102     -13.7979      2.00000
    103     -13.7732      2.00000
    104     -13.7522      2.00000
    105     -13.5489      2.00000
    106     -13.4796      2.00000
    107     -13.0933      2.00000
    108     -13.0618      2.00000
    109     -13.0080      2.00000
    110     -12.9762      2.00000
    111     -12.9186      2.00000
    112     -12.7588      2.00000
    113     -12.7481      2.00000
    114     -12.5394      2.00000
    115     -12.5094      2.00000
    116     -12.3874      2.00000
    117     -12.3176      2.00000
    118     -12.3107      2.00000
    119     -11.8475      2.00000
    120     -11.8416      2.00000
    121     -11.6854      2.00000
    122     -11.6541      2.00000
    123     -11.5135      2.00000
    124     -11.2512      2.00000
    125     -11.2423      2.00000
    126     -11.1714      2.00000
    127     -11.1357      2.00000
    128     -11.1151      2.00000
    129     -11.0793      2.00000
    130     -11.0687      2.00000
    131     -11.0196      2.00000
    132     -11.0067      2.00000
    133     -10.9858      2.00000
    134     -10.7845      2.00000
    135     -10.7046      2.00000
    136     -10.6788      2.00000
    137     -10.6521      2.00000
    138     -10.6285      2.00000
    139     -10.4894      2.00000
    140     -10.4722      2.00000
    141     -10.4600      2.00000
    142     -10.3616      2.00000
    143     -10.3360      2.00000
    144     -10.2822      2.00000
    145     -10.2687      2.00000
    146      -9.9788      2.00000
    147      -9.9480      2.00000
    148      -9.7578      2.00000
    149      -9.6628      2.00000
    150      -9.6408      2.00000
    151      -9.4204      2.00000
    152      -9.3282      2.00000
    153      -9.3254      2.00000
    154      -9.2455      2.00000
    155      -9.1996      2.00000
    156      -9.1497      2.00000
    157      -9.1175      2.00000
    158      -9.0404      2.00000
    159      -8.9779      2.00000
    160      -8.9103      2.00000
    161      -8.8218      2.00000
    162      -8.7700      2.00000
    163      -8.7438      2.00000
    164      -8.7367      2.00000
    165      -8.6613      2.00000
    166      -8.6490      2.00000
    167      -8.6185      2.00000
    168      -8.5951      2.00000
    169      -8.5393      2.00000
    170      -8.5384      2.00000
    171      -8.5250      2.00000
    172      -8.5100      2.00000
    173      -8.4467      2.00000
    174      -8.4062      2.00000
    175      -8.3874      2.00000
    176      -8.3441      2.00000
    177      -8.2486      2.00000
    178      -8.1725      2.00000
    179      -8.1688      2.00000
    180      -8.1286      2.00000
    181      -8.1183      2.00000
    182      -8.0411      2.00000
    183      -8.0352      2.00000
    184      -7.9436      2.00000
    185      -7.9410      2.00000
    186      -7.8514      2.00000
    187      -7.8393      2.00000
    188      -7.8220      2.00000
    189      -7.7576      2.00000
    190      -7.7503      2.00000
    191      -7.6866      2.00000
    192      -7.6180      2.00000
    193      -7.5978      2.00000
    194      -7.5274      2.00000
    195      -7.4491      2.00000
    196      -7.4478      2.00000
    197      -7.4187      2.00000
    198      -7.4073      2.00000
    199      -7.3503      2.00000
    200      -7.2599      2.00000
    201      -7.1892      2.00000
    202      -7.1037      2.00000
    203      -6.9685      2.00000
    204      -6.8845      2.00000
    205      -6.7684      2.00000
    206      -6.5806      2.00000
    207      -6.5803      2.00000
    208      -6.5376      2.00000
    209      -6.5199      2.00000
    210      -6.4453      2.00000
    211      -6.4355      2.00000
    212      -6.4290      2.00000
    213      -6.3362      2.00000
    214      -6.2073      2.00000
    215      -6.1072      2.00000
    216      -6.0535      2.00000
    217      -6.0125      2.00000
    218      -5.6418      2.00000
    219      -5.6279      2.00000
    220      -5.6123      2.00000
    221      -5.5490      2.00000
    222      -5.5086      2.00000
    223      -5.4945      2.00000
    224      -5.4861      2.00000
    225      -5.4697      2.00000
    226      -5.4205      2.00000
    227      -5.3575      2.00000
    228      -5.3561      2.00000
    229      -5.3464      2.00000
    230      -5.2896      2.00000
    231      -5.2412      2.00000
    232      -5.1654      2.00000
    233      -5.0382      2.00000
    234      -4.9921      2.00000
    235      -4.9794      2.00000
    236      -4.9296      2.00000
    237      -4.8874      2.00000
    238      -4.8763      2.00000
    239      -4.8440      2.00000
    240      -4.7610      2.00000
    241      -4.6957      2.00000
    242      -4.6790      2.00000
    243      -4.6357      2.00000
    244      -4.6206      2.00000
    245      -4.6181      2.00000
    246      -4.5538      2.00000
    247      -4.5474      2.00000
    248      -4.4863      2.00000
    249      -4.4676      2.00000
    250      -4.4103      2.00000
    251      -4.3904      2.00000
    252      -4.3522      2.00000
    253      -4.3400      2.00000
    254      -4.2885      2.00000
    255      -4.2664      2.00000
    256      -4.2433      2.00000
    257      -4.1856      2.00000
    258      -4.1810      2.00000
    259      -4.0812      2.00000
    260      -3.8339      2.00000
    261      -3.6712      2.00000
    262      -3.4884      2.00000
    263      -3.4719      2.00000
    264      -3.4683      2.00000
    265      -3.3852      2.00000
    266      -3.1703      2.00000
    267      -3.1126      2.00000
    268      -3.0364      2.00000
    269      -2.8167      2.00000
    270      -2.7901      2.00000
    271      -2.7411      2.00000
    272      -2.6654      2.00000
    273      -2.6412      2.00000
    274      -2.6076      2.00000
    275      -2.5740      1.99994
    276      -2.5571      1.99962
    277      -2.5467      1.99888
    278      -2.5308      1.99501
    279      -2.4724      1.75286
    280      -2.4158      0.65771
    281      -2.3991      0.35930
    282      -2.3530      0.02644
    283      -2.0448      0.00000
    284      -1.1512      0.00000
    285      -1.0042      0.00000
    286      -0.8816      0.00000
    287      -0.7982      0.00000
    288      -0.4109      0.00000
    289      -0.3636      0.00000
    290      -0.2736      0.00000
    291      -0.2656      0.00000
    292       0.0787      0.00000
    293       0.1667      0.00000
    294       0.6853      0.00000
    295       0.6878      0.00000
    296       0.7693      0.00000
    297       0.8379      0.00000
    298       1.1671      0.00000
    299       1.2205      0.00000
    300       1.3900      0.00000
    301       1.6076      0.00000
    302       1.6515      0.00000
    303       1.7482      0.00000
    304       1.8607      0.00000
    305       1.8664      0.00000
    306       1.9214      0.00000
    307       1.9339      0.00000
    308       1.9939      0.00000
    309       2.1855      0.00000
    310       2.2723      0.00000
    311       2.3106      0.00000
    312       2.3392      0.00000
    313       2.5000      0.00000
    314       2.5355      0.00000
    315       2.5805      0.00000
    316       2.6131      0.00000
    317       2.6508      0.00000
    318       2.6570      0.00000
    319       2.6948      0.00000
    320       2.8256      0.00000
    321       2.8356      0.00000
    322       2.8774      0.00000
    323       2.8926      0.00000
    324       2.9092      0.00000
    325       3.0018      0.00000
    326       3.0181      0.00000
    327       3.0343      0.00000
    328       3.0880      0.00000
    329       3.1323      0.00000
    330       3.1932      0.00000
    331       3.2137      0.00000
    332       3.2744      0.00000
    333       3.2762      0.00000
    334       3.3433      0.00000
    335       3.3494      0.00000
    336       3.4166      0.00000
    337       3.4608      0.00000
    338       3.4624      0.00000
    339       3.5144      0.00000
    340       3.5345      0.00000
    341       3.5440      0.00000
    342       3.5787      0.00000
    343       3.6747      0.00000
    344       3.6922      0.00000
    345       3.7625      0.00000
    346       3.7825      0.00000
    347       3.8169      0.00000
    348       3.8496      0.00000
    349       3.9051      0.00000
    350       3.9109      0.00000
    351       3.9335      0.00000
    352       3.9642      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9435      2.00000
      2     -31.7624      2.00000
      3     -31.5548      2.00000
      4     -31.5547      2.00000
      5     -30.4517      2.00000
      6     -30.3139      2.00000
      7     -30.3138      2.00000
      8     -30.2740      2.00000
      9     -29.3187      2.00000
     10     -29.3128      2.00000
     11     -29.1244      2.00000
     12     -29.1194      2.00000
     13     -26.2827      2.00000
     14     -26.2597      2.00000
     15     -26.2464      2.00000
     16     -26.2446      2.00000
     17     -26.2050      2.00000
     18     -26.1991      2.00000
     19     -26.0073      2.00000
     20     -25.9742      2.00000
     21     -25.2964      2.00000
     22     -25.2936      2.00000
     23     -25.1697      2.00000
     24     -25.1419      2.00000
     25     -25.1369      2.00000
     26     -25.1336      2.00000
     27     -25.0141      2.00000
     28     -25.0034      2.00000
     29     -24.9980      2.00000
     30     -24.9642      2.00000
     31     -24.9626      2.00000
     32     -24.9277      2.00000
     33     -24.9174      2.00000
     34     -24.9049      2.00000
     35     -24.8067      2.00000
     36     -24.8050      2.00000
     37     -24.7655      2.00000
     38     -24.7495      2.00000
     39     -24.6390      2.00000
     40     -24.6292      2.00000
     41     -23.7150      2.00000
     42     -23.7114      2.00000
     43     -23.4496      2.00000
     44     -22.8881      2.00000
     45     -22.8847      2.00000
     46     -22.8619      2.00000
     47     -22.8587      2.00000
     48     -22.5108      2.00000
     49     -22.5072      2.00000
     50     -21.8968      2.00000
     51     -21.0870      2.00000
     52     -21.0561      2.00000
     53     -20.9334      2.00000
     54     -20.9318      2.00000
     55     -20.8497      2.00000
     56     -20.8307      2.00000
     57     -20.7959      2.00000
     58     -20.7842      2.00000
     59     -20.6452      2.00000
     60     -20.6450      2.00000
     61     -20.5681      2.00000
     62     -20.5665      2.00000
     63     -17.3619      2.00000
     64     -17.1336      2.00000
     65     -17.1297      2.00000
     66     -17.0233      2.00000
     67     -16.4750      2.00000
     68     -15.7200      2.00000
     69     -15.6421      2.00000
     70     -15.6061      2.00000
     71     -15.4962      2.00000
     72     -15.3946      2.00000
     73     -15.3088      2.00000
     74     -15.2148      2.00000
     75     -15.1712      2.00000
     76     -15.1603      2.00000
     77     -15.1309      2.00000
     78     -15.1104      2.00000
     79     -15.0734      2.00000
     80     -15.0416      2.00000
     81     -15.0304      2.00000
     82     -15.0040      2.00000
     83     -14.9072      2.00000
     84     -14.8835      2.00000
     85     -14.8701      2.00000
     86     -14.7413      2.00000
     87     -14.2455      2.00000
     88     -14.2131      2.00000
     89     -14.1417      2.00000
     90     -14.1019      2.00000
     91     -14.0908      2.00000
     92     -14.0673      2.00000
     93     -13.9778      2.00000
     94     -13.9494      2.00000
     95     -13.9377      2.00000
     96     -13.8613      2.00000
     97     -13.8546      2.00000
     98     -13.8394      2.00000
     99     -13.8379      2.00000
    100     -13.8099      2.00000
    101     -13.7997      2.00000
    102     -13.7965      2.00000
    103     -13.7733      2.00000
    104     -13.7550      2.00000
    105     -13.5395      2.00000
    106     -13.4868      2.00000
    107     -13.0990      2.00000
    108     -13.0032      2.00000
    109     -12.9749      2.00000
    110     -12.9608      2.00000
    111     -12.9012      2.00000
    112     -12.8004      2.00000
    113     -12.6888      2.00000
    114     -12.5618      2.00000
    115     -12.5339      2.00000
    116     -12.3960      2.00000
    117     -12.3567      2.00000
    118     -12.2932      2.00000
    119     -11.8252      2.00000
    120     -11.8246      2.00000
    121     -11.7084      2.00000
    122     -11.6820      2.00000
    123     -11.5141      2.00000
    124     -11.2459      2.00000
    125     -11.2383      2.00000
    126     -11.1500      2.00000
    127     -11.1249      2.00000
    128     -11.1147      2.00000
    129     -11.1025      2.00000
    130     -11.0893      2.00000
    131     -11.0237      2.00000
    132     -11.0089      2.00000
    133     -10.9811      2.00000
    134     -10.7808      2.00000
    135     -10.7067      2.00000
    136     -10.6773      2.00000
    137     -10.6372      2.00000
    138     -10.6126      2.00000
    139     -10.4641      2.00000
    140     -10.4488      2.00000
    141     -10.4332      2.00000
    142     -10.3657      2.00000
    143     -10.3542      2.00000
    144     -10.3436      2.00000
    145     -10.3185      2.00000
    146      -9.9704      2.00000
    147      -9.9379      2.00000
    148      -9.7579      2.00000
    149      -9.5664      2.00000
    150      -9.5318      2.00000
    151      -9.4943      2.00000
    152      -9.4496      2.00000
    153      -9.3441      2.00000
    154      -9.2739      2.00000
    155      -9.1881      2.00000
    156      -9.1152      2.00000
    157      -9.1002      2.00000
    158      -9.0099      2.00000
    159      -8.9733      2.00000
    160      -8.9112      2.00000
    161      -8.7985      2.00000
    162      -8.7771      2.00000
    163      -8.7310      2.00000
    164      -8.7306      2.00000
    165      -8.6803      2.00000
    166      -8.6534      2.00000
    167      -8.6398      2.00000
    168      -8.6261      2.00000
    169      -8.6123      2.00000
    170      -8.6051      2.00000
    171      -8.4726      2.00000
    172      -8.4601      2.00000
    173      -8.4348      2.00000
    174      -8.4105      2.00000
    175      -8.3688      2.00000
    176      -8.3407      2.00000
    177      -8.2231      2.00000
    178      -8.1930      2.00000
    179      -8.1918      2.00000
    180      -8.1733      2.00000
    181      -8.1460      2.00000
    182      -8.0125      2.00000
    183      -7.9827      2.00000
    184      -7.9543      2.00000
    185      -7.9419      2.00000
    186      -7.8738      2.00000
    187      -7.8513      2.00000
    188      -7.8183      2.00000
    189      -7.7340      2.00000
    190      -7.7134      2.00000
    191      -7.6262      2.00000
    192      -7.6199      2.00000
    193      -7.5811      2.00000
    194      -7.5412      2.00000
    195      -7.5262      2.00000
    196      -7.4641      2.00000
    197      -7.4247      2.00000
    198      -7.3730      2.00000
    199      -7.3497      2.00000
    200      -7.2567      2.00000
    201      -7.1910      2.00000
    202      -7.0967      2.00000
    203      -6.9628      2.00000
    204      -6.8913      2.00000
    205      -6.7786      2.00000
    206      -6.5779      2.00000
    207      -6.5615      2.00000
    208      -6.5500      2.00000
    209      -6.5124      2.00000
    210      -6.5038      2.00000
    211      -6.4303      2.00000
    212      -6.4130      2.00000
    213      -6.3319      2.00000
    214      -6.1416      2.00000
    215      -6.1093      2.00000
    216      -6.0319      2.00000
    217      -6.0087      2.00000
    218      -5.6481      2.00000
    219      -5.6355      2.00000
    220      -5.5866      2.00000
    221      -5.5731      2.00000
    222      -5.5154      2.00000
    223      -5.5089      2.00000
    224      -5.4838      2.00000
    225      -5.4615      2.00000
    226      -5.4286      2.00000
    227      -5.3639      2.00000
    228      -5.3389      2.00000
    229      -5.3303      2.00000
    230      -5.2924      2.00000
    231      -5.2453      2.00000
    232      -5.2085      2.00000
    233      -5.0432      2.00000
    234      -4.9653      2.00000
    235      -4.9412      2.00000
    236      -4.9305      2.00000
    237      -4.9114      2.00000
    238      -4.8780      2.00000
    239      -4.8170      2.00000
    240      -4.7582      2.00000
    241      -4.7005      2.00000
    242      -4.6829      2.00000
    243      -4.6356      2.00000
    244      -4.6245      2.00000
    245      -4.5973      2.00000
    246      -4.5431      2.00000
    247      -4.5343      2.00000
    248      -4.5219      2.00000
    249      -4.4599      2.00000
    250      -4.4126      2.00000
    251      -4.3776      2.00000
    252      -4.3684      2.00000
    253      -4.3254      2.00000
    254      -4.3241      2.00000
    255      -4.2834      2.00000
    256      -4.2650      2.00000
    257      -4.2280      2.00000
    258      -4.1746      2.00000
    259      -4.0979      2.00000
    260      -3.8343      2.00000
    261      -3.6816      2.00000
    262      -3.4879      2.00000
    263      -3.4759      2.00000
    264      -3.4614      2.00000
    265      -3.3858      2.00000
    266      -3.1664      2.00000
    267      -3.1114      2.00000
    268      -3.0812      2.00000
    269      -2.7893      2.00000
    270      -2.7383      2.00000
    271      -2.6673      2.00000
    272      -2.6428      2.00000
    273      -2.5869      1.99999
    274      -2.5618      1.99977
    275      -2.5574      1.99963
    276      -2.5060      1.96494
    277      -2.5006      1.94919
    278      -2.4954      1.92945
    279      -2.4876      1.88735
    280      -2.4781      1.81245
    281      -2.4274      0.90754
    282      -2.4207      0.75992
    283      -1.7152      0.00000
    284      -1.6852      0.00000
    285      -1.6092      0.00000
    286      -1.5673      0.00000
    287      -0.4440      0.00000
    288      -0.3969      0.00000
    289      -0.0840      0.00000
    290       0.0745      0.00000
    291       0.3338      0.00000
    292       0.4860      0.00000
    293       0.5408      0.00000
    294       0.6589      0.00000
    295       0.7734      0.00000
    296       0.9635      0.00000
    297       0.9704      0.00000
    298       1.1107      0.00000
    299       1.1352      0.00000
    300       1.2230      0.00000
    301       1.3364      0.00000
    302       1.4924      0.00000
    303       1.5512      0.00000
    304       1.7876      0.00000
    305       1.8568      0.00000
    306       1.8640      0.00000
    307       1.9803      0.00000
    308       2.0110      0.00000
    309       2.0608      0.00000
    310       2.0995      0.00000
    311       2.1437      0.00000
    312       2.2666      0.00000
    313       2.3283      0.00000
    314       2.4470      0.00000
    315       2.4595      0.00000
    316       2.5429      0.00000
    317       2.6379      0.00000
    318       2.6795      0.00000
    319       2.7095      0.00000
    320       2.7172      0.00000
    321       2.8259      0.00000
    322       2.8930      0.00000
    323       2.9277      0.00000
    324       3.0037      0.00000
    325       3.0576      0.00000
    326       3.0781      0.00000
    327       3.1157      0.00000
    328       3.1491      0.00000
    329       3.1702      0.00000
    330       3.2118      0.00000
    331       3.2254      0.00000
    332       3.2754      0.00000
    333       3.2846      0.00000
    334       3.3412      0.00000
    335       3.3671      0.00000
    336       3.3760      0.00000
    337       3.4563      0.00000
    338       3.4721      0.00000
    339       3.5286      0.00000
    340       3.5630      0.00000
    341       3.5762      0.00000
    342       3.6148      0.00000
    343       3.6467      0.00000
    344       3.6901      0.00000
    345       3.7217      0.00000
    346       3.7470      0.00000
    347       3.7998      0.00000
    348       3.8086      0.00000
    349       3.8454      0.00000
    350       3.8503      0.00000
    351       3.9324      0.00000
    352       3.9612      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.641  -0.374   0.000  -0.009  -0.000   0.000  -0.009  -0.000
 -0.374  -1.813   0.000  -0.010  -0.001   0.000  -0.010  -0.001
  0.000   0.000 -17.373  -0.000   0.000 -17.104  -0.000   0.000
 -0.009  -0.010  -0.000 -17.379  -0.002  -0.000 -17.111  -0.002
 -0.000  -0.001   0.000  -0.002 -17.380   0.000  -0.002 -17.111
  0.000   0.000 -17.104  -0.000   0.000 -16.833  -0.000   0.000
 -0.009  -0.010  -0.000 -17.111  -0.002  -0.000 -16.839  -0.002
 -0.000  -0.001   0.000  -0.002 -17.111   0.000  -0.002 -16.839
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.010   0.000  -0.000  -0.010   0.000  -0.000
 -0.002  -0.000  -0.000  -0.012   0.001  -0.000  -0.011   0.001
 -0.002  -0.000  -0.000  -0.000  -0.010  -0.000  -0.000  -0.010
 -0.003  -0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.152  -0.007   0.000   0.155   0.007   0.000   0.000   0.001   0.001   0.002
 -0.006   0.219   0.000   0.243   0.043   0.000  -0.160  -0.038   0.000   0.000  -0.004  -0.009  -0.007
  0.000   0.000   3.655   0.000   0.000  -1.611   0.000   0.000  -0.017   0.061   0.000   0.000   0.000
 -0.152   0.243   0.000   3.024  -0.295   0.000  -1.064   0.264   0.000   0.000   0.066  -0.031  -0.018
 -0.007   0.043   0.000  -0.295   3.009   0.000   0.264  -1.049   0.000   0.000  -0.029   0.018   0.043
  0.000   0.000  -1.611   0.000   0.000   1.579   0.000   0.000   0.015  -0.039   0.000   0.000   0.000
  0.155  -0.160   0.000  -1.064   0.264   0.000   1.114  -0.233   0.000   0.000  -0.041   0.028   0.016
  0.007  -0.038   0.000   0.264  -1.049   0.000  -0.233   1.098   0.000   0.000   0.025  -0.001  -0.036
  0.000   0.000  -0.017   0.000   0.000   0.015   0.000   0.000   0.008  -0.001   0.000   0.000   0.000
  0.000   0.000   0.061   0.000   0.000  -0.039   0.000   0.000  -0.001   0.007   0.000   0.000   0.000
  0.001  -0.004   0.000   0.066  -0.029   0.000  -0.041   0.025   0.000   0.000   0.007  -0.002   0.001
  0.001  -0.009   0.000  -0.031   0.018   0.000   0.028  -0.001   0.000   0.000  -0.002   0.003   0.000
  0.002  -0.007   0.000  -0.018   0.043   0.000   0.016  -0.036   0.000   0.000   0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1192985
  Edisp (eV):   -9.61168

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  113022.77733112199.27093************    -0.00000    -0.00000   251.68438
  Hartree122094.70569121716.86280************    -0.00000    -0.00000   197.00067
  E(xc)   -2503.72035 -2506.08962 -2501.61176     0.00000    -0.00000     0.88407
  Local  ************************228127.03904    -0.00000     0.00000  -438.85277
  n-local  -659.95435  -663.85789  -678.90226     0.00000     0.00000    -1.64860
  augment   151.40763   163.29110   155.55508    -0.00000     0.00000    -0.35055
  Kinetic 10179.19880 10340.67712 10196.91348    -0.00000    -0.00000    -8.45551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.50627   -11.69925    -8.21839     0.00000     0.00000     0.24499
  -------------------------------------------------------------------------------------
  Total      24.64910    15.17051     6.54491     0.00000     0.00000     0.50669
  in kB      10.71848     6.59678     2.84601     0.00000     0.00000     0.22033
  external pressure =        6.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.838E+02 0.210E-11 0.622E+03   -.840E+02 -.336E-13 -.627E+03   0.208E+00 0.000E+00 0.363E+01   -.456E-01 -.707E-12 0.764E-01
   -.549E+02 -.125E-11 0.822E+02   0.562E+02 0.585E-14 -.856E+02   -.120E+01 0.000E+00 0.306E+01   0.885E-02 0.906E-12 0.342E-01
   0.652E+02 -.539E+02 0.586E+01   -.654E+02 0.537E+02 -.970E+01   0.174E+00 0.131E+00 0.340E+01   -.416E-01 0.678E-01 0.254E-01
   0.652E+02 0.539E+02 0.586E+01   -.654E+02 -.537E+02 -.970E+01   0.174E+00 -.131E+00 0.340E+01   -.416E-01 -.678E-01 0.254E-01
   -.612E+02 0.453E-12 0.845E+02   0.615E+02 -.493E-13 -.883E+02   -.281E+00 0.000E+00 0.341E+01   0.171E-01 0.773E-12 0.662E-01
   0.857E+02 -.210E-11 0.630E+03   -.857E+02 0.124E-13 -.634E+03   -.267E-01 0.000E+00 0.388E+01   0.463E-01 0.902E-12 -.200E+00
   -.583E+02 -.811E+02 0.663E+03   0.586E+02 0.808E+02 -.667E+03   -.255E+00 0.445E+00 0.371E+01   0.114E+00 -.112E+00 -.290E-01
   -.583E+02 0.811E+02 0.663E+03   0.586E+02 -.808E+02 -.667E+03   -.255E+00 -.445E+00 0.371E+01   0.114E+00 0.112E+00 -.290E-01
   0.150E+01 -.367E+01 0.749E+02   -.119E+01 0.291E+01 -.777E+02   -.320E+00 0.631E+00 0.296E+01   0.840E-03 0.139E-01 0.214E-01
   0.150E+01 0.367E+01 0.749E+02   -.119E+01 -.291E+01 -.777E+02   -.320E+00 -.631E+00 0.296E+01   0.840E-03 -.139E-01 0.214E-01
   -.103E+02 -.664E+01 -.306E+03   0.996E+01 0.627E+01 0.302E+03   0.299E+00 0.435E+00 0.414E+01   -.514E-02 0.292E-01 0.170E-01
   -.103E+02 0.664E+01 -.306E+03   0.996E+01 -.627E+01 0.302E+03   0.299E+00 -.435E+00 0.414E+01   -.514E-02 -.292E-01 0.170E-01
   0.115E+02 -.127E-12 -.311E+03   -.121E+02 0.644E-14 0.309E+03   0.555E+00 0.000E+00 0.255E+01   -.193E-01 -.686E-13 0.486E-01
   0.164E+02 -.127E-12 -.310E+03   -.170E+02 -.241E-14 0.308E+03   0.556E+00 0.000E+00 0.269E+01   0.127E-01 0.223E-12 0.112E-01
   -.467E+01 0.941E+01 -.307E+03   0.394E+01 -.864E+01 0.303E+03   0.600E+00 -.772E+00 0.422E+01   0.536E-02 0.340E-01 0.241E-01
   -.467E+01 -.941E+01 -.307E+03   0.394E+01 0.864E+01 0.303E+03   0.600E+00 0.772E+00 0.422E+01   0.536E-02 -.340E-01 0.241E-01
   -.537E+01 -.214E+01 -.454E+03   0.496E+01 0.986E+00 0.449E+03   0.468E+00 0.152E+01 0.298E+01   -.219E-01 0.735E-01 0.130E+00
   -.537E+01 0.214E+01 -.454E+03   0.496E+01 -.986E+00 0.449E+03   0.468E+00 -.152E+01 0.298E+01   -.219E-01 -.735E-01 0.130E+00
   -.158E+01 0.256E+01 -.446E+03   0.193E+01 -.152E+01 0.440E+03   -.333E+00 -.909E+00 0.692E+01   0.162E-01 0.450E-01 0.225E-01
   -.158E+01 -.256E+01 -.446E+03   0.193E+01 0.152E+01 0.440E+03   -.333E+00 0.909E+00 0.692E+01   0.162E-01 -.450E-01 0.225E-01
   0.145E+02 0.559E+01 0.806E+03   -.147E+02 -.530E+01 -.811E+03   0.541E+00 -.571E+00 0.573E+01   0.202E-01 -.223E-01 0.321E-01
   0.145E+02 -.559E+01 0.806E+03   -.147E+02 0.530E+01 -.811E+03   0.541E+00 0.571E+00 0.573E+01   0.202E-01 0.223E-01 0.321E-01
   -.469E+01 0.216E+01 0.783E+03   0.480E+01 -.220E+01 -.786E+03   0.263E+00 0.565E+00 0.278E+01   -.355E+00 -.184E+00 -.544E-01
   -.469E+01 -.216E+01 0.783E+03   0.480E+01 0.220E+01 -.786E+03   0.263E+00 -.565E+00 0.278E+01   -.355E+00 0.184E+00 -.544E-01
   0.611E+02 0.638E-12 0.875E+01   -.614E+02 -.558E-14 -.950E+01   0.428E+00 0.000E+00 0.834E+00   0.155E-01 0.170E-12 0.756E-01
   -.681E+02 -.162E-11 -.354E+03   0.686E+02 -.680E-14 0.353E+03   -.595E+00 0.000E+00 0.836E+00   -.122E-01 0.727E-12 0.790E-01
   -.249E+02 -.813E+02 -.145E+03   0.253E+02 0.816E+02 0.144E+03   -.424E+00 -.411E+00 0.105E+01   0.239E-01 0.383E-01 0.661E-01
   -.249E+02 0.813E+02 -.145E+03   0.253E+02 -.816E+02 0.144E+03   -.424E+00 0.411E+00 0.105E+01   0.239E-01 -.383E-01 0.661E-01
   -.457E+02 -.906E-12 0.483E+03   0.459E+02 0.284E-13 -.485E+03   -.253E-01 0.000E+00 0.167E+01   -.677E-01 0.163E-11 0.340E-01
   0.550E+02 0.166E-11 0.840E+03   -.554E+02 0.124E-13 -.842E+03   0.326E+00 0.000E+00 0.180E+01   0.861E-01 0.685E-12 -.280E-01
   0.215E+02 -.806E+02 0.638E+03   -.218E+02 0.808E+02 -.640E+03   0.178E+00 -.659E-01 0.161E+01   -.505E-01 -.361E-01 0.283E-01
   0.215E+02 0.806E+02 0.638E+03   -.218E+02 -.808E+02 -.640E+03   0.178E+00 0.659E-01 0.161E+01   -.505E-01 0.361E-01 0.283E-01
   -.862E+02 -.209E+03 -.677E+03   0.996E+02 0.244E+03 0.688E+03   -.134E+02 -.354E+02 -.112E+02   0.263E-01 0.866E-01 0.483E-01
   -.862E+02 0.209E+03 -.677E+03   0.996E+02 -.244E+03 0.688E+03   -.134E+02 0.354E+02 -.112E+02   0.263E-01 -.866E-01 0.483E-01
   -.101E+03 0.213E+03 -.672E+03   0.118E+03 -.250E+03 0.683E+03   -.161E+02 0.357E+02 -.108E+02   -.360E-01 0.782E-01 0.626E-01
   -.101E+03 -.213E+03 -.672E+03   0.118E+03 0.250E+03 0.683E+03   -.161E+02 -.357E+02 -.108E+02   -.360E-01 -.782E-01 0.626E-01
   0.223E+03 0.143E+02 -.639E+03   -.263E+03 -.130E+02 0.647E+03   0.396E+02 -.997E+00 -.754E+01   0.447E-02 0.107E+00 0.122E+00
   0.223E+03 -.143E+02 -.639E+03   -.263E+03 0.130E+02 0.647E+03   0.396E+02 0.997E+00 -.754E+01   0.447E-02 -.107E+00 0.122E+00
   -.838E+02 -.189E+03 -.652E+03   0.101E+03 0.221E+03 0.662E+03   -.164E+02 -.319E+02 -.103E+02   -.530E-01 0.760E-01 0.176E+00
   -.838E+02 0.189E+03 -.652E+03   0.101E+03 -.221E+03 0.662E+03   -.164E+02 0.319E+02 -.103E+02   -.530E-01 -.760E-01 0.176E+00
   -.801E+02 0.179E+03 -.670E+03   0.967E+02 -.210E+03 0.683E+03   -.163E+02 0.305E+02 -.129E+02   0.334E-01 0.194E-01 0.206E-01
   -.801E+02 -.179E+03 -.670E+03   0.967E+02 0.210E+03 0.683E+03   -.163E+02 -.305E+02 -.129E+02   0.334E-01 -.194E-01 0.206E-01
   0.212E+03 -.113E+02 -.624E+03   -.250E+03 0.961E+01 0.631E+03   0.374E+02 0.118E+01 -.718E+01   0.644E-03 0.434E-01 0.111E-01
   0.212E+03 0.113E+02 -.624E+03   -.250E+03 -.961E+01 0.631E+03   0.374E+02 -.118E+01 -.718E+01   0.644E-03 -.434E-01 0.111E-01
   -.189E+02 -.433E+02 0.923E+02   0.195E+02 0.475E+02 -.141E+03   -.511E+00 -.419E+01 0.491E+02   -.112E-01 0.407E-01 0.811E-01
   -.189E+02 0.433E+02 0.923E+02   0.195E+02 -.475E+02 -.141E+03   -.511E+00 0.419E+01 0.491E+02   -.112E-01 -.407E-01 0.811E-01
   -.208E+02 0.142E+02 0.133E+03   0.243E+02 -.152E+02 -.188E+03   -.322E+01 0.862E+00 0.543E+02   0.626E-02 0.348E-01 0.400E-01
   -.208E+02 -.142E+02 0.133E+03   0.243E+02 0.152E+02 -.188E+03   -.322E+01 -.862E+00 0.543E+02   0.626E-02 -.348E-01 0.400E-01
   0.653E+02 0.329E-12 -.677E+03   -.384E+02 -.621E-14 0.689E+03   -.272E+02 0.000E+00 -.120E+02   -.185E-01 0.357E-12 -.348E-01
   -.265E+01 0.536E+02 0.846E+01   0.666E+01 -.200E+02 -.375E+01   -.355E+01 -.333E+02 -.442E+01   -.298E-01 0.274E-01 0.509E-01
   -.265E+01 -.536E+02 0.846E+01   0.666E+01 0.200E+02 -.375E+01   -.355E+01 0.333E+02 -.442E+01   -.298E-01 -.274E-01 0.509E-01
   -.111E+03 -.403E+02 -.789E+03   0.129E+03 0.352E+02 0.820E+03   -.178E+02 0.483E+01 -.311E+02   0.506E-02 0.990E-01 0.795E-01
   -.111E+03 0.403E+02 -.789E+03   0.129E+03 -.352E+02 0.820E+03   -.178E+02 -.483E+01 -.311E+02   0.506E-02 -.990E-01 0.795E-01
   -.724E+02 0.293E+02 -.799E+03   0.727E+02 -.209E+02 0.835E+03   -.328E+00 -.835E+01 -.360E+02   0.649E-02 0.267E-01 0.513E-01
   -.724E+02 -.293E+02 -.799E+03   0.727E+02 0.209E+02 0.835E+03   -.328E+00 0.835E+01 -.360E+02   0.649E-02 -.267E-01 0.513E-01
   0.219E+02 0.276E+02 -.789E+01   -.365E+02 -.510E+01 -.174E+02   0.144E+02 -.226E+02 0.250E+02   0.869E-02 0.365E-01 0.570E-01
   0.219E+02 -.276E+02 -.789E+01   -.365E+02 0.510E+01 -.174E+02   0.144E+02 0.226E+02 0.250E+02   0.869E-02 -.365E-01 0.570E-01
   -.202E+02 0.136E-11 0.696E+03   -.569E+01 0.133E-13 -.736E+03   0.252E+02 0.000E+00 0.411E+02   0.588E-01 -.595E-12 -.115E-01
   0.111E+03 -.216E+03 0.984E+03   -.136E+03 0.252E+03 -.101E+04   0.253E+02 -.362E+02 0.214E+02   -.471E-01 -.124E+00 -.476E-01
   0.111E+03 0.216E+03 0.984E+03   -.136E+03 -.252E+03 -.101E+04   0.253E+02 0.362E+02 0.214E+02   -.471E-01 0.124E+00 -.476E-01
   0.136E+03 0.237E+03 0.964E+03   -.164E+03 -.277E+03 -.981E+03   0.275E+02 0.391E+02 0.178E+02   -.276E-02 -.925E-01 -.631E-01
   0.136E+03 -.237E+03 0.964E+03   -.164E+03 0.277E+03 -.981E+03   0.275E+02 -.391E+02 0.178E+02   -.276E-02 0.925E-01 -.631E-01
   -.246E+03 0.123E+02 0.960E+03   0.293E+03 -.178E+02 -.976E+03   -.467E+02 0.557E+01 0.161E+02   0.169E+00 -.605E-01 -.629E-01
   -.246E+03 -.123E+02 0.960E+03   0.293E+03 0.178E+02 -.976E+03   -.467E+02 -.557E+01 0.161E+02   0.169E+00 0.605E-01 -.629E-01
   0.128E+03 -.231E+03 0.972E+03   -.146E+03 0.276E+03 -.993E+03   0.178E+02 -.442E+02 0.196E+02   -.344E-01 0.358E-01 -.629E-01
   0.128E+03 0.231E+03 0.972E+03   -.146E+03 -.276E+03 -.993E+03   0.178E+02 0.442E+02 0.196E+02   -.344E-01 -.358E-01 -.629E-01
   0.102E+03 0.223E+03 0.987E+03   -.118E+03 -.265E+03 -.101E+04   0.158E+02 0.411E+02 0.229E+02   -.794E-01 -.703E-01 -.156E-01
   0.102E+03 -.223E+03 0.987E+03   -.118E+03 0.265E+03 -.101E+04   0.158E+02 -.411E+02 0.229E+02   -.794E-01 0.703E-01 -.156E-01
   -.254E+03 -.481E+01 0.935E+03   0.299E+03 0.102E+02 -.952E+03   -.442E+02 -.522E+01 0.172E+02   -.192E+00 -.113E+00 -.412E-01
   -.254E+03 0.481E+01 0.935E+03   0.299E+03 -.102E+02 -.952E+03   -.442E+02 0.522E+01 0.172E+02   -.192E+00 0.113E+00 -.412E-01
   0.127E+02 -.559E+02 0.317E+03   -.104E+02 0.652E+02 -.286E+03   -.244E+01 -.912E+01 -.309E+02   0.126E-01 -.192E-01 0.821E-01
   0.127E+02 0.559E+02 0.317E+03   -.104E+02 -.652E+02 -.286E+03   -.244E+01 0.912E+01 -.309E+02   0.126E-01 0.192E-01 0.821E-01
   0.446E+02 0.252E+02 0.295E+03   -.484E+02 -.262E+02 -.256E+03   0.367E+01 0.982E+00 -.395E+02   -.874E-01 -.844E-01 -.533E-01
   0.446E+02 -.252E+02 0.295E+03   -.484E+02 0.262E+02 -.256E+03   0.367E+01 -.982E+00 -.395E+02   -.874E-01 0.844E-01 -.533E-01
   0.134E+02 0.103E-11 -.924E+03   -.458E+02 -.116E-14 0.906E+03   0.318E+02 0.000E+00 0.187E+02   0.735E-01 0.874E-12 0.420E-01
   0.425E+02 -.266E-11 -.718E+03   -.144E+02 0.161E-13 0.720E+03   -.281E+02 0.000E+00 -.254E+01   0.573E-01 -.652E-13 0.253E+00
   -.473E+01 -.118E-11 -.930E+03   -.301E+02 -.831E-15 0.918E+03   0.343E+02 0.000E+00 0.128E+02   -.984E-01 -.284E-12 0.846E-01
   -.105E+02 0.495E+02 0.393E+03   -.588E+01 -.217E+02 -.399E+03   0.163E+02 -.279E+02 0.499E+01   0.496E-01 -.647E-01 0.198E-01
   -.105E+02 -.495E+02 0.393E+03   -.588E+01 0.217E+02 -.399E+03   0.163E+02 0.279E+02 0.499E+01   0.496E-01 0.647E-01 0.198E-01
   0.577E+02 0.121E+01 -.881E+03   -.647E+02 -.145E+02 0.848E+03   0.716E+01 0.128E+02 0.333E+02   0.101E+00 0.187E+00 0.857E-01
   0.577E+02 -.121E+01 -.881E+03   -.647E+02 0.145E+02 0.848E+03   0.716E+01 -.128E+02 0.333E+02   0.101E+00 -.187E+00 0.857E-01
   0.224E+02 0.861E+01 -.875E+03   -.172E+02 0.698E+01 0.845E+03   -.503E+01 -.154E+02 0.307E+02   -.580E-01 0.552E-01 0.123E-01
   0.224E+02 -.861E+01 -.875E+03   -.172E+02 -.698E+01 0.845E+03   -.503E+01 0.154E+02 0.307E+02   -.580E-01 -.552E-01 0.123E-01
   -.374E+02 0.346E+02 0.436E+03   0.424E+02 -.132E+02 -.415E+03   -.510E+01 -.214E+02 -.217E+02   -.281E-01 -.531E-01 0.801E-01
   -.374E+02 -.346E+02 0.436E+03   0.424E+02 0.132E+02 -.415E+03   -.510E+01 0.214E+02 -.217E+02   -.281E-01 0.531E-01 0.801E-01
   0.569E+02 0.280E-11 -.220E+03   -.377E+02 0.153E-13 0.242E+03   -.195E+02 0.000E+00 -.217E+02   0.154E-01 0.651E-12 0.990E-01
   0.227E+02 0.730E-14 -.111E+02   -.234E+02 0.561E-15 0.409E+01   0.512E+00 0.000E+00 0.672E+01   -.173E-02 0.569E-13 -.108E-02
   0.846E+02 0.166E-12 -.145E+03   -.920E+02 0.290E-14 0.148E+03   0.758E+01 0.000E+00 -.319E+01   -.113E-01 0.365E-13 0.158E-02
   0.337E+02 0.270E+02 0.741E+02   -.374E+02 -.288E+02 -.784E+02   0.347E+01 0.164E+01 0.428E+01   -.594E-02 0.413E-02 0.869E-02
   0.337E+02 -.270E+02 0.741E+02   -.374E+02 0.288E+02 -.784E+02   0.347E+01 -.164E+01 0.428E+01   -.594E-02 -.413E-02 0.869E-02
   -.203E+02 0.709E+02 -.490E+02   0.223E+02 -.775E+02 0.529E+02   -.195E+01 0.663E+01 -.392E+01   -.275E-02 0.282E-02 0.100E-01
   -.203E+02 -.709E+02 -.490E+02   0.223E+02 0.775E+02 0.529E+02   -.195E+01 -.663E+01 -.392E+01   -.275E-02 -.282E-02 0.100E-01
   -.437E+02 -.146E+02 -.407E+02   0.472E+02 0.148E+02 0.350E+02   -.325E+01 -.756E-01 0.548E+01   0.168E-02 0.116E-01 0.137E-01
   -.437E+02 0.146E+02 -.407E+02   0.472E+02 -.148E+02 0.350E+02   -.325E+01 0.756E-01 0.548E+01   0.168E-02 -.116E-01 0.137E-01
   0.278E+02 -.389E+02 -.926E+02   -.341E+02 0.423E+02 0.906E+02   0.636E+01 -.346E+01 0.221E+01   -.403E-02 0.136E-01 0.180E-01
   0.278E+02 0.389E+02 -.926E+02   -.341E+02 -.423E+02 0.906E+02   0.636E+01 0.346E+01 0.221E+01   -.403E-02 -.136E-01 0.180E-01
   -.653E+02 0.177E+02 -.565E+02   0.716E+02 -.182E+02 0.515E+02   -.625E+01 0.417E+00 0.505E+01   -.177E-02 0.501E-02 0.900E-02
   -.653E+02 -.177E+02 -.565E+02   0.716E+02 0.182E+02 0.515E+02   -.625E+01 -.417E+00 0.505E+01   -.177E-02 -.501E-02 0.900E-02
   0.248E+02 0.434E+02 -.729E+02   -.302E+02 -.474E+02 0.694E+02   0.541E+01 0.401E+01 0.369E+01   0.362E-02 0.336E-02 0.887E-02
   0.248E+02 -.434E+02 -.729E+02   -.302E+02 0.474E+02 0.694E+02   0.541E+01 -.401E+01 0.369E+01   0.362E-02 -.336E-02 0.887E-02
   -.134E+00 0.780E+02 0.877E+01   0.904E+00 -.855E+02 -.989E+01   -.774E+00 0.752E+01 0.114E+01   0.162E-02 0.398E-02 0.963E-02
   -.134E+00 -.780E+02 0.877E+01   0.904E+00 0.855E+02 -.989E+01   -.774E+00 -.752E+01 0.114E+01   0.162E-02 -.398E-02 0.963E-02
   -.201E+02 -.115E+02 -.882E+02   0.236E+02 0.133E+02 0.955E+02   -.350E+01 -.179E+01 -.735E+01   0.407E-03 0.644E-02 0.807E-02
   -.201E+02 0.115E+02 -.882E+02   0.236E+02 -.133E+02 0.955E+02   -.350E+01 0.179E+01 -.735E+01   0.407E-03 -.644E-02 0.807E-02
   0.237E+02 -.128E-12 0.930E+01   -.268E+02 0.562E-16 -.214E+01   0.307E+01 0.000E+00 -.733E+01   0.704E-02 -.522E-13 0.376E-02
   -.811E+02 0.563E-12 0.109E+03   0.903E+02 0.638E-14 -.109E+03   -.854E+01 0.000E+00 -.305E+00   0.330E-02 -.101E-12 -.293E-02
   -.823E+01 0.602E-13 -.232E+03   0.876E+01 0.199E-14 0.240E+03   -.612E+00 0.000E+00 -.810E+01   0.701E-02 0.804E-13 0.662E-02
   -.821E+02 -.109E-12 -.117E+03   0.898E+02 -.636E-15 0.114E+03   -.755E+01 0.000E+00 0.354E+01   0.332E-02 0.141E-12 0.827E-02
   0.238E+02 0.968E-13 -.388E+02   -.260E+02 0.175E-14 0.323E+02   0.166E+01 0.000E+00 0.579E+01   0.511E-02 0.269E-13 0.339E-01
   -.236E+02 -.193E-12 -.231E+03   0.253E+02 -.205E-14 0.239E+03   -.188E+01 0.000E+00 -.778E+01   -.137E-01 -.869E-13 -.485E-02
   0.776E+02 -.166E-12 -.172E+03   -.840E+02 0.312E-14 0.176E+03   0.664E+01 0.000E+00 -.471E+01   0.214E-01 -.373E-13 0.275E-01
   -.812E+02 0.143E-12 -.999E+02   0.890E+02 0.344E-14 0.949E+02   -.717E+01 0.000E+00 0.482E+01   -.929E-02 -.330E-13 0.179E-01
   -.563E+02 0.258E+02 -.254E+01   0.622E+02 -.278E+02 0.761E+01   -.589E+01 0.192E+01 -.502E+01   0.871E-02 -.820E-02 0.884E-03
   -.563E+02 -.258E+02 -.254E+01   0.622E+02 0.278E+02 0.761E+01   -.589E+01 -.192E+01 -.502E+01   0.871E-02 0.820E-02 0.884E-03
   0.745E+01 0.565E+02 0.137E+03   -.819E+01 -.617E+02 -.142E+03   0.814E+00 0.529E+01 0.469E+01   0.108E-01 -.123E-01 -.292E-02
   0.745E+01 -.565E+02 0.137E+03   -.819E+01 0.617E+02 -.142E+03   0.814E+00 -.529E+01 0.469E+01   0.108E-01 0.123E-01 -.292E-02
   0.550E+02 -.571E+01 -.214E+03   -.599E+02 0.608E+01 0.220E+03   0.503E+01 -.445E+00 -.632E+01   0.160E-01 0.230E-01 -.208E-02
   0.550E+02 0.571E+01 -.214E+03   -.599E+02 -.608E+01 0.220E+03   0.503E+01 0.445E+00 -.632E+01   0.160E-01 -.230E-01 -.208E-02
   -.540E+02 -.436E+02 -.173E+03   0.596E+02 0.480E+02 0.174E+03   -.576E+01 -.437E+01 -.127E+01   0.785E-02 0.242E-01 0.783E-02
   -.540E+02 0.436E+02 -.173E+03   0.596E+02 -.480E+02 0.174E+03   -.576E+01 0.437E+01 -.127E+01   0.785E-02 -.242E-01 0.783E-02
   0.683E+02 0.968E+01 -.195E+03   -.749E+02 -.102E+02 0.199E+03   0.678E+01 0.592E+00 -.418E+01   -.106E-01 0.633E-02 0.715E-02
   0.683E+02 -.968E+01 -.195E+03   -.749E+02 0.102E+02 0.199E+03   0.678E+01 -.592E+00 -.418E+01   -.106E-01 -.633E-02 0.715E-02
   -.472E+02 0.492E+02 -.185E+03   0.521E+02 -.540E+02 0.188E+03   -.497E+01 0.470E+01 -.277E+01   -.437E-02 0.485E-02 0.772E-02
   -.472E+02 -.492E+02 -.185E+03   0.521E+02 0.540E+02 0.188E+03   -.497E+01 -.470E+01 -.277E+01   -.437E-02 -.485E-02 0.772E-02
   -.694E+01 0.829E+02 0.780E+02   0.657E+01 -.906E+02 -.778E+02   0.382E+00 0.770E+01 -.222E+00   -.489E-02 -.100E-01 0.762E-02
   -.694E+01 -.829E+02 0.780E+02   0.657E+01 0.906E+02 -.778E+02   0.382E+00 -.770E+01 -.222E+00   -.489E-02 0.100E-01 0.762E-02
   0.877E+01 -.108E+02 0.158E+03   -.112E+02 0.123E+02 -.165E+03   0.238E+01 -.169E+01 0.673E+01   -.124E-02 -.909E-02 0.210E-01
   0.877E+01 0.108E+02 0.158E+03   -.112E+02 -.123E+02 -.165E+03   0.238E+01 0.169E+01 0.673E+01   -.124E-02 0.909E-02 0.210E-01
   -.175E+02 -.221E-12 0.508E+02   0.204E+02 -.556E-15 -.566E+02   -.269E+01 0.000E+00 0.559E+01   -.333E-02 0.140E-12 0.691E-02
   0.816E+02 0.372E-12 -.308E+02   -.896E+02 0.666E-15 0.303E+02   0.805E+01 0.000E+00 0.556E+00   0.201E-02 0.879E-13 0.113E-01
 -----------------------------------------------------------------------------------------------
   -.415E+02 0.240E-10 -.321E+03   -.441E-12 0.576E-12 0.369E-12   0.424E+02 0.000E+00 0.317E+03   -.888E+00 -.459E-13 0.304E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35478      8.02780      2.88921        -0.018140      0.000000     -0.421093
      4.72465      8.02780      5.15496         0.045590      0.000000     -0.154607
      5.59179     12.97342      5.06285        -0.042546      0.000587     -0.354371
      5.59179      3.08218      5.06285        -0.042546     -0.000587     -0.354371
      0.04756      0.00000      5.08941         0.039446      0.000000     -0.172377
      3.70103      0.00000      2.83572         0.015061      0.000000     -0.240219
      2.80527      4.95961      2.92077        -0.020435      0.090591     -0.323957
      2.80527     11.09599      2.92077        -0.020435     -0.090591     -0.323957
      8.99635     11.98597      3.95697        -0.011917     -0.112852      0.265057
      8.99635      4.06963      3.95697        -0.011917      0.112852      0.265057
      1.25076     11.96149      8.79332        -0.026963      0.043357      0.267302
      1.25076      4.09411      8.79332        -0.026963     -0.043357      0.267302
      8.36575      0.00000      8.96243        -0.122270      0.000000      0.343002
      3.55704      8.02780      8.94948        -0.014395      0.000000      0.326609
      6.02128     12.12069      8.86240        -0.101586      0.041646      0.310159
      6.02128      3.93491      8.86240        -0.101586     -0.041646      0.310159
      8.46800     13.32125      7.24638         0.020602      0.443709     -1.887106
      8.46800      2.73435      7.24638         0.020602     -0.443709     -1.887106
      3.72860     10.76107      7.20872         0.028823      0.152103      0.205062
      3.72860      5.29453      7.20872         0.028823     -0.152103      0.205062
      9.51448      5.30995      1.11130         0.395695     -0.303131      0.753715
      9.51448     10.74565      1.11130         0.395695      0.303131      0.753715
      4.68025      2.74037      1.18631         0.021618      0.349396      0.396497
      4.68025     13.31523      1.18631         0.021618     -0.349396      0.396497
      1.47210      8.02780      5.21304         0.118135      0.000000      0.146775
      7.66978      8.02780      6.49796        -0.093336      0.000000      0.410890
      2.78296     14.25428      5.73258        -0.016097     -0.049301      0.166275
      2.78296      1.80132      5.73258        -0.016097      0.049301      0.166275
      6.89117      0.00000      3.54995         0.092272      0.000000      0.051337
      0.71744      0.00000      2.20326        -0.014305      0.000000      0.073510
      5.69392      6.20284      2.98070        -0.134729     -0.019313     -0.078841
      5.69392      9.85276      2.98070        -0.134729      0.019313     -0.078841
      4.48817     11.88563      7.81217         0.029858      0.343325     -0.026605
      4.48817      4.16997      7.81217         0.029858     -0.343325     -0.026605
      9.25409     12.21077      7.80133         0.229599     -0.805934      0.225487
      9.25409      3.84483      7.80133         0.229599      0.805934      0.225487
      7.09550     13.14512      7.72594        -0.729837      0.393704      0.028560
      7.09550      2.91048      7.72594        -0.729837     -0.393704      0.028560
      9.01082     14.59586      7.81712         0.374009      0.348202      0.165733
      9.01082      1.45974      7.81712         0.374009     -0.348202      0.165733
      4.24621      9.50199      7.84569         0.426345     -0.308018     -0.003857
      4.24621      6.55361      7.84569         0.426345      0.308018     -0.003857
      2.33175     10.94576      7.66003        -0.524312     -0.445064     -0.094661
      2.33175      5.10984      7.66003        -0.524312      0.445064     -0.094661
      8.50809     13.39266      5.78846         0.131139      0.006258      0.712562
      8.50809      2.66294      5.78846         0.131139     -0.006258      0.712562
      3.83342     10.72756      5.78686         0.190277     -0.124742     -0.685918
      3.83342      5.32804      5.78686         0.190277      0.124742     -0.685918
      1.73533      8.02780      8.18251        -0.310315      0.000000      0.107053
      7.47317     10.80474      4.94311         0.470977      0.319987      0.368633
      7.47317      5.25086      4.94311         0.470977     -0.319987      0.368633
      1.96703     13.84481      8.46744        -0.316419     -0.208101      0.324205
      1.96703      2.21079      8.46744        -0.316419      0.208101      0.324205
      6.83257     10.25345      8.60835         0.021371      0.137491     -0.221155
      6.83257      5.80215      8.60835         0.021371     -0.137491     -0.221155
      0.79794     11.02656      5.24562        -0.131338     -0.035423     -0.156500
      0.79794      5.02904      5.24562        -0.131338      0.035423     -0.156500
      2.88115      8.02780      2.31948        -0.648113      0.000000      0.337153
      3.88262      3.86465      0.63335         0.142579     -0.093133      0.114235
      3.88262     12.19095      0.63335         0.142579      0.093133      0.114235
      8.70390      4.16964      0.67380        -0.074262     -0.129997      0.065190
      8.70390     11.88596      0.67380        -0.074262      0.129997      0.065190
      1.32388      5.12686      0.73452         0.096303     -0.013886     -0.344430
      1.32388     10.92874      0.73452         0.096303      0.013886     -0.344430
      8.99771      6.58112      0.63887        -0.409406      0.699475     -0.550459
      8.99771      9.47448      0.63887        -0.409406     -0.699475     -0.550459
      4.19674      1.47366      0.60553        -0.123137     -0.225967     -0.073355
      4.19674     14.58194      0.60553        -0.123137      0.225967     -0.073355
      6.10911      2.92680      0.82805         0.183982      0.057961      0.195059
      6.10911     13.12880      0.82805         0.183982     -0.057961      0.195059
      9.49809      5.39935      2.66202        -0.109139      0.135377     -0.029626
      9.49809     10.65625      2.66202        -0.109139     -0.135377     -0.029626
      4.52424      2.70030      2.69885        -0.154380     -0.029590     -0.283963
      4.52424     13.35530      2.69885        -0.154380      0.029590     -0.283963
      5.43388      8.02780     10.05514        -0.445532      0.000000      0.472656
      6.47759      0.00000      8.36607         0.036454      0.000000      0.678825
      0.70270      0.00000      9.87607        -0.630603      0.000000      1.043583
      0.83061      2.70926      3.50712        -0.029369     -0.124332     -0.112727
      0.83061     13.34634      3.50712        -0.029369      0.124332     -0.112727
      5.30147     13.77129      9.89658         0.272109     -0.305733      0.237612
      5.30147      2.28431      9.89658         0.272109      0.305733      0.237612
      0.42124     10.31115      9.75428         0.168882      0.203320      0.313515
      0.42124      5.74445      9.75428         0.168882     -0.203320      0.313515
      7.54091      2.98703      3.14965        -0.092653     -0.111487     -0.424017
      7.54091     13.06857      3.14965        -0.092653      0.111487     -0.424017
      5.54218      0.00000      6.04186        -0.249579      0.000000      0.526921
      1.64530      8.02780      7.17136        -0.186102      0.000000     -0.320270
      0.83283      8.02780      8.55718         0.217765      0.000000     -0.167448
      6.84629     10.48211      4.18408        -0.211584     -0.082030     -0.051539
      6.84629      5.57349      4.18408        -0.211584      0.082030     -0.051539
      7.70940      9.97824      5.41911         0.053492      0.039803     -0.053434
      7.70940      6.07736      5.41911         0.053492     -0.039803     -0.053434
      2.46502     13.85566      7.57007         0.241301      0.095818     -0.237196
      2.46502      2.19994      7.57007         0.241301     -0.095818     -0.237196
      1.12576     14.29035      8.17213         0.062923     -0.010493      0.227555
      1.12576      1.76525      8.17213         0.062923      0.010493      0.227555
      7.59386     10.20952      7.98036        -0.005311     -0.070421      0.141568
      7.59386      5.84608      7.98036        -0.005311      0.070421      0.141568
      6.13063      9.73937      8.11985         0.027891      0.007954      0.220180
      6.13063      6.31623      8.11985         0.027891     -0.007954      0.220180
      0.90949     10.04758      5.12050        -0.013768      0.136081      0.003799
      0.90949      6.00802      5.12050        -0.013768     -0.136081      0.003799
      1.20487     11.22016      6.10766         0.004023     -0.008269     -0.106138
      1.20487      4.83544      6.10766         0.004023      0.008269     -0.106138
      2.54260      8.02780      3.23916        -0.026028      0.000000     -0.151099
      3.84496      8.02780      2.39707         0.658327      0.000000     -0.177040
      5.53349      8.02780     11.03230        -0.095982      0.000000     -0.386212
      6.32600      8.02780      9.66084         0.162973      0.000000     -0.087441
      6.16877      0.00000      7.38632        -0.474745      0.000000     -0.679703
      0.95872      0.00000     10.82857        -0.241949      0.000000     -0.605490
      5.67693      0.00000      8.92794         0.225490      0.000000     -0.280025
      1.51482      0.00000      9.35173         0.590618      0.000000     -0.206062
      1.55288      2.45582      4.12184         0.057485     -0.034400      0.052296
      1.55288     13.59978      4.12184         0.057485      0.034400      0.052296
      0.72744      1.93940      2.86198         0.062962      0.032535      0.107631
      0.72744     14.11620      2.86198         0.062962     -0.032535      0.107631
      4.70631     13.82826     10.67512         0.116782     -0.069607     -0.075278
      4.70631      2.22734     10.67512         0.116782      0.069607     -0.075278
      6.08174     14.36890     10.09221        -0.078314      0.074762      0.143564
      6.08174      1.68670     10.09221        -0.078314     -0.074762      0.143564
      9.19704     10.23369     10.28352         0.178523      0.078549     -0.064414
      9.19704      5.82191     10.28352         0.178523     -0.078549     -0.064414
      1.08240      9.67029     10.14722        -0.050419     -0.061847      0.013667
      1.08240      6.38531     10.14722        -0.050419      0.061847      0.013667
      7.49193      1.99764      3.17933         0.015300      0.093032     -0.049596
      7.49193     14.05796      3.17933         0.015300     -0.093032     -0.049596
      7.20773      3.20615      2.22297        -0.074795     -0.104362      0.102197
      7.20773     12.84945      2.22297        -0.074795      0.104362      0.102197
      5.96746      0.00000      5.11357         0.201028      0.000000     -0.172692
      4.56289      0.00000      5.95959         0.083963      0.000000      0.027120
 -----------------------------------------------------------------------------------
    total drift:                               -0.003298      0.000000      0.012049


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -658.5959575423 eV

  energy  without entropy=     -658.5212982056  energy(sigma->0) =     -658.55862787
 
 d Force = 0.9510938E-01[-0.282E-02, 0.193E+00]  d Energy = 0.9300675E-01 0.210E-02
 d Force =-0.6806189E+01[-0.648E+01,-0.714E+01]  d Ewald  =-0.6807249E+01 0.106E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1917987E+00  (-0.2533139E+01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.5936939 magnetization 

  free energy =  -0.649176711320E+03  energy without entropy=  -0.649102243873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4185449E+00  (-0.4474119E+00)
 number of electron     559.9999968 magnetization 
 augmentation part       34.4199856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1397
  0.1397

  free energy =  -0.649595256234E+03  energy without entropy=  -0.649547603193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3221397E+00  (-0.3924689E+00)
 number of electron     559.9999972 magnetization 
 augmentation part       34.7864429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3804
  0.6708  0.0901

  free energy =  -0.649273116554E+03  energy without entropy=  -0.649204523202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.7862131E-01  (-0.2524065E+00)
 number of electron     559.9999980 magnetization 
 augmentation part       34.3786057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3977
  0.9694  0.1248  0.0989

  free energy =  -0.649351737865E+03  energy without entropy=  -0.649302551250E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1178107E+00  (-0.1063300E+00)
 number of electron     559.9999971 magnetization 
 augmentation part       34.5989258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5548
  1.2041  0.8127  0.1012  0.1012

  free energy =  -0.649233927161E+03  energy without entropy=  -0.649156741100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3538309E-02  (-0.2444573E-01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.5584047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  1.7232  0.9153  0.3472  0.1001  0.1001

  free energy =  -0.649230388852E+03  energy without entropy=  -0.649159378183E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2557977E-02  (-0.3164814E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.5738820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7014
  2.1787  0.9529  0.5566  0.1003  0.1003  0.3195

  free energy =  -0.649227830875E+03  energy without entropy=  -0.649152192794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.2910999E-02  (-0.1727504E-02)
 number of electron     559.9999973 magnetization 
 augmentation part       34.6013308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  2.3197  0.9500  0.5656  0.5656  0.1003  0.1003  0.2942

  free energy =  -0.649224919875E+03  energy without entropy=  -0.649149028656E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.3170929E-03  (-0.3137752E-03)
 number of electron     559.9999973 magnetization 
 augmentation part       34.6013308 magnetization 

  free energy =  -0.649224602782E+03  energy without entropy=  -0.649148112650E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.6748       2 -38.9771       3 -38.7898       4 -38.7898       5 -39.1999
       6 -37.5255       7 -37.5492       8 -37.5492       9 -42.1544      10 -42.1544
      11 -45.4272      12 -45.4272      13 -45.1314      14 -45.1360      15 -45.4920
      16 -45.4920      17-100.6142      18-100.6142      19-100.4003      20-100.4003
      21 -96.4382      22 -96.4382      23 -96.4048      24 -96.4048      25 -97.6809
      26 -97.6283      27 -97.4361      28 -97.4361      29 -96.7525      30 -95.4930
      31 -95.7387      32 -95.7387      33 -80.1620      34 -80.1620      35 -80.4027
      36 -80.4027      37 -80.3593      38 -80.3593      39 -80.4539      40 -80.4539
      41 -80.2802      42 -80.2802      43 -80.2408      44 -80.2408      45 -79.7007
      46 -79.7007      47 -79.4813      48 -79.4813      49 -80.3905      50 -78.3025
      51 -78.3025      52 -80.4444      53 -80.4444      54 -81.3929      55 -81.3929
      56 -79.0100      57 -79.0100      58 -77.1048      59 -76.4737      60 -76.4737
      61 -76.4469      62 -76.4469      63 -76.4306      64 -76.4306      65 -76.4081
      66 -76.4081      67 -76.4488      68 -76.4488      69 -76.5253      70 -76.5253
      71 -76.3626      72 -76.3626      73 -76.1694      74 -76.1694      75 -81.6474
      76 -80.2724      77 -81.6618      78 -78.2602      79 -78.2602      80 -81.7968
      81 -81.7968      82 -81.7529      83 -81.7529      84 -77.9264      85 -77.9264
      86 -78.9819      87 -42.8924      88 -44.3208      89 -40.8061      90 -40.8061
      91 -42.2454      92 -42.2454      93 -42.8516      94 -42.8516      95 -44.0217
      96 -44.0217      97 -44.6739      98 -44.6739      99 -44.5034     100 -44.5034
     101 -42.3876     102 -42.3876     103 -43.0304     104 -43.0304     105 -41.2953
     106 -41.0323     107 -45.3335     108 -45.2722     109 -42.5359     110 -45.3634
     111 -44.3918     112 -45.3501     113 -42.0157     114 -42.0157     115 -41.0961
     116 -41.0961     117 -45.3833     118 -45.3833     119 -44.7559     120 -44.7559
     121 -45.3242     122 -45.3242     123 -44.6789     124 -44.6789     125 -41.4375
     126 -41.4375     127 -40.6310     128 -40.6310     129 -41.6747     130 -42.7018
 
 
 
 E-fermi :  -2.4318     XC(G=0):  -4.1943     alpha+bet : -3.1975

 Fermi energy:        -2.4318475883

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9277      2.00000
      2     -31.7174      2.00000
      3     -31.5247      2.00000
      4     -31.5246      2.00000
      5     -30.3986      2.00000
      6     -30.2841      2.00000
      7     -30.2840      2.00000
      8     -30.2651      2.00000
      9     -29.2526      2.00000
     10     -29.2467      2.00000
     11     -29.0285      2.00000
     12     -29.0232      2.00000
     13     -26.3017      2.00000
     14     -26.2758      2.00000
     15     -26.2635      2.00000
     16     -26.2537      2.00000
     17     -26.1933      2.00000
     18     -26.1859      2.00000
     19     -25.9519      2.00000
     20     -25.9277      2.00000
     21     -25.2049      2.00000
     22     -25.1992      2.00000
     23     -25.0891      2.00000
     24     -25.0858      2.00000
     25     -25.0746      2.00000
     26     -25.0476      2.00000
     27     -24.9683      2.00000
     28     -24.9668      2.00000
     29     -24.9443      2.00000
     30     -24.9349      2.00000
     31     -24.9214      2.00000
     32     -24.8812      2.00000
     33     -24.8463      2.00000
     34     -24.8345      2.00000
     35     -24.7521      2.00000
     36     -24.7487      2.00000
     37     -24.7320      2.00000
     38     -24.7166      2.00000
     39     -24.6905      2.00000
     40     -24.6800      2.00000
     41     -23.7138      2.00000
     42     -23.7102      2.00000
     43     -23.4525      2.00000
     44     -22.9092      2.00000
     45     -22.9060      2.00000
     46     -22.8525      2.00000
     47     -22.8494      2.00000
     48     -22.4981      2.00000
     49     -22.4944      2.00000
     50     -21.8826      2.00000
     51     -21.0429      2.00000
     52     -21.0116      2.00000
     53     -20.9299      2.00000
     54     -20.9289      2.00000
     55     -20.8553      2.00000
     56     -20.8371      2.00000
     57     -20.8051      2.00000
     58     -20.7930      2.00000
     59     -20.5854      2.00000
     60     -20.5835      2.00000
     61     -20.5525      2.00000
     62     -20.5513      2.00000
     63     -17.3434      2.00000
     64     -17.1379      2.00000
     65     -17.1157      2.00000
     66     -17.0271      2.00000
     67     -16.4954      2.00000
     68     -15.7039      2.00000
     69     -15.6482      2.00000
     70     -15.5900      2.00000
     71     -15.4848      2.00000
     72     -15.3821      2.00000
     73     -15.2639      2.00000
     74     -15.2209      2.00000
     75     -15.1411      2.00000
     76     -15.1380      2.00000
     77     -15.1138      2.00000
     78     -15.0673      2.00000
     79     -15.0389      2.00000
     80     -15.0206      2.00000
     81     -15.0027      2.00000
     82     -14.9737      2.00000
     83     -14.9142      2.00000
     84     -14.9088      2.00000
     85     -14.8091      2.00000
     86     -14.6390      2.00000
     87     -14.2303      2.00000
     88     -14.1825      2.00000
     89     -14.1288      2.00000
     90     -14.0739      2.00000
     91     -14.0717      2.00000
     92     -14.0199      2.00000
     93     -13.9294      2.00000
     94     -13.8994      2.00000
     95     -13.8828      2.00000
     96     -13.8316      2.00000
     97     -13.8264      2.00000
     98     -13.8129      2.00000
     99     -13.8100      2.00000
    100     -13.7996      2.00000
    101     -13.7739      2.00000
    102     -13.7683      2.00000
    103     -13.7609      2.00000
    104     -13.7448      2.00000
    105     -13.5030      2.00000
    106     -13.4370      2.00000
    107     -13.0474      2.00000
    108     -13.0163      2.00000
    109     -12.9693      2.00000
    110     -12.9366      2.00000
    111     -12.8374      2.00000
    112     -12.7101      2.00000
    113     -12.7067      2.00000
    114     -12.4847      2.00000
    115     -12.4559      2.00000
    116     -12.3433      2.00000
    117     -12.2508      2.00000
    118     -12.2430      2.00000
    119     -11.8137      2.00000
    120     -11.8027      2.00000
    121     -11.6572      2.00000
    122     -11.6253      2.00000
    123     -11.5240      2.00000
    124     -11.2142      2.00000
    125     -11.2023      2.00000
    126     -11.1983      2.00000
    127     -11.1600      2.00000
    128     -11.1396      2.00000
    129     -11.1180      2.00000
    130     -11.1063      2.00000
    131     -11.0431      2.00000
    132     -10.9820      2.00000
    133     -10.9570      2.00000
    134     -10.7756      2.00000
    135     -10.6797      2.00000
    136     -10.6734      2.00000
    137     -10.6383      2.00000
    138     -10.6244      2.00000
    139     -10.4779      2.00000
    140     -10.4643      2.00000
    141     -10.3982      2.00000
    142     -10.3341      2.00000
    143     -10.3107      2.00000
    144     -10.2666      2.00000
    145     -10.2429      2.00000
    146      -9.9681      2.00000
    147      -9.9354      2.00000
    148      -9.7928      2.00000
    149      -9.6071      2.00000
    150      -9.5879      2.00000
    151      -9.3587      2.00000
    152      -9.3128      2.00000
    153      -9.2747      2.00000
    154      -9.2305      2.00000
    155      -9.1503      2.00000
    156      -9.1007      2.00000
    157      -9.0761      2.00000
    158      -8.9951      2.00000
    159      -8.9570      2.00000
    160      -8.8993      2.00000
    161      -8.8010      2.00000
    162      -8.7480      2.00000
    163      -8.7336      2.00000
    164      -8.7242      2.00000
    165      -8.6428      2.00000
    166      -8.6399      2.00000
    167      -8.5872      2.00000
    168      -8.5664      2.00000
    169      -8.5175      2.00000
    170      -8.5100      2.00000
    171      -8.5031      2.00000
    172      -8.4947      2.00000
    173      -8.4412      2.00000
    174      -8.3734      2.00000
    175      -8.3690      2.00000
    176      -8.3145      2.00000
    177      -8.2028      2.00000
    178      -8.1619      2.00000
    179      -8.1538      2.00000
    180      -8.1195      2.00000
    181      -8.1004      2.00000
    182      -8.0323      2.00000
    183      -8.0217      2.00000
    184      -7.9414      2.00000
    185      -7.9333      2.00000
    186      -7.8432      2.00000
    187      -7.8302      2.00000
    188      -7.7815      2.00000
    189      -7.7530      2.00000
    190      -7.7439      2.00000
    191      -7.6863      2.00000
    192      -7.5925      2.00000
    193      -7.5840      2.00000
    194      -7.5210      2.00000
    195      -7.4430      2.00000
    196      -7.4356      2.00000
    197      -7.4088      2.00000
    198      -7.3994      2.00000
    199      -7.3421      2.00000
    200      -7.2222      2.00000
    201      -7.1303      2.00000
    202      -7.0611      2.00000
    203      -6.9163      2.00000
    204      -6.8634      2.00000
    205      -6.7357      2.00000
    206      -6.5978      2.00000
    207      -6.5933      2.00000
    208      -6.5815      2.00000
    209      -6.4801      2.00000
    210      -6.4720      2.00000
    211      -6.4101      2.00000
    212      -6.3996      2.00000
    213      -6.3022      2.00000
    214      -6.1836      2.00000
    215      -6.1041      2.00000
    216      -6.0473      2.00000
    217      -5.9926      2.00000
    218      -5.6264      2.00000
    219      -5.6232      2.00000
    220      -5.6065      2.00000
    221      -5.5434      2.00000
    222      -5.5047      2.00000
    223      -5.4907      2.00000
    224      -5.4701      2.00000
    225      -5.4541      2.00000
    226      -5.4089      2.00000
    227      -5.3485      2.00000
    228      -5.3419      2.00000
    229      -5.3353      2.00000
    230      -5.2788      2.00000
    231      -5.2347      2.00000
    232      -5.1559      2.00000
    233      -5.0266      2.00000
    234      -4.9758      2.00000
    235      -4.9692      2.00000
    236      -4.9142      2.00000
    237      -4.8738      2.00000
    238      -4.8558      2.00000
    239      -4.8351      2.00000
    240      -4.7558      2.00000
    241      -4.6927      2.00000
    242      -4.6740      2.00000
    243      -4.6323      2.00000
    244      -4.6198      2.00000
    245      -4.6193      2.00000
    246      -4.5608      2.00000
    247      -4.5281      2.00000
    248      -4.4803      2.00000
    249      -4.4687      2.00000
    250      -4.3927      2.00000
    251      -4.3720      2.00000
    252      -4.3376      2.00000
    253      -4.3137      2.00000
    254      -4.2759      2.00000
    255      -4.2443      2.00000
    256      -4.2415      2.00000
    257      -4.1861      2.00000
    258      -4.1834      2.00000
    259      -4.0768      2.00000
    260      -3.8241      2.00000
    261      -3.6628      2.00000
    262      -3.4887      2.00000
    263      -3.4840      2.00000
    264      -3.4599      2.00000
    265      -3.3751      2.00000
    266      -3.1891      2.00000
    267      -3.1085      2.00000
    268      -3.0612      2.00000
    269      -2.8088      2.00000
    270      -2.7551      2.00000
    271      -2.7114      2.00000
    272      -2.6427      2.00000
    273      -2.6178      2.00000
    274      -2.6095      2.00000
    275      -2.5722      1.99993
    276      -2.5522      1.99934
    277      -2.5452      1.99866
    278      -2.5275      1.99320
    279      -2.4748      1.77523
    280      -2.4175      0.68452
    281      -2.4012      0.38617
    282      -2.3529      0.02552
    283      -2.0200      0.00000
    284      -1.1396      0.00000
    285      -0.9829      0.00000
    286      -0.8796      0.00000
    287      -0.7659      0.00000
    288      -0.3980      0.00000
    289      -0.3539      0.00000
    290      -0.2693      0.00000
    291      -0.2500      0.00000
    292       0.0979      0.00000
    293       0.1753      0.00000
    294       0.6925      0.00000
    295       0.6938      0.00000
    296       0.7864      0.00000
    297       0.8487      0.00000
    298       1.1671      0.00000
    299       1.2228      0.00000
    300       1.3882      0.00000
    301       1.6056      0.00000
    302       1.6600      0.00000
    303       1.7557      0.00000
    304       1.8609      0.00000
    305       1.8662      0.00000
    306       1.9174      0.00000
    307       1.9328      0.00000
    308       1.9997      0.00000
    309       2.1833      0.00000
    310       2.2739      0.00000
    311       2.3147      0.00000
    312       2.3452      0.00000
    313       2.5048      0.00000
    314       2.5240      0.00000
    315       2.5786      0.00000
    316       2.5992      0.00000
    317       2.6590      0.00000
    318       2.6679      0.00000
    319       2.6831      0.00000
    320       2.8141      0.00000
    321       2.8285      0.00000
    322       2.8799      0.00000
    323       2.8935      0.00000
    324       2.9013      0.00000
    325       2.9818      0.00000
    326       2.9975      0.00000
    327       3.0292      0.00000
    328       3.1042      0.00000
    329       3.1434      0.00000
    330       3.1935      0.00000
    331       3.2162      0.00000
    332       3.2618      0.00000
    333       3.2763      0.00000
    334       3.3391      0.00000
    335       3.3500      0.00000
    336       3.4274      0.00000
    337       3.4383      0.00000
    338       3.4526      0.00000
    339       3.5161      0.00000
    340       3.5385      0.00000
    341       3.5500      0.00000
    342       3.5774      0.00000
    343       3.6636      0.00000
    344       3.6980      0.00000
    345       3.7606      0.00000
    346       3.7977      0.00000
    347       3.8125      0.00000
    348       3.8503      0.00000
    349       3.9024      0.00000
    350       3.9027      0.00000
    351       3.9301      0.00000
    352       3.9617      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9277      2.00000
      2     -31.7174      2.00000
      3     -31.5247      2.00000
      4     -31.5246      2.00000
      5     -30.3986      2.00000
      6     -30.2841      2.00000
      7     -30.2840      2.00000
      8     -30.2651      2.00000
      9     -29.2524      2.00000
     10     -29.2465      2.00000
     11     -29.0288      2.00000
     12     -29.0235      2.00000
     13     -26.3017      2.00000
     14     -26.2758      2.00000
     15     -26.2636      2.00000
     16     -26.2540      2.00000
     17     -26.1937      2.00000
     18     -26.1866      2.00000
     19     -25.9510      2.00000
     20     -25.9269      2.00000
     21     -25.2058      2.00000
     22     -25.1996      2.00000
     23     -25.0889      2.00000
     24     -25.0857      2.00000
     25     -25.0726      2.00000
     26     -25.0455      2.00000
     27     -24.9685      2.00000
     28     -24.9670      2.00000
     29     -24.9409      2.00000
     30     -24.9329      2.00000
     31     -24.9218      2.00000
     32     -24.8810      2.00000
     33     -24.8467      2.00000
     34     -24.8339      2.00000
     35     -24.7579      2.00000
     36     -24.7575      2.00000
     37     -24.7276      2.00000
     38     -24.7155      2.00000
     39     -24.6907      2.00000
     40     -24.6799      2.00000
     41     -23.7136      2.00000
     42     -23.7101      2.00000
     43     -23.4525      2.00000
     44     -22.9093      2.00000
     45     -22.9060      2.00000
     46     -22.8526      2.00000
     47     -22.8494      2.00000
     48     -22.4978      2.00000
     49     -22.4942      2.00000
     50     -21.8826      2.00000
     51     -21.0435      2.00000
     52     -21.0122      2.00000
     53     -20.9267      2.00000
     54     -20.9252      2.00000
     55     -20.8551      2.00000
     56     -20.8396      2.00000
     57     -20.8089      2.00000
     58     -20.7943      2.00000
     59     -20.5848      2.00000
     60     -20.5831      2.00000
     61     -20.5522      2.00000
     62     -20.5511      2.00000
     63     -17.3500      2.00000
     64     -17.1358      2.00000
     65     -17.1075      2.00000
     66     -17.0270      2.00000
     67     -16.4997      2.00000
     68     -15.7040      2.00000
     69     -15.6464      2.00000
     70     -15.5897      2.00000
     71     -15.4834      2.00000
     72     -15.3802      2.00000
     73     -15.2665      2.00000
     74     -15.1892      2.00000
     75     -15.1417      2.00000
     76     -15.1299      2.00000
     77     -15.0986      2.00000
     78     -15.0792      2.00000
     79     -15.0390      2.00000
     80     -15.0134      2.00000
     81     -15.0003      2.00000
     82     -14.9823      2.00000
     83     -14.9067      2.00000
     84     -14.8575      2.00000
     85     -14.8444      2.00000
     86     -14.7143      2.00000
     87     -14.2285      2.00000
     88     -14.2010      2.00000
     89     -14.1286      2.00000
     90     -14.0769      2.00000
     91     -14.0757      2.00000
     92     -14.0452      2.00000
     93     -13.9293      2.00000
     94     -13.9004      2.00000
     95     -13.8860      2.00000
     96     -13.8318      2.00000
     97     -13.8266      2.00000
     98     -13.8117      2.00000
     99     -13.8116      2.00000
    100     -13.7999      2.00000
    101     -13.7730      2.00000
    102     -13.7664      2.00000
    103     -13.7611      2.00000
    104     -13.7475      2.00000
    105     -13.4937      2.00000
    106     -13.4431      2.00000
    107     -13.0573      2.00000
    108     -12.9595      2.00000
    109     -12.9355      2.00000
    110     -12.9166      2.00000
    111     -12.8204      2.00000
    112     -12.7611      2.00000
    113     -12.6388      2.00000
    114     -12.5040      2.00000
    115     -12.4879      2.00000
    116     -12.3500      2.00000
    117     -12.2864      2.00000
    118     -12.2286      2.00000
    119     -11.7907      2.00000
    120     -11.7864      2.00000
    121     -11.6799      2.00000
    122     -11.6522      2.00000
    123     -11.5246      2.00000
    124     -11.2088      2.00000
    125     -11.1997      2.00000
    126     -11.1671      2.00000
    127     -11.1537      2.00000
    128     -11.1388      2.00000
    129     -11.1369      2.00000
    130     -11.1354      2.00000
    131     -11.0474      2.00000
    132     -10.9852      2.00000
    133     -10.9523      2.00000
    134     -10.7714      2.00000
    135     -10.6836      2.00000
    136     -10.6719      2.00000
    137     -10.6317      2.00000
    138     -10.5968      2.00000
    139     -10.4343      2.00000
    140     -10.4253      2.00000
    141     -10.3997      2.00000
    142     -10.3374      2.00000
    143     -10.3372      2.00000
    144     -10.3275      2.00000
    145     -10.2949      2.00000
    146      -9.9580      2.00000
    147      -9.9235      2.00000
    148      -9.7930      2.00000
    149      -9.5082      2.00000
    150      -9.4755      2.00000
    151      -9.4404      2.00000
    152      -9.3995      2.00000
    153      -9.3265      2.00000
    154      -9.2573      2.00000
    155      -9.1430      2.00000
    156      -9.0712      2.00000
    157      -9.0584      2.00000
    158      -8.9658      2.00000
    159      -8.9515      2.00000
    160      -8.8874      2.00000
    161      -8.7803      2.00000
    162      -8.7762      2.00000
    163      -8.7198      2.00000
    164      -8.7120      2.00000
    165      -8.6365      2.00000
    166      -8.6313      2.00000
    167      -8.6181      2.00000
    168      -8.6051      2.00000
    169      -8.5919      2.00000
    170      -8.5884      2.00000
    171      -8.4602      2.00000
    172      -8.4370      2.00000
    173      -8.4237      2.00000
    174      -8.3928      2.00000
    175      -8.3368      2.00000
    176      -8.3059      2.00000
    177      -8.1914      2.00000
    178      -8.1841      2.00000
    179      -8.1751      2.00000
    180      -8.1575      2.00000
    181      -8.1262      2.00000
    182      -7.9983      2.00000
    183      -7.9717      2.00000
    184      -7.9503      2.00000
    185      -7.9342      2.00000
    186      -7.8644      2.00000
    187      -7.8440      2.00000
    188      -7.7785      2.00000
    189      -7.7345      2.00000
    190      -7.7095      2.00000
    191      -7.6239      2.00000
    192      -7.5868      2.00000
    193      -7.5724      2.00000
    194      -7.5300      2.00000
    195      -7.5170      2.00000
    196      -7.4582      2.00000
    197      -7.4152      2.00000
    198      -7.3687      2.00000
    199      -7.3389      2.00000
    200      -7.2188      2.00000
    201      -7.1316      2.00000
    202      -7.0520      2.00000
    203      -6.9094      2.00000
    204      -6.8716      2.00000
    205      -6.7474      2.00000
    206      -6.6031      2.00000
    207      -6.5841      2.00000
    208      -6.5708      2.00000
    209      -6.5098      2.00000
    210      -6.4780      2.00000
    211      -6.4117      2.00000
    212      -6.4046      2.00000
    213      -6.2988      2.00000
    214      -6.1138      2.00000
    215      -6.1046      2.00000
    216      -6.0121      2.00000
    217      -5.9983      2.00000
    218      -5.6461      2.00000
    219      -5.6240      2.00000
    220      -5.5800      2.00000
    221      -5.5671      2.00000
    222      -5.5083      2.00000
    223      -5.5038      2.00000
    224      -5.4710      2.00000
    225      -5.4448      2.00000
    226      -5.4189      2.00000
    227      -5.3539      2.00000
    228      -5.3239      2.00000
    229      -5.3202      2.00000
    230      -5.2825      2.00000
    231      -5.2370      2.00000
    232      -5.1991      2.00000
    233      -5.0321      2.00000
    234      -4.9484      2.00000
    235      -4.9314      2.00000
    236      -4.9154      2.00000
    237      -4.8928      2.00000
    238      -4.8544      2.00000
    239      -4.8098      2.00000
    240      -4.7555      2.00000
    241      -4.6976      2.00000
    242      -4.6780      2.00000
    243      -4.6266      2.00000
    244      -4.6232      2.00000
    245      -4.5984      2.00000
    246      -4.5562      2.00000
    247      -4.5247      2.00000
    248      -4.5110      2.00000
    249      -4.4606      2.00000
    250      -4.4085      2.00000
    251      -4.3681      2.00000
    252      -4.3498      2.00000
    253      -4.3024      2.00000
    254      -4.2876      2.00000
    255      -4.2709      2.00000
    256      -4.2549      2.00000
    257      -4.2329      2.00000
    258      -4.1740      2.00000
    259      -4.0926      2.00000
    260      -3.8245      2.00000
    261      -3.6728      2.00000
    262      -3.4923      2.00000
    263      -3.4729      2.00000
    264      -3.4642      2.00000
    265      -3.3758      2.00000
    266      -3.1856      2.00000
    267      -3.1074      2.00000
    268      -3.1051      2.00000
    269      -2.7538      2.00000
    270      -2.7082      2.00000
    271      -2.6440      2.00000
    272      -2.6179      2.00000
    273      -2.5841      1.99998
    274      -2.5635      1.99980
    275      -2.5524      1.99935
    276      -2.5025      1.95439
    277      -2.5009      1.94930
    278      -2.4959      1.92997
    279      -2.4891      1.89449
    280      -2.4725      1.75012
    281      -2.4261      0.87001
    282      -2.4224      0.79003
    283      -1.6896      0.00000
    284      -1.6783      0.00000
    285      -1.5834      0.00000
    286      -1.5625      0.00000
    287      -0.4273      0.00000
    288      -0.3802      0.00000
    289      -0.0676      0.00000
    290       0.0846      0.00000
    291       0.3427      0.00000
    292       0.4955      0.00000
    293       0.5504      0.00000
    294       0.6608      0.00000
    295       0.7949      0.00000
    296       0.9682      0.00000
    297       0.9908      0.00000
    298       1.1136      0.00000
    299       1.1404      0.00000
    300       1.2250      0.00000
    301       1.3523      0.00000
    302       1.4995      0.00000
    303       1.5537      0.00000
    304       1.8009      0.00000
    305       1.8569      0.00000
    306       1.8572      0.00000
    307       1.9878      0.00000
    308       2.0183      0.00000
    309       2.0699      0.00000
    310       2.1050      0.00000
    311       2.1504      0.00000
    312       2.2690      0.00000
    313       2.3228      0.00000
    314       2.4428      0.00000
    315       2.4613      0.00000
    316       2.5313      0.00000
    317       2.6271      0.00000
    318       2.6625      0.00000
    319       2.7042      0.00000
    320       2.7067      0.00000
    321       2.8162      0.00000
    322       2.8785      0.00000
    323       2.9071      0.00000
    324       3.0094      0.00000
    325       3.0613      0.00000
    326       3.0628      0.00000
    327       3.1097      0.00000
    328       3.1568      0.00000
    329       3.1683      0.00000
    330       3.2008      0.00000
    331       3.2422      0.00000
    332       3.2743      0.00000
    333       3.2795      0.00000
    334       3.3357      0.00000
    335       3.3565      0.00000
    336       3.3855      0.00000
    337       3.4531      0.00000
    338       3.4644      0.00000
    339       3.5100      0.00000
    340       3.5668      0.00000
    341       3.5886      0.00000
    342       3.6036      0.00000
    343       3.6240      0.00000
    344       3.6922      0.00000
    345       3.7154      0.00000
    346       3.7355      0.00000
    347       3.7750      0.00000
    348       3.8046      0.00000
    349       3.8230      0.00000
    350       3.8399      0.00000
    351       3.9324      0.00000
    352       3.9387      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.644  -0.362   0.000  -0.009  -0.000   0.000  -0.009  -0.000
 -0.362  -1.821   0.000  -0.010  -0.001   0.000  -0.010  -0.001
  0.000   0.000 -17.358  -0.000   0.000 -17.090  -0.000   0.000
 -0.009  -0.010  -0.000 -17.365  -0.003  -0.000 -17.097  -0.002
 -0.000  -0.001   0.000  -0.003 -17.366   0.000  -0.002 -17.098
  0.000   0.000 -17.090  -0.000   0.000 -16.819  -0.000   0.000
 -0.009  -0.010  -0.000 -17.097  -0.002  -0.000 -16.826  -0.002
 -0.000  -0.001   0.000  -0.002 -17.098   0.000  -0.002 -16.827
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.010   0.000  -0.000  -0.010   0.000  -0.000
 -0.002  -0.000  -0.000  -0.012   0.000  -0.000  -0.011   0.000
 -0.002  -0.000  -0.000  -0.000  -0.010  -0.000  -0.000  -0.010
 -0.003  -0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.154  -0.005   0.000   0.157   0.005   0.000   0.000   0.001   0.001   0.002
 -0.006   0.223   0.000   0.256   0.034   0.000  -0.172  -0.031   0.000   0.000  -0.004  -0.009  -0.008
  0.000   0.000   3.703   0.000   0.000  -1.655   0.000   0.000  -0.020   0.064   0.000   0.000   0.000
 -0.154   0.256   0.000   3.042  -0.314   0.000  -1.087   0.280   0.000   0.000   0.070  -0.032  -0.019
 -0.005   0.034   0.000  -0.314   3.004   0.000   0.280  -1.047   0.000   0.000  -0.028   0.019   0.043
  0.000   0.000  -1.655   0.000   0.000   1.620   0.000   0.000   0.017  -0.041   0.000   0.000   0.000
  0.157  -0.172   0.000  -1.087   0.280   0.000   1.140  -0.248   0.000   0.000  -0.044   0.029   0.017
  0.005  -0.031   0.000   0.280  -1.047   0.000  -0.248   1.100   0.000   0.000   0.024  -0.001  -0.037
  0.000   0.000  -0.020   0.000   0.000   0.017   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.064   0.000   0.000  -0.041   0.000   0.000  -0.002   0.008   0.000   0.000   0.000
  0.001  -0.004   0.000   0.070  -0.028   0.000  -0.044   0.024   0.000   0.000   0.007  -0.002   0.001
  0.001  -0.009   0.000  -0.032   0.019   0.000   0.029  -0.001   0.000   0.000  -0.002   0.003   0.000
  0.002  -0.008   0.000  -0.019   0.043   0.000   0.017  -0.037   0.000   0.000   0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193028
  Edisp (eV):   -9.59465

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  112971.45916112171.11691************     0.00000    -0.00000   252.68761
  Hartree122049.71641121689.93584************    -0.00000    -0.00000   198.98981
  E(xc)   -2503.33939 -2505.69574 -2501.25867     0.00000    -0.00000     0.87323
  Local  ************************228054.09676    -0.00000     0.00000  -442.31702
  n-local  -659.84853  -664.09483  -678.40463     0.00000    -0.00000    -1.79780
  augment   151.09554   162.88159   155.76371     0.00000    -0.00000    -0.30707
  Kinetic 10175.36293 10335.81503 10199.05731     0.00000    -0.00000    -7.79983
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.51135   -11.69057    -8.25749     0.00000     0.00000     0.23582
  -------------------------------------------------------------------------------------
  Total      21.47808    11.84308     7.04451     0.00000     0.00000     0.56474
  in kB       9.33959     5.14988     3.06325     0.00000     0.00000     0.24558
  external pressure =        5.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.853E+02 0.290E-12 0.623E+03   -.856E+02 0.577E-13 -.627E+03   0.154E+00 0.000E+00 0.371E+01   0.660E-01 -.728E-12 -.187E+00
   -.548E+02 -.150E-11 0.836E+02   0.561E+02 0.452E-13 -.869E+02   -.119E+01 0.000E+00 0.306E+01   0.112E-01 -.295E-12 -.233E-01
   0.654E+02 -.532E+02 0.729E+01   -.658E+02 0.531E+02 -.112E+02   0.213E+00 0.149E+00 0.344E+01   0.344E-01 -.265E-01 0.397E-01
   0.654E+02 0.532E+02 0.729E+01   -.658E+02 -.531E+02 -.112E+02   0.213E+00 -.149E+00 0.344E+01   0.344E-01 0.265E-01 0.397E-01
   -.615E+02 0.850E-13 0.856E+02   0.618E+02 -.755E-14 -.893E+02   -.299E+00 0.000E+00 0.345E+01   -.989E-02 -.457E-13 -.656E-02
   0.864E+02 0.187E-11 0.630E+03   -.863E+02 -.891E-15 -.635E+03   -.342E-01 0.000E+00 0.392E+01   -.691E-01 -.171E-12 0.769E-01
   -.574E+02 -.816E+02 0.663E+03   0.579E+02 0.811E+02 -.668E+03   -.245E+00 0.436E+00 0.373E+01   -.142E+00 0.125E+00 0.159E-01
   -.574E+02 0.816E+02 0.663E+03   0.579E+02 -.811E+02 -.668E+03   -.245E+00 -.436E+00 0.373E+01   -.142E+00 -.125E+00 0.159E-01
   0.101E+01 -.325E+01 0.753E+02   -.707E+00 0.249E+01 -.780E+02   -.253E+00 0.555E+00 0.276E+01   0.223E-02 -.132E-01 -.181E-01
   0.101E+01 0.325E+01 0.753E+02   -.707E+00 -.249E+01 -.780E+02   -.253E+00 -.555E+00 0.276E+01   0.223E-02 0.132E-01 -.181E-01
   -.106E+02 -.663E+01 -.305E+03   0.103E+02 0.631E+01 0.301E+03   0.357E+00 0.385E+00 0.407E+01   -.190E-02 -.237E-02 0.728E-02
   -.106E+02 0.663E+01 -.305E+03   0.103E+02 -.631E+01 0.301E+03   0.357E+00 -.385E+00 0.407E+01   -.190E-02 0.237E-02 0.728E-02
   0.119E+02 -.181E-12 -.311E+03   -.126E+02 -.119E-14 0.309E+03   0.522E+00 0.000E+00 0.248E+01   0.265E-02 -.173E-12 0.799E-02
   0.169E+02 0.389E-12 -.310E+03   -.174E+02 0.717E-14 0.308E+03   0.510E+00 0.000E+00 0.266E+01   -.677E-03 0.454E-14 0.110E-01
   -.466E+01 0.100E+02 -.306E+03   0.397E+01 -.917E+01 0.302E+03   0.583E+00 -.862E+00 0.413E+01   0.105E-02 -.133E-02 0.806E-02
   -.466E+01 -.100E+02 -.306E+03   0.397E+01 0.917E+01 0.302E+03   0.583E+00 0.862E+00 0.413E+01   0.105E-02 0.133E-02 0.806E-02
   -.621E+01 -.138E+01 -.457E+03   0.569E+01 0.321E+00 0.452E+03   0.432E+00 0.130E+01 0.409E+01   0.313E-02 -.327E-02 -.841E-02
   -.621E+01 0.138E+01 -.457E+03   0.569E+01 -.321E+00 0.452E+03   0.432E+00 -.130E+01 0.409E+01   0.313E-02 0.327E-02 -.841E-02
   -.225E+01 0.153E+01 -.449E+03   0.253E+01 -.493E+00 0.442E+03   -.368E+00 -.913E+00 0.694E+01   -.599E-02 -.129E-01 0.989E-02
   -.225E+01 -.153E+01 -.449E+03   0.253E+01 0.493E+00 0.442E+03   -.368E+00 0.913E+00 0.694E+01   -.599E-02 0.129E-01 0.989E-02
   0.132E+02 0.560E+01 0.812E+03   -.133E+02 -.545E+01 -.816E+03   0.502E+00 -.288E+00 0.532E+01   -.971E-01 0.215E-01 -.104E+00
   0.132E+02 -.560E+01 0.812E+03   -.133E+02 0.545E+01 -.816E+03   0.502E+00 0.288E+00 0.532E+01   -.971E-01 -.215E-01 -.104E+00
   -.618E+01 0.298E+01 0.785E+03   0.579E+01 -.306E+01 -.787E+03   0.224E+00 0.465E+00 0.279E+01   0.399E-01 -.875E-01 0.102E+00
   -.618E+01 -.298E+01 0.785E+03   0.579E+01 0.306E+01 -.787E+03   0.224E+00 -.465E+00 0.279E+01   0.399E-01 0.875E-01 0.102E+00
   0.622E+02 0.363E-12 0.758E+01   -.625E+02 0.100E-14 -.830E+01   0.419E+00 0.000E+00 0.846E+00   -.135E-01 -.291E-12 0.118E-01
   -.686E+02 -.466E-11 -.356E+03   0.691E+02 -.101E-14 0.355E+03   -.581E+00 0.000E+00 0.827E+00   0.697E-02 0.288E-12 0.271E-01
   -.252E+02 -.816E+02 -.147E+03   0.257E+02 0.820E+02 0.146E+03   -.428E+00 -.405E+00 0.106E+01   -.178E-01 -.109E-01 0.677E-01
   -.252E+02 0.816E+02 -.147E+03   0.257E+02 -.820E+02 0.146E+03   -.428E+00 0.405E+00 0.106E+01   -.178E-01 0.109E-01 0.677E-01
   -.450E+02 -.211E-11 0.481E+03   0.451E+02 0.534E-14 -.482E+03   -.151E-01 0.000E+00 0.163E+01   0.582E-01 0.153E-12 0.790E-01
   0.547E+02 0.193E-12 0.839E+03   -.549E+02 0.258E-13 -.841E+03   0.332E+00 0.000E+00 0.172E+01   -.452E-01 0.584E-12 0.182E-01
   0.210E+02 -.808E+02 0.637E+03   -.215E+02 0.809E+02 -.638E+03   0.172E+00 -.632E-01 0.158E+01   0.631E-01 0.550E-01 0.462E-02
   0.210E+02 0.808E+02 0.637E+03   -.215E+02 -.809E+02 -.638E+03   0.172E+00 0.632E-01 0.158E+01   0.631E-01 -.550E-01 0.462E-02
   -.839E+02 -.208E+03 -.675E+03   0.970E+02 0.243E+03 0.686E+03   -.132E+02 -.356E+02 -.109E+02   0.930E-02 0.334E-01 0.221E-01
   -.839E+02 0.208E+03 -.675E+03   0.970E+02 -.243E+03 0.686E+03   -.132E+02 0.356E+02 -.109E+02   0.930E-02 -.334E-01 0.221E-01
   -.984E+02 0.212E+03 -.671E+03   0.114E+03 -.248E+03 0.682E+03   -.154E+02 0.355E+02 -.108E+02   0.417E-02 -.465E-01 0.155E-01
   -.984E+02 -.212E+03 -.671E+03   0.114E+03 0.248E+03 0.682E+03   -.154E+02 -.355E+02 -.108E+02   0.417E-02 0.465E-01 0.155E-01
   0.221E+03 0.130E+02 -.637E+03   -.261E+03 -.112E+02 0.645E+03   0.393E+02 -.139E+01 -.747E+01   -.239E-01 0.177E-01 0.123E-01
   0.221E+03 -.130E+02 -.637E+03   -.261E+03 0.112E+02 0.645E+03   0.393E+02 0.139E+01 -.747E+01   -.239E-01 -.177E-01 0.123E-01
   -.840E+02 -.187E+03 -.652E+03   0.101E+03 0.218E+03 0.662E+03   -.164E+02 -.316E+02 -.105E+02   0.217E-01 0.203E-01 0.258E-01
   -.840E+02 0.187E+03 -.652E+03   0.101E+03 -.218E+03 0.662E+03   -.164E+02 0.316E+02 -.105E+02   0.217E-01 -.203E-01 0.258E-01
   -.800E+02 0.177E+03 -.668E+03   0.967E+02 -.207E+03 0.680E+03   -.163E+02 0.305E+02 -.125E+02   0.202E-01 -.380E-01 0.270E-01
   -.800E+02 -.177E+03 -.668E+03   0.967E+02 0.207E+03 0.680E+03   -.163E+02 -.305E+02 -.125E+02   0.202E-01 0.380E-01 0.270E-01
   0.211E+03 -.937E+01 -.622E+03   -.248E+03 0.722E+01 0.628E+03   0.374E+02 0.180E+01 -.672E+01   -.475E-01 -.384E-01 0.759E-02
   0.211E+03 0.937E+01 -.622E+03   -.248E+03 -.722E+01 0.628E+03   0.374E+02 -.180E+01 -.672E+01   -.475E-01 0.384E-01 0.759E-02
   -.193E+02 -.431E+02 0.940E+02   0.199E+02 0.472E+02 -.144E+03   -.519E+00 -.413E+01 0.500E+02   0.110E-01 -.111E-01 0.225E-01
   -.193E+02 0.431E+02 0.940E+02   0.199E+02 -.472E+02 -.144E+03   -.519E+00 0.413E+01 0.500E+02   0.110E-01 0.111E-01 0.225E-01
   -.204E+02 0.139E+02 0.132E+03   0.237E+02 -.150E+02 -.187E+03   -.308E+01 0.946E+00 0.540E+02   -.320E-02 -.244E-01 -.109E-01
   -.204E+02 -.139E+02 0.132E+03   0.237E+02 0.150E+02 -.187E+03   -.308E+01 -.946E+00 0.540E+02   -.320E-02 0.244E-01 -.109E-01
   0.651E+02 -.496E-12 -.676E+03   -.381E+02 -.877E-14 0.688E+03   -.272E+02 0.000E+00 -.113E+02   -.178E-01 -.130E-12 0.157E-01
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 -----------------------------------------------------------------------------------------------
   -.450E+02 0.818E-10 -.319E+03   -.753E-12 0.220E-13 -.405E-11   0.453E+02 0.000E+00 0.318E+03   -.287E+00 0.132E-12 0.548E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35431      8.02780      2.87393        -0.031496      0.000000     -0.382417
      4.72652      8.02780      5.14538         0.034073      0.000000     -0.118472
      5.59108     12.97362      5.04864        -0.063928     -0.008471     -0.321513
      5.59108      3.08198      5.04864        -0.063928      0.008471     -0.321513
      0.04891      0.00000      5.07871         0.049638      0.000000     -0.127180
      3.70133      0.00000      2.82413         0.023217      0.000000     -0.233028
      2.80491      4.96191      2.90751        -0.008174      0.089652     -0.286362
      2.80491     11.09369      2.90751        -0.008174     -0.089652     -0.286362
      8.99320     11.98620      3.96170         0.041162     -0.205452      0.098903
      8.99320      4.06940      3.96170         0.041162      0.205452      0.098903
      1.24923     11.96120      8.79342         0.001115      0.017295      0.180942
      1.24923      4.09440      8.79342         0.001115     -0.017295      0.180942
      8.36401      0.00000      8.96756        -0.169986      0.000000      0.300060
      3.55531      8.02780      8.95440        -0.040359      0.000000      0.245197
      6.02369     12.12561      8.86305        -0.090970      0.001199      0.226179
      6.02369      3.92999      8.86305        -0.090970     -0.001199      0.226179
      8.46964     13.32469      7.23800        -0.107413      0.228862     -0.895568
      8.46964      2.73091      7.23800        -0.107413     -0.228862     -0.895568
      3.73118     10.76088      7.21007        -0.101500      0.093630      0.043348
      3.73118      5.29472      7.21007        -0.101500     -0.093630      0.043348
      9.51745      5.31102      1.10552         0.283252     -0.107829      0.910149
      9.51745     10.74458      1.10552         0.283252      0.107829      0.910149
      4.68273      2.74095      1.18655        -0.117741      0.303467      0.435964
      4.68273     13.31465      1.18655        -0.117741     -0.303467      0.435964
      1.47458      8.02780      5.22336         0.108133      0.000000      0.120128
      7.66714      8.02780      6.51221        -0.087531      0.000000      0.386781
      2.78298     14.25248      5.74414        -0.014085     -0.040519      0.139438
      2.78298      1.80312      5.74414        -0.014085      0.040519      0.139438
      6.89079      0.00000      3.55983         0.099839      0.000000      0.014353
      0.71714      0.00000      2.21139        -0.012182      0.000000      0.023577
      5.69444      6.20058      2.98495        -0.136243     -0.020155     -0.097700
      5.69444      9.85502      2.98495        -0.136243      0.020155     -0.097700
      4.48562     11.89435      7.81029        -0.059060      0.183332     -0.016072
      4.48562      4.16125      7.81029        -0.059060     -0.183332     -0.016072
      9.24943     12.20223      7.80070         0.038595     -0.496266      0.079759
      9.24943      3.85337      7.80070         0.038595      0.496266      0.079759
      7.08997     13.15548      7.72234        -0.403574      0.423726     -0.095932
      7.08997      2.90012      7.72234        -0.403574     -0.423726     -0.095932
      9.01709     14.59862      7.81878         0.313051      0.169226      0.058593
      9.01709      1.45698      7.81878         0.313051     -0.169226      0.058593
      4.25450      9.49790      7.84494         0.373350     -0.116599     -0.016993
      4.25450      6.55770      7.84494         0.373350      0.116599     -0.016993
      2.32520     10.93328      7.65508        -0.290741     -0.398577     -0.058094
      2.32520      5.12232      7.65508        -0.290741      0.398577     -0.058094
      8.50990     13.39354      5.79210         0.167346      0.043044      0.141424
      8.50990      2.66206      5.79210         0.167346     -0.043044      0.141424
      3.83460     10.72579      5.78440         0.205130     -0.103384     -0.469211
      3.83460      5.32981      5.78440         0.205130      0.103384     -0.469211
      1.73344      8.02780      8.18008        -0.277403      0.000000     -0.015332
      7.47422     10.80808      4.94389         0.492061      0.321563      0.401472
      7.47422      5.24752      4.94389         0.492061     -0.321563      0.401472
      1.96524     13.83871      8.47045        -0.288533     -0.134745      0.209797
      1.96524      2.21689      8.47045        -0.288533      0.134745      0.209797
      6.83256     10.25785      8.60827         0.006230      0.090313     -0.267618
      6.83256      5.79775      8.60827         0.006230     -0.090313     -0.267618
      0.79453     11.02782      5.24309        -0.116745     -0.004646     -0.131346
      0.79453      5.02778      5.24309        -0.116745      0.004646     -0.131346
      2.88090      8.02780      2.32356        -0.528313      0.000000      0.202878
      3.88428      3.86451      0.63707         0.171265     -0.087017      0.087832
      3.88428     12.19109      0.63707         0.171265      0.087017      0.087832
      8.70172      4.16799      0.68207        -0.043879     -0.115523     -0.051780
      8.70172     11.88761      0.68207        -0.043879      0.115523     -0.051780
      1.32895      5.12733      0.73398         0.022683      0.000683     -0.429728
      1.32895     10.92827      0.73398         0.022683     -0.000683     -0.429728
      8.99166      6.58683      0.63893        -0.302943      0.481480     -0.640334
      8.99166      9.46877      0.63893        -0.302943     -0.481480     -0.640334
      4.19617      1.47402      0.60735        -0.057225     -0.161765     -0.061885
      4.19617     14.58158      0.60735        -0.057225      0.161765     -0.061885
      6.11184      2.92732      0.83486         0.197415      0.047329      0.152661
      6.11184     13.12828      0.83486         0.197415     -0.047329      0.152661
      9.49723      5.41047      2.65469        -0.088726     -0.007471      0.168951
      9.49723     10.64513      2.65469        -0.088726      0.007471      0.168951
      4.51963      2.70055      2.69928        -0.127948     -0.042705     -0.297052
      4.51963     13.35505      2.69928        -0.127948      0.042705     -0.297052
      5.42819      8.02780     10.05642        -0.344051      0.000000      0.340452
      6.47485      0.00000      8.36195         0.110530      0.000000      0.623482
      0.69723      0.00000      9.88002        -0.465174      0.000000      0.764762
      0.82876      2.70668      3.50814         0.014533     -0.128011     -0.065434
      0.82876     13.34892      3.50814         0.014533      0.128011     -0.065434
      5.31072     13.76070      9.90182         0.176920     -0.256364      0.339821
      5.31072      2.29490      9.90182         0.176920      0.256364      0.339821
      0.42774     10.31898      9.76089         0.154540      0.138459      0.373850
      0.42774      5.73662      9.76089         0.154540     -0.138459      0.373850
      7.53937      2.98672      3.14606        -0.057931     -0.158185     -0.364405
      7.53937     13.06888      3.14606        -0.057931      0.158185     -0.364405
      5.54329      0.00000      6.04475        -0.223287      0.000000      0.537459
      1.64079      8.02780      7.16181        -0.157198      0.000000     -0.143520
      0.83195      8.02780      8.55599         0.197993      0.000000     -0.168658
      6.84703     10.48319      4.18901        -0.247728     -0.077577     -0.108444
      6.84703      5.57241      4.18901        -0.247728      0.077577     -0.108444
      7.71125      9.98053      5.41646         0.071313      0.028414     -0.017979
      7.71125      6.07507      5.41646         0.071313     -0.028414     -0.017979
      2.46790     13.85869      7.56824         0.155894      0.077188     -0.120590
      2.46790      2.19691      7.56824         0.155894     -0.077188     -0.120590
      1.12453     14.29080      8.17629         0.116527     -0.059343      0.245120
      1.12453      1.76480      8.17629         0.116527      0.059343      0.245120
      7.59608     10.20803      7.98132        -0.058151     -0.059552      0.172350
      7.59608      5.84757      7.98132        -0.058151      0.059552      0.172350
      6.12933      9.73794      8.12288         0.082356      0.063469      0.250581
      6.12933      6.31766      8.12288         0.082356     -0.063469      0.250581
      0.90947     10.05043      5.12085        -0.022071      0.074221     -0.033697
      0.90947      6.00517      5.12085        -0.022071     -0.074221     -0.033697
      1.20436     11.21874      6.10435         0.008244      0.018950     -0.088913
      1.20436      4.83686      6.10435         0.008244     -0.018950     -0.088913
      2.53999      8.02780      3.24019         0.003864      0.000000     -0.061344
      3.84800      8.02780      2.39014         0.508519      0.000000     -0.127040
      5.53250      8.02780     11.03004        -0.106107      0.000000     -0.238064
      6.32237      8.02780      9.66266         0.087107      0.000000     -0.090817
      6.15970      0.00000      7.38026        -0.430727      0.000000     -0.631674
      0.95681      0.00000     10.82625        -0.222055      0.000000     -0.359138
      5.67809      0.00000      8.92579         0.156289      0.000000     -0.219433
      1.51520      0.00000      9.35807         0.421278      0.000000     -0.156928
      1.55440      2.45516      4.12209         0.004629     -0.012627      0.005503
      1.55440     13.60044      4.12209         0.004629      0.012627      0.005503
      0.72874      1.93792      2.86044         0.059837      0.048091      0.126829
      0.72874     14.11768      2.86044         0.059837     -0.048091      0.126829
      4.70819     13.82743     10.67540         0.130348     -0.094785     -0.128812
      4.70819      2.22817     10.67540         0.130348      0.094785     -0.128812
      6.07892     14.37211     10.09676        -0.011581      0.099348      0.123716
      6.07892      1.68349     10.09676        -0.011581     -0.099348      0.123716
      9.19976     10.23533     10.28394         0.188868      0.092448     -0.085941
      9.19976      5.82027     10.28394         0.188868     -0.092448     -0.085941
      1.08149      9.66640     10.14914        -0.058738     -0.024436     -0.017035
      1.08149      6.38920     10.14914        -0.058738      0.024436     -0.017035
      7.49219      1.99634      3.17692         0.016018      0.142977     -0.057266
      7.49219     14.05926      3.17692         0.016018     -0.142977     -0.057266
      7.20490      3.20514      2.21980        -0.080086     -0.099614      0.083803
      7.20490     12.85046      2.21980        -0.080086      0.099614      0.083803
      5.97165      0.00000      5.11742         0.192161      0.000000     -0.168254
      4.56532      0.00000      5.96205         0.029290      0.000000      0.019610
 -----------------------------------------------------------------------------------
    total drift:                                0.045825      0.000000      0.008655


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -658.8192494863 eV

  energy  without entropy=     -658.7427593540  energy(sigma->0) =     -658.78100442
 
 d Force = 0.2235578E+00[ 0.182E+00, 0.265E+00]  d Energy = 0.2232919E+00 0.266E-03
 d Force = 0.4300882E+02[ 0.432E+02, 0.428E+02]  d Ewald  = 0.4301006E+02-0.124E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.223292  1 .order   -0.223558   -0.264636   -0.182480
  (g-gl).g = 0.162E+01      g.g   = 0.153E+01  gl.gl    = 0.132E+01
 g(Force)  = 0.153E+01   g(Stress)= 0.000E+00 ortho     =-0.948E-02
 gamma     =   1.22495
 trial     =   0.17391
 opt step  =   0.56017  (harmonic =   0.56017) maximal distance =0.04590006
 next E    =  -659.022170   (d E  =  -0.42621)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2655339E-02  (-0.1249302E+02)
 number of electron     559.9999942 magnetization 
 augmentation part       34.5527571 magnetization 

  free energy =  -0.649222264536E+03  energy without entropy=  -0.649146776474E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1444797E+01  (-0.1725403E+01)
 number of electron     559.9999941 magnetization 
 augmentation part       34.3801624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2672
  0.2672

  free energy =  -0.650667061039E+03  energy without entropy=  -0.650644607890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.9000786E+00  (-0.1040327E+01)
 number of electron     559.9999937 magnetization 
 augmentation part       34.9919027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3661
  0.5645  0.1677

  free energy =  -0.649766982451E+03  energy without entropy=  -0.649733263617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6649898E-01  (-0.9893837E+00)
 number of electron     559.9999949 magnetization 
 augmentation part       34.3125319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4346
  0.9893  0.1572  0.1572

  free energy =  -0.649833481430E+03  energy without entropy=  -0.649799395746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2053405E+00  (-0.5442844E+00)
 number of electron     559.9999936 magnetization 
 augmentation part       34.3802443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4166
  1.0204  0.3778  0.1341  0.1341

  free energy =  -0.649628140926E+03  energy without entropy=  -0.649542638032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1467909E+00  (-0.1315182E+00)
 number of electron     559.9999940 magnetization 
 augmentation part       34.5729418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5896
  1.6067  0.8398  0.2356  0.1330  0.1330

  free energy =  -0.649481350057E+03  energy without entropy=  -0.649407353020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4634394E-01  (-0.1047785E+00)
 number of electron     559.9999945 magnetization 
 augmentation part       34.4650611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6329
  1.9358  0.8786  0.4859  0.2311  0.1330  0.1330

  free energy =  -0.649527693999E+03  energy without entropy=  -0.649462718482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3836972E-01  (-0.4298732E-01)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6786180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6774
  2.2989  0.9629  0.4949  0.4949  0.1328  0.1328  0.2247

  free energy =  -0.649489324283E+03  energy without entropy=  -0.649413783531E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2122547E-01  (-0.1525567E-01)
 number of electron     559.9999942 magnetization 
 augmentation part       34.5468199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6891
  2.3607  0.8931  0.6611  0.6611  0.4421  0.1327  0.1327  0.2290

  free energy =  -0.649468098808E+03  energy without entropy=  -0.649392125465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1886912E-02  (-0.4651434E-02)
 number of electron     559.9999942 magnetization 
 augmentation part       34.5220662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6928
  2.4299  0.9928  0.9928  0.5603  0.1327  0.1327  0.3830  0.3830  0.2279

  free energy =  -0.649469985720E+03  energy without entropy=  -0.649394531826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.4492703E-02  (-0.1125524E-02)
 number of electron     559.9999942 magnetization 
 augmentation part       34.5202951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7480
  2.4579  1.1936  1.1936  0.8577  0.4278  0.4278  0.4272  0.1327  0.1327  0.2289

  free energy =  -0.649465493017E+03  energy without entropy=  -0.649388118877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.7930365E-03  (-0.5903144E-03)
 number of electron     559.9999942 magnetization 
 augmentation part       34.5202951 magnetization 

  free energy =  -0.649466286053E+03  energy without entropy=  -0.649387316982E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5723       2 -38.8924       3 -38.7532       4 -38.7532       5 -39.2041
       6 -37.5236       7 -37.5018       8 -37.5018       9 -42.2337      10 -42.2337
      11 -45.3517      12 -45.3517      13 -45.0977      14 -45.1019      15 -45.4437
      16 -45.4437      17-100.6024      18-100.6024      19-100.3467      20-100.3467
      21 -96.4167      22 -96.4167      23 -96.4109      24 -96.4109      25 -97.6674
      26 -97.5924      27 -97.4651      28 -97.4651      29 -96.8291      30 -95.5641
      31 -95.7337      32 -95.7337      33 -80.1517      34 -80.1517      35 -80.2701
      36 -80.2701      37 -80.2073      38 -80.2073      39 -80.3893      40 -80.3893
      41 -80.2199      42 -80.2199      43 -80.1381      44 -80.1381      45 -79.9566
      46 -79.9566      47 -79.3801      48 -79.3801      49 -80.2251      50 -78.3561
      51 -78.3561      52 -80.3297      53 -80.3297      54 -81.3065      55 -81.3065
      56 -79.0133      57 -79.0133      58 -77.1127      59 -76.4643      60 -76.4643
      61 -76.4340      62 -76.4340      63 -76.4083      64 -76.4083      65 -76.3555
      66 -76.3555      67 -76.4542      68 -76.4542      69 -76.5287      70 -76.5287
      71 -76.2754      72 -76.2754      73 -76.1730      74 -76.1730      75 -81.6531
      76 -80.1418      77 -81.6626      78 -78.2876      79 -78.2876      80 -81.8131
      81 -81.8131      82 -81.7325      83 -81.7325      84 -77.9303      85 -77.9303
      86 -79.0106      87 -42.5767      88 -44.2127      89 -40.8842      90 -40.8842
      91 -42.2962      92 -42.2962      93 -42.6189      94 -42.6189      95 -43.8712
      96 -43.8712      97 -44.5522      98 -44.5522      99 -44.3492     100 -44.3492
     101 -42.4212     102 -42.4212     103 -43.0020     104 -43.0020     105 -41.3686
     106 -40.9779     107 -45.4184     108 -45.2211     109 -42.3512     110 -45.4950
     111 -44.3527     112 -45.2410     113 -42.0108     114 -42.0108     115 -41.1179
     116 -41.1179     117 -45.3569     118 -45.3569     119 -44.7662     120 -44.7662
     121 -45.2974     122 -45.2974     123 -44.6265     124 -44.6265     125 -41.4448
     126 -41.4448     127 -40.6178     128 -40.6178     129 -41.6971     130 -42.7590
 
 
 
 E-fermi :  -2.4308     XC(G=0):  -4.1960     alpha+bet : -3.1975

 Fermi energy:        -2.4308249277

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9347      2.00000
      2     -31.6342      2.00000
      3     -31.4902      2.00000
      4     -31.4901      2.00000
      5     -30.3000      2.00000
      6     -30.2655      2.00000
      7     -30.2392      2.00000
      8     -30.2391      2.00000
      9     -29.1574      2.00000
     10     -29.1517      2.00000
     11     -28.8186      2.00000
     12     -28.8129      2.00000
     13     -26.3265      2.00000
     14     -26.2898      2.00000
     15     -26.2791      2.00000
     16     -26.2716      2.00000
     17     -26.1621      2.00000
     18     -26.1549      2.00000
     19     -25.8262      2.00000
     20     -25.8124      2.00000
     21     -25.1455      2.00000
     22     -25.1399      2.00000
     23     -24.9976      2.00000
     24     -24.9953      2.00000
     25     -24.9931      2.00000
     26     -24.9860      2.00000
     27     -24.9835      2.00000
     28     -24.9817      2.00000
     29     -24.8486      2.00000
     30     -24.7874      2.00000
     31     -24.7596      2.00000
     32     -24.7306      2.00000
     33     -24.6929      2.00000
     34     -24.6875      2.00000
     35     -24.6729      2.00000
     36     -24.6588      2.00000
     37     -24.6236      2.00000
     38     -24.6061      2.00000
     39     -24.5070      2.00000
     40     -24.5069      2.00000
     41     -23.7335      2.00000
     42     -23.7301      2.00000
     43     -23.4837      2.00000
     44     -22.9868      2.00000
     45     -22.9839      2.00000
     46     -22.8572      2.00000
     47     -22.8539      2.00000
     48     -22.4998      2.00000
     49     -22.4961      2.00000
     50     -21.8664      2.00000
     51     -20.9556      2.00000
     52     -20.9285      2.00000
     53     -20.9231      2.00000
     54     -20.9173      2.00000
     55     -20.8816      2.00000
     56     -20.8715      2.00000
     57     -20.8266      2.00000
     58     -20.8075      2.00000
     59     -20.5379      2.00000
     60     -20.5376      2.00000
     61     -20.4656      2.00000
     62     -20.4597      2.00000
     63     -17.3385      2.00000
     64     -17.1704      2.00000
     65     -17.0745      2.00000
     66     -17.0624      2.00000
     67     -16.5848      2.00000
     68     -15.7031      2.00000
     69     -15.6891      2.00000
     70     -15.5760      2.00000
     71     -15.4974      2.00000
     72     -15.3916      2.00000
     73     -15.1881      2.00000
     74     -15.1787      2.00000
     75     -15.1016      2.00000
     76     -15.0918      2.00000
     77     -15.0764      2.00000
     78     -15.0231      2.00000
     79     -14.9970      2.00000
     80     -14.9819      2.00000
     81     -14.9604      2.00000
     82     -14.9587      2.00000
     83     -14.9147      2.00000
     84     -14.8661      2.00000
     85     -14.7689      2.00000
     86     -14.5938      2.00000
     87     -14.1772      2.00000
     88     -14.1432      2.00000
     89     -14.0741      2.00000
     90     -14.0255      2.00000
     91     -14.0021      2.00000
     92     -13.9562      2.00000
     93     -13.8411      2.00000
     94     -13.8131      2.00000
     95     -13.8096      2.00000
     96     -13.7981      2.00000
     97     -13.7808      2.00000
     98     -13.7777      2.00000
     99     -13.7734      2.00000
    100     -13.7662      2.00000
    101     -13.7645      2.00000
    102     -13.7472      2.00000
    103     -13.7225      2.00000
    104     -13.7220      2.00000
    105     -13.4007      2.00000
    106     -13.3398      2.00000
    107     -12.9622      2.00000
    108     -12.9296      2.00000
    109     -12.8948      2.00000
    110     -12.8473      2.00000
    111     -12.6695      2.00000
    112     -12.6330      2.00000
    113     -12.5954      2.00000
    114     -12.3705      2.00000
    115     -12.3488      2.00000
    116     -12.2558      2.00000
    117     -12.1066      2.00000
    118     -12.1003      2.00000
    119     -11.7718      2.00000
    120     -11.7417      2.00000
    121     -11.6214      2.00000
    122     -11.5842      2.00000
    123     -11.5758      2.00000
    124     -11.2890      2.00000
    125     -11.2612      2.00000
    126     -11.1975      2.00000
    127     -11.1732      2.00000
    128     -11.1599      2.00000
    129     -11.1246      2.00000
    130     -11.1117      2.00000
    131     -11.0809      2.00000
    132     -10.9222      2.00000
    133     -10.8895      2.00000
    134     -10.7860      2.00000
    135     -10.6815      2.00000
    136     -10.6665      2.00000
    137     -10.6469      2.00000
    138     -10.5853      2.00000
    139     -10.4816      2.00000
    140     -10.4767      2.00000
    141     -10.2801      2.00000
    142     -10.2651      2.00000
    143     -10.2615      2.00000
    144     -10.2434      2.00000
    145     -10.2046      2.00000
    146      -9.9632      2.00000
    147      -9.9308      2.00000
    148      -9.8787      2.00000
    149      -9.5009      2.00000
    150      -9.4866      2.00000
    151      -9.3099      2.00000
    152      -9.2432      2.00000
    153      -9.2316      2.00000
    154      -9.1555      2.00000
    155      -9.0481      2.00000
    156      -9.0149      2.00000
    157      -9.0023      2.00000
    158      -8.9225      2.00000
    159      -8.8982      2.00000
    160      -8.8816      2.00000
    161      -8.7756      2.00000
    162      -8.7322      2.00000
    163      -8.7012      2.00000
    164      -8.6899      2.00000
    165      -8.6302      2.00000
    166      -8.6021      2.00000
    167      -8.5493      2.00000
    168      -8.4972      2.00000
    169      -8.4907      2.00000
    170      -8.4700      2.00000
    171      -8.4690      2.00000
    172      -8.4267      2.00000
    173      -8.4070      2.00000
    174      -8.3455      2.00000
    175      -8.3151      2.00000
    176      -8.2503      2.00000
    177      -8.1541      2.00000
    178      -8.1414      2.00000
    179      -8.1187      2.00000
    180      -8.1079      2.00000
    181      -8.0797      2.00000
    182      -8.0240      2.00000
    183      -8.0233      2.00000
    184      -7.9418      2.00000
    185      -7.9271      2.00000
    186      -7.8361      2.00000
    187      -7.8094      2.00000
    188      -7.7496      2.00000
    189      -7.7442      2.00000
    190      -7.6959      2.00000
    191      -7.6842      2.00000
    192      -7.5902      2.00000
    193      -7.5319      2.00000
    194      -7.5025      2.00000
    195      -7.4449      2.00000
    196      -7.4281      2.00000
    197      -7.3889      2.00000
    198      -7.3872      2.00000
    199      -7.3292      2.00000
    200      -7.1384      2.00000
    201      -7.0108      2.00000
    202      -6.9807      2.00000
    203      -6.8231      2.00000
    204      -6.8129      2.00000
    205      -6.6750      2.00000
    206      -6.6629      2.00000
    207      -6.6270      2.00000
    208      -6.6105      2.00000
    209      -6.5389      2.00000
    210      -6.3984      2.00000
    211      -6.3336      2.00000
    212      -6.3333      2.00000
    213      -6.2279      2.00000
    214      -6.1508      2.00000
    215      -6.1210      2.00000
    216      -6.0546      2.00000
    217      -5.9632      2.00000
    218      -5.6330      2.00000
    219      -5.6310      2.00000
    220      -5.6040      2.00000
    221      -5.5475      2.00000
    222      -5.5245      2.00000
    223      -5.5069      2.00000
    224      -5.4512      2.00000
    225      -5.4466      2.00000
    226      -5.3935      2.00000
    227      -5.3599      2.00000
    228      -5.3229      2.00000
    229      -5.3219      2.00000
    230      -5.2767      2.00000
    231      -5.2440      2.00000
    232      -5.1626      2.00000
    233      -5.0303      2.00000
    234      -4.9711      2.00000
    235      -4.9584      2.00000
    236      -4.9099      2.00000
    237      -4.8616      2.00000
    238      -4.8244      2.00000
    239      -4.8180      2.00000
    240      -4.7557      2.00000
    241      -4.7108      2.00000
    242      -4.6873      2.00000
    243      -4.6689      2.00000
    244      -4.6301      2.00000
    245      -4.6114      2.00000
    246      -4.5776      2.00000
    247      -4.5048      2.00000
    248      -4.4936      2.00000
    249      -4.4712      2.00000
    250      -4.4131      2.00000
    251      -4.3408      2.00000
    252      -4.3203      2.00000
    253      -4.2963      2.00000
    254      -4.2547      2.00000
    255      -4.2340      2.00000
    256      -4.2073      2.00000
    257      -4.1830      2.00000
    258      -4.1533      2.00000
    259      -4.0818      2.00000
    260      -3.8215      2.00000
    261      -3.6630      2.00000
    262      -3.5604      2.00000
    263      -3.4928      2.00000
    264      -3.4514      2.00000
    265      -3.3708      2.00000
    266      -3.2568      2.00000
    267      -3.1428      2.00000
    268      -3.1189      2.00000
    269      -2.7860      2.00000
    270      -2.6956      2.00000
    271      -2.6625      2.00000
    272      -2.6194      2.00000
    273      -2.5985      2.00000
    274      -2.5921      1.99999
    275      -2.5819      1.99998
    276      -2.5442      1.99865
    277      -2.5400      1.99799
    278      -2.5265      1.99322
    279      -2.4792      1.82882
    280      -2.4240      0.84729
    281      -2.3956      0.31852
    282      -2.3536      0.02894
    283      -1.9613      0.00000
    284      -1.1068      0.00000
    285      -0.9318      0.00000
    286      -0.8682      0.00000
    287      -0.6940      0.00000
    288      -0.3631      0.00000
    289      -0.3262      0.00000
    290      -0.2685      0.00000
    291      -0.1900      0.00000
    292       0.1384      0.00000
    293       0.2018      0.00000
    294       0.7060      0.00000
    295       0.7121      0.00000
    296       0.8311      0.00000
    297       0.8803      0.00000
    298       1.1589      0.00000
    299       1.2229      0.00000
    300       1.3854      0.00000
    301       1.5999      0.00000
    302       1.6794      0.00000
    303       1.7616      0.00000
    304       1.8256      0.00000
    305       1.8699      0.00000
    306       1.8919      0.00000
    307       1.9370      0.00000
    308       2.0169      0.00000
    309       2.1612      0.00000
    310       2.2691      0.00000
    311       2.3154      0.00000
    312       2.3454      0.00000
    313       2.4819      0.00000
    314       2.5137      0.00000
    315       2.5562      0.00000
    316       2.5737      0.00000
    317       2.6536      0.00000
    318       2.6739      0.00000
    319       2.6887      0.00000
    320       2.7828      0.00000
    321       2.8030      0.00000
    322       2.8670      0.00000
    323       2.8709      0.00000
    324       2.8908      0.00000
    325       2.9233      0.00000
    326       2.9443      0.00000
    327       3.0221      0.00000
    328       3.1206      0.00000
    329       3.1659      0.00000
    330       3.1841      0.00000
    331       3.2006      0.00000
    332       3.2179      0.00000
    333       3.2751      0.00000
    334       3.3108      0.00000
    335       3.3557      0.00000
    336       3.3833      0.00000
    337       3.4231      0.00000
    338       3.4527      0.00000
    339       3.5167      0.00000
    340       3.5377      0.00000
    341       3.5541      0.00000
    342       3.5828      0.00000
    343       3.6279      0.00000
    344       3.6945      0.00000
    345       3.7493      0.00000
    346       3.7716      0.00000
    347       3.8212      0.00000
    348       3.8529      0.00000
    349       3.8657      0.00000
    350       3.8823      0.00000
    351       3.8888      0.00000
    352       3.9592      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9347      2.00000
      2     -31.6342      2.00000
      3     -31.4902      2.00000
      4     -31.4901      2.00000
      5     -30.3000      2.00000
      6     -30.2655      2.00000
      7     -30.2392      2.00000
      8     -30.2391      2.00000
      9     -29.1573      2.00000
     10     -29.1515      2.00000
     11     -28.8188      2.00000
     12     -28.8131      2.00000
     13     -26.3265      2.00000
     14     -26.2898      2.00000
     15     -26.2791      2.00000
     16     -26.2717      2.00000
     17     -26.1625      2.00000
     18     -26.1554      2.00000
     19     -25.8256      2.00000
     20     -25.8119      2.00000
     21     -25.1451      2.00000
     22     -25.1395      2.00000
     23     -24.9996      2.00000
     24     -24.9932      2.00000
     25     -24.9905      2.00000
     26     -24.9879      2.00000
     27     -24.9859      2.00000
     28     -24.9845      2.00000
     29     -24.8459      2.00000
     30     -24.7757      2.00000
     31     -24.7525      2.00000
     32     -24.7304      2.00000
     33     -24.7043      2.00000
     34     -24.6946      2.00000
     35     -24.6558      2.00000
     36     -24.6525      2.00000
     37     -24.6370      2.00000
     38     -24.6173      2.00000
     39     -24.5067      2.00000
     40     -24.5066      2.00000
     41     -23.7333      2.00000
     42     -23.7298      2.00000
     43     -23.4837      2.00000
     44     -22.9868      2.00000
     45     -22.9840      2.00000
     46     -22.8574      2.00000
     47     -22.8541      2.00000
     48     -22.4995      2.00000
     49     -22.4958      2.00000
     50     -21.8664      2.00000
     51     -20.9574      2.00000
     52     -20.9290      2.00000
     53     -20.9145      2.00000
     54     -20.9106      2.00000
     55     -20.8869      2.00000
     56     -20.8780      2.00000
     57     -20.8287      2.00000
     58     -20.8077      2.00000
     59     -20.5376      2.00000
     60     -20.5372      2.00000
     61     -20.4654      2.00000
     62     -20.4595      2.00000
     63     -17.3435      2.00000
     64     -17.1682      2.00000
     65     -17.0679      2.00000
     66     -17.0622      2.00000
     67     -16.5893      2.00000
     68     -15.7006      2.00000
     69     -15.6897      2.00000
     70     -15.5758      2.00000
     71     -15.4964      2.00000
     72     -15.3897      2.00000
     73     -15.1892      2.00000
     74     -15.1534      2.00000
     75     -15.0984      2.00000
     76     -15.0934      2.00000
     77     -15.0551      2.00000
     78     -15.0302      2.00000
     79     -14.9946      2.00000
     80     -14.9745      2.00000
     81     -14.9686      2.00000
     82     -14.9587      2.00000
     83     -14.9141      2.00000
     84     -14.8171      2.00000
     85     -14.7993      2.00000
     86     -14.6649      2.00000
     87     -14.1707      2.00000
     88     -14.1627      2.00000
     89     -14.0744      2.00000
     90     -14.0277      2.00000
     91     -14.0079      2.00000
     92     -13.9794      2.00000
     93     -13.8408      2.00000
     94     -13.8139      2.00000
     95     -13.8096      2.00000
     96     -13.8006      2.00000
     97     -13.7851      2.00000
     98     -13.7783      2.00000
     99     -13.7727      2.00000
    100     -13.7695      2.00000
    101     -13.7602      2.00000
    102     -13.7499      2.00000
    103     -13.7215      2.00000
    104     -13.7188      2.00000
    105     -13.3918      2.00000
    106     -13.3441      2.00000
    107     -12.9797      2.00000
    108     -12.8761      2.00000
    109     -12.8461      2.00000
    110     -12.8344      2.00000
    111     -12.6886      2.00000
    112     -12.6396      2.00000
    113     -12.5371      2.00000
    114     -12.3954      2.00000
    115     -12.3857      2.00000
    116     -12.2589      2.00000
    117     -12.1355      2.00000
    118     -12.0905      2.00000
    119     -11.7485      2.00000
    120     -11.7250      2.00000
    121     -11.6447      2.00000
    122     -11.6086      2.00000
    123     -11.5761      2.00000
    124     -11.2692      2.00000
    125     -11.2564      2.00000
    126     -11.2133      2.00000
    127     -11.1759      2.00000
    128     -11.1746      2.00000
    129     -11.1238      2.00000
    130     -11.1067      2.00000
    131     -11.0846      2.00000
    132     -10.9275      2.00000
    133     -10.8850      2.00000
    134     -10.7801      2.00000
    135     -10.6795      2.00000
    136     -10.6673      2.00000
    137     -10.6466      2.00000
    138     -10.5505      2.00000
    139     -10.4422      2.00000
    140     -10.4346      2.00000
    141     -10.3278      2.00000
    142     -10.2827      2.00000
    143     -10.2769      2.00000
    144     -10.2629      2.00000
    145     -10.2564      2.00000
    146      -9.9488      2.00000
    147      -9.9145      2.00000
    148      -9.8796      2.00000
    149      -9.4088      2.00000
    150      -9.3814      2.00000
    151      -9.3506      2.00000
    152      -9.3004      2.00000
    153      -9.2818      2.00000
    154      -9.2350      2.00000
    155      -9.0568      2.00000
    156      -9.0031      2.00000
    157      -8.9814      2.00000
    158      -8.9239      2.00000
    159      -8.8759      2.00000
    160      -8.8187      2.00000
    161      -8.7680      2.00000
    162      -8.7404      2.00000
    163      -8.6976      2.00000
    164      -8.6886      2.00000
    165      -8.6330      2.00000
    166      -8.5898      2.00000
    167      -8.5807      2.00000
    168      -8.5433      2.00000
    169      -8.5387      2.00000
    170      -8.5219      2.00000
    171      -8.4552      2.00000
    172      -8.3980      2.00000
    173      -8.3825      2.00000
    174      -8.3530      2.00000
    175      -8.2784      2.00000
    176      -8.2484      2.00000
    177      -8.1866      2.00000
    178      -8.1719      2.00000
    179      -8.1484      2.00000
    180      -8.0962      2.00000
    181      -8.0886      2.00000
    182      -8.0010      2.00000
    183      -7.9623      2.00000
    184      -7.9430      2.00000
    185      -7.9404      2.00000
    186      -7.8378      2.00000
    187      -7.8313      2.00000
    188      -7.7477      2.00000
    189      -7.7089      2.00000
    190      -7.6886      2.00000
    191      -7.6302      2.00000
    192      -7.5665      2.00000
    193      -7.5213      2.00000
    194      -7.5164      2.00000
    195      -7.5046      2.00000
    196      -7.4441      2.00000
    197      -7.4134      2.00000
    198      -7.3665      2.00000
    199      -7.3214      2.00000
    200      -7.1335      2.00000
    201      -7.0123      2.00000
    202      -6.9673      2.00000
    203      -6.8315      2.00000
    204      -6.8047      2.00000
    205      -6.6868      2.00000
    206      -6.6733      2.00000
    207      -6.6227      2.00000
    208      -6.6005      2.00000
    209      -6.5533      2.00000
    210      -6.4083      2.00000
    211      -6.3598      2.00000
    212      -6.3386      2.00000
    213      -6.2240      2.00000
    214      -6.1185      2.00000
    215      -6.0722      2.00000
    216      -5.9936      2.00000
    217      -5.9808      2.00000
    218      -5.6611      2.00000
    219      -5.6316      2.00000
    220      -5.5959      2.00000
    221      -5.5583      2.00000
    222      -5.5247      2.00000
    223      -5.5167      2.00000
    224      -5.4555      2.00000
    225      -5.4366      2.00000
    226      -5.4069      2.00000
    227      -5.3610      2.00000
    228      -5.3121      2.00000
    229      -5.3045      2.00000
    230      -5.2823      2.00000
    231      -5.2429      2.00000
    232      -5.2030      2.00000
    233      -5.0358      2.00000
    234      -4.9337      2.00000
    235      -4.9287      2.00000
    236      -4.9001      2.00000
    237      -4.8799      2.00000
    238      -4.8210      2.00000
    239      -4.7984      2.00000
    240      -4.7589      2.00000
    241      -4.7141      2.00000
    242      -4.6925      2.00000
    243      -4.6477      2.00000
    244      -4.6138      2.00000
    245      -4.6126      2.00000
    246      -4.5902      2.00000
    247      -4.5339      2.00000
    248      -4.4829      2.00000
    249      -4.4790      2.00000
    250      -4.4239      2.00000
    251      -4.3719      2.00000
    252      -4.3499      2.00000
    253      -4.2747      2.00000
    254      -4.2542      2.00000
    255      -4.2512      2.00000
    256      -4.2203      2.00000
    257      -4.1970      2.00000
    258      -4.1654      2.00000
    259      -4.0909      2.00000
    260      -3.8218      2.00000
    261      -3.6721      2.00000
    262      -3.5586      2.00000
    263      -3.4871      2.00000
    264      -3.4563      2.00000
    265      -3.3718      2.00000
    266      -3.2546      2.00000
    267      -3.1842      2.00000
    268      -3.1177      2.00000
    269      -2.6933      2.00000
    270      -2.6590      2.00000
    271      -2.5983      2.00000
    272      -2.5949      2.00000
    273      -2.5838      1.99998
    274      -2.5675      1.99989
    275      -2.5450      1.99876
    276      -2.5067      1.96805
    277      -2.5028      1.95835
    278      -2.4945      1.92850
    279      -2.4830      1.85996
    280      -2.4561      1.52558
    281      -2.4313      1.01092
    282      -2.4189      0.73662
    283      -1.6566      0.00000
    284      -1.6278      0.00000
    285      -1.5449      0.00000
    286      -1.5245      0.00000
    287      -0.3825      0.00000
    288      -0.3368      0.00000
    289      -0.0247      0.00000
    290       0.1110      0.00000
    291       0.3694      0.00000
    292       0.5230      0.00000
    293       0.5688      0.00000
    294       0.6709      0.00000
    295       0.8484      0.00000
    296       0.9809      0.00000
    297       1.0369      0.00000
    298       1.1227      0.00000
    299       1.1459      0.00000
    300       1.2270      0.00000
    301       1.3805      0.00000
    302       1.5125      0.00000
    303       1.5503      0.00000
    304       1.8249      0.00000
    305       1.8423      0.00000
    306       1.8505      0.00000
    307       2.0005      0.00000
    308       2.0383      0.00000
    309       2.0862      0.00000
    310       2.1093      0.00000
    311       2.1653      0.00000
    312       2.2589      0.00000
    313       2.3040      0.00000
    314       2.4167      0.00000
    315       2.4659      0.00000
    316       2.4800      0.00000
    317       2.5761      0.00000
    318       2.6258      0.00000
    319       2.6707      0.00000
    320       2.6886      0.00000
    321       2.7888      0.00000
    322       2.8390      0.00000
    323       2.8433      0.00000
    324       3.0095      0.00000
    325       3.0137      0.00000
    326       3.0405      0.00000
    327       3.0732      0.00000
    328       3.1587      0.00000
    329       3.1614      0.00000
    330       3.1719      0.00000
    331       3.2573      0.00000
    332       3.2667      0.00000
    333       3.2719      0.00000
    334       3.3142      0.00000
    335       3.3173      0.00000
    336       3.3962      0.00000
    337       3.4477      0.00000
    338       3.4505      0.00000
    339       3.4701      0.00000
    340       3.5561      0.00000
    341       3.5720      0.00000
    342       3.6008      0.00000
    343       3.6068      0.00000
    344       3.6634      0.00000
    345       3.6838      0.00000
    346       3.7007      0.00000
    347       3.7280      0.00000
    348       3.7794      0.00000
    349       3.7987      0.00000
    350       3.8278      0.00000
    351       3.8588      0.00000
    352       3.9394      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.650  -0.339   0.000  -0.009  -0.000   0.000  -0.008  -0.000
 -0.339  -1.836   0.000  -0.011  -0.000   0.000  -0.010  -0.000
  0.000   0.000 -17.331  -0.000   0.000 -17.064  -0.000   0.000
 -0.009  -0.011  -0.000 -17.339  -0.003  -0.000 -17.072  -0.003
 -0.000  -0.000   0.000  -0.003 -17.340   0.000  -0.003 -17.073
  0.000   0.000 -17.064  -0.000   0.000 -16.794  -0.000   0.000
 -0.008  -0.010  -0.000 -17.072  -0.003  -0.000 -16.802  -0.003
 -0.000  -0.000   0.000  -0.003 -17.073   0.000  -0.003 -16.803
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.010   0.000  -0.000  -0.010   0.000  -0.000
 -0.002  -0.000  -0.000  -0.012   0.000  -0.000  -0.011   0.000
 -0.002  -0.000  -0.000  -0.000  -0.010  -0.000  -0.000  -0.010
 -0.004  -0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.160  -0.000   0.000   0.163   0.000   0.000   0.000   0.001   0.002   0.002
 -0.006   0.231   0.000   0.290   0.013   0.000  -0.201  -0.013   0.000   0.000  -0.003  -0.011  -0.010
  0.000   0.000   3.818   0.000   0.000  -1.761   0.000   0.000  -0.027   0.071   0.000   0.000   0.000
 -0.160   0.290   0.000   3.110  -0.357   0.000  -1.158   0.319   0.000   0.000   0.078  -0.036  -0.021
 -0.000   0.013   0.000  -0.357   2.996   0.000   0.319  -1.048   0.000   0.000  -0.026   0.021   0.044
  0.000   0.000  -1.761   0.000   0.000   1.719   0.000   0.000   0.023  -0.047   0.000   0.000   0.000
  0.163  -0.201   0.000  -1.158   0.319   0.000   1.215  -0.282   0.000   0.000  -0.052   0.032   0.018
  0.000  -0.013   0.000   0.319  -1.048   0.000  -0.282   1.108   0.000   0.000   0.023  -0.003  -0.038
  0.000   0.000  -0.027   0.000   0.000   0.023   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.071   0.000   0.000  -0.047   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.001  -0.003   0.000   0.078  -0.026   0.000  -0.052   0.023   0.000   0.000   0.008  -0.002   0.001
  0.002  -0.011   0.000  -0.036   0.021   0.000   0.032  -0.003   0.000   0.000  -0.002   0.003   0.000
  0.002  -0.010   0.000  -0.021   0.044   0.000   0.018  -0.038   0.000   0.000   0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193109
  Edisp (eV):   -9.55637

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  112854.17280112107.34704************    -0.00000     0.00000   255.49861
  Hartree121982.22995121660.73558************    -0.00000    -0.00000   204.71237
  E(xc)   -2502.49747 -2504.81717 -2500.46214     0.00000    -0.00000     0.84576
  Local  ************************227915.33751    -0.00000     0.00000  -451.09626
  n-local  -660.40499  -665.37186  -677.59595     0.00000     0.00000    -1.87785
  augment   150.72661   162.26703   156.35210    -0.00000    -0.00000    -0.30559
  Kinetic 10170.46371 10328.20523 10204.81722     0.00000     0.00000    -7.21591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.51988   -11.66408    -8.35172     0.00000     0.00000     0.21904
  -------------------------------------------------------------------------------------
  Total      17.47154     8.10278    11.85212     0.00000     0.00000     0.78017
  in kB       7.59737     3.52343     5.15381     0.00000     0.00000     0.33925
  external pressure =        5.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.888E+02 -.885E-12 0.623E+03   -.892E+02 0.497E-13 -.627E+03   0.309E-01 0.000E+00 0.388E+01   0.366E+00 -.763E-12 -.311E+00
   -.546E+02 -.365E-11 0.858E+02   0.559E+02 0.103E-13 -.896E+02   -.118E+01 0.000E+00 0.304E+01   -.317E-01 -.312E-12 0.654E+00
   0.660E+02 -.514E+02 0.915E+01   -.667E+02 0.516E+02 -.143E+02   0.305E+00 0.196E+00 0.352E+01   0.256E+00 -.374E+00 0.127E+01
   0.660E+02 0.514E+02 0.915E+01   -.667E+02 -.516E+02 -.143E+02   0.305E+00 -.196E+00 0.352E+01   0.256E+00 0.374E+00 0.127E+01
   -.621E+02 -.110E-11 0.870E+02   0.626E+02 -.134E-14 -.915E+02   -.349E+00 0.000E+00 0.354E+01   -.651E-01 0.534E-12 0.842E+00
   0.884E+02 -.221E-11 0.631E+03   -.876E+02 -.107E-13 -.637E+03   -.514E-01 0.000E+00 0.402E+01   -.624E+00 0.245E-12 0.173E+01
   -.551E+02 -.832E+02 0.664E+03   0.564E+02 0.818E+02 -.669E+03   -.224E+00 0.417E+00 0.381E+01   -.907E+00 0.105E+01 0.678E+00
   -.551E+02 0.832E+02 0.664E+03   0.564E+02 -.818E+02 -.669E+03   -.224E+00 -.417E+00 0.381E+01   -.907E+00 -.105E+01 0.678E+00
   -.827E-01 -.233E+01 0.760E+02   0.326E+00 0.163E+01 -.786E+02   -.117E+00 0.421E+00 0.235E+01   0.298E-01 -.114E+00 0.810E-01
   -.827E-01 0.233E+01 0.760E+02   0.326E+00 -.163E+01 -.786E+02   -.117E+00 -.421E+00 0.235E+01   0.298E-01 0.114E+00 0.810E-01
   -.113E+02 -.655E+01 -.304E+03   0.109E+02 0.637E+01 0.300E+03   0.475E+00 0.267E+00 0.394E+01   0.330E-02 -.847E-01 0.128E+00
   -.113E+02 0.655E+01 -.304E+03   0.109E+02 -.637E+01 0.300E+03   0.475E+00 -.267E+00 0.394E+01   0.330E-02 0.847E-01 0.128E+00
   0.129E+02 -.213E-12 -.312E+03   -.135E+02 -.658E-14 0.309E+03   0.402E+00 0.000E+00 0.246E+01   -.252E-01 0.211E-12 0.142E+00
   0.181E+02 -.241E-12 -.311E+03   -.184E+02 0.130E-13 0.308E+03   0.370E+00 0.000E+00 0.268E+01   -.726E-01 -.360E-13 0.169E+00
   -.466E+01 0.113E+02 -.305E+03   0.403E+01 -.103E+02 0.301E+03   0.555E+00 -.106E+01 0.394E+01   -.215E-02 -.298E-01 0.122E+00
   -.466E+01 -.113E+02 -.305E+03   0.403E+01 0.103E+02 0.301E+03   0.555E+00 0.106E+01 0.394E+01   -.215E-02 0.298E-01 0.122E+00
   -.791E+01 0.134E+00 -.465E+03   0.718E+01 -.110E+01 0.460E+03   0.340E+00 0.829E+00 0.678E+01   0.197E-01 -.795E-01 0.497E+00
   -.791E+01 -.134E+00 -.465E+03   0.718E+01 0.110E+01 0.460E+03   0.340E+00 -.829E+00 0.678E+01   0.197E-01 0.795E-01 0.497E+00
   -.348E+01 -.627E+00 -.455E+03   0.365E+01 0.177E+01 0.447E+03   -.459E+00 -.915E+00 0.696E+01   -.811E-01 -.251E+00 0.578E+00
   -.348E+01 0.627E+00 -.455E+03   0.365E+01 -.177E+01 0.447E+03   -.459E+00 0.915E+00 0.696E+01   -.811E-01 0.251E+00 0.578E+00
   0.101E+02 0.538E+01 0.825E+03   -.104E+02 -.595E+01 -.828E+03   0.354E+00 0.269E+00 0.448E+01   -.869E-01 0.533E+00 -.346E+00
   0.101E+02 -.538E+01 0.825E+03   -.104E+02 0.595E+01 -.828E+03   0.354E+00 -.269E+00 0.448E+01   -.869E-01 -.533E+00 -.346E+00
   -.885E+01 0.439E+01 0.787E+03   0.798E+01 -.499E+01 -.790E+03   0.192E+00 0.199E+00 0.284E+01   0.333E+00 0.540E+00 0.613E+00
   -.885E+01 -.439E+01 0.787E+03   0.798E+01 0.499E+01 -.790E+03   0.192E+00 -.199E+00 0.284E+01   0.333E+00 -.540E+00 0.613E+00
   0.646E+02 -.185E-12 0.464E+01   -.649E+02 0.231E-13 -.584E+01   0.381E+00 0.000E+00 0.825E+00   -.755E-01 -.369E-12 0.457E+00
   -.699E+02 0.377E-12 -.360E+03   0.703E+02 -.157E-14 0.359E+03   -.541E+00 0.000E+00 0.754E+00   0.792E-01 -.469E-12 0.500E+00
   -.258E+02 -.824E+02 -.152E+03   0.265E+02 0.829E+02 0.150E+03   -.438E+00 -.374E+00 0.102E+01   -.149E+00 -.133E+00 0.840E+00
   -.258E+02 0.824E+02 -.152E+03   0.265E+02 -.829E+02 0.150E+03   -.438E+00 0.374E+00 0.102E+01   -.149E+00 0.133E+00 0.840E+00
   -.436E+02 0.672E-12 0.475E+03   0.432E+02 -.169E-13 -.477E+03   0.152E-01 0.000E+00 0.151E+01   0.490E+00 0.476E-13 0.906E+00
   0.540E+02 0.234E-11 0.838E+03   -.539E+02 -.622E-14 -.840E+03   0.341E+00 0.000E+00 0.154E+01   -.405E+00 0.246E-12 0.433E+00
   0.201E+02 -.816E+02 0.632E+03   -.207E+02 0.811E+02 -.634E+03   0.166E+00 -.599E-01 0.150E+01   0.298E+00 0.546E+00 0.398E+00
   0.201E+02 0.816E+02 0.632E+03   -.207E+02 -.811E+02 -.634E+03   0.166E+00 0.599E-01 0.150E+01   0.298E+00 -.546E+00 0.398E+00
   -.788E+02 -.206E+03 -.672E+03   0.914E+02 0.242E+03 0.681E+03   -.128E+02 -.361E+02 -.102E+02   -.448E-01 -.172E+00 0.514E+00
   -.788E+02 0.206E+03 -.672E+03   0.914E+02 -.242E+03 0.681E+03   -.128E+02 0.361E+02 -.102E+02   -.448E-01 0.172E+00 0.514E+00
   -.919E+02 0.209E+03 -.670E+03   0.106E+03 -.244E+03 0.680E+03   -.140E+02 0.352E+02 -.107E+02   0.298E-01 -.177E+00 0.454E+00
   -.919E+02 -.209E+03 -.670E+03   0.106E+03 0.244E+03 0.680E+03   -.140E+02 -.352E+02 -.107E+02   0.298E-01 0.177E+00 0.454E+00
   0.217E+03 0.102E+02 -.634E+03   -.255E+03 -.748E+01 0.640E+03   0.385E+02 -.223E+01 -.734E+01   0.247E-01 -.288E-01 0.519E+00
   0.217E+03 -.102E+02 -.634E+03   -.255E+03 0.748E+01 0.640E+03   0.385E+02 0.223E+01 -.734E+01   0.247E-01 0.288E-01 0.519E+00
   -.840E+02 -.181E+03 -.653E+03   0.100E+03 0.212E+03 0.663E+03   -.162E+02 -.309E+02 -.110E+02   -.437E-01 -.840E-03 0.550E+00
   -.840E+02 0.181E+03 -.653E+03   0.100E+03 -.212E+03 0.663E+03   -.162E+02 0.309E+02 -.110E+02   -.437E-01 0.840E-03 0.550E+00
   -.797E+02 0.171E+03 -.665E+03   0.964E+02 -.201E+03 0.676E+03   -.163E+02 0.305E+02 -.116E+02   -.169E+00 -.216E+00 0.644E+00
   -.797E+02 -.171E+03 -.665E+03   0.964E+02 0.201E+03 0.676E+03   -.163E+02 -.305E+02 -.116E+02   -.169E+00 0.216E+00 0.644E+00
   0.206E+03 -.528E+01 -.617E+03   -.243E+03 0.216E+01 0.622E+03   0.374E+02 0.316E+01 -.572E+01   -.536E-01 -.314E+00 0.583E+00
   0.206E+03 0.528E+01 -.617E+03   -.243E+03 -.216E+01 0.622E+03   0.374E+02 -.316E+01 -.572E+01   -.536E-01 0.314E+00 0.583E+00
   -.201E+02 -.424E+02 0.972E+02   0.208E+02 0.467E+02 -.151E+03   -.534E+00 -.399E+01 0.518E+02   0.644E-01 -.146E+00 0.541E+00
   -.201E+02 0.424E+02 0.972E+02   0.208E+02 -.467E+02 -.151E+03   -.534E+00 0.399E+01 0.518E+02   0.644E-01 0.146E+00 0.541E+00
   -.193E+02 0.134E+02 0.128E+03   0.225E+02 -.144E+02 -.182E+03   -.279E+01 0.113E+01 0.534E+02   -.713E-01 -.268E+00 0.580E+00
   -.193E+02 -.134E+02 0.128E+03   0.225E+02 0.144E+02 -.182E+03   -.279E+01 -.113E+01 0.534E+02   -.713E-01 0.268E+00 0.580E+00
   0.644E+02 0.287E-11 -.676E+03   -.375E+02 -.203E-13 0.685E+03   -.272E+02 0.000E+00 -.977E+01   0.122E+00 -.198E-12 0.924E+00
   -.425E+01 0.551E+02 0.502E+01   0.801E+01 -.209E+02 -.131E+00   -.342E+01 -.336E+02 -.483E+01   0.159E+00 -.246E+00 0.389E+00
   -.425E+01 -.551E+02 0.502E+01   0.801E+01 0.209E+02 -.131E+00   -.342E+01 0.336E+02 -.483E+01   0.159E+00 0.246E+00 0.389E+00
   -.111E+03 -.379E+02 -.791E+03   0.128E+03 0.322E+02 0.819E+03   -.177E+02 0.583E+01 -.293E+02   -.327E-01 -.114E+00 0.434E+00
   -.111E+03 0.379E+02 -.791E+03   0.128E+03 -.322E+02 0.819E+03   -.177E+02 -.583E+01 -.293E+02   -.327E-01 0.114E+00 0.434E+00
   -.712E+02 0.274E+02 -.798E+03   0.712E+02 -.181E+02 0.832E+03   0.539E-02 -.919E+01 -.347E+02   0.468E-02 -.155E+00 0.379E+00
   -.712E+02 -.274E+02 -.798E+03   0.712E+02 0.181E+02 0.832E+03   0.539E-02 0.919E+01 -.347E+02   0.468E-02 0.155E+00 0.379E+00
   0.205E+02 0.269E+02 -.439E+01   -.353E+02 -.372E+01 -.210E+02   0.148E+02 -.229E+02 0.249E+02   -.768E-01 -.243E+00 0.380E+00
   0.205E+02 -.269E+02 -.439E+01   -.353E+02 0.372E+01 -.210E+02   0.148E+02 0.229E+02 0.249E+02   -.768E-01 0.243E+00 0.380E+00
   -.207E+02 -.101E-11 0.689E+03   -.405E+01 -.888E-14 -.729E+03   0.249E+02 0.000E+00 0.402E+02   -.346E+00 -.479E-12 0.106E+00
   0.111E+03 -.217E+03 0.986E+03   -.136E+03 0.252E+03 -.101E+04   0.258E+02 -.364E+02 0.211E+02   -.660E+00 0.126E+01 -.198E+00
   0.111E+03 0.217E+03 0.986E+03   -.136E+03 -.252E+03 -.101E+04   0.258E+02 0.364E+02 0.211E+02   -.660E+00 -.126E+01 -.198E+00
   0.134E+03 0.236E+03 0.957E+03   -.162E+03 -.276E+03 -.973E+03   0.281E+02 0.391E+02 0.155E+02   0.533E+00 0.866E+00 0.540E-01
   0.134E+03 -.236E+03 0.957E+03   -.162E+03 0.276E+03 -.973E+03   0.281E+02 -.391E+02 0.155E+02   0.533E+00 -.866E+00 0.540E-01
   -.239E+03 0.118E+02 0.961E+03   0.287E+03 -.181E+02 -.977E+03   -.468E+02 0.574E+01 0.150E+02   -.941E+00 0.670E+00 0.565E-01
   -.239E+03 -.118E+02 0.961E+03   0.287E+03 0.181E+02 -.977E+03   -.468E+02 -.574E+01 0.150E+02   -.941E+00 -.670E+00 0.565E-01
   0.127E+03 -.219E+03 0.973E+03   -.146E+03 0.262E+03 -.992E+03   0.184E+02 -.431E+02 0.176E+02   0.259E+00 0.104E+00 0.105E+00
   0.127E+03 0.219E+03 0.973E+03   -.146E+03 -.262E+03 -.992E+03   0.184E+02 0.431E+02 0.176E+02   0.259E+00 -.104E+00 0.105E+00
   0.102E+03 0.222E+03 0.989E+03   -.118E+03 -.263E+03 -.101E+04   0.162E+02 0.410E+02 0.227E+02   -.350E+00 -.206E+00 -.296E+00
   0.102E+03 -.222E+03 0.989E+03   -.118E+03 0.263E+03 -.101E+04   0.162E+02 -.410E+02 0.227E+02   -.350E+00 0.206E+00 -.296E+00
   -.255E+03 -.385E+01 0.934E+03   0.298E+03 0.858E+01 -.950E+03   -.446E+02 -.536E+01 0.168E+02   0.133E+01 0.640E+00 -.560E-01
   -.255E+03 0.385E+01 0.934E+03   0.298E+03 -.858E+01 -.950E+03   -.446E+02 0.536E+01 0.168E+02   0.133E+01 -.640E+00 -.560E-01
   0.119E+02 -.564E+02 0.314E+03   -.103E+02 0.657E+02 -.282E+03   -.162E+01 -.996E+01 -.308E+02   -.239E-01 0.395E+00 -.395E+00
   0.119E+02 0.564E+02 0.314E+03   -.103E+02 -.657E+02 -.282E+03   -.162E+01 0.996E+01 -.308E+02   -.239E-01 -.395E+00 -.395E+00
   0.502E+02 0.269E+02 0.293E+03   -.547E+02 -.282E+02 -.255E+03   0.452E+01 0.889E+00 -.390E+02   -.430E-01 0.386E+00 0.140E+01
   0.502E+02 -.269E+02 0.293E+03   -.547E+02 0.282E+02 -.255E+03   0.452E+01 -.889E+00 -.390E+02   -.430E-01 -.386E+00 0.140E+01
   0.141E+02 0.150E-11 -.924E+03   -.458E+02 -.462E-14 0.904E+03   0.320E+02 0.000E+00 0.192E+02   -.417E+00 0.165E-12 0.226E+00
   0.422E+02 -.765E-12 -.716E+03   -.137E+02 -.510E-14 0.717E+03   -.283E+02 0.000E+00 -.642E+00   0.942E-01 0.751E-12 0.690E+00
   -.465E+01 -.103E-11 -.928E+03   -.300E+02 -.106E-13 0.914E+03   0.347E+02 0.000E+00 0.139E+02   -.174E+00 0.522E-12 0.279E+00
   -.113E+02 0.457E+02 0.390E+03   -.518E+01 -.187E+02 -.395E+03   0.169E+02 -.275E+02 0.465E+01   -.288E+00 0.332E+00 0.392E+00
   -.113E+02 -.457E+02 0.390E+03   -.518E+01 0.187E+02 -.395E+03   0.169E+02 0.275E+02 0.465E+01   -.288E+00 -.332E+00 0.392E+00
   0.552E+02 0.443E+01 -.885E+03   -.607E+02 -.196E+02 0.853E+03   0.544E+01 0.150E+02 0.320E+02   0.126E+00 0.706E-01 0.292E+00
   0.552E+02 -.443E+01 -.885E+03   -.607E+02 0.196E+02 0.853E+03   0.544E+01 -.150E+02 0.320E+02   0.126E+00 -.706E-01 0.292E+00
   0.196E+02 0.664E+01 -.880E+03   -.136E+02 0.108E+02 0.851E+03   -.618E+01 -.171E+02 0.293E+02   0.316E+00 -.446E+00 0.372E+00
   0.196E+02 -.664E+01 -.880E+03   -.136E+02 -.108E+02 0.851E+03   -.618E+01 0.171E+02 0.293E+02   0.316E+00 0.446E+00 0.372E+00
   -.426E+02 0.341E+02 0.435E+03   0.470E+02 -.132E+02 -.415E+03   -.505E+01 -.216E+02 -.210E+02   0.594E+00 0.416E+00 0.519E+00
   -.426E+02 -.341E+02 0.435E+03   0.470E+02 0.132E+02 -.415E+03   -.505E+01 0.216E+02 -.210E+02   0.594E+00 -.416E+00 0.519E+00
   0.607E+02 -.565E-13 -.220E+03   -.415E+02 0.533E-14 0.241E+03   -.194E+02 0.000E+00 -.208E+02   0.981E-01 0.431E-12 0.781E+00
   0.227E+02 0.146E-12 -.148E+02   -.233E+02 0.512E-14 0.890E+01   0.490E+00 0.000E+00 0.596E+01   0.504E-02 -.502E-13 0.117E+00
   0.847E+02 -.474E-13 -.146E+03   -.922E+02 -.334E-14 0.149E+03   0.759E+01 0.000E+00 -.322E+01   0.606E-01 -.275E-13 0.113E+00
   0.341E+02 0.284E+02 0.729E+02   -.381E+02 -.302E+02 -.776E+02   0.361E+01 0.177E+01 0.436E+01   0.400E-01 -.535E-01 0.618E-01
   0.341E+02 -.284E+02 0.729E+02   -.381E+02 0.302E+02 -.776E+02   0.361E+01 -.177E+01 0.436E+01   0.400E-01 0.535E-01 0.618E-01
   -.207E+02 0.725E+02 -.484E+02   0.228E+02 -.793E+02 0.522E+02   -.198E+01 0.674E+01 -.387E+01   0.174E-01 -.279E-01 0.600E-01
   -.207E+02 -.725E+02 -.484E+02   0.228E+02 0.793E+02 0.522E+02   -.198E+01 -.674E+01 -.387E+01   0.174E-01 0.279E-01 0.600E-01
   -.423E+02 -.160E+02 -.443E+02   0.453E+02 0.163E+02 0.395E+02   -.297E+01 -.212E+00 0.486E+01   -.645E-02 -.180E-01 0.862E-01
   -.423E+02 0.160E+02 -.443E+02   0.453E+02 -.163E+02 0.395E+02   -.297E+01 0.212E+00 0.486E+01   -.645E-02 0.180E-01 0.862E-01
   0.261E+02 -.393E+02 -.941E+02   -.320E+02 0.425E+02 0.922E+02   0.612E+01 -.349E+01 0.211E+01   -.881E-02 -.109E-01 0.761E-01
   0.261E+02 0.393E+02 -.941E+02   -.320E+02 -.425E+02 0.922E+02   0.612E+01 0.349E+01 0.211E+01   -.881E-02 0.109E-01 0.761E-01
   -.650E+02 0.188E+02 -.575E+02   0.709E+02 -.194E+02 0.528E+02   -.618E+01 0.554E+00 0.492E+01   0.104E-01 -.244E-01 0.702E-01
   -.650E+02 -.188E+02 -.575E+02   0.709E+02 0.194E+02 0.528E+02   -.618E+01 -.554E+00 0.492E+01   0.104E-01 0.244E-01 0.702E-01
   0.236E+02 0.433E+02 -.750E+02   -.286E+02 -.470E+02 0.717E+02   0.523E+01 0.399E+01 0.348E+01   -.107E-01 -.249E-01 0.742E-01
   0.236E+02 -.433E+02 -.750E+02   -.286E+02 0.470E+02 0.717E+02   0.523E+01 -.399E+01 0.348E+01   -.107E-01 0.249E-01 0.742E-01
   -.108E+01 0.788E+02 0.861E+01   0.196E+01 -.866E+02 -.982E+01   -.896E+00 0.767E+01 0.107E+01   -.110E-01 -.333E-01 0.571E-01
   -.108E+01 -.788E+02 0.861E+01   0.196E+01 0.866E+02 -.982E+01   -.896E+00 -.767E+01 0.107E+01   -.110E-01 0.333E-01 0.571E-01
   -.211E+02 -.113E+02 -.875E+02   0.248E+02 0.130E+02 0.947E+02   -.359E+01 -.169E+01 -.734E+01   -.897E-02 -.380E-01 0.796E-01
   -.211E+02 0.113E+02 -.875E+02   0.248E+02 -.130E+02 0.947E+02   -.359E+01 0.169E+01 -.734E+01   -.897E-02 0.380E-01 0.796E-01
   0.252E+02 0.106E-13 0.800E+01   -.284E+02 0.338E-15 -.425E+00   0.326E+01 0.000E+00 -.747E+01   -.435E-01 -.676E-13 0.262E-01
   -.803E+02 -.103E-12 0.113E+03   0.888E+02 0.783E-14 -.113E+03   -.830E+01 0.000E+00 0.542E-01   -.280E-01 -.548E-13 0.304E-01
   -.971E+01 0.177E-13 -.233E+03   0.105E+02 -.707E-15 0.242E+03   -.796E+00 0.000E+00 -.838E+01   -.531E-01 0.292E-13 -.258E-01
   -.819E+02 -.496E-13 -.118E+03   0.893E+02 0.497E-15 0.114E+03   -.743E+01 0.000E+00 0.344E+01   -.309E-01 0.551E-14 0.461E-01
   0.239E+02 -.478E-13 -.426E+02   -.259E+02 -.195E-15 0.367E+02   0.160E+01 0.000E+00 0.528E+01   0.135E-01 0.110E-12 0.114E+00
   -.255E+02 -.540E-13 -.233E+03   0.276E+02 -.159E-14 0.241E+03   -.217E+01 0.000E+00 -.821E+01   -.230E-01 0.365E-13 0.179E-02
   0.780E+02 0.162E-12 -.174E+03   -.848E+02 -.133E-14 0.178E+03   0.672E+01 0.000E+00 -.489E+01   0.347E-01 0.746E-13 0.838E-01
   -.812E+02 -.178E-12 -.102E+03   0.882E+02 -.141E-16 0.974E+02   -.696E+01 0.000E+00 0.449E+01   -.154E-01 0.778E-13 0.565E-01
   -.569E+02 0.248E+02 -.246E+01   0.627E+02 -.267E+02 0.716E+01   -.585E+01 0.182E+01 -.489E+01   -.558E-01 0.409E-01 0.977E-01
   -.569E+02 -.248E+02 -.246E+01   0.627E+02 0.267E+02 0.716E+01   -.585E+01 -.182E+01 -.489E+01   -.558E-01 -.409E-01 0.977E-01
   0.661E+01 0.551E+02 0.137E+03   -.722E+01 -.603E+02 -.142E+03   0.739E+00 0.521E+01 0.471E+01   -.552E-01 0.501E-01 0.632E-01
   0.661E+01 -.551E+02 0.137E+03   -.722E+01 0.603E+02 -.142E+03   0.739E+00 -.521E+01 0.471E+01   -.552E-01 -.501E-01 0.632E-01
   0.565E+02 -.822E+01 -.212E+03   -.614E+02 0.877E+01 0.217E+03   0.510E+01 -.698E+00 -.608E+01   0.207E-01 -.219E-03 0.664E-02
   0.565E+02 0.822E+01 -.212E+03   -.614E+02 -.877E+01 0.217E+03   0.510E+01 0.698E+00 -.608E+01   0.207E-01 0.219E-03 0.664E-02
   -.514E+02 -.475E+02 -.173E+03   0.570E+02 0.523E+02 0.174E+03   -.554E+01 -.475E+01 -.129E+01   0.131E-01 0.142E-01 0.341E-01
   -.514E+02 0.475E+02 -.173E+03   0.570E+02 -.523E+02 0.174E+03   -.554E+01 0.475E+01 -.129E+01   0.131E-01 -.142E-01 0.341E-01
   0.690E+02 0.113E+02 -.193E+03   -.757E+02 -.119E+02 0.197E+03   0.683E+01 0.750E+00 -.400E+01   0.559E-01 -.441E-01 0.131E-01
   0.690E+02 -.113E+02 -.193E+03   -.757E+02 0.119E+02 0.197E+03   0.683E+01 -.750E+00 -.400E+01   0.559E-01 0.441E-01 0.131E-01
   -.451E+02 0.518E+02 -.184E+03   0.496E+02 -.565E+02 0.186E+03   -.472E+01 0.491E+01 -.263E+01   0.373E-01 -.581E-01 0.215E-01
   -.451E+02 -.518E+02 -.184E+03   0.496E+02 0.565E+02 0.186E+03   -.472E+01 -.491E+01 -.263E+01   0.373E-01 0.581E-01 0.215E-01
   -.781E+01 0.828E+02 0.778E+02   0.740E+01 -.903E+02 -.778E+02   0.330E+00 0.762E+01 -.243E+00   0.917E-01 0.353E-01 0.105E+00
   -.781E+01 -.828E+02 0.778E+02   0.740E+01 0.903E+02 -.778E+02   0.330E+00 -.762E+01 -.243E+00   0.917E-01 -.353E-01 0.105E+00
   0.771E+01 -.108E+02 0.157E+03   -.104E+02 0.123E+02 -.164E+03   0.239E+01 -.167E+01 0.670E+01   0.189E+00 0.110E+00 0.988E-01
   0.771E+01 0.108E+02 0.157E+03   -.104E+02 -.123E+02 -.164E+03   0.239E+01 0.167E+01 0.670E+01   0.189E+00 -.110E+00 0.988E-01
   -.172E+02 0.158E-12 0.492E+02   0.200E+02 0.339E-14 -.550E+02   -.270E+01 0.000E+00 0.547E+01   0.286E-01 0.404E-13 0.140E+00
   0.827E+02 -.379E-12 -.305E+02   -.911E+02 -.327E-14 0.298E+02   0.818E+01 0.000E+00 0.581E+00   0.673E-02 0.547E-13 0.132E+00
 -----------------------------------------------------------------------------------------------
   -.513E+02 0.380E-10 -.360E+03   0.611E-12 -.877E-14 0.817E-13   0.511E+02 0.000E+00 0.322E+03   0.317E+00 0.129E-11 0.375E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35326      8.02780      2.83998        -0.065478      0.000000     -0.287191
      4.73067      8.02780      5.12409         0.009153      0.000000     -0.036565
      5.58951     12.97408      5.01708        -0.111173     -0.028940     -0.256754
      5.58951      3.08152      5.01708        -0.111173      0.028940     -0.256754
      0.05191      0.00000      5.05496         0.066824      0.000000     -0.019295
      3.70197      0.00000      2.79838         0.050011      0.000000     -0.244796
      2.80409      4.96704      2.87806         0.028315      0.079869     -0.209808
      2.80409     11.08856      2.87806         0.028315     -0.079869     -0.209808
      8.98621     11.98670      3.97221         0.145528     -0.382132     -0.237648
      8.98621      4.06890      3.97221         0.145528      0.382132     -0.237648
      1.24585     11.96056      8.79364         0.055859     -0.036303     -0.006872
      1.24585      4.09504      8.79364         0.055859      0.036303     -0.006872
      8.36016      0.00000      8.97895        -0.231591      0.000000      0.141771
      3.55145      8.02780      8.96535        -0.060304      0.000000      0.017162
      6.02904     12.13654      8.86447        -0.062387     -0.100361      0.035971
      6.02904      3.91906      8.86447        -0.062387      0.100361      0.035971
      8.47329     13.33234      7.21937        -0.398763     -0.213252      1.505936
      8.47329      2.72326      7.21937        -0.398763      0.213252      1.505936
      3.73690     10.76047      7.21307        -0.386125     -0.037872     -0.298448
      3.73690      5.29513      7.21307        -0.386125      0.037872     -0.298448
      9.52407      5.31339      1.09267         0.021772      0.229620      1.191694
      9.52407     10.74221      1.09267         0.021772     -0.229620      1.191694
      4.68825      2.74225      1.18710        -0.332799      0.146569      0.417550
      4.68825     13.31335      1.18710        -0.332799     -0.146569      0.417550
      1.48009      8.02780      5.24627         0.083614      0.000000      0.059771
      7.66128      8.02780      6.54386        -0.073152      0.000000      0.333932
      2.78305     14.24848      5.76982        -0.008366     -0.021437      0.075581
      2.78305      1.80712      5.76982        -0.008366      0.021437      0.075581
      6.88995      0.00000      3.58180         0.120712      0.000000     -0.062793
      0.71649      0.00000      2.22944        -0.008841      0.000000     -0.085487
      5.69559      6.19555      2.99438        -0.136537     -0.025212     -0.135288
      5.69559      9.86005      2.99438        -0.136537      0.025212     -0.135288
      4.47994     11.91372      7.80613        -0.241620     -0.163965      0.005795
      4.47994      4.14188      7.80613        -0.241620      0.163965      0.005795
      9.23909     12.18326      7.79931        -0.332023      0.145282     -0.232972
      9.23909      3.87234      7.79931        -0.332023     -0.145282     -0.232972
      7.07768     13.17848      7.71434         0.269151      0.471178     -0.369827
      7.07768      2.87712      7.71434         0.269151     -0.471178     -0.369827
      9.03101     14.60477      7.82247         0.182042     -0.207359     -0.191020
      9.03101      1.45083      7.82247         0.182042      0.207359     -0.191020
      4.27291      9.48880      7.84326         0.252982      0.286872     -0.040294
      4.27291      6.56680      7.84326         0.252982     -0.286872     -0.040294
      2.31067     10.90555      7.64409         0.213368     -0.281269      0.025945
      2.31067      5.15005      7.64409         0.213368      0.281269      0.025945
      8.51392     13.39547      5.80020         0.257017      0.129655     -1.326574
      8.51392      2.66013      5.80020         0.257017     -0.129655     -1.326574
      3.83720     10.72186      5.77892         0.240427     -0.052823     -0.019328
      3.83720      5.33374      5.77892         0.240427      0.052823     -0.019328
      1.72923      8.02780      8.17470        -0.200528      0.000000     -0.206971
      7.47656     10.81551      4.94562         0.544304      0.326168      0.479680
      7.47656      5.24009      4.94562         0.544304     -0.326168      0.479680
      1.96126     13.82516      8.47712        -0.235189      0.031829     -0.022604
      1.96126      2.23044      8.47712        -0.235189     -0.031829     -0.022604
      6.83253     10.26761      8.60809        -0.023060     -0.011776     -0.369553
      6.83253      5.78799      8.60809        -0.023060      0.011776     -0.369553
      0.78696     11.03062      5.23746        -0.082432      0.065149     -0.074855
      0.78696      5.02498      5.23746        -0.082432     -0.065149     -0.074855
      2.88035      8.02780      2.33262        -0.248254      0.000000     -0.101616
      3.88795      3.86420      0.64532         0.249642     -0.115524      0.055467
      3.88795     12.19140      0.64532         0.249642      0.115524      0.055467
      8.69689      4.16433      0.70045         0.060379     -0.020825     -0.260095
      8.69689     11.89127      0.70045         0.060379      0.020825     -0.260095
      1.34021      5.12838      0.73278        -0.177541      0.042555     -0.598410
      1.34021     10.92722      0.73278        -0.177541     -0.042555     -0.598410
      8.97823      6.59951      0.63905        -0.088483      0.057142     -0.843195
      8.97823      9.45609      0.63905        -0.088483     -0.057142     -0.843195
      4.19492      1.47481      0.61138         0.089592      0.054798      0.025127
      4.19492     14.58079      0.61138         0.089592     -0.054798      0.025127
      6.11789      2.92846      0.85001         0.128740      0.021848      0.163232
      6.11789     13.12714      0.85001         0.128740     -0.021848      0.163232
      9.49532      5.43519      2.63843        -0.038831     -0.293778      0.571049
      9.49532     10.62041      2.63843        -0.038831      0.293778      0.571049
      4.50938      2.70109      2.70023        -0.057652     -0.073744     -0.338747
      4.50938     13.35451      2.70023        -0.057652      0.073744     -0.338747
      5.41555      8.02780     10.05925        -0.141161      0.000000      0.046279
      6.46875      0.00000      8.35279         0.294436      0.000000      0.521833
      0.68509      0.00000      9.88880        -0.136243      0.000000      0.115103
      0.82465      2.70096      3.51041         0.111776     -0.139168      0.041040
      0.82465     13.35464      3.51041         0.111776      0.139168      0.041040
      5.33127     13.73718      9.91346         0.005560     -0.105304      0.598912
      5.33127      2.31842      9.91346         0.005560      0.105304      0.598912
      0.44219     10.33637      9.77557         0.138225     -0.042333      0.529770
      0.44219      5.71923      9.77557         0.138225      0.042333      0.529770
      7.53596      2.98604      3.13808         0.022449     -0.266765     -0.220966
      7.53596     13.06956      3.13808         0.022449      0.266765     -0.220966
      5.54576      0.00000      6.05116        -0.171423      0.000000      0.544157
      1.63077      8.02780      7.14060        -0.092999      0.000000      0.198432
      0.83001      8.02780      8.55333         0.151066      0.000000     -0.179340
      6.84869     10.48559      4.19996        -0.333756     -0.070559     -0.237320
      6.84869      5.57001      4.19996        -0.333756      0.070559     -0.237320
      7.71535      9.98561      5.41058         0.111324      0.004651      0.062319
      7.71535      6.06999      5.41058         0.111324     -0.004651      0.062319
      2.47430     13.86542      7.56419        -0.020616      0.026643      0.120873
      2.47430      2.19018      7.56419        -0.020616     -0.026643      0.120873
      1.12181     14.29179      8.18552         0.234940     -0.169641      0.287898
      1.12181      1.76381      8.18552         0.234940      0.169641      0.287898
      7.60102     10.20472      7.98347        -0.177105     -0.032476      0.244815
      7.60102      5.85088      7.98347        -0.177105      0.032476      0.244815
      6.12643      9.73475      8.12959         0.199716      0.186925      0.317342
      6.12643      6.32085      8.12959         0.199716     -0.186925      0.317342
      0.90942     10.05676      5.12161        -0.039633     -0.065132     -0.115328
      0.90942      5.99884      5.12161        -0.039633      0.065132     -0.115328
      1.20325     11.21557      6.09700         0.017728      0.079200     -0.048127
      1.20325      4.84003      6.09700         0.017728     -0.079200     -0.048127
      2.53419      8.02780      3.24249         0.064726      0.000000      0.141738
      3.85476      8.02780      2.37477         0.166489      0.000000     -0.008808
      5.53030      8.02780     11.02501        -0.117615      0.000000      0.093312
      6.31433      8.02780      9.66671        -0.085076      0.000000     -0.100428
      6.13955      0.00000      7.36680        -0.329664      0.000000     -0.524762
      0.95255      0.00000     10.82111        -0.158612      0.000000      0.210213
      5.68065      0.00000      8.92100        -0.014746      0.000000     -0.091709
      1.51606      0.00000      9.37216         0.047697      0.000000     -0.059167
      1.55777      2.45368      4.12265        -0.111070      0.034998     -0.096038
      1.55777     13.60192      4.12265        -0.111070     -0.034998     -0.096038
      0.73163      1.93462      2.85702         0.053760      0.083718      0.169417
      0.73163     14.12098      2.85702         0.053760     -0.083718      0.169417
      4.71237     13.82558     10.67602         0.174402     -0.166180     -0.263773
      4.71237      2.23002     10.67602         0.174402      0.166180     -0.263773
      6.07265     14.37923     10.10686         0.068368      0.094930      0.051038
      6.07265      1.67637     10.10686         0.068368     -0.094930      0.051038
      9.20580     10.23898     10.28486         0.221119      0.130683     -0.140199
      9.20580      5.81662     10.28486         0.221119     -0.130683     -0.140199
      1.07945      9.65776     10.15340        -0.115106      0.107335     -0.106438
      1.07945      6.39784     10.15340        -0.115106     -0.107335     -0.106438
      7.49278      1.99344      3.17159         0.017588      0.256647     -0.075523
      7.49278     14.06216      3.17159         0.017588     -0.256647     -0.075523
      7.19860      3.20290      2.21276        -0.103795     -0.089052      0.028045
      7.19860     12.85270      2.21276        -0.103795      0.089052      0.028045
      5.98096      0.00000      5.12598         0.171215      0.000000     -0.154988
      4.57071      0.00000      5.96750        -0.094275      0.000000      0.003229
 -----------------------------------------------------------------------------------
    total drift:                                0.106150      0.000000     -0.111954


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -659.0226521103 eV

  energy  without entropy=     -658.9436830392  energy(sigma->0) =     -658.98316757
 
 d Force = 0.2034839E+00[ 0.166E-02, 0.405E+00]  d Energy = 0.2034026E+00 0.812E-04
 d Force = 0.9686204E+02[ 0.978E+02, 0.960E+02]  d Ewald  = 0.9687622E+02-0.142E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1653804E+00  (-0.5248522E+01)
 number of electron     559.9999978 magnetization 
 augmentation part       34.4976515 magnetization 

  free energy =  -0.649630873466E+03  energy without entropy=  -0.649563003740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1843386E+01  (-0.2426995E+01)
 number of electron     559.9999980 magnetization 
 augmentation part       34.3542749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2421
  0.2421

  free energy =  -0.651474259162E+03  energy without entropy=  -0.651452462649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1288637E+01  (-0.8118301E+00)
 number of electron     559.9999972 magnetization 
 augmentation part       34.9700429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2378
  0.2378  0.2378

  free energy =  -0.650185621984E+03  energy without entropy=  -0.650142961525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3835222E+00  (-0.4046411E+00)
 number of electron     559.9999977 magnetization 
 augmentation part       34.3196013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3587
  0.4789  0.4789  0.1182

  free energy =  -0.649802099767E+03  energy without entropy=  -0.649732769613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1334000E+00  (-0.4904448E+00)
 number of electron     559.9999981 magnetization 
 augmentation part       34.4247863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4267
  1.0479  0.2721  0.2721  0.1145

  free energy =  -0.649935499719E+03  energy without entropy=  -0.649891102795E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1786494E+00  (-0.3169603E+00)
 number of electron     559.9999976 magnetization 
 augmentation part       34.6907016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4719
  1.1766  0.5776  0.2443  0.2443  0.1169

  free energy =  -0.649756850327E+03  energy without entropy=  -0.649689459762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2963863E-01  (-0.8154168E-01)
 number of electron     559.9999979 magnetization 
 augmentation part       34.4780453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5621
  1.5660  0.8521  0.2749  0.2749  0.2873  0.1173

  free energy =  -0.649727211698E+03  energy without entropy=  -0.649655367763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3965086E-01  (-0.1580968E-01)
 number of electron     559.9999980 magnetization 
 augmentation part       34.4169762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6114
  2.0091  0.9303  0.3617  0.3617  0.1172  0.2498  0.2498

  free energy =  -0.649766862557E+03  energy without entropy=  -0.649704799290E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4993776E-01  (-0.1695594E-01)
 number of electron     559.9999979 magnetization 
 augmentation part       34.4306818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  2.2805  0.8786  0.8786  0.4415  0.1172  0.2527  0.2527  0.2968

  free energy =  -0.649716924801E+03  energy without entropy=  -0.649641860874E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.6203156E-02  (-0.5145833E-02)
 number of electron     559.9999978 magnetization 
 augmentation part       34.5113017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6958
  2.3989  0.9722  0.9722  0.5249  0.4802  0.1172  0.2526  0.2526  0.2916

  free energy =  -0.649710721645E+03  energy without entropy=  -0.649630448385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1137550E-02  (-0.6245907E-03)
 number of electron     559.9999977 magnetization 
 augmentation part       34.5214315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6996
  2.4471  0.9804  0.9804  0.8877  0.1172  0.2526  0.2526  0.3957  0.3957  0.2869

  free energy =  -0.649711859195E+03  energy without entropy=  -0.649629675099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.9807362E-03  (-0.2165720E-02)
 number of electron     559.9999978 magnetization 
 augmentation part       34.5036520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  2.4098  1.1459  1.1459  0.7811  0.5584  0.4484  0.2526  0.2526  0.1172  0.3020
  0.2764

  free energy =  -0.649712839931E+03  energy without entropy=  -0.649634723187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  13)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1351329E-02  (-0.5847679E-03)
 number of electron     559.9999978 magnetization 
 augmentation part       34.5024965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7250
  2.3693  1.2748  1.2748  0.8434  0.8434  0.1172  0.2527  0.2527  0.4818  0.3718
  0.3375  0.2801

  free energy =  -0.649711488603E+03  energy without entropy=  -0.649630985980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(  14)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.7743903E-04  (-0.3464211E-04)
 number of electron     559.9999978 magnetization 
 augmentation part       34.5024965 magnetization 

  free energy =  -0.649711566042E+03  energy without entropy=  -0.649630658500E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5704       2 -38.8684       3 -38.7124       4 -38.7124       5 -39.1312
       6 -37.4972       7 -37.4981       8 -37.4981       9 -42.2434      10 -42.2434
      11 -45.3640      12 -45.3640      13 -45.0857      14 -45.0947      15 -45.4644
      16 -45.4644      17-100.5634      18-100.5634      19-100.3188      20-100.3188
      21 -96.4518      22 -96.4518      23 -96.3934      24 -96.3934      25 -97.6780
      26 -97.5701      27 -97.4635      28 -97.4635      29 -96.8389      30 -95.5658
      31 -95.7814      32 -95.7814      33 -80.1154      34 -80.1154      35 -80.2779
      36 -80.2779      37 -80.2501      38 -80.2501      39 -80.3665      40 -80.3665
      41 -80.1578      42 -80.1578      43 -80.1380      44 -80.1380      45 -79.7535
      46 -79.7535      47 -79.3528      48 -79.3528      49 -80.1723      50 -78.3418
      51 -78.3418      52 -80.2926      53 -80.2926      54 -81.2897      55 -81.2897
      56 -79.0150      57 -79.0150      58 -77.1459      59 -76.4444      60 -76.4444
      61 -76.4281      62 -76.4281      63 -76.4193      64 -76.4193      65 -76.3497
      66 -76.3497      67 -76.4241      68 -76.4241      69 -76.4973      70 -76.4973
      71 -76.3870      72 -76.3870      73 -76.1643      74 -76.1643      75 -81.6650
      76 -80.0535      77 -81.6635      78 -78.2799      79 -78.2799      80 -81.8359
      81 -81.8359      82 -81.7579      83 -81.7579      84 -77.9016      85 -77.9016
      86 -79.0376      87 -42.4896      88 -44.2307      89 -40.7796      90 -40.7796
      91 -42.3000      92 -42.3000      93 -42.5102      94 -42.5102      95 -43.8802
      96 -43.8802      97 -44.5780      98 -44.5780      99 -44.3520     100 -44.3520
     101 -42.4282     102 -42.4282     103 -42.9896     104 -42.9896     105 -41.4177
     106 -40.9200     107 -45.4635     108 -45.1894     109 -42.1244     110 -45.5562
     111 -44.3434     112 -45.1546     113 -42.0286     114 -42.0286     115 -41.1364
     116 -41.1364     117 -45.4629     118 -45.4629     119 -44.7639     120 -44.7639
     121 -45.3698     122 -45.3698     123 -44.6924     124 -44.6924     125 -41.4831
     126 -41.4831     127 -40.5938     128 -40.5938     129 -41.6061     130 -42.7958
 
 
 
 E-fermi :  -2.4261     XC(G=0):  -4.1766     alpha+bet : -3.1975

 Fermi energy:        -2.4261304900

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8638      2.00000
      2     -31.6108      2.00000
      3     -31.4502      2.00000
      4     -31.4502      2.00000
      5     -30.2999      2.00000
      6     -30.2409      2.00000
      7     -30.2367      2.00000
      8     -30.2367      2.00000
      9     -29.0516      2.00000
     10     -29.0454      2.00000
     11     -28.7381      2.00000
     12     -28.7325      2.00000
     13     -26.3403      2.00000
     14     -26.3309      2.00000
     15     -26.3224      2.00000
     16     -26.2849      2.00000
     17     -26.2211      2.00000
     18     -26.2145      2.00000
     19     -25.8378      2.00000
     20     -25.8248      2.00000
     21     -25.0237      2.00000
     22     -25.0100      2.00000
     23     -24.9972      2.00000
     24     -24.9963      2.00000
     25     -24.9418      2.00000
     26     -24.9390      2.00000
     27     -24.8837      2.00000
     28     -24.8803      2.00000
     29     -24.8325      2.00000
     30     -24.8005      2.00000
     31     -24.7054      2.00000
     32     -24.6713      2.00000
     33     -24.6539      2.00000
     34     -24.6485      2.00000
     35     -24.6169      2.00000
     36     -24.6071      2.00000
     37     -24.5638      2.00000
     38     -24.5447      2.00000
     39     -24.4502      2.00000
     40     -24.4382      2.00000
     41     -23.7362      2.00000
     42     -23.7327      2.00000
     43     -23.4762      2.00000
     44     -22.9467      2.00000
     45     -22.9439      2.00000
     46     -22.8623      2.00000
     47     -22.8589      2.00000
     48     -22.5001      2.00000
     49     -22.4964      2.00000
     50     -21.8589      2.00000
     51     -20.8895      2.00000
     52     -20.8834      2.00000
     53     -20.8663      2.00000
     54     -20.8464      2.00000
     55     -20.8304      2.00000
     56     -20.8252      2.00000
     57     -20.8239      2.00000
     58     -20.8019      2.00000
     59     -20.5794      2.00000
     60     -20.5775      2.00000
     61     -20.5726      2.00000
     62     -20.5580      2.00000
     63     -17.3553      2.00000
     64     -17.1717      2.00000
     65     -17.0655      2.00000
     66     -17.0502      2.00000
     67     -16.6000      2.00000
     68     -15.7222      2.00000
     69     -15.6781      2.00000
     70     -15.6087      2.00000
     71     -15.4254      2.00000
     72     -15.3272      2.00000
     73     -15.1661      2.00000
     74     -15.1530      2.00000
     75     -15.0666      2.00000
     76     -15.0604      2.00000
     77     -15.0387      2.00000
     78     -14.9963      2.00000
     79     -14.9632      2.00000
     80     -14.9547      2.00000
     81     -14.9319      2.00000
     82     -14.9281      2.00000
     83     -14.8842      2.00000
     84     -14.8396      2.00000
     85     -14.7471      2.00000
     86     -14.5745      2.00000
     87     -14.1549      2.00000
     88     -14.1368      2.00000
     89     -14.0955      2.00000
     90     -14.0672      2.00000
     91     -14.0439      2.00000
     92     -14.0126      2.00000
     93     -13.8408      2.00000
     94     -13.8146      2.00000
     95     -13.7989      2.00000
     96     -13.7908      2.00000
     97     -13.7798      2.00000
     98     -13.7709      2.00000
     99     -13.7703      2.00000
    100     -13.7616      2.00000
    101     -13.7445      2.00000
    102     -13.7275      2.00000
    103     -13.7237      2.00000
    104     -13.7224      2.00000
    105     -13.4351      2.00000
    106     -13.3722      2.00000
    107     -12.9173      2.00000
    108     -12.8961      2.00000
    109     -12.8489      2.00000
    110     -12.7472      2.00000
    111     -12.6261      2.00000
    112     -12.5853      2.00000
    113     -12.5526      2.00000
    114     -12.3195      2.00000
    115     -12.3081      2.00000
    116     -12.2032      2.00000
    117     -12.0627      2.00000
    118     -12.0476      2.00000
    119     -11.7275      2.00000
    120     -11.7094      2.00000
    121     -11.5832      2.00000
    122     -11.5581      2.00000
    123     -11.5473      2.00000
    124     -11.3478      2.00000
    125     -11.3228      2.00000
    126     -11.2294      2.00000
    127     -11.2038      2.00000
    128     -11.2018      2.00000
    129     -11.1178      2.00000
    130     -11.0769      2.00000
    131     -11.0760      2.00000
    132     -10.8971      2.00000
    133     -10.8716      2.00000
    134     -10.7994      2.00000
    135     -10.6732      2.00000
    136     -10.6275      2.00000
    137     -10.5987      2.00000
    138     -10.5852      2.00000
    139     -10.4867      2.00000
    140     -10.4819      2.00000
    141     -10.2861      2.00000
    142     -10.2746      2.00000
    143     -10.2447      2.00000
    144     -10.2446      2.00000
    145     -10.2191      2.00000
    146      -9.9401      2.00000
    147      -9.9214      2.00000
    148      -9.9029      2.00000
    149      -9.4754      2.00000
    150      -9.4576      2.00000
    151      -9.3125      2.00000
    152      -9.2418      2.00000
    153      -9.2163      2.00000
    154      -9.1314      2.00000
    155      -9.0229      2.00000
    156      -8.9695      2.00000
    157      -8.9598      2.00000
    158      -8.8900      2.00000
    159      -8.8455      2.00000
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    161      -8.7462      2.00000
    162      -8.7017      2.00000
    163      -8.6696      2.00000
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    167      -8.4996      2.00000
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    171      -8.4286      2.00000
    172      -8.3920      2.00000
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    175      -8.2697      2.00000
    176      -8.2279      2.00000
    177      -8.1475      2.00000
    178      -8.1361      2.00000
    179      -8.0929      2.00000
    180      -8.0588      2.00000
    181      -8.0566      2.00000
    182      -8.0184      2.00000
    183      -8.0117      2.00000
    184      -7.9301      2.00000
    185      -7.9091      2.00000
    186      -7.8281      2.00000
    187      -7.7967      2.00000
    188      -7.7457      2.00000
    189      -7.7431      2.00000
    190      -7.7003      2.00000
    191      -7.6522      2.00000
    192      -7.6080      2.00000
    193      -7.5136      2.00000
    194      -7.4777      2.00000
    195      -7.4523      2.00000
    196      -7.4208      2.00000
    197      -7.4032      2.00000
    198      -7.3795      2.00000
    199      -7.3414      2.00000
    200      -7.0990      2.00000
    201      -6.9886      2.00000
    202      -6.9712      2.00000
    203      -6.7986      2.00000
    204      -6.7902      2.00000
    205      -6.6249      2.00000
    206      -6.5755      2.00000
    207      -6.5541      2.00000
    208      -6.5472      2.00000
    209      -6.4521      2.00000
    210      -6.3782      2.00000
    211      -6.3123      2.00000
    212      -6.3016      2.00000
    213      -6.1911      2.00000
    214      -6.1392      2.00000
    215      -6.1227      2.00000
    216      -6.0490      2.00000
    217      -5.9647      2.00000
    218      -5.6172      2.00000
    219      -5.6168      2.00000
    220      -5.5958      2.00000
    221      -5.5452      2.00000
    222      -5.5058      2.00000
    223      -5.4966      2.00000
    224      -5.4431      2.00000
    225      -5.4398      2.00000
    226      -5.3903      2.00000
    227      -5.3550      2.00000
    228      -5.3184      2.00000
    229      -5.3129      2.00000
    230      -5.2748      2.00000
    231      -5.2432      2.00000
    232      -5.1537      2.00000
    233      -5.0256      2.00000
    234      -4.9800      2.00000
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    236      -4.9235      2.00000
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    238      -4.8385      2.00000
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    240      -4.7509      2.00000
    241      -4.7072      2.00000
    242      -4.6915      2.00000
    243      -4.6648      2.00000
    244      -4.6257      2.00000
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    250      -4.4086      2.00000
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    255      -4.2326      2.00000
    256      -4.2032      2.00000
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    258      -4.1649      2.00000
    259      -4.1060      2.00000
    260      -3.8595      2.00000
    261      -3.7033      2.00000
    262      -3.5633      2.00000
    263      -3.5384      2.00000
    264      -3.4875      2.00000
    265      -3.4098      2.00000
    266      -3.2598      2.00000
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    268      -3.1537      2.00000
    269      -2.7821      2.00000
    270      -2.7054      2.00000
    271      -2.6707      2.00000
    272      -2.6245      2.00000
    273      -2.6138      2.00000
    274      -2.5955      2.00000
    275      -2.5599      1.99985
    276      -2.5451      1.99924
    277      -2.5446      1.99919
    278      -2.5241      1.99442
    279      -2.4683      1.76664
    280      -2.4186      0.83198
    281      -2.3979      0.42436
    282      -2.3473      0.02579
    283      -1.9440      0.00000
    284      -1.0987      0.00000
    285      -0.9184      0.00000
    286      -0.8605      0.00000
    287      -0.6721      0.00000
    288      -0.3588      0.00000
    289      -0.3044      0.00000
    290      -0.2662      0.00000
    291      -0.1766      0.00000
    292       0.1488      0.00000
    293       0.2092      0.00000
    294       0.7089      0.00000
    295       0.7328      0.00000
    296       0.8477      0.00000
    297       0.8832      0.00000
    298       1.1608      0.00000
    299       1.2418      0.00000
    300       1.3893      0.00000
    301       1.6182      0.00000
    302       1.6927      0.00000
    303       1.7729      0.00000
    304       1.8240      0.00000
    305       1.8684      0.00000
    306       1.8832      0.00000
    307       1.9425      0.00000
    308       2.0328      0.00000
    309       2.1719      0.00000
    310       2.2853      0.00000
    311       2.3263      0.00000
    312       2.3735      0.00000
    313       2.4773      0.00000
    314       2.5201      0.00000
    315       2.5643      0.00000
    316       2.5740      0.00000
    317       2.6485      0.00000
    318       2.6786      0.00000
    319       2.7036      0.00000
    320       2.7845      0.00000
    321       2.8210      0.00000
    322       2.8730      0.00000
    323       2.8749      0.00000
    324       2.9156      0.00000
    325       2.9368      0.00000
    326       2.9501      0.00000
    327       3.0177      0.00000
    328       3.1111      0.00000
    329       3.1565      0.00000
    330       3.1655      0.00000
    331       3.2013      0.00000
    332       3.2065      0.00000
    333       3.2755      0.00000
    334       3.3063      0.00000
    335       3.3462      0.00000
    336       3.3658      0.00000
    337       3.4330      0.00000
    338       3.4737      0.00000
    339       3.5337      0.00000
    340       3.5425      0.00000
    341       3.5559      0.00000
    342       3.5780      0.00000
    343       3.6222      0.00000
    344       3.6985      0.00000
    345       3.7414      0.00000
    346       3.7496      0.00000
    347       3.8040      0.00000
    348       3.8302      0.00000
    349       3.8671      0.00000
    350       3.8809      0.00000
    351       3.9098      0.00000
    352       3.9601      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8638      2.00000
      2     -31.6108      2.00000
      3     -31.4502      2.00000
      4     -31.4502      2.00000
      5     -30.2999      2.00000
      6     -30.2409      2.00000
      7     -30.2367      2.00000
      8     -30.2367      2.00000
      9     -29.0514      2.00000
     10     -29.0452      2.00000
     11     -28.7384      2.00000
     12     -28.7327      2.00000
     13     -26.3404      2.00000
     14     -26.3309      2.00000
     15     -26.3223      2.00000
     16     -26.2850      2.00000
     17     -26.2214      2.00000
     18     -26.2149      2.00000
     19     -25.8373      2.00000
     20     -25.8244      2.00000
     21     -25.0244      2.00000
     22     -25.0104      2.00000
     23     -24.9968      2.00000
     24     -24.9960      2.00000
     25     -24.9423      2.00000
     26     -24.9394      2.00000
     27     -24.8836      2.00000
     28     -24.8808      2.00000
     29     -24.8276      2.00000
     30     -24.7933      2.00000
     31     -24.7075      2.00000
     32     -24.6709      2.00000
     33     -24.6662      2.00000
     34     -24.6478      2.00000
     35     -24.6054      2.00000
     36     -24.6043      2.00000
     37     -24.5693      2.00000
     38     -24.5518      2.00000
     39     -24.4499      2.00000
     40     -24.4381      2.00000
     41     -23.7360      2.00000
     42     -23.7325      2.00000
     43     -23.4762      2.00000
     44     -22.9467      2.00000
     45     -22.9439      2.00000
     46     -22.8624      2.00000
     47     -22.8590      2.00000
     48     -22.4998      2.00000
     49     -22.4961      2.00000
     50     -21.8589      2.00000
     51     -20.8883      2.00000
     52     -20.8741      2.00000
     53     -20.8600      2.00000
     54     -20.8570      2.00000
     55     -20.8397      2.00000
     56     -20.8252      2.00000
     57     -20.8242      2.00000
     58     -20.8001      2.00000
     59     -20.5789      2.00000
     60     -20.5772      2.00000
     61     -20.5725      2.00000
     62     -20.5579      2.00000
     63     -17.3593      2.00000
     64     -17.1696      2.00000
     65     -17.0654      2.00000
     66     -17.0447      2.00000
     67     -16.6043      2.00000
     68     -15.7223      2.00000
     69     -15.6760      2.00000
     70     -15.6085      2.00000
     71     -15.4242      2.00000
     72     -15.3254      2.00000
     73     -15.1676      2.00000
     74     -15.1247      2.00000
     75     -15.0666      2.00000
     76     -15.0546      2.00000
     77     -15.0221      2.00000
     78     -15.0072      2.00000
     79     -14.9629      2.00000
     80     -14.9478      2.00000
     81     -14.9363      2.00000
     82     -14.9298      2.00000
     83     -14.8815      2.00000
     84     -14.7949      2.00000
     85     -14.7757      2.00000
     86     -14.6398      2.00000
     87     -14.1602      2.00000
     88     -14.1473      2.00000
     89     -14.0894      2.00000
     90     -14.0699      2.00000
     91     -14.0551      2.00000
     92     -14.0373      2.00000
     93     -13.8403      2.00000
     94     -13.8162      2.00000
     95     -13.8018      2.00000
     96     -13.7907      2.00000
     97     -13.7836      2.00000
     98     -13.7720      2.00000
     99     -13.7655      2.00000
    100     -13.7646      2.00000
    101     -13.7432      2.00000
    102     -13.7294      2.00000
    103     -13.7229      2.00000
    104     -13.7199      2.00000
    105     -13.4266      2.00000
    106     -13.3750      2.00000
    107     -12.9299      2.00000
    108     -12.8268      2.00000
    109     -12.7960      2.00000
    110     -12.7450      2.00000
    111     -12.6433      2.00000
    112     -12.6074      2.00000
    113     -12.4902      2.00000
    114     -12.3555      2.00000
    115     -12.3428      2.00000
    116     -12.2018      2.00000
    117     -12.0954      2.00000
    118     -12.0368      2.00000
    119     -11.7040      2.00000
    120     -11.6958      2.00000
    121     -11.6046      2.00000
    122     -11.5838      2.00000
    123     -11.5475      2.00000
    124     -11.3284      2.00000
    125     -11.3174      2.00000
    126     -11.2449      2.00000
    127     -11.2148      2.00000
    128     -11.2038      2.00000
    129     -11.1212      2.00000
    130     -11.0769      2.00000
    131     -11.0730      2.00000
    132     -10.9006      2.00000
    133     -10.8663      2.00000
    134     -10.7925      2.00000
    135     -10.6711      2.00000
    136     -10.6226      2.00000
    137     -10.5915      2.00000
    138     -10.5514      2.00000
    139     -10.4530      2.00000
    140     -10.4496      2.00000
    141     -10.3532      2.00000
    142     -10.3114      2.00000
    143     -10.2653      2.00000
    144     -10.2594      2.00000
    145     -10.2201      2.00000
    146      -9.9294      2.00000
    147      -9.9091      2.00000
    148      -9.9027      2.00000
    149      -9.4005      2.00000
    150      -9.3610      2.00000
    151      -9.3373      2.00000
    152      -9.2807      2.00000
    153      -9.2683      2.00000
    154      -9.2236      2.00000
    155      -9.0123      2.00000
    156      -8.9625      2.00000
    157      -8.9428      2.00000
    158      -8.8713      2.00000
    159      -8.8415      2.00000
    160      -8.7783      2.00000
    161      -8.7238      2.00000
    162      -8.7071      2.00000
    163      -8.6757      2.00000
    164      -8.6677      2.00000
    165      -8.5946      2.00000
    166      -8.5613      2.00000
    167      -8.5517      2.00000
    168      -8.5030      2.00000
    169      -8.5023      2.00000
    170      -8.4796      2.00000
    171      -8.4229      2.00000
    172      -8.3685      2.00000
    173      -8.3574      2.00000
    174      -8.3241      2.00000
    175      -8.2308      2.00000
    176      -8.2255      2.00000
    177      -8.1700      2.00000
    178      -8.1631      2.00000
    179      -8.1395      2.00000
    180      -8.0821      2.00000
    181      -8.0358      2.00000
    182      -7.9962      2.00000
    183      -7.9516      2.00000
    184      -7.9298      2.00000
    185      -7.9200      2.00000
    186      -7.8313      2.00000
    187      -7.8173      2.00000
    188      -7.7497      2.00000
    189      -7.7154      2.00000
    190      -7.6554      2.00000
    191      -7.6217      2.00000
    192      -7.5726      2.00000
    193      -7.5308      2.00000
    194      -7.5038      2.00000
    195      -7.4802      2.00000
    196      -7.4434      2.00000
    197      -7.4015      2.00000
    198      -7.3717      2.00000
    199      -7.3432      2.00000
    200      -7.0908      2.00000
    201      -6.9739      2.00000
    202      -6.9722      2.00000
    203      -6.8124      2.00000
    204      -6.7837      2.00000
    205      -6.6378      2.00000
    206      -6.5874      2.00000
    207      -6.5494      2.00000
    208      -6.5319      2.00000
    209      -6.4731      2.00000
    210      -6.3859      2.00000
    211      -6.3334      2.00000
    212      -6.3033      2.00000
    213      -6.1871      2.00000
    214      -6.1218      2.00000
    215      -6.0632      2.00000
    216      -5.9876      2.00000
    217      -5.9844      2.00000
    218      -5.6479      2.00000
    219      -5.6187      2.00000
    220      -5.5860      2.00000
    221      -5.5597      2.00000
    222      -5.5036      2.00000
    223      -5.5013      2.00000
    224      -5.4471      2.00000
    225      -5.4306      2.00000
    226      -5.4010      2.00000
    227      -5.3579      2.00000
    228      -5.3064      2.00000
    229      -5.2966      2.00000
    230      -5.2767      2.00000
    231      -5.2415      2.00000
    232      -5.2007      2.00000
    233      -5.0311      2.00000
    234      -4.9405      2.00000
    235      -4.9393      2.00000
    236      -4.9041      2.00000
    237      -4.8863      2.00000
    238      -4.8356      2.00000
    239      -4.8076      2.00000
    240      -4.7586      2.00000
    241      -4.7104      2.00000
    242      -4.6949      2.00000
    243      -4.6493      2.00000
    244      -4.6107      2.00000
    245      -4.6102      2.00000
    246      -4.5757      2.00000
    247      -4.5295      2.00000
    248      -4.4694      2.00000
    249      -4.4594      2.00000
    250      -4.4186      2.00000
    251      -4.3615      2.00000
    252      -4.3414      2.00000
    253      -4.2588      2.00000
    254      -4.2482      2.00000
    255      -4.2478      2.00000
    256      -4.2318      2.00000
    257      -4.1923      2.00000
    258      -4.1755      2.00000
    259      -4.1136      2.00000
    260      -3.8599      2.00000
    261      -3.7119      2.00000
    262      -3.5629      2.00000
    263      -3.5312      2.00000
    264      -3.4925      2.00000
    265      -3.4104      2.00000
    266      -3.2585      2.00000
    267      -3.1934      2.00000
    268      -3.1617      2.00000
    269      -2.7036      2.00000
    270      -2.6668      2.00000
    271      -2.6265      2.00000
    272      -2.5951      2.00000
    273      -2.5811      1.99999
    274      -2.5545      1.99972
    275      -2.5444      1.99917
    276      -2.5016      1.96719
    277      -2.4981      1.95816
    278      -2.4876      1.91776
    279      -2.4802      1.87404
    280      -2.4553      1.59093
    281      -2.4194      0.84824
    282      -2.4173      0.80335
    283      -1.6528      0.00000
    284      -1.6140      0.00000
    285      -1.5393      0.00000
    286      -1.5023      0.00000
    287      -0.3780      0.00000
    288      -0.3263      0.00000
    289      -0.0072      0.00000
    290       0.1344      0.00000
    291       0.3863      0.00000
    292       0.5335      0.00000
    293       0.5834      0.00000
    294       0.6744      0.00000
    295       0.8751      0.00000
    296       0.9837      0.00000
    297       1.0589      0.00000
    298       1.1225      0.00000
    299       1.1535      0.00000
    300       1.2300      0.00000
    301       1.3973      0.00000
    302       1.5168      0.00000
    303       1.5589      0.00000
    304       1.8291      0.00000
    305       1.8452      0.00000
    306       1.8555      0.00000
    307       2.0115      0.00000
    308       2.0465      0.00000
    309       2.1088      0.00000
    310       2.1240      0.00000
    311       2.1793      0.00000
    312       2.2670      0.00000
    313       2.3047      0.00000
    314       2.4131      0.00000
    315       2.4707      0.00000
    316       2.4844      0.00000
    317       2.5835      0.00000
    318       2.6184      0.00000
    319       2.6786      0.00000
    320       2.6840      0.00000
    321       2.7838      0.00000
    322       2.8438      0.00000
    323       2.8705      0.00000
    324       2.9959      0.00000
    325       3.0134      0.00000
    326       3.0529      0.00000
    327       3.0769      0.00000
    328       3.1643      0.00000
    329       3.1646      0.00000
    330       3.1728      0.00000
    331       3.2426      0.00000
    332       3.2556      0.00000
    333       3.2711      0.00000
    334       3.3245      0.00000
    335       3.3302      0.00000
    336       3.3897      0.00000
    337       3.4368      0.00000
    338       3.4542      0.00000
    339       3.4605      0.00000
    340       3.5309      0.00000
    341       3.5505      0.00000
    342       3.5754      0.00000
    343       3.6079      0.00000
    344       3.6626      0.00000
    345       3.6650      0.00000
    346       3.7003      0.00000
    347       3.7368      0.00000
    348       3.7741      0.00000
    349       3.8068      0.00000
    350       3.8147      0.00000
    351       3.8627      0.00000
    352       3.9319      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.651  -0.338   0.000  -0.009  -0.000   0.000  -0.008  -0.000
 -0.338  -1.837   0.000  -0.011  -0.000   0.000  -0.011  -0.000
  0.000   0.000 -17.331   0.000   0.000 -17.064   0.000   0.000
 -0.009  -0.011   0.000 -17.339  -0.003   0.000 -17.072  -0.003
 -0.000  -0.000   0.000  -0.003 -17.340   0.000  -0.003 -17.073
  0.000   0.000 -17.064   0.000   0.000 -16.794   0.000   0.000
 -0.008  -0.011   0.000 -17.072  -0.003   0.000 -16.802  -0.003
 -0.000  -0.000   0.000  -0.003 -17.073   0.000  -0.003 -16.803
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000  -0.010   0.000   0.000  -0.010   0.000   0.000
 -0.002  -0.000  -0.000  -0.012   0.000  -0.000  -0.011   0.000
 -0.002  -0.000   0.000  -0.000  -0.010   0.000  -0.000  -0.010
 -0.004  -0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.005   0.000  -0.163   0.000   0.000   0.166  -0.000   0.000   0.000   0.001   0.002   0.003
 -0.005   0.235   0.000   0.312   0.004   0.000  -0.220  -0.005   0.000   0.000  -0.002  -0.012  -0.010
  0.000   0.000   3.851   0.000   0.000  -1.795   0.000   0.000  -0.030   0.074   0.000   0.000   0.000
 -0.163   0.312   0.000   3.166  -0.381   0.000  -1.212   0.341   0.000   0.000   0.084  -0.038  -0.022
  0.000   0.004   0.000  -0.381   2.987   0.000   0.341  -1.042   0.000   0.000  -0.027   0.022   0.044
  0.000   0.000  -1.795   0.000   0.000   1.753   0.000   0.000   0.025  -0.050   0.000   0.000   0.000
  0.166  -0.220   0.000  -1.212   0.341   0.000   1.265  -0.302   0.000   0.000  -0.056   0.034   0.019
 -0.000  -0.005   0.000   0.341  -1.042   0.000  -0.302   1.106   0.000   0.000   0.023  -0.004  -0.038
  0.000   0.000  -0.030   0.000   0.000   0.025   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.074   0.000   0.000  -0.050   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.001  -0.002   0.000   0.084  -0.027   0.000  -0.056   0.023   0.000   0.000   0.008  -0.002   0.001
  0.002  -0.012   0.000  -0.038   0.022   0.000   0.034  -0.004   0.000   0.000  -0.002   0.003   0.000
  0.003  -0.010   0.000  -0.022   0.044   0.000   0.019  -0.038   0.000   0.000   0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193123
  Edisp (eV):   -9.53447

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  112767.95344112038.21447************    -0.00000     0.00000   248.48281
  Hartree121868.10202121565.65454************    -0.00000    -0.00000   205.35855
  E(xc)   -2502.10449 -2504.44232 -2500.12955     0.00000    -0.00000     0.82633
  Local  ************************227739.02388     0.00000    -0.00000  -446.09680
  n-local  -659.99476  -665.39703  -677.71088    -0.00000     0.00000    -2.10322
  augment   150.19470   161.48692   156.42901     0.00000     0.00000    -0.25607
  Kinetic 10164.03118 10320.77819 10207.48714     0.00000    -0.00000    -6.04100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.49318   -11.60884    -8.34932    -0.00000     0.00000     0.20390
  -------------------------------------------------------------------------------------
  Total      12.79388     3.72993     8.62751     0.00000     0.00000     0.37451
  in kB       5.56332     1.62193     3.75161     0.00000     0.00000     0.16285
  external pressure =        3.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.914E+02 -.172E-11 0.624E+03   -.915E+02 0.187E-12 -.628E+03   0.697E-02 0.000E+00 0.396E+01   0.292E-01 0.744E-12 0.719E-02
   -.550E+02 0.136E-11 0.881E+02   0.562E+02 0.342E-12 -.913E+02   -.117E+01 0.000E+00 0.298E+01   -.974E-02 -.332E-13 0.915E-01
   0.666E+02 -.509E+02 0.120E+02   -.670E+02 0.508E+02 -.159E+02   0.273E+00 0.187E+00 0.356E+01   0.130E-01 -.504E-01 0.150E+00
   0.666E+02 0.509E+02 0.120E+02   -.670E+02 -.508E+02 -.159E+02   0.273E+00 -.187E+00 0.356E+01   0.130E-01 0.504E-01 0.150E+00
   -.626E+02 -.793E-12 0.880E+02   0.629E+02 -.651E-12 -.917E+02   -.285E+00 0.000E+00 0.354E+01   0.434E-03 -.386E-12 0.112E+00
   0.885E+02 0.129E-11 0.634E+03   -.884E+02 -.184E-12 -.638E+03   -.636E-01 0.000E+00 0.411E+01   -.704E-01 -.674E-12 0.242E+00
   -.549E+02 -.832E+02 0.666E+03   0.553E+02 0.827E+02 -.670E+03   -.253E+00 0.445E+00 0.386E+01   -.803E-01 0.121E+00 0.102E+00
   -.549E+02 0.832E+02 0.666E+03   0.553E+02 -.827E+02 -.670E+03   -.253E+00 -.445E+00 0.386E+01   -.803E-01 -.121E+00 0.102E+00
   -.321E+00 -.230E+01 0.767E+02   0.540E+00 0.156E+01 -.791E+02   -.890E-01 0.483E+00 0.213E+01   0.362E-02 -.152E-01 0.148E-01
   -.321E+00 0.230E+01 0.767E+02   0.540E+00 -.156E+01 -.791E+02   -.890E-01 -.483E+00 0.213E+01   0.362E-02 0.152E-01 0.148E-01
   -.115E+02 -.637E+01 -.302E+03   0.110E+02 0.616E+01 0.299E+03   0.478E+00 0.166E+00 0.376E+01   0.267E-02 -.146E-01 0.206E-01
   -.115E+02 0.637E+01 -.302E+03   0.110E+02 -.616E+01 0.299E+03   0.478E+00 -.166E+00 0.376E+01   0.267E-02 0.146E-01 0.206E-01
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   -.446E+02 -.532E+02 -.183E+03   0.493E+02 0.583E+02 0.186E+03   -.472E+01 -.508E+01 -.259E+01   0.684E-02 0.123E-01 0.448E-02
   -.789E+01 0.836E+02 0.777E+02   0.757E+01 -.914E+02 -.776E+02   0.320E+00 0.777E+01 -.279E+00   0.866E-02 0.410E-02 0.133E-01
   -.789E+01 -.836E+02 0.777E+02   0.757E+01 0.914E+02 -.776E+02   0.320E+00 -.777E+01 -.279E+00   0.866E-02 -.410E-02 0.133E-01
   0.767E+01 -.110E+02 0.157E+03   -.103E+02 0.126E+02 -.164E+03   0.243E+01 -.170E+01 0.672E+01   0.188E-01 0.123E-01 0.136E-01
   0.767E+01 0.110E+02 0.157E+03   -.103E+02 -.126E+02 -.164E+03   0.243E+01 0.170E+01 0.672E+01   0.188E-01 -.123E-01 0.136E-01
   -.165E+02 0.173E-12 0.478E+02   0.192E+02 -.490E-13 -.529E+02   -.257E+01 0.000E+00 0.518E+01   0.149E-02 -.171E-13 0.179E-01
   0.831E+02 -.163E-12 -.297E+02   -.915E+02 -.680E-13 0.291E+02   0.823E+01 0.000E+00 0.659E+00   0.365E-03 -.383E-14 0.175E-01
 -----------------------------------------------------------------------------------------------
   -.539E+02 0.120E-10 -.322E+03   -.369E-12 0.189E-12 0.167E-11   0.539E+02 0.000E+00 0.316E+03   0.299E-01 0.260E-11 0.580E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35192      8.02780      2.81858        -0.080475      0.000000     -0.284104
      4.73297      8.02780      5.11240         0.002361      0.000000      0.019917
      5.58734     12.97397      4.99730        -0.090291     -0.033816     -0.191696
      5.58734      3.08163      4.99730        -0.090291      0.033816     -0.191696
      0.05430      0.00000      5.04218         0.052431      0.000000      0.054021
      3.70292      0.00000      2.78182         0.019562      0.000000     -0.150160
      2.80401      4.97071      2.85996         0.000454      0.104853     -0.151357
      2.80401     11.08489      2.85996         0.000454     -0.104853     -0.151357
      8.98428     11.98234      3.97488         0.121435     -0.264447     -0.239984
      8.98428      4.07326      3.97488         0.121435      0.264447     -0.239984
      1.24475     11.95978      8.79367         0.070443     -0.094266     -0.102801
      1.24475      4.09582      8.79367         0.070443      0.094266     -0.102801
      8.35532      0.00000      8.98668        -0.224774      0.000000      0.089073
      3.54868      8.02780      8.97133        -0.107184      0.000000     -0.049001
      6.03111     12.14109      8.86566        -0.078547     -0.114657     -0.099833
      6.03111      3.91451      8.86566        -0.078547      0.114657     -0.099833
      8.47038     13.33379      7.22778        -0.080707     -0.041707      0.014009
      8.47038      2.72181      7.22778        -0.080707      0.041707      0.014009
      3.73525     10.75979      7.21104        -0.168208     -0.128130     -0.274841
      3.73525      5.29581      7.21104        -0.168208      0.128130     -0.274841
      9.52782      5.31742      1.10033        -0.225908      0.337735      0.425018
      9.52782     10.73818      1.10033        -0.225908     -0.337735      0.425018
      4.68713      2.74472      1.19245        -0.024526     -0.032360      0.386804
      4.68713     13.31088      1.19245        -0.024526      0.032360      0.386804
      1.48402      8.02780      5.25910         0.069382      0.000000     -0.008712
      7.65729      8.02780      6.56462        -0.059867      0.000000      0.297728
      2.78298     14.24611      5.78430         0.008506     -0.013192      0.054552
      2.78298      1.80949      5.78430         0.008506      0.013192      0.054552
      6.89097      0.00000      3.59264         0.076100      0.000000     -0.053034
      0.71604      0.00000      2.23793        -0.001345      0.000000     -0.153981
      5.69455      6.19259      2.99773        -0.085715     -0.046893     -0.117197
      5.69455      9.86301      2.99773        -0.085715      0.046893     -0.117197
      4.47402     11.92196      7.80400        -0.317533     -0.295835      0.007090
      4.47402      4.13364      7.80400        -0.317533      0.295835      0.007090
      9.22961     12.17500      7.79575        -0.306963      0.146130     -0.084090
      9.22961      3.88060      7.79575        -0.306963     -0.146130     -0.084090
      7.07445     13.19633      7.70564         0.012934      0.342963     -0.147540
      7.07445      2.85927      7.70564         0.012934     -0.342963     -0.147540
      9.04057     14.60550      7.82210         0.107845     -0.247052     -0.106124
      9.04057      1.45010      7.82210         0.107845      0.247052     -0.106124
      4.28569      9.48748      7.84189         0.127429      0.425857     -0.059226
      4.28569      6.56812      7.84189         0.127429     -0.425857     -0.059226
      2.30558     10.88750      7.63861         0.221632     -0.173981      0.087787
      2.30558      5.16810      7.63861         0.221632      0.173981      0.087787
      8.51915     13.39807      5.78840         0.206689      0.099167     -0.178866
      8.51915      2.65753      5.78840         0.206689     -0.099167     -0.178866
      3.84149     10.71915      5.77580         0.205654     -0.023432      0.052043
      3.84149      5.33645      5.77580         0.205654      0.023432      0.052043
      1.72458      8.02780      8.16935         0.019121      0.000000     -0.277759
      7.48439     10.82338      4.95235         0.272188      0.158129      0.188459
      7.48439      5.23222      4.95235         0.272188     -0.158129      0.188459
      1.95631     13.81839      8.48037        -0.006137     -0.013477     -0.036606
      1.95631      2.23721      8.48037        -0.006137      0.013477     -0.036606
      6.83224     10.27262      8.60351        -0.035347      0.114902     -0.125588
      6.83224      5.78298      8.60351        -0.035347     -0.114902     -0.125588
      0.78197     11.03289      5.23359        -0.003207      0.010418     -0.014422
      0.78197      5.02271      5.23359        -0.003207     -0.010418     -0.014422
      2.87706      8.02780      2.33618         0.122293      0.000000     -0.192268
      3.89292      3.86264      0.65035         0.036770      0.198263     -0.191994
      3.89292     12.19296      0.65035         0.036770     -0.198263     -0.191994
      8.69506      4.16214      0.70700         0.305271      0.318553     -0.103410
      8.69506     11.89346      0.70700         0.305271     -0.318553     -0.103410
      1.34400      5.12944      0.72489        -0.511205      0.111143     -0.405146
      1.34400     10.92616      0.72489        -0.511205     -0.111143     -0.405146
      8.97007      6.60689      0.62890         0.180192     -0.513487     -0.551140
      8.97007      9.44871      0.62890         0.180192      0.513487     -0.551140
      4.19535      1.47590      0.61382         0.064565     -0.045946     -0.124473
      4.19535     14.57970      0.61382         0.064565      0.045946     -0.124473
      6.12265      2.92933      0.85998         0.067615      0.005048      0.080216
      6.12265     13.12627      0.85998         0.067615     -0.005048      0.080216
      9.49384      5.44467      2.63676         0.017134     -0.283505      0.710248
      9.49384     10.61093      2.63676         0.017134      0.283505      0.710248
      4.50327      2.70048      2.69663        -0.082920     -0.078523     -0.006138
      4.50327     13.35512      2.69663        -0.082920      0.078523     -0.006138
      5.40717      8.02780     10.06131         0.033796      0.000000     -0.117428
      6.46910      0.00000      8.35428         0.281868      0.000000      0.113885
      0.67703      0.00000      9.89483         0.142228      0.000000     -0.267103
      0.82384      2.69625      3.51211         0.069390     -0.011970      0.037992
      0.82384     13.35935      3.51211         0.069390      0.011970      0.037992
      5.34219     13.72349      9.92686         0.197058     -0.066117      0.393674
      5.34219      2.33211      9.92686         0.197058      0.066117      0.393674
      0.45150     10.34504      9.78974         0.169631      0.082310      0.378113
      0.45150      5.71056      9.78974         0.169631     -0.082310      0.378113
      7.53443      2.98245      3.13119         0.122375     -0.041407     -0.088990
      7.53443     13.07315      3.13119         0.122375      0.041407     -0.088990
      5.54498      0.00000      6.06114        -0.008222      0.000000      0.330024
      1.62435      8.02780      7.13181        -0.075506      0.000000      0.261596
      0.83081      8.02780      8.54975        -0.031650      0.000000     -0.098753
      6.84552     10.48600      4.20286        -0.168646      0.054842     -0.053518
      6.84552      5.56960      4.20286        -0.168646     -0.054842     -0.053518
      7.71886      9.98835      5.40823         0.149282     -0.011979      0.120317
      7.71886      6.06725      5.40823         0.149282      0.011979      0.120317
      2.47742     13.86929      7.56352        -0.103189      0.004999      0.200495
      2.47742      2.18631      7.56352        -0.103189     -0.004999      0.200495
      1.12322     14.29025      8.19389         0.101170     -0.105697      0.224616
      1.12322      1.76535      8.19389         0.101170      0.105697      0.224616
      7.60149     10.20258      7.98757        -0.061664     -0.048991      0.114797
      7.60149      5.85302      7.98757        -0.061664      0.048991      0.114797
      6.12732      9.73534      8.13698         0.086352      0.115855      0.207275
      6.12732      6.32026      8.13698         0.086352     -0.115855      0.207275
      0.90892     10.05931      5.12062        -0.050874     -0.067261     -0.138386
      0.90892      5.99629      5.12062        -0.050874      0.067261     -0.138386
      1.20288     11.21486      6.09254        -0.007220      0.107217     -0.083221
      1.20288      4.84074      6.09254        -0.007220     -0.107217     -0.083221
      2.53191      8.02780      3.24542         0.103962      0.000000      0.196219
      3.86034      8.02780      2.36654        -0.241521      0.000000      0.034345
      5.52772      8.02780     11.02349        -0.130036      0.000000      0.245827
      6.30905      8.02780      9.66763        -0.211601      0.000000     -0.076915
      6.12492      0.00000      7.35333        -0.191529      0.000000     -0.278047
      0.94838      0.00000     10.82094        -0.124884      0.000000      0.474955
      5.68182      0.00000      8.91737        -0.135661      0.000000      0.051972
      1.51709      0.00000      9.37888        -0.243582      0.000000      0.063329
      1.55820      2.45333      4.12178        -0.075579      0.021151     -0.062273
      1.55820     13.60227      4.12178        -0.075579     -0.021151     -0.062273
      0.73380      1.93389      2.85726         0.045412      0.033477      0.129973
      0.73380     14.12171      2.85726         0.045412     -0.033477      0.129973
      4.71668     13.82259     10.67315        -0.038814     -0.156804     -0.024328
      4.71668      2.23301     10.67315        -0.038814      0.156804     -0.024328
      6.07017     14.38414     10.11281         0.088353      0.085940      0.030762
      6.07017      1.67146     10.11281         0.088353     -0.085940      0.030762
      9.21166     10.24249     10.28365         0.058833      0.110134     -0.045228
      9.21166      5.81311     10.28365         0.058833     -0.110134     -0.045228
      1.07698      9.65450     10.15436         0.022895     -0.014237     -0.040777
      1.07698      6.40110     10.15436         0.022895      0.014237     -0.040777
      7.49330      1.99502      3.16785         0.017549      0.080828     -0.077295
      7.49330     14.06058      3.16785         0.017549     -0.080828     -0.077295
      7.19402      3.20063      2.20938        -0.126208     -0.089527     -0.057873
      7.19402     12.85497      2.20938        -0.126208      0.089527     -0.057873
      5.98795      0.00000      5.12862         0.123202      0.000000      0.030140
      4.57242      0.00000      5.97042        -0.189763      0.000000      0.024476
 -----------------------------------------------------------------------------------
    total drift:                                0.016201      0.000000      0.040543


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -659.2460382329 eV

  energy  without entropy=     -659.1651306910  energy(sigma->0) =     -659.20558446
 
 d Force = 0.2319878E+00[ 0.136E+00, 0.328E+00]  d Energy = 0.2233861E+00 0.860E-02
 d Force = 0.8466002E+02[ 0.850E+02, 0.844E+02]  d Ewald  = 0.8465966E+02 0.357E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.223386  1 .order   -0.231988   -0.328386   -0.135589
  (g-gl).g = 0.124E+01      g.g   = 0.130E+01  gl.gl    = 0.153E+01
 g(Force)  = 0.130E+01   g(Stress)= 0.000E+00 ortho     = 0.429E-02
 gamma     =   0.81194
 trial     =   0.25116
 opt step  =   0.42779  (harmonic =   0.42779) maximal distance =0.03535246
 next E    =  -659.302318   (d E  =  -0.27967)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2851202E-01  (-0.2597390E+01)
 number of electron     559.9999981 magnetization 
 augmentation part       34.4766257 magnetization 

  free energy =  -0.649740000619E+03  energy without entropy=  -0.649669242668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1208219E+01  (-0.1527966E+01)
 number of electron     559.9999983 magnetization 
 augmentation part       34.3295922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1966
  0.1966

  free energy =  -0.650948219574E+03  energy without entropy=  -0.650911726946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.7847750E+00  (-0.7469897E+00)
 number of electron     559.9999977 magnetization 
 augmentation part       34.9410167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1813
  0.1813  0.1813

  free energy =  -0.650163444563E+03  energy without entropy=  -0.650127849551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3697131E+00  (-0.1901829E+00)
 number of electron     559.9999981 magnetization 
 augmentation part       34.4233536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3781
  0.7107  0.3134  0.1102

  free energy =  -0.649793731451E+03  energy without entropy=  -0.649713275317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.7175377E-01  (-0.1546896E+00)
 number of electron     559.9999982 magnetization 
 augmentation part       34.4652295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4206
  1.0514  0.2624  0.2624  0.1062

  free energy =  -0.649865485224E+03  energy without entropy=  -0.649805510403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8080898E-01  (-0.8703261E-01)
 number of electron     559.9999980 magnetization 
 augmentation part       34.5808617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4977
  1.2101  0.6746  0.2485  0.2485  0.1068

  free energy =  -0.649784676243E+03  energy without entropy=  -0.649705461414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5366314E-02  (-0.2204791E-01)
 number of electron     559.9999982 magnetization 
 augmentation part       34.4361989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6103
  1.7529  0.9542  0.3268  0.2605  0.2605  0.1069

  free energy =  -0.649790042558E+03  energy without entropy=  -0.649717084206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1684129E-01  (-0.4239189E-02)
 number of electron     559.9999982 magnetization 
 augmentation part       34.4156155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6316
  2.0106  0.9141  0.5536  0.1069  0.2449  0.2449  0.3461

  free energy =  -0.649806883853E+03  energy without entropy=  -0.649740528994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3021997E-01  (-0.1731683E-01)
 number of electron     559.9999981 magnetization 
 augmentation part       34.4740848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  2.2817  0.9492  0.6692  0.6692  0.1069  0.2462  0.2462  0.3114

  free energy =  -0.649776663881E+03  energy without entropy=  -0.649694961841E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.2848613E-02  (-0.1617032E-02)
 number of electron     559.9999981 magnetization 
 augmentation part       34.4879992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7156
  2.4123  0.8982  0.8982  0.9169  0.1069  0.2459  0.2459  0.4249  0.2915

  free energy =  -0.649779512494E+03  energy without entropy=  -0.649702380142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1181767E-02  (-0.2867082E-03)
 number of electron     559.9999981 magnetization 
 augmentation part       34.4878998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7265
  2.4864  1.0023  1.0023  0.8186  0.5300  0.5300  0.2457  0.2457  0.1069  0.2971

  free energy =  -0.649778330727E+03  energy without entropy=  -0.649699327139E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.6446409E-04  (-0.4685648E-04)
 number of electron     559.9999981 magnetization 
 augmentation part       34.4878998 magnetization 

  free energy =  -0.649778266263E+03  energy without entropy=  -0.649698770259E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5722       2 -38.8577       3 -38.6895       4 -38.6895       5 -39.0787
       6 -37.4870       7 -37.5038       8 -37.5038       9 -42.2522      10 -42.2522
      11 -45.3728      12 -45.3728      13 -45.0763      14 -45.0915      15 -45.4802
      16 -45.4802      17-100.5383      18-100.5383      19-100.3034      20-100.3034
      21 -96.4742      22 -96.4742      23 -96.3907      24 -96.3907      25 -97.6905
      26 -97.5568      27 -97.4658      28 -97.4658      29 -96.8496      30 -95.5680
      31 -95.8212      32 -95.8212      33 -80.0928      34 -80.0928      35 -80.2855
      36 -80.2855      37 -80.2808      38 -80.2808      39 -80.3505      40 -80.3505
      41 -80.1168      42 -80.1168      43 -80.1402      44 -80.1402      45 -79.6141
      46 -79.6141      47 -79.3384      48 -79.3384      49 -80.1363      50 -78.3347
      51 -78.3347      52 -80.2658      53 -80.2658      54 -81.2790      55 -81.2790
      56 -79.0208      57 -79.0208      58 -77.1755      59 -76.4434      60 -76.4434
      61 -76.4210      62 -76.4210      63 -76.4225      64 -76.4225      65 -76.3383
      66 -76.3383      67 -76.4073      68 -76.4073      69 -76.4873      70 -76.4873
      71 -76.4709      72 -76.4709      73 -76.1811      74 -76.1811      75 -81.6723
      76 -79.9873      77 -81.6626      78 -78.2768      79 -78.2768      80 -81.8488
      81 -81.8488      82 -81.7748      83 -81.7748      84 -77.8825      85 -77.8825
      86 -79.0608      87 -42.4320      88 -44.2453      89 -40.7153      90 -40.7153
      91 -42.3053      92 -42.3053      93 -42.4368      94 -42.4368      95 -43.8875
      96 -43.8875      97 -44.5974      98 -44.5974      99 -44.3555     100 -44.3555
     101 -42.4372     102 -42.4372     103 -42.9845     104 -42.9845     105 -41.4580
     106 -40.8889     107 -45.4948     108 -45.1682     109 -41.9793     110 -45.5994
     111 -44.3358     112 -45.0974     113 -42.0433     114 -42.0433     115 -41.1505
     116 -41.1505     117 -45.5364     118 -45.5364     119 -44.7566     120 -44.7566
     121 -45.4188     122 -45.4188     123 -44.7351     124 -44.7351     125 -41.5137
     126 -41.5137     127 -40.5798     128 -40.5798     129 -41.5489     130 -42.8259
 
 
 
 E-fermi :  -2.4241     XC(G=0):  -4.1740     alpha+bet : -3.1975

 Fermi energy:        -2.4240973601

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8127      2.00000
      2     -31.6007      2.00000
      3     -31.4281      2.00000
      4     -31.4280      2.00000
      5     -30.3033      2.00000
      6     -30.2436      2.00000
      7     -30.2434      2.00000
      8     -30.2317      2.00000
      9     -28.9889      2.00000
     10     -28.9825      2.00000
     11     -28.6850      2.00000
     12     -28.6794      2.00000
     13     -26.3722      2.00000
     14     -26.3635      2.00000
     15     -26.3195      2.00000
     16     -26.2940      2.00000
     17     -26.2600      2.00000
     18     -26.2539      2.00000
     19     -25.8467      2.00000
     20     -25.8343      2.00000
     21     -25.0264      2.00000
     22     -25.0173      2.00000
     23     -25.0168      2.00000
     24     -25.0129      2.00000
     25     -24.9085      2.00000
     26     -24.9058      2.00000
     27     -24.8505      2.00000
     28     -24.8238      2.00000
     29     -24.7461      2.00000
     30     -24.7432      2.00000
     31     -24.6801      2.00000
     32     -24.6358      2.00000
     33     -24.6195      2.00000
     34     -24.6020      2.00000
     35     -24.5397      2.00000
     36     -24.5369      2.00000
     37     -24.5138      2.00000
     38     -24.4962      2.00000
     39     -24.4090      2.00000
     40     -24.3875      2.00000
     41     -23.7421      2.00000
     42     -23.7386      2.00000
     43     -23.4745      2.00000
     44     -22.9224      2.00000
     45     -22.9197      2.00000
     46     -22.8674      2.00000
     47     -22.8640      2.00000
     48     -22.5025      2.00000
     49     -22.4988      2.00000
     50     -21.8605      2.00000
     51     -20.8804      2.00000
     52     -20.8761      2.00000
     53     -20.8355      2.00000
     54     -20.8259      2.00000
     55     -20.8195      2.00000
     56     -20.8014      2.00000
     57     -20.7827      2.00000
     58     -20.7751      2.00000
     59     -20.6276      2.00000
     60     -20.6250      2.00000
     61     -20.6213      2.00000
     62     -20.5955      2.00000
     63     -17.3729      2.00000
     64     -17.1764      2.00000
     65     -17.0716      2.00000
     66     -17.0361      2.00000
     67     -16.6142      2.00000
     68     -15.7525      2.00000
     69     -15.6641      2.00000
     70     -15.6395      2.00000
     71     -15.3741      2.00000
     72     -15.2812      2.00000
     73     -15.1569      2.00000
     74     -15.1374      2.00000
     75     -15.0484      2.00000
     76     -15.0451      2.00000
     77     -15.0173      2.00000
     78     -14.9831      2.00000
     79     -14.9484      2.00000
     80     -14.9380      2.00000
     81     -14.9165      2.00000
     82     -14.9056      2.00000
     83     -14.8638      2.00000
     84     -14.8242      2.00000
     85     -14.7352      2.00000
     86     -14.5645      2.00000
     87     -14.1460      2.00000
     88     -14.1409      2.00000
     89     -14.1155      2.00000
     90     -14.0920      2.00000
     91     -14.0469      2.00000
     92     -14.0445      2.00000
     93     -13.8439      2.00000
     94     -13.8202      2.00000
     95     -13.8057      2.00000
     96     -13.7908      2.00000
     97     -13.7866      2.00000
     98     -13.7766      2.00000
     99     -13.7714      2.00000
    100     -13.7651      2.00000
    101     -13.7408      2.00000
    102     -13.7336      2.00000
    103     -13.7282      2.00000
    104     -13.7191      2.00000
    105     -13.4598      2.00000
    106     -13.3955      2.00000
    107     -12.8910      2.00000
    108     -12.8754      2.00000
    109     -12.8177      2.00000
    110     -12.6799      2.00000
    111     -12.5990      2.00000
    112     -12.5553      2.00000
    113     -12.5232      2.00000
    114     -12.2856      2.00000
    115     -12.2812      2.00000
    116     -12.1698      2.00000
    117     -12.0333      2.00000
    118     -12.0118      2.00000
    119     -11.7016      2.00000
    120     -11.6921      2.00000
    121     -11.5591      2.00000
    122     -11.5434      2.00000
    123     -11.5305      2.00000
    124     -11.3884      2.00000
    125     -11.3651      2.00000
    126     -11.2535      2.00000
    127     -11.2303      2.00000
    128     -11.2217      2.00000
    129     -11.1329      2.00000
    130     -11.0574      2.00000
    131     -11.0549      2.00000
    132     -10.8832      2.00000
    133     -10.8603      2.00000
    134     -10.8104      2.00000
    135     -10.6853      2.00000
    136     -10.6109      2.00000
    137     -10.5930      2.00000
    138     -10.5860      2.00000
    139     -10.4721      2.00000
    140     -10.4681      2.00000
    141     -10.3094      2.00000
    142     -10.2965      2.00000
    143     -10.2467      2.00000
    144     -10.2380      2.00000
    145     -10.1933      2.00000
    146      -9.9330      2.00000
    147      -9.9329      2.00000
    148      -9.9105      2.00000
    149      -9.4617      2.00000
    150      -9.4410      2.00000
    151      -9.3175      2.00000
    152      -9.2454      2.00000
    153      -9.2086      2.00000
    154      -9.1216      2.00000
    155      -9.0077      2.00000
    156      -8.9392      2.00000
    157      -8.9348      2.00000
    158      -8.8697      2.00000
    159      -8.8136      2.00000
    160      -8.7714      2.00000
    161      -8.7319      2.00000
    162      -8.6894      2.00000
    163      -8.6590      2.00000
    164      -8.6336      2.00000
    165      -8.6002      2.00000
    166      -8.5601      2.00000
    167      -8.4744      2.00000
    168      -8.4405      2.00000
    169      -8.4393      2.00000
    170      -8.4285      2.00000
    171      -8.4070      2.00000
    172      -8.3708      2.00000
    173      -8.3645      2.00000
    174      -8.2796      2.00000
    175      -8.2398      2.00000
    176      -8.2150      2.00000
    177      -8.1450      2.00000
    178      -8.1337      2.00000
    179      -8.0807      2.00000
    180      -8.0476      2.00000
    181      -8.0274      2.00000
    182      -8.0158      2.00000
    183      -7.9997      2.00000
    184      -7.9219      2.00000
    185      -7.8954      2.00000
    186      -7.8297      2.00000
    187      -7.7928      2.00000
    188      -7.7478      2.00000
    189      -7.7468      2.00000
    190      -7.7083      2.00000
    191      -7.6296      2.00000
    192      -7.6211      2.00000
    193      -7.5086      2.00000
    194      -7.4665      2.00000
    195      -7.4571      2.00000
    196      -7.4239      2.00000
    197      -7.4175      2.00000
    198      -7.3740      2.00000
    199      -7.3483      2.00000
    200      -7.0755      2.00000
    201      -6.9968      2.00000
    202      -6.9449      2.00000
    203      -6.7852      2.00000
    204      -6.7726      2.00000
    205      -6.6012      2.00000
    206      -6.5021      2.00000
    207      -6.4933      2.00000
    208      -6.4905      2.00000
    209      -6.3842      2.00000
    210      -6.3690      2.00000
    211      -6.3003      2.00000
    212      -6.2818      2.00000
    213      -6.1698      2.00000
    214      -6.1344      2.00000
    215      -6.1247      2.00000
    216      -6.0477      2.00000
    217      -5.9705      2.00000
    218      -5.6101      2.00000
    219      -5.6100      2.00000
    220      -5.5950      2.00000
    221      -5.5471      2.00000
    222      -5.4954      2.00000
    223      -5.4908      2.00000
    224      -5.4427      2.00000
    225      -5.4390      2.00000
    226      -5.3922      2.00000
    227      -5.3541      2.00000
    228      -5.3178      2.00000
    229      -5.3121      2.00000
    230      -5.2749      2.00000
    231      -5.2463      2.00000
    232      -5.1513      2.00000
    233      -5.0275      2.00000
    234      -4.9900      2.00000
    235      -4.9857      2.00000
    236      -4.9425      2.00000
    237      -4.8692      2.00000
    238      -4.8508      2.00000
    239      -4.8363      2.00000
    240      -4.7588      2.00000
    241      -4.7088      2.00000
    242      -4.7041      2.00000
    243      -4.6647      2.00000
    244      -4.6303      2.00000
    245      -4.6230      2.00000
    246      -4.5371      2.00000
    247      -4.5108      2.00000
    248      -4.4556      2.00000
    249      -4.4451      2.00000
    250      -4.4112      2.00000
    251      -4.3208      2.00000
    252      -4.3143      2.00000
    253      -4.2896      2.00000
    254      -4.2497      2.00000
    255      -4.2317      2.00000
    256      -4.2052      2.00000
    257      -4.2002      2.00000
    258      -4.1700      2.00000
    259      -4.1232      2.00000
    260      -3.8923      2.00000
    261      -3.7375      2.00000
    262      -3.5762      2.00000
    263      -3.5660      2.00000
    264      -3.5187      2.00000
    265      -3.4431      2.00000
    266      -3.2625      2.00000
    267      -3.2004      2.00000
    268      -3.1625      2.00000
    269      -2.7793      2.00000
    270      -2.7096      2.00000
    271      -2.6759      2.00000
    272      -2.6449      2.00000
    273      -2.6132      2.00000
    274      -2.6091      2.00000
    275      -2.5574      1.99984
    276      -2.5533      1.99974
    277      -2.5514      1.99968
    278      -2.5222      1.99449
    279      -2.4668      1.77286
    280      -2.4168      0.83633
    281      -2.3988      0.47448
    282      -2.3428      0.02149
    283      -1.9323      0.00000
    284      -1.0930      0.00000
    285      -0.9091      0.00000
    286      -0.8548      0.00000
    287      -0.6569      0.00000
    288      -0.3557      0.00000
    289      -0.2900      0.00000
    290      -0.2643      0.00000
    291      -0.1672      0.00000
    292       0.1552      0.00000
    293       0.2138      0.00000
    294       0.7103      0.00000
    295       0.7461      0.00000
    296       0.8597      0.00000
    297       0.8846      0.00000
    298       1.1599      0.00000
    299       1.2522      0.00000
    300       1.3914      0.00000
    301       1.6297      0.00000
    302       1.6996      0.00000
    303       1.7770      0.00000
    304       1.8177      0.00000
    305       1.8647      0.00000
    306       1.8770      0.00000
    307       1.9464      0.00000
    308       2.0423      0.00000
    309       2.1757      0.00000
    310       2.2913      0.00000
    311       2.3332      0.00000
    312       2.3882      0.00000
    313       2.4749      0.00000
    314       2.5244      0.00000
    315       2.5681      0.00000
    316       2.5747      0.00000
    317       2.6427      0.00000
    318       2.6797      0.00000
    319       2.7130      0.00000
    320       2.7853      0.00000
    321       2.8296      0.00000
    322       2.8704      0.00000
    323       2.8708      0.00000
    324       2.9318      0.00000
    325       2.9455      0.00000
    326       2.9506      0.00000
    327       3.0130      0.00000
    328       3.1030      0.00000
    329       3.1448      0.00000
    330       3.1472      0.00000
    331       3.1919      0.00000
    332       3.2031      0.00000
    333       3.2703      0.00000
    334       3.2960      0.00000
    335       3.3389      0.00000
    336       3.3555      0.00000
    337       3.4382      0.00000
    338       3.4835      0.00000
    339       3.5385      0.00000
    340       3.5472      0.00000
    341       3.5535      0.00000
    342       3.5743      0.00000
    343       3.6179      0.00000
    344       3.6982      0.00000
    345       3.7270      0.00000
    346       3.7320      0.00000
    347       3.7535      0.00000
    348       3.8331      0.00000
    349       3.8697      0.00000
    350       3.8908      0.00000
    351       3.9249      0.00000
    352       3.9561      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8127      2.00000
      2     -31.6007      2.00000
      3     -31.4281      2.00000
      4     -31.4280      2.00000
      5     -30.3033      2.00000
      6     -30.2436      2.00000
      7     -30.2434      2.00000
      8     -30.2317      2.00000
      9     -28.9887      2.00000
     10     -28.9823      2.00000
     11     -28.6853      2.00000
     12     -28.6796      2.00000
     13     -26.3722      2.00000
     14     -26.3635      2.00000
     15     -26.3195      2.00000
     16     -26.2942      2.00000
     17     -26.2602      2.00000
     18     -26.2543      2.00000
     19     -25.8463      2.00000
     20     -25.8339      2.00000
     21     -25.0269      2.00000
     22     -25.0171      2.00000
     23     -25.0166      2.00000
     24     -25.0131      2.00000
     25     -24.9087      2.00000
     26     -24.9060      2.00000
     27     -24.8469      2.00000
     28     -24.8201      2.00000
     29     -24.7463      2.00000
     30     -24.7436      2.00000
     31     -24.6794      2.00000
     32     -24.6374      2.00000
     33     -24.6201      2.00000
     34     -24.6019      2.00000
     35     -24.5449      2.00000
     36     -24.5367      2.00000
     37     -24.5122      2.00000
     38     -24.4984      2.00000
     39     -24.4088      2.00000
     40     -24.3874      2.00000
     41     -23.7418      2.00000
     42     -23.7383      2.00000
     43     -23.4745      2.00000
     44     -22.9225      2.00000
     45     -22.9198      2.00000
     46     -22.8675      2.00000
     47     -22.8641      2.00000
     48     -22.5022      2.00000
     49     -22.4985      2.00000
     50     -21.8605      2.00000
     51     -20.8782      2.00000
     52     -20.8722      2.00000
     53     -20.8355      2.00000
     54     -20.8308      2.00000
     55     -20.8210      2.00000
     56     -20.8019      2.00000
     57     -20.7843      2.00000
     58     -20.7743      2.00000
     59     -20.6271      2.00000
     60     -20.6248      2.00000
     61     -20.6207      2.00000
     62     -20.5956      2.00000
     63     -17.3763      2.00000
     64     -17.1744      2.00000
     65     -17.0715      2.00000
     66     -17.0313      2.00000
     67     -16.6183      2.00000
     68     -15.7525      2.00000
     69     -15.6618      2.00000
     70     -15.6393      2.00000
     71     -15.3727      2.00000
     72     -15.2794      2.00000
     73     -15.1586      2.00000
     74     -15.1079      2.00000
     75     -15.0500      2.00000
     76     -15.0333      2.00000
     77     -15.0095      2.00000
     78     -14.9924      2.00000
     79     -14.9487      2.00000
     80     -14.9311      2.00000
     81     -14.9149      2.00000
     82     -14.9132      2.00000
     83     -14.8591      2.00000
     84     -14.7815      2.00000
     85     -14.7630      2.00000
     86     -14.6260      2.00000
     87     -14.1639      2.00000
     88     -14.1488      2.00000
     89     -14.0969      2.00000
     90     -14.0952      2.00000
     91     -14.0710      2.00000
     92     -14.0610      2.00000
     93     -13.8432      2.00000
     94     -13.8224      2.00000
     95     -13.8083      2.00000
     96     -13.7906      2.00000
     97     -13.7905      2.00000
     98     -13.7749      2.00000
     99     -13.7709      2.00000
    100     -13.7661      2.00000
    101     -13.7396      2.00000
    102     -13.7295      2.00000
    103     -13.7291      2.00000
    104     -13.7210      2.00000
    105     -13.4518      2.00000
    106     -13.3976      2.00000
    107     -12.8984      2.00000
    108     -12.7954      2.00000
    109     -12.7720      2.00000
    110     -12.6769      2.00000
    111     -12.6149      2.00000
    112     -12.5862      2.00000
    113     -12.4596      2.00000
    114     -12.3301      2.00000
    115     -12.3153      2.00000
    116     -12.1643      2.00000
    117     -12.0681      2.00000
    118     -12.0004      2.00000
    119     -11.6813      2.00000
    120     -11.6787      2.00000
    121     -11.5788      2.00000
    122     -11.5690      2.00000
    123     -11.5306      2.00000
    124     -11.3688      2.00000
    125     -11.3591      2.00000
    126     -11.2675      2.00000
    127     -11.2423      2.00000
    128     -11.2213      2.00000
    129     -11.1368      2.00000
    130     -11.0575      2.00000
    131     -11.0531      2.00000
    132     -10.8860      2.00000
    133     -10.8546      2.00000
    134     -10.8023      2.00000
    135     -10.6801      2.00000
    136     -10.5995      2.00000
    137     -10.5767      2.00000
    138     -10.5526      2.00000
    139     -10.4517      2.00000
    140     -10.4464      2.00000
    141     -10.3703      2.00000
    142     -10.3442      2.00000
    143     -10.2572      2.00000
    144     -10.2494      2.00000
    145     -10.1939      2.00000
    146      -9.9302      2.00000
    147      -9.9235      2.00000
    148      -9.9024      2.00000
    149      -9.4007      2.00000
    150      -9.3527      2.00000
    151      -9.3313      2.00000
    152      -9.2727      2.00000
    153      -9.2607      2.00000
    154      -9.2177      2.00000
    155      -8.9828      2.00000
    156      -8.9367      2.00000
    157      -8.9177      2.00000
    158      -8.8428      2.00000
    159      -8.8187      2.00000
    160      -8.7541      2.00000
    161      -8.7163      2.00000
    162      -8.6702      2.00000
    163      -8.6699      2.00000
    164      -8.6475      2.00000
    165      -8.5727      2.00000
    166      -8.5576      2.00000
    167      -8.5361      2.00000
    168      -8.4691      2.00000
    169      -8.4668      2.00000
    170      -8.4496      2.00000
    171      -8.3970      2.00000
    172      -8.3518      2.00000
    173      -8.3392      2.00000
    174      -8.3058      2.00000
    175      -8.2189      2.00000
    176      -8.1948      2.00000
    177      -8.1652      2.00000
    178      -8.1584      2.00000
    179      -8.1325      2.00000
    180      -8.0738      2.00000
    181      -8.0036      2.00000
    182      -7.9948      2.00000
    183      -7.9483      2.00000
    184      -7.9203      2.00000
    185      -7.9031      2.00000
    186      -7.8335      2.00000
    187      -7.8096      2.00000
    188      -7.7568      2.00000
    189      -7.7229      2.00000
    190      -7.6321      2.00000
    191      -7.6246      2.00000
    192      -7.5820      2.00000
    193      -7.5402      2.00000
    194      -7.4989      2.00000
    195      -7.4627      2.00000
    196      -7.4480      2.00000
    197      -7.3954      2.00000
    198      -7.3821      2.00000
    199      -7.3567      2.00000
    200      -7.0645      2.00000
    201      -6.9789      2.00000
    202      -6.9491      2.00000
    203      -6.8012      2.00000
    204      -6.7673      2.00000
    205      -6.6145      2.00000
    206      -6.5141      2.00000
    207      -6.4888      2.00000
    208      -6.4741      2.00000
    209      -6.4168      2.00000
    210      -6.3717      2.00000
    211      -6.3120      2.00000
    212      -6.2813      2.00000
    213      -6.1648      2.00000
    214      -6.1260      2.00000
    215      -6.0613      2.00000
    216      -5.9915      2.00000
    217      -5.9865      2.00000
    218      -5.6418      2.00000
    219      -5.6133      2.00000
    220      -5.5845      2.00000
    221      -5.5647      2.00000
    222      -5.4917      2.00000
    223      -5.4910      2.00000
    224      -5.4462      2.00000
    225      -5.4303      2.00000
    226      -5.4009      2.00000
    227      -5.3581      2.00000
    228      -5.3049      2.00000
    229      -5.2973      2.00000
    230      -5.2737      2.00000
    231      -5.2441      2.00000
    232      -5.2021      2.00000
    233      -5.0317      2.00000
    234      -4.9508      2.00000
    235      -4.9487      2.00000
    236      -4.9165      2.00000
    237      -4.8949      2.00000
    238      -4.8508      2.00000
    239      -4.8219      2.00000
    240      -4.7697      2.00000
    241      -4.7126      2.00000
    242      -4.7065      2.00000
    243      -4.6531      2.00000
    244      -4.6167      2.00000
    245      -4.6148      2.00000
    246      -4.5640      2.00000
    247      -4.5300      2.00000
    248      -4.4615      2.00000
    249      -4.4473      2.00000
    250      -4.4163      2.00000
    251      -4.3564      2.00000
    252      -4.3428      2.00000
    253      -4.2585      2.00000
    254      -4.2582      2.00000
    255      -4.2523      2.00000
    256      -4.2326      2.00000
    257      -4.1909      2.00000
    258      -4.1787      2.00000
    259      -4.1301      2.00000
    260      -3.8927      2.00000
    261      -3.7458      2.00000
    262      -3.5767      2.00000
    263      -3.5578      2.00000
    264      -3.5236      2.00000
    265      -3.4432      2.00000
    266      -3.2622      2.00000
    267      -3.2006      2.00000
    268      -3.1992      2.00000
    269      -2.7079      2.00000
    270      -2.6723      2.00000
    271      -2.6491      2.00000
    272      -2.6114      2.00000
    273      -2.5805      1.99999
    274      -2.5551      1.99979
    275      -2.5482      1.99955
    276      -2.5007      1.96979
    277      -2.5003      1.96890
    278      -2.4877      1.92815
    279      -2.4779      1.87172
    280      -2.4547      1.61299
    281      -2.4179      0.86132
    282      -2.4099      0.68888
    283      -1.6498      0.00000
    284      -1.6049      0.00000
    285      -1.5352      0.00000
    286      -1.4870      0.00000
    287      -0.3747      0.00000
    288      -0.3189      0.00000
    289       0.0048      0.00000
    290       0.1505      0.00000
    291       0.3976      0.00000
    292       0.5417      0.00000
    293       0.5915      0.00000
    294       0.6771      0.00000
    295       0.8937      0.00000
    296       0.9843      0.00000
    297       1.0738      0.00000
    298       1.1210      0.00000
    299       1.1552      0.00000
    300       1.2320      0.00000
    301       1.4055      0.00000
    302       1.5185      0.00000
    303       1.5640      0.00000
    304       1.8272      0.00000
    305       1.8381      0.00000
    306       1.8666      0.00000
    307       2.0165      0.00000
    308       2.0517      0.00000
    309       2.1237      0.00000
    310       2.1305      0.00000
    311       2.1899      0.00000
    312       2.2691      0.00000
    313       2.3028      0.00000
    314       2.4070      0.00000
    315       2.4708      0.00000
    316       2.4831      0.00000
    317       2.5864      0.00000
    318       2.6090      0.00000
    319       2.6783      0.00000
    320       2.6824      0.00000
    321       2.7808      0.00000
    322       2.8417      0.00000
    323       2.8874      0.00000
    324       2.9789      0.00000
    325       3.0129      0.00000
    326       3.0521      0.00000
    327       3.0843      0.00000
    328       3.1605      0.00000
    329       3.1610      0.00000
    330       3.1799      0.00000
    331       3.2224      0.00000
    332       3.2495      0.00000
    333       3.2672      0.00000
    334       3.3335      0.00000
    335       3.3356      0.00000
    336       3.3792      0.00000
    337       3.4237      0.00000
    338       3.4467      0.00000
    339       3.4581      0.00000
    340       3.5076      0.00000
    341       3.5087      0.00000
    342       3.5728      0.00000
    343       3.6271      0.00000
    344       3.6444      0.00000
    345       3.6663      0.00000
    346       3.6997      0.00000
    347       3.7428      0.00000
    348       3.7696      0.00000
    349       3.8018      0.00000
    350       3.8131      0.00000
    351       3.8637      0.00000
    352       3.9259      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.652  -0.338  -0.000  -0.009  -0.001  -0.000  -0.008  -0.001
 -0.338  -1.837  -0.000  -0.011  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000 -17.332  -0.000  -0.000 -17.065  -0.000  -0.000
 -0.009  -0.011  -0.000 -17.339  -0.003  -0.000 -17.072  -0.003
 -0.001  -0.000  -0.000  -0.003 -17.341  -0.000  -0.003 -17.074
 -0.000  -0.000 -17.065  -0.000  -0.000 -16.795  -0.000  -0.000
 -0.008  -0.011  -0.000 -17.072  -0.003  -0.000 -16.802  -0.003
 -0.001  -0.000  -0.000  -0.003 -17.074  -0.000  -0.003 -16.804
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.010  -0.000  -0.000  -0.010  -0.000  -0.000
 -0.001  -0.000   0.000  -0.012   0.000   0.000  -0.011   0.000
 -0.002  -0.001  -0.000  -0.000  -0.010  -0.000  -0.000  -0.010
 -0.004  -0.001  -0.000   0.000  -0.001  -0.000   0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.005   0.000  -0.165   0.001   0.000   0.168  -0.001   0.000   0.000   0.001   0.002   0.003
 -0.005   0.239   0.000   0.328  -0.003   0.000  -0.235   0.002   0.000   0.000  -0.001  -0.012  -0.011
  0.000   0.000   3.876   0.000   0.000  -1.821   0.000   0.000  -0.031   0.077   0.000   0.000   0.000
 -0.165   0.328   0.000   3.209  -0.399   0.000  -1.252   0.357   0.000   0.000   0.087  -0.040  -0.023
  0.001  -0.003   0.000  -0.399   2.978   0.000   0.357  -1.037   0.000   0.000  -0.027   0.023   0.044
  0.000   0.000  -1.821   0.000   0.000   1.779   0.000   0.000   0.027  -0.053   0.000   0.000   0.000
  0.168  -0.235   0.000  -1.252   0.357   0.000   1.304  -0.317   0.000   0.000  -0.059   0.036   0.020
 -0.001   0.002   0.000   0.357  -1.037   0.000  -0.317   1.105   0.000   0.000   0.023  -0.005  -0.038
  0.000   0.000  -0.031   0.000   0.000   0.027   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.077   0.000   0.000  -0.053   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.001  -0.001   0.000   0.087  -0.027   0.000  -0.059   0.023   0.000   0.000   0.008  -0.002   0.001
  0.002  -0.012   0.000  -0.040   0.023   0.000   0.036  -0.005   0.000   0.000  -0.002   0.003   0.000
  0.003  -0.011   0.000  -0.023   0.044   0.000   0.020  -0.038   0.000   0.000   0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193119
  Edisp (eV):   -9.51905

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  112706.20206111989.45270************     0.00000     0.00000   244.11611
  Hartree121797.01028121508.50444************    -0.00000    -0.00000   206.76071
  E(xc)   -2501.83218 -2504.18247 -2499.90228    -0.00000    -0.00000     0.81372
  Local  ************************227620.90411    -0.00000     0.00000  -444.08756
  n-local  -659.68648  -665.53695  -677.98440    -0.00000     0.00000    -2.24139
  augment   149.81049   160.99257   156.55648     0.00000     0.00000    -0.22649
  Kinetic 10159.66906 10316.31658 10210.35211    -0.00000    -0.00000    -5.23335
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.47197   -11.56644    -8.34760    -0.00000     0.00000     0.19372
  -------------------------------------------------------------------------------------
  Total      10.79743     1.60957     6.75445     0.00000     0.00000     0.09547
  in kB       4.69518     0.69991     2.93713     0.00000     0.00000     0.04152
  external pressure =        2.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.928E+02 -.156E-11 0.625E+03   -.931E+02 -.309E-13 -.629E+03   -.114E-01 0.000E+00 0.403E+01   0.186E+00 -.551E-12 -.594E+00
   -.553E+02 -.258E-11 0.897E+02   0.565E+02 0.390E-13 -.924E+02   -.116E+01 0.000E+00 0.294E+01   0.151E-01 -.661E-12 -.250E+00
   0.667E+02 -.503E+02 0.133E+02   -.672E+02 0.502E+02 -.171E+02   0.244E+00 0.181E+00 0.358E+01   0.499E-01 -.104E+00 -.450E-01
   0.667E+02 0.503E+02 0.133E+02   -.672E+02 -.502E+02 -.171E+02   0.244E+00 -.181E+00 0.358E+01   0.499E-01 0.104E+00 -.450E-01
   -.629E+02 -.235E-11 0.884E+02   0.632E+02 0.422E-13 -.918E+02   -.240E+00 0.000E+00 0.354E+01   -.328E-02 0.181E-12 -.960E-01
   0.891E+02 0.382E-12 0.634E+03   -.889E+02 -.133E-13 -.639E+03   -.652E-01 0.000E+00 0.417E+01   -.135E+00 0.629E-12 0.190E+00
   -.539E+02 -.839E+02 0.667E+03   0.546E+02 0.833E+02 -.671E+03   -.267E+00 0.460E+00 0.390E+01   -.302E+00 0.278E+00 -.190E+00
   -.539E+02 0.839E+02 0.667E+03   0.546E+02 -.833E+02 -.671E+03   -.267E+00 -.460E+00 0.390E+01   -.302E+00 -.278E+00 -.190E+00
   -.511E+00 -.218E+01 0.773E+02   0.687E+00 0.151E+01 -.794E+02   -.688E-01 0.528E+00 0.197E+01   0.897E-02 -.434E-01 -.754E-01
   -.511E+00 0.218E+01 0.773E+02   0.687E+00 -.151E+01 -.794E+02   -.688E-01 -.528E+00 0.197E+01   0.897E-02 0.434E-01 -.754E-01
   -.115E+02 -.620E+01 -.302E+03   0.111E+02 0.600E+01 0.298E+03   0.479E+00 0.925E-01 0.365E+01   -.229E-02 0.127E-01 -.225E-01
   -.115E+02 0.620E+01 -.302E+03   0.111E+02 -.600E+01 0.298E+03   0.479E+00 -.925E-01 0.365E+01   -.229E-02 -.127E-01 -.225E-01
   0.129E+02 0.431E-12 -.311E+03   -.136E+02 0.136E-14 0.309E+03   0.534E+00 0.000E+00 0.221E+01   0.305E-02 -.151E-12 -.933E-02
   0.189E+02 0.403E-12 -.310E+03   -.194E+02 0.631E-14 0.307E+03   0.342E+00 0.000E+00 0.231E+01   0.168E-01 0.571E-13 -.377E-01
   -.485E+01 0.116E+02 -.302E+03   0.409E+01 -.107E+02 0.298E+03   0.651E+00 -.107E+01 0.358E+01   0.188E-02 0.253E-02 -.160E-01
   -.485E+01 -.116E+02 -.302E+03   0.409E+01 0.107E+02 0.298E+03   0.651E+00 0.107E+01 0.358E+01   0.188E-02 -.253E-02 -.160E-01
   -.103E+02 -.785E-02 -.462E+03   0.942E+01 -.919E+00 0.457E+03   0.999E+00 0.102E+01 0.425E+01   0.291E-02 -.173E-01 -.754E-01
   -.103E+02 0.785E-02 -.462E+03   0.942E+01 0.919E+00 0.457E+03   0.999E+00 -.102E+01 0.425E+01   0.291E-02 0.173E-01 -.754E-01
   -.397E+01 -.337E+01 -.457E+03   0.418E+01 0.407E+01 0.449E+03   -.222E+00 -.867E+00 0.712E+01   0.748E-02 0.456E-02 -.129E+00
   -.397E+01 0.337E+01 -.457E+03   0.418E+01 -.407E+01 0.449E+03   -.222E+00 0.867E+00 0.712E+01   0.748E-02 -.456E-02 -.129E+00
   0.930E+01 0.315E+01 0.825E+03   -.945E+01 -.376E+01 -.828E+03   -.892E-01 0.772E+00 0.341E+01   -.105E+00 0.210E+00 -.312E+00
   0.930E+01 -.315E+01 0.825E+03   -.945E+01 0.376E+01 -.828E+03   -.892E-01 -.772E+00 0.341E+01   -.105E+00 -.210E+00 -.312E+00
   -.130E+02 0.752E+01 0.791E+03   0.121E+02 -.748E+01 -.793E+03   0.101E+01 -.371E+00 0.222E+01   0.643E-01 0.163E+00 0.125E+00
   -.130E+02 -.752E+01 0.791E+03   0.121E+02 0.748E+01 -.793E+03   0.101E+01 0.371E+00 0.222E+01   0.643E-01 -.163E+00 0.125E+00
   0.669E+02 0.645E-12 0.332E+01   -.671E+02 0.260E-13 -.379E+01   0.332E+00 0.000E+00 0.684E+00   -.423E-01 -.374E-12 -.256E+00
   -.711E+02 0.118E-11 -.364E+03   0.715E+02 0.165E-13 0.363E+03   -.478E+00 0.000E+00 0.666E+00   0.958E-02 0.539E-13 -.189E+00
   -.272E+02 -.833E+02 -.155E+03   0.277E+02 0.837E+02 0.154E+03   -.385E+00 -.354E+00 0.103E+01   -.282E-01 -.329E-01 -.389E-01
   -.272E+02 0.833E+02 -.155E+03   0.277E+02 -.837E+02 0.154E+03   -.385E+00 0.354E+00 0.103E+01   -.282E-01 0.329E-01 -.389E-01
   -.406E+02 -.903E-12 0.470E+03   0.407E+02 0.249E-13 -.471E+03   -.143E+00 0.000E+00 0.155E+01   0.103E+00 0.302E-12 0.129E-01
   0.526E+02 0.180E-11 0.837E+03   -.528E+02 -.120E-13 -.839E+03   0.371E+00 0.000E+00 0.134E+01   -.929E-01 0.410E-12 -.381E-01
   0.184E+02 -.817E+02 0.629E+03   -.189E+02 0.817E+02 -.630E+03   0.291E+00 -.976E-01 0.155E+01   0.121E+00 0.136E+00 -.152E+00
   0.184E+02 0.817E+02 0.629E+03   -.189E+02 -.817E+02 -.630E+03   0.291E+00 0.976E-01 0.155E+01   0.121E+00 -.136E+00 -.152E+00
   -.756E+02 -.205E+03 -.668E+03   0.877E+02 0.241E+03 0.678E+03   -.125E+02 -.361E+02 -.980E+01   0.773E-02 0.153E-01 -.844E-01
   -.756E+02 0.205E+03 -.668E+03   0.877E+02 -.241E+03 0.678E+03   -.125E+02 0.361E+02 -.980E+01   0.773E-02 -.153E-01 -.844E-01
   -.900E+02 0.211E+03 -.666E+03   0.104E+03 -.246E+03 0.676E+03   -.139E+02 0.358E+02 -.970E+01   -.120E-01 -.628E-02 -.100E+00
   -.900E+02 -.211E+03 -.666E+03   0.104E+03 0.246E+03 0.676E+03   -.139E+02 -.358E+02 -.970E+01   -.120E-01 0.628E-02 -.100E+00
   0.222E+03 0.718E+01 -.626E+03   -.262E+03 -.371E+01 0.633E+03   0.399E+02 -.322E+01 -.647E+01   0.208E-02 -.835E-03 -.738E-01
   0.222E+03 -.718E+01 -.626E+03   -.262E+03 0.371E+01 0.633E+03   0.399E+02 0.322E+01 -.647E+01   0.208E-02 0.835E-03 -.738E-01
   -.863E+02 -.180E+03 -.649E+03   0.103E+03 0.211E+03 0.659E+03   -.169E+02 -.313E+02 -.101E+02   0.143E-01 -.566E-02 -.573E-01
   -.863E+02 0.180E+03 -.649E+03   0.103E+03 -.211E+03 0.659E+03   -.169E+02 0.313E+02 -.101E+02   0.143E-01 0.566E-02 -.573E-01
   -.807E+02 0.167E+03 -.661E+03   0.975E+02 -.196E+03 0.672E+03   -.168E+02 0.301E+02 -.111E+02   0.483E-01 0.169E-01 -.154E+00
   -.807E+02 -.167E+03 -.661E+03   0.975E+02 0.196E+03 0.672E+03   -.168E+02 -.301E+02 -.111E+02   0.483E-01 -.169E-01 -.154E+00
   0.206E+03 -.252E+01 -.612E+03   -.243E+03 -.202E+01 0.618E+03   0.378E+02 0.444E+01 -.560E+01   -.109E-01 0.121E-01 -.145E+00
   0.206E+03 0.252E+01 -.612E+03   -.243E+03 0.202E+01 0.618E+03   0.378E+02 -.444E+01 -.560E+01   -.109E-01 -.121E-01 -.145E+00
   -.212E+02 -.429E+02 0.892E+02   0.223E+02 0.471E+02 -.138E+03   -.952E+00 -.406E+01 0.492E+02   0.179E-01 -.476E-01 -.109E+00
   -.212E+02 0.429E+02 0.892E+02   0.223E+02 -.471E+02 -.138E+03   -.952E+00 0.406E+01 0.492E+02   0.179E-01 0.476E-01 -.109E+00
   -.200E+02 0.124E+02 0.128E+03   0.234E+02 -.137E+02 -.181E+03   -.326E+01 0.132E+01 0.531E+02   -.665E-02 -.419E-01 -.131E+00
   -.200E+02 -.124E+02 0.128E+03   0.234E+02 0.137E+02 -.181E+03   -.326E+01 -.132E+01 0.531E+02   -.665E-02 0.419E-01 -.131E+00
   0.633E+02 0.116E-11 -.674E+03   -.355E+02 0.980E-14 0.683E+03   -.276E+02 0.000E+00 -.886E+01   -.458E-01 0.505E-13 -.246E+00
   -.229E+01 0.572E+02 0.326E+01   0.550E+01 -.231E+02 0.176E+01   -.322E+01 -.339E+02 -.487E+01   0.553E-01 -.639E-01 -.169E+00
   -.229E+01 -.572E+02 0.326E+01   0.550E+01 0.231E+02 0.176E+01   -.322E+01 0.339E+02 -.487E+01   0.553E-01 0.639E-01 -.169E+00
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 -----------------------------------------------------------------------------------------------
   -.558E+02 0.401E-10 -.304E+03   0.483E-12 -.118E-13 -.213E-12   0.561E+02 0.000E+00 0.312E+03   -.241E+00 0.250E-11 -.851E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.35097      8.02780      2.80353        -0.107066      0.000000     -0.236615
      4.73458      8.02780      5.10419        -0.003476      0.000000      0.062047
      5.58580     12.97389      4.98340        -0.082217     -0.036434     -0.156968
      5.58580      3.08171      4.98340        -0.082217      0.036434     -0.156968
      0.05599      0.00000      5.03320         0.042149      0.000000      0.109287
      3.70359      0.00000      2.77017         0.018839      0.000000     -0.134124
      2.80395      4.97329      2.84724         0.016060      0.100386     -0.114568
      2.80395     11.08231      2.84724         0.016060     -0.100386     -0.114568
      8.98293     11.97927      3.97676         0.103595     -0.177906     -0.236396
      8.98293      4.07633      3.97676         0.103595      0.177906     -0.236396
      1.24397     11.95924      8.79369         0.077586     -0.134004     -0.167192
      1.24397      4.09636      8.79369         0.077586      0.134004     -0.167192
      8.35192      0.00000      8.99212        -0.213926      0.000000      0.041979
      3.54673      8.02780      8.97554        -0.132272      0.000000     -0.104564
      6.03256     12.14430      8.86649        -0.089719     -0.126788     -0.193435
      6.03256      3.91130      8.86649        -0.089719      0.126788     -0.193435
      8.46833     13.33481      7.23369         0.152151      0.073149     -0.939202
      8.46833      2.72079      7.23369         0.152151     -0.073149     -0.939202
      3.73408     10.75931      7.20961        -0.020393     -0.189419     -0.255447
      3.73408      5.29629      7.20961        -0.020393      0.189419     -0.255447
      9.53046      5.32026      1.10572        -0.351673      0.374489     -0.000152
      9.53046     10.73534      1.10572        -0.351673     -0.374489     -0.000152
      4.68635      2.74645      1.19621         0.132330     -0.160165      0.214648
      4.68635     13.30915      1.19621         0.132330      0.160165      0.214648
      1.48677      8.02780      5.26811         0.059396      0.000000     -0.060149
      7.65449      8.02780      6.57922        -0.049872      0.000000      0.272664
      2.78293     14.24445      5.79448         0.022061     -0.007071      0.039279
      2.78293      1.81115      5.79448         0.022061      0.007071      0.039279
      6.89169      0.00000      3.60026         0.039681      0.000000     -0.044685
      0.71572      0.00000      2.24391         0.005546      0.000000     -0.204443
      5.69381      6.19051      3.00008        -0.050495     -0.061571     -0.105919
      5.69381      9.86509      3.00008        -0.050495      0.061571     -0.105919
      4.46986     11.92776      7.80251        -0.371866     -0.391255      0.005864
      4.46986      4.12784      7.80251        -0.371866      0.391255      0.005864
      9.22294     12.16920      7.79325        -0.293811      0.152870      0.017318
      9.22294      3.88640      7.79325        -0.293811     -0.152870      0.017318
      7.07218     13.20889      7.69951        -0.165133      0.254397      0.007451
      7.07218      2.84671      7.69951        -0.165133     -0.254397      0.007451
      9.04729     14.60602      7.82184         0.050809     -0.279650     -0.046802
      9.04729      1.44958      7.82184         0.050809      0.279650     -0.046802
      4.29468      9.48655      7.84093         0.037085      0.522958     -0.073404
      4.29468      6.56905      7.84093         0.037085     -0.522958     -0.073404
      2.30200     10.87481      7.63475         0.235681     -0.098195      0.127529
      2.30200      5.18079      7.63475         0.235681      0.098195      0.127529
      8.52283     13.39989      5.78010         0.168073      0.080823      0.536773
      8.52283      2.65571      5.78010         0.168073     -0.080823      0.536773
      3.84450     10.71725      5.77360         0.180814     -0.002661      0.103266
      3.84450      5.33835      5.77360         0.180814      0.002661      0.103266
      1.72131      8.02780      8.16559         0.177493      0.000000     -0.322120
      7.48990     10.82892      4.95708         0.089380      0.041997      0.000698
      7.48990      5.22668      4.95708         0.089380     -0.041997      0.000698
      1.95283     13.81363      8.48266         0.153807     -0.043849     -0.040074
      1.95283      2.24197      8.48266         0.153807      0.043849     -0.040074
      6.83203     10.27615      8.60030        -0.046688      0.206319      0.042846
      6.83203      5.77945      8.60030        -0.046688     -0.206319      0.042846
      0.77845     11.03448      5.23086         0.054827     -0.030560      0.029480
      0.77845      5.02112      5.23086         0.054827      0.030560      0.029480
      2.87474      8.02780      2.33867         0.371592      0.000000     -0.261187
      3.89642      3.86154      0.65389        -0.031438      0.314238     -0.265848
      3.89642     12.19406      0.65389        -0.031438     -0.314238     -0.265848
      8.69378      4.16061      0.71161         0.398448      0.462294     -0.061345
      8.69378     11.89499      0.71161         0.398448     -0.462294     -0.061345
      1.34667      5.13020      0.71934        -0.646178      0.146660     -0.323746
      1.34667     10.92540      0.71934        -0.646178     -0.146660     -0.323746
      8.96433      6.61209      0.62177         0.292336     -0.753975     -0.437343
      8.96433      9.44351      0.62177         0.292336      0.753975     -0.437343
      4.19565      1.47666      0.61553         0.105113     -0.003095     -0.127873
      4.19565     14.57894      0.61553         0.105113      0.003095     -0.127873
      6.12600      2.92994      0.86699        -0.061726     -0.021435      0.085251
      6.12600     13.12566      0.86699        -0.061726      0.021435      0.085251
      9.49280      5.45135      2.63559         0.057082     -0.270080      0.828129
      9.49280     10.60425      2.63559         0.057082      0.270080      0.828129
      4.49897      2.70005      2.69410        -0.092680     -0.082919      0.195707
      4.49897     13.35555      2.69410        -0.092680      0.082919      0.195707
      5.40127      8.02780     10.06276         0.152949      0.000000     -0.233330
      6.46935      0.00000      8.35532         0.292552      0.000000     -0.118655
      0.67137      0.00000      9.89907         0.325252      0.000000     -0.532917
      0.82326      2.69293      3.51330         0.041403      0.079128      0.037275
      0.82326     13.36267      3.51330         0.041403     -0.079128      0.037275
      5.34987     13.71386      9.93629         0.347724     -0.024378      0.258125
      5.34987      2.34174      9.93629         0.347724      0.024378      0.258125
      0.45804     10.35114      9.79971         0.196269      0.165244      0.278768
      0.45804      5.70446      9.79971         0.196269     -0.165244      0.278768
      7.53335      2.97992      3.12635         0.189612      0.121314      0.005331
      7.53335     13.07568      3.12635         0.189612     -0.121314      0.005331
      5.54444      0.00000      6.06816         0.099306      0.000000      0.195148
      1.61984      8.02780      7.12562        -0.063518      0.000000      0.305505
      0.83137      8.02780      8.54724        -0.165939      0.000000     -0.040805
      6.84329     10.48629      4.20490        -0.061671      0.137978      0.063494
      6.84329      5.56931      4.20490        -0.061671     -0.137978      0.063494
      7.72134      9.99027      5.40658         0.174281     -0.022047      0.159555
      7.72134      6.06533      5.40658         0.174281      0.022047      0.159555
      2.47962     13.87202      7.56305        -0.158834     -0.011487      0.252053
      2.47962      2.18358      7.56305        -0.158834      0.011487      0.252053
      1.12421     14.28917      8.19977         0.005915     -0.058725      0.181619
      1.12421      1.76643      8.19977         0.005915      0.058725      0.181619
      7.60182     10.20107      7.99045         0.020679     -0.061782      0.025141
      7.60182      5.85453      7.99045         0.020679      0.061782      0.025141
      6.12794      9.73575      8.14217         0.006591      0.065022      0.132753
      6.12794      6.31985      8.14217         0.006591     -0.065022      0.132753
      0.90857     10.06110      5.11992        -0.059529     -0.068335     -0.153625
      0.90857      5.99450      5.11992        -0.059529      0.068335     -0.153625
      1.20261     11.21436      6.08940        -0.025595      0.127190     -0.106878
      1.20261      4.84124      6.08940        -0.025595     -0.127190     -0.106878
      2.53030      8.02780      3.24748         0.129509      0.000000      0.236255
      3.86427      8.02780      2.36076        -0.517269      0.000000      0.069854
      5.52590      8.02780     11.02241        -0.136230      0.000000      0.354711
      6.30533      8.02780      9.66827        -0.300069      0.000000     -0.060476
      6.11463      0.00000      7.34386        -0.108279      0.000000     -0.148072
      0.94544      0.00000     10.82082        -0.097801      0.000000      0.665828
      5.68265      0.00000      8.91481        -0.226505      0.000000      0.151162
      1.51782      0.00000      9.38361        -0.442043      0.000000      0.143579
      1.55851      2.45308      4.12117        -0.051614      0.011347     -0.037474
      1.55851     13.60252      4.12117        -0.051614     -0.011347     -0.037474
      0.73533      1.93337      2.85743         0.039132     -0.002781      0.101912
      0.73533     14.12223      2.85743         0.039132      0.002781      0.101912
      4.71972     13.82049     10.67113        -0.194759     -0.148368      0.140739
      4.71972      2.23511     10.67113        -0.194759      0.148368      0.140739
      6.06843     14.38760     10.11700         0.089025      0.064617      0.011058
      6.06843      1.66800     10.11700         0.089025     -0.064617      0.011058
      9.21579     10.24496     10.28279        -0.054943      0.096976      0.017216
      9.21579      5.81064     10.28279        -0.054943     -0.096976      0.017216
      1.07525      9.65220     10.15504         0.107987     -0.090651     -0.001996
      1.07525      6.40340     10.15504         0.107987      0.090651     -0.001996
      7.49367      1.99613      3.16523         0.017773     -0.047657     -0.077274
      7.49367     14.05947      3.16523         0.017773      0.047657     -0.077274
      7.19080      3.19904      2.20700        -0.147366     -0.091759     -0.122406
      7.19080     12.85656      2.20700        -0.147366      0.091759     -0.122406
      5.99287      0.00000      5.13047         0.096556      0.000000      0.145411
      4.57362      0.00000      5.97247        -0.257155      0.000000      0.040887
 -----------------------------------------------------------------------------------
    total drift:                                0.003274      0.000000      0.054388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -659.2973113075 eV

  energy  without entropy=     -659.2178153032  energy(sigma->0) =     -659.25756331
 
 d Force = 0.5335953E-01[ 0.114E-01, 0.954E-01]  d Energy = 0.5127307E-01 0.209E-02
 d Force = 0.5990838E+02[ 0.601E+02, 0.598E+02]  d Ewald  = 0.5990830E+02 0.791E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1453413E+00  (-0.3188399E+01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.4938130 magnetization 

  free energy =  -0.649923672008E+03  energy without entropy=  -0.649844715277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1382521E+00  (-0.1473976E+00)
 number of electron     559.9999973 magnetization 
 augmentation part       34.6190547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2175
  0.2175

  free energy =  -0.650061924106E+03  energy without entropy=  -0.650002691989E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.7251657E-01  (-0.3604622E+00)
 number of electron     559.9999974 magnetization 
 augmentation part       34.3452747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4858
  0.9009  0.0706

  free energy =  -0.650134440680E+03  energy without entropy=  -0.650074882300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1518467E+00  (-0.1411326E+00)
 number of electron     559.9999974 magnetization 
 augmentation part       34.5110662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5636
  0.9670  0.6545  0.0692

  free energy =  -0.649982594005E+03  energy without entropy=  -0.649905740905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.8419867E-02  (-0.9844853E-02)
 number of electron     559.9999973 magnetization 
 augmentation part       34.5973183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5017
  0.9913  0.7909  0.0691  0.1557

  free energy =  -0.649991013872E+03  energy without entropy=  -0.649910341732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.3091703E-02  (-0.1083522E-01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.4253773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5905
  1.3789  0.9783  0.4530  0.0692  0.0730

  free energy =  -0.649987922169E+03  energy without entropy=  -0.649912476122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.4501733E-02  (-0.3376066E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.4776306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  1.8339  0.9762  0.5988  0.3694  0.0691  0.0755

  free energy =  -0.649983420436E+03  energy without entropy=  -0.649903498912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.9646962E-03  (-0.1113237E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.4839670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  2.0059  0.9353  0.7900  0.4687  0.2812  0.0691  0.0754

  free energy =  -0.649982455740E+03  energy without entropy=  -0.649901487574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.3794124E-03  (-0.5092498E-03)
 number of electron     559.9999974 magnetization 
 augmentation part       34.4839670 magnetization 

  free energy =  -0.649982076327E+03  energy without entropy=  -0.649902382959E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5934       2 -38.8599       3 -38.6762       4 -38.6762       5 -39.0628
       6 -37.4805       7 -37.5084       8 -37.5084       9 -42.2426      10 -42.2426
      11 -45.3684      12 -45.3684      13 -45.0632      14 -45.0933      15 -45.4677
      16 -45.4677      17-100.4943      18-100.4943      19-100.2656      20-100.2656
      21 -96.4890      22 -96.4890      23 -96.3991      24 -96.3991      25 -97.6903
      26 -97.5562      27 -97.4574      28 -97.4574      29 -96.8825      30 -95.5750
      31 -95.8568      32 -95.8568      33 -80.0289      34 -80.0289      35 -80.2386
      36 -80.2386      37 -80.2028      38 -80.2028      39 -80.2854      40 -80.2854
      41 -80.0782      42 -80.0782      43 -80.1138      44 -80.1138      45 -79.6428
      46 -79.6428      47 -79.3394      48 -79.3394      49 -80.1229      50 -78.3323
      51 -78.3323      52 -80.2441      53 -80.2441      54 -81.2654      55 -81.2654
      56 -79.0239      57 -79.0239      58 -77.2085      59 -76.4325      60 -76.4325
      61 -76.4154      62 -76.4154      63 -76.4271      64 -76.4271      65 -76.3705
      66 -76.3705      67 -76.3944      68 -76.3944      69 -76.4891      70 -76.4891
      71 -76.5170      72 -76.5170      73 -76.2195      74 -76.2195      75 -81.6693
      76 -79.9085      77 -81.6567      78 -78.2829      79 -78.2829      80 -81.8556
      81 -81.8556      82 -81.7736      83 -81.7736      84 -77.8697      85 -77.8697
      86 -79.0948      87 -42.4703      88 -44.1965      89 -40.6630      90 -40.6630
      91 -42.2895      92 -42.2895      93 -42.4187      94 -42.4187      95 -43.8768
      96 -43.8768      97 -44.5957      98 -44.5957      99 -44.3586     100 -44.3586
     101 -42.4341     102 -42.4341     103 -43.0002     104 -43.0002     105 -41.4027
     106 -41.0007     107 -45.4194     108 -45.2210     109 -41.8380     110 -45.4504
     111 -44.2184     112 -45.1995     113 -42.0776     114 -42.0776     115 -41.1674
     116 -41.1674     117 -45.5508     118 -45.5508     119 -44.7748     120 -44.7748
     121 -45.4328     122 -45.4328     123 -44.7455     124 -44.7455     125 -41.5235
     126 -41.5235     127 -40.5464     128 -40.5464     129 -41.5129     130 -42.7963
 
 
 
 E-fermi :  -2.4230     XC(G=0):  -4.1713     alpha+bet : -3.1975

 Fermi energy:        -2.4230472537

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7976      2.00000
      2     -31.6032      2.00000
      3     -31.4157      2.00000
      4     -31.4157      2.00000
      5     -30.3247      2.00000
      6     -30.2488      2.00000
      7     -30.2487      2.00000
      8     -30.2267      2.00000
      9     -28.9532      2.00000
     10     -28.9471      2.00000
     11     -28.6846      2.00000
     12     -28.6791      2.00000
     13     -26.3809      2.00000
     14     -26.3728      2.00000
     15     -26.3005      2.00000
     16     -26.2848      2.00000
     17     -26.2673      2.00000
     18     -26.2618      2.00000
     19     -25.8474      2.00000
     20     -25.8346      2.00000
     21     -25.0122      2.00000
     22     -25.0119      2.00000
     23     -24.9680      2.00000
     24     -24.9581      2.00000
     25     -24.9367      2.00000
     26     -24.9341      2.00000
     27     -24.7930      2.00000
     28     -24.7759      2.00000
     29     -24.7476      2.00000
     30     -24.7408      2.00000
     31     -24.6632      2.00000
     32     -24.6101      2.00000
     33     -24.5921      2.00000
     34     -24.5580      2.00000
     35     -24.5273      2.00000
     36     -24.4940      2.00000
     37     -24.4839      2.00000
     38     -24.4818      2.00000
     39     -24.4167      2.00000
     40     -24.3875      2.00000
     41     -23.7482      2.00000
     42     -23.7447      2.00000
     43     -23.4514      2.00000
     44     -22.8986      2.00000
     45     -22.8956      2.00000
     46     -22.8800      2.00000
     47     -22.8770      2.00000
     48     -22.4928      2.00000
     49     -22.4891      2.00000
     50     -21.8875      2.00000
     51     -20.8759      2.00000
     52     -20.8631      2.00000
     53     -20.8363      2.00000
     54     -20.8308      2.00000
     55     -20.8024      2.00000
     56     -20.7847      2.00000
     57     -20.7799      2.00000
     58     -20.7741      2.00000
     59     -20.6936      2.00000
     60     -20.6798      2.00000
     61     -20.6729      2.00000
     62     -20.6693      2.00000
     63     -17.3782      2.00000
     64     -17.1707      2.00000
     65     -17.0665      2.00000
     66     -17.0338      2.00000
     67     -16.6453      2.00000
     68     -15.7799      2.00000
     69     -15.6681      2.00000
     70     -15.6666      2.00000
     71     -15.3588      2.00000
     72     -15.2678      2.00000
     73     -15.1594      2.00000
     74     -15.0878      2.00000
     75     -15.0346      2.00000
     76     -15.0289      2.00000
     77     -15.0031      2.00000
     78     -14.9740      2.00000
     79     -14.9455      2.00000
     80     -14.9260      2.00000
     81     -14.9065      2.00000
     82     -14.8945      2.00000
     83     -14.8449      2.00000
     84     -14.7842      2.00000
     85     -14.6992      2.00000
     86     -14.5265      2.00000
     87     -14.1583      2.00000
     88     -14.1371      2.00000
     89     -14.1244      2.00000
     90     -14.1130      2.00000
     91     -14.0602      2.00000
     92     -14.0360      2.00000
     93     -13.8642      2.00000
     94     -13.8396      2.00000
     95     -13.8215      2.00000
     96     -13.7956      2.00000
     97     -13.7935      2.00000
     98     -13.7812      2.00000
     99     -13.7761      2.00000
    100     -13.7638      2.00000
    101     -13.7444      2.00000
    102     -13.7407      2.00000
    103     -13.7295      2.00000
    104     -13.7157      2.00000
    105     -13.4662      2.00000
    106     -13.4041      2.00000
    107     -12.8484      2.00000
    108     -12.8294      2.00000
    109     -12.7638      2.00000
    110     -12.5952      2.00000
    111     -12.5735      2.00000
    112     -12.5168      2.00000
    113     -12.4914      2.00000
    114     -12.2546      2.00000
    115     -12.2509      2.00000
    116     -12.1277      2.00000
    117     -12.0107      2.00000
    118     -11.9852      2.00000
    119     -11.6795      2.00000
    120     -11.6734      2.00000
    121     -11.5365      2.00000
    122     -11.5339      2.00000
    123     -11.5034      2.00000
    124     -11.4057      2.00000
    125     -11.3843      2.00000
    126     -11.2593      2.00000
    127     -11.2416      2.00000
    128     -11.2089      2.00000
    129     -11.1230      2.00000
    130     -11.0430      2.00000
    131     -11.0402      2.00000
    132     -10.8762      2.00000
    133     -10.8540      2.00000
    134     -10.8221      2.00000
    135     -10.6965      2.00000
    136     -10.6025      2.00000
    137     -10.5952      2.00000
    138     -10.5850      2.00000
    139     -10.4482      2.00000
    140     -10.4380      2.00000
    141     -10.3264      2.00000
    142     -10.3135      2.00000
    143     -10.2349      2.00000
    144     -10.2280      2.00000
    145     -10.1960      2.00000
    146      -9.9658      2.00000
    147      -9.9325      2.00000
    148      -9.9046      2.00000
    149      -9.4332      2.00000
    150      -9.4095      2.00000
    151      -9.3027      2.00000
    152      -9.2344      2.00000
    153      -9.1644      2.00000
    154      -9.0772      2.00000
    155      -8.9816      2.00000
    156      -8.9168      2.00000
    157      -8.9039      2.00000
    158      -8.8455      2.00000
    159      -8.7862      2.00000
    160      -8.7502      2.00000
    161      -8.7147      2.00000
    162      -8.6740      2.00000
    163      -8.6451      2.00000
    164      -8.6179      2.00000
    165      -8.5916      2.00000
    166      -8.5417      2.00000
    167      -8.4605      2.00000
    168      -8.4274      2.00000
    169      -8.4227      2.00000
    170      -8.4180      2.00000
    171      -8.3892      2.00000
    172      -8.3602      2.00000
    173      -8.3511      2.00000
    174      -8.2755      2.00000
    175      -8.2177      2.00000
    176      -8.2011      2.00000
    177      -8.1565      2.00000
    178      -8.1480      2.00000
    179      -8.0802      2.00000
    180      -8.0401      2.00000
    181      -8.0097      2.00000
    182      -8.0068      2.00000
    183      -7.9922      2.00000
    184      -7.9081      2.00000
    185      -7.8820      2.00000
    186      -7.8301      2.00000
    187      -7.7912      2.00000
    188      -7.7527      2.00000
    189      -7.7521      2.00000
    190      -7.7125      2.00000
    191      -7.6268      2.00000
    192      -7.6053      2.00000
    193      -7.5079      2.00000
    194      -7.4711      2.00000
    195      -7.4383      2.00000
    196      -7.4362      2.00000
    197      -7.4300      2.00000
    198      -7.3777      2.00000
    199      -7.3602      2.00000
    200      -7.0305      2.00000
    201      -6.9450      2.00000
    202      -6.9257      2.00000
    203      -6.7419      2.00000
    204      -6.7096      2.00000
    205      -6.5568      2.00000
    206      -6.4898      2.00000
    207      -6.4776      2.00000
    208      -6.4773      2.00000
    209      -6.3672      2.00000
    210      -6.3596      2.00000
    211      -6.2854      2.00000
    212      -6.2589      2.00000
    213      -6.1506      2.00000
    214      -6.1328      2.00000
    215      -6.1256      2.00000
    216      -6.0488      2.00000
    217      -5.9849      2.00000
    218      -5.6096      2.00000
    219      -5.6034      2.00000
    220      -5.5922      2.00000
    221      -5.5449      2.00000
    222      -5.4909      2.00000
    223      -5.4873      2.00000
    224      -5.4422      2.00000
    225      -5.4377      2.00000
    226      -5.3931      2.00000
    227      -5.3511      2.00000
    228      -5.3197      2.00000
    229      -5.3168      2.00000
    230      -5.2808      2.00000
    231      -5.2508      2.00000
    232      -5.1460      2.00000
    233      -5.0342      2.00000
    234      -4.9996      2.00000
    235      -4.9922      2.00000
    236      -4.9531      2.00000
    237      -4.8774      2.00000
    238      -4.8606      2.00000
    239      -4.8514      2.00000
    240      -4.7679      2.00000
    241      -4.7298      2.00000
    242      -4.7047      2.00000
    243      -4.6638      2.00000
    244      -4.6355      2.00000
    245      -4.6276      2.00000
    246      -4.5589      2.00000
    247      -4.5252      2.00000
    248      -4.4780      2.00000
    249      -4.4604      2.00000
    250      -4.4206      2.00000
    251      -4.3458      2.00000
    252      -4.3312      2.00000
    253      -4.3046      2.00000
    254      -4.2638      2.00000
    255      -4.2555      2.00000
    256      -4.2190      2.00000
    257      -4.2186      2.00000
    258      -4.2119      2.00000
    259      -4.1472      2.00000
    260      -3.9224      2.00000
    261      -3.7681      2.00000
    262      -3.6104      2.00000
    263      -3.5733      2.00000
    264      -3.5485      2.00000
    265      -3.4747      2.00000
    266      -3.2702      2.00000
    267      -3.2341      2.00000
    268      -3.1747      2.00000
    269      -2.7709      2.00000
    270      -2.7381      2.00000
    271      -2.6912      2.00000
    272      -2.6853      2.00000
    273      -2.6571      2.00000
    274      -2.6101      2.00000
    275      -2.5705      1.99997
    276      -2.5698      1.99997
    277      -2.5577      1.99986
    278      -2.5314      1.99783
    279      -2.4700      1.81629
    280      -2.4149      0.81785
    281      -2.3976      0.47232
    282      -2.3426      0.02284
    283      -1.9067      0.00000
    284      -1.0814      0.00000
    285      -0.8988      0.00000
    286      -0.8505      0.00000
    287      -0.6235      0.00000
    288      -0.3660      0.00000
    289      -0.2744      0.00000
    290      -0.2578      0.00000
    291      -0.1425      0.00000
    292       0.1694      0.00000
    293       0.2238      0.00000
    294       0.7114      0.00000
    295       0.7640      0.00000
    296       0.8860      0.00000
    297       0.8996      0.00000
    298       1.1747      0.00000
    299       1.2684      0.00000
    300       1.3957      0.00000
    301       1.6351      0.00000
    302       1.7042      0.00000
    303       1.7942      0.00000
    304       1.8537      0.00000
    305       1.8816      0.00000
    306       1.9019      0.00000
    307       1.9632      0.00000
    308       2.0544      0.00000
    309       2.2070      0.00000
    310       2.3025      0.00000
    311       2.3489      0.00000
    312       2.4147      0.00000
    313       2.4944      0.00000
    314       2.5413      0.00000
    315       2.5769      0.00000
    316       2.5974      0.00000
    317       2.6555      0.00000
    318       2.6985      0.00000
    319       2.7369      0.00000
    320       2.8099      0.00000
    321       2.8599      0.00000
    322       2.8607      0.00000
    323       2.9066      0.00000
    324       2.9479      0.00000
    325       2.9878      0.00000
    326       2.9947      0.00000
    327       3.0019      0.00000
    328       3.1191      0.00000
    329       3.1639      0.00000
    330       3.1721      0.00000
    331       3.2176      0.00000
    332       3.2344      0.00000
    333       3.2975      0.00000
    334       3.3109      0.00000
    335       3.3530      0.00000
    336       3.3610      0.00000
    337       3.4483      0.00000
    338       3.4881      0.00000
    339       3.5468      0.00000
    340       3.5621      0.00000
    341       3.5710      0.00000
    342       3.6087      0.00000
    343       3.6281      0.00000
    344       3.6980      0.00000
    345       3.7501      0.00000
    346       3.7571      0.00000
    347       3.8042      0.00000
    348       3.8360      0.00000
    349       3.8760      0.00000
    350       3.9115      0.00000
    351       3.9405      0.00000
    352       3.9785      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7976      2.00000
      2     -31.6032      2.00000
      3     -31.4157      2.00000
      4     -31.4157      2.00000
      5     -30.3247      2.00000
      6     -30.2488      2.00000
      7     -30.2487      2.00000
      8     -30.2267      2.00000
      9     -28.9531      2.00000
     10     -28.9469      2.00000
     11     -28.6849      2.00000
     12     -28.6794      2.00000
     13     -26.3809      2.00000
     14     -26.3728      2.00000
     15     -26.3004      2.00000
     16     -26.2851      2.00000
     17     -26.2672      2.00000
     18     -26.2621      2.00000
     19     -25.8470      2.00000
     20     -25.8342      2.00000
     21     -25.0120      2.00000
     22     -25.0116      2.00000
     23     -24.9687      2.00000
     24     -24.9585      2.00000
     25     -24.9369      2.00000
     26     -24.9343      2.00000
     27     -24.7901      2.00000
     28     -24.7744      2.00000
     29     -24.7451      2.00000
     30     -24.7369      2.00000
     31     -24.6659      2.00000
     32     -24.6161      2.00000
     33     -24.5940      2.00000
     34     -24.5517      2.00000
     35     -24.5193      2.00000
     36     -24.5042      2.00000
     37     -24.4889      2.00000
     38     -24.4804      2.00000
     39     -24.4167      2.00000
     40     -24.3878      2.00000
     41     -23.7479      2.00000
     42     -23.7445      2.00000
     43     -23.4515      2.00000
     44     -22.8989      2.00000
     45     -22.8959      2.00000
     46     -22.8798      2.00000
     47     -22.8768      2.00000
     48     -22.4925      2.00000
     49     -22.4888      2.00000
     50     -21.8875      2.00000
     51     -20.8775      2.00000
     52     -20.8639      2.00000
     53     -20.8243      2.00000
     54     -20.8229      2.00000
     55     -20.8125      2.00000
     56     -20.7982      2.00000
     57     -20.7814      2.00000
     58     -20.7684      2.00000
     59     -20.6933      2.00000
     60     -20.6790      2.00000
     61     -20.6715      2.00000
     62     -20.6702      2.00000
     63     -17.3815      2.00000
     64     -17.1686      2.00000
     65     -17.0664      2.00000
     66     -17.0292      2.00000
     67     -16.6493      2.00000
     68     -15.7799      2.00000
     69     -15.6679      2.00000
     70     -15.6643      2.00000
     71     -15.3578      2.00000
     72     -15.2662      2.00000
     73     -15.1615      2.00000
     74     -15.0687      2.00000
     75     -15.0290      2.00000
     76     -15.0207      2.00000
     77     -15.0034      2.00000
     78     -14.9770      2.00000
     79     -14.9456      2.00000
     80     -14.9192      2.00000
     81     -14.9029      2.00000
     82     -14.9014      2.00000
     83     -14.8360      2.00000
     84     -14.7365      2.00000
     85     -14.7279      2.00000
     86     -14.5828      2.00000
     87     -14.1691      2.00000
     88     -14.1592      2.00000
     89     -14.1171      2.00000
     90     -14.0984      2.00000
     91     -14.0886      2.00000
     92     -14.0530      2.00000
     93     -13.8637      2.00000
     94     -13.8415      2.00000
     95     -13.8251      2.00000
     96     -13.7970      2.00000
     97     -13.7933      2.00000
     98     -13.7796      2.00000
     99     -13.7774      2.00000
    100     -13.7639      2.00000
    101     -13.7434      2.00000
    102     -13.7370      2.00000
    103     -13.7302      2.00000
    104     -13.7177      2.00000
    105     -13.4581      2.00000
    106     -13.4053      2.00000
    107     -12.8542      2.00000
    108     -12.7436      2.00000
    109     -12.7316      2.00000
    110     -12.5864      2.00000
    111     -12.5712      2.00000
    112     -12.5686      2.00000
    113     -12.4266      2.00000
    114     -12.2927      2.00000
    115     -12.2902      2.00000
    116     -12.1198      2.00000
    117     -12.0512      2.00000
    118     -11.9735      2.00000
    119     -11.6750      2.00000
    120     -11.6516      2.00000
    121     -11.5604      2.00000
    122     -11.5484      2.00000
    123     -11.5038      2.00000
    124     -11.3864      2.00000
    125     -11.3777      2.00000
    126     -11.2718      2.00000
    127     -11.2527      2.00000
    128     -11.2083      2.00000
    129     -11.1269      2.00000
    130     -11.0437      2.00000
    131     -11.0396      2.00000
    132     -10.8785      2.00000
    133     -10.8484      2.00000
    134     -10.8135      2.00000
    135     -10.6908      2.00000
    136     -10.5849      2.00000
    137     -10.5737      2.00000
    138     -10.5531      2.00000
    139     -10.4314      2.00000
    140     -10.4274      2.00000
    141     -10.3819      2.00000
    142     -10.3642      2.00000
    143     -10.2456      2.00000
    144     -10.2357      2.00000
    145     -10.1965      2.00000
    146      -9.9651      2.00000
    147      -9.9229      2.00000
    148      -9.8953      2.00000
    149      -9.3880      2.00000
    150      -9.3316      2.00000
    151      -9.2973      2.00000
    152      -9.2424      2.00000
    153      -9.2220      2.00000
    154      -9.1867      2.00000
    155      -8.9513      2.00000
    156      -8.9146      2.00000
    157      -8.8831      2.00000
    158      -8.8212      2.00000
    159      -8.7924      2.00000
    160      -8.7299      2.00000
    161      -8.7024      2.00000
    162      -8.6580      2.00000
    163      -8.6519      2.00000
    164      -8.6301      2.00000
    165      -8.5611      2.00000
    166      -8.5432      2.00000
    167      -8.5240      2.00000
    168      -8.4486      2.00000
    169      -8.4466      2.00000
    170      -8.4350      2.00000
    171      -8.3925      2.00000
    172      -8.3490      2.00000
    173      -8.3295      2.00000
    174      -8.2926      2.00000
    175      -8.2072      2.00000
    176      -8.1829      2.00000
    177      -8.1776      2.00000
    178      -8.1529      2.00000
    179      -8.1316      2.00000
    180      -8.0656      2.00000
    181      -7.9887      2.00000
    182      -7.9876      2.00000
    183      -7.9431      2.00000
    184      -7.9057      2.00000
    185      -7.8880      2.00000
    186      -7.8332      2.00000
    187      -7.8017      2.00000
    188      -7.7598      2.00000
    189      -7.7303      2.00000
    190      -7.6355      2.00000
    191      -7.6087      2.00000
    192      -7.5905      2.00000
    193      -7.5475      2.00000
    194      -7.4990      2.00000
    195      -7.4671      2.00000
    196      -7.4422      2.00000
    197      -7.3936      2.00000
    198      -7.3876      2.00000
    199      -7.3726      2.00000
    200      -7.0152      2.00000
    201      -6.9343      2.00000
    202      -6.9219      2.00000
    203      -6.7616      2.00000
    204      -6.7006      2.00000
    205      -6.5727      2.00000
    206      -6.5036      2.00000
    207      -6.4748      2.00000
    208      -6.4581      2.00000
    209      -6.4026      2.00000
    210      -6.3596      2.00000
    211      -6.2961      2.00000
    212      -6.2585      2.00000
    213      -6.1411      2.00000
    214      -6.1296      2.00000
    215      -6.0653      2.00000
    216      -6.0054      2.00000
    217      -5.9883      2.00000
    218      -5.6407      2.00000
    219      -5.6105      2.00000
    220      -5.5805      2.00000
    221      -5.5605      2.00000
    222      -5.4874      2.00000
    223      -5.4854      2.00000
    224      -5.4455      2.00000
    225      -5.4296      2.00000
    226      -5.4007      2.00000
    227      -5.3563      2.00000
    228      -5.3052      2.00000
    229      -5.3011      2.00000
    230      -5.2779      2.00000
    231      -5.2484      2.00000
    232      -5.2015      2.00000
    233      -5.0325      2.00000
    234      -4.9617      2.00000
    235      -4.9605      2.00000
    236      -4.9292      2.00000
    237      -4.9026      2.00000
    238      -4.8603      2.00000
    239      -4.8360      2.00000
    240      -4.7767      2.00000
    241      -4.7287      2.00000
    242      -4.7089      2.00000
    243      -4.6672      2.00000
    244      -4.6174      2.00000
    245      -4.6142      2.00000
    246      -4.5795      2.00000
    247      -4.5389      2.00000
    248      -4.4835      2.00000
    249      -4.4634      2.00000
    250      -4.4324      2.00000
    251      -4.3646      2.00000
    252      -4.3564      2.00000
    253      -4.2923      2.00000
    254      -4.2765      2.00000
    255      -4.2722      2.00000
    256      -4.2523      2.00000
    257      -4.2305      2.00000
    258      -4.1933      2.00000
    259      -4.1559      2.00000
    260      -3.9233      2.00000
    261      -3.7767      2.00000
    262      -3.6078      2.00000
    263      -3.5685      2.00000
    264      -3.5537      2.00000
    265      -3.4750      2.00000
    266      -3.2705      2.00000
    267      -3.2329      2.00000
    268      -3.2114      2.00000
    269      -2.7378      2.00000
    270      -2.6881      2.00000
    271      -2.6880      2.00000
    272      -2.6603      2.00000
    273      -2.5911      2.00000
    274      -2.5671      1.99995
    275      -2.5589      1.99988
    276      -2.5085      1.98431
    277      -2.5016      1.97376
    278      -2.4868      1.92853
    279      -2.4723      1.83616
    280      -2.4495      1.54563
    281      -2.4166      0.85605
    282      -2.4117      0.74882
    283      -1.6410      0.00000
    284      -1.5772      0.00000
    285      -1.5335      0.00000
    286      -1.4617      0.00000
    287      -0.3559      0.00000
    288      -0.3046      0.00000
    289       0.0259      0.00000
    290       0.1675      0.00000
    291       0.3951      0.00000
    292       0.5254      0.00000
    293       0.6070      0.00000
    294       0.6696      0.00000
    295       0.9209      0.00000
    296       0.9907      0.00000
    297       1.1000      0.00000
    298       1.1327      0.00000
    299       1.1751      0.00000
    300       1.2386      0.00000
    301       1.4254      0.00000
    302       1.5404      0.00000
    303       1.5807      0.00000
    304       1.8506      0.00000
    305       1.8531      0.00000
    306       1.8828      0.00000
    307       2.0379      0.00000
    308       2.0659      0.00000
    309       2.1316      0.00000
    310       2.1451      0.00000
    311       2.2051      0.00000
    312       2.2960      0.00000
    313       2.3203      0.00000
    314       2.4189      0.00000
    315       2.4845      0.00000
    316       2.5137      0.00000
    317       2.5957      0.00000
    318       2.6311      0.00000
    319       2.6976      0.00000
    320       2.7165      0.00000
    321       2.8041      0.00000
    322       2.8631      0.00000
    323       2.9267      0.00000
    324       3.0098      0.00000
    325       3.0403      0.00000
    326       3.0830      0.00000
    327       3.1190      0.00000
    328       3.1711      0.00000
    329       3.1782      0.00000
    330       3.1872      0.00000
    331       3.2413      0.00000
    332       3.2464      0.00000
    333       3.2899      0.00000
    334       3.3329      0.00000
    335       3.3572      0.00000
    336       3.4018      0.00000
    337       3.4542      0.00000
    338       3.4588      0.00000
    339       3.4678      0.00000
    340       3.5343      0.00000
    341       3.5686      0.00000
    342       3.5858      0.00000
    343       3.6595      0.00000
    344       3.6817      0.00000
    345       3.6904      0.00000
    346       3.7007      0.00000
    347       3.7554      0.00000
    348       3.7725      0.00000
    349       3.7910      0.00000
    350       3.8296      0.00000
    351       3.8779      0.00000
    352       3.9308      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.651  -0.342   0.000  -0.009  -0.001   0.000  -0.008  -0.001
 -0.342  -1.834   0.000  -0.011  -0.000   0.000  -0.011  -0.000
  0.000   0.000 -17.337   0.000   0.000 -17.070   0.000   0.000
 -0.009  -0.011   0.000 -17.345  -0.003   0.000 -17.078  -0.003
 -0.001  -0.000   0.000  -0.003 -17.347   0.000  -0.003 -17.079
  0.000   0.000 -17.070   0.000   0.000 -16.800   0.000   0.000
 -0.008  -0.011   0.000 -17.078  -0.003   0.000 -16.807  -0.003
 -0.001  -0.000   0.000  -0.003 -17.079   0.000  -0.003 -16.809
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.010   0.000  -0.000  -0.010   0.000  -0.000
 -0.001  -0.000   0.000  -0.012   0.000   0.000  -0.011   0.000
 -0.002  -0.001  -0.000  -0.000  -0.010  -0.000  -0.000  -0.010
 -0.004  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.005   0.000  -0.163   0.001   0.000   0.165  -0.001   0.000   0.000   0.001   0.002   0.003
 -0.005   0.240   0.000   0.329  -0.007   0.000  -0.236   0.005   0.000   0.000  -0.001  -0.012  -0.011
  0.000   0.000   3.893   0.000   0.000  -1.838   0.000   0.000  -0.033   0.076   0.000   0.000   0.000
 -0.163   0.329   0.000   3.207  -0.400   0.000  -1.250   0.359   0.000   0.000   0.088  -0.040  -0.023
  0.001  -0.007   0.000  -0.400   2.974   0.000   0.359  -1.034   0.000   0.000  -0.026   0.022   0.044
  0.000   0.000  -1.838   0.000   0.000   1.796   0.000   0.000   0.028  -0.053   0.000   0.000   0.000
  0.165  -0.236   0.000  -1.250   0.359   0.000   1.303  -0.319   0.000   0.000  -0.060   0.036   0.020
 -0.001   0.005   0.000   0.359  -1.034   0.000  -0.319   1.103   0.000   0.000   0.023  -0.004  -0.038
  0.000   0.000  -0.033   0.000   0.000   0.028   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.076   0.000   0.000  -0.053   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.001  -0.001   0.000   0.088  -0.026   0.000  -0.060   0.023   0.000   0.000   0.008  -0.002   0.001
  0.002  -0.012   0.000  -0.040   0.022   0.000   0.036  -0.004   0.000   0.000  -0.002   0.003   0.000
  0.003  -0.011   0.000  -0.023   0.044   0.000   0.020  -0.038   0.000   0.000   0.001   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193082
  Edisp (eV):   -9.50675

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  112626.11101111937.90593************    -0.00000    -0.00000   240.37636
  Hartree121733.73550121461.75025************    -0.00000    -0.00000   208.87048
  E(xc)   -2501.97539 -2504.33331 -2500.04313     0.00000     0.00000     0.80089
  Local  ************************227458.93750    -0.00000     0.00000  -444.25195
  n-local  -660.96227  -666.24077  -677.22172     0.00000    -0.00000    -2.42571
  augment   149.84064   161.01189   156.86015    -0.00000     0.00000    -0.11976
  Kinetic 10160.96844 10317.26733 10211.99662    -0.00000     0.00000    -3.61553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.48322   -11.54521    -8.34823    -0.00000     0.00000     0.18281
  -------------------------------------------------------------------------------------
  Total      11.33999     3.13245     7.26519     0.00000     0.00000    -0.18241
  in kB       4.93111     1.36212     3.15921     0.00000     0.00000    -0.07932
  external pressure =        3.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.943E+02 0.397E-12 0.628E+03   -.945E+02 -.270E-12 -.632E+03   -.169E-01 0.000E+00 0.400E+01   0.569E-01 -.245E-12 -.168E+00
   -.560E+02 0.365E-11 0.905E+02   0.572E+02 -.156E-12 -.934E+02   -.115E+01 0.000E+00 0.291E+01   -.240E-02 0.444E-12 -.304E-01
   0.664E+02 -.500E+02 0.147E+02   -.669E+02 0.499E+02 -.185E+02   0.261E+00 0.179E+00 0.360E+01   0.388E-01 -.842E-01 0.327E-01
   0.664E+02 0.500E+02 0.147E+02   -.669E+02 -.499E+02 -.185E+02   0.261E+00 -.179E+00 0.360E+01   0.388E-01 0.842E-01 0.327E-01
   -.634E+02 0.252E-11 0.890E+02   0.637E+02 -.289E-12 -.925E+02   -.247E+00 0.000E+00 0.354E+01   -.629E-02 -.335E-13 -.366E-01
   0.897E+02 0.142E-12 0.636E+03   -.896E+02 0.950E-13 -.640E+03   -.562E-01 0.000E+00 0.422E+01   -.747E-01 -.492E-12 0.101E+00
   -.534E+02 -.842E+02 0.669E+03   0.539E+02 0.836E+02 -.673E+03   -.275E+00 0.470E+00 0.392E+01   -.160E+00 0.193E+00 -.209E-02
   -.534E+02 0.842E+02 0.669E+03   0.539E+02 -.836E+02 -.673E+03   -.275E+00 -.470E+00 0.392E+01   -.160E+00 -.193E+00 -.209E-02
   -.372E+00 -.277E+01 0.773E+02   0.556E+00 0.202E+01 -.794E+02   -.895E-01 0.691E+00 0.197E+01   0.282E-02 -.245E-01 -.211E-01
   -.372E+00 0.277E+01 0.773E+02   0.556E+00 -.202E+01 -.794E+02   -.895E-01 -.691E+00 0.197E+01   0.282E-02 0.245E-01 -.211E-01
   -.112E+02 -.602E+01 -.301E+03   0.108E+02 0.588E+01 0.297E+03   0.434E+00 0.543E-01 0.353E+01   0.354E-02 -.251E-01 0.834E-02
   -.112E+02 0.602E+01 -.301E+03   0.108E+02 -.588E+01 0.297E+03   0.434E+00 -.543E-01 0.353E+01   0.354E-02 0.251E-01 0.834E-02
   0.124E+02 0.358E-12 -.311E+03   -.132E+02 0.239E-14 0.309E+03   0.680E+00 0.000E+00 0.214E+01   0.107E-01 -.124E-13 -.772E-03
   0.189E+02 0.225E-12 -.309E+03   -.193E+02 -.416E-14 0.307E+03   0.370E+00 0.000E+00 0.222E+01   -.121E-01 0.206E-12 0.166E-01
   -.472E+01 0.114E+02 -.301E+03   0.398E+01 -.104E+02 0.297E+03   0.630E+00 -.103E+01 0.345E+01   -.432E-02 -.236E-01 0.516E-02
   -.472E+01 -.114E+02 -.301E+03   0.398E+01 0.104E+02 0.297E+03   0.630E+00 0.103E+01 0.345E+01   -.432E-02 0.236E-01 0.516E-02
   -.883E+01 0.102E+01 -.462E+03   0.804E+01 -.179E+01 0.457E+03   0.799E+00 0.912E+00 0.478E+01   0.176E-01 -.553E-01 -.223E-01
   -.883E+01 -.102E+01 -.462E+03   0.804E+01 0.179E+01 0.457E+03   0.799E+00 -.912E+00 0.478E+01   0.176E-01 0.553E-01 -.223E-01
   -.244E+01 -.415E+01 -.455E+03   0.284E+01 0.491E+01 0.448E+03   -.310E+00 -.768E+00 0.722E+01   -.162E-01 -.638E-01 0.242E-01
   -.244E+01 0.415E+01 -.455E+03   0.284E+01 -.491E+01 0.448E+03   -.310E+00 0.768E+00 0.722E+01   -.162E-01 0.638E-01 0.242E-01
   0.825E+01 0.194E+01 0.816E+03   -.860E+01 -.246E+01 -.820E+03   0.129E+00 0.622E+00 0.397E+01   -.336E-01 0.487E-01 -.121E+00
   0.825E+01 -.194E+01 0.816E+03   -.860E+01 0.246E+01 -.820E+03   0.129E+00 -.622E+00 0.397E+01   -.336E-01 -.487E-01 -.121E+00
   -.125E+02 0.714E+01 0.792E+03   0.115E+02 -.702E+01 -.794E+03   0.906E+00 -.180E+00 0.187E+01   0.153E+00 0.110E-02 0.440E-01
   -.125E+02 -.714E+01 0.792E+03   0.115E+02 0.702E+01 -.794E+03   0.906E+00 0.180E+00 0.187E+01   0.153E+00 -.110E-02 0.440E-01
   0.679E+02 0.123E-11 0.273E+01   -.682E+02 -.151E-12 -.341E+01   0.323E+00 0.000E+00 0.574E+00   -.839E-02 0.179E-12 -.104E-01
   -.717E+02 -.501E-11 -.366E+03   0.721E+02 -.860E-13 0.366E+03   -.453E+00 0.000E+00 0.649E+00   0.133E-01 0.209E-12 0.369E-02
   -.279E+02 -.837E+02 -.157E+03   0.283E+02 0.841E+02 0.156E+03   -.365E+00 -.331E+00 0.995E+00   -.190E-01 -.370E-01 0.317E-01
   -.279E+02 0.837E+02 -.157E+03   0.283E+02 -.841E+02 0.156E+03   -.365E+00 0.331E+00 0.995E+00   -.190E-01 0.370E-01 0.317E-01
   -.396E+02 -.885E-12 0.468E+03   0.398E+02 0.136E-12 -.469E+03   -.199E+00 0.000E+00 0.158E+01   0.655E-01 -.610E-12 0.202E-01
   0.522E+02 0.308E-12 0.837E+03   -.525E+02 -.481E-11 -.839E+03   0.379E+00 0.000E+00 0.129E+01   -.597E-01 -.359E-13 -.642E-03
   0.175E+02 -.821E+02 0.627E+03   -.179E+02 0.821E+02 -.629E+03   0.345E+00 -.126E+00 0.159E+01   0.560E-01 0.856E-01 -.154E-01
   0.175E+02 0.821E+02 0.627E+03   -.179E+02 -.821E+02 -.629E+03   0.345E+00 0.126E+00 0.159E+01   0.560E-01 -.856E-01 -.154E-01
   -.757E+02 -.207E+03 -.669E+03   0.876E+02 0.243E+03 0.679E+03   -.123E+02 -.361E+02 -.995E+01   -.271E-01 -.739E-01 0.122E-01
   -.757E+02 0.207E+03 -.669E+03   0.876E+02 -.243E+03 0.679E+03   -.123E+02 0.361E+02 -.995E+01   -.271E-01 0.739E-01 0.122E-01
   -.891E+02 0.212E+03 -.667E+03   0.102E+03 -.248E+03 0.677E+03   -.136E+02 0.358E+02 -.993E+01   0.153E-01 -.652E-01 -.592E-03
   -.891E+02 -.212E+03 -.667E+03   0.102E+03 0.248E+03 0.677E+03   -.136E+02 -.358E+02 -.993E+01   0.153E-01 0.652E-01 -.592E-03
   0.223E+03 0.577E+01 -.625E+03   -.263E+03 -.173E+01 0.631E+03   0.398E+02 -.382E+01 -.653E+01   0.231E-02 -.519E-01 -.197E-01
   0.223E+03 -.577E+01 -.625E+03   -.263E+03 0.173E+01 0.631E+03   0.398E+02 0.382E+01 -.653E+01   0.231E-02 0.519E-01 -.197E-01
   -.873E+02 -.179E+03 -.650E+03   0.104E+03 0.210E+03 0.660E+03   -.171E+02 -.311E+02 -.104E+02   0.297E-01 -.465E-01 -.276E-01
   -.873E+02 0.179E+03 -.650E+03   0.104E+03 -.210E+03 0.660E+03   -.171E+02 0.311E+02 -.104E+02   0.297E-01 0.465E-01 -.276E-01
   -.822E+02 0.168E+03 -.662E+03   0.994E+02 -.198E+03 0.673E+03   -.172E+02 0.300E+02 -.114E+02   -.329E-01 -.343E-01 0.413E-01
   -.822E+02 -.168E+03 -.662E+03   0.994E+02 0.198E+03 0.673E+03   -.172E+02 -.300E+02 -.114E+02   -.329E-01 0.343E-01 0.413E-01
   0.208E+03 -.153E+01 -.612E+03   -.245E+03 -.322E+01 0.618E+03   0.378E+02 0.479E+01 -.588E+01   0.123E-02 -.771E-01 0.347E-01
   0.208E+03 0.153E+01 -.612E+03   -.245E+03 0.322E+01 0.618E+03   0.378E+02 -.479E+01 -.588E+01   0.123E-02 0.771E-01 0.347E-01
   -.215E+02 -.431E+02 0.909E+02   0.229E+02 0.473E+02 -.140E+03   -.122E+01 -.412E+01 0.498E+02   0.145E-01 -.455E-01 -.166E-01
   -.215E+02 0.431E+02 0.909E+02   0.229E+02 -.473E+02 -.140E+03   -.122E+01 0.412E+01 0.498E+02   0.145E-01 0.455E-01 -.166E-01
   -.205E+02 0.119E+02 0.129E+03   0.243E+02 -.131E+02 -.182E+03   -.362E+01 0.128E+01 0.533E+02   -.756E-02 -.624E-01 0.143E-01
   -.205E+02 -.119E+02 0.129E+03   0.243E+02 0.131E+02 -.182E+03   -.362E+01 -.128E+01 0.533E+02   -.756E-02 0.624E-01 0.143E-01
   0.636E+02 -.559E-12 -.674E+03   -.360E+02 -.616E-13 0.683E+03   -.276E+02 0.000E+00 -.883E+01   0.208E-01 0.680E-12 0.821E-01
   -.126E+01 0.585E+02 0.211E+01   0.436E+01 -.247E+02 0.263E+01   -.322E+01 -.339E+02 -.483E+01   0.293E-01 -.534E-01 -.342E-01
   -.126E+01 -.585E+02 0.211E+01   0.436E+01 0.247E+02 0.263E+01   -.322E+01 0.339E+02 -.483E+01   0.293E-01 0.534E-01 -.342E-01
   -.112E+03 -.347E+02 -.791E+03   0.130E+03 0.279E+02 0.819E+03   -.180E+02 0.683E+01 -.278E+02   0.766E-02 -.433E-01 0.137E-01
   -.112E+03 0.347E+02 -.791E+03   0.130E+03 -.279E+02 0.819E+03   -.180E+02 -.683E+01 -.278E+02   0.766E-02 0.433E-01 0.137E-01
   -.710E+02 0.240E+02 -.796E+03   0.706E+02 -.131E+02 0.830E+03   0.411E+00 -.105E+02 -.334E+02   0.537E-03 -.591E-01 0.207E-01
   -.710E+02 -.240E+02 -.796E+03   0.706E+02 0.131E+02 0.830E+03   0.411E+00 0.105E+02 -.334E+02   0.537E-03 0.591E-01 0.207E-01
   0.169E+02 0.269E+02 -.310E+01   -.323E+02 -.392E+01 -.215E+02   0.154E+02 -.230E+02 0.246E+02   -.153E-01 -.567E-01 -.341E-01
   0.169E+02 -.269E+02 -.310E+01   -.323E+02 0.392E+01 -.215E+02   0.154E+02 0.230E+02 0.246E+02   -.153E-01 0.567E-01 -.341E-01
   -.206E+02 0.157E-11 0.683E+03   -.434E+01 -.180E-12 -.722E+03   0.249E+02 0.000E+00 0.394E+02   -.512E-01 0.245E-12 -.392E-01
   0.109E+03 -.216E+03 0.990E+03   -.135E+03 0.253E+03 -.101E+04   0.256E+02 -.365E+02 0.216E+02   -.652E-01 0.176E+00 -.281E-01
   0.109E+03 0.216E+03 0.990E+03   -.135E+03 -.253E+03 -.101E+04   0.256E+02 0.365E+02 0.216E+02   -.652E-01 -.176E+00 -.281E-01
   0.130E+03 0.235E+03 0.953E+03   -.157E+03 -.273E+03 -.969E+03   0.273E+02 0.385E+02 0.156E+02   0.821E-01 0.170E+00 0.308E-02
   0.130E+03 -.235E+03 0.953E+03   -.157E+03 0.273E+03 -.969E+03   0.273E+02 -.385E+02 0.156E+02   0.821E-01 -.170E+00 0.308E-02
   -.234E+03 0.135E+02 0.966E+03   0.279E+03 -.196E+02 -.983E+03   -.458E+02 0.622E+01 0.168E+02   -.204E+00 0.114E+00 -.272E-02
   -.234E+03 -.135E+02 0.966E+03   0.279E+03 0.196E+02 -.983E+03   -.458E+02 -.622E+01 0.168E+02   -.204E+00 -.114E+00 -.272E-02
   0.127E+03 -.208E+03 0.978E+03   -.145E+03 0.249E+03 -.998E+03   0.185E+02 -.413E+02 0.194E+02   0.475E-01 -.303E-01 0.142E-01
   0.127E+03 0.208E+03 0.978E+03   -.145E+03 -.249E+03 -.998E+03   0.185E+02 0.413E+02 0.194E+02   0.475E-01 0.303E-01 0.142E-01
   0.998E+02 0.220E+03 0.993E+03   -.116E+03 -.260E+03 -.102E+04   0.160E+02 0.404E+02 0.229E+02   -.115E-01 -.527E-01 -.504E-01
   0.998E+02 -.220E+03 0.993E+03   -.116E+03 0.260E+03 -.102E+04   0.160E+02 -.404E+02 0.229E+02   -.115E-01 0.527E-01 -.504E-01
   -.251E+03 -.150E+01 0.932E+03   0.295E+03 0.651E+01 -.949E+03   -.438E+02 -.512E+01 0.166E+02   0.222E+00 0.776E-01 -.116E-01
   -.251E+03 0.150E+01 0.932E+03   0.295E+03 -.651E+01 -.949E+03   -.438E+02 0.512E+01 0.166E+02   0.222E+00 -.776E-01 -.116E-01
   0.108E+02 -.582E+02 0.310E+03   -.958E+01 0.678E+02 -.277E+03   -.113E+01 -.975E+01 -.320E+02   -.166E-01 0.556E-01 -.134E+00
   0.108E+02 0.582E+02 0.310E+03   -.958E+01 -.678E+02 -.277E+03   -.113E+01 0.975E+01 -.320E+02   -.166E-01 -.556E-01 -.134E+00
   0.561E+02 0.295E+02 0.288E+03   -.615E+02 -.308E+02 -.248E+03   0.531E+01 0.117E+01 -.400E+02   0.220E-01 0.450E-01 0.106E+00
   0.561E+02 -.295E+02 0.288E+03   -.615E+02 0.308E+02 -.248E+03   0.531E+01 -.117E+01 -.400E+02   0.220E-01 -.450E-01 0.106E+00
   0.138E+02 0.125E-11 -.923E+03   -.461E+02 -.303E-13 0.904E+03   0.323E+02 0.000E+00 0.191E+02   -.653E-01 0.103E-11 0.243E-01
   0.429E+02 0.248E-12 -.715E+03   -.149E+02 0.422E-13 0.713E+03   -.280E+02 0.000E+00 0.224E+01   -.250E-01 0.151E-12 -.715E-01
   -.555E+01 -.814E-12 -.927E+03   -.292E+02 0.328E-13 0.913E+03   0.348E+02 0.000E+00 0.143E+02   0.645E-01 -.664E-13 0.120E-01
   -.133E+02 0.425E+02 0.388E+03   -.456E+01 -.152E+02 -.393E+03   0.178E+02 -.272E+02 0.412E+01   -.474E-01 0.681E-01 -.291E-01
   -.133E+02 -.425E+02 0.388E+03   -.456E+01 0.152E+02 -.393E+03   0.178E+02 0.272E+02 0.412E+01   -.474E-01 -.681E-01 -.291E-01
   0.506E+02 0.872E+01 -.887E+03   -.529E+02 -.259E+02 0.857E+03   0.268E+01 0.172E+02 0.301E+02   -.469E-01 -.848E-01 0.147E-01
   0.506E+02 -.872E+01 -.887E+03   -.529E+02 0.259E+02 0.857E+03   0.268E+01 -.172E+02 0.301E+02   -.469E-01 0.848E-01 0.147E-01
   0.169E+02 0.197E+01 -.884E+03   -.900E+01 0.173E+02 0.857E+03   -.782E+01 -.190E+02 0.267E+02   0.592E-01 -.957E-01 0.458E-01
   0.169E+02 -.197E+01 -.884E+03   -.900E+01 -.173E+02 0.857E+03   -.782E+01 0.190E+02 0.267E+02   0.592E-01 0.957E-01 0.458E-01
   -.462E+02 0.333E+02 0.436E+03   0.519E+02 -.113E+02 -.416E+03   -.561E+01 -.220E+02 -.203E+02   0.771E-01 0.818E-01 -.413E-01
   -.462E+02 -.333E+02 0.436E+03   0.519E+02 0.113E+02 -.416E+03   -.561E+01 0.220E+02 -.203E+02   0.771E-01 -.818E-01 -.413E-01
   0.646E+02 0.224E-11 -.220E+03   -.457E+02 0.873E-13 0.238E+03   -.189E+02 0.000E+00 -.184E+02   0.145E-02 -.285E-12 -.400E-03
   0.231E+02 -.191E-13 -.156E+02   -.238E+02 -.124E-13 0.993E+01   0.525E+00 0.000E+00 0.585E+01   0.850E-03 0.668E-13 0.663E-02
   0.851E+02 0.161E-12 -.147E+03   -.928E+02 -.953E-14 0.150E+03   0.766E+01 0.000E+00 -.334E+01   0.876E-02 0.101E-12 0.105E-01
   0.325E+02 0.283E+02 0.691E+02   -.357E+02 -.298E+02 -.727E+02   0.322E+01 0.160E+01 0.376E+01   0.610E-02 -.104E-01 -.639E-02
   0.325E+02 -.283E+02 0.691E+02   -.357E+02 0.298E+02 -.727E+02   0.322E+01 -.160E+01 0.376E+01   0.610E-02 0.104E-01 -.639E-02
   -.199E+02 0.746E+02 -.468E+02   0.219E+02 -.814E+02 0.507E+02   -.189E+01 0.686E+01 -.371E+01   0.284E-02 -.671E-02 -.634E-02
   -.199E+02 -.746E+02 -.468E+02   0.219E+02 0.814E+02 0.507E+02   -.189E+01 -.686E+01 -.371E+01   0.284E-02 0.671E-02 -.634E-02
   -.419E+02 -.171E+02 -.471E+02   0.446E+02 0.174E+02 0.428E+02   -.283E+01 -.309E+00 0.446E+01   -.232E-03 -.587E-02 0.389E-03
   -.419E+02 0.171E+02 -.471E+02   0.446E+02 -.174E+02 0.428E+02   -.283E+01 0.309E+00 0.446E+01   -.232E-03 0.587E-02 0.389E-03
   0.263E+02 -.404E+02 -.958E+02   -.327E+02 0.440E+02 0.938E+02   0.629E+01 -.373E+01 0.209E+01   0.365E-02 -.587E-02 0.102E-02
   0.263E+02 0.404E+02 -.958E+02   -.327E+02 -.440E+02 0.938E+02   0.629E+01 0.373E+01 0.209E+01   0.365E-02 0.587E-02 0.102E-02
   -.665E+02 0.200E+02 -.584E+02   0.730E+02 -.208E+02 0.534E+02   -.645E+01 0.733E+00 0.496E+01   0.248E-02 -.962E-02 0.206E-02
   -.665E+02 -.200E+02 -.584E+02   0.730E+02 0.208E+02 0.534E+02   -.645E+01 -.733E+00 0.496E+01   0.248E-02 0.962E-02 0.206E-02
   0.243E+02 0.444E+02 -.772E+02   -.297E+02 -.486E+02 0.739E+02   0.544E+01 0.425E+01 0.341E+01   -.185E-02 -.817E-02 0.362E-02
   0.243E+02 -.444E+02 -.772E+02   -.297E+02 0.486E+02 0.739E+02   0.544E+01 -.425E+01 0.341E+01   -.185E-02 0.817E-02 0.362E-02
   -.194E+01 0.790E+02 0.868E+01   0.286E+01 -.868E+02 -.982E+01   -.968E+00 0.766E+01 0.103E+01   -.213E-02 -.785E-02 -.549E-02
   -.194E+01 -.790E+02 0.868E+01   0.286E+01 0.868E+02 -.982E+01   -.968E+00 -.766E+01 0.103E+01   -.213E-02 0.785E-02 -.549E-02
   -.224E+02 -.114E+02 -.870E+02   0.261E+02 0.131E+02 0.942E+02   -.367E+01 -.163E+01 -.730E+01   -.101E-02 -.948E-02 -.157E-02
   -.224E+02 0.114E+02 -.870E+02   0.261E+02 -.131E+02 0.942E+02   -.367E+01 0.163E+01 -.730E+01   -.101E-02 0.948E-02 -.157E-02
   0.253E+02 0.131E-12 0.767E+01   -.283E+02 -.313E-13 -.422E+00   0.321E+01 0.000E+00 -.732E+01   -.666E-02 0.431E-13 -.782E-02
   -.795E+02 -.450E-12 0.115E+03   0.873E+02 -.261E-13 -.115E+03   -.807E+01 0.000E+00 0.265E+00   -.431E-02 0.528E-13 -.262E-02
   -.106E+02 -.690E-12 -.233E+03   0.114E+02 -.122E-14 0.241E+03   -.880E+00 0.000E+00 -.834E+01   -.807E-02 0.116E-12 -.225E-02
   -.819E+02 -.584E-12 -.118E+03   0.893E+02 -.579E-14 0.115E+03   -.740E+01 0.000E+00 0.342E+01   -.444E-02 0.161E-12 0.473E-02
   0.224E+02 0.122E-13 -.511E+02   -.237E+02 0.766E-14 0.473E+02   0.123E+01 0.000E+00 0.382E+01   -.328E-02 -.437E-14 -.774E-02
   -.258E+02 -.154E-12 -.232E+03   0.277E+02 0.417E-14 0.240E+03   -.218E+01 0.000E+00 -.811E+01   0.772E-02 -.383E-13 0.662E-02
   0.790E+02 0.204E-12 -.173E+03   -.858E+02 0.458E-14 0.178E+03   0.677E+01 0.000E+00 -.478E+01   -.126E-01 0.215E-13 -.245E-02
   -.818E+02 0.130E-12 -.103E+03   0.887E+02 0.372E-14 0.989E+02   -.694E+01 0.000E+00 0.432E+01   0.493E-02 0.273E-14 0.281E-02
   -.586E+02 0.243E+02 -.303E+01   0.647E+02 -.261E+02 0.804E+01   -.602E+01 0.180E+01 -.498E+01   -.850E-02 0.880E-02 -.362E-03
   -.586E+02 -.243E+02 -.303E+01   0.647E+02 0.261E+02 0.804E+01   -.602E+01 -.180E+01 -.498E+01   -.850E-02 -.880E-02 -.362E-03
   0.591E+01 0.547E+02 0.138E+03   -.656E+01 -.601E+02 -.143E+03   0.713E+00 0.528E+01 0.484E+01   -.924E-02 0.995E-02 -.352E-02
   0.591E+01 -.547E+02 0.138E+03   -.656E+01 0.601E+02 -.143E+03   0.713E+00 -.528E+01 0.484E+01   -.924E-02 -.995E-02 -.352E-02
   0.601E+02 -.104E+02 -.210E+03   -.659E+02 0.112E+02 0.216E+03   0.559E+01 -.934E+00 -.612E+01   -.870E-02 -.905E-02 0.717E-02
   0.601E+02 0.104E+02 -.210E+03   -.659E+02 -.112E+02 0.216E+03   0.559E+01 0.934E+00 -.612E+01   -.870E-02 0.905E-02 0.717E-02
   -.486E+02 -.507E+02 -.171E+03   0.540E+02 0.559E+02 0.172E+03   -.527E+01 -.505E+01 -.114E+01   -.508E-02 -.105E-01 0.497E-02
   -.486E+02 0.507E+02 -.171E+03   0.540E+02 -.559E+02 0.172E+03   -.527E+01 0.505E+01 -.114E+01   -.508E-02 0.105E-01 0.497E-02
   0.716E+02 0.125E+02 -.190E+03   -.789E+02 -.133E+02 0.194E+03   0.719E+01 0.877E+00 -.385E+01   0.893E-02 -.117E-01 0.191E-02
   0.716E+02 -.125E+02 -.190E+03   -.789E+02 0.133E+02 0.194E+03   0.719E+01 -.877E+00 -.385E+01   0.893E-02 0.117E-01 0.191E-02
   -.439E+02 0.553E+02 -.181E+03   0.487E+02 -.608E+02 0.184E+03   -.469E+01 0.533E+01 -.249E+01   0.630E-02 -.113E-01 0.191E-02
   -.439E+02 -.553E+02 -.181E+03   0.487E+02 0.608E+02 0.184E+03   -.469E+01 -.533E+01 -.249E+01   0.630E-02 0.113E-01 0.191E-02
   -.798E+01 0.844E+02 0.776E+02   0.768E+01 -.924E+02 -.774E+02   0.321E+00 0.790E+01 -.310E+00   0.110E-01 0.761E-02 -.196E-02
   -.798E+01 -.844E+02 0.776E+02   0.768E+01 0.924E+02 -.774E+02   0.321E+00 -.790E+01 -.310E+00   0.110E-01 -.761E-02 -.196E-02
   0.737E+01 -.112E+02 0.156E+03   -.100E+02 0.127E+02 -.163E+03   0.247E+01 -.169E+01 0.667E+01   0.241E-01 0.194E-01 -.622E-02
   0.737E+01 0.112E+02 0.156E+03   -.100E+02 -.127E+02 -.163E+03   0.247E+01 0.169E+01 0.667E+01   0.241E-01 -.194E-01 -.622E-02
   -.156E+02 -.148E-12 0.457E+02   0.180E+02 0.170E-13 -.503E+02   -.240E+01 0.000E+00 0.481E+01   0.384E-02 -.730E-13 0.111E-02
   0.828E+02 0.319E-12 -.288E+02   -.911E+02 0.165E-13 0.281E+02   0.814E+01 0.000E+00 0.763E+00   -.760E-03 -.482E-13 0.231E-02
 -----------------------------------------------------------------------------------------------
   -.535E+02 0.260E-10 -.317E+03   -.142E-13 -.451E-12 0.294E-11   0.532E+02 0.000E+00 0.317E+03   0.319E+00 -.284E-12 -.394E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.34867      8.02780      2.78716        -0.114189      0.000000     -0.236037
      4.73594      8.02780      5.09789        -0.002945      0.000000      0.089205
      5.58334     12.97332      4.96912        -0.078987     -0.042704     -0.109435
      5.58334      3.08228      4.96912        -0.078987      0.042704     -0.109435
      0.05803      0.00000      5.02689         0.048679      0.000000      0.146944
      3.70443      0.00000      2.75818         0.005341      0.000000     -0.105722
      2.80412      4.97693      2.83458         0.002586      0.099751     -0.103713
      2.80412     11.07867      2.83458         0.002586     -0.099751     -0.103713
      8.98318     11.97413      3.97513         0.083906     -0.079526     -0.214458
      8.98318      4.08147      3.97513         0.083906      0.079526     -0.214458
      1.24436     11.95691      8.79140         0.038691     -0.150693     -0.254044
      1.24436      4.09869      8.79140         0.038691      0.150693     -0.254044
      8.34600      0.00000      8.99743        -0.132319      0.000000     -0.065080
      3.54321      8.02780      8.97776        -0.070803      0.000000     -0.218689
      6.03258     12.14533      8.86455        -0.101998     -0.082978     -0.321517
      6.03258      3.91027      8.86455        -0.101998      0.082978     -0.321517
      8.46865     13.33671      7.22586         0.006693      0.085857     -0.390500
      8.46865      2.71889      7.22586         0.006693     -0.085857     -0.390500
      3.73278     10.75628      7.20483         0.065886     -0.095545      0.000303
      3.73278      5.29932      7.20483         0.065886      0.095545      0.000303
      9.52790      5.32791      1.11040        -0.265322      0.148346     -0.124552
      9.52790     10.72769      1.11040        -0.265322     -0.148346     -0.124552
      4.68749      2.74574      1.20245         0.028899     -0.045762     -0.063234
      4.68749     13.30986      1.20245         0.028899      0.045762     -0.063234
      1.49000      8.02780      5.27513         0.050958      0.000000     -0.136145
      7.65137      8.02780      6.59569        -0.039729      0.000000      0.251570
      2.78319     14.24290      5.80388         0.031795      0.004347      0.004769
      2.78319      1.81270      5.80388         0.031795     -0.004347      0.004769
      6.89286      0.00000      3.60627         0.007997      0.000000     -0.023523
      0.71552      0.00000      2.24628         0.008885      0.000000     -0.230387
      5.69247      6.18785      3.00066        -0.011588     -0.077622     -0.082095
      5.69247      9.86775      3.00066        -0.011588      0.077622     -0.082095
      4.46109     11.92740      7.80129        -0.292001     -0.310650      0.049919
      4.46109      4.12820      7.80129        -0.292001      0.310650      0.049919
      9.21307     12.16626      7.79131        -0.220344      0.118785      0.038684
      9.21307      3.88934      7.79131        -0.220344     -0.118785      0.038684
      7.06793     13.22333      7.69429        -0.071432      0.189873     -0.034655
      7.06793      2.83227      7.69429        -0.071432     -0.189873     -0.034655
      9.05384     14.60260      7.82097         0.028909     -0.217392     -0.031688
      9.05384      1.45300      7.82097         0.028909      0.217392     -0.031688
      4.30302      9.49296      7.83907         0.010562      0.309344     -0.003539
      4.30302      6.56264      7.83907         0.010562     -0.309344     -0.003539
      2.30214     10.86241      7.63315         0.130200     -0.057930      0.117628
      2.30214      5.19319      7.63315         0.130200      0.057930      0.117628
      8.52835     13.40260      5.78030         0.164505      0.078002      0.149832
      8.52835      2.65300      5.78030         0.164505     -0.078002      0.149832
      3.84963     10.71555      5.77311         0.144065     -0.007492     -0.126042
      3.84963      5.34005      5.77311         0.144065      0.007492     -0.126042
      1.72092      8.02780      8.15787         0.039034      0.000000     -0.037682
      7.49593     10.83431      4.96121        -0.054791     -0.119060     -0.100770
      7.49593      5.22129      4.96121        -0.054791      0.119060     -0.100770
      1.95193     13.80888      8.48409         0.210644     -0.075024      0.043482
      1.95193      2.24672      8.48409         0.210644      0.075024      0.043482
      6.83120     10.28206      8.59809        -0.011910      0.247292      0.148460
      6.83120      5.77354      8.59809        -0.011910     -0.247292      0.148460
      0.77615     11.03544      5.22889         0.062666     -0.076200     -0.005817
      0.77615      5.02016      5.22889         0.062666      0.076200     -0.005817
      2.87785      8.02780      2.33724        -0.063275      0.000000      0.034314
      3.89902      3.86493      0.65330         0.066665      0.172146     -0.191812
      3.89902     12.19067      0.65330         0.066665     -0.172146     -0.191812
      8.69818      4.16566      0.71477         0.336063      0.391679      0.010430
      8.69818     11.88994      0.71477         0.336063     -0.391679      0.010430
      1.34006      5.13288      0.71004        -0.624487      0.173281     -0.167828
      1.34006     10.92272      0.71004        -0.624487     -0.173281     -0.167828
      8.96337      6.60618      0.60951         0.237954     -0.580239     -0.275319
      8.96337      9.44942      0.60951         0.237954      0.580239     -0.275319
      4.19736      1.47728      0.61525         0.120057      0.032142     -0.124335
      4.19736     14.57832      0.61525         0.120057     -0.032142     -0.124335
      6.12806      2.93018      0.87428        -0.057955     -0.020874      0.087112
      6.12806     13.12542      0.87428        -0.057955      0.020874      0.087112
      9.49268      5.45342      2.64602         0.093076     -0.136246      0.506249
      9.49268     10.60218      2.64602         0.093076      0.136246      0.506249
      4.49395      2.69854      2.69460        -0.102359     -0.077360      0.335064
      4.49395     13.35706      2.69460        -0.102359      0.077360      0.335064
      5.39825      8.02780     10.06079        -0.005582      0.000000      0.139033
      6.47360      0.00000      8.35459        -0.070285      0.000000     -0.053323
      0.67093      0.00000      9.89539         0.130331      0.000000      0.253042
      0.82334      2.69114      3.51485        -0.026468      0.140120      0.002317
      0.82334     13.36446      3.51485        -0.026468     -0.140120      0.002317
      5.36136     13.70515      9.94806         0.319828     -0.045022      0.236165
      5.36136      2.35045      9.94806         0.319828      0.045022      0.236165
      0.46645     10.35873      9.81224         0.188884      0.208871      0.223488
      0.46645      5.69687      9.81224         0.188884     -0.208871      0.223488
      7.53503      2.97940      3.12221         0.190402      0.151718      0.005878
      7.53503     13.07620      3.12221         0.190402     -0.151718      0.005878
      5.54533      0.00000      6.07697        -0.039159      0.000000      0.021330
      1.61503      8.02780      7.12446        -0.054976      0.000000      0.159534
      0.82957      8.02780      8.54449        -0.022128      0.000000     -0.101190
      6.84049     10.48844      4.20756         0.038162      0.195870      0.161511
      6.84049      5.56716      4.20756         0.038162     -0.195870      0.161511
      7.72590      9.99165      5.40735         0.165889      0.047761      0.140127
      7.72590      6.06395      5.40735         0.165889     -0.047761      0.140127
      2.47934     13.87423      7.56612        -0.147852     -0.027107      0.227042
      2.47934      2.18137      7.56612        -0.147852      0.027107      0.227042
      1.12516     14.28742      8.20740        -0.069574     -0.026986      0.146355
      1.12516      1.76818      8.20740        -0.069574      0.026986      0.146355
      7.60239     10.19891      7.99331         0.055654     -0.057905     -0.017235
      7.60239      5.85669      7.99331         0.055654      0.057905     -0.017235
      6.12858      9.73701      8.14853        -0.063422      0.026120      0.072904
      6.12858      6.31859      8.14853        -0.063422     -0.026120      0.072904
      0.90744     10.06172      5.11719        -0.061528     -0.041470     -0.146628
      0.90744      5.99388      5.11719        -0.061528      0.041470     -0.146628
      1.20203     11.21569      6.08520        -0.005507      0.135267     -0.055461
      1.20203      4.83991      6.08520        -0.005507     -0.135267     -0.055461
      2.53070      8.02780      3.25254         0.252931      0.000000     -0.070136
      3.86054      8.02780      2.35669        -0.217628      0.000000      0.089606
      5.52243      8.02780     11.02638        -0.164082      0.000000      0.065251
      6.29795      8.02780      9.66800        -0.108232      0.000000     -0.138847
      6.10418      0.00000      7.33357        -0.017822      0.000000     -0.055572
      0.94154      0.00000     10.82992        -0.248551      0.000000      0.111175
      5.68024      0.00000      8.91467         0.020234      0.000000      0.011412
      1.51234      0.00000      9.38971        -0.098763      0.000000     -0.069945
      1.55806      2.45302      4.12011         0.021326     -0.004972      0.026415
      1.55806     13.60258      4.12011         0.021326      0.004972      0.026415
      0.73721      1.93289      2.85899         0.027773     -0.024995      0.074731
      0.73721     14.12271      2.85899         0.027773      0.024995      0.074731
      4.71967     13.81662     10.67132        -0.201443     -0.139332      0.153081
      4.71967      2.23898     10.67132        -0.201443      0.139332      0.153081
      6.06814     14.39150     10.12080         0.113566      0.079973      0.017206
      6.06814      1.66410     10.12080         0.113566     -0.079973      0.017206
      9.21862     10.24845     10.28229        -0.087259      0.085557      0.037273
      9.21862      5.80715     10.28229        -0.087259     -0.085557      0.037273
      1.07523      9.64895     10.15560         0.135852     -0.118494      0.019637
      1.07523      6.40665     10.15560         0.135852      0.118494      0.019637
      7.49423      1.99644      3.16188         0.030704     -0.063727     -0.068021
      7.49423     14.05916      3.16188         0.030704      0.063727     -0.068021
      7.18596      3.19639      2.20324        -0.132493     -0.091163     -0.107065
      7.18596     12.85921      2.20324        -0.132493      0.091163     -0.107065
      5.99848      0.00000      5.13410         0.070725      0.000000      0.254024
      4.57111      0.00000      5.97482        -0.090935      0.000000      0.083248
 -----------------------------------------------------------------------------------
    total drift:                                0.009226      0.000000      0.023769


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -659.4888233151 eV

  energy  without entropy=     -659.4091299463  energy(sigma->0) =     -659.44897663
 
 d Force = 0.1912159E+00[ 0.147E+00, 0.235E+00]  d Energy = 0.1915120E+00-0.296E-03
 d Force = 0.4569750E+02[ 0.461E+02, 0.453E+02]  d Ewald  = 0.4569712E+02 0.382E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.191512  1 .order   -0.191216   -0.234966   -0.147466
  (g-gl).g = 0.700E+00      g.g   = 0.786E+00  gl.gl    = 0.130E+01
 g(Force)  = 0.786E+00   g(Stress)= 0.000E+00 ortho     = 0.643E-01
 gamma     =   0.53666
 trial     =   0.28649
 opt step  =   0.76931  (harmonic =   0.76931) maximal distance =0.04423795
 next E    =  -659.612792   (d E  =  -0.31548)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2139639E-01  (-0.9052030E+01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.4942392 magnetization 

  free energy =  -0.649961059346E+03  energy without entropy=  -0.649883003065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4698148E+00  (-0.5235108E+00)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6048558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2856
  0.2856

  free energy =  -0.650430874179E+03  energy without entropy=  -0.650372725680E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1875442E-01  (-0.7155644E+00)
 number of electron     559.9999974 magnetization 
 augmentation part       34.4000886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5183
  0.9252  0.1114

  free energy =  -0.650412119762E+03  energy without entropy=  -0.650360008441E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1352300E+00  (-0.4066968E+00)
 number of electron     559.9999971 magnetization 
 augmentation part       34.8880461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3742
  0.9290  0.1185  0.0750

  free energy =  -0.650276889748E+03  energy without entropy=  -0.650237821401E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1319203E+00  (-0.3968294E-01)
 number of electron     559.9999973 magnetization 
 augmentation part       34.5955279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5192
  1.0669  0.8194  0.0952  0.0952

  free energy =  -0.650144969420E+03  energy without entropy=  -0.650067773141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.6162471E-02  (-0.3547938E-01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.5182279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6101
  1.5040  0.9757  0.3813  0.0947  0.0947

  free energy =  -0.650138806949E+03  energy without entropy=  -0.650059333775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1042664E-02  (-0.1287683E-01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.4260085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  1.9847  1.0049  0.3879  0.3879  0.0946  0.0946

  free energy =  -0.650137764285E+03  energy without entropy=  -0.650063937052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3115051E-02  (-0.3299561E-02)
 number of electron     559.9999975 magnetization 
 augmentation part       34.4202638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  2.0719  0.9874  0.5439  0.5439  0.0946  0.0946  0.2723

  free energy =  -0.650134649234E+03  energy without entropy=  -0.650059708716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5999245E-02  (-0.1440803E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.4796126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  2.1813  0.8604  0.5967  0.5733  0.5733  0.0946  0.0946  0.2787

  free energy =  -0.650128649989E+03  energy without entropy=  -0.650050006280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.8557876E-03  (-0.4665118E-03)
 number of electron     559.9999974 magnetization 
 augmentation part       34.4796126 magnetization 

  free energy =  -0.650127794201E+03  energy without entropy=  -0.650047419147E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.6338       2 -38.8664       3 -38.6561       4 -38.6561       5 -39.0379
       6 -37.4733       7 -37.5167       8 -37.5167       9 -42.2278      10 -42.2278
      11 -45.3621      12 -45.3621      13 -45.0275      14 -45.1023      15 -45.4456
      16 -45.4456      17-100.4199      18-100.4199      19-100.2034      20-100.2034
      21 -96.5139      22 -96.5139      23 -96.4110      24 -96.4110      25 -97.6915
      26 -97.5558      27 -97.4429      28 -97.4429      29 -96.9426      30 -95.5889
      31 -95.9202      32 -95.9202      33 -79.9221      34 -79.9221      35 -80.1616
      36 -80.1616      37 -80.0702      38 -80.0702      39 -80.1711      40 -80.1711
      41 -80.0130      42 -80.0130      43 -80.0706      44 -80.0706      45 -79.6900
      46 -79.6900      47 -79.3399      48 -79.3399      49 -80.1042      50 -78.3308
      51 -78.3308      52 -80.2000      53 -80.2000      54 -81.2400      55 -81.2400
      56 -79.0303      57 -79.0303      58 -77.2641      59 -76.3939      60 -76.3939
      61 -76.4039      62 -76.4039      63 -76.4361      64 -76.4361      65 -76.4172
      66 -76.4172      67 -76.3747      68 -76.3747      69 -76.4983      70 -76.4983
      71 -76.5920      72 -76.5920      73 -76.2720      74 -76.2720      75 -81.6652
      76 -79.7590      77 -81.6380      78 -78.2939      79 -78.2939      80 -81.8537
      81 -81.8537      82 -81.7768      83 -81.7768      84 -77.8492      85 -77.8492
      86 -79.1560      87 -42.5422      88 -44.1182      89 -40.5833      90 -40.5833
      91 -42.2649      92 -42.2649      93 -42.3845      94 -42.3845      95 -43.8522
      96 -43.8522      97 -44.5891      98 -44.5891      99 -44.3607     100 -44.3607
     101 -42.4301     102 -42.4301     103 -43.0265     104 -43.0265     105 -41.3193
     106 -41.2004     107 -45.2989     108 -45.3127     109 -41.6263     110 -45.2134
     111 -44.0095     112 -45.3800     113 -42.1366     114 -42.1366     115 -41.1968
     116 -41.1968     117 -45.5580     118 -45.5580     119 -44.7844     120 -44.7844
     121 -45.4539     122 -45.4539     123 -44.7646     124 -44.7646     125 -41.5417
     126 -41.5417     127 -40.4910     128 -40.4910     129 -41.4625     130 -42.7531
 
 
 
 E-fermi :  -2.4169     XC(G=0):  -4.1719     alpha+bet : -3.1975

 Fermi energy:        -2.4168630802

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7742      2.00000
      2     -31.6102      2.00000
      3     -31.3974      2.00000
      4     -31.3973      2.00000
      5     -30.3656      2.00000
      6     -30.2581      2.00000
      7     -30.2580      2.00000
      8     -30.2219      2.00000
      9     -28.8969      2.00000
     10     -28.8911      2.00000
     11     -28.6832      2.00000
     12     -28.6779      2.00000
     13     -26.3790      2.00000
     14     -26.3718      2.00000
     15     -26.2824      2.00000
     16     -26.2754      2.00000
     17     -26.2693      2.00000
     18     -26.2675      2.00000
     19     -25.8450      2.00000
     20     -25.8317      2.00000
     21     -25.0045      2.00000
     22     -25.0044      2.00000
     23     -24.9819      2.00000
     24     -24.9795      2.00000
     25     -24.9032      2.00000
     26     -24.9001      2.00000
     27     -24.7853      2.00000
     28     -24.7830      2.00000
     29     -24.6767      2.00000
     30     -24.6514      2.00000
     31     -24.6416      2.00000
     32     -24.5835      2.00000
     33     -24.5654      2.00000
     34     -24.4972      2.00000
     35     -24.4772      2.00000
     36     -24.4664      2.00000
     37     -24.4461      2.00000
     38     -24.3828      2.00000
     39     -24.3515      2.00000
     40     -24.3244      2.00000
     41     -23.7592      2.00000
     42     -23.7558      2.00000
     43     -23.4040      2.00000
     44     -22.9237      2.00000
     45     -22.9203      2.00000
     46     -22.8400      2.00000
     47     -22.8375      2.00000
     48     -22.4774      2.00000
     49     -22.4736      2.00000
     50     -21.9378      2.00000
     51     -20.9275      2.00000
     52     -20.8968      2.00000
     53     -20.8286      2.00000
     54     -20.8265      2.00000
     55     -20.7905      2.00000
     56     -20.7832      2.00000
     57     -20.7701      2.00000
     58     -20.7698      2.00000
     59     -20.7540      2.00000
     60     -20.7353      2.00000
     61     -20.7318      2.00000
     62     -20.7169      2.00000
     63     -17.3886      2.00000
     64     -17.1606      2.00000
     65     -17.0575      2.00000
     66     -17.0311      2.00000
     67     -16.7032      2.00000
     68     -15.8301      2.00000
     69     -15.7205      2.00000
     70     -15.6746      2.00000
     71     -15.3357      2.00000
     72     -15.2477      2.00000
     73     -15.1674      2.00000
     74     -15.0280      2.00000
     75     -15.0231      2.00000
     76     -15.0083      2.00000
     77     -14.9839      2.00000
     78     -14.9531      2.00000
     79     -14.9423      2.00000
     80     -14.9058      2.00000
     81     -14.8899      2.00000
     82     -14.8781      2.00000
     83     -14.8018      2.00000
     84     -14.7058      2.00000
     85     -14.6366      2.00000
     86     -14.4656      2.00000
     87     -14.1673      2.00000
     88     -14.1503      2.00000
     89     -14.1306      2.00000
     90     -14.1112      2.00000
     91     -14.0729      2.00000
     92     -14.0078      2.00000
     93     -13.9031      2.00000
     94     -13.8785      2.00000
     95     -13.8581      2.00000
     96     -13.8077      2.00000
     97     -13.8003      2.00000
     98     -13.7885      2.00000
     99     -13.7858      2.00000
    100     -13.7612      2.00000
    101     -13.7555      2.00000
    102     -13.7523      2.00000
    103     -13.7301      2.00000
    104     -13.7136      2.00000
    105     -13.4710      2.00000
    106     -13.4135      2.00000
    107     -12.7772      2.00000
    108     -12.7523      2.00000
    109     -12.6734      2.00000
    110     -12.5800      2.00000
    111     -12.4538      2.00000
    112     -12.4521      2.00000
    113     -12.4067      2.00000
    114     -12.1992      2.00000
    115     -12.1960      2.00000
    116     -12.0568      2.00000
    117     -11.9668      2.00000
    118     -11.9353      2.00000
    119     -11.6692      2.00000
    120     -11.6390      2.00000
    121     -11.5160      2.00000
    122     -11.4815      2.00000
    123     -11.4628      2.00000
    124     -11.4259      2.00000
    125     -11.4079      2.00000
    126     -11.2763      2.00000
    127     -11.2631      2.00000
    128     -11.1714      2.00000
    129     -11.1068      2.00000
    130     -11.0174      2.00000
    131     -11.0158      2.00000
    132     -10.8714      2.00000
    133     -10.8418      2.00000
    134     -10.8348      2.00000
    135     -10.7182      2.00000
    136     -10.6108      2.00000
    137     -10.6064      2.00000
    138     -10.5696      2.00000
    139     -10.3994      2.00000
    140     -10.3855      2.00000
    141     -10.3523      2.00000
    142     -10.3428      2.00000
    143     -10.2103      2.00000
    144     -10.2078      2.00000
    145     -10.2009      2.00000
    146     -10.0202      2.00000
    147      -9.9273      2.00000
    148      -9.8889      2.00000
    149      -9.3984      2.00000
    150      -9.3647      2.00000
    151      -9.2647      2.00000
    152      -9.2082      2.00000
    153      -9.0938      2.00000
    154      -9.0052      2.00000
    155      -8.9318      2.00000
    156      -8.8805      2.00000
    157      -8.8508      2.00000
    158      -8.8041      2.00000
    159      -8.7365      2.00000
    160      -8.7107      2.00000
    161      -8.6792      2.00000
    162      -8.6419      2.00000
    163      -8.6203      2.00000
    164      -8.5921      2.00000
    165      -8.5795      2.00000
    166      -8.5112      2.00000
    167      -8.4382      2.00000
    168      -8.4121      2.00000
    169      -8.4119      2.00000
    170      -8.3808      2.00000
    171      -8.3679      2.00000
    172      -8.3375      2.00000
    173      -8.3195      2.00000
    174      -8.2664      2.00000
    175      -8.1970      2.00000
    176      -8.1713      2.00000
    177      -8.1697      2.00000
    178      -8.1578      2.00000
    179      -8.0803      2.00000
    180      -8.0258      2.00000
    181      -7.9960      2.00000
    182      -7.9812      2.00000
    183      -7.9691      2.00000
    184      -7.8683      2.00000
    185      -7.8576      2.00000
    186      -7.8299      2.00000
    187      -7.7896      2.00000
    188      -7.7605      2.00000
    189      -7.7533      2.00000
    190      -7.7180      2.00000
    191      -7.6341      2.00000
    192      -7.5596      2.00000
    193      -7.5089      2.00000
    194      -7.4823      2.00000
    195      -7.4593      2.00000
    196      -7.4493      2.00000
    197      -7.3981      2.00000
    198      -7.3777      2.00000
    199      -7.3741      2.00000
    200      -6.9588      2.00000
    201      -6.8855      2.00000
    202      -6.8552      2.00000
    203      -6.6672      2.00000
    204      -6.6019      2.00000
    205      -6.4848      2.00000
    206      -6.4629      2.00000
    207      -6.4474      2.00000
    208      -6.4386      2.00000
    209      -6.3432      2.00000
    210      -6.3321      2.00000
    211      -6.2576      2.00000
    212      -6.2206      2.00000
    213      -6.1415      2.00000
    214      -6.1255      2.00000
    215      -6.0927      2.00000
    216      -6.0491      2.00000
    217      -6.0086      2.00000
    218      -5.6100      2.00000
    219      -5.5939      2.00000
    220      -5.5877      2.00000
    221      -5.5422      2.00000
    222      -5.4841      2.00000
    223      -5.4811      2.00000
    224      -5.4422      2.00000
    225      -5.4380      2.00000
    226      -5.3920      2.00000
    227      -5.3486      2.00000
    228      -5.3255      2.00000
    229      -5.3230      2.00000
    230      -5.2904      2.00000
    231      -5.2570      2.00000
    232      -5.1371      2.00000
    233      -5.0509      2.00000
    234      -5.0214      2.00000
    235      -4.9897      2.00000
    236      -4.9710      2.00000
    237      -4.8919      2.00000
    238      -4.8776      2.00000
    239      -4.8751      2.00000
    240      -4.7825      2.00000
    241      -4.7799      2.00000
    242      -4.6977      2.00000
    243      -4.6784      2.00000
    244      -4.6457      2.00000
    245      -4.6253      2.00000
    246      -4.5878      2.00000
    247      -4.5499      2.00000
    248      -4.5116      2.00000
    249      -4.4830      2.00000
    250      -4.4337      2.00000
    251      -4.3989      2.00000
    252      -4.3671      2.00000
    253      -4.3465      2.00000
    254      -4.2893      2.00000
    255      -4.2885      2.00000
    256      -4.2589      2.00000
    257      -4.2332      2.00000
    258      -4.2310      2.00000
    259      -4.1793      2.00000
    260      -3.9761      2.00000
    261      -3.8215      2.00000
    262      -3.6703      2.00000
    263      -3.6013      2.00000
    264      -3.5872      2.00000
    265      -3.5309      2.00000
    266      -3.2941      2.00000
    267      -3.2853      2.00000
    268      -3.1974      2.00000
    269      -2.8012      2.00000
    270      -2.7562      2.00000
    271      -2.7379      2.00000
    272      -2.7237      2.00000
    273      -2.7086      2.00000
    274      -2.5998      2.00000
    275      -2.5931      2.00000
    276      -2.5882      2.00000
    277      -2.5569      1.99993
    278      -2.5414      1.99957
    279      -2.4667      1.84168
    280      -2.4071      0.78210
    281      -2.3943      0.52289
    282      -2.3365      0.02298
    283      -1.8625      0.00000
    284      -1.0620      0.00000
    285      -0.8845      0.00000
    286      -0.8430      0.00000
    287      -0.5689      0.00000
    288      -0.3900      0.00000
    289      -0.2460      0.00000
    290      -0.2447      0.00000
    291      -0.0983      0.00000
    292       0.1931      0.00000
    293       0.2452      0.00000
    294       0.7116      0.00000
    295       0.7938      0.00000
    296       0.9286      0.00000
    297       0.9299      0.00000
    298       1.1937      0.00000
    299       1.2933      0.00000
    300       1.3980      0.00000
    301       1.6419      0.00000
    302       1.7132      0.00000
    303       1.8210      0.00000
    304       1.8870      0.00000
    305       1.9081      0.00000
    306       1.9592      0.00000
    307       1.9945      0.00000
    308       2.0770      0.00000
    309       2.2516      0.00000
    310       2.3199      0.00000
    311       2.3755      0.00000
    312       2.4494      0.00000
    313       2.5168      0.00000
    314       2.5693      0.00000
    315       2.5826      0.00000
    316       2.6377      0.00000
    317       2.6776      0.00000
    318       2.7294      0.00000
    319       2.7663      0.00000
    320       2.8438      0.00000
    321       2.8583      0.00000
    322       2.9132      0.00000
    323       2.9608      0.00000
    324       2.9651      0.00000
    325       2.9916      0.00000
    326       3.0567      0.00000
    327       3.0713      0.00000
    328       3.1346      0.00000
    329       3.1979      0.00000
    330       3.2051      0.00000
    331       3.2527      0.00000
    332       3.3034      0.00000
    333       3.3332      0.00000
    334       3.3365      0.00000
    335       3.3760      0.00000
    336       3.3788      0.00000
    337       3.4597      0.00000
    338       3.4780      0.00000
    339       3.5440      0.00000
    340       3.5840      0.00000
    341       3.6009      0.00000
    342       3.6563      0.00000
    343       3.6616      0.00000
    344       3.7098      0.00000
    345       3.7774      0.00000
    346       3.7872      0.00000
    347       3.8510      0.00000
    348       3.8913      0.00000
    349       3.8928      0.00000
    350       3.9398      0.00000
    351       3.9772      0.00000
    352       3.9927      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7742      2.00000
      2     -31.6102      2.00000
      3     -31.3974      2.00000
      4     -31.3973      2.00000
      5     -30.3656      2.00000
      6     -30.2581      2.00000
      7     -30.2580      2.00000
      8     -30.2219      2.00000
      9     -28.8967      2.00000
     10     -28.8909      2.00000
     11     -28.6834      2.00000
     12     -28.6782      2.00000
     13     -26.3790      2.00000
     14     -26.3718      2.00000
     15     -26.2830      2.00000
     16     -26.2757      2.00000
     17     -26.2689      2.00000
     18     -26.2676      2.00000
     19     -25.8446      2.00000
     20     -25.8314      2.00000
     21     -25.0039      2.00000
     22     -25.0037      2.00000
     23     -24.9827      2.00000
     24     -24.9801      2.00000
     25     -24.9035      2.00000
     26     -24.9003      2.00000
     27     -24.7863      2.00000
     28     -24.7841      2.00000
     29     -24.6657      2.00000
     30     -24.6497      2.00000
     31     -24.6417      2.00000
     32     -24.5914      2.00000
     33     -24.5662      2.00000
     34     -24.4851      2.00000
     35     -24.4764      2.00000
     36     -24.4737      2.00000
     37     -24.4474      2.00000
     38     -24.3864      2.00000
     39     -24.3547      2.00000
     40     -24.3242      2.00000
     41     -23.7589      2.00000
     42     -23.7555      2.00000
     43     -23.4040      2.00000
     44     -22.9239      2.00000
     45     -22.9205      2.00000
     46     -22.8399      2.00000
     47     -22.8374      2.00000
     48     -22.4771      2.00000
     49     -22.4733      2.00000
     50     -21.9378      2.00000
     51     -20.9280      2.00000
     52     -20.8976      2.00000
     53     -20.8275      2.00000
     54     -20.8246      2.00000
     55     -20.7928      2.00000
     56     -20.7833      2.00000
     57     -20.7677      2.00000
     58     -20.7667      2.00000
     59     -20.7548      2.00000
     60     -20.7384      2.00000
     61     -20.7334      2.00000
     62     -20.7166      2.00000
     63     -17.3915      2.00000
     64     -17.1583      2.00000
     65     -17.0574      2.00000
     66     -17.0270      2.00000
     67     -16.7073      2.00000
     68     -15.8302      2.00000
     69     -15.7203      2.00000
     70     -15.6723      2.00000
     71     -15.3350      2.00000
     72     -15.2463      2.00000
     73     -15.1693      2.00000
     74     -15.0319      2.00000
     75     -15.0188      2.00000
     76     -14.9904      2.00000
     77     -14.9885      2.00000
     78     -14.9532      2.00000
     79     -14.9415      2.00000
     80     -14.8996      2.00000
     81     -14.8866      2.00000
     82     -14.8823      2.00000
     83     -14.7824      2.00000
     84     -14.6635      2.00000
     85     -14.6543      2.00000
     86     -14.5102      2.00000
     87     -14.1818      2.00000
     88     -14.1645      2.00000
     89     -14.1368      2.00000
     90     -14.1065      2.00000
     91     -14.0953      2.00000
     92     -14.0225      2.00000
     93     -13.9028      2.00000
     94     -13.8798      2.00000
     95     -13.8617      2.00000
     96     -13.8077      2.00000
     97     -13.8004      2.00000
     98     -13.7882      2.00000
     99     -13.7865      2.00000
    100     -13.7610      2.00000
    101     -13.7546      2.00000
    102     -13.7501      2.00000
    103     -13.7304      2.00000
    104     -13.7155      2.00000
    105     -13.4630      2.00000
    106     -13.4136      2.00000
    107     -12.7806      2.00000
    108     -12.6643      2.00000
    109     -12.6558      2.00000
    110     -12.5776      2.00000
    111     -12.4909      2.00000
    112     -12.4256      2.00000
    113     -12.3669      2.00000
    114     -12.2464      2.00000
    115     -12.2253      2.00000
    116     -12.0427      2.00000
    117     -12.0164      2.00000
    118     -11.9238      2.00000
    119     -11.6741      2.00000
    120     -11.6272      2.00000
    121     -11.5279      2.00000
    122     -11.4889      2.00000
    123     -11.4631      2.00000
    124     -11.4077      2.00000
    125     -11.3999      2.00000
    126     -11.2867      2.00000
    127     -11.2735      2.00000
    128     -11.1710      2.00000
    129     -11.1108      2.00000
    130     -11.0191      2.00000
    131     -11.0173      2.00000
    132     -10.8723      2.00000
    133     -10.8363      2.00000
    134     -10.8259      2.00000
    135     -10.7107      2.00000
    136     -10.5875      2.00000
    137     -10.5818      2.00000
    138     -10.5411      2.00000
    139     -10.4176      2.00000
    140     -10.4000      2.00000
    141     -10.3801      2.00000
    142     -10.3691      2.00000
    143     -10.2200      2.00000
    144     -10.2075      2.00000
    145     -10.2066      2.00000
    146     -10.0200      2.00000
    147      -9.9182      2.00000
    148      -9.8807      2.00000
    149      -9.3772      2.00000
    150      -9.3115      2.00000
    151      -9.2363      2.00000
    152      -9.1860      2.00000
    153      -9.1505      2.00000
    154      -9.1243      2.00000
    155      -8.8967      2.00000
    156      -8.8780      2.00000
    157      -8.8245      2.00000
    158      -8.7869      2.00000
    159      -8.7460      2.00000
    160      -8.6906      2.00000
    161      -8.6733      2.00000
    162      -8.6352      2.00000
    163      -8.6109      2.00000
    164      -8.5985      2.00000
    165      -8.5417      2.00000
    166      -8.5218      2.00000
    167      -8.5037      2.00000
    168      -8.4193      2.00000
    169      -8.4120      2.00000
    170      -8.4082      2.00000
    171      -8.3864      2.00000
    172      -8.3424      2.00000
    173      -8.3112      2.00000
    174      -8.2665      2.00000
    175      -8.1992      2.00000
    176      -8.1991      2.00000
    177      -8.1826      2.00000
    178      -8.1263      2.00000
    179      -8.1095      2.00000
    180      -8.0484      2.00000
    181      -7.9714      2.00000
    182      -7.9642      2.00000
    183      -7.9330      2.00000
    184      -7.8643      2.00000
    185      -7.8627      2.00000
    186      -7.8313      2.00000
    187      -7.7850      2.00000
    188      -7.7649      2.00000
    189      -7.7400      2.00000
    190      -7.6511      2.00000
    191      -7.6037      2.00000
    192      -7.5645      2.00000
    193      -7.5567      2.00000
    194      -7.4989      2.00000
    195      -7.4959      2.00000
    196      -7.4046      2.00000
    197      -7.3986      2.00000
    198      -7.3905      2.00000
    199      -7.3904      2.00000
    200      -6.9268      2.00000
    201      -6.9106      2.00000
    202      -6.8222      2.00000
    203      -6.6936      2.00000
    204      -6.5870      2.00000
    205      -6.5017      2.00000
    206      -6.4796      2.00000
    207      -6.4437      2.00000
    208      -6.4218      2.00000
    209      -6.3736      2.00000
    210      -6.3373      2.00000
    211      -6.2663      2.00000
    212      -6.2190      2.00000
    213      -6.1335      2.00000
    214      -6.0916      2.00000
    215      -6.0762      2.00000
    216      -6.0220      2.00000
    217      -5.9906      2.00000
    218      -5.6398      2.00000
    219      -5.6077      2.00000
    220      -5.5756      2.00000
    221      -5.5522      2.00000
    222      -5.4810      2.00000
    223      -5.4760      2.00000
    224      -5.4448      2.00000
    225      -5.4307      2.00000
    226      -5.3986      2.00000
    227      -5.3564      2.00000
    228      -5.3092      2.00000
    229      -5.3057      2.00000
    230      -5.2851      2.00000
    231      -5.2543      2.00000
    232      -5.1989      2.00000
    233      -5.0378      2.00000
    234      -4.9783      2.00000
    235      -4.9749      2.00000
    236      -4.9510      2.00000
    237      -4.9150      2.00000
    238      -4.8759      2.00000
    239      -4.8645      2.00000
    240      -4.7877      2.00000
    241      -4.7735      2.00000
    242      -4.7024      2.00000
    243      -4.6916      2.00000
    244      -4.6313      2.00000
    245      -4.6161      2.00000
    246      -4.5847      2.00000
    247      -4.5574      2.00000
    248      -4.5174      2.00000
    249      -4.4874      2.00000
    250      -4.4520      2.00000
    251      -4.4021      2.00000
    252      -4.3714      2.00000
    253      -4.3370      2.00000
    254      -4.3355      2.00000
    255      -4.3113      2.00000
    256      -4.2690      2.00000
    257      -4.2681      2.00000
    258      -4.2100      2.00000
    259      -4.1851      2.00000
    260      -3.9779      2.00000
    261      -3.8307      2.00000
    262      -3.6669      2.00000
    263      -3.6070      2.00000
    264      -3.5836      2.00000
    265      -3.5313      2.00000
    266      -3.2928      2.00000
    267      -3.2866      2.00000
    268      -3.2315      2.00000
    269      -2.8020      2.00000
    270      -2.7400      2.00000
    271      -2.7254      2.00000
    272      -2.7074      2.00000
    273      -2.6086      2.00000
    274      -2.5904      2.00000
    275      -2.5574      1.99993
    276      -2.5155      1.99474
    277      -2.4948      1.97248
    278      -2.4815      1.93229
    279      -2.4588      1.76432
    280      -2.4439      1.55577
    281      -2.4109      0.86629
    282      -2.4054      0.74503
    283      -1.6274      0.00000
    284      -1.5301      0.00000
    285      -1.5282      0.00000
    286      -1.4201      0.00000
    287      -0.3227      0.00000
    288      -0.2807      0.00000
    289       0.0640      0.00000
    290       0.1946      0.00000
    291       0.3843      0.00000
    292       0.4908      0.00000
    293       0.6309      0.00000
    294       0.6637      0.00000
    295       0.9690      0.00000
    296       0.9990      0.00000
    297       1.1433      0.00000
    298       1.1525      0.00000
    299       1.2058      0.00000
    300       1.2526      0.00000
    301       1.4573      0.00000
    302       1.5752      0.00000
    303       1.6076      0.00000
    304       1.8762      0.00000
    305       1.8804      0.00000
    306       1.9110      0.00000
    307       2.0664      0.00000
    308       2.0932      0.00000
    309       2.1454      0.00000
    310       2.1693      0.00000
    311       2.2323      0.00000
    312       2.3401      0.00000
    313       2.3484      0.00000
    314       2.4303      0.00000
    315       2.5061      0.00000
    316       2.5573      0.00000
    317       2.6107      0.00000
    318       2.6605      0.00000
    319       2.7322      0.00000
    320       2.7699      0.00000
    321       2.8466      0.00000
    322       2.8993      0.00000
    323       2.9860      0.00000
    324       3.0492      0.00000
    325       3.0720      0.00000
    326       3.1192      0.00000
    327       3.1747      0.00000
    328       3.1824      0.00000
    329       3.2090      0.00000
    330       3.2187      0.00000
    331       3.2437      0.00000
    332       3.2679      0.00000
    333       3.3291      0.00000
    334       3.3329      0.00000
    335       3.3907      0.00000
    336       3.4248      0.00000
    337       3.4653      0.00000
    338       3.4672      0.00000
    339       3.5285      0.00000
    340       3.5659      0.00000
    341       3.6190      0.00000
    342       3.6715      0.00000
    343       3.6876      0.00000
    344       3.7042      0.00000
    345       3.7419      0.00000
    346       3.7506      0.00000
    347       3.7768      0.00000
    348       3.7831      0.00000
    349       3.7941      0.00000
    350       3.8601      0.00000
    351       3.9129      0.00000
    352       3.9477      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.650  -0.350   0.000  -0.008  -0.001   0.000  -0.008  -0.001
 -0.350  -1.828   0.000  -0.011  -0.000   0.000  -0.010  -0.000
  0.000   0.000 -17.348  -0.000   0.000 -17.081  -0.000   0.000
 -0.008  -0.011  -0.000 -17.356  -0.003  -0.000 -17.088  -0.003
 -0.001  -0.000   0.000  -0.003 -17.357   0.000  -0.003 -17.090
  0.000   0.000 -17.081  -0.000   0.000 -16.810  -0.000   0.000
 -0.008  -0.010  -0.000 -17.088  -0.003  -0.000 -16.817  -0.003
 -0.001  -0.000   0.000  -0.003 -17.090   0.000  -0.003 -16.819
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.010   0.000  -0.000  -0.009   0.000  -0.000
 -0.001  -0.000  -0.000  -0.012   0.000  -0.000  -0.011   0.000
 -0.002  -0.000  -0.000  -0.000  -0.010  -0.000  -0.000  -0.010
 -0.004  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.005   0.000  -0.160   0.001   0.000   0.163  -0.001   0.000   0.000   0.001   0.002   0.003
 -0.005   0.241   0.000   0.329  -0.013   0.000  -0.238   0.012   0.000   0.000  -0.001  -0.013  -0.012
  0.000   0.000   3.926   0.000   0.000  -1.868   0.000   0.000  -0.035   0.075   0.000   0.000   0.000
 -0.160   0.329   0.000   3.204  -0.403   0.000  -1.249   0.363   0.000   0.000   0.090  -0.041  -0.022
  0.001  -0.013   0.000  -0.403   2.967   0.000   0.363  -1.028   0.000   0.000  -0.025   0.021   0.044
  0.000   0.000  -1.868   0.000   0.000   1.825   0.000   0.000   0.031  -0.052   0.000   0.000   0.000
  0.163  -0.238   0.000  -1.249   0.363   0.000   1.302  -0.324   0.000   0.000  -0.062   0.036   0.020
 -0.001   0.012   0.000   0.363  -1.028   0.000  -0.324   1.098   0.000   0.000   0.022  -0.004  -0.038
  0.000   0.000  -0.035   0.000   0.000   0.031   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.075   0.000   0.000  -0.052   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.001  -0.001   0.000   0.090  -0.025   0.000  -0.062   0.022   0.000   0.000   0.008  -0.002   0.001
  0.002  -0.013   0.000  -0.041   0.021   0.000   0.036  -0.004   0.000   0.000  -0.002   0.003  -0.000
  0.003  -0.012   0.000  -0.022   0.044   0.000   0.020  -0.038   0.000   0.000   0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193097
  Edisp (eV):   -9.48593

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  112488.92006111849.04128************     0.00000     0.00000   234.62026
  Hartree121611.29010121366.13626************    -0.00000    -0.00000   211.63077
  E(xc)   -2502.22880 -2504.59895 -2500.30109    -0.00000    -0.00000     0.78562
  Local  ************************227172.53099    -0.00000    -0.00000  -443.28851
  n-local  -662.50245  -666.78182  -675.23728    -0.00000     0.00000    -2.60525
  augment   149.68530   160.80711   157.14242     0.00000     0.00000    -0.00891
  Kinetic 10161.91504 10317.02872 10213.29162    -0.00000     0.00000    -1.52556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.49838   -11.49971    -8.34584    -0.00000     0.00000     0.16405
  -------------------------------------------------------------------------------------
  Total      10.05336     3.99254     6.87950     0.00000     0.00000    -0.22751
  in kB       4.37163     1.73612     2.99150     0.00000     0.00000    -0.09893
  external pressure =        3.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.967E+02 -.152E-11 0.633E+03   -.968E+02 0.278E-14 -.637E+03   -.280E-01 0.000E+00 0.394E+01   0.379E-02 -.444E-12 -.272E+00
   -.573E+02 0.283E-11 0.926E+02   0.584E+02 0.359E-13 -.951E+02   -.113E+01 0.000E+00 0.286E+01   0.241E-01 -.330E-12 -.329E+00
   0.660E+02 -.496E+02 0.173E+02   -.664E+02 0.493E+02 -.207E+02   0.290E+00 0.175E+00 0.361E+01   -.253E-02 0.328E-01 -.274E+00
   0.660E+02 0.496E+02 0.173E+02   -.664E+02 -.493E+02 -.207E+02   0.290E+00 -.175E+00 0.361E+01   -.253E-02 -.328E-01 -.274E+00
   -.642E+02 -.102E-11 0.903E+02   0.645E+02 0.164E-13 -.935E+02   -.265E+00 0.000E+00 0.353E+01   -.107E-01 -.748E-12 -.215E+00
   0.908E+02 -.850E-13 0.638E+03   -.908E+02 0.799E-14 -.642E+03   -.390E-01 0.000E+00 0.430E+01   0.458E-01 0.384E-13 -.244E+00
   -.523E+02 -.846E+02 0.673E+03   0.527E+02 0.842E+02 -.677E+03   -.291E+00 0.490E+00 0.398E+01   0.882E-02 -.184E-01 -.291E+00
   -.523E+02 0.846E+02 0.673E+03   0.527E+02 -.842E+02 -.677E+03   -.291E+00 -.490E+00 0.398E+01   0.882E-02 0.184E-01 -.291E+00
   -.135E+00 -.378E+01 0.774E+02   0.327E+00 0.290E+01 -.795E+02   -.127E+00 0.973E+00 0.198E+01   -.198E-02 -.116E-03 -.590E-01
   -.135E+00 0.378E+01 0.774E+02   0.327E+00 -.290E+01 -.795E+02   -.127E+00 -.973E+00 0.198E+01   -.198E-02 0.116E-03 -.590E-01
   -.107E+02 -.582E+01 -.299E+03   0.103E+02 0.564E+01 0.295E+03   0.358E+00 -.106E-01 0.331E+01   -.293E-02 0.431E-01 -.300E-01
   -.107E+02 0.582E+01 -.299E+03   0.103E+02 -.564E+01 0.295E+03   0.358E+00 0.106E-01 0.331E+01   -.293E-02 -.431E-01 -.300E-01
   0.116E+02 0.231E-12 -.311E+03   -.125E+02 -.944E-14 0.309E+03   0.918E+00 0.000E+00 0.206E+01   -.708E-02 0.111E-12 -.257E-02
   0.188E+02 -.221E-13 -.308E+03   -.193E+02 -.136E-14 0.306E+03   0.476E+00 0.000E+00 0.193E+01   0.352E-01 -.678E-13 -.550E-01
   -.451E+01 0.109E+02 -.299E+03   0.377E+01 -.994E+01 0.295E+03   0.592E+00 -.961E+00 0.325E+01   0.331E-02 0.290E-01 -.178E-01
   -.451E+01 -.109E+02 -.299E+03   0.377E+01 0.994E+01 0.295E+03   0.592E+00 0.961E+00 0.325E+01   0.331E-02 -.290E-01 -.178E-01
   -.629E+01 0.255E+01 -.462E+03   0.562E+01 -.323E+01 0.457E+03   0.454E+00 0.729E+00 0.574E+01   -.120E-01 0.595E-01 -.124E+00
   -.629E+01 -.255E+01 -.462E+03   0.562E+01 0.323E+01 0.457E+03   0.454E+00 -.729E+00 0.574E+01   -.120E-01 -.595E-01 -.124E+00
   0.134E+00 -.565E+01 -.451E+03   0.522E+00 0.626E+01 0.445E+03   -.475E+00 -.602E+00 0.739E+01   0.338E-01 0.687E-01 -.198E+00
   0.134E+00 0.565E+01 -.451E+03   0.522E+00 -.626E+01 0.445E+03   -.475E+00 0.602E+00 0.739E+01   0.338E-01 -.687E-01 -.198E+00
   0.651E+01 -.549E+00 0.801E+03   -.711E+01 -.905E-01 -.806E+03   0.510E+00 0.364E+00 0.492E+01   0.150E-01 -.247E-02 -.121E+00
   0.651E+01 0.549E+00 0.801E+03   -.711E+01 0.905E-01 -.806E+03   0.510E+00 -.364E+00 0.492E+01   0.150E-01 0.247E-02 -.121E+00
   -.114E+02 0.622E+01 0.792E+03   0.106E+02 -.625E+01 -.794E+03   0.756E+00 0.100E+00 0.129E+01   -.916E-02 0.197E-01 -.107E+00
   -.114E+02 -.622E+01 0.792E+03   0.106E+02 0.625E+01 -.794E+03   0.756E+00 -.100E+00 0.129E+01   -.916E-02 -.197E-01 -.107E+00
   0.696E+02 -.731E-12 0.245E+01   -.699E+02 -.291E-14 -.283E+01   0.304E+00 0.000E+00 0.365E+00   0.371E-03 -.540E-13 -.250E+00
   -.728E+02 0.109E-11 -.370E+03   0.732E+02 0.190E-14 0.369E+03   -.410E+00 0.000E+00 0.616E+00   -.231E-01 0.419E-12 -.205E+00
   -.291E+02 -.844E+02 -.159E+03   0.295E+02 0.847E+02 0.158E+03   -.331E+00 -.289E+00 0.927E+00   0.133E-01 0.247E-01 -.146E+00
   -.291E+02 0.844E+02 -.159E+03   0.295E+02 -.847E+02 0.158E+03   -.331E+00 0.289E+00 0.927E+00   0.133E-01 -.247E-01 -.146E+00
   -.379E+02 -.811E-12 0.464E+03   0.382E+02 0.240E-13 -.466E+03   -.295E+00 0.000E+00 0.164E+01   -.174E-01 -.601E-12 -.155E+00
   0.517E+02 -.500E-12 0.837E+03   -.520E+02 0.151E-13 -.838E+03   0.393E+00 0.000E+00 0.122E+01   0.105E-01 -.446E-12 -.992E-01
   0.159E+02 -.826E+02 0.625E+03   -.163E+02 0.828E+02 -.626E+03   0.439E+00 -.168E+00 0.165E+01   -.314E-02 -.237E-01 -.184E+00
   0.159E+02 0.826E+02 0.625E+03   -.163E+02 -.828E+02 -.626E+03   0.439E+00 0.168E+00 0.165E+01   -.314E-02 0.237E-01 -.184E+00
   -.757E+02 -.211E+03 -.669E+03   0.874E+02 0.247E+03 0.680E+03   -.119E+02 -.361E+02 -.102E+02   0.647E-02 0.708E-01 -.141E+00
   -.757E+02 0.211E+03 -.669E+03   0.874E+02 -.247E+03 0.680E+03   -.119E+02 0.361E+02 -.102E+02   0.647E-02 -.708E-01 -.141E+00
   -.875E+02 0.214E+03 -.668E+03   0.100E+03 -.250E+03 0.679E+03   -.130E+02 0.358E+02 -.103E+02   -.431E-01 0.785E-01 -.148E+00
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 -----------------------------------------------------------------------------------------------
   -.484E+02 0.530E-10 -.312E+03   -.270E-12 -.308E-12 -.316E-11   0.482E+02 0.000E+00 0.324E+03   0.221E+00 0.194E-11 -.117E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.34479      8.02780      2.75957        -0.136792      0.000000     -0.210055
      4.73823      8.02780      5.08728        -0.004110      0.000000      0.139921
      5.57918     12.97236      4.94507        -0.070236     -0.053364     -0.023273
      5.57918      3.08324      4.94507        -0.070236      0.053364     -0.023273
      0.06148      0.00000      5.01625         0.059162      0.000000      0.212058
      3.70584      0.00000      2.73797        -0.020329      0.000000     -0.051449
      2.80441      4.98305      2.81325        -0.016874      0.102702     -0.070387
      2.80441     11.07255      2.81325        -0.016874     -0.102702     -0.070387
      8.98361     11.96549      3.97238         0.048736      0.095505     -0.171796
      8.98361      4.09011      3.97238         0.048736     -0.095505     -0.171796
      1.24503     11.95298      8.78753        -0.015837     -0.185963     -0.381000
      1.24503      4.10262      8.78753        -0.015837      0.185963     -0.381000
      8.33603      0.00000      9.00638         0.016941      0.000000     -0.253669
      3.53727      8.02780      8.98150        -0.027773      0.000000     -0.317085
      6.03263     12.14708      8.86127        -0.126312     -0.008989     -0.530619
      6.03263      3.90852      8.86127        -0.126312      0.008989     -0.530619
      8.46920     13.33991      7.21266        -0.240262      0.112019      0.589932
      8.46920      2.71569      7.21266        -0.240262     -0.112019      0.589932
      3.73060     10.75116      7.19679         0.207383      0.063622      0.444558
      3.73060      5.30444      7.19679         0.207383     -0.063622      0.444558
      9.52358      5.34079      1.11830        -0.080555     -0.284071     -0.281367
      9.52358     10.71481      1.11830        -0.080555      0.284071     -0.281367
      4.68942      2.74455      1.21297        -0.075321      0.108446     -0.562876
      4.68942     13.31105      1.21297        -0.075321     -0.108446     -0.562876
      1.49543      8.02780      5.28696         0.035608      0.000000     -0.282779
      7.64609      8.02780      6.62345        -0.021641      0.000000      0.214576
      2.78363     14.24029      5.81973         0.049578      0.026978     -0.061601
      2.78363      1.81531      5.81973         0.049578     -0.026978     -0.061601
      6.89484      0.00000      3.61641        -0.048613      0.000000      0.015317
      0.71518      0.00000      2.25028         0.014601      0.000000     -0.274784
      5.69022      6.18336      3.00164         0.056354     -0.106258     -0.039685
      5.69022      9.87224      3.00164         0.056354      0.106258     -0.039685
      4.44632     11.92678      7.79923        -0.169419     -0.178602      0.118897
      4.44632      4.12882      7.79923        -0.169419      0.178602      0.118897
      9.19644     12.16130      7.78804        -0.107020      0.071565      0.065403
      9.19644      3.89430      7.78804        -0.107020     -0.071565      0.065403
      7.06075     13.24767      7.68548         0.091840      0.078335     -0.109713
      7.06075      2.80793      7.68548         0.091840     -0.078335     -0.109713
      9.06489     14.59684      7.81950        -0.012327     -0.126624     -0.013907
      9.06489      1.45876      7.81950        -0.012327      0.126624     -0.013907
      4.31708      9.50378      7.83595        -0.029655     -0.034633      0.101565
      4.31708      6.55182      7.83595        -0.029655      0.034633      0.101565
      2.30238     10.84150      7.63046        -0.036916      0.008323      0.093820
      2.30238      5.21410      7.63046        -0.036916     -0.008323      0.093820
      8.53767     13.40716      5.78063         0.166875      0.076843     -0.543539
      8.53767      2.64844      5.78063         0.166875     -0.076843     -0.543539
      3.85826     10.71269      5.77230         0.086138     -0.014216     -0.520507
      3.85826      5.34291      5.77230         0.086138      0.014216     -0.520507
      1.72026      8.02780      8.14484        -0.190638      0.000000      0.409047
      7.50608     10.84341      4.96817        -0.289151     -0.385297     -0.254606
      7.50608      5.21219      4.96817        -0.289151      0.385297     -0.254606
      1.95041     13.80088      8.48651         0.307199     -0.127463      0.179890
      1.95041      2.25472      8.48651         0.307199      0.127463      0.179890
      6.82981     10.29204      8.59437         0.050083      0.316468      0.316922
      6.82981      5.76356      8.59437         0.050083     -0.316468      0.316922
      0.77228     11.03707      5.22558         0.077809     -0.153258     -0.062782
      0.77228      5.01853      5.22558         0.077809      0.153258     -0.062782
      2.88311      8.02780      2.33482        -0.819791      0.000000      0.498830
      3.90341      3.87064      0.65229         0.194751     -0.038814     -0.093124
      3.90341     12.18496      0.65229         0.194751      0.038814     -0.093124
      8.70558      4.17417      0.72010         0.187998      0.226612      0.104981
      8.70558     11.88143      0.72010         0.187998     -0.226612      0.104981
      1.32892      5.13739      0.69437        -0.533214      0.216182      0.070080
      1.32892     10.91821      0.69437        -0.533214     -0.216182      0.070080
      8.96176      6.59624      0.58885         0.094412     -0.186667     -0.066223
      8.96176      9.45936      0.58885         0.094412      0.186667     -0.066223
      4.20025      1.47832      0.61479         0.133412      0.102215     -0.108987
      4.20025     14.57728      0.61479         0.133412     -0.102215     -0.108987
      6.13153      2.93058      0.88655        -0.078568     -0.019696      0.106144
      6.13153     13.12502      0.88655        -0.078568      0.019696      0.106144
      9.49248      5.45692      2.66359         0.151859      0.097358     -0.014857
      9.49248     10.59868      2.66359         0.151859     -0.097358     -0.014857
      4.48549      2.69598      2.69544        -0.121621     -0.075964      0.570244
      4.48549     13.35962      2.69544        -0.121621      0.075964      0.570244
      5.39316      8.02780     10.05748        -0.277555      0.000000      0.738907
      6.48078      0.00000      8.35336        -0.634519      0.000000      0.119758
      0.67019      0.00000      9.88920        -0.310687      0.000000      1.509894
      0.82346      2.68813      3.51747        -0.142511      0.241665     -0.058351
      0.82346     13.36747      3.51747        -0.142511     -0.241665     -0.058351
      5.38073     13.69045      9.96790         0.288763     -0.052300      0.234022
      5.38073      2.36515      9.96790         0.288763      0.052300      0.234022
      0.48062     10.37152      9.83335         0.150426      0.304905      0.152248
      0.48062      5.68408      9.83335         0.150426     -0.304905      0.152248
      7.53787      2.97852      3.11522         0.191074      0.200318      0.013065
      7.53787     13.07708      3.11522         0.191074     -0.200318      0.013065
      5.54685      0.00000      6.09181        -0.275798      0.000000     -0.272206
      1.60693      8.02780      7.12250        -0.046721      0.000000     -0.088647
      0.82653      8.02780      8.53985         0.221040      0.000000     -0.184289
      6.83579     10.49208      4.21203         0.196277      0.286133      0.308236
      6.83579      5.56352      4.21203         0.196277     -0.286133      0.308236
      7.73358      9.99396      5.40864         0.151789      0.168214      0.106058
      7.73358      6.06164      5.40864         0.151789     -0.168214      0.106058
      2.47887     13.87796      7.57129        -0.130595     -0.053044      0.188929
      2.47887      2.17764      7.57129        -0.130595      0.053044      0.188929
      1.12675     14.28447      8.22026        -0.194858      0.027356      0.088448
      1.12675      1.77113      8.22026        -0.194858     -0.027356      0.088448
      7.60335     10.19526      7.99812         0.110782     -0.051955     -0.082955
      7.60335      5.86034      7.99812         0.110782      0.051955     -0.082955
      6.12965      9.73913      8.15924        -0.179070     -0.038970     -0.023474
      6.12965      6.31647      8.15924        -0.179070      0.038970     -0.023474
      0.90553     10.06276      5.11259        -0.064724      0.004274     -0.135872
      0.90553      5.99284      5.11259        -0.064724     -0.004274     -0.135872
      1.20105     11.21791      6.07810         0.029462      0.149354      0.030018
      1.20105      4.83769      6.07810         0.029462     -0.149354      0.030018
      2.53136      8.02780      3.26107         0.447361      0.000000     -0.550928
      3.85425      8.02780      2.34983         0.323492      0.000000      0.119817
      5.51659      8.02780     11.03307        -0.215719      0.000000     -0.392206
      6.28552      8.02780      9.66754         0.239464      0.000000     -0.278981
      6.08656      0.00000      7.31623         0.113570      0.000000      0.041968
      0.93496      0.00000     10.84525        -0.457772      0.000000     -0.732442
      5.67617      0.00000      8.91444         0.410598      0.000000     -0.212996
      1.50310      0.00000      9.39999         0.541294      0.000000     -0.455504
      1.55731      2.45292      4.11834         0.148973     -0.033279      0.135991
      1.55731     13.60268      4.11834         0.148973      0.033279      0.135991
      0.74036      1.93207      2.86162         0.009322     -0.062344      0.027306
      0.74036     14.12353      2.86162         0.009322      0.062344      0.027306
      4.71959     13.81008     10.67164        -0.197743     -0.130012      0.149991
      4.71959      2.24552     10.67164        -0.197743      0.130012      0.149991
      6.06766     14.39807     10.12719         0.125410      0.078982      0.011577
      6.06766      1.65753     10.12719         0.125410     -0.078982      0.011577
      9.22339     10.25433     10.28144        -0.130900      0.067162      0.059787
      9.22339      5.80127     10.28144        -0.130900     -0.067162      0.059787
      1.07520      9.64347     10.15654         0.217830     -0.204347      0.064010
      1.07520      6.41213     10.15654         0.217830      0.204347      0.064010
      7.49518      1.99696      3.15622         0.052922     -0.091499     -0.053709
      7.49518     14.05864      3.15622         0.052922      0.091499     -0.053709
      7.17780      3.19192      2.19691        -0.109217     -0.088180     -0.085142
      7.17780     12.86368      2.19691        -0.109217      0.088180     -0.085142
      6.00794      0.00000      5.14021         0.037316      0.000000      0.414801
      4.56688      0.00000      5.97878         0.178907      0.000000      0.159583
 -----------------------------------------------------------------------------------
    total drift:                               -0.013660      0.000000      0.112618


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -659.6137237453 eV

  energy  without entropy=     -659.5333486912  energy(sigma->0) =     -659.57353622
 
 d Force = 0.1253345E+00[ 0.214E-02, 0.249E+00]  d Energy = 0.1249004E+00 0.434E-03
 d Force = 0.7879256E+02[ 0.799E+02, 0.777E+02]  d Ewald  = 0.7879124E+02 0.133E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1001851E+00  (-0.3126883E+01)
 number of electron     559.9999986 magnetization 
 augmentation part       34.5521835 magnetization 

  free energy =  -0.650228835094E+03  energy without entropy=  -0.650145245996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5060248E+00  (-0.4160357E+00)
 number of electron     559.9999988 magnetization 
 augmentation part       34.2692382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1366
  0.1366

  free energy =  -0.650734859888E+03  energy without entropy=  -0.650731669107E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.3484386E+00  (-0.5451613E+00)
 number of electron     559.9999986 magnetization 
 augmentation part       34.3910358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3037
  0.5319  0.0755

  free energy =  -0.650386421319E+03  energy without entropy=  -0.650327313420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2089725E+00  (-0.5381654E+00)
 number of electron     559.9999984 magnetization 
 augmentation part       34.9251888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3925
  0.9846  0.1204  0.0724

  free energy =  -0.650595393869E+03  energy without entropy=  -0.650567056959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3057531E+00  (-0.7574554E-01)
 number of electron     559.9999986 magnetization 
 augmentation part       34.5400554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4741
  1.0428  0.6591  0.1201  0.0742

  free energy =  -0.650289640720E+03  energy without entropy=  -0.650209172743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3759467E-02  (-0.8224136E-02)
 number of electron     559.9999986 magnetization 
 augmentation part       34.5407081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6495
  1.6318  1.0048  0.4171  0.0743  0.1194

  free energy =  -0.650285881253E+03  energy without entropy=  -0.650203301321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2526397E-02  (-0.3325909E-02)
 number of electron     559.9999986 magnetization 
 augmentation part       34.4601016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7267
  2.0309  0.9344  0.7490  0.0742  0.1193  0.4525

  free energy =  -0.650288407650E+03  energy without entropy=  -0.650208250092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3253985E-02  (-0.2463620E-02)
 number of electron     559.9999986 magnetization 
 augmentation part       34.5206653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7123
  2.2270  0.8448  0.8448  0.0742  0.1193  0.4828  0.3931

  free energy =  -0.650285153666E+03  energy without entropy=  -0.650202520196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.7226088E-04  (-0.6434457E-03)
 number of electron     559.9999986 magnetization 
 augmentation part       34.5206653 magnetization 

  free energy =  -0.650285081405E+03  energy without entropy=  -0.650201893186E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.6388       2 -38.8577       3 -38.6254       4 -38.6254       5 -39.0140
       6 -37.4504       7 -37.5052       8 -37.5052       9 -42.1913      10 -42.1913
      11 -45.3493      12 -45.3493      13 -45.0460      14 -45.1154      15 -45.4500
      16 -45.4500      17-100.3974      18-100.3974      19-100.1898      20-100.1898
      21 -96.5188      22 -96.5188      23 -96.4153      24 -96.4153      25 -97.6724
      26 -97.5661      27 -97.4247      28 -97.4247      29 -96.9470      30 -95.5859
      31 -95.9204      32 -95.9204      33 -79.9327      34 -79.9327      35 -80.1396
      36 -80.1396      37 -80.0695      38 -80.0695      39 -80.1697      40 -80.1697
      41 -80.0218      42 -80.0218      43 -80.0549      44 -80.0549      45 -79.6307
      46 -79.6307      47 -79.2864      48 -79.2864      49 -80.0960      50 -78.3407
      51 -78.3407      52 -80.1962      53 -80.1962      54 -81.2354      55 -81.2354
      56 -79.0148      57 -79.0148      58 -77.2861      59 -76.3964      60 -76.3964
      61 -76.4169      62 -76.4169      63 -76.4538      64 -76.4538      65 -76.4431
      66 -76.4431      67 -76.3761      68 -76.3761      69 -76.5129      70 -76.5129
      71 -76.5886      72 -76.5886      73 -76.2477      74 -76.2477      75 -81.6684
      76 -79.7247      77 -81.6430      78 -78.2729      79 -78.2729      80 -81.8573
      81 -81.8573      82 -81.7563      83 -81.7563      84 -77.8171      85 -77.8171
      86 -79.1977      87 -42.5318      88 -44.1452      89 -40.6105      90 -40.6105
      91 -42.2824      92 -42.2824      93 -42.3944      94 -42.3944      95 -43.8089
      96 -43.8089      97 -44.5550      98 -44.5550      99 -44.3227     100 -44.3227
     101 -42.4262     102 -42.4262     103 -43.0130     104 -43.0130     105 -41.4210
     106 -41.1623     107 -45.3669     108 -45.2609     109 -41.5626     110 -45.3413
     111 -44.0476     112 -45.2771     113 -42.0973     114 -42.0973     115 -41.1768
     116 -41.1768     117 -45.5278     118 -45.5278     119 -44.7971     120 -44.7971
     121 -45.4159     122 -45.4159     123 -44.7043     124 -44.7043     125 -41.4979
     126 -41.4979     127 -40.4370     128 -40.4370     129 -41.4732     130 -42.7907
 
 
 
 E-fermi :  -2.4205     XC(G=0):  -4.1740     alpha+bet : -3.1975

 Fermi energy:        -2.4205272517

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7507      2.00000
      2     -31.6017      2.00000
      3     -31.3680      2.00000
      4     -31.3679      2.00000
      5     -30.3709      2.00000
      6     -30.2469      2.00000
      7     -30.2467      2.00000
      8     -30.2000      2.00000
      9     -28.8715      2.00000
     10     -28.8656      2.00000
     11     -28.6772      2.00000
     12     -28.6718      2.00000
     13     -26.3660      2.00000
     14     -26.3589      2.00000
     15     -26.2745      2.00000
     16     -26.2726      2.00000
     17     -26.2389      2.00000
     18     -26.2334      2.00000
     19     -25.8214      2.00000
     20     -25.8098      2.00000
     21     -25.0467      2.00000
     22     -25.0442      2.00000
     23     -24.9875      2.00000
     24     -24.9873      2.00000
     25     -24.8894      2.00000
     26     -24.8844      2.00000
     27     -24.7337      2.00000
     28     -24.7313      2.00000
     29     -24.6711      2.00000
     30     -24.6423      2.00000
     31     -24.6400      2.00000
     32     -24.5636      2.00000
     33     -24.5575      2.00000
     34     -24.4912      2.00000
     35     -24.4671      2.00000
     36     -24.4333      2.00000
     37     -24.4227      2.00000
     38     -24.3949      2.00000
     39     -24.3667      2.00000
     40     -24.3170      2.00000
     41     -23.7463      2.00000
     42     -23.7430      2.00000
     43     -23.4289      2.00000
     44     -22.8961      2.00000
     45     -22.8927      2.00000
     46     -22.8542      2.00000
     47     -22.8518      2.00000
     48     -22.4356      2.00000
     49     -22.4318      2.00000
     50     -21.9742      2.00000
     51     -20.9881      2.00000
     52     -20.9541      2.00000
     53     -20.8568      2.00000
     54     -20.8554      2.00000
     55     -20.8163      2.00000
     56     -20.8135      2.00000
     57     -20.7709      2.00000
     58     -20.7705      2.00000
     59     -20.7548      2.00000
     60     -20.7348      2.00000
     61     -20.7062      2.00000
     62     -20.6990      2.00000
     63     -17.3737      2.00000
     64     -17.1438      2.00000
     65     -17.0409      2.00000
     66     -17.0380      2.00000
     67     -16.7082      2.00000
     68     -15.8290      2.00000
     69     -15.7203      2.00000
     70     -15.6643      2.00000
     71     -15.3112      2.00000
     72     -15.2257      2.00000
     73     -15.1602      2.00000
     74     -15.0124      2.00000
     75     -15.0106      2.00000
     76     -14.9818      2.00000
     77     -14.9561      2.00000
     78     -14.9255      2.00000
     79     -14.9216      2.00000
     80     -14.8805      2.00000
     81     -14.8634      2.00000
     82     -14.8591      2.00000
     83     -14.7807      2.00000
     84     -14.6826      2.00000
     85     -14.6271      2.00000
     86     -14.4521      2.00000
     87     -14.1762      2.00000
     88     -14.1420      2.00000
     89     -14.1322      2.00000
     90     -14.1126      2.00000
     91     -14.0427      2.00000
     92     -14.0292      2.00000
     93     -13.9086      2.00000
     94     -13.8826      2.00000
     95     -13.8612      2.00000
     96     -13.7966      2.00000
     97     -13.7883      2.00000
     98     -13.7775      2.00000
     99     -13.7746      2.00000
    100     -13.7452      2.00000
    101     -13.7444      2.00000
    102     -13.7386      2.00000
    103     -13.7083      2.00000
    104     -13.6935      2.00000
    105     -13.4418      2.00000
    106     -13.3882      2.00000
    107     -12.7524      2.00000
    108     -12.7299      2.00000
    109     -12.6511      2.00000
    110     -12.5765      2.00000
    111     -12.4422      2.00000
    112     -12.4422      2.00000
    113     -12.3945      2.00000
    114     -12.1860      2.00000
    115     -12.1851      2.00000
    116     -12.0409      2.00000
    117     -11.9501      2.00000
    118     -11.9156      2.00000
    119     -11.6651      2.00000
    120     -11.6299      2.00000
    121     -11.5028      2.00000
    122     -11.4984      2.00000
    123     -11.4615      2.00000
    124     -11.4360      2.00000
    125     -11.4181      2.00000
    126     -11.2762      2.00000
    127     -11.2628      2.00000
    128     -11.1542      2.00000
    129     -11.0985      2.00000
    130     -11.0214      2.00000
    131     -11.0185      2.00000
    132     -10.8679      2.00000
    133     -10.8508      2.00000
    134     -10.8087      2.00000
    135     -10.6900      2.00000
    136     -10.5940      2.00000
    137     -10.5927      2.00000
    138     -10.5765      2.00000
    139     -10.4215      2.00000
    140     -10.4089      2.00000
    141     -10.3548      2.00000
    142     -10.3375      2.00000
    143     -10.2175      2.00000
    144     -10.2070      2.00000
    145     -10.2023      2.00000
    146     -10.0396      2.00000
    147      -9.9045      2.00000
    148      -9.8545      2.00000
    149      -9.3822      2.00000
    150      -9.3531      2.00000
    151      -9.2546      2.00000
    152      -9.1957      2.00000
    153      -9.0906      2.00000
    154      -8.9984      2.00000
    155      -8.9333      2.00000
    156      -8.8623      2.00000
    157      -8.8414      2.00000
    158      -8.7958      2.00000
    159      -8.7279      2.00000
    160      -8.6927      2.00000
    161      -8.6616      2.00000
    162      -8.6269      2.00000
    163      -8.6179      2.00000
    164      -8.5716      2.00000
    165      -8.5579      2.00000
    166      -8.4963      2.00000
    167      -8.4312      2.00000
    168      -8.3985      2.00000
    169      -8.3947      2.00000
    170      -8.3557      2.00000
    171      -8.3552      2.00000
    172      -8.3316      2.00000
    173      -8.2946      2.00000
    174      -8.2537      2.00000
    175      -8.1928      2.00000
    176      -8.1768      2.00000
    177      -8.1738      2.00000
    178      -8.1443      2.00000
    179      -8.0728      2.00000
    180      -8.0131      2.00000
    181      -7.9807      2.00000
    182      -7.9744      2.00000
    183      -7.9492      2.00000
    184      -7.8541      2.00000
    185      -7.8482      2.00000
    186      -7.8218      2.00000
    187      -7.7834      2.00000
    188      -7.7516      2.00000
    189      -7.7353      2.00000
    190      -7.7074      2.00000
    191      -7.6342      2.00000
    192      -7.5563      2.00000
    193      -7.5034      2.00000
    194      -7.4828      2.00000
    195      -7.4602      2.00000
    196      -7.4507      2.00000
    197      -7.4007      2.00000
    198      -7.3704      2.00000
    199      -7.3635      2.00000
    200      -6.9566      2.00000
    201      -6.8817      2.00000
    202      -6.8498      2.00000
    203      -6.6607      2.00000
    204      -6.5821      2.00000
    205      -6.4671      2.00000
    206      -6.4287      2.00000
    207      -6.4141      2.00000
    208      -6.4120      2.00000
    209      -6.3241      2.00000
    210      -6.3080      2.00000
    211      -6.2337      2.00000
    212      -6.1947      2.00000
    213      -6.1504      2.00000
    214      -6.1093      2.00000
    215      -6.0702      2.00000
    216      -6.0358      2.00000
    217      -6.0110      2.00000
    218      -5.6096      2.00000
    219      -5.5820      2.00000
    220      -5.5709      2.00000
    221      -5.5315      2.00000
    222      -5.4638      2.00000
    223      -5.4620      2.00000
    224      -5.4370      2.00000
    225      -5.4306      2.00000
    226      -5.3839      2.00000
    227      -5.3382      2.00000
    228      -5.3214      2.00000
    229      -5.3164      2.00000
    230      -5.2959      2.00000
    231      -5.2477      2.00000
    232      -5.1213      2.00000
    233      -5.0431      2.00000
    234      -5.0145      2.00000
    235      -4.9777      2.00000
    236      -4.9614      2.00000
    237      -4.8958      2.00000
    238      -4.8785      2.00000
    239      -4.8780      2.00000
    240      -4.7873      2.00000
    241      -4.7802      2.00000
    242      -4.6851      2.00000
    243      -4.6826      2.00000
    244      -4.6548      2.00000
    245      -4.6208      2.00000
    246      -4.6092      2.00000
    247      -4.5521      2.00000
    248      -4.5294      2.00000
    249      -4.4984      2.00000
    250      -4.4432      2.00000
    251      -4.4289      2.00000
    252      -4.3967      2.00000
    253      -4.3757      2.00000
    254      -4.3013      2.00000
    255      -4.2963      2.00000
    256      -4.2638      2.00000
    257      -4.2414      2.00000
    258      -4.2408      2.00000
    259      -4.1951      2.00000
    260      -3.9788      2.00000
    261      -3.8213      2.00000
    262      -3.6787      2.00000
    263      -3.6031      2.00000
    264      -3.5833      2.00000
    265      -3.5348      2.00000
    266      -3.3010      2.00000
    267      -3.2827      2.00000
    268      -3.1958      2.00000
    269      -2.8317      2.00000
    270      -2.7688      2.00000
    271      -2.7519      2.00000
    272      -2.7376      2.00000
    273      -2.7234      2.00000
    274      -2.6030      2.00000
    275      -2.5991      2.00000
    276      -2.5953      2.00000
    277      -2.5598      1.99992
    278      -2.5467      1.99964
    279      -2.4727      1.86013
    280      -2.4134      0.84101
    281      -2.3966      0.49814
    282      -2.3442      0.03078
    283      -1.8385      0.00000
    284      -1.0488      0.00000
    285      -0.8601      0.00000
    286      -0.8391      0.00000
    287      -0.5421      0.00000
    288      -0.3718      0.00000
    289      -0.2340      0.00000
    290      -0.2319      0.00000
    291      -0.0712      0.00000
    292       0.2070      0.00000
    293       0.2732      0.00000
    294       0.7123      0.00000
    295       0.8021      0.00000
    296       0.9364      0.00000
    297       0.9479      0.00000
    298       1.1991      0.00000
    299       1.2988      0.00000
    300       1.3948      0.00000
    301       1.6447      0.00000
    302       1.7139      0.00000
    303       1.8272      0.00000
    304       1.8979      0.00000
    305       1.9120      0.00000
    306       1.9656      0.00000
    307       1.9954      0.00000
    308       2.0737      0.00000
    309       2.2526      0.00000
    310       2.3313      0.00000
    311       2.3886      0.00000
    312       2.4572      0.00000
    313       2.5295      0.00000
    314       2.5774      0.00000
    315       2.5974      0.00000
    316       2.6435      0.00000
    317       2.6842      0.00000
    318       2.7471      0.00000
    319       2.7777      0.00000
    320       2.8614      0.00000
    321       2.8683      0.00000
    322       2.9313      0.00000
    323       2.9618      0.00000
    324       2.9765      0.00000
    325       3.0027      0.00000
    326       3.0752      0.00000
    327       3.0931      0.00000
    328       3.1379      0.00000
    329       3.1961      0.00000
    330       3.2076      0.00000
    331       3.2571      0.00000
    332       3.3209      0.00000
    333       3.3337      0.00000
    334       3.3523      0.00000
    335       3.3811      0.00000
    336       3.3827      0.00000
    337       3.4617      0.00000
    338       3.4794      0.00000
    339       3.5598      0.00000
    340       3.5910      0.00000
    341       3.6042      0.00000
    342       3.6531      0.00000
    343       3.6751      0.00000
    344       3.7188      0.00000
    345       3.7910      0.00000
    346       3.7931      0.00000
    347       3.8698      0.00000
    348       3.9039      0.00000
    349       3.9119      0.00000
    350       3.9522      0.00000
    351       3.9857      0.00000
    352       4.0106      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7507      2.00000
      2     -31.6017      2.00000
      3     -31.3680      2.00000
      4     -31.3679      2.00000
      5     -30.3709      2.00000
      6     -30.2469      2.00000
      7     -30.2467      2.00000
      8     -30.2000      2.00000
      9     -28.8713      2.00000
     10     -28.8654      2.00000
     11     -28.6774      2.00000
     12     -28.6721      2.00000
     13     -26.3660      2.00000
     14     -26.3589      2.00000
     15     -26.2745      2.00000
     16     -26.2728      2.00000
     17     -26.2391      2.00000
     18     -26.2337      2.00000
     19     -25.8211      2.00000
     20     -25.8095      2.00000
     21     -25.0465      2.00000
     22     -25.0440      2.00000
     23     -24.9878      2.00000
     24     -24.9876      2.00000
     25     -24.8901      2.00000
     26     -24.8849      2.00000
     27     -24.7344      2.00000
     28     -24.7321      2.00000
     29     -24.6594      2.00000
     30     -24.6468      2.00000
     31     -24.6310      2.00000
     32     -24.5754      2.00000
     33     -24.5616      2.00000
     34     -24.4792      2.00000
     35     -24.4518      2.00000
     36     -24.4451      2.00000
     37     -24.4353      2.00000
     38     -24.3951      2.00000
     39     -24.3681      2.00000
     40     -24.3167      2.00000
     41     -23.7460      2.00000
     42     -23.7427      2.00000
     43     -23.4289      2.00000
     44     -22.8963      2.00000
     45     -22.8930      2.00000
     46     -22.8541      2.00000
     47     -22.8517      2.00000
     48     -22.4353      2.00000
     49     -22.4315      2.00000
     50     -21.9742      2.00000
     51     -20.9884      2.00000
     52     -20.9546      2.00000
     53     -20.8514      2.00000
     54     -20.8498      2.00000
     55     -20.8227      2.00000
     56     -20.8206      2.00000
     57     -20.7709      2.00000
     58     -20.7690      2.00000
     59     -20.7541      2.00000
     60     -20.7345      2.00000
     61     -20.7057      2.00000
     62     -20.6989      2.00000
     63     -17.3767      2.00000
     64     -17.1414      2.00000
     65     -17.0408      2.00000
     66     -17.0339      2.00000
     67     -16.7124      2.00000
     68     -15.8290      2.00000
     69     -15.7201      2.00000
     70     -15.6621      2.00000
     71     -15.3105      2.00000
     72     -15.2243      2.00000
     73     -15.1621      2.00000
     74     -15.0136      2.00000
     75     -15.0069      2.00000
     76     -14.9677      2.00000
     77     -14.9608      2.00000
     78     -14.9253      2.00000
     79     -14.9201      2.00000
     80     -14.8768      2.00000
     81     -14.8611      2.00000
     82     -14.8598      2.00000
     83     -14.7626      2.00000
     84     -14.6518      2.00000
     85     -14.6321      2.00000
     86     -14.4961      2.00000
     87     -14.1803      2.00000
     88     -14.1609      2.00000
     89     -14.1346      2.00000
     90     -14.0944      2.00000
     91     -14.0791      2.00000
     92     -14.0519      2.00000
     93     -13.9085      2.00000
     94     -13.8835      2.00000
     95     -13.8648      2.00000
     96     -13.7965      2.00000
     97     -13.7883      2.00000
     98     -13.7767      2.00000
     99     -13.7758      2.00000
    100     -13.7441      2.00000
    101     -13.7433      2.00000
    102     -13.7378      2.00000
    103     -13.7085      2.00000
    104     -13.6953      2.00000
    105     -13.4329      2.00000
    106     -13.3880      2.00000
    107     -12.7543      2.00000
    108     -12.6459      2.00000
    109     -12.6356      2.00000
    110     -12.5745      2.00000
    111     -12.4728      2.00000
    112     -12.4172      2.00000
    113     -12.3563      2.00000
    114     -12.2368      2.00000
    115     -12.2085      2.00000
    116     -12.0243      2.00000
    117     -12.0033      2.00000
    118     -11.9059      2.00000
    119     -11.6724      2.00000
    120     -11.6228      2.00000
    121     -11.5115      2.00000
    122     -11.4981      2.00000
    123     -11.4680      2.00000
    124     -11.4187      2.00000
    125     -11.4095      2.00000
    126     -11.2850      2.00000
    127     -11.2723      2.00000
    128     -11.1537      2.00000
    129     -11.1024      2.00000
    130     -11.0226      2.00000
    131     -11.0200      2.00000
    132     -10.8686      2.00000
    133     -10.8452      2.00000
    134     -10.7996      2.00000
    135     -10.6781      2.00000
    136     -10.5775      2.00000
    137     -10.5721      2.00000
    138     -10.5458      2.00000
    139     -10.4207      2.00000
    140     -10.4094      2.00000
    141     -10.3904      2.00000
    142     -10.3855      2.00000
    143     -10.2201      2.00000
    144     -10.2145      2.00000
    145     -10.2067      2.00000
    146     -10.0397      2.00000
    147      -9.8954      2.00000
    148      -9.8470      2.00000
    149      -9.3548      2.00000
    150      -9.2909      2.00000
    151      -9.2315      2.00000
    152      -9.1800      2.00000
    153      -9.1496      2.00000
    154      -9.1220      2.00000
    155      -8.8938      2.00000
    156      -8.8607      2.00000
    157      -8.8164      2.00000
    158      -8.7688      2.00000
    159      -8.7427      2.00000
    160      -8.6823      2.00000
    161      -8.6593      2.00000
    162      -8.6273      2.00000
    163      -8.5954      2.00000
    164      -8.5816      2.00000
    165      -8.5263      2.00000
    166      -8.5011      2.00000
    167      -8.4884      2.00000
    168      -8.4047      2.00000
    169      -8.3915      2.00000
    170      -8.3896      2.00000
    171      -8.3717      2.00000
    172      -8.3284      2.00000
    173      -8.3025      2.00000
    174      -8.2477      2.00000
    175      -8.2072      2.00000
    176      -8.2041      2.00000
    177      -8.1752      2.00000
    178      -8.1176      2.00000
    179      -8.0874      2.00000
    180      -8.0376      2.00000
    181      -7.9564      2.00000
    182      -7.9487      2.00000
    183      -7.9247      2.00000
    184      -7.8492      2.00000
    185      -7.8429      2.00000
    186      -7.8210      2.00000
    187      -7.7703      2.00000
    188      -7.7552      2.00000
    189      -7.7344      2.00000
    190      -7.6531      2.00000
    191      -7.6052      2.00000
    192      -7.5610      2.00000
    193      -7.5577      2.00000
    194      -7.5006      2.00000
    195      -7.4911      2.00000
    196      -7.4065      2.00000
    197      -7.4047      2.00000
    198      -7.3825      2.00000
    199      -7.3727      2.00000
    200      -6.9188      2.00000
    201      -6.9121      2.00000
    202      -6.8136      2.00000
    203      -6.6911      2.00000
    204      -6.5666      2.00000
    205      -6.4885      2.00000
    206      -6.4451      2.00000
    207      -6.4118      2.00000
    208      -6.3922      2.00000
    209      -6.3484      2.00000
    210      -6.3148      2.00000
    211      -6.2477      2.00000
    212      -6.1921      2.00000
    213      -6.1410      2.00000
    214      -6.0741      2.00000
    215      -6.0669      2.00000
    216      -6.0114      2.00000
    217      -5.9744      2.00000
    218      -5.6409      2.00000
    219      -5.6041      2.00000
    220      -5.5631      2.00000
    221      -5.5345      2.00000
    222      -5.4586      2.00000
    223      -5.4546      2.00000
    224      -5.4335      2.00000
    225      -5.4298      2.00000
    226      -5.3892      2.00000
    227      -5.3464      2.00000
    228      -5.3012      2.00000
    229      -5.2990      2.00000
    230      -5.2932      2.00000
    231      -5.2448      2.00000
    232      -5.1855      2.00000
    233      -5.0310      2.00000
    234      -4.9742      2.00000
    235      -4.9648      2.00000
    236      -4.9421      2.00000
    237      -4.9178      2.00000
    238      -4.8785      2.00000
    239      -4.8669      2.00000
    240      -4.7816      2.00000
    241      -4.7776      2.00000
    242      -4.6999      2.00000
    243      -4.6878      2.00000
    244      -4.6414      2.00000
    245      -4.6116      2.00000
    246      -4.5948      2.00000
    247      -4.5615      2.00000
    248      -4.5391      2.00000
    249      -4.5109      2.00000
    250      -4.4612      2.00000
    251      -4.4331      2.00000
    252      -4.3780      2.00000
    253      -4.3769      2.00000
    254      -4.3504      2.00000
    255      -4.3270      2.00000
    256      -4.2716      2.00000
    257      -4.2683      2.00000
    258      -4.2259      2.00000
    259      -4.1992      2.00000
    260      -3.9809      2.00000
    261      -3.8314      2.00000
    262      -3.6754      2.00000
    263      -3.6090      2.00000
    264      -3.5797      2.00000
    265      -3.5357      2.00000
    266      -3.2996      2.00000
    267      -3.2841      2.00000
    268      -3.2292      2.00000
    269      -2.8322      2.00000
    270      -2.7703      2.00000
    271      -2.7419      2.00000
    272      -2.7233      2.00000
    273      -2.6122      2.00000
    274      -2.5968      2.00000
    275      -2.5601      1.99992
    276      -2.5212      1.99559
    277      -2.4991      1.97380
    278      -2.4883      1.94480
    279      -2.4565      1.69114
    280      -2.4399      1.41608
    281      -2.4177      0.93515
    282      -2.4122      0.81391
    283      -1.6194      0.00000
    284      -1.5236      0.00000
    285      -1.5028      0.00000
    286      -1.3957      0.00000
    287      -0.2971      0.00000
    288      -0.2518      0.00000
    289       0.0764      0.00000
    290       0.2037      0.00000
    291       0.4026      0.00000
    292       0.5165      0.00000
    293       0.6306      0.00000
    294       0.6736      0.00000
    295       0.9947      0.00000
    296       0.9966      0.00000
    297       1.1460      0.00000
    298       1.1648      0.00000
    299       1.2097      0.00000
    300       1.2584      0.00000
    301       1.4722      0.00000
    302       1.5883      0.00000
    303       1.6101      0.00000
    304       1.8768      0.00000
    305       1.8878      0.00000
    306       1.9215      0.00000
    307       2.0684      0.00000
    308       2.1132      0.00000
    309       2.1558      0.00000
    310       2.1768      0.00000
    311       2.2471      0.00000
    312       2.3410      0.00000
    313       2.3464      0.00000
    314       2.4471      0.00000
    315       2.5109      0.00000
    316       2.5591      0.00000
    317       2.6273      0.00000
    318       2.6710      0.00000
    319       2.7446      0.00000
    320       2.7735      0.00000
    321       2.8497      0.00000
    322       2.9127      0.00000
    323       3.0087      0.00000
    324       3.0539      0.00000
    325       3.0759      0.00000
    326       3.1357      0.00000
    327       3.1875      0.00000
    328       3.1996      0.00000
    329       3.2153      0.00000
    330       3.2241      0.00000
    331       3.2504      0.00000
    332       3.2712      0.00000
    333       3.3272      0.00000
    334       3.3390      0.00000
    335       3.4021      0.00000
    336       3.4318      0.00000
    337       3.4669      0.00000
    338       3.4758      0.00000
    339       3.5473      0.00000
    340       3.5637      0.00000
    341       3.6208      0.00000
    342       3.6783      0.00000
    343       3.6920      0.00000
    344       3.7115      0.00000
    345       3.7499      0.00000
    346       3.7626      0.00000
    347       3.7945      0.00000
    348       3.7955      0.00000
    349       3.8150      0.00000
    350       3.8719      0.00000
    351       3.9348      0.00000
    352       3.9554      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.650  -0.351   0.000  -0.008  -0.001   0.000  -0.008  -0.001
 -0.351  -1.828   0.000  -0.010  -0.000   0.000  -0.010  -0.000
  0.000   0.000 -17.349   0.000   0.000 -17.082   0.000   0.000
 -0.008  -0.010   0.000 -17.357  -0.003   0.000 -17.089  -0.003
 -0.001  -0.000   0.000  -0.003 -17.359   0.000  -0.003 -17.091
  0.000   0.000 -17.082   0.000   0.000 -16.811   0.000   0.000
 -0.008  -0.010   0.000 -17.089  -0.003   0.000 -16.819  -0.003
 -0.001  -0.000   0.000  -0.003 -17.091   0.000  -0.003 -16.820
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.010   0.000  -0.000  -0.009   0.000  -0.000
 -0.002  -0.000  -0.000  -0.012   0.001  -0.000  -0.011   0.000
 -0.002  -0.000  -0.000  -0.000  -0.010  -0.000  -0.000  -0.009
 -0.004  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.005   0.000  -0.158   0.001   0.000   0.161  -0.001   0.000   0.000   0.001   0.002   0.003
 -0.005   0.241   0.000   0.326  -0.016   0.000  -0.236   0.014   0.000   0.000  -0.002  -0.013  -0.012
  0.000   0.000   3.944   0.000   0.000  -1.886   0.000   0.000  -0.036   0.074   0.000   0.000   0.000
 -0.158   0.326   0.000   3.197  -0.403   0.000  -1.242   0.363   0.000   0.000   0.090  -0.041  -0.022
  0.001  -0.016   0.000  -0.403   2.968   0.000   0.363  -1.030   0.000   0.000  -0.024   0.021   0.044
  0.000   0.000  -1.886   0.000   0.000   1.841   0.000   0.000   0.032  -0.051   0.000   0.000   0.000
  0.161  -0.236   0.000  -1.242   0.363   0.000   1.296  -0.324   0.000   0.000  -0.062   0.036   0.020
 -0.001   0.014   0.000   0.363  -1.030   0.000  -0.324   1.100   0.000   0.000   0.021  -0.004  -0.038
  0.000   0.000  -0.036   0.000   0.000   0.032   0.000   0.000   0.009  -0.002   0.000   0.000   0.000
  0.000   0.000   0.074   0.000   0.000  -0.051   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.001  -0.002   0.000   0.090  -0.024   0.000  -0.062   0.021   0.000   0.000   0.008  -0.002   0.001
  0.002  -0.013   0.000  -0.041   0.021   0.000   0.036  -0.004   0.000   0.000  -0.002   0.003  -0.000
  0.003  -0.012   0.000  -0.022   0.044   0.000   0.020  -0.038   0.000   0.000   0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193157
  Edisp (eV):   -9.47445

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  112377.20330111765.21290************    -0.00000    -0.00000   235.82302
  Hartree121519.67340121286.49932************    -0.00000    -0.00000   213.80037
  E(xc)   -2502.28874 -2504.64991 -2500.36388    -0.00000    -0.00000     0.77657
  Local  ************************226958.88093     0.00000     0.00000  -447.49949
  n-local  -662.76188  -666.83958  -676.66908     0.00000    -0.00000    -2.54498
  augment   150.05099   161.08751   157.24867    -0.00000     0.00000     0.06251
  Kinetic 10164.53735 10318.38487 10215.65120    -0.00000    -0.00000    -0.52508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.49296   -11.46829    -8.33431    -0.00000     0.00000     0.15344
  -------------------------------------------------------------------------------------
  Total      12.52166     8.41209     6.83823     0.00000     0.00000     0.04637
  in kB       5.44495     3.65794     2.97355     0.00000     0.00000     0.02016
  external pressure =        4.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.984E+02 -.956E-12 0.636E+03   -.984E+02 -.628E-12 -.640E+03   -.387E-01 0.000E+00 0.389E+01   -.303E-01 -.274E-12 0.293E+00
   -.580E+02 0.935E-12 0.922E+02   0.592E+02 -.806E-12 -.953E+02   -.111E+01 0.000E+00 0.285E+01   -.254E-01 -.260E-12 0.382E+00
   0.650E+02 -.493E+02 0.173E+02   -.655E+02 0.491E+02 -.214E+02   0.329E+00 0.171E+00 0.369E+01   0.475E-02 -.667E-01 0.385E+00
   0.650E+02 0.493E+02 0.173E+02   -.655E+02 -.491E+02 -.214E+02   0.329E+00 -.171E+00 0.369E+01   0.475E-02 0.667E-01 0.385E+00
   -.648E+02 -.736E-12 0.898E+02   0.651E+02 -.201E-12 -.935E+02   -.254E+00 0.000E+00 0.351E+01   -.649E-02 -.968E-13 0.322E+00
   0.916E+02 0.120E-11 0.639E+03   -.915E+02 -.307E-11 -.644E+03   -.475E-01 0.000E+00 0.430E+01   -.730E-01 -.135E-11 0.386E+00
   -.521E+02 -.847E+02 0.675E+03   0.525E+02 0.841E+02 -.680E+03   -.305E+00 0.510E+00 0.395E+01   -.250E-01 0.145E+00 0.358E+00
   -.521E+02 0.847E+02 0.675E+03   0.525E+02 -.841E+02 -.680E+03   -.305E+00 -.510E+00 0.395E+01   -.250E-01 -.145E+00 0.358E+00
   0.564E-01 -.405E+01 0.771E+02   0.151E+00 0.316E+01 -.793E+02   -.160E+00 0.106E+01 0.202E+01   0.245E-02 -.144E-01 0.816E-01
   0.564E-01 0.405E+01 0.771E+02   0.151E+00 -.316E+01 -.793E+02   -.160E+00 -.106E+01 0.202E+01   0.245E-02 0.144E-01 0.816E-01
   -.103E+02 -.572E+01 -.297E+03   0.991E+01 0.563E+01 0.294E+03   0.300E+00 -.262E-02 0.323E+01   0.715E-02 -.485E-01 0.619E-01
   -.103E+02 0.572E+01 -.297E+03   0.991E+01 -.563E+01 0.294E+03   0.300E+00 0.262E-02 0.323E+01   0.715E-02 0.485E-01 0.619E-01
   0.111E+02 0.220E-12 -.311E+03   -.120E+02 -.203E-12 0.308E+03   0.102E+01 0.000E+00 0.199E+01   -.714E-02 0.454E-14 0.523E-01
   0.188E+02 -.166E-13 -.308E+03   -.191E+02 -.166E-12 0.306E+03   0.470E+00 0.000E+00 0.197E+01   -.412E-01 -.222E-12 0.899E-01
   -.427E+01 0.103E+02 -.298E+03   0.357E+01 -.938E+01 0.294E+03   0.567E+00 -.867E+00 0.316E+01   -.615E-02 -.231E-01 0.521E-01
   -.427E+01 -.103E+02 -.298E+03   0.357E+01 0.938E+01 0.294E+03   0.567E+00 0.867E+00 0.316E+01   -.615E-02 0.231E-01 0.521E-01
   -.538E+01 0.339E+01 -.460E+03   0.479E+01 -.395E+01 0.455E+03   0.447E+00 0.652E+00 0.537E+01   0.279E-02 -.386E-01 0.223E+00
   -.538E+01 -.339E+01 -.460E+03   0.479E+01 0.395E+01 0.455E+03   0.447E+00 -.652E+00 0.537E+01   0.279E-02 0.386E-01 0.223E+00
   0.180E+01 -.538E+01 -.448E+03   -.978E+00 0.621E+01 0.441E+03   -.662E+00 -.661E+00 0.677E+01   -.289E-01 -.109E+00 0.297E+00
   0.180E+01 0.538E+01 -.448E+03   -.978E+00 -.621E+01 0.441E+03   -.662E+00 0.661E+00 0.677E+01   -.289E-01 0.109E+00 0.297E+00
   0.679E+01 -.263E+01 0.792E+03   -.742E+01 0.172E+01 -.798E+03   0.622E+00 0.553E+00 0.567E+01   0.789E-02 0.623E-01 0.110E+00
   0.679E+01 0.263E+01 0.792E+03   -.742E+01 -.172E+01 -.798E+03   0.622E+00 -.553E+00 0.567E+01   0.789E-02 -.623E-01 0.110E+00
   -.104E+02 0.603E+01 0.790E+03   0.960E+01 -.610E+01 -.792E+03   0.693E+00 0.160E+00 0.164E+01   -.601E-02 0.255E-01 0.205E+00
   -.104E+02 -.603E+01 0.790E+03   0.960E+01 0.610E+01 -.792E+03   0.693E+00 -.160E+00 0.164E+01   -.601E-02 -.255E-01 0.205E+00
   0.704E+02 -.327E-12 0.129E+01   -.707E+02 -.348E-12 -.227E+01   0.280E+00 0.000E+00 0.355E+00   0.199E-01 -.527E-14 0.344E+00
   -.734E+02 -.322E-11 -.373E+03   0.738E+02 -.551E-12 0.372E+03   -.391E+00 0.000E+00 0.628E+00   0.165E-01 -.206E-12 0.319E+00
   -.292E+02 -.847E+02 -.161E+03   0.296E+02 0.850E+02 0.160E+03   -.328E+00 -.267E+00 0.892E+00   -.259E-02 -.367E-01 0.290E+00
   -.292E+02 0.847E+02 -.161E+03   0.296E+02 -.850E+02 0.160E+03   -.328E+00 0.267E+00 0.892E+00   -.259E-02 0.367E-01 0.290E+00
   -.372E+02 -.477E-12 0.462E+03   0.375E+02 -.525E-12 -.464E+03   -.314E+00 0.000E+00 0.165E+01   0.465E-01 -.658E-12 0.278E+00
   0.516E+02 -.234E-11 0.837E+03   -.519E+02 -.819E-12 -.838E+03   0.399E+00 0.000E+00 0.121E+01   -.407E-01 -.471E-12 0.155E+00
   0.153E+02 -.834E+02 0.623E+03   -.157E+02 0.834E+02 -.625E+03   0.436E+00 -.149E+00 0.163E+01   -.331E-02 0.851E-01 0.236E+00
   0.153E+02 0.834E+02 0.623E+03   -.157E+02 -.834E+02 -.625E+03   0.436E+00 0.149E+00 0.163E+01   -.331E-02 -.851E-01 0.236E+00
   -.761E+02 -.214E+03 -.670E+03   0.879E+02 0.250E+03 0.680E+03   -.118E+02 -.363E+02 -.104E+02   -.461E-01 -.111E+00 0.226E+00
   -.761E+02 0.214E+03 -.670E+03   0.879E+02 -.250E+03 0.680E+03   -.118E+02 0.363E+02 -.104E+02   -.461E-01 0.111E+00 0.226E+00
   -.870E+02 0.215E+03 -.668E+03   0.997E+02 -.251E+03 0.678E+03   -.128E+02 0.359E+02 -.103E+02   0.854E-02 -.821E-01 0.217E+00
   -.870E+02 -.215E+03 -.668E+03   0.997E+02 0.251E+03 0.678E+03   -.128E+02 -.359E+02 -.103E+02   0.854E-02 0.821E-01 0.217E+00
   0.226E+03 0.219E+01 -.619E+03   -.265E+03 0.306E+01 0.625E+03   0.396E+02 -.523E+01 -.659E+01   -.222E-02 -.133E-01 0.202E+00
   0.226E+03 -.219E+01 -.619E+03   -.265E+03 -.306E+01 0.625E+03   0.396E+02 0.523E+01 -.659E+01   -.222E-02 0.133E-01 0.202E+00
   -.905E+02 -.180E+03 -.651E+03   0.108E+03 0.211E+03 0.662E+03   -.175E+02 -.309E+02 -.108E+02   -.103E-01 -.325E-01 0.201E+00
   -.905E+02 0.180E+03 -.651E+03   0.108E+03 -.211E+03 0.662E+03   -.175E+02 0.309E+02 -.108E+02   -.103E-01 0.325E-01 0.201E+00
   -.860E+02 0.172E+03 -.662E+03   0.104E+03 -.202E+03 0.674E+03   -.181E+02 0.298E+02 -.120E+02   -.958E-01 -.821E-01 0.329E+00
   -.860E+02 -.172E+03 -.662E+03   0.104E+03 0.202E+03 0.674E+03   -.181E+02 -.298E+02 -.120E+02   -.958E-01 0.821E-01 0.329E+00
   0.211E+03 0.114E+01 -.611E+03   -.249E+03 -.667E+01 0.617E+03   0.379E+02 0.572E+01 -.638E+01   0.508E-02 -.158E+00 0.315E+00
   0.211E+03 -.114E+01 -.611E+03   -.249E+03 0.667E+01 0.617E+03   0.379E+02 -.572E+01 -.638E+01   0.508E-02 0.158E+00 0.315E+00
   -.228E+02 -.432E+02 0.926E+02   0.249E+02 0.475E+02 -.143E+03   -.205E+01 -.421E+01 0.504E+02   0.135E-01 -.284E-01 0.224E+00
   -.228E+02 0.432E+02 0.926E+02   0.249E+02 -.475E+02 -.143E+03   -.205E+01 0.421E+01 0.504E+02   0.135E-01 0.284E-01 0.224E+00
   -.213E+02 0.106E+02 0.130E+03   0.257E+02 -.117E+02 -.184E+03   -.438E+01 0.116E+01 0.533E+02   -.308E-02 -.759E-01 0.263E+00
   -.213E+02 -.106E+02 0.130E+03   0.257E+02 0.117E+02 -.184E+03   -.438E+01 -.116E+01 0.533E+02   -.308E-02 0.759E-01 0.263E+00
   0.639E+02 0.255E-12 -.674E+03   -.364E+02 -.198E-12 0.683E+03   -.277E+02 0.000E+00 -.869E+01   0.730E-01 -.434E-12 0.512E+00
   0.757E+00 0.614E+02 -.103E+01   0.225E+01 -.278E+02 0.532E+01   -.335E+01 -.339E+02 -.480E+01   0.101E-01 -.513E-01 0.247E+00
   0.757E+00 -.614E+02 -.103E+01   0.225E+01 0.278E+02 0.532E+01   -.335E+01 0.339E+02 -.480E+01   0.101E-01 0.513E-01 0.247E+00
   -.112E+03 -.333E+02 -.793E+03   0.130E+03 0.259E+02 0.820E+03   -.180E+02 0.744E+01 -.272E+02   0.129E-01 -.766E-01 0.181E+00
   -.112E+03 0.333E+02 -.793E+03   0.130E+03 -.259E+02 0.820E+03   -.180E+02 -.744E+01 -.272E+02   0.129E-01 0.766E-01 0.181E+00
   -.715E+02 0.220E+02 -.796E+03   0.710E+02 -.993E+01 0.828E+03   0.554E+00 -.118E+02 -.323E+02   -.914E-02 -.702E-01 0.189E+00
   -.715E+02 -.220E+02 -.796E+03   0.710E+02 0.993E+01 0.828E+03   0.554E+00 0.118E+02 -.323E+02   -.914E-02 0.702E-01 0.189E+00
   0.142E+02 0.275E+02 -.476E+01   -.298E+02 -.466E+01 -.201E+02   0.157E+02 -.229E+02 0.245E+02   0.141E-03 -.651E-01 0.251E+00
   0.142E+02 -.275E+02 -.476E+01   -.298E+02 0.466E+01 -.201E+02   0.157E+02 0.229E+02 0.245E+02   0.141E-03 0.651E-01 0.251E+00
   -.187E+02 0.271E-11 0.680E+03   -.727E+01 -.196E-11 -.719E+03   0.256E+02 0.000E+00 0.389E+02   -.385E-02 -.132E-12 0.174E+00
   0.107E+03 -.215E+03 0.991E+03   -.131E+03 0.250E+03 -.101E+04   0.248E+02 -.360E+02 0.218E+02   -.508E-01 0.157E+00 -.325E-02
   0.107E+03 0.215E+03 0.991E+03   -.131E+03 -.250E+03 -.101E+04   0.248E+02 0.360E+02 0.218E+02   -.508E-01 -.157E+00 -.325E-02
   0.133E+03 0.242E+03 0.951E+03   -.160E+03 -.281E+03 -.967E+03   0.270E+02 0.392E+02 0.162E+02   0.348E-01 0.248E-01 0.180E-01
   0.133E+03 -.242E+03 0.951E+03   -.160E+03 0.281E+03 -.967E+03   0.270E+02 -.392E+02 0.162E+02   0.348E-01 -.248E-01 0.180E-01
   -.238E+03 0.163E+02 0.970E+03   0.283E+03 -.228E+02 -.988E+03   -.453E+02 0.667E+01 0.185E+02   -.156E-01 0.818E-01 0.114E-01
   -.238E+03 -.163E+02 0.970E+03   0.283E+03 0.228E+02 -.988E+03   -.453E+02 -.667E+01 0.185E+02   -.156E-01 -.818E-01 0.114E-01
   0.130E+03 -.211E+03 0.985E+03   -.148E+03 0.253E+03 -.101E+04   0.188E+02 -.412E+02 0.222E+02   -.381E-01 0.671E-01 -.167E-01
   0.130E+03 0.211E+03 0.985E+03   -.148E+03 -.253E+03 -.101E+04   0.188E+02 0.412E+02 0.222E+02   -.381E-01 -.671E-01 -.167E-01
   0.986E+02 0.218E+03 0.995E+03   -.114E+03 -.258E+03 -.102E+04   0.157E+02 0.402E+02 0.233E+02   -.544E-01 -.561E-01 -.165E-01
   0.986E+02 -.218E+03 0.995E+03   -.114E+03 0.258E+03 -.102E+04   0.157E+02 -.402E+02 0.233E+02   -.544E-01 0.561E-01 -.165E-01
   -.250E+03 -.706E+00 0.930E+03   0.294E+03 0.574E+01 -.947E+03   -.436E+02 -.509E+01 0.167E+02   0.124E+00 0.285E-01 0.448E-01
   -.250E+03 0.706E+00 0.930E+03   0.294E+03 -.574E+01 -.947E+03   -.436E+02 0.509E+01 0.167E+02   0.124E+00 -.285E-01 0.448E-01
   0.891E+01 -.605E+02 0.309E+03   -.727E+01 0.697E+02 -.278E+03   -.148E+01 -.903E+01 -.315E+02   0.341E-02 0.551E-01 0.280E+00
   0.891E+01 0.605E+02 0.309E+03   -.727E+01 -.697E+02 -.278E+03   -.148E+01 0.903E+01 -.315E+02   0.341E-02 -.551E-01 0.280E+00
   0.615E+02 0.311E+02 0.287E+03   -.675E+02 -.325E+02 -.247E+03   0.593E+01 0.134E+01 -.400E+02   -.255E-01 0.299E-01 0.355E+00
   0.615E+02 -.311E+02 0.287E+03   -.675E+02 0.325E+02 -.247E+03   0.593E+01 -.134E+01 -.400E+02   -.255E-01 -.299E-01 0.355E+00
   0.139E+02 -.214E-11 -.923E+03   -.461E+02 -.878E-12 0.905E+03   0.323E+02 0.000E+00 0.187E+02   -.250E+00 -.119E-11 0.121E+00
   0.437E+02 0.673E-12 -.715E+03   -.169E+02 -.131E-11 0.710E+03   -.273E+02 0.000E+00 0.453E+01   -.148E-02 0.508E-12 0.222E+00
   -.588E+01 0.497E-13 -.926E+03   -.289E+02 -.154E-12 0.913E+03   0.347E+02 0.000E+00 0.142E+02   -.404E-01 -.163E-12 0.140E+00
   -.150E+02 0.415E+02 0.387E+03   -.341E+01 -.140E+02 -.391E+03   0.184E+02 -.273E+02 0.392E+01   -.208E-01 0.194E-01 0.220E+00
   -.150E+02 -.415E+02 0.387E+03   -.341E+01 0.140E+02 -.391E+03   0.184E+02 0.273E+02 0.392E+01   -.208E-01 -.194E-01 0.220E+00
   0.468E+02 0.119E+02 -.890E+03   -.471E+02 -.309E+02 0.862E+03   0.480E+00 0.189E+02 0.279E+02   0.265E-01 -.211E-01 0.107E+00
   0.468E+02 -.119E+02 -.890E+03   -.471E+02 0.309E+02 0.862E+03   0.480E+00 -.189E+02 0.279E+02   0.265E-01 0.211E-01 0.107E+00
   0.147E+02 -.846E+00 -.888E+03   -.552E+01 0.218E+02 0.864E+03   -.923E+01 -.205E+02 0.239E+02   0.182E+00 -.259E+00 0.182E+00
   0.147E+02 0.846E+00 -.888E+03   -.552E+01 -.218E+02 0.864E+03   -.923E+01 0.205E+02 0.239E+02   0.182E+00 0.259E+00 0.182E+00
   -.483E+02 0.338E+02 0.437E+03   0.547E+02 -.114E+02 -.417E+03   -.636E+01 -.223E+02 -.196E+02   0.539E-01 0.300E-01 0.252E+00
   -.483E+02 -.338E+02 0.437E+03   0.547E+02 0.114E+02 -.417E+03   -.636E+01 0.223E+02 -.196E+02   0.539E-01 -.300E-01 0.252E+00
   0.684E+02 -.282E-11 -.220E+03   -.506E+02 -.522E-12 0.236E+03   -.180E+02 0.000E+00 -.166E+02   0.489E-02 -.164E-12 0.261E+00
   0.242E+02 -.743E-13 -.152E+02   -.249E+02 -.366E-13 0.887E+01   0.622E+00 0.000E+00 0.607E+01   0.593E-02 -.324E-13 0.683E-01
   0.850E+02 0.418E-12 -.147E+03   -.925E+02 -.337E-13 0.151E+03   0.756E+01 0.000E+00 -.336E+01   0.348E-01 -.640E-13 0.631E-01
   0.324E+02 0.284E+02 0.670E+02   -.353E+02 -.297E+02 -.703E+02   0.314E+01 0.152E+01 0.355E+01   0.159E-03 -.985E-02 0.401E-01
   0.324E+02 -.284E+02 0.670E+02   -.353E+02 0.297E+02 -.703E+02   0.314E+01 -.152E+01 0.355E+01   0.159E-03 0.985E-02 0.401E-01
   -.197E+02 0.756E+02 -.465E+02   0.217E+02 -.823E+02 0.502E+02   -.188E+01 0.684E+01 -.364E+01   0.130E-02 -.802E-02 0.418E-01
   -.197E+02 -.756E+02 -.465E+02   0.217E+02 0.823E+02 0.502E+02   -.188E+01 -.684E+01 -.364E+01   0.130E-02 0.802E-02 0.418E-01
   -.421E+02 -.181E+02 -.476E+02   0.448E+02 0.185E+02 0.432E+02   -.285E+01 -.407E+00 0.449E+01   0.932E-03 -.937E-02 0.351E-01
   -.421E+02 0.181E+02 -.476E+02   0.448E+02 -.185E+02 0.432E+02   -.285E+01 0.407E+00 0.449E+01   0.932E-03 0.937E-02 0.351E-01
   0.261E+02 -.406E+02 -.981E+02   -.325E+02 0.443E+02 0.962E+02   0.626E+01 -.378E+01 0.197E+01   -.489E-03 -.740E-02 0.305E-01
   0.261E+02 0.406E+02 -.981E+02   -.325E+02 -.443E+02 0.962E+02   0.626E+01 0.378E+01 0.197E+01   -.489E-03 0.740E-02 0.305E-01
   -.669E+02 0.215E+02 -.595E+02   0.734E+02 -.225E+02 0.545E+02   -.648E+01 0.925E+00 0.489E+01   0.377E-02 -.120E-01 0.368E-01
   -.669E+02 -.215E+02 -.595E+02   0.734E+02 0.225E+02 0.545E+02   -.648E+01 -.925E+00 0.489E+01   0.377E-02 0.120E-01 0.368E-01
   0.238E+02 0.453E+02 -.794E+02   -.294E+02 -.496E+02 0.761E+02   0.544E+01 0.437E+01 0.329E+01   -.865E-02 -.118E-01 0.374E-01
   0.238E+02 -.453E+02 -.794E+02   -.294E+02 0.496E+02 0.761E+02   0.544E+01 -.437E+01 0.329E+01   -.865E-02 0.118E-01 0.374E-01
   -.229E+01 0.793E+02 0.892E+01   0.324E+01 -.870E+02 -.101E+02   -.980E+00 0.767E+01 0.105E+01   0.126E-02 -.973E-02 0.445E-01
   -.229E+01 -.793E+02 0.892E+01   0.324E+01 0.870E+02 -.101E+02   -.980E+00 -.767E+01 0.105E+01   0.126E-02 0.973E-02 0.445E-01
   -.234E+02 -.120E+02 -.871E+02   0.271E+02 0.138E+02 0.944E+02   -.373E+01 -.168E+01 -.732E+01   0.159E-02 -.128E-01 0.454E-01
   -.234E+02 0.120E+02 -.871E+02   0.271E+02 -.138E+02 0.944E+02   -.373E+01 0.168E+01 -.732E+01   0.159E-02 0.128E-01 0.454E-01
   0.250E+02 0.655E-13 0.722E+01   -.278E+02 -.187E-12 -.261E+00   0.312E+01 0.000E+00 -.723E+01   0.105E-02 -.190E-13 0.347E-01
   -.804E+02 -.446E-12 0.115E+03   0.887E+02 -.370E-12 -.116E+03   -.826E+01 0.000E+00 0.349E+00   0.690E-03 -.202E-13 0.262E-01
   -.105E+02 0.276E-12 -.232E+03   0.113E+02 -.943E-13 0.240E+03   -.849E+00 0.000E+00 -.822E+01   -.313E-01 -.180E-12 -.149E-01
   -.821E+02 0.832E-13 -.117E+03   0.896E+02 -.182E-12 0.114E+03   -.746E+01 0.000E+00 0.352E+01   -.175E-01 -.147E-12 0.228E-01
   0.209E+02 -.633E-13 -.577E+02   -.218E+02 -.156E-12 0.550E+02   0.909E+00 0.000E+00 0.276E+01   0.350E-03 0.341E-13 0.376E-01
   -.246E+02 -.577E-12 -.231E+03   0.263E+02 -.191E-13 0.239E+03   -.200E+01 0.000E+00 -.792E+01   -.534E-02 0.229E-13 0.247E-02
   0.792E+02 0.212E-13 -.172E+03   -.857E+02 -.222E-12 0.177E+03   0.667E+01 0.000E+00 -.463E+01   0.570E-02 0.105E-12 0.287E-01
   -.826E+02 -.558E-13 -.103E+03   0.900E+02 -.248E-13 0.984E+02   -.713E+01 0.000E+00 0.441E+01   -.108E-02 0.160E-13 0.225E-01
   -.596E+02 0.243E+02 -.329E+01   0.658E+02 -.261E+02 0.835E+01   -.610E+01 0.181E+01 -.500E+01   -.386E-02 0.428E-02 0.392E-01
   -.596E+02 -.243E+02 -.329E+01   0.658E+02 0.261E+02 0.835E+01   -.610E+01 -.181E+01 -.500E+01   -.386E-02 -.428E-02 0.392E-01
   0.528E+01 0.547E+02 0.138E+03   -.593E+01 -.601E+02 -.143E+03   0.673E+00 0.532E+01 0.486E+01   -.412E-02 -.257E-03 0.308E-01
   0.528E+01 -.547E+02 0.138E+03   -.593E+01 0.601E+02 -.143E+03   0.673E+00 -.532E+01 0.486E+01   -.412E-02 0.257E-03 0.308E-01
   0.625E+02 -.113E+02 -.207E+03   -.684E+02 0.122E+02 0.213E+03   0.581E+01 -.101E+01 -.580E+01   0.348E-02 -.570E-02 0.412E-02
   0.625E+02 0.113E+02 -.207E+03   -.684E+02 -.122E+02 0.213E+03   0.581E+01 0.101E+01 -.580E+01   0.348E-02 0.570E-02 0.412E-02
   -.464E+02 -.535E+02 -.169E+03   0.516E+02 0.589E+02 0.170E+03   -.509E+01 -.534E+01 -.992E+00   0.203E-02 -.158E-03 0.131E-01
   -.464E+02 0.535E+02 -.169E+03   0.516E+02 -.589E+02 0.170E+03   -.509E+01 0.534E+01 -.992E+00   0.203E-02 0.158E-03 0.131E-01
   0.729E+02 0.136E+02 -.187E+03   -.803E+02 -.145E+02 0.191E+03   0.730E+01 0.971E+00 -.356E+01   0.316E-01 -.258E-01 0.572E-02
   0.729E+02 -.136E+02 -.187E+03   -.803E+02 0.145E+02 0.191E+03   0.730E+01 -.971E+00 -.356E+01   0.316E-01 0.258E-01 0.572E-02
   -.421E+02 0.578E+02 -.179E+03   0.466E+02 -.634E+02 0.181E+03   -.452E+01 0.554E+01 -.226E+01   0.240E-01 -.338E-01 0.101E-01
   -.421E+02 -.578E+02 -.179E+03   0.466E+02 0.634E+02 0.181E+03   -.452E+01 -.554E+01 -.226E+01   0.240E-01 0.338E-01 0.101E-01
   -.782E+01 0.846E+02 0.776E+02   0.753E+01 -.925E+02 -.774E+02   0.350E+00 0.787E+01 -.311E+00   0.902E-02 -.134E-02 0.395E-01
   -.782E+01 -.846E+02 0.776E+02   0.753E+01 0.925E+02 -.774E+02   0.350E+00 -.787E+01 -.311E+00   0.902E-02 0.134E-02 0.395E-01
   0.700E+01 -.105E+02 0.155E+03   -.963E+01 0.120E+02 -.161E+03   0.251E+01 -.159E+01 0.647E+01   0.187E-01 0.666E-02 0.470E-01
   0.700E+01 0.105E+02 0.155E+03   -.963E+01 -.120E+02 -.161E+03   0.251E+01 0.159E+01 0.647E+01   0.187E-01 -.666E-02 0.470E-01
   -.151E+02 0.302E-12 0.434E+02   0.173E+02 -.706E-13 -.476E+02   -.228E+01 0.000E+00 0.448E+01   0.175E-02 -.612E-13 0.429E-01
   0.823E+02 0.368E-12 -.279E+02   -.901E+02 -.633E-13 0.271E+02   0.797E+01 0.000E+00 0.861E+00   0.252E-02 -.388E-13 0.416E-01
 -----------------------------------------------------------------------------------------------
   -.439E+02 0.251E-10 -.344E+03   0.597E-12 0.111E-12 -.241E-11   0.440E+02 0.000E+00 0.325E+03   -.873E-01 0.259E-11 0.186E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.34151      8.02780      2.74361        -0.143495      0.000000     -0.206915
      4.73935      8.02780      5.08327        -0.002127      0.000000      0.147270
      5.57640     12.97136      4.93269        -0.060997     -0.058088      0.003171
      5.57640      3.08424      4.93269        -0.060997      0.058088      0.003171
      0.06380      0.00000      5.01292         0.061341      0.000000      0.224484
      3.70636      0.00000      2.72726        -0.019524      0.000000     -0.044625
      2.80439      4.98714      2.80179        -0.022710      0.093326     -0.069773
      2.80439     11.06846      2.80179        -0.022710     -0.093326     -0.069773
      8.98429     11.96204      3.96933         0.033951      0.165271     -0.126136
      8.98429      4.09356      3.96933         0.033951     -0.165271     -0.126136
      1.24521     11.94921      8.78191        -0.057088     -0.181038     -0.419141
      1.24521      4.10639      8.78191        -0.057088      0.181038     -0.419141
      8.33115      0.00000      9.00846         0.064056      0.000000     -0.308708
      3.53401      8.02780      8.98034         0.040037      0.000000     -0.411482
      6.03143     12.14787      8.85450        -0.125675      0.056245     -0.568435
      6.03143      3.90773      8.85450        -0.125675     -0.056245     -0.568435
      8.46715     13.34261      7.21168        -0.158670      0.058434      0.258596
      8.46715      2.71299      7.21168        -0.158670     -0.058434      0.258596
      3.73150     10.74919      7.19701         0.120111      0.040549      0.007924
      3.73150      5.30641      7.19701         0.120111     -0.040549      0.007924
      9.52063      5.34456      1.11958        -0.007135     -0.302313     -0.134291
      9.52063     10.71104      1.11958        -0.007135      0.302313     -0.134291
      4.68967      2.74499      1.21286        -0.132973      0.130336     -0.395112
      4.68967     13.31061      1.21286        -0.132973     -0.130336     -0.395112
      1.49851      8.02780      5.29021         0.026585      0.000000     -0.292175
      7.64322      8.02780      6.63955        -0.015476      0.000000      0.216143
      2.78434     14.23923      5.82714         0.050995      0.033870     -0.085310
      2.78434      1.81637      5.82714         0.050995     -0.033870     -0.085310
      6.89537      0.00000      3.62168        -0.060650      0.000000      0.025972
      0.71515      0.00000      2.24965         0.015380      0.000000     -0.281682
      5.68962      6.18007      3.00176         0.059300     -0.099407     -0.042570
      5.68962      9.87553      3.00176         0.059300      0.099407     -0.042570
      4.43722     11.92475      7.79933        -0.039013      0.002336      0.211147
      4.43722      4.13085      7.79933        -0.039013     -0.002336      0.211147
      9.18701     12.15949      7.78702        -0.063348      0.032999      0.114103
      9.18701      3.89611      7.78702        -0.063348     -0.032999      0.114103
      7.05801     13.26073      7.67997         0.009408      0.024861     -0.075869
      7.05801      2.79487      7.67997         0.009408     -0.024861     -0.075869
      9.07035     14.59271      7.81862        -0.000018      0.022128      0.076660
      9.07035      1.46289      7.81862        -0.000018     -0.022128      0.076660
      4.32389      9.50891      7.83535        -0.015367     -0.227757      0.188749
      4.32389      6.54669      7.83535        -0.015367      0.227757      0.188749
      2.30214     10.83102      7.63001        -0.043048      0.010335      0.070165
      2.30214      5.22458      7.63001        -0.043048     -0.010335      0.070165
      8.54398     13.41020      5.77555         0.119714      0.061592     -0.291309
      8.54398      2.64540      5.77555         0.119714     -0.061592     -0.291309
      3.86345     10.71111      5.76687         0.031333     -0.005381     -0.181090
      3.86345      5.34449      5.76687         0.031333      0.005381     -0.181090
      1.71809      8.02780      8.14221        -0.053514      0.000000      0.436703
      7.50843     10.84430      4.96923        -0.294975     -0.354409     -0.233970
      7.50843      5.21130      4.96923        -0.294975      0.354409     -0.233970
      1.95260     13.79561      8.48947         0.149201     -0.049826      0.225652
      1.95260      2.25999      8.48947         0.149201      0.049826      0.225652
      6.82959     10.30013      8.59554         0.051750      0.203430      0.214984
      6.82959      5.75547      8.59554         0.051750     -0.203430      0.214984
      0.77107     11.03641      5.22330         0.077308     -0.103896     -0.041902
      0.77107      5.01919      5.22330         0.077308      0.103896     -0.041902
      2.87786      8.02780      2.33840        -0.430440      0.000000      0.191741
      3.90751      3.87315      0.65089         0.221801     -0.095256     -0.030853
      3.90751     12.18245      0.65089         0.221801      0.095256     -0.030853
      8.71113      4.18066      0.72381        -0.019139     -0.030259      0.096993
      8.71113     11.87494      0.72381        -0.019139      0.030259      0.096993
      1.31815      5.14176      0.68712        -0.281545      0.200147      0.119518
      1.31815     10.91384      0.68712        -0.281545     -0.200147      0.119518
      8.96185      6.58942      0.57777        -0.011318      0.050438      0.008088
      8.96185      9.46618      0.57777        -0.011318     -0.050438      0.008088
      4.20300      1.47984      0.61350         0.137003      0.125126     -0.082769
      4.20300     14.57576      0.61350         0.137003     -0.125126     -0.082769
      6.13253      2.93059      0.89377        -0.076002     -0.015399      0.123285
      6.13253     13.12501      0.89377        -0.076002      0.015399      0.123285
      9.49384      5.45962      2.67232         0.160831      0.198434     -0.326484
      9.49384     10.59598      2.67232         0.160831     -0.198434     -0.326484
      4.48004      2.69395      2.70136        -0.105123     -0.056708      0.287499
      4.48004     13.36165      2.70136        -0.105123      0.056708      0.287499
      5.38792      8.02780     10.06293        -0.159104      0.000000      0.362382
      6.47829      0.00000      8.35390        -0.451586      0.000000     -0.034775
      0.66682      0.00000      9.90062        -0.122159      0.000000      0.754084
      0.82215      2.68893      3.51823        -0.049117      0.177771     -0.029600
      0.82215     13.36667      3.51823        -0.049117     -0.177771     -0.029600
      5.39329     13.68253      9.98017         0.174971     -0.080803      0.297123
      5.39329      2.37307      9.98017         0.174971      0.080803      0.297123
      0.48922     10.38092      9.84548         0.152574      0.178347      0.236732
      0.48922      5.67468      9.84548         0.152574     -0.178347      0.236732
      7.54114      2.98000      3.11182         0.140641      0.093327     -0.049260
      7.54114     13.07560      3.11182         0.140641     -0.093327     -0.049260
      5.54495      0.00000      6.09668        -0.193587      0.000000     -0.262111
      1.60239      8.02780      7.12066        -0.027664      0.000000     -0.135604
      0.82713      8.02780      8.53573         0.081663      0.000000     -0.121808
      6.83530     10.49667      4.21726         0.197489      0.256000      0.294861
      6.83530      5.55893      4.21726         0.197489     -0.256000      0.294861
      7.73893      9.99675      5.41032         0.144754      0.150081      0.102378
      7.73893      6.05885      5.41032         0.144754     -0.150081      0.102378
      2.47737     13.87934      7.57573        -0.088751     -0.063170      0.130463
      2.47737      2.17626      7.57573        -0.088751      0.063170      0.130463
      1.12567     14.28324      8.22761        -0.093282     -0.047108      0.112851
      1.12567      1.77236      8.22761        -0.093282      0.047108      0.112851
      7.60490     10.19291      7.99975         0.040075     -0.031895     -0.027342
      7.60490      5.86269      7.99975         0.040075      0.031895     -0.027342
      6.12846      9.73982      8.16443        -0.109213      0.033404      0.021072
      6.12846      6.31578      8.16443        -0.109213     -0.033404      0.021072
      0.90394     10.06333      5.10895        -0.046192     -0.030517     -0.124103
      0.90394      5.99227      5.10895        -0.046192      0.030517     -0.124103
      1.20084     11.22048      6.07481         0.026691      0.127032      0.011817
      1.20084      4.83512      6.07481         0.026691     -0.127032      0.011817
      2.53601      8.02780      3.26007         0.314285      0.000000     -0.237347
      3.85419      8.02780      2.34752         0.075246      0.000000      0.107786
      5.51156      8.02780     11.03267        -0.154674      0.000000     -0.142881
      6.28154      8.02780      9.66462         0.046260      0.000000     -0.165471
      6.07875      0.00000      7.30787         0.125011      0.000000      0.071123
      0.92722      0.00000     10.84594        -0.294493      0.000000     -0.259954
      5.67808      0.00000      8.91227         0.217859      0.000000     -0.079727
      1.50366      0.00000      9.40079         0.177462      0.000000     -0.197437
      1.55836      2.45255      4.11876         0.084182      0.004398      0.094234
      1.55836     13.60305      4.11876         0.084182     -0.004398      0.094234
      0.74205      1.93106      2.86321        -0.005029     -0.037688      0.032605
      0.74205     14.12454      2.86321        -0.005029      0.037688      0.032605
      4.71765     13.80552     10.67325        -0.093950     -0.132843      0.053563
      4.71765      2.25008     10.67325        -0.093950      0.132843      0.053563
      6.06862     14.40215     10.13054         0.129292      0.082153      0.023638
      6.06862      1.65345     10.13054         0.129292     -0.082153      0.023638
      9.22454     10.25795     10.28159        -0.046279      0.076356      0.015411
      9.22454      5.79765     10.28159        -0.046279     -0.076356      0.015411
      1.07728      9.63874     10.15764         0.117938     -0.076207      0.013858
      1.07728      6.41686     10.15764         0.117938      0.076207      0.013858
      7.49618      1.99634      3.15285         0.071371      0.007907     -0.035587
      7.49618     14.05926      3.15285         0.071371     -0.007907     -0.035587
      7.17263      3.18881      2.19288        -0.084280     -0.082771     -0.028067
      7.17263     12.86679      2.19288        -0.084280      0.082771     -0.028067
      6.01308      0.00000      5.14729         0.023577      0.000000      0.399261
      4.56647      0.00000      5.98232         0.114842      0.000000      0.149417
 -----------------------------------------------------------------------------------
    total drift:                                0.008986      0.000000      0.042992


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -659.7595329457 eV

  energy  without entropy=     -659.6763447269  energy(sigma->0) =     -659.71793884
 
 d Force = 0.1452600E+00[ 0.109E+00, 0.181E+00]  d Energy = 0.1458092E+00-0.549E-03
 d Force = 0.8977316E+02[ 0.900E+02, 0.895E+02]  d Ewald  = 0.8977341E+02-0.250E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.145809  1 .order   -0.145260   -0.181220   -0.109299
  (g-gl).g = 0.959E+00      g.g   = 0.902E+00  gl.gl    = 0.786E+00
 g(Force)  = 0.902E+00   g(Stress)= 0.000E+00 ortho     = 0.443E-02
 gamma     =   1.22118
 trial     =   0.19976
 opt step  =   0.50334  (harmonic =   0.50334) maximal distance =0.04055630
 next E    =  -659.842036   (d E  =  -0.22831)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3480065E-01  (-0.7224426E+01)
 number of electron     559.9999903 magnetization 
 augmentation part       34.5717791 magnetization 

  free energy =  -0.650250353020E+03  energy without entropy=  -0.650164807462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9660194E+00  (-0.8212934E+00)
 number of electron     559.9999899 magnetization 
 augmentation part       34.2608265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1984
  0.1984

  free energy =  -0.651216372404E+03  energy without entropy=  -0.651216357062E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.5997486E+00  (-0.9095598E+00)
 number of electron     559.9999904 magnetization 
 augmentation part       34.3426697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3453
  0.5898  0.1008

  free energy =  -0.650616623804E+03  energy without entropy=  -0.650573983876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2805597E+00  (-0.1044676E+01)
 number of electron     559.9999904 magnetization 
 augmentation part       34.9410572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4173
  0.9912  0.1675  0.0930

  free energy =  -0.650897183505E+03  energy without entropy=  -0.650867270577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4925125E+00  (-0.4954095E-01)
 number of electron     559.9999902 magnetization 
 augmentation part       34.6164554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5706
  1.1172  0.8958  0.1721  0.0971

  free energy =  -0.650404670960E+03  energy without entropy=  -0.650326916279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1350477E-01  (-0.5821062E-01)
 number of electron     559.9999904 magnetization 
 augmentation part       34.4467702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5930
  1.3680  0.9530  0.3730  0.0974  0.1735

  free energy =  -0.650391166194E+03  energy without entropy=  -0.650310530528E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.6793296E-02  (-0.5092392E-02)
 number of electron     559.9999903 magnetization 
 augmentation part       34.4693756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  1.9310  0.9812  0.0974  0.1726  0.4152  0.4152

  free energy =  -0.650384372899E+03  energy without entropy=  -0.650302777831E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2605693E-03  (-0.2577588E-02)
 number of electron     559.9999903 magnetization 
 augmentation part       34.4715763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6789
  2.1210  0.8709  0.6087  0.6087  0.0974  0.1727  0.2731

  free energy =  -0.650384112329E+03  energy without entropy=  -0.650300091985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.3536141E-02  (-0.1671216E-02)
 number of electron     559.9999903 magnetization 
 augmentation part       34.5288760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7483
  2.2602  0.9700  0.9700  0.7391  0.4865  0.0974  0.1728  0.2900

  free energy =  -0.650380576189E+03  energy without entropy=  -0.650294791584E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1613334E-02  (-0.6369890E-03)
 number of electron     559.9999903 magnetization 
 augmentation part       34.4729844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.2133  1.2157  1.2157  0.7041  0.4892  0.4892  0.0974  0.1728  0.2836

  free energy =  -0.650382189522E+03  energy without entropy=  -0.650298521922E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1337609E-02  (-0.6126614E-03)
 number of electron     559.9999903 magnetization 
 augmentation part       34.5295741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.3569  1.3713  1.3713  0.8417  0.5517  0.5517  0.0974  0.1728  0.3633  0.2807

  free energy =  -0.650380851913E+03  energy without entropy=  -0.650295063592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.8317753E-04  (-0.8703992E-04)
 number of electron     559.9999903 magnetization 
 augmentation part       34.5295741 magnetization 

  free energy =  -0.650380768736E+03  energy without entropy=  -0.650295294682E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.6381       2 -38.8399       3 -38.5720       4 -38.5720       5 -38.9711
       6 -37.4056       7 -37.4789       8 -37.4789       9 -42.1296      10 -42.1296
      11 -45.3387      12 -45.3387      13 -45.0689      14 -45.1526      15 -45.4638
      16 -45.4638      17-100.3670      18-100.3670      19-100.1738      20-100.1738
      21 -96.5198      22 -96.5198      23 -96.4155      24 -96.4155      25 -97.6435
      26 -97.5848      27 -97.3957      28 -97.3957      29 -96.9441      30 -95.5731
      31 -95.9132      32 -95.9132      33 -79.9541      34 -79.9541      35 -80.1146
      36 -80.1146      37 -80.0713      38 -80.0713      39 -80.1689      40 -80.1689
      41 -80.0417      42 -80.0417      43 -80.0373      44 -80.0373      45 -79.5438
      46 -79.5438      47 -79.2096      48 -79.2096      49 -80.0927      50 -78.3511
      51 -78.3511      52 -80.1900      53 -80.1900      54 -81.2340      55 -81.2340
      56 -78.9905      57 -78.9905      58 -77.3110      59 -76.3945      60 -76.3945
      61 -76.4295      62 -76.4295      63 -76.4723      64 -76.4723      65 -76.4825
      66 -76.4825      67 -76.3743      68 -76.3743      69 -76.5171      70 -76.5171
      71 -76.5759      72 -76.5759      73 -76.2014      74 -76.2014      75 -81.6805
      76 -79.6616      77 -81.6469      78 -78.2359      79 -78.2359      80 -81.8522
      81 -81.8522      82 -81.7372      83 -81.7372      84 -77.7591      85 -77.7591
      86 -79.2591      87 -42.5194      88 -44.2027      89 -40.6470      90 -40.6470
      91 -42.3064      92 -42.3064      93 -42.4101      94 -42.4101      95 -43.7452
      96 -43.7452      97 -44.5098      98 -44.5098      99 -44.2717     100 -44.2717
     101 -42.4180     102 -42.4180     103 -42.9896     104 -42.9896     105 -41.5804
     106 -41.0919     107 -45.4878     108 -45.1889     109 -41.4806     110 -45.5627
     111 -44.1110     112 -45.1258     113 -42.0291     114 -42.0291     115 -41.1361
     116 -41.1361     117 -45.4706     118 -45.4706     119 -44.7992     120 -44.7992
     121 -45.3631     122 -45.3631     123 -44.6246     124 -44.6246     125 -41.4195
     126 -41.4195     127 -40.3432     128 -40.3432     129 -41.4839     130 -42.8477
 
 
 
 E-fermi :  -2.4233     XC(G=0):  -4.1803     alpha+bet : -3.1975

 Fermi energy:        -2.4233474481

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7085      2.00000
      2     -31.5841      2.00000
      3     -31.3167      2.00000
      4     -31.3167      2.00000
      5     -30.3706      2.00000
      6     -30.2209      2.00000
      7     -30.2208      2.00000
      8     -30.1569      2.00000
      9     -28.8379      2.00000
     10     -28.8319      2.00000
     11     -28.6785      2.00000
     12     -28.6731      2.00000
     13     -26.3336      2.00000
     14     -26.3266      2.00000
     15     -26.2893      2.00000
     16     -26.2854      2.00000
     17     -26.1829      2.00000
     18     -26.1772      2.00000
     19     -25.7913      2.00000
     20     -25.7820      2.00000
     21     -25.1438      2.00000
     22     -25.1415      2.00000
     23     -24.9580      2.00000
     24     -24.9577      2.00000
     25     -24.8807      2.00000
     26     -24.8732      2.00000
     27     -24.6847      2.00000
     28     -24.6597      2.00000
     29     -24.6534      2.00000
     30     -24.6373      2.00000
     31     -24.6346      2.00000
     32     -24.5583      2.00000
     33     -24.5573      2.00000
     34     -24.4931      2.00000
     35     -24.4778      2.00000
     36     -24.4495      2.00000
     37     -24.4167      2.00000
     38     -24.3168      2.00000
     39     -24.3100      2.00000
     40     -24.3093      2.00000
     41     -23.7248      2.00000
     42     -23.7216      2.00000
     43     -23.4609      2.00000
     44     -22.8769      2.00000
     45     -22.8746      2.00000
     46     -22.8417      2.00000
     47     -22.8384      2.00000
     48     -22.3614      2.00000
     49     -22.3575      2.00000
     50     -22.0225      2.00000
     51     -21.0786      2.00000
     52     -21.0439      2.00000
     53     -20.9325      2.00000
     54     -20.9322      2.00000
     55     -20.8303      2.00000
     56     -20.8241      2.00000
     57     -20.7648      2.00000
     58     -20.7563      2.00000
     59     -20.7505      2.00000
     60     -20.7422      2.00000
     61     -20.6271      2.00000
     62     -20.6238      2.00000
     63     -17.3503      2.00000
     64     -17.1165      2.00000
     65     -17.0532      2.00000
     66     -17.0141      2.00000
     67     -16.7054      2.00000
     68     -15.8190      2.00000
     69     -15.7117      2.00000
     70     -15.6420      2.00000
     71     -15.2678      2.00000
     72     -15.1857      2.00000
     73     -15.1452      2.00000
     74     -14.9889      2.00000
     75     -14.9884      2.00000
     76     -14.9412      2.00000
     77     -14.9073      2.00000
     78     -14.8812      2.00000
     79     -14.8780      2.00000
     80     -14.8378      2.00000
     81     -14.8216      2.00000
     82     -14.8167      2.00000
     83     -14.7466      2.00000
     84     -14.6500      2.00000
     85     -14.6188      2.00000
     86     -14.4369      2.00000
     87     -14.1807      2.00000
     88     -14.1738      2.00000
     89     -14.1250      2.00000
     90     -14.1071      2.00000
     91     -14.0227      2.00000
     92     -13.9930      2.00000
     93     -13.9090      2.00000
     94     -13.8806      2.00000
     95     -13.8585      2.00000
     96     -13.7706      2.00000
     97     -13.7618      2.00000
     98     -13.7523      2.00000
     99     -13.7490      2.00000
    100     -13.7189      2.00000
    101     -13.7181      2.00000
    102     -13.7018      2.00000
    103     -13.6650      2.00000
    104     -13.6529      2.00000
    105     -13.4031      2.00000
    106     -13.3547      2.00000
    107     -12.7213      2.00000
    108     -12.7014      2.00000
    109     -12.6220      2.00000
    110     -12.5794      2.00000
    111     -12.4339      2.00000
    112     -12.4280      2.00000
    113     -12.3785      2.00000
    114     -12.1739      2.00000
    115     -12.1700      2.00000
    116     -12.0222      2.00000
    117     -11.9278      2.00000
    118     -11.8889      2.00000
    119     -11.6595      2.00000
    120     -11.6206      2.00000
    121     -11.5525      2.00000
    122     -11.4798      2.00000
    123     -11.4454      2.00000
    124     -11.4350      2.00000
    125     -11.4267      2.00000
    126     -11.2828      2.00000
    127     -11.2701      2.00000
    128     -11.1256      2.00000
    129     -11.0964      2.00000
    130     -11.0372      2.00000
    131     -11.0237      2.00000
    132     -10.8806      2.00000
    133     -10.8698      2.00000
    134     -10.7493      2.00000
    135     -10.6521      2.00000
    136     -10.5860      2.00000
    137     -10.5766      2.00000
    138     -10.5519      2.00000
    139     -10.4493      2.00000
    140     -10.4418      2.00000
    141     -10.3511      2.00000
    142     -10.3260      2.00000
    143     -10.2346      2.00000
    144     -10.2071      2.00000
    145     -10.2039      2.00000
    146     -10.0631      2.00000
    147      -9.8535      2.00000
    148      -9.7886      2.00000
    149      -9.3640      2.00000
    150      -9.3429      2.00000
    151      -9.2385      2.00000
    152      -9.1749      2.00000
    153      -9.0918      2.00000
    154      -8.9933      2.00000
    155      -8.9408      2.00000
    156      -8.8402      2.00000
    157      -8.8377      2.00000
    158      -8.7851      2.00000
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    160      -8.6659      2.00000
    161      -8.6337      2.00000
    162      -8.6188      2.00000
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    165      -8.5316      2.00000
    166      -8.4772      2.00000
    167      -8.4211      2.00000
    168      -8.3844      2.00000
    169      -8.3680      2.00000
    170      -8.3374      2.00000
    171      -8.3330      2.00000
    172      -8.3137      2.00000
    173      -8.2613      2.00000
    174      -8.2322      2.00000
    175      -8.1889      2.00000
    176      -8.1824      2.00000
    177      -8.1714      2.00000
    178      -8.1239      2.00000
    179      -8.0557      2.00000
    180      -7.9917      2.00000
    181      -7.9727      2.00000
    182      -7.9541      2.00000
    183      -7.9250      2.00000
    184      -7.8319      2.00000
    185      -7.8276      2.00000
    186      -7.8044      2.00000
    187      -7.7716      2.00000
    188      -7.7408      2.00000
    189      -7.7036      2.00000
    190      -7.6818      2.00000
    191      -7.6281      2.00000
    192      -7.5521      2.00000
    193      -7.4996      2.00000
    194      -7.4825      2.00000
    195      -7.4574      2.00000
    196      -7.4420      2.00000
    197      -7.4052      2.00000
    198      -7.3485      2.00000
    199      -7.3303      2.00000
    200      -6.9605      2.00000
    201      -6.8794      2.00000
    202      -6.8473      2.00000
    203      -6.6578      2.00000
    204      -6.5571      2.00000
    205      -6.4491      2.00000
    206      -6.3786      2.00000
    207      -6.3710      2.00000
    208      -6.3637      2.00000
    209      -6.2982      2.00000
    210      -6.2770      2.00000
    211      -6.2002      2.00000
    212      -6.1583      2.00000
    213      -6.1533      2.00000
    214      -6.0836      2.00000
    215      -6.0406      2.00000
    216      -6.0107      2.00000
    217      -6.0098      2.00000
    218      -5.6080      2.00000
    219      -5.5676      2.00000
    220      -5.5420      2.00000
    221      -5.5090      2.00000
    222      -5.4450      2.00000
    223      -5.4259      2.00000
    224      -5.4245      2.00000
    225      -5.4184      2.00000
    226      -5.3644      2.00000
    227      -5.3254      2.00000
    228      -5.3233      2.00000
    229      -5.2958      2.00000
    230      -5.2935      2.00000
    231      -5.2304      2.00000
    232      -5.0952      2.00000
    233      -5.0224      2.00000
    234      -4.9997      2.00000
    235      -4.9575      2.00000
    236      -4.9430      2.00000
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    240      -4.7897      2.00000
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    245      -4.6249      2.00000
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    250      -4.4920      2.00000
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    255      -4.2937      2.00000
    256      -4.2599      2.00000
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    259      -4.2063      2.00000
    260      -3.9737      2.00000
    261      -3.8121      2.00000
    262      -3.6823      2.00000
    263      -3.5968      2.00000
    264      -3.5691      2.00000
    265      -3.5316      2.00000
    266      -3.3017      2.00000
    267      -3.2706      2.00000
    268      -3.1849      2.00000
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    270      -2.8092      2.00000
    271      -2.7588      2.00000
    272      -2.7456      2.00000
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    275      -2.5975      2.00000
    276      -2.5958      2.00000
    277      -2.5572      1.99985
    278      -2.5473      1.99954
    279      -2.4748      1.85420
    280      -2.4151      0.81562
    281      -2.4042      0.58906
    282      -2.3479      0.03294
    283      -1.8093      0.00000
    284      -1.0365      0.00000
    285      -0.8381      0.00000
    286      -0.8302      0.00000
    287      -0.5148      0.00000
    288      -0.3558      0.00000
    289      -0.2164      0.00000
    290      -0.2140      0.00000
    291      -0.0343      0.00000
    292       0.2108      0.00000
    293       0.3233      0.00000
    294       0.7097      0.00000
    295       0.8114      0.00000
    296       0.9414      0.00000
    297       0.9683      0.00000
    298       1.2030      0.00000
    299       1.3032      0.00000
    300       1.3882      0.00000
    301       1.6459      0.00000
    302       1.7118      0.00000
    303       1.8301      0.00000
    304       1.9036      0.00000
    305       1.9162      0.00000
    306       1.9603      0.00000
    307       2.0009      0.00000
    308       2.0739      0.00000
    309       2.2470      0.00000
    310       2.3428      0.00000
    311       2.4069      0.00000
    312       2.4638      0.00000
    313       2.5455      0.00000
    314       2.5872      0.00000
    315       2.6244      0.00000
    316       2.6452      0.00000
    317       2.6908      0.00000
    318       2.7682      0.00000
    319       2.7910      0.00000
    320       2.8717      0.00000
    321       2.8987      0.00000
    322       2.9486      0.00000
    323       2.9672      0.00000
    324       2.9959      0.00000
    325       3.0193      0.00000
    326       3.0973      0.00000
    327       3.1240      0.00000
    328       3.1432      0.00000
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    330       3.2093      0.00000
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    337       3.4624      0.00000
    338       3.4825      0.00000
    339       3.5830      0.00000
    340       3.6023      0.00000
    341       3.6117      0.00000
    342       3.6441      0.00000
    343       3.6945      0.00000
    344       3.7327      0.00000
    345       3.7932      0.00000
    346       3.8170      0.00000
    347       3.9016      0.00000
    348       3.9169      0.00000
    349       3.9343      0.00000
    350       3.9698      0.00000
    351       3.9982      0.00000
    352       4.0379      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7085      2.00000
      2     -31.5841      2.00000
      3     -31.3167      2.00000
      4     -31.3167      2.00000
      5     -30.3706      2.00000
      6     -30.2209      2.00000
      7     -30.2208      2.00000
      8     -30.1569      2.00000
      9     -28.8376      2.00000
     10     -28.8316      2.00000
     11     -28.6789      2.00000
     12     -28.6734      2.00000
     13     -26.3336      2.00000
     14     -26.3266      2.00000
     15     -26.2893      2.00000
     16     -26.2854      2.00000
     17     -26.1832      2.00000
     18     -26.1776      2.00000
     19     -25.7909      2.00000
     20     -25.7816      2.00000
     21     -25.1438      2.00000
     22     -25.1415      2.00000
     23     -24.9581      2.00000
     24     -24.9578      2.00000
     25     -24.8820      2.00000
     26     -24.8742      2.00000
     27     -24.6831      2.00000
     28     -24.6549      2.00000
     29     -24.6540      2.00000
     30     -24.6354      2.00000
     31     -24.6209      2.00000
     32     -24.5712      2.00000
     33     -24.5631      2.00000
     34     -24.4859      2.00000
     35     -24.4713      2.00000
     36     -24.4585      2.00000
     37     -24.4229      2.00000
     38     -24.3172      2.00000
     39     -24.3098      2.00000
     40     -24.3085      2.00000
     41     -23.7246      2.00000
     42     -23.7213      2.00000
     43     -23.4610      2.00000
     44     -22.8770      2.00000
     45     -22.8747      2.00000
     46     -22.8417      2.00000
     47     -22.8384      2.00000
     48     -22.3611      2.00000
     49     -22.3572      2.00000
     50     -22.0225      2.00000
     51     -21.0787      2.00000
     52     -21.0441      2.00000
     53     -20.9307      2.00000
     54     -20.9303      2.00000
     55     -20.8326      2.00000
     56     -20.8274      2.00000
     57     -20.7681      2.00000
     58     -20.7562      2.00000
     59     -20.7470      2.00000
     60     -20.7411      2.00000
     61     -20.6268      2.00000
     62     -20.6236      2.00000
     63     -17.3534      2.00000
     64     -17.1140      2.00000
     65     -17.0489      2.00000
     66     -17.0140      2.00000
     67     -16.7097      2.00000
     68     -15.8190      2.00000
     69     -15.7115      2.00000
     70     -15.6398      2.00000
     71     -15.2672      2.00000
     72     -15.1843      2.00000
     73     -15.1469      2.00000
     74     -14.9876      2.00000
     75     -14.9854      2.00000
     76     -14.9298      2.00000
     77     -14.9116      2.00000
     78     -14.8791      2.00000
     79     -14.8775      2.00000
     80     -14.8390      2.00000
     81     -14.8186      2.00000
     82     -14.8124      2.00000
     83     -14.7328      2.00000
     84     -14.6395      2.00000
     85     -14.6013      2.00000
     86     -14.4805      2.00000
     87     -14.1855      2.00000
     88     -14.1745      2.00000
     89     -14.1286      2.00000
     90     -14.1062      2.00000
     91     -14.0459      2.00000
     92     -14.0267      2.00000
     93     -13.9091      2.00000
     94     -13.8811      2.00000
     95     -13.8620      2.00000
     96     -13.7706      2.00000
     97     -13.7616      2.00000
     98     -13.7511      2.00000
     99     -13.7508      2.00000
    100     -13.7176      2.00000
    101     -13.7169      2.00000
    102     -13.7018      2.00000
    103     -13.6651      2.00000
    104     -13.6546      2.00000
    105     -13.3928      2.00000
    106     -13.3539      2.00000
    107     -12.7198      2.00000
    108     -12.6232      2.00000
    109     -12.6104      2.00000
    110     -12.5785      2.00000
    111     -12.4499      2.00000
    112     -12.4082      2.00000
    113     -12.3452      2.00000
    114     -12.2270      2.00000
    115     -12.1876      2.00000
    116     -12.0026      2.00000
    117     -11.9851      2.00000
    118     -11.8818      2.00000
    119     -11.6695      2.00000
    120     -11.6191      2.00000
    121     -11.5533      2.00000
    122     -11.4814      2.00000
    123     -11.4406      2.00000
    124     -11.4299      2.00000
    125     -11.4168      2.00000
    126     -11.2903      2.00000
    127     -11.2789      2.00000
    128     -11.1243      2.00000
    129     -11.1009      2.00000
    130     -11.0380      2.00000
    131     -11.0247      2.00000
    132     -10.8803      2.00000
    133     -10.8639      2.00000
    134     -10.7397      2.00000
    135     -10.6327      2.00000
    136     -10.5691      2.00000
    137     -10.5622      2.00000
    138     -10.5333      2.00000
    139     -10.4398      2.00000
    140     -10.4313      2.00000
    141     -10.3972      2.00000
    142     -10.3736      2.00000
    143     -10.2334      2.00000
    144     -10.2194      2.00000
    145     -10.2069      2.00000
    146     -10.0634      2.00000
    147      -9.8454      2.00000
    148      -9.7827      2.00000
    149      -9.3202      2.00000
    150      -9.2600      2.00000
    151      -9.2319      2.00000
    152      -9.1801      2.00000
    153      -9.1524      2.00000
    154      -9.1203      2.00000
    155      -8.8971      2.00000
    156      -8.8402      2.00000
    157      -8.8137      2.00000
    158      -8.7412      2.00000
    159      -8.7352      2.00000
    160      -8.6727      2.00000
    161      -8.6458      2.00000
    162      -8.6129      2.00000
    163      -8.5707      2.00000
    164      -8.5555      2.00000
    165      -8.5069      2.00000
    166      -8.4778      2.00000
    167      -8.4693      2.00000
    168      -8.3867      2.00000
    169      -8.3717      2.00000
    170      -8.3680      2.00000
    171      -8.3466      2.00000
    172      -8.3025      2.00000
    173      -8.2856      2.00000
    174      -8.2216      2.00000
    175      -8.2123      2.00000
    176      -8.2045      2.00000
    177      -8.1642      2.00000
    178      -8.1011      2.00000
    179      -8.0574      2.00000
    180      -8.0206      2.00000
    181      -7.9409      2.00000
    182      -7.9310      2.00000
    183      -7.9060      2.00000
    184      -7.8232      2.00000
    185      -7.8164      2.00000
    186      -7.8019      2.00000
    187      -7.7454      2.00000
    188      -7.7424      2.00000
    189      -7.7114      2.00000
    190      -7.6500      2.00000
    191      -7.6029      2.00000
    192      -7.5570      2.00000
    193      -7.5541      2.00000
    194      -7.5013      2.00000
    195      -7.4798      2.00000
    196      -7.4116      2.00000
    197      -7.4089      2.00000
    198      -7.3535      2.00000
    199      -7.3361      2.00000
    200      -6.9245      2.00000
    201      -6.9074      2.00000
    202      -6.8060      2.00000
    203      -6.6943      2.00000
    204      -6.5401      2.00000
    205      -6.4754      2.00000
    206      -6.3951      2.00000
    207      -6.3645      2.00000
    208      -6.3478      2.00000
    209      -6.3138      2.00000
    210      -6.2820      2.00000
    211      -6.2286      2.00000
    212      -6.1565      2.00000
    213      -6.1373      2.00000
    214      -6.0710      2.00000
    215      -6.0321      2.00000
    216      -5.9873      2.00000
    217      -5.9478      2.00000
    218      -5.6407      2.00000
    219      -5.5969      2.00000
    220      -5.5444      2.00000
    221      -5.5043      2.00000
    222      -5.4316      2.00000
    223      -5.4315      2.00000
    224      -5.4155      2.00000
    225      -5.4118      2.00000
    226      -5.3685      2.00000
    227      -5.3283      2.00000
    228      -5.3086      2.00000
    229      -5.2861      2.00000
    230      -5.2820      2.00000
    231      -5.2269      2.00000
    232      -5.1609      2.00000
    233      -5.0149      2.00000
    234      -4.9689      2.00000
    235      -4.9434      2.00000
    236      -4.9291      2.00000
    237      -4.9194      2.00000
    238      -4.8818      2.00000
    239      -4.8588      2.00000
    240      -4.7757      2.00000
    241      -4.7645      2.00000
    242      -4.7031      2.00000
    243      -4.6665      2.00000
    244      -4.6624      2.00000
    245      -4.6045      2.00000
    246      -4.5923      2.00000
    247      -4.5672      2.00000
    248      -4.5614      2.00000
    249      -4.5385      2.00000
    250      -4.4775      2.00000
    251      -4.4694      2.00000
    252      -4.4199      2.00000
    253      -4.3774      2.00000
    254      -4.3522      2.00000
    255      -4.3397      2.00000
    256      -4.2638      2.00000
    257      -4.2585      2.00000
    258      -4.2403      2.00000
    259      -4.2054      2.00000
    260      -3.9764      2.00000
    261      -3.8232      2.00000
    262      -3.6791      2.00000
    263      -3.6030      2.00000
    264      -3.5655      2.00000
    265      -3.5330      2.00000
    266      -3.3002      2.00000
    267      -3.2720      2.00000
    268      -3.2173      2.00000
    269      -2.8718      2.00000
    270      -2.8101      2.00000
    271      -2.7605      2.00000
    272      -2.7414      2.00000
    273      -2.6083      2.00000
    274      -2.5958      2.00000
    275      -2.5574      1.99985
    276      -2.5229      1.99511
    277      -2.4991      1.96790
    278      -2.4893      1.93777
    279      -2.4561      1.64595
    280      -2.4429      1.42062
    281      -2.4209      0.94544
    282      -2.4142      0.79615
    283      -1.6145      0.00000
    284      -1.5177      0.00000
    285      -1.4703      0.00000
    286      -1.3676      0.00000
    287      -0.2635      0.00000
    288      -0.2160      0.00000
    289       0.0922      0.00000
    290       0.2104      0.00000
    291       0.4232      0.00000
    292       0.5464      0.00000
    293       0.6257      0.00000
    294       0.6901      0.00000
    295       0.9826      0.00000
    296       1.0314      0.00000
    297       1.1324      0.00000
    298       1.1915      0.00000
    299       1.2062      0.00000
    300       1.2669      0.00000
    301       1.4908      0.00000
    302       1.6028      0.00000
    303       1.6105      0.00000
    304       1.8726      0.00000
    305       1.8962      0.00000
    306       1.9340      0.00000
    307       2.0606      0.00000
    308       2.1386      0.00000
    309       2.1693      0.00000
    310       2.1873      0.00000
    311       2.2684      0.00000
    312       2.3260      0.00000
    313       2.3533      0.00000
    314       2.4683      0.00000
    315       2.5198      0.00000
    316       2.5549      0.00000
    317       2.6482      0.00000
    318       2.6876      0.00000
    319       2.7587      0.00000
    320       2.7772      0.00000
    321       2.8617      0.00000
    322       2.9310      0.00000
    323       3.0306      0.00000
    324       3.0634      0.00000
    325       3.0795      0.00000
    326       3.1545      0.00000
    327       3.2054      0.00000
    328       3.2251      0.00000
    329       3.2316      0.00000
    330       3.2326      0.00000
    331       3.2620      0.00000
    332       3.2742      0.00000
    333       3.3180      0.00000
    334       3.3540      0.00000
    335       3.4182      0.00000
    336       3.4368      0.00000
    337       3.4695      0.00000
    338       3.4936      0.00000
    339       3.5605      0.00000
    340       3.5732      0.00000
    341       3.6238      0.00000
    342       3.6771      0.00000
    343       3.6990      0.00000
    344       3.7383      0.00000
    345       3.7518      0.00000
    346       3.7829      0.00000
    347       3.8169      0.00000
    348       3.8319      0.00000
    349       3.8519      0.00000
    350       3.8832      0.00000
    351       3.9682      0.00000
    352       3.9728      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.650  -0.351   0.000  -0.008  -0.001   0.000  -0.007  -0.001
 -0.351  -1.828   0.000  -0.010  -0.000   0.000  -0.010  -0.000
  0.000   0.000 -17.349   0.000  -0.000 -17.082   0.000  -0.000
 -0.008  -0.010   0.000 -17.357  -0.003   0.000 -17.090  -0.003
 -0.001  -0.000  -0.000  -0.003 -17.359  -0.000  -0.003 -17.091
  0.000   0.000 -17.082   0.000  -0.000 -16.811   0.000  -0.000
 -0.007  -0.010   0.000 -17.090  -0.003   0.000 -16.819  -0.003
 -0.001  -0.000  -0.000  -0.003 -17.091  -0.000  -0.003 -16.820
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.009   0.000  -0.000  -0.009   0.000  -0.000
 -0.002  -0.000  -0.000  -0.011   0.001  -0.000  -0.011   0.000
 -0.002  -0.000  -0.000  -0.000  -0.009  -0.000  -0.000  -0.009
 -0.004  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.005   0.000  -0.155   0.001   0.000   0.157  -0.001   0.000   0.000   0.001   0.002   0.003
 -0.005   0.242   0.000   0.322  -0.020   0.000  -0.234   0.017   0.000   0.000  -0.002  -0.013  -0.012
  0.000   0.000   3.971   0.000   0.000  -1.910   0.000   0.000  -0.038   0.072   0.000   0.000   0.000
 -0.155   0.322   0.000   3.185  -0.404   0.000  -1.233   0.365   0.000   0.000   0.090  -0.041  -0.022
  0.001  -0.020   0.000  -0.404   2.971   0.000   0.364  -1.032   0.000   0.000  -0.024   0.020   0.045
  0.000   0.000  -1.910   0.000   0.000   1.865   0.000   0.000   0.033  -0.050   0.000   0.000   0.000
  0.157  -0.234   0.000  -1.233   0.364   0.000   1.290  -0.326   0.000   0.000  -0.062   0.037   0.020
 -0.001   0.017   0.000   0.365  -1.032   0.000  -0.326   1.102   0.000   0.000   0.021  -0.003  -0.039
  0.000   0.000  -0.038   0.000   0.000   0.033   0.000   0.000   0.009  -0.002   0.000   0.000   0.000
  0.000   0.000   0.072   0.000   0.000  -0.050   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.001  -0.002   0.000   0.090  -0.024   0.000  -0.062   0.021   0.000   0.000   0.008  -0.002   0.001
  0.002  -0.013   0.000  -0.041   0.020   0.000   0.037  -0.003   0.000   0.000  -0.002   0.003  -0.000
  0.003  -0.012   0.000  -0.022   0.045   0.000   0.020  -0.039   0.000   0.000   0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193180
  Edisp (eV):   -9.45718

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  112205.99188111636.60450************     0.00000     0.00000   238.75941
  Hartree121344.98649121131.47065************    -0.00000    -0.00000   215.38176
  E(xc)   -2502.40281 -2504.75431 -2500.51015    -0.00000    -0.00000     0.77626
  Local  ************************226606.58296    -0.00000     0.00000  -452.35566
  n-local  -661.64096  -665.35192  -677.88473     0.00000    -0.00000    -2.43875
  augment   150.05044   160.95101   157.09170     0.00000    -0.00000     0.14390
  Kinetic 10163.97784 10315.60237 10217.67078    -0.00000     0.00000     0.63334
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.48115   -11.41469    -8.31352    -0.00000     0.00000     0.13672
  -------------------------------------------------------------------------------------
  Total      11.56649    10.54965     2.67613     0.00000     0.00000     1.03696
  in kB       5.02961     4.58744     1.16370     0.00000     0.00000     0.45092
  external pressure =        3.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.101E+03 -.353E-11 0.641E+03   -.101E+03 -.106E-13 -.645E+03   -.526E-01 0.000E+00 0.381E+01   -.295E-01 -.317E-12 0.324E-01
   -.593E+02 0.348E-11 0.930E+02   0.605E+02 -.157E-13 -.957E+02   -.107E+01 0.000E+00 0.284E+01   0.111E-01 0.341E-12 -.273E-01
   0.636E+02 -.491E+02 0.187E+02   -.641E+02 0.488E+02 -.225E+02   0.388E+00 0.160E+00 0.381E+01   -.392E-02 0.357E-01 -.988E-02
   0.636E+02 0.491E+02 0.187E+02   -.641E+02 -.488E+02 -.225E+02   0.388E+00 -.160E+00 0.381E+01   -.392E-02 -.357E-01 -.988E-02
   -.657E+02 -.110E-11 0.901E+02   0.660E+02 0.471E-13 -.935E+02   -.232E+00 0.000E+00 0.351E+01   -.762E-02 -.561E-12 0.180E-01
   0.924E+02 -.211E-11 0.642E+03   -.925E+02 -.151E-13 -.647E+03   -.606E-01 0.000E+00 0.429E+01   0.325E-01 -.899E-13 -.702E-01
   -.518E+02 -.844E+02 0.680E+03   0.522E+02 0.840E+02 -.684E+03   -.328E+00 0.539E+00 0.389E+01   0.533E-01 -.454E-01 -.309E-01
   -.518E+02 0.844E+02 0.680E+03   0.522E+02 -.840E+02 -.684E+03   -.328E+00 -.539E+00 0.389E+01   0.533E-01 0.454E-01 -.309E-01
   0.363E+00 -.450E+01 0.769E+02   -.123E+00 0.357E+01 -.791E+02   -.213E+00 0.119E+01 0.210E+01   -.256E-02 0.698E-02 0.251E-02
   0.363E+00 0.450E+01 0.769E+02   -.123E+00 -.357E+01 -.791E+02   -.213E+00 -.119E+01 0.210E+01   -.256E-02 -.698E-02 0.251E-02
   -.959E+01 -.576E+01 -.295E+03   0.926E+01 0.558E+01 0.292E+03   0.210E+00 0.147E-01 0.308E+01   -.252E-02 0.221E-01 -.887E-03
   -.959E+01 0.576E+01 -.295E+03   0.926E+01 -.558E+01 0.292E+03   0.210E+00 -.147E-01 0.308E+01   -.252E-02 -.221E-01 -.887E-03
   0.103E+02 -.177E-12 -.310E+03   -.113E+02 0.222E-14 0.308E+03   0.117E+01 0.000E+00 0.187E+01   -.119E-01 -.844E-13 0.159E-01
   0.183E+02 -.260E-12 -.307E+03   -.188E+02 -.663E-14 0.305E+03   0.583E+00 0.000E+00 0.175E+01   0.139E-01 0.147E-12 -.114E-01
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   0.687E+01 -.992E+01 0.154E+03   -.944E+01 0.113E+02 -.160E+03   0.253E+01 -.150E+01 0.632E+01   -.100E-01 -.642E-02 -.451E-02
   0.687E+01 0.992E+01 0.154E+03   -.944E+01 -.113E+02 -.160E+03   0.253E+01 0.150E+01 0.632E+01   -.100E-01 0.642E-02 -.451E-02
   -.154E+02 0.965E-13 0.426E+02   0.177E+02 0.411E-14 -.466E+02   -.230E+01 0.000E+00 0.441E+01   -.786E-03 -.111E-13 0.258E-02
   0.826E+02 0.510E-12 -.276E+02   -.906E+02 -.167E-14 0.269E+02   0.803E+01 0.000E+00 0.892E+00   0.307E-02 -.465E-13 0.330E-02
 -----------------------------------------------------------------------------------------------
   -.374E+02 0.386E-10 -.325E+03   -.469E-12 0.113E-12 0.170E-11   0.374E+02 0.000E+00 0.326E+03   0.264E-01 0.145E-11 -.413E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.33652      8.02780      2.71935        -0.159031      0.000000     -0.183412
      4.74105      8.02780      5.07718        -0.000611      0.000000      0.160864
      5.57217     12.96984      4.91387        -0.042472     -0.064563      0.054459
      5.57217      3.08576      4.91387        -0.042472      0.064563      0.054459
      0.06731      0.00000      5.00786         0.064475      0.000000      0.243016
      3.70715      0.00000      2.71099        -0.032424      0.000000      0.005943
      2.80436      4.99335      2.78438        -0.034898      0.090933     -0.036841
      2.80436     11.06225      2.78438        -0.034898     -0.090933     -0.036841
      8.98533     11.95680      3.96471         0.008868      0.278648     -0.055545
      8.98533      4.09880      3.96471         0.008868     -0.278648     -0.055545
      1.24549     11.94347      8.77337        -0.108317     -0.186091     -0.450832
      1.24549      4.11213      8.77337        -0.108317      0.186091     -0.450832
      8.32374      0.00000      9.01162         0.128031      0.000000     -0.375428
      3.52904      8.02780      8.97857         0.037191      0.000000     -0.394617
      6.02961     12.14908      8.84421        -0.130397      0.159944     -0.614192
      6.02961      3.90652      8.84421        -0.130397     -0.159944     -0.614192
      8.46405     13.34670      7.21019        -0.034190     -0.021301     -0.244208
      8.46405      2.70890      7.21019        -0.034190      0.021301     -0.244208
      3.73286     10.74620      7.19734        -0.021201     -0.002298     -0.653897
      3.73286      5.30940      7.19734        -0.021201      0.002298     -0.653897
      9.51613      5.35030      1.12152         0.112822     -0.293302      0.167793
      9.51613     10.70530      1.12152         0.112822      0.293302      0.167793
      4.69005      2.74567      1.21269        -0.200644      0.151551     -0.009168
      4.69005     13.30993      1.21269        -0.200644     -0.151551     -0.009168
      1.50320      8.02780      5.29515         0.009093      0.000000     -0.325804
      7.63886      8.02780      6.66401        -0.006305      0.000000      0.215062
      2.78540     14.23762      5.83841         0.054560      0.048692     -0.120776
      2.78540      1.81798      5.83841         0.054560     -0.048692     -0.120776
      6.89617      0.00000      3.62969        -0.080959      0.000000      0.043231
      0.71511      0.00000      2.24870         0.017115      0.000000     -0.292958
      5.68871      6.17507      3.00193         0.066309     -0.091460     -0.047685
      5.68871      9.88053      3.00193         0.066309      0.091460     -0.047685
      4.42340     11.92167      7.79949         0.164736      0.290405      0.357748
      4.42340      4.13393      7.79949         0.164736     -0.290405      0.357748
      9.17268     12.15673      7.78547        -0.001248     -0.016947      0.187756
      9.17268      3.89887      7.78547        -0.001248      0.016947      0.187756
      7.05385     13.28057      7.67161        -0.104739     -0.056461     -0.019317
      7.05385      2.77503      7.67161        -0.104739      0.056461     -0.019317
      9.07865     14.58644      7.81729         0.010711      0.242521      0.217931
      9.07865      1.46916      7.81729         0.010711     -0.242521      0.217931
      4.33425      9.51670      7.83444         0.019457     -0.513340      0.308362
      4.33425      6.53890      7.83444         0.019457      0.513340      0.308362
      2.30178     10.81509      7.62931        -0.046779      0.025765      0.031613
      2.30178      5.24051      7.62931        -0.046779     -0.025765      0.031613
      8.55358     13.41483      5.76785         0.042236      0.040117      0.090265
      8.55358      2.64077      5.76785         0.042236     -0.040117      0.090265
      3.87135     10.70870      5.75862        -0.052369      0.011265      0.316773
      3.87135      5.34690      5.75862        -0.052369     -0.011265      0.316773
      1.71479      8.02780      8.13820         0.136848      0.000000      0.369856
      7.51200     10.84564      4.97084        -0.301759     -0.306060     -0.197161
      7.51200      5.20996      4.97084        -0.301759      0.306060     -0.197161
      1.95593     13.78759      8.49396        -0.091050      0.070587      0.299027
      1.95593      2.26801      8.49396        -0.091050     -0.070587      0.299027
      6.82926     10.31242      8.59733         0.060864      0.024760      0.054175
      6.82926      5.74318      8.59733         0.060864     -0.024760      0.054175
      0.76923     11.03542      5.21984         0.077850     -0.024742     -0.003377
      0.76923      5.02018      5.21984         0.077850      0.024742     -0.003377
      2.86989      8.02780      2.34385         0.143695      0.000000     -0.312118
      3.91373      3.87696      0.64876         0.202892     -0.092631     -0.032598
      3.91373     12.17864      0.64876         0.202892      0.092631     -0.032598
      8.71957      4.19051      0.72944        -0.389594     -0.509252      0.044275
      8.71957     11.86509      0.72944        -0.389594      0.509252      0.044275
      1.30179      5.14840      0.67611         0.185678      0.162359      0.145529
      1.30179     10.90720      0.67611         0.185678     -0.162359      0.145529
      8.96200      6.57905      0.56094        -0.207225      0.473146      0.069650
      8.96200      9.47655      0.56094        -0.207225     -0.473146      0.069650
      4.20717      1.48214      0.61155         0.103619      0.068310     -0.138200
      4.20717     14.57346      0.61155         0.103619     -0.068310     -0.138200
      6.13404      2.93061      0.90475         0.012203      0.001540      0.080821
      6.13404     13.12499      0.90475         0.012203     -0.001540      0.080821
      9.49592      5.46374      2.68559         0.174810      0.357054     -0.781689
      9.49592     10.59186      2.68559         0.174810     -0.357054     -0.781689
      4.47176      2.69088      2.71036        -0.085105     -0.029844     -0.118399
      4.47176     13.36472      2.71036        -0.085105      0.029844     -0.118399
      5.37995      8.02780     10.07120         0.040995      0.000000     -0.250049
      6.47450      0.00000      8.35471        -0.150283      0.000000     -0.256233
      0.66170      0.00000      9.91798         0.088703      0.000000     -0.469418
      0.82015      2.69016      3.51938         0.093734      0.077732      0.014652
      0.82015     13.36544      3.51938         0.093734     -0.077732      0.014652
      5.41239     13.67048      9.99883         0.001797     -0.093525      0.410089
      5.41239      2.38512      9.99883         0.001797      0.093525      0.410089
      0.50231     10.39521      9.86393         0.078714      0.036549      0.342381
      0.50231      5.66039      9.86393         0.078714     -0.036549      0.342381
      7.54612      2.98226      3.10665         0.066801     -0.066171     -0.142715
      7.54612     13.07334      3.10665         0.066801      0.066171     -0.142715
      5.54208      0.00000      6.10409        -0.068556      0.000000     -0.249771
      1.59548      8.02780      7.11786        -0.001783      0.000000     -0.189594
      0.82804      8.02780      8.52947        -0.119795      0.000000      0.009110
      6.83456     10.50366      4.22521         0.195860      0.208231      0.270282
      6.83456      5.55194      4.22521         0.195860     -0.208231      0.270282
      7.74705     10.00099      5.41286         0.134321      0.123305      0.093967
      7.74705      6.05461      5.41286         0.134321     -0.123305      0.093967
      2.47509     13.88143      7.58247        -0.024611     -0.075428      0.037926
      2.47509      2.17417      7.58247        -0.024611      0.075428      0.037926
      1.12404     14.28138      8.23878         0.059302     -0.158803      0.146167
      1.12404      1.77422      8.23878         0.059302      0.158803      0.146167
      7.60726     10.18935      8.00224        -0.071179      0.002513      0.059731
      7.60726      5.86625      8.00224        -0.071179     -0.002513      0.059731
      6.12666      9.74088      8.17232        -0.004268      0.146236      0.085685
      6.12666      6.31472      8.17232        -0.004268     -0.146236      0.085685
      0.90153     10.06419      5.10343        -0.017286     -0.084354     -0.108188
      0.90153      5.99141      5.10343        -0.017286      0.084354     -0.108188
      1.20051     11.22438      6.06980         0.022399      0.093259     -0.019264
      1.20051      4.83122      6.06980         0.022399     -0.093259     -0.019264
      2.54307      8.02780      3.25855         0.110224      0.000000      0.271577
      3.85410      8.02780      2.34401        -0.284863      0.000000      0.094193
      5.50392      8.02780     11.03207        -0.074318      0.000000      0.267757
      6.27550      8.02780      9.66018        -0.216629      0.000000      0.006905
      6.06689      0.00000      7.29517         0.134162      0.000000      0.095528
      0.91546      0.00000     10.84699        -0.024376      0.000000      0.545114
      5.68097      0.00000      8.90898        -0.088971      0.000000      0.138571
      1.50449      0.00000      9.40201        -0.322190      0.000000      0.177554
      1.55997      2.45198      4.11939        -0.013806      0.061822      0.029571
      1.55997     13.60362      4.11939        -0.013806     -0.061822      0.029571
      0.74461      1.92952      2.86563        -0.026948     -0.000307      0.040243
      0.74461     14.12608      2.86563        -0.026948      0.000307      0.040243
      4.71469     13.79860     10.67569         0.079650     -0.140653     -0.100808
      4.71469      2.25700     10.67569         0.079650      0.140653     -0.100808
      6.07008     14.40835     10.13562         0.124600      0.077595      0.035374
      6.07008      1.64725     10.13562         0.124600     -0.077595      0.035374
      9.22629     10.26345     10.28181         0.087630      0.091806     -0.052430
      9.22629      5.79215     10.28181         0.087630     -0.091806     -0.052430
      1.08045      9.63154     10.15930         0.053470      0.030267     -0.026070
      1.08045      6.42406     10.15930         0.053470     -0.030267     -0.026070
      7.49768      1.99540      3.14773         0.101150      0.155467     -0.008457
      7.49768     14.06020      3.14773         0.101150     -0.155467     -0.008457
      7.16476      3.18409      2.18677        -0.038027     -0.072189      0.065877
      7.16476     12.87151      2.18677        -0.038027      0.072189      0.065877
      6.02090      0.00000      5.15806         0.005083      0.000000      0.368997
      4.56584      0.00000      5.98770         0.017624      0.000000      0.133516
 -----------------------------------------------------------------------------------
    total drift:                                0.002599      0.000000      0.033547


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -659.8379460153 eV

  energy  without entropy=     -659.7524719613  energy(sigma->0) =     -659.79520899
 
 d Force = 0.7842164E-01[-0.926E-02, 0.166E+00]  d Energy = 0.7841307E-01 0.857E-05
 d Force = 0.1374313E+03[ 0.138E+03, 0.137E+03]  d Ewald  = 0.1374325E+03-0.117E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.9041720E-01  (-0.2745320E+01)
 number of electron     559.9999875 magnetization 
 augmentation part       34.5291646 magnetization 

  free energy =  -0.650471269114E+03  energy without entropy=  -0.650386620567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5173350E+00  (-0.5294163E+00)
 number of electron     559.9999879 magnetization 
 augmentation part       34.2885288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1224
  0.1224

  free energy =  -0.650988604105E+03  energy without entropy=  -0.650958546863E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.4345657E+00  (-0.3918774E+00)
 number of electron     559.9999878 magnetization 
 augmentation part       34.7475479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2500
  0.4105  0.0895

  free energy =  -0.650554038451E+03  energy without entropy=  -0.650484346043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.9574693E-01  (-0.2602379E+00)
 number of electron     559.9999871 magnetization 
 augmentation part       34.2702930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3426
  0.8561  0.0858  0.0858

  free energy =  -0.650649785380E+03  energy without entropy=  -0.650604356090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1319299E+00  (-0.9759602E-01)
 number of electron     559.9999877 magnetization 
 augmentation part       34.5227856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4794
  0.9800  0.7702  0.0836  0.0836

  free energy =  -0.650517855500E+03  energy without entropy=  -0.650432526120E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3059247E-02  (-0.1222524E-01)
 number of electron     559.9999876 magnetization 
 augmentation part       34.4925575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5324
  1.2251  0.8734  0.3962  0.0835  0.0835

  free energy =  -0.650520914747E+03  energy without entropy=  -0.650437122111E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.3361368E-02  (-0.6349742E-02)
 number of electron     559.9999876 magnetization 
 augmentation part       34.5058514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6581
  1.8602  0.9976  0.6470  0.0835  0.0835  0.2767

  free energy =  -0.650517553379E+03  energy without entropy=  -0.650432185203E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.7884346E-03  (-0.1308031E-02)
 number of electron     559.9999876 magnetization 
 augmentation part       34.5412054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7032
  2.2008  0.9745  0.6543  0.6543  0.0835  0.0835  0.2713

  free energy =  -0.650516764944E+03  energy without entropy=  -0.650430250880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.5043791E-03  (-0.2124020E-03)
 number of electron     559.9999876 magnetization 
 augmentation part       34.5412054 magnetization 

  free energy =  -0.650516260565E+03  energy without entropy=  -0.650429763352E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.6361       2 -38.8728       3 -38.5802       4 -38.5802       5 -38.9813
       6 -37.3844       7 -37.4872       8 -37.4872       9 -42.1703      10 -42.1703
      11 -45.3281      12 -45.3281      13 -45.0620      14 -45.1355      15 -45.4450
      16 -45.4450      17-100.3882      18-100.3882      19-100.2156      20-100.2156
      21 -96.5232      22 -96.5232      23 -96.4048      24 -96.4048      25 -97.6883
      26 -97.6117      27 -97.4086      28 -97.4086      29 -96.9352      30 -95.5789
      31 -95.9065      32 -95.9065      33 -79.9589      34 -79.9589      35 -80.1233
      36 -80.1233      37 -80.0976      38 -80.0976      39 -80.1631      40 -80.1631
      41 -80.0289      42 -80.0289      43 -80.0537      44 -80.0537      45 -79.5834
      46 -79.5834      47 -79.3413      48 -79.3413      49 -80.0971      50 -78.4249
      51 -78.4249      52 -80.1877      53 -80.1877      54 -81.2302      55 -81.2302
      56 -79.0310      57 -79.0310      58 -77.3388      59 -76.3889      60 -76.3889
      61 -76.4225      62 -76.4225      63 -76.4741      64 -76.4741      65 -76.4593
      66 -76.4593      67 -76.3448      68 -76.3448      69 -76.5093      70 -76.5093
      71 -76.6358      72 -76.6358      73 -76.1728      74 -76.1728      75 -81.6662
      76 -79.6391      77 -81.6313      78 -78.2538      79 -78.2538      80 -81.8291
      81 -81.8291      82 -81.7208      83 -81.7208      84 -77.7562      85 -77.7562
      86 -79.3105      87 -42.4710      88 -44.2301      89 -40.7968      90 -40.7968
      91 -42.3922      92 -42.3922      93 -42.4068      94 -42.4068      95 -43.7342
      96 -43.7342      97 -44.5022      98 -44.5022      99 -44.2416     100 -44.2416
     101 -42.4580     102 -42.4580     103 -43.0314     104 -43.0314     105 -41.6063
     106 -41.1214     107 -45.4630     108 -45.1827     109 -41.4701     110 -45.5260
     111 -44.1271     112 -45.1254     113 -42.0355     114 -42.0355     115 -41.1358
     116 -41.1358     117 -45.4772     118 -45.4772     119 -44.7548     120 -44.7548
     121 -45.3522     122 -45.3522     123 -44.5838     124 -44.5838     125 -41.4285
     126 -41.4285     127 -40.3175     128 -40.3175     129 -41.5554     130 -42.9167
 
 
 
 E-fermi :  -2.4113     XC(G=0):  -4.2147     alpha+bet : -3.1975

 Fermi energy:        -2.4113301913

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7184      2.00000
      2     -31.6168      2.00000
      3     -31.3260      2.00000
      4     -31.3260      2.00000
      5     -30.3699      2.00000
      6     -30.2297      2.00000
      7     -30.2296      2.00000
      8     -30.1365      2.00000
      9     -28.8336      2.00000
     10     -28.8276      2.00000
     11     -28.6817      2.00000
     12     -28.6764      2.00000
     13     -26.3032      2.00000
     14     -26.2964      2.00000
     15     -26.2645      2.00000
     16     -26.2639      2.00000
     17     -26.1568      2.00000
     18     -26.1511      2.00000
     19     -25.7801      2.00000
     20     -25.7707      2.00000
     21     -25.1601      2.00000
     22     -25.1581      2.00000
     23     -24.9470      2.00000
     24     -24.9466      2.00000
     25     -24.8759      2.00000
     26     -24.8691      2.00000
     27     -24.6826      2.00000
     28     -24.6775      2.00000
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    260      -3.9768      2.00000
    261      -3.8191      2.00000
    262      -3.6828      2.00000
    263      -3.6051      2.00000
    264      -3.5731      2.00000
    265      -3.5374      2.00000
    266      -3.3032      2.00000
    267      -3.2765      2.00000
    268      -3.2205      2.00000
    269      -2.8734      2.00000
    270      -2.8096      2.00000
    271      -2.7696      2.00000
    272      -2.7490      2.00000
    273      -2.5987      2.00000
    274      -2.5883      2.00000
    275      -2.5478      1.99989
    276      -2.5147      1.99653
    277      -2.4902      1.97440
    278      -2.4777      1.93962
    279      -2.4418      1.61137
    280      -2.4277      1.35583
    281      -2.4098      0.96601
    282      -2.4015      0.77997
    283      -1.5948      0.00000
    284      -1.4967      0.00000
    285      -1.4256      0.00000
    286      -1.3253      0.00000
    287      -0.2222      0.00000
    288      -0.1732      0.00000
    289       0.1238      0.00000
    290       0.2445      0.00000
    291       0.4344      0.00000
    292       0.5590      0.00000
    293       0.6269      0.00000
    294       0.6974      0.00000
    295       0.9935      0.00000
    296       1.0768      0.00000
    297       1.1390      0.00000
    298       1.1945      0.00000
    299       1.2231      0.00000
    300       1.2693      0.00000
    301       1.5049      0.00000
    302       1.5941      0.00000
    303       1.6220      0.00000
    304       1.8697      0.00000
    305       1.8791      0.00000
    306       1.9526      0.00000
    307       2.0719      0.00000
    308       2.1455      0.00000
    309       2.1687      0.00000
    310       2.1726      0.00000
    311       2.2768      0.00000
    312       2.3083      0.00000
    313       2.3232      0.00000
    314       2.4448      0.00000
    315       2.5102      0.00000
    316       2.5142      0.00000
    317       2.6326      0.00000
    318       2.6676      0.00000
    319       2.7268      0.00000
    320       2.7428      0.00000
    321       2.8303      0.00000
    322       2.9003      0.00000
    323       3.0072      0.00000
    324       3.0275      0.00000
    325       3.0543      0.00000
    326       3.1043      0.00000
    327       3.1553      0.00000
    328       3.1784      0.00000
    329       3.1882      0.00000
    330       3.2102      0.00000
    331       3.2297      0.00000
    332       3.2534      0.00000
    333       3.2766      0.00000
    334       3.3205      0.00000
    335       3.3709      0.00000
    336       3.4012      0.00000
    337       3.4328      0.00000
    338       3.4573      0.00000
    339       3.5155      0.00000
    340       3.5190      0.00000
    341       3.5989      0.00000
    342       3.6407      0.00000
    343       3.6729      0.00000
    344       3.6977      0.00000
    345       3.7234      0.00000
    346       3.7410      0.00000
    347       3.7987      0.00000
    348       3.8040      0.00000
    349       3.8116      0.00000
    350       3.8809      0.00000
    351       3.9333      0.00000
    352       3.9439      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.652  -0.350  -0.000  -0.008  -0.001  -0.000  -0.008  -0.001
 -0.350  -1.828  -0.000  -0.010  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000 -17.349  -0.000   0.000 -17.081  -0.000   0.000
 -0.008  -0.010  -0.000 -17.357  -0.003  -0.000 -17.089  -0.003
 -0.001  -0.000   0.000  -0.003 -17.358   0.000  -0.003 -17.090
 -0.000  -0.000 -17.081  -0.000   0.000 -16.811  -0.000   0.000
 -0.008  -0.010  -0.000 -17.089  -0.003  -0.000 -16.818  -0.003
 -0.001  -0.000   0.000  -0.003 -17.090   0.000  -0.003 -16.820
  0.000   0.000  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.000  -0.000  -0.009  -0.000  -0.000  -0.009  -0.000  -0.000
 -0.002  -0.000   0.000  -0.012   0.001   0.000  -0.011   0.001
 -0.002  -0.000  -0.000  -0.000  -0.010  -0.000  -0.000  -0.009
 -0.004  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.005   0.000  -0.155   0.001   0.000   0.158  -0.001   0.000   0.000   0.001   0.002   0.003
 -0.005   0.245   0.000   0.331  -0.023   0.000  -0.242   0.020   0.000   0.000  -0.002  -0.013  -0.013
  0.000   0.000   3.984   0.000   0.000  -1.925   0.000   0.000  -0.038   0.074   0.000   0.000   0.000
 -0.155   0.331   0.000   3.210  -0.420   0.000  -1.258   0.378   0.000   0.000   0.092  -0.042  -0.022
  0.001  -0.023   0.000  -0.420   2.975   0.000   0.378  -1.036   0.000   0.000  -0.024   0.020   0.045
  0.000   0.000  -1.925   0.000   0.000   1.881   0.000   0.000   0.034  -0.052   0.000   0.000   0.000
  0.158  -0.242   0.000  -1.258   0.378   0.000   1.315  -0.338   0.000   0.000  -0.064   0.038   0.020
 -0.001   0.020   0.000   0.378  -1.036   0.000  -0.338   1.107   0.000   0.000   0.021  -0.003  -0.039
  0.000   0.000  -0.038   0.000   0.000   0.034   0.000   0.000   0.009  -0.002   0.000   0.000   0.000
  0.000   0.000   0.074   0.000   0.000  -0.052   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.001  -0.002   0.000   0.092  -0.024   0.000  -0.064   0.021   0.000   0.000   0.008  -0.002   0.001
  0.002  -0.013   0.000  -0.042   0.020   0.000   0.038  -0.003   0.000   0.000  -0.002   0.004  -0.000
  0.003  -0.013   0.000  -0.022   0.045   0.000   0.020  -0.039   0.000   0.000   0.001  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193205
  Edisp (eV):   -9.45106

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  112067.26408111511.23712************    -0.00000     0.00000   239.98891
  Hartree121198.79588121001.87216************    -0.00000    -0.00000   218.96164
  E(xc)   -2502.45415 -2504.77932 -2500.53267     0.00000    -0.00000     0.77076
  Local  ************************226313.50439     0.00000    -0.00000  -457.74740
  n-local  -661.86360  -666.08424  -677.44355     0.00000     0.00000    -2.58252
  augment   150.00112   160.90487   157.19156     0.00000    -0.00000     0.12829
  Kinetic 10164.00253 10315.59081 10217.59558    -0.00000    -0.00000     1.17929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.46081   -11.36251    -8.30081    -0.00000     0.00000     0.12495
  -------------------------------------------------------------------------------------
  Total      12.00736     9.85511     2.96631     0.00000     0.00000     0.82391
  in kB       5.22131     4.28542     1.28988     0.00000     0.00000     0.35827
  external pressure =        3.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.103E+03 -.465E-11 0.643E+03   -.103E+03 -.391E-13 -.647E+03   -.463E-01 0.000E+00 0.387E+01   -.550E-02 0.249E-11 0.502E-01
   -.601E+02 -.232E-11 0.930E+02   0.613E+02 -.170E-13 -.959E+02   -.109E+01 0.000E+00 0.286E+01   -.129E-01 0.625E-12 0.380E-01
   0.624E+02 -.487E+02 0.193E+02   -.629E+02 0.486E+02 -.232E+02   0.432E+00 0.103E+00 0.391E+01   -.729E-02 -.234E-01 0.279E-01
   0.624E+02 0.487E+02 0.193E+02   -.629E+02 -.486E+02 -.232E+02   0.432E+00 -.103E+00 0.391E+01   -.729E-02 0.234E-01 0.279E-01
   -.664E+02 0.224E-11 0.900E+02   0.666E+02 -.621E-18 -.933E+02   -.221E+00 0.000E+00 0.349E+01   0.919E-02 -.103E-11 0.152E-01
   0.931E+02 -.184E-12 0.644E+03   -.930E+02 -.178E-14 -.648E+03   -.871E-01 0.000E+00 0.431E+01   0.377E-02 -.834E-12 -.555E-01
   -.519E+02 -.842E+02 0.681E+03   0.523E+02 0.837E+02 -.685E+03   -.357E+00 0.548E+00 0.393E+01   0.671E-02 0.182E-01 0.629E-01
   -.519E+02 0.842E+02 0.681E+03   0.523E+02 -.837E+02 -.685E+03   -.357E+00 -.548E+00 0.393E+01   0.671E-02 -.182E-01 0.629E-01
   0.450E+00 -.414E+01 0.768E+02   -.206E+00 0.330E+01 -.790E+02   -.221E+00 0.110E+01 0.207E+01   0.206E-02 -.461E-02 0.118E-01
   0.450E+00 0.414E+01 0.768E+02   -.206E+00 -.330E+01 -.790E+02   -.221E+00 -.110E+01 0.207E+01   0.206E-02 0.461E-02 0.118E-01
   -.917E+01 -.559E+01 -.293E+03   0.887E+01 0.545E+01 0.290E+03   0.169E+00 0.345E-01 0.304E+01   0.273E-02 -.804E-02 -.535E-02
   -.917E+01 0.559E+01 -.293E+03   0.887E+01 -.545E+01 0.290E+03   0.169E+00 -.345E-01 0.304E+01   0.273E-02 0.804E-02 -.535E-02
   0.103E+02 0.214E-12 -.309E+03   -.113E+02 -.139E-14 0.307E+03   0.118E+01 0.000E+00 0.184E+01   0.207E-02 -.137E-12 -.638E-02
   0.184E+02 -.176E-12 -.306E+03   -.188E+02 -.580E-14 0.304E+03   0.584E+00 0.000E+00 0.183E+01   -.471E-02 0.303E-13 -.147E-02
   -.381E+01 0.867E+01 -.294E+03   0.313E+01 -.784E+01 0.290E+03   0.563E+00 -.615E+00 0.306E+01   -.256E-02 -.690E-02 -.646E-02
   -.381E+01 -.867E+01 -.294E+03   0.313E+01 0.784E+01 0.290E+03   0.563E+00 0.615E+00 0.306E+01   -.256E-02 0.690E-02 -.646E-02
   -.362E+01 0.493E+01 -.455E+03   0.322E+01 -.541E+01 0.451E+03   0.471E+00 0.521E+00 0.489E+01   0.262E-02 -.193E-01 -.117E-01
   -.362E+01 -.493E+01 -.455E+03   0.322E+01 0.541E+01 0.451E+03   0.471E+00 -.521E+00 0.489E+01   0.262E-02 0.193E-01 -.117E-01
   0.392E+01 -.532E+01 -.440E+03   -.296E+01 0.611E+01 0.434E+03   -.936E+00 -.782E+00 0.650E+01   -.841E-02 -.159E-01 -.264E-02
   0.392E+01 0.532E+01 -.440E+03   -.296E+01 -.611E+01 0.434E+03   -.936E+00 0.782E+00 0.650E+01   -.841E-02 0.159E-01 -.264E-02
   0.972E+01 -.636E+01 0.777E+03   -.102E+02 0.502E+01 -.784E+03   0.407E+00 0.126E+01 0.673E+01   -.181E-01 0.699E-02 0.426E-01
   0.972E+01 0.636E+01 0.777E+03   -.102E+02 -.502E+01 -.784E+03   0.407E+00 -.126E+01 0.673E+01   -.181E-01 -.699E-02 0.426E-01
   -.826E+01 0.649E+01 0.785E+03   0.747E+01 -.646E+01 -.787E+03   0.788E+00 0.102E+00 0.250E+01   -.749E-01 -.969E-01 -.107E-01
   -.826E+01 -.649E+01 0.785E+03   0.747E+01 0.646E+01 -.787E+03   0.788E+00 -.102E+00 0.250E+01   -.749E-01 0.969E-01 -.107E-01
   0.724E+02 -.344E-12 0.531E+00   -.726E+02 0.226E-13 -.123E+01   0.236E+00 0.000E+00 0.380E+00   0.992E-02 0.871E-12 0.277E-01
   -.754E+02 0.132E-11 -.379E+03   0.757E+02 0.496E-14 0.378E+03   -.330E+00 0.000E+00 0.669E+00   0.240E-02 0.105E-11 0.205E-01
   -.293E+02 -.851E+02 -.164E+03   0.298E+02 0.854E+02 0.163E+03   -.335E+00 -.247E+00 0.872E+00   0.371E-02 -.134E-01 0.155E-01
   -.293E+02 0.851E+02 -.164E+03   0.298E+02 -.854E+02 0.163E+03   -.335E+00 0.247E+00 0.872E+00   0.371E-02 0.134E-01 0.155E-01
   -.358E+02 0.288E-14 0.457E+03   0.361E+02 0.107E-13 -.459E+03   -.308E+00 0.000E+00 0.166E+01   -.604E-02 -.112E-11 0.264E-01
   0.514E+02 0.537E-12 0.836E+03   -.518E+02 0.111E-13 -.838E+03   0.408E+00 0.000E+00 0.123E+01   0.182E-01 -.875E-12 -.278E-02
   0.142E+02 -.849E+02 0.620E+03   -.145E+02 0.850E+02 -.622E+03   0.374E+00 -.910E-01 0.157E+01   -.578E-02 0.300E-02 0.417E-01
   0.142E+02 0.849E+02 0.620E+03   -.145E+02 -.850E+02 -.622E+03   0.374E+00 0.910E-01 0.157E+01   -.578E-02 -.300E-02 0.417E-01
   -.750E+02 -.217E+03 -.671E+03   0.860E+02 0.254E+03 0.683E+03   -.109E+02 -.364E+02 -.112E+02   -.116E-01 -.113E-01 0.178E-02
   -.750E+02 0.217E+03 -.671E+03   0.860E+02 -.254E+03 0.683E+03   -.109E+02 0.364E+02 -.112E+02   -.116E-01 0.113E-01 0.178E-02
   -.852E+02 0.217E+03 -.668E+03   0.973E+02 -.253E+03 0.678E+03   -.121E+02 0.358E+02 -.106E+02   -.384E-02 -.268E-01 -.148E-01
   -.852E+02 -.217E+03 -.668E+03   0.973E+02 0.253E+03 0.678E+03   -.121E+02 -.358E+02 -.106E+02   -.384E-02 0.268E-01 -.148E-01
   0.228E+03 -.821E+00 -.612E+03   -.268E+03 0.702E+01 0.618E+03   0.398E+02 -.627E+01 -.664E+01   -.132E-01 -.311E-02 -.248E-01
   0.228E+03 0.821E+00 -.612E+03   -.268E+03 -.702E+01 0.618E+03   0.398E+02 0.627E+01 -.664E+01   -.132E-01 0.311E-02 -.248E-01
   -.936E+02 -.180E+03 -.652E+03   0.112E+03 0.211E+03 0.663E+03   -.181E+02 -.306E+02 -.110E+02   0.143E-01 -.117E-01 -.151E-01
   -.936E+02 0.180E+03 -.652E+03   0.112E+03 -.211E+03 0.663E+03   -.181E+02 0.306E+02 -.110E+02   0.143E-01 0.117E-01 -.151E-01
   -.878E+02 0.171E+03 -.662E+03   0.106E+03 -.201E+03 0.674E+03   -.185E+02 0.294E+02 -.125E+02   -.343E-02 -.254E-01 0.132E-01
   -.878E+02 -.171E+03 -.662E+03   0.106E+03 0.201E+03 0.674E+03   -.185E+02 -.294E+02 -.125E+02   -.343E-02 0.254E-01 0.132E-01
   0.213E+03 0.358E+01 -.608E+03   -.250E+03 -.101E+02 0.615E+03   0.375E+02 0.660E+01 -.681E+01   -.640E-02 -.369E-01 0.121E-02
   0.213E+03 -.358E+01 -.608E+03   -.250E+03 0.101E+02 0.615E+03   0.375E+02 -.660E+01 -.681E+01   -.640E-02 0.369E-01 0.121E-02
   -.244E+02 -.426E+02 0.913E+02   0.274E+02 0.470E+02 -.141E+03   -.296E+01 -.430E+01 0.500E+02   0.135E-01 -.118E-01 -.348E-02
   -.244E+02 0.426E+02 0.913E+02   0.274E+02 -.470E+02 -.141E+03   -.296E+01 0.430E+01 0.500E+02   0.135E-01 0.118E-01 -.348E-02
   -.214E+02 0.955E+01 0.130E+03   0.262E+02 -.106E+02 -.183E+03   -.480E+01 0.111E+01 0.532E+02   0.813E-04 -.165E-01 0.119E-01
   -.214E+02 -.955E+01 0.130E+03   0.262E+02 0.106E+02 -.183E+03   -.480E+01 -.111E+01 0.532E+02   0.813E-04 0.165E-01 0.119E-01
   0.640E+02 0.248E-12 -.673E+03   -.359E+02 0.110E-13 0.681E+03   -.280E+02 0.000E+00 -.843E+01   0.109E-01 0.441E-12 0.285E-01
   0.215E+00 0.623E+02 -.345E+01   0.336E+01 -.283E+02 0.826E+01   -.374E+01 -.340E+02 -.491E+01   -.249E-02 -.150E-01 0.210E-01
   0.215E+00 -.623E+02 -.345E+01   0.336E+01 0.283E+02 0.826E+01   -.374E+01 0.340E+02 -.491E+01   -.249E-02 0.150E-01 0.210E-01
   -.110E+03 -.330E+02 -.794E+03   0.128E+03 0.253E+02 0.821E+03   -.179E+02 0.774E+01 -.271E+02   0.649E-02 -.233E-01 -.116E-01
   -.110E+03 0.330E+02 -.794E+03   0.128E+03 -.253E+02 0.821E+03   -.179E+02 -.774E+01 -.271E+02   0.649E-02 0.233E-01 -.116E-01
   -.715E+02 0.208E+02 -.795E+03   0.710E+02 -.829E+01 0.826E+03   0.560E+00 -.126E+02 -.315E+02   -.366E-02 -.248E-02 -.207E-01
   -.715E+02 -.208E+02 -.795E+03   0.710E+02 0.829E+01 0.826E+03   0.560E+00 0.126E+02 -.315E+02   -.366E-02 0.248E-02 -.207E-01
   0.128E+02 0.277E+02 -.648E+01   -.285E+02 -.495E+01 -.180E+02   0.158E+02 -.227E+02 0.244E+02   0.183E-02 -.180E-01 0.168E-01
   0.128E+02 -.277E+02 -.648E+01   -.285E+02 0.495E+01 -.180E+02   0.158E+02 0.227E+02 0.244E+02   0.183E-02 0.180E-01 0.168E-01
   -.193E+02 0.124E-11 0.678E+03   -.646E+01 -.208E-13 -.717E+03   0.258E+02 0.000E+00 0.390E+02   -.543E-03 0.110E-11 0.407E-01
   0.106E+03 -.216E+03 0.992E+03   -.130E+03 0.252E+03 -.101E+04   0.245E+02 -.364E+02 0.222E+02   -.754E-02 -.250E-01 -.192E-02
   0.106E+03 0.216E+03 0.992E+03   -.130E+03 -.252E+03 -.101E+04   0.245E+02 0.364E+02 0.222E+02   -.754E-02 0.250E-01 -.192E-02
   0.135E+03 0.248E+03 0.948E+03   -.163E+03 -.288E+03 -.965E+03   0.270E+02 0.400E+02 0.166E+02   0.921E-02 -.129E-02 0.148E-01
   0.135E+03 -.248E+03 0.948E+03   -.163E+03 0.288E+03 -.965E+03   0.270E+02 -.400E+02 0.166E+02   0.921E-02 0.129E-02 0.148E-01
   -.244E+03 0.182E+02 0.973E+03   0.290E+03 -.247E+02 -.993E+03   -.454E+02 0.661E+01 0.199E+02   -.125E-01 0.150E-01 0.136E-01
   -.244E+03 -.182E+02 0.973E+03   0.290E+03 0.247E+02 -.993E+03   -.454E+02 -.661E+01 0.199E+02   -.125E-01 -.150E-01 0.136E-01
   0.131E+03 -.212E+03 0.990E+03   -.150E+03 0.252E+03 -.101E+04   0.185E+02 -.406E+02 0.238E+02   -.970E-02 0.406E-02 0.109E-01
   0.131E+03 0.212E+03 0.990E+03   -.150E+03 -.252E+03 -.101E+04   0.185E+02 0.406E+02 0.238E+02   -.970E-02 -.406E-02 0.109E-01
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 -----------------------------------------------------------------------------------------------
   -.325E+02 0.396E-10 -.326E+03   0.497E-12 0.462E-13 0.157E-11   0.328E+02 0.000E+00 0.326E+03   -.273E+00 -.288E-11 0.823E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.33158      8.02780      2.70274        -0.175848      0.000000     -0.178657
      4.74205      8.02780      5.07560         0.022175      0.000000      0.149434
      5.56915     12.96814      4.90347        -0.034211     -0.051896      0.058688
      5.56915      3.08746      4.90347        -0.034211      0.051896      0.058688
      0.07020      0.00000      5.00793         0.068388      0.000000      0.231788
      3.70721      0.00000      2.70147        -0.025568      0.000000      0.007292
      2.80390      4.99815      2.77365        -0.022911      0.083194     -0.045667
      2.80390     11.05745      2.77365        -0.022911     -0.083194     -0.045667
      8.98606     11.95721      3.96128         0.008816      0.261510     -0.075029
      8.98606      4.09839      3.96128         0.008816     -0.261510     -0.075029
      1.24429     11.93775      8.76266        -0.127899     -0.158441     -0.396225
      1.24429      4.11785      8.76266        -0.127899      0.158441     -0.396225
      8.32098      0.00000      9.00877         0.120664      0.000000     -0.356033
      3.52658      8.02780      8.97256         0.076392      0.000000     -0.369841
      6.02690     12.15180      8.83042        -0.107113      0.213703     -0.518902
      6.02690      3.90380      8.83042        -0.107113     -0.213703     -0.518902
      8.46179     13.34885      7.20624         0.066896      0.024872     -0.105364
      8.46179      2.70675      7.20624         0.066896     -0.024872     -0.105364
      3.73339     10.74440      7.18932         0.003459     -0.035644      0.089881
      3.73339      5.31120      7.18932         0.003459      0.035644      0.089881
      9.51490      5.34999      1.12477        -0.056151     -0.085351     -0.116815
      9.51490     10.70561      1.12477        -0.056151      0.085351     -0.116815
      4.68775      2.74797      1.21248        -0.067534      0.050728      0.136303
      4.68775     13.30763      1.21248        -0.067534     -0.050728      0.136303
      1.50608      8.02780      5.29397         0.005745      0.000000     -0.298850
      7.63621      8.02780      6.68114         0.005532      0.000000      0.211906
      2.78672     14.23728      5.84353         0.048277      0.042899     -0.116166
      2.78672      1.81832      5.84353         0.048277     -0.042899     -0.116166
      6.89563      0.00000      3.63495        -0.066979      0.000000      0.038486
      0.71529      0.00000      2.24445         0.013255      0.000000     -0.274480
      5.68901      6.17097      3.00143         0.037499     -0.076988     -0.057791
      5.68901      9.88463      3.00143         0.037499      0.076988     -0.057791
      4.41732     11.92350      7.80409         0.047531      0.147366      0.179272
      4.41732      4.13210      7.80409         0.047531     -0.147366      0.179272
      9.16421     12.15489      7.78692        -0.038853      0.024061      0.136423
      9.16421      3.90071      7.78692        -0.038853     -0.024061      0.136423
      7.05008     13.29155      7.66643        -0.058357     -0.064147     -0.079467
      7.05008      2.76405      7.66643        -0.058357      0.064147     -0.079467
      9.08367     14.58578      7.81925        -0.053808      0.169160      0.157261
      9.08367      1.46982      7.81925        -0.053808     -0.169160      0.157261
      4.34060      9.51485      7.83777        -0.068133     -0.315379      0.128841
      4.34060      6.54075      7.83777        -0.068133      0.315379      0.128841
      2.30098     10.80602      7.62930         0.082215      0.005719     -0.109774
      2.30098      5.24958      7.62930         0.082215     -0.005719     -0.109774
      8.55977     13.41806      5.76444         0.010248      0.020160      0.111477
      8.55977      2.63754      5.76444         0.010248     -0.020160      0.111477
      3.87534     10.70743      5.75773        -0.035292      0.009537      0.012628
      3.87534      5.34817      5.75773        -0.035292     -0.009537      0.012628
      1.71456      8.02780      8.14048         0.130833      0.000000      0.124547
      7.51031     10.84259      4.96931        -0.127973     -0.088040     -0.049613
      7.51031      5.21301      4.96931        -0.127973      0.088040     -0.049613
      1.95675     13.78376      8.50037        -0.106203      0.075024      0.259359
      1.95675      2.27184      8.50037        -0.106203     -0.075024      0.259359
      6.82983     10.31998      8.59906         0.041793     -0.052515     -0.008403
      6.82983      5.73562      8.59906         0.041793      0.052515     -0.008403
      0.76913     11.03452      5.21776         0.049495      0.004748     -0.028292
      0.76913      5.02108      5.21776         0.049495     -0.004748     -0.028292
      2.86700      8.02780      2.34314         0.126617      0.000000     -0.264357
      3.91995      3.87805      0.64709         0.109167      0.020696     -0.055089
      3.91995     12.17755      0.64709         0.109167     -0.020696     -0.055089
      8.71965      4.18992      0.73331        -0.422898     -0.523553      0.085103
      8.71965     11.86568      0.73331        -0.422898      0.523553      0.085103
      1.29448      5.15435      0.67145         0.399068      0.114984      0.133759
      1.29448     10.90125      0.67145         0.399068     -0.114984      0.133759
      8.95948      6.57888      0.55189        -0.180192      0.317450      0.197217
      8.95948      9.47672      0.55189        -0.180192     -0.317450      0.197217
      4.21093      1.48435      0.60866         0.089355      0.051895     -0.139247
      4.21093     14.57125      0.60866         0.089355     -0.051895     -0.139247
      6.13509      2.93063      0.91224        -0.017344     -0.002595      0.093144
      6.13509     13.12497      0.91224        -0.017344      0.002595      0.093144
      9.49934      5.47065      2.68360         0.141016      0.325982     -0.650317
      9.49934     10.58495      2.68360         0.141016     -0.325982     -0.650317
      4.46581      2.68869      2.71418        -0.090987     -0.005199     -0.277375
      4.46581     13.36691      2.71418        -0.090987      0.005199     -0.277375
      5.37576      8.02780     10.07294         0.007907      0.000000     -0.207376
      6.47038      0.00000      8.35196        -0.024029      0.000000     -0.304606
      0.65980      0.00000      9.92231         0.041072      0.000000     -0.397055
      0.82016      2.69186      3.52025         0.137058      0.016261      0.005067
      0.82016     13.36374      3.52025         0.137058     -0.016261      0.005067
      5.42367     13.66220     10.01499         0.116749     -0.106266      0.298007
      5.42367      2.39340     10.01499         0.116749      0.106266      0.298007
      0.51101     10.40410      9.87910         0.121733     -0.004218      0.332887
      0.51101      5.65150      9.87910         0.121733      0.004218      0.332887
      7.54989      2.98276      3.10181         0.056058     -0.058007     -0.109884
      7.54989     13.07284      3.10181         0.056058      0.058007     -0.109884
      5.53952      0.00000      6.10532         0.025198      0.000000     -0.099582
      1.59139      8.02780      7.11383         0.051962      0.000000     -0.033987
      0.82706      8.02780      8.52589        -0.197672      0.000000      0.073632
      6.83658     10.51039      4.23329         0.073995      0.086292      0.127157
      6.83658      5.54521      4.23329         0.073995     -0.086292      0.127157
      7.75353     10.00504      5.41554         0.122361      0.033875      0.103540
      7.75353      6.05056      5.41554         0.122361     -0.033875      0.103540
      2.47344     13.88171      7.58692        -0.022740     -0.081014      0.056658
      2.47344      2.17389      7.58692        -0.022740      0.081014      0.056658
      1.12383     14.27828      8.24720         0.067854     -0.166443      0.154316
      1.12383      1.77732      8.24720         0.067854      0.166443      0.154316
      7.60776     10.18728      8.00445        -0.096623      0.015717      0.087615
      7.60776      5.86832      8.00445        -0.096623     -0.015717      0.087615
      6.12555      9.74334      8.17804         0.031152      0.190296      0.120353
      6.12555      6.31226      8.17804         0.031152     -0.190296      0.120353
      0.89989     10.06364      5.09881        -0.000029     -0.085540     -0.080517
      0.89989      5.99196      5.09881        -0.000029      0.085540     -0.080517
      1.20060     11.22785      6.06661         0.021661      0.060921     -0.025198
      1.20060      4.82775      6.06661         0.021661     -0.060921     -0.025198
      2.54862      8.02780      3.26107         0.078904      0.000000      0.252376
      3.85046      8.02780      2.34312        -0.234903      0.000000      0.059745
      5.49848      8.02780     11.03507        -0.054070      0.000000      0.201148
      6.26922      8.02780      9.65765        -0.203972      0.000000      0.036457
      6.06158      0.00000      7.28888         0.122052      0.000000      0.115288
      0.90822      0.00000     10.85446        -0.018434      0.000000      0.446641
      5.68156      0.00000      8.90877        -0.188242      0.000000      0.203454
      1.50094      0.00000      9.40496        -0.284628      0.000000      0.202546
      1.56074      2.45242      4.12014        -0.037572      0.083571      0.013527
      1.56074     13.60318      4.12014        -0.037572     -0.083571      0.013527
      0.74578      1.92861      2.86756        -0.035208      0.027328      0.049830
      0.74578     14.12699      2.86756        -0.035208     -0.027328      0.049830
      4.71394     13.79275     10.67587         0.040931     -0.106138     -0.040758
      4.71394      2.26285     10.67587         0.040931      0.106138     -0.040758
      6.07251     14.41299     10.13906         0.062069      0.022230      0.051192
      6.07251      1.64261     10.13906         0.062069     -0.022230      0.051192
      9.22842     10.26784     10.28128         0.094395      0.080276     -0.047952
      9.22842      5.78776     10.28128         0.094395     -0.080276     -0.047952
      1.08299      9.62768     10.15995         0.000041      0.093877     -0.037839
      1.08299      6.42792     10.15995         0.000041     -0.093877     -0.037839
      7.49984      1.99680      3.14460         0.108831      0.123154      0.006184
      7.49984     14.05880      3.14460         0.108831     -0.123154      0.006184
      7.15965      3.18039      2.18399        -0.044279     -0.052612      0.039602
      7.15965     12.87521      2.18399        -0.044279      0.052612      0.039602
      6.02556      0.00000      5.16904         0.000704      0.000000      0.241621
      4.56569      0.00000      5.99255        -0.097882      0.000000      0.081251
 -----------------------------------------------------------------------------------
    total drift:                                0.012513      0.000000      0.012620


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -659.9673253334 eV

  energy  without entropy=     -659.8808281200  energy(sigma->0) =     -659.92407673
 
 d Force = 0.1289721E+00[ 0.104E+00, 0.154E+00]  d Energy = 0.1293793E+00-0.407E-03
 d Force = 0.1189240E+03[ 0.119E+03, 0.118E+03]  d Ewald  = 0.1189248E+03-0.777E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.129379  1 .order   -0.128972   -0.154433   -0.103511
  (g-gl).g = 0.620E+00      g.g   = 0.614E+00  gl.gl    = 0.902E+00
 g(Force)  = 0.614E+00   g(Stress)= 0.000E+00 ortho     =-0.305E-01
 gamma     =   0.68723
 trial     =   0.26048
 opt step  =   0.78995  (harmonic =   0.78995) maximal distance =0.05193819
 next E    =  -660.072122   (d E  =  -0.23418)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7892841E-01  (-0.1134403E+02)
 number of electron     559.9999865 magnetization 
 augmentation part       34.5586954 magnetization 

  free energy =  -0.650437836539E+03  energy without entropy=  -0.650357289007E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1641619E+01  (-0.1876181E+01)
 number of electron     559.9999867 magnetization 
 augmentation part       34.2803425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2205
  0.2205

  free energy =  -0.652079455429E+03  energy without entropy=  -0.652075446149E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1383513E+01  (-0.5768854E+00)
 number of electron     559.9999868 magnetization 
 augmentation part       34.7642880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4178
  0.6725  0.1631

  free energy =  -0.650695942711E+03  energy without entropy=  -0.650633314370E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2712749E+00  (-0.6341150E+00)
 number of electron     559.9999859 magnetization 
 augmentation part       34.2406607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3933
  0.8734  0.1533  0.1533

  free energy =  -0.650967217637E+03  energy without entropy=  -0.650924688281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2652396E+00  (-0.2123446E+00)
 number of electron     559.9999867 magnetization 
 augmentation part       34.3956382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4773
  0.9241  0.7112  0.1369  0.1369

  free energy =  -0.650701977994E+03  energy without entropy=  -0.650627689726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2146247E-01  (-0.2265876E+00)
 number of electron     559.9999863 magnetization 
 augmentation part       34.5316489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5223
  1.1881  0.5799  0.5799  0.1319  0.1319

  free energy =  -0.650680515520E+03  energy without entropy=  -0.650610674346E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4321366E-01  (-0.5769967E-01)
 number of electron     559.9999867 magnetization 
 augmentation part       34.5948181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6638
  1.8661  0.9742  0.4390  0.4390  0.1323  0.1323

  free energy =  -0.650637301860E+03  energy without entropy=  -0.650554743205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5081037E-02  (-0.3407444E-01)
 number of electron     559.9999865 magnetization 
 augmentation part       34.5315925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  2.0605  0.9867  0.4577  0.4577  0.1323  0.1323  0.3249

  free energy =  -0.650642382897E+03  energy without entropy=  -0.650563601855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1364639E-01  (-0.1355572E-01)
 number of electron     559.9999864 magnetization 
 augmentation part       34.4648912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6848
  2.2756  0.8886  0.8886  0.4541  0.4541  0.1322  0.1322  0.2529

  free energy =  -0.650628736507E+03  energy without entropy=  -0.650544025737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.2724340E-02  (-0.4341197E-02)
 number of electron     559.9999866 magnetization 
 augmentation part       34.5733175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7087
  2.3890  0.9938  0.9938  0.6714  0.4139  0.4139  0.1322  0.1322  0.2378

  free energy =  -0.650631460847E+03  energy without entropy=  -0.650545622189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.3720428E-02  (-0.2980684E-02)
 number of electron     559.9999865 magnetization 
 augmentation part       34.4834245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7299
  2.4337  1.1482  1.1482  0.6136  0.6136  0.4203  0.4203  0.1322  0.1322  0.2367

  free energy =  -0.650627740419E+03  energy without entropy=  -0.650541529079E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.1721528E-03  (-0.1433795E-03)
 number of electron     559.9999865 magnetization 
 augmentation part       34.4834245 magnetization 

  free energy =  -0.650627568266E+03  energy without entropy=  -0.650540207276E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.6394       2 -38.9576       3 -38.6116       4 -38.6116       5 -39.0153
       6 -37.3481       7 -37.5181       8 -37.5181       9 -42.2694      10 -42.2694
      11 -45.3125      12 -45.3125      13 -45.0453      14 -45.1106      15 -45.4101
      16 -45.4101      17-100.4372      18-100.4372      19-100.3098      20-100.3098
      21 -96.5404      22 -96.5404      23 -96.3839      24 -96.3839      25 -97.7958
      26 -97.6793      27 -97.4467      28 -97.4467      29 -96.9290      30 -95.6027
      31 -95.9096      32 -95.9096      33 -79.9781      34 -79.9781      35 -80.1510
      36 -80.1510      37 -80.1561      38 -80.1561      39 -80.1581      40 -80.1581
      41 -80.0132      42 -80.0132      43 -80.0984      44 -80.0984      45 -79.6718
      46 -79.6718      47 -79.6153      48 -79.6153      49 -80.1158      50 -78.5860
      51 -78.5860      52 -80.1829      53 -80.1829      54 -81.2228      55 -81.2228
      56 -79.1331      57 -79.1331      58 -77.4093      59 -76.3756      60 -76.3756
      61 -76.4145      62 -76.4145      63 -76.4689      64 -76.4689      65 -76.4210
      66 -76.4210      67 -76.3224      68 -76.3224      69 -76.4825      70 -76.4825
      71 -76.7659      72 -76.7659      73 -76.1237      74 -76.1237      75 -81.6331
      76 -79.5913      77 -81.5954      78 -78.3041      79 -78.3041      80 -81.7666
      81 -81.7666      82 -81.6799      83 -81.6799      84 -77.7560      85 -77.7560
      86 -79.4224      87 -42.3893      88 -44.2929      89 -41.1430      90 -41.1430
      91 -42.5810      92 -42.5810      93 -42.4039      94 -42.4039      95 -43.7128
      96 -43.7128      97 -44.4838      98 -44.4838      99 -44.1805     100 -44.1805
     101 -42.5651     102 -42.5651     103 -43.1387     104 -43.1387     105 -41.6695
     106 -41.1932     107 -45.4081     108 -45.1607     109 -41.4604     110 -45.4487
     111 -44.1589     112 -45.1179     113 -42.0639     114 -42.0639     115 -41.1500
     116 -41.1500     117 -45.4644     118 -45.4644     119 -44.6392     120 -44.6392
     121 -45.3067     122 -45.3067     123 -44.4864     124 -44.4864     125 -41.4548
     126 -41.4548     127 -40.2694     128 -40.2694     129 -41.7129     130 -43.0714
 
 
 
 E-fermi :  -2.3886     XC(G=0):  -4.2222     alpha+bet : -3.1975

 Fermi energy:        -2.3886217489

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7521      2.00000
      2     -31.7014      2.00000
      3     -31.3597      2.00000
      4     -31.3596      2.00000
      5     -30.3754      2.00000
      6     -30.2614      2.00000
      7     -30.2612      2.00000
      8     -30.1018      2.00000
      9     -28.8307      2.00000
     10     -28.8249      2.00000
     11     -28.7113      2.00000
     12     -28.7066      2.00000
     13     -26.2196      2.00000
     14     -26.2149      2.00000
     15     -26.2124      2.00000
     16     -26.2087      2.00000
     17     -26.0880      2.00000
     18     -26.0824      2.00000
     19     -25.7559      2.00000
     20     -25.7462      2.00000
     21     -25.2029      2.00000
     22     -25.2016      2.00000
     23     -24.9309      2.00000
     24     -24.9303      2.00000
     25     -24.8717      2.00000
     26     -24.8663      2.00000
     27     -24.7770      2.00000
     28     -24.7639      2.00000
     29     -24.7414      2.00000
     30     -24.7353      2.00000
     31     -24.6548      2.00000
     32     -24.6346      2.00000
     33     -24.6273      2.00000
     34     -24.5060      2.00000
     35     -24.4985      2.00000
     36     -24.4449      2.00000
     37     -24.4023      2.00000
     38     -24.3790      2.00000
     39     -24.3385      2.00000
     40     -24.2944      2.00000
     41     -23.8522      2.00000
     42     -23.8487      2.00000
     43     -23.5849      2.00000
     44     -23.2219      2.00000
     45     -23.2201      2.00000
     46     -22.8885      2.00000
     47     -22.8853      2.00000
     48     -22.3766      2.00000
     49     -22.3729      2.00000
     50     -22.1421      2.00000
     51     -21.0316      2.00000
     52     -21.0277      2.00000
     53     -20.9642      2.00000
     54     -20.9620      2.00000
     55     -20.9304      2.00000
     56     -20.8881      2.00000
     57     -20.8343      2.00000
     58     -20.8273      2.00000
     59     -20.7683      2.00000
     60     -20.7535      2.00000
     61     -20.5096      2.00000
     62     -20.5059      2.00000
     63     -17.4979      2.00000
     64     -17.1633      2.00000
     65     -17.1461      2.00000
     66     -17.0612      2.00000
     67     -16.6936      2.00000
     68     -15.8352      2.00000
     69     -15.7387      2.00000
     70     -15.6654      2.00000
     71     -15.3161      2.00000
     72     -15.2623      2.00000
     73     -15.2274      2.00000
     74     -15.0863      2.00000
     75     -15.0770      2.00000
     76     -14.9872      2.00000
     77     -14.9582      2.00000
     78     -14.9385      2.00000
     79     -14.9222      2.00000
     80     -14.8851      2.00000
     81     -14.8633      2.00000
     82     -14.8630      2.00000
     83     -14.7976      2.00000
     84     -14.7178      2.00000
     85     -14.6967      2.00000
     86     -14.5261      2.00000
     87     -14.1813      2.00000
     88     -14.1666      2.00000
     89     -14.1056      2.00000
     90     -14.1032      2.00000
     91     -13.9745      2.00000
     92     -13.9383      2.00000
     93     -13.9144      2.00000
     94     -13.8863      2.00000
     95     -13.8711      2.00000
     96     -13.8086      2.00000
     97     -13.8025      2.00000
     98     -13.7956      2.00000
     99     -13.7859      2.00000
    100     -13.7587      2.00000
    101     -13.7572      2.00000
    102     -13.6539      2.00000
    103     -13.6092      2.00000
    104     -13.6035      2.00000
    105     -13.3598      2.00000
    106     -13.3108      2.00000
    107     -12.7359      2.00000
    108     -12.7178      2.00000
    109     -12.6308      2.00000
    110     -12.5190      2.00000
    111     -12.4795      2.00000
    112     -12.4457      2.00000
    113     -12.4221      2.00000
    114     -12.2134      2.00000
    115     -12.2084      2.00000
    116     -12.0877      2.00000
    117     -11.9429      2.00000
    118     -11.8916      2.00000
    119     -11.8601      2.00000
    120     -11.8324      2.00000
    121     -11.7749      2.00000
    122     -11.5479      2.00000
    123     -11.4994      2.00000
    124     -11.3837      2.00000
    125     -11.3522      2.00000
    126     -11.2627      2.00000
    127     -11.2479      2.00000
    128     -11.1343      2.00000
    129     -11.1267      2.00000
    130     -11.0268      2.00000
    131     -11.0082      2.00000
    132     -10.9981      2.00000
    133     -10.9300      2.00000
    134     -10.8887      2.00000
    135     -10.8707      2.00000
    136     -10.7601      2.00000
    137     -10.6706      2.00000
    138     -10.5759      2.00000
    139     -10.5704      2.00000
    140     -10.5498      2.00000
    141     -10.3742      2.00000
    142     -10.3585      2.00000
    143     -10.3156      2.00000
    144     -10.2030      2.00000
    145     -10.2006      2.00000
    146     -10.0979      2.00000
    147      -9.8139      2.00000
    148      -9.7550      2.00000
    149      -9.4179      2.00000
    150      -9.3847      2.00000
    151      -9.2787      2.00000
    152      -9.2227      2.00000
    153      -9.0991      2.00000
    154      -9.0034      2.00000
    155      -8.9447      2.00000
    156      -8.9004      2.00000
    157      -8.8711      2.00000
    158      -8.8016      2.00000
    159      -8.7237      2.00000
    160      -8.7015      2.00000
    161      -8.6405      2.00000
    162      -8.5818      2.00000
    163      -8.5692      2.00000
    164      -8.5584      2.00000
    165      -8.5401      2.00000
    166      -8.5369      2.00000
    167      -8.4466      2.00000
    168      -8.4215      2.00000
    169      -8.4140      2.00000
    170      -8.3653      2.00000
    171      -8.3414      2.00000
    172      -8.3177      2.00000
    173      -8.2765      2.00000
    174      -8.2725      2.00000
    175      -8.2530      2.00000
    176      -8.2341      2.00000
    177      -8.2263      2.00000
    178      -8.1725      2.00000
    179      -8.1286      2.00000
    180      -8.0865      2.00000
    181      -8.0468      2.00000
    182      -8.0036      2.00000
    183      -7.9967      2.00000
    184      -7.8628      2.00000
    185      -7.8363      2.00000
    186      -7.8201      2.00000
    187      -7.7901      2.00000
    188      -7.7633      2.00000
    189      -7.7407      2.00000
    190      -7.7397      2.00000
    191      -7.6296      2.00000
    192      -7.5674      2.00000
    193      -7.5572      2.00000
    194      -7.4957      2.00000
    195      -7.4357      2.00000
    196      -7.4226      2.00000
    197      -7.4087      2.00000
    198      -7.3407      2.00000
    199      -7.3381      2.00000
    200      -7.0078      2.00000
    201      -6.9112      2.00000
    202      -6.9059      2.00000
    203      -6.7093      2.00000
    204      -6.5860      2.00000
    205      -6.5134      2.00000
    206      -6.5125      2.00000
    207      -6.4630      2.00000
    208      -6.4515      2.00000
    209      -6.4281      2.00000
    210      -6.3784      2.00000
    211      -6.3508      2.00000
    212      -6.3492      2.00000
    213      -6.2724      2.00000
    214      -6.2165      2.00000
    215      -6.1990      2.00000
    216      -6.1824      2.00000
    217      -6.1702      2.00000
    218      -5.7768      2.00000
    219      -5.7380      2.00000
    220      -5.6622      2.00000
    221      -5.5663      2.00000
    222      -5.5519      2.00000
    223      -5.5437      2.00000
    224      -5.4794      2.00000
    225      -5.4755      2.00000
    226      -5.4417      2.00000
    227      -5.4375      2.00000
    228      -5.4187      2.00000
    229      -5.3661      2.00000
    230      -5.3658      2.00000
    231      -5.2983      2.00000
    232      -5.1566      2.00000
    233      -5.0598      2.00000
    234      -5.0324      2.00000
    235      -5.0279      2.00000
    236      -5.0243      2.00000
    237      -4.9631      2.00000
    238      -4.9432      2.00000
    239      -4.8487      2.00000
    240      -4.7809      2.00000
    241      -4.7422      2.00000
    242      -4.7058      2.00000
    243      -4.6888      2.00000
    244      -4.6744      2.00000
    245      -4.6111      2.00000
    246      -4.6054      2.00000
    247      -4.5912      2.00000
    248      -4.5639      2.00000
    249      -4.5221      2.00000
    250      -4.4893      2.00000
    251      -4.4816      2.00000
    252      -4.4237      2.00000
    253      -4.4064      2.00000
    254      -4.3436      2.00000
    255      -4.2661      2.00000
    256      -4.2536      2.00000
    257      -4.2403      2.00000
    258      -4.2298      2.00000
    259      -4.2107      2.00000
    260      -3.9878      2.00000
    261      -3.8122      2.00000
    262      -3.7045      2.00000
    263      -3.6185      2.00000
    264      -3.6046      2.00000
    265      -3.5589      2.00000
    266      -3.3238      2.00000
    267      -3.2984      2.00000
    268      -3.2045      2.00000
    269      -2.8769      2.00000
    270      -2.8053      2.00000
    271      -2.7829      2.00000
    272      -2.7639      2.00000
    273      -2.6961      2.00000
    274      -2.5872      2.00000
    275      -2.5831      2.00000
    276      -2.5623      2.00000
    277      -2.5360      1.99997
    278      -2.5213      1.99982
    279      -2.4475      1.90398
    280      -2.3860      0.94015
    281      -2.3717      0.63264
    282      -2.3166      0.04160
    283      -1.6834      0.00000
    284      -0.9478      0.00000
    285      -0.7669      0.00000
    286      -0.7529      0.00000
    287      -0.4170      0.00000
    288      -0.3380      0.00000
    289      -0.1098      0.00000
    290      -0.0774      0.00000
    291       0.1230      0.00000
    292       0.2053      0.00000
    293       0.4601      0.00000
    294       0.7219      0.00000
    295       0.8869      0.00000
    296       1.0198      0.00000
    297       1.0355      0.00000
    298       1.1806      0.00000
    299       1.3653      0.00000
    300       1.3964      0.00000
    301       1.6661      0.00000
    302       1.7305      0.00000
    303       1.8285      0.00000
    304       1.8703      0.00000
    305       1.9051      0.00000
    306       1.9085      0.00000
    307       1.9523      0.00000
    308       2.0552      0.00000
    309       2.1453      0.00000
    310       2.2785      0.00000
    311       2.3514      0.00000
    312       2.3926      0.00000
    313       2.4551      0.00000
    314       2.5145      0.00000
    315       2.5565      0.00000
    316       2.5633      0.00000
    317       2.6032      0.00000
    318       2.7102      0.00000
    319       2.7359      0.00000
    320       2.7795      0.00000
    321       2.8134      0.00000
    322       2.8219      0.00000
    323       2.8981      0.00000
    324       2.9388      0.00000
    325       2.9725      0.00000
    326       2.9974      0.00000
    327       3.0334      0.00000
    328       3.0464      0.00000
    329       3.0831      0.00000
    330       3.1370      0.00000
    331       3.1404      0.00000
    332       3.1662      0.00000
    333       3.2431      0.00000
    334       3.2458      0.00000
    335       3.2778      0.00000
    336       3.3191      0.00000
    337       3.3652      0.00000
    338       3.3861      0.00000
    339       3.5295      0.00000
    340       3.5429      0.00000
    341       3.5722      0.00000
    342       3.6021      0.00000
    343       3.6591      0.00000
    344       3.6733      0.00000
    345       3.6975      0.00000
    346       3.7210      0.00000
    347       3.7744      0.00000
    348       3.8670      0.00000
    349       3.9128      0.00000
    350       3.9276      0.00000
    351       3.9854      0.00000
    352       4.0935      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7521      2.00000
      2     -31.7014      2.00000
      3     -31.3597      2.00000
      4     -31.3596      2.00000
      5     -30.3754      2.00000
      6     -30.2614      2.00000
      7     -30.2612      2.00000
      8     -30.1018      2.00000
      9     -28.8303      2.00000
     10     -28.8246      2.00000
     11     -28.7117      2.00000
     12     -28.7069      2.00000
     13     -26.2197      2.00000
     14     -26.2149      2.00000
     15     -26.2125      2.00000
     16     -26.2086      2.00000
     17     -26.0883      2.00000
     18     -26.0828      2.00000
     19     -25.7555      2.00000
     20     -25.7458      2.00000
     21     -25.2029      2.00000
     22     -25.2016      2.00000
     23     -24.9309      2.00000
     24     -24.9304      2.00000
     25     -24.8747      2.00000
     26     -24.8695      2.00000
     27     -24.7739      2.00000
     28     -24.7566      2.00000
     29     -24.7417      2.00000
     30     -24.7395      2.00000
     31     -24.6514      2.00000
     32     -24.6315      2.00000
     33     -24.6189      2.00000
     34     -24.5164      2.00000
     35     -24.5071      2.00000
     36     -24.4404      2.00000
     37     -24.3975      2.00000
     38     -24.3788      2.00000
     39     -24.3413      2.00000
     40     -24.2974      2.00000
     41     -23.8519      2.00000
     42     -23.8484      2.00000
     43     -23.5849      2.00000
     44     -23.2219      2.00000
     45     -23.2201      2.00000
     46     -22.8886      2.00000
     47     -22.8854      2.00000
     48     -22.3763      2.00000
     49     -22.3726      2.00000
     50     -22.1421      2.00000
     51     -21.0318      2.00000
     52     -21.0279      2.00000
     53     -20.9637      2.00000
     54     -20.9616      2.00000
     55     -20.9304      2.00000
     56     -20.8882      2.00000
     57     -20.8347      2.00000
     58     -20.8278      2.00000
     59     -20.7684      2.00000
     60     -20.7534      2.00000
     61     -20.5094      2.00000
     62     -20.5057      2.00000
     63     -17.5003      2.00000
     64     -17.1609      2.00000
     65     -17.1428      2.00000
     66     -17.0611      2.00000
     67     -16.6977      2.00000
     68     -15.8352      2.00000
     69     -15.7384      2.00000
     70     -15.6635      2.00000
     71     -15.3156      2.00000
     72     -15.2639      2.00000
     73     -15.2256      2.00000
     74     -15.0843      2.00000
     75     -15.0750      2.00000
     76     -14.9754      2.00000
     77     -14.9617      2.00000
     78     -14.9354      2.00000
     79     -14.9219      2.00000
     80     -14.8827      2.00000
     81     -14.8622      2.00000
     82     -14.8568      2.00000
     83     -14.7841      2.00000
     84     -14.7256      2.00000
     85     -14.6636      2.00000
     86     -14.5846      2.00000
     87     -14.1805      2.00000
     88     -14.1710      2.00000
     89     -14.1090      2.00000
     90     -14.1086      2.00000
     91     -13.9872      2.00000
     92     -13.9619      2.00000
     93     -13.9136      2.00000
     94     -13.8879      2.00000
     95     -13.8756      2.00000
     96     -13.8097      2.00000
     97     -13.8020      2.00000
     98     -13.7929      2.00000
     99     -13.7885      2.00000
    100     -13.7570      2.00000
    101     -13.7550      2.00000
    102     -13.6539      2.00000
    103     -13.6093      2.00000
    104     -13.6051      2.00000
    105     -13.3479      2.00000
    106     -13.3093      2.00000
    107     -12.7276      2.00000
    108     -12.6357      2.00000
    109     -12.6222      2.00000
    110     -12.5152      2.00000
    111     -12.4809      2.00000
    112     -12.4663      2.00000
    113     -12.3827      2.00000
    114     -12.2701      2.00000
    115     -12.2437      2.00000
    116     -12.0548      2.00000
    117     -11.9757      2.00000
    118     -11.8890      2.00000
    119     -11.8578      2.00000
    120     -11.8467      2.00000
    121     -11.7827      2.00000
    122     -11.5502      2.00000
    123     -11.4994      2.00000
    124     -11.3591      2.00000
    125     -11.3412      2.00000
    126     -11.2758      2.00000
    127     -11.2611      2.00000
    128     -11.1355      2.00000
    129     -11.1223      2.00000
    130     -11.0234      2.00000
    131     -11.0107      2.00000
    132     -11.0103      2.00000
    133     -10.9340      2.00000
    134     -10.8847      2.00000
    135     -10.8653      2.00000
    136     -10.7508      2.00000
    137     -10.6455      2.00000
    138     -10.5726      2.00000
    139     -10.5472      2.00000
    140     -10.5268      2.00000
    141     -10.4120      2.00000
    142     -10.3944      2.00000
    143     -10.3153      2.00000
    144     -10.2173      2.00000
    145     -10.2036      2.00000
    146     -10.0982      2.00000
    147      -9.8072      2.00000
    148      -9.7507      2.00000
    149      -9.3969      2.00000
    150      -9.3304      2.00000
    151      -9.2485      2.00000
    152      -9.1975      2.00000
    153      -9.1680      2.00000
    154      -9.1365      2.00000
    155      -8.8993      2.00000
    156      -8.8691      2.00000
    157      -8.8309      2.00000
    158      -8.7662      2.00000
    159      -8.7629      2.00000
    160      -8.7002      2.00000
    161      -8.6368      2.00000
    162      -8.6004      2.00000
    163      -8.5408      2.00000
    164      -8.5333      2.00000
    165      -8.5214      2.00000
    166      -8.5003      2.00000
    167      -8.4885      2.00000
    168      -8.4373      2.00000
    169      -8.4217      2.00000
    170      -8.4166      2.00000
    171      -8.3941      2.00000
    172      -8.3472      2.00000
    173      -8.2969      2.00000
    174      -8.2663      2.00000
    175      -8.2631      2.00000
    176      -8.2362      2.00000
    177      -8.2087      2.00000
    178      -8.1706      2.00000
    179      -8.1487      2.00000
    180      -8.0710      2.00000
    181      -8.0350      2.00000
    182      -7.9848      2.00000
    183      -7.9551      2.00000
    184      -7.8857      2.00000
    185      -7.8569      2.00000
    186      -7.8099      2.00000
    187      -7.7960      2.00000
    188      -7.7598      2.00000
    189      -7.7235      2.00000
    190      -7.6501      2.00000
    191      -7.6050      2.00000
    192      -7.5828      2.00000
    193      -7.5735      2.00000
    194      -7.5286      2.00000
    195      -7.4663      2.00000
    196      -7.4244      2.00000
    197      -7.3926      2.00000
    198      -7.3452      2.00000
    199      -7.3419      2.00000
    200      -6.9705      2.00000
    201      -6.9401      2.00000
    202      -6.8608      2.00000
    203      -6.7480      2.00000
    204      -6.5782      2.00000
    205      -6.5253      2.00000
    206      -6.5168      2.00000
    207      -6.4655      2.00000
    208      -6.4604      2.00000
    209      -6.4332      2.00000
    210      -6.4109      2.00000
    211      -6.3435      2.00000
    212      -6.3374      2.00000
    213      -6.2379      2.00000
    214      -6.2021      2.00000
    215      -6.1978      2.00000
    216      -6.1785      2.00000
    217      -6.1366      2.00000
    218      -5.8057      2.00000
    219      -5.7681      2.00000
    220      -5.6680      2.00000
    221      -5.5636      2.00000
    222      -5.5485      2.00000
    223      -5.5288      2.00000
    224      -5.4671      2.00000
    225      -5.4609      2.00000
    226      -5.4440      2.00000
    227      -5.4413      2.00000
    228      -5.4049      2.00000
    229      -5.3671      2.00000
    230      -5.3504      2.00000
    231      -5.2900      2.00000
    232      -5.2085      2.00000
    233      -5.0766      2.00000
    234      -5.0551      2.00000
    235      -5.0231      2.00000
    236      -4.9788      2.00000
    237      -4.9471      2.00000
    238      -4.9363      2.00000
    239      -4.8331      2.00000
    240      -4.7695      2.00000
    241      -4.7436      2.00000
    242      -4.7027      2.00000
    243      -4.7022      2.00000
    244      -4.6577      2.00000
    245      -4.6158      2.00000
    246      -4.6040      2.00000
    247      -4.5933      2.00000
    248      -4.5605      2.00000
    249      -4.5263      2.00000
    250      -4.5071      2.00000
    251      -4.4894      2.00000
    252      -4.4285      2.00000
    253      -4.3827      2.00000
    254      -4.3787      2.00000
    255      -4.3280      2.00000
    256      -4.2593      2.00000
    257      -4.2497      2.00000
    258      -4.2308      2.00000
    259      -4.2032      2.00000
    260      -3.9904      2.00000
    261      -3.8237      2.00000
    262      -3.7023      2.00000
    263      -3.6230      2.00000
    264      -3.6006      2.00000
    265      -3.5598      2.00000
    266      -3.3224      2.00000
    267      -3.2976      2.00000
    268      -3.2377      2.00000
    269      -2.8771      2.00000
    270      -2.8087      2.00000
    271      -2.7892      2.00000
    272      -2.7640      2.00000
    273      -2.5856      2.00000
    274      -2.5772      2.00000
    275      -2.5376      1.99997
    276      -2.5077      1.99924
    277      -2.4724      1.98225
    278      -2.4575      1.94865
    279      -2.4127      1.50502
    280      -2.3975      1.19857
    281      -2.3921      1.07890
    282      -2.3782      0.76921
    283      -1.5528      0.00000
    284      -1.4518      0.00000
    285      -1.3362      0.00000
    286      -1.2424      0.00000
    287      -0.1375      0.00000
    288      -0.0874      0.00000
    289       0.1893      0.00000
    290       0.3146      0.00000
    291       0.4563      0.00000
    292       0.5888      0.00000
    293       0.6314      0.00000
    294       0.7139      0.00000
    295       1.0140      0.00000
    296       1.1518      0.00000
    297       1.1630      0.00000
    298       1.1642      0.00000
    299       1.2743      0.00000
    300       1.2783      0.00000
    301       1.5319      0.00000
    302       1.5691      0.00000
    303       1.6560      0.00000
    304       1.8468      0.00000
    305       1.8489      0.00000
    306       1.9868      0.00000
    307       2.0910      0.00000
    308       2.1270      0.00000
    309       2.1513      0.00000
    310       2.1782      0.00000
    311       2.2696      0.00000
    312       2.2773      0.00000
    313       2.2821      0.00000
    314       2.4115      0.00000
    315       2.4145      0.00000
    316       2.5100      0.00000
    317       2.5969      0.00000
    318       2.6360      0.00000
    319       2.6697      0.00000
    320       2.6731      0.00000
    321       2.7800      0.00000
    322       2.8353      0.00000
    323       2.9178      0.00000
    324       2.9405      0.00000
    325       2.9757      0.00000
    326       2.9880      0.00000
    327       3.0469      0.00000
    328       3.0972      0.00000
    329       3.1169      0.00000
    330       3.1735      0.00000
    331       3.1862      0.00000
    332       3.1899      0.00000
    333       3.2572      0.00000
    334       3.2900      0.00000
    335       3.3222      0.00000
    336       3.3291      0.00000
    337       3.3971      0.00000
    338       3.4195      0.00000
    339       3.4336      0.00000
    340       3.4372      0.00000
    341       3.5564      0.00000
    342       3.5587      0.00000
    343       3.6289      0.00000
    344       3.6639      0.00000
    345       3.6765      0.00000
    346       3.7066      0.00000
    347       3.7362      0.00000
    348       3.7551      0.00000
    349       3.7959      0.00000
    350       3.8622      0.00000
    351       3.8943      0.00000
    352       3.9098      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.653  -0.350  -0.000  -0.008  -0.001  -0.000  -0.008  -0.001
 -0.350  -1.828  -0.000  -0.011  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000 -17.351   0.000   0.000 -17.083   0.000   0.000
 -0.008  -0.011   0.000 -17.358  -0.003   0.000 -17.090  -0.003
 -0.001  -0.000   0.000  -0.003 -17.360   0.000  -0.003 -17.092
 -0.000  -0.000 -17.083   0.000   0.000 -16.812   0.000   0.000
 -0.008  -0.010   0.000 -17.090  -0.003   0.000 -16.820  -0.003
 -0.001  -0.000   0.000  -0.003 -17.092   0.000  -0.003 -16.821
  0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
  0.000   0.000  -0.009  -0.000   0.000  -0.009  -0.000   0.000
 -0.001  -0.000   0.000  -0.012   0.001   0.000  -0.011   0.001
 -0.003  -0.001   0.000  -0.001  -0.010   0.000  -0.001  -0.009
 -0.004  -0.001   0.000  -0.000  -0.001   0.000  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.000  -0.161   0.000   0.000   0.164  -0.000   0.000   0.000   0.001   0.002   0.003
 -0.004   0.251   0.000   0.352  -0.030   0.000  -0.259   0.027   0.000   0.000  -0.001  -0.014  -0.013
  0.000   0.000   4.015   0.000   0.000  -1.959   0.000   0.000  -0.040   0.078   0.000   0.000   0.000
 -0.161   0.352   0.000   3.268  -0.453   0.000  -1.315   0.407   0.000   0.000   0.098  -0.045  -0.024
  0.000  -0.030   0.000  -0.453   2.983   0.000   0.407  -1.047   0.000   0.000  -0.025   0.021   0.044
  0.000   0.000  -1.959   0.000   0.000   1.917   0.000   0.000   0.035  -0.055   0.000   0.000   0.000
  0.164  -0.259   0.000  -1.315   0.407   0.000   1.371  -0.363   0.000   0.000  -0.068   0.040   0.022
 -0.000   0.027   0.000   0.407  -1.047   0.000  -0.363   1.119   0.000   0.000   0.021  -0.004  -0.038
  0.000   0.000  -0.040   0.000   0.000   0.035   0.000   0.000   0.009  -0.002   0.000   0.000   0.000
  0.000   0.000   0.078   0.000   0.000  -0.055   0.000   0.000  -0.002   0.011   0.000   0.000   0.000
  0.001  -0.001   0.000   0.098  -0.025   0.000  -0.068   0.021   0.000   0.000   0.008  -0.002   0.000
  0.002  -0.014   0.000  -0.045   0.021   0.000   0.040  -0.004   0.000   0.000  -0.002   0.004  -0.000
  0.003  -0.013   0.000  -0.024   0.044   0.000   0.022  -0.038   0.000   0.000   0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193209
  Edisp (eV):   -9.43868

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  111783.59042111254.42711************    -0.00000    -0.00000   243.90523
  Hartree120913.88557120753.12167************    -0.00000    -0.00000   227.64126
  E(xc)   -2502.51010 -2504.77263 -2500.51674     0.00000    -0.00000     0.76215
  Local  ************************225729.17418     0.00000    -0.00000  -471.83906
  n-local  -662.49378  -667.75684  -676.64833    -0.00000     0.00000    -3.04517
  augment   149.98921   160.93195   157.42529    -0.00000    -0.00000     0.11799
  Kinetic 10164.95596 10316.88861 10217.67139    -0.00000     0.00000     2.50637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.41493   -11.24972    -8.27058    -0.00000     0.00000     0.09955
  -------------------------------------------------------------------------------------
  Total      14.44510     9.26193     4.81450     0.00000     0.00000     0.14834
  in kB       6.28134     4.02748     2.09355     0.00000     0.00000     0.06450
  external pressure =        4.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.107E+03 0.212E-11 0.647E+03   -.107E+03 0.887E-14 -.651E+03   -.420E-01 0.000E+00 0.399E+01   0.973E-01 0.369E-12 0.142E+00
   -.617E+02 0.368E-12 0.928E+02   0.630E+02 -.802E-14 -.961E+02   -.115E+01 0.000E+00 0.289E+01   -.314E-01 0.453E-13 0.408E+00
   0.599E+02 -.480E+02 0.200E+02   -.606E+02 0.482E+02 -.247E+02   0.519E+00 -.233E-01 0.411E+01   0.550E-01 -.139E+00 0.618E+00
   0.599E+02 0.480E+02 0.200E+02   -.606E+02 -.482E+02 -.247E+02   0.519E+00 0.233E-01 0.411E+01   0.550E-01 0.139E+00 0.618E+00
   -.677E+02 0.935E-12 0.891E+02   0.679E+02 0.754E-14 -.930E+02   -.192E+00 0.000E+00 0.345E+01   -.189E-01 -.104E-12 0.491E+00
   0.945E+02 0.280E-11 0.646E+03   -.941E+02 0.151E-13 -.651E+03   -.144E+00 0.000E+00 0.434E+01   -.234E+00 -.808E-13 0.829E+00
   -.519E+02 -.841E+02 0.684E+03   0.526E+02 0.832E+02 -.689E+03   -.418E+00 0.572E+00 0.401E+01   -.259E+00 0.358E+00 0.479E+00
   -.519E+02 0.841E+02 0.684E+03   0.526E+02 -.832E+02 -.689E+03   -.418E+00 -.572E+00 0.401E+01   -.259E+00 -.358E+00 0.479E+00
   0.618E+00 -.339E+01 0.765E+02   -.372E+00 0.273E+01 -.788E+02   -.237E+00 0.920E+00 0.202E+01   0.120E-01 -.400E-01 0.851E-01
   0.618E+00 0.339E+01 0.765E+02   -.372E+00 -.273E+01 -.788E+02   -.237E+00 -.920E+00 0.202E+01   0.120E-01 0.400E-01 0.851E-01
   -.827E+01 -.523E+01 -.290E+03   0.801E+01 0.513E+01 0.286E+03   0.798E-01 0.767E-01 0.296E+01   0.231E-02 -.323E-01 0.547E-01
   -.827E+01 0.523E+01 -.290E+03   0.801E+01 -.513E+01 0.286E+03   0.798E-01 -.767E-01 0.296E+01   0.231E-02 0.323E-01 0.547E-01
   0.104E+02 0.150E-12 -.308E+03   -.114E+02 0.364E-14 0.306E+03   0.116E+01 0.000E+00 0.188E+01   -.269E-01 0.139E-12 0.732E-01
   0.185E+02 0.341E-13 -.305E+03   -.188E+02 0.706E-14 0.303E+03   0.589E+00 0.000E+00 0.200E+01   -.358E-01 -.299E-13 0.678E-01
   -.361E+01 0.719E+01 -.291E+03   0.289E+01 -.648E+01 0.287E+03   0.645E+00 -.401E+00 0.314E+01   -.185E-03 0.507E-03 0.543E-01
   -.361E+01 -.719E+01 -.291E+03   0.289E+01 0.648E+01 0.287E+03   0.645E+00 0.401E+00 0.314E+01   -.185E-03 -.507E-03 0.543E-01
   -.284E+01 0.580E+01 -.452E+03   0.259E+01 -.618E+01 0.447E+03   0.531E+00 0.505E+00 0.504E+01   -.846E-02 -.114E-01 0.276E+00
   -.284E+01 -.580E+01 -.452E+03   0.259E+01 0.618E+01 0.447E+03   0.531E+00 -.505E+00 0.504E+01   -.846E-02 0.114E-01 0.276E+00
   0.353E+01 -.543E+01 -.438E+03   -.253E+01 0.627E+01 0.432E+03   -.929E+00 -.803E+00 0.793E+01   -.351E-01 -.956E-01 0.269E+00
   0.353E+01 0.543E+01 -.438E+03   -.253E+01 -.627E+01 0.432E+03   -.929E+00 0.803E+00 0.793E+01   -.351E-01 0.956E-01 0.269E+00
   0.147E+02 -.749E+01 0.772E+03   -.148E+02 0.565E+01 -.779E+03   -.326E+00 0.198E+01 0.657E+01   -.276E-01 0.191E+00 -.293E-02
   0.147E+02 0.749E+01 0.772E+03   -.148E+02 -.565E+01 -.779E+03   -.326E+00 -.198E+01 0.657E+01   -.276E-01 -.191E+00 -.293E-02
   -.729E+01 0.755E+01 0.779E+03   0.625E+01 -.775E+01 -.783E+03   0.118E+01 -.256E+00 0.316E+01   0.178E-01 0.210E+00 0.453E+00
   -.729E+01 -.755E+01 0.779E+03   0.625E+01 0.775E+01 -.783E+03   0.118E+01 0.256E+00 0.316E+01   0.178E-01 -.210E+00 0.453E+00
   0.740E+02 -.742E-12 -.215E+00   -.742E+02 0.156E-13 -.812E+00   0.221E+00 0.000E+00 0.473E+00   -.101E-01 0.163E-12 0.311E+00
   -.776E+02 0.260E-11 -.384E+03   0.778E+02 -.153E-13 0.384E+03   -.249E+00 0.000E+00 0.640E+00   0.322E-01 0.146E-12 0.276E+00
   -.291E+02 -.850E+02 -.168E+03   0.295E+02 0.854E+02 0.166E+03   -.362E+00 -.274E+00 0.874E+00   -.310E-01 -.519E-01 0.404E+00
   -.291E+02 0.850E+02 -.168E+03   0.295E+02 -.854E+02 0.166E+03   -.362E+00 0.274E+00 0.874E+00   -.310E-01 0.519E-01 0.404E+00
   -.352E+02 0.653E-13 0.453E+03   0.354E+02 0.680E-17 -.455E+03   -.238E+00 0.000E+00 0.165E+01   0.147E+00 -.177E-12 0.489E+00
   0.519E+02 -.741E-13 0.836E+03   -.521E+02 -.711E-14 -.838E+03   0.406E+00 0.000E+00 0.132E+01   -.127E+00 -.116E-12 0.264E+00
   0.135E+02 -.864E+02 0.617E+03   -.139E+02 0.863E+02 -.619E+03   0.259E+00 -.314E-01 0.153E+01   0.707E-01 0.200E+00 0.308E+00
   0.135E+02 0.864E+02 0.617E+03   -.139E+02 -.863E+02 -.619E+03   0.259E+00 0.314E-01 0.153E+01   0.707E-01 -.200E+00 0.308E+00
   -.716E+02 -.216E+03 -.673E+03   0.811E+02 0.251E+03 0.685E+03   -.971E+01 -.358E+02 -.120E+02   -.197E-01 -.603E-01 0.245E+00
   -.716E+02 0.216E+03 -.673E+03   0.811E+02 -.251E+03 0.685E+03   -.971E+01 0.358E+02 -.120E+02   -.197E-01 0.603E-01 0.245E+00
   -.832E+02 0.218E+03 -.668E+03   0.945E+02 -.253E+03 0.679E+03   -.114E+02 0.355E+02 -.111E+02   -.259E-02 -.480E-01 0.220E+00
   -.832E+02 -.218E+03 -.668E+03   0.945E+02 0.253E+03 0.679E+03   -.114E+02 -.355E+02 -.111E+02   -.259E-02 0.480E-01 0.220E+00
   0.229E+03 -.321E+01 -.607E+03   -.269E+03 0.102E+02 0.613E+03   0.398E+02 -.709E+01 -.686E+01   0.120E-02 0.352E-01 0.275E+00
   0.229E+03 0.321E+01 -.607E+03   -.269E+03 -.102E+02 0.613E+03   0.398E+02 0.709E+01 -.686E+01   0.120E-02 -.352E-01 0.275E+00
   -.945E+02 -.177E+03 -.652E+03   0.113E+03 0.207E+03 0.663E+03   -.185E+02 -.299E+02 -.112E+02   -.531E-01 0.173E-01 0.297E+00
   -.945E+02 0.177E+03 -.652E+03   0.113E+03 -.207E+03 0.663E+03   -.185E+02 0.299E+02 -.112E+02   -.531E-01 -.173E-01 0.297E+00
   -.868E+02 0.166E+03 -.661E+03   0.105E+03 -.194E+03 0.674E+03   -.183E+02 0.282E+02 -.130E+02   -.783E-01 -.859E-01 0.285E+00
   -.868E+02 -.166E+03 -.661E+03   0.105E+03 0.194E+03 0.674E+03   -.183E+02 -.282E+02 -.130E+02   -.783E-01 0.859E-01 0.285E+00
   0.212E+03 0.554E+01 -.607E+03   -.248E+03 -.127E+02 0.614E+03   0.369E+02 0.730E+01 -.761E+01   -.133E-01 -.134E+00 0.274E+00
   0.212E+03 -.554E+01 -.607E+03   -.248E+03 0.127E+02 0.614E+03   0.369E+02 -.730E+01 -.761E+01   -.133E-01 0.134E+00 0.274E+00
   -.259E+02 -.417E+02 0.906E+02   0.296E+02 0.462E+02 -.141E+03   -.371E+01 -.449E+01 0.500E+02   0.244E-01 -.469E-01 0.303E+00
   -.259E+02 0.417E+02 0.906E+02   0.296E+02 -.462E+02 -.141E+03   -.371E+01 0.449E+01 0.500E+02   0.244E-01 0.469E-01 0.303E+00
   -.222E+02 0.884E+01 0.131E+03   0.275E+02 -.987E+01 -.186E+03   -.528E+01 0.112E+01 0.543E+02   -.236E-01 -.970E-01 0.304E+00
   -.222E+02 -.884E+01 0.131E+03   0.275E+02 0.987E+01 -.186E+03   -.528E+01 -.112E+01 0.543E+02   -.236E-01 0.970E-01 0.304E+00
   0.646E+02 0.899E-12 -.672E+03   -.365E+02 0.121E-13 0.680E+03   -.281E+02 0.000E+00 -.814E+01   0.544E-01 -.861E-14 0.423E+00
   -.188E+01 0.625E+02 -.559E+01   0.623E+01 -.280E+02 0.107E+02   -.413E+01 -.340E+02 -.513E+01   0.398E-01 -.944E-01 0.271E+00
   -.188E+01 -.625E+02 -.559E+01   0.623E+01 0.280E+02 0.107E+02   -.413E+01 0.340E+02 -.513E+01   0.398E-01 0.944E-01 0.271E+00
   -.110E+03 -.320E+02 -.795E+03   0.128E+03 0.243E+02 0.822E+03   -.181E+02 0.786E+01 -.272E+02   -.850E-02 -.374E-01 0.195E+00
   -.110E+03 0.320E+02 -.795E+03   0.128E+03 -.243E+02 0.822E+03   -.181E+02 -.786E+01 -.272E+02   -.850E-02 0.374E-01 0.195E+00
   -.715E+02 0.197E+02 -.795E+03   0.710E+02 -.676E+01 0.825E+03   0.549E+00 -.132E+02 -.311E+02   -.337E-02 -.328E-01 0.153E+00
   -.715E+02 -.197E+02 -.795E+03   0.710E+02 0.676E+01 0.825E+03   0.549E+00 0.132E+02 -.311E+02   -.337E-02 0.328E-01 0.153E+00
   0.126E+02 0.281E+02 -.788E+01   -.284E+02 -.543E+01 -.167E+02   0.157E+02 -.225E+02 0.242E+02   -.110E-01 -.973E-01 0.263E+00
   0.126E+02 -.281E+02 -.788E+01   -.284E+02 0.543E+01 -.167E+02   0.157E+02 0.225E+02 0.242E+02   -.110E-01 0.973E-01 0.263E+00
   -.188E+02 -.107E-11 0.676E+03   -.756E+01 0.113E-13 -.716E+03   0.265E+02 0.000E+00 0.391E+02   -.868E-01 -.758E-13 0.174E+00
   0.107E+03 -.218E+03 0.993E+03   -.131E+03 0.255E+03 -.102E+04   0.243E+02 -.371E+02 0.228E+02   -.210E+00 0.450E+00 -.817E-02
   0.107E+03 0.218E+03 0.993E+03   -.131E+03 -.255E+03 -.102E+04   0.243E+02 0.371E+02 0.228E+02   -.210E+00 -.450E+00 -.817E-02
   0.135E+03 0.249E+03 0.946E+03   -.163E+03 -.290E+03 -.963E+03   0.269E+02 0.401E+02 0.169E+02   0.172E+00 0.254E+00 0.556E-01
   0.135E+03 -.249E+03 0.946E+03   -.163E+03 0.290E+03 -.963E+03   0.269E+02 -.401E+02 0.169E+02   0.172E+00 -.254E+00 0.556E-01
   -.247E+03 0.186E+02 0.976E+03   0.294E+03 -.250E+02 -.997E+03   -.455E+02 0.624E+01 0.209E+02   -.253E+00 0.233E+00 0.607E-01
   -.247E+03 -.186E+02 0.976E+03   0.294E+03 0.250E+02 -.997E+03   -.455E+02 -.624E+01 0.209E+02   -.253E+00 -.233E+00 0.607E-01
   0.131E+03 -.207E+03 0.992E+03   -.149E+03 0.246E+03 -.102E+04   0.180E+02 -.394E+02 0.244E+02   0.588E-01 0.800E-01 0.613E-01
   0.131E+03 0.207E+03 0.992E+03   -.149E+03 -.246E+03 -.102E+04   0.180E+02 0.394E+02 0.244E+02   0.588E-01 -.800E-01 0.613E-01
   0.955E+02 0.218E+03 0.998E+03   -.110E+03 -.259E+03 -.102E+04   0.150E+02 0.405E+02 0.239E+02   -.147E+00 -.675E-01 -.557E-01
   0.955E+02 -.218E+03 0.998E+03   -.110E+03 0.259E+03 -.102E+04   0.150E+02 -.405E+02 0.239E+02   -.147E+00 0.675E-01 -.557E-01
   -.249E+03 0.210E+01 0.922E+03   0.292E+03 0.237E+01 -.938E+03   -.430E+02 -.469E+01 0.162E+02   0.432E+00 0.213E+00 0.832E-01
   -.249E+03 -.210E+01 0.922E+03   0.292E+03 -.237E+01 -.938E+03   -.430E+02 0.469E+01 0.162E+02   0.432E+00 -.213E+00 0.832E-01
   0.679E+01 -.651E+02 0.301E+03   -.449E+01 0.747E+02 -.270E+03   -.224E+01 -.941E+01 -.320E+02   0.595E-02 0.143E+00 0.968E-01
   0.679E+01 0.651E+02 0.301E+03   -.449E+01 -.747E+02 -.270E+03   -.224E+01 0.941E+01 -.320E+02   0.595E-02 -.143E+00 0.968E-01
   0.689E+02 0.349E+02 0.289E+03   -.750E+02 -.370E+02 -.252E+03   0.613E+01 0.195E+01 -.383E+02   -.648E-01 0.137E+00 0.683E+00
   0.689E+02 -.349E+02 0.289E+03   -.750E+02 0.370E+02 -.252E+03   0.613E+01 -.195E+01 -.383E+02   -.648E-01 -.137E+00 0.683E+00
   0.116E+02 -.133E-11 -.923E+03   -.434E+02 0.210E-13 0.904E+03   0.320E+02 0.000E+00 0.183E+02   -.207E+00 0.183E-13 0.640E-01
   0.444E+02 -.156E-11 -.712E+03   -.174E+02 -.566E-14 0.704E+03   -.268E+02 0.000E+00 0.705E+01   0.579E-01 0.301E-12 0.413E+00
   -.732E+01 0.262E-12 -.922E+03   -.265E+02 -.238E-13 0.907E+03   0.339E+02 0.000E+00 0.146E+02   -.152E+00 0.511E-12 0.114E+00
   -.182E+02 0.414E+02 0.384E+03   -.709E-01 -.144E+02 -.388E+03   0.185E+02 -.273E+02 0.399E+01   -.731E-01 0.112E+00 0.290E+00
   -.182E+02 -.414E+02 0.384E+03   -.709E-01 0.144E+02 -.388E+03   0.185E+02 0.273E+02 0.399E+01   -.731E-01 -.112E+00 0.290E+00
   0.382E+02 0.162E+02 -.895E+03   -.338E+02 -.379E+02 0.872E+03   -.411E+01 0.215E+02 0.228E+02   0.105E+00 0.126E+00 0.120E+00
   0.382E+02 -.162E+02 -.895E+03   -.338E+02 0.379E+02 0.872E+03   -.411E+01 -.215E+02 0.228E+02   0.105E+00 -.126E+00 0.120E+00
   0.106E+02 -.539E+01 -.894E+03   0.128E+01 0.282E+02 0.877E+03   -.119E+02 -.228E+02 0.177E+02   0.141E+00 -.210E+00 0.119E+00
   0.106E+02 0.539E+01 -.894E+03   0.128E+01 -.282E+02 0.877E+03   -.119E+02 0.228E+02 0.177E+02   0.141E+00 0.210E+00 0.119E+00
   -.513E+02 0.348E+02 0.436E+03   0.586E+02 -.122E+02 -.418E+03   -.754E+01 -.228E+02 -.180E+02   0.203E+00 0.135E+00 0.360E+00
   -.513E+02 -.348E+02 0.436E+03   0.586E+02 0.122E+02 -.418E+03   -.754E+01 0.228E+02 -.180E+02   0.203E+00 -.135E+00 0.360E+00
   0.725E+02 -.666E-12 -.218E+03   -.558E+02 -.245E-14 0.233E+03   -.165E+02 0.000E+00 -.151E+02   0.322E-01 0.109E-12 0.408E+00
   0.254E+02 0.127E-12 -.173E+02   -.259E+02 0.137E-14 0.120E+02   0.666E+00 0.000E+00 0.551E+01   0.385E-02 0.115E-13 0.557E-01
   0.871E+02 -.611E-13 -.146E+03   -.955E+02 0.260E-15 0.150E+03   0.790E+01 0.000E+00 -.331E+01   0.306E-01 -.310E-14 0.490E-01
   0.366E+02 0.294E+02 0.682E+02   -.408E+02 -.313E+02 -.727E+02   0.396E+01 0.171E+01 0.429E+01   0.105E-01 -.189E-01 0.478E-01
   0.366E+02 -.294E+02 0.682E+02   -.408E+02 0.313E+02 -.727E+02   0.396E+01 -.171E+01 0.429E+01   0.105E-01 0.189E-01 0.478E-01
   -.223E+02 0.763E+02 -.490E+02   0.246E+02 -.833E+02 0.530E+02   -.223E+01 0.687E+01 -.391E+01   0.551E-02 -.956E-02 0.409E-01
   -.223E+02 -.763E+02 -.490E+02   0.246E+02 0.833E+02 0.530E+02   -.223E+01 -.687E+01 -.391E+01   0.551E-02 0.956E-02 0.409E-01
   -.413E+02 -.193E+02 -.479E+02   0.440E+02 0.198E+02 0.435E+02   -.279E+01 -.532E+00 0.452E+01   -.275E-03 -.649E-02 0.406E-01
   -.413E+02 0.193E+02 -.479E+02   0.440E+02 -.198E+02 0.435E+02   -.279E+01 0.532E+00 0.452E+01   -.275E-03 0.649E-02 0.406E-01
   0.254E+02 -.400E+02 -.101E+03   -.314E+02 0.435E+02 0.993E+02   0.608E+01 -.371E+01 0.180E+01   -.626E-02 -.237E-02 0.355E-01
   0.254E+02 0.400E+02 -.101E+03   -.314E+02 -.435E+02 0.993E+02   0.608E+01 0.371E+01 0.180E+01   -.626E-02 0.237E-02 0.355E-01
   -.664E+02 0.242E+02 -.605E+02   0.726E+02 -.255E+02 0.559E+02   -.629E+01 0.126E+01 0.472E+01   0.426E-02 -.739E-02 0.306E-01
   -.664E+02 -.242E+02 -.605E+02   0.726E+02 0.255E+02 0.559E+02   -.629E+01 -.126E+01 0.472E+01   0.426E-02 0.739E-02 0.306E-01
   0.219E+02 0.452E+02 -.828E+02   -.269E+02 -.492E+02 0.800E+02   0.516E+01 0.431E+01 0.297E+01   -.696E-02 -.800E-02 0.306E-01
   0.219E+02 -.452E+02 -.828E+02   -.269E+02 0.492E+02 0.800E+02   0.516E+01 -.431E+01 0.297E+01   -.696E-02 0.800E-02 0.306E-01
   -.201E+01 0.797E+02 0.967E+01   0.300E+01 -.875E+02 -.109E+02   -.939E+00 0.774E+01 0.116E+01   -.110E-02 -.132E-01 0.430E-01
   -.201E+01 -.797E+02 0.967E+01   0.300E+01 0.875E+02 -.109E+02   -.939E+00 -.774E+01 0.116E+01   -.110E-02 0.132E-01 0.430E-01
   -.241E+02 -.139E+02 -.869E+02   0.279E+02 0.158E+02 0.941E+02   -.374E+01 -.185E+01 -.726E+01   -.149E-02 -.158E-01 0.442E-01
   -.241E+02 0.139E+02 -.869E+02   0.279E+02 -.158E+02 0.941E+02   -.374E+01 0.185E+01 -.726E+01   -.149E-02 0.158E-01 0.442E-01
   0.228E+02 -.274E-12 0.410E+01   -.257E+02 0.299E-14 0.372E+01   0.291E+01 0.000E+00 -.766E+01   -.110E-01 -.572E-15 0.363E-01
   -.803E+02 0.506E-12 0.116E+03   0.883E+02 0.212E-14 -.116E+03   -.810E+01 0.000E+00 0.403E+00   -.818E-02 -.154E-13 0.315E-01
   -.105E+02 0.255E-12 -.232E+03   0.114E+02 0.179E-14 0.241E+03   -.824E+00 0.000E+00 -.839E+01   -.259E-01 -.519E-14 -.166E-01
   -.809E+02 0.797E-14 -.116E+03   0.879E+02 0.471E-14 0.112E+03   -.717E+01 0.000E+00 0.364E+01   -.151E-01 0.126E-14 0.147E-01
   0.186E+02 -.916E-13 -.629E+02   -.191E+02 0.194E-15 0.611E+02   0.553E+00 0.000E+00 0.188E+01   0.754E-02 0.325E-13 0.634E-01
   -.232E+02 -.196E-12 -.232E+03   0.252E+02 -.117E-14 0.241E+03   -.190E+01 0.000E+00 -.833E+01   -.190E-01 0.643E-13 -.600E-02
   0.804E+02 0.165E-12 -.174E+03   -.878E+02 -.985E-15 0.180E+03   0.694E+01 0.000E+00 -.498E+01   0.294E-01 0.330E-13 0.448E-01
   -.810E+02 -.136E-12 -.102E+03   0.875E+02 -.236E-14 0.980E+02   -.674E+01 0.000E+00 0.438E+01   -.105E-01 0.566E-13 0.236E-01
   -.598E+02 0.245E+02 -.329E+01   0.658E+02 -.262E+02 0.808E+01   -.601E+01 0.183E+01 -.486E+01   -.154E-01 0.153E-01 0.566E-01
   -.598E+02 -.245E+02 -.329E+01   0.658E+02 0.262E+02 0.808E+01   -.601E+01 -.183E+01 -.486E+01   -.154E-01 -.153E-01 0.566E-01
   0.429E+01 0.549E+02 0.136E+03   -.490E+01 -.601E+02 -.141E+03   0.593E+00 0.528E+01 0.472E+01   -.156E-01 0.149E-01 0.449E-01
   0.429E+01 -.549E+02 0.136E+03   -.490E+01 0.601E+02 -.141E+03   0.593E+00 -.528E+01 0.472E+01   -.156E-01 -.149E-01 0.449E-01
   0.671E+02 -.124E+02 -.201E+03   -.734E+02 0.134E+02 0.207E+03   0.628E+01 -.108E+01 -.526E+01   0.199E-01 0.886E-02 -.414E-02
   0.671E+02 0.124E+02 -.201E+03   -.734E+02 -.134E+02 0.207E+03   0.628E+01 0.108E+01 -.526E+01   0.199E-01 -.886E-02 -.414E-02
   -.421E+02 -.567E+02 -.164E+03   0.466E+02 0.621E+02 0.165E+03   -.461E+01 -.553E+01 -.589E+00   0.122E-01 0.179E-01 0.122E-01
   -.421E+02 0.567E+02 -.164E+03   0.466E+02 -.621E+02 0.165E+03   -.461E+01 0.553E+01 -.589E+00   0.122E-01 -.179E-01 0.122E-01
   0.747E+02 0.155E+02 -.181E+03   -.819E+02 -.165E+02 0.184E+03   0.740E+01 0.112E+01 -.298E+01   0.270E-01 -.176E-01 0.756E-03
   0.747E+02 -.155E+02 -.181E+03   -.819E+02 0.165E+02 0.184E+03   0.740E+01 -.112E+01 -.298E+01   0.270E-01 0.176E-01 0.756E-03
   -.381E+02 0.604E+02 -.173E+03   0.420E+02 -.657E+02 0.175E+03   -.404E+01 0.560E+01 -.171E+01   0.189E-01 -.259E-01 0.417E-02
   -.381E+02 -.604E+02 -.173E+03   0.420E+02 0.657E+02 0.175E+03   -.404E+01 -.560E+01 -.171E+01   0.189E-01 0.259E-01 0.417E-02
   -.738E+01 0.851E+02 0.772E+02   0.706E+01 -.929E+02 -.769E+02   0.417E+00 0.784E+01 -.330E+00   0.310E-01 0.101E-01 0.640E-01
   -.738E+01 -.851E+02 0.772E+02   0.706E+01 0.929E+02 -.769E+02   0.417E+00 -.784E+01 -.330E+00   0.310E-01 -.101E-01 0.640E-01
   0.706E+01 -.898E+01 0.152E+03   -.984E+01 0.103E+02 -.158E+03   0.263E+01 -.139E+01 0.614E+01   0.700E-01 0.359E-01 0.756E-01
   0.706E+01 0.898E+01 0.152E+03   -.984E+01 -.103E+02 -.158E+03   0.263E+01 0.139E+01 0.614E+01   0.700E-01 -.359E-01 0.756E-01
   -.182E+02 -.159E-13 0.423E+02   0.209E+02 -.538E-14 -.471E+02   -.267E+01 0.000E+00 0.467E+01   0.690E-02 0.676E-14 0.722E-01
   0.840E+02 -.450E-12 -.286E+02   -.926E+02 0.128E-14 0.277E+02   0.830E+01 0.000E+00 0.821E+00   0.526E-02 0.115E-13 0.653E-01
 -----------------------------------------------------------------------------------------------
   -.233E+02 0.444E-10 -.348E+03   0.497E-12 0.564E-12 0.481E-11   0.235E+02 0.000E+00 0.326E+03   -.169E+00 0.155E-11 0.224E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.32155      8.02780      2.66898        -0.212405      0.000000     -0.159956
      4.74407      8.02780      5.07241         0.065143      0.000000      0.131666
      5.56300     12.96467      4.88231        -0.012738     -0.027500      0.077036
      5.56300      3.09093      4.88231        -0.012738      0.027500      0.077036
      0.07606      0.00000      5.00807         0.075363      0.000000      0.213722
      3.70733      0.00000      2.68212        -0.003133      0.000000     -0.014807
      2.80298      5.00791      2.75184         0.007599      0.060698     -0.064480
      2.80298     11.04769      2.75184         0.007599     -0.060698     -0.064480
      8.98753     11.95804      3.95431         0.004844      0.229943     -0.116861
      8.98753      4.09756      3.95431         0.004844     -0.229943     -0.116861
      1.24186     11.92612      8.74090        -0.170370     -0.100096     -0.273443
      1.24186      4.12948      8.74090        -0.170370      0.100096     -0.273443
      8.31537      0.00000      9.00296         0.140426      0.000000     -0.368755
      3.52158      8.02780      8.96036         0.161539      0.000000     -0.314871
      6.02139     12.15734      8.80240        -0.053917      0.320683     -0.319084
      6.02139      3.89826      8.80240        -0.053917     -0.320683     -0.319084
      8.45720     13.35322      7.19821         0.266901      0.115184      0.181181
      8.45720      2.70238      7.19821         0.266901     -0.115184      0.181181
      3.73448     10.74076      7.17301         0.030359     -0.083587      1.655552
      3.73448      5.31484      7.17301         0.030359      0.083587      1.655552
      9.51239      5.34937      1.13139        -0.416200      0.308620     -0.691001
      9.51239     10.70623      1.13139        -0.416200     -0.308620     -0.691001
      4.68307      2.75265      1.21205         0.169472     -0.233030      0.332778
      4.68307     13.30295      1.21205         0.169472      0.233030      0.332778
      1.51194      8.02780      5.29156        -0.008491      0.000000     -0.249400
      7.63082      8.02780      6.71595         0.036463      0.000000      0.182869
      2.78939     14.23660      5.85395         0.032269      0.030319     -0.119188
      2.78939      1.81900      5.85395         0.032269     -0.030319     -0.119188
      6.89453      0.00000      3.64566        -0.035749      0.000000      0.032674
      0.71568      0.00000      2.23583         0.005381      0.000000     -0.225886
      5.68962      6.16264      3.00042        -0.018354     -0.046832     -0.068892
      5.68962      9.89296      3.00042        -0.018354      0.046832     -0.068892
      4.40496     11.92722      7.81342        -0.186472     -0.136675     -0.188717
      4.40496      4.12838      7.81342        -0.186472      0.136675     -0.188717
      9.14700     12.15116      7.78985        -0.111266      0.112870      0.024155
      9.14700      3.90444      7.78985        -0.111266     -0.112870      0.024155
      7.04241     13.31389      7.65590         0.043788     -0.082699     -0.201783
      7.04241      2.74171      7.65590         0.043788      0.082699     -0.201783
      9.09389     14.58446      7.82322        -0.192026      0.023525      0.033606
      9.09389      1.47114      7.82322        -0.192026     -0.023525      0.033606
      4.35351      9.51108      7.84456        -0.236896      0.057677     -0.230600
      4.35351      6.54452      7.84456        -0.236896     -0.057677     -0.230600
      2.29936     10.78759      7.62928         0.341079     -0.033489     -0.406957
      2.29936      5.26801      7.62928         0.341079      0.033489     -0.406957
      8.57235     13.42463      5.75750        -0.055295     -0.022697      0.159172
      8.57235      2.63097      5.75750        -0.055295      0.022697      0.159172
      3.88346     10.70483      5.75593         0.008142      0.007076     -0.665498
      3.88346      5.35077      5.75593         0.008142     -0.007076     -0.665498
      1.71410      8.02780      8.14513         0.122144      0.000000     -0.349548
      7.50687     10.83638      4.96621         0.293600      0.366357      0.321023
      7.50687      5.21922      4.96621         0.293600     -0.366357      0.321023
      1.95842     13.77596      8.51339        -0.137274      0.086515      0.167937
      1.95842      2.27964      8.51339        -0.137274     -0.086515      0.167937
      6.83098     10.33535      8.60259         0.011388     -0.212433     -0.144265
      6.83098      5.72025      8.60259         0.011388      0.212433     -0.144265
      0.76891     11.03269      5.21352        -0.001785      0.064874     -0.070483
      0.76891      5.02291      5.21352        -0.001785     -0.064874     -0.070483
      2.86111      8.02780      2.34170         0.096251      0.000000     -0.156416
      3.93260      3.88025      0.64370        -0.061355      0.236789     -0.062131
      3.93260     12.17535      0.64370        -0.061355     -0.236789     -0.062131
      8.71981      4.18873      0.74119        -0.498462     -0.563466      0.167761
      8.71981     11.86687      0.74119        -0.498462      0.563466      0.167761
      1.27961      5.16645      0.66196         0.842329      0.026208      0.094557
      1.27961     10.88915      0.66196         0.842329     -0.026208      0.094557
      8.95436      6.57854      0.53350        -0.137180      0.045687      0.444209
      8.95436      9.47706      0.53350        -0.137180     -0.045687      0.444209
      4.21857      1.48885      0.60279         0.089824      0.093790     -0.054175
      4.21857     14.56675      0.60279         0.089824     -0.093790     -0.054175
      6.13722      2.93069      0.92746        -0.092152     -0.006525      0.137975
      6.13722     13.12491      0.92746        -0.092152      0.006525      0.137975
      9.50628      5.48469      2.67954         0.070737      0.268717     -0.368785
      9.50628     10.57091      2.67954         0.070737     -0.268717     -0.368785
      4.45371      2.68424      2.72194        -0.106618      0.046053     -0.586388
      4.45371     13.37136      2.72194        -0.106618     -0.046053     -0.586388
      5.36726      8.02780     10.07648        -0.056601      0.000000     -0.135070
      6.46201      0.00000      8.34639         0.262662      0.000000     -0.365073
      0.65593      0.00000      9.93113        -0.065141      0.000000     -0.253165
      0.82016      2.69531      3.52201         0.228900     -0.110702     -0.009907
      0.82016     13.36029      3.52201         0.228900      0.110702     -0.009907
      5.44661     13.64537     10.04783         0.360139     -0.063791      0.111566
      5.44661      2.41023     10.04783         0.360139      0.063791      0.111566
      0.52870     10.42216      9.90995         0.187996     -0.127546      0.325813
      0.52870      5.63344      9.90995         0.187996      0.127546      0.325813
      7.55757      2.98377      3.09196         0.038341     -0.046049     -0.034891
      7.55757     13.07183      3.09196         0.038341      0.046049     -0.034891
      5.53432      0.00000      6.10782         0.217252      0.000000      0.209136
      1.58307      8.02780      7.10563         0.159728      0.000000      0.257683
      0.82509      8.02780      8.51862        -0.355877      0.000000      0.201954
      6.84070     10.52408      4.24973        -0.239129     -0.189157     -0.227006
      6.84070      5.53152      4.24973        -0.239129      0.189157     -0.227006
      7.76670     10.01327      5.42100         0.094513     -0.135611      0.117455
      7.76670      6.04233      5.42100         0.094513      0.135611      0.117455
      2.47008     13.88229      7.59597        -0.022373     -0.093465      0.103080
      2.47008      2.17331      7.59597        -0.022373      0.093465      0.103080
      1.12338     14.27199      8.26432         0.087334     -0.182668      0.172229
      1.12338      1.78361      8.26432         0.087334      0.182668      0.172229
      7.60877     10.18308      8.00895        -0.157261      0.047350      0.152616
      7.60877      5.87252      8.00895        -0.157261     -0.047350      0.152616
      6.12328      9.74834      8.18968         0.102707      0.282826      0.189963
      6.12328      6.30726      8.18968         0.102707     -0.282826      0.189963
      0.89656     10.06252      5.08942         0.035159     -0.087122     -0.025489
      0.89656      5.99308      5.08942         0.035159      0.087122     -0.025489
      1.20079     11.23490      6.06012         0.019929     -0.004452     -0.038157
      1.20079      4.82070      6.06012         0.019929      0.004452     -0.038157
      2.55990      8.02780      3.26618         0.018601      0.000000      0.201555
      3.84308      8.02780      2.34132        -0.132557      0.000000     -0.012275
      5.48742      8.02780     11.04119        -0.012227      0.000000      0.066384
      6.25644      8.02780      9.65250        -0.183631      0.000000      0.097703
      6.05079      0.00000      7.27610         0.094020      0.000000      0.148822
      0.89351      0.00000     10.86964        -0.000153      0.000000      0.241892
      5.68275      0.00000      8.90836        -0.403864      0.000000      0.332638
      1.49371      0.00000      9.41096        -0.214981      0.000000      0.252832
      1.56231      2.45333      4.12165        -0.084760      0.126985     -0.019410
      1.56231     13.60227      4.12165        -0.084760     -0.126985     -0.019410
      0.74816      1.92675      2.87148        -0.052027      0.082782      0.067890
      0.74816     14.12885      2.87148        -0.052027     -0.082782      0.067890
      4.71243     13.78086     10.67622        -0.009924     -0.047968      0.035370
      4.71243      2.27474     10.67622        -0.009924      0.047968      0.035370
      6.07745     14.42240     10.14606        -0.112544     -0.158585      0.066498
      6.07745      1.63320     10.14606        -0.112544      0.158585      0.066498
      9.23275     10.27678     10.28021         0.143034      0.068337     -0.056703
      9.23275      5.77882     10.28021         0.143034     -0.068337     -0.056703
      1.08815      9.61982     10.16128        -0.122648      0.260450     -0.068302
      1.08815      6.43578     10.16128        -0.122648     -0.260450     -0.068302
      7.50423      1.99964      3.13824         0.125305      0.059365      0.035400
      7.50423     14.05596      3.13824         0.125305     -0.059365      0.035400
      7.14925      3.17289      2.17835        -0.063738     -0.012472     -0.018966
      7.14925     12.88271      2.17835        -0.063738      0.012472     -0.018966
      6.03506      0.00000      5.19137         0.003667      0.000000     -0.029369
      4.56539      0.00000      6.00241        -0.339679      0.000000     -0.023459
 -----------------------------------------------------------------------------------
    total drift:                                0.012072      0.000000     -0.015312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -660.0662516583 eV

  energy  without entropy=     -659.9788906687  energy(sigma->0) =     -660.02257116
 
 d Force = 0.1000504E+00[-0.103E-01, 0.210E+00]  d Energy = 0.9892632E-01 0.112E-02
 d Force = 0.2444230E+03[ 0.246E+03, 0.243E+03]  d Ewald  = 0.2444308E+03-0.778E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.8245233E-01  (-0.2003356E+01)
 number of electron     559.9999834 magnetization 
 augmentation part       34.5253152 magnetization 

  free energy =  -0.650710192744E+03  energy without entropy=  -0.650622919670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1741269E+00  (-0.1489335E+00)
 number of electron     559.9999832 magnetization 
 augmentation part       34.2920531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0944
  0.0944

  free energy =  -0.650884319624E+03  energy without entropy=  -0.650832336563E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1207136E+00  (-0.2139883E+00)
 number of electron     559.9999834 magnetization 
 augmentation part       34.5531220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4619
  0.8650  0.0589

  free energy =  -0.650763605976E+03  energy without entropy=  -0.650685742122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.9250998E-01  (-0.1156127E+00)
 number of electron     559.9999839 magnetization 
 augmentation part       34.8272135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3740
  0.9791  0.0609  0.0819

  free energy =  -0.650856115956E+03  energy without entropy=  -0.650809029354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1081392E+00  (-0.6394577E-01)
 number of electron     559.9999834 magnetization 
 augmentation part       34.4956206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4747
  1.0759  0.6835  0.0606  0.0788

  free energy =  -0.650747976733E+03  energy without entropy=  -0.650662969923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1443572E-02  (-0.1312611E-01)
 number of electron     559.9999834 magnetization 
 augmentation part       34.5206389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6102
  1.6922  0.9679  0.2519  0.0605  0.0783

  free energy =  -0.650749420305E+03  energy without entropy=  -0.650664085159E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2894103E-02  (-0.4450914E-02)
 number of electron     559.9999834 magnetization 
 augmentation part       34.4869260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  2.0381  0.9972  0.5719  0.2355  0.0606  0.0781

  free energy =  -0.650746526202E+03  energy without entropy=  -0.650659348344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.4163523E-03  (-0.4523120E-03)
 number of electron     559.9999834 magnetization 
 augmentation part       34.4869260 magnetization 

  free energy =  -0.650746109850E+03  energy without entropy=  -0.650658444090E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.6240       2 -38.9664       3 -38.6149       4 -38.6149       5 -39.0312
       6 -37.3376       7 -37.5067       8 -37.5067       9 -42.2920      10 -42.2920
      11 -45.3305      12 -45.3305      13 -45.0487      14 -45.1210      15 -45.4110
      16 -45.4110      17-100.4612      18-100.4612      19-100.3393      20-100.3393
      21 -96.5353      22 -96.5353      23 -96.3771      24 -96.3771      25 -97.8117
      26 -97.7011      27 -97.4623      28 -97.4623      29 -96.9239      30 -95.6010
      31 -95.9061      32 -95.9061      33 -80.0371      34 -80.0371      35 -80.1808
      36 -80.1808      37 -80.1718      38 -80.1718      39 -80.1787      40 -80.1787
      41 -80.0621      42 -80.0621      43 -80.1542      44 -80.1542      45 -79.6961
      46 -79.6961      47 -79.5646      48 -79.5646      49 -80.1456      50 -78.6155
      51 -78.6155      52 -80.2015      53 -80.2015      54 -81.2389      55 -81.2389
      56 -79.1529      57 -79.1529      58 -77.4161      59 -76.3491      60 -76.3491
      61 -76.4029      62 -76.4029      63 -76.4478      64 -76.4478      65 -76.4135
      66 -76.4135      67 -76.3018      68 -76.3018      69 -76.4790      70 -76.4790
      71 -76.7700      72 -76.7700      73 -76.1254      74 -76.1254      75 -81.6351
      76 -79.5778      77 -81.5927      78 -78.3211      79 -78.3211      80 -81.7558
      81 -81.7558      82 -81.6853      83 -81.6853      84 -77.7523      85 -77.7523
      86 -79.4493      87 -42.4014      88 -44.2782      89 -41.2015      90 -41.2015
      91 -42.6059      92 -42.6059      93 -42.4120      94 -42.4120      95 -43.7464
      96 -43.7464      97 -44.5126      98 -44.5126      99 -44.2123     100 -44.2123
     101 -42.5729     102 -42.5729     103 -43.1683     104 -43.1683     105 -41.6415
     106 -41.2246     107 -45.3814     108 -45.1802     109 -41.4692     110 -45.3878
     111 -44.0938     112 -45.1568     113 -42.0952     114 -42.0952     115 -41.1629
     116 -41.1629     117 -45.4428     118 -45.4428     119 -44.6275     120 -44.6275
     121 -45.3112     122 -45.3112     123 -44.5019     124 -44.5019     125 -41.4707
     126 -41.4707     127 -40.2443     128 -40.2443     129 -41.7594     130 -43.0745
 
 
 
 E-fermi :  -2.3813     XC(G=0):  -4.2175     alpha+bet : -3.1975

 Fermi energy:        -2.3812921925

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7676      2.00000
      2     -31.7101      2.00000
      3     -31.3635      2.00000
      4     -31.3634      2.00000
      5     -30.3612      2.00000
      6     -30.2507      2.00000
      7     -30.2506      2.00000
      8     -30.0918      2.00000
      9     -28.8450      2.00000
     10     -28.8392      2.00000
     11     -28.7189      2.00000
     12     -28.7139      2.00000
     13     -26.2119      2.00000
     14     -26.1974      2.00000
     15     -26.1959      2.00000
     16     -26.1911      2.00000
     17     -26.0953      2.00000
     18     -26.0898      2.00000
     19     -25.7835      2.00000
     20     -25.7728      2.00000
     21     -25.1768      2.00000
     22     -25.1756      2.00000
     23     -24.9320      2.00000
     24     -24.9313      2.00000
     25     -24.8882      2.00000
     26     -24.8834      2.00000
     27     -24.7633      2.00000
     28     -24.7611      2.00000
     29     -24.7379      2.00000
     30     -24.6999      2.00000
     31     -24.6619      2.00000
     32     -24.6521      2.00000
     33     -24.6441      2.00000
     34     -24.5630      2.00000
     35     -24.5525      2.00000
     36     -24.4645      2.00000
     37     -24.4231      2.00000
     38     -24.3938      2.00000
     39     -24.3864      2.00000
     40     -24.3488      2.00000
     41     -23.8669      2.00000
     42     -23.8634      2.00000
     43     -23.5762      2.00000
     44     -23.2552      2.00000
     45     -23.2535      2.00000
     46     -22.9112      2.00000
     47     -22.9081      2.00000
     48     -22.3797      2.00000
     49     -22.3760      2.00000
     50     -22.1506      2.00000
     51     -21.0090      2.00000
     52     -21.0040      2.00000
     53     -20.9426      2.00000
     54     -20.9416      2.00000
     55     -20.9275      2.00000
     56     -20.8854      2.00000
     57     -20.8178      2.00000
     58     -20.8105      2.00000
     59     -20.7622      2.00000
     60     -20.7486      2.00000
     61     -20.5252      2.00000
     62     -20.5211      2.00000
     63     -17.5133      2.00000
     64     -17.1768      2.00000
     65     -17.1673      2.00000
     66     -17.0745      2.00000
     67     -16.6884      2.00000
     68     -15.8322      2.00000
     69     -15.7370      2.00000
     70     -15.6671      2.00000
     71     -15.3325      2.00000
     72     -15.2723      2.00000
     73     -15.2419      2.00000
     74     -15.0928      2.00000
     75     -15.0896      2.00000
     76     -15.0017      2.00000
     77     -14.9631      2.00000
     78     -14.9441      2.00000
     79     -14.9291      2.00000
     80     -14.8924      2.00000
     81     -14.8725      2.00000
     82     -14.8691      2.00000
     83     -14.8098      2.00000
     84     -14.7399      2.00000
     85     -14.7274      2.00000
     86     -14.5612      2.00000
     87     -14.1917      2.00000
     88     -14.1672      2.00000
     89     -14.1082      2.00000
     90     -14.1035      2.00000
     91     -13.9923      2.00000
     92     -13.9570      2.00000
     93     -13.9022      2.00000
     94     -13.8725      2.00000
     95     -13.8586      2.00000
     96     -13.7985      2.00000
     97     -13.7923      2.00000
     98     -13.7857      2.00000
     99     -13.7757      2.00000
    100     -13.7483      2.00000
    101     -13.7468      2.00000
    102     -13.6441      2.00000
    103     -13.6000      2.00000
    104     -13.5941      2.00000
    105     -13.3933      2.00000
    106     -13.3435      2.00000
    107     -12.7559      2.00000
    108     -12.7376      2.00000
    109     -12.6501      2.00000
    110     -12.5299      2.00000
    111     -12.4901      2.00000
    112     -12.4664      2.00000
    113     -12.4421      2.00000
    114     -12.2417      2.00000
    115     -12.2362      2.00000
    116     -12.1161      2.00000
    117     -11.9634      2.00000
    118     -11.9105      2.00000
    119     -11.9071      2.00000
    120     -11.8598      2.00000
    121     -11.8019      2.00000
    122     -11.5684      2.00000
    123     -11.5192      2.00000
    124     -11.3765      2.00000
    125     -11.3447      2.00000
    126     -11.2665      2.00000
    127     -11.2520      2.00000
    128     -11.1650      2.00000
    129     -11.1566      2.00000
    130     -11.0397      2.00000
    131     -11.0241      2.00000
    132     -11.0015      2.00000
    133     -10.9798      2.00000
    134     -10.8985      2.00000
    135     -10.8973      2.00000
    136     -10.7772      2.00000
    137     -10.6781      2.00000
    138     -10.5763      2.00000
    139     -10.5722      2.00000
    140     -10.5532      2.00000
    141     -10.3753      2.00000
    142     -10.3592      2.00000
    143     -10.3459      2.00000
    144     -10.2142      2.00000
    145     -10.2104      2.00000
    146     -10.0887      2.00000
    147      -9.8002      2.00000
    148      -9.7438      2.00000
    149      -9.4351      2.00000
    150      -9.4071      2.00000
    151      -9.3012      2.00000
    152      -9.2408      2.00000
    153      -9.1298      2.00000
    154      -9.0267      2.00000
    155      -8.9756      2.00000
    156      -8.9224      2.00000
    157      -8.8954      2.00000
    158      -8.8358      2.00000
    159      -8.7505      2.00000
    160      -8.7233      2.00000
    161      -8.6527      2.00000
    162      -8.5956      2.00000
    163      -8.5695      2.00000
    164      -8.5679      2.00000
    165      -8.5399      2.00000
    166      -8.5348      2.00000
    167      -8.4573      2.00000
    168      -8.4210      2.00000
    169      -8.4191      2.00000
    170      -8.3699      2.00000
    171      -8.3484      2.00000
    172      -8.3217      2.00000
    173      -8.2904      2.00000
    174      -8.2798      2.00000
    175      -8.2573      2.00000
    176      -8.2375      2.00000
    177      -8.2360      2.00000
    178      -8.1906      2.00000
    179      -8.1388      2.00000
    180      -8.0988      2.00000
    181      -8.0445      2.00000
    182      -8.0131      2.00000
    183      -8.0123      2.00000
    184      -7.8777      2.00000
    185      -7.8348      2.00000
    186      -7.8225      2.00000
    187      -7.7795      2.00000
    188      -7.7567      2.00000
    189      -7.7361      2.00000
    190      -7.7346      2.00000
    191      -7.6229      2.00000
    192      -7.5890      2.00000
    193      -7.5480      2.00000
    194      -7.4923      2.00000
    195      -7.4417      2.00000
    196      -7.4324      2.00000
    197      -7.4055      2.00000
    198      -7.3393      2.00000
    199      -7.3328      2.00000
    200      -7.0414      2.00000
    201      -6.9395      2.00000
    202      -6.9349      2.00000
    203      -6.7549      2.00000
    204      -6.6051      2.00000
    205      -6.5351      2.00000
    206      -6.5268      2.00000
    207      -6.4932      2.00000
    208      -6.4710      2.00000
    209      -6.4491      2.00000
    210      -6.3974      2.00000
    211      -6.3684      2.00000
    212      -6.3595      2.00000
    213      -6.2871      2.00000
    214      -6.2285      2.00000
    215      -6.2100      2.00000
    216      -6.1960      2.00000
    217      -6.1917      2.00000
    218      -5.7948      2.00000
    219      -5.7545      2.00000
    220      -5.6746      2.00000
    221      -5.5782      2.00000
    222      -5.5675      2.00000
    223      -5.5598      2.00000
    224      -5.4934      2.00000
    225      -5.4831      2.00000
    226      -5.4570      2.00000
    227      -5.4474      2.00000
    228      -5.4387      2.00000
    229      -5.3743      2.00000
    230      -5.3730      2.00000
    231      -5.3087      2.00000
    232      -5.1635      2.00000
    233      -5.0781      2.00000
    234      -5.0348      2.00000
    235      -5.0306      2.00000
    236      -5.0299      2.00000
    237      -4.9589      2.00000
    238      -4.9427      2.00000
    239      -4.8452      2.00000
    240      -4.7771      2.00000
    241      -4.7394      2.00000
    242      -4.7163      2.00000
    243      -4.6862      2.00000
    244      -4.6648      2.00000
    245      -4.5989      2.00000
    246      -4.5981      2.00000
    247      -4.5834      2.00000
    248      -4.5492      2.00000
    249      -4.5163      2.00000
    250      -4.4810      2.00000
    251      -4.4682      2.00000
    252      -4.4201      2.00000
    253      -4.4005      2.00000
    254      -4.3424      2.00000
    255      -4.2620      2.00000
    256      -4.2491      2.00000
    257      -4.2333      2.00000
    258      -4.2281      2.00000
    259      -4.2019      2.00000
    260      -3.9862      2.00000
    261      -3.8075      2.00000
    262      -3.7047      2.00000
    263      -3.6157      2.00000
    264      -3.6041      2.00000
    265      -3.5577      2.00000
    266      -3.3248      2.00000
    267      -3.2978      2.00000
    268      -3.2020      2.00000
    269      -2.8699      2.00000
    270      -2.7971      2.00000
    271      -2.7703      2.00000
    272      -2.7539      2.00000
    273      -2.6906      2.00000
    274      -2.5827      2.00000
    275      -2.5786      2.00000
    276      -2.5534      2.00000
    277      -2.5249      1.99995
    278      -2.5141      1.99983
    279      -2.4373      1.88712
    280      -2.3748      0.85387
    281      -2.3698      0.74442
    282      -2.3063      0.03386
    283      -1.6622      0.00000
    284      -0.9340      0.00000
    285      -0.7635      0.00000
    286      -0.7449      0.00000
    287      -0.4038      0.00000
    288      -0.3461      0.00000
    289      -0.0966      0.00000
    290      -0.0535      0.00000
    291       0.1532      0.00000
    292       0.1992      0.00000
    293       0.4835      0.00000
    294       0.7178      0.00000
    295       0.8966      0.00000
    296       1.0302      0.00000
    297       1.0458      0.00000
    298       1.1766      0.00000
    299       1.3789      0.00000
    300       1.3896      0.00000
    301       1.6561      0.00000
    302       1.7225      0.00000
    303       1.8241      0.00000
    304       1.8624      0.00000
    305       1.8950      0.00000
    306       1.9179      0.00000
    307       1.9474      0.00000
    308       2.0474      0.00000
    309       2.1227      0.00000
    310       2.2618      0.00000
    311       2.3368      0.00000
    312       2.3766      0.00000
    313       2.4339      0.00000
    314       2.4960      0.00000
    315       2.5462      0.00000
    316       2.5470      0.00000
    317       2.6081      0.00000
    318       2.6975      0.00000
    319       2.7288      0.00000
    320       2.7657      0.00000
    321       2.7999      0.00000
    322       2.8027      0.00000
    323       2.8833      0.00000
    324       2.9357      0.00000
    325       2.9640      0.00000
    326       2.9808      0.00000
    327       3.0339      0.00000
    328       3.0343      0.00000
    329       3.0452      0.00000
    330       3.1146      0.00000
    331       3.1252      0.00000
    332       3.1475      0.00000
    333       3.2208      0.00000
    334       3.2311      0.00000
    335       3.2610      0.00000
    336       3.3175      0.00000
    337       3.3526      0.00000
    338       3.3644      0.00000
    339       3.5179      0.00000
    340       3.5451      0.00000
    341       3.5749      0.00000
    342       3.5967      0.00000
    343       3.6383      0.00000
    344       3.6674      0.00000
    345       3.6928      0.00000
    346       3.7173      0.00000
    347       3.7451      0.00000
    348       3.8603      0.00000
    349       3.9095      0.00000
    350       3.9183      0.00000
    351       3.9921      0.00000
    352       4.1093      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.7676      2.00000
      2     -31.7101      2.00000
      3     -31.3635      2.00000
      4     -31.3634      2.00000
      5     -30.3612      2.00000
      6     -30.2507      2.00000
      7     -30.2506      2.00000
      8     -30.0918      2.00000
      9     -28.8446      2.00000
     10     -28.8388      2.00000
     11     -28.7193      2.00000
     12     -28.7143      2.00000
     13     -26.2119      2.00000
     14     -26.1978      2.00000
     15     -26.1955      2.00000
     16     -26.1911      2.00000
     17     -26.0956      2.00000
     18     -26.0902      2.00000
     19     -25.7830      2.00000
     20     -25.7724      2.00000
     21     -25.1768      2.00000
     22     -25.1756      2.00000
     23     -24.9321      2.00000
     24     -24.9314      2.00000
     25     -24.8900      2.00000
     26     -24.8851      2.00000
     27     -24.7624      2.00000
     28     -24.7597      2.00000
     29     -24.7372      2.00000
     30     -24.7007      2.00000
     31     -24.6559      2.00000
     32     -24.6416      2.00000
     33     -24.6392      2.00000
     34     -24.5761      2.00000
     35     -24.5615      2.00000
     36     -24.4599      2.00000
     37     -24.4177      2.00000
     38     -24.3996      2.00000
     39     -24.3847      2.00000
     40     -24.3531      2.00000
     41     -23.8666      2.00000
     42     -23.8632      2.00000
     43     -23.5763      2.00000
     44     -23.2552      2.00000
     45     -23.2535      2.00000
     46     -22.9113      2.00000
     47     -22.9082      2.00000
     48     -22.3794      2.00000
     49     -22.3757      2.00000
     50     -22.1506      2.00000
     51     -21.0095      2.00000
     52     -21.0045      2.00000
     53     -20.9416      2.00000
     54     -20.9407      2.00000
     55     -20.9275      2.00000
     56     -20.8856      2.00000
     57     -20.8183      2.00000
     58     -20.8111      2.00000
     59     -20.7624      2.00000
     60     -20.7486      2.00000
     61     -20.5250      2.00000
     62     -20.5210      2.00000
     63     -17.5156      2.00000
     64     -17.1745      2.00000
     65     -17.1641      2.00000
     66     -17.0745      2.00000
     67     -16.6925      2.00000
     68     -15.8322      2.00000
     69     -15.7367      2.00000
     70     -15.6652      2.00000
     71     -15.3320      2.00000
     72     -15.2738      2.00000
     73     -15.2400      2.00000
     74     -15.0905      2.00000
     75     -15.0867      2.00000
     76     -14.9869      2.00000
     77     -14.9664      2.00000
     78     -14.9429      2.00000
     79     -14.9284      2.00000
     80     -14.8907      2.00000
     81     -14.8707      2.00000
     82     -14.8622      2.00000
     83     -14.7995      2.00000
     84     -14.7559      2.00000
     85     -14.6847      2.00000
     86     -14.6232      2.00000
     87     -14.1922      2.00000
     88     -14.1714      2.00000
     89     -14.1118      2.00000
     90     -14.1065      2.00000
     91     -14.0042      2.00000
     92     -13.9796      2.00000
     93     -13.9014      2.00000
     94     -13.8743      2.00000
     95     -13.8631      2.00000
     96     -13.7997      2.00000
     97     -13.7918      2.00000
     98     -13.7826      2.00000
     99     -13.7785      2.00000
    100     -13.7467      2.00000
    101     -13.7443      2.00000
    102     -13.6442      2.00000
    103     -13.6000      2.00000
    104     -13.5957      2.00000
    105     -13.3813      2.00000
    106     -13.3419      2.00000
    107     -12.7468      2.00000
    108     -12.6549      2.00000
    109     -12.6443      2.00000
    110     -12.5207      2.00000
    111     -12.5052      2.00000
    112     -12.4775      2.00000
    113     -12.4075      2.00000
    114     -12.2960      2.00000
    115     -12.2716      2.00000
    116     -12.0830      2.00000
    117     -11.9936      2.00000
    118     -11.9082      2.00000
    119     -11.9044      2.00000
    120     -11.8741      2.00000
    121     -11.8106      2.00000
    122     -11.5708      2.00000
    123     -11.5189      2.00000
    124     -11.3520      2.00000
    125     -11.3331      2.00000
    126     -11.2807      2.00000
    127     -11.2668      2.00000
    128     -11.1651      2.00000
    129     -11.1499      2.00000
    130     -11.0535      2.00000
    131     -11.0195      2.00000
    132     -11.0052      2.00000
    133     -10.9830      2.00000
    134     -10.8943      2.00000
    135     -10.8930      2.00000
    136     -10.7688      2.00000
    137     -10.6551      2.00000
    138     -10.5742      2.00000
    139     -10.5476      2.00000
    140     -10.5260      2.00000
    141     -10.4133      2.00000
    142     -10.3956      2.00000
    143     -10.3457      2.00000
    144     -10.2279      2.00000
    145     -10.2147      2.00000
    146     -10.0889      2.00000
    147      -9.7936      2.00000
    148      -9.7397      2.00000
    149      -9.4080      2.00000
    150      -9.3436      2.00000
    151      -9.2779      2.00000
    152      -9.2255      2.00000
    153      -9.1980      2.00000
    154      -9.1640      2.00000
    155      -8.9280      2.00000
    156      -8.8991      2.00000
    157      -8.8528      2.00000
    158      -8.7912      2.00000
    159      -8.7891      2.00000
    160      -8.7247      2.00000
    161      -8.6460      2.00000
    162      -8.6205      2.00000
    163      -8.5560      2.00000
    164      -8.5297      2.00000
    165      -8.5268      2.00000
    166      -8.4955      2.00000
    167      -8.4919      2.00000
    168      -8.4386      2.00000
    169      -8.4280      2.00000
    170      -8.4270      2.00000
    171      -8.4041      2.00000
    172      -8.3504      2.00000
    173      -8.2980      2.00000
    174      -8.2743      2.00000
    175      -8.2653      2.00000
    176      -8.2396      2.00000
    177      -8.2213      2.00000
    178      -8.1794      2.00000
    179      -8.1613      2.00000
    180      -8.0863      2.00000
    181      -8.0344      2.00000
    182      -7.9939      2.00000
    183      -7.9655      2.00000
    184      -7.8959      2.00000
    185      -7.8554      2.00000
    186      -7.8210      2.00000
    187      -7.7880      2.00000
    188      -7.7500      2.00000
    189      -7.7146      2.00000
    190      -7.6433      2.00000
    191      -7.6029      2.00000
    192      -7.5974      2.00000
    193      -7.5817      2.00000
    194      -7.5219      2.00000
    195      -7.4607      2.00000
    196      -7.4451      2.00000
    197      -7.3873      2.00000
    198      -7.3439      2.00000
    199      -7.3364      2.00000
    200      -7.0078      2.00000
    201      -6.9600      2.00000
    202      -6.8861      2.00000
    203      -6.8027      2.00000
    204      -6.5935      2.00000
    205      -6.5538      2.00000
    206      -6.5397      2.00000
    207      -6.4852      2.00000
    208      -6.4794      2.00000
    209      -6.4541      2.00000
    210      -6.4309      2.00000
    211      -6.3561      2.00000
    212      -6.3550      2.00000
    213      -6.2593      2.00000
    214      -6.2170      2.00000
    215      -6.2045      2.00000
    216      -6.1888      2.00000
    217      -6.1470      2.00000
    218      -5.8261      2.00000
    219      -5.7877      2.00000
    220      -5.6813      2.00000
    221      -5.5785      2.00000
    222      -5.5651      2.00000
    223      -5.5430      2.00000
    224      -5.4801      2.00000
    225      -5.4690      2.00000
    226      -5.4555      2.00000
    227      -5.4537      2.00000
    228      -5.4256      2.00000
    229      -5.3771      2.00000
    230      -5.3552      2.00000
    231      -5.2985      2.00000
    232      -5.2170      2.00000
    233      -5.0979      2.00000
    234      -5.0594      2.00000
    235      -5.0239      2.00000
    236      -4.9825      2.00000
    237      -4.9436      2.00000
    238      -4.9318      2.00000
    239      -4.8296      2.00000
    240      -4.7675      2.00000
    241      -4.7416      2.00000
    242      -4.7111      2.00000
    243      -4.6976      2.00000
    244      -4.6507      2.00000
    245      -4.6052      2.00000
    246      -4.5972      2.00000
    247      -4.5885      2.00000
    248      -4.5456      2.00000
    249      -4.5107      2.00000
    250      -4.4977      2.00000
    251      -4.4841      2.00000
    252      -4.4203      2.00000
    253      -4.3777      2.00000
    254      -4.3770      2.00000
    255      -4.3198      2.00000
    256      -4.2563      2.00000
    257      -4.2480      2.00000
    258      -4.2262      2.00000
    259      -4.1971      2.00000
    260      -3.9889      2.00000
    261      -3.8190      2.00000
    262      -3.7026      2.00000
    263      -3.6201      2.00000
    264      -3.6001      2.00000
    265      -3.5586      2.00000
    266      -3.3235      2.00000
    267      -3.2966      2.00000
    268      -3.2352      2.00000
    269      -2.8699      2.00000
    270      -2.7995      2.00000
    271      -2.7765      2.00000
    272      -2.7550      2.00000
    273      -2.5809      2.00000
    274      -2.5729      2.00000
    275      -2.5270      1.99996
    276      -2.4992      1.99914
    277      -2.4631      1.97937
    278      -2.4455      1.93075
    279      -2.4084      1.55654
    280      -2.3939      1.27936
    281      -2.3813      1.00019
    282      -2.3694      0.73564
    283      -1.5457      0.00000
    284      -1.4481      0.00000
    285      -1.3113      0.00000
    286      -1.2243      0.00000
    287      -0.1151      0.00000
    288      -0.0692      0.00000
    289       0.2074      0.00000
    290       0.3292      0.00000
    291       0.4520      0.00000
    292       0.5826      0.00000
    293       0.6266      0.00000
    294       0.7061      0.00000
    295       1.0163      0.00000
    296       1.1482      0.00000
    297       1.1522      0.00000
    298       1.1883      0.00000
    299       1.2673      0.00000
    300       1.2900      0.00000
    301       1.5350      0.00000
    302       1.5637      0.00000
    303       1.6636      0.00000
    304       1.8394      0.00000
    305       1.8424      0.00000
    306       1.9954      0.00000
    307       2.0973      0.00000
    308       2.1155      0.00000
    309       2.1492      0.00000
    310       2.1772      0.00000
    311       2.2579      0.00000
    312       2.2709      0.00000
    313       2.2814      0.00000
    314       2.3900      0.00000
    315       2.4109      0.00000
    316       2.5071      0.00000
    317       2.5801      0.00000
    318       2.6313      0.00000
    319       2.6511      0.00000
    320       2.6624      0.00000
    321       2.7783      0.00000
    322       2.8231      0.00000
    323       2.8988      0.00000
    324       2.9151      0.00000
    325       2.9338      0.00000
    326       2.9664      0.00000
    327       3.0095      0.00000
    328       3.0663      0.00000
    329       3.1140      0.00000
    330       3.1736      0.00000
    331       3.1742      0.00000
    332       3.1822      0.00000
    333       3.2544      0.00000
    334       3.2840      0.00000
    335       3.3112      0.00000
    336       3.3137      0.00000
    337       3.3925      0.00000
    338       3.4104      0.00000
    339       3.4228      0.00000
    340       3.4277      0.00000
    341       3.5276      0.00000
    342       3.5462      0.00000
    343       3.6172      0.00000
    344       3.6458      0.00000
    345       3.6850      0.00000
    346       3.7039      0.00000
    347       3.7244      0.00000
    348       3.7534      0.00000
    349       3.7905      0.00000
    350       3.8404      0.00000
    351       3.8839      0.00000
    352       3.9241      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.654  -0.346   0.000  -0.008  -0.001   0.000  -0.008  -0.001
 -0.346  -1.831   0.000  -0.011  -0.000   0.000  -0.011  -0.000
  0.000   0.000 -17.347  -0.000   0.000 -17.079  -0.000   0.000
 -0.008  -0.011  -0.000 -17.354  -0.003  -0.000 -17.087  -0.003
 -0.001  -0.000   0.000  -0.003 -17.356   0.000  -0.003 -17.088
  0.000   0.000 -17.079  -0.000   0.000 -16.809  -0.000   0.000
 -0.008  -0.011  -0.000 -17.087  -0.003  -0.000 -16.816  -0.003
 -0.001  -0.000   0.000  -0.003 -17.088   0.000  -0.003 -16.817
  0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000
 -0.000  -0.000  -0.009   0.000   0.000  -0.009   0.000   0.000
 -0.001  -0.000  -0.000  -0.012   0.001  -0.000  -0.011   0.001
 -0.003  -0.001   0.000  -0.001  -0.010   0.000  -0.001  -0.009
 -0.004  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.000  -0.161   0.001   0.000   0.164  -0.001   0.000   0.000   0.001   0.002   0.003
 -0.004   0.253   0.000   0.358  -0.034   0.000  -0.265   0.031   0.000   0.000  -0.000  -0.015  -0.013
  0.000   0.000   4.038   0.000   0.000  -1.981   0.000   0.000  -0.041   0.079   0.000   0.000   0.000
 -0.161   0.358   0.000   3.285  -0.466   0.000  -1.333   0.418   0.000   0.000   0.099  -0.046  -0.025
  0.001  -0.034   0.000  -0.466   2.991   0.000   0.418  -1.055   0.000   0.000  -0.025   0.021   0.044
  0.000   0.000  -1.981   0.000   0.000   1.939   0.000   0.000   0.036  -0.057   0.000   0.000   0.000
  0.164  -0.265   0.000  -1.333   0.418   0.000   1.390  -0.372   0.000   0.000  -0.070   0.041   0.022
 -0.001   0.031   0.000   0.418  -1.055   0.000  -0.372   1.128   0.000   0.000   0.021  -0.004  -0.038
  0.000   0.000  -0.041   0.000   0.000   0.036   0.000   0.000   0.009  -0.002   0.000   0.000   0.000
  0.000   0.000   0.079   0.000   0.000  -0.057   0.000   0.000  -0.002   0.012   0.000   0.000   0.000
  0.001  -0.000   0.000   0.099  -0.025   0.000  -0.070   0.021   0.000   0.000   0.008  -0.002   0.000
  0.002  -0.015   0.000  -0.046   0.021   0.000   0.041  -0.004   0.000   0.000  -0.002   0.004  -0.000
  0.003  -0.013   0.000  -0.025   0.044   0.000   0.022  -0.038   0.000   0.000   0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193233
  Edisp (eV):   -9.43214

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  111668.42886111162.47393************     0.00000     0.00000   253.74462
  Hartree120768.16093120625.26347************    -0.00000    -0.00000   230.70631
  E(xc)   -2502.49287 -2504.71880 -2500.52400    -0.00000    -0.00000     0.77416
  Local  ************************225487.35769    -0.00000    -0.00000  -483.01601
  n-local  -661.56092  -666.58900  -676.58530    -0.00000     0.00000    -2.87920
  augment   149.53154   160.42714   157.34822    -0.00000    -0.00000     0.04225
  Kinetic 10160.80929 10311.45607 10219.10356     0.00000     0.00000     1.54684
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.37939   -11.17819    -8.25570    -0.00000     0.00000     0.08794
  -------------------------------------------------------------------------------------
  Total      11.47889     6.47251     0.77539     0.00000     0.00000     1.00692
  in kB       4.99151     2.81452     0.33717     0.00000     0.00000     0.43785
  external pressure =        2.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.108E+03 -.246E-11 0.649E+03   -.109E+03 -.188E-13 -.653E+03   -.612E-01 0.000E+00 0.402E+01   -.209E-01 -.144E-11 -.272E+00
   -.627E+02 0.484E-11 0.934E+02   0.639E+02 0.307E-14 -.959E+02   -.114E+01 0.000E+00 0.290E+01   0.486E-02 -.927E-13 -.368E+00
   0.593E+02 -.481E+02 0.217E+02   -.599E+02 0.480E+02 -.253E+02   0.560E+00 -.230E-01 0.415E+01   -.485E-01 0.276E-01 -.507E+00
   0.593E+02 0.481E+02 0.217E+02   -.599E+02 -.480E+02 -.253E+02   0.560E+00 0.230E-01 0.415E+01   -.485E-01 -.276E-01 -.507E+00
   -.684E+02 -.567E-13 0.898E+02   0.686E+02 -.107E-13 -.927E+02   -.183E+00 0.000E+00 0.344E+01   0.299E-01 0.140E-12 -.416E+00
   0.946E+02 -.255E-11 0.649E+03   -.946E+02 0.266E-13 -.653E+03   -.152E+00 0.000E+00 0.436E+01   0.130E+00 -.119E-12 -.581E+00
   -.522E+02 -.832E+02 0.686E+03   0.525E+02 0.829E+02 -.690E+03   -.414E+00 0.560E+00 0.405E+01   0.142E+00 -.194E+00 -.449E+00
   -.522E+02 0.832E+02 0.686E+03   0.525E+02 -.829E+02 -.690E+03   -.414E+00 -.560E+00 0.405E+01   0.142E+00 0.194E+00 -.449E+00
   0.558E+00 -.306E+01 0.768E+02   -.301E+00 0.239E+01 -.789E+02   -.218E+00 0.822E+00 0.198E+01   -.282E-02 0.122E-01 -.750E-01
   0.558E+00 0.306E+01 0.768E+02   -.301E+00 -.239E+01 -.789E+02   -.218E+00 -.822E+00 0.198E+01   -.282E-02 -.122E-01 -.750E-01
   -.791E+01 -.494E+01 -.288E+03   0.766E+01 0.481E+01 0.285E+03   0.670E-01 0.703E-01 0.290E+01   0.327E-02 0.136E-01 -.702E-01
   -.791E+01 0.494E+01 -.288E+03   0.766E+01 -.481E+01 0.285E+03   0.670E-01 -.703E-01 0.290E+01   0.327E-02 -.136E-01 -.702E-01
   0.104E+02 -.296E-12 -.308E+03   -.115E+02 -.108E-13 0.306E+03   0.119E+01 0.000E+00 0.179E+01   0.320E-01 -.410E-12 -.861E-01
   0.183E+02 0.656E-12 -.305E+03   -.188E+02 -.937E-15 0.303E+03   0.643E+00 0.000E+00 0.193E+01   0.267E-01 0.231E-12 -.778E-01
   -.342E+01 0.672E+01 -.289E+03   0.273E+01 -.599E+01 0.286E+03   0.664E+00 -.369E+00 0.315E+01   -.371E-02 -.181E-01 -.715E-01
   -.342E+01 -.672E+01 -.289E+03   0.273E+01 0.599E+01 0.286E+03   0.664E+00 0.369E+00 0.315E+01   -.371E-02 0.181E-01 -.715E-01
   -.281E+01 0.619E+01 -.451E+03   0.255E+01 -.651E+01 0.447E+03   0.473E+00 0.483E+00 0.509E+01   0.172E-01 -.354E-01 -.305E+00
   -.281E+01 -.619E+01 -.451E+03   0.255E+01 0.651E+01 0.447E+03   0.473E+00 -.483E+00 0.509E+01   0.172E-01 0.354E-01 -.305E+00
   0.220E+01 -.559E+01 -.435E+03   -.133E+01 0.630E+01 0.429E+03   -.753E+00 -.867E+00 0.715E+01   0.113E-01 0.412E-01 -.271E+00
   0.220E+01 0.559E+01 -.435E+03   -.133E+01 -.630E+01 0.429E+03   -.753E+00 0.867E+00 0.715E+01   0.113E-01 -.412E-01 -.271E+00
   0.153E+02 -.492E+01 0.773E+03   -.154E+02 0.341E+01 -.781E+03   -.238E+00 0.175E+01 0.638E+01   0.296E-01 -.312E-01 -.908E-01
   0.153E+02 0.492E+01 0.773E+03   -.154E+02 -.341E+01 -.781E+03   -.238E+00 -.175E+01 0.638E+01   0.296E-01 0.312E-01 -.908E-01
   -.622E+01 0.763E+01 0.780E+03   0.532E+01 -.767E+01 -.782E+03   0.120E+01 -.178E+00 0.313E+01   -.994E-01 0.936E-02 -.318E+00
   -.622E+01 -.763E+01 0.780E+03   0.532E+01 0.767E+01 -.782E+03   0.120E+01 0.178E+00 0.313E+01   -.994E-01 -.936E-02 -.318E+00
   0.747E+02 -.150E-12 0.502E+00   -.749E+02 -.690E-14 -.895E+00   0.203E+00 0.000E+00 0.473E+00   0.102E-01 0.651E-13 -.313E+00
   -.784E+02 0.937E-12 -.386E+03   0.787E+02 0.129E-13 0.386E+03   -.221E+00 0.000E+00 0.638E+00   -.196E-01 0.102E-11 -.270E+00
   -.291E+02 -.849E+02 -.168E+03   0.295E+02 0.852E+02 0.167E+03   -.372E+00 -.278E+00 0.900E+00   0.194E-01 0.165E-02 -.347E+00
   -.291E+02 0.849E+02 -.168E+03   0.295E+02 -.852E+02 0.167E+03   -.372E+00 0.278E+00 0.900E+00   0.194E-01 -.165E-02 -.347E+00
   -.348E+02 -.283E-11 0.452E+03   0.351E+02 0.355E-14 -.453E+03   -.216E+00 0.000E+00 0.164E+01   -.859E-01 0.191E-12 -.353E+00
   0.519E+02 -.288E-12 0.836E+03   -.524E+02 0.182E-13 -.837E+03   0.401E+00 0.000E+00 0.136E+01   0.813E-01 0.977E-12 -.222E+00
   0.132E+02 -.867E+02 0.617E+03   -.135E+02 0.869E+02 -.618E+03   0.250E+00 -.223E-01 0.153E+01   -.440E-01 -.122E+00 -.271E+00
   0.132E+02 0.867E+02 0.617E+03   -.135E+02 -.869E+02 -.618E+03   0.250E+00 0.223E-01 0.153E+01   -.440E-01 0.122E+00 -.271E+00
   -.712E+02 -.217E+03 -.673E+03   0.805E+02 0.253E+03 0.685E+03   -.947E+01 -.360E+02 -.121E+02   -.962E-02 0.139E-01 -.262E+00
   -.712E+02 0.217E+03 -.673E+03   0.805E+02 -.253E+03 0.685E+03   -.947E+01 0.360E+02 -.121E+02   -.962E-02 -.139E-01 -.262E+00
   -.827E+02 0.219E+03 -.667E+03   0.937E+02 -.254E+03 0.679E+03   -.111E+02 0.355E+02 -.112E+02   0.224E-02 -.135E-01 -.270E+00
   -.827E+02 -.219E+03 -.667E+03   0.937E+02 0.254E+03 0.679E+03   -.111E+02 -.355E+02 -.112E+02   0.224E-02 0.135E-01 -.270E+00
   0.230E+03 -.375E+01 -.604E+03   -.269E+03 0.111E+02 0.610E+03   0.397E+02 -.739E+01 -.678E+01   -.154E-01 -.553E-01 -.330E+00
   0.230E+03 0.375E+01 -.604E+03   -.269E+03 -.111E+02 0.610E+03   0.397E+02 0.739E+01 -.678E+01   -.154E-01 0.553E-01 -.330E+00
   -.952E+02 -.176E+03 -.652E+03   0.113E+03 0.206E+03 0.663E+03   -.186E+02 -.298E+02 -.114E+02   0.733E-01 -.399E-01 -.328E+00
   -.952E+02 0.176E+03 -.652E+03   0.113E+03 -.206E+03 0.663E+03   -.186E+02 0.298E+02 -.114E+02   0.733E-01 0.399E-01 -.328E+00
   -.876E+02 0.165E+03 -.660E+03   0.106E+03 -.194E+03 0.673E+03   -.185E+02 0.283E+02 -.129E+02   0.583E-01 0.304E-01 -.285E+00
   -.876E+02 -.165E+03 -.660E+03   0.106E+03 0.194E+03 0.673E+03   -.185E+02 -.283E+02 -.129E+02   0.583E-01 -.304E-01 -.285E+00
   0.214E+03 0.578E+01 -.604E+03   -.251E+03 -.133E+02 0.612E+03   0.371E+02 0.751E+01 -.746E+01   0.903E-02 0.523E-01 -.296E+00
   0.214E+03 -.578E+01 -.604E+03   -.251E+03 0.133E+02 0.612E+03   0.371E+02 -.751E+01 -.746E+01   0.903E-02 -.523E-01 -.296E+00
   -.265E+02 -.413E+02 0.913E+02   0.303E+02 0.457E+02 -.141E+03   -.387E+01 -.449E+01 0.500E+02   0.865E-02 -.614E-03 -.297E+00
   -.265E+02 0.413E+02 0.913E+02   0.303E+02 -.457E+02 -.141E+03   -.387E+01 0.449E+01 0.500E+02   0.865E-02 0.614E-03 -.297E+00
   -.220E+02 0.818E+01 0.129E+03   0.272E+02 -.927E+01 -.183E+03   -.524E+01 0.106E+01 0.537E+02   0.118E-01 0.362E-01 -.307E+00
   -.220E+02 -.818E+01 0.129E+03   0.272E+02 0.927E+01 -.183E+03   -.524E+01 -.106E+01 0.537E+02   0.118E-01 -.362E-01 -.307E+00
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 -----------------------------------------------------------------------------------------------
   -.211E+02 0.978E-10 -.297E+03   -.117E-11 0.127E-12 0.441E-12   0.212E+02 0.000E+00 0.318E+03   -.720E-01 -.487E-11 -.216E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.31617      8.02780      2.65457        -0.218485      0.000000     -0.149473
      4.74530      8.02780      5.07202         0.070414      0.000000      0.124250
      5.56049     12.96311      4.87447        -0.008296     -0.031842      0.091559
      5.56049      3.09249      4.87447        -0.008296      0.031842      0.091559
      0.07888      0.00000      5.00956         0.078945      0.000000      0.194899
      3.70736      0.00000      2.67438        -0.024289      0.000000      0.037636
      2.80267      5.01218      2.74279        -0.008440      0.079174     -0.033781
      2.80267     11.04342      2.74279        -0.008440     -0.079174     -0.033781
      8.98814     11.95991      3.95078         0.018930      0.173876     -0.153867
      8.98814      4.09569      3.95078         0.018930     -0.173876     -0.153867
      1.23976     11.92086      8.73048        -0.178841     -0.095406     -0.205269
      1.23976      4.13474      8.73048        -0.178841      0.095406     -0.205269
      8.31409      0.00000      8.99821         0.093326      0.000000     -0.285059
      3.52068      8.02780      8.95344         0.135188      0.000000     -0.189768
      6.01886     12.16167      8.78920        -0.010453      0.353669     -0.220240
      6.01886      3.89393      8.78920        -0.010453     -0.353669     -0.220240
      8.45717     13.35572      7.19624         0.217415      0.130109      0.202080
      8.45717      2.69988      7.19624         0.217415     -0.130109      0.202080
      3.73511     10.73876      7.17763         0.121120     -0.136878      0.917343
      3.73511      5.31684      7.17763         0.121120      0.136878      0.917343
      9.50863      5.35119      1.12938        -0.323681      0.191773     -0.803222
      9.50863     10.70441      1.12938        -0.323681     -0.191773     -0.803222
      4.68236      2.75294      1.21410         0.212860     -0.190724      0.415681
      4.68236     13.30266      1.21410         0.212860      0.190724      0.415681
      1.51419      8.02780      5.28895        -0.015842      0.000000     -0.239558
      7.62893      8.02780      6.73092         0.047643      0.000000      0.175752
      2.79066     14.23653      5.85727         0.025349      0.024397     -0.097192
      2.79066      1.81907      5.85727         0.025349     -0.024397     -0.097192
      6.89386      0.00000      3.65010        -0.022675      0.000000      0.035074
      0.71586      0.00000      2.23091        -0.000283      0.000000     -0.201760
      5.68974      6.15903      2.99956        -0.019044     -0.042415     -0.061726
      5.68974      9.89657      2.99956        -0.019044      0.042415     -0.061726
      4.39883     11.92777      7.81584        -0.179103     -0.110352     -0.162938
      4.39883      4.12783      7.81584        -0.179103      0.110352     -0.162938
      9.13946     12.15043      7.79117        -0.094506      0.111770      0.009402
      9.13946      3.90517      7.79117        -0.094506     -0.111770      0.009402
      7.03968     13.32216      7.65040         0.102936     -0.084373     -0.240746
      7.03968      2.73344      7.65040         0.102936      0.084373     -0.240746
      9.09665     14.58409      7.82501        -0.203757     -0.003504      0.001788
      9.09665      1.47151      7.82501        -0.203757      0.003504      0.001788
      4.35703      9.50998      7.84570        -0.229628      0.077674     -0.221679
      4.35703      6.54562      7.84570        -0.229628     -0.077674     -0.221679
      2.30100     10.78008      7.62656         0.237235     -0.026143     -0.352822
      2.30100      5.27552      7.62656         0.237235      0.026143     -0.352822
      8.57695     13.42707      5.75583        -0.055207     -0.029377      0.175901
      8.57695      2.62853      5.75583        -0.055207      0.029377      0.175901
      3.88673     10.70386      5.75078        -0.033904      0.019344     -0.086438
      3.88673      5.35174      5.75078        -0.033904     -0.019344     -0.086438
      1.71473      8.02780      8.14463        -0.076781      0.000000     -0.391441
      7.50748     10.83638      4.96713         0.379115      0.406876      0.404071
      7.50748      5.21922      4.96713         0.379115     -0.406876      0.404071
      1.95816     13.77345      8.51965        -0.080432      0.037073      0.126418
      1.95816      2.28215      8.51965        -0.080432     -0.037073      0.126418
      6.83151     10.34000      8.60301        -0.023466     -0.169840     -0.091721
      6.83151      5.71560      8.60301        -0.023466      0.169840     -0.091721
      0.76882     11.03241      5.21137        -0.015120      0.050295     -0.073911
      0.76882      5.02319      5.21137        -0.015120     -0.050295     -0.073911
      2.85943      8.02780      2.34009        -0.017344      0.000000      0.004423
      3.93718      3.88270      0.64195        -0.121608      0.306164     -0.144169
      3.93718     12.17290      0.64195        -0.121608     -0.306164     -0.144169
      8.71654      4.18450      0.74542        -0.377442     -0.405154      0.210028
      8.71654     11.87110      0.74542        -0.377442      0.405154      0.210028
      1.27936      5.17140      0.65885         0.685140      0.014699      0.107095
      1.27936     10.88420      0.65885         0.685140     -0.014699      0.107095
      8.95142      6.57871      0.52920        -0.149314      0.015325      0.437081
      8.95142      9.47689      0.52920        -0.149314     -0.015325      0.437081
      4.22219      1.49126      0.60010         0.013453     -0.070877     -0.183545
      4.22219     14.56434      0.60010         0.013453      0.070877     -0.183545
      6.13744      2.93067      0.93440         0.027681      0.009733      0.062904
      6.13744     13.12493      0.93440         0.027681     -0.009733      0.062904
      9.50950      5.49204      2.67547         0.023718      0.210547     -0.271857
      9.50950     10.56356      2.67547         0.023718     -0.210547     -0.271857
      4.44822      2.68279      2.72109        -0.121835      0.047076     -0.520961
      4.44822     13.37281      2.72109        -0.121835     -0.047076     -0.520961
      5.36352      8.02780     10.07697        -0.113352      0.000000     -0.019056
      6.46046      0.00000      8.34175         0.090284      0.000000     -0.200895
      0.65397      0.00000      9.93292        -0.149640      0.000000      0.030080
      0.82169      2.69593      3.52263         0.188178     -0.099611     -0.039125
      0.82169     13.35967      3.52263         0.188178      0.099611     -0.039125
      5.45807     13.63830     10.06155         0.313113     -0.115732      0.090075
      5.45807      2.41730     10.06155         0.313113      0.115732      0.090075
      0.53695     10.42844      9.92431         0.154393     -0.040393      0.259753
      0.53695      5.62716      9.92431         0.154393      0.040393      0.259753
      7.56085      2.98387      3.08784         0.025627     -0.016696     -0.009519
      7.56085     13.07173      3.08784         0.025627      0.016696     -0.009519
      5.53371      0.00000      6.11020         0.092743      0.000000      0.250964
      1.58085      8.02780      7.10411         0.180527      0.000000      0.279896
      0.82193      8.02780      8.51710        -0.206027      0.000000      0.174999
      6.84073     10.52822      4.25470        -0.289226     -0.248427     -0.286101
      6.84073      5.52738      4.25470        -0.289226      0.248427     -0.286101
      7.77253     10.01561      5.42393         0.068387     -0.121200      0.084977
      7.77253      6.03999      5.42393         0.068387      0.121200      0.084977
      2.46861     13.88189      7.60023        -0.029127     -0.090652      0.123036
      2.46861      2.17371      7.60023        -0.029127      0.090652      0.123036
      1.12379     14.26829      8.27224         0.042013     -0.144925      0.163066
      1.12379      1.78731      8.27224         0.042013      0.144925      0.163066
      7.60812     10.18173      8.01175        -0.114878      0.038330      0.114277
      7.60812      5.87387      8.01175        -0.114878     -0.038330      0.114277
      6.12307      9.75221      8.19554         0.087280      0.249041      0.169437
      6.12307      6.30339      8.19554         0.087280     -0.249041      0.169437
      0.89548     10.06150      5.08555         0.046389     -0.051041     -0.003856
      0.89548      5.99410      5.08555         0.046389      0.051041     -0.003856
      1.20100     11.23766      6.05730         0.021399     -0.031406     -0.069821
      1.20100      4.81794      6.05730         0.021399      0.031406     -0.069821
      2.56448      8.02780      3.26955         0.024262      0.000000      0.070323
      3.83928      8.02780      2.34052        -0.022631      0.000000     -0.043674
      5.48297      8.02780     11.04404        -0.018810      0.000000     -0.045560
      6.25017      8.02780      9.65112        -0.106646      0.000000      0.089200
      6.04715      0.00000      7.27204         0.090640      0.000000      0.156783
      0.88770      0.00000     10.87725        -0.043620      0.000000      0.009881
      5.68053      0.00000      8.91042        -0.203216      0.000000      0.208834
      1.48942      0.00000      9.41502        -0.081286      0.000000      0.201249
      1.56236      2.45453      4.12212        -0.040250      0.117284      0.011031
      1.56236     13.60107      4.12212        -0.040250     -0.117284      0.011031
      0.74875      1.92658      2.87349        -0.051370      0.074352      0.053276
      0.74875     14.12902      2.87349        -0.051370     -0.074352      0.053276
      4.71177     13.77584     10.67659         0.028668     -0.034213      0.008215
      4.71177      2.27976     10.67659         0.028668      0.034213      0.008215
      6.07865     14.42506     10.14926        -0.089878     -0.126240      0.092248
      6.07865      1.63054     10.14926        -0.089878      0.126240      0.092248
      9.23542     10.28077     10.27941         0.137257      0.051619     -0.047614
      9.23542      5.77483     10.27941         0.137257     -0.051619     -0.047614
      1.08937      9.61846     10.16135        -0.069663      0.183258     -0.032178
      1.08937      6.43714     10.16135        -0.069663     -0.183258     -0.032178
      7.50680      2.00116      3.13596         0.129220      0.006403      0.046267
      7.50680     14.05444      3.13596         0.129220     -0.006403      0.046267
      7.14472      3.16984      2.17600        -0.052983      0.002418     -0.021269
      7.14472     12.88576      2.17600        -0.052983     -0.002418     -0.021269
      6.03883      0.00000      5.20000         0.004626      0.000000     -0.118693
      4.56300      0.00000      6.00615        -0.258524      0.000000     -0.042190
 -----------------------------------------------------------------------------------
    total drift:                                0.018411      0.000000      0.018068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -660.1782452698 eV

  energy  without entropy=     -660.0905795098  energy(sigma->0) =     -660.13441239
 
 d Force = 0.1120673E+00[ 0.937E-01, 0.130E+00]  d Energy = 0.1119936E+00 0.737E-04
 d Force = 0.1047853E+03[ 0.105E+03, 0.104E+03]  d Ewald  = 0.1047855E+03-0.153E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.111994  1 .order   -0.112067   -0.130443   -0.093692
  (g-gl).g = 0.928E+00      g.g   = 0.972E+00  gl.gl    = 0.614E+00
 g(Force)  = 0.972E+00   g(Stress)= 0.000E+00 ortho     =-0.195E-01
 gamma     =   1.51119
 trial     =   0.13839
 opt step  =   0.49120  (harmonic =   0.49120) maximal distance =0.05313856
 next E    =  -660.297747   (d E  =  -0.23149)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.9080372E-01  (-0.1300705E+02)
 number of electron     559.9999850 magnetization 
 augmentation part       34.5556480 magnetization 

  free energy =  -0.650655722479E+03  energy without entropy=  -0.650571743728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1288780E+01  (-0.1360609E+01)
 number of electron     559.9999835 magnetization 
 augmentation part       34.2457656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1971
  0.1971

  free energy =  -0.651944502945E+03  energy without entropy=  -0.651940529913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.9432727E+00  (-0.6581138E+00)
 number of electron     559.9999854 magnetization 
 augmentation part       34.4887235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4377
  0.7556  0.1198

  free energy =  -0.651001230294E+03  energy without entropy=  -0.650939641244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3241045E+00  (-0.6405205E+00)
 number of electron     559.9999848 magnetization 
 augmentation part       34.8909252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4060
  0.9352  0.1697  0.1132

  free energy =  -0.651325334820E+03  energy without entropy=  -0.651293635871E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3915275E+00  (-0.1312605E+00)
 number of electron     559.9999844 magnetization 
 augmentation part       34.4503674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5249
  1.0463  0.7839  0.1347  0.1347

  free energy =  -0.650933807297E+03  energy without entropy=  -0.650858651854E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1441641E-01  (-0.1129930E+00)
 number of electron     559.9999850 magnetization 
 augmentation part       34.6032054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  1.7170  0.9394  0.3854  0.1303  0.1303

  free energy =  -0.650919390888E+03  energy without entropy=  -0.650845489331E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2555537E-01  (-0.7304720E-01)
 number of electron     559.9999853 magnetization 
 augmentation part       34.4023409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6421
  1.9636  0.9433  0.1296  0.1296  0.3434  0.3434

  free energy =  -0.650944946263E+03  energy without entropy=  -0.650873302178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4944656E-01  (-0.2220381E-01)
 number of electron     559.9999849 magnetization 
 augmentation part       34.4281202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  2.2077  0.9481  0.5382  0.5382  0.2697  0.1296  0.1296

  free energy =  -0.650895499700E+03  energy without entropy=  -0.650811277880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1208599E-02  (-0.7358697E-02)
 number of electron     559.9999849 magnetization 
 augmentation part       34.5484509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6683
  2.2852  0.8750  0.5518  0.5518  0.5668  0.1296  0.1296  0.2566

  free energy =  -0.650896708299E+03  energy without entropy=  -0.650810151191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.2030764E-02  (-0.4189962E-02)
 number of electron     559.9999849 magnetization 
 augmentation part       34.4615029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7351
  2.3685  1.0802  1.0802  0.7473  0.4162  0.4162  0.1296  0.1296  0.2477

  free energy =  -0.650894677534E+03  energy without entropy=  -0.650807682157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.5209524E-03  (-0.1067078E-02)
 number of electron     559.9999848 magnetization 
 augmentation part       34.5130415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  2.4331  1.2488  1.2488  0.7679  0.5796  0.4078  0.4078  0.1296  0.1296  0.2484

  free energy =  -0.650894156582E+03  energy without entropy=  -0.650805954564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6398393E-04  (-0.3749079E-03)
 number of electron     559.9999848 magnetization 
 augmentation part       34.5130415 magnetization 

  free energy =  -0.650894220566E+03  energy without entropy=  -0.650806465623E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5799       2 -38.9754       3 -38.6295       4 -38.6295       5 -39.0803
       6 -37.3337       7 -37.4775       8 -37.4775       9 -42.3510      10 -42.3510
      11 -45.3818      12 -45.3818      13 -45.0584      14 -45.1482      15 -45.4185
      16 -45.4185      17-100.5256      18-100.5256      19-100.4112      20-100.4112
      21 -96.5264      22 -96.5264      23 -96.3818      24 -96.3818      25 -97.8460
      26 -97.7531      27 -97.5079      28 -97.5079      29 -96.9215      30 -95.6101
      31 -95.8940      32 -95.8940      33 -80.1860      34 -80.1860      35 -80.2574
      36 -80.2574      37 -80.2143      38 -80.2143      39 -80.2355      40 -80.2355
      41 -80.1809      42 -80.1809      43 -80.2901      44 -80.2901      45 -79.7683
      46 -79.7683      47 -79.4431      48 -79.4431      49 -80.2027      50 -78.6843
      51 -78.6843      52 -80.2492      53 -80.2492      54 -81.2746      55 -81.2746
      56 -79.2007      57 -79.2007      58 -77.4322      59 -76.3402      60 -76.3402
      61 -76.3777      62 -76.3777      63 -76.4061      64 -76.4061      65 -76.4061
      66 -76.4061      67 -76.2833      68 -76.2833      69 -76.4855      70 -76.4855
      71 -76.7768      72 -76.7768      73 -76.1762      74 -76.1762      75 -81.6295
      76 -79.5343      77 -81.5867      78 -78.3711      79 -78.3711      80 -81.7092
      81 -81.7092      82 -81.6801      83 -81.6801      84 -77.7439      85 -77.7439
      86 -79.5289      87 -42.4263      88 -44.2343      89 -41.3476      90 -41.3476
      91 -42.6610      92 -42.6610      93 -42.4342      94 -42.4342      95 -43.8356
      96 -43.8356      97 -44.5835      98 -44.5835      99 -44.2902     100 -44.2902
     101 -42.5888     102 -42.5888     103 -43.2391     104 -43.2391     105 -41.5618
     106 -41.2987     107 -45.3099     108 -45.2254     109 -41.5001     110 -45.2390
     111 -43.9240     112 -45.2592     113 -42.1835     114 -42.1835     115 -41.2040
     116 -41.2040     117 -45.3557     118 -45.3557     119 -44.5719     120 -44.5719
     121 -45.2956     122 -45.2956     123 -44.5184     124 -44.5184     125 -41.5157
     126 -41.5157     127 -40.1846     128 -40.1846     129 -41.8887     130 -43.0896
 
 
 
 E-fermi :  -2.3717     XC(G=0):  -4.2167     alpha+bet : -3.1975

 Fermi energy:        -2.3716738149

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8159      2.00000
      2     -31.7186      2.00000
      3     -31.3792      2.00000
      4     -31.3791      2.00000
      5     -30.3202      2.00000
      6     -30.2233      2.00000
      7     -30.2231      2.00000
      8     -30.0891      2.00000
      9     -28.8839      2.00000
     10     -28.8781      2.00000
     11     -28.7589      2.00000
     12     -28.7533      2.00000
     13     -26.1961      2.00000
     14     -26.1663      2.00000
     15     -26.1170      2.00000
     16     -26.1110      2.00000
     17     -26.0905      2.00000
     18     -26.0854      2.00000
     19     -25.8496      2.00000
     20     -25.8356      2.00000
     21     -25.1152      2.00000
     22     -25.1142      2.00000
     23     -24.9638      2.00000
     24     -24.9626      2.00000
     25     -24.9368      2.00000
     26     -24.9337      2.00000
     27     -24.8182      2.00000
     28     -24.8135      2.00000
     29     -24.8111      2.00000
     30     -24.7849      2.00000
     31     -24.7044      2.00000
     32     -24.6861      2.00000
     33     -24.6632      2.00000
     34     -24.6018      2.00000
     35     -24.5890      2.00000
     36     -24.5021      2.00000
     37     -24.4629      2.00000
     38     -24.4216      2.00000
     39     -24.4104      2.00000
     40     -24.3914      2.00000
     41     -23.8995      2.00000
     42     -23.8961      2.00000
     43     -23.5412      2.00000
     44     -23.3331      2.00000
     45     -23.3315      2.00000
     46     -22.9763      2.00000
     47     -22.9734      2.00000
     48     -22.3906      2.00000
     49     -22.3872      2.00000
     50     -22.1669      2.00000
     51     -20.9872      2.00000
     52     -20.9841      2.00000
     53     -20.9078      2.00000
     54     -20.8822      2.00000
     55     -20.8668      2.00000
     56     -20.8598      2.00000
     57     -20.8114      2.00000
     58     -20.8015      2.00000
     59     -20.7658      2.00000
     60     -20.7574      2.00000
     61     -20.6007      2.00000
     62     -20.5953      2.00000
     63     -17.5436      2.00000
     64     -17.2190      2.00000
     65     -17.2165      2.00000
     66     -17.1151      2.00000
     67     -16.6862      2.00000
     68     -15.8188      2.00000
     69     -15.7267      2.00000
     70     -15.6828      2.00000
     71     -15.3829      2.00000
     72     -15.2877      2.00000
     73     -15.2847      2.00000
     74     -15.1232      2.00000
     75     -15.1016      2.00000
     76     -15.0432      2.00000
     77     -14.9846      2.00000
     78     -14.9643      2.00000
     79     -14.9532      2.00000
     80     -14.9164      2.00000
     81     -14.9047      2.00000
     82     -14.8900      2.00000
     83     -14.8425      2.00000
     84     -14.7978      2.00000
     85     -14.7965      2.00000
     86     -14.6464      2.00000
     87     -14.2133      2.00000
     88     -14.1613      2.00000
     89     -14.0863      2.00000
     90     -14.0613      2.00000
     91     -14.0064      2.00000
     92     -13.9716      2.00000
     93     -13.8668      2.00000
     94     -13.8333      2.00000
     95     -13.8227      2.00000
     96     -13.7728      2.00000
     97     -13.7671      2.00000
     98     -13.7607      2.00000
     99     -13.7493      2.00000
    100     -13.7214      2.00000
    101     -13.7199      2.00000
    102     -13.6416      2.00000
    103     -13.5999      2.00000
    104     -13.5917      2.00000
    105     -13.4737      2.00000
    106     -13.4215      2.00000
    107     -12.8091      2.00000
    108     -12.7908      2.00000
    109     -12.7039      2.00000
    110     -12.5808      2.00000
    111     -12.5231      2.00000
    112     -12.4978      2.00000
    113     -12.4825      2.00000
    114     -12.3158      2.00000
    115     -12.3099      2.00000
    116     -12.1902      2.00000
    117     -12.0527      2.00000
    118     -11.9975      2.00000
    119     -11.9608      2.00000
    120     -11.9261      2.00000
    121     -11.8686      2.00000
    122     -11.6258      2.00000
    123     -11.5746      2.00000
    124     -11.3431      2.00000
    125     -11.3170      2.00000
    126     -11.2571      2.00000
    127     -11.2455      2.00000
    128     -11.2420      2.00000
    129     -11.2309      2.00000
    130     -11.1533      2.00000
    131     -11.1258      2.00000
    132     -11.0171      2.00000
    133     -10.9620      2.00000
    134     -10.9491      2.00000
    135     -10.9062      2.00000
    136     -10.8295      2.00000
    137     -10.7135      2.00000
    138     -10.5977      2.00000
    139     -10.5818      2.00000
    140     -10.5368      2.00000
    141     -10.4228      2.00000
    142     -10.3943      2.00000
    143     -10.3731      2.00000
    144     -10.2427      2.00000
    145     -10.2337      2.00000
    146     -10.0474      2.00000
    147      -9.7824      2.00000
    148      -9.7291      2.00000
    149      -9.4890      2.00000
    150      -9.4712      2.00000
    151      -9.3534      2.00000
    152      -9.2841      2.00000
    153      -9.2210      2.00000
    154      -9.0967      2.00000
    155      -9.0452      2.00000
    156      -8.9853      2.00000
    157      -8.9649      2.00000
    158      -8.9187      2.00000
    159      -8.8152      2.00000
    160      -8.7777      2.00000
    161      -8.6785      2.00000
    162      -8.6376      2.00000
    163      -8.5915      2.00000
    164      -8.5864      2.00000
    165      -8.5424      2.00000
    166      -8.5284      2.00000
    167      -8.4859      2.00000
    168      -8.4326      2.00000
    169      -8.4208      2.00000
    170      -8.3662      2.00000
    171      -8.3631      2.00000
    172      -8.3313      2.00000
    173      -8.3169      2.00000
    174      -8.2954      2.00000
    175      -8.2778      2.00000
    176      -8.2619      2.00000
    177      -8.2389      2.00000
    178      -8.2271      2.00000
    179      -8.1754      2.00000
    180      -8.1381      2.00000
    181      -8.0557      2.00000
    182      -8.0378      2.00000
    183      -8.0375      2.00000
    184      -7.9143      2.00000
    185      -7.8437      2.00000
    186      -7.8325      2.00000
    187      -7.7731      2.00000
    188      -7.7426      2.00000
    189      -7.7422      2.00000
    190      -7.7264      2.00000
    191      -7.6393      2.00000
    192      -7.6225      2.00000
    193      -7.5300      2.00000
    194      -7.5026      2.00000
    195      -7.4921      2.00000
    196      -7.4464      2.00000
    197      -7.4144      2.00000
    198      -7.3472      2.00000
    199      -7.3386      2.00000
    200      -7.1289      2.00000
    201      -7.0362      2.00000
    202      -6.9951      2.00000
    203      -6.8629      2.00000
    204      -6.6703      2.00000
    205      -6.6031      2.00000
    206      -6.5636      2.00000
    207      -6.5487      2.00000
    208      -6.5275      2.00000
    209      -6.4951      2.00000
    210      -6.4479      2.00000
    211      -6.3988      2.00000
    212      -6.3685      2.00000
    213      -6.3098      2.00000
    214      -6.2623      2.00000
    215      -6.2398      2.00000
    216      -6.2202      2.00000
    217      -6.2140      2.00000
    218      -5.8348      2.00000
    219      -5.7907      2.00000
    220      -5.6993      2.00000
    221      -5.6139      2.00000
    222      -5.6042      2.00000
    223      -5.5963      2.00000
    224      -5.5360      2.00000
    225      -5.5126      2.00000
    226      -5.4895      2.00000
    227      -5.4893      2.00000
    228      -5.4769      2.00000
    229      -5.4041      2.00000
    230      -5.3897      2.00000
    231      -5.3319      2.00000
    232      -5.1911      2.00000
    233      -5.1285      2.00000
    234      -5.0620      2.00000
    235      -5.0429      2.00000
    236      -5.0347      2.00000
    237      -4.9591      2.00000
    238      -4.9345      2.00000
    239      -4.8589      2.00000
    240      -4.7832      2.00000
    241      -4.7676      2.00000
    242      -4.7443      2.00000
    243      -4.6962      2.00000
    244      -4.6537      2.00000
    245      -4.5999      2.00000
    246      -4.5820      2.00000
    247      -4.5790      2.00000
    248      -4.5132      2.00000
    249      -4.5095      2.00000
    250      -4.4744      2.00000
    251      -4.4377      2.00000
    252      -4.4281      2.00000
    253      -4.3952      2.00000
    254      -4.3410      2.00000
    255      -4.2826      2.00000
    256      -4.2617      2.00000
    257      -4.2494      2.00000
    258      -4.2287      2.00000
    259      -4.1951      2.00000
    260      -3.9796      2.00000
    261      -3.7939      2.00000
    262      -3.7011      2.00000
    263      -3.6132      2.00000
    264      -3.6045      2.00000
    265      -3.5503      2.00000
    266      -3.3262      2.00000
    267      -3.3083      2.00000
    268      -3.2076      2.00000
    269      -2.8557      2.00000
    270      -2.7833      2.00000
    271      -2.7404      2.00000
    272      -2.7287      2.00000
    273      -2.6749      2.00000
    274      -2.6013      2.00000
    275      -2.5984      2.00000
    276      -2.5499      2.00000
    277      -2.5292      1.99999
    278      -2.5250      1.99999
    279      -2.4344      1.92399
    280      -2.3643      0.83543
    281      -2.3609      0.76045
    282      -2.2962      0.03290
    283      -1.6087      0.00000
    284      -0.8979      0.00000
    285      -0.7550      0.00000
    286      -0.7242      0.00000
    287      -0.3762      0.00000
    288      -0.3674      0.00000
    289      -0.0614      0.00000
    290       0.0115      0.00000
    291       0.1848      0.00000
    292       0.2335      0.00000
    293       0.5322      0.00000
    294       0.7207      0.00000
    295       0.9174      0.00000
    296       1.0575      0.00000
    297       1.0634      0.00000
    298       1.1689      0.00000
    299       1.3722      0.00000
    300       1.4204      0.00000
    301       1.6312      0.00000
    302       1.6964      0.00000
    303       1.8140      0.00000
    304       1.8416      0.00000
    305       1.8678      0.00000
    306       1.9376      0.00000
    307       1.9439      0.00000
    308       2.0297      0.00000
    309       2.0610      0.00000
    310       2.2195      0.00000
    311       2.2811      0.00000
    312       2.3270      0.00000
    313       2.3760      0.00000
    314       2.4428      0.00000
    315       2.4937      0.00000
    316       2.5021      0.00000
    317       2.6148      0.00000
    318       2.6726      0.00000
    319       2.6765      0.00000
    320       2.7179      0.00000
    321       2.7659      0.00000
    322       2.7723      0.00000
    323       2.8322      0.00000
    324       2.9048      0.00000
    325       2.9204      0.00000
    326       2.9357      0.00000
    327       2.9517      0.00000
    328       3.0212      0.00000
    329       3.0277      0.00000
    330       3.0632      0.00000
    331       3.0957      0.00000
    332       3.1089      0.00000
    333       3.1652      0.00000
    334       3.2068      0.00000
    335       3.2273      0.00000
    336       3.2934      0.00000
    337       3.3065      0.00000
    338       3.3116      0.00000
    339       3.4877      0.00000
    340       3.5218      0.00000
    341       3.5702      0.00000
    342       3.5902      0.00000
    343       3.5939      0.00000
    344       3.6519      0.00000
    345       3.6542      0.00000
    346       3.6950      0.00000
    347       3.7086      0.00000
    348       3.8320      0.00000
    349       3.8840      0.00000
    350       3.8963      0.00000
    351       4.0026      0.00000
    352       4.1142      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8159      2.00000
      2     -31.7186      2.00000
      3     -31.3792      2.00000
      4     -31.3791      2.00000
      5     -30.3202      2.00000
      6     -30.2233      2.00000
      7     -30.2231      2.00000
      8     -30.0891      2.00000
      9     -28.8836      2.00000
     10     -28.8777      2.00000
     11     -28.7593      2.00000
     12     -28.7537      2.00000
     13     -26.1962      2.00000
     14     -26.1664      2.00000
     15     -26.1170      2.00000
     16     -26.1111      2.00000
     17     -26.0910      2.00000
     18     -26.0860      2.00000
     19     -25.8489      2.00000
     20     -25.8350      2.00000
     21     -25.1152      2.00000
     22     -25.1142      2.00000
     23     -24.9638      2.00000
     24     -24.9627      2.00000
     25     -24.9373      2.00000
     26     -24.9339      2.00000
     27     -24.8229      2.00000
     28     -24.8160      2.00000
     29     -24.8020      2.00000
     30     -24.7760      2.00000
     31     -24.7077      2.00000
     32     -24.6941      2.00000
     33     -24.6638      2.00000
     34     -24.5966      2.00000
     35     -24.5835      2.00000
     36     -24.5083      2.00000
     37     -24.4668      2.00000
     38     -24.4211      2.00000
     39     -24.4101      2.00000
     40     -24.3914      2.00000
     41     -23.8993      2.00000
     42     -23.8960      2.00000
     43     -23.5412      2.00000
     44     -23.3331      2.00000
     45     -23.3315      2.00000
     46     -22.9764      2.00000
     47     -22.9735      2.00000
     48     -22.3904      2.00000
     49     -22.3869      2.00000
     50     -22.1669      2.00000
     51     -20.9876      2.00000
     52     -20.9847      2.00000
     53     -20.9085      2.00000
     54     -20.8821      2.00000
     55     -20.8643      2.00000
     56     -20.8578      2.00000
     57     -20.8121      2.00000
     58     -20.8032      2.00000
     59     -20.7668      2.00000
     60     -20.7576      2.00000
     61     -20.6004      2.00000
     62     -20.5951      2.00000
     63     -17.5458      2.00000
     64     -17.2161      2.00000
     65     -17.2143      2.00000
     66     -17.1151      2.00000
     67     -16.6901      2.00000
     68     -15.8188      2.00000
     69     -15.7264      2.00000
     70     -15.6812      2.00000
     71     -15.3824      2.00000
     72     -15.2862      2.00000
     73     -15.2853      2.00000
     74     -15.1153      2.00000
     75     -15.0978      2.00000
     76     -15.0261      2.00000
     77     -14.9858      2.00000
     78     -14.9696      2.00000
     79     -14.9528      2.00000
     80     -14.9182      2.00000
     81     -14.9002      2.00000
     82     -14.8814      2.00000
     83     -14.8435      2.00000
     84     -14.8170      2.00000
     85     -14.7420      2.00000
     86     -14.7148      2.00000
     87     -14.2149      2.00000
     88     -14.1666      2.00000
     89     -14.0865      2.00000
     90     -14.0633      2.00000
     91     -14.0164      2.00000
     92     -13.9923      2.00000
     93     -13.8661      2.00000
     94     -13.8354      2.00000
     95     -13.8272      2.00000
     96     -13.7745      2.00000
     97     -13.7665      2.00000
     98     -13.7563      2.00000
     99     -13.7529      2.00000
    100     -13.7203      2.00000
    101     -13.7164      2.00000
    102     -13.6416      2.00000
    103     -13.6000      2.00000
    104     -13.5932      2.00000
    105     -13.4612      2.00000
    106     -13.4196      2.00000
    107     -12.7978      2.00000
    108     -12.7057      2.00000
    109     -12.7042      2.00000
    110     -12.5717      2.00000
    111     -12.5462      2.00000
    112     -12.4998      2.00000
    113     -12.4611      2.00000
    114     -12.3636      2.00000
    115     -12.3430      2.00000
    116     -12.1570      2.00000
    117     -12.0658      2.00000
    118     -12.0053      2.00000
    119     -11.9611      2.00000
    120     -11.9383      2.00000
    121     -11.8789      2.00000
    122     -11.6285      2.00000
    123     -11.5736      2.00000
    124     -11.3208      2.00000
    125     -11.3055      2.00000
    126     -11.2778      2.00000
    127     -11.2650      2.00000
    128     -11.2373      2.00000
    129     -11.2115      2.00000
    130     -11.1710      2.00000
    131     -11.1297      2.00000
    132     -11.0135      2.00000
    133     -10.9638      2.00000
    134     -10.9449      2.00000
    135     -10.9047      2.00000
    136     -10.8223      2.00000
    137     -10.6957      2.00000
    138     -10.5847      2.00000
    139     -10.5531      2.00000
    140     -10.5100      2.00000
    141     -10.4359      2.00000
    142     -10.4221      2.00000
    143     -10.4128      2.00000
    144     -10.2539      2.00000
    145     -10.2429      2.00000
    146     -10.0475      2.00000
    147      -9.7759      2.00000
    148      -9.7254      2.00000
    149      -9.4384      2.00000
    150      -9.3807      2.00000
    151      -9.3558      2.00000
    152      -9.3002      2.00000
    153      -9.2819      2.00000
    154      -9.2377      2.00000
    155      -9.0146      2.00000
    156      -8.9666      2.00000
    157      -8.9191      2.00000
    158      -8.8724      2.00000
    159      -8.8411      2.00000
    160      -8.7743      2.00000
    161      -8.6742      2.00000
    162      -8.6646      2.00000
    163      -8.5980      2.00000
    164      -8.5456      2.00000
    165      -8.5285      2.00000
    166      -8.5009      2.00000
    167      -8.4888      2.00000
    168      -8.4513      2.00000
    169      -8.4457      2.00000
    170      -8.4316      2.00000
    171      -8.4164      2.00000
    172      -8.3608      2.00000
    173      -8.3086      2.00000
    174      -8.2932      2.00000
    175      -8.2681      2.00000
    176      -8.2501      2.00000
    177      -8.2442      2.00000
    178      -8.2080      2.00000
    179      -8.1950      2.00000
    180      -8.1261      2.00000
    181      -8.0371      2.00000
    182      -8.0176      2.00000
    183      -7.9941      2.00000
    184      -7.9267      2.00000
    185      -7.8628      2.00000
    186      -7.8444      2.00000
    187      -7.7827      2.00000
    188      -7.7197      2.00000
    189      -7.7104      2.00000
    190      -7.6583      2.00000
    191      -7.6503      2.00000
    192      -7.6052      2.00000
    193      -7.5875      2.00000
    194      -7.5139      2.00000
    195      -7.4980      2.00000
    196      -7.4731      2.00000
    197      -7.3936      2.00000
    198      -7.3519      2.00000
    199      -7.3423      2.00000
    200      -7.0995      2.00000
    201      -7.0159      2.00000
    202      -6.9619      2.00000
    203      -6.9328      2.00000
    204      -6.6537      2.00000
    205      -6.6403      2.00000
    206      -6.5759      2.00000
    207      -6.5412      2.00000
    208      -6.5136      2.00000
    209      -6.5052      2.00000
    210      -6.4777      2.00000
    211      -6.4031      2.00000
    212      -6.3709      2.00000
    213      -6.3021      2.00000
    214      -6.2397      2.00000
    215      -6.2135      2.00000
    216      -6.2005      2.00000
    217      -6.1598      2.00000
    218      -5.8735      2.00000
    219      -5.8340      2.00000
    220      -5.7078      2.00000
    221      -5.6164      2.00000
    222      -5.6033      2.00000
    223      -5.5818      2.00000
    224      -5.5206      2.00000
    225      -5.5010      2.00000
    226      -5.4850      2.00000
    227      -5.4845      2.00000
    228      -5.4736      2.00000
    229      -5.4090      2.00000
    230      -5.3664      2.00000
    231      -5.3181      2.00000
    232      -5.2473      2.00000
    233      -5.1483      2.00000
    234      -5.0861      2.00000
    235      -5.0260      2.00000
    236      -4.9976      2.00000
    237      -4.9328      2.00000
    238      -4.9313      2.00000
    239      -4.8440      2.00000
    240      -4.7788      2.00000
    241      -4.7689      2.00000
    242      -4.7384      2.00000
    243      -4.7033      2.00000
    244      -4.6476      2.00000
    245      -4.5997      2.00000
    246      -4.5929      2.00000
    247      -4.5910      2.00000
    248      -4.5142      2.00000
    249      -4.4898      2.00000
    250      -4.4819      2.00000
    251      -4.4680      2.00000
    252      -4.4049      2.00000
    253      -4.3777      2.00000
    254      -4.3745      2.00000
    255      -4.3231      2.00000
    256      -4.2702      2.00000
    257      -4.2687      2.00000
    258      -4.2318      2.00000
    259      -4.2053      2.00000
    260      -3.9822      2.00000
    261      -3.8058      2.00000
    262      -3.6996      2.00000
    263      -3.6092      2.00000
    264      -3.6087      2.00000
    265      -3.5513      2.00000
    266      -3.3249      2.00000
    267      -3.3062      2.00000
    268      -3.2406      2.00000
    269      -2.8556      2.00000
    270      -2.7839      2.00000
    271      -2.7465      2.00000
    272      -2.7313      2.00000
    273      -2.5985      2.00000
    274      -2.5921      2.00000
    275      -2.5360      2.00000
    276      -2.5118      1.99993
    277      -2.4519      1.97666
    278      -2.4361      1.93158
    279      -2.3950      1.49109
    280      -2.3823      1.23542
    281      -2.3741      1.05461
    282      -2.3608      0.75798
    283      -1.5245      0.00000
    284      -1.4380      0.00000
    285      -1.2492      0.00000
    286      -1.1785      0.00000
    287      -0.0596      0.00000
    288      -0.0236      0.00000
    289       0.2542      0.00000
    290       0.3685      0.00000
    291       0.4372      0.00000
    292       0.5628      0.00000
    293       0.6150      0.00000
    294       0.6915      0.00000
    295       1.0229      0.00000
    296       1.1239      0.00000
    297       1.1433      0.00000
    298       1.2416      0.00000
    299       1.2521      0.00000
    300       1.3080      0.00000
    301       1.5438      0.00000
    302       1.5529      0.00000
    303       1.6764      0.00000
    304       1.8158      0.00000
    305       1.8303      0.00000
    306       2.0100      0.00000
    307       2.0807      0.00000
    308       2.1099      0.00000
    309       2.1503      0.00000
    310       2.1511      0.00000
    311       2.2383      0.00000
    312       2.2449      0.00000
    313       2.2910      0.00000
    314       2.3361      0.00000
    315       2.4110      0.00000
    316       2.4876      0.00000
    317       2.5335      0.00000
    318       2.6076      0.00000
    319       2.6079      0.00000
    320       2.6511      0.00000
    321       2.7671      0.00000
    322       2.7941      0.00000
    323       2.8068      0.00000
    324       2.8341      0.00000
    325       2.8441      0.00000
    326       2.9071      0.00000
    327       2.9152      0.00000
    328       2.9944      0.00000
    329       3.0920      0.00000
    330       3.1138      0.00000
    331       3.1186      0.00000
    332       3.1856      0.00000
    333       3.2422      0.00000
    334       3.2528      0.00000
    335       3.2840      0.00000
    336       3.3012      0.00000
    337       3.3649      0.00000
    338       3.3776      0.00000
    339       3.4119      0.00000
    340       3.4195      0.00000
    341       3.4518      0.00000
    342       3.5031      0.00000
    343       3.5733      0.00000
    344       3.6109      0.00000
    345       3.6269      0.00000
    346       3.6939      0.00000
    347       3.7136      0.00000
    348       3.7675      0.00000
    349       3.7705      0.00000
    350       3.7947      0.00000
    351       3.8608      0.00000
    352       3.9594      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.658  -0.336   0.000  -0.008  -0.001   0.000  -0.007  -0.001
 -0.336  -1.838   0.000  -0.011  -0.000   0.000  -0.011  -0.000
  0.000   0.000 -17.336  -0.000   0.000 -17.069  -0.000   0.000
 -0.008  -0.011  -0.000 -17.343  -0.004  -0.000 -17.076  -0.004
 -0.001  -0.000   0.000  -0.004 -17.345   0.000  -0.004 -17.077
  0.000   0.000 -17.069  -0.000   0.000 -16.799  -0.000   0.000
 -0.007  -0.011  -0.000 -17.076  -0.004  -0.000 -16.806  -0.004
 -0.001  -0.000   0.000  -0.004 -17.077   0.000  -0.004 -16.807
  0.000   0.000  -0.001   0.000   0.000  -0.001   0.000   0.000
 -0.000  -0.000  -0.009   0.000   0.000  -0.009   0.000   0.000
 -0.002  -0.000  -0.000  -0.012   0.001  -0.000  -0.011   0.001
 -0.003  -0.001   0.000  -0.001  -0.009   0.000  -0.001  -0.009
 -0.004  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.000  -0.163   0.003   0.000   0.166  -0.003   0.000   0.000   0.001   0.002   0.003
 -0.004   0.260   0.000   0.374  -0.046   0.000  -0.279   0.041   0.000   0.000  -0.000  -0.016  -0.014
  0.000   0.000   4.093   0.000   0.000  -2.037   0.000   0.000  -0.044   0.083   0.000   0.000   0.000
 -0.163   0.374   0.000   3.337  -0.498   0.000  -1.387   0.447   0.000   0.000   0.103  -0.049  -0.026
  0.003  -0.046   0.000  -0.498   3.008   0.000   0.447  -1.073   0.000   0.000  -0.024   0.022   0.044
  0.000   0.000  -2.037   0.000   0.000   1.996   0.000   0.000   0.039  -0.060   0.000   0.000   0.000
  0.166  -0.279   0.000  -1.387   0.447   0.000   1.445  -0.398   0.000   0.000  -0.073   0.044   0.024
 -0.003   0.041   0.000   0.447  -1.073   0.000  -0.398   1.148   0.000   0.000   0.021  -0.005  -0.038
  0.000   0.000  -0.044   0.000   0.000   0.039   0.000   0.000   0.009  -0.002   0.000   0.000   0.000
  0.000   0.000   0.083   0.000   0.000  -0.060   0.000   0.000  -0.002   0.012   0.000   0.000   0.000
  0.001  -0.000   0.000   0.103  -0.024   0.000  -0.073   0.021   0.000   0.000   0.008  -0.002   0.000
  0.002  -0.016   0.000  -0.049   0.022   0.000   0.044  -0.005   0.000   0.000  -0.002   0.004  -0.000
  0.003  -0.014   0.000  -0.026   0.044   0.000   0.024  -0.038   0.000   0.000   0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193261
  Edisp (eV):   -9.41526

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  111373.34523110925.75100************    -0.00000    -0.00000   280.70499
  Hartree120452.79475120354.51703************    -0.00000    -0.00000   243.99743
  E(xc)   -2502.33855 -2504.45755 -2500.39329     0.00000    -0.00000     0.79253
  Local  ************************224912.90849     0.00000    -0.00000  -520.85586
  n-local  -661.33944  -666.04333  -677.62110    -0.00000     0.00000    -2.76419
  augment   149.24852   160.07252   157.62512    -0.00000     0.00000    -0.05057
  Kinetic 10157.24115 10305.46235 10224.86584    -0.00000     0.00000     0.06946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.28564   -10.98945    -8.21640    -0.00000     0.00000     0.05609
  -------------------------------------------------------------------------------------
  Total      12.01623     6.27435    -2.46424     0.00000     0.00000     1.94989
  in kB       5.22517     2.72836    -1.07156     0.00000     0.00000     0.84789
  external pressure =        2.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.113E+03 -.283E-12 0.652E+03   -.113E+03 -.561E-12 -.656E+03   -.120E+00 0.000E+00 0.407E+01   0.121E+00 -.139E-11 -.563E+00
   -.650E+02 -.736E-12 0.929E+02   0.662E+02 -.191E-11 -.954E+02   -.108E+01 0.000E+00 0.291E+01   0.156E-01 -.535E-12 -.438E+00
   0.575E+02 -.476E+02 0.233E+02   -.582E+02 0.477E+02 -.271E+02   0.652E+00 -.629E-02 0.422E+01   -.981E-03 -.434E-01 -.443E+00
   0.575E+02 0.476E+02 0.233E+02   -.582E+02 -.477E+02 -.271E+02   0.652E+00 0.629E-02 0.422E+01   -.981E-03 0.434E-01 -.443E+00
   -.700E+02 -.595E-12 0.892E+02   0.702E+02 0.970E-12 -.922E+02   -.160E+00 0.000E+00 0.341E+01   0.224E-01 0.383E-12 -.427E+00
   0.960E+02 -.147E-11 0.651E+03   -.959E+02 0.597E-12 -.655E+03   -.159E+00 0.000E+00 0.438E+01   0.146E-01 0.376E-12 -.353E+00
   -.516E+02 -.826E+02 0.689E+03   0.522E+02 0.821E+02 -.693E+03   -.390E+00 0.506E+00 0.411E+01   -.124E+00 0.116E-01 -.477E+00
   -.516E+02 0.826E+02 0.689E+03   0.522E+02 -.821E+02 -.693E+03   -.390E+00 -.506E+00 0.411E+01   -.124E+00 -.116E-01 -.477E+00
   0.354E+00 -.206E+01 0.772E+02   -.119E+00 0.151E+01 -.792E+02   -.171E+00 0.577E+00 0.188E+01   0.421E-02 -.158E-01 -.115E+00
   0.354E+00 0.206E+01 0.772E+02   -.119E+00 -.151E+01 -.792E+02   -.171E+00 -.577E+00 0.188E+01   0.421E-02 0.158E-01 -.115E+00
   -.694E+01 -.404E+01 -.283E+03   0.671E+01 0.395E+01 0.281E+03   0.297E-01 0.504E-01 0.276E+01   0.126E-02 0.106E-01 -.764E-01
   -.694E+01 0.404E+01 -.283E+03   0.671E+01 -.395E+01 0.281E+03   0.297E-01 -.504E-01 0.276E+01   0.126E-02 -.106E-01 -.764E-01
   0.106E+02 0.288E-13 -.307E+03   -.118E+02 0.235E-12 0.305E+03   0.118E+01 0.000E+00 0.184E+01   0.362E-01 -.938E-13 -.907E-01
   0.184E+02 -.495E-12 -.303E+03   -.189E+02 0.287E-11 0.301E+03   0.675E+00 0.000E+00 0.201E+01   0.291E-01 0.367E-13 -.875E-01
   -.293E+01 0.540E+01 -.285E+03   0.230E+01 -.468E+01 0.282E+03   0.712E+00 -.280E+00 0.319E+01   -.234E-02 -.241E-01 -.765E-01
   -.293E+01 -.540E+01 -.285E+03   0.230E+01 0.468E+01 0.282E+03   0.712E+00 0.280E+00 0.319E+01   -.234E-02 0.241E-01 -.765E-01
   -.270E+01 0.717E+01 -.449E+03   0.244E+01 -.739E+01 0.444E+03   0.330E+00 0.429E+00 0.520E+01   0.257E-01 -.602E-01 -.323E+00
   -.270E+01 -.717E+01 -.449E+03   0.244E+01 0.739E+01 0.444E+03   0.330E+00 -.429E+00 0.520E+01   0.257E-01 0.602E-01 -.323E+00
   -.111E+01 -.573E+01 -.429E+03   0.176E+01 0.648E+01 0.423E+03   -.296E+00 -.101E+01 0.532E+01   0.111E-01 0.227E-01 -.303E+00
   -.111E+01 0.573E+01 -.429E+03   0.176E+01 -.648E+01 0.423E+03   -.296E+00 0.101E+01 0.532E+01   0.111E-01 -.227E-01 -.303E+00
   0.168E+02 0.109E+01 0.777E+03   -.169E+02 -.237E+01 -.783E+03   -.378E-02 0.117E+01 0.587E+01   0.742E-02 0.337E-01 -.324E+00
   0.168E+02 -.109E+01 0.777E+03   -.169E+02 0.237E+01 -.783E+03   -.378E-02 -.117E+01 0.587E+01   0.742E-02 -.337E-01 -.324E+00
   -.394E+01 0.724E+01 0.777E+03   0.296E+01 -.744E+01 -.780E+03   0.121E+01 0.635E-01 0.304E+01   -.247E-01 0.511E-01 -.163E+00
   -.394E+01 -.724E+01 0.777E+03   0.296E+01 0.744E+01 -.780E+03   0.121E+01 -.635E-01 0.304E+01   -.247E-01 -.511E-01 -.163E+00
   0.765E+02 -.275E-12 0.758E+00   -.767E+02 -.144E-11 -.109E+01   0.147E+00 0.000E+00 0.549E+00   -.259E-01 -.413E-12 -.401E+00
   -.808E+02 0.297E-11 -.391E+03   0.810E+02 -.169E-11 0.391E+03   -.144E+00 0.000E+00 0.624E+00   -.757E-02 -.345E-12 -.351E+00
   -.289E+02 -.844E+02 -.171E+03   0.294E+02 0.848E+02 0.170E+03   -.404E+00 -.283E+00 0.972E+00   -.105E-01 -.228E-01 -.336E+00
   -.289E+02 0.844E+02 -.171E+03   0.294E+02 -.848E+02 0.170E+03   -.404E+00 0.283E+00 0.972E+00   -.105E-01 0.228E-01 -.336E+00
   -.342E+02 -.134E-12 0.447E+03   0.344E+02 0.617E-12 -.449E+03   -.166E+00 0.000E+00 0.162E+01   -.224E-02 0.671E-12 -.304E+00
   0.526E+02 0.203E-11 0.836E+03   -.530E+02 0.369E-12 -.837E+03   0.392E+00 0.000E+00 0.149E+01   0.716E-02 0.436E-12 -.200E+00
   0.121E+02 -.882E+02 0.613E+03   -.124E+02 0.883E+02 -.614E+03   0.230E+00 -.583E-03 0.154E+01   0.479E-01 -.117E-01 -.303E+00
   0.121E+02 0.882E+02 0.613E+03   -.124E+02 -.883E+02 -.614E+03   0.230E+00 0.583E-03 0.154E+01   0.479E-01 0.117E-01 -.303E+00
   -.701E+02 -.220E+03 -.673E+03   0.788E+02 0.256E+03 0.685E+03   -.885E+01 -.365E+02 -.121E+02   -.928E-02 -.699E-02 -.282E+00
   -.701E+02 0.220E+03 -.673E+03   0.788E+02 -.256E+03 0.685E+03   -.885E+01 0.365E+02 -.121E+02   -.928E-02 0.699E-02 -.282E+00
   -.815E+02 0.221E+03 -.668E+03   0.916E+02 -.256E+03 0.680E+03   -.102E+02 0.355E+02 -.117E+02   0.296E-02 -.308E-01 -.293E+00
   -.815E+02 -.221E+03 -.668E+03   0.916E+02 0.256E+03 0.680E+03   -.102E+02 -.355E+02 -.117E+02   0.296E-02 0.308E-01 -.293E+00
   0.231E+03 -.526E+01 -.597E+03   -.270E+03 0.134E+02 0.604E+03   0.395E+02 -.812E+01 -.656E+01   -.404E-02 -.812E-01 -.347E+00
   0.231E+03 0.526E+01 -.597E+03   -.270E+03 -.134E+02 0.604E+03   0.395E+02 0.812E+01 -.656E+01   -.404E-02 0.812E-01 -.347E+00
   -.966E+02 -.174E+03 -.653E+03   0.115E+03 0.203E+03 0.665E+03   -.189E+02 -.295E+02 -.117E+02   0.835E-01 -.589E-01 -.348E+00
   -.966E+02 0.174E+03 -.653E+03   0.115E+03 -.203E+03 0.665E+03   -.189E+02 0.295E+02 -.117E+02   0.835E-01 0.589E-01 -.348E+00
   -.892E+02 0.164E+03 -.658E+03   0.108E+03 -.192E+03 0.670E+03   -.190E+02 0.286E+02 -.127E+02   0.681E-01 0.296E-01 -.325E+00
   -.892E+02 -.164E+03 -.658E+03   0.108E+03 0.192E+03 0.670E+03   -.190E+02 -.286E+02 -.127E+02   0.681E-01 -.296E-01 -.325E+00
   0.219E+03 0.689E+01 -.600E+03   -.256E+03 -.150E+02 0.607E+03   0.377E+02 0.806E+01 -.703E+01   0.516E-03 0.432E-01 -.332E+00
   0.219E+03 -.689E+01 -.600E+03   -.256E+03 0.150E+02 0.607E+03   0.377E+02 -.806E+01 -.703E+01   0.516E-03 -.432E-01 -.332E+00
   -.281E+02 -.400E+02 0.914E+02   0.323E+02 0.445E+02 -.141E+03   -.427E+01 -.447E+01 0.500E+02   0.205E-01 -.365E-01 -.318E+00
   -.281E+02 0.400E+02 0.914E+02   0.323E+02 -.445E+02 -.141E+03   -.427E+01 0.447E+01 0.500E+02   0.205E-01 0.365E-01 -.318E+00
   -.215E+02 0.691E+01 0.124E+03   0.265E+02 -.780E+01 -.174E+03   -.510E+01 0.918E+00 0.519E+02   0.282E-02 0.219E-02 -.315E+00
   -.215E+02 -.691E+01 0.124E+03   0.265E+02 0.780E+01 -.174E+03   -.510E+01 -.918E+00 0.519E+02   0.282E-02 -.219E-02 -.315E+00
   0.686E+02 0.545E-12 -.670E+03   -.413E+02 -.150E-11 0.679E+03   -.278E+02 0.000E+00 -.859E+01   -.388E-01 0.735E-13 -.479E+00
   -.374E+01 0.642E+02 -.775E+01   0.866E+01 -.299E+02 0.138E+02   -.437E+01 -.338E+02 -.515E+01   0.213E-01 -.131E-01 -.311E+00
   -.374E+01 -.642E+02 -.775E+01   0.866E+01 0.299E+02 0.138E+02   -.437E+01 0.338E+02 -.515E+01   0.213E-01 0.131E-01 -.311E+00
   -.111E+03 -.301E+02 -.797E+03   0.129E+03 0.221E+02 0.825E+03   -.187E+02 0.793E+01 -.276E+02   0.824E-02 -.190E-01 -.233E+00
   -.111E+03 0.301E+02 -.797E+03   0.129E+03 -.221E+02 0.825E+03   -.187E+02 -.793E+01 -.276E+02   0.824E-02 0.190E-01 -.233E+00
   -.720E+02 0.174E+02 -.793E+03   0.717E+02 -.333E+01 0.824E+03   0.186E+00 -.142E+02 -.309E+02   0.915E-03 -.904E-02 -.242E+00
   -.720E+02 -.174E+02 -.793E+03   0.717E+02 0.333E+01 0.824E+03   0.186E+00 0.142E+02 -.309E+02   0.915E-03 0.904E-02 -.242E+00
   0.124E+02 0.287E+02 -.817E+01   -.280E+02 -.665E+01 -.159E+02   0.156E+02 -.221E+02 0.243E+02   -.124E-01 -.910E-02 -.329E+00
   0.124E+02 -.287E+02 -.817E+01   -.280E+02 0.665E+01 -.159E+02   0.156E+02 0.221E+02 0.243E+02   -.124E-01 0.910E-02 -.329E+00
   -.173E+02 0.402E-11 0.674E+03   -.107E+02 -.414E-12 -.712E+03   0.278E+02 0.000E+00 0.388E+02   -.912E-01 -.520E-12 -.242E+00
   0.104E+03 -.218E+03 0.995E+03   -.128E+03 0.256E+03 -.102E+04   0.234E+02 -.371E+02 0.233E+02   -.366E-01 0.984E-02 -.308E-01
   0.104E+03 0.218E+03 0.995E+03   -.128E+03 -.256E+03 -.102E+04   0.234E+02 0.371E+02 0.233E+02   -.366E-01 -.984E-02 -.308E-01
   0.129E+03 0.248E+03 0.940E+03   -.155E+03 -.288E+03 -.955E+03   0.264E+02 0.401E+02 0.158E+02   0.107E+00 0.205E+00 -.449E-01
   0.129E+03 -.248E+03 0.940E+03   -.155E+03 0.288E+03 -.955E+03   0.264E+02 -.401E+02 0.158E+02   0.107E+00 -.205E+00 -.449E-01
   -.243E+03 0.189E+02 0.977E+03   0.289E+03 -.245E+02 -.997E+03   -.448E+02 0.548E+01 0.205E+02   -.197E+00 0.559E-01 -.281E-01
   -.243E+03 -.189E+02 0.977E+03   0.289E+03 0.245E+02 -.997E+03   -.448E+02 -.548E+01 0.205E+02   -.197E+00 -.559E-01 -.281E-01
   0.132E+03 -.202E+03 0.996E+03   -.150E+03 0.242E+03 -.102E+04   0.177E+02 -.395E+02 0.247E+02   0.109E+00 -.746E-01 0.450E-02
   0.132E+03 0.202E+03 0.996E+03   -.150E+03 -.242E+03 -.102E+04   0.177E+02 0.395E+02 0.247E+02   0.109E+00 0.746E-01 0.450E-02
   0.936E+02 0.220E+03 0.100E+04   -.108E+03 -.260E+03 -.103E+04   0.144E+02 0.405E+02 0.247E+02   0.115E-01 0.721E-01 -.255E-01
   0.936E+02 -.220E+03 0.100E+04   -.108E+03 0.260E+03 -.103E+04   0.144E+02 -.405E+02 0.247E+02   0.115E-01 -.721E-01 -.255E-01
   -.248E+03 0.374E+01 0.917E+03   0.291E+03 0.731E+00 -.933E+03   -.426E+02 -.453E+01 0.162E+02   0.640E-02 0.795E-01 -.693E-01
   -.248E+03 -.374E+01 0.917E+03   0.291E+03 -.731E+00 -.933E+03   -.426E+02 0.453E+01 0.162E+02   0.640E-02 -.795E-01 -.693E-01
   0.459E+01 -.662E+02 0.297E+03   -.159E+01 0.763E+02 -.265E+03   -.308E+01 -.100E+02 -.323E+02   0.473E-02 0.193E-01 -.484E+00
   0.459E+01 0.662E+02 0.297E+03   -.159E+01 -.763E+02 -.265E+03   -.308E+01 0.100E+02 -.323E+02   0.473E-02 -.193E-01 -.484E+00
   0.745E+02 0.372E+02 0.287E+03   -.814E+02 -.394E+02 -.248E+03   0.675E+01 0.218E+01 -.386E+02   -.751E-02 0.383E-01 -.281E+00
   0.745E+02 -.372E+02 0.287E+03   -.814E+02 0.394E+02 -.248E+03   0.675E+01 -.218E+01 -.386E+02   -.751E-02 -.383E-01 -.281E+00
   0.102E+02 0.213E-12 -.924E+03   -.427E+02 -.104E-11 0.907E+03   0.320E+02 0.000E+00 0.176E+02   0.143E+00 0.397E-12 -.109E+00
   0.480E+02 0.262E-12 -.711E+03   -.224E+02 0.114E-11 0.704E+03   -.258E+02 0.000E+00 0.749E+01   -.760E-01 -.277E-12 -.517E+00
   -.825E+01 -.368E-12 -.923E+03   -.262E+02 -.956E-13 0.910E+03   0.338E+02 0.000E+00 0.139E+02   0.180E+00 -.283E-12 -.132E+00
   -.191E+02 0.405E+02 0.383E+03   0.836E+00 -.133E+02 -.387E+03   0.184E+02 -.274E+02 0.437E+01   -.958E-02 0.737E-01 -.292E+00
   -.191E+02 -.405E+02 0.383E+03   0.836E+00 0.133E+02 -.387E+03   0.184E+02 0.274E+02 0.437E+01   -.958E-02 -.737E-01 -.292E+00
   0.330E+02 0.196E+02 -.898E+03   -.253E+02 -.427E+02 0.879E+03   -.733E+01 0.232E+02 0.186E+02   -.113E+00 -.199E+00 -.132E+00
   0.330E+02 -.196E+02 -.898E+03   -.253E+02 0.427E+02 0.879E+03   -.733E+01 -.232E+02 0.186E+02   -.113E+00 0.199E+00 -.132E+00
   0.829E+01 -.976E+01 -.897E+03   0.547E+01 0.341E+02 0.884E+03   -.136E+02 -.244E+02 0.130E+02   -.789E-01 0.157E+00 -.141E+00
   0.829E+01 0.976E+01 -.897E+03   0.547E+01 -.341E+02 0.884E+03   -.136E+02 0.244E+02 0.130E+02   -.789E-01 -.157E+00 -.141E+00
   -.534E+02 0.351E+02 0.435E+03   0.615E+02 -.118E+02 -.418E+03   -.820E+01 -.233E+02 -.166E+02   0.371E-01 0.811E-01 -.314E+00
   -.534E+02 -.351E+02 0.435E+03   0.615E+02 0.118E+02 -.418E+03   -.820E+01 0.233E+02 -.166E+02   0.371E-01 -.811E-01 -.314E+00
   0.776E+02 -.286E-13 -.216E+03   -.624E+02 0.110E-11 0.231E+03   -.153E+02 0.000E+00 -.146E+02   -.327E-01 0.816E-13 -.344E+00
   0.265E+02 0.403E-12 -.174E+02   -.270E+02 -.257E-12 0.124E+02   0.721E+00 0.000E+00 0.539E+01   -.401E-02 -.135E-13 -.660E-01
   0.866E+02 -.188E-12 -.145E+03   -.941E+02 -.246E-12 0.148E+03   0.761E+01 0.000E+00 -.310E+01   -.232E-01 0.267E-13 -.623E-01
   0.382E+02 0.296E+02 0.679E+02   -.429E+02 -.318E+02 -.729E+02   0.429E+01 0.175E+01 0.454E+01   0.595E-02 -.116E-02 -.507E-01
   0.382E+02 -.296E+02 0.679E+02   -.429E+02 0.318E+02 -.729E+02   0.429E+01 -.175E+01 0.454E+01   0.595E-02 0.116E-02 -.507E-01
   -.237E+02 0.762E+02 -.498E+02   0.261E+02 -.830E+02 0.539E+02   -.239E+01 0.675E+01 -.396E+01   0.234E-02 -.917E-03 -.520E-01
   -.237E+02 -.762E+02 -.498E+02   0.261E+02 0.830E+02 0.539E+02   -.239E+01 -.675E+01 -.396E+01   0.234E-02 0.917E-03 -.520E-01
   -.406E+02 -.196E+02 -.483E+02   0.433E+02 0.201E+02 0.441E+02   -.271E+01 -.562E+00 0.445E+01   -.556E-03 -.332E-02 -.461E-01
   -.406E+02 0.196E+02 -.483E+02   0.433E+02 -.201E+02 0.441E+02   -.271E+01 0.562E+00 0.445E+01   -.556E-03 0.332E-02 -.461E-01
   0.262E+02 -.396E+02 -.102E+03   -.325E+02 0.433E+02 0.100E+03   0.623E+01 -.377E+01 0.180E+01   0.704E-02 -.528E-02 -.432E-01
   0.262E+02 0.396E+02 -.102E+03   -.325E+02 -.433E+02 0.100E+03   0.623E+01 0.377E+01 0.180E+01   0.704E-02 0.528E-02 -.432E-01
   -.672E+02 0.256E+02 -.607E+02   0.736E+02 -.271E+02 0.560E+02   -.639E+01 0.146E+01 0.475E+01   -.188E-02 -.481E-03 -.454E-01
   -.672E+02 -.256E+02 -.607E+02   0.736E+02 0.271E+02 0.560E+02   -.639E+01 -.146E+01 0.475E+01   -.188E-02 0.481E-03 -.454E-01
   0.224E+02 0.453E+02 -.846E+02   -.276E+02 -.495E+02 0.819E+02   0.528E+01 0.442E+01 0.289E+01   0.327E-02 0.251E-03 -.433E-01
   0.224E+02 -.453E+02 -.846E+02   -.276E+02 0.495E+02 0.819E+02   0.528E+01 -.442E+01 0.289E+01   0.327E-02 -.251E-03 -.433E-01
   -.152E+01 0.792E+02 0.102E+02   0.251E+01 -.868E+02 -.113E+02   -.892E+00 0.765E+01 0.122E+01   -.322E-02 0.116E-02 -.557E-01
   -.152E+01 -.792E+02 0.102E+02   0.251E+01 0.868E+02 -.113E+02   -.892E+00 -.765E+01 0.122E+01   -.322E-02 -.116E-02 -.557E-01
   -.244E+02 -.150E+02 -.866E+02   0.282E+02 0.168E+02 0.937E+02   -.374E+01 -.195E+01 -.721E+01   -.178E-02 0.431E-04 -.527E-01
   -.244E+02 0.150E+02 -.866E+02   0.282E+02 -.168E+02 0.937E+02   -.374E+01 0.195E+01 -.721E+01   -.178E-02 -.431E-04 -.527E-01
   0.205E+02 -.867E-13 0.383E+01   -.231E+02 -.109E-12 0.340E+01   0.259E+01 0.000E+00 -.745E+01   -.104E-01 -.767E-13 -.482E-01
   -.816E+02 -.227E-12 0.115E+03   0.902E+02 -.806E-13 -.115E+03   -.832E+01 0.000E+00 0.355E+00   -.723E-02 -.103E-12 -.351E-01
   -.103E+02 0.977E-12 -.231E+03   0.110E+02 -.207E-12 0.239E+03   -.757E+00 0.000E+00 -.815E+01   0.170E-01 0.574E-13 0.749E-02
   -.812E+02 0.242E-12 -.115E+03   0.886E+02 -.208E-12 0.111E+03   -.726E+01 0.000E+00 0.378E+01   0.945E-02 0.684E-13 -.261E-01
   0.184E+02 0.628E-13 -.647E+02   -.188E+02 0.195E-12 0.633E+02   0.462E+00 0.000E+00 0.160E+01   -.887E-02 -.178E-13 -.691E-01
   -.213E+02 -.407E-13 -.230E+03   0.228E+02 0.944E-13 0.238E+03   -.162E+01 0.000E+00 -.788E+01   0.218E-01 -.356E-13 0.627E-02
   0.785E+02 0.193E-12 -.174E+03   -.847E+02 0.205E-12 0.179E+03   0.644E+01 0.000E+00 -.481E+01   -.381E-01 -.476E-13 -.552E-01
   -.823E+02 -.179E-12 -.102E+03   0.895E+02 -.228E-12 0.971E+02   -.702E+01 0.000E+00 0.454E+01   0.133E-01 -.395E-13 -.305E-01
   -.603E+02 0.245E+02 -.416E+01   0.666E+02 -.263E+02 0.928E+01   -.611E+01 0.186E+01 -.497E+01   -.157E-02 0.751E-02 -.472E-01
   -.603E+02 -.245E+02 -.416E+01   0.666E+02 0.263E+02 0.928E+01   -.611E+01 -.186E+01 -.497E+01   -.157E-02 -.751E-02 -.472E-01
   0.436E+01 0.554E+02 0.135E+03   -.501E+01 -.607E+02 -.140E+03   0.619E+00 0.532E+01 0.471E+01   -.121E-02 0.142E-01 -.407E-01
   0.436E+01 -.554E+02 0.135E+03   -.501E+01 0.607E+02 -.140E+03   0.619E+00 -.532E+01 0.471E+01   -.121E-02 -.142E-01 -.407E-01
   0.697E+02 -.129E+02 -.196E+03   -.760E+02 0.140E+02 0.201E+03   0.647E+01 -.109E+01 -.476E+01   -.253E-01 -.147E-01 0.193E-02
   0.697E+02 0.129E+02 -.196E+03   -.760E+02 -.140E+02 0.201E+03   0.647E+01 0.109E+01 -.476E+01   -.253E-01 0.147E-01 0.193E-02
   -.390E+02 -.590E+02 -.161E+03   0.432E+02 0.645E+02 0.162E+03   -.431E+01 -.569E+01 -.334E+00   -.139E-01 -.236E-01 -.162E-01
   -.390E+02 0.590E+02 -.161E+03   0.432E+02 -.645E+02 0.162E+03   -.431E+01 0.569E+01 -.334E+00   -.139E-01 0.236E-01 -.162E-01
   0.762E+02 0.161E+02 -.177E+03   -.835E+02 -.173E+02 0.179E+03   0.753E+01 0.116E+01 -.256E+01   -.192E-01 0.880E-02 -.114E-01
   0.762E+02 -.161E+02 -.177E+03   -.835E+02 0.173E+02 0.179E+03   0.753E+01 -.116E+01 -.256E+01   -.192E-01 -.880E-02 -.114E-01
   -.363E+02 0.628E+02 -.169E+03   0.402E+02 -.685E+02 0.171E+03   -.392E+01 0.585E+01 -.140E+01   -.120E-01 0.181E-01 -.141E-01
   -.363E+02 -.628E+02 -.169E+03   0.402E+02 0.685E+02 0.171E+03   -.392E+01 -.585E+01 -.140E+01   -.120E-01 -.181E-01 -.141E-01
   -.724E+01 0.861E+02 0.765E+02   0.692E+01 -.943E+02 -.760E+02   0.447E+00 0.798E+01 -.381E+00   0.202E-02 0.120E-01 -.447E-01
   -.724E+01 -.861E+02 0.765E+02   0.692E+01 0.943E+02 -.760E+02   0.447E+00 -.798E+01 -.381E+00   0.202E-02 -.120E-01 -.447E-01
   0.721E+01 -.806E+01 0.149E+03   -.999E+01 0.934E+01 -.155E+03   0.271E+01 -.129E+01 0.591E+01   0.100E-01 0.170E-01 -.469E-01
   0.721E+01 0.806E+01 0.149E+03   -.999E+01 -.934E+01 -.155E+03   0.271E+01 0.129E+01 0.591E+01   0.100E-01 -.170E-01 -.469E-01
   -.202E+02 0.310E-12 0.421E+02   0.232E+02 0.147E-12 -.472E+02   -.296E+01 0.000E+00 0.487E+01   -.506E-03 0.533E-13 -.531E-01
   0.836E+02 0.212E-12 -.292E+02   -.918E+02 0.186E-12 0.285E+02   0.814E+01 0.000E+00 0.746E+00   -.779E-02 0.345E-14 -.521E-01
 -----------------------------------------------------------------------------------------------
   -.158E+02 0.571E-10 -.278E+03   0.824E-12 -.562E-13 0.227E-12   0.157E+02 0.000E+00 0.302E+03   0.569E-01 0.375E-11 -.236E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.30245      8.02780      2.61785        -0.247895      0.000000     -0.086965
      4.74844      8.02780      5.07104         0.089152      0.000000      0.104054
      5.55408     12.95915      4.85447         0.003349     -0.037733      0.110048
      5.55408      3.09645      4.85447         0.003349      0.037733      0.110048
      0.08606      0.00000      5.01334         0.085777      0.000000      0.147648
      3.70742      0.00000      2.65464        -0.022636      0.000000      0.032249
      2.80186      5.02304      2.71973         0.006482      0.079879     -0.005518
      2.80186     11.03256      2.71973         0.006482     -0.079879     -0.005518
      8.98971     11.96466      3.94178         0.051666      0.031058     -0.235337
      8.98971      4.09094      3.94178         0.051666     -0.031058     -0.235337
      1.23441     11.90745      8.70392        -0.205387     -0.071680     -0.048435
      1.23441      4.14815      8.70392        -0.205387      0.071680     -0.048435
      8.31083      0.00000      8.98609         0.065489      0.000000     -0.218555
      3.51839      8.02780      8.93579         0.172075      0.000000     -0.019854
      6.01239     12.17270      8.75556         0.102613      0.426590      0.014767
      6.01239      3.88290      8.75556         0.102613     -0.426590      0.014767
      8.45709     13.36208      7.19124         0.092923      0.157066      0.259842
      8.45709      2.69352      7.19124         0.092923     -0.157066      0.259842
      3.73673     10.73366      7.18939         0.353765     -0.264714     -0.813900
      3.73673      5.32194      7.18939         0.353765      0.264714     -0.813900
      9.49902      5.35582      1.12428        -0.059018     -0.092653     -0.958509
      9.49902     10.69978      1.12428        -0.059018      0.092653     -0.958509
      4.68054      2.75369      1.21932         0.213469     -0.066419      0.123347
      4.68054     13.30191      1.21932         0.213469      0.066419      0.123347
      1.51994      8.02780      5.28229        -0.044763      0.000000     -0.191965
      7.62412      8.02780      6.76909         0.078095      0.000000      0.153427
      2.79390     14.23636      5.86573         0.002976      0.015526     -0.052911
      2.79390      1.81924      5.86573         0.002976     -0.015526     -0.052911
      6.89214      0.00000      3.66144         0.004279      0.000000      0.023069
      0.71634      0.00000      2.21838        -0.012176      0.000000     -0.134615
      5.69003      6.14985      2.99737        -0.021653     -0.033344     -0.050878
      5.69003      9.90575      2.99737        -0.021653      0.033344     -0.050878
      4.38321     11.92919      7.82203        -0.166150     -0.041127     -0.086648
      4.38321      4.12641      7.82203        -0.166150      0.041127     -0.086648
      9.12023     12.14859      7.79454        -0.054864      0.117281     -0.024176
      9.12023      3.90701      7.79454        -0.054864     -0.117281     -0.024176
      7.03270     13.34325      7.63637         0.258392     -0.086243     -0.336015
      7.03270      2.71235      7.63637         0.258392      0.086243     -0.336015
      9.10367     14.58315      7.82958        -0.238160     -0.067366     -0.067608
      9.10367      1.47245      7.82958        -0.238160      0.067366     -0.067608
      4.36599      9.50717      7.84860        -0.212252      0.128403     -0.182919
      4.36599      6.54843      7.84860        -0.212252     -0.128403     -0.182919
      2.30517     10.76095      7.61961        -0.034003     -0.011921     -0.205121
      2.30517      5.29465      7.61961        -0.034003      0.011921     -0.205121
      8.58867     13.43330      5.75156        -0.056082     -0.041020      0.231598
      8.58867      2.62230      5.75156        -0.056082      0.041020      0.231598
      3.89504     10.70137      5.73764        -0.124099      0.046794      1.230842
      3.89504      5.35423      5.73764        -0.124099     -0.046794      1.230842
      1.71635      8.02780      8.14336        -0.537445      0.000000     -0.399213
      7.50902     10.83636      4.96947         0.613459      0.516273      0.627408
      7.50902      5.21924      4.96947         0.613459     -0.516273      0.627408
      1.95750     13.76707      8.53563         0.064899     -0.090485      0.024750
      1.95750      2.28853      8.53563         0.064899      0.090485      0.024750
      6.83287     10.35186      8.60411        -0.113113     -0.057602      0.041335
      6.83287      5.70374      8.60411        -0.113113      0.057602      0.041335
      0.76857     11.03167      5.20591        -0.050044      0.026006     -0.081364
      0.76857      5.02393      5.20591        -0.050044     -0.026006     -0.081364
      2.85514      8.02780      2.33597        -0.300430      0.000000      0.406687
      3.94887      3.88896      0.63747        -0.107529      0.245271     -0.053166
      3.94887     12.16664      0.63747        -0.107529     -0.245271     -0.053166
      8.70822      4.17370      0.75621        -0.130943     -0.081364      0.247191
      8.70822     11.88190      0.75621        -0.130943      0.081364      0.247191
      1.27872      5.18404      0.65091         0.347643     -0.031580      0.085771
      1.27872     10.87156      0.65091         0.347643      0.031580      0.085771
      8.94393      6.57914      0.51823        -0.227933      0.019152      0.340234
      8.94393      9.47646      0.51823        -0.227933     -0.019152      0.340234
      4.23142      1.49739      0.59327        -0.028299     -0.115889     -0.161890
      4.23142     14.55821      0.59327        -0.028299      0.115889     -0.161890
      6.13801      2.93062      0.95208         0.064108      0.020665      0.073566
      6.13801     13.12498      0.95208         0.064108     -0.020665      0.073566
      9.51770      5.51076      2.66511        -0.091596      0.073905     -0.027591
      9.51770     10.54484      2.66511        -0.091596     -0.073905     -0.027591
      4.43423      2.67909      2.71892        -0.166420      0.060460     -0.394241
      4.43423     13.37651      2.71892        -0.166420     -0.060460     -0.394241
      5.35399      8.02780     10.07824        -0.280126      0.000000      0.278531
      6.45649      0.00000      8.32993        -0.247881      0.000000      0.328138
      0.64897      0.00000      9.93749        -0.407340      0.000000      0.733322
      0.82559      2.69753      3.52424         0.087702     -0.081214     -0.121747
      0.82559     13.35807      3.52424         0.087702      0.081214     -0.121747
      5.48730     13.62026     10.09652         0.217728     -0.136831      0.082839
      5.48730      2.43534     10.09652         0.217728      0.136831      0.082839
      0.55796     10.44445      9.96092         0.093372      0.075533      0.151354
      0.55796      5.61115      9.96092         0.093372     -0.075533      0.151354
      7.56923      2.98410      3.07734        -0.012696      0.053773      0.049404
      7.56923     13.07150      3.07734        -0.012696     -0.053773      0.049404
      5.53217      0.00000      6.11628        -0.220695      0.000000      0.362662
      1.57519      8.02780      7.10024         0.235223      0.000000      0.304458
      0.81389      8.02780      8.51321         0.133472      0.000000      0.085353
      6.84081     10.53879      4.26739        -0.428520     -0.403342     -0.444168
      6.84081      5.51681      4.26739        -0.428520      0.403342     -0.444168
      7.78740     10.02159      5.43142        -0.000667     -0.080127      0.000313
      7.78740      6.03401      5.43142        -0.000667      0.080127      0.000313
      2.46485     13.88088      7.61110        -0.046159     -0.084230      0.177111
      2.46485      2.17472      7.61110        -0.046159      0.084230      0.177111
      1.12484     14.25884      8.29241        -0.075522     -0.049004      0.142382
      1.12484      1.79676      8.29241        -0.075522      0.049004      0.142382
      7.60646     10.17830      8.01888        -0.011189      0.012748      0.020165
      7.60646      5.87730      8.01888        -0.011189     -0.012748      0.020165
      6.12254      9.76206      8.21050         0.049071      0.164447      0.121519
      6.12254      6.29354      8.21050         0.049071     -0.164447      0.121519
      0.89272     10.05889      5.07566         0.075883      0.037987      0.050957
      0.89272      5.99671      5.07566         0.075883     -0.037987      0.050957
      1.20152     11.24469      6.05011         0.025802     -0.099958     -0.151528
      1.20152      4.81091      6.05011         0.025802      0.099958     -0.151528
      2.57616      8.02780      3.27813         0.031071      0.000000     -0.265308
      3.82959      8.02780      2.33850         0.264458      0.000000     -0.122795
      5.47162      8.02780     11.05133        -0.017236      0.000000     -0.329658
      6.23418      8.02780      9.64761         0.071753      0.000000      0.064087
      6.03788      0.00000      7.26170         0.070501      0.000000      0.150372
      0.87287      0.00000     10.89665        -0.126276      0.000000     -0.560829
      5.67485      0.00000      8.91566         0.233531      0.000000     -0.116967
      1.47849      0.00000      9.42537         0.254991      0.000000      0.063833
      1.56250      2.45760      4.12331         0.075040      0.092326      0.092357
      1.56250     13.59800      4.12331         0.075040     -0.092326      0.092357
      0.75026      1.92612      2.87859        -0.049068      0.055244      0.019074
      0.75026     14.12948      2.87859        -0.049068     -0.055244      0.019074
      4.71008     13.76305     10.67755         0.184432     -0.023277     -0.099058
      4.71008      2.29255     10.67755         0.184432      0.023277     -0.099058
      6.08171     14.43185     10.15744        -0.141430     -0.182227      0.116352
      6.08171      1.62375     10.15744        -0.141430      0.182227      0.116352
      9.24221     10.29093     10.27736         0.173413      0.028939     -0.043711
      9.24221      5.76467     10.27736         0.173413     -0.028939     -0.043711
      1.09247      9.61498     10.16152        -0.041814      0.132773      0.009321
      1.09247      6.44062     10.16152        -0.041814     -0.132773      0.009321
      7.51335      2.00503      3.13016         0.139943     -0.130020      0.072499
      7.51335     14.05057      3.13016         0.139943      0.130020      0.072499
      7.13317      3.16207      2.16999        -0.045293      0.035670     -0.046967
      7.13317     12.89353      2.16999        -0.045293     -0.035670     -0.046967
      6.04845      0.00000      5.22198         0.017352      0.000000     -0.349920
      4.55692      0.00000      6.01567        -0.058769      0.000000     -0.087125
 -----------------------------------------------------------------------------------
    total drift:                               -0.011476      0.000000     -0.019907


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -660.3094844322 eV

  energy  without entropy=     -660.2217294894  energy(sigma->0) =     -660.26560696
 
 d Force = 0.1307009E+00[ 0.225E-01, 0.239E+00]  d Energy = 0.1312392E+00-0.538E-03
 d Force = 0.2697063E+03[ 0.272E+03, 0.268E+03]  d Ewald  = 0.2697108E+03-0.452E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1107398E+00  (-0.3188922E+01)
 number of electron     559.9999865 magnetization 
 augmentation part       34.5531174 magnetization 

  free energy =  -0.651004896360E+03  energy without entropy=  -0.650917929668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.7088713E+00  (-0.5456757E+00)
 number of electron     559.9999882 magnetization 
 augmentation part       34.2210170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1229
  0.1229

  free energy =  -0.651713767659E+03  energy without entropy=  -0.651713652552E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.6442313E+00  (-0.3073599E+00)
 number of electron     559.9999861 magnetization 
 augmentation part       34.4188444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2892
  0.4853  0.0930

  free energy =  -0.651069536313E+03  energy without entropy=  -0.650990034887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1755935E+00  (-0.2478101E+00)
 number of electron     559.9999870 magnetization 
 augmentation part       34.8605837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3752
  0.9374  0.1049  0.0833

  free energy =  -0.651245129811E+03  energy without entropy=  -0.651213910618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1846020E+00  (-0.5171988E-01)
 number of electron     559.9999869 magnetization 
 augmentation part       34.5075906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6049
  1.1635  1.0678  0.0940  0.0940

  free energy =  -0.651060527856E+03  energy without entropy=  -0.650974309611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5910445E-02  (-0.2546777E-01)
 number of electron     559.9999864 magnetization 
 augmentation part       34.5533223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6688
  1.7499  0.9446  0.4622  0.0937  0.0937

  free energy =  -0.651066438301E+03  energy without entropy=  -0.650982504874E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3249489E-02  (-0.1283483E-01)
 number of electron     559.9999864 magnetization 
 augmentation part       34.4998421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  2.0122  0.9271  0.5742  0.0937  0.0937  0.2704

  free energy =  -0.651063188811E+03  energy without entropy=  -0.650978474335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.5010413E-02  (-0.7594537E-02)
 number of electron     559.9999866 magnetization 
 augmentation part       34.4603400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  2.1551  0.9503  0.5551  0.5551  0.0937  0.0937  0.2156

  free energy =  -0.651058178398E+03  energy without entropy=  -0.650971069290E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1215816E-02  (-0.6011445E-03)
 number of electron     559.9999866 magnetization 
 augmentation part       34.4957884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  2.2615  0.9600  0.9600  0.5263  0.5263  0.0937  0.0937  0.2131

  free energy =  -0.651056962582E+03  energy without entropy=  -0.650968535222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1195216E-03  (-0.1801294E-03)
 number of electron     559.9999866 magnetization 
 augmentation part       34.4957884 magnetization 

  free energy =  -0.651057082104E+03  energy without entropy=  -0.650968636240E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5324       2 -39.0131       3 -38.6529       4 -38.6529       5 -39.1038
       6 -37.3449       7 -37.4610       8 -37.4610       9 -42.3259      10 -42.3259
      11 -45.3869      12 -45.3869      13 -45.0817      14 -45.1714      15 -45.4176
      16 -45.4176      17-100.5411      18-100.5411      19-100.4228      20-100.4228
      21 -96.4981      22 -96.4981      23 -96.3971      24 -96.3971      25 -97.8260
      26 -97.7626      27 -97.5235      28 -97.5235      29 -96.9463      30 -95.6051
      31 -95.9344      32 -95.9344      33 -80.1878      34 -80.1878      35 -80.2813
      36 -80.2813      37 -80.2306      38 -80.2306      39 -80.2887      40 -80.2887
      41 -80.2204      42 -80.2204      43 -80.2557      44 -80.2557      45 -79.7558
      46 -79.7558      47 -79.5103      48 -79.5103      49 -80.2294      50 -78.6518
      51 -78.6518      52 -80.2787      53 -80.2787      54 -81.2823      55 -81.2823
      56 -79.1879      57 -79.1879      58 -77.4362      59 -76.3316      60 -76.3316
      61 -76.3702      62 -76.3702      63 -76.3787      64 -76.3787      65 -76.4099
      66 -76.4099      67 -76.2829      68 -76.2829      69 -76.4985      70 -76.4985
      71 -76.6590      72 -76.6590      73 -76.2322      74 -76.2322      75 -81.6365
      76 -79.5265      77 -81.5992      78 -78.3809      79 -78.3809      80 -81.7057
      81 -81.7057      82 -81.6826      83 -81.6826      84 -77.7312      85 -77.7312
      86 -79.5458      87 -42.4968      88 -44.2652      89 -41.2048      90 -41.2048
      91 -42.6328      92 -42.6328      93 -42.4636      94 -42.4636      95 -43.8781
      96 -43.8781      97 -44.5935      98 -44.5935      99 -44.3467     100 -44.3467
     101 -42.5651     102 -42.5651     103 -43.2414     104 -43.2414     105 -41.6061
     106 -41.2707     107 -45.3539     108 -45.2003     109 -41.5181     110 -45.3250
     111 -43.9443     112 -45.2064     113 -42.2031     114 -42.2031     115 -41.2324
     116 -41.2324     117 -45.3313     118 -45.3313     119 -44.5850     120 -44.5850
     121 -45.3008     122 -45.3008     123 -44.5391     124 -44.5391     125 -41.5130
     126 -41.5130     127 -40.1473     128 -40.1473     129 -41.8681     130 -43.0987
 
 
 
 E-fermi :  -2.3709     XC(G=0):  -4.2058     alpha+bet : -3.1975

 Fermi energy:        -2.3709373029

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8387      2.00000
      2     -31.7556      2.00000
      3     -31.4023      2.00000
      4     -31.4023      2.00000
      5     -30.2744      2.00000
      6     -30.2077      2.00000
      7     -30.2075      2.00000
      8     -30.1008      2.00000
      9     -28.9277      2.00000
     10     -28.9217      2.00000
     11     -28.8135      2.00000
     12     -28.8079      2.00000
     13     -26.2058      2.00000
     14     -26.1813      2.00000
     15     -26.1095      2.00000
     16     -26.1037      2.00000
     17     -26.1006      2.00000
     18     -26.0956      2.00000
     19     -25.8755      2.00000
     20     -25.8611      2.00000
     21     -25.0572      2.00000
     22     -25.0560      2.00000
     23     -24.9792      2.00000
     24     -24.9780      2.00000
     25     -24.9774      2.00000
     26     -24.9725      2.00000
     27     -24.8207      2.00000
     28     -24.8181      2.00000
     29     -24.8115      2.00000
     30     -24.7697      2.00000
     31     -24.7410      2.00000
     32     -24.7097      2.00000
     33     -24.6911      2.00000
     34     -24.6456      2.00000
     35     -24.6442      2.00000
     36     -24.5542      2.00000
     37     -24.5274      2.00000
     38     -24.5226      2.00000
     39     -24.5017      2.00000
     40     -24.4387      2.00000
     41     -23.8844      2.00000
     42     -23.8811      2.00000
     43     -23.5376      2.00000
     44     -23.2530      2.00000
     45     -23.2514      2.00000
     46     -22.9948      2.00000
     47     -22.9919      2.00000
     48     -22.3768      2.00000
     49     -22.3733      2.00000
     50     -22.1796      2.00000
     51     -20.9469      2.00000
     52     -20.9101      2.00000
     53     -20.8396      2.00000
     54     -20.8367      2.00000
     55     -20.8334      2.00000
     56     -20.8288      2.00000
     57     -20.7836      2.00000
     58     -20.7768      2.00000
     59     -20.7720      2.00000
     60     -20.7664      2.00000
     61     -20.6759      2.00000
     62     -20.6651      2.00000
     63     -17.5240      2.00000
     64     -17.2312      2.00000
     65     -17.2267      2.00000
     66     -17.1280      2.00000
     67     -16.7081      2.00000
     68     -15.8509      2.00000
     69     -15.7606      2.00000
     70     -15.6860      2.00000
     71     -15.4041      2.00000
     72     -15.3192      2.00000
     73     -15.3099      2.00000
     74     -15.1477      2.00000
     75     -15.1356      2.00000
     76     -15.0625      2.00000
     77     -15.0036      2.00000
     78     -14.9869      2.00000
     79     -14.9748      2.00000
     80     -14.9362      2.00000
     81     -14.9201      2.00000
     82     -14.9113      2.00000
     83     -14.8639      2.00000
     84     -14.8135      2.00000
     85     -14.8075      2.00000
     86     -14.6553      2.00000
     87     -14.2255      2.00000
     88     -14.1772      2.00000
     89     -14.0815      2.00000
     90     -14.0536      2.00000
     91     -14.0163      2.00000
     92     -13.9808      2.00000
     93     -13.8268      2.00000
     94     -13.7938      2.00000
     95     -13.7822      2.00000
     96     -13.7556      2.00000
     97     -13.7527      2.00000
     98     -13.7456      2.00000
     99     -13.7336      2.00000
    100     -13.7042      2.00000
    101     -13.7026      2.00000
    102     -13.6517      2.00000
    103     -13.6136      2.00000
    104     -13.6025      2.00000
    105     -13.5039      2.00000
    106     -13.4522      2.00000
    107     -12.8269      2.00000
    108     -12.8048      2.00000
    109     -12.7262      2.00000
    110     -12.6130      2.00000
    111     -12.5529      2.00000
    112     -12.5466      2.00000
    113     -12.5226      2.00000
    114     -12.3435      2.00000
    115     -12.3380      2.00000
    116     -12.2156      2.00000
    117     -12.0562      2.00000
    118     -12.0173      2.00000
    119     -11.9863      2.00000
    120     -11.9201      2.00000
    121     -11.8611      2.00000
    122     -11.6386      2.00000
    123     -11.5888      2.00000
    124     -11.3445      2.00000
    125     -11.3179      2.00000
    126     -11.2610      2.00000
    127     -11.2541      2.00000
    128     -11.2447      2.00000
    129     -11.2276      2.00000
    130     -11.0919      2.00000
    131     -11.0431      2.00000
    132     -11.0210      2.00000
    133     -10.9713      2.00000
    134     -10.9371      2.00000
    135     -10.9077      2.00000
    136     -10.8548      2.00000
    137     -10.7314      2.00000
    138     -10.5829      2.00000
    139     -10.5635      2.00000
    140     -10.5463      2.00000
    141     -10.4279      2.00000
    142     -10.3903      2.00000
    143     -10.3561      2.00000
    144     -10.2564      2.00000
    145     -10.2466      2.00000
    146     -10.0405      2.00000
    147      -9.7740      2.00000
    148      -9.7195      2.00000
    149      -9.5032      2.00000
    150      -9.4899      2.00000
    151      -9.3623      2.00000
    152      -9.2885      2.00000
    153      -9.2352      2.00000
    154      -9.1147      2.00000
    155      -9.0761      2.00000
    156      -8.9981      2.00000
    157      -8.9869      2.00000
    158      -8.9404      2.00000
    159      -8.8416      2.00000
    160      -8.8009      2.00000
    161      -8.7015      2.00000
    162      -8.6531      2.00000
    163      -8.6211      2.00000
    164      -8.6039      2.00000
    165      -8.5453      2.00000
    166      -8.5384      2.00000
    167      -8.4960      2.00000
    168      -8.4407      2.00000
    169      -8.4219      2.00000
    170      -8.3754      2.00000
    171      -8.3686      2.00000
    172      -8.3412      2.00000
    173      -8.3279      2.00000
    174      -8.3076      2.00000
    175      -8.3057      2.00000
    176      -8.2595      2.00000
    177      -8.2369      2.00000
    178      -8.2211      2.00000
    179      -8.1931      2.00000
    180      -8.1527      2.00000
    181      -8.1050      2.00000
    182      -8.0520      2.00000
    183      -8.0394      2.00000
    184      -7.9259      2.00000
    185      -7.8475      2.00000
    186      -7.8394      2.00000
    187      -7.7759      2.00000
    188      -7.7420      2.00000
    189      -7.7420      2.00000
    190      -7.7009      2.00000
    191      -7.6592      2.00000
    192      -7.6167      2.00000
    193      -7.5277      2.00000
    194      -7.4930      2.00000
    195      -7.4884      2.00000
    196      -7.4490      2.00000
    197      -7.4221      2.00000
    198      -7.3449      2.00000
    199      -7.3421      2.00000
    200      -7.1628      2.00000
    201      -7.0559      2.00000
    202      -7.0260      2.00000
    203      -6.8810      2.00000
    204      -6.6761      2.00000
    205      -6.6176      2.00000
    206      -6.5697      2.00000
    207      -6.5556      2.00000
    208      -6.5399      2.00000
    209      -6.5053      2.00000
    210      -6.4605      2.00000
    211      -6.4213      2.00000
    212      -6.4080      2.00000
    213      -6.3309      2.00000
    214      -6.2774      2.00000
    215      -6.2317      2.00000
    216      -6.2316      2.00000
    217      -6.2244      2.00000
    218      -5.8242      2.00000
    219      -5.7733      2.00000
    220      -5.6819      2.00000
    221      -5.6194      2.00000
    222      -5.6053      2.00000
    223      -5.5925      2.00000
    224      -5.5477      2.00000
    225      -5.5153      2.00000
    226      -5.4996      2.00000
    227      -5.4845      2.00000
    228      -5.4760      2.00000
    229      -5.4088      2.00000
    230      -5.3632      2.00000
    231      -5.3065      2.00000
    232      -5.1900      2.00000
    233      -5.1321      2.00000
    234      -5.0676      2.00000
    235      -5.0342      2.00000
    236      -5.0043      2.00000
    237      -4.9525      2.00000
    238      -4.8814      2.00000
    239      -4.8703      2.00000
    240      -4.8053      2.00000
    241      -4.7842      2.00000
    242      -4.7589      2.00000
    243      -4.7111      2.00000
    244      -4.6508      2.00000
    245      -4.6090      2.00000
    246      -4.5765      2.00000
    247      -4.5626      2.00000
    248      -4.5134      2.00000
    249      -4.4752      2.00000
    250      -4.4612      2.00000
    251      -4.4327      2.00000
    252      -4.4085      2.00000
    253      -4.3865      2.00000
    254      -4.3368      2.00000
    255      -4.2966      2.00000
    256      -4.2711      2.00000
    257      -4.2586      2.00000
    258      -4.2271      2.00000
    259      -4.1924      2.00000
    260      -4.0099      2.00000
    261      -3.8192      2.00000
    262      -3.7345      2.00000
    263      -3.6338      2.00000
    264      -3.6063      2.00000
    265      -3.5812      2.00000
    266      -3.3606      2.00000
    267      -3.3059      2.00000
    268      -3.2056      2.00000
    269      -2.8364      2.00000
    270      -2.7704      2.00000
    271      -2.7123      2.00000
    272      -2.7031      2.00000
    273      -2.6673      2.00000
    274      -2.6184      2.00000
    275      -2.6160      2.00000
    276      -2.5592      2.00000
    277      -2.5376      2.00000
    278      -2.5354      2.00000
    279      -2.4396      1.94777
    280      -2.3637      0.83771
    281      -2.3598      0.75371
    282      -2.2985      0.04037
    283      -1.5827      0.00000
    284      -0.8813      0.00000
    285      -0.7472      0.00000
    286      -0.7100      0.00000
    287      -0.3634      0.00000
    288      -0.3606      0.00000
    289      -0.0421      0.00000
    290       0.0426      0.00000
    291       0.1817      0.00000
    292       0.2731      0.00000
    293       0.5602      0.00000
    294       0.7363      0.00000
    295       0.9290      0.00000
    296       1.0746      0.00000
    297       1.0754      0.00000
    298       1.1717      0.00000
    299       1.3725      0.00000
    300       1.4476      0.00000
    301       1.6354      0.00000
    302       1.6918      0.00000
    303       1.8211      0.00000
    304       1.8501      0.00000
    305       1.8673      0.00000
    306       1.9354      0.00000
    307       1.9673      0.00000
    308       2.0282      0.00000
    309       2.0502      0.00000
    310       2.2190      0.00000
    311       2.2687      0.00000
    312       2.3463      0.00000
    313       2.3893      0.00000
    314       2.4411      0.00000
    315       2.5012      0.00000
    316       2.5062      0.00000
    317       2.6410      0.00000
    318       2.6697      0.00000
    319       2.6847      0.00000
    320       2.7370      0.00000
    321       2.7757      0.00000
    322       2.7980      0.00000
    323       2.8343      0.00000
    324       2.9100      0.00000
    325       2.9298      0.00000
    326       2.9421      0.00000
    327       2.9541      0.00000
    328       3.0345      0.00000
    329       3.0432      0.00000
    330       3.0781      0.00000
    331       3.1239      0.00000
    332       3.1334      0.00000
    333       3.1669      0.00000
    334       3.2163      0.00000
    335       3.2246      0.00000
    336       3.3088      0.00000
    337       3.3123      0.00000
    338       3.3170      0.00000
    339       3.4920      0.00000
    340       3.5120      0.00000
    341       3.5794      0.00000
    342       3.5874      0.00000
    343       3.5932      0.00000
    344       3.6449      0.00000
    345       3.6497      0.00000
    346       3.7132      0.00000
    347       3.7165      0.00000
    348       3.8301      0.00000
    349       3.8842      0.00000
    350       3.9104      0.00000
    351       4.0099      0.00000
    352       4.0879      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8387      2.00000
      2     -31.7556      2.00000
      3     -31.4023      2.00000
      4     -31.4022      2.00000
      5     -30.2744      2.00000
      6     -30.2077      2.00000
      7     -30.2075      2.00000
      8     -30.1008      2.00000
      9     -28.9273      2.00000
     10     -28.9213      2.00000
     11     -28.8140      2.00000
     12     -28.8083      2.00000
     13     -26.2059      2.00000
     14     -26.1813      2.00000
     15     -26.1095      2.00000
     16     -26.1038      2.00000
     17     -26.1011      2.00000
     18     -26.0961      2.00000
     19     -25.8748      2.00000
     20     -25.8605      2.00000
     21     -25.0571      2.00000
     22     -25.0560      2.00000
     23     -24.9793      2.00000
     24     -24.9793      2.00000
     25     -24.9779      2.00000
     26     -24.9738      2.00000
     27     -24.8234      2.00000
     28     -24.8185      2.00000
     29     -24.8018      2.00000
     30     -24.7528      2.00000
     31     -24.7429      2.00000
     32     -24.7256      2.00000
     33     -24.6918      2.00000
     34     -24.6437      2.00000
     35     -24.6406      2.00000
     36     -24.5596      2.00000
     37     -24.5271      2.00000
     38     -24.5233      2.00000
     39     -24.5041      2.00000
     40     -24.4384      2.00000
     41     -23.8842      2.00000
     42     -23.8809      2.00000
     43     -23.5376      2.00000
     44     -23.2529      2.00000
     45     -23.2514      2.00000
     46     -22.9949      2.00000
     47     -22.9921      2.00000
     48     -22.3765      2.00000
     49     -22.3730      2.00000
     50     -22.1796      2.00000
     51     -20.9469      2.00000
     52     -20.9101      2.00000
     53     -20.8377      2.00000
     54     -20.8376      2.00000
     55     -20.8327      2.00000
     56     -20.8313      2.00000
     57     -20.7825      2.00000
     58     -20.7770      2.00000
     59     -20.7731      2.00000
     60     -20.7663      2.00000
     61     -20.6755      2.00000
     62     -20.6650      2.00000
     63     -17.5264      2.00000
     64     -17.2288      2.00000
     65     -17.2237      2.00000
     66     -17.1280      2.00000
     67     -16.7120      2.00000
     68     -15.8509      2.00000
     69     -15.7604      2.00000
     70     -15.6845      2.00000
     71     -15.4037      2.00000
     72     -15.3205      2.00000
     73     -15.3078      2.00000
     74     -15.1432      2.00000
     75     -15.1330      2.00000
     76     -15.0448      2.00000
     77     -15.0052      2.00000
     78     -14.9916      2.00000
     79     -14.9746      2.00000
     80     -14.9355      2.00000
     81     -14.9184      2.00000
     82     -14.9040      2.00000
     83     -14.8622      2.00000
     84     -14.8328      2.00000
     85     -14.7570      2.00000
     86     -14.7162      2.00000
     87     -14.2254      2.00000
     88     -14.1840      2.00000
     89     -14.0812      2.00000
     90     -14.0553      2.00000
     91     -14.0260      2.00000
     92     -14.0012      2.00000
     93     -13.8265      2.00000
     94     -13.7952      2.00000
     95     -13.7868      2.00000
     96     -13.7596      2.00000
     97     -13.7518      2.00000
     98     -13.7397      2.00000
     99     -13.7386      2.00000
    100     -13.7021      2.00000
    101     -13.6980      2.00000
    102     -13.6517      2.00000
    103     -13.6137      2.00000
    104     -13.6040      2.00000
    105     -13.4912      2.00000
    106     -13.4507      2.00000
    107     -12.8192      2.00000
    108     -12.7298      2.00000
    109     -12.7263      2.00000
    110     -12.5897      2.00000
    111     -12.5863      2.00000
    112     -12.5480      2.00000
    113     -12.4987      2.00000
    114     -12.3873      2.00000
    115     -12.3647      2.00000
    116     -12.1883      2.00000
    117     -12.0773      2.00000
    118     -12.0205      2.00000
    119     -11.9841      2.00000
    120     -11.9332      2.00000
    121     -11.8688      2.00000
    122     -11.6424      2.00000
    123     -11.5883      2.00000
    124     -11.3255      2.00000
    125     -11.3087      2.00000
    126     -11.2795      2.00000
    127     -11.2656      2.00000
    128     -11.2459      2.00000
    129     -11.2139      2.00000
    130     -11.1031      2.00000
    131     -11.0443      2.00000
    132     -11.0192      2.00000
    133     -10.9732      2.00000
    134     -10.9327      2.00000
    135     -10.9059      2.00000
    136     -10.8481      2.00000
    137     -10.7176      2.00000
    138     -10.5574      2.00000
    139     -10.5295      2.00000
    140     -10.5202      2.00000
    141     -10.4409      2.00000
    142     -10.4267      2.00000
    143     -10.4015      2.00000
    144     -10.2680      2.00000
    145     -10.2571      2.00000
    146     -10.0406      2.00000
    147      -9.7673      2.00000
    148      -9.7157      2.00000
    149      -9.4359      2.00000
    150      -9.3841      2.00000
    151      -9.3756      2.00000
    152      -9.3207      2.00000
    153      -9.3045      2.00000
    154      -9.2561      2.00000
    155      -9.0432      2.00000
    156      -8.9864      2.00000
    157      -8.9474      2.00000
    158      -8.8862      2.00000
    159      -8.8587      2.00000
    160      -8.7941      2.00000
    161      -8.6928      2.00000
    162      -8.6842      2.00000
    163      -8.6094      2.00000
    164      -8.5817      2.00000
    165      -8.5403      2.00000
    166      -8.5171      2.00000
    167      -8.4987      2.00000
    168      -8.4654      2.00000
    169      -8.4529      2.00000
    170      -8.4363      2.00000
    171      -8.4223      2.00000
    172      -8.3635      2.00000
    173      -8.3230      2.00000
    174      -8.2885      2.00000
    175      -8.2697      2.00000
    176      -8.2465      2.00000
    177      -8.2464      2.00000
    178      -8.2314      2.00000
    179      -8.2115      2.00000
    180      -8.1397      2.00000
    181      -8.0913      2.00000
    182      -8.0187      2.00000
    183      -7.9957      2.00000
    184      -7.9374      2.00000
    185      -7.8628      2.00000
    186      -7.8570      2.00000
    187      -7.7773      2.00000
    188      -7.7098      2.00000
    189      -7.7017      2.00000
    190      -7.6889      2.00000
    191      -7.6578      2.00000
    192      -7.5840      2.00000
    193      -7.5664      2.00000
    194      -7.5297      2.00000
    195      -7.4857      2.00000
    196      -7.4838      2.00000
    197      -7.3959      2.00000
    198      -7.3495      2.00000
    199      -7.3456      2.00000
    200      -7.1334      2.00000
    201      -7.0473      2.00000
    202      -6.9875      2.00000
    203      -6.9452      2.00000
    204      -6.6599      2.00000
    205      -6.6527      2.00000
    206      -6.5843      2.00000
    207      -6.5497      2.00000
    208      -6.5217      2.00000
    209      -6.5179      2.00000
    210      -6.4899      2.00000
    211      -6.4207      2.00000
    212      -6.4070      2.00000
    213      -6.3192      2.00000
    214      -6.2749      2.00000
    215      -6.2175      2.00000
    216      -6.2056      2.00000
    217      -6.1676      2.00000
    218      -5.8572      2.00000
    219      -5.8109      2.00000
    220      -5.6915      2.00000
    221      -5.6216      2.00000
    222      -5.6006      2.00000
    223      -5.5865      2.00000
    224      -5.5303      2.00000
    225      -5.5042      2.00000
    226      -5.4904      2.00000
    227      -5.4818      2.00000
    228      -5.4721      2.00000
    229      -5.4106      2.00000
    230      -5.3366      2.00000
    231      -5.2922      2.00000
    232      -5.2533      2.00000
    233      -5.1511      2.00000
    234      -5.0922      2.00000
    235      -4.9977      2.00000
    236      -4.9818      2.00000
    237      -4.9224      2.00000
    238      -4.8837      2.00000
    239      -4.8604      2.00000
    240      -4.8009      2.00000
    241      -4.7824      2.00000
    242      -4.7517      2.00000
    243      -4.7149      2.00000
    244      -4.6517      2.00000
    245      -4.6100      2.00000
    246      -4.5813      2.00000
    247      -4.5802      2.00000
    248      -4.5059      2.00000
    249      -4.4943      2.00000
    250      -4.4441      2.00000
    251      -4.4407      2.00000
    252      -4.3896      2.00000
    253      -4.3740      2.00000
    254      -4.3708      2.00000
    255      -4.3271      2.00000
    256      -4.2829      2.00000
    257      -4.2815      2.00000
    258      -4.2348      2.00000
    259      -4.2062      2.00000
    260      -4.0134      2.00000
    261      -3.8317      2.00000
    262      -3.7321      2.00000
    263      -3.6397      2.00000
    264      -3.6030      2.00000
    265      -3.5827      2.00000
    266      -3.3592      2.00000
    267      -3.3036      2.00000
    268      -3.2381      2.00000
    269      -2.8361      2.00000
    270      -2.7701      2.00000
    271      -2.7166      2.00000
    272      -2.7056      2.00000
    273      -2.6171      2.00000
    274      -2.6109      2.00000
    275      -2.5471      2.00000
    276      -2.5234      1.99998
    277      -2.4532      1.97995
    278      -2.4390      1.94590
    279      -2.3889      1.38935
    280      -2.3768      1.13217
    281      -2.3757      1.10697
    282      -2.3650      0.86611
    283      -1.5132      0.00000
    284      -1.4347      0.00000
    285      -1.2243      0.00000
    286      -1.1511      0.00000
    287      -0.0320      0.00000
    288       0.0056      0.00000
    289       0.2765      0.00000
    290       0.3871      0.00000
    291       0.4437      0.00000
    292       0.5808      0.00000
    293       0.6095      0.00000
    294       0.6994      0.00000
    295       1.0293      0.00000
    296       1.1278      0.00000
    297       1.1399      0.00000
    298       1.2567      0.00000
    299       1.2678      0.00000
    300       1.3188      0.00000
    301       1.5530      0.00000
    302       1.5646      0.00000
    303       1.6931      0.00000
    304       1.8082      0.00000
    305       1.8411      0.00000
    306       2.0222      0.00000
    307       2.0904      0.00000
    308       2.1228      0.00000
    309       2.1563      0.00000
    310       2.1619      0.00000
    311       2.2413      0.00000
    312       2.2544      0.00000
    313       2.3030      0.00000
    314       2.3496      0.00000
    315       2.4279      0.00000
    316       2.4918      0.00000
    317       2.5371      0.00000
    318       2.6096      0.00000
    319       2.6103      0.00000
    320       2.6627      0.00000
    321       2.7801      0.00000
    322       2.7935      0.00000
    323       2.8166      0.00000
    324       2.8296      0.00000
    325       2.8523      0.00000
    326       2.9210      0.00000
    327       2.9272      0.00000
    328       3.0419      0.00000
    329       3.1041      0.00000
    330       3.1250      0.00000
    331       3.1306      0.00000
    332       3.2023      0.00000
    333       3.2419      0.00000
    334       3.2548      0.00000
    335       3.2835      0.00000
    336       3.3127      0.00000
    337       3.3687      0.00000
    338       3.3959      0.00000
    339       3.4202      0.00000
    340       3.4377      0.00000
    341       3.4465      0.00000
    342       3.5025      0.00000
    343       3.5642      0.00000
    344       3.6031      0.00000
    345       3.6368      0.00000
    346       3.6973      0.00000
    347       3.7256      0.00000
    348       3.7656      0.00000
    349       3.7954      0.00000
    350       3.8147      0.00000
    351       3.8710      0.00000
    352       3.9868      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.661  -0.325   0.000  -0.007  -0.001   0.000  -0.007  -0.001
 -0.325  -1.845   0.000  -0.011   0.000   0.000  -0.011   0.000
  0.000   0.000 -17.323  -0.000   0.000 -17.056  -0.000   0.000
 -0.007  -0.011  -0.000 -17.331  -0.004  -0.000 -17.065  -0.004
 -0.001   0.000   0.000  -0.004 -17.333   0.000  -0.004 -17.066
  0.000   0.000 -17.056  -0.000   0.000 -16.787  -0.000   0.000
 -0.007  -0.011  -0.000 -17.065  -0.004  -0.000 -16.795  -0.004
 -0.001   0.000   0.000  -0.004 -17.066   0.000  -0.004 -16.796
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.009   0.000   0.000  -0.009   0.000   0.000
 -0.002  -0.000  -0.000  -0.011   0.000  -0.000  -0.011   0.000
 -0.003  -0.001   0.000  -0.000  -0.009   0.000  -0.000  -0.009
 -0.004  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.000  -0.162   0.007   0.000   0.165  -0.007   0.000   0.000   0.001   0.002   0.003
 -0.004   0.263   0.000   0.380  -0.056   0.000  -0.284   0.049   0.000   0.000  -0.000  -0.016  -0.015
  0.000   0.000   4.141   0.000   0.000  -2.081   0.000   0.000  -0.047   0.084   0.000   0.000   0.000
 -0.162   0.380   0.000   3.357  -0.511   0.000  -1.410   0.459   0.000   0.000   0.104  -0.051  -0.027
  0.007  -0.056   0.000  -0.511   3.015   0.000   0.459  -1.082   0.000   0.000  -0.023   0.022   0.044
  0.000   0.000  -2.081   0.000   0.000   2.036   0.000   0.000   0.042  -0.061   0.000   0.000   0.000
  0.165  -0.284   0.000  -1.410   0.459   0.000   1.471  -0.408   0.000   0.000  -0.074   0.045   0.024
 -0.007   0.049   0.000   0.459  -1.082   0.000  -0.408   1.159   0.000   0.000   0.020  -0.005  -0.038
  0.000   0.000  -0.047   0.000   0.000   0.042   0.000   0.000   0.009  -0.002   0.000   0.000   0.000
  0.000   0.000   0.084   0.000   0.000  -0.061   0.000   0.000  -0.002   0.012   0.000   0.000   0.000
  0.001  -0.000   0.000   0.104  -0.023   0.000  -0.074   0.020   0.000   0.000   0.008  -0.002   0.000
  0.002  -0.016   0.000  -0.051   0.022   0.000   0.045  -0.005   0.000   0.000  -0.002   0.004  -0.000
  0.003  -0.015   0.000  -0.027   0.044   0.000   0.024  -0.038   0.000   0.000   0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193354
  Edisp (eV):   -9.40645

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  111230.45047110814.60869************     0.00000     0.00000   288.98479
  Hartree120328.67348120246.74994************    -0.00000    -0.00000   250.33256
  E(xc)   -2502.51961 -2504.57661 -2500.60708     0.00000    -0.00000     0.80597
  Local  ************************224641.25555     0.00000    -0.00000  -535.25925
  n-local  -662.37431  -666.84334  -678.20395    -0.00000    -0.00000    -2.80887
  augment   149.51667   160.17780   158.11906     0.00000     0.00000    -0.07479
  Kinetic 10159.57239 10305.21368 10230.50841     0.00000     0.00000    -0.58501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.26225   -10.92737    -8.22749    -0.00000     0.00000     0.04707
  -------------------------------------------------------------------------------------
  Total      13.42263     8.36352     1.82952     0.00000     0.00000     1.44248
  in kB       5.83673     3.63681     0.79555     0.00000     0.00000     0.62725
  external pressure =        3.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.115E+03 -.424E-13 0.653E+03   -.115E+03 -.100E-12 -.657E+03   -.229E+00 0.000E+00 0.407E+01   -.180E-01 0.132E-11 0.940E-01
   -.665E+02 0.697E-11 0.927E+02   0.677E+02 -.241E-12 -.958E+02   -.106E+01 0.000E+00 0.291E+01   -.865E-02 0.530E-12 0.181E+00
   0.572E+02 -.475E+02 0.242E+02   -.579E+02 0.475E+02 -.286E+02   0.626E+00 -.188E-01 0.422E+01   0.458E-02 -.285E-01 0.231E+00
   0.572E+02 0.475E+02 0.242E+02   -.579E+02 -.475E+02 -.286E+02   0.626E+00 0.188E-01 0.422E+01   0.458E-02 0.285E-01 0.231E+00
   -.707E+02 0.283E-13 0.882E+02   0.709E+02 0.118E-12 -.918E+02   -.162E+00 0.000E+00 0.340E+01   -.751E-02 -.455E-12 0.204E+00
   0.964E+02 -.552E-12 0.651E+03   -.963E+02 0.109E-12 -.656E+03   -.133E+00 0.000E+00 0.440E+01   -.651E-01 -.131E-12 0.305E+00
   -.519E+02 -.823E+02 0.689E+03   0.523E+02 0.818E+02 -.693E+03   -.299E+00 0.471E+00 0.416E+01   -.517E-01 0.102E+00 0.184E+00
   -.519E+02 0.823E+02 0.689E+03   0.523E+02 -.818E+02 -.693E+03   -.299E+00 -.471E+00 0.416E+01   -.517E-01 -.102E+00 0.184E+00
   0.188E+00 -.181E+01 0.775E+02   0.464E-01 0.123E+01 -.797E+02   -.138E+00 0.507E+00 0.187E+01   0.105E-02 -.571E-02 0.395E-01
   0.188E+00 0.181E+01 0.775E+02   0.464E-01 -.123E+01 -.797E+02   -.138E+00 -.507E+00 0.187E+01   0.105E-02 0.571E-02 0.395E-01
   -.662E+01 -.353E+01 -.282E+03   0.641E+01 0.345E+01 0.279E+03   0.324E-01 0.426E-01 0.271E+01   0.229E-02 -.109E-01 0.232E-01
   -.662E+01 0.353E+01 -.282E+03   0.641E+01 -.345E+01 0.279E+03   0.324E-01 -.426E-01 0.271E+01   0.229E-02 0.109E-01 0.232E-01
   0.108E+02 -.180E-12 -.306E+03   -.118E+02 0.637E-13 0.304E+03   0.114E+01 0.000E+00 0.194E+01   -.114E-01 0.362E-12 0.263E-01
   0.189E+02 -.688E-12 -.303E+03   -.192E+02 -.188E-13 0.301E+03   0.579E+00 0.000E+00 0.209E+01   -.139E-01 -.218E-12 0.293E-01
   -.253E+01 0.491E+01 -.284E+03   0.190E+01 -.424E+01 0.280E+03   0.721E+00 -.286E+00 0.317E+01   -.120E-02 0.204E-02 0.207E-01
   -.253E+01 -.491E+01 -.284E+03   0.190E+01 0.424E+01 0.280E+03   0.721E+00 0.286E+00 0.317E+01   -.120E-02 -.204E-02 0.207E-01
   -.369E+01 0.743E+01 -.449E+03   0.338E+01 -.774E+01 0.444E+03   0.352E+00 0.337E+00 0.515E+01   -.937E-02 0.933E-02 0.116E+00
   -.369E+01 -.743E+01 -.449E+03   0.338E+01 0.774E+01 0.444E+03   0.352E+00 -.337E+00 0.515E+01   -.937E-02 -.933E-02 0.116E+00
   -.157E+01 -.639E+01 -.431E+03   0.211E+01 0.723E+01 0.425E+03   -.451E+00 -.882E+00 0.594E+01   -.781E-02 -.314E-01 0.111E+00
   -.157E+01 0.639E+01 -.431E+03   0.211E+01 -.723E+01 0.425E+03   -.451E+00 0.882E+00 0.594E+01   -.781E-02 0.314E-01 0.111E+00
   0.159E+02 0.445E+01 0.780E+03   -.161E+02 -.553E+01 -.787E+03   0.316E+00 0.859E+00 0.589E+01   0.228E-01 0.287E-01 0.233E-01
   0.159E+02 -.445E+01 0.780E+03   -.161E+02 0.553E+01 -.787E+03   0.316E+00 -.859E+00 0.589E+01   0.228E-01 -.287E-01 0.233E-01
   -.274E+01 0.693E+01 0.778E+03   0.173E+01 -.721E+01 -.781E+03   0.100E+01 0.256E+00 0.264E+01   0.401E-01 0.556E-01 0.184E+00
   -.274E+01 -.693E+01 0.778E+03   0.173E+01 0.721E+01 -.781E+03   0.100E+01 -.256E+00 0.264E+01   0.401E-01 -.556E-01 0.184E+00
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 -----------------------------------------------------------------------------------------------
   -.145E+02 0.393E-10 -.307E+03   0.284E-12 0.213E-12 0.434E-11   0.144E+02 0.000E+00 0.297E+03   0.103E+00 0.113E-11 0.924E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.29405      8.02780      2.60120        -0.226942      0.000000     -0.070890
      4.75069      8.02780      5.07167         0.096115      0.000000      0.092488
      5.55137     12.95707      4.84699         0.016686     -0.036994      0.111701
      5.55137      3.09853      4.84699         0.016686      0.036994      0.111701
      0.09001      0.00000      5.01645         0.090560      0.000000      0.118714
      3.70722      0.00000      2.64649        -0.029191      0.000000      0.018652
      2.80159      5.02851      2.70977        -0.023537      0.081282     -0.010555
      2.80159     11.02709      2.70977        -0.023537     -0.081282     -0.010555
      8.99090     11.96702      3.93554         0.079904     -0.067640     -0.274792
      8.99090      4.08858      3.93554         0.079904      0.067640     -0.274792
      1.23004     11.90096      8.69202        -0.164996     -0.091000     -0.024145
      1.23004      4.15464      8.69202        -0.164996      0.091000     -0.024145
      8.31008      0.00000      8.97868         0.066726      0.000000     -0.220344
      3.51915      8.02780      8.92801         0.165694      0.000000     -0.032378
      6.01065     12.18174      8.74125         0.107554      0.401410      0.060291
      6.01065      3.87386      8.74125         0.107554     -0.401410      0.060291
      8.45799     13.36639      7.19171         0.034809      0.040786      0.059760
      8.45799      2.68921      7.19171         0.034809     -0.040786      0.059760
      3.74099     10.72880      7.18623         0.072072     -0.096510     -0.336343
      3.74099      5.32680      7.18623         0.072072      0.096510     -0.336343
      9.49430      5.35687      1.11243         0.152834     -0.207457     -0.569810
      9.49430     10.69873      1.11243         0.152834      0.207457     -0.569810
      4.68191      2.75334      1.22281         0.058185      0.051615     -0.275265
      4.68191     13.30226      1.22281         0.058185     -0.051615     -0.275265
      1.52196      8.02780      5.27749        -0.037827      0.000000     -0.177649
      7.62284      8.02780      6.78703         0.083068      0.000000      0.151049
      2.79532     14.23644      5.86883        -0.006310      0.009742     -0.033785
      2.79532      1.81916      5.86883        -0.006310     -0.009742     -0.033785
      6.89144      0.00000      3.66654        -0.001671      0.000000      0.046807
      0.71642      0.00000      2.21164        -0.020984      0.000000     -0.099151
      5.68994      6.14557      2.99592         0.009496     -0.049102      0.002440
      5.68994      9.91003      2.99592         0.009496      0.049102      0.002440
      4.37482     11.92939      7.82381        -0.104333     -0.054976     -0.088508
      4.37482      4.12621      7.82381        -0.104333      0.054976     -0.088508
      9.11142     12.14898      7.79575        -0.003897      0.095356      0.013418
      9.11142      3.90662      7.79575        -0.003897     -0.095356      0.013418
      7.03231     13.35144      7.62695         0.180479     -0.074597     -0.287897
      7.03231      2.70416      7.62695         0.180479      0.074597     -0.287897
      9.10429     14.58207      7.83086        -0.170088      0.036656     -0.002523
      9.10429      1.47353      7.83086        -0.170088     -0.036656     -0.002523
      4.36771      9.50725      7.84801        -0.138824      0.041603     -0.156184
      4.36771      6.54835      7.84801        -0.138824     -0.041603     -0.156184
      2.30662     10.75261      7.61455        -0.020576     -0.010897     -0.205155
      2.30662      5.30299      7.61455        -0.020576      0.010897     -0.205155
      8.59314     13.43556      5.75206        -0.026000     -0.018072      0.245611
      8.59314      2.62004      5.75206        -0.026000      0.018072      0.245611
      3.89736     10.70077      5.74440        -0.028374      0.018010      0.730035
      3.89736      5.35483      5.74440        -0.028374     -0.018010      0.730035
      1.71162      8.02780      8.13878        -0.415950      0.000000     -0.226164
      7.51586     10.84156      4.97680         0.311942      0.346172      0.359216
      7.51586      5.21404      4.97680         0.311942     -0.346172      0.359216
      1.95787     13.76342      8.54274         0.055359     -0.112611      0.000159
      1.95787      2.29218      8.54274         0.055359      0.112611      0.000159
      6.83231     10.35638      8.60499        -0.058993      0.067543      0.120240
      6.83231      5.69922      8.60499        -0.058993     -0.067543      0.120240
      0.76796     11.03162      5.20274        -0.045694      0.008464     -0.093957
      0.76796      5.02398      5.20274        -0.045694     -0.008464     -0.093957
      2.85027      8.02780      2.33830        -0.044058      0.000000      0.233695
      3.95281      3.89411      0.63502         0.012739      0.050798      0.061097
      3.95281     12.16149      0.63502         0.012739     -0.050798      0.061097
      8.70332      4.16824      0.76334        -0.009713      0.048262      0.194639
      8.70332     11.88736      0.76334        -0.009713     -0.048262      0.194639
      1.28196      5.18914      0.64837         0.085774     -0.041012      0.051425
      1.28196     10.86646      0.64837         0.085774      0.041012      0.051425
      8.93842      6.57952      0.51695        -0.256750      0.040166      0.203930
      8.93842      9.47608      0.51695        -0.256750     -0.040166      0.203930
      4.23510      1.49885      0.58870        -0.006545     -0.031051     -0.091831
      4.23510     14.55675      0.58870        -0.006545      0.031051     -0.091831
      6.13891      2.93081      0.96041         0.096741      0.027857      0.086855
      6.13891     13.12479      0.96041         0.096741     -0.027857      0.086855
      9.52030      5.51954      2.66038        -0.126880     -0.014467     -0.122572
      9.52030     10.53606      2.66038        -0.126880      0.014467     -0.122572
      4.42654      2.67811      2.71402        -0.182648      0.048602     -0.176555
      4.42654     13.37749      2.71402        -0.182648     -0.048602     -0.176555
      5.34707      8.02780     10.08159        -0.207009      0.000000      0.060540
      6.45229      0.00000      8.32815        -0.089111      0.000000      0.413996
      0.64271      0.00000      9.94684        -0.271397      0.000000      0.258471
      0.82815      2.69739      3.52370         0.067208     -0.025886     -0.089098
      0.82815     13.35821      3.52370         0.067208      0.025886     -0.089098
      5.50205     13.61114     10.11238         0.148169     -0.132528      0.092181
      5.50205      2.44446     10.11238         0.148169      0.132528      0.092181
      0.56793     10.45209      9.97817         0.088038      0.115967      0.095039
      0.56793      5.60351      9.97817         0.088038     -0.115967      0.095039
      7.57270      2.98475      3.07332        -0.056375     -0.003235      0.054199
      7.57270     13.07085      3.07332        -0.056375      0.003235      0.054199
      5.52929      0.00000      6.12255        -0.187183      0.000000      0.218136
      1.57513      8.02780      7.10165         0.185854      0.000000      0.166887
      0.81178      8.02780      8.51240         0.076720      0.000000      0.074010
      6.83652     10.53926      4.26836        -0.177278     -0.293395     -0.206168
      6.83652      5.51634      4.26836        -0.177278      0.293395     -0.206168
      7.79378     10.02335      5.43464         0.000683     -0.036803     -0.019792
      7.79378      6.03225      5.43464         0.000683      0.036803     -0.019792
      2.46276     13.87960      7.61755        -0.038825     -0.083156      0.176124
      2.46276      2.17600      7.61755        -0.038825      0.083156      0.176124
      1.12452     14.25429      8.30251        -0.076388     -0.029665      0.140472
      1.12452      1.80131      8.30251        -0.076388      0.029665      0.140472
      7.60563     10.17696      8.02214        -0.000215      0.003696     -0.004692
      7.60563      5.87864      8.02214        -0.000215     -0.003696     -0.004692
      6.12280      9.76795      8.21814        -0.029110      0.072256      0.063467
      6.12280      6.28765      8.21814        -0.029110     -0.072256      0.063467
      0.89231     10.05815      5.07193         0.073724      0.068824      0.056001
      0.89231      5.99745      5.07193         0.073724     -0.068824      0.056001
      1.20201     11.24670      6.04550         0.038807     -0.113504     -0.145726
      1.20201      4.80890      6.04550         0.038807      0.113504     -0.145726
      2.58149      8.02780      3.27914        -0.056635      0.000000     -0.084137
      3.82809      8.02780      2.33639         0.101802      0.000000     -0.143760
      5.46657      8.02780     11.05113         0.006472      0.000000     -0.183600
      6.22803      8.02780      9.64674        -0.028291      0.000000      0.119250
      6.03461      0.00000      7.25878         0.019469      0.000000      0.132985
      0.86524      0.00000     10.89934        -0.048636      0.000000     -0.259637
      5.67477      0.00000      8.91674         0.154903      0.000000     -0.088006
      1.47636      0.00000      9.43045         0.028839      0.000000      0.214903
      1.56331      2.45985      4.12476         0.093750      0.077619      0.097672
      1.56331     13.59575      4.12476         0.093750     -0.077619      0.097672
      0.75042      1.92648      2.88098        -0.040022      0.001825     -0.027423
      0.75042     14.12912      2.88098        -0.040022     -0.001825     -0.027423
      4.71121     13.75732     10.67696         0.247156     -0.034872     -0.146682
      4.71121      2.29828     10.67696         0.247156      0.034872     -0.146682
      6.08159     14.43292     10.16212        -0.147093     -0.201093      0.109672
      6.08159      1.62268     10.16212        -0.147093      0.201093      0.109672
      9.24688     10.29558     10.27604         0.160836      0.019875     -0.034062
      9.24688      5.76002     10.27604         0.160836     -0.019875     -0.034062
      1.09339      9.61483     10.16169        -0.039200      0.129603      0.016346
      1.09339      6.44077     10.16169        -0.039200     -0.129603      0.016346
      7.51758      2.00539      3.12840         0.145799     -0.102428      0.073890
      7.51758     14.05021      3.12840         0.145799      0.102428      0.073890
      7.12775      3.15909      2.16694        -0.027708      0.039247     -0.031247
      7.12775     12.89651      2.16694        -0.027708     -0.039247     -0.031247
      6.05276      0.00000      5.22790        -0.042700      0.000000     -0.295049
      4.55371      0.00000      6.01889        -0.033382      0.000000     -0.082046
 -----------------------------------------------------------------------------------
    total drift:                                0.035712      0.000000      0.028557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -660.4635354290 eV

  energy  without entropy=     -660.3750895655  energy(sigma->0) =     -660.41931250
 
 d Force = 0.1532585E+00[ 0.119E+00, 0.188E+00]  d Energy = 0.1540510E+00-0.792E-03
 d Force = 0.1174830E+03[ 0.118E+03, 0.117E+03]  d Ewald  = 0.1174834E+03-0.409E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.154051  1 .order   -0.153259   -0.187819   -0.118698
  (g-gl).g = 0.705E+00      g.g   = 0.852E+00  gl.gl    = 0.972E+00
 g(Force)  = 0.852E+00   g(Stress)= 0.000E+00 ortho     = 0.639E-01
 gamma     =   0.72535
 trial     =   0.20895
 opt step  =   0.56778  (harmonic =   0.56778) maximal distance =0.04875591
 next E    =  -660.564661   (d E  =  -0.25518)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4553392E-01  (-0.9388914E+01)
 number of electron     559.9999822 magnetization 
 augmentation part       34.5872827 magnetization 

  free energy =  -0.651011428660E+03  energy without entropy=  -0.650927609240E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1265325E+01  (-0.1213823E+01)
 number of electron     559.9999845 magnetization 
 augmentation part       34.2280219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1846
  0.1846

  free energy =  -0.652276753997E+03  energy without entropy=  -0.652276743332E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1044110E+01  (-0.5367357E+00)
 number of electron     559.9999814 magnetization 
 augmentation part       34.4627946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3976
  0.6756  0.1197

  free energy =  -0.651232643885E+03  energy without entropy=  -0.651161908158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3604753E+00  (-0.5752242E+00)
 number of electron     559.9999829 magnetization 
 augmentation part       34.8883824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4020
  0.9306  0.1648  0.1106

  free energy =  -0.651593119183E+03  energy without entropy=  -0.651563383347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3948680E+00  (-0.6055825E-01)
 number of electron     559.9999832 magnetization 
 augmentation part       34.5406546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6849
  1.4183  1.0436  0.1249  0.1528

  free energy =  -0.651198251161E+03  energy without entropy=  -0.651118039855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7977740E-01  (-0.2251894E+00)
 number of electron     559.9999814 magnetization 
 augmentation part       34.4494634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6281
  1.6266  0.9702  0.2668  0.1328  0.1443

  free energy =  -0.651278028562E+03  energy without entropy=  -0.651212469891E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.6858862E-01  (-0.1874006E-01)
 number of electron     559.9999817 magnetization 
 augmentation part       34.5140559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  1.8770  0.9093  0.4801  0.1285  0.1509  0.3559

  free energy =  -0.651209439937E+03  energy without entropy=  -0.651133162216E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3877826E-01  (-0.2701260E-01)
 number of electron     559.9999824 magnetization 
 augmentation part       34.4795051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6419
  1.9190  0.9189  0.5473  0.5473  0.1284  0.1515  0.2809

  free energy =  -0.651170661673E+03  energy without entropy=  -0.651083821934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1820006E-02  (-0.4551932E-02)
 number of electron     559.9999824 magnetization 
 augmentation part       34.5016704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  2.1102  0.9792  0.9792  0.5079  0.3780  0.1284  0.1517  0.2198

  free energy =  -0.651172481679E+03  energy without entropy=  -0.651084438030E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.5857892E-03  (-0.2890027E-02)
 number of electron     559.9999826 magnetization 
 augmentation part       34.5445444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  2.3961  1.0532  1.0532  0.6313  0.6313  0.3302  0.1284  0.1517  0.2116

  free energy =  -0.651173067468E+03  energy without entropy=  -0.651084797046E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.5619757E-03  (-0.3906956E-02)
 number of electron     559.9999824 magnetization 
 augmentation part       34.4745574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7262
  2.4437  1.1199  1.1199  0.7333  0.5253  0.5253  0.3039  0.1284  0.1517  0.2106

  free energy =  -0.651173629443E+03  energy without entropy=  -0.651085884987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1606240E-02  (-0.1160423E-02)
 number of electron     559.9999825 magnetization 
 augmentation part       34.5219180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  2.4688  1.2427  1.2427  0.9143  0.7246  0.4766  0.4766  0.1284  0.1517  0.2955
  0.2113

  free energy =  -0.651172023203E+03  energy without entropy=  -0.651083259902E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(  13)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5857912E-04  (-0.4733719E-04)
 number of electron     559.9999825 magnetization 
 augmentation part       34.5219180 magnetization 

  free energy =  -0.651172081782E+03  energy without entropy=  -0.651083281603E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4487       2 -39.0832       3 -38.6943       4 -38.6943       5 -39.1388
       6 -37.3619       7 -37.4307       8 -37.4307       9 -42.2751      10 -42.2751
      11 -45.3967      12 -45.3967      13 -45.1256      14 -45.2168      15 -45.4172
      16 -45.4172      17-100.5662      18-100.5662      19-100.4458      20-100.4458
      21 -96.4458      22 -96.4458      23 -96.4212      24 -96.4212      25 -97.7884
      26 -97.7771      27 -97.5474      28 -97.5474      29 -96.9855      30 -95.5906
      31 -96.0053      32 -96.0053      33 -80.1901      34 -80.1901      35 -80.3183
      36 -80.3183      37 -80.2576      38 -80.2576      39 -80.3810      40 -80.3810
      41 -80.2891      42 -80.2891      43 -80.1957      44 -80.1957      45 -79.7314
      46 -79.7314      47 -79.6301      48 -79.6301      49 -80.2724      50 -78.5923
      51 -78.5923      52 -80.3264      53 -80.3264      54 -81.2918      55 -81.2918
      56 -79.1575      57 -79.1575      58 -77.4450      59 -76.3059      60 -76.3059
      61 -76.3470      62 -76.3470      63 -76.3388      64 -76.3388      65 -76.3996
      66 -76.3996      67 -76.2710      68 -76.2710      69 -76.5262      70 -76.5262
      71 -76.4635      72 -76.4635      73 -76.3318      74 -76.3318      75 -81.6519
      76 -79.5216      77 -81.6246      78 -78.3908      79 -78.3908      80 -81.6995
      81 -81.6995      82 -81.6837      83 -81.6837      84 -77.7049      85 -77.7049
      86 -79.5729      87 -42.6204      88 -44.3161      89 -40.9760      90 -40.9760
      91 -42.5788      92 -42.5788      93 -42.5106      94 -42.5106      95 -43.9464
      96 -43.9464      97 -44.6054      98 -44.6054      99 -44.4422     100 -44.4422
     101 -42.5146     102 -42.5146     103 -43.2344     104 -43.2344     105 -41.6864
     106 -41.2233     107 -45.4368     108 -45.1579     109 -41.5560     110 -45.4876
     111 -43.9807     112 -45.1196     113 -42.2294     114 -42.2294     115 -41.2737
     116 -41.2737     117 -45.2755     118 -45.2755     119 -44.5959     120 -44.5959
     121 -45.2965     122 -45.2965     123 -44.5660     124 -44.5660     125 -41.5024
     126 -41.5024     127 -40.0797     128 -40.0797     129 -41.8309     130 -43.1138
 
 
 
 E-fermi :  -2.3680     XC(G=0):  -4.1967     alpha+bet : -3.1975

 Fermi energy:        -2.3680414027

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8727      2.00000
      2     -31.8247      2.00000
      3     -31.4432      2.00000
      4     -31.4431      2.00000
      5     -30.1936      2.00000
      6     -30.1791      2.00000
      7     -30.1789      2.00000
      8     -30.1186      2.00000
      9     -29.0008      2.00000
     10     -28.9946      2.00000
     11     -28.9160      2.00000
     12     -28.9104      2.00000
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    244      -4.6566      2.00000
    245      -4.6318      2.00000
    246      -4.5673      2.00000
    247      -4.5635      2.00000
    248      -4.4956      2.00000
    249      -4.4875      2.00000
    250      -4.4176      2.00000
    251      -4.3853      2.00000
    252      -4.3762      2.00000
    253      -4.3546      2.00000
    254      -4.3273      2.00000
    255      -4.3011      2.00000
    256      -4.2953      2.00000
    257      -4.2887      2.00000
    258      -4.2275      2.00000
    259      -4.1870      2.00000
    260      -4.0678      2.00000
    261      -3.8768      2.00000
    262      -3.7890      2.00000
    263      -3.6952      2.00000
    264      -3.6399      2.00000
    265      -3.5838      2.00000
    266      -3.4206      2.00000
    267      -3.2927      2.00000
    268      -3.2274      2.00000
    269      -2.7904      2.00000
    270      -2.7374      2.00000
    271      -2.6563      2.00000
    272      -2.6488      2.00000
    273      -2.6467      2.00000
    274      -2.6396      2.00000
    275      -2.5569      2.00000
    276      -2.5347      2.00000
    277      -2.4491      1.97811
    278      -2.4378      1.95144
    279      -2.3834      1.33665
    280      -2.3746      1.14775
    281      -2.3697      1.03667
    282      -2.3643      0.91673
    283      -1.4974      0.00000
    284      -1.4343      0.00000
    285      -1.1871      0.00000
    286      -1.1093      0.00000
    287       0.0098      0.00000
    288       0.0512      0.00000
    289       0.3099      0.00000
    290       0.4141      0.00000
    291       0.4513      0.00000
    292       0.5963      0.00000
    293       0.6086      0.00000
    294       0.7108      0.00000
    295       1.0343      0.00000
    296       1.1185      0.00000
    297       1.1443      0.00000
    298       1.2626      0.00000
    299       1.3026      0.00000
    300       1.3370      0.00000
    301       1.5530      0.00000
    302       1.5994      0.00000
    303       1.7152      0.00000
    304       1.7897      0.00000
    305       1.8572      0.00000
    306       2.0320      0.00000
    307       2.1045      0.00000
    308       2.1384      0.00000
    309       2.1559      0.00000
    310       2.1810      0.00000
    311       2.2410      0.00000
    312       2.2773      0.00000
    313       2.3103      0.00000
    314       2.3796      0.00000
    315       2.4475      0.00000
    316       2.4953      0.00000
    317       2.5463      0.00000
    318       2.6111      0.00000
    319       2.6147      0.00000
    320       2.6816      0.00000
    321       2.7696      0.00000
    322       2.7911      0.00000
    323       2.8194      0.00000
    324       2.8493      0.00000
    325       2.8511      0.00000
    326       2.9357      0.00000
    327       2.9489      0.00000
    328       3.1055      0.00000
    329       3.1225      0.00000
    330       3.1479      0.00000
    331       3.1504      0.00000
    332       3.2068      0.00000
    333       3.2476      0.00000
    334       3.2581      0.00000
    335       3.2843      0.00000
    336       3.3259      0.00000
    337       3.3657      0.00000
    338       3.4173      0.00000
    339       3.4246      0.00000
    340       3.4537      0.00000
    341       3.4550      0.00000
    342       3.5008      0.00000
    343       3.5424      0.00000
    344       3.5993      0.00000
    345       3.6495      0.00000
    346       3.6941      0.00000
    347       3.7293      0.00000
    348       3.7539      0.00000
    349       3.8191      0.00000
    350       3.8447      0.00000
    351       3.8770      0.00000
    352       4.0162      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.665  -0.306  -0.000  -0.007  -0.000  -0.000  -0.007  -0.000
 -0.306  -1.857  -0.000  -0.011   0.001  -0.000  -0.010   0.001
 -0.000  -0.000 -17.301   0.000  -0.000 -17.035   0.000  -0.000
 -0.007  -0.011   0.000 -17.310  -0.004   0.000 -17.044  -0.004
 -0.000   0.001  -0.000  -0.004 -17.311  -0.000  -0.004 -17.045
 -0.000  -0.000 -17.035   0.000  -0.000 -16.766   0.000  -0.000
 -0.007  -0.010   0.000 -17.044  -0.004   0.000 -16.775  -0.004
 -0.000   0.001  -0.000  -0.004 -17.045  -0.000  -0.004 -16.776
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.009  -0.000   0.000  -0.008  -0.000   0.000
 -0.002  -0.000   0.000  -0.011   0.000   0.000  -0.011   0.000
 -0.003  -0.001   0.000   0.000  -0.009   0.000   0.000  -0.009
 -0.004  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.161   0.016   0.000   0.164  -0.016   0.000   0.000   0.001   0.002   0.003
 -0.003   0.268   0.000   0.388  -0.075   0.000  -0.292   0.063   0.000   0.000  -0.000  -0.017  -0.016
  0.000   0.000   4.211   0.000   0.000  -2.147   0.000   0.000  -0.053   0.086   0.000   0.000   0.000
 -0.161   0.388   0.000   3.388  -0.528   0.000  -1.445   0.475   0.000   0.000   0.106  -0.054  -0.028
  0.016  -0.075   0.000  -0.528   3.025   0.000   0.474  -1.097   0.000   0.000  -0.021   0.022   0.043
  0.000   0.000  -2.147   0.000   0.000   2.098   0.000   0.000   0.046  -0.063   0.000   0.000   0.000
  0.164  -0.292   0.000  -1.445   0.474   0.000   1.510  -0.423   0.000   0.000  -0.076   0.047   0.025
 -0.016   0.063   0.000   0.475  -1.097   0.000  -0.423   1.178   0.000   0.000   0.019  -0.005  -0.039
  0.000   0.000  -0.053   0.000   0.000   0.046   0.000   0.000   0.010  -0.002   0.000   0.000   0.000
  0.000   0.000   0.086   0.000   0.000  -0.063   0.000   0.000  -0.002   0.013   0.000   0.000   0.000
  0.001  -0.000   0.000   0.106  -0.021   0.000  -0.076   0.019   0.000   0.000   0.008  -0.003   0.000
  0.002  -0.017   0.000  -0.054   0.022   0.000   0.047  -0.005   0.000   0.000  -0.003   0.004  -0.000
  0.003  -0.016   0.000  -0.028   0.043   0.000   0.025  -0.039   0.000   0.000   0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193384
  Edisp (eV):   -9.39153

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  110983.48445110621.34560************     0.00000     0.00000   303.94075
  Hartree120082.01689120028.54815************    -0.00000    -0.00000   259.28122
  E(xc)   -2502.79948 -2504.75772 -2500.96578     0.00000     0.00000     0.84193
  Local  ************************224148.29634     0.00000     0.00000  -557.47579
  n-local  -662.64326  -666.72633  -678.22293    -0.00000     0.00000    -2.84027
  augment   149.43792   159.82251   158.64103    -0.00000     0.00000    -0.18355
  Kinetic 10159.34633 10300.48072 10238.53965     0.00000     0.00000    -2.29032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.22042   -10.81881    -8.24404    -0.00000     0.00000     0.03033
  -------------------------------------------------------------------------------------
  Total      11.45283     8.07373     5.56186     0.00000     0.00000     1.30430
  in kB       4.98018     3.51080     2.41853     0.00000     0.00000     0.56717
  external pressure =        3.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.119E+03 0.212E-12 0.655E+03   -.119E+03 0.382E-13 -.660E+03   -.436E+00 0.000E+00 0.405E+01   -.482E-03 0.115E-11 -.244E-01
   -.690E+02 -.102E-11 0.935E+02   0.702E+02 0.763E-13 -.965E+02   -.102E+01 0.000E+00 0.291E+01   0.246E-02 0.564E-12 0.250E-01
   0.568E+02 -.473E+02 0.271E+02   -.574E+02 0.473E+02 -.312E+02   0.575E+00 -.435E-01 0.419E+01   0.116E-02 -.173E-01 0.571E-01
   0.568E+02 0.473E+02 0.271E+02   -.574E+02 -.473E+02 -.312E+02   0.575E+00 0.435E-01 0.419E+01   0.116E-02 0.173E-01 0.571E-01
   -.720E+02 -.397E-12 0.878E+02   0.722E+02 -.115E-13 -.912E+02   -.165E+00 0.000E+00 0.339E+01   -.283E-02 -.689E-12 0.481E-01
   0.969E+02 0.133E-11 0.653E+03   -.968E+02 -.444E-14 -.658E+03   -.847E-01 0.000E+00 0.444E+01   -.231E-01 -.967E-12 0.110E+00
   -.522E+02 -.817E+02 0.690E+03   0.524E+02 0.813E+02 -.694E+03   -.135E+00 0.418E+00 0.426E+01   -.281E-01 0.468E-01 0.361E-01
   -.522E+02 0.817E+02 0.690E+03   0.524E+02 -.813E+02 -.694E+03   -.135E+00 -.418E+00 0.426E+01   -.281E-01 -.468E-01 0.361E-01
   -.973E-01 -.136E+01 0.783E+02   0.326E+00 0.730E+00 -.805E+02   -.814E-01 0.387E+00 0.184E+01   -.142E-03 -.444E-02 0.446E-02
   -.973E-01 0.136E+01 0.783E+02   0.326E+00 -.730E+00 -.805E+02   -.814E-01 -.387E+00 0.184E+01   -.142E-03 0.444E-02 0.446E-02
   -.602E+01 -.268E+01 -.278E+03   0.589E+01 0.258E+01 0.276E+03   0.365E-01 0.303E-01 0.261E+01   0.132E-02 -.199E-02 0.715E-03
   -.602E+01 0.268E+01 -.278E+03   0.589E+01 -.258E+01 0.276E+03   0.365E-01 -.303E-01 0.261E+01   0.132E-02 0.199E-02 0.715E-03
   0.108E+02 -.468E-12 -.305E+03   -.119E+02 0.724E-14 0.303E+03   0.112E+01 0.000E+00 0.196E+01   -.174E-02 -.314E-13 0.169E-02
   0.194E+02 -.535E-12 -.302E+03   -.198E+02 0.294E-14 0.300E+03   0.479E+00 0.000E+00 0.207E+01   -.150E-02 -.592E-13 0.133E-02
   -.178E+01 0.409E+01 -.280E+03   0.115E+01 -.345E+01 0.278E+03   0.729E+00 -.295E+00 0.314E+01   -.853E-03 -.435E-03 -.368E-03
   -.178E+01 -.409E+01 -.280E+03   0.115E+01 0.345E+01 0.278E+03   0.729E+00 0.295E+00 0.314E+01   -.853E-03 0.435E-03 -.368E-03
   -.541E+01 0.808E+01 -.448E+03   0.497E+01 -.842E+01 0.443E+03   0.380E+00 0.168E+00 0.505E+01   -.300E-02 0.530E-03 0.151E-01
   -.541E+01 -.808E+01 -.448E+03   0.497E+01 0.842E+01 0.443E+03   0.380E+00 -.168E+00 0.505E+01   -.300E-02 -.530E-03 0.151E-01
   -.245E+01 -.767E+01 -.434E+03   0.277E+01 0.855E+01 0.428E+03   -.721E+00 -.650E+00 0.713E+01   0.103E-02 -.778E-02 0.112E-01
   -.245E+01 0.767E+01 -.434E+03   0.277E+01 -.855E+01 0.428E+03   -.721E+00 0.650E+00 0.713E+01   0.103E-02 0.778E-02 0.112E-01
   0.144E+02 0.104E+02 0.787E+03   -.147E+02 -.111E+02 -.793E+03   0.859E+00 0.280E+00 0.589E+01   -.537E-02 0.232E-01 -.253E-01
   0.144E+02 -.104E+02 0.787E+03   -.147E+02 0.111E+02 -.793E+03   0.859E+00 -.280E+00 0.589E+01   -.537E-02 -.232E-01 -.253E-01
   -.646E+00 0.646E+01 0.779E+03   -.236E+00 -.684E+01 -.782E+03   0.694E+00 0.572E+00 0.193E+01   0.147E-01 0.380E-01 0.674E-01
   -.646E+00 -.646E+01 0.779E+03   -.236E+00 0.684E+01 -.782E+03   0.694E+00 -.572E+00 0.193E+01   0.147E-01 -.380E-01 0.674E-01
   0.786E+02 0.194E-11 0.229E+01   -.788E+02 0.449E-13 -.303E+01   0.209E+00 0.000E+00 0.566E+00   0.589E-02 0.360E-12 0.210E-01
   -.829E+02 0.490E-12 -.399E+03   0.832E+02 0.270E-14 0.398E+03   -.122E+00 0.000E+00 0.624E+00   -.437E-02 0.309E-12 0.111E-01
   -.286E+02 -.841E+02 -.174E+03   0.291E+02 0.844E+02 0.173E+03   -.435E+00 -.298E+00 0.100E+01   0.139E-02 -.524E-02 0.323E-01
   -.286E+02 0.841E+02 -.174E+03   0.291E+02 -.844E+02 0.173E+03   -.435E+00 0.298E+00 0.100E+01   0.139E-02 0.524E-02 0.323E-01
   -.332E+02 -.280E-11 0.441E+03   0.335E+02 0.355E-14 -.443E+03   -.206E+00 0.000E+00 0.170E+01   0.131E-01 -.114E-11 0.516E-01
   0.537E+02 -.101E-11 0.835E+03   -.541E+02 0.133E-13 -.837E+03   0.361E+00 0.000E+00 0.163E+01   -.182E-01 -.784E-12 0.309E-01
   0.110E+02 -.896E+02 0.607E+03   -.113E+02 0.896E+02 -.609E+03   0.336E+00 -.516E-01 0.179E+01   0.865E-02 0.272E-01 0.200E-01
   0.110E+02 0.896E+02 0.607E+03   -.113E+02 -.896E+02 -.609E+03   0.336E+00 0.516E-01 0.179E+01   0.865E-02 -.272E-01 0.200E-01
   -.680E+02 -.224E+03 -.677E+03   0.750E+02 0.260E+03 0.689E+03   -.704E+01 -.365E+02 -.127E+02   -.358E-02 -.313E-02 0.667E-02
   -.680E+02 0.224E+03 -.677E+03   0.750E+02 -.260E+03 0.689E+03   -.704E+01 0.365E+02 -.127E+02   -.358E-02 0.313E-02 0.667E-02
   -.814E+02 0.225E+03 -.670E+03   0.906E+02 -.260E+03 0.682E+03   -.910E+01 0.358E+02 -.118E+02   -.349E-02 -.235E-02 0.846E-02
   -.814E+02 -.225E+03 -.670E+03   0.906E+02 0.260E+03 0.682E+03   -.910E+01 -.358E+02 -.118E+02   -.349E-02 0.235E-02 0.846E-02
   0.237E+03 -.664E+01 -.588E+03   -.277E+03 0.150E+02 0.594E+03   0.398E+02 -.847E+01 -.564E+01   -.461E-02 0.532E-02 0.633E-02
   0.237E+03 0.664E+01 -.588E+03   -.277E+03 -.150E+02 0.594E+03   0.398E+02 0.847E+01 -.564E+01   -.461E-02 -.532E-02 0.633E-02
   -.101E+03 -.175E+03 -.655E+03   0.120E+03 0.205E+03 0.668E+03   -.194E+02 -.297E+02 -.121E+02   -.388E-02 0.291E-02 0.134E-01
   -.101E+03 0.175E+03 -.655E+03   0.120E+03 -.205E+03 0.668E+03   -.194E+02 0.297E+02 -.121E+02   -.388E-02 -.291E-02 0.134E-01
   -.917E+02 0.165E+03 -.660E+03   0.111E+03 -.194E+03 0.673E+03   -.192E+02 0.288E+02 -.134E+02   -.479E-02 -.884E-02 0.966E-02
   -.917E+02 -.165E+03 -.660E+03   0.111E+03 0.194E+03 0.673E+03   -.192E+02 -.288E+02 -.134E+02   -.479E-02 0.884E-02 0.966E-02
   0.223E+03 0.743E+01 -.595E+03   -.260E+03 -.158E+02 0.602E+03   0.371E+02 0.841E+01 -.675E+01   0.363E-02 -.122E-01 0.113E-01
   0.223E+03 -.743E+01 -.595E+03   -.260E+03 0.158E+02 0.602E+03   0.371E+02 -.841E+01 -.675E+01   0.363E-02 0.122E-01 0.113E-01
   -.305E+02 -.391E+02 0.926E+02   0.350E+02 0.431E+02 -.142E+03   -.444E+01 -.395E+01 0.501E+02   0.220E-03 -.157E-02 0.233E-01
   -.305E+02 0.391E+02 0.926E+02   0.350E+02 -.431E+02 -.142E+03   -.444E+01 0.395E+01 0.501E+02   0.220E-03 0.157E-02 0.233E-01
   -.231E+02 0.438E+01 0.130E+03   0.281E+02 -.485E+01 -.184E+03   -.491E+01 0.440E+00 0.539E+02   0.458E-02 -.897E-02 0.226E-01
   -.231E+02 -.438E+01 0.130E+03   0.281E+02 0.485E+01 -.184E+03   -.491E+01 -.440E+00 0.539E+02   0.458E-02 0.897E-02 0.226E-01
   0.712E+02 0.308E-11 -.669E+03   -.438E+02 -.251E-13 0.678E+03   -.276E+02 0.000E+00 -.906E+01   0.595E-02 -.173E-12 0.181E-01
   -.104E+01 0.674E+02 -.976E+01   0.493E+01 -.336E+02 0.141E+02   -.407E+01 -.337E+02 -.445E+01   0.205E-03 -.592E-02 0.217E-01
   -.104E+01 -.674E+02 -.976E+01   0.493E+01 0.336E+02 0.141E+02   -.407E+01 0.337E+02 -.445E+01   0.205E-03 0.592E-02 0.217E-01
   -.111E+03 -.296E+02 -.799E+03   0.130E+03 0.212E+02 0.827E+03   -.191E+02 0.827E+01 -.281E+02   0.111E-02 -.375E-02 0.317E-02
   -.111E+03 0.296E+02 -.799E+03   0.130E+03 -.212E+02 0.827E+03   -.191E+02 -.827E+01 -.281E+02   0.111E-02 0.375E-02 0.317E-02
   -.726E+02 0.153E+02 -.793E+03   0.730E+02 0.143E+00 0.824E+03   -.342E+00 -.151E+02 -.307E+02   -.586E-02 -.241E-02 -.323E-02
   -.726E+02 -.153E+02 -.793E+03   0.730E+02 -.143E+00 0.824E+03   -.342E+00 0.151E+02 -.307E+02   -.586E-02 0.241E-02 -.323E-02
   0.117E+02 0.289E+02 -.736E+01   -.278E+02 -.715E+01 -.172E+02   0.160E+02 -.217E+02 0.244E+02   0.729E-03 -.698E-02 0.174E-01
   0.117E+02 -.289E+02 -.736E+01   -.278E+02 0.715E+01 -.172E+02   0.160E+02 0.217E+02 0.244E+02   0.729E-03 0.698E-02 0.174E-01
   -.183E+02 0.290E-11 0.670E+03   -.974E+01 -.413E-14 -.709E+03   0.285E+02 0.000E+00 0.388E+02   -.507E-02 0.306E-12 0.506E-02
   0.998E+02 -.216E+03 0.996E+03   -.122E+03 0.252E+03 -.102E+04   0.224E+02 -.365E+02 0.233E+02   -.208E-01 0.713E-01 0.549E-03
   0.998E+02 0.216E+03 0.996E+03   -.122E+03 -.252E+03 -.102E+04   0.224E+02 0.365E+02 0.233E+02   -.208E-01 -.713E-01 0.549E-03
   0.123E+03 0.248E+03 0.931E+03   -.150E+03 -.288E+03 -.945E+03   0.266E+02 0.408E+02 0.134E+02   0.233E-01 0.509E-01 0.377E-02
   0.123E+03 -.248E+03 0.931E+03   -.150E+03 0.288E+03 -.945E+03   0.266E+02 -.408E+02 0.134E+02   0.233E-01 -.509E-01 0.377E-02
   -.239E+03 0.181E+02 0.975E+03   0.283E+03 -.230E+02 -.993E+03   -.447E+02 0.477E+01 0.187E+02   -.479E-01 0.372E-01 0.367E-02
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 -----------------------------------------------------------------------------------------------
   -.122E+02 0.982E-11 -.290E+03   0.112E-11 -.209E-12 -.579E-11   0.122E+02 0.000E+00 0.288E+03   0.593E-02 0.312E-11 0.141E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.27964      8.02780      2.57260        -0.203331      0.000000     -0.013413
      4.75456      8.02780      5.07275         0.108019      0.000000      0.072115
      5.54670     12.95349      4.83415         0.041239     -0.034541      0.116313
      5.54670      3.10211      4.83415         0.041239      0.034541      0.116313
      0.09680      0.00000      5.02180         0.098037      0.000000      0.069915
      3.70688      0.00000      2.63248        -0.050363      0.000000      0.026654
      2.80111      5.03791      2.69266        -0.068181      0.090538      0.010395
      2.80111     11.01769      2.69266        -0.068181     -0.090538      0.010395
      8.99295     11.97107      3.92482         0.130161     -0.234587     -0.332678
      8.99295      4.08453      3.92482         0.130161      0.234587     -0.332678
      1.22254     11.88982      8.67158        -0.092487     -0.129114      0.030954
      1.22254      4.16578      8.67158        -0.092487      0.129114      0.030954
      8.30881      0.00000      8.96596         0.011399      0.000000     -0.135572
      3.52044      8.02780      8.91464         0.095256      0.000000      0.030282
      6.00766     12.19726      8.71668         0.115078      0.362006      0.153269
      6.00766      3.85834      8.71668         0.115078     -0.362006      0.153269
      8.45954     13.37380      7.19252        -0.063348     -0.169454     -0.285970
      8.45954      2.68180      7.19252        -0.063348      0.169454     -0.285970
      3.74830     10.72046      7.18082        -0.419957      0.199619      0.564952
      3.74830      5.33514      7.18082        -0.419957     -0.199619      0.564952
      9.48619      5.35868      1.09207         0.524665     -0.417602      0.189078
      9.48619     10.69692      1.09207         0.524665      0.417602      0.189078
      4.68426      2.75274      1.22880        -0.157530      0.247186     -0.873192
      4.68426     13.30286      1.22880        -0.157530     -0.247186     -0.873192
      1.52543      8.02780      5.26925        -0.022860      0.000000     -0.161917
      7.62065      8.02780      6.81784         0.090218      0.000000      0.140028
      2.79776     14.23658      5.87416        -0.021462      0.001514     -0.007943
      2.79776      1.81902      5.87416        -0.021462     -0.001514     -0.007943
      6.89025      0.00000      3.67530        -0.014119      0.000000      0.077497
      0.71656      0.00000      2.20007        -0.034195      0.000000     -0.045404
      5.68979      6.13821      2.99342         0.059539     -0.074079      0.086653
      5.68979      9.91739      2.99342         0.059539      0.074079      0.086653
      4.36042     11.92972      7.82687         0.002751     -0.088577     -0.095840
      4.36042      4.12588      7.82687         0.002751      0.088577     -0.095840
      9.09628     12.14966      7.79781         0.079581      0.066138      0.077975
      9.09628      3.90594      7.79781         0.079581     -0.066138      0.077975
      7.03164     13.36550      7.61078         0.055653     -0.052104     -0.209820
      7.03164      2.69010      7.61078         0.055653      0.052104     -0.209820
      9.10535     14.58022      7.83306        -0.049390      0.215579      0.108957
      9.10535      1.47538      7.83306        -0.049390     -0.215579      0.108957
      4.37065      9.50740      7.84699        -0.006012     -0.105421     -0.115608
      4.37065      6.54820      7.84699        -0.006012      0.105421     -0.115608
      2.30910     10.73828      7.60588         0.004984     -0.007320     -0.206058
      2.30910      5.31732      7.60588         0.004984      0.007320     -0.206058
      8.60082     13.43945      5.75291         0.024685      0.020386      0.276893
      8.60082      2.61615      5.75291         0.024685     -0.020386      0.276893
      3.90135     10.69974      5.75602         0.147475     -0.027929     -0.196669
      3.90135      5.35586      5.75602         0.147475      0.027929     -0.196669
      1.70351      8.02780      8.13093        -0.216928      0.000000      0.042096
      7.52762     10.85049      4.98938        -0.152452      0.078393     -0.036433
      7.52762      5.20511      4.98938        -0.152452     -0.078393     -0.036433
      1.95851     13.75714      8.55495         0.039317     -0.149191     -0.044830
      1.95851      2.29846      8.55495         0.039317      0.149191     -0.044830
      6.83135     10.36413      8.60651         0.043353      0.286501      0.254201
      6.83135      5.69147      8.60651         0.043353     -0.286501      0.254201
      0.76691     11.03153      5.19730        -0.036902     -0.019194     -0.117912
      0.76691      5.02407      5.19730        -0.036902      0.019194     -0.117912
      2.84191      8.02780      2.34231         0.386345      0.000000     -0.069943
      3.95957      3.90297      0.63080         0.167763     -0.219202      0.185046
      3.95957     12.15263      0.63080         0.167763      0.219202      0.185046
      8.69492      4.15887      0.77558         0.149446      0.207827      0.042471
      8.69492     11.89673      0.77558         0.149446     -0.207827      0.042471
      1.28751      5.19792      0.64400        -0.290098     -0.070711     -0.070372
      1.28751     10.85768      0.64400        -0.290098      0.070711     -0.070372
      8.92894      6.58017      0.51476        -0.355666      0.170455     -0.117277
      8.92894      9.47543      0.51476        -0.355666     -0.170455     -0.117277
      4.24142      1.50137      0.58085         0.001979      0.049995     -0.043672
      4.24142     14.55423      0.58085         0.001979     -0.049995     -0.043672
      6.14044      2.93113      0.97473         0.172044      0.040422      0.071746
      6.14044     13.12447      0.97473         0.172044     -0.040422      0.071746
      9.52477      5.53463      2.65226        -0.190452     -0.165231     -0.269193
      9.52477     10.52097      2.65226        -0.190452      0.165231     -0.269193
      4.41333      2.67643      2.70560        -0.217879      0.027415      0.205015
      4.41333     13.37917      2.70560        -0.217879     -0.027415      0.205015
      5.33519      8.02780     10.08734        -0.078159      0.000000     -0.321959
      6.44508      0.00000      8.32511         0.146186      0.000000      0.505786
      0.63197      0.00000      9.96290        -0.056724      0.000000     -0.583871
      0.83255      2.69716      3.52277         0.033835      0.068471     -0.036824
      0.83255     13.35844      3.52277         0.033835     -0.068471     -0.036824
      5.52738     13.59547     10.13961        -0.019213     -0.130512      0.124186
      5.52738      2.46013     10.13961        -0.019213      0.130512      0.124186
      0.58505     10.46521     10.00780         0.034484      0.195814      0.017778
      0.58505      5.59039     10.00780         0.034484     -0.195814      0.017778
      7.57866      2.98585      3.06643        -0.132384     -0.101611      0.065281
      7.57866     13.06975      3.06643        -0.132384      0.101611      0.065281
      5.52433      0.00000      6.13331        -0.142244      0.000000     -0.055475
      1.57502      8.02780      7.10406         0.099219      0.000000     -0.076789
      0.80815      8.02780      8.51101        -0.008999      0.000000      0.075977
      6.82915     10.54007      4.27002         0.201719     -0.129339      0.138816
      6.82915      5.51553      4.27002         0.201719      0.129339      0.138816
      7.80473     10.02638      5.44017         0.003165      0.040316     -0.055189
      7.80473      6.02922      5.44017         0.003165     -0.040316     -0.055189
      2.45919     13.87739      7.62864        -0.025653     -0.081178      0.176307
      2.45919      2.17821      7.62864        -0.025653      0.081178      0.176307
      1.12399     14.24648      8.31986        -0.076471      0.002517      0.139489
      1.12399      1.80912      8.31986        -0.076471     -0.002517      0.139489
      7.60421     10.17465      8.02775         0.017029     -0.011903     -0.043171
      7.60421      5.88095      8.02775         0.017029      0.011903     -0.043171
      6.12326      9.77806      8.23128        -0.168795     -0.090174     -0.033897
      6.12326      6.27754      8.23128        -0.168795      0.090174     -0.033897
      0.89159     10.05688      5.06552         0.070852      0.121752      0.064928
      0.89159      5.99872      5.06552         0.070852     -0.121752      0.064928
      1.20284     11.25016      6.03757         0.061298     -0.136222     -0.136522
      1.20284      4.80544      6.03757         0.061298      0.136222     -0.136522
      2.59064      8.02780      3.28087        -0.200949      0.000000      0.233241
      3.82552      8.02780      2.33277        -0.168870      0.000000     -0.176930
      5.45791      8.02780     11.05080         0.041411      0.000000      0.081465
      6.21748      8.02780      9.64526        -0.181563      0.000000      0.212787
      6.02900      0.00000      7.25375        -0.054353      0.000000      0.133923
      0.85212      0.00000     10.90394         0.087177      0.000000      0.299758
      5.67463      0.00000      8.91859         0.048661      0.000000     -0.017836
      1.47271      0.00000      9.43919        -0.323696      0.000000      0.461363
      1.56471      2.46371      4.12723         0.125259      0.052774      0.107156
      1.56471     13.59189      4.12723         0.125259     -0.052774      0.107156
      0.75068      1.92710      2.88508        -0.024146     -0.091641     -0.107101
      0.75068     14.12850      2.88508        -0.024146      0.091641     -0.107101
      4.71316     13.74748     10.67595         0.383437     -0.061693     -0.238085
      4.71316      2.30812     10.67595         0.383437      0.061693     -0.238085
      6.08140     14.43477     10.17017        -0.119181     -0.192904      0.111077
      6.08140      1.62083     10.17017        -0.119181      0.192904      0.111077
      9.25490     10.30358     10.27378         0.164299      0.011410     -0.025533
      9.25490      5.75202     10.27378         0.164299     -0.011410     -0.025533
      1.09496      9.61456     10.16198         0.002730      0.079825      0.035629
      1.09496      6.44104     10.16198         0.002730     -0.079825      0.035629
      7.52484      2.00599      3.12538         0.156983     -0.056384      0.076469
      7.52484     14.04961      3.12538         0.156983      0.056384      0.076469
      7.11844      3.15397      2.16169         0.011259      0.045328      0.006049
      7.11844     12.90163      2.16169         0.011259     -0.045328      0.006049
      6.06016      0.00000      5.23806        -0.147094      0.000000     -0.205842
      4.54821      0.00000      6.02441         0.015717      0.000000     -0.072526
 -----------------------------------------------------------------------------------
    total drift:                                0.001086      0.000000      0.023453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -660.5636094246 eV

  energy  without entropy=     -660.4748092456  energy(sigma->0) =     -660.51920934
 
 d Force = 0.9978427E-01[-0.427E-02, 0.204E+00]  d Energy = 0.1000740E+00-0.290E-03
 d Force = 0.2036744E+03[ 0.205E+03, 0.202E+03]  d Ewald  = 0.2036775E+03-0.310E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6759005E-01  (-0.3525154E+01)
 number of electron     559.9999837 magnetization 
 augmentation part       34.6410457 magnetization 

  free energy =  -0.651239613253E+03  energy without entropy=  -0.651158662715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1155433E+01  (-0.1335862E+01)
 number of electron     559.9999820 magnetization 
 augmentation part       34.1920520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1545
  0.1545

  free energy =  -0.652395046614E+03  energy without entropy=  -0.652392238645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.6416130E+00  (-0.7419795E+00)
 number of electron     559.9999851 magnetization 
 augmentation part       34.2221206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1761
  0.2710  0.0813

  free energy =  -0.651753433655E+03  energy without entropy=  -0.651741551870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.4643644E+00  (-0.2096224E+00)
 number of electron     559.9999834 magnetization 
 augmentation part       34.5209219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3914
  0.8385  0.2604  0.0754

  free energy =  -0.651289069269E+03  energy without entropy=  -0.651201727735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2597653E-01  (-0.4197825E-01)
 number of electron     559.9999836 magnetization 
 augmentation part       34.5958166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4272
  0.9835  0.0751  0.3251  0.3251

  free energy =  -0.651315045804E+03  energy without entropy=  -0.651242731074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1980987E-01  (-0.3139664E-01)
 number of electron     559.9999837 magnetization 
 augmentation part       34.5097363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5547
  1.3906  0.8279  0.0752  0.2400  0.2400

  free energy =  -0.651295235933E+03  energy without entropy=  -0.651208202348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.9658416E-03  (-0.7703716E-02)
 number of electron     559.9999835 magnetization 
 augmentation part       34.4745064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  1.9817  0.9966  0.4102  0.0752  0.2474  0.2474

  free energy =  -0.651294270092E+03  energy without entropy=  -0.651206255205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.7690946E-02  (-0.2080226E-01)
 number of electron     559.9999836 magnetization 
 augmentation part       34.6509962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5960
  1.9660  0.9575  0.4725  0.0752  0.2451  0.2451  0.2104

  free energy =  -0.651301961038E+03  energy without entropy=  -0.651221129285E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1165427E-01  (-0.7689139E-02)
 number of electron     559.9999836 magnetization 
 augmentation part       34.5161389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6742
  2.3331  0.9189  0.9189  0.4543  0.0752  0.2448  0.2448  0.2040

  free energy =  -0.651290306770E+03  energy without entropy=  -0.651200905381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6454587E-03  (-0.3578275E-03)
 number of electron     559.9999836 magnetization 
 augmentation part       34.5161389 magnetization 

  free energy =  -0.651290952229E+03  energy without entropy=  -0.651201788361E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3918       2 -39.0833       3 -38.6715       4 -38.6715       5 -39.1504
       6 -37.3303       7 -37.4087       8 -37.4087       9 -42.2562      10 -42.2562
      11 -45.4164      12 -45.4164      13 -45.1264      14 -45.2296      15 -45.4312
      16 -45.4312      17-100.5748      18-100.5748      19-100.4407      20-100.4407
      21 -96.4349      22 -96.4349      23 -96.4048      24 -96.4048      25 -97.7644
      26 -97.7858      27 -97.5362      28 -97.5362      29 -96.9915      30 -95.5767
      31 -96.0135      32 -96.0135      33 -80.2143      34 -80.2143      35 -80.3382
      36 -80.3382      37 -80.2795      38 -80.2795      39 -80.3755      40 -80.3755
      41 -80.3047      42 -80.3047      43 -80.2369      44 -80.2369      45 -79.7622
      46 -79.7622      47 -79.5709      48 -79.5709      49 -80.2965      50 -78.5641
      51 -78.5641      52 -80.3508      53 -80.3508      54 -81.2734      55 -81.2734
      56 -79.1572      57 -79.1572      58 -77.4383      59 -76.3186      60 -76.3186
      61 -76.3532      62 -76.3532      63 -76.3527      64 -76.3527      65 -76.3680
      66 -76.3680      67 -76.2608      68 -76.2608      69 -76.5266      70 -76.5266
      71 -76.4008      72 -76.4008      73 -76.2417      74 -76.2417      75 -81.6651
      76 -79.5364      77 -81.6471      78 -78.3809      79 -78.3809      80 -81.7351
      81 -81.7351      82 -81.6914      83 -81.6914      84 -77.6701      85 -77.6701
      86 -79.5821      87 -42.6823      88 -44.3695      89 -40.8829      90 -40.8829
      91 -42.5403      92 -42.5403      93 -42.5559      94 -42.5559      95 -43.9510
      96 -43.9510      97 -44.5626      98 -44.5626      99 -44.4044     100 -44.4044
     101 -42.5200     102 -42.5200     103 -43.2484     104 -43.2484     105 -41.6460
     106 -41.2716     107 -45.4188     108 -45.1884     109 -41.5557     110 -45.4376
     111 -44.0608     112 -45.1960     113 -42.1985     114 -42.1985     115 -41.2599
     116 -41.2599     117 -45.3496     118 -45.3496     119 -44.6474     120 -44.6474
     121 -45.3103     122 -45.3103     123 -44.5619     124 -44.5619     125 -41.4852
     126 -41.4852     127 -40.0203     128 -40.0203     129 -41.7806     130 -43.1328
 
 
 
 E-fermi :  -2.3721     XC(G=0):  -4.1885     alpha+bet : -3.1975

 Fermi energy:        -2.3721262367

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8835      2.00000
      2     -31.8243      2.00000
      3     -31.4205      2.00000
      4     -31.4205      2.00000
      5     -30.1576      2.00000
      6     -30.1574      2.00000
      7     -30.1385      2.00000
      8     -30.0870      2.00000
      9     -29.0473      2.00000
     10     -29.0413      2.00000
     11     -28.9610      2.00000
     12     -28.9553      2.00000
     13     -26.2372      2.00000
     14     -26.2351      2.00000
     15     -26.1510      2.00000
     16     -26.1456      2.00000
     17     -26.1220      2.00000
     18     -26.1171      2.00000
     19     -25.8804      2.00000
     20     -25.8684      2.00000
     21     -25.0674      2.00000
     22     -25.0596      2.00000
     23     -24.9946      2.00000
     24     -24.9929      2.00000
     25     -24.9324      2.00000
     26     -24.9311      2.00000
     27     -24.8963      2.00000
     28     -24.8920      2.00000
     29     -24.8907      2.00000
     30     -24.8290      2.00000
     31     -24.8237      2.00000
     32     -24.7887      2.00000
     33     -24.7852      2.00000
     34     -24.7389      2.00000
     35     -24.7330      2.00000
     36     -24.6887      2.00000
     37     -24.6783      2.00000
     38     -24.6567      2.00000
     39     -24.6238      2.00000
     40     -24.4821      2.00000
     41     -23.8573      2.00000
     42     -23.8542      2.00000
     43     -23.5533      2.00000
     44     -23.0508      2.00000
     45     -23.0492      2.00000
     46     -22.9974      2.00000
     47     -22.9947      2.00000
     48     -22.3140      2.00000
     49     -22.3105      2.00000
     50     -22.2039      2.00000
     51     -20.9267      2.00000
     52     -20.9005      2.00000
     53     -20.8369      2.00000
     54     -20.8278      2.00000
     55     -20.8083      2.00000
     56     -20.8079      2.00000
     57     -20.7662      2.00000
     58     -20.7553      2.00000
     59     -20.6883      2.00000
     60     -20.6760      2.00000
     61     -20.5130      2.00000
     62     -20.5114      2.00000
     63     -17.4607      2.00000
     64     -17.2471      2.00000
     65     -17.2370      2.00000
     66     -17.1333      2.00000
     67     -16.7476      2.00000
     68     -15.9104      2.00000
     69     -15.8247      2.00000
     70     -15.6808      2.00000
     71     -15.4457      2.00000
     72     -15.3830      2.00000
     73     -15.3529      2.00000
     74     -15.2029      2.00000
     75     -15.2008      2.00000
     76     -15.0879      2.00000
     77     -15.0176      2.00000
     78     -15.0101      2.00000
     79     -14.9933      2.00000
     80     -14.9501      2.00000
     81     -14.9354      2.00000
     82     -14.9296      2.00000
     83     -14.8849      2.00000
     84     -14.8321      2.00000
     85     -14.8178      2.00000
     86     -14.6647      2.00000
     87     -14.2428      2.00000
     88     -14.2030      2.00000
     89     -14.0877      2.00000
     90     -14.0594      2.00000
     91     -14.0100      2.00000
     92     -13.9713      2.00000
     93     -13.7192      2.00000
     94     -13.7174      2.00000
     95     -13.7059      2.00000
     96     -13.7046      2.00000
     97     -13.6961      2.00000
     98     -13.6653      2.00000
     99     -13.6651      2.00000
    100     -13.6394      2.00000
    101     -13.6300      2.00000
    102     -13.6216      2.00000
    103     -13.5992      2.00000
    104     -13.5885      2.00000
    105     -13.5097      2.00000
    106     -13.4606      2.00000
    107     -12.8851      2.00000
    108     -12.8492      2.00000
    109     -12.7925      2.00000
    110     -12.7450      2.00000
    111     -12.6700      2.00000
    112     -12.6081      2.00000
    113     -12.6058      2.00000
    114     -12.4108      2.00000
    115     -12.4091      2.00000
    116     -12.2834      2.00000
    117     -12.1004      2.00000
    118     -12.0612      2.00000
    119     -12.0202      2.00000
    120     -11.8968      2.00000
    121     -11.8389      2.00000
    122     -11.6588      2.00000
    123     -11.6127      2.00000
    124     -11.3779      2.00000
    125     -11.3492      2.00000
    126     -11.2817      2.00000
    127     -11.2686      2.00000
    128     -11.2646      2.00000
    129     -11.2359      2.00000
    130     -11.0555      2.00000
    131     -11.0277      2.00000
    132     -10.9945      2.00000
    133     -10.9109      2.00000
    134     -10.8883      2.00000
    135     -10.8078      2.00000
    136     -10.8005      2.00000
    137     -10.7650      2.00000
    138     -10.6048      2.00000
    139     -10.5702      2.00000
    140     -10.5589      2.00000
    141     -10.4217      2.00000
    142     -10.3351      2.00000
    143     -10.2924      2.00000
    144     -10.2751      2.00000
    145     -10.2678      2.00000
    146     -10.0399      2.00000
    147      -9.7184      2.00000
    148      -9.6668      2.00000
    149      -9.5536      2.00000
    150      -9.5455      2.00000
    151      -9.3723      2.00000
    152      -9.2912      2.00000
    153      -9.2875      2.00000
    154      -9.1685      2.00000
    155      -9.1503      2.00000
    156      -9.0560      2.00000
    157      -9.0475      2.00000
    158      -9.0025      2.00000
    159      -8.8944      2.00000
    160      -8.8528      2.00000
    161      -8.7473      2.00000
    162      -8.7022      2.00000
    163      -8.6776      2.00000
    164      -8.6430      2.00000
    165      -8.5820      2.00000
    166      -8.5718      2.00000
    167      -8.5139      2.00000
    168      -8.4687      2.00000
    169      -8.4374      2.00000
    170      -8.4024      2.00000
    171      -8.3951      2.00000
    172      -8.3860      2.00000
    173      -8.3816      2.00000
    174      -8.3521      2.00000
    175      -8.3492      2.00000
    176      -8.2815      2.00000
    177      -8.2332      2.00000
    178      -8.2124      2.00000
    179      -8.2077      2.00000
    180      -8.1717      2.00000
    181      -8.1554      2.00000
    182      -8.0550      2.00000
    183      -8.0274      2.00000
    184      -7.9449      2.00000
    185      -7.8431      2.00000
    186      -7.8372      2.00000
    187      -7.7900      2.00000
    188      -7.7508      2.00000
    189      -7.7288      2.00000
    190      -7.6831      2.00000
    191      -7.6542      2.00000
    192      -7.6016      2.00000
    193      -7.5842      2.00000
    194      -7.4664      2.00000
    195      -7.4183      2.00000
    196      -7.4133      2.00000
    197      -7.3959      2.00000
    198      -7.3049      2.00000
    199      -7.3004      2.00000
    200      -7.2425      2.00000
    201      -7.1148      2.00000
    202      -7.0973      2.00000
    203      -6.9311      2.00000
    204      -6.7070      2.00000
    205      -6.6535      2.00000
    206      -6.5922      2.00000
    207      -6.5777      2.00000
    208      -6.5727      2.00000
    209      -6.5270      2.00000
    210      -6.4941      2.00000
    211      -6.4552      2.00000
    212      -6.4520      2.00000
    213      -6.3454      2.00000
    214      -6.3271      2.00000
    215      -6.2530      2.00000
    216      -6.1995      2.00000
    217      -6.1988      2.00000
    218      -5.7899      2.00000
    219      -5.7118      2.00000
    220      -5.6297      2.00000
    221      -5.6194      2.00000
    222      -5.5921      2.00000
    223      -5.5714      2.00000
    224      -5.5557      2.00000
    225      -5.5158      2.00000
    226      -5.5077      2.00000
    227      -5.4908      2.00000
    228      -5.4315      2.00000
    229      -5.4124      2.00000
    230      -5.3040      2.00000
    231      -5.2391      2.00000
    232      -5.1737      2.00000
    233      -5.1295      2.00000
    234      -5.0707      2.00000
    235      -5.0061      2.00000
    236      -4.9378      2.00000
    237      -4.9171      2.00000
    238      -4.8513      2.00000
    239      -4.8115      2.00000
    240      -4.8000      2.00000
    241      -4.7742      2.00000
    242      -4.7537      2.00000
    243      -4.7391      2.00000
    244      -4.6256      2.00000
    245      -4.6152      2.00000
    246      -4.5631      2.00000
    247      -4.5206      2.00000
    248      -4.4959      2.00000
    249      -4.4614      2.00000
    250      -4.4288      2.00000
    251      -4.3895      2.00000
    252      -4.3482      2.00000
    253      -4.3475      2.00000
    254      -4.2888      2.00000
    255      -4.2545      2.00000
    256      -4.2438      2.00000
    257      -4.2198      2.00000
    258      -4.2192      2.00000
    259      -4.1790      2.00000
    260      -4.0630      2.00000
    261      -3.8643      2.00000
    262      -3.8016      2.00000
    263      -3.6869      2.00000
    264      -3.6384      2.00000
    265      -3.5724      2.00000
    266      -3.4266      2.00000
    267      -3.2822      2.00000
    268      -3.1816      2.00000
    269      -2.7615      2.00000
    270      -2.7117      2.00000
    271      -2.6601      2.00000
    272      -2.6473      2.00000
    273      -2.6448      2.00000
    274      -2.6243      2.00000
    275      -2.6214      2.00000
    276      -2.5614      2.00000
    277      -2.5359      2.00000
    278      -2.5335      1.99999
    279      -2.4421      1.95220
    280      -2.3686      0.92129
    281      -2.3627      0.78939
    282      -2.3031      0.05084
    283      -1.5232      0.00000
    284      -0.8468      0.00000
    285      -0.7387      0.00000
    286      -0.6923      0.00000
    287      -0.3729      0.00000
    288      -0.3445      0.00000
    289      -0.0026      0.00000
    290       0.1178      0.00000
    291       0.1785      0.00000
    292       0.3735      0.00000
    293       0.5843      0.00000
    294       0.8100      0.00000
    295       0.9554      0.00000
    296       1.0922      0.00000
    297       1.1182      0.00000
    298       1.1759      0.00000
    299       1.3697      0.00000
    300       1.5141      0.00000
    301       1.6454      0.00000
    302       1.6835      0.00000
    303       1.8309      0.00000
    304       1.8347      0.00000
    305       1.8813      0.00000
    306       1.9353      0.00000
    307       2.0200      0.00000
    308       2.0283      0.00000
    309       2.0410      0.00000
    310       2.2125      0.00000
    311       2.2545      0.00000
    312       2.3736      0.00000
    313       2.4098      0.00000
    314       2.4302      0.00000
    315       2.5227      0.00000
    316       2.5307      0.00000
    317       2.6584      0.00000
    318       2.6738      0.00000
    319       2.7256      0.00000
    320       2.7611      0.00000
    321       2.8035      0.00000
    322       2.8402      0.00000
    323       2.8674      0.00000
    324       2.9203      0.00000
    325       2.9481      0.00000
    326       2.9644      0.00000
    327       2.9782      0.00000
    328       3.0654      0.00000
    329       3.0686      0.00000
    330       3.1021      0.00000
    331       3.1549      0.00000
    332       3.1962      0.00000
    333       3.1983      0.00000
    334       3.2273      0.00000
    335       3.2847      0.00000
    336       3.3201      0.00000
    337       3.3557      0.00000
    338       3.3621      0.00000
    339       3.4794      0.00000
    340       3.5013      0.00000
    341       3.5832      0.00000
    342       3.5892      0.00000
    343       3.5938      0.00000
    344       3.6296      0.00000
    345       3.6573      0.00000
    346       3.7448      0.00000
    347       3.7498      0.00000
    348       3.8291      0.00000
    349       3.8990      0.00000
    350       3.9323      0.00000
    351       4.0106      0.00000
    352       4.0711      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8835      2.00000
      2     -31.8243      2.00000
      3     -31.4205      2.00000
      4     -31.4205      2.00000
      5     -30.1576      2.00000
      6     -30.1574      2.00000
      7     -30.1385      2.00000
      8     -30.0870      2.00000
      9     -29.0469      2.00000
     10     -29.0408      2.00000
     11     -28.9615      2.00000
     12     -28.9558      2.00000
     13     -26.2372      2.00000
     14     -26.2352      2.00000
     15     -26.1510      2.00000
     16     -26.1457      2.00000
     17     -26.1224      2.00000
     18     -26.1176      2.00000
     19     -25.8799      2.00000
     20     -25.8679      2.00000
     21     -25.0698      2.00000
     22     -25.0618      2.00000
     23     -24.9946      2.00000
     24     -24.9928      2.00000
     25     -24.9325      2.00000
     26     -24.9312      2.00000
     27     -24.8982      2.00000
     28     -24.8890      2.00000
     29     -24.8854      2.00000
     30     -24.8262      2.00000
     31     -24.8136      2.00000
     32     -24.7846      2.00000
     33     -24.7841      2.00000
     34     -24.7483      2.00000
     35     -24.7384      2.00000
     36     -24.6887      2.00000
     37     -24.6756      2.00000
     38     -24.6608      2.00000
     39     -24.6280      2.00000
     40     -24.4820      2.00000
     41     -23.8571      2.00000
     42     -23.8540      2.00000
     43     -23.5533      2.00000
     44     -23.0508      2.00000
     45     -23.0493      2.00000
     46     -22.9975      2.00000
     47     -22.9948      2.00000
     48     -22.3137      2.00000
     49     -22.3102      2.00000
     50     -22.2039      2.00000
     51     -20.9267      2.00000
     52     -20.9004      2.00000
     53     -20.8338      2.00000
     54     -20.8244      2.00000
     55     -20.8119      2.00000
     56     -20.8113      2.00000
     57     -20.7670      2.00000
     58     -20.7555      2.00000
     59     -20.6881      2.00000
     60     -20.6759      2.00000
     61     -20.5125      2.00000
     62     -20.5110      2.00000
     63     -17.4639      2.00000
     64     -17.2430      2.00000
     65     -17.2348      2.00000
     66     -17.1333      2.00000
     67     -16.7516      2.00000
     68     -15.9104      2.00000
     69     -15.8245      2.00000
     70     -15.6797      2.00000
     71     -15.4455      2.00000
     72     -15.3842      2.00000
     73     -15.3508      2.00000
     74     -15.2012      2.00000
     75     -15.1994      2.00000
     76     -15.0711      2.00000
     77     -15.0201      2.00000
     78     -15.0145      2.00000
     79     -14.9915      2.00000
     80     -14.9495      2.00000
     81     -14.9343      2.00000
     82     -14.9233      2.00000
     83     -14.8853      2.00000
     84     -14.8452      2.00000
     85     -14.7810      2.00000
     86     -14.7104      2.00000
     87     -14.2368      2.00000
     88     -14.2145      2.00000
     89     -14.0883      2.00000
     90     -14.0610      2.00000
     91     -14.0174      2.00000
     92     -13.9893      2.00000
     93     -13.7217      2.00000
     94     -13.7159      2.00000
     95     -13.7090      2.00000
     96     -13.7003      2.00000
     97     -13.6959      2.00000
     98     -13.6751      2.00000
     99     -13.6680      2.00000
    100     -13.6380      2.00000
    101     -13.6240      2.00000
    102     -13.6173      2.00000
    103     -13.5996      2.00000
    104     -13.5900      2.00000
    105     -13.4965      2.00000
    106     -13.4606      2.00000
    107     -12.8786      2.00000
    108     -12.7901      2.00000
    109     -12.7848      2.00000
    110     -12.7561      2.00000
    111     -12.6531      2.00000
    112     -12.6322      2.00000
    113     -12.5784      2.00000
    114     -12.4490      2.00000
    115     -12.4227      2.00000
    116     -12.2645      2.00000
    117     -12.1346      2.00000
    118     -12.0605      2.00000
    119     -12.0157      2.00000
    120     -11.9064      2.00000
    121     -11.8429      2.00000
    122     -11.6643      2.00000
    123     -11.6129      2.00000
    124     -11.3672      2.00000
    125     -11.3461      2.00000
    126     -11.2922      2.00000
    127     -11.2771      2.00000
    128     -11.2612      2.00000
    129     -11.2272      2.00000
    130     -11.0517      2.00000
    131     -11.0302      2.00000
    132     -10.9974      2.00000
    133     -10.9091      2.00000
    134     -10.8821      2.00000
    135     -10.8090      2.00000
    136     -10.7997      2.00000
    137     -10.7534      2.00000
    138     -10.5792      2.00000
    139     -10.5496      2.00000
    140     -10.5337      2.00000
    141     -10.4216      2.00000
    142     -10.3810      2.00000
    143     -10.3172      2.00000
    144     -10.2967      2.00000
    145     -10.2832      2.00000
    146     -10.0400      2.00000
    147      -9.7115      2.00000
    148      -9.6630      2.00000
    149      -9.4583      2.00000
    150      -9.4186      2.00000
    151      -9.4131      2.00000
    152      -9.3709      2.00000
    153      -9.3613      2.00000
    154      -9.2881      2.00000
    155      -9.1136      2.00000
    156      -9.0538      2.00000
    157      -9.0165      2.00000
    158      -8.9516      2.00000
    159      -8.8897      2.00000
    160      -8.8263      2.00000
    161      -8.7453      2.00000
    162      -8.7213      2.00000
    163      -8.6464      2.00000
    164      -8.6408      2.00000
    165      -8.5812      2.00000
    166      -8.5763      2.00000
    167      -8.5345      2.00000
    168      -8.4930      2.00000
    169      -8.4924      2.00000
    170      -8.4560      2.00000
    171      -8.4455      2.00000
    172      -8.3867      2.00000
    173      -8.3559      2.00000
    174      -8.3216      2.00000
    175      -8.3072      2.00000
    176      -8.2845      2.00000
    177      -8.2693      2.00000
    178      -8.2002      2.00000
    179      -8.1950      2.00000
    180      -8.1675      2.00000
    181      -8.1508      2.00000
    182      -8.0080      2.00000
    183      -7.9977      2.00000
    184      -7.9495      2.00000
    185      -7.8638      2.00000
    186      -7.8478      2.00000
    187      -7.7715      2.00000
    188      -7.7573      2.00000
    189      -7.6982      2.00000
    190      -7.6648      2.00000
    191      -7.6618      2.00000
    192      -7.6049      2.00000
    193      -7.5329      2.00000
    194      -7.5208      2.00000
    195      -7.4571      2.00000
    196      -7.4314      2.00000
    197      -7.3644      2.00000
    198      -7.3069      2.00000
    199      -7.3045      2.00000
    200      -7.2139      2.00000
    201      -7.1189      2.00000
    202      -7.0568      2.00000
    203      -6.9853      2.00000
    204      -6.7015      2.00000
    205      -6.6758      2.00000
    206      -6.6065      2.00000
    207      -6.5793      2.00000
    208      -6.5529      2.00000
    209      -6.5359      2.00000
    210      -6.5141      2.00000
    211      -6.4542      2.00000
    212      -6.4537      2.00000
    213      -6.3302      2.00000
    214      -6.3271      2.00000
    215      -6.2444      2.00000
    216      -6.1857      2.00000
    217      -6.1472      2.00000
    218      -5.8131      2.00000
    219      -5.7421      2.00000
    220      -5.6412      2.00000
    221      -5.6229      2.00000
    222      -5.5840      2.00000
    223      -5.5793      2.00000
    224      -5.5360      2.00000
    225      -5.4993      2.00000
    226      -5.4970      2.00000
    227      -5.4857      2.00000
    228      -5.4331      2.00000
    229      -5.4039      2.00000
    230      -5.2681      2.00000
    231      -5.2485      2.00000
    232      -5.2222      2.00000
    233      -5.1446      2.00000
    234      -5.0956      2.00000
    235      -4.9722      2.00000
    236      -4.9097      2.00000
    237      -4.8857      2.00000
    238      -4.8577      2.00000
    239      -4.8146      2.00000
    240      -4.7968      2.00000
    241      -4.7830      2.00000
    242      -4.7378      2.00000
    243      -4.7237      2.00000
    244      -4.6359      2.00000
    245      -4.6165      2.00000
    246      -4.5715      2.00000
    247      -4.5444      2.00000
    248      -4.4898      2.00000
    249      -4.4811      2.00000
    250      -4.4107      2.00000
    251      -4.3726      2.00000
    252      -4.3597      2.00000
    253      -4.3474      2.00000
    254      -4.2933      2.00000
    255      -4.2905      2.00000
    256      -4.2661      2.00000
    257      -4.2596      2.00000
    258      -4.2088      2.00000
    259      -4.1812      2.00000
    260      -4.0685      2.00000
    261      -3.8768      2.00000
    262      -3.7973      2.00000
    263      -3.6965      2.00000
    264      -3.6422      2.00000
    265      -3.5685      2.00000
    266      -3.4253      2.00000
    267      -3.2793      2.00000
    268      -3.2124      2.00000
    269      -2.7612      2.00000
    270      -2.7106      2.00000
    271      -2.6486      2.00000
    272      -2.6414      2.00000
    273      -2.6255      2.00000
    274      -2.6194      2.00000
    275      -2.5408      2.00000
    276      -2.5204      1.99997
    277      -2.4610      1.98803
    278      -2.4446      1.95975
    279      -2.3833      1.24876
    280      -2.3819      1.21693
    281      -2.3699      0.95081
    282      -2.3687      0.92203
    283      -1.4907      0.00000
    284      -1.4411      0.00000
    285      -1.1672      0.00000
    286      -1.0911      0.00000
    287       0.0287      0.00000
    288       0.0672      0.00000
    289       0.3281      0.00000
    290       0.4287      0.00000
    291       0.4409      0.00000
    292       0.5775      0.00000
    293       0.6141      0.00000
    294       0.7089      0.00000
    295       1.0354      0.00000
    296       1.1233      0.00000
    297       1.1533      0.00000
    298       1.2636      0.00000
    299       1.3107      0.00000
    300       1.3461      0.00000
    301       1.5510      0.00000
    302       1.6203      0.00000
    303       1.7323      0.00000
    304       1.7907      0.00000
    305       1.8590      0.00000
    306       2.0436      0.00000
    307       2.1155      0.00000
    308       2.1410      0.00000
    309       2.1613      0.00000
    310       2.1848      0.00000
    311       2.2505      0.00000
    312       2.2880      0.00000
    313       2.3196      0.00000
    314       2.3972      0.00000
    315       2.4580      0.00000
    316       2.5020      0.00000
    317       2.5552      0.00000
    318       2.6267      0.00000
    319       2.6299      0.00000
    320       2.6958      0.00000
    321       2.7838      0.00000
    322       2.8021      0.00000
    323       2.8319      0.00000
    324       2.8535      0.00000
    325       2.8621      0.00000
    326       2.9530      0.00000
    327       2.9637      0.00000
    328       3.1193      0.00000
    329       3.1559      0.00000
    330       3.1757      0.00000
    331       3.1828      0.00000
    332       3.2141      0.00000
    333       3.2573      0.00000
    334       3.2615      0.00000
    335       3.2875      0.00000
    336       3.3307      0.00000
    337       3.3882      0.00000
    338       3.4364      0.00000
    339       3.4430      0.00000
    340       3.4641      0.00000
    341       3.4831      0.00000
    342       3.5161      0.00000
    343       3.5469      0.00000
    344       3.6053      0.00000
    345       3.6532      0.00000
    346       3.6989      0.00000
    347       3.7348      0.00000
    348       3.7569      0.00000
    349       3.8267      0.00000
    350       3.8729      0.00000
    351       3.8923      0.00000
    352       4.0307      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.668  -0.294  -0.000  -0.007  -0.000  -0.000  -0.007  -0.000
 -0.294  -1.866  -0.000  -0.011   0.001  -0.000  -0.011   0.001
 -0.000  -0.000 -17.286   0.000   0.000 -17.021   0.000   0.000
 -0.007  -0.011   0.000 -17.296  -0.004   0.000 -17.030  -0.004
 -0.000   0.001   0.000  -0.004 -17.297   0.000  -0.004 -17.031
 -0.000  -0.000 -17.021   0.000   0.000 -16.752   0.000   0.000
 -0.007  -0.011   0.000 -17.030  -0.004   0.000 -16.762  -0.004
 -0.000   0.001   0.000  -0.004 -17.031   0.000  -0.004 -16.762
  0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.009  -0.000  -0.000  -0.008  -0.000  -0.000
 -0.002  -0.000   0.000  -0.011   0.000   0.000  -0.011   0.000
 -0.003  -0.001  -0.000   0.000  -0.009  -0.000   0.000  -0.009
 -0.004  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.163   0.019   0.000   0.165  -0.019   0.000   0.000   0.001   0.002   0.003
 -0.003   0.272   0.000   0.401  -0.081   0.000  -0.304   0.068   0.000   0.000   0.000  -0.017  -0.016
  0.000   0.000   4.240   0.000   0.000  -2.174   0.000   0.000  -0.055   0.089   0.000   0.000   0.000
 -0.163   0.401   0.000   3.429  -0.550   0.000  -1.486   0.494   0.000   0.000   0.108  -0.056  -0.029
  0.019  -0.081   0.000  -0.550   3.035   0.000   0.494  -1.108   0.000   0.000  -0.022   0.023   0.043
  0.000   0.000  -2.174   0.000   0.000   2.123   0.000   0.000   0.047  -0.066   0.000   0.000   0.000
  0.165  -0.304   0.000  -1.486   0.494   0.000   1.551  -0.440   0.000   0.000  -0.078   0.049   0.026
 -0.019   0.068   0.000   0.494  -1.108   0.000  -0.440   1.190   0.000   0.000   0.020  -0.006  -0.038
  0.000   0.000  -0.055   0.000   0.000   0.047   0.000   0.000   0.010  -0.003   0.000   0.000   0.000
  0.000   0.000   0.089   0.000   0.000  -0.066   0.000   0.000  -0.003   0.013   0.000   0.000   0.000
  0.001   0.000   0.000   0.108  -0.022   0.000  -0.078   0.020   0.000   0.000   0.008  -0.003   0.000
  0.002  -0.017   0.000  -0.056   0.023   0.000   0.049  -0.006   0.000   0.000  -0.003   0.004  -0.000
  0.003  -0.016   0.000  -0.029   0.043   0.000   0.026  -0.038   0.000   0.000   0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193401
  Edisp (eV):   -9.38201

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  110852.46704110492.43377************    -0.00000     0.00000   306.35831
  Hartree119953.62222119909.00193************    -0.00000    -0.00000   264.48538
  E(xc)   -2503.01092 -2504.93254 -2501.26942     0.00000    -0.00000     0.86653
  Local  ************************223869.30535     0.00000    -0.00000  -565.92240
  n-local  -662.77475  -667.51633  -679.23526    -0.00000    -0.00000    -2.88405
  augment   149.65662   159.93151   159.11247     0.00000     0.00000    -0.19884
  Kinetic 10159.88277 10300.43008 10245.81387     0.00000     0.00000    -2.88612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.19085   -10.78208    -8.24198    -0.00000     0.00000     0.02281
  -------------------------------------------------------------------------------------
  Total      15.07318     9.75574     7.83665     0.00000     0.00000    -0.15838
  in kB       6.55446     4.24221     3.40771     0.00000     0.00000    -0.06887
  external pressure =        4.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.121E+03 0.161E-11 0.656E+03   -.121E+03 -.694E-13 -.661E+03   -.502E+00 0.000E+00 0.411E+01   -.475E-01 -.158E-11 0.416E+00
   -.704E+02 0.963E-12 0.928E+02   0.716E+02 -.180E-13 -.963E+02   -.982E+00 0.000E+00 0.290E+01   -.256E-01 -.139E-11 0.555E+00
   0.567E+02 -.474E+02 0.280E+02   -.574E+02 0.475E+02 -.329E+02   0.607E+00 -.302E-01 0.425E+01   0.263E-01 -.206E-01 0.671E+00
   0.567E+02 0.474E+02 0.280E+02   -.574E+02 -.475E+02 -.329E+02   0.607E+00 0.302E-01 0.425E+01   0.263E-01 0.206E-01 0.671E+00
   -.725E+02 -.510E-12 0.870E+02   0.728E+02 -.120E-13 -.910E+02   -.187E+00 0.000E+00 0.336E+01   -.293E-01 0.870E-13 0.591E+00
   0.967E+02 0.218E-11 0.654E+03   -.965E+02 -.382E-13 -.659E+03   -.922E-01 0.000E+00 0.441E+01   -.142E+00 0.372E-12 0.671E+00
   -.526E+02 -.818E+02 0.690E+03   0.528E+02 0.812E+02 -.695E+03   -.131E+00 0.433E+00 0.423E+01   -.676E-01 0.185E+00 0.581E+00
   -.526E+02 0.818E+02 0.690E+03   0.528E+02 -.812E+02 -.695E+03   -.131E+00 -.433E+00 0.423E+01   -.676E-01 -.185E+00 0.581E+00
   -.365E-01 -.131E+01 0.786E+02   0.257E+00 0.680E+00 -.809E+02   -.896E-01 0.350E+00 0.186E+01   0.487E-02 -.424E-02 0.130E+00
   -.365E-01 0.131E+01 0.786E+02   0.257E+00 -.680E+00 -.809E+02   -.896E-01 -.350E+00 0.186E+01   0.487E-02 0.424E-02 0.130E+00
   -.579E+01 -.210E+01 -.277E+03   0.564E+01 0.204E+01 0.274E+03   0.849E-01 0.165E-01 0.254E+01   0.404E-03 -.215E-01 0.815E-01
   -.579E+01 0.210E+01 -.277E+03   0.564E+01 -.204E+01 0.274E+03   0.849E-01 -.165E-01 0.254E+01   0.404E-03 0.215E-01 0.815E-01
   0.111E+02 -.361E-13 -.304E+03   -.120E+02 -.636E-14 0.302E+03   0.106E+01 0.000E+00 0.213E+01   -.446E-01 -.334E-14 0.103E+00
   0.202E+02 -.449E-12 -.301E+03   -.203E+02 0.339E-14 0.299E+03   0.323E+00 0.000E+00 0.213E+01   -.416E-01 -.885E-13 0.958E-01
   -.106E+01 0.364E+01 -.279E+03   0.471E+00 -.307E+01 0.276E+03   0.659E+00 -.325E+00 0.308E+01   0.274E-02 0.243E-01 0.827E-01
   -.106E+01 -.364E+01 -.279E+03   0.471E+00 0.307E+01 0.276E+03   0.659E+00 0.325E+00 0.308E+01   0.274E-02 -.243E-01 0.827E-01
   -.715E+01 0.802E+01 -.450E+03   0.667E+01 -.838E+01 0.444E+03   0.512E+00 0.209E+00 0.562E+01   -.320E-01 0.518E-01 0.379E+00
   -.715E+01 -.802E+01 -.450E+03   0.667E+01 0.838E+01 0.444E+03   0.512E+00 -.209E+00 0.562E+01   -.320E-01 -.518E-01 0.379E+00
   -.338E+01 -.774E+01 -.436E+03   0.372E+01 0.869E+01 0.429E+03   -.546E+00 -.721E+00 0.694E+01   -.342E-01 -.571E-01 0.372E+00
   -.338E+01 0.774E+01 -.436E+03   0.372E+01 -.869E+01 0.429E+03   -.546E+00 0.721E+00 0.694E+01   -.342E-01 0.571E-01 0.372E+00
   0.146E+02 0.966E+01 0.792E+03   -.148E+02 -.105E+02 -.797E+03   0.468E+00 0.870E+00 0.566E+01   -.210E-01 0.583E-01 0.176E+00
   0.146E+02 -.966E+01 0.792E+03   -.148E+02 0.105E+02 -.797E+03   0.468E+00 -.870E+00 0.566E+01   -.210E-01 -.583E-01 0.176E+00
   -.156E+01 0.796E+01 0.779E+03   0.530E+00 -.822E+01 -.782E+03   0.954E+00 0.333E+00 0.239E+01   -.160E-01 0.340E-02 0.370E+00
   -.156E+01 -.796E+01 0.779E+03   0.530E+00 0.822E+01 -.782E+03   0.954E+00 -.333E+00 0.239E+01   -.160E-01 -.340E-02 0.370E+00
   0.793E+02 -.141E-11 0.299E+01   -.796E+02 0.265E-14 -.416E+01   0.231E+00 0.000E+00 0.576E+00   0.164E-01 -.931E-12 0.460E+00
   -.836E+02 -.270E-11 -.402E+03   0.838E+02 0.230E-13 0.401E+03   -.111E+00 0.000E+00 0.663E+00   0.279E-01 -.998E-12 0.424E+00
   -.286E+02 -.840E+02 -.175E+03   0.291E+02 0.843E+02 0.174E+03   -.453E+00 -.303E+00 0.101E+01   -.224E-02 -.952E-03 0.468E+00
   -.286E+02 0.840E+02 -.175E+03   0.291E+02 -.843E+02 0.174E+03   -.453E+00 0.303E+00 0.101E+01   -.224E-02 0.952E-03 0.468E+00
   -.328E+02 -.311E-12 0.439E+03   0.330E+02 0.249E-13 -.441E+03   -.210E+00 0.000E+00 0.176E+01   0.772E-01 0.740E-12 0.501E+00
   0.543E+02 -.130E-11 0.835E+03   -.545E+02 0.133E-13 -.837E+03   0.337E+00 0.000E+00 0.167E+01   -.676E-01 0.509E-12 0.268E+00
   0.108E+02 -.901E+02 0.605E+03   -.111E+02 0.901E+02 -.607E+03   0.378E+00 -.545E-01 0.185E+01   0.637E-02 0.111E+00 0.377E+00
   0.108E+02 0.901E+02 0.605E+03   -.111E+02 -.901E+02 -.607E+03   0.378E+00 0.545E-01 0.185E+01   0.637E-02 -.111E+00 0.377E+00
   -.685E+02 -.226E+03 -.678E+03   0.755E+02 0.263E+03 0.690E+03   -.694E+01 -.367E+02 -.127E+02   -.199E-01 -.205E-01 0.318E+00
   -.685E+02 0.226E+03 -.678E+03   0.755E+02 -.263E+03 0.690E+03   -.694E+01 0.367E+02 -.127E+02   -.199E-01 0.205E-01 0.318E+00
   -.814E+02 0.226E+03 -.671E+03   0.903E+02 -.261E+03 0.683E+03   -.874E+01 0.358E+02 -.120E+02   -.188E-01 0.177E-01 0.321E+00
   -.814E+02 -.226E+03 -.671E+03   0.903E+02 0.261E+03 0.683E+03   -.874E+01 -.358E+02 -.120E+02   -.188E-01 -.177E-01 0.321E+00
   0.240E+03 -.749E+01 -.585E+03   -.280E+03 0.160E+02 0.590E+03   0.399E+02 -.864E+01 -.530E+01   0.126E-01 0.105E+00 0.379E+00
   0.240E+03 0.749E+01 -.585E+03   -.280E+03 -.160E+02 0.590E+03   0.399E+02 0.864E+01 -.530E+01   0.126E-01 -.105E+00 0.379E+00
   -.101E+03 -.174E+03 -.656E+03   0.120E+03 0.204E+03 0.668E+03   -.194E+02 -.295E+02 -.121E+02   -.109E+00 0.663E-01 0.408E+00
   -.101E+03 0.174E+03 -.656E+03   0.120E+03 -.204E+03 0.668E+03   -.194E+02 0.295E+02 -.121E+02   -.109E+00 -.663E-01 0.408E+00
   -.929E+02 0.166E+03 -.659E+03   0.112E+03 -.195E+03 0.672E+03   -.195E+02 0.289E+02 -.131E+02   -.102E+00 -.611E-01 0.370E+00
   -.929E+02 -.166E+03 -.659E+03   0.112E+03 0.195E+03 0.672E+03   -.195E+02 -.289E+02 -.131E+02   -.102E+00 0.611E-01 0.370E+00
   0.226E+03 0.819E+01 -.593E+03   -.264E+03 -.166E+02 0.599E+03   0.375E+02 0.858E+01 -.641E+01   0.930E-02 -.111E+00 0.364E+00
   0.226E+03 -.819E+01 -.593E+03   -.264E+03 0.166E+02 0.599E+03   0.375E+02 -.858E+01 -.641E+01   0.930E-02 0.111E+00 0.364E+00
   -.321E+02 -.390E+02 0.943E+02   0.369E+02 0.429E+02 -.145E+03   -.463E+01 -.389E+01 0.507E+02   -.220E-02 0.193E-01 0.432E+00
   -.321E+02 0.390E+02 0.943E+02   0.369E+02 -.429E+02 -.145E+03   -.463E+01 0.389E+01 0.507E+02   -.220E-02 -.193E-01 0.432E+00
   -.240E+02 0.392E+01 0.130E+03   0.293E+02 -.432E+01 -.184E+03   -.510E+01 0.399E+00 0.538E+02   -.121E-01 -.448E-01 0.416E+00
   -.240E+02 -.392E+01 0.130E+03   0.293E+02 0.432E+01 -.184E+03   -.510E+01 -.399E+00 0.538E+02   -.121E-01 0.448E-01 0.416E+00
   0.721E+02 0.596E-16 -.669E+03   -.446E+02 0.133E-13 0.678E+03   -.275E+02 0.000E+00 -.912E+01   0.388E-01 -.280E-12 0.567E+00
   -.600E+00 0.685E+02 -.111E+02   0.413E+01 -.347E+02 0.148E+02   -.387E+01 -.339E+02 -.437E+01   0.217E-01 -.147E-01 0.399E+00
   -.600E+00 -.685E+02 -.111E+02   0.413E+01 0.347E+02 0.148E+02   -.387E+01 0.339E+02 -.437E+01   0.217E-01 0.147E-01 0.399E+00
   -.110E+03 -.295E+02 -.799E+03   0.129E+03 0.210E+02 0.827E+03   -.191E+02 0.841E+01 -.282E+02   -.889E-02 -.536E-02 0.259E+00
   -.110E+03 0.295E+02 -.799E+03   0.129E+03 -.210E+02 0.827E+03   -.191E+02 -.841E+01 -.282E+02   -.889E-02 0.536E-02 0.259E+00
   -.723E+02 0.150E+02 -.794E+03   0.728E+02 0.658E+00 0.824E+03   -.461E+00 -.154E+02 -.306E+02   0.172E-02 0.976E-02 0.241E+00
   -.723E+02 -.150E+02 -.794E+03   0.728E+02 -.658E+00 0.824E+03   -.461E+00 0.154E+02 -.306E+02   0.172E-02 -.976E-02 0.241E+00
   0.118E+02 0.288E+02 -.693E+01   -.281E+02 -.703E+01 -.180E+02   0.162E+02 -.217E+02 0.244E+02   0.349E-03 -.347E-01 0.385E+00
   0.118E+02 -.288E+02 -.693E+01   -.281E+02 0.703E+01 -.180E+02   0.162E+02 0.217E+02 0.244E+02   0.349E-03 0.347E-01 0.385E+00
   -.178E+02 0.737E-12 0.668E+03   -.109E+02 -.885E-14 -.707E+03   0.288E+02 0.000E+00 0.384E+02   0.210E-01 -.470E-12 0.250E+00
   0.100E+03 -.218E+03 0.996E+03   -.122E+03 0.254E+03 -.102E+04   0.226E+02 -.371E+02 0.232E+02   -.966E-01 0.241E+00 -.673E-02
   0.100E+03 0.218E+03 0.996E+03   -.122E+03 -.254E+03 -.102E+04   0.226E+02 0.371E+02 0.232E+02   -.966E-01 -.241E+00 -.673E-02
   0.123E+03 0.248E+03 0.929E+03   -.150E+03 -.289E+03 -.942E+03   0.270E+02 0.410E+02 0.127E+02   0.276E-01 -.205E-01 0.560E-01
   0.123E+03 -.248E+03 0.929E+03   -.150E+03 0.289E+03 -.942E+03   0.270E+02 -.410E+02 0.127E+02   0.276E-01 0.205E-01 0.560E-01
   -.239E+03 0.173E+02 0.975E+03   0.284E+03 -.221E+02 -.994E+03   -.453E+02 0.455E+01 0.186E+02   -.601E-03 0.924E-01 0.266E-01
   -.239E+03 -.173E+02 0.975E+03   0.284E+03 0.221E+02 -.994E+03   -.453E+02 -.455E+01 0.186E+02   -.601E-03 -.924E-01 0.266E-01
   0.134E+03 -.197E+03 0.995E+03   -.152E+03 0.237E+03 -.102E+04   0.184E+02 -.405E+02 0.229E+02   -.686E-01 0.106E+00 0.833E-03
   0.134E+03 0.197E+03 0.995E+03   -.152E+03 -.237E+03 -.102E+04   0.184E+02 0.405E+02 0.229E+02   -.686E-01 -.106E+00 0.833E-03
   0.908E+02 0.219E+03 0.101E+04   -.105E+03 -.259E+03 -.103E+04   0.140E+02 0.404E+02 0.252E+02   -.966E-01 -.130E+00 -.355E-01
   0.908E+02 -.219E+03 0.101E+04   -.105E+03 0.259E+03 -.103E+04   0.140E+02 -.404E+02 0.252E+02   -.966E-01 0.130E+00 -.355E-01
   -.246E+03 0.627E+01 0.909E+03   0.289E+03 -.181E+01 -.925E+03   -.425E+02 -.448E+01 0.159E+02   0.256E+00 0.370E-01 0.106E+00
   -.246E+03 -.627E+01 0.909E+03   0.289E+03 0.181E+01 -.925E+03   -.425E+02 0.448E+01 0.159E+02   0.256E+00 -.370E-01 0.106E+00
   0.284E+01 -.680E+02 0.297E+03   0.492E+00 0.786E+02 -.267E+03   -.349E+01 -.109E+02 -.305E+02   0.164E-04 0.561E-01 0.354E+00
   0.284E+01 0.680E+02 0.297E+03   0.492E+00 -.786E+02 -.267E+03   -.349E+01 0.109E+02 -.305E+02   0.164E-04 -.561E-01 0.354E+00
   0.817E+02 0.395E+02 0.282E+03   -.899E+02 -.418E+02 -.244E+03   0.813E+01 0.235E+01 -.390E+02   -.657E-01 0.156E-01 0.588E+00
   0.817E+02 -.395E+02 0.282E+03   -.899E+02 0.418E+02 -.244E+03   0.813E+01 -.235E+01 -.390E+02   -.657E-01 -.156E-01 0.588E+00
   0.106E+02 0.453E-12 -.923E+03   -.425E+02 0.182E-13 0.905E+03   0.320E+02 0.000E+00 0.175E+02   -.235E+00 -.477E-13 0.868E-01
   0.502E+02 0.169E-11 -.713E+03   -.249E+02 0.266E-13 0.704E+03   -.251E+02 0.000E+00 0.906E+01   0.834E-01 0.199E-12 0.610E+00
   -.826E+01 -.365E-11 -.919E+03   -.253E+02 0.127E-13 0.904E+03   0.336E+02 0.000E+00 0.146E+02   -.243E+00 0.766E-13 0.125E+00
   -.204E+02 0.400E+02 0.380E+03   0.266E+01 -.124E+02 -.385E+03   0.178E+02 -.277E+02 0.482E+01   -.272E-01 -.363E-02 0.364E+00
   -.204E+02 -.400E+02 0.380E+03   0.266E+01 0.124E+02 -.385E+03   0.178E+02 0.277E+02 0.482E+01   -.272E-01 0.363E-02 0.364E+00
   0.263E+02 0.237E+02 -.900E+03   -.153E+02 -.501E+02 0.887E+03   -.110E+02 0.259E+02 0.134E+02   0.150E+00 0.244E+00 0.125E+00
   0.263E+02 -.237E+02 -.900E+03   -.153E+02 0.501E+02 0.887E+03   -.110E+02 -.259E+02 0.134E+02   0.150E+00 -.244E+00 0.125E+00
   0.391E+01 -.137E+02 -.901E+03   0.116E+02 0.408E+02 0.894E+03   -.156E+02 -.268E+02 0.719E+01   0.141E+00 -.234E+00 0.133E+00
   0.391E+01 0.137E+02 -.901E+03   0.116E+02 -.408E+02 0.894E+03   -.156E+02 0.268E+02 0.719E+01   0.141E+00 0.234E+00 0.133E+00
   -.546E+02 0.364E+02 0.431E+03   0.627E+02 -.126E+02 -.416E+03   -.841E+01 -.239E+02 -.149E+02   0.101E+00 0.117E-02 0.422E+00
   -.546E+02 -.364E+02 0.431E+03   0.627E+02 0.126E+02 -.416E+03   -.841E+01 0.239E+02 -.149E+02   0.101E+00 -.117E-02 0.422E+00
   0.812E+02 0.848E-13 -.215E+03   -.666E+02 0.213E-13 0.228E+03   -.146E+02 0.000E+00 -.131E+02   0.376E-01 0.305E-12 0.500E+00
   0.261E+02 0.204E-12 -.142E+02   -.268E+02 -.850E-16 0.787E+01   0.665E+00 0.000E+00 0.604E+01   0.464E-02 -.766E-13 0.825E-01
   0.869E+02 0.246E-12 -.146E+03   -.948E+02 0.249E-14 0.150E+03   0.771E+01 0.000E+00 -.333E+01   0.347E-01 -.219E-13 0.692E-01
   0.347E+02 0.291E+02 0.627E+02   -.379E+02 -.306E+02 -.662E+02   0.354E+01 0.146E+01 0.366E+01   0.652E-03 -.768E-02 0.627E-01
   0.347E+02 -.291E+02 0.627E+02   -.379E+02 0.306E+02 -.662E+02   0.354E+01 -.146E+01 0.366E+01   0.652E-03 0.768E-02 0.627E-01
   -.233E+02 0.775E+02 -.486E+02   0.256E+02 -.842E+02 0.522E+02   -.234E+01 0.674E+01 -.375E+01   0.251E-02 -.282E-02 0.626E-01
   -.233E+02 -.775E+02 -.486E+02   0.256E+02 0.842E+02 0.522E+02   -.234E+01 -.674E+01 -.375E+01   0.251E-02 0.282E-02 0.626E-01
   -.404E+02 -.204E+02 -.480E+02   0.432E+02 0.210E+02 0.435E+02   -.273E+01 -.633E+00 0.460E+01   0.173E-02 -.501E-03 0.535E-01
   -.404E+02 0.204E+02 -.480E+02   0.432E+02 -.210E+02 0.435E+02   -.273E+01 0.633E+00 0.460E+01   0.173E-02 0.501E-03 0.535E-01
   0.268E+02 -.391E+02 -.105E+03   -.331E+02 0.429E+02 0.103E+03   0.629E+01 -.378E+01 0.170E+01   -.108E-01 0.404E-02 0.476E-01
   0.268E+02 0.391E+02 -.105E+03   -.331E+02 -.429E+02 0.103E+03   0.629E+01 0.378E+01 0.170E+01   -.108E-01 -.404E-02 0.476E-01
   -.673E+02 0.271E+02 -.616E+02   0.736E+02 -.288E+02 0.569E+02   -.635E+01 0.165E+01 0.469E+01   0.528E-02 -.132E-02 0.477E-01
   -.673E+02 -.271E+02 -.616E+02   0.736E+02 0.288E+02 0.569E+02   -.635E+01 -.165E+01 0.469E+01   0.528E-02 0.132E-02 0.477E-01
   0.236E+02 0.457E+02 -.869E+02   -.292E+02 -.503E+02 0.840E+02   0.549E+01 0.459E+01 0.284E+01   -.739E-02 -.353E-02 0.454E-01
   0.236E+02 -.457E+02 -.869E+02   -.292E+02 0.503E+02 0.840E+02   0.549E+01 -.459E+01 0.284E+01   -.739E-02 0.353E-02 0.454E-01
   -.146E+01 0.790E+02 0.103E+02   0.245E+01 -.866E+02 -.115E+02   -.898E+00 0.763E+01 0.122E+01   0.165E-02 -.538E-02 0.655E-01
   -.146E+01 -.790E+02 0.103E+02   0.245E+01 0.866E+02 -.115E+02   -.898E+00 -.763E+01 0.122E+01   0.165E-02 0.538E-02 0.655E-01
   -.250E+02 -.160E+02 -.862E+02   0.289E+02 0.178E+02 0.932E+02   -.380E+01 -.201E+01 -.718E+01   0.329E-03 -.638E-02 0.650E-01
   -.250E+02 0.160E+02 -.862E+02   0.289E+02 -.178E+02 0.932E+02   -.380E+01 0.201E+01 -.718E+01   0.329E-03 0.638E-02 0.650E-01
   0.185E+02 0.876E-13 0.149E+01   -.211E+02 -.830E-15 0.635E+01   0.244E+01 0.000E+00 -.777E+01   0.126E-02 -.108E-12 0.538E-01
   -.816E+02 -.177E-12 0.116E+03   0.897E+02 -.343E-14 -.116E+03   -.816E+01 0.000E+00 0.491E+00   0.787E-03 -.700E-13 0.391E-01
   -.112E+02 0.135E-12 -.231E+03   0.121E+02 0.240E-14 0.240E+03   -.867E+00 0.000E+00 -.834E+01   -.277E-01 0.717E-14 -.169E-01
   -.806E+02 0.107E-12 -.114E+03   0.877E+02 -.204E-14 0.111E+03   -.711E+01 0.000E+00 0.376E+01   -.162E-01 -.298E-13 0.231E-01
   0.167E+02 -.310E-14 -.675E+02   -.171E+02 -.128E-14 0.663E+02   0.217E+00 0.000E+00 0.114E+01   0.105E-01 0.504E-13 0.855E-01
   -.217E+02 0.172E-12 -.231E+03   0.234E+02 -.576E-15 0.240E+03   -.171E+01 0.000E+00 -.826E+01   -.293E-01 0.337E-14 -.123E-01
   0.792E+02 0.250E-12 -.176E+03   -.860E+02 -.479E-14 0.181E+03   0.658E+01 0.000E+00 -.504E+01   0.462E-01 0.477E-14 0.627E-01
   -.816E+02 0.334E-12 -.102E+03   0.883E+02 0.222E-15 0.984E+02   -.677E+01 0.000E+00 0.434E+01   -.170E-01 -.993E-14 0.303E-01
   -.601E+02 0.238E+02 -.560E+01   0.663E+02 -.256E+02 0.106E+02   -.608E+01 0.177E+01 -.506E+01   -.739E-02 0.646E-03 0.651E-01
   -.601E+02 -.238E+02 -.560E+01   0.663E+02 0.256E+02 0.106E+02   -.608E+01 -.177E+01 -.506E+01   -.739E-02 -.646E-03 0.651E-01
   0.501E+01 0.565E+02 0.134E+03   -.569E+01 -.620E+02 -.139E+03   0.711E+00 0.546E+01 0.477E+01   -.703E-02 -.333E-02 0.529E-01
   0.501E+01 -.565E+02 0.134E+03   -.569E+01 0.620E+02 -.139E+03   0.711E+00 -.546E+01 0.477E+01   -.703E-02 0.333E-02 0.529E-01
   0.730E+02 -.141E+02 -.191E+03   -.795E+02 0.152E+02 0.195E+03   0.676E+01 -.117E+01 -.422E+01   0.313E-01 0.192E-01 -.709E-02
   0.730E+02 0.141E+02 -.191E+03   -.795E+02 -.152E+02 0.195E+03   0.676E+01 0.117E+01 -.422E+01   0.313E-01 -.192E-01 -.709E-02
   -.352E+02 -.624E+02 -.157E+03   0.391E+02 0.682E+02 0.158E+03   -.400E+01 -.605E+01 -.782E-01   0.196E-01 0.315E-01 0.133E-01
   -.352E+02 0.624E+02 -.157E+03   0.391E+02 -.682E+02 0.158E+03   -.400E+01 0.605E+01 -.782E-01   0.196E-01 -.315E-01 0.133E-01
   0.778E+02 0.174E+02 -.171E+03   -.854E+02 -.187E+02 0.173E+03   0.770E+01 0.126E+01 -.204E+01   0.294E-01 -.160E-01 0.559E-02
   0.778E+02 -.174E+02 -.171E+03   -.854E+02 0.187E+02 0.173E+03   0.770E+01 -.126E+01 -.204E+01   0.294E-01 0.160E-01 0.559E-02
   -.341E+02 0.657E+02 -.164E+03   0.378E+02 -.717E+02 0.165E+03   -.374E+01 0.614E+01 -.998E+00   0.193E-01 -.274E-01 0.888E-02
   -.341E+02 -.657E+02 -.164E+03   0.378E+02 0.717E+02 0.165E+03   -.374E+01 -.614E+01 -.998E+00   0.193E-01 0.274E-01 0.888E-02
   -.774E+01 0.866E+02 0.752E+02   0.748E+01 -.947E+02 -.748E+02   0.388E+00 0.796E+01 -.444E+00   0.169E-01 -.644E-02 0.685E-01
   -.774E+01 -.866E+02 0.752E+02   0.748E+01 0.947E+02 -.748E+02   0.388E+00 -.796E+01 -.444E+00   0.169E-01 0.644E-02 0.685E-01
   0.666E+01 -.696E+01 0.145E+03   -.938E+01 0.813E+01 -.151E+03   0.268E+01 -.117E+01 0.552E+01   0.387E-01 0.745E-02 0.782E-01
   0.666E+01 0.696E+01 0.145E+03   -.938E+01 -.813E+01 -.151E+03   0.268E+01 0.117E+01 0.552E+01   0.387E-01 -.745E-02 0.782E-01
   -.201E+02 -.212E-12 0.391E+02   0.228E+02 -.106E-14 -.437E+02   -.283E+01 0.000E+00 0.441E+01   0.428E-02 0.621E-13 0.795E-01
   0.834E+02 0.414E-12 -.284E+02   -.916E+02 -.688E-14 0.275E+02   0.811E+01 0.000E+00 0.855E+00   0.101E-01 0.263E-13 0.752E-01
 -----------------------------------------------------------------------------------------------
   -.122E+02 0.633E-10 -.314E+03   0.625E-12 -.129E-12 0.902E-12   0.126E+02 0.000E+00 0.286E+03   -.358E+00 0.136E-11 0.285E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.26870      8.02780      2.55618        -0.192034      0.000000      0.002247
      4.75821      8.02780      5.07434         0.106994      0.000000      0.064325
      5.54461     12.95099      4.82843         0.030377     -0.036036      0.089465
      5.54461      3.10461      4.82843         0.030377      0.036036      0.089465
      0.10198      0.00000      5.02578         0.105652      0.000000      0.042969
      3.70600      0.00000      2.62489        -0.038479      0.000000      0.010974
      2.79991      5.04448      2.68309        -0.057687      0.074535      0.018031
      2.79991     11.01112      2.68309        -0.057687     -0.074535      0.018031
      8.99588     11.97019      3.91423         0.118309     -0.275139     -0.346950
      8.99588      4.08541      3.91423         0.118309      0.275139     -0.346950
      1.21703     11.88175      8.66040        -0.058916     -0.117542      0.059225
      1.21703      4.17385      8.66040        -0.058916      0.117542      0.059225
      8.30824      0.00000      8.95690         0.039214      0.000000     -0.146917
      3.52246      8.02780      8.90746         0.062206      0.000000      0.008980
      6.00752     12.21098      8.70481         0.085171      0.282698      0.162134
      6.00752      3.84462      8.70481         0.085171     -0.282698      0.162134
      8.45956     13.37572      7.18911         0.000147     -0.089681     -0.003985
      8.45956      2.67988      7.18911         0.000147      0.089681     -0.003985
      3.74677     10.71843      7.18540        -0.254334      0.150305      0.166124
      3.74677      5.33717      7.18540        -0.254334     -0.150305      0.166124
      9.48869      5.35405      1.08307         0.230250      0.028120      0.341996
      9.48869     10.70155      1.08307         0.230250     -0.028120      0.341996
      4.68346      2.75575      1.22038        -0.075119      0.103413     -0.389588
      4.68346     13.29985      1.22038        -0.075119     -0.103413     -0.389588
      1.52709      8.02780      5.26238        -0.016214      0.000000     -0.140101
      7.62062      8.02780      6.83724         0.093842      0.000000      0.140571
      2.79886     14.23668      5.87708        -0.032217     -0.003997      0.004572
      2.79886      1.81892      5.87708        -0.032217      0.003997      0.004572
      6.88938      0.00000      3.68132        -0.017467      0.000000      0.103895
      0.71618      0.00000      2.19288        -0.047158      0.000000     -0.013862
      5.69051      6.13303      2.99318         0.084007     -0.077346      0.120584
      5.69051      9.92257      2.99318         0.084007      0.077346      0.120584
      4.35228     11.92871      7.82731         0.100826      0.021034      0.051571
      4.35228      4.12689      7.82731         0.100826     -0.021034      0.051571
      9.08877     12.15093      7.80004         0.102289      0.043983      0.082573
      9.08877      3.90467      7.80004         0.102289     -0.043983      0.082573
      7.03201     13.37278      7.59876        -0.078146     -0.048141     -0.154425
      7.03201      2.68282      7.59876        -0.078146      0.048141     -0.154425
      9.10528     14.58208      7.83579        -0.044552      0.132429      0.079432
      9.10528      1.47352      7.83579        -0.044552     -0.132429      0.079432
      4.37224      9.50606      7.84484         0.019749     -0.146785     -0.019881
      4.37224      6.54954      7.84484         0.019749      0.146785     -0.019881
      2.31058     10.73005      7.59816        -0.249374      0.018403     -0.060627
      2.31058      5.32555      7.59816        -0.249374     -0.018403     -0.060627
      8.60552     13.44193      5.75715         0.096892      0.030345     -0.071984
      8.60552      2.61367      5.75715         0.096892     -0.030345     -0.071984
      3.90561     10.69878      5.75995         0.148805     -0.025041     -0.163512
      3.90561      5.35682      5.75995         0.148805      0.025041     -0.163512
      1.69597      8.02780      8.12705         0.054680      0.000000      0.158143
      7.53223     10.85662      4.99604        -0.285152     -0.088797     -0.151212
      7.53223      5.19898      4.99604        -0.285152      0.088797     -0.151212
      1.95940     13.75156      8.56127        -0.042581     -0.158850     -0.018716
      1.95940      2.30404      8.56127        -0.042581      0.158850     -0.018716
      6.83139     10.37241      8.61082         0.019724      0.219079      0.152040
      6.83139      5.68319      8.61082         0.019724     -0.219079      0.152040
      0.76582     11.03121      5.19261        -0.033976      0.025529     -0.097690
      0.76582      5.02439      5.19261        -0.033976     -0.025529     -0.097690
      2.84239      8.02780      2.34363         0.178878      0.000000      0.014196
      3.96568      3.90503      0.63091         0.077841     -0.069279      0.059366
      3.96568     12.15057      0.63091         0.077841      0.069279      0.059366
      8.69217      4.15637      0.78310         0.161845      0.185894     -0.058866
      8.69217     11.89923      0.78310         0.161845     -0.185894     -0.058866
      1.28673      5.20194      0.64056        -0.203687     -0.096800     -0.174271
      1.28673     10.85366      0.64056        -0.203687      0.096800     -0.174271
      8.91875      6.58285      0.51192        -0.193135     -0.181309     -0.092077
      8.91875      9.47275      0.51192        -0.193135      0.181309     -0.092077
      4.24504      1.50347      0.57581         0.010860      0.037930     -0.089892
      4.24504     14.55213      0.57581         0.010860     -0.037930     -0.089892
      6.14364      2.93186      0.98383         0.103790      0.028328      0.025415
      6.14364     13.12374      0.98383         0.103790     -0.028328      0.025415
      9.52472      5.54096      2.64400        -0.158036     -0.220381     -0.230181
      9.52472     10.51464      2.64400        -0.158036      0.220381     -0.230181
      4.40288      2.67585      2.70359        -0.163307      0.038420     -0.030348
      4.40288     13.37975      2.70359        -0.163307     -0.038420     -0.030348
      5.32739      8.02780     10.08624        -0.109470      0.000000     -0.140323
      6.44296      0.00000      8.33023         0.326696      0.000000      0.386504
      0.62510      0.00000      9.96412        -0.132957      0.000000     -0.175865
      0.83551      2.69796      3.52175         0.064022      0.049451      0.002252
      0.83551     13.35764      3.52175         0.064022     -0.049451      0.002252
      5.54150     13.58480     10.15675         0.107019     -0.134347      0.010117
      5.54150      2.47080     10.15675         0.107019      0.134347      0.010117
      0.59524     10.47532     10.02487         0.075278      0.154424     -0.010634
      0.59524      5.58028     10.02487         0.075278     -0.154424     -0.010634
      7.58025      2.98511      3.06340        -0.127586     -0.092560      0.083804
      7.58025     13.07049      3.06340        -0.127586      0.092560      0.083804
      5.51959      0.00000      6.13867         0.025320      0.000000     -0.119113
      1.57631      8.02780      7.10439         0.027891      0.000000     -0.197805
      0.80597      8.02780      8.51125        -0.172829      0.000000      0.094964
      6.82771     10.53878      4.27285         0.315320     -0.049845      0.241776
      6.82771      5.51682      4.27285         0.315320      0.049845      0.241776
      7.81100     10.02864      5.44257        -0.005021      0.123602     -0.083391
      7.81100      6.02696      5.44257        -0.005021     -0.123602     -0.083391
      2.45681     13.87504      7.63732         0.000337     -0.071196      0.127748
      2.45681      2.18056      7.63732         0.000337      0.071196      0.127748
      1.12264     14.24207      8.33160        -0.038926     -0.008814      0.138740
      1.12264      1.81353      8.33160        -0.038926      0.008814      0.138740
      7.60364     10.17318      8.03035        -0.059625      0.013981      0.011911
      7.60364      5.88242      8.03035        -0.059625     -0.013981      0.011911
      6.12123      9.78258      8.23828        -0.099117     -0.019157      0.012894
      6.12123      6.27302      8.23828        -0.099117      0.019157      0.012894
      0.89214     10.05781      5.06276         0.072504      0.062469      0.042469
      0.89214      5.99779      5.06276         0.072504     -0.062469      0.042469
      1.20415     11.25027      6.03122         0.068978     -0.123036     -0.144038
      1.20415      4.80533      6.03122         0.068978      0.123036     -0.144038
      2.59312      8.02780      3.28502        -0.169868      0.000000      0.133009
      3.82177      8.02780      2.32832         0.012251      0.000000     -0.164443
      5.45355      8.02780     11.05172         0.007195      0.000000     -0.033303
      6.20903      8.02780      9.64729        -0.107294      0.000000      0.148569
      6.02507      0.00000      7.25271        -0.090562      0.000000      0.111774
      0.84585      0.00000     10.91062         0.002186      0.000000      0.047454
      5.67521      0.00000      8.91939        -0.145723      0.000000      0.119387
      1.46625      0.00000      9.45040        -0.161017      0.000000      0.313368
      1.56721      2.46662      4.13009         0.079152      0.056416      0.048169
      1.56721     13.58898      4.13009         0.079152     -0.056416      0.048169
      0.75050      1.92621      2.88596        -0.000690     -0.090094     -0.094768
      0.75050     14.12939      2.88596        -0.000690      0.090094     -0.094768
      4.71945     13.74106     10.67215         0.226136     -0.054297     -0.141088
      4.71945      2.31454     10.67215         0.226136      0.054297     -0.141088
      6.07968     14.43321     10.17624        -0.104004     -0.204995      0.094841
      6.07968      1.62239     10.17624        -0.104004      0.204995      0.094841
      9.26168     10.30828     10.27215         0.119054      0.017914     -0.014119
      9.26168      5.74732     10.27215         0.119054     -0.017914     -0.014119
      1.09589      9.61549     10.16263        -0.006354      0.130780      0.028851
      1.09589      6.44011     10.16263        -0.006354     -0.130780      0.028851
      7.53108      2.00557      3.12469         0.147283     -0.055497      0.066999
      7.53108     14.05003      3.12469         0.147283      0.055497      0.066999
      7.11331      3.15168      2.15880         0.011806      0.025448      0.037547
      7.11331     12.90392      2.15880         0.011806     -0.025448      0.037547
      6.06237      0.00000      5.24105        -0.198137      0.000000     -0.139842
      4.54529      0.00000      6.02656        -0.056251      0.000000     -0.066557
 -----------------------------------------------------------------------------------
    total drift:                                0.003361      0.000000     -0.036699


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -660.6729669972 eV

  energy  without entropy=     -660.5838031299  energy(sigma->0) =     -660.62838506
 
 d Force = 0.1107235E+00[ 0.779E-01, 0.144E+00]  d Energy = 0.1093576E+00 0.137E-02
 d Force = 0.1270397E+03[ 0.128E+03, 0.127E+03]  d Ewald  = 0.1270396E+03 0.812E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.109358  1 .order   -0.110724   -0.143558   -0.077889
  (g-gl).g = 0.619E+00      g.g   = 0.520E+00  gl.gl    = 0.852E+00
 g(Force)  = 0.520E+00   g(Stress)= 0.000E+00 ortho     =-0.119E-01
 gamma     =   0.72588
 trial     =   0.28072
 opt step  =   0.61368  (harmonic =   0.61368) maximal distance =0.04239708
 next E    =  -660.720524   (d E  =  -0.15691)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2273955E-01  (-0.4949238E+01)
 number of electron     559.9999928 magnetization 
 augmentation part       34.6583607 magnetization 

  free energy =  -0.651267567222E+03  energy without entropy=  -0.651189281774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1414120E+01  (-0.1679580E+01)
 number of electron     559.9999915 magnetization 
 augmentation part       34.1959938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1736
  0.1736

  free energy =  -0.652681686748E+03  energy without entropy=  -0.652678504535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.9147636E+00  (-0.7269525E+00)
 number of electron     559.9999937 magnetization 
 augmentation part       34.2307898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1934
  0.2945  0.0924

  free energy =  -0.651766923118E+03  energy without entropy=  -0.651749820276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.4122872E+00  (-0.2979359E+00)
 number of electron     559.9999925 magnetization 
 augmentation part       34.6116075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3961
  0.8760  0.2330  0.0792

  free energy =  -0.651354635956E+03  energy without entropy=  -0.651270418026E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8139907E-02  (-0.5551615E-01)
 number of electron     559.9999927 magnetization 
 augmentation part       34.4957533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4471
  1.0105  0.4683  0.2307  0.0788

  free energy =  -0.651362775863E+03  energy without entropy=  -0.651283929154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1503034E-01  (-0.2492963E-01)
 number of electron     559.9999927 magnetization 
 augmentation part       34.5691219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5588
  1.3562  0.8109  0.0788  0.2092  0.3392

  free energy =  -0.651347745526E+03  energy without entropy=  -0.651261027340E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4500087E-03  (-0.1871108E-01)
 number of electron     559.9999926 magnetization 
 augmentation part       34.4972513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  1.9845  0.9851  0.0788  0.3768  0.3208  0.1941

  free energy =  -0.651348195535E+03  energy without entropy=  -0.651260049412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.4863020E-02  (-0.7089804E-02)
 number of electron     559.9999927 magnetization 
 augmentation part       34.5760081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6752
  2.1146  0.8255  0.8255  0.0788  0.3447  0.3447  0.1926

  free energy =  -0.651343332515E+03  energy without entropy=  -0.651254821612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.5132727E-02  (-0.1023496E-01)
 number of electron     559.9999926 magnetization 
 augmentation part       34.4448868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6763
  2.4096  0.8441  0.8441  0.4956  0.0788  0.1909  0.2735  0.2735

  free energy =  -0.651348465243E+03  energy without entropy=  -0.651259634777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.4850449E-02  (-0.1128156E-01)
 number of electron     559.9999927 magnetization 
 augmentation part       34.5799145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  2.4141  0.9592  0.9592  0.5388  0.4527  0.0788  0.2793  0.1866  0.2207

  free energy =  -0.651343614794E+03  energy without entropy=  -0.651255326577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1297690E-02  (-0.7854489E-03)
 number of electron     559.9999927 magnetization 
 augmentation part       34.5350668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  2.3992  1.1812  1.1812  0.7579  0.0788  0.4379  0.4379  0.2748  0.1870  0.2232

  free energy =  -0.651342317104E+03  energy without entropy=  -0.651252071788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5920853E-04  (-0.1654626E-04)
 number of electron     559.9999927 magnetization 
 augmentation part       34.5350668 magnetization 

  free energy =  -0.651342376313E+03  energy without entropy=  -0.651252079620E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3213       2 -39.0793       3 -38.6397       4 -38.6397       5 -39.1619
       6 -37.2883       7 -37.3807       8 -37.3807       9 -42.2311      10 -42.2311
      11 -45.4422      12 -45.4422      13 -45.1332      14 -45.2505      15 -45.4511
      16 -45.4511      17-100.5890      18-100.5890      19-100.4384      20-100.4384
      21 -96.4166      22 -96.4166      23 -96.3785      24 -96.3785      25 -97.7378
      26 -97.7952      27 -97.5208      28 -97.5208      29 -96.9939      30 -95.5587
      31 -96.0178      32 -96.0178      33 -80.2443      34 -80.2443      35 -80.3635
      36 -80.3635      37 -80.3075      38 -80.3075      39 -80.3708      40 -80.3708
      41 -80.3248      42 -80.3248      43 -80.2871      44 -80.2871      45 -79.8011
      46 -79.8011      47 -79.5009      48 -79.5009      49 -80.3264      50 -78.5264
      51 -78.5264      52 -80.3770      53 -80.3770      54 -81.2500      55 -81.2500
      56 -79.1572      57 -79.1572      58 -77.4288      59 -76.3234      60 -76.3234
      61 -76.3619      62 -76.3619      63 -76.3631      64 -76.3631      65 -76.3335
      66 -76.3335      67 -76.2572      68 -76.2572      69 -76.5131      70 -76.5131
      71 -76.3253      72 -76.3253      73 -76.1363      74 -76.1363      75 -81.6828
      76 -79.5558      77 -81.6741      78 -78.3665      79 -78.3665      80 -81.7770
      81 -81.7770      82 -81.7000      83 -81.7000      84 -77.6211      85 -77.6211
      86 -79.5916      87 -42.7601      88 -44.4395      89 -40.7714      90 -40.7714
      91 -42.4915      92 -42.4915      93 -42.6068      94 -42.6068      95 -43.9537
      96 -43.9537      97 -44.5088      98 -44.5088      99 -44.3573     100 -44.3573
     101 -42.5279     102 -42.5279     103 -43.2644     104 -43.2644     105 -41.5978
     106 -41.3280     107 -45.4001     108 -45.2255     109 -41.5612     110 -45.3821
     111 -44.1621     112 -45.2876     113 -42.1599     114 -42.1599     115 -41.2408
     116 -41.2408     117 -45.4319     118 -45.4319     119 -44.7041     120 -44.7041
     121 -45.3192     122 -45.3192     123 -44.5548     124 -44.5548     125 -41.4593
     126 -41.4593     127 -39.9444     128 -39.9444     129 -41.7188     130 -43.1556
 
 
 
 E-fermi :  -2.3763     XC(G=0):  -4.1807     alpha+bet : -3.1975

 Fermi energy:        -2.3762557214

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8942      2.00000
      2     -31.8196      2.00000
      3     -31.3887      2.00000
      4     -31.3886      2.00000
      5     -30.1301      2.00000
      6     -30.1299      2.00000
      7     -30.0702      2.00000
      8     -30.0450      2.00000
      9     -29.1062      2.00000
     10     -29.1004      2.00000
     11     -29.0174      2.00000
     12     -29.0116      2.00000
     13     -26.2629      2.00000
     14     -26.2529      2.00000
     15     -26.2213      2.00000
     16     -26.2162      2.00000
     17     -26.1328      2.00000
     18     -26.1280      2.00000
     19     -25.8354      2.00000
     20     -25.8261      2.00000
     21     -25.0883      2.00000
     22     -25.0820      2.00000
     23     -24.9768      2.00000
     24     -24.9762      2.00000
     25     -24.9741      2.00000
     26     -24.9728      2.00000
     27     -24.9556      2.00000
     28     -24.9040      2.00000
     29     -24.9029      2.00000
     30     -24.8747      2.00000
     31     -24.8655      2.00000
     32     -24.8417      2.00000
     33     -24.8302      2.00000
     34     -24.7826      2.00000
     35     -24.7758      2.00000
     36     -24.6834      2.00000
     37     -24.6711      2.00000
     38     -24.6622      2.00000
     39     -24.6413      2.00000
     40     -24.4989      2.00000
     41     -23.8672      2.00000
     42     -23.8641      2.00000
     43     -23.5779      2.00000
     44     -22.9759      2.00000
     45     -22.9739      2.00000
     46     -22.9656      2.00000
     47     -22.9634      2.00000
     48     -22.2672      2.00000
     49     -22.2637      2.00000
     50     -22.2036      2.00000
     51     -20.9245      2.00000
     52     -20.9219      2.00000
     53     -20.8415      2.00000
     54     -20.8275      2.00000
     55     -20.8232      2.00000
     56     -20.8004      2.00000
     57     -20.7942      2.00000
     58     -20.7824      2.00000
     59     -20.5617      2.00000
     60     -20.5572      2.00000
     61     -20.4273      2.00000
     62     -20.4247      2.00000
     63     -17.4327      2.00000
     64     -17.2540      2.00000
     65     -17.2185      2.00000
     66     -17.1141      2.00000
     67     -16.7489      2.00000
     68     -15.9064      2.00000
     69     -15.8222      2.00000
     70     -15.6715      2.00000
     71     -15.4564      2.00000
     72     -15.3784      2.00000
     73     -15.3620      2.00000
     74     -15.2012      2.00000
     75     -15.1966      2.00000
     76     -15.0848      2.00000
     77     -14.9888      2.00000
     78     -14.9883      2.00000
     79     -14.9694      2.00000
     80     -14.9300      2.00000
     81     -14.9178      2.00000
     82     -14.9020      2.00000
     83     -14.8631      2.00000
     84     -14.8209      2.00000
     85     -14.8068      2.00000
     86     -14.6616      2.00000
     87     -14.2355      2.00000
     88     -14.2000      2.00000
     89     -14.1192      2.00000
     90     -14.0947      2.00000
     91     -13.9912      2.00000
     92     -13.9506      2.00000
     93     -13.6906      2.00000
     94     -13.6899      2.00000
     95     -13.6807      2.00000
     96     -13.6725      2.00000
     97     -13.6471      2.00000
     98     -13.6344      2.00000
     99     -13.6232      2.00000
    100     -13.5998      2.00000
    101     -13.5760      2.00000
    102     -13.5581      2.00000
    103     -13.5527      2.00000
    104     -13.5488      2.00000
    105     -13.4586      2.00000
    106     -13.4108      2.00000
    107     -12.9227      2.00000
    108     -12.8740      2.00000
    109     -12.8525      2.00000
    110     -12.7950      2.00000
    111     -12.7031      2.00000
    112     -12.6390      2.00000
    113     -12.6321      2.00000
    114     -12.4383      2.00000
    115     -12.4355      2.00000
    116     -12.3119      2.00000
    117     -12.1364      2.00000
    118     -12.0979      2.00000
    119     -11.9950      2.00000
    120     -11.8943      2.00000
    121     -11.8370      2.00000
    122     -11.6607      2.00000
    123     -11.6157      2.00000
    124     -11.4212      2.00000
    125     -11.3920      2.00000
    126     -11.2993      2.00000
    127     -11.2827      2.00000
    128     -11.2697      2.00000
    129     -11.2380      2.00000
    130     -11.0901      2.00000
    131     -11.0690      2.00000
    132     -10.9775      2.00000
    133     -10.9069      2.00000
    134     -10.8793      2.00000
    135     -10.7593      2.00000
    136     -10.7112      2.00000
    137     -10.7107      2.00000
    138     -10.6490      2.00000
    139     -10.5656      2.00000
    140     -10.5556      2.00000
    141     -10.4087      2.00000
    142     -10.3098      2.00000
    143     -10.2924      2.00000
    144     -10.2819      2.00000
    145     -10.2420      2.00000
    146     -10.0530      2.00000
    147      -9.6700      2.00000
    148      -9.6240      2.00000
    149      -9.5794      2.00000
    150      -9.5704      2.00000
    151      -9.3827      2.00000
    152      -9.3160      2.00000
    153      -9.2967      2.00000
    154      -9.1931      2.00000
    155      -9.1817      2.00000
    156      -9.0873      2.00000
    157      -9.0791      2.00000
    158      -9.0398      2.00000
    159      -8.9101      2.00000
    160      -8.8757      2.00000
    161      -8.7534      2.00000
    162      -8.7097      2.00000
    163      -8.6904      2.00000
    164      -8.6674      2.00000
    165      -8.6159      2.00000
    166      -8.5997      2.00000
    167      -8.5179      2.00000
    168      -8.4709      2.00000
    169      -8.4518      2.00000
    170      -8.4281      2.00000
    171      -8.4166      2.00000
    172      -8.4040      2.00000
    173      -8.3999      2.00000
    174      -8.3673      2.00000
    175      -8.3655      2.00000
    176      -8.2797      2.00000
    177      -8.2426      2.00000
    178      -8.2233      2.00000
    179      -8.2031      2.00000
    180      -8.1541      2.00000
    181      -8.1377      2.00000
    182      -8.0509      2.00000
    183      -8.0160      2.00000
    184      -7.9453      2.00000
    185      -7.8383      2.00000
    186      -7.8286      2.00000
    187      -7.7960      2.00000
    188      -7.7372      2.00000
    189      -7.7046      2.00000
    190      -7.6940      2.00000
    191      -7.6368      2.00000
    192      -7.6264      2.00000
    193      -7.5666      2.00000
    194      -7.4437      2.00000
    195      -7.4156      2.00000
    196      -7.3799      2.00000
    197      -7.3577      2.00000
    198      -7.2761      2.00000
    199      -7.2579      2.00000
    200      -7.2502      2.00000
    201      -7.1442      2.00000
    202      -7.1202      2.00000
    203      -6.9632      2.00000
    204      -6.7287      2.00000
    205      -6.6752      2.00000
    206      -6.6184      2.00000
    207      -6.6000      2.00000
    208      -6.5931      2.00000
    209      -6.5130      2.00000
    210      -6.5116      2.00000
    211      -6.4395      2.00000
    212      -6.4340      2.00000
    213      -6.3281      2.00000
    214      -6.3104      2.00000
    215      -6.2777      2.00000
    216      -6.1839      2.00000
    217      -6.1823      2.00000
    218      -5.7778      2.00000
    219      -5.6825      2.00000
    220      -5.6102      2.00000
    221      -5.6033      2.00000
    222      -5.5806      2.00000
    223      -5.5588      2.00000
    224      -5.5446      2.00000
    225      -5.5156      2.00000
    226      -5.4922      2.00000
    227      -5.4777      2.00000
    228      -5.4123      2.00000
    229      -5.3970      2.00000
    230      -5.2804      2.00000
    231      -5.2138      2.00000
    232      -5.1566      2.00000
    233      -5.1220      2.00000
    234      -5.0571      2.00000
    235      -4.9770      2.00000
    236      -4.9143      2.00000
    237      -4.8782      2.00000
    238      -4.8401      2.00000
    239      -4.7836      2.00000
    240      -4.7804      2.00000
    241      -4.7469      2.00000
    242      -4.7387      2.00000
    243      -4.7326      2.00000
    244      -4.6053      2.00000
    245      -4.5983      2.00000
    246      -4.5600      2.00000
    247      -4.4965      2.00000
    248      -4.4732      2.00000
    249      -4.4554      2.00000
    250      -4.4040      2.00000
    251      -4.3720      2.00000
    252      -4.3373      2.00000
    253      -4.3083      2.00000
    254      -4.2540      2.00000
    255      -4.2262      2.00000
    256      -4.2208      2.00000
    257      -4.2008      2.00000
    258      -4.1776      2.00000
    259      -4.1608      2.00000
    260      -4.0588      2.00000
    261      -3.8609      2.00000
    262      -3.8076      2.00000
    263      -3.6825      2.00000
    264      -3.6362      2.00000
    265      -3.5526      2.00000
    266      -3.4269      2.00000
    267      -3.2649      2.00000
    268      -3.1625      2.00000
    269      -2.7260      2.00000
    270      -2.6805      2.00000
    271      -2.6588      2.00000
    272      -2.6282      2.00000
    273      -2.6246      2.00000
    274      -2.6030      2.00000
    275      -2.5964      2.00000
    276      -2.5554      2.00000
    277      -2.5159      1.99992
    278      -2.5136      1.99990
    279      -2.4394      1.92577
    280      -2.3741      0.95043
    281      -2.3697      0.85349
    282      -2.3068      0.04939
    283      -1.5034      0.00000
    284      -0.8380      0.00000
    285      -0.7428      0.00000
    286      -0.6969      0.00000
    287      -0.3949      0.00000
    288      -0.3424      0.00000
    289       0.0046      0.00000
    290       0.1428      0.00000
    291       0.1814      0.00000
    292       0.4116      0.00000
    293       0.5774      0.00000
    294       0.8443      0.00000
    295       0.9633      0.00000
    296       1.0915      0.00000
    297       1.1380      0.00000
    298       1.1773      0.00000
    299       1.3687      0.00000
    300       1.5376      0.00000
    301       1.6494      0.00000
    302       1.6815      0.00000
    303       1.8224      0.00000
    304       1.8305      0.00000
    305       1.8876      0.00000
    306       1.9420      0.00000
    307       2.0200      0.00000
    308       2.0402      0.00000
    309       2.0500      0.00000
    310       2.2071      0.00000
    311       2.2619      0.00000
    312       2.3638      0.00000
    313       2.4114      0.00000
    314       2.4353      0.00000
    315       2.5371      0.00000
    316       2.5512      0.00000
    317       2.6566      0.00000
    318       2.6811      0.00000
    319       2.7497      0.00000
    320       2.7747      0.00000
    321       2.8166      0.00000
    322       2.8427      0.00000
    323       2.8979      0.00000
    324       2.9241      0.00000
    325       2.9581      0.00000
    326       2.9734      0.00000
    327       2.9967      0.00000
    328       3.0773      0.00000
    329       3.0777      0.00000
    330       3.1156      0.00000
    331       3.1512      0.00000
    332       3.2217      0.00000
    333       3.2279      0.00000
    334       3.2330      0.00000
    335       3.3244      0.00000
    336       3.3455      0.00000
    337       3.3764      0.00000
    338       3.3870      0.00000
    339       3.4742      0.00000
    340       3.5116      0.00000
    341       3.5863      0.00000
    342       3.5871      0.00000
    343       3.6087      0.00000
    344       3.6384      0.00000
    345       3.6739      0.00000
    346       3.7598      0.00000
    347       3.7649      0.00000
    348       3.8320      0.00000
    349       3.9112      0.00000
    350       3.9460      0.00000
    351       4.0137      0.00000
    352       4.0701      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8942      2.00000
      2     -31.8196      2.00000
      3     -31.3887      2.00000
      4     -31.3886      2.00000
      5     -30.1301      2.00000
      6     -30.1299      2.00000
      7     -30.0702      2.00000
      8     -30.0450      2.00000
      9     -29.1058      2.00000
     10     -29.1000      2.00000
     11     -29.0178      2.00000
     12     -29.0120      2.00000
     13     -26.2629      2.00000
     14     -26.2530      2.00000
     15     -26.2213      2.00000
     16     -26.2162      2.00000
     17     -26.1331      2.00000
     18     -26.1284      2.00000
     19     -25.8351      2.00000
     20     -25.8258      2.00000
     21     -25.0905      2.00000
     22     -25.0838      2.00000
     23     -24.9767      2.00000
     24     -24.9760      2.00000
     25     -24.9740      2.00000
     26     -24.9724      2.00000
     27     -24.9532      2.00000
     28     -24.9041      2.00000
     29     -24.9030      2.00000
     30     -24.8595      2.00000
     31     -24.8582      2.00000
     32     -24.8428      2.00000
     33     -24.8412      2.00000
     34     -24.7824      2.00000
     35     -24.7787      2.00000
     36     -24.6874      2.00000
     37     -24.6709      2.00000
     38     -24.6628      2.00000
     39     -24.6438      2.00000
     40     -24.4987      2.00000
     41     -23.8670      2.00000
     42     -23.8640      2.00000
     43     -23.5779      2.00000
     44     -22.9761      2.00000
     45     -22.9741      2.00000
     46     -22.9655      2.00000
     47     -22.9633      2.00000
     48     -22.2668      2.00000
     49     -22.2633      2.00000
     50     -22.2036      2.00000
     51     -20.9233      2.00000
     52     -20.9206      2.00000
     53     -20.8439      2.00000
     54     -20.8320      2.00000
     55     -20.8225      2.00000
     56     -20.7972      2.00000
     57     -20.7943      2.00000
     58     -20.7831      2.00000
     59     -20.5615      2.00000
     60     -20.5571      2.00000
     61     -20.4270      2.00000
     62     -20.4245      2.00000
     63     -17.4363      2.00000
     64     -17.2496      2.00000
     65     -17.2161      2.00000
     66     -17.1141      2.00000
     67     -16.7530      2.00000
     68     -15.9064      2.00000
     69     -15.8220      2.00000
     70     -15.6706      2.00000
     71     -15.4563      2.00000
     72     -15.3796      2.00000
     73     -15.3598      2.00000
     74     -15.1994      2.00000
     75     -15.1952      2.00000
     76     -15.0670      2.00000
     77     -14.9947      2.00000
     78     -14.9920      2.00000
     79     -14.9640      2.00000
     80     -14.9340      2.00000
     81     -14.9115      2.00000
     82     -14.8947      2.00000
     83     -14.8704      2.00000
     84     -14.8277      2.00000
     85     -14.7789      2.00000
     86     -14.7030      2.00000
     87     -14.2289      2.00000
     88     -14.2112      2.00000
     89     -14.1210      2.00000
     90     -14.0967      2.00000
     91     -13.9973      2.00000
     92     -13.9666      2.00000
     93     -13.6910      2.00000
     94     -13.6877      2.00000
     95     -13.6842      2.00000
     96     -13.6707      2.00000
     97     -13.6509      2.00000
     98     -13.6362      2.00000
     99     -13.6259      2.00000
    100     -13.5997      2.00000
    101     -13.5708      2.00000
    102     -13.5552      2.00000
    103     -13.5537      2.00000
    104     -13.5503      2.00000
    105     -13.4451      2.00000
    106     -13.4123      2.00000
    107     -12.9098      2.00000
    108     -12.8462      2.00000
    109     -12.8149      2.00000
    110     -12.8094      2.00000
    111     -12.6864      2.00000
    112     -12.6581      2.00000
    113     -12.6101      2.00000
    114     -12.4758      2.00000
    115     -12.4510      2.00000
    116     -12.2932      2.00000
    117     -12.1702      2.00000
    118     -12.0972      2.00000
    119     -11.9914      2.00000
    120     -11.9033      2.00000
    121     -11.8409      2.00000
    122     -11.6660      2.00000
    123     -11.6158      2.00000
    124     -11.4129      2.00000
    125     -11.3905      2.00000
    126     -11.3058      2.00000
    127     -11.2915      2.00000
    128     -11.2644      2.00000
    129     -11.2314      2.00000
    130     -11.0866      2.00000
    131     -11.0711      2.00000
    132     -10.9786      2.00000
    133     -10.9045      2.00000
    134     -10.8726      2.00000
    135     -10.7484      2.00000
    136     -10.7116      2.00000
    137     -10.7108      2.00000
    138     -10.6247      2.00000
    139     -10.5494      2.00000
    140     -10.5340      2.00000
    141     -10.4083      2.00000
    142     -10.3521      2.00000
    143     -10.3025      2.00000
    144     -10.2933      2.00000
    145     -10.2788      2.00000
    146     -10.0530      2.00000
    147      -9.6644      2.00000
    148      -9.6209      2.00000
    149      -9.4866      2.00000
    150      -9.4439      2.00000
    151      -9.4298      2.00000
    152      -9.3950      2.00000
    153      -9.3825      2.00000
    154      -9.2996      2.00000
    155      -9.1417      2.00000
    156      -9.0882      2.00000
    157      -9.0409      2.00000
    158      -8.9908      2.00000
    159      -8.9028      2.00000
    160      -8.8407      2.00000
    161      -8.7709      2.00000
    162      -8.7200      2.00000
    163      -8.6573      2.00000
    164      -8.6518      2.00000
    165      -8.6183      2.00000
    166      -8.5988      2.00000
    167      -8.5457      2.00000
    168      -8.5291      2.00000
    169      -8.5022      2.00000
    170      -8.4905      2.00000
    171      -8.4443      2.00000
    172      -8.3958      2.00000
    173      -8.3674      2.00000
    174      -8.3437      2.00000
    175      -8.3246      2.00000
    176      -8.2824      2.00000
    177      -8.2742      2.00000
    178      -8.2064      2.00000
    179      -8.1880      2.00000
    180      -8.1484      2.00000
    181      -8.1377      2.00000
    182      -7.9992      2.00000
    183      -7.9958      2.00000
    184      -7.9483      2.00000
    185      -7.8548      2.00000
    186      -7.8355      2.00000
    187      -7.7865      2.00000
    188      -7.7523      2.00000
    189      -7.7033      2.00000
    190      -7.6472      2.00000
    191      -7.6444      2.00000
    192      -7.6278      2.00000
    193      -7.5046      2.00000
    194      -7.5031      2.00000
    195      -7.4236      2.00000
    196      -7.4165      2.00000
    197      -7.3414      2.00000
    198      -7.2619      2.00000
    199      -7.2542      2.00000
    200      -7.2449      2.00000
    201      -7.1405      2.00000
    202      -7.0812      2.00000
    203      -7.0227      2.00000
    204      -6.7177      2.00000
    205      -6.7045      2.00000
    206      -6.6265      2.00000
    207      -6.6009      2.00000
    208      -6.5813      2.00000
    209      -6.5369      2.00000
    210      -6.5030      2.00000
    211      -6.4516      2.00000
    212      -6.4353      2.00000
    213      -6.3140      2.00000
    214      -6.3103      2.00000
    215      -6.2687      2.00000
    216      -6.1678      2.00000
    217      -6.1305      2.00000
    218      -5.7989      2.00000
    219      -5.7128      2.00000
    220      -5.6221      2.00000
    221      -5.6081      2.00000
    222      -5.5743      2.00000
    223      -5.5684      2.00000
    224      -5.5247      2.00000
    225      -5.4983      2.00000
    226      -5.4809      2.00000
    227      -5.4713      2.00000
    228      -5.4150      2.00000
    229      -5.3866      2.00000
    230      -5.2485      2.00000
    231      -5.2274      2.00000
    232      -5.1963      2.00000
    233      -5.1350      2.00000
    234      -5.0813      2.00000
    235      -4.9453      2.00000
    236      -4.8753      2.00000
    237      -4.8589      2.00000
    238      -4.8426      2.00000
    239      -4.7920      2.00000
    240      -4.7720      2.00000
    241      -4.7619      2.00000
    242      -4.7347      2.00000
    243      -4.7021      2.00000
    244      -4.6107      2.00000
    245      -4.5985      2.00000
    246      -4.5700      2.00000
    247      -4.5201      2.00000
    248      -4.4753      2.00000
    249      -4.4703      2.00000
    250      -4.3993      2.00000
    251      -4.3614      2.00000
    252      -4.3439      2.00000
    253      -4.3261      2.00000
    254      -4.2664      2.00000
    255      -4.2555      2.00000
    256      -4.2259      2.00000
    257      -4.2203      2.00000
    258      -4.1877      2.00000
    259      -4.1517      2.00000
    260      -4.0643      2.00000
    261      -3.8718      2.00000
    262      -3.8026      2.00000
    263      -3.6929      2.00000
    264      -3.6401      2.00000
    265      -3.5485      2.00000
    266      -3.4258      2.00000
    267      -3.2618      2.00000
    268      -3.1924      2.00000
    269      -2.7253      2.00000
    270      -2.6771      2.00000
    271      -2.6333      2.00000
    272      -2.6272      2.00000
    273      -2.5922      2.00000
    274      -2.5865      2.00000
    275      -2.5173      1.99993
    276      -2.4978      1.99942
    277      -2.4706      1.99239
    278      -2.4458      1.95097
    279      -2.3882      1.26379
    280      -2.3856      1.20751
    281      -2.3725      0.91523
    282      -2.3714      0.89187
    283      -1.4850      0.00000
    284      -1.4521      0.00000
    285      -1.1475      0.00000
    286      -1.0732      0.00000
    287       0.0468      0.00000
    288       0.0828      0.00000
    289       0.3453      0.00000
    290       0.4280      0.00000
    291       0.4422      0.00000
    292       0.5462      0.00000
    293       0.6249      0.00000
    294       0.7052      0.00000
    295       1.0336      0.00000
    296       1.1245      0.00000
    297       1.1619      0.00000
    298       1.2638      0.00000
    299       1.3070      0.00000
    300       1.3638      0.00000
    301       1.5494      0.00000
    302       1.6419      0.00000
    303       1.7477      0.00000
    304       1.7900      0.00000
    305       1.8579      0.00000
    306       2.0543      0.00000
    307       2.1240      0.00000
    308       2.1388      0.00000
    309       2.1638      0.00000
    310       2.1876      0.00000
    311       2.2610      0.00000
    312       2.2990      0.00000
    313       2.3289      0.00000
    314       2.4158      0.00000
    315       2.4691      0.00000
    316       2.5098      0.00000
    317       2.5623      0.00000
    318       2.6395      0.00000
    319       2.6446      0.00000
    320       2.7117      0.00000
    321       2.8005      0.00000
    322       2.8132      0.00000
    323       2.8453      0.00000
    324       2.8568      0.00000
    325       2.8742      0.00000
    326       2.9699      0.00000
    327       2.9816      0.00000
    328       3.1356      0.00000
    329       3.1899      0.00000
    330       3.1983      0.00000
    331       3.2197      0.00000
    332       3.2262      0.00000
    333       3.2545      0.00000
    334       3.2773      0.00000
    335       3.2994      0.00000
    336       3.3373      0.00000
    337       3.4087      0.00000
    338       3.4527      0.00000
    339       3.4684      0.00000
    340       3.4873      0.00000
    341       3.5090      0.00000
    342       3.5340      0.00000
    343       3.5581      0.00000
    344       3.6131      0.00000
    345       3.6589      0.00000
    346       3.7063      0.00000
    347       3.7383      0.00000
    348       3.7612      0.00000
    349       3.8339      0.00000
    350       3.8990      0.00000
    351       3.9055      0.00000
    352       4.0386      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.672  -0.278  -0.000  -0.007  -0.000  -0.000  -0.006  -0.000
 -0.278  -1.876  -0.000  -0.011   0.001  -0.000  -0.011   0.001
 -0.000  -0.000 -17.268   0.000  -0.000 -17.003   0.000  -0.000
 -0.007  -0.011   0.000 -17.278  -0.004   0.000 -17.013  -0.004
 -0.000   0.001  -0.000  -0.004 -17.279  -0.000  -0.004 -17.014
 -0.000  -0.000 -17.003   0.000  -0.000 -16.735   0.000  -0.000
 -0.006  -0.011   0.000 -17.013  -0.004   0.000 -16.745  -0.004
 -0.000   0.001  -0.000  -0.004 -17.014  -0.000  -0.004 -16.746
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.009  -0.000  -0.000  -0.008  -0.000  -0.000
 -0.002  -0.000   0.000  -0.011  -0.000   0.000  -0.011  -0.000
 -0.003  -0.001  -0.000   0.000  -0.009  -0.000   0.000  -0.009
 -0.004  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.165   0.022   0.000   0.168  -0.022   0.000   0.000   0.001   0.003   0.003
 -0.003   0.277   0.000   0.416  -0.090   0.000  -0.318   0.075   0.000   0.000   0.001  -0.018  -0.016
  0.000   0.000   4.279   0.000   0.000  -2.211   0.000   0.000  -0.057   0.094   0.000   0.000   0.000
 -0.165   0.416   0.000   3.481  -0.578   0.000  -1.539   0.519   0.000   0.000   0.111  -0.059  -0.031
  0.022  -0.090   0.000  -0.578   3.048   0.000   0.519  -1.123   0.000   0.000  -0.022   0.024   0.042
  0.000   0.000  -2.211   0.000   0.000   2.159   0.000   0.000   0.049  -0.070   0.000   0.000   0.000
  0.168  -0.318   0.000  -1.539   0.519   0.000   1.606  -0.462   0.000   0.000  -0.081   0.051   0.028
 -0.022   0.075   0.000   0.519  -1.123   0.000  -0.462   1.208   0.000   0.000   0.020  -0.007  -0.038
  0.000   0.000  -0.057   0.000   0.000   0.049   0.000   0.000   0.010  -0.003   0.000   0.000   0.000
  0.000   0.000   0.094   0.000   0.000  -0.070   0.000   0.000  -0.003   0.014   0.000   0.000   0.000
  0.001   0.001   0.000   0.111  -0.022   0.000  -0.081   0.020   0.000   0.000   0.008  -0.003   0.000
  0.003  -0.018   0.000  -0.059   0.024   0.000   0.051  -0.007   0.000   0.000  -0.003   0.005  -0.000
  0.003  -0.016   0.000  -0.031   0.042   0.000   0.028  -0.038   0.000   0.000   0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193431
  Edisp (eV):   -9.37092

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  110695.65943110338.45239************     0.00000    -0.00000   309.91071
  Hartree119770.40036119738.83000************    -0.00000    -0.00000   268.65588
  E(xc)   -2503.24524 -2505.12705 -2501.63530    -0.00000    -0.00000     0.90709
  Local  ************************223515.16189     0.00000    -0.00000  -573.74618
  n-local  -661.64084  -667.10628  -679.66754    -0.00000     0.00000    -2.92988
  augment   149.44053   159.59216   159.40423     0.00000    -0.00000    -0.24497
  Kinetic 10156.66081 10296.43571 10253.04426     0.00000     0.00000    -3.97160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.15433   -10.73747    -8.23719    -0.00000     0.00000     0.01297
  -------------------------------------------------------------------------------------
  Total      15.55592     7.99458     7.01098     0.00000     0.00000    -1.40597
  in kB       6.76438     3.47638     3.04867     0.00000     0.00000    -0.61138
  external pressure =        4.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.123E+03 -.456E-11 0.658E+03   -.122E+03 0.248E-13 -.662E+03   -.586E+00 0.000E+00 0.417E+01   -.252E-02 0.130E-11 0.408E-01
   -.721E+02 -.102E-11 0.931E+02   0.732E+02 0.402E-13 -.961E+02   -.931E+00 0.000E+00 0.288E+01   -.667E-02 0.304E-12 0.802E-01
   0.566E+02 -.476E+02 0.304E+02   -.573E+02 0.476E+02 -.347E+02   0.645E+00 -.144E-01 0.432E+01   0.669E-02 -.757E-02 0.106E+00
   0.566E+02 0.476E+02 0.304E+02   -.573E+02 -.476E+02 -.347E+02   0.645E+00 0.144E-01 0.432E+01   0.669E-02 0.757E-02 0.106E+00
   -.733E+02 0.538E-12 0.872E+02   0.736E+02 -.631E-13 -.907E+02   -.212E+00 0.000E+00 0.333E+01   -.764E-02 -.413E-12 0.926E-01
   0.962E+02 -.106E-11 0.656E+03   -.961E+02 -.400E-13 -.660E+03   -.102E+00 0.000E+00 0.437E+01   -.292E-01 -.433E-12 0.107E+00
   -.532E+02 -.815E+02 0.691E+03   0.533E+02 0.811E+02 -.695E+03   -.127E+00 0.455E+00 0.418E+01   -.213E-01 0.386E-01 0.661E-01
   -.532E+02 0.815E+02 0.691E+03   0.533E+02 -.811E+02 -.695E+03   -.127E+00 -.455E+00 0.418E+01   -.213E-01 -.386E-01 0.661E-01
   0.408E-01 -.124E+01 0.792E+02   0.176E+00 0.611E+00 -.814E+02   -.983E-01 0.304E+00 0.188E+01   0.147E-02 -.171E-02 0.175E-01
   0.408E-01 0.124E+01 0.792E+02   0.176E+00 -.611E+00 -.814E+02   -.983E-01 -.304E+00 0.188E+01   0.147E-02 0.171E-02 0.175E-01
   -.549E+01 -.142E+01 -.274E+03   0.533E+01 0.137E+01 0.272E+03   0.141E+00 -.599E-03 0.244E+01   0.699E-03 -.269E-02 0.954E-02
   -.549E+01 0.142E+01 -.274E+03   0.533E+01 -.137E+01 0.272E+03   0.141E+00 0.599E-03 0.244E+01   0.699E-03 0.269E-02 0.954E-02
   0.112E+02 0.162E-12 -.303E+03   -.122E+02 0.536E-14 0.301E+03   0.104E+01 0.000E+00 0.219E+01   -.782E-02 0.123E-13 0.135E-01
   0.209E+02 -.210E-12 -.300E+03   -.210E+02 0.654E-14 0.298E+03   0.196E+00 0.000E+00 0.208E+01   -.646E-02 0.111E-12 0.117E-01
   -.164E+00 0.313E+01 -.277E+03   -.373E+00 -.259E+01 0.274E+03   0.571E+00 -.362E+00 0.300E+01   0.165E-03 0.516E-02 0.103E-01
   -.164E+00 -.313E+01 -.277E+03   -.373E+00 0.259E+01 0.274E+03   0.571E+00 0.362E+00 0.300E+01   0.165E-03 -.516E-02 0.103E-01
   -.921E+01 0.812E+01 -.451E+03   0.863E+01 -.838E+01 0.445E+03   0.662E+00 0.251E+00 0.634E+01   -.803E-02 0.111E-01 0.554E-01
   -.921E+01 -.812E+01 -.451E+03   0.863E+01 0.838E+01 0.445E+03   0.662E+00 -.251E+00 0.634E+01   -.803E-02 -.111E-01 0.554E-01
   -.456E+01 -.793E+01 -.437E+03   0.486E+01 0.886E+01 0.430E+03   -.325E+00 -.807E+00 0.671E+01   -.761E-02 -.910E-02 0.545E-01
   -.456E+01 0.793E+01 -.437E+03   0.486E+01 -.886E+01 0.430E+03   -.325E+00 0.807E+00 0.671E+01   -.761E-02 0.910E-02 0.545E-01
   0.149E+02 0.898E+01 0.798E+03   -.150E+02 -.998E+01 -.802E+03   -.244E-01 0.154E+01 0.540E+01   0.117E-01 0.108E-01 0.741E-02
   0.149E+02 -.898E+01 0.798E+03   -.150E+02 0.998E+01 -.802E+03   -.244E-01 -.154E+01 0.540E+01   0.117E-01 -.108E-01 0.741E-02
   -.274E+01 0.973E+01 0.779E+03   0.150E+01 -.990E+01 -.782E+03   0.128E+01 0.257E-01 0.292E+01   -.320E-02 0.266E-01 0.477E-01
   -.274E+01 -.973E+01 0.779E+03   0.150E+01 0.990E+01 -.782E+03   0.128E+01 -.257E-01 0.292E+01   -.320E-02 -.266E-01 0.477E-01
   0.802E+02 -.261E-12 0.471E+01   -.804E+02 -.221E-14 -.548E+01   0.247E+00 0.000E+00 0.593E+00   0.363E-02 0.525E-12 0.662E-01
   -.844E+02 -.248E-11 -.405E+03   0.846E+02 0.357E-13 0.405E+03   -.960E-01 0.000E+00 0.666E+00   0.554E-02 0.435E-12 0.586E-01
   -.286E+02 -.838E+02 -.176E+03   0.291E+02 0.841E+02 0.175E+03   -.479E+00 -.308E+00 0.102E+01   -.513E-03 -.209E-02 0.747E-01
   -.286E+02 0.838E+02 -.176E+03   0.291E+02 -.841E+02 0.175E+03   -.479E+00 0.308E+00 0.102E+01   -.513E-03 0.209E-02 0.747E-01
   -.322E+02 0.144E-11 0.437E+03   0.324E+02 0.249E-13 -.438E+03   -.210E+00 0.000E+00 0.182E+01   0.169E-01 -.868E-13 0.812E-01
   0.548E+02 -.221E-12 0.835E+03   -.551E+02 0.533E-14 -.836E+03   0.308E+00 0.000E+00 0.174E+01   -.148E-01 -.616E-12 0.312E-01
   0.106E+02 -.905E+02 0.602E+03   -.109E+02 0.905E+02 -.604E+03   0.426E+00 -.453E-01 0.192E+01   -.142E-03 0.191E-01 0.476E-01
   0.106E+02 0.905E+02 0.602E+03   -.109E+02 -.905E+02 -.604E+03   0.426E+00 0.453E-01 0.192E+01   -.142E-03 -.191E-01 0.476E-01
   -.690E+02 -.229E+03 -.678E+03   0.761E+02 0.266E+03 0.691E+03   -.684E+01 -.369E+02 -.126E+02   -.721E-02 -.195E-02 0.424E-01
   -.690E+02 0.229E+03 -.678E+03   0.761E+02 -.266E+03 0.691E+03   -.684E+01 0.369E+02 -.126E+02   -.721E-02 0.195E-02 0.424E-01
   -.815E+02 0.227E+03 -.672E+03   0.900E+02 -.262E+03 0.685E+03   -.833E+01 0.357E+02 -.123E+02   -.567E-02 0.495E-02 0.429E-01
   -.815E+02 -.227E+03 -.672E+03   0.900E+02 0.262E+03 0.685E+03   -.833E+01 -.357E+02 -.123E+02   -.567E-02 -.495E-02 0.429E-01
   0.243E+03 -.830E+01 -.580E+03   -.283E+03 0.171E+02 0.585E+03   0.400E+02 -.883E+01 -.491E+01   -.161E-03 0.234E-01 0.498E-01
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 -----------------------------------------------------------------------------------------------
   -.128E+02 0.134E-11 -.285E+03   -.121E-11 0.561E-12 -.179E-11   0.128E+02 0.000E+00 0.281E+03   -.296E-01 0.904E-12 0.377E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.25573      8.02780      2.53671        -0.187981      0.000000      0.041692
      4.76255      8.02780      5.07622         0.105552      0.000000      0.055052
      5.54212     12.94803      4.82165         0.021574     -0.035930      0.066544
      5.54212      3.10757      4.82165         0.021574      0.035930      0.066544
      0.10813      0.00000      5.03050         0.112641      0.000000      0.012537
      3.70496      0.00000      2.61589        -0.039846      0.000000      0.029903
      2.79849      5.05226      2.67173        -0.050045      0.068944      0.053222
      2.79849     11.00334      2.67173        -0.050045     -0.068944      0.053222
      8.99935     11.96914      3.90167         0.102247     -0.321431     -0.363379
      8.99935      4.08646      3.90167         0.102247      0.321431     -0.363379
      1.21049     11.87218      8.64713        -0.017988     -0.108275      0.103100
      1.21049      4.18342      8.64713        -0.017988      0.108275      0.103100
      8.30757      0.00000      8.94615         0.017032      0.000000     -0.077758
      3.52486      8.02780      8.89895        -0.026335      0.000000      0.056153
      6.00735     12.22725      8.69072         0.048137      0.192209      0.185381
      6.00735      3.82835      8.69072         0.048137     -0.192209      0.185381
      8.45959     13.37799      7.18506         0.074302      0.001851      0.352241
      8.45959      2.67761      7.18506         0.074302     -0.001851      0.352241
      3.74495     10.71602      7.19082        -0.044301      0.091104     -0.310603
      3.74495      5.33958      7.19082        -0.044301     -0.091104     -0.310603
      9.49165      5.34857      1.07240        -0.132638      0.536758      0.593082
      9.49165     10.70703      1.07240        -0.132638     -0.536758      0.593082
      4.68252      2.75931      1.21039         0.049553     -0.103193      0.288957
      4.68252     13.29629      1.21039         0.049553      0.103193      0.288957
      1.52906      8.02780      5.25423        -0.010606      0.000000     -0.117713
      7.62059      8.02780      6.86024         0.100277      0.000000      0.144375
      2.80016     14.23680      5.88054        -0.047474     -0.011068      0.023463
      2.80016      1.81880      5.88054        -0.047474      0.011068      0.023463
      6.88835      0.00000      3.68847        -0.018550      0.000000      0.140592
      0.71573      0.00000      2.18436        -0.064382      0.000000      0.023038
      5.69136      6.12689      2.99289         0.113570     -0.079617      0.162240
      5.69136      9.92871      2.99289         0.113570      0.079617      0.162240
      4.34263     11.92752      7.82784         0.214597      0.153823      0.228204
      4.34263      4.12808      7.82784         0.214597     -0.153823      0.228204
      9.07985     12.15245      7.80269         0.125949      0.022425      0.084320
      9.07985      3.90315      7.80269         0.125949     -0.022425      0.084320
      7.03245     13.38141      7.58450        -0.231815     -0.041646     -0.092032
      7.03245      2.67419      7.58450        -0.231815      0.041646     -0.092032
      9.10520     14.58429      7.83902        -0.041844      0.027293      0.037392
      9.10520      1.47131      7.83902        -0.041844     -0.027293      0.037392
      4.37412      9.50447      7.84229         0.048800     -0.192173      0.090682
      4.37412      6.55113      7.84229         0.048800      0.192173      0.090682
      2.31234     10.72029      7.58901        -0.558719      0.044701      0.108939
      2.31234      5.33531      7.58901        -0.558719     -0.044701      0.108939
      8.61109     13.44487      5.76218         0.187472      0.042977     -0.497843
      8.61109      2.61073      5.76218         0.187472     -0.042977     -0.497843
      3.91067     10.69764      5.76461         0.147921     -0.021225     -0.118173
      3.91067      5.35796      5.76461         0.147921      0.021225     -0.118173
      1.68702      8.02780      8.12244         0.365411      0.000000      0.255029
      7.53770     10.86389      5.00393        -0.427414     -0.283707     -0.273096
      7.53770      5.19171      5.00393        -0.427414      0.283707     -0.273096
      1.96047     13.74493      8.56878        -0.143733     -0.169925      0.013774
      1.96047      2.31067      8.56878        -0.143733      0.169925      0.013774
      6.83144     10.38224      8.61593        -0.006620      0.135518      0.027275
      6.83144      5.67336      8.61593        -0.006620     -0.135518      0.027275
      0.76452     11.03084      5.18705        -0.029013      0.078385     -0.069715
      0.76452      5.02476      5.18705        -0.029013     -0.078385     -0.069715
      2.84296      8.02780      2.34521        -0.070044      0.000000      0.112672
      3.97293      3.90748      0.63104        -0.080767      0.212082     -0.180999
      3.97293     12.14812      0.63104        -0.080767     -0.212082     -0.180999
      8.68891      4.15339      0.79203         0.149777      0.113742     -0.206912
      8.68891     11.90221      0.79203         0.149777     -0.113742     -0.206912
      1.28581      5.20671      0.63649        -0.034999     -0.135782     -0.344706
      1.28581     10.84889      0.63649        -0.034999      0.135782     -0.344706
      8.90666      6.58602      0.50856        -0.021548     -0.536270     -0.113461
      8.90666      9.46958      0.50856        -0.021548      0.536270     -0.113461
      4.24932      1.50597      0.56982        -0.002126     -0.038021     -0.217455
      4.24932     14.54963      0.56982        -0.002126      0.038021     -0.217455
      6.14744      2.93272      0.99462         0.082583      0.028556     -0.097973
      6.14744     13.12288      0.99462         0.082583     -0.028556     -0.097973
      9.52467      5.54847      2.63420        -0.119040     -0.284149     -0.182060
      9.52467     10.50713      2.63420        -0.119040      0.284149     -0.182060
      4.39049      2.67515      2.70121        -0.100291      0.053149     -0.284942
      4.39049     13.38045      2.70121        -0.100291     -0.053149     -0.284942
      5.31813      8.02780     10.08495        -0.137804      0.000000      0.071154
      6.44045      0.00000      8.33630         0.526500      0.000000      0.188130
      0.61695      0.00000      9.96556        -0.227974      0.000000      0.288336
      0.83901      2.69890      3.52053         0.097981      0.026121      0.049065
      0.83901     13.35670      3.52053         0.097981     -0.026121      0.049065
      5.55826     13.57215     10.17709         0.231989     -0.158749     -0.108176
      5.55826      2.48345     10.17709         0.231989      0.158749     -0.108176
      0.60732     10.48730     10.04511         0.091191      0.117734     -0.051478
      0.60732      5.56830     10.04511         0.091191     -0.117734     -0.051478
      7.58214      2.98422      3.05980        -0.117534     -0.085092      0.112693
      7.58214     13.07138      3.05980        -0.117534      0.085092      0.112693
      5.51397      0.00000      6.14502         0.216050      0.000000     -0.198099
      1.57783      8.02780      7.10478        -0.056846      0.000000     -0.339459
      0.80339      8.02780      8.51154        -0.360437      0.000000      0.140152
      6.82599     10.53725      4.27621         0.436312      0.039894      0.348075
      6.82599      5.51835      4.27621         0.436312     -0.039894      0.348075
      7.81843     10.03133      5.44541        -0.016023      0.222663     -0.117938
      7.81843      6.02427      5.44541        -0.016023     -0.222663     -0.117938
      2.45399     13.87225      7.64761         0.032382     -0.057981      0.065844
      2.45399      2.18335      7.64761         0.032382      0.057981      0.065844
      1.12105     14.23685      8.34552         0.007981     -0.023536      0.137475
      1.12105      1.81875      8.34552         0.007981      0.023536      0.137475
      7.60296     10.17143      8.03344        -0.151200      0.046650      0.077989
      7.60296      5.88417      8.03344        -0.151200     -0.046650      0.077989
      6.11883      9.78794      8.24658        -0.017178      0.065322      0.065813
      6.11883      6.26766      8.24658        -0.017178     -0.065322      0.065813
      0.89279     10.05891      5.05948         0.074285     -0.007168      0.014722
      0.89279      5.99669      5.05948         0.074285      0.007168      0.014722
      1.20569     11.25041      6.02369         0.078290     -0.107130     -0.155115
      1.20569      4.80519      6.02369         0.078290      0.107130     -0.155115
      2.59605      8.02780      3.28994        -0.133642      0.000000      0.013566
      3.81732      8.02780      2.32304         0.233067      0.000000     -0.153465
      5.44837      8.02780     11.05280        -0.041516      0.000000     -0.163457
      6.19900      8.02780      9.64971        -0.008321      0.000000      0.071143
      6.02041      0.00000      7.25148        -0.126855      0.000000      0.101311
      0.83841      0.00000     10.91853        -0.101927      0.000000     -0.232934
      5.67590      0.00000      8.92035        -0.365269      0.000000      0.308279
      1.45859      0.00000      9.46369         0.049875      0.000000      0.135643
      1.57016      2.47007      4.13348         0.024221      0.060531     -0.023630
      1.57016     13.58553      4.13348         0.024221     -0.060531     -0.023630
      0.75029      1.92515      2.88700         0.026658     -0.087012     -0.080577
      0.75029     14.13045      2.88700         0.026658      0.087012     -0.080577
      4.72692     13.73344     10.66765         0.042266     -0.045106     -0.039311
      4.72692      2.32216     10.66765         0.042266      0.045106     -0.039311
      6.07763     14.43136     10.18345        -0.045676     -0.167729      0.088444
      6.07763      1.62424     10.18345        -0.045676      0.167729      0.088444
      9.26971     10.31385     10.27021         0.077461      0.028310     -0.004654
      9.26971      5.74175     10.27021         0.077461     -0.028310     -0.004654
      1.09699      9.61659     10.16339         0.018407      0.145196      0.031418
      1.09699      6.43901     10.16339         0.018407     -0.145196      0.031418
      7.53849      2.00508      3.12389         0.136122     -0.055108      0.055355
      7.53849     14.05052      3.12389         0.136122      0.055108      0.055355
      7.10722      3.14897      2.15536         0.019319      0.004430      0.081953
      7.10722     12.90663      2.15536         0.019319     -0.004430      0.081953
      6.06499      0.00000      5.24458        -0.256922      0.000000     -0.071314
      4.54183      0.00000      6.02912        -0.137868      0.000000     -0.061431
 -----------------------------------------------------------------------------------
    total drift:                                0.017606      0.000000      0.042111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -660.7132937607 eV

  energy  without entropy=     -660.6229970675  energy(sigma->0) =     -660.66814541
 
 d Force = 0.4271341E-01[-0.696E-02, 0.924E-01]  d Energy = 0.4032676E-01 0.239E-02
 d Force = 0.1519757E+03[ 0.153E+03, 0.151E+03]  d Ewald  = 0.1519758E+03-0.119E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5099208E-01  (-0.4877740E+01)
 number of electron     559.9999932 magnetization 
 augmentation part       34.5889961 magnetization 

  free energy =  -0.651393309182E+03  energy without entropy=  -0.651307601729E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4473929E+00  (-0.5104443E+00)
 number of electron     559.9999930 magnetization 
 augmentation part       34.2151485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2028
  0.2028

  free energy =  -0.651840702063E+03  energy without entropy=  -0.651792458128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.2519648E+00  (-0.2997476E+00)
 number of electron     559.9999936 magnetization 
 augmentation part       34.5050649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2240
  0.3594  0.0887

  free energy =  -0.651588737291E+03  energy without entropy=  -0.651525031511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2060075E-01  (-0.2363459E+00)
 number of electron     559.9999931 magnetization 
 augmentation part       34.8065560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3540
  0.8579  0.1021  0.1021

  free energy =  -0.651568136539E+03  energy without entropy=  -0.651516547997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.6766479E-01  (-0.1224240E+00)
 number of electron     559.9999933 magnetization 
 augmentation part       34.4131804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4367
  0.7764  0.7764  0.0971  0.0971

  free energy =  -0.651500471751E+03  energy without entropy=  -0.651421126960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1605981E-01  (-0.1635166E-01)
 number of electron     559.9999932 magnetization 
 augmentation part       34.5158518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  1.5855  1.0834  0.2921  0.0966  0.0966

  free energy =  -0.651484411944E+03  energy without entropy=  -0.651395175098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1645717E-01  (-0.2059726E-01)
 number of electron     559.9999932 magnetization 
 augmentation part       34.6767150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6626
  2.0569  0.9634  0.5279  0.0968  0.0968  0.2339

  free energy =  -0.651500869117E+03  energy without entropy=  -0.651426941371E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2063260E-01  (-0.4797867E-02)
 number of electron     559.9999932 magnetization 
 augmentation part       34.5340561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7389
  2.3071  0.8705  0.8705  0.6892  0.0968  0.0968  0.2413

  free energy =  -0.651480236522E+03  energy without entropy=  -0.651390768790E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.5955881E-03  (-0.9549723E-03)
 number of electron     559.9999932 magnetization 
 augmentation part       34.5340561 magnetization 

  free energy =  -0.651480832110E+03  energy without entropy=  -0.651391070657E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3328       2 -39.0997       3 -38.6399       4 -38.6399       5 -39.1660
       6 -37.2804       7 -37.3880       8 -37.3880       9 -42.2526      10 -42.2526
      11 -45.4459      12 -45.4459      13 -45.1291      14 -45.2370      15 -45.4500
      16 -45.4500      17-100.6099      18-100.6099      19-100.4708      20-100.4708
      21 -96.4297      22 -96.4297      23 -96.3700      24 -96.3700      25 -97.7704
      26 -97.8152      27 -97.5237      28 -97.5237      29 -96.9919      30 -95.5603
      31 -96.0190      32 -96.0190      33 -80.2734      34 -80.2734      35 -80.4230
      36 -80.4230      37 -80.3410      38 -80.3410      39 -80.4088      40 -80.4088
      41 -80.3265      42 -80.3265      43 -80.3295      44 -80.3295      45 -79.7503
      46 -79.7503      47 -79.5347      48 -79.5347      49 -80.3186      50 -78.5671
      51 -78.5671      52 -80.4090      53 -80.4090      54 -81.2250      55 -81.2250
      56 -79.1964      57 -79.1964      58 -77.4452      59 -76.3050      60 -76.3050
      61 -76.3372      62 -76.3372      63 -76.3624      64 -76.3624      65 -76.3277
      66 -76.3277      67 -76.2432      68 -76.2432      69 -76.4895      70 -76.4895
      71 -76.4156      72 -76.4156      73 -76.1194      74 -76.1194      75 -81.6895
      76 -79.5739      77 -81.7044      78 -78.3609      79 -78.3609      80 -81.8122
      81 -81.8122      82 -81.6974      83 -81.6974      84 -77.5905      85 -77.5905
      86 -79.6190      87 -42.7294      88 -44.3505      89 -40.8604      90 -40.8604
      91 -42.5513      92 -42.5513      93 -42.6589      94 -42.6589      95 -43.9834
      96 -43.9834      97 -44.4824      98 -44.4824      99 -44.3037     100 -44.3037
     101 -42.5644     102 -42.5644     103 -43.3197     104 -43.3197     105 -41.6012
     106 -41.3415     107 -45.4124     108 -45.2316     109 -41.5508     110 -45.4165
     111 -44.0838     112 -45.3174     113 -42.1558     114 -42.1558     115 -41.2036
     116 -41.2036     117 -45.4478     118 -45.4478     119 -44.7629     120 -44.7629
     121 -45.3042     122 -45.3042     123 -44.5358     124 -44.5358     125 -41.4515
     126 -41.4515     127 -39.8840     128 -39.8840     129 -41.7205     130 -43.1275
 
 
 
 E-fermi :  -2.3651     XC(G=0):  -4.1924     alpha+bet : -3.1975

 Fermi energy:        -2.3650676920

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8978      2.00000
      2     -31.8394      2.00000
      3     -31.3883      2.00000
      4     -31.3882      2.00000
      5     -30.1378      2.00000
      6     -30.1375      2.00000
      7     -30.0827      2.00000
      8     -30.0367      2.00000
      9     -29.1099      2.00000
     10     -29.1039      2.00000
     11     -29.0124      2.00000
     12     -29.0066      2.00000
     13     -26.3059      2.00000
     14     -26.2751      2.00000
     15     -26.2701      2.00000
     16     -26.2682      2.00000
     17     -26.1318      2.00000
     18     -26.1272      2.00000
     19     -25.7965      2.00000
     20     -25.7893      2.00000
     21     -25.1207      2.00000
     22     -25.1141      2.00000
     23     -24.9499      2.00000
     24     -24.9490      2.00000
     25     -24.9475      2.00000
     26     -24.9355      2.00000
     27     -24.9351      2.00000
     28     -24.9317      2.00000
     29     -24.9309      2.00000
     30     -24.9170      2.00000
     31     -24.9068      2.00000
     32     -24.8663      2.00000
     33     -24.8381      2.00000
     34     -24.7932      2.00000
     35     -24.7763      2.00000
     36     -24.7022      2.00000
     37     -24.6843      2.00000
     38     -24.6701      2.00000
     39     -24.6603      2.00000
     40     -24.4843      2.00000
     41     -23.9161      2.00000
     42     -23.9131      2.00000
     43     -23.5632      2.00000
     44     -23.0418      2.00000
     45     -23.0404      2.00000
     46     -22.9477      2.00000
     47     -22.9451      2.00000
     48     -22.2380      2.00000
     49     -22.2345      2.00000
     50     -22.2082      2.00000
     51     -20.8969      2.00000
     52     -20.8965      2.00000
     53     -20.8393      2.00000
     54     -20.8169      2.00000
     55     -20.8139      2.00000
     56     -20.8016      2.00000
     57     -20.7639      2.00000
     58     -20.7547      2.00000
     59     -20.5524      2.00000
     60     -20.5492      2.00000
     61     -20.5344      2.00000
     62     -20.5307      2.00000
     63     -17.4596      2.00000
     64     -17.2725      2.00000
     65     -17.2178      2.00000
     66     -17.1129      2.00000
     67     -16.7498      2.00000
     68     -15.9100      2.00000
     69     -15.8290      2.00000
     70     -15.6677      2.00000
     71     -15.4591      2.00000
     72     -15.3983      2.00000
     73     -15.3658      2.00000
     74     -15.2216      2.00000
     75     -15.2145      2.00000
     76     -15.1133      2.00000
     77     -14.9988      2.00000
     78     -14.9966      2.00000
     79     -14.9766      2.00000
     80     -14.9356      2.00000
     81     -14.9194      2.00000
     82     -14.9042      2.00000
     83     -14.8689      2.00000
     84     -14.8347      2.00000
     85     -14.8230      2.00000
     86     -14.6889      2.00000
     87     -14.2260      2.00000
     88     -14.1943      2.00000
     89     -14.1148      2.00000
     90     -14.0919      2.00000
     91     -13.9481      2.00000
     92     -13.9079      2.00000
     93     -13.6977      2.00000
     94     -13.6976      2.00000
     95     -13.6886      2.00000
     96     -13.6804      2.00000
     97     -13.6568      2.00000
     98     -13.6442      2.00000
     99     -13.6331      2.00000
    100     -13.5931      2.00000
    101     -13.5870      2.00000
    102     -13.5719      2.00000
    103     -13.5438      2.00000
    104     -13.5412      2.00000
    105     -13.4095      2.00000
    106     -13.3613      2.00000
    107     -12.9395      2.00000
    108     -12.9016      2.00000
    109     -12.8477      2.00000
    110     -12.8010      2.00000
    111     -12.7016      2.00000
    112     -12.6594      2.00000
    113     -12.6262      2.00000
    114     -12.4671      2.00000
    115     -12.4589      2.00000
    116     -12.3328      2.00000
    117     -12.1775      2.00000
    118     -12.1401      2.00000
    119     -11.9930      2.00000
    120     -11.9160      2.00000
    121     -11.8574      2.00000
    122     -11.6642      2.00000
    123     -11.6208      2.00000
    124     -11.4757      2.00000
    125     -11.4460      2.00000
    126     -11.3146      2.00000
    127     -11.2982      2.00000
    128     -11.2799      2.00000
    129     -11.2480      2.00000
    130     -11.1407      2.00000
    131     -11.1060      2.00000
    132     -10.9776      2.00000
    133     -10.9027      2.00000
    134     -10.8805      2.00000
    135     -10.7731      2.00000
    136     -10.7648      2.00000
    137     -10.7642      2.00000
    138     -10.6980      2.00000
    139     -10.5822      2.00000
    140     -10.5743      2.00000
    141     -10.3938      2.00000
    142     -10.3336      2.00000
    143     -10.3045      2.00000
    144     -10.2958      2.00000
    145     -10.2698      2.00000
    146     -10.0889      2.00000
    147      -9.6509      2.00000
    148      -9.6129      2.00000
    149      -9.6023      2.00000
    150      -9.5876      2.00000
    151      -9.4119      2.00000
    152      -9.3397      2.00000
    153      -9.3260      2.00000
    154      -9.2118      2.00000
    155      -9.2073      2.00000
    156      -9.1041      2.00000
    157      -9.0920      2.00000
    158      -9.0596      2.00000
    159      -8.9289      2.00000
    160      -8.8894      2.00000
    161      -8.7645      2.00000
    162      -8.7208      2.00000
    163      -8.7057      2.00000
    164      -8.6734      2.00000
    165      -8.6334      2.00000
    166      -8.6200      2.00000
    167      -8.5249      2.00000
    168      -8.4821      2.00000
    169      -8.4652      2.00000
    170      -8.4597      2.00000
    171      -8.4316      2.00000
    172      -8.4152      2.00000
    173      -8.4108      2.00000
    174      -8.3813      2.00000
    175      -8.3730      2.00000
    176      -8.2764      2.00000
    177      -8.2593      2.00000
    178      -8.2384      2.00000
    179      -8.2081      2.00000
    180      -8.1581      2.00000
    181      -8.1445      2.00000
    182      -8.0614      2.00000
    183      -8.0325      2.00000
    184      -7.9527      2.00000
    185      -7.8578      2.00000
    186      -7.8505      2.00000
    187      -7.8106      2.00000
    188      -7.7359      2.00000
    189      -7.7156      2.00000
    190      -7.6995      2.00000
    191      -7.6544      2.00000
    192      -7.6456      2.00000
    193      -7.5640      2.00000
    194      -7.4449      2.00000
    195      -7.4348      2.00000
    196      -7.3871      2.00000
    197      -7.3528      2.00000
    198      -7.2916      2.00000
    199      -7.2281      2.00000
    200      -7.2156      2.00000
    201      -7.1847      2.00000
    202      -7.1474      2.00000
    203      -7.0006      2.00000
    204      -6.7451      2.00000
    205      -6.6941      2.00000
    206      -6.6190      2.00000
    207      -6.6025      2.00000
    208      -6.5862      2.00000
    209      -6.5434      2.00000
    210      -6.5130      2.00000
    211      -6.4745      2.00000
    212      -6.4568      2.00000
    213      -6.3478      2.00000
    214      -6.3328      2.00000
    215      -6.3005      2.00000
    216      -6.2212      2.00000
    217      -6.2113      2.00000
    218      -5.8076      2.00000
    219      -5.7153      2.00000
    220      -5.6338      2.00000
    221      -5.6045      2.00000
    222      -5.5949      2.00000
    223      -5.5854      2.00000
    224      -5.5464      2.00000
    225      -5.5337      2.00000
    226      -5.4876      2.00000
    227      -5.4847      2.00000
    228      -5.4442      2.00000
    229      -5.3974      2.00000
    230      -5.2979      2.00000
    231      -5.2370      2.00000
    232      -5.1686      2.00000
    233      -5.1494      2.00000
    234      -5.0634      2.00000
    235      -4.9762      2.00000
    236      -4.9153      2.00000
    237      -4.9111      2.00000
    238      -4.8354      2.00000
    239      -4.7888      2.00000
    240      -4.7844      2.00000
    241      -4.7811      2.00000
    242      -4.7334      2.00000
    243      -4.7254      2.00000
    244      -4.5915      2.00000
    245      -4.5855      2.00000
    246      -4.5577      2.00000
    247      -4.4914      2.00000
    248      -4.4718      2.00000
    249      -4.4456      2.00000
    250      -4.3972      2.00000
    251      -4.3830      2.00000
    252      -4.3293      2.00000
    253      -4.3108      2.00000
    254      -4.2545      2.00000
    255      -4.2225      2.00000
    256      -4.2216      2.00000
    257      -4.1947      2.00000
    258      -4.1887      2.00000
    259      -4.1533      2.00000
    260      -4.0575      2.00000
    261      -3.8638      2.00000
    262      -3.8144      2.00000
    263      -3.6873      2.00000
    264      -3.6441      2.00000
    265      -3.5535      2.00000
    266      -3.4345      2.00000
    267      -3.2645      2.00000
    268      -3.1607      2.00000
    269      -2.7259      2.00000
    270      -2.6850      2.00000
    271      -2.6500      2.00000
    272      -2.6410      2.00000
    273      -2.6405      2.00000
    274      -2.5897      2.00000
    275      -2.5826      2.00000
    276      -2.5472      2.00000
    277      -2.5027      1.99990
    278      -2.5002      1.99987
    279      -2.4301      1.93396
    280      -2.3641      0.97847
    281      -2.3584      0.85111
    282      -2.2980      0.05779
    283      -1.4775      0.00000
    284      -0.8156      0.00000
    285      -0.7386      0.00000
    286      -0.6879      0.00000
    287      -0.4003      0.00000
    288      -0.3336      0.00000
    289       0.0143      0.00000
    290       0.1692      0.00000
    291       0.1729      0.00000
    292       0.4595      0.00000
    293       0.5712      0.00000
    294       0.8816      0.00000
    295       0.9579      0.00000
    296       1.0997      0.00000
    297       1.1526      0.00000
    298       1.1749      0.00000
    299       1.3572      0.00000
    300       1.5625      0.00000
    301       1.6331      0.00000
    302       1.6698      0.00000
    303       1.8038      0.00000
    304       1.8214      0.00000
    305       1.8699      0.00000
    306       1.9370      0.00000
    307       2.0080      0.00000
    308       2.0343      0.00000
    309       2.0493      0.00000
    310       2.1670      0.00000
    311       2.2424      0.00000
    312       2.3146      0.00000
    313       2.3848      0.00000
    314       2.4347      0.00000
    315       2.5169      0.00000
    316       2.5195      0.00000
    317       2.6401      0.00000
    318       2.6581      0.00000
    319       2.7354      0.00000
    320       2.7546      0.00000
    321       2.7939      0.00000
    322       2.8252      0.00000
    323       2.8705      0.00000
    324       2.8839      0.00000
    325       2.9348      0.00000
    326       2.9757      0.00000
    327       2.9790      0.00000
    328       3.0550      0.00000
    329       3.0554      0.00000
    330       3.1018      0.00000
    331       3.1197      0.00000
    332       3.1900      0.00000
    333       3.2129      0.00000
    334       3.2179      0.00000
    335       3.2868      0.00000
    336       3.3315      0.00000
    337       3.3534      0.00000
    338       3.3582      0.00000
    339       3.4355      0.00000
    340       3.4949      0.00000
    341       3.5583      0.00000
    342       3.5659      0.00000
    343       3.5903      0.00000
    344       3.6157      0.00000
    345       3.6625      0.00000
    346       3.7073      0.00000
    347       3.7497      0.00000
    348       3.8009      0.00000
    349       3.8665      0.00000
    350       3.9201      0.00000
    351       4.0026      0.00000
    352       4.0487      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.8978      2.00000
      2     -31.8394      2.00000
      3     -31.3883      2.00000
      4     -31.3882      2.00000
      5     -30.1378      2.00000
      6     -30.1375      2.00000
      7     -30.0827      2.00000
      8     -30.0367      2.00000
      9     -29.1096      2.00000
     10     -29.1035      2.00000
     11     -29.0128      2.00000
     12     -29.0070      2.00000
     13     -26.3059      2.00000
     14     -26.2751      2.00000
     15     -26.2701      2.00000
     16     -26.2683      2.00000
     17     -26.1321      2.00000
     18     -26.1276      2.00000
     19     -25.7962      2.00000
     20     -25.7890      2.00000
     21     -25.1231      2.00000
     22     -25.1161      2.00000
     23     -24.9487      2.00000
     24     -24.9475      2.00000
     25     -24.9450      2.00000
     26     -24.9357      2.00000
     27     -24.9353      2.00000
     28     -24.9295      2.00000
     29     -24.9226      2.00000
     30     -24.9133      2.00000
     31     -24.9026      2.00000
     32     -24.8774      2.00000
     33     -24.8383      2.00000
     34     -24.7936      2.00000
     35     -24.7779      2.00000
     36     -24.7062      2.00000
     37     -24.6835      2.00000
     38     -24.6684      2.00000
     39     -24.6643      2.00000
     40     -24.4842      2.00000
     41     -23.9160      2.00000
     42     -23.9129      2.00000
     43     -23.5633      2.00000
     44     -23.0418      2.00000
     45     -23.0405      2.00000
     46     -22.9478      2.00000
     47     -22.9452      2.00000
     48     -22.2376      2.00000
     49     -22.2341      2.00000
     50     -22.2082      2.00000
     51     -20.8956      2.00000
     52     -20.8951      2.00000
     53     -20.8410      2.00000
     54     -20.8193      2.00000
     55     -20.8168      2.00000
     56     -20.7982      2.00000
     57     -20.7644      2.00000
     58     -20.7549      2.00000
     59     -20.5520      2.00000
     60     -20.5490      2.00000
     61     -20.5341      2.00000
     62     -20.5304      2.00000
     63     -17.4628      2.00000
     64     -17.2686      2.00000
     65     -17.2154      2.00000
     66     -17.1129      2.00000
     67     -16.7540      2.00000
     68     -15.9100      2.00000
     69     -15.8288      2.00000
     70     -15.6668      2.00000
     71     -15.4589      2.00000
     72     -15.3994      2.00000
     73     -15.3635      2.00000
     74     -15.2193      2.00000
     75     -15.2130      2.00000
     76     -15.0942      2.00000
     77     -15.0087      2.00000
     78     -14.9968      2.00000
     79     -14.9706      2.00000
     80     -14.9388      2.00000
     81     -14.9147      2.00000
     82     -14.8962      2.00000
     83     -14.8785      2.00000
     84     -14.8377      2.00000
     85     -14.8014      2.00000
     86     -14.7299      2.00000
     87     -14.2155      2.00000
     88     -14.2088      2.00000
     89     -14.1168      2.00000
     90     -14.0941      2.00000
     91     -13.9530      2.00000
     92     -13.9219      2.00000
     93     -13.6987      2.00000
     94     -13.6944      2.00000
     95     -13.6928      2.00000
     96     -13.6793      2.00000
     97     -13.6593      2.00000
     98     -13.6453      2.00000
     99     -13.6373      2.00000
    100     -13.5925      2.00000
    101     -13.5814      2.00000
    102     -13.5703      2.00000
    103     -13.5440      2.00000
    104     -13.5427      2.00000
    105     -13.3955      2.00000
    106     -13.3632      2.00000
    107     -12.9301      2.00000
    108     -12.8438      2.00000
    109     -12.8323      2.00000
    110     -12.8184      2.00000
    111     -12.6821      2.00000
    112     -12.6646      2.00000
    113     -12.6219      2.00000
    114     -12.5026      2.00000
    115     -12.4751      2.00000
    116     -12.3150      2.00000
    117     -12.2140      2.00000
    118     -12.1386      2.00000
    119     -11.9901      2.00000
    120     -11.9253      2.00000
    121     -11.8625      2.00000
    122     -11.6686      2.00000
    123     -11.6203      2.00000
    124     -11.4681      2.00000
    125     -11.4451      2.00000
    126     -11.3192      2.00000
    127     -11.3050      2.00000
    128     -11.2752      2.00000
    129     -11.2421      2.00000
    130     -11.1393      2.00000
    131     -11.1060      2.00000
    132     -10.9793      2.00000
    133     -10.9003      2.00000
    134     -10.8732      2.00000
    135     -10.7736      2.00000
    136     -10.7646      2.00000
    137     -10.7550      2.00000
    138     -10.6724      2.00000
    139     -10.5680      2.00000
    140     -10.5531      2.00000
    141     -10.3931      2.00000
    142     -10.3755      2.00000
    143     -10.3142      2.00000
    144     -10.3140      2.00000
    145     -10.2968      2.00000
    146     -10.0890      2.00000
    147      -9.6481      2.00000
    148      -9.6081      2.00000
    149      -9.5132      2.00000
    150      -9.4714      2.00000
    151      -9.4517      2.00000
    152      -9.4105      2.00000
    153      -9.4096      2.00000
    154      -9.3274      2.00000
    155      -9.1609      2.00000
    156      -9.1096      2.00000
    157      -9.0578      2.00000
    158      -9.0093      2.00000
    159      -8.9154      2.00000
    160      -8.8560      2.00000
    161      -8.7772      2.00000
    162      -8.7290      2.00000
    163      -8.6692      2.00000
    164      -8.6677      2.00000
    165      -8.6280      2.00000
    166      -8.6083      2.00000
    167      -8.5635      2.00000
    168      -8.5490      2.00000
    169      -8.5294      2.00000
    170      -8.5069      2.00000
    171      -8.4436      2.00000
    172      -8.4047      2.00000
    173      -8.3809      2.00000
    174      -8.3633      2.00000
    175      -8.3366      2.00000
    176      -8.2916      2.00000
    177      -8.2884      2.00000
    178      -8.2222      2.00000
    179      -8.1909      2.00000
    180      -8.1577      2.00000
    181      -8.1403      2.00000
    182      -8.0189      2.00000
    183      -7.9934      2.00000
    184      -7.9684      2.00000
    185      -7.8688      2.00000
    186      -7.8510      2.00000
    187      -7.8098      2.00000
    188      -7.7495      2.00000
    189      -7.7198      2.00000
    190      -7.6644      2.00000
    191      -7.6460      2.00000
    192      -7.6319      2.00000
    193      -7.5153      2.00000
    194      -7.5087      2.00000
    195      -7.4281      2.00000
    196      -7.4275      2.00000
    197      -7.3389      2.00000
    198      -7.2559      2.00000
    199      -7.2298      2.00000
    200      -7.2204      2.00000
    201      -7.1756      2.00000
    202      -7.1250      2.00000
    203      -7.0578      2.00000
    204      -6.7371      2.00000
    205      -6.7185      2.00000
    206      -6.6277      2.00000
    207      -6.5980      2.00000
    208      -6.5837      2.00000
    209      -6.5511      2.00000
    210      -6.5328      2.00000
    211      -6.4775      2.00000
    212      -6.4577      2.00000
    213      -6.3333      2.00000
    214      -6.3245      2.00000
    215      -6.2897      2.00000
    216      -6.2026      2.00000
    217      -6.1679      2.00000
    218      -5.8292      2.00000
    219      -5.7453      2.00000
    220      -5.6452      2.00000
    221      -5.6149      2.00000
    222      -5.5992      2.00000
    223      -5.5803      2.00000
    224      -5.5248      2.00000
    225      -5.5181      2.00000
    226      -5.4769      2.00000
    227      -5.4766      2.00000
    228      -5.4420      2.00000
    229      -5.3915      2.00000
    230      -5.2622      2.00000
    231      -5.2418      2.00000
    232      -5.2202      2.00000
    233      -5.1614      2.00000
    234      -5.0853      2.00000
    235      -4.9475      2.00000
    236      -4.8918      2.00000
    237      -4.8713      2.00000
    238      -4.8348      2.00000
    239      -4.8029      2.00000
    240      -4.7844      2.00000
    241      -4.7731      2.00000
    242      -4.7307      2.00000
    243      -4.7088      2.00000
    244      -4.5987      2.00000
    245      -4.5862      2.00000
    246      -4.5621      2.00000
    247      -4.5165      2.00000
    248      -4.4688      2.00000
    249      -4.4662      2.00000
    250      -4.4171      2.00000
    251      -4.3563      2.00000
    252      -4.3448      2.00000
    253      -4.3218      2.00000
    254      -4.2696      2.00000
    255      -4.2563      2.00000
    256      -4.2250      2.00000
    257      -4.2117      2.00000
    258      -4.1796      2.00000
    259      -4.1546      2.00000
    260      -4.0631      2.00000
    261      -3.8742      2.00000
    262      -3.8097      2.00000
    263      -3.6966      2.00000
    264      -3.6478      2.00000
    265      -3.5493      2.00000
    266      -3.4337      2.00000
    267      -3.2613      2.00000
    268      -3.1898      2.00000
    269      -2.7256      2.00000
    270      -2.6835      2.00000
    271      -2.6507      2.00000
    272      -2.6419      2.00000
    273      -2.5765      2.00000
    274      -2.5710      2.00000
    275      -2.5037      1.99991
    276      -2.4833      1.99918
    277      -2.4668      1.99598
    278      -2.4334      1.94685
    279      -2.3797      1.32070
    280      -2.3736      1.19077
    281      -2.3610      0.90918
    282      -2.3569      0.81633
    283      -1.4706      0.00000
    284      -1.4572      0.00000
    285      -1.1230      0.00000
    286      -1.0469      0.00000
    287       0.0729      0.00000
    288       0.1074      0.00000
    289       0.3713      0.00000
    290       0.4254      0.00000
    291       0.4604      0.00000
    292       0.5312      0.00000
    293       0.6208      0.00000
    294       0.6980      0.00000
    295       1.0352      0.00000
    296       1.1145      0.00000
    297       1.1559      0.00000
    298       1.2574      0.00000
    299       1.2911      0.00000
    300       1.3801      0.00000
    301       1.5418      0.00000
    302       1.6542      0.00000
    303       1.7568      0.00000
    304       1.7688      0.00000
    305       1.8537      0.00000
    306       2.0527      0.00000
    307       2.0999      0.00000
    308       2.1317      0.00000
    309       2.1457      0.00000
    310       2.1950      0.00000
    311       2.2495      0.00000
    312       2.2937      0.00000
    313       2.3143      0.00000
    314       2.4133      0.00000
    315       2.4535      0.00000
    316       2.4962      0.00000
    317       2.5488      0.00000
    318       2.6279      0.00000
    319       2.6284      0.00000
    320       2.7082      0.00000
    321       2.7618      0.00000
    322       2.7915      0.00000
    323       2.8140      0.00000
    324       2.8247      0.00000
    325       2.8493      0.00000
    326       2.9294      0.00000
    327       2.9590      0.00000
    328       3.1076      0.00000
    329       3.1320      0.00000
    330       3.1727      0.00000
    331       3.1828      0.00000
    332       3.2106      0.00000
    333       3.2393      0.00000
    334       3.2681      0.00000
    335       3.2865      0.00000
    336       3.3186      0.00000
    337       3.3804      0.00000
    338       3.4317      0.00000
    339       3.4343      0.00000
    340       3.4663      0.00000
    341       3.4846      0.00000
    342       3.5102      0.00000
    343       3.5431      0.00000
    344       3.5958      0.00000
    345       3.6115      0.00000
    346       3.6825      0.00000
    347       3.7082      0.00000
    348       3.7373      0.00000
    349       3.7963      0.00000
    350       3.8664      0.00000
    351       3.8817      0.00000
    352       4.0116      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.672  -0.280  -0.000  -0.007  -0.000  -0.000  -0.007  -0.000
 -0.280  -1.874  -0.000  -0.011   0.001  -0.000  -0.011   0.001
 -0.000  -0.000 -17.271  -0.000  -0.000 -17.006  -0.000  -0.000
 -0.007  -0.011  -0.000 -17.281  -0.004  -0.000 -17.016  -0.004
 -0.000   0.001  -0.000  -0.004 -17.282  -0.000  -0.004 -17.017
 -0.000  -0.000 -17.006  -0.000  -0.000 -16.738  -0.000  -0.000
 -0.007  -0.011  -0.000 -17.016  -0.004  -0.000 -16.748  -0.004
 -0.000   0.001  -0.000  -0.004 -17.017  -0.000  -0.004 -16.748
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.009  -0.000  -0.000  -0.008  -0.000  -0.000
 -0.002  -0.000   0.000  -0.011   0.000   0.000  -0.011   0.000
 -0.004  -0.001  -0.000   0.000  -0.009  -0.000   0.000  -0.009
 -0.004  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.165   0.021   0.000   0.168  -0.021   0.000   0.000   0.001   0.003   0.003
 -0.003   0.278   0.000   0.424  -0.087   0.000  -0.324   0.073   0.000   0.000   0.001  -0.019  -0.016
  0.000   0.000   4.277   0.000   0.000  -2.212   0.000   0.000  -0.055   0.097   0.000   0.000   0.000
 -0.165   0.424   0.000   3.508  -0.605   0.000  -1.565   0.543   0.000   0.000   0.112  -0.060  -0.032
  0.021  -0.087   0.000  -0.605   3.062   0.000   0.543  -1.137   0.000   0.000  -0.024   0.025   0.042
  0.000   0.000  -2.212   0.000   0.000   2.162   0.000   0.000   0.047  -0.073   0.000   0.000   0.000
  0.168  -0.324   0.000  -1.565   0.543   0.000   1.631  -0.484   0.000   0.000  -0.081   0.052   0.029
 -0.021   0.073   0.000   0.543  -1.137   0.000  -0.484   1.222   0.000   0.000   0.021  -0.007  -0.038
  0.000   0.000  -0.055   0.000   0.000   0.047   0.000   0.000   0.010  -0.003   0.000   0.000   0.000
  0.000   0.000   0.097   0.000   0.000  -0.073   0.000   0.000  -0.003   0.014   0.000   0.000   0.000
  0.001   0.001   0.000   0.112  -0.024   0.000  -0.081   0.021   0.000   0.000   0.008  -0.003   0.000
  0.003  -0.019   0.000  -0.060   0.025   0.000   0.052  -0.007   0.000   0.000  -0.003   0.005  -0.000
  0.003  -0.016   0.000  -0.032   0.042   0.000   0.029  -0.038   0.000   0.000   0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193488
  Edisp (eV):   -9.36354

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  110500.73754110155.11308************    -0.00000     0.00000   312.55614
  Hartree119576.84195119553.23524************    -0.00000    -0.00000   268.83418
  E(xc)   -2503.15189 -2505.00165 -2501.60085     0.00000    -0.00000     0.94129
  Local  ************************223113.83988    -0.00000     0.00000  -575.20453
  n-local  -661.67345  -667.44705  -679.47162     0.00000    -0.00000    -3.14851
  augment   149.44338   159.56502   159.68068    -0.00000     0.00000    -0.32692
  Kinetic 10155.50321 10295.37963 10256.36670     0.00001     0.00001    -5.05421
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.11095   -10.67766    -8.19292    -0.00000     0.00000    -0.00181
  -------------------------------------------------------------------------------------
  Total      15.59588     9.16470     8.63871     0.00000     0.00000    -1.40437
  in kB       6.78176     3.98520     3.75648     0.00000     0.00000    -0.61068
  external pressure =        4.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+03 0.368E-11 0.660E+03   -.123E+03 0.153E-13 -.665E+03   -.536E+00 0.000E+00 0.421E+01   -.252E+00 -.277E-11 0.850E+00
   -.730E+02 0.153E-11 0.919E+02   0.741E+02 0.378E-15 -.954E+02   -.920E+00 0.000E+00 0.287E+01   -.372E-01 -.114E-11 0.554E+00
   0.571E+02 -.485E+02 0.316E+02   -.578E+02 0.484E+02 -.364E+02   0.610E+00 -.187E-01 0.433E+01   -.159E-01 0.706E-01 0.469E+00
   0.571E+02 0.485E+02 0.316E+02   -.578E+02 -.484E+02 -.364E+02   0.610E+00 0.187E-01 0.433E+01   -.159E-01 -.706E-01 0.469E+00
   -.740E+02 0.142E-11 0.861E+02   0.743E+02 0.138E-13 -.899E+02   -.202E+00 0.000E+00 0.328E+01   -.807E-02 0.257E-11 0.476E+00
   0.956E+02 0.256E-11 0.657E+03   -.956E+02 0.284E-13 -.662E+03   -.974E-01 0.000E+00 0.436E+01   0.432E-01 0.120E-11 0.254E+00
   -.540E+02 -.813E+02 0.691E+03   0.540E+02 0.810E+02 -.696E+03   -.173E+00 0.478E+00 0.421E+01   0.276E+00 -.107E+00 0.569E+00
   -.540E+02 0.813E+02 0.691E+03   0.540E+02 -.810E+02 -.696E+03   -.173E+00 -.478E+00 0.421E+01   0.276E+00 0.107E+00 0.569E+00
   0.391E+00 -.137E+01 0.795E+02   -.167E+00 0.798E+00 -.819E+02   -.155E+00 0.297E+00 0.192E+01   -.654E-02 0.323E-01 0.156E+00
   0.391E+00 0.137E+01 0.795E+02   -.167E+00 -.798E+00 -.819E+02   -.155E+00 -.297E+00 0.192E+01   -.654E-02 -.323E-01 0.156E+00
   -.522E+01 -.982E+00 -.272E+03   0.508E+01 0.941E+00 0.270E+03   0.151E+00 0.501E-01 0.239E+01   0.277E-02 -.168E-01 0.707E-01
   -.522E+01 0.982E+00 -.272E+03   0.508E+01 -.941E+00 0.270E+03   0.151E+00 -.501E-01 0.239E+01   0.277E-02 0.168E-01 0.707E-01
   0.111E+02 -.255E-12 -.303E+03   -.120E+02 0.636E-14 0.300E+03   0.108E+01 0.000E+00 0.240E+01   -.388E-01 -.163E-12 0.848E-01
   0.215E+02 -.206E-12 -.299E+03   -.216E+02 -.308E-14 0.297E+03   0.666E-01 0.000E+00 0.219E+01   -.405E-01 -.573E-13 0.868E-01
   0.655E+00 0.290E+01 -.275E+03   -.115E+01 -.242E+01 0.272E+03   0.506E+00 -.457E+00 0.293E+01   0.556E-03 0.259E-01 0.693E-01
   0.655E+00 -.290E+01 -.275E+03   -.115E+01 0.242E+01 0.272E+03   0.506E+00 0.457E+00 0.293E+01   0.556E-03 -.259E-01 0.693E-01
   -.101E+02 0.843E+01 -.450E+03   0.956E+01 -.871E+01 0.444E+03   0.671E+00 0.310E+00 0.605E+01   -.302E-01 0.648E-01 0.330E+00
   -.101E+02 -.843E+01 -.450E+03   0.956E+01 0.871E+01 0.444E+03   0.671E+00 -.310E+00 0.605E+01   -.302E-01 -.648E-01 0.330E+00
   -.324E+01 -.873E+01 -.439E+03   0.374E+01 0.962E+01 0.432E+03   -.434E+00 -.831E+00 0.703E+01   -.275E-01 -.343E-01 0.320E+00
   -.324E+01 0.873E+01 -.439E+03   0.374E+01 -.962E+01 0.432E+03   -.434E+00 0.831E+00 0.703E+01   -.275E-01 0.343E-01 0.320E+00
   0.124E+02 0.938E+01 0.799E+03   -.127E+02 -.102E+02 -.804E+03   -.223E-02 0.136E+01 0.507E+01   0.307E-01 -.138E+00 0.474E+00
   0.124E+02 -.938E+01 0.799E+03   -.127E+02 0.102E+02 -.804E+03   -.223E-02 -.136E+01 0.507E+01   0.307E-01 0.138E+00 0.474E+00
   -.375E+01 0.109E+02 0.780E+03   0.227E+01 -.109E+02 -.782E+03   0.143E+01 -.264E-01 0.287E+01   0.106E+00 -.847E-01 0.560E-01
   -.375E+01 -.109E+02 0.780E+03   0.227E+01 0.109E+02 -.782E+03   0.143E+01 0.264E-01 0.287E+01   0.106E+00 0.847E-01 0.560E-01
   0.808E+02 -.752E-12 0.548E+01   -.811E+02 -.373E-13 -.668E+01   0.250E+00 0.000E+00 0.641E+00   0.496E-01 -.115E-11 0.493E+00
   -.853E+02 0.106E-11 -.410E+03   0.855E+02 0.144E-13 0.409E+03   -.722E-01 0.000E+00 0.691E+00   0.231E-01 0.162E-12 0.422E+00
   -.290E+02 -.838E+02 -.178E+03   0.295E+02 0.841E+02 0.176E+03   -.475E+00 -.310E+00 0.104E+01   0.241E-01 0.316E-01 0.361E+00
   -.290E+02 0.838E+02 -.178E+03   0.295E+02 -.841E+02 0.176E+03   -.475E+00 0.310E+00 0.104E+01   0.241E-01 -.316E-01 0.361E+00
   -.315E+02 0.462E-12 0.434E+03   0.318E+02 -.107E-13 -.436E+03   -.216E+00 0.000E+00 0.183E+01   -.395E-01 0.182E-11 0.309E+00
   0.552E+02 -.523E-12 0.834E+03   -.555E+02 0.977E-14 -.836E+03   0.288E+00 0.000E+00 0.178E+01   0.261E-01 0.150E-11 0.197E+00
   0.112E+02 -.909E+02 0.599E+03   -.115E+02 0.910E+02 -.601E+03   0.400E+00 -.957E-03 0.190E+01   -.101E+00 -.692E-01 0.377E+00
   0.112E+02 0.909E+02 0.599E+03   -.115E+02 -.910E+02 -.601E+03   0.400E+00 0.957E-03 0.190E+01   -.101E+00 0.692E-01 0.377E+00
   -.678E+02 -.228E+03 -.679E+03   0.747E+02 0.265E+03 0.692E+03   -.674E+01 -.367E+02 -.127E+02   -.108E-01 0.177E-01 0.279E+00
   -.678E+02 0.228E+03 -.679E+03   0.747E+02 -.265E+03 0.692E+03   -.674E+01 0.367E+02 -.127E+02   -.108E-01 -.177E-01 0.279E+00
   -.810E+02 0.228E+03 -.673E+03   0.892E+02 -.263E+03 0.685E+03   -.813E+01 0.358E+02 -.124E+02   -.939E-02 0.296E-01 0.286E+00
   -.810E+02 -.228E+03 -.673E+03   0.892E+02 0.263E+03 0.685E+03   -.813E+01 -.358E+02 -.124E+02   -.939E-02 -.296E-01 0.286E+00
   0.244E+03 -.925E+01 -.574E+03   -.284E+03 0.181E+02 0.578E+03   0.401E+02 -.901E+01 -.412E+01   -.154E-01 0.112E+00 0.307E+00
   0.244E+03 0.925E+01 -.574E+03   -.284E+03 -.181E+02 0.578E+03   0.401E+02 0.901E+01 -.412E+01   -.154E-01 -.112E+00 0.307E+00
   -.102E+03 -.172E+03 -.657E+03   0.122E+03 0.201E+03 0.669E+03   -.194E+02 -.291E+02 -.121E+02   -.933E-01 0.726E-01 0.346E+00
   -.102E+03 0.172E+03 -.657E+03   0.122E+03 -.201E+03 0.669E+03   -.194E+02 0.291E+02 -.121E+02   -.933E-01 -.726E-01 0.346E+00
   -.944E+02 0.164E+03 -.656E+03   0.114E+03 -.193E+03 0.668E+03   -.199E+02 0.289E+02 -.124E+02   -.912E-01 -.685E-01 0.341E+00
   -.944E+02 -.164E+03 -.656E+03   0.114E+03 0.193E+03 0.668E+03   -.199E+02 -.289E+02 -.124E+02   -.912E-01 0.685E-01 0.341E+00
   0.230E+03 0.102E+02 -.586E+03   -.268E+03 -.191E+02 0.592E+03   0.379E+02 0.914E+01 -.572E+01   -.299E-01 -.908E-01 0.334E+00
   0.230E+03 -.102E+02 -.586E+03   -.268E+03 0.191E+02 0.592E+03   0.379E+02 -.914E+01 -.572E+01   -.299E-01 0.908E-01 0.334E+00
   -.354E+02 -.385E+02 0.962E+02   0.406E+02 0.422E+02 -.148E+03   -.499E+01 -.378E+01 0.511E+02   -.207E-02 0.596E-01 0.341E+00
   -.354E+02 0.385E+02 0.962E+02   0.406E+02 -.422E+02 -.148E+03   -.499E+01 0.378E+01 0.511E+02   -.207E-02 -.596E-01 0.341E+00
   -.260E+02 0.286E+01 0.129E+03   0.319E+02 -.329E+01 -.183E+03   -.578E+01 0.421E+00 0.537E+02   0.584E-02 0.352E-03 0.358E+00
   -.260E+02 -.286E+01 0.129E+03   0.319E+02 0.329E+01 -.183E+03   -.578E+01 -.421E+00 0.537E+02   0.584E-02 -.352E-03 0.358E+00
   0.748E+02 -.106E-11 -.667E+03   -.478E+02 -.445E-13 0.676E+03   -.270E+02 0.000E+00 -.940E+01   0.605E-01 0.297E-14 0.543E+00
   -.997E+00 0.696E+02 -.138E+02   0.419E+01 -.355E+02 0.176E+02   -.349E+01 -.344E+02 -.452E+01   -.402E-01 0.429E-01 0.392E+00
   -.997E+00 -.696E+02 -.138E+02   0.419E+01 0.355E+02 0.176E+02   -.349E+01 0.344E+02 -.452E+01   -.402E-01 -.429E-01 0.392E+00
   -.110E+03 -.296E+02 -.800E+03   0.129E+03 0.204E+02 0.829E+03   -.191E+02 0.896E+01 -.285E+02   -.529E-02 -.583E-02 0.217E+00
   -.110E+03 0.296E+02 -.800E+03   0.129E+03 -.204E+02 0.829E+03   -.191E+02 -.896E+01 -.285E+02   -.529E-02 0.583E-02 0.217E+00
   -.712E+02 0.145E+02 -.794E+03   0.718E+02 0.175E+01 0.824E+03   -.650E+00 -.162E+02 -.304E+02   -.156E-02 0.287E-01 0.210E+00
   -.712E+02 -.145E+02 -.794E+03   0.718E+02 -.175E+01 0.824E+03   -.650E+00 0.162E+02 -.304E+02   -.156E-02 -.287E-01 0.210E+00
   0.124E+02 0.288E+02 -.489E+01   -.293E+02 -.695E+01 -.202E+02   0.168E+02 -.218E+02 0.245E+02   0.275E-01 0.185E-01 0.402E+00
   0.124E+02 -.288E+02 -.489E+01   -.293E+02 0.695E+01 -.202E+02   0.168E+02 0.218E+02 0.245E+02   0.275E-01 -.185E-01 0.402E+00
   -.172E+02 0.101E-11 0.664E+03   -.124E+02 0.364E-13 -.702E+03   0.294E+02 0.000E+00 0.376E+02   0.154E+00 -.117E-11 0.349E+00
   0.988E+02 -.220E+03 0.995E+03   -.122E+03 0.258E+03 -.102E+04   0.226E+02 -.379E+02 0.229E+02   0.167E+00 -.147E+00 0.642E-01
   0.988E+02 0.220E+03 0.995E+03   -.122E+03 -.258E+03 -.102E+04   0.226E+02 0.379E+02 0.229E+02   0.167E+00 0.147E+00 0.642E-01
   0.122E+03 0.250E+03 0.924E+03   -.149E+03 -.290E+03 -.936E+03   0.274E+02 0.410E+02 0.116E+02   -.240E+00 -.427E+00 0.101E+00
   0.122E+03 -.250E+03 0.924E+03   -.149E+03 0.290E+03 -.936E+03   0.274E+02 -.410E+02 0.116E+02   -.240E+00 0.427E+00 0.101E+00
   -.240E+03 0.168E+02 0.977E+03   0.286E+03 -.212E+02 -.996E+03   -.458E+02 0.437E+01 0.187E+02   0.407E+00 -.152E+00 0.227E-01
   -.240E+03 -.168E+02 0.977E+03   0.286E+03 0.212E+02 -.996E+03   -.458E+02 -.437E+01 0.187E+02   0.407E+00 0.152E+00 0.227E-01
   0.136E+03 -.192E+03 0.994E+03   -.155E+03 0.231E+03 -.102E+04   0.191E+02 -.396E+02 0.223E+02   -.226E+00 0.567E-01 -.114E-01
   0.136E+03 0.192E+03 0.994E+03   -.155E+03 -.231E+03 -.102E+04   0.191E+02 0.396E+02 0.223E+02   -.226E+00 -.567E-01 -.114E-01
   0.882E+02 0.220E+03 0.101E+04   -.102E+03 -.260E+03 -.103E+04   0.138E+02 0.407E+02 0.251E+02   0.633E-01 -.434E-01 0.464E-01
   0.882E+02 -.220E+03 0.101E+04   -.102E+03 0.260E+03 -.103E+04   0.138E+02 -.407E+02 0.251E+02   0.633E-01 0.434E-01 0.464E-01
   -.243E+03 0.918E+01 0.901E+03   0.285E+03 -.474E+01 -.917E+03   -.421E+02 -.425E+01 0.150E+02   -.138E+00 -.182E+00 0.107E+00
   -.243E+03 -.918E+01 0.901E+03   0.285E+03 0.474E+01 -.917E+03   -.421E+02 0.425E+01 0.150E+02   -.138E+00 0.182E+00 0.107E+00
   0.245E+01 -.703E+02 0.294E+03   0.605E+00 0.817E+02 -.264E+03   -.311E+01 -.115E+02 -.308E+02   0.158E-01 -.518E-01 0.700E+00
   0.245E+01 0.703E+02 0.294E+03   0.605E+00 -.817E+02 -.264E+03   -.311E+01 0.115E+02 -.308E+02   0.158E-01 0.518E-01 0.700E+00
   0.849E+02 0.413E+02 0.284E+03   -.937E+02 -.436E+02 -.246E+03   0.875E+01 0.242E+01 -.381E+02   0.199E-01 -.793E-01 0.162E+00
   0.849E+02 -.413E+02 0.284E+03   -.937E+02 0.436E+02 -.246E+03   0.875E+01 -.242E+01 -.381E+02   0.199E-01 0.793E-01 0.162E+00
   0.112E+02 0.130E-11 -.922E+03   -.433E+02 0.444E-14 0.905E+03   0.323E+02 0.000E+00 0.174E+02   -.244E+00 -.299E-12 0.765E-01
   0.531E+02 -.123E-11 -.715E+03   -.283E+02 0.144E-13 0.705E+03   -.248E+02 0.000E+00 0.956E+01   0.896E-01 0.634E-13 0.522E+00
   -.820E+01 -.389E-12 -.918E+03   -.259E+02 0.755E-14 0.904E+03   0.341E+02 0.000E+00 0.147E+02   -.215E+00 -.101E-11 0.121E+00
   -.212E+02 0.409E+02 0.379E+03   0.384E+01 -.135E+02 -.385E+03   0.173E+02 -.274E+02 0.514E+01   0.596E-01 -.121E+00 0.369E+00
   -.212E+02 -.409E+02 0.379E+03   0.384E+01 0.135E+02 -.385E+03   0.173E+02 0.274E+02 0.514E+01   0.596E-01 0.121E+00 0.369E+00
   0.220E+02 0.269E+02 -.901E+03   -.856E+01 -.549E+02 0.891E+03   -.135E+02 0.276E+02 0.101E+02   0.136E+00 0.223E+00 0.860E-01
   0.220E+02 -.269E+02 -.901E+03   -.856E+01 0.549E+02 0.891E+03   -.135E+02 -.276E+02 0.101E+02   0.136E+00 -.223E+00 0.860E-01
   0.121E+01 -.158E+02 -.903E+03   0.155E+02 0.439E+02 0.900E+03   -.168E+02 -.279E+02 0.352E+01   0.145E+00 -.215E+00 0.991E-01
   0.121E+01 0.158E+02 -.903E+03   0.155E+02 -.439E+02 0.900E+03   -.168E+02 0.279E+02 0.352E+01   0.145E+00 0.215E+00 0.991E-01
   -.546E+02 0.378E+02 0.428E+03   0.624E+02 -.136E+02 -.414E+03   -.778E+01 -.241E+02 -.142E+02   -.136E+00 -.171E+00 0.324E+00
   -.546E+02 -.378E+02 0.428E+03   0.624E+02 0.136E+02 -.414E+03   -.778E+01 0.241E+02 -.142E+02   -.136E+00 0.171E+00 0.324E+00
   0.827E+02 -.172E-11 -.217E+03   -.684E+02 0.755E-14 0.228E+03   -.143E+02 0.000E+00 -.119E+02   0.235E-01 0.844E-12 0.367E+00
   0.255E+02 0.215E-12 -.133E+02   -.262E+02 -.256E-14 0.683E+01   0.577E+00 0.000E+00 0.613E+01   0.654E-02 -.453E-13 0.783E-01
   0.864E+02 -.327E-12 -.147E+03   -.942E+02 -.200E-14 0.150E+03   0.760E+01 0.000E+00 -.337E+01   0.358E-01 0.412E-13 0.640E-01
   0.341E+02 0.300E+02 0.614E+02   -.372E+02 -.315E+02 -.648E+02   0.349E+01 0.151E+01 0.360E+01   -.113E-01 0.766E-02 0.646E-01
   0.341E+02 -.300E+02 0.614E+02   -.372E+02 0.315E+02 -.648E+02   0.349E+01 -.151E+01 0.360E+01   -.113E-01 -.766E-02 0.646E-01
   -.240E+02 0.783E+02 -.483E+02   0.264E+02 -.849E+02 0.518E+02   -.242E+01 0.673E+01 -.368E+01   -.191E-02 0.414E-02 0.641E-01
   -.240E+02 -.783E+02 -.483E+02   0.264E+02 0.849E+02 0.518E+02   -.242E+01 -.673E+01 -.368E+01   -.191E-02 -.414E-02 0.641E-01
   -.408E+02 -.212E+02 -.476E+02   0.437E+02 0.219E+02 0.428E+02   -.281E+01 -.712E+00 0.478E+01   0.317E-02 0.169E-02 0.429E-01
   -.408E+02 0.212E+02 -.476E+02   0.437E+02 -.219E+02 0.428E+02   -.281E+01 0.712E+00 0.478E+01   0.317E-02 -.169E-02 0.429E-01
   0.269E+02 -.390E+02 -.107E+03   -.331E+02 0.428E+02 0.105E+03   0.627E+01 -.379E+01 0.157E+01   -.825E-02 0.447E-02 0.391E-01
   0.269E+02 0.390E+02 -.107E+03   -.331E+02 -.428E+02 0.105E+03   0.627E+01 0.379E+01 0.157E+01   -.825E-02 -.447E-02 0.391E-01
   -.666E+02 0.285E+02 -.619E+02   0.727E+02 -.303E+02 0.574E+02   -.619E+01 0.182E+01 0.463E+01   0.486E-02 0.103E-02 0.422E-01
   -.666E+02 -.285E+02 -.619E+02   0.727E+02 0.303E+02 0.574E+02   -.619E+01 -.182E+01 0.463E+01   0.486E-02 -.103E-02 0.422E-01
   0.231E+02 0.452E+02 -.886E+02   -.283E+02 -.496E+02 0.860E+02   0.534E+01 0.452E+01 0.270E+01   -.835E-02 -.176E-02 0.397E-01
   0.231E+02 -.452E+02 -.886E+02   -.283E+02 0.496E+02 0.860E+02   0.534E+01 -.452E+01 0.270E+01   -.835E-02 0.176E-02 0.397E-01
   -.170E+01 0.792E+02 0.101E+02   0.272E+01 -.869E+02 -.113E+02   -.950E+00 0.767E+01 0.117E+01   0.652E-02 0.136E-02 0.725E-01
   -.170E+01 -.792E+02 0.101E+02   0.272E+01 0.869E+02 -.113E+02   -.950E+00 -.767E+01 0.117E+01   0.652E-02 -.136E-02 0.725E-01
   -.257E+02 -.161E+02 -.856E+02   0.297E+02 0.180E+02 0.926E+02   -.389E+01 -.199E+01 -.718E+01   0.336E-02 -.454E-03 0.614E-01
   -.257E+02 0.161E+02 -.856E+02   0.297E+02 -.180E+02 0.926E+02   -.389E+01 0.199E+01 -.718E+01   0.336E-02 0.454E-03 0.614E-01
   0.178E+02 0.147E-12 0.134E+01   -.203E+02 0.333E-14 0.621E+01   0.238E+01 0.000E+00 -.766E+01   0.159E-01 -.202E-12 0.693E-01
   -.823E+02 0.145E-12 0.117E+03   0.908E+02 -.405E-14 -.118E+03   -.828E+01 0.000E+00 0.648E+00   0.122E-01 -.168E-12 0.471E-01
   -.120E+02 -.248E-12 -.231E+03   0.129E+02 0.210E-14 0.239E+03   -.953E+00 0.000E+00 -.827E+01   -.281E-01 -.531E-13 -.177E-01
   -.813E+02 0.628E-13 -.115E+03   0.885E+02 0.110E-14 0.111E+03   -.721E+01 0.000E+00 0.374E+01   -.171E-01 0.913E-14 0.196E-01
   0.163E+02 -.112E-12 -.703E+02   -.165E+02 0.219E-14 0.695E+02   0.559E-01 0.000E+00 0.690E+00   0.743E-02 0.836E-13 0.672E-01
   -.219E+02 -.266E-13 -.230E+03   0.235E+02 0.113E-14 0.238E+03   -.171E+01 0.000E+00 -.811E+01   -.260E-01 -.108E-12 -.144E-01
   0.800E+02 0.309E-12 -.175E+03   -.868E+02 -.350E-14 0.180E+03   0.660E+01 0.000E+00 -.491E+01   0.387E-01 -.259E-13 0.528E-01
   -.833E+02 0.139E-12 -.103E+03   0.904E+02 -.223E-14 0.993E+02   -.702E+01 0.000E+00 0.426E+01   -.138E-01 -.708E-13 0.237E-01
   -.597E+02 0.234E+02 -.633E+01   0.658E+02 -.250E+02 0.113E+02   -.601E+01 0.171E+01 -.507E+01   0.627E-02 -.120E-01 0.556E-01
   -.597E+02 -.234E+02 -.633E+01   0.658E+02 0.250E+02 0.113E+02   -.601E+01 -.171E+01 -.507E+01   0.627E-02 0.120E-01 0.556E-01
   0.549E+01 0.565E+02 0.133E+03   -.617E+01 -.619E+02 -.138E+03   0.763E+00 0.540E+01 0.467E+01   0.754E-02 -.246E-01 0.485E-01
   0.549E+01 -.565E+02 0.133E+03   -.617E+01 0.619E+02 -.138E+03   0.763E+00 -.540E+01 0.467E+01   0.754E-02 0.246E-01 0.485E-01
   0.755E+02 -.152E+02 -.187E+03   -.825E+02 0.164E+02 0.191E+03   0.705E+01 -.130E+01 -.393E+01   0.269E-01 0.185E-01 -.806E-02
   0.755E+02 0.152E+02 -.187E+03   -.825E+02 -.164E+02 0.191E+03   0.705E+01 0.130E+01 -.393E+01   0.269E-01 -.185E-01 -.806E-02
   -.325E+02 -.647E+02 -.155E+03   0.362E+02 0.709E+02 0.155E+03   -.377E+01 -.632E+01 0.548E-01   0.170E-01 0.282E-01 0.832E-02
   -.325E+02 0.647E+02 -.155E+03   0.362E+02 -.709E+02 0.155E+03   -.377E+01 0.632E+01 0.548E-01   0.170E-01 -.282E-01 0.832E-02
   0.785E+02 0.187E+02 -.167E+03   -.862E+02 -.200E+02 0.169E+03   0.775E+01 0.138E+01 -.171E+01   0.297E-01 -.140E-01 0.326E-02
   0.785E+02 -.187E+02 -.167E+03   -.862E+02 0.200E+02 0.169E+03   0.775E+01 -.138E+01 -.171E+01   0.297E-01 0.140E-01 0.326E-02
   -.322E+02 0.670E+02 -.161E+03   0.357E+02 -.730E+02 0.162E+03   -.353E+01 0.621E+01 -.751E+00   0.195E-01 -.246E-01 0.600E-02
   -.322E+02 -.670E+02 -.161E+03   0.357E+02 0.730E+02 0.162E+03   -.353E+01 -.621E+01 -.751E+00   0.195E-01 0.246E-01 0.600E-02
   -.866E+01 0.872E+02 0.746E+02   0.852E+01 -.953E+02 -.741E+02   0.272E+00 0.801E+01 -.489E+00   -.144E-01 -.196E-01 0.432E-01
   -.866E+01 -.872E+02 0.746E+02   0.852E+01 0.953E+02 -.741E+02   0.272E+00 -.801E+01 -.489E+00   -.144E-01 0.196E-01 0.432E-01
   0.608E+01 -.649E+01 0.143E+03   -.863E+01 0.762E+01 -.148E+03   0.261E+01 -.113E+01 0.527E+01   -.492E-01 -.401E-01 0.332E-01
   0.608E+01 0.649E+01 0.143E+03   -.863E+01 -.762E+01 -.148E+03   0.261E+01 0.113E+01 0.527E+01   -.492E-01 0.401E-01 0.332E-01
   -.196E+02 0.115E-13 0.379E+02   0.221E+02 -.200E-14 -.422E+02   -.272E+01 0.000E+00 0.421E+01   -.140E-02 0.178E-12 0.554E-01
   0.830E+02 0.595E-12 -.281E+02   -.911E+02 -.278E-15 0.271E+02   0.805E+01 0.000E+00 0.904E+00   0.817E-02 0.130E-12 0.543E-01
 -----------------------------------------------------------------------------------------------
   -.130E+02 0.789E-10 -.303E+03   -.341E-12 -.127E-12 0.500E-11   0.128E+02 0.000E+00 0.277E+03   0.230E+00 -.274E-11 0.257E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.24063      8.02780      2.51920        -0.186782      0.000000      0.017500
      4.76828      8.02780      5.07886         0.111269      0.000000      0.042701
      5.54015     12.94469      4.81638         0.019800     -0.022487      0.035933
      5.54015      3.11091      4.81638         0.019800      0.022487      0.035933
      0.11565      0.00000      5.03511         0.107626      0.000000     -0.012238
      3.70336      0.00000      2.60796        -0.035803      0.000000      0.022413
      2.79637      5.06062      2.66198        -0.039871      0.052736      0.038131
      2.79637     10.99498      2.66198        -0.039871     -0.052736      0.038131
      9.00422     11.96306      3.88417         0.045461     -0.229264     -0.305212
      9.00422      4.09254      3.88417         0.045461      0.229264     -0.305212
      1.20410     11.86152      8.63639         0.016004     -0.058535      0.176597
      1.20410      4.19408      8.63639         0.016004      0.058535      0.176597
      8.30721      0.00000      8.93488         0.070234      0.000000     -0.013807
      3.52668      8.02780      8.89190        -0.050131      0.000000      0.065642
      6.00796     12.24549      8.68052         0.018507      0.056402      0.214696
      6.00796      3.81011      8.68052         0.018507     -0.056402      0.214696
      8.46079     13.38013      7.18688         0.064175      0.104564     -0.160497
      8.46079      2.67547      7.18688         0.064175     -0.104564     -0.160497
      3.74254     10.71522      7.19095         0.033154      0.008545     -0.171406
      3.74254      5.34038      7.19095         0.033154     -0.008545     -0.171406
      9.49231      5.35198      1.07187        -0.243056      0.355498      0.130461
      9.49231     10.70362      1.07187        -0.243056     -0.355498      0.130461
      4.68242      2.76100      1.20566         0.069968     -0.112248      0.352047
      4.68242     13.29460      1.20566         0.069968      0.112248      0.352047
      1.53073      8.02780      5.24475        -0.013631      0.000000     -0.066164
      7.62216      8.02780      6.88400         0.109002      0.000000      0.140946
      2.80061     14.23673      5.88414        -0.047779     -0.015481      0.041143
      2.80061      1.81887      5.88414        -0.047779      0.015481      0.041143
      6.88709      0.00000      3.69737        -0.012642      0.000000      0.131563
      0.71428      0.00000      2.17677        -0.076641      0.000000      0.051693
      5.69396      6.11989      2.99520         0.090511     -0.058570      0.151695
      5.69396      9.93571      2.99520         0.090511      0.058570      0.151695
      4.33703     11.92885      7.83195         0.133610      0.058416      0.210802
      4.33703      4.12675      7.83195         0.133610     -0.058416      0.210802
      9.07353     12.15422      7.80650         0.111925     -0.006633      0.108568
      9.07353      3.90138      7.80650         0.111925      0.006633      0.108568
      7.02918     13.38881      7.56973        -0.200670     -0.025454     -0.057441
      7.02918      2.66679      7.56973        -0.200670      0.025454     -0.057441
      9.10446     14.58679      7.84263        -0.023584     -0.045430      0.038559
      9.10446      1.46881      7.84263        -0.023584      0.045430      0.038559
      4.37666      9.49992      7.84136        -0.039994     -0.007555      0.044024
      4.37666      6.55568      7.84136        -0.039994      0.007555      0.044024
      2.30510     10.71189      7.58219        -0.376749      0.046128      0.061929
      2.30510      5.34371      7.58219        -0.376749     -0.046128      0.061929
      8.61927     13.44830      5.75895         0.188132      0.019193     -0.137686
      8.61927      2.60730      5.75895         0.188132     -0.019193     -0.137686
      3.91774     10.69623      5.76709         0.117620      0.003722     -0.184127
      3.91774      5.35937      5.76709         0.117620     -0.003722     -0.184127
      1.68448      8.02780      8.12219         0.120617      0.000000      0.245881
      7.53600     10.86617      5.00695        -0.306449     -0.200627     -0.225612
      7.53600      5.18943      5.00695        -0.306449      0.200627     -0.225612
      1.95917     13.73605      8.57600        -0.181896     -0.174570      0.038879
      1.95917      2.31955      8.57600        -0.181896      0.174570      0.038879
      6.83138     10.39356      8.62113        -0.095602      0.050513     -0.059131
      6.83138      5.66204      8.62113        -0.095602     -0.050513     -0.059131
      0.76285     11.03174      5.18076        -0.039629      0.015194     -0.107510
      0.76285      5.02386      5.18076        -0.039629     -0.015194     -0.107510
      2.84238      8.02780      2.34847        -0.081801      0.000000      0.114360
      3.97841      3.91313      0.62828        -0.068253      0.213750     -0.233292
      3.97841     12.14247      0.62828        -0.068253     -0.213750     -0.233292
      8.68824      4.15243      0.79707         0.265441      0.223641     -0.172903
      8.68824     11.90317      0.79707         0.265441     -0.223641     -0.172903
      1.28439      5.20901      0.62721        -0.153908     -0.107794     -0.243532
      1.28439     10.84659      0.62721        -0.153908      0.107794     -0.243532
      8.89503      6.58046      0.50361         0.041476     -0.552185     -0.061086
      8.89503      9.47514      0.50361         0.041476      0.552185     -0.061086
      4.25329      1.50769      0.56078         0.024558      0.002711     -0.218427
      4.25329     14.54791      0.56078         0.024558     -0.002711     -0.218427
      6.15229      2.93399      1.00314        -0.026052      0.015371     -0.152307
      6.15229     13.12161      1.00314        -0.026052     -0.015371     -0.152307
      9.52273      5.55096      2.62217        -0.045318     -0.189046      0.100387
      9.52273     10.50464      2.62217        -0.045318      0.189046      0.100387
      4.37733      2.67535      2.69446        -0.061573      0.042289     -0.261684
      4.37733     13.38025      2.69446        -0.061573     -0.042289     -0.261684
      5.30730      8.02780     10.08487        -0.099392      0.000000      0.082176
      6.44648      0.00000      8.34496         0.085595      0.000000      0.295293
      0.60573      0.00000      9.97149        -0.185654      0.000000      0.242047
      0.84384      2.70020      3.52018         0.058296     -0.032990     -0.034124
      0.84384     13.35540      3.52018         0.058296      0.032990     -0.034124
      5.57758     13.55782     10.19435         0.158898     -0.134739     -0.092429
      5.57758      2.49778     10.19435         0.158898      0.134739     -0.092429
      0.62005     10.50036     10.06318         0.055620      0.026886     -0.061267
      0.62005      5.55524     10.06318         0.055620     -0.026886     -0.061267
      7.58203      2.98204      3.05824        -0.077523     -0.014494      0.152353
      7.58203     13.07356      3.05824        -0.077523      0.014494      0.152353
      5.51216      0.00000      6.14781         0.051013      0.000000     -0.084183
      1.57835      8.02780      7.09975        -0.069290      0.000000     -0.202045
      0.79524      8.02780      8.51403        -0.102509      0.000000      0.001395
      6.83132     10.53646      4.28487         0.339753      0.022403      0.261091
      6.83132      5.51914      4.28487         0.339753     -0.022403      0.261091
      7.82511     10.03737      5.44618         0.000951      0.165254     -0.076238
      7.82511      6.01823      5.44618         0.000951     -0.165254     -0.076238
      2.45188     13.86873      7.65827         0.039376     -0.051686      0.029732
      2.45188      2.18687      7.65827         0.039376      0.051686      0.029732
      1.11970     14.23160      8.36070         0.033026     -0.025722      0.126555
      1.11970      1.82400      8.36070         0.033026      0.025722      0.126555
      7.59992     10.17054      8.03756        -0.168796      0.066819      0.104955
      7.59992      5.88506      8.03756        -0.168796     -0.066819      0.104955
      6.11631      9.79399      8.25537         0.055270      0.161309      0.127175
      6.11631      6.26161      8.25537         0.055270     -0.161309      0.127175
      0.89458     10.05982      5.05666         0.061930     -0.020440     -0.009931
      0.89458      5.99578      5.05666         0.061930      0.020440     -0.009931
      1.20838     11.24884      6.01420         0.105131     -0.052542     -0.099998
      1.20838      4.80676      6.01420         0.105131      0.052542     -0.099998
      2.59667      8.02780      3.29474        -0.077551      0.000000     -0.037900
      3.81688      8.02780      2.31567         0.201205      0.000000     -0.109816
      5.44288      8.02780     11.05121        -0.070195      0.000000     -0.115293
      6.18951      8.02780      9.65310        -0.000047      0.000000      0.024303
      6.01405      0.00000      7.25194        -0.084762      0.000000      0.061264
      0.82985      0.00000     10.92222        -0.129552      0.000000     -0.129683
      5.67073      0.00000      8.92614        -0.076319      0.000000      0.129127
      1.45224      0.00000      9.47826         0.043293      0.000000      0.076597
      1.57330      2.47425      4.13627         0.019876      0.043378     -0.041620
      1.57330     13.58135      4.13627         0.019876     -0.043378     -0.041620
      0.75052      1.92278      2.88669         0.064791     -0.014231     -0.002387
      0.75052     14.13282      2.88669         0.064791      0.014231     -0.002387
      4.73457     13.72561     10.66282         0.013059     -0.086886     -0.035906
      4.73457      2.32999     10.66282         0.013059      0.086886     -0.035906
      6.07500     14.42696     10.19158         0.028978     -0.125473      0.061965
      6.07500      1.62864     10.19158         0.028978      0.125473      0.061965
      9.27845     10.31949     10.26833         0.080816      0.057396     -0.002947
      9.27845      5.73611     10.26833         0.080816     -0.057396     -0.002947
      1.09831      9.61993     10.16461         0.025084      0.200204      0.024792
      1.09831      6.43567     10.16461         0.025084     -0.200204      0.024792
      7.54757      2.00374      3.12401         0.122761     -0.080168      0.045406
      7.54757     14.05186      3.12401         0.122761      0.080168      0.045406
      7.10184      3.14650      2.15346         0.020714     -0.025434      0.102766
      7.10184     12.90910      2.15346         0.020714      0.025434      0.102766
      6.06335      0.00000      5.24675        -0.216033      0.000000     -0.089085
      4.53642      0.00000      6.03052         0.012946      0.000000     -0.028571
 -----------------------------------------------------------------------------------
    total drift:                                0.008788      0.000000     -0.058273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -660.8443767661 eV

  energy  without entropy=     -660.7546153134  energy(sigma->0) =     -660.79949604
 
 d Force = 0.1310677E+00[ 0.101E+00, 0.161E+00]  d Energy = 0.1310830E+00-0.153E-04
 d Force = 0.1817541E+03[ 0.182E+03, 0.181E+03]  d Ewald  = 0.1817546E+03-0.536E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.131083  1 .order   -0.131068   -0.161023   -0.101112
  (g-gl).g = 0.490E+00      g.g   = 0.508E+00  gl.gl    = 0.520E+00
 g(Force)  = 0.508E+00   g(Stress)= 0.000E+00 ortho     =-0.209E-01
 gamma     =   0.94284
 trial     =   0.32957
 opt step  =   0.88577  (harmonic =   0.88577) maximal distance =0.06386678
 next E    =  -660.929684   (d E  =  -0.21639)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1641214E+00  (-0.1384382E+02)
 number of electron     559.9999858 magnetization 
 augmentation part       34.6068611 magnetization 

  free energy =  -0.651316115157E+03  energy without entropy=  -0.651236224549E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9513257E+00  (-0.1155605E+01)
 number of electron     559.9999855 magnetization 
 augmentation part       34.1942816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2380
  0.2380

  free energy =  -0.652267440860E+03  energy without entropy=  -0.652231075738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1679868E+00  (-0.1013626E+01)
 number of electron     559.9999866 magnetization 
 augmentation part       34.2504711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2449
  0.3959  0.0939

  free energy =  -0.652099454030E+03  energy without entropy=  -0.652091014367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3104929E+00  (-0.7306386E+00)
 number of electron     559.9999858 magnetization 
 augmentation part       34.8685997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3702
  0.8697  0.1204  0.1204

  free energy =  -0.651788961128E+03  energy without entropy=  -0.651758560761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1825407E+00  (-0.1666748E+00)
 number of electron     559.9999860 magnetization 
 augmentation part       34.3518491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5730
  1.0292  1.0292  0.1167  0.1167

  free energy =  -0.651606420425E+03  energy without entropy=  -0.651530735464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4793667E-02  (-0.1006158E+00)
 number of electron     559.9999857 magnetization 
 augmentation part       34.6517566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7081
  1.8894  0.9996  0.4193  0.1161  0.1161

  free energy =  -0.651601626758E+03  energy without entropy=  -0.651527278918E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2299283E-02  (-0.2044453E-01)
 number of electron     559.9999857 magnetization 
 augmentation part       34.6100538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6480
  1.9434  0.9637  0.4406  0.1160  0.1160  0.3085

  free energy =  -0.651599327475E+03  energy without entropy=  -0.651526023568E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1938372E-01  (-0.3137121E-02)
 number of electron     559.9999858 magnetization 
 augmentation part       34.5681908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  2.1659  0.8533  0.5679  0.5679  0.1161  0.1161  0.2742

  free energy =  -0.651579943756E+03  energy without entropy=  -0.651494517903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.4572702E-02  (-0.1786005E-02)
 number of electron     559.9999858 magnetization 
 augmentation part       34.5185660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  2.3074  0.8499  0.8499  0.6490  0.4755  0.1161  0.1161  0.2467

  free energy =  -0.651575371054E+03  energy without entropy=  -0.651485928068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.8120241E-04  (-0.7747570E-03)
 number of electron     559.9999858 magnetization 
 augmentation part       34.5185660 magnetization 

  free energy =  -0.651575289851E+03  energy without entropy=  -0.651485685141E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3585       2 -39.1394       3 -38.6432       4 -38.6432       5 -39.1735
       6 -37.2696       7 -37.4051       8 -37.4051       9 -42.2945      10 -42.2945
      11 -45.4589      12 -45.4589      13 -45.1319      14 -45.2239      15 -45.4554
      16 -45.4554      17-100.6488      18-100.6488      19-100.5277      20-100.5277
      21 -96.4436      22 -96.4436      23 -96.3556      24 -96.3556      25 -97.8327
      26 -97.8545      27 -97.5328      28 -97.5328      29 -96.9902      30 -95.5640
      31 -96.0250      32 -96.0250      33 -80.3230      34 -80.3230      35 -80.5267
      36 -80.5267      37 -80.3966      38 -80.3966      39 -80.4755      40 -80.4755
      41 -80.3349      42 -80.3349      43 -80.4035      44 -80.4035      45 -79.6729
      46 -79.6729      47 -79.5981      48 -79.5981      49 -80.3130      50 -78.6370
      51 -78.6370      52 -80.4619      53 -80.4619      54 -81.1854      55 -81.1854
      56 -79.2687      57 -79.2687      58 -77.4777      59 -76.2805      60 -76.2805
      61 -76.2904      62 -76.2904      63 -76.3363      64 -76.3363      65 -76.3106
      66 -76.3106      67 -76.2167      68 -76.2167      69 -76.4787      70 -76.4787
      71 -76.5677      72 -76.5677      73 -76.0948      74 -76.0948      75 -81.7078
      76 -79.5995      77 -81.7584      78 -78.3524      79 -78.3524      80 -81.8621
      81 -81.8621      82 -81.6925      83 -81.6925      84 -77.5325      85 -77.5325
      86 -79.6694      87 -42.6836      88 -44.2118      89 -41.0219      90 -41.0219
      91 -42.6541      92 -42.6541      93 -42.7482      94 -42.7482      95 -44.0331
      96 -44.0331      97 -44.4361      98 -44.4361      99 -44.2167     100 -44.2167
     101 -42.6332     102 -42.6332     103 -43.4192     104 -43.4192     105 -41.6132
     106 -41.3671     107 -45.4392     108 -45.2451     109 -41.5461     110 -45.4852
     111 -43.9605     112 -45.3672     113 -42.1515     114 -42.1515     115 -41.1426
     116 -41.1426     117 -45.4528     118 -45.4528     119 -44.8487     120 -44.8487
     121 -45.2653     122 -45.2653     123 -44.4961     124 -44.4961     125 -41.4349
     126 -41.4349     127 -39.7843     128 -39.7843     129 -41.7258     130 -43.0852
 
 
 
 E-fermi :  -2.3494     XC(G=0):  -4.1919     alpha+bet : -3.1975

 Fermi energy:        -2.3493501987

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9043      2.00000
      2     -31.8782      2.00000
      3     -31.3906      2.00000
      4     -31.3905      2.00000
      5     -30.1554      2.00000
      6     -30.1550      2.00000
      7     -30.1101      2.00000
      8     -30.0254      2.00000
      9     -29.1217      2.00000
     10     -29.1153      2.00000
     11     -29.0070      2.00000
     12     -29.0012      2.00000
     13     -26.3820      2.00000
     14     -26.3490      2.00000
     15     -26.3447      2.00000
     16     -26.3012      2.00000
     17     -26.1214      2.00000
     18     -26.1173      2.00000
     19     -25.7314      2.00000
     20     -25.7270      2.00000
     21     -25.1778      2.00000
     22     -25.1708      2.00000
     23     -25.0289      2.00000
     24     -25.0148      2.00000
     25     -24.9948      2.00000
     26     -24.9947      2.00000
     27     -24.9477      2.00000
     28     -24.9197      2.00000
     29     -24.9032      2.00000
     30     -24.8991      2.00000
     31     -24.8974      2.00000
     32     -24.8892      2.00000
     33     -24.8227      2.00000
     34     -24.8125      2.00000
     35     -24.7555      2.00000
     36     -24.7064      2.00000
     37     -24.6771      2.00000
     38     -24.6738      2.00000
     39     -24.6541      2.00000
     40     -24.4645      2.00000
     41     -24.0046      2.00000
     42     -24.0016      2.00000
     43     -23.5372      2.00000
     44     -23.1629      2.00000
     45     -23.1617      2.00000
     46     -22.9124      2.00000
     47     -22.9098      2.00000
     48     -22.2201      2.00000
     49     -22.1849      2.00000
     50     -22.1815      2.00000
     51     -20.8761      2.00000
     52     -20.8750      2.00000
     53     -20.8185      2.00000
     54     -20.8004      2.00000
     55     -20.7912      2.00000
     56     -20.7800      2.00000
     57     -20.7410      2.00000
     58     -20.7403      2.00000
     59     -20.7116      2.00000
     60     -20.7063      2.00000
     61     -20.4898      2.00000
     62     -20.4868      2.00000
     63     -17.5132      2.00000
     64     -17.3094      2.00000
     65     -17.2209      2.00000
     66     -17.1152      2.00000
     67     -16.7526      2.00000
     68     -15.9208      2.00000
     69     -15.8453      2.00000
     70     -15.6627      2.00000
     71     -15.4647      2.00000
     72     -15.4374      2.00000
     73     -15.3729      2.00000
     74     -15.2616      2.00000
     75     -15.2497      2.00000
     76     -15.1681      2.00000
     77     -15.0274      2.00000
     78     -15.0272      2.00000
     79     -14.9903      2.00000
     80     -14.9469      2.00000
     81     -14.9242      2.00000
     82     -14.9101      2.00000
     83     -14.8812      2.00000
     84     -14.8536      2.00000
     85     -14.8448      2.00000
     86     -14.7386      2.00000
     87     -14.2168      2.00000
     88     -14.1832      2.00000
     89     -14.0819      2.00000
     90     -14.0593      2.00000
     91     -13.8584      2.00000
     92     -13.8186      2.00000
     93     -13.7155      2.00000
     94     -13.7145      2.00000
     95     -13.7066      2.00000
     96     -13.6998      2.00000
     97     -13.6785      2.00000
     98     -13.6654      2.00000
     99     -13.6537      2.00000
    100     -13.6140      2.00000
    101     -13.6016      2.00000
    102     -13.5819      2.00000
    103     -13.5309      2.00000
    104     -13.5302      2.00000
    105     -13.3274      2.00000
    106     -13.2792      2.00000
    107     -12.9828      2.00000
    108     -12.9504      2.00000
    109     -12.8777      2.00000
    110     -12.7793      2.00000
    111     -12.7281      2.00000
    112     -12.7073      2.00000
    113     -12.5842      2.00000
    114     -12.5097      2.00000
    115     -12.5032      2.00000
    116     -12.3686      2.00000
    117     -12.2463      2.00000
    118     -12.2129      2.00000
    119     -11.9934      2.00000
    120     -11.9582      2.00000
    121     -11.8978      2.00000
    122     -11.6800      2.00000
    123     -11.6387      2.00000
    124     -11.5581      2.00000
    125     -11.5280      2.00000
    126     -11.3365      2.00000
    127     -11.3182      2.00000
    128     -11.3013      2.00000
    129     -11.2669      2.00000
    130     -11.2360      2.00000
    131     -11.1686      2.00000
    132     -10.9904      2.00000
    133     -10.8978      2.00000
    134     -10.8840      2.00000
    135     -10.8800      2.00000
    136     -10.8494      2.00000
    137     -10.7952      2.00000
    138     -10.7592      2.00000
    139     -10.6104      2.00000
    140     -10.6084      2.00000
    141     -10.3833      2.00000
    142     -10.3754      2.00000
    143     -10.3323      2.00000
    144     -10.3184      2.00000
    145     -10.3122      2.00000
    146     -10.1470      2.00000
    147      -9.6488      2.00000
    148      -9.6420      2.00000
    149      -9.6167      2.00000
    150      -9.5742      2.00000
    151      -9.4705      2.00000
    152      -9.3842      2.00000
    153      -9.3823      2.00000
    154      -9.2535      2.00000
    155      -9.2506      2.00000
    156      -9.1298      2.00000
    157      -9.1135      2.00000
    158      -9.0931      2.00000
    159      -8.9625      2.00000
    160      -8.9163      2.00000
    161      -8.7906      2.00000
    162      -8.7516      2.00000
    163      -8.7289      2.00000
    164      -8.6897      2.00000
    165      -8.6657      2.00000
    166      -8.6614      2.00000
    167      -8.5490      2.00000
    168      -8.5165      2.00000
    169      -8.5062      2.00000
    170      -8.4901      2.00000
    171      -8.4527      2.00000
    172      -8.4385      2.00000
    173      -8.4340      2.00000
    174      -8.4077      2.00000
    175      -8.3808      2.00000
    176      -8.2951      2.00000
    177      -8.2770      2.00000
    178      -8.2604      2.00000
    179      -8.2074      2.00000
    180      -8.1642      2.00000
    181      -8.1580      2.00000
    182      -8.0807      2.00000
    183      -8.0597      2.00000
    184      -7.9647      2.00000
    185      -7.8897      2.00000
    186      -7.8869      2.00000
    187      -7.8399      2.00000
    188      -7.7524      2.00000
    189      -7.7281      2.00000
    190      -7.7028      2.00000
    191      -7.6926      2.00000
    192      -7.6617      2.00000
    193      -7.5622      2.00000
    194      -7.4740      2.00000
    195      -7.4500      2.00000
    196      -7.3918      2.00000
    197      -7.3354      2.00000
    198      -7.3309      2.00000
    199      -7.2586      2.00000
    200      -7.1993      2.00000
    201      -7.1655      2.00000
    202      -7.1533      2.00000
    203      -7.0655      2.00000
    204      -6.7757      2.00000
    205      -6.7259      2.00000
    206      -6.6207      2.00000
    207      -6.6069      2.00000
    208      -6.6037      2.00000
    209      -6.5685      2.00000
    210      -6.5356      2.00000
    211      -6.5154      2.00000
    212      -6.4984      2.00000
    213      -6.3886      2.00000
    214      -6.3741      2.00000
    215      -6.3360      2.00000
    216      -6.2867      2.00000
    217      -6.2600      2.00000
    218      -5.8631      2.00000
    219      -5.7759      2.00000
    220      -5.6824      2.00000
    221      -5.6352      2.00000
    222      -5.6248      2.00000
    223      -5.6096      2.00000
    224      -5.5742      2.00000
    225      -5.5490      2.00000
    226      -5.5069      2.00000
    227      -5.4948      2.00000
    228      -5.4815      2.00000
    229      -5.3993      2.00000
    230      -5.3390      2.00000
    231      -5.2861      2.00000
    232      -5.2047      2.00000
    233      -5.1879      2.00000
    234      -5.0786      2.00000
    235      -4.9806      2.00000
    236      -4.9675      2.00000
    237      -4.9210      2.00000
    238      -4.8540      2.00000
    239      -4.8253      2.00000
    240      -4.7997      2.00000
    241      -4.7756      2.00000
    242      -4.7241      2.00000
    243      -4.7074      2.00000
    244      -4.5656      2.00000
    245      -4.5619      2.00000
    246      -4.5495      2.00000
    247      -4.4882      2.00000
    248      -4.4632      2.00000
    249      -4.4300      2.00000
    250      -4.3973      2.00000
    251      -4.3785      2.00000
    252      -4.3265      2.00000
    253      -4.3160      2.00000
    254      -4.2691      2.00000
    255      -4.2141      2.00000
    256      -4.2064      2.00000
    257      -4.1883      2.00000
    258      -4.1739      2.00000
    259      -4.1296      2.00000
    260      -4.0588      2.00000
    261      -3.8723      2.00000
    262      -3.8293      2.00000
    263      -3.6989      2.00000
    264      -3.6609      2.00000
    265      -3.5556      2.00000
    266      -3.4509      2.00000
    267      -3.2645      2.00000
    268      -3.1584      2.00000
    269      -2.7275      2.00000
    270      -2.7040      2.00000
    271      -2.6552      2.00000
    272      -2.6364      2.00000
    273      -2.6309      2.00000
    274      -2.5713      2.00000
    275      -2.5643      2.00000
    276      -2.5311      2.00000
    277      -2.4818      1.99982
    278      -2.4793      1.99976
    279      -2.4124      1.92538
    280      -2.3494      1.00090
    281      -2.3452      0.90673
    282      -2.2802      0.05061
    283      -1.4430      0.00000
    284      -0.7882      0.00000
    285      -0.7398      0.00000
    286      -0.6783      0.00000
    287      -0.4184      0.00000
    288      -0.3318      0.00000
    289       0.0227      0.00000
    290       0.1480      0.00000
    291       0.2179      0.00000
    292       0.5320      0.00000
    293       0.5516      0.00000
    294       0.9320      0.00000
    295       0.9406      0.00000
    296       1.1100      0.00000
    297       1.1517      0.00000
    298       1.1919      0.00000
    299       1.3321      0.00000
    300       1.5910      0.00000
    301       1.5922      0.00000
    302       1.6507      0.00000
    303       1.7685      0.00000
    304       1.8154      0.00000
    305       1.8406      0.00000
    306       1.9136      0.00000
    307       1.9761      0.00000
    308       2.0097      0.00000
    309       2.0591      0.00000
    310       2.1022      0.00000
    311       2.2102      0.00000
    312       2.2346      0.00000
    313       2.3359      0.00000
    314       2.4233      0.00000
    315       2.4584      0.00000
    316       2.4740      0.00000
    317       2.5991      0.00000
    318       2.6457      0.00000
    319       2.6999      0.00000
    320       2.7223      0.00000
    321       2.7453      0.00000
    322       2.7882      0.00000
    323       2.8110      0.00000
    324       2.8280      0.00000
    325       2.9000      0.00000
    326       2.9437      0.00000
    327       2.9869      0.00000
    328       3.0037      0.00000
    329       3.0159      0.00000
    330       3.0765      0.00000
    331       3.0913      0.00000
    332       3.1544      0.00000
    333       3.1859      0.00000
    334       3.1905      0.00000
    335       3.2468      0.00000
    336       3.3090      0.00000
    337       3.3181      0.00000
    338       3.3197      0.00000
    339       3.3690      0.00000
    340       3.4649      0.00000
    341       3.5087      0.00000
    342       3.5226      0.00000
    343       3.5728      0.00000
    344       3.5976      0.00000
    345       3.6272      0.00000
    346       3.6357      0.00000
    347       3.7208      0.00000
    348       3.7660      0.00000
    349       3.8239      0.00000
    350       3.8963      0.00000
    351       3.9765      0.00000
    352       4.0224      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9043      2.00000
      2     -31.8782      2.00000
      3     -31.3906      2.00000
      4     -31.3905      2.00000
      5     -30.1554      2.00000
      6     -30.1550      2.00000
      7     -30.1101      2.00000
      8     -30.0254      2.00000
      9     -29.1214      2.00000
     10     -29.1150      2.00000
     11     -29.0074      2.00000
     12     -29.0016      2.00000
     13     -26.3820      2.00000
     14     -26.3491      2.00000
     15     -26.3447      2.00000
     16     -26.3013      2.00000
     17     -26.1217      2.00000
     18     -26.1176      2.00000
     19     -25.7312      2.00000
     20     -25.7268      2.00000
     21     -25.1801      2.00000
     22     -25.1728      2.00000
     23     -25.0222      2.00000
     24     -25.0089      2.00000
     25     -24.9948      2.00000
     26     -24.9947      2.00000
     27     -24.9561      2.00000
     28     -24.9272      2.00000
     29     -24.8991      2.00000
     30     -24.8975      2.00000
     31     -24.8837      2.00000
     32     -24.8737      2.00000
     33     -24.8376      2.00000
     34     -24.8242      2.00000
     35     -24.7566      2.00000
     36     -24.7064      2.00000
     37     -24.6772      2.00000
     38     -24.6734      2.00000
     39     -24.6543      2.00000
     40     -24.4644      2.00000
     41     -24.0045      2.00000
     42     -24.0014      2.00000
     43     -23.5373      2.00000
     44     -23.1629      2.00000
     45     -23.1617      2.00000
     46     -22.9126      2.00000
     47     -22.9100      2.00000
     48     -22.2202      2.00000
     49     -22.1846      2.00000
     50     -22.1811      2.00000
     51     -20.8759      2.00000
     52     -20.8748      2.00000
     53     -20.8186      2.00000
     54     -20.8010      2.00000
     55     -20.7931      2.00000
     56     -20.7790      2.00000
     57     -20.7420      2.00000
     58     -20.7407      2.00000
     59     -20.7105      2.00000
     60     -20.7057      2.00000
     61     -20.4896      2.00000
     62     -20.4866      2.00000
     63     -17.5159      2.00000
     64     -17.3061      2.00000
     65     -17.2185      2.00000
     66     -17.1151      2.00000
     67     -16.7569      2.00000
     68     -15.9207      2.00000
     69     -15.8451      2.00000
     70     -15.6619      2.00000
     71     -15.4644      2.00000
     72     -15.4384      2.00000
     73     -15.3704      2.00000
     74     -15.2583      2.00000
     75     -15.2479      2.00000
     76     -15.1487      2.00000
     77     -15.0435      2.00000
     78     -15.0141      2.00000
     79     -14.9912      2.00000
     80     -14.9491      2.00000
     81     -14.9221      2.00000
     82     -14.9023      2.00000
     83     -14.8903      2.00000
     84     -14.8524      2.00000
     85     -14.8353      2.00000
     86     -14.7759      2.00000
     87     -14.2071      2.00000
     88     -14.1969      2.00000
     89     -14.0836      2.00000
     90     -14.0613      2.00000
     91     -13.8620      2.00000
     92     -13.8301      2.00000
     93     -13.7167      2.00000
     94     -13.7124      2.00000
     95     -13.7100      2.00000
     96     -13.7000      2.00000
     97     -13.6786      2.00000
     98     -13.6649      2.00000
     99     -13.6611      2.00000
    100     -13.6056      2.00000
    101     -13.6013      2.00000
    102     -13.5819      2.00000
    103     -13.5323      2.00000
    104     -13.5302      2.00000
    105     -13.3120      2.00000
    106     -13.2820      2.00000
    107     -12.9758      2.00000
    108     -12.8954      2.00000
    109     -12.8696      2.00000
    110     -12.7783      2.00000
    111     -12.7246      2.00000
    112     -12.6994      2.00000
    113     -12.5754      2.00000
    114     -12.5504      2.00000
    115     -12.5163      2.00000
    116     -12.3548      2.00000
    117     -12.2882      2.00000
    118     -12.2091      2.00000
    119     -11.9912      2.00000
    120     -11.9676      2.00000
    121     -11.9043      2.00000
    122     -11.6833      2.00000
    123     -11.6376      2.00000
    124     -11.5506      2.00000
    125     -11.5274      2.00000
    126     -11.3401      2.00000
    127     -11.3239      2.00000
    128     -11.2960      2.00000
    129     -11.2608      2.00000
    130     -11.2363      2.00000
    131     -11.1673      2.00000
    132     -10.9940      2.00000
    133     -10.8973      2.00000
    134     -10.8791      2.00000
    135     -10.8760      2.00000
    136     -10.8471      2.00000
    137     -10.7908      2.00000
    138     -10.7265      2.00000
    139     -10.6022      2.00000
    140     -10.5894      2.00000
    141     -10.4169      2.00000
    142     -10.3802      2.00000
    143     -10.3602      2.00000
    144     -10.3342      2.00000
    145     -10.3185      2.00000
    146     -10.1474      2.00000
    147      -9.6283      2.00000
    148      -9.5949      2.00000
    149      -9.5571      2.00000
    150      -9.5141      2.00000
    151      -9.4950      2.00000
    152      -9.4624      2.00000
    153      -9.4409      2.00000
    154      -9.3795      2.00000
    155      -9.1961      2.00000
    156      -9.1452      2.00000
    157      -9.0883      2.00000
    158      -9.0431      2.00000
    159      -8.9360      2.00000
    160      -8.8816      2.00000
    161      -8.7936      2.00000
    162      -8.7555      2.00000
    163      -8.7051      2.00000
    164      -8.6958      2.00000
    165      -8.6518      2.00000
    166      -8.6294      2.00000
    167      -8.6107      2.00000
    168      -8.5923      2.00000
    169      -8.5587      2.00000
    170      -8.5208      2.00000
    171      -8.4521      2.00000
    172      -8.4266      2.00000
    173      -8.4084      2.00000
    174      -8.4013      2.00000
    175      -8.3522      2.00000
    176      -8.3233      2.00000
    177      -8.2963      2.00000
    178      -8.2503      2.00000
    179      -8.1978      2.00000
    180      -8.1721      2.00000
    181      -8.1409      2.00000
    182      -8.0522      2.00000
    183      -8.0048      2.00000
    184      -7.9901      2.00000
    185      -7.8908      2.00000
    186      -7.8775      2.00000
    187      -7.8490      2.00000
    188      -7.7616      2.00000
    189      -7.7312      2.00000
    190      -7.7141      2.00000
    191      -7.6483      2.00000
    192      -7.6224      2.00000
    193      -7.5377      2.00000
    194      -7.5266      2.00000
    195      -7.4516      2.00000
    196      -7.4227      2.00000
    197      -7.3242      2.00000
    198      -7.2781      2.00000
    199      -7.2409      2.00000
    200      -7.2029      2.00000
    201      -7.1735      2.00000
    202      -7.1614      2.00000
    203      -7.1185      2.00000
    204      -6.7725      2.00000
    205      -6.7424      2.00000
    206      -6.6384      2.00000
    207      -6.6081      2.00000
    208      -6.5941      2.00000
    209      -6.5842      2.00000
    210      -6.5630      2.00000
    211      -6.5079      2.00000
    212      -6.4965      2.00000
    213      -6.3758      2.00000
    214      -6.3495      2.00000
    215      -6.3215      2.00000
    216      -6.2639      2.00000
    217      -6.2343      2.00000
    218      -5.8853      2.00000
    219      -5.8047      2.00000
    220      -5.6924      2.00000
    221      -5.6467      2.00000
    222      -5.6368      2.00000
    223      -5.5989      2.00000
    224      -5.5572      2.00000
    225      -5.5327      2.00000
    226      -5.5038      2.00000
    227      -5.4820      2.00000
    228      -5.4704      2.00000
    229      -5.3942      2.00000
    230      -5.3122      2.00000
    231      -5.2702      2.00000
    232      -5.2510      2.00000
    233      -5.2114      2.00000
    234      -5.0957      2.00000
    235      -4.9567      2.00000
    236      -4.9465      2.00000
    237      -4.8879      2.00000
    238      -4.8531      2.00000
    239      -4.8129      2.00000
    240      -4.7944      2.00000
    241      -4.7852      2.00000
    242      -4.7209      2.00000
    243      -4.6978      2.00000
    244      -4.5751      2.00000
    245      -4.5669      2.00000
    246      -4.5482      2.00000
    247      -4.5090      2.00000
    248      -4.4569      2.00000
    249      -4.4516      2.00000
    250      -4.4410      2.00000
    251      -4.3492      2.00000
    252      -4.3428      2.00000
    253      -4.3274      2.00000
    254      -4.2663      2.00000
    255      -4.2649      2.00000
    256      -4.2146      2.00000
    257      -4.1827      2.00000
    258      -4.1742      2.00000
    259      -4.1289      2.00000
    260      -4.0646      2.00000
    261      -3.8815      2.00000
    262      -3.8250      2.00000
    263      -3.7064      2.00000
    264      -3.6643      2.00000
    265      -3.5511      2.00000
    266      -3.4506      2.00000
    267      -3.2612      2.00000
    268      -3.1862      2.00000
    269      -2.7291      2.00000
    270      -2.7058      2.00000
    271      -2.6577      2.00000
    272      -2.6342      2.00000
    273      -2.5564      2.00000
    274      -2.5515      2.00000
    275      -2.4822      1.99983
    276      -2.4613      1.99845
    277      -2.4506      1.99580
    278      -2.4167      1.94339
    279      -2.3653      1.34868
    280      -2.3582      1.19735
    281      -2.3418      0.83043
    282      -2.3405      0.80287
    283      -1.4797      0.00000
    284      -1.4454      0.00000
    285      -1.0917      0.00000
    286      -1.0122      0.00000
    287       0.1058      0.00000
    288       0.1401      0.00000
    289       0.4052      0.00000
    290       0.4153      0.00000
    291       0.4825      0.00000
    292       0.4973      0.00000
    293       0.6088      0.00000
    294       0.6833      0.00000
    295       1.0286      0.00000
    296       1.0898      0.00000
    297       1.1437      0.00000
    298       1.2448      0.00000
    299       1.2460      0.00000
    300       1.3956      0.00000
    301       1.5316      0.00000
    302       1.6583      0.00000
    303       1.7319      0.00000
    304       1.7741      0.00000
    305       1.8431      0.00000
    306       2.0321      0.00000
    307       2.0457      0.00000
    308       2.1089      0.00000
    309       2.1180      0.00000
    310       2.2085      0.00000
    311       2.2274      0.00000
    312       2.2765      0.00000
    313       2.3002      0.00000
    314       2.4124      0.00000
    315       2.4169      0.00000
    316       2.4722      0.00000
    317       2.5280      0.00000
    318       2.6041      0.00000
    319       2.6109      0.00000
    320       2.6817      0.00000
    321       2.6910      0.00000
    322       2.7493      0.00000
    323       2.7738      0.00000
    324       2.7748      0.00000
    325       2.8194      0.00000
    326       2.8730      0.00000
    327       2.9158      0.00000
    328       3.0180      0.00000
    329       3.0705      0.00000
    330       3.1206      0.00000
    331       3.1212      0.00000
    332       3.1928      0.00000
    333       3.2132      0.00000
    334       3.2469      0.00000
    335       3.2595      0.00000
    336       3.2994      0.00000
    337       3.3460      0.00000
    338       3.3840      0.00000
    339       3.3857      0.00000
    340       3.4584      0.00000
    341       3.4681      0.00000
    342       3.4789      0.00000
    343       3.5200      0.00000
    344       3.5263      0.00000
    345       3.5828      0.00000
    346       3.6421      0.00000
    347       3.6698      0.00000
    348       3.7067      0.00000
    349       3.7710      0.00000
    350       3.8545      0.00000
    351       3.8652      0.00000
    352       3.9287      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.672  -0.285  -0.000  -0.007  -0.001  -0.000  -0.007  -0.001
 -0.285  -1.871  -0.000  -0.011   0.001  -0.000  -0.011   0.001
 -0.000  -0.000 -17.278   0.000   0.000 -17.013   0.000   0.000
 -0.007  -0.011   0.000 -17.287  -0.005   0.000 -17.022  -0.005
 -0.001   0.001   0.000  -0.005 -17.289   0.000  -0.005 -17.023
 -0.000  -0.000 -17.013   0.000   0.000 -16.745   0.000   0.000
 -0.007  -0.011   0.000 -17.022  -0.005   0.000 -16.754  -0.004
 -0.001   0.001   0.000  -0.005 -17.023   0.000  -0.004 -16.755
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.009  -0.000   0.000  -0.009  -0.000   0.000
 -0.002  -0.000   0.000  -0.011   0.000   0.000  -0.011   0.000
 -0.004  -0.001   0.000  -0.000  -0.009   0.000  -0.000  -0.009
 -0.004  -0.001   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.002   0.000  -0.168   0.017   0.000   0.171  -0.017   0.000   0.000   0.001   0.003   0.003
 -0.002   0.282   0.000   0.436  -0.082   0.000  -0.335   0.069   0.000   0.000   0.002  -0.020  -0.016
  0.000   0.000   4.277   0.000   0.000  -2.217   0.000   0.000  -0.051   0.102   0.000   0.000   0.000
 -0.168   0.436   0.000   3.554  -0.652   0.000  -1.609   0.586   0.000   0.000   0.113  -0.062  -0.035
  0.017  -0.082   0.000  -0.652   3.081   0.000   0.586  -1.157   0.000   0.000  -0.026   0.025   0.041
  0.000   0.000  -2.217   0.000   0.000   2.172   0.000   0.000   0.044  -0.077   0.000   0.000   0.000
  0.171  -0.335   0.000  -1.609   0.586   0.000   1.673  -0.522   0.000   0.000  -0.082   0.054   0.032
 -0.017   0.069   0.000   0.586  -1.157   0.000  -0.522   1.242   0.000   0.000   0.024  -0.008  -0.037
  0.000   0.000  -0.051   0.000   0.000   0.044   0.000   0.000   0.010  -0.003   0.000   0.000   0.000
  0.000   0.000   0.102   0.000   0.000  -0.077   0.000   0.000  -0.003   0.015   0.000   0.000   0.000
  0.001   0.002   0.000   0.113  -0.026   0.000  -0.082   0.024   0.000   0.000   0.008  -0.003  -0.000
  0.003  -0.020   0.000  -0.062   0.025   0.000   0.054  -0.008   0.000   0.000  -0.003   0.005  -0.000
  0.003  -0.016   0.000  -0.035   0.041   0.000   0.032  -0.037   0.000   0.000  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193473
  Edisp (eV):   -9.35104

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  110168.42543109843.07234************     0.00000    -0.00000   318.68397
  Hartree119219.74652119211.92808************    -0.00000    -0.00000   268.29063
  E(xc)   -2502.94747 -2504.74637 -2501.51830    -0.00000    -0.00000     1.01391
  Local  ************************222414.36369    -0.00000     0.00000  -577.92736
  n-local  -660.13689  -666.42306  -678.20883    -0.00000     0.00000    -3.60327
  augment   148.85849   158.95713   159.80609    -0.00000     0.00000    -0.47660
  Kinetic 10148.87347 10288.98925 10260.18778     0.00000    -0.00001    -7.05525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.03579   -10.57409    -8.11324    -0.00000     0.00000    -0.02788
  -------------------------------------------------------------------------------------
  Total      10.99087     6.57900     7.37398     0.00000     0.00000    -1.10186
  in kB       4.77930     2.86083     3.20652     0.00000     0.00000    -0.47914
  external pressure =        3.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+03 0.438E-11 0.665E+03   -.125E+03 -.141E-13 -.669E+03   -.457E+00 0.000E+00 0.429E+01   0.569E-01 -.173E-11 -.128E+00
   -.747E+02 0.113E-12 0.913E+02   0.758E+02 -.699E-14 -.942E+02   -.902E+00 0.000E+00 0.286E+01   -.233E-01 -.916E-12 -.445E-01
   0.580E+02 -.496E+02 0.349E+02   -.586E+02 0.497E+02 -.393E+02   0.548E+00 -.304E-01 0.435E+01   0.165E-01 -.967E-01 0.258E-02
   0.580E+02 0.496E+02 0.349E+02   -.586E+02 -.497E+02 -.393E+02   0.548E+00 0.304E-01 0.435E+01   0.165E-01 0.967E-01 0.258E-02
   -.753E+02 -.193E-11 0.853E+02   0.755E+02 0.155E-13 -.886E+02   -.181E+00 0.000E+00 0.320E+01   0.165E-01 -.177E-13 -.144E-01
   0.947E+02 0.198E-11 0.659E+03   -.946E+02 -.444E-13 -.664E+03   -.906E-01 0.000E+00 0.434E+01   -.730E-01 0.114E-11 0.124E+00
   -.546E+02 -.815E+02 0.693E+03   0.551E+02 0.808E+02 -.698E+03   -.250E+00 0.520E+00 0.427E+01   -.141E+00 0.163E+00 -.419E-01
   -.546E+02 0.815E+02 0.693E+03   0.551E+02 -.808E+02 -.698E+03   -.250E+00 -.520E+00 0.427E+01   -.141E+00 -.163E+00 -.419E-01
   0.936E+00 -.149E+01 0.804E+02   -.729E+00 0.115E+01 -.825E+02   -.248E+00 0.295E+00 0.199E+01   0.609E-02 -.268E-01 -.194E-01
   0.936E+00 0.149E+01 0.804E+02   -.729E+00 -.115E+01 -.825E+02   -.248E+00 -.295E+00 0.199E+01   0.609E-02 0.268E-01 -.194E-01
   -.472E+01 -.201E+00 -.269E+03   0.462E+01 0.155E+00 0.267E+03   0.160E+00 0.130E+00 0.231E+01   0.413E-02 -.147E-01 -.162E-01
   -.472E+01 0.201E+00 -.269E+03   0.462E+01 -.155E+00 0.267E+03   0.160E+00 -.130E+00 0.231E+01   0.413E-02 0.147E-01 -.162E-01
   0.107E+02 0.604E-13 -.301E+03   -.117E+02 -.316E-14 0.299E+03   0.119E+01 0.000E+00 0.258E+01   0.111E-01 0.120E-12 -.159E-01
   0.225E+02 0.462E-13 -.298E+03   -.225E+02 0.187E-13 0.296E+03   -.941E-01 0.000E+00 0.225E+01   -.808E-02 -.661E-13 -.118E-01
   0.213E+01 0.249E+01 -.272E+03   -.255E+01 -.203E+01 0.269E+03   0.378E+00 -.613E+00 0.282E+01   -.307E-02 -.146E-01 -.175E-01
   0.213E+01 -.249E+01 -.272E+03   -.255E+01 0.203E+01 0.269E+03   0.378E+00 0.613E+00 0.282E+01   -.307E-02 0.146E-01 -.175E-01
   -.116E+02 0.916E+01 -.448E+03   0.110E+02 -.926E+01 0.441E+03   0.662E+00 0.408E+00 0.559E+01   0.968E-02 -.437E-01 -.368E-01
   -.116E+02 -.916E+01 -.448E+03   0.110E+02 0.926E+01 0.441E+03   0.662E+00 -.408E+00 0.559E+01   0.968E-02 0.437E-01 -.368E-01
   -.952E+00 -.101E+02 -.442E+03   0.177E+01 0.109E+02 0.435E+03   -.637E+00 -.873E+00 0.756E+01   -.210E-01 -.429E-01 -.481E-01
   -.952E+00 0.101E+02 -.442E+03   0.177E+01 -.109E+02 0.435E+03   -.637E+00 0.873E+00 0.756E+01   -.210E-01 0.429E-01 -.481E-01
   0.836E+01 0.952E+01 0.802E+03   -.879E+01 -.105E+02 -.807E+03   0.217E-01 0.106E+01 0.447E+01   0.253E-01 0.278E-01 -.618E-01
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 -----------------------------------------------------------------------------------------------
   -.133E+02 0.723E-11 -.266E+03   0.853E-13 -.123E-12 0.302E-11   0.129E+02 0.000E+00 0.268E+03   0.382E+00 0.238E-11 -.244E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.21515      8.02780      2.48964        -0.216299      0.000000      0.063879
      4.77794      8.02780      5.08331         0.118707      0.000000      0.023096
      5.53682     12.93906      4.80748         0.017685     -0.000146     -0.013568
      5.53682      3.11654      4.80748         0.017685      0.000146     -0.013568
      0.12835      0.00000      5.04289         0.099082      0.000000     -0.051835
      3.70065      0.00000      2.59458        -0.024415      0.000000     -0.006357
      2.79280      5.07473      2.64552         0.015933      0.020175      0.046414
      2.79280     10.98087      2.64552         0.015933     -0.020175      0.046414
      9.01243     11.95279      3.85463        -0.050895     -0.063107     -0.203312
      9.01243      4.10281      3.85463        -0.050895      0.063107     -0.203312
      1.19332     11.84353      8.61826         0.072429      0.019486      0.313984
      1.19332      4.21207      8.61826         0.072429     -0.019486      0.313984
      8.30661      0.00000      8.91587         0.104727      0.000000      0.188010
      3.52976      8.02780      8.87999        -0.151668      0.000000      0.160393
      6.00899     12.27627      8.66332        -0.039749     -0.163720      0.281514
      6.00899      3.77933      8.66332        -0.039749      0.163720      0.281514
      8.46283     13.38376      7.18996         0.042458      0.279533     -0.993370
      8.46283      2.67184      7.18996         0.042458     -0.279533     -0.993370
      3.73849     10.71386      7.19117         0.159506     -0.121721      0.055249
      3.73849      5.34174      7.19117         0.159506      0.121721      0.055249
      9.49343      5.35774      1.07097        -0.389162      0.057887     -0.449396
      9.49343     10.69786      1.07097        -0.389162     -0.057887     -0.449396
      4.68226      2.76385      1.19768         0.120461     -0.126490      0.385389
      4.68226     13.29175      1.19768         0.120461      0.126490      0.385389
      1.53354      8.02780      5.22876        -0.021152      0.000000      0.008436
      7.62480      8.02780      6.92411         0.122657      0.000000      0.128827
      2.80139     14.23662      5.89022        -0.047457     -0.023796      0.068323
      2.80139      1.81898      5.89022        -0.047457      0.023796      0.068323
      6.88497      0.00000      3.71240        -0.003944      0.000000      0.116231
      0.71184      0.00000      2.16396        -0.095247      0.000000      0.103385
      5.69835      6.10808      2.99910         0.053914     -0.019873      0.134333
      5.69835      9.94752      2.99910         0.053914      0.019873      0.134333
      4.32758     11.93109      7.83890         0.004286     -0.100087      0.178599
      4.32758      4.12451      7.83890         0.004286      0.100087      0.178599
      9.06287     12.15720      7.81292         0.084140     -0.051753      0.148465
      9.06287      3.89840      7.81292         0.084140      0.051753      0.148465
      7.02365     13.40129      7.54480        -0.127660      0.003625     -0.019449
      7.02365      2.65431      7.54480        -0.127660     -0.003625     -0.019449
      9.10321     14.59101      7.84873         0.010238     -0.179745      0.028542
      9.10321      1.46459      7.84873         0.010238      0.179745      0.028542
      4.38094      9.49226      7.83978        -0.181623      0.297019     -0.037723
      4.38094      6.56334      7.83978        -0.181623     -0.297019     -0.037723
      2.29287     10.69771      7.57070        -0.069988      0.049530     -0.023874
      2.29287      5.35789      7.57070        -0.069988     -0.049530     -0.023874
      8.63307     13.45409      5.75351         0.188422     -0.020137      0.441260
      8.63307      2.60151      5.75351         0.188422      0.020137      0.441260
      3.92967     10.69387      5.77126         0.066094      0.045053     -0.292514
      3.92967      5.36173      5.77126         0.066094     -0.045053     -0.292514
      1.68019      8.02780      8.12177        -0.268768      0.000000      0.160718
      7.53315     10.87001      5.01206        -0.093890     -0.060864     -0.125953
      7.53315      5.18559      5.01206        -0.093890      0.060864     -0.125953
      1.95698     13.72106      8.58819        -0.255699     -0.181045      0.079305
      1.95698      2.33454      8.58819        -0.255699      0.181045      0.079305
      6.83129     10.41267      8.62991        -0.232618     -0.099492     -0.214155
      6.83129      5.64293      8.62991        -0.232618      0.099492     -0.214155
      0.76003     11.03327      5.17013        -0.055841     -0.095676     -0.168752
      0.76003      5.02233      5.17013        -0.055841      0.095676     -0.168752
      2.84140      8.02780      2.35397        -0.090714      0.000000      0.115820
      3.98766      3.92267      0.62363        -0.028682      0.181191     -0.277775
      3.98766     12.13293      0.62363        -0.028682     -0.181191     -0.277775
      8.68713      4.15079      0.80558         0.321941      0.218455     -0.227209
      8.68713     11.90481      0.80558         0.321941     -0.218455     -0.227209
      1.28200      5.21288      0.61154        -0.185821     -0.068893     -0.208510
      1.28200     10.84272      0.61154        -0.185821      0.068893     -0.208510
      8.87541      6.57107      0.49527         0.047310     -0.391030     -0.146641
      8.87541      9.48453      0.49527         0.047310      0.391030     -0.146641
      4.25999      1.51061      0.54552         0.082866      0.116295     -0.174589
      4.25999     14.54499      0.54552         0.082866     -0.116295     -0.174589
      6.16049      2.93611      1.01751        -0.247523     -0.017711     -0.203084
      6.16049     13.11949      1.01751        -0.247523      0.017711     -0.203084
      9.51945      5.55517      2.60186         0.080707     -0.007694      0.647931
      9.51945     10.50043      2.60186         0.080707      0.007694      0.647931
      4.35511      2.67569      2.68307        -0.000814      0.024036     -0.236768
      4.35511     13.37991      2.68307        -0.000814     -0.024036     -0.236768
      5.28903      8.02780     10.08473        -0.019289      0.000000      0.099053
      6.45665      0.00000      8.35958        -0.653579      0.000000      0.402272
      0.58678      0.00000      9.98149        -0.102520      0.000000      0.154439
      0.85199      2.70239      3.51958        -0.007640     -0.125584     -0.168737
      0.85199     13.35321      3.51958        -0.007640      0.125584     -0.168737
      5.61019     13.53363     10.22348        -0.016872     -0.099778     -0.047603
      5.61019      2.52197     10.22348        -0.016872      0.099778     -0.047603
      0.64153     10.52239     10.09368        -0.055547     -0.122854     -0.084192
      0.64153      5.53321     10.09368        -0.055547      0.122854     -0.084192
      7.58185      2.97836      3.05560        -0.007138      0.094440      0.226378
      7.58185     13.07724      3.05560        -0.007138     -0.094440      0.226378
      5.50910      0.00000      6.15250        -0.228426      0.000000      0.094102
      1.57922      8.02780      7.09127        -0.091183      0.000000      0.035098
      0.78150      8.02780      8.51824         0.310147      0.000000     -0.191847
      6.84032     10.53512      4.29949         0.162992     -0.017291      0.097469
      6.84032      5.52048      4.29949         0.162992      0.017291      0.097469
      7.83638     10.04757      5.44748         0.030689      0.074154     -0.009506
      7.83638      6.00803      5.44748         0.030689     -0.074154     -0.009506
      2.44831     13.86278      7.67625         0.052069     -0.039740     -0.032285
      2.44831      2.19282      7.67625         0.052069      0.039740     -0.032285
      1.11740     14.22274      8.38632         0.082091     -0.034712      0.109349
      1.11740      1.83286      8.38632         0.082091      0.034712      0.109349
      7.59479     10.16905      8.04451        -0.206705      0.105693      0.157587
      7.59479      5.88655      8.04451        -0.206705     -0.105693      0.157587
      6.11206      9.80419      8.27021         0.174535      0.323195      0.223917
      6.11206      6.25141      8.27021         0.174535     -0.323195      0.223917
      0.89760     10.06136      5.05190         0.039891     -0.040836     -0.053540
      0.89760      5.99424      5.05190         0.039891      0.040836     -0.053540
      1.21292     11.24618      5.99817         0.151379      0.039335     -0.010320
      1.21292      4.80942      5.99817         0.151379     -0.039335     -0.010320
      2.59771      8.02780      3.30285         0.014895      0.000000     -0.124919
      3.81613      8.02780      2.30324         0.138277      0.000000     -0.037704
      5.43362      8.02780     11.04853        -0.126435      0.000000     -0.033003
      6.17350      8.02780      9.65881         0.023776      0.000000     -0.055904
      6.00331      0.00000      7.25272        -0.012744      0.000000     -0.002841
      0.81540      0.00000     10.92844        -0.182813      0.000000      0.050948
      5.66201      0.00000      8.93592         0.406049      0.000000     -0.117021
      1.44151      0.00000      9.50284         0.040408      0.000000     -0.022565
      1.57861      2.48131      4.14098         0.010782      0.014737     -0.074384
      1.57861     13.57429      4.14098         0.010782     -0.014737     -0.074384
      0.75091      1.91879      2.88616         0.129597      0.104222      0.122699
      0.75091     14.13681      2.88616         0.129597     -0.104222      0.122699
      4.74747     13.71240     10.65467         0.005121     -0.168202     -0.045346
      4.74747      2.34320     10.65467         0.005121      0.168202     -0.045346
      6.07055     14.41955     10.20529         0.185611     -0.010045      0.032014
      6.07055      1.63605     10.20529         0.185611      0.010045      0.032014
      9.29319     10.32903     10.26516         0.119434      0.116264      0.000868
      9.29319      5.72657     10.26516         0.119434     -0.116264      0.000868
      1.10054      9.62556     10.16666         0.071834      0.252277      0.027395
      1.10054      6.43004     10.16666         0.071834     -0.252277      0.027395
      7.56289      2.00147      3.12422         0.102003     -0.115081      0.026459
      7.56289     14.05413      3.12422         0.102003      0.115081      0.026459
      7.09277      3.14234      2.15025         0.014182     -0.077296      0.127398
      7.09277     12.91326      2.15025         0.014182      0.077296      0.127398
      6.06058      0.00000      5.25041        -0.148799      0.000000     -0.121161
      4.52727      0.00000      6.03290         0.260723      0.000000      0.023874
 -----------------------------------------------------------------------------------
    total drift:                               -0.015424      0.000000     -0.017093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -660.9263340659 eV

  energy  without entropy=     -660.8367293558  energy(sigma->0) =     -660.88153171
 
 d Force = 0.8235160E-01[-0.594E-02, 0.171E+00]  d Energy = 0.8195730E-01 0.394E-03
 d Force = 0.3098906E+03[ 0.312E+03, 0.308E+03]  d Ewald  = 0.3098950E+03-0.440E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1419154E-01  (-0.7622535E+01)
 number of electron     559.9999847 magnetization 
 augmentation part       34.5678830 magnetization 

  free energy =  -0.651561179509E+03  energy without entropy=  -0.651477747559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1774917E+01  (-0.1879018E+01)
 number of electron     559.9999862 magnetization 
 augmentation part       34.2155147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2223
  0.2223

  free energy =  -0.653336096417E+03  energy without entropy=  -0.653336094239E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1508829E+01  (-0.6914711E+00)
 number of electron     559.9999848 magnetization 
 augmentation part       34.8514274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3019
  0.4211  0.1828

  free energy =  -0.651827267385E+03  energy without entropy=  -0.651796960342E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2080430E+00  (-0.7149879E+00)
 number of electron     559.9999845 magnetization 
 augmentation part       34.2030542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4282
  1.0161  0.1397  0.1289

  free energy =  -0.652035310373E+03  energy without entropy=  -0.652001188110E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2769807E+00  (-0.3227471E+00)
 number of electron     559.9999855 magnetization 
 augmentation part       34.4291368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5522
  1.1814  0.7777  0.1249  0.1249

  free energy =  -0.651758329641E+03  energy without entropy=  -0.651692654741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1153336E-01  (-0.2043415E+00)
 number of electron     559.9999846 magnetization 
 augmentation part       34.5080009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5176
  1.3672  0.7469  0.1208  0.1208  0.2324

  free energy =  -0.651746796283E+03  energy without entropy=  -0.651670914321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2630287E-01  (-0.1477183E-01)
 number of electron     559.9999846 magnetization 
 augmentation part       34.5615457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6052
  1.8069  0.8746  0.1226  0.1226  0.3771  0.3275

  free energy =  -0.651720493412E+03  energy without entropy=  -0.651639204651E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2161657E-01  (-0.2581136E-01)
 number of electron     559.9999850 magnetization 
 augmentation part       34.5549101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  2.0590  0.9493  0.5145  0.5145  0.1225  0.1225  0.2430

  free energy =  -0.651698876843E+03  energy without entropy=  -0.651612383054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1072540E-01  (-0.2206422E-01)
 number of electron     559.9999847 magnetization 
 augmentation part       34.5142749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  2.2499  0.8224  0.7351  0.7351  0.1225  0.1225  0.2765  0.2149

  free energy =  -0.651709602246E+03  energy without entropy=  -0.651623648570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1045884E-01  (-0.2320180E-02)
 number of electron     559.9999848 magnetization 
 augmentation part       34.5082452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  2.4146  1.0523  1.0523  0.6166  0.1225  0.1225  0.3694  0.3694  0.2193

  free energy =  -0.651699143409E+03  energy without entropy=  -0.651609677811E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.2087172E-02  (-0.9616570E-03)
 number of electron     559.9999849 magnetization 
 augmentation part       34.5204507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7294
  2.4396  1.1775  1.1775  0.6217  0.5515  0.5515  0.1225  0.1225  0.3129  0.2174

  free energy =  -0.651697056236E+03  energy without entropy=  -0.651607463570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.5537087E-04  (-0.4117857E-03)
 number of electron     559.9999849 magnetization 
 augmentation part       34.5204507 magnetization 

  free energy =  -0.651697000865E+03  energy without entropy=  -0.651607217324E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3735       2 -39.1628       3 -38.6814       4 -38.6814       5 -39.2372
       6 -37.3130       7 -37.4108       8 -37.4108       9 -42.3050      10 -42.3050
      11 -45.4176      12 -45.4176      13 -45.1454      14 -45.2486      15 -45.4457
      16 -45.4457      17-100.6686      18-100.6686      19-100.5518      20-100.5518
      21 -96.4297      22 -96.4297      23 -96.3684      24 -96.3684      25 -97.8572
      26 -97.8690      27 -97.5632      28 -97.5632      29 -97.0627      30 -95.5800
      31 -96.0245      32 -96.0245      33 -80.3396      34 -80.3396      35 -80.4459
      36 -80.4459      37 -80.3600      38 -80.3600      39 -80.4802      40 -80.4802
      41 -80.3848      42 -80.3848      43 -80.4012      44 -80.4012      45 -79.8629
      46 -79.8629      47 -79.6018      48 -79.6018      49 -80.3225      50 -78.6994
      51 -78.6994      52 -80.4790      53 -80.4790      54 -81.1879      55 -81.1879
      56 -79.2895      57 -79.2895      58 -77.4931      59 -76.2332      60 -76.2332
      61 -76.2746      62 -76.2746      63 -76.3178      64 -76.3178      65 -76.3229
      66 -76.3229      67 -76.1991      68 -76.1991      69 -76.5083      70 -76.5083
      71 -76.5495      72 -76.5495      73 -76.1697      74 -76.1697      75 -81.7255
      76 -79.6086      77 -81.7962      78 -78.3832      79 -78.3832      80 -81.8820
      81 -81.8820      82 -81.7101      83 -81.7101      84 -77.5496      85 -77.5496
      86 -79.7352      87 -42.6344      88 -44.2804      89 -41.2035      90 -41.2035
      91 -42.7331      92 -42.7331      93 -42.7591      94 -42.7591      95 -44.0880
      96 -44.0880      97 -44.4614      98 -44.4614      99 -44.3194     100 -44.3194
     101 -42.6640     102 -42.6640     103 -43.3891     104 -43.3891     105 -41.6733
     106 -41.3261     107 -45.4918     108 -45.2315     109 -41.5532     110 -45.5640
     111 -44.1289     112 -45.3527     113 -42.1742     114 -42.1742     115 -41.2012
     116 -41.2012     117 -45.4381     118 -45.4381     119 -44.8476     120 -44.8476
     121 -45.2911     122 -45.2911     123 -44.5395     124 -44.5395     125 -41.4361
     126 -41.4361     127 -39.7629     128 -39.7629     129 -41.7362     130 -43.1875
 
 
 
 E-fermi :  -2.3367     XC(G=0):  -4.1821     alpha+bet : -3.1975

 Fermi energy:        -2.3367206136

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9676      2.00000
      2     -31.9013      2.00000
      3     -31.4279      2.00000
      4     -31.4279      2.00000
      5     -30.1608      2.00000
      6     -30.1605      2.00000
      7     -30.1246      2.00000
      8     -30.0677      2.00000
      9     -29.1349      2.00000
     10     -29.1285      2.00000
     11     -28.9809      2.00000
     12     -28.9746      2.00000
     13     -26.4252      2.00000
     14     -26.3663      2.00000
     15     -26.3621      2.00000
     16     -26.3300      2.00000
     17     -26.1628      2.00000
     18     -26.1589      2.00000
     19     -25.7808      2.00000
     20     -25.7763      2.00000
     21     -25.1841      2.00000
     22     -25.1770      2.00000
     23     -25.0295      2.00000
     24     -25.0293      2.00000
     25     -25.0226      2.00000
     26     -25.0211      2.00000
     27     -24.9400      2.00000
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    259      -4.1477      2.00000
    260      -4.0647      2.00000
    261      -3.8865      2.00000
    262      -3.8313      2.00000
    263      -3.7109      2.00000
    264      -3.6737      2.00000
    265      -3.5633      2.00000
    266      -3.4654      2.00000
    267      -3.2796      2.00000
    268      -3.2052      2.00000
    269      -2.7472      2.00000
    270      -2.7282      2.00000
    271      -2.6552      2.00000
    272      -2.6331      2.00000
    273      -2.5804      2.00000
    274      -2.5749      2.00000
    275      -2.4787      1.99994
    276      -2.4588      1.99945
    277      -2.4351      1.99460
    278      -2.4045      1.94479
    279      -2.3525      1.34374
    280      -2.3431      1.14365
    281      -2.3308      0.86602
    282      -2.3266      0.77504
    283      -1.4860      0.00000
    284      -1.4279      0.00000
    285      -1.0666      0.00000
    286      -0.9866      0.00000
    287       0.1379      0.00000
    288       0.1686      0.00000
    289       0.4313      0.00000
    290       0.4342      0.00000
    291       0.4989      0.00000
    292       0.5062      0.00000
    293       0.6121      0.00000
    294       0.6927      0.00000
    295       1.0362      0.00000
    296       1.0771      0.00000
    297       1.1515      0.00000
    298       1.2250      0.00000
    299       1.2492      0.00000
    300       1.4013      0.00000
    301       1.5300      0.00000
    302       1.6658      0.00000
    303       1.7077      0.00000
    304       1.7782      0.00000
    305       1.8442      0.00000
    306       2.0015      0.00000
    307       2.0148      0.00000
    308       2.1046      0.00000
    309       2.1135      0.00000
    310       2.2107      0.00000
    311       2.2229      0.00000
    312       2.2796      0.00000
    313       2.2921      0.00000
    314       2.3717      0.00000
    315       2.4229      0.00000
    316       2.4533      0.00000
    317       2.5216      0.00000
    318       2.5973      0.00000
    319       2.5980      0.00000
    320       2.6355      0.00000
    321       2.6691      0.00000
    322       2.7203      0.00000
    323       2.7288      0.00000
    324       2.7423      0.00000
    325       2.8182      0.00000
    326       2.8614      0.00000
    327       2.8694      0.00000
    328       2.9727      0.00000
    329       3.0609      0.00000
    330       3.0753      0.00000
    331       3.0931      0.00000
    332       3.1713      0.00000
    333       3.1995      0.00000
    334       3.2382      0.00000
    335       3.2453      0.00000
    336       3.2934      0.00000
    337       3.3340      0.00000
    338       3.3674      0.00000
    339       3.3993      0.00000
    340       3.4571      0.00000
    341       3.4603      0.00000
    342       3.4717      0.00000
    343       3.4901      0.00000
    344       3.5087      0.00000
    345       3.5712      0.00000
    346       3.6268      0.00000
    347       3.6416      0.00000
    348       3.7000      0.00000
    349       3.7776      0.00000
    350       3.8583      0.00000
    351       3.8649      0.00000
    352       3.9178      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.671  -0.288   0.000  -0.007  -0.001   0.000  -0.006  -0.001
 -0.288  -1.869   0.000  -0.011   0.001   0.000  -0.011   0.001
  0.000   0.000 -17.282  -0.000   0.000 -17.017  -0.000   0.000
 -0.007  -0.011  -0.000 -17.292  -0.005  -0.000 -17.026  -0.005
 -0.001   0.001   0.000  -0.005 -17.292   0.000  -0.005 -17.027
  0.000   0.000 -17.017  -0.000   0.000 -16.749  -0.000   0.000
 -0.006  -0.011  -0.000 -17.026  -0.005  -0.000 -16.758  -0.005
 -0.001   0.001   0.000  -0.005 -17.027   0.000  -0.005 -16.758
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.009   0.000   0.000  -0.008   0.000   0.000
 -0.002  -0.000  -0.000  -0.011   0.000  -0.000  -0.011   0.000
 -0.004  -0.001   0.000   0.000  -0.009   0.000   0.000  -0.009
 -0.004  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.002   0.000  -0.166   0.016   0.000   0.169  -0.016   0.000   0.000   0.001   0.003   0.003
 -0.002   0.282   0.000   0.422  -0.075   0.000  -0.322   0.063   0.000   0.000   0.001  -0.020  -0.016
  0.000   0.000   4.276   0.000   0.000  -2.215   0.000   0.000  -0.048   0.099   0.000   0.000   0.000
 -0.166   0.422   0.000   3.527  -0.663   0.000  -1.584   0.595   0.000   0.000   0.110  -0.061  -0.035
  0.016  -0.075   0.000  -0.663   3.103   0.000   0.595  -1.175   0.000   0.000  -0.026   0.023   0.040
  0.000   0.000  -2.215   0.000   0.000   2.169   0.000   0.000   0.042  -0.075   0.000   0.000   0.000
  0.169  -0.322   0.000  -1.584   0.595   0.000   1.649  -0.530   0.000   0.000  -0.080   0.053   0.031
 -0.016   0.063   0.000   0.595  -1.175   0.000  -0.530   1.257   0.000   0.000   0.024  -0.006  -0.036
  0.000   0.000  -0.048   0.000   0.000   0.042   0.000   0.000   0.010  -0.003   0.000   0.000   0.000
  0.000   0.000   0.099   0.000   0.000  -0.075   0.000   0.000  -0.003   0.015   0.000   0.000   0.000
  0.001   0.001   0.000   0.110  -0.026   0.000  -0.080   0.024   0.000   0.000   0.007  -0.003  -0.000
  0.003  -0.020   0.000  -0.061   0.023   0.000   0.053  -0.006   0.000   0.000  -0.003   0.005  -0.000
  0.003  -0.016   0.000  -0.035   0.040   0.000   0.031  -0.036   0.000   0.000  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193450
  Edisp (eV):   -9.34704

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  109898.70777109585.27343************     0.00000     0.00000   313.81544
  Hartree118954.67943118947.10469************     0.00000    -0.00000   263.79926
  E(xc)   -2503.17847 -2504.99116 -2501.81083     0.00000     0.00000     1.04393
  Local  ************************221837.76461     0.00000    -0.00000  -566.87722
  n-local  -661.39766  -666.81094  -676.88060    -0.00000    -0.00000    -3.84629
  augment   148.77729   158.94136   159.99392    -0.00000     0.00000    -0.63185
  Kinetic 10149.46428 10289.92592 10260.96626     0.00000    -0.00000    -8.40869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.03654   -10.51435    -8.05841    -0.00000     0.00000    -0.04287
  -------------------------------------------------------------------------------------
  Total       9.86473     7.85604     9.51708     0.00000     0.00000    -1.14829
  in kB       4.28961     3.41614     4.13843     0.00000     0.00000    -0.49933
  external pressure =        3.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+03 -.793E-12 0.670E+03   -.125E+03 0.142E-13 -.674E+03   -.442E+00 0.000E+00 0.422E+01   -.252E-02 0.680E-12 -.110E+00
   -.755E+02 0.161E-11 0.897E+02   0.765E+02 -.401E-13 -.926E+02   -.880E+00 0.000E+00 0.287E+01   0.935E-02 0.614E-12 -.170E+00
   0.591E+02 -.513E+02 0.373E+02   -.597E+02 0.512E+02 -.414E+02   0.515E+00 0.259E-01 0.428E+01   -.233E-02 0.310E-01 -.191E+00
   0.591E+02 0.513E+02 0.373E+02   -.597E+02 -.512E+02 -.414E+02   0.515E+00 -.259E-01 0.428E+01   -.233E-02 -.310E-01 -.191E+00
   -.758E+02 0.481E-12 0.846E+02   0.761E+02 -.320E-13 -.878E+02   -.253E+00 0.000E+00 0.319E+01   -.165E-02 -.120E-11 -.163E+00
   0.937E+02 0.193E-11 0.661E+03   -.938E+02 0.506E-13 -.665E+03   -.466E-01 0.000E+00 0.435E+01   0.529E-01 -.590E-12 -.187E+00
   -.551E+02 -.810E+02 0.695E+03   0.554E+02 0.806E+02 -.700E+03   -.239E+00 0.500E+00 0.429E+01   0.352E-01 -.664E-01 -.161E+00
   -.551E+02 0.810E+02 0.695E+03   0.554E+02 -.806E+02 -.700E+03   -.239E+00 -.500E+00 0.429E+01   0.352E-01 0.664E-01 -.161E+00
   0.134E+01 -.241E+01 0.808E+02   -.108E+01 0.196E+01 -.831E+02   -.310E+00 0.442E+00 0.216E+01   -.229E-02 0.660E-02 -.338E-01
   0.134E+01 0.241E+01 0.808E+02   -.108E+01 -.196E+01 -.831E+02   -.310E+00 -.442E+00 0.216E+01   -.229E-02 -.660E-02 -.338E-01
   -.439E+01 0.422E+00 -.267E+03   0.427E+01 -.447E+00 0.266E+03   0.182E+00 0.128E+00 0.228E+01   -.366E-03 0.161E-01 -.314E-01
   -.439E+01 -.422E+00 -.267E+03   0.427E+01 0.447E+00 0.266E+03   0.182E+00 -.128E+00 0.228E+01   -.366E-03 -.161E-01 -.314E-01
   0.109E+02 0.173E-12 -.300E+03   -.120E+02 -.791E-14 0.297E+03   0.111E+01 0.000E+00 0.265E+01   0.678E-02 -.257E-12 -.290E-01
   0.228E+02 0.168E-13 -.297E+03   -.228E+02 -.894E-15 0.295E+03   -.145E+00 0.000E+00 0.217E+01   0.165E-01 0.191E-12 -.355E-01
   0.269E+01 0.191E+01 -.270E+03   -.306E+01 -.149E+01 0.267E+03   0.351E+00 -.679E+00 0.271E+01   0.556E-04 0.346E-02 -.294E-01
   0.269E+01 -.191E+01 -.270E+03   -.306E+01 0.149E+01 0.267E+03   0.351E+00 0.679E+00 0.271E+01   0.556E-04 -.346E-02 -.294E-01
   -.101E+02 0.110E+02 -.448E+03   0.957E+01 -.111E+02 0.442E+03   0.291E+00 -.526E-01 0.732E+01   -.602E-04 0.138E-01 -.121E+00
   -.101E+02 -.110E+02 -.448E+03   0.957E+01 0.111E+02 0.442E+03   0.291E+00 0.526E-01 0.732E+01   -.602E-04 -.138E-01 -.121E+00
   0.181E+01 -.125E+02 -.441E+03   -.831E+00 0.131E+02 0.434E+03   -.101E+01 -.607E+00 0.730E+01   0.152E-01 0.338E-01 -.125E+00
   0.181E+01 0.125E+02 -.441E+03   -.831E+00 -.131E+02 0.434E+03   -.101E+01 0.607E+00 0.730E+01   0.152E-01 -.338E-01 -.125E+00
   0.334E+01 0.820E+01 0.797E+03   -.414E+01 -.922E+01 -.803E+03   0.841E+00 0.852E+00 0.507E+01   -.596E-02 -.240E-01 -.328E-01
   0.334E+01 -.820E+01 0.797E+03   -.414E+01 0.922E+01 -.803E+03   0.841E+00 -.852E+00 0.507E+01   -.596E-02 0.240E-01 -.328E-01
   -.406E+01 0.121E+02 0.781E+03   0.249E+01 -.123E+02 -.783E+03   0.148E+01 0.311E+00 0.221E+01   -.114E-01 -.432E-02 -.108E+00
   -.406E+01 -.121E+02 0.781E+03   0.249E+01 0.123E+02 -.783E+03   0.148E+01 -.311E+00 0.221E+01   -.114E-01 0.432E-02 -.108E+00
   0.824E+02 0.141E-11 0.907E+01   -.827E+02 -.576E-14 -.967E+01   0.252E+00 0.000E+00 0.839E+00   -.872E-03 0.392E-12 -.151E+00
   -.874E+02 0.356E-12 -.422E+03   0.876E+02 -.224E-13 0.421E+03   -.335E-01 0.000E+00 0.636E+00   -.136E-01 0.607E-12 -.137E+00
   -.303E+02 -.834E+02 -.181E+03   0.308E+02 0.837E+02 0.181E+03   -.474E+00 -.326E+00 0.105E+01   0.599E-02 0.128E-01 -.137E+00
   -.303E+02 0.834E+02 -.181E+03   0.308E+02 -.837E+02 0.181E+03   -.474E+00 0.326E+00 0.105E+01   0.599E-02 -.128E-01 -.137E+00
   -.297E+02 -.246E-11 0.427E+03   0.300E+02 -.311E-13 -.428E+03   -.232E+00 0.000E+00 0.183E+01   -.229E-01 -.635E-12 -.126E+00
   0.565E+02 0.231E-11 0.834E+03   -.568E+02 -.426E-13 -.835E+03   0.253E+00 0.000E+00 0.195E+01   0.166E-01 -.373E-12 -.624E-01
   0.130E+02 -.920E+02 0.592E+03   -.133E+02 0.920E+02 -.594E+03   0.283E+00 0.163E+00 0.178E+01   -.510E-02 -.468E-01 -.106E+00
   0.130E+02 0.920E+02 0.592E+03   -.133E+02 -.920E+02 -.594E+03   0.283E+00 -.163E+00 0.178E+01   -.510E-02 0.468E-01 -.106E+00
   -.640E+02 -.227E+03 -.681E+03   0.702E+02 0.263E+03 0.695E+03   -.633E+01 -.362E+02 -.132E+02   0.409E-02 0.295E-01 -.104E+00
   -.640E+02 0.227E+03 -.681E+03   0.702E+02 -.263E+03 0.695E+03   -.633E+01 0.362E+02 -.132E+02   0.409E-02 -.295E-01 -.104E+00
   -.770E+02 0.227E+03 -.674E+03   0.839E+02 -.262E+03 0.687E+03   -.701E+01 0.350E+02 -.132E+02   -.766E-02 0.269E-01 -.104E+00
   -.770E+02 -.227E+03 -.674E+03   0.839E+02 0.262E+03 0.687E+03   -.701E+01 -.350E+02 -.132E+02   -.766E-02 -.269E-01 -.104E+00
   0.246E+03 -.113E+02 -.557E+03   -.285E+03 0.205E+02 0.560E+03   0.396E+02 -.923E+01 -.268E+01   -.830E-02 0.926E-02 -.128E+00
   0.246E+03 0.113E+02 -.557E+03   -.285E+03 -.205E+02 0.560E+03   0.396E+02 0.923E+01 -.268E+01   -.830E-02 -.926E-02 -.128E+00
   -.103E+03 -.168E+03 -.658E+03   0.122E+03 0.196E+03 0.671E+03   -.195E+02 -.284E+02 -.128E+02   0.961E-02 0.861E-03 -.110E+00
   -.103E+03 0.168E+03 -.658E+03   0.122E+03 -.196E+03 0.671E+03   -.195E+02 0.284E+02 -.128E+02   0.961E-02 -.861E-03 -.110E+00
   -.948E+02 0.161E+03 -.652E+03   0.115E+03 -.189E+03 0.664E+03   -.204E+02 0.287E+02 -.120E+02   0.332E-01 0.327E-01 -.135E+00
   -.948E+02 -.161E+03 -.652E+03   0.115E+03 0.189E+03 0.664E+03   -.204E+02 -.287E+02 -.120E+02   0.332E-01 -.327E-01 -.135E+00
   0.228E+03 0.129E+02 -.574E+03   -.265E+03 -.228E+02 0.579E+03   0.374E+02 0.993E+01 -.478E+01   -.239E-02 0.438E-01 -.141E+00
   0.228E+03 -.129E+02 -.574E+03   -.265E+03 0.228E+02 0.579E+03   0.374E+02 -.993E+01 -.478E+01   -.239E-02 -.438E-01 -.141E+00
   -.404E+02 -.367E+02 0.997E+02   0.466E+02 0.401E+02 -.152E+03   -.590E+01 -.340E+01 0.522E+02   0.217E-02 0.182E-01 -.110E+00
   -.404E+02 0.367E+02 0.997E+02   0.466E+02 -.401E+02 -.152E+03   -.590E+01 0.340E+01 0.522E+02   0.217E-02 -.182E-01 -.110E+00
   -.276E+02 0.118E+01 0.127E+03   0.344E+02 -.164E+01 -.180E+03   -.686E+01 0.496E+00 0.533E+02   0.134E-01 0.258E-01 -.127E+00
   -.276E+02 -.118E+01 0.127E+03   0.344E+02 0.164E+01 -.180E+03   -.686E+01 -.496E+00 0.533E+02   0.134E-01 -.258E-01 -.127E+00
   0.779E+02 -.566E-12 -.664E+03   -.515E+02 -.155E-13 0.673E+03   -.264E+02 0.000E+00 -.953E+01   -.191E-01 0.588E-12 -.215E+00
   -.420E+01 0.689E+02 -.182E+02   0.756E+01 -.332E+02 0.236E+02   -.322E+01 -.355E+02 -.525E+01   -.103E-01 0.234E-01 -.116E+00
   -.420E+01 -.689E+02 -.182E+02   0.756E+01 0.332E+02 0.236E+02   -.322E+01 0.355E+02 -.525E+01   -.103E-01 -.234E-01 -.116E+00
   -.110E+03 -.297E+02 -.801E+03   0.129E+03 0.192E+02 0.829E+03   -.189E+02 0.103E+02 -.284E+02   -.636E-02 0.836E-02 -.856E-01
   -.110E+03 0.297E+02 -.801E+03   0.129E+03 -.192E+02 0.829E+03   -.189E+02 -.103E+02 -.284E+02   -.636E-02 -.836E-02 -.856E-01
   -.705E+02 0.132E+02 -.794E+03   0.714E+02 0.466E+01 0.824E+03   -.102E+01 -.178E+02 -.300E+02   -.120E-01 0.302E-01 -.910E-01
   -.705E+02 -.132E+02 -.794E+03   0.714E+02 -.466E+01 0.824E+03   -.102E+01 0.178E+02 -.300E+02   -.120E-01 -.302E-01 -.910E-01
   0.135E+02 0.285E+02 -.180E+01   -.313E+02 -.656E+01 -.224E+02   0.178E+02 -.221E+02 0.244E+02   -.403E-02 0.198E-01 -.127E+00
   0.135E+02 -.285E+02 -.180E+01   -.313E+02 0.656E+01 -.224E+02   0.178E+02 0.221E+02 0.244E+02   -.403E-02 -.198E-01 -.127E+00
   -.175E+02 0.737E-12 0.657E+03   -.118E+02 -.183E-13 -.694E+03   0.295E+02 0.000E+00 0.365E+02   -.218E-02 0.219E-12 -.647E-01
   0.940E+02 -.219E+03 0.993E+03   -.116E+03 0.257E+03 -.102E+04   0.217E+02 -.377E+02 0.226E+02   0.377E-01 -.720E-01 0.821E-02
   0.940E+02 0.219E+03 0.993E+03   -.116E+03 -.257E+03 -.102E+04   0.217E+02 0.377E+02 0.226E+02   0.377E-01 0.720E-01 0.821E-02
   0.121E+03 0.255E+03 0.918E+03   -.148E+03 -.297E+03 -.929E+03   0.271E+02 0.411E+02 0.111E+02   -.116E-01 -.224E-02 -.303E-02
   0.121E+03 -.255E+03 0.918E+03   -.148E+03 0.297E+03 -.929E+03   0.271E+02 -.411E+02 0.111E+02   -.116E-01 0.224E-02 -.303E-02
   -.239E+03 0.171E+02 0.980E+03   0.284E+03 -.218E+02 -.999E+03   -.452E+02 0.473E+01 0.195E+02   0.732E-02 -.301E-01 -.648E-02
   -.239E+03 -.171E+02 0.980E+03   0.284E+03 0.218E+02 -.999E+03   -.452E+02 -.473E+01 0.195E+02   0.732E-02 0.301E-01 -.648E-02
   0.141E+03 -.194E+03 0.997E+03   -.162E+03 0.233E+03 -.102E+04   0.207E+02 -.393E+02 0.232E+02   0.126E-02 -.409E-01 -.177E-02
   0.141E+03 0.194E+03 0.997E+03   -.162E+03 -.233E+03 -.102E+04   0.207E+02 0.393E+02 0.232E+02   0.126E-02 0.409E-01 -.177E-02
   0.846E+02 0.219E+03 0.101E+04   -.979E+02 -.259E+03 -.103E+04   0.134E+02 0.403E+02 0.257E+02   0.309E-01 0.349E-01 0.236E-01
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 -----------------------------------------------------------------------------------------------
   -.107E+02 0.177E-10 -.261E+03   0.995E-13 0.361E-12 -.334E-12   0.107E+02 0.000E+00 0.269E+03   -.226E-01 0.891E-12 -.839E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.19366      8.02780      2.47060        -0.194006      0.000000      0.043415
      4.78677      8.02780      5.08678         0.115301      0.000000      0.008606
      5.53487     12.93520      4.80113        -0.003996     -0.002063     -0.028982
      5.53487      3.12040      4.80113        -0.003996      0.002063     -0.028982
      0.13890      0.00000      5.04724         0.112972      0.000000     -0.079764
      3.69834      0.00000      2.58531        -0.039390      0.000000     -0.024144
      2.79065      5.08477      2.63512        -0.000366      0.022433      0.023541
      2.79065     10.97083      2.63512        -0.000366     -0.022433      0.023541
      9.01710     11.94458      3.83061        -0.067069      0.007221     -0.151560
      9.01710      4.11102      3.83061        -0.067069     -0.007221     -0.151560
      1.18729     11.83158      8.61172         0.064426      0.070827      0.335248
      1.18729      4.22402      8.61172         0.064426     -0.070827      0.335248
      8.30815      0.00000      8.90636         0.057862      0.000000      0.223314
      3.52903      8.02780      8.87484        -0.211926      0.000000      0.200769
      6.00895     12.29428      8.65680        -0.017865     -0.248741      0.260192
      6.00895      3.76132      8.65680        -0.017865      0.248741      0.260192
      8.46502     13.39147      7.17348        -0.185440     -0.123628      0.534851
      8.46502      2.66413      7.17348        -0.185440      0.123628      0.534851
      3.73870     10.71066      7.19235        -0.014239      0.032711     -0.161580
      3.73870      5.34494      7.19235        -0.014239     -0.032711     -0.161580
      9.48691      5.36276      1.06196         0.028218     -0.205955     -0.239756
      9.48691     10.69284      1.06196         0.028218      0.205955     -0.239756
      4.68440      2.76343      1.19942        -0.087695      0.163485     -0.153606
      4.68440     13.29217      1.19942        -0.087695     -0.163485     -0.153606
      1.53508      8.02780      5.21796        -0.019220      0.000000      0.087084
      7.62891      8.02780      6.95397         0.127297      0.000000      0.120391
      2.80103     14.23610      5.89566        -0.053239     -0.032498      0.086666
      2.80103      1.81950      5.89566        -0.053239      0.032498      0.086666
      6.88344      0.00000      3.72486         0.002209      0.000000      0.107821
      0.70838      0.00000      2.15712        -0.103368      0.000000      0.134107
      5.70237      6.09962      3.00428         0.005074      0.012681      0.093903
      5.70237      9.95598      3.00428         0.005074     -0.012681      0.093903
      4.32119     11.93075      7.84700        -0.063734     -0.188160      0.133701
      4.32119      4.12485      7.84700        -0.063734      0.188160      0.133701
      9.05715     12.15828      7.82010        -0.104764      0.241679     -0.117086
      9.05715      3.89732      7.82010        -0.104764     -0.241679     -0.117086
      7.01748     13.40990      7.52736         0.163103      0.033279     -0.185198
      7.01748      2.64570      7.52736         0.163103     -0.033279     -0.185198
      9.10254     14.59053      7.85344        -0.008184     -0.183988     -0.101789
      9.10254      1.46507      7.85344        -0.008184      0.183988     -0.101789
      4.38047      9.49256      7.83800        -0.176419      0.211812      0.016285
      4.38047      6.56304      7.83800        -0.176419     -0.211812      0.016285
      2.28319     10.68893      7.56238         0.247630      0.050264     -0.117586
      2.28319      5.36667      7.56238         0.247630     -0.050264     -0.117586
      8.64604     13.45768      5.75803         0.314409      0.026065     -0.537000
      8.64604      2.59792      5.75803         0.314409     -0.026065     -0.537000
      3.93907     10.69309      5.76865         0.004263      0.074101     -0.015416
      3.93907      5.36251      5.76865         0.004263     -0.074101     -0.015416
      1.67223      8.02780      8.12449         0.003414      0.000000     -0.157874
      7.52944     10.87150      5.01319         0.167340      0.126557      0.081975
      7.52944      5.18410      5.01319         0.167340     -0.126557      0.081975
      1.95071     13.70741      8.59802        -0.077187     -0.188930      0.030981
      1.95071      2.34819      8.59802        -0.077187      0.188930      0.030981
      6.82687     10.42389      8.63191        -0.142258      0.111825     -0.038546
      6.82687      5.63171      8.63191        -0.142258     -0.111825     -0.038546
      0.75705     11.03252      5.15970         0.045115     -0.045866      0.023625
      0.75705      5.02308      5.15970         0.045115      0.045866      0.023625
      2.83904      8.02780      2.35990         0.176939      0.000000     -0.126791
      3.99345      3.93259      0.61526         0.130052     -0.106751     -0.141913
      3.99345     12.12301      0.61526         0.130052      0.106751     -0.141913
      8.69238      4.15376      0.80715         0.153303     -0.071310     -0.245961
      8.69238     11.90184      0.80715         0.153303      0.071310     -0.245961
      1.27689      5.21424      0.59691        -0.284707     -0.007672     -0.101260
      1.27689     10.84136      0.59691        -0.284707      0.007672     -0.101260
      8.86285      6.55734      0.48681        -0.107923      0.061263     -0.263375
      8.86285      9.49826      0.48681        -0.107923     -0.061263     -0.263375
      4.26612      1.51478      0.53180         0.072428      0.145962     -0.123297
      4.26612     14.54082      0.53180         0.072428     -0.145962     -0.123297
      6.16147      2.93724      1.02355        -0.169749     -0.006308     -0.152623
      6.16147     13.11836      1.02355        -0.169749      0.006308     -0.152623
      9.51872      5.55790      2.60006         0.128712      0.123980      0.415749
      9.51872     10.49770      2.60006         0.128712     -0.123980      0.415749
      4.33989      2.67637      2.67084         0.001390     -0.014308      0.081847
      4.33989     13.37923      2.67084         0.001390      0.014308      0.081847
      5.27615      8.02780     10.08649         0.068985      0.000000     -0.086652
      6.45140      0.00000      8.37711        -0.191640      0.000000     -0.073953
      0.57189      0.00000      9.99123         0.065818      0.000000     -0.106741
      0.85742      2.70154      3.51602        -0.008125     -0.015953     -0.057853
      0.85742     13.35406      3.51602        -0.008125      0.015953     -0.057853
      5.63220     13.51520     10.24253        -0.083945      0.080785     -0.004099
      5.63220      2.54040     10.24253        -0.083945     -0.080785     -0.004099
      0.65520     10.53518     10.11298        -0.061408     -0.091000     -0.127984
      0.65520      5.52042     10.11298        -0.061408      0.091000     -0.127984
      7.58160      2.97761      3.05802        -0.020459     -0.034663      0.208674
      7.58160     13.07799      3.05802        -0.020459      0.034663      0.208674
      5.50273      0.00000      6.15748         0.045236      0.000000      0.146924
      1.57812      8.02780      7.08611        -0.109868      0.000000      0.220080
      0.77789      8.02780      8.51754         0.073839      0.000000     -0.105588
      6.84953     10.53387      4.31132        -0.061252     -0.098477     -0.119486
      6.84953      5.52173      4.31132        -0.061252      0.098477     -0.119486
      7.84468     10.05595      5.44820         0.059839      0.005023      0.041193
      7.84468      5.99965      5.44820         0.059839     -0.005023      0.041193
      2.44683     13.85797      7.68796        -0.007706     -0.056649      0.026846
      2.44683      2.19763      7.68796        -0.007706      0.056649      0.026846
      1.11737     14.21602      8.40591        -0.015231      0.007881      0.069929
      1.11737      1.83958      8.40591        -0.015231     -0.007881      0.069929
      7.58741     10.17000      8.05221        -0.096101      0.091729      0.083403
      7.58741      5.88560      8.05221        -0.096101     -0.091729      0.083403
      6.11241      9.81722      8.28456        -0.023261      0.147816      0.127356
      6.11241      6.23838      8.28456        -0.023261     -0.147816      0.127356
      0.90042     10.06166      5.04764         0.020703     -0.090886     -0.101992
      0.90042      5.99394      5.04764         0.020703      0.090886     -0.101992
      1.21886     11.24510      5.98701         0.070180      0.042803     -0.135573
      1.21886      4.81050      5.98701         0.070180     -0.042803     -0.135573
      2.59870      8.02780      3.30606         0.028391      0.000000      0.030910
      3.81821      8.02780      2.29402        -0.124111      0.000000      0.034837
      5.42492      8.02780     11.04608        -0.134783      0.000000      0.152571
      6.16298      8.02780      9.66168        -0.032137      0.000000     -0.060235
      5.99572      0.00000      7.25320        -0.036980      0.000000      0.004944
      0.80209      0.00000     10.93365        -0.179803      0.000000      0.276155
      5.66363      0.00000      8.94043        -0.092295      0.000000      0.258800
      1.43492      0.00000      9.51924        -0.119141      0.000000      0.011666
      1.58244      2.48641      4.14281        -0.020678      0.004877     -0.119383
      1.58244     13.56919      4.14281        -0.020678     -0.004877     -0.119383
      0.75360      1.91800      2.88810         0.144479      0.017948      0.056329
      0.75360     14.13760      2.88810         0.144479     -0.017948      0.056329
      4.75639     13.70021     10.64824         0.029387     -0.226710     -0.053946
      4.75639      2.35539     10.64824         0.029387      0.226710     -0.053946
      6.07098     14.41428     10.21528         0.206164     -0.089446      0.013609
      6.07098      1.64132     10.21528         0.206164      0.089446      0.013609
      9.30551     10.33773     10.26300         0.036133      0.122428      0.030586
      9.30551      5.71787     10.26300         0.036133     -0.122428      0.030586
      1.10341      9.63414     10.16858         0.144769      0.182925      0.044112
      1.10341      6.42146     10.16858         0.144769     -0.182925      0.044112
      7.57529      1.99777      3.12486         0.097330      0.023021      0.009084
      7.57529     14.05783      3.12486         0.097330     -0.023021      0.009084
      7.08683      3.13805      2.15043         0.027630     -0.089848      0.154234
      7.08683     12.91755      2.15043         0.027630      0.089848      0.154234
      6.05590      0.00000      5.25065        -0.142239      0.000000     -0.058007
      4.52589      0.00000      6.03497         0.054498      0.000000      0.043214
 -----------------------------------------------------------------------------------
    total drift:                                0.000178      0.000000     -0.010828


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.0440422497 eV

  energy  without entropy=     -660.9542587088  energy(sigma->0) =     -660.99915048
 
 d Force = 0.1159190E+00[ 0.280E-01, 0.204E+00]  d Energy = 0.1177082E+00-0.179E-02
 d Force = 0.2344365E+03[ 0.235E+03, 0.234E+03]  d Ewald  = 0.2344380E+03-0.152E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.117708  1 .order   -0.115919   -0.203844   -0.027994
  (g-gl).g = 0.499E+00      g.g   = 0.536E+00  gl.gl    = 0.508E+00
 g(Force)  = 0.536E+00   g(Stress)= 0.000E+00 ortho     =-0.107E-01
 gamma     =   0.98245
 trial     =   0.38763
 opt step  =   0.44934  (harmonic =   0.44934) maximal distance =0.03462242
 next E    =  -661.044481   (d E  =  -0.11815)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.6132232E-03  (-0.1931548E+00)
 number of electron     559.9999862 magnetization 
 augmentation part       34.5345366 magnetization 

  free energy =  -0.651696443013E+03  energy without entropy=  -0.651607313539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7096045E-01  (-0.5029242E-01)
 number of electron     559.9999868 magnetization 
 augmentation part       34.3256358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0714
  0.0714

  free energy =  -0.651767403468E+03  energy without entropy=  -0.651699506989E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.7035795E-01  (-0.5573501E-01)
 number of electron     559.9999861 magnetization 
 augmentation part       34.5345911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4943
  0.9289  0.0597

  free energy =  -0.651697045515E+03  energy without entropy=  -0.651608051452E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2166171E-01  (-0.1304662E-01)
 number of electron     559.9999862 magnetization 
 augmentation part       34.6588028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3948
  1.0558  0.0602  0.0683

  free energy =  -0.651718707222E+03  energy without entropy=  -0.651644566622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.1930587E-01  (-0.9401247E-02)
 number of electron     559.9999862 magnetization 
 augmentation part       34.5151945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5508
  1.2853  0.7928  0.0609  0.0644

  free energy =  -0.651699401351E+03  energy without entropy=  -0.651609633026E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.7773355E-03  (-0.2648380E-03)
 number of electron     559.9999862 magnetization 
 augmentation part       34.5151945 magnetization 

  free energy =  -0.651700178687E+03  energy without entropy=  -0.651610742686E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3750       2 -39.1659       3 -38.6883       4 -38.6883       5 -39.2487
       6 -37.3218       7 -37.4123       8 -37.4123       9 -42.3069      10 -42.3069
      11 -45.4109      12 -45.4109      13 -45.1495      14 -45.2464      15 -45.4444
      16 -45.4444      17-100.6727      18-100.6727      19-100.5549      20-100.5549
      21 -96.4287      22 -96.4287      23 -96.3733      24 -96.3733      25 -97.8595
      26 -97.8701      27 -97.5684      28 -97.5684      29 -97.0756      30 -95.5844
      31 -96.0252      32 -96.0252      33 -80.3416      34 -80.3416      35 -80.4337
      36 -80.4337      37 -80.3553      38 -80.3553      39 -80.4818      40 -80.4818
      41 -80.3907      42 -80.3907      43 -80.3988      44 -80.3988      45 -79.8935
      46 -79.8935      47 -79.6012      48 -79.6012      49 -80.3197      50 -78.7084
      51 -78.7084      52 -80.4810      53 -80.4810      54 -81.1867      55 -81.1867
      56 -79.2913      57 -79.2913      58 -77.4956      59 -76.2357      60 -76.2357
      61 -76.2728      62 -76.2728      63 -76.3137      64 -76.3137      65 -76.3324
      66 -76.3324      67 -76.1918      68 -76.1918      69 -76.5073      70 -76.5073
      71 -76.5488      72 -76.5488      73 -76.1913      74 -76.1913      75 -81.7243
      76 -79.6153      77 -81.8016      78 -78.3895      79 -78.3895      80 -81.8857
      81 -81.8857      82 -81.7072      83 -81.7072      84 -77.5544      85 -77.5544
      86 -79.7471      87 -42.6238      88 -44.2885      89 -41.2339      90 -41.2339
      91 -42.7446      92 -42.7446      93 -42.7605      94 -42.7605      95 -44.0968
      96 -44.0968      97 -44.4643      98 -44.4643      99 -44.3351     100 -44.3351
     101 -42.6681     102 -42.6681     103 -43.3819     104 -43.3819     105 -41.6828
     106 -41.3189     107 -45.4977     108 -45.2262     109 -41.5565     110 -45.5773
     111 -44.1638     112 -45.3485     113 -42.1790     114 -42.1790     115 -41.2130
     116 -41.2130     117 -45.4346     118 -45.4346     119 -44.8485     120 -44.8485
     121 -45.2906     122 -45.2906     123 -44.5389     124 -44.5389     125 -41.4382
     126 -41.4382     127 -39.7621     128 -39.7621     129 -41.7392     130 -43.2062
 
 
 
 E-fermi :  -2.3349     XC(G=0):  -4.1788     alpha+bet : -3.1975

 Fermi energy:        -2.3349037383

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9791      2.00000
      2     -31.9043      2.00000
      3     -31.4347      2.00000
      4     -31.4346      2.00000
      5     -30.1623      2.00000
      6     -30.1620      2.00000
      7     -30.1261      2.00000
      8     -30.0763      2.00000
      9     -29.1400      2.00000
     10     -29.1336      2.00000
     11     -28.9756      2.00000
     12     -28.9692      2.00000
     13     -26.4315      2.00000
     14     -26.3687      2.00000
     15     -26.3646      2.00000
     16     -26.3311      2.00000
     17     -26.1638      2.00000
     18     -26.1599      2.00000
     19     -25.7874      2.00000
     20     -25.7828      2.00000
     21     -25.1915      2.00000
     22     -25.1842      2.00000
     23     -25.0475      2.00000
     24     -25.0461      2.00000
     25     -25.0360      2.00000
     26     -25.0359      2.00000
     27     -24.9323      2.00000
     28     -24.9007      2.00000
     29     -24.8999      2.00000
     30     -24.8985      2.00000
     31     -24.8752      2.00000
     32     -24.8599      2.00000
     33     -24.8557      2.00000
     34     -24.8140      2.00000
     35     -24.7821      2.00000
     36     -24.7487      2.00000
     37     -24.7410      2.00000
     38     -24.6838      2.00000
     39     -24.6782      2.00000
     40     -24.5240      2.00000
     41     -24.0197      2.00000
     42     -24.0166      2.00000
     43     -23.6263      2.00000
     44     -23.2997      2.00000
     45     -23.2987      2.00000
     46     -22.9522      2.00000
     47     -22.9497      2.00000
     48     -22.2235      2.00000
     49     -22.1842      2.00000
     50     -22.1807      2.00000
     51     -20.9352      2.00000
     52     -20.9008      2.00000
     53     -20.8402      2.00000
     54     -20.8396      2.00000
     55     -20.7531      2.00000
     56     -20.7510      2.00000
     57     -20.7151      2.00000
     58     -20.7125      2.00000
     59     -20.7032      2.00000
     60     -20.6866      2.00000
     61     -20.5923      2.00000
     62     -20.5873      2.00000
     63     -17.5352      2.00000
     64     -17.3239      2.00000
     65     -17.2527      2.00000
     66     -17.1462      2.00000
     67     -16.8407      2.00000
     68     -15.9292      2.00000
     69     -15.8573      2.00000
     70     -15.7131      2.00000
     71     -15.5399      2.00000
     72     -15.4635      2.00000
     73     -15.4459      2.00000
     74     -15.2905      2.00000
     75     -15.2724      2.00000
     76     -15.1827      2.00000
     77     -15.0620      2.00000
     78     -15.0567      2.00000
     79     -15.0254      2.00000
     80     -14.9885      2.00000
     81     -14.9662      2.00000
     82     -14.9507      2.00000
     83     -14.9194      2.00000
     84     -14.8934      2.00000
     85     -14.8760      2.00000
     86     -14.7688      2.00000
     87     -14.2153      2.00000
     88     -14.1813      2.00000
     89     -14.0190      2.00000
     90     -13.9961      2.00000
     91     -13.8543      2.00000
     92     -13.8166      2.00000
     93     -13.7216      2.00000
     94     -13.7197      2.00000
     95     -13.7150      2.00000
     96     -13.7092      2.00000
     97     -13.6912      2.00000
     98     -13.6724      2.00000
     99     -13.6642      2.00000
    100     -13.6291      2.00000
    101     -13.6237      2.00000
    102     -13.6151      2.00000
    103     -13.5814      2.00000
    104     -13.5808      2.00000
    105     -13.3709      2.00000
    106     -13.3221      2.00000
    107     -12.9800      2.00000
    108     -12.9434      2.00000
    109     -12.8899      2.00000
    110     -12.8002      2.00000
    111     -12.7448      2.00000
    112     -12.7256      2.00000
    113     -12.6280      2.00000
    114     -12.5346      2.00000
    115     -12.5232      2.00000
    116     -12.3867      2.00000
    117     -12.2706      2.00000
    118     -12.2374      2.00000
    119     -12.0295      2.00000
    120     -11.9353      2.00000
    121     -11.8759      2.00000
    122     -11.6863      2.00000
    123     -11.6426      2.00000
    124     -11.6070      2.00000
    125     -11.5743      2.00000
    126     -11.3578      2.00000
    127     -11.3344      2.00000
    128     -11.3252      2.00000
    129     -11.2937      2.00000
    130     -11.2811      2.00000
    131     -11.2087      2.00000
    132     -11.0616      2.00000
    133     -11.0146      2.00000
    134     -10.9474      2.00000
    135     -10.9173      2.00000
    136     -10.9110      2.00000
    137     -10.8577      2.00000
    138     -10.8226      2.00000
    139     -10.6413      2.00000
    140     -10.6364      2.00000
    141     -10.3854      2.00000
    142     -10.3745      2.00000
    143     -10.3362      2.00000
    144     -10.3276      2.00000
    145     -10.3166      2.00000
    146     -10.1802      2.00000
    147      -9.6390      2.00000
    148      -9.6379      2.00000
    149      -9.6266      2.00000
    150      -9.5842      2.00000
    151      -9.4910      2.00000
    152      -9.4043      2.00000
    153      -9.3703      2.00000
    154      -9.2547      2.00000
    155      -9.2463      2.00000
    156      -9.1352      2.00000
    157      -9.1263      2.00000
    158      -9.0997      2.00000
    159      -8.9896      2.00000
    160      -8.9743      2.00000
    161      -8.8094      2.00000
    162      -8.7841      2.00000
    163      -8.7632      2.00000
    164      -8.7319      2.00000
    165      -8.7160      2.00000
    166      -8.7126      2.00000
    167      -8.5847      2.00000
    168      -8.5497      2.00000
    169      -8.5230      2.00000
    170      -8.5158      2.00000
    171      -8.4828      2.00000
    172      -8.4597      2.00000
    173      -8.4489      2.00000
    174      -8.4280      2.00000
    175      -8.3986      2.00000
    176      -8.3194      2.00000
    177      -8.3011      2.00000
    178      -8.2831      2.00000
    179      -8.2120      2.00000
    180      -8.1809      2.00000
    181      -8.1681      2.00000
    182      -8.0977      2.00000
    183      -8.0800      2.00000
    184      -7.9888      2.00000
    185      -7.9066      2.00000
    186      -7.9043      2.00000
    187      -7.8524      2.00000
    188      -7.7853      2.00000
    189      -7.7354      2.00000
    190      -7.7115      2.00000
    191      -7.6992      2.00000
    192      -7.6472      2.00000
    193      -7.5553      2.00000
    194      -7.4629      2.00000
    195      -7.4437      2.00000
    196      -7.4112      2.00000
    197      -7.3564      2.00000
    198      -7.3496      2.00000
    199      -7.2431      2.00000
    200      -7.2083      2.00000
    201      -7.1752      2.00000
    202      -7.1639      2.00000
    203      -7.0679      2.00000
    204      -6.7920      2.00000
    205      -6.7332      2.00000
    206      -6.7152      2.00000
    207      -6.6852      2.00000
    208      -6.6787      2.00000
    209      -6.6137      2.00000
    210      -6.6117      2.00000
    211      -6.5522      2.00000
    212      -6.5137      2.00000
    213      -6.4059      2.00000
    214      -6.3976      2.00000
    215      -6.3874      2.00000
    216      -6.3244      2.00000
    217      -6.2807      2.00000
    218      -5.8971      2.00000
    219      -5.8204      2.00000
    220      -5.7048      2.00000
    221      -5.6623      2.00000
    222      -5.6432      2.00000
    223      -5.6371      2.00000
    224      -5.5979      2.00000
    225      -5.5866      2.00000
    226      -5.5378      2.00000
    227      -5.5287      2.00000
    228      -5.5164      2.00000
    229      -5.4331      2.00000
    230      -5.3652      2.00000
    231      -5.3121      2.00000
    232      -5.2297      2.00000
    233      -5.2182      2.00000
    234      -5.1128      2.00000
    235      -5.0163      2.00000
    236      -4.9984      2.00000
    237      -4.9841      2.00000
    238      -4.8745      2.00000
    239      -4.8577      2.00000
    240      -4.8346      2.00000
    241      -4.8056      2.00000
    242      -4.7715      2.00000
    243      -4.7320      2.00000
    244      -4.5916      2.00000
    245      -4.5849      2.00000
    246      -4.5501      2.00000
    247      -4.5108      2.00000
    248      -4.4856      2.00000
    249      -4.4408      2.00000
    250      -4.4297      2.00000
    251      -4.3969      2.00000
    252      -4.3418      2.00000
    253      -4.3293      2.00000
    254      -4.2810      2.00000
    255      -4.2311      2.00000
    256      -4.2300      2.00000
    257      -4.1924      2.00000
    258      -4.1916      2.00000
    259      -4.1518      2.00000
    260      -4.0590      2.00000
    261      -3.8772      2.00000
    262      -3.8363      2.00000
    263      -3.7043      2.00000
    264      -3.6715      2.00000
    265      -3.5715      2.00000
    266      -3.4691      2.00000
    267      -3.2877      2.00000
    268      -3.1843      2.00000
    269      -2.7503      2.00000
    270      -2.7325      2.00000
    271      -2.6536      2.00000
    272      -2.6336      2.00000
    273      -2.6157      2.00000
    274      -2.5949      2.00000
    275      -2.5918      2.00000
    276      -2.5228      2.00000
    277      -2.4821      1.99997
    278      -2.4796      1.99996
    279      -2.4014      1.93994
    280      -2.3359      1.02337
    281      -2.3314      0.92133
    282      -2.2682      0.05921
    283      -1.4118      0.00000
    284      -0.7628      0.00000
    285      -0.7265      0.00000
    286      -0.6678      0.00000
    287      -0.4119      0.00000
    288      -0.3259      0.00000
    289       0.0385      0.00000
    290       0.1517      0.00000
    291       0.2574      0.00000
    292       0.5625      0.00000
    293       0.5982      0.00000
    294       0.9116      0.00000
    295       0.9980      0.00000
    296       1.1177      0.00000
    297       1.1464      0.00000
    298       1.2232      0.00000
    299       1.3449      0.00000
    300       1.5735      0.00000
    301       1.6130      0.00000
    302       1.6729      0.00000
    303       1.7304      0.00000
    304       1.8006      0.00000
    305       1.8275      0.00000
    306       1.8865      0.00000
    307       1.9564      0.00000
    308       1.9995      0.00000
    309       2.0640      0.00000
    310       2.0646      0.00000
    311       2.2001      0.00000
    312       2.2049      0.00000
    313       2.2959      0.00000
    314       2.3903      0.00000
    315       2.4445      0.00000
    316       2.4608      0.00000
    317       2.5762      0.00000
    318       2.6338      0.00000
    319       2.6569      0.00000
    320       2.6812      0.00000
    321       2.7079      0.00000
    322       2.7616      0.00000
    323       2.7756      0.00000
    324       2.7985      0.00000
    325       2.8764      0.00000
    326       2.9080      0.00000
    327       2.9658      0.00000
    328       2.9805      0.00000
    329       2.9980      0.00000
    330       3.0446      0.00000
    331       3.0976      0.00000
    332       3.1365      0.00000
    333       3.1497      0.00000
    334       3.1705      0.00000
    335       3.2282      0.00000
    336       3.2847      0.00000
    337       3.3124      0.00000
    338       3.3190      0.00000
    339       3.3343      0.00000
    340       3.4469      0.00000
    341       3.4817      0.00000
    342       3.5292      0.00000
    343       3.5579      0.00000
    344       3.5665      0.00000
    345       3.6063      0.00000
    346       3.6113      0.00000
    347       3.6802      0.00000
    348       3.7643      0.00000
    349       3.8377      0.00000
    350       3.8883      0.00000
    351       3.9353      0.00000
    352       3.9889      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9791      2.00000
      2     -31.9043      2.00000
      3     -31.4347      2.00000
      4     -31.4346      2.00000
      5     -30.1623      2.00000
      6     -30.1620      2.00000
      7     -30.1261      2.00000
      8     -30.0763      2.00000
      9     -29.1398      2.00000
     10     -29.1334      2.00000
     11     -28.9758      2.00000
     12     -28.9694      2.00000
     13     -26.4315      2.00000
     14     -26.3688      2.00000
     15     -26.3646      2.00000
     16     -26.3311      2.00000
     17     -26.1640      2.00000
     18     -26.1602      2.00000
     19     -25.7873      2.00000
     20     -25.7827      2.00000
     21     -25.1924      2.00000
     22     -25.1849      2.00000
     23     -25.0494      2.00000
     24     -25.0479      2.00000
     25     -25.0360      2.00000
     26     -25.0359      2.00000
     27     -24.9254      2.00000
     28     -24.9004      2.00000
     29     -24.8985      2.00000
     30     -24.8880      2.00000
     31     -24.8705      2.00000
     32     -24.8593      2.00000
     33     -24.8535      2.00000
     34     -24.8185      2.00000
     35     -24.7903      2.00000
     36     -24.7519      2.00000
     37     -24.7466      2.00000
     38     -24.6840      2.00000
     39     -24.6777      2.00000
     40     -24.5240      2.00000
     41     -24.0195      2.00000
     42     -24.0164      2.00000
     43     -23.6263      2.00000
     44     -23.2997      2.00000
     45     -23.2987      2.00000
     46     -22.9524      2.00000
     47     -22.9499      2.00000
     48     -22.2235      2.00000
     49     -22.1838      2.00000
     50     -22.1803      2.00000
     51     -20.9352      2.00000
     52     -20.9008      2.00000
     53     -20.8397      2.00000
     54     -20.8390      2.00000
     55     -20.7567      2.00000
     56     -20.7544      2.00000
     57     -20.7125      2.00000
     58     -20.7114      2.00000
     59     -20.7020      2.00000
     60     -20.6864      2.00000
     61     -20.5921      2.00000
     62     -20.5872      2.00000
     63     -17.5376      2.00000
     64     -17.3210      2.00000
     65     -17.2498      2.00000
     66     -17.1462      2.00000
     67     -16.8454      2.00000
     68     -15.9292      2.00000
     69     -15.8571      2.00000
     70     -15.7125      2.00000
     71     -15.5399      2.00000
     72     -15.4644      2.00000
     73     -15.4436      2.00000
     74     -15.2877      2.00000
     75     -15.2706      2.00000
     76     -15.1615      2.00000
     77     -15.0785      2.00000
     78     -15.0493      2.00000
     79     -15.0243      2.00000
     80     -14.9909      2.00000
     81     -14.9632      2.00000
     82     -14.9427      2.00000
     83     -14.9296      2.00000
     84     -14.8923      2.00000
     85     -14.8576      2.00000
     86     -14.8111      2.00000
     87     -14.2032      2.00000
     88     -14.1973      2.00000
     89     -14.0200      2.00000
     90     -13.9978      2.00000
     91     -13.8572      2.00000
     92     -13.8275      2.00000
     93     -13.7232      2.00000
     94     -13.7217      2.00000
     95     -13.7141      2.00000
     96     -13.7093      2.00000
     97     -13.6905      2.00000
     98     -13.6727      2.00000
     99     -13.6718      2.00000
    100     -13.6276      2.00000
    101     -13.6170      2.00000
    102     -13.6140      2.00000
    103     -13.5821      2.00000
    104     -13.5816      2.00000
    105     -13.3560      2.00000
    106     -13.3251      2.00000
    107     -12.9760      2.00000
    108     -12.8967      2.00000
    109     -12.8798      2.00000
    110     -12.8005      2.00000
    111     -12.7328      2.00000
    112     -12.7194      2.00000
    113     -12.6243      2.00000
    114     -12.5701      2.00000
    115     -12.5289      2.00000
    116     -12.3762      2.00000
    117     -12.3154      2.00000
    118     -12.2333      2.00000
    119     -12.0266      2.00000
    120     -11.9453      2.00000
    121     -11.8833      2.00000
    122     -11.6893      2.00000
    123     -11.6409      2.00000
    124     -11.5990      2.00000
    125     -11.5733      2.00000
    126     -11.3594      2.00000
    127     -11.3389      2.00000
    128     -11.3215      2.00000
    129     -11.2948      2.00000
    130     -11.2751      2.00000
    131     -11.2064      2.00000
    132     -11.0677      2.00000
    133     -11.0176      2.00000
    134     -10.9422      2.00000
    135     -10.9116      2.00000
    136     -10.9053      2.00000
    137     -10.8580      2.00000
    138     -10.7945      2.00000
    139     -10.6347      2.00000
    140     -10.6211      2.00000
    141     -10.4117      2.00000
    142     -10.3802      2.00000
    143     -10.3600      2.00000
    144     -10.3410      2.00000
    145     -10.3224      2.00000
    146     -10.1806      2.00000
    147      -9.6391      2.00000
    148      -9.6051      2.00000
    149      -9.5524      2.00000
    150      -9.5177      2.00000
    151      -9.5016      2.00000
    152      -9.4525      2.00000
    153      -9.4336      2.00000
    154      -9.3922      2.00000
    155      -9.2012      2.00000
    156      -9.1641      2.00000
    157      -9.1018      2.00000
    158      -9.0556      2.00000
    159      -8.9627      2.00000
    160      -8.9090      2.00000
    161      -8.8576      2.00000
    162      -8.7688      2.00000
    163      -8.7413      2.00000
    164      -8.7321      2.00000
    165      -8.6976      2.00000
    166      -8.6570      2.00000
    167      -8.6506      2.00000
    168      -8.6310      2.00000
    169      -8.5759      2.00000
    170      -8.5501      2.00000
    171      -8.5000      2.00000
    172      -8.4388      2.00000
    173      -8.4291      2.00000
    174      -8.4156      2.00000
    175      -8.3699      2.00000
    176      -8.3434      2.00000
    177      -8.3232      2.00000
    178      -8.2743      2.00000
    179      -8.2081      2.00000
    180      -8.1880      2.00000
    181      -8.1438      2.00000
    182      -8.0718      2.00000
    183      -8.0322      2.00000
    184      -8.0036      2.00000
    185      -7.9087      2.00000
    186      -7.8953      2.00000
    187      -7.8572      2.00000
    188      -7.7935      2.00000
    189      -7.7312      2.00000
    190      -7.7230      2.00000
    191      -7.6454      2.00000
    192      -7.6313      2.00000
    193      -7.5370      2.00000
    194      -7.5135      2.00000
    195      -7.4461      2.00000
    196      -7.4345      2.00000
    197      -7.3431      2.00000
    198      -7.3068      2.00000
    199      -7.2413      2.00000
    200      -7.1850      2.00000
    201      -7.1778      2.00000
    202      -7.1696      2.00000
    203      -7.1341      2.00000
    204      -6.7961      2.00000
    205      -6.7443      2.00000
    206      -6.7239      2.00000
    207      -6.6846      2.00000
    208      -6.6735      2.00000
    209      -6.6377      2.00000
    210      -6.6220      2.00000
    211      -6.5688      2.00000
    212      -6.5158      2.00000
    213      -6.3954      2.00000
    214      -6.3756      2.00000
    215      -6.3505      2.00000
    216      -6.2902      2.00000
    217      -6.2662      2.00000
    218      -5.9221      2.00000
    219      -5.8517      2.00000
    220      -5.7141      2.00000
    221      -5.6722      2.00000
    222      -5.6586      2.00000
    223      -5.6248      2.00000
    224      -5.5759      2.00000
    225      -5.5720      2.00000
    226      -5.5351      2.00000
    227      -5.5177      2.00000
    228      -5.5051      2.00000
    229      -5.4292      2.00000
    230      -5.3382      2.00000
    231      -5.2959      2.00000
    232      -5.2876      2.00000
    233      -5.2339      2.00000
    234      -5.1307      2.00000
    235      -4.9950      2.00000
    236      -4.9650      2.00000
    237      -4.9629      2.00000
    238      -4.8635      2.00000
    239      -4.8479      2.00000
    240      -4.8278      2.00000
    241      -4.8266      2.00000
    242      -4.7565      2.00000
    243      -4.7147      2.00000
    244      -4.6059      2.00000
    245      -4.5914      2.00000
    246      -4.5544      2.00000
    247      -4.5303      2.00000
    248      -4.4875      2.00000
    249      -4.4635      2.00000
    250      -4.4616      2.00000
    251      -4.3662      2.00000
    252      -4.3519      2.00000
    253      -4.3431      2.00000
    254      -4.3010      2.00000
    255      -4.2591      2.00000
    256      -4.2360      2.00000
    257      -4.2117      2.00000
    258      -4.1718      2.00000
    259      -4.1526      2.00000
    260      -4.0654      2.00000
    261      -3.8882      2.00000
    262      -3.8328      2.00000
    263      -3.7123      2.00000
    264      -3.6758      2.00000
    265      -3.5672      2.00000
    266      -3.4687      2.00000
    267      -3.2845      2.00000
    268      -3.2103      2.00000
    269      -2.7518      2.00000
    270      -2.7334      2.00000
    271      -2.6552      2.00000
    272      -2.6333      2.00000
    273      -2.5863      2.00000
    274      -2.5809      2.00000
    275      -2.4824      1.99997
    276      -2.4620      1.99967
    277      -2.4336      1.99477
    278      -2.4039      1.94899
    279      -2.3523      1.37716
    280      -2.3377      1.06199
    281      -2.3303      0.89638
    282      -2.3249      0.77727
    283      -1.4875      0.00000
    284      -1.4228      0.00000
    285      -1.0636      0.00000
    286      -0.9811      0.00000
    287       0.1429      0.00000
    288       0.1738      0.00000
    289       0.4345      0.00000
    290       0.4391      0.00000
    291       0.5024      0.00000
    292       0.5063      0.00000
    293       0.6127      0.00000
    294       0.6949      0.00000
    295       1.0374      0.00000
    296       1.0772      0.00000
    297       1.1523      0.00000
    298       1.2208      0.00000
    299       1.2504      0.00000
    300       1.3989      0.00000
    301       1.5298      0.00000
    302       1.6669      0.00000
    303       1.7032      0.00000
    304       1.7783      0.00000
    305       1.8434      0.00000
    306       1.9961      0.00000
    307       2.0086      0.00000
    308       2.1039      0.00000
    309       2.1126      0.00000
    310       2.2094      0.00000
    311       2.2211      0.00000
    312       2.2786      0.00000
    313       2.2875      0.00000
    314       2.3640      0.00000
    315       2.4225      0.00000
    316       2.4489      0.00000
    317       2.5183      0.00000
    318       2.5937      0.00000
    319       2.5962      0.00000
    320       2.6277      0.00000
    321       2.6638      0.00000
    322       2.7189      0.00000
    323       2.7214      0.00000
    324       2.7369      0.00000
    325       2.8162      0.00000
    326       2.8605      0.00000
    327       2.8617      0.00000
    328       2.9658      0.00000
    329       3.0602      0.00000
    330       3.0689      0.00000
    331       3.0895      0.00000
    332       3.1680      0.00000
    333       3.1963      0.00000
    334       3.2364      0.00000
    335       3.2416      0.00000
    336       3.2932      0.00000
    337       3.3332      0.00000
    338       3.3654      0.00000
    339       3.4006      0.00000
    340       3.4547      0.00000
    341       3.4609      0.00000
    342       3.4768      0.00000
    343       3.4860      0.00000
    344       3.5093      0.00000
    345       3.5708      0.00000
    346       3.6258      0.00000
    347       3.6364      0.00000
    348       3.7025      0.00000
    349       3.7767      0.00000
    350       3.8625      0.00000
    351       3.8695      0.00000
    352       3.9202      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.671  -0.289   0.000  -0.007  -0.001   0.000  -0.006  -0.001
 -0.289  -1.869   0.000  -0.011   0.001   0.000  -0.011   0.001
  0.000   0.000 -17.283  -0.000   0.000 -17.018  -0.000   0.000
 -0.007  -0.011  -0.000 -17.292  -0.005  -0.000 -17.027  -0.005
 -0.001   0.001   0.000  -0.005 -17.293   0.000  -0.005 -17.027
  0.000   0.000 -17.018  -0.000   0.000 -16.749  -0.000   0.000
 -0.006  -0.011  -0.000 -17.027  -0.005  -0.000 -16.758  -0.005
 -0.001   0.001   0.000  -0.005 -17.027   0.000  -0.005 -16.759
  0.000   0.000  -0.000   0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.009   0.000   0.000  -0.008   0.000   0.000
 -0.002  -0.000  -0.000  -0.011   0.000  -0.000  -0.011   0.000
 -0.004  -0.001   0.000   0.000  -0.009   0.000   0.000  -0.009
 -0.004  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.167   0.016   0.000   0.169  -0.017   0.000   0.000   0.001   0.003   0.003
 -0.003   0.282   0.000   0.419  -0.075   0.000  -0.321   0.062   0.000   0.000   0.001  -0.020  -0.016
  0.000   0.000   4.278   0.000   0.000  -2.216   0.000   0.000  -0.048   0.099   0.000   0.000   0.000
 -0.167   0.419   0.000   3.525  -0.665   0.000  -1.581   0.597   0.000   0.000   0.110  -0.061  -0.035
  0.016  -0.075   0.000  -0.665   3.108   0.000   0.597  -1.179   0.000   0.000  -0.026   0.023   0.040
  0.000   0.000  -2.216   0.000   0.000   2.169   0.000   0.000   0.042  -0.075   0.000   0.000   0.000
  0.169  -0.321   0.000  -1.581   0.597   0.000   1.645  -0.532   0.000   0.000  -0.079   0.053   0.031
 -0.017   0.062   0.000   0.597  -1.179   0.000  -0.532   1.260   0.000   0.000   0.024  -0.006  -0.036
  0.000   0.000  -0.048   0.000   0.000   0.042   0.000   0.000   0.010  -0.003   0.000   0.000   0.000
  0.000   0.000   0.099   0.000   0.000  -0.075   0.000   0.000  -0.003   0.015   0.000   0.000   0.000
  0.001   0.001   0.000   0.110  -0.026   0.000  -0.079   0.024   0.000   0.000   0.007  -0.003  -0.000
  0.003  -0.020   0.000  -0.061   0.023   0.000   0.053  -0.006   0.000   0.000  -0.003   0.005  -0.000
  0.003  -0.016   0.000  -0.035   0.040   0.000   0.031  -0.036   0.000   0.000  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193462
  Edisp (eV):   -9.34642

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  109855.71279109544.03253************     0.00000     0.00000   312.99862
  Hartree118918.93353118911.50864************     0.00000    -0.00000   263.87900
  E(xc)   -2503.20823 -2505.02421 -2501.84796     0.00000    -0.00000     1.04619
  Local  ************************221749.92688     0.00000     0.00000  -566.33680
  n-local  -661.90921  -667.20972  -676.87484     0.00000     0.00000    -3.96234
  augment   148.88378   159.06124   160.09811    -0.00000    -0.00000    -0.62912
  Kinetic 10150.57652 10291.15490 10261.53930     0.00000    -0.00000    -8.34737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.03662   -10.50479    -8.04947    -0.00000     0.00000    -0.04532
  -------------------------------------------------------------------------------------
  Total      11.00276     9.01854    10.79588     0.00000     0.00000    -1.39714
  in kB       4.78447     3.92165     4.69451     0.00000     0.00000    -0.60754
  external pressure =        4.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+03 0.520E-11 0.670E+03   -.125E+03 0.816E-15 -.675E+03   -.445E+00 0.000E+00 0.420E+01   0.936E-02 0.123E-11 0.147E+00
   -.756E+02 0.329E-11 0.891E+02   0.766E+02 0.257E-13 -.923E+02   -.873E+00 0.000E+00 0.288E+01   -.314E-01 0.300E-11 0.205E+00
   0.593E+02 -.515E+02 0.373E+02   -.599E+02 0.515E+02 -.417E+02   0.509E+00 0.356E-01 0.427E+01   0.125E-01 -.638E-01 0.128E+00
   0.593E+02 0.515E+02 0.373E+02   -.599E+02 -.515E+02 -.417E+02   0.509E+00 -.356E-01 0.427E+01   0.125E-01 0.638E-01 0.128E+00
   -.759E+02 -.708E-12 0.843E+02   0.762E+02 -.409E-13 -.877E+02   -.262E+00 0.000E+00 0.319E+01   -.350E-02 -.962E-12 0.499E-01
   0.937E+02 -.164E-11 0.661E+03   -.937E+02 -.888E-13 -.665E+03   -.390E-01 0.000E+00 0.435E+01   -.364E-01 -.233E-11 0.155E+00
   -.550E+02 -.811E+02 0.695E+03   0.554E+02 0.805E+02 -.700E+03   -.236E+00 0.497E+00 0.429E+01   -.518E-01 0.887E-01 0.191E+00
   -.550E+02 0.811E+02 0.695E+03   0.554E+02 -.805E+02 -.700E+03   -.236E+00 -.497E+00 0.429E+01   -.518E-01 -.887E-01 0.191E+00
   0.139E+01 -.254E+01 0.808E+02   -.113E+01 0.209E+01 -.832E+02   -.321E+00 0.468E+00 0.219E+01   0.152E-02 -.108E-01 0.297E-01
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   0.793E+02 0.204E+02 -.162E+03   -.871E+02 -.217E+02 0.163E+03   0.778E+01 0.153E+01 -.125E+01   0.367E-01 -.384E-01 -.512E-02
   0.793E+02 -.204E+02 -.162E+03   -.871E+02 0.217E+02 0.163E+03   0.778E+01 -.153E+01 -.125E+01   0.367E-01 0.384E-01 -.512E-02
   -.298E+02 0.689E+02 -.157E+03   0.331E+02 -.750E+02 0.157E+03   -.329E+01 0.636E+01 -.431E+00   0.158E-01 -.399E-01 -.369E-02
   -.298E+02 -.689E+02 -.157E+03   0.331E+02 0.750E+02 0.157E+03   -.329E+01 -.636E+01 -.431E+00   0.158E-01 0.399E-01 -.369E-02
   -.106E+02 0.875E+02 0.742E+02   0.107E+02 -.955E+02 -.738E+02   0.272E-01 0.797E+01 -.499E+00   0.456E-02 0.573E-03 0.130E-01
   -.106E+02 -.875E+02 0.742E+02   0.107E+02 0.955E+02 -.738E+02   0.272E-01 -.797E+01 -.499E+00   0.456E-02 -.573E-03 0.130E-01
   0.482E+01 -.562E+01 0.139E+03   -.729E+01 0.657E+01 -.144E+03   0.247E+01 -.107E+01 0.492E+01   0.101E-01 0.409E-02 0.150E-01
   0.482E+01 0.562E+01 0.139E+03   -.729E+01 -.657E+01 -.144E+03   0.247E+01 0.107E+01 0.492E+01   0.101E-01 -.409E-02 0.150E-01
   -.182E+02 0.248E-12 0.367E+02   0.206E+02 0.416E-14 -.407E+02   -.257E+01 0.000E+00 0.400E+01   0.153E-02 -.214E-12 0.256E-02
   0.827E+02 0.142E-12 -.277E+02   -.907E+02 0.377E-14 0.268E+02   0.801E+01 0.000E+00 0.970E+00   -.417E-02 -.181E-13 0.230E-03
 -----------------------------------------------------------------------------------------------
   -.105E+02 0.638E-10 -.276E+03   0.881E-12 -.212E-12 0.232E-11   0.103E+02 0.000E+00 0.270E+03   0.167E+00 -.269E-11 0.623E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.19024      8.02780      2.46757        -0.195854      0.000000      0.033485
      4.78818      8.02780      5.08734         0.117335      0.000000      0.006164
      5.53456     12.93458      4.80012        -0.007956     -0.004306     -0.036149
      5.53456      3.12102      4.80012        -0.007956      0.004306     -0.036149
      0.14058      0.00000      5.04794         0.117272      0.000000     -0.082953
      3.69797      0.00000      2.58383        -0.034943      0.000000     -0.045019
      2.79031      5.08637      2.63346         0.003670      0.020057      0.007538
      2.79031     10.96923      2.63346         0.003670     -0.020057      0.007538
      9.01784     11.94327      3.82678        -0.070131      0.018805     -0.141952
      9.01784      4.11233      3.82678        -0.070131     -0.018805     -0.141952
      1.18633     11.82968      8.61067         0.062112      0.083181      0.332247
      1.18633      4.22592      8.61067         0.062112     -0.083181      0.332247
      8.30840      0.00000      8.90485         0.042745      0.000000      0.240249
      3.52891      8.02780      8.87402        -0.183910      0.000000      0.156693
      6.00894     12.29715      8.65576        -0.014604     -0.262130      0.258696
      6.00894      3.75845      8.65576        -0.014604      0.262130      0.258696
      8.46536     13.39269      7.17086        -0.222726     -0.184211      0.783123
      8.46536      2.66291      7.17086        -0.222726      0.184211      0.783123
      3.73873     10.71015      7.19254        -0.040263      0.056670     -0.193566
      3.73873      5.34545      7.19254        -0.040263     -0.056670     -0.193566
      9.48587      5.36356      1.06052         0.094625     -0.246228     -0.212192
      9.48587     10.69204      1.06052         0.094625      0.246228     -0.212192
      4.68474      2.76337      1.19969        -0.138872      0.218582     -0.291601
      4.68474     13.29223      1.19969        -0.138872     -0.218582     -0.291601
      1.53532      8.02780      5.21625        -0.018646      0.000000      0.100769
      7.62956      8.02780      6.95873         0.129245      0.000000      0.124374
      2.80097     14.23602      5.89653        -0.053920     -0.032922      0.089416
      2.80097      1.81958      5.89653        -0.053920      0.032922      0.089416
      6.88320      0.00000      3.72685         0.002363      0.000000      0.108686
      0.70783      0.00000      2.15603        -0.105138      0.000000      0.136870
      5.70301      6.09827      3.00510        -0.002464      0.015159      0.088200
      5.70301      9.95733      3.00510        -0.002464     -0.015159      0.088200
      4.32018     11.93070      7.84828        -0.074094     -0.200831      0.127141
      4.32018      4.12490      7.84828        -0.074094      0.200831      0.127141
      9.05624     12.15845      7.82124        -0.132771      0.285371     -0.156482
      9.05624      3.89715      7.82124        -0.132771     -0.285371     -0.156482
      7.01650     13.41127      7.52459         0.206735      0.037746     -0.212213
      7.01650      2.64433      7.52459         0.206735     -0.037746     -0.212213
      9.10244     14.59046      7.85418        -0.010561     -0.185973     -0.123482
      9.10244      1.46514      7.85418        -0.010561      0.185973     -0.123482
      4.38040      9.49261      7.83772        -0.176705      0.197220      0.027046
      4.38040      6.56299      7.83772        -0.176705     -0.197220      0.027046
      2.28165     10.68753      7.56106         0.291101      0.049267     -0.130437
      2.28165      5.36807      7.56106         0.291101     -0.049267     -0.130437
      8.64811     13.45825      5.75875         0.336879      0.033628     -0.698368
      8.64811      2.59735      5.75875         0.336879     -0.033628     -0.698368
      3.94057     10.69297      5.76823        -0.004015      0.078417      0.023226
      3.94057      5.36263      5.76823        -0.004015     -0.078417      0.023226
      1.67096      8.02780      8.12492         0.048141      0.000000     -0.164923
      7.52885     10.87174      5.01338         0.208913      0.158469      0.116355
      7.52885      5.18386      5.01338         0.208913     -0.158469      0.116355
      1.94971     13.70524      8.59958        -0.050706     -0.193446      0.025483
      1.94971      2.35036      8.59958        -0.050706      0.193446      0.025483
      6.82617     10.42568      8.63223        -0.127183      0.149956     -0.009357
      6.82617      5.62992      8.63223        -0.127183     -0.149956     -0.009357
      0.75658     11.03240      5.15804         0.059781     -0.039798      0.050359
      0.75658      5.02320      5.15804         0.059781      0.039798      0.050359
      2.83866      8.02780      2.36085         0.216063      0.000000     -0.164269
      3.99437      3.93417      0.61392         0.175484     -0.190598     -0.084356
      3.99437     12.12143      0.61392         0.175484      0.190598     -0.084356
      8.69322      4.15423      0.80740         0.128345     -0.116022     -0.245641
      8.69322     11.90137      0.80740         0.128345      0.116022     -0.245641
      1.27607      5.21446      0.59459        -0.297413      0.000792     -0.080535
      1.27607     10.84114      0.59459        -0.297413     -0.000792     -0.080535
      8.86086      6.55515      0.48547        -0.130530      0.135070     -0.275297
      8.86086      9.50045      0.48547        -0.130530     -0.135070     -0.275297
      4.26710      1.51544      0.52962         0.085004      0.184964     -0.075905
      4.26710     14.54016      0.52962         0.085004     -0.184964     -0.075905
      6.16162      2.93742      1.02452        -0.177079     -0.010194     -0.135140
      6.16162     13.11818      1.02452        -0.177079      0.010194     -0.135140
      9.51860      5.55834      2.59978         0.136359      0.146592      0.383758
      9.51860     10.49726      2.59978         0.136359     -0.146592      0.383758
      4.33747      2.67648      2.66889         0.006150     -0.020141      0.128844
      4.33747     13.37912      2.66889         0.006150      0.020141      0.128844
      5.27410      8.02780     10.08677         0.066699      0.000000     -0.110867
      6.45056      0.00000      8.37990        -0.117628      0.000000     -0.158056
      0.56952      0.00000      9.99278         0.089885      0.000000     -0.143790
      0.85829      2.70140      3.51545        -0.007614     -0.000879     -0.041225
      0.85829     13.35420      3.51545        -0.007614      0.000879     -0.041225
      5.63570     13.51227     10.24556        -0.098832      0.103180     -0.000390
      5.63570      2.54333     10.24556        -0.098832     -0.103180     -0.000390
      0.65738     10.53721     10.11606        -0.043199     -0.117462     -0.129038
      0.65738      5.51839     10.11606        -0.043199      0.117462     -0.129038
      7.58155      2.97749      3.05841        -0.022720     -0.057284      0.205507
      7.58155     13.07811      3.05841        -0.022720      0.057284      0.205507
      5.50172      0.00000      6.15827         0.083331      0.000000      0.151366
      1.57794      8.02780      7.08529        -0.112964      0.000000      0.241396
      0.77731      8.02780      8.51743         0.031393      0.000000     -0.110213
      6.85100     10.53368      4.31321        -0.099240     -0.113217     -0.156432
      6.85100      5.52192      4.31321        -0.099240      0.113217     -0.156432
      7.84600     10.05728      5.44832         0.064456     -0.005705      0.049119
      7.84600      5.99832      5.44832         0.064456      0.005705      0.049119
      2.44660     13.85720      7.68983        -0.016994     -0.059722      0.036919
      2.44660      2.19840      7.68983        -0.016994      0.059722      0.036919
      1.11737     14.21496      8.40902        -0.030403      0.014850      0.063888
      1.11737      1.84064      8.40902        -0.030403     -0.014850      0.063888
      7.58624     10.17015      8.05344        -0.078529      0.089128      0.071185
      7.58624      5.88545      8.05344        -0.078529     -0.089128      0.071185
      6.11247      9.81929      8.28685        -0.056722      0.118220      0.111893
      6.11247      6.23631      8.28685        -0.056722     -0.118220      0.111893
      0.90087     10.06170      5.04696         0.017467     -0.098679     -0.109132
      0.90087      5.99390      5.04696         0.017467      0.098679     -0.109132
      1.21980     11.24493      5.98523         0.057104      0.043564     -0.154352
      1.21980      4.81067      5.98523         0.057104     -0.043564     -0.154352
      2.59885      8.02780      3.30658         0.030419      0.000000      0.056336
      3.81854      8.02780      2.29255        -0.165536      0.000000      0.047416
      5.42353      8.02780     11.04569        -0.130762      0.000000      0.180812
      6.16131      8.02780      9.66214        -0.044477      0.000000     -0.061875
      5.99452      0.00000      7.25327        -0.039425      0.000000      0.008502
      0.79997      0.00000     10.93448        -0.180368      0.000000      0.311794
      5.66389      0.00000      8.94115        -0.171549      0.000000      0.323614
      1.43387      0.00000      9.52186        -0.144713      0.000000      0.016300
      1.58305      2.48723      4.14310        -0.026064      0.003145     -0.126187
      1.58305     13.56837      4.14310        -0.026064     -0.003145     -0.126187
      0.75402      1.91787      2.88841         0.146659      0.004527      0.046404
      0.75402     14.13773      2.88841         0.146659     -0.004527      0.046404
      4.75781     13.69827     10.64722         0.033847     -0.235619     -0.055232
      4.75781      2.35733     10.64722         0.033847      0.235619     -0.055232
      6.07105     14.41344     10.21688         0.214976     -0.092920      0.012613
      6.07105      1.64216     10.21688         0.214976      0.092920      0.012613
      9.30747     10.33911     10.26266         0.027266      0.127406      0.033854
      9.30747      5.71649     10.26266         0.027266     -0.127406      0.033854
      1.10386      9.63550     10.16888         0.127449      0.223983      0.039812
      1.10386      6.42010     10.16888         0.127449     -0.223983      0.039812
      7.57726      1.99719      3.12496         0.095856      0.045750      0.006136
      7.57726     14.05841      3.12496         0.095856     -0.045750      0.006136
      7.08588      3.13736      2.15046         0.027324     -0.092597      0.155426
      7.08588     12.91824      2.15046         0.027324      0.092597      0.155426
      6.05516      0.00000      5.25069        -0.141737      0.000000     -0.047867
      4.52567      0.00000      6.03530         0.022253      0.000000      0.045949
 -----------------------------------------------------------------------------------
    total drift:                                0.012246      0.000000     -0.030755


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.0465950695 eV

  energy  without entropy=     -660.9571590690  energy(sigma->0) =     -661.00187707
 
 d Force = 0.2244661E-02[ 0.329E-04, 0.446E-02]  d Energy = 0.2552820E-02-0.308E-03
 d Force = 0.3746071E+02[ 0.375E+02, 0.374E+02]  d Ewald  = 0.3746071E+02-0.633E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1005042E-01  (-0.5730957E+01)
 number of electron     559.9999896 magnetization 
 augmentation part       34.6046178 magnetization 

  free energy =  -0.651709451775E+03  energy without entropy=  -0.651624778611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7407163E+00  (-0.7427995E+00)
 number of electron     559.9999913 magnetization 
 augmentation part       34.1968770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1652
  0.1652

  free energy =  -0.652450168123E+03  energy without entropy=  -0.652443246317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.3574920E+00  (-0.8348939E+00)
 number of electron     559.9999888 magnetization 
 augmentation part       34.2604991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2268
  0.3752  0.0783

  free energy =  -0.652092676122E+03  energy without entropy=  -0.652055605137E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3333329E-01  (-0.7247333E+00)
 number of electron     559.9999896 magnetization 
 augmentation part       34.8648250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4091
  1.0220  0.1264  0.0788

  free energy =  -0.652059342836E+03  energy without entropy=  -0.652029439901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2251862E+00  (-0.1879190E-01)
 number of electron     559.9999897 magnetization 
 augmentation part       34.6404482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5224
  1.1188  0.7563  0.1360  0.0784

  free energy =  -0.651834156649E+03  energy without entropy=  -0.651758540379E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4310059E-02  (-0.3094345E-01)
 number of electron     559.9999898 magnetization 
 augmentation part       34.5180276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5889
  1.5391  0.9424  0.0784  0.1383  0.2460

  free energy =  -0.651829846590E+03  energy without entropy=  -0.651743671140E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3273066E-02  (-0.1705362E-01)
 number of electron     559.9999898 magnetization 
 augmentation part       34.4011158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6522
  1.8631  0.9690  0.6393  0.0784  0.1371  0.2262

  free energy =  -0.651833119656E+03  energy without entropy=  -0.651747489496E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.7681070E-02  (-0.2977880E-01)
 number of electron     559.9999897 magnetization 
 augmentation part       34.6247479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6844
  2.0775  0.8292  0.7205  0.7205  0.0784  0.1369  0.2275

  free energy =  -0.651825438586E+03  energy without entropy=  -0.651742950243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1535078E-02  (-0.1517403E-01)
 number of electron     559.9999898 magnetization 
 augmentation part       34.4593759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6918
  2.1630  0.9843  0.9843  0.6312  0.0784  0.1369  0.3265  0.2298

  free energy =  -0.651823903508E+03  energy without entropy=  -0.651733764959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.3643215E-02  (-0.1211132E-02)
 number of electron     559.9999898 magnetization 
 augmentation part       34.5202486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7423
  2.2658  1.1481  1.1481  0.7978  0.4384  0.4384  0.0784  0.1369  0.2290

  free energy =  -0.651820260293E+03  energy without entropy=  -0.651730138929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.9852063E-03  (-0.1645769E-03)
 number of electron     559.9999898 magnetization 
 augmentation part       34.5202486 magnetization 

  free energy =  -0.651821245499E+03  energy without entropy=  -0.651730508287E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3542       2 -39.1685       3 -38.6682       4 -38.6682       5 -39.2079
       6 -37.3300       7 -37.4059       8 -37.4059       9 -42.2317      10 -42.2317
      11 -45.4131      12 -45.4131      13 -45.1653      14 -45.2637      15 -45.4672
      16 -45.4672      17-100.6342      18-100.6342      19-100.5344      20-100.5344
      21 -96.4159      22 -96.4159      23 -96.3665      24 -96.3665      25 -97.8343
      26 -97.8731      27 -97.5531      28 -97.5531      29 -97.0740      30 -95.5652
      31 -96.0230      32 -96.0230      33 -80.3136      34 -80.3136      35 -80.4291
      36 -80.4291      37 -80.3871      38 -80.3871      39 -80.4787      40 -80.4787
      41 -80.3789      42 -80.3789      43 -80.3718      44 -80.3718      45 -79.7257
      46 -79.7257      47 -79.5937      48 -79.5937      49 -80.3434      50 -78.6793
      51 -78.6793      52 -80.4936      53 -80.4936      54 -81.2148      55 -81.2148
      56 -79.2350      57 -79.2350      58 -77.4890      59 -76.2250      60 -76.2250
      61 -76.2898      62 -76.2898      63 -76.3217      64 -76.3217      65 -76.3296
      66 -76.3296      67 -76.1909      68 -76.1909      69 -76.5237      70 -76.5237
      71 -76.4645      72 -76.4645      73 -76.1866      74 -76.1866      75 -81.7413
      76 -79.6029      77 -81.8435      78 -78.3631      79 -78.3631      80 -81.9182
      81 -81.9182      82 -81.7679      83 -81.7679      84 -77.5444      85 -77.5444
      86 -79.7534      87 -42.6508      88 -44.3502      89 -41.2394      90 -41.2394
      91 -42.7300      92 -42.7300      93 -42.7499      94 -42.7499      95 -44.1221
      96 -44.1221      97 -44.5037      98 -44.5037      99 -44.4489     100 -44.4489
     101 -42.6094     102 -42.6094     103 -43.3336     104 -43.3336     105 -41.6437
     106 -41.3596     107 -45.4843     108 -45.2507     109 -41.5557     110 -45.5593
     111 -44.2092     112 -45.4157     113 -42.1632     114 -42.1632     115 -41.2331
     116 -41.2331     117 -45.4828     118 -45.4828     119 -44.8629     120 -44.8629
     121 -45.3738     122 -45.3738     123 -44.6604     124 -44.6604     125 -41.4327
     126 -41.4327     127 -39.7344     128 -39.7344     129 -41.6882     130 -43.2284
 
 
 
 E-fermi :  -2.3370     XC(G=0):  -4.1547     alpha+bet : -3.1975

 Fermi energy:        -2.3369534070

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9387      2.00000
      2     -31.9063      2.00000
      3     -31.4145      2.00000
      4     -31.4144      2.00000
      5     -30.1549      2.00000
      6     -30.1545      2.00000
      7     -30.1045      2.00000
      8     -30.0832      2.00000
      9     -29.1021      2.00000
     10     -29.0954      2.00000
     11     -28.9732      2.00000
     12     -28.9667      2.00000
     13     -26.4644      2.00000
     14     -26.4097      2.00000
     15     -26.4057      2.00000
     16     -26.3431      2.00000
     17     -26.2625      2.00000
     18     -26.2590      2.00000
     19     -25.8567      2.00000
     20     -25.8512      2.00000
     21     -25.1933      2.00000
     22     -25.1857      2.00000
     23     -25.0325      2.00000
     24     -25.0322      2.00000
     25     -24.9354      2.00000
     26     -24.9283      2.00000
     27     -24.9267      2.00000
     28     -24.9221      2.00000
     29     -24.9203      2.00000
     30     -24.9010      2.00000
     31     -24.8864      2.00000
     32     -24.8546      2.00000
     33     -24.8464      2.00000
     34     -24.7946      2.00000
     35     -24.7725      2.00000
     36     -24.7524      2.00000
     37     -24.7308      2.00000
     38     -24.6923      2.00000
     39     -24.6920      2.00000
     40     -24.5254      2.00000
     41     -23.9663      2.00000
     42     -23.9632      2.00000
     43     -23.6282      2.00000
     44     -23.2845      2.00000
     45     -23.2835      2.00000
     46     -22.9420      2.00000
     47     -22.9394      2.00000
     48     -22.2176      2.00000
     49     -22.1687      2.00000
     50     -22.1653      2.00000
     51     -20.9588      2.00000
     52     -20.9287      2.00000
     53     -20.8904      2.00000
     54     -20.8903      2.00000
     55     -20.7710      2.00000
     56     -20.7685      2.00000
     57     -20.7125      2.00000
     58     -20.6960      2.00000
     59     -20.6051      2.00000
     60     -20.6032      2.00000
     61     -20.5953      2.00000
     62     -20.5898      2.00000
     63     -17.5083      2.00000
     64     -17.3246      2.00000
     65     -17.2343      2.00000
     66     -17.1279      2.00000
     67     -16.8433      2.00000
     68     -15.9293      2.00000
     69     -15.8595      2.00000
     70     -15.6798      2.00000
     71     -15.4966      2.00000
     72     -15.4652      2.00000
     73     -15.4094      2.00000
     74     -15.2870      2.00000
     75     -15.2710      2.00000
     76     -15.1612      2.00000
     77     -15.0429      2.00000
     78     -15.0346      2.00000
     79     -15.0040      2.00000
     80     -14.9651      2.00000
     81     -14.9450      2.00000
     82     -14.9297      2.00000
     83     -14.8988      2.00000
     84     -14.8731      2.00000
     85     -14.8533      2.00000
     86     -14.7481      2.00000
     87     -14.2289      2.00000
     88     -14.1908      2.00000
     89     -14.0371      2.00000
     90     -14.0157      2.00000
     91     -13.9420      2.00000
     92     -13.9076      2.00000
     93     -13.7119      2.00000
     94     -13.7115      2.00000
     95     -13.7072      2.00000
     96     -13.6980      2.00000
     97     -13.6758      2.00000
     98     -13.6614      2.00000
     99     -13.6535      2.00000
    100     -13.6321      2.00000
    101     -13.6045      2.00000
    102     -13.5932      2.00000
    103     -13.5861      2.00000
    104     -13.5855      2.00000
    105     -13.4231      2.00000
    106     -13.3751      2.00000
    107     -12.9692      2.00000
    108     -12.9255      2.00000
    109     -12.8805      2.00000
    110     -12.8205      2.00000
    111     -12.7392      2.00000
    112     -12.7136      2.00000
    113     -12.6415      2.00000
    114     -12.5325      2.00000
    115     -12.5027      2.00000
    116     -12.3720      2.00000
    117     -12.2690      2.00000
    118     -12.2325      2.00000
    119     -11.9900      2.00000
    120     -11.8798      2.00000
    121     -11.8236      2.00000
    122     -11.6704      2.00000
    123     -11.6392      2.00000
    124     -11.6110      2.00000
    125     -11.5712      2.00000
    126     -11.3958      2.00000
    127     -11.3667      2.00000
    128     -11.3454      2.00000
    129     -11.3098      2.00000
    130     -11.2823      2.00000
    131     -11.2264      2.00000
    132     -11.0518      2.00000
    133     -10.9886      2.00000
    134     -10.9436      2.00000
    135     -10.9409      2.00000
    136     -10.9345      2.00000
    137     -10.8671      2.00000
    138     -10.8199      2.00000
    139     -10.6272      2.00000
    140     -10.6217      2.00000
    141     -10.3991      2.00000
    142     -10.3558      2.00000
    143     -10.3380      2.00000
    144     -10.3368      2.00000
    145     -10.3028      2.00000
    146     -10.2013      2.00000
    147      -9.6334      2.00000
    148      -9.6331      2.00000
    149      -9.6101      2.00000
    150      -9.5681      2.00000
    151      -9.4594      2.00000
    152      -9.3701      2.00000
    153      -9.3687      2.00000
    154      -9.2636      2.00000
    155      -9.2503      2.00000
    156      -9.1224      2.00000
    157      -9.1145      2.00000
    158      -9.0998      2.00000
    159      -8.9717      2.00000
    160      -8.9437      2.00000
    161      -8.8057      2.00000
    162      -8.7636      2.00000
    163      -8.7429      2.00000
    164      -8.7286      2.00000
    165      -8.7016      2.00000
    166      -8.6984      2.00000
    167      -8.5835      2.00000
    168      -8.5507      2.00000
    169      -8.5332      2.00000
    170      -8.5093      2.00000
    171      -8.5027      2.00000
    172      -8.4867      2.00000
    173      -8.4517      2.00000
    174      -8.4044      2.00000
    175      -8.3822      2.00000
    176      -8.3043      2.00000
    177      -8.2969      2.00000
    178      -8.2745      2.00000
    179      -8.2172      2.00000
    180      -8.1661      2.00000
    181      -8.1529      2.00000
    182      -8.0831      2.00000
    183      -8.0512      2.00000
    184      -7.9800      2.00000
    185      -7.8857      2.00000
    186      -7.8796      2.00000
    187      -7.8342      2.00000
    188      -7.7790      2.00000
    189      -7.7244      2.00000
    190      -7.7151      2.00000
    191      -7.6855      2.00000
    192      -7.6260      2.00000
    193      -7.5403      2.00000
    194      -7.4492      2.00000
    195      -7.4245      2.00000
    196      -7.3959      2.00000
    197      -7.3525      2.00000
    198      -7.3458      2.00000
    199      -7.2307      2.00000
    200      -7.2033      2.00000
    201      -7.1627      2.00000
    202      -7.1496      2.00000
    203      -7.0496      2.00000
    204      -6.7887      2.00000
    205      -6.7204      2.00000
    206      -6.6268      2.00000
    207      -6.6138      2.00000
    208      -6.6063      2.00000
    209      -6.5829      2.00000
    210      -6.5504      2.00000
    211      -6.5280      2.00000
    212      -6.4984      2.00000
    213      -6.3856      2.00000
    214      -6.3815      2.00000
    215      -6.3690      2.00000
    216      -6.2930      2.00000
    217      -6.2520      2.00000
    218      -5.8743      2.00000
    219      -5.7856      2.00000
    220      -5.6838      2.00000
    221      -5.6473      2.00000
    222      -5.6292      2.00000
    223      -5.6249      2.00000
    224      -5.5924      2.00000
    225      -5.5660      2.00000
    226      -5.5108      2.00000
    227      -5.5090      2.00000
    228      -5.4945      2.00000
    229      -5.4125      2.00000
    230      -5.3376      2.00000
    231      -5.2897      2.00000
    232      -5.2163      2.00000
    233      -5.1979      2.00000
    234      -5.0931      2.00000
    235      -5.0089      2.00000
    236      -4.9996      2.00000
    237      -4.9493      2.00000
    238      -4.8719      2.00000
    239      -4.8243      2.00000
    240      -4.8206      2.00000
    241      -4.7982      2.00000
    242      -4.7737      2.00000
    243      -4.7419      2.00000
    244      -4.5925      2.00000
    245      -4.5898      2.00000
    246      -4.5568      2.00000
    247      -4.5161      2.00000
    248      -4.4832      2.00000
    249      -4.4495      2.00000
    250      -4.4283      2.00000
    251      -4.4033      2.00000
    252      -4.3403      2.00000
    253      -4.3360      2.00000
    254      -4.2822      2.00000
    255      -4.2412      2.00000
    256      -4.2363      2.00000
    257      -4.2005      2.00000
    258      -4.1981      2.00000
    259      -4.1593      2.00000
    260      -4.0511      2.00000
    261      -3.8745      2.00000
    262      -3.8325      2.00000
    263      -3.7017      2.00000
    264      -3.6716      2.00000
    265      -3.5496      2.00000
    266      -3.4758      2.00000
    267      -3.2719      2.00000
    268      -3.1709      2.00000
    269      -2.7590      2.00000
    270      -2.7401      2.00000
    271      -2.6665      2.00000
    272      -2.6488      2.00000
    273      -2.6220      2.00000
    274      -2.5965      2.00000
    275      -2.5930      2.00000
    276      -2.5171      2.00000
    277      -2.4773      1.99993
    278      -2.4746      1.99990
    279      -2.3967      1.90880
    280      -2.3444      1.16683
    281      -2.3296      0.83601
    282      -2.2668      0.04716
    283      -1.4153      0.00000
    284      -0.7622      0.00000
    285      -0.7395      0.00000
    286      -0.6802      0.00000
    287      -0.4304      0.00000
    288      -0.3414      0.00000
    289       0.0428      0.00000
    290       0.1556      0.00000
    291       0.2516      0.00000
    292       0.5592      0.00000
    293       0.6156      0.00000
    294       0.9257      0.00000
    295       1.0075      0.00000
    296       1.1065      0.00000
    297       1.1574      0.00000
    298       1.2378      0.00000
    299       1.3422      0.00000
    300       1.5822      0.00000
    301       1.6152      0.00000
    302       1.6907      0.00000
    303       1.7175      0.00000
    304       1.8143      0.00000
    305       1.8400      0.00000
    306       1.9064      0.00000
    307       1.9700      0.00000
    308       2.0144      0.00000
    309       2.0640      0.00000
    310       2.0751      0.00000
    311       2.2204      0.00000
    312       2.2209      0.00000
    313       2.3072      0.00000
    314       2.4134      0.00000
    315       2.4607      0.00000
    316       2.4844      0.00000
    317       2.5983      0.00000
    318       2.6372      0.00000
    319       2.6768      0.00000
    320       2.6986      0.00000
    321       2.7250      0.00000
    322       2.7611      0.00000
    323       2.8080      0.00000
    324       2.8220      0.00000
    325       2.8946      0.00000
    326       2.9229      0.00000
    327       2.9630      0.00000
    328       2.9900      0.00000
    329       3.0186      0.00000
    330       3.0626      0.00000
    331       3.1369      0.00000
    332       3.1419      0.00000
    333       3.1478      0.00000
    334       3.1867      0.00000
    335       3.2607      0.00000
    336       3.3064      0.00000
    337       3.3277      0.00000
    338       3.3316      0.00000
    339       3.3432      0.00000
    340       3.4670      0.00000
    341       3.4939      0.00000
    342       3.5484      0.00000
    343       3.5796      0.00000
    344       3.5813      0.00000
    345       3.6230      0.00000
    346       3.6412      0.00000
    347       3.7062      0.00000
    348       3.7882      0.00000
    349       3.8889      0.00000
    350       3.9139      0.00000
    351       3.9514      0.00000
    352       4.0161      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9387      2.00000
      2     -31.9063      2.00000
      3     -31.4145      2.00000
      4     -31.4144      2.00000
      5     -30.1549      2.00000
      6     -30.1545      2.00000
      7     -30.1045      2.00000
      8     -30.0832      2.00000
      9     -29.1018      2.00000
     10     -29.0951      2.00000
     11     -28.9735      2.00000
     12     -28.9670      2.00000
     13     -26.4644      2.00000
     14     -26.4097      2.00000
     15     -26.4057      2.00000
     16     -26.3431      2.00000
     17     -26.2627      2.00000
     18     -26.2592      2.00000
     19     -25.8566      2.00000
     20     -25.8510      2.00000
     21     -25.1957      2.00000
     22     -25.1878      2.00000
     23     -25.0325      2.00000
     24     -25.0322      2.00000
     25     -24.9287      2.00000
     26     -24.9226      2.00000
     27     -24.9203      2.00000
     28     -24.9193      2.00000
     29     -24.9177      2.00000
     30     -24.8916      2.00000
     31     -24.8913      2.00000
     32     -24.8628      2.00000
     33     -24.8523      2.00000
     34     -24.7996      2.00000
     35     -24.7739      2.00000
     36     -24.7556      2.00000
     37     -24.7324      2.00000
     38     -24.6922      2.00000
     39     -24.6914      2.00000
     40     -24.5254      2.00000
     41     -23.9662      2.00000
     42     -23.9631      2.00000
     43     -23.6282      2.00000
     44     -23.2845      2.00000
     45     -23.2835      2.00000
     46     -22.9421      2.00000
     47     -22.9396      2.00000
     48     -22.2176      2.00000
     49     -22.1684      2.00000
     50     -22.1648      2.00000
     51     -20.9588      2.00000
     52     -20.9288      2.00000
     53     -20.8899      2.00000
     54     -20.8898      2.00000
     55     -20.7725      2.00000
     56     -20.7701      2.00000
     57     -20.7123      2.00000
     58     -20.6958      2.00000
     59     -20.6049      2.00000
     60     -20.6038      2.00000
     61     -20.5940      2.00000
     62     -20.5893      2.00000
     63     -17.5108      2.00000
     64     -17.3215      2.00000
     65     -17.2313      2.00000
     66     -17.1279      2.00000
     67     -16.8480      2.00000
     68     -15.9293      2.00000
     69     -15.8593      2.00000
     70     -15.6791      2.00000
     71     -15.4966      2.00000
     72     -15.4660      2.00000
     73     -15.4070      2.00000
     74     -15.2852      2.00000
     75     -15.2696      2.00000
     76     -15.1402      2.00000
     77     -15.0590      2.00000
     78     -15.0274      2.00000
     79     -15.0035      2.00000
     80     -14.9676      2.00000
     81     -14.9421      2.00000
     82     -14.9227      2.00000
     83     -14.9075      2.00000
     84     -14.8722      2.00000
     85     -14.8353      2.00000
     86     -14.7871      2.00000
     87     -14.2203      2.00000
     88     -14.2033      2.00000
     89     -14.0379      2.00000
     90     -14.0171      2.00000
     91     -13.9455      2.00000
     92     -13.9184      2.00000
     93     -13.7135      2.00000
     94     -13.7126      2.00000
     95     -13.7058      2.00000
     96     -13.6991      2.00000
     97     -13.6760      2.00000
     98     -13.6633      2.00000
     99     -13.6576      2.00000
    100     -13.6320      2.00000
    101     -13.5989      2.00000
    102     -13.5903      2.00000
    103     -13.5873      2.00000
    104     -13.5863      2.00000
    105     -13.4093      2.00000
    106     -13.3768      2.00000
    107     -12.9641      2.00000
    108     -12.8830      2.00000
    109     -12.8593      2.00000
    110     -12.8386      2.00000
    111     -12.7105      2.00000
    112     -12.7090      2.00000
    113     -12.6437      2.00000
    114     -12.5585      2.00000
    115     -12.5171      2.00000
    116     -12.3606      2.00000
    117     -12.3193      2.00000
    118     -12.2280      2.00000
    119     -11.9873      2.00000
    120     -11.8891      2.00000
    121     -11.8303      2.00000
    122     -11.6724      2.00000
    123     -11.6369      2.00000
    124     -11.6042      2.00000
    125     -11.5701      2.00000
    126     -11.3951      2.00000
    127     -11.3695      2.00000
    128     -11.3447      2.00000
    129     -11.3103      2.00000
    130     -11.2782      2.00000
    131     -11.2236      2.00000
    132     -11.0579      2.00000
    133     -10.9921      2.00000
    134     -10.9428      2.00000
    135     -10.9355      2.00000
    136     -10.9241      2.00000
    137     -10.8644      2.00000
    138     -10.7948      2.00000
    139     -10.6219      2.00000
    140     -10.6080      2.00000
    141     -10.3987      2.00000
    142     -10.3840      2.00000
    143     -10.3518      2.00000
    144     -10.3414      2.00000
    145     -10.3271      2.00000
    146     -10.2014      2.00000
    147      -9.6234      2.00000
    148      -9.5899      2.00000
    149      -9.5392      2.00000
    150      -9.5088      2.00000
    151      -9.4889      2.00000
    152      -9.4435      2.00000
    153      -9.4324      2.00000
    154      -9.3636      2.00000
    155      -9.2027      2.00000
    156      -9.1625      2.00000
    157      -9.1006      2.00000
    158      -9.0450      2.00000
    159      -8.9303      2.00000
    160      -8.8755      2.00000
    161      -8.8184      2.00000
    162      -8.7799      2.00000
    163      -8.7388      2.00000
    164      -8.7308      2.00000
    165      -8.6799      2.00000
    166      -8.6609      2.00000
    167      -8.6521      2.00000
    168      -8.6138      2.00000
    169      -8.5875      2.00000
    170      -8.5863      2.00000
    171      -8.4954      2.00000
    172      -8.4185      2.00000
    173      -8.4052      2.00000
    174      -8.3953      2.00000
    175      -8.3871      2.00000
    176      -8.3346      2.00000
    177      -8.3177      2.00000
    178      -8.2654      2.00000
    179      -8.2046      2.00000
    180      -8.1744      2.00000
    181      -8.1466      2.00000
    182      -8.0429      2.00000
    183      -8.0071      2.00000
    184      -7.9959      2.00000
    185      -7.8893      2.00000
    186      -7.8710      2.00000
    187      -7.8443      2.00000
    188      -7.7849      2.00000
    189      -7.7265      2.00000
    190      -7.7237      2.00000
    191      -7.6280      2.00000
    192      -7.6277      2.00000
    193      -7.5111      2.00000
    194      -7.4898      2.00000
    195      -7.4352      2.00000
    196      -7.4182      2.00000
    197      -7.3395      2.00000
    198      -7.3075      2.00000
    199      -7.2319      2.00000
    200      -7.1717      2.00000
    201      -7.1711      2.00000
    202      -7.1573      2.00000
    203      -7.1087      2.00000
    204      -6.7872      2.00000
    205      -6.7335      2.00000
    206      -6.6423      2.00000
    207      -6.6150      2.00000
    208      -6.6087      2.00000
    209      -6.5923      2.00000
    210      -6.5834      2.00000
    211      -6.5280      2.00000
    212      -6.4986      2.00000
    213      -6.3827      2.00000
    214      -6.3579      2.00000
    215      -6.3312      2.00000
    216      -6.2572      2.00000
    217      -6.2341      2.00000
    218      -5.8960      2.00000
    219      -5.8168      2.00000
    220      -5.6937      2.00000
    221      -5.6597      2.00000
    222      -5.6463      2.00000
    223      -5.6135      2.00000
    224      -5.5728      2.00000
    225      -5.5520      2.00000
    226      -5.5076      2.00000
    227      -5.4892      2.00000
    228      -5.4884      2.00000
    229      -5.4018      2.00000
    230      -5.3149      2.00000
    231      -5.2752      2.00000
    232      -5.2672      2.00000
    233      -5.2193      2.00000
    234      -5.1115      2.00000
    235      -4.9851      2.00000
    236      -4.9688      2.00000
    237      -4.9262      2.00000
    238      -4.8411      2.00000
    239      -4.8385      2.00000
    240      -4.8185      2.00000
    241      -4.8102      2.00000
    242      -4.7602      2.00000
    243      -4.7187      2.00000
    244      -4.6128      2.00000
    245      -4.5936      2.00000
    246      -4.5608      2.00000
    247      -4.5296      2.00000
    248      -4.4938      2.00000
    249      -4.4763      2.00000
    250      -4.4647      2.00000
    251      -4.3699      2.00000
    252      -4.3488      2.00000
    253      -4.3407      2.00000
    254      -4.3053      2.00000
    255      -4.2611      2.00000
    256      -4.2406      2.00000
    257      -4.2235      2.00000
    258      -4.1795      2.00000
    259      -4.1617      2.00000
    260      -4.0581      2.00000
    261      -3.8870      2.00000
    262      -3.8293      2.00000
    263      -3.7108      2.00000
    264      -3.6767      2.00000
    265      -3.5447      2.00000
    266      -3.4756      2.00000
    267      -3.2687      2.00000
    268      -3.1960      2.00000
    269      -2.7598      2.00000
    270      -2.7407      2.00000
    271      -2.6688      2.00000
    272      -2.6490      2.00000
    273      -2.5875      2.00000
    274      -2.5826      2.00000
    275      -2.4780      1.99993
    276      -2.4566      1.99929
    277      -2.4315      1.99249
    278      -2.3986      1.91884
    279      -2.3500      1.28882
    280      -2.3461      1.20349
    281      -2.3311      0.86906
    282      -2.3266      0.76944
    283      -1.5035      0.00000
    284      -1.4266      0.00000
    285      -1.0710      0.00000
    286      -0.9844      0.00000
    287       0.1431      0.00000
    288       0.1746      0.00000
    289       0.4288      0.00000
    290       0.4359      0.00000
    291       0.4910      0.00000
    292       0.4974      0.00000
    293       0.6139      0.00000
    294       0.6991      0.00000
    295       1.0308      0.00000
    296       1.0776      0.00000
    297       1.1620      0.00000
    298       1.2406      0.00000
    299       1.2668      0.00000
    300       1.4068      0.00000
    301       1.5409      0.00000
    302       1.6731      0.00000
    303       1.7123      0.00000
    304       1.7793      0.00000
    305       1.8371      0.00000
    306       2.0078      0.00000
    307       2.0154      0.00000
    308       2.1090      0.00000
    309       2.1330      0.00000
    310       2.2163      0.00000
    311       2.2346      0.00000
    312       2.2988      0.00000
    313       2.3010      0.00000
    314       2.3696      0.00000
    315       2.4447      0.00000
    316       2.4623      0.00000
    317       2.5333      0.00000
    318       2.6102      0.00000
    319       2.6165      0.00000
    320       2.6730      0.00000
    321       2.6807      0.00000
    322       2.7338      0.00000
    323       2.7453      0.00000
    324       2.7519      0.00000
    325       2.8339      0.00000
    326       2.8703      0.00000
    327       2.8822      0.00000
    328       2.9782      0.00000
    329       3.0835      0.00000
    330       3.0928      0.00000
    331       3.1131      0.00000
    332       3.1912      0.00000
    333       3.2152      0.00000
    334       3.2421      0.00000
    335       3.2474      0.00000
    336       3.3027      0.00000
    337       3.3406      0.00000
    338       3.3853      0.00000
    339       3.4022      0.00000
    340       3.4666      0.00000
    341       3.4805      0.00000
    342       3.5029      0.00000
    343       3.5367      0.00000
    344       3.5500      0.00000
    345       3.5971      0.00000
    346       3.6437      0.00000
    347       3.6601      0.00000
    348       3.7291      0.00000
    349       3.8184      0.00000
    350       3.9012      0.00000
    351       3.9022      0.00000
    352       3.9408      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.672  -0.284   0.000  -0.007  -0.000   0.000  -0.006  -0.000
 -0.284  -1.872   0.000  -0.011   0.001   0.000  -0.010   0.001
  0.000   0.000 -17.277   0.000  -0.000 -17.012   0.000  -0.000
 -0.007  -0.011   0.000 -17.287  -0.005   0.000 -17.022  -0.005
 -0.000   0.001  -0.000  -0.005 -17.287  -0.000  -0.005 -17.022
  0.000   0.000 -17.012   0.000  -0.000 -16.744   0.000  -0.000
 -0.006  -0.010   0.000 -17.022  -0.005   0.000 -16.753  -0.005
 -0.000   0.001  -0.000  -0.005 -17.022  -0.000  -0.005 -16.753
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.008   0.000  -0.000  -0.008   0.000  -0.000
 -0.002  -0.000   0.000  -0.011  -0.000   0.000  -0.011  -0.000
 -0.004  -0.001  -0.000   0.000  -0.009  -0.000   0.000  -0.009
 -0.004  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.163   0.018   0.000   0.166  -0.018   0.000   0.000   0.001   0.003   0.003
 -0.003   0.281   0.000   0.404  -0.069   0.000  -0.307   0.056   0.000   0.000   0.000  -0.020  -0.015
  0.000   0.000   4.274   0.000   0.000  -2.211   0.000   0.000  -0.046   0.096   0.000   0.000   0.000
 -0.163   0.404   0.000   3.494  -0.669   0.000  -1.553   0.600   0.000   0.000   0.108  -0.059  -0.034
  0.018  -0.069   0.000  -0.669   3.127   0.000   0.600  -1.196   0.000   0.000  -0.026   0.021   0.040
  0.000   0.000  -2.211   0.000   0.000   2.164   0.000   0.000   0.040  -0.072   0.000   0.000   0.000
  0.166  -0.307   0.000  -1.553   0.600   0.000   1.621  -0.534   0.000   0.000  -0.077   0.052   0.031
 -0.018   0.056   0.000   0.600  -1.196   0.000  -0.534   1.275   0.000   0.000   0.024  -0.005  -0.036
  0.000   0.000  -0.046   0.000   0.000   0.040   0.000   0.000   0.010  -0.003   0.000   0.000   0.000
  0.000   0.000   0.096   0.000   0.000  -0.072   0.000   0.000  -0.003   0.015   0.000   0.000   0.000
  0.001   0.000   0.000   0.108  -0.026   0.000  -0.077   0.024   0.000   0.000   0.007  -0.003  -0.000
  0.003  -0.020   0.000  -0.059   0.021   0.000   0.052  -0.005   0.000   0.000  -0.003   0.005  -0.000
  0.003  -0.015   0.000  -0.034   0.040   0.000   0.031  -0.036   0.000   0.000  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193438
  Edisp (eV):   -9.33863

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  109643.37709109324.00485************    -0.00000     0.00000   312.35204
  Hartree118674.03439118662.00973************     0.00000    -0.00000   260.06128
  E(xc)   -2503.43400 -2505.30858 -2502.18956     0.00000     0.00000     1.06708
  Local  ************************221262.18918     0.00000     0.00000  -560.01160
  n-local  -660.55653  -665.61361  -677.32301     0.00000     0.00000    -3.89268
  augment   148.47493   158.65997   159.80623    -0.00000    -0.00000    -0.73164
  Kinetic 10146.60084 10287.88572 10262.30196    -0.00000     0.00000    -9.46917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.03728   -10.46563    -7.98378    -0.00000     0.00000    -0.04966
  -------------------------------------------------------------------------------------
  Total       9.87851     8.46616     2.66203     0.00000     0.00000    -0.67433
  in kB       4.29560     3.68145     1.15756     0.00000     0.00000    -0.29323
  external pressure =        3.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+03 0.228E-11 0.676E+03   -.125E+03 -.617E-14 -.679E+03   -.463E+00 0.000E+00 0.412E+01   0.108E+00 -.928E-12 -.104E+01
   -.765E+02 -.793E-12 0.886E+02   0.774E+02 -.161E-13 -.905E+02   -.849E+00 0.000E+00 0.288E+01   0.561E-01 -.124E-12 -.113E+01
   0.602E+02 -.528E+02 0.404E+02   -.607E+02 0.527E+02 -.434E+02   0.441E+00 0.612E-01 0.425E+01   -.412E-01 0.119E-01 -.131E+01
   0.602E+02 0.528E+02 0.404E+02   -.607E+02 -.527E+02 -.434E+02   0.441E+00 -.612E-01 0.425E+01   -.412E-01 -.119E-01 -.131E+01
   -.763E+02 0.136E-11 0.842E+02   0.765E+02 0.133E-14 -.863E+02   -.239E+00 0.000E+00 0.313E+01   0.492E-01 0.291E-12 -.115E+01
   0.923E+02 0.188E-11 0.664E+03   -.926E+02 -.222E-13 -.668E+03   -.185E-01 0.000E+00 0.431E+01   0.260E+00 0.399E-12 -.132E+01
   -.553E+02 -.807E+02 0.699E+03   0.555E+02 0.805E+02 -.702E+03   -.199E+00 0.474E+00 0.423E+01   0.639E-01 -.270E+00 -.122E+01
   -.553E+02 0.807E+02 0.699E+03   0.555E+02 -.805E+02 -.702E+03   -.199E+00 -.474E+00 0.423E+01   0.639E-01 0.270E+00 -.122E+01
   0.166E+01 -.311E+01 0.820E+02   -.136E+01 0.258E+01 -.841E+02   -.346E+00 0.631E+00 0.236E+01   -.838E-02 0.925E-03 -.276E+00
   0.166E+01 0.311E+01 0.820E+02   -.136E+01 -.258E+01 -.841E+02   -.346E+00 -.631E+00 0.236E+01   -.838E-02 -.925E-03 -.276E+00
   -.381E+01 0.141E+01 -.266E+03   0.374E+01 -.138E+01 0.264E+03   0.138E+00 0.309E-01 0.212E+01   -.921E-04 0.471E-01 -.170E+00
   -.381E+01 -.141E+01 -.266E+03   0.374E+01 0.138E+01 0.264E+03   0.138E+00 -.309E-01 0.212E+01   -.921E-04 -.471E-01 -.170E+00
   0.111E+02 -.120E-12 -.298E+03   -.123E+02 -.827E-14 0.296E+03   0.104E+01 0.000E+00 0.252E+01   0.819E-01 -.206E-12 -.195E+00
   0.227E+02 -.637E-12 -.296E+03   -.229E+02 0.245E-15 0.294E+03   -.105E+00 0.000E+00 0.200E+01   0.866E-01 0.161E-12 -.193E+00
   0.300E+01 0.746E+00 -.268E+03   -.340E+01 -.366E+00 0.266E+03   0.384E+00 -.565E+00 0.250E+01   -.531E-02 -.465E-01 -.172E+00
   0.300E+01 -.746E+00 -.268E+03   -.340E+01 0.366E+00 0.266E+03   0.384E+00 0.565E+00 0.250E+01   -.531E-02 0.465E-01 -.172E+00
   -.894E+01 0.114E+02 -.442E+03   0.860E+01 -.114E+02 0.436E+03   0.407E+00 -.991E-01 0.639E+01   0.427E-01 -.882E-01 -.742E+00
   -.894E+01 -.114E+02 -.442E+03   0.860E+01 0.114E+02 0.436E+03   0.407E+00 0.991E-01 0.639E+01   0.427E-01 0.882E-01 -.742E+00
   0.295E+01 -.150E+02 -.437E+03   -.193E+01 0.154E+02 0.430E+03   -.117E+01 -.336E+00 0.712E+01   0.660E-01 0.106E+00 -.739E+00
   0.295E+01 0.150E+02 -.437E+03   -.193E+01 -.154E+02 0.430E+03   -.117E+01 0.336E+00 0.712E+01   0.660E-01 -.106E+00 -.739E+00
   0.223E+01 0.434E+01 0.791E+03   -.307E+01 -.550E+01 -.796E+03   0.984E+00 0.128E+01 0.601E+01   -.238E-01 -.114E+00 -.493E+00
   0.223E+01 -.434E+01 0.791E+03   -.307E+01 0.550E+01 -.796E+03   0.984E+00 -.128E+01 0.601E+01   -.238E-01 0.114E+00 -.493E+00
   -.262E+01 0.127E+02 0.779E+03   0.113E+01 -.128E+02 -.781E+03   0.134E+01 0.294E+00 0.225E+01   -.125E-01 -.169E-01 -.724E+00
   -.262E+01 -.127E+02 0.779E+03   0.113E+01 0.128E+02 -.781E+03   0.134E+01 -.294E+00 0.225E+01   -.125E-01 0.169E-01 -.724E+00
   0.827E+02 0.811E-12 0.109E+02   -.830E+02 0.363E-13 -.107E+02   0.282E+00 0.000E+00 0.869E+00   -.147E-01 -.393E-12 -.973E+00
   -.874E+02 0.177E-11 -.427E+03   0.876E+02 -.166E-13 0.427E+03   -.370E-01 0.000E+00 0.669E+00   -.748E-01 -.660E-13 -.822E+00
   -.314E+02 -.835E+02 -.183E+03   0.319E+02 0.839E+02 0.183E+03   -.455E+00 -.329E+00 0.108E+01   0.107E-01 -.122E-01 -.910E+00
   -.314E+02 0.835E+02 -.183E+03   0.319E+02 -.839E+02 0.183E+03   -.455E+00 0.329E+00 0.108E+01   0.107E-01 0.122E-01 -.910E+00
   -.283E+02 0.106E-11 0.424E+03   0.288E+02 0.142E-13 -.425E+03   -.281E+00 0.000E+00 0.181E+01   -.124E+00 -.854E-13 -.963E+00
   0.565E+02 0.406E-13 0.834E+03   -.569E+02 -.293E-13 -.835E+03   0.263E+00 0.000E+00 0.195E+01   0.104E+00 0.479E-12 -.582E+00
   0.137E+02 -.919E+02 0.589E+03   -.140E+02 0.920E+02 -.590E+03   0.251E+00 0.203E+00 0.173E+01   0.944E-02 -.194E+00 -.812E+00
   0.137E+02 0.919E+02 0.589E+03   -.140E+02 -.920E+02 -.590E+03   0.251E+00 -.203E+00 0.173E+01   0.944E-02 0.194E+00 -.812E+00
   -.632E+02 -.228E+03 -.683E+03   0.692E+02 0.263E+03 0.698E+03   -.607E+01 -.358E+02 -.137E+02   0.474E-02 0.182E-01 -.637E+00
   -.632E+02 0.228E+03 -.683E+03   0.692E+02 -.263E+03 0.698E+03   -.607E+01 0.358E+02 -.137E+02   0.474E-02 -.182E-01 -.637E+00
   -.767E+02 0.229E+03 -.674E+03   0.837E+02 -.263E+03 0.688E+03   -.710E+01 0.349E+02 -.133E+02   -.110E-02 -.264E-02 -.641E+00
   -.767E+02 -.229E+03 -.674E+03   0.837E+02 0.263E+03 0.688E+03   -.710E+01 -.349E+02 -.133E+02   -.110E-02 0.264E-02 -.641E+00
   0.249E+03 -.123E+02 -.548E+03   -.289E+03 0.217E+02 0.551E+03   0.401E+02 -.929E+01 -.202E+01   -.116E-02 -.155E+00 -.803E+00
   0.249E+03 0.123E+02 -.548E+03   -.289E+03 -.217E+02 0.551E+03   0.401E+02 0.929E+01 -.202E+01   -.116E-02 0.155E+00 -.803E+00
   -.104E+03 -.170E+03 -.658E+03   0.124E+03 0.198E+03 0.672E+03   -.199E+02 -.282E+02 -.129E+02   0.173E+00 -.115E+00 -.768E+00
   -.104E+03 0.170E+03 -.658E+03   0.124E+03 -.198E+03 0.672E+03   -.199E+02 0.282E+02 -.129E+02   0.173E+00 0.115E+00 -.768E+00
   -.959E+02 0.163E+03 -.651E+03   0.116E+03 -.192E+03 0.664E+03   -.206E+02 0.289E+02 -.123E+02   0.184E+00 0.124E+00 -.754E+00
   -.959E+02 -.163E+03 -.651E+03   0.116E+03 0.192E+03 0.664E+03   -.206E+02 -.289E+02 -.123E+02   0.184E+00 -.124E+00 -.754E+00
   0.229E+03 0.134E+02 -.568E+03   -.266E+03 -.235E+02 0.573E+03   0.374E+02 0.101E+02 -.449E+01   0.261E-01 0.182E+00 -.782E+00
   0.229E+03 -.134E+02 -.568E+03   -.266E+03 0.235E+02 0.573E+03   0.374E+02 -.101E+02 -.449E+01   0.261E-01 -.182E+00 -.782E+00
   -.428E+02 -.363E+02 0.985E+02   0.497E+02 0.395E+02 -.149E+03   -.665E+01 -.323E+01 0.515E+02   0.154E-01 -.293E-01 -.809E+00
   -.428E+02 0.363E+02 0.985E+02   0.497E+02 -.395E+02 -.149E+03   -.665E+01 0.323E+01 0.515E+02   0.154E-01 0.293E-01 -.809E+00
   -.285E+02 0.374E+00 0.127E+03   0.357E+02 -.802E+00 -.179E+03   -.720E+01 0.455E+00 0.533E+02   0.399E-01 0.673E-01 -.794E+00
   -.285E+02 -.374E+00 0.127E+03   0.357E+02 0.802E+00 -.179E+03   -.720E+01 -.455E+00 0.533E+02   0.399E-01 -.673E-01 -.794E+00
   0.782E+02 0.151E-11 -.662E+03   -.514E+02 -.424E-13 0.672E+03   -.265E+02 0.000E+00 -.970E+01   -.849E-01 0.232E-12 -.117E+01
   -.468E+01 0.689E+02 -.196E+02   0.804E+01 -.327E+02 0.258E+02   -.313E+01 -.360E+02 -.535E+01   -.217E-01 0.377E-01 -.788E+00
   -.468E+01 -.689E+02 -.196E+02   0.804E+01 0.327E+02 0.258E+02   -.313E+01 0.360E+02 -.535E+01   -.217E-01 -.377E-01 -.788E+00
   -.110E+03 -.299E+02 -.800E+03   0.129E+03 0.187E+02 0.829E+03   -.188E+02 0.111E+02 -.280E+02   0.998E-03 -.289E-01 -.494E+00
   -.110E+03 0.299E+02 -.800E+03   0.129E+03 -.187E+02 0.829E+03   -.188E+02 -.111E+02 -.280E+02   0.998E-03 0.289E-01 -.494E+00
   -.712E+02 0.125E+02 -.793E+03   0.725E+02 0.640E+01 0.823E+03   -.127E+01 -.186E+02 -.297E+02   -.278E-01 0.201E-01 -.489E+00
   -.712E+02 -.125E+02 -.793E+03   0.725E+02 -.640E+01 0.823E+03   -.127E+01 0.186E+02 -.297E+02   -.278E-01 -.201E-01 -.489E+00
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 -----------------------------------------------------------------------------------------------
   -.881E+01 0.475E-10 -.207E+03   -.199E-12 0.119E-12 0.512E-12   0.829E+01 0.000E+00 0.265E+03   0.511E+00 0.437E-11 -.581E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.16952      8.02780      2.45320        -0.159824      0.000000      0.043299
      4.79741      8.02780      5.09019         0.104068      0.000000      0.007881
      5.53287     12.93146      4.79442        -0.004351      0.005261     -0.031257
      5.53287      3.12414      4.79442        -0.004351     -0.005261     -0.031257
      0.15116      0.00000      5.04977         0.097869      0.000000     -0.078624
      3.69548      0.00000      2.57565        -0.046810      0.000000     -0.025402
      2.78868      5.09467      2.62541        -0.015568      0.022764      0.029250
      2.78868     10.96093      2.62541        -0.015568     -0.022764      0.029250
      9.02017     11.93717      3.80511        -0.066143      0.110940      0.020270
      9.02017      4.11843      3.80511        -0.066143     -0.110940      0.020270
      1.18278     11.82186      8.61193         0.072271      0.056684      0.243952
      1.18278      4.23374      8.61193         0.072271     -0.056684      0.243952
      8.31044      0.00000      8.90200        -0.050395      0.000000      0.264499
      3.52478      8.02780      8.87299        -0.245718      0.000000      0.222690
      6.00863     12.30629      8.65561        -0.016016     -0.228027      0.162331
      6.00863      3.74931      8.65561        -0.016016      0.228027      0.162331
      8.46279     13.39521      7.17299         0.125560     -0.144092     -0.343519
      8.46279      2.66039      7.17299         0.125560      0.144092     -0.343519
      3.73812     10.70872      7.18973        -0.082068      0.150556     -0.153772
      3.73812      5.34688      7.18973        -0.082068     -0.150556     -0.153772
      9.48256      5.36277      1.04932         0.116966      0.008437      0.324236
      9.48256     10.69283      1.04932         0.116966     -0.008437      0.324236
      4.68375      2.76726      1.19544        -0.151320      0.158431     -0.132404
      4.68375     13.28834      1.19544        -0.151320     -0.158431     -0.132404
      1.53617      8.02780      5.20968        -0.007005      0.000000      0.125157
      7.63529      8.02780      6.98467         0.126584      0.000000      0.130504
      2.79965     14.23498      5.90254        -0.045955     -0.037427      0.117886
      2.79965      1.82062      5.90254        -0.045955      0.037427      0.117886
      6.88204      0.00000      3.73877        -0.007706      0.000000      0.090612
      0.70308      0.00000      2.15329        -0.102559      0.000000      0.141117
      5.70612      6.09189      3.01089        -0.028223      0.031414      0.063818
      5.70612      9.96371      3.01089        -0.028223     -0.031414      0.063818
      4.31371     11.92656      7.85712        -0.037792     -0.146270      0.101833
      4.31371      4.12904      7.85712        -0.037792      0.146270      0.101833
      9.04916     12.16481      7.82388        -0.082953      0.092497     -0.036428
      9.04916      3.89079      7.82388        -0.082953     -0.092497     -0.036428
      7.01563     13.41879      7.50675        -0.087191     -0.027834     -0.065834
      7.01563      2.63681      7.50675        -0.087191      0.027834     -0.065834
      9.10171     14.58650      7.85551         0.011813      0.007273     -0.000177
      9.10171      1.46910      7.85551         0.011813     -0.007273     -0.000177
      4.37662      9.49666      7.83683        -0.109576      0.007516      0.081390
      4.37662      6.55894      7.83683        -0.109576     -0.007516      0.081390
      2.27964     10.68156      7.55199         0.232971      0.105686     -0.120735
      2.27964      5.37404      7.55199         0.232971     -0.105686     -0.120735
      8.66483     13.46173      5.74884         0.186555      0.000360      0.138325
      8.66483      2.59387      5.74884         0.186555     -0.000360      0.138325
      3.94790     10.69387      5.76662        -0.011429      0.103954      0.029929
      3.94790      5.36173      5.76662        -0.011429     -0.103954      0.029929
      1.66561      8.02780      8.12388         0.198284      0.000000     -0.274937
      7.52995     10.87597      5.01652         0.242140      0.143479      0.151733
      7.52995      5.17963      5.01652         0.242140     -0.143479      0.151733
      1.94378     13.69075      8.60782         0.035804     -0.129284     -0.010698
      1.94378      2.36485      8.60782         0.035804      0.129284     -0.010698
      6.82023     10.43742      8.63363         0.036099      0.327837      0.146693
      6.82023      5.61818      8.63363         0.036099     -0.327837      0.146693
      0.75538     11.03104      5.15079         0.079805     -0.080181      0.063561
      0.75538      5.02456      5.15079         0.079805      0.080181      0.063561
      2.84097      8.02780      2.36235         0.035705      0.000000     -0.097545
      4.00233      3.93832      0.60569         0.047632     -0.007301     -0.192530
      4.00233     12.11728      0.60569         0.047632      0.007301     -0.192530
      8.69984      4.15434      0.80390        -0.132659     -0.478915     -0.263852
      8.69984     11.90126      0.80390        -0.132659      0.478915     -0.263852
      1.26630      5.21555      0.58150         0.012273      0.011727     -0.142842
      1.26630     10.84005      0.58150         0.012273     -0.011727     -0.142842
      8.84844      6.54692      0.47349        -0.180174      0.270420     -0.285884
      8.84844      9.50868      0.47349        -0.180174     -0.270420     -0.285884
      4.27357      1.52229      0.51734         0.001600      0.016875     -0.174797
      4.27357     14.53331      0.51734         0.001600     -0.016875     -0.174797
      6.15898      2.93811      1.02667         0.052215      0.024869     -0.141991
      6.15898     13.11749      1.02667         0.052215     -0.024869     -0.141991
      9.52066      5.56332      2.60577         0.140152      0.203828     -0.183390
      9.52066     10.49228      2.60577         0.140152     -0.203828     -0.183390
      4.32558      2.67662      2.66174         0.018469     -0.014145      0.126492
      4.32558     13.37898      2.66174         0.018469      0.014145      0.126492
      5.26524      8.02780     10.08602         0.075790      0.000000      0.013394
      6.44415      0.00000      8.39066         0.095341      0.000000     -0.318796
      0.55951      0.00000      9.99769         0.087835      0.000000      0.099034
      0.86243      2.70071      3.51184        -0.008920      0.114423      0.012828
      0.86243     13.35489      3.51184        -0.008920     -0.114423      0.012828
      5.65115     13.49974     10.26057        -0.034997      0.122171     -0.054569
      5.65115      2.55586     10.26057        -0.034997     -0.122171     -0.054569
      0.66732     10.54503     10.12879        -0.071969      0.127694     -0.183517
      0.66732      5.51057     10.12879        -0.071969     -0.127694     -0.183517
      7.58091      2.97579      3.06429        -0.084043     -0.073693      0.064050
      7.58091     13.07981      3.06429        -0.084043      0.073693      0.064050
      5.49831      0.00000      6.16511         0.183985      0.000000      0.073114
      1.57489      8.02780      7.08588        -0.121962      0.000000      0.213946
      0.77507      8.02780      8.51474        -0.117278      0.000000     -0.016911
      6.85634     10.53051      4.31952        -0.136866     -0.097256     -0.187141
      6.85634      5.52509      4.31952        -0.136866      0.097256     -0.187141
      7.85378     10.06377      5.44983         0.085825     -0.001712      0.061589
      7.85378      5.99183      5.44983         0.085825      0.001712      0.061589
      2.44511     13.85225      7.69977        -0.058946     -0.080093      0.060138
      2.44511      2.20335      7.69977        -0.058946      0.080093      0.060138
      1.11675     14.20995      8.42570        -0.051955      0.007629      0.039950
      1.11675      1.84565      8.42570        -0.051955     -0.007629      0.039950
      7.57890     10.17262      8.06089         0.002617      0.069401      0.011161
      7.57890      5.88298      8.06089         0.002617     -0.069401      0.011161
      6.11166      9.83184      8.30032        -0.283183     -0.072680      0.005474
      6.11166      6.22376      8.30032        -0.283183      0.072680      0.005474
      0.90342     10.06003      5.04149         0.002278     -0.069658     -0.124131
      0.90342      5.99557      5.04149         0.002278      0.069658     -0.124131
      1.22558     11.24491      5.97345         0.054669      0.066572     -0.141828
      1.22558      4.81069      5.97345         0.054669     -0.066572     -0.141828
      2.60022      8.02780      3.31020         0.081202      0.000000     -0.042160
      3.81698      8.02780      2.28620        -0.026666      0.000000      0.074193
      5.41414      8.02780     11.04725        -0.160514      0.000000      0.081154
      6.15216      8.02780      9.66321         0.017902      0.000000     -0.092600
      5.98777      0.00000      7.25381        -0.063767      0.000000      0.015851
      0.78600      0.00000     10.94460        -0.240525      0.000000      0.130063
      5.66186      0.00000      8.95094        -0.327957      0.000000      0.457584
      1.42589      0.00000      9.53510        -0.043920      0.000000     -0.047576
      1.58557      2.49131      4.14211        -0.023058     -0.000984     -0.116879
      1.58557     13.56429      4.14211        -0.023058      0.000984     -0.116879
      0.75897      1.91734      2.89083         0.138900     -0.088752     -0.035702
      0.75897     14.13826      2.89083         0.138900      0.088752     -0.035702
      4.76550     13.68412     10.64109        -0.059729     -0.214529     -0.000190
      4.76550      2.37148     10.64109        -0.059729      0.214529     -0.000190
      6.07553     14.40750     10.22499         0.235823     -0.079652      0.027050
      6.07553      1.64810     10.22499         0.235823      0.079652      0.027050
      9.31771     10.34843     10.26161        -0.099865      0.086963      0.071281
      9.31771      5.70717     10.26161        -0.099865     -0.086963      0.071281
      1.10858      9.64658     10.17116         0.274142     -0.059371      0.073275
      1.10858      6.40902     10.17116         0.274142      0.059371      0.073275
      7.58889      1.99515      3.12559         0.094782      0.058113      0.021348
      7.58889     14.06045      3.12559         0.094782     -0.058113      0.021348
      7.08172      3.13219      2.15361         0.066375     -0.097707      0.227319
      7.08172     12.92341      2.15361         0.066375      0.097707      0.227319
      6.04873      0.00000      5.24995        -0.103934      0.000000      0.019328
      4.52501      0.00000      6.03782        -0.083599      0.000000      0.084936
 -----------------------------------------------------------------------------------
    total drift:                               -0.015740      0.000000      0.030083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.1598804202 eV

  energy  without entropy=     -661.0691432074  energy(sigma->0) =     -661.11451181
 
 d Force = 0.1109304E+00[ 0.557E-01, 0.166E+00]  d Energy = 0.1132854E+00-0.235E-02
 d Force = 0.2068101E+03[ 0.207E+03, 0.206E+03]  d Ewald  = 0.2068097E+03 0.379E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.113285  1 .order   -0.110930   -0.166165   -0.055695
  (g-gl).g = 0.410E+00      g.g   = 0.415E+00  gl.gl    = 0.536E+00
 g(Force)  = 0.415E+00   g(Stress)= 0.000E+00 ortho     = 0.534E-03
 gamma     =   0.76391
 trial     =   0.39997
 opt step  =   0.60162  (harmonic =   0.60162) maximal distance =0.03902217
 next E    =  -661.171565   (d E  =  -0.12497)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7789172E-02  (-0.1458137E+01)
 number of electron     559.9999883 magnetization 
 augmentation part       34.5629479 magnetization 

  free energy =  -0.651812471121E+03  energy without entropy=  -0.651723309354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1840007E+00  (-0.1515691E+00)
 number of electron     559.9999894 magnetization 
 augmentation part       34.2659514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1012
  0.1012

  free energy =  -0.651996471824E+03  energy without entropy=  -0.651949840654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1385846E+00  (-0.2458723E+00)
 number of electron     559.9999880 magnetization 
 augmentation part       34.6040345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4823
  0.9005  0.0641

  free energy =  -0.651857887239E+03  energy without entropy=  -0.651777168905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9647756E-01  (-0.9899050E-01)
 number of electron     559.9999885 magnetization 
 augmentation part       34.8273501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3895
  1.0101  0.0668  0.0917

  free energy =  -0.651954364802E+03  energy without entropy=  -0.651917572814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1145076E+00  (-0.3342652E-01)
 number of electron     559.9999883 magnetization 
 augmentation part       34.5498974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5422
  1.1776  0.8338  0.0661  0.0914

  free energy =  -0.651839857170E+03  energy without entropy=  -0.651749928658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1335288E-02  (-0.1524222E-02)
 number of electron     559.9999884 magnetization 
 augmentation part       34.5549519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6979
  1.8186  0.9725  0.5415  0.0661  0.0909

  free energy =  -0.651841192458E+03  energy without entropy=  -0.651752327265E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6848279E-03  (-0.1302112E-02)
 number of electron     559.9999884 magnetization 
 augmentation part       34.5265322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6573
  1.9335  0.9579  0.5508  0.0661  0.0908  0.3445

  free energy =  -0.651841877286E+03  energy without entropy=  -0.651751121960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.7239701E-03  (-0.1033514E-02)
 number of electron     559.9999884 magnetization 
 augmentation part       34.5301565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6958
  2.1091  0.9188  0.9188  0.5580  0.0661  0.0908  0.2091

  free energy =  -0.651841153316E+03  energy without entropy=  -0.651751157051E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.1262428E-03  (-0.7408823E-04)
 number of electron     559.9999884 magnetization 
 augmentation part       34.5301565 magnetization 

  free energy =  -0.651841027073E+03  energy without entropy=  -0.651751259929E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3468       2 -39.1691       3 -38.6564       4 -38.6564       5 -39.1826
       6 -37.3369       7 -37.4066       8 -37.4066       9 -42.1939      10 -42.1939
      11 -45.4098      12 -45.4098      13 -45.1663      14 -45.2634      15 -45.4745
      16 -45.4745      17-100.6103      18-100.6103      19-100.5203      20-100.5203
      21 -96.4173      22 -96.4173      23 -96.3744      24 -96.3744      25 -97.8189
      26 -97.8715      27 -97.5421      28 -97.5421      29 -97.0731      30 -95.5560
      31 -96.0240      32 -96.0240      33 -80.2956      34 -80.2956      35 -80.4234
      36 -80.4234      37 -80.3974      38 -80.3974      39 -80.4721      40 -80.4721
      41 -80.3697      42 -80.3697      43 -80.3537      44 -80.3537      45 -79.6363
      46 -79.6363      47 -79.5864      48 -79.5864      49 -80.3507      50 -78.6622
      51 -78.6622      52 -80.4937      53 -80.4937      54 -81.2244      55 -81.2244
      56 -79.2032      57 -79.2032      58 -77.4887      59 -76.2402      60 -76.2402
      61 -76.3052      62 -76.3052      63 -76.3393      64 -76.3393      65 -76.3365
      66 -76.3365      67 -76.2015      68 -76.2015      69 -76.5403      70 -76.5403
      71 -76.4293      72 -76.4293      73 -76.1886      74 -76.1886      75 -81.7429
      76 -79.5904      77 -81.8562      78 -78.3490      79 -78.3490      80 -81.9281
      81 -81.9281      82 -81.7905      83 -81.7905      84 -77.5415      85 -77.5415
      86 -79.7522      87 -42.6599      88 -44.3749      89 -41.2412      90 -41.2412
      91 -42.7194      92 -42.7194      93 -42.7386      94 -42.7386      95 -44.1284
      96 -44.1284      97 -44.5187      98 -44.5187      99 -44.5035     100 -44.5035
     101 -42.5769     102 -42.5769     103 -43.3044     104 -43.3044     105 -41.6266
     106 -41.3828     107 -45.4712     108 -45.2567     109 -41.5524     110 -45.5429
     111 -44.2274     112 -45.4412     113 -42.1534     114 -42.1534     115 -41.2432
     116 -41.2432     117 -45.4992     118 -45.4992     119 -44.8624     120 -44.8624
     121 -45.4075     122 -45.4075     123 -44.7114     124 -44.7114     125 -41.4295
     126 -41.4295     127 -39.7246     128 -39.7246     129 -41.6597     130 -43.2360
 
 
 
 E-fermi :  -2.3409     XC(G=0):  -4.1479     alpha+bet : -3.1975

 Fermi energy:        -2.3408666836

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9135      2.00000
      2     -31.9067      2.00000
      3     -31.4025      2.00000
      4     -31.4024      2.00000
      5     -30.1551      2.00000
      6     -30.1547      2.00000
      7     -30.0969      2.00000
      8     -30.0894      2.00000
      9     -29.0828      2.00000
     10     -29.0760      2.00000
     11     -28.9681      2.00000
     12     -28.9616      2.00000
     13     -26.4729      2.00000
     14     -26.4231      2.00000
     15     -26.4193      2.00000
     16     -26.3426      2.00000
     17     -26.3040      2.00000
     18     -26.3007      2.00000
     19     -25.8873      2.00000
     20     -25.8811      2.00000
     21     -25.1982      2.00000
     22     -25.1901      2.00000
     23     -25.0427      2.00000
     24     -25.0423      2.00000
     25     -24.9439      2.00000
     26     -24.9420      2.00000
     27     -24.9375      2.00000
     28     -24.9281      2.00000
     29     -24.9172      2.00000
     30     -24.8809      2.00000
     31     -24.8790      2.00000
     32     -24.8283      2.00000
     33     -24.8265      2.00000
     34     -24.7749      2.00000
     35     -24.7479      2.00000
     36     -24.7105      2.00000
     37     -24.6925      2.00000
     38     -24.6921      2.00000
     39     -24.6821      2.00000
     40     -24.5213      2.00000
     41     -23.9358      2.00000
     42     -23.9327      2.00000
     43     -23.6242      2.00000
     44     -23.2743      2.00000
     45     -23.2733      2.00000
     46     -22.9359      2.00000
     47     -22.9333      2.00000
     48     -22.2175      2.00000
     49     -22.1628      2.00000
     50     -22.1593      2.00000
     51     -20.9813      2.00000
     52     -20.9529      2.00000
     53     -20.9275      2.00000
     54     -20.9273      2.00000
     55     -20.7899      2.00000
     56     -20.7875      2.00000
     57     -20.7294      2.00000
     58     -20.7140      2.00000
     59     -20.6054      2.00000
     60     -20.5995      2.00000
     61     -20.5496      2.00000
     62     -20.5483      2.00000
     63     -17.4922      2.00000
     64     -17.3218      2.00000
     65     -17.2213      2.00000
     66     -17.1150      2.00000
     67     -16.8437      2.00000
     68     -15.9308      2.00000
     69     -15.8619      2.00000
     70     -15.6598      2.00000
     71     -15.4700      2.00000
     72     -15.4653      2.00000
     73     -15.3863      2.00000
     74     -15.2851      2.00000
     75     -15.2703      2.00000
     76     -15.1462      2.00000
     77     -15.0306      2.00000
     78     -15.0207      2.00000
     79     -14.9910      2.00000
     80     -14.9521      2.00000
     81     -14.9323      2.00000
     82     -14.9172      2.00000
     83     -14.8861      2.00000
     84     -14.8603      2.00000
     85     -14.8388      2.00000
     86     -14.7340      2.00000
     87     -14.2289      2.00000
     88     -14.1885      2.00000
     89     -14.0389      2.00000
     90     -14.0181      2.00000
     91     -13.9774      2.00000
     92     -13.9446      2.00000
     93     -13.7114      2.00000
     94     -13.7114      2.00000
     95     -13.7072      2.00000
     96     -13.6966      2.00000
     97     -13.6714      2.00000
     98     -13.6601      2.00000
     99     -13.6515      2.00000
    100     -13.6371      2.00000
    101     -13.5971      2.00000
    102     -13.5924      2.00000
    103     -13.5913      2.00000
    104     -13.5834      2.00000
    105     -13.4448      2.00000
    106     -13.3972      2.00000
    107     -12.9606      2.00000
    108     -12.9123      2.00000
    109     -12.8780      2.00000
    110     -12.8196      2.00000
    111     -12.7303      2.00000
    112     -12.7028      2.00000
    113     -12.6435      2.00000
    114     -12.5263      2.00000
    115     -12.4881      2.00000
    116     -12.3602      2.00000
    117     -12.2628      2.00000
    118     -12.2249      2.00000
    119     -11.9662      2.00000
    120     -11.8487      2.00000
    121     -11.7947      2.00000
    122     -11.6683      2.00000
    123     -11.6410      2.00000
    124     -11.5986      2.00000
    125     -11.5578      2.00000
    126     -11.4098      2.00000
    127     -11.3792      2.00000
    128     -11.3578      2.00000
    129     -11.3024      2.00000
    130     -11.2760      2.00000
    131     -11.2290      2.00000
    132     -11.0488      2.00000
    133     -10.9735      2.00000
    134     -10.9520      2.00000
    135     -10.9409      2.00000
    136     -10.9346      2.00000
    137     -10.8663      2.00000
    138     -10.8181      2.00000
    139     -10.6258      2.00000
    140     -10.6205      2.00000
    141     -10.4044      2.00000
    142     -10.3519      2.00000
    143     -10.3378      2.00000
    144     -10.3358      2.00000
    145     -10.2976      2.00000
    146     -10.2110      2.00000
    147      -9.6283      2.00000
    148      -9.6282      2.00000
    149      -9.6054      2.00000
    150      -9.5640      2.00000
    151      -9.4407      2.00000
    152      -9.3662      2.00000
    153      -9.3481      2.00000
    154      -9.2625      2.00000
    155      -9.2487      2.00000
    156      -9.1166      2.00000
    157      -9.1059      2.00000
    158      -9.0919      2.00000
    159      -8.9601      2.00000
    160      -8.9282      2.00000
    161      -8.8016      2.00000
    162      -8.7580      2.00000
    163      -8.7310      2.00000
    164      -8.7192      2.00000
    165      -8.6982      2.00000
    166      -8.6867      2.00000
    167      -8.5809      2.00000
    168      -8.5443      2.00000
    169      -8.5361      2.00000
    170      -8.5164      2.00000
    171      -8.4944      2.00000
    172      -8.4737      2.00000
    173      -8.4470      2.00000
    174      -8.3909      2.00000
    175      -8.3689      2.00000
    176      -8.2971      2.00000
    177      -8.2937      2.00000
    178      -8.2703      2.00000
    179      -8.2191      2.00000
    180      -8.1623      2.00000
    181      -8.1454      2.00000
    182      -8.0771      2.00000
    183      -8.0342      2.00000
    184      -7.9678      2.00000
    185      -7.8742      2.00000
    186      -7.8646      2.00000
    187      -7.8221      2.00000
    188      -7.7702      2.00000
    189      -7.7279      2.00000
    190      -7.7112      2.00000
    191      -7.6891      2.00000
    192      -7.6249      2.00000
    193      -7.5429      2.00000
    194      -7.4522      2.00000
    195      -7.4239      2.00000
    196      -7.3981      2.00000
    197      -7.3606      2.00000
    198      -7.3395      2.00000
    199      -7.2205      2.00000
    200      -7.1967      2.00000
    201      -7.1595      2.00000
    202      -7.1461      2.00000
    203      -7.0354      2.00000
    204      -6.7832      2.00000
    205      -6.7097      2.00000
    206      -6.5884      2.00000
    207      -6.5721      2.00000
    208      -6.5703      2.00000
    209      -6.5432      2.00000
    210      -6.5221      2.00000
    211      -6.5048      2.00000
    212      -6.4853      2.00000
    213      -6.3720      2.00000
    214      -6.3680      2.00000
    215      -6.3511      2.00000
    216      -6.2738      2.00000
    217      -6.2367      2.00000
    218      -5.8609      2.00000
    219      -5.7660      2.00000
    220      -5.6715      2.00000
    221      -5.6363      2.00000
    222      -5.6191      2.00000
    223      -5.6166      2.00000
    224      -5.5871      2.00000
    225      -5.5515      2.00000
    226      -5.4957      2.00000
    227      -5.4943      2.00000
    228      -5.4823      2.00000
    229      -5.3989      2.00000
    230      -5.3265      2.00000
    231      -5.2823      2.00000
    232      -5.2075      2.00000
    233      -5.1868      2.00000
    234      -5.0807      2.00000
    235      -5.0071      2.00000
    236      -5.0014      2.00000
    237      -4.9375      2.00000
    238      -4.8760      2.00000
    239      -4.8154      2.00000
    240      -4.8120      2.00000
    241      -4.8026      2.00000
    242      -4.7760      2.00000
    243      -4.7545      2.00000
    244      -4.6049      2.00000
    245      -4.5959      2.00000
    246      -4.5686      2.00000
    247      -4.5252      2.00000
    248      -4.4879      2.00000
    249      -4.4621      2.00000
    250      -4.4323      2.00000
    251      -4.4118      2.00000
    252      -4.3472      2.00000
    253      -4.3468      2.00000
    254      -4.2892      2.00000
    255      -4.2548      2.00000
    256      -4.2450      2.00000
    257      -4.2149      2.00000
    258      -4.2098      2.00000
    259      -4.1709      2.00000
    260      -4.0493      2.00000
    261      -3.8763      2.00000
    262      -3.8327      2.00000
    263      -3.7028      2.00000
    264      -3.6739      2.00000
    265      -3.5396      2.00000
    266      -3.4817      2.00000
    267      -3.2645      2.00000
    268      -3.1649      2.00000
    269      -2.7703      2.00000
    270      -2.7514      2.00000
    271      -2.6801      2.00000
    272      -2.6635      2.00000
    273      -2.6198      2.00000
    274      -2.6050      2.00000
    275      -2.6019      2.00000
    276      -2.5240      2.00000
    277      -2.4844      1.99995
    278      -2.4835      1.99995
    279      -2.4057      1.93319
    280      -2.3425      1.03703
    281      -2.3391      0.96002
    282      -2.2769      0.07044
    283      -1.4123      0.00000
    284      -0.7565      0.00000
    285      -0.7406      0.00000
    286      -0.6810      0.00000
    287      -0.4337      0.00000
    288      -0.3441      0.00000
    289       0.0493      0.00000
    290       0.1618      0.00000
    291       0.2540      0.00000
    292       0.5615      0.00000
    293       0.6287      0.00000
    294       0.9348      0.00000
    295       1.0169      0.00000
    296       1.1060      0.00000
    297       1.1642      0.00000
    298       1.2497      0.00000
    299       1.3458      0.00000
    300       1.5884      0.00000
    301       1.6199      0.00000
    302       1.7013      0.00000
    303       1.7154      0.00000
    304       1.8199      0.00000
    305       1.8500      0.00000
    306       1.9186      0.00000
    307       1.9781      0.00000
    308       2.0262      0.00000
    309       2.0687      0.00000
    310       2.0821      0.00000
    311       2.2327      0.00000
    312       2.2332      0.00000
    313       2.3155      0.00000
    314       2.4242      0.00000
    315       2.4736      0.00000
    316       2.4979      0.00000
    317       2.6097      0.00000
    318       2.6375      0.00000
    319       2.6892      0.00000
    320       2.7086      0.00000
    321       2.7379      0.00000
    322       2.7612      0.00000
    323       2.8116      0.00000
    324       2.8473      0.00000
    325       2.9028      0.00000
    326       2.9325      0.00000
    327       2.9634      0.00000
    328       2.9995      0.00000
    329       3.0288      0.00000
    330       3.0749      0.00000
    331       3.1390      0.00000
    332       3.1488      0.00000
    333       3.1536      0.00000
    334       3.1965      0.00000
    335       3.2686      0.00000
    336       3.3174      0.00000
    337       3.3360      0.00000
    338       3.3399      0.00000
    339       3.3508      0.00000
    340       3.4794      0.00000
    341       3.5015      0.00000
    342       3.5578      0.00000
    343       3.5906      0.00000
    344       3.5909      0.00000
    345       3.6343      0.00000
    346       3.6480      0.00000
    347       3.7213      0.00000
    348       3.8014      0.00000
    349       3.9014      0.00000
    350       3.9251      0.00000
    351       3.9617      0.00000
    352       4.0302      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9135      2.00000
      2     -31.9067      2.00000
      3     -31.4025      2.00000
      4     -31.4024      2.00000
      5     -30.1551      2.00000
      6     -30.1547      2.00000
      7     -30.0969      2.00000
      8     -30.0894      2.00000
      9     -29.0825      2.00000
     10     -29.0757      2.00000
     11     -28.9684      2.00000
     12     -28.9619      2.00000
     13     -26.4729      2.00000
     14     -26.4231      2.00000
     15     -26.4193      2.00000
     16     -26.3427      2.00000
     17     -26.3042      2.00000
     18     -26.3009      2.00000
     19     -25.8872      2.00000
     20     -25.8810      2.00000
     21     -25.2006      2.00000
     22     -25.1922      2.00000
     23     -25.0427      2.00000
     24     -25.0423      2.00000
     25     -24.9439      2.00000
     26     -24.9420      2.00000
     27     -24.9259      2.00000
     28     -24.9205      2.00000
     29     -24.9181      2.00000
     30     -24.8724      2.00000
     31     -24.8700      2.00000
     32     -24.8414      2.00000
     33     -24.8356      2.00000
     34     -24.7833      2.00000
     35     -24.7521      2.00000
     36     -24.7086      2.00000
     37     -24.6923      2.00000
     38     -24.6920      2.00000
     39     -24.6812      2.00000
     40     -24.5211      2.00000
     41     -23.9357      2.00000
     42     -23.9326      2.00000
     43     -23.6242      2.00000
     44     -23.2743      2.00000
     45     -23.2733      2.00000
     46     -22.9360      2.00000
     47     -22.9334      2.00000
     48     -22.2175      2.00000
     49     -22.1624      2.00000
     50     -22.1589      2.00000
     51     -20.9813      2.00000
     52     -20.9530      2.00000
     53     -20.9271      2.00000
     54     -20.9270      2.00000
     55     -20.7912      2.00000
     56     -20.7889      2.00000
     57     -20.7292      2.00000
     58     -20.7138      2.00000
     59     -20.6054      2.00000
     60     -20.5995      2.00000
     61     -20.5491      2.00000
     62     -20.5477      2.00000
     63     -17.4949      2.00000
     64     -17.3186      2.00000
     65     -17.2182      2.00000
     66     -17.1150      2.00000
     67     -16.8484      2.00000
     68     -15.9307      2.00000
     69     -15.8616      2.00000
     70     -15.6591      2.00000
     71     -15.4700      2.00000
     72     -15.4661      2.00000
     73     -15.3839      2.00000
     74     -15.2837      2.00000
     75     -15.2691      2.00000
     76     -15.1254      2.00000
     77     -15.0463      2.00000
     78     -15.0140      2.00000
     79     -14.9903      2.00000
     80     -14.9548      2.00000
     81     -14.9295      2.00000
     82     -14.9107      2.00000
     83     -14.8941      2.00000
     84     -14.8597      2.00000
     85     -14.8205      2.00000
     86     -14.7716      2.00000
     87     -14.2214      2.00000
     88     -14.2000      2.00000
     89     -14.0393      2.00000
     90     -14.0193      2.00000
     91     -13.9813      2.00000
     92     -13.9557      2.00000
     93     -13.7132      2.00000
     94     -13.7118      2.00000
     95     -13.7059      2.00000
     96     -13.6978      2.00000
     97     -13.6728      2.00000
     98     -13.6626      2.00000
     99     -13.6534      2.00000
    100     -13.6371      2.00000
    101     -13.5936      2.00000
    102     -13.5918      2.00000
    103     -13.5915      2.00000
    104     -13.5815      2.00000
    105     -13.4316      2.00000
    106     -13.3983      2.00000
    107     -12.9543      2.00000
    108     -12.8717      2.00000
    109     -12.8537      2.00000
    110     -12.8433      2.00000
    111     -12.6989      2.00000
    112     -12.6950      2.00000
    113     -12.6485      2.00000
    114     -12.5480      2.00000
    115     -12.5066      2.00000
    116     -12.3483      2.00000
    117     -12.3154      2.00000
    118     -12.2202      2.00000
    119     -11.9635      2.00000
    120     -11.8579      2.00000
    121     -11.8011      2.00000
    122     -11.6682      2.00000
    123     -11.6384      2.00000
    124     -11.5941      2.00000
    125     -11.5567      2.00000
    126     -11.4086      2.00000
    127     -11.3813      2.00000
    128     -11.3576      2.00000
    129     -11.3031      2.00000
    130     -11.2726      2.00000
    131     -11.2259      2.00000
    132     -11.0544      2.00000
    133     -10.9780      2.00000
    134     -10.9459      2.00000
    135     -10.9410      2.00000
    136     -10.9232      2.00000
    137     -10.8629      2.00000
    138     -10.7932      2.00000
    139     -10.6220      2.00000
    140     -10.6078      2.00000
    141     -10.4038      2.00000
    142     -10.3777      2.00000
    143     -10.3521      2.00000
    144     -10.3394      2.00000
    145     -10.3231      2.00000
    146     -10.2109      2.00000
    147      -9.6186      2.00000
    148      -9.5850      2.00000
    149      -9.5332      2.00000
    150      -9.5042      2.00000
    151      -9.4810      2.00000
    152      -9.4308      2.00000
    153      -9.4283      2.00000
    154      -9.3444      2.00000
    155      -9.1995      2.00000
    156      -9.1575      2.00000
    157      -9.0971      2.00000
    158      -9.0364      2.00000
    159      -8.9098      2.00000
    160      -8.8547      2.00000
    161      -8.8004      2.00000
    162      -8.7865      2.00000
    163      -8.7374      2.00000
    164      -8.7268      2.00000
    165      -8.6811      2.00000
    166      -8.6642      2.00000
    167      -8.6483      2.00000
    168      -8.6002      2.00000
    169      -8.5903      2.00000
    170      -8.5731      2.00000
    171      -8.4843      2.00000
    172      -8.4024      2.00000
    173      -8.3956      2.00000
    174      -8.3836      2.00000
    175      -8.3822      2.00000
    176      -8.3284      2.00000
    177      -8.3170      2.00000
    178      -8.2587      2.00000
    179      -8.2059      2.00000
    180      -8.1719      2.00000
    181      -8.1436      2.00000
    182      -8.0264      2.00000
    183      -8.0064      2.00000
    184      -7.9759      2.00000
    185      -7.8756      2.00000
    186      -7.8585      2.00000
    187      -7.8311      2.00000
    188      -7.7765      2.00000
    189      -7.7291      2.00000
    190      -7.7218      2.00000
    191      -7.6371      2.00000
    192      -7.6285      2.00000
    193      -7.5086      2.00000
    194      -7.4885      2.00000
    195      -7.4393      2.00000
    196      -7.4184      2.00000
    197      -7.3479      2.00000
    198      -7.3036      2.00000
    199      -7.2223      2.00000
    200      -7.1691      2.00000
    201      -7.1664      2.00000
    202      -7.1525      2.00000
    203      -7.0908      2.00000
    204      -6.7804      2.00000
    205      -6.7227      2.00000
    206      -6.6110      2.00000
    207      -6.5788      2.00000
    208      -6.5727      2.00000
    209      -6.5612      2.00000
    210      -6.5448      2.00000
    211      -6.4979      2.00000
    212      -6.4833      2.00000
    213      -6.3712      2.00000
    214      -6.3381      2.00000
    215      -6.3222      2.00000
    216      -6.2382      2.00000
    217      -6.2148      2.00000
    218      -5.8807      2.00000
    219      -5.7971      2.00000
    220      -5.6815      2.00000
    221      -5.6501      2.00000
    222      -5.6372      2.00000
    223      -5.6051      2.00000
    224      -5.5675      2.00000
    225      -5.5391      2.00000
    226      -5.4908      2.00000
    227      -5.4784      2.00000
    228      -5.4719      2.00000
    229      -5.3854      2.00000
    230      -5.3074      2.00000
    231      -5.2686      2.00000
    232      -5.2549      2.00000
    233      -5.2095      2.00000
    234      -5.0992      2.00000
    235      -4.9818      2.00000
    236      -4.9701      2.00000
    237      -4.9167      2.00000
    238      -4.8430      2.00000
    239      -4.8333      2.00000
    240      -4.8186      2.00000
    241      -4.8010      2.00000
    242      -4.7668      2.00000
    243      -4.7284      2.00000
    244      -4.6238      2.00000
    245      -4.6019      2.00000
    246      -4.5729      2.00000
    247      -4.5359      2.00000
    248      -4.5047      2.00000
    249      -4.4905      2.00000
    250      -4.4680      2.00000
    251      -4.3779      2.00000
    252      -4.3546      2.00000
    253      -4.3470      2.00000
    254      -4.3144      2.00000
    255      -4.2713      2.00000
    256      -4.2491      2.00000
    257      -4.2376      2.00000
    258      -4.1924      2.00000
    259      -4.1741      2.00000
    260      -4.0566      2.00000
    261      -3.8896      2.00000
    262      -3.8297      2.00000
    263      -3.7124      2.00000
    264      -3.6794      2.00000
    265      -3.5340      2.00000
    266      -3.4819      2.00000
    267      -3.2613      2.00000
    268      -3.1896      2.00000
    269      -2.7708      2.00000
    270      -2.7517      2.00000
    271      -2.6830      2.00000
    272      -2.6640      2.00000
    273      -2.5959      2.00000
    274      -2.5915      2.00000
    275      -2.4866      1.99996
    276      -2.4641      1.99951
    277      -2.4403      1.99508
    278      -2.4076      1.94084
    279      -2.3597      1.40555
    280      -2.3431      1.04936
    281      -2.3358      0.88649
    282      -2.3283      0.72264
    283      -1.5062      0.00000
    284      -1.4228      0.00000
    285      -1.0703      0.00000
    286      -0.9806      0.00000
    287       0.1474      0.00000
    288       0.1800      0.00000
    289       0.4299      0.00000
    290       0.4389      0.00000
    291       0.4878      0.00000
    292       0.5005      0.00000
    293       0.6194      0.00000
    294       0.7059      0.00000
    295       1.0316      0.00000
    296       1.0831      0.00000
    297       1.1706      0.00000
    298       1.2528      0.00000
    299       1.2791      0.00000
    300       1.4117      0.00000
    301       1.5497      0.00000
    302       1.6797      0.00000
    303       1.7181      0.00000
    304       1.7834      0.00000
    305       1.8373      0.00000
    306       2.0163      0.00000
    307       2.0201      0.00000
    308       2.1156      0.00000
    309       2.1464      0.00000
    310       2.2223      0.00000
    311       2.2419      0.00000
    312       2.3080      0.00000
    313       2.3091      0.00000
    314       2.3764      0.00000
    315       2.4564      0.00000
    316       2.4708      0.00000
    317       2.5420      0.00000
    318       2.6206      0.00000
    319       2.6298      0.00000
    320       2.6904      0.00000
    321       2.6950      0.00000
    322       2.7407      0.00000
    323       2.7553      0.00000
    324       2.7705      0.00000
    325       2.8382      0.00000
    326       2.8768      0.00000
    327       2.8984      0.00000
    328       2.9902      0.00000
    329       3.0890      0.00000
    330       3.1053      0.00000
    331       3.1268      0.00000
    332       3.1989      0.00000
    333       3.2274      0.00000
    334       3.2509      0.00000
    335       3.2518      0.00000
    336       3.3037      0.00000
    337       3.3464      0.00000
    338       3.3949      0.00000
    339       3.4079      0.00000
    340       3.4721      0.00000
    341       3.4880      0.00000
    342       3.5119      0.00000
    343       3.5638      0.00000
    344       3.5697      0.00000
    345       3.6078      0.00000
    346       3.6547      0.00000
    347       3.6742      0.00000
    348       3.7436      0.00000
    349       3.8246      0.00000
    350       3.9079      0.00000
    351       3.9099      0.00000
    352       3.9497      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.672  -0.283   0.000  -0.007  -0.000   0.000  -0.006  -0.000
 -0.283  -1.873   0.000  -0.010   0.001   0.000  -0.010   0.001
  0.000   0.000 -17.275  -0.000   0.000 -17.010  -0.000   0.000
 -0.007  -0.010  -0.000 -17.285  -0.005  -0.000 -17.020  -0.005
 -0.000   0.001   0.000  -0.005 -17.285   0.000  -0.005 -17.020
  0.000   0.000 -17.010  -0.000   0.000 -16.742  -0.000   0.000
 -0.006  -0.010  -0.000 -17.020  -0.005  -0.000 -16.751  -0.005
 -0.000   0.001   0.000  -0.005 -17.020   0.000  -0.005 -16.751
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.008   0.000   0.000  -0.008   0.000   0.000
 -0.002  -0.000  -0.000  -0.011  -0.000  -0.000  -0.010  -0.000
 -0.004  -0.001   0.000   0.000  -0.009   0.000   0.000  -0.008
 -0.004  -0.001  -0.000  -0.000   0.000  -0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.162   0.018   0.000   0.164  -0.019   0.000   0.000   0.001   0.003   0.003
 -0.003   0.280   0.000   0.396  -0.065   0.000  -0.300   0.053   0.000   0.000  -0.000  -0.020  -0.015
  0.000   0.000   4.268   0.000   0.000  -2.205   0.000   0.000  -0.045   0.093   0.000   0.000   0.000
 -0.162   0.396   0.000   3.477  -0.670   0.000  -1.538   0.601   0.000   0.000   0.106  -0.059  -0.034
  0.018  -0.065   0.000  -0.670   3.136   0.000   0.601  -1.203   0.000   0.000  -0.026   0.020   0.039
  0.000   0.000  -2.205   0.000   0.000   2.157   0.000   0.000   0.039  -0.070   0.000   0.000   0.000
  0.164  -0.300   0.000  -1.538   0.601   0.000   1.607  -0.535   0.000   0.000  -0.076   0.051   0.031
 -0.019   0.053   0.000   0.601  -1.203   0.000  -0.535   1.281   0.000   0.000   0.024  -0.004  -0.036
  0.000   0.000  -0.045   0.000   0.000   0.039   0.000   0.000   0.010  -0.003   0.000   0.000   0.000
  0.000   0.000   0.093   0.000   0.000  -0.070   0.000   0.000  -0.003   0.014   0.000   0.000   0.000
  0.001  -0.000   0.000   0.106  -0.026   0.000  -0.076   0.024   0.000   0.000   0.007  -0.003  -0.000
  0.003  -0.020   0.000  -0.059   0.020   0.000   0.051  -0.004   0.000   0.000  -0.003   0.005  -0.000
  0.003  -0.015   0.000  -0.034   0.039   0.000   0.031  -0.036   0.000   0.000  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193476
  Edisp (eV):   -9.33469

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  109535.97248109212.68683************     0.00000     0.00000   312.25976
  Hartree118595.80757118578.00095************     0.00000    -0.00000   262.19776
  E(xc)   -2503.51902 -2505.41679 -2502.29970     0.00000     0.00000     1.06333
  Local  ************************221047.03033     0.00000    -0.00000  -562.77127
  n-local  -661.98571  -666.93305  -678.66132     0.00000     0.00000    -4.01709
  augment   149.08430   159.25596   160.08744    -0.00000     0.00000    -0.71123
  Kinetic 10151.35374 10292.88085 10264.71174    -0.00000    -0.00000    -9.25000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.03720   -10.44520    -7.94940    -0.00000     0.00000    -0.05196
  -------------------------------------------------------------------------------------
  Total      16.04725    14.30707     4.96622     0.00000     0.00000    -1.28072
  in kB       6.97803     6.22132     2.15952     0.00000     0.00000    -0.55691
  external pressure =        5.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+03 0.189E-11 0.677E+03   -.124E+03 0.258E-13 -.682E+03   -.471E+00 0.000E+00 0.407E+01   0.120E-01 0.199E-11 0.619E-02
   -.769E+02 -.283E-13 0.864E+02   0.778E+02 -.378E-13 -.896E+02   -.833E+00 0.000E+00 0.288E+01   -.480E-03 0.132E-11 0.123E+00
   0.606E+02 -.534E+02 0.397E+02   -.611E+02 0.534E+02 -.442E+02   0.404E+00 0.722E-01 0.423E+01   0.460E-02 -.304E-01 0.166E+00
   0.606E+02 0.534E+02 0.397E+02   -.611E+02 -.534E+02 -.442E+02   0.404E+00 -.722E-01 0.423E+01   0.460E-02 0.304E-01 0.166E+00
   -.764E+02 0.821E-12 0.822E+02   0.767E+02 -.133E-14 -.856E+02   -.225E+00 0.000E+00 0.310E+01   0.101E-02 -.129E-11 0.133E+00
   0.921E+02 0.567E-12 0.664E+03   -.920E+02 0.888E-14 -.669E+03   -.561E-02 0.000E+00 0.428E+01   -.579E-01 -.553E-12 0.199E+00
   -.553E+02 -.810E+02 0.699E+03   0.556E+02 0.805E+02 -.703E+03   -.179E+00 0.462E+00 0.418E+01   -.672E-01 0.101E+00 0.119E+00
   -.553E+02 0.810E+02 0.699E+03   0.556E+02 -.805E+02 -.703E+03   -.179E+00 -.462E+00 0.418E+01   -.672E-01 -.101E+00 0.119E+00
   0.179E+01 -.340E+01 0.821E+02   -.148E+01 0.285E+01 -.845E+02   -.362E+00 0.720E+00 0.245E+01   0.203E-02 -.104E-01 0.191E-01
   0.179E+01 0.340E+01 0.821E+02   -.148E+01 -.285E+01 -.845E+02   -.362E+00 -.720E+00 0.245E+01   0.203E-02 0.104E-01 0.191E-01
   -.354E+01 0.194E+01 -.265E+03   0.350E+01 -.181E+01 0.264E+03   0.111E+00 -.218E-01 0.206E+01   0.117E-02 -.121E-01 0.264E-01
   -.354E+01 -.194E+01 -.265E+03   0.350E+01 0.181E+01 0.264E+03   0.111E+00 0.218E-01 0.206E+01   0.117E-02 0.121E-01 0.264E-01
   0.114E+02 -.258E-12 -.298E+03   -.124E+02 -.602E-14 0.295E+03   0.962E+00 0.000E+00 0.262E+01   -.982E-02 -.207E-12 0.289E-01
   0.229E+02 -.742E-12 -.296E+03   -.229E+02 -.108E-13 0.294E+03   -.172E+00 0.000E+00 0.211E+01   -.131E-01 -.156E-13 0.288E-01
   0.312E+01 0.116E+00 -.267E+03   -.354E+01 0.158E+00 0.265E+03   0.400E+00 -.500E+00 0.242E+01   -.300E-03 0.107E-02 0.246E-01
   0.312E+01 -.116E+00 -.267E+03   -.354E+01 -.158E+00 0.265E+03   0.400E+00 0.500E+00 0.242E+01   -.300E-03 -.107E-02 0.246E-01
   -.848E+01 0.113E+02 -.440E+03   0.828E+01 -.114E+02 0.433E+03   0.507E+00 -.904E-01 0.579E+01   -.993E-02 -.159E-02 0.111E+00
   -.848E+01 -.113E+02 -.440E+03   0.828E+01 0.114E+02 0.433E+03   0.507E+00 0.904E-01 0.579E+01   -.993E-02 0.159E-02 0.111E+00
   0.339E+01 -.159E+02 -.436E+03   -.227E+01 0.163E+02 0.429E+03   -.122E+01 -.217E+00 0.705E+01   -.755E-02 -.301E-01 0.101E+00
   0.339E+01 0.159E+02 -.436E+03   -.227E+01 -.163E+02 0.429E+03   -.122E+01 0.217E+00 0.705E+01   -.755E-02 0.301E-01 0.101E+00
   0.208E+01 0.225E+01 0.787E+03   -.292E+01 -.370E+01 -.793E+03   0.983E+00 0.153E+01 0.640E+01   -.285E-01 0.379E-01 -.257E-01
   0.208E+01 -.225E+01 0.787E+03   -.292E+01 0.370E+01 -.793E+03   0.983E+00 -.153E+01 0.640E+01   -.285E-01 -.379E-01 -.257E-01
   -.200E+01 0.130E+02 0.776E+03   0.507E+00 -.132E+02 -.779E+03   0.130E+01 0.259E+00 0.232E+01   -.571E-02 0.848E-02 0.129E+00
   -.200E+01 -.130E+02 0.776E+03   0.507E+00 0.132E+02 -.779E+03   0.130E+01 -.259E+00 0.232E+01   -.571E-02 -.848E-02 0.129E+00
   0.828E+02 -.130E-11 0.103E+02   -.831E+02 -.111E-13 -.111E+02   0.300E+00 0.000E+00 0.906E+00   0.158E-02 0.114E-11 0.939E-01
   -.875E+02 -.256E-11 -.430E+03   0.876E+02 0.147E-13 0.430E+03   -.308E-01 0.000E+00 0.701E+00   0.119E-01 0.113E-11 0.109E+00
   -.319E+02 -.836E+02 -.185E+03   0.323E+02 0.839E+02 0.184E+03   -.442E+00 -.329E+00 0.110E+01   0.283E-02 -.104E-01 0.117E+00
   -.319E+02 0.836E+02 -.185E+03   0.323E+02 -.839E+02 0.184E+03   -.442E+00 0.329E+00 0.110E+01   0.283E-02 0.104E-01 0.117E+00
   -.279E+02 0.161E-11 0.421E+03   0.283E+02 0.293E-13 -.423E+03   -.311E+00 0.000E+00 0.180E+01   0.225E-01 -.499E-12 0.132E+00
   0.567E+02 -.222E-12 0.833E+03   -.569E+02 -.169E-13 -.835E+03   0.271E+00 0.000E+00 0.194E+01   -.289E-01 -.452E-12 0.546E-01
   0.139E+02 -.921E+02 0.587E+03   -.142E+02 0.920E+02 -.589E+03   0.238E+00 0.218E+00 0.170E+01   0.225E-01 0.545E-01 0.824E-01
   0.139E+02 0.921E+02 0.587E+03   -.142E+02 -.920E+02 -.589E+03   0.238E+00 -.218E+00 0.170E+01   0.225E-01 -.545E-01 0.824E-01
   -.630E+02 -.228E+03 -.685E+03   0.689E+02 0.263E+03 0.699E+03   -.596E+01 -.356E+02 -.139E+02   -.465E-02 -.226E-01 0.920E-01
   -.630E+02 0.228E+03 -.685E+03   0.689E+02 -.263E+03 0.699E+03   -.596E+01 0.356E+02 -.139E+02   -.465E-02 0.226E-01 0.920E-01
   -.767E+02 0.230E+03 -.675E+03   0.839E+02 -.265E+03 0.689E+03   -.722E+01 0.350E+02 -.133E+02   -.358E-02 -.787E-02 0.950E-01
   -.767E+02 -.230E+03 -.675E+03   0.839E+02 0.265E+03 0.689E+03   -.722E+01 -.350E+02 -.133E+02   -.358E-02 0.787E-02 0.950E-01
   0.250E+03 -.130E+02 -.546E+03   -.291E+03 0.223E+02 0.547E+03   0.404E+02 -.932E+01 -.167E+01   -.389E-02 0.115E-01 0.100E+00
   0.250E+03 0.130E+02 -.546E+03   -.291E+03 -.223E+02 0.547E+03   0.404E+02 0.932E+01 -.167E+01   -.389E-02 -.115E-01 0.100E+00
   -.104E+03 -.171E+03 -.659E+03   0.124E+03 0.199E+03 0.672E+03   -.201E+02 -.282E+02 -.129E+02   -.238E-01 -.228E-02 0.106E+00
   -.104E+03 0.171E+03 -.659E+03   0.124E+03 -.199E+03 0.672E+03   -.201E+02 0.282E+02 -.129E+02   -.238E-01 0.228E-02 0.106E+00
   -.961E+02 0.164E+03 -.652E+03   0.117E+03 -.193E+03 0.665E+03   -.207E+02 0.289E+02 -.125E+02   -.336E-01 -.164E-01 0.101E+00
   -.961E+02 -.164E+03 -.652E+03   0.117E+03 0.193E+03 0.665E+03   -.207E+02 -.289E+02 -.125E+02   -.336E-01 0.164E-01 0.101E+00
   0.230E+03 0.139E+02 -.567E+03   -.267E+03 -.238E+02 0.571E+03   0.374E+02 0.101E+02 -.436E+01   0.205E-02 -.445E-01 0.108E+00
   0.230E+03 -.139E+02 -.567E+03   -.267E+03 0.238E+02 0.571E+03   0.374E+02 -.101E+02 -.436E+01   0.205E-02 0.445E-01 0.108E+00
   -.437E+02 -.362E+02 0.962E+02   0.508E+02 0.393E+02 -.147E+03   -.695E+01 -.317E+01 0.510E+02   0.440E-02 -.774E-02 0.866E-01
   -.437E+02 0.362E+02 0.962E+02   0.508E+02 -.393E+02 -.147E+03   -.695E+01 0.317E+01 0.510E+02   0.440E-02 0.774E-02 0.866E-01
   -.289E+02 0.159E+00 0.126E+03   0.363E+02 -.461E+00 -.179E+03   -.735E+01 0.435E+00 0.532E+02   -.708E-03 -.255E-01 0.969E-01
   -.289E+02 -.159E+00 0.126E+03   0.363E+02 0.461E+00 -.179E+03   -.735E+01 -.435E+00 0.532E+02   -.708E-03 0.255E-01 0.969E-01
   0.782E+02 0.623E-12 -.663E+03   -.514E+02 0.260E-13 0.672E+03   -.266E+02 0.000E+00 -.948E+01   0.124E-01 0.382E-12 0.168E+00
   -.483E+01 0.690E+02 -.213E+02   0.813E+01 -.326E+02 0.267E+02   -.309E+01 -.362E+02 -.538E+01   0.222E-02 -.240E-01 0.774E-01
   -.483E+01 -.690E+02 -.213E+02   0.813E+01 0.326E+02 0.267E+02   -.309E+01 0.362E+02 -.538E+01   0.222E-02 0.240E-01 0.774E-01
   -.110E+03 -.300E+02 -.801E+03   0.129E+03 0.186E+02 0.829E+03   -.187E+02 0.114E+02 -.278E+02   -.238E-02 -.199E-01 0.798E-01
   -.110E+03 0.300E+02 -.801E+03   0.129E+03 -.186E+02 0.829E+03   -.187E+02 -.114E+02 -.278E+02   -.238E-02 0.199E-01 0.798E-01
   -.716E+02 0.123E+02 -.793E+03   0.731E+02 0.712E+01 0.822E+03   -.137E+01 -.190E+02 -.295E+02   -.533E-02 -.692E-02 0.686E-01
   -.716E+02 -.123E+02 -.793E+03   0.731E+02 -.712E+01 0.822E+03   -.137E+01 0.190E+02 -.295E+02   -.533E-02 0.692E-02 0.686E-01
   0.140E+02 0.287E+02 -.141E+01   -.326E+02 -.680E+01 -.229E+02   0.186E+02 -.220E+02 0.243E+02   0.187E-05 -.302E-01 0.730E-01
   0.140E+02 -.287E+02 -.141E+01   -.326E+02 0.680E+01 -.229E+02   0.186E+02 0.220E+02 0.243E+02   0.187E-05 0.302E-01 0.730E-01
   -.164E+02 -.754E-12 0.654E+03   -.134E+02 -.640E-14 -.690E+03   0.298E+02 0.000E+00 0.358E+02   -.157E-01 0.137E-11 0.357E-01
   0.935E+02 -.222E+03 0.993E+03   -.115E+03 0.259E+03 -.102E+04   0.213E+02 -.379E+02 0.230E+02   -.493E-01 0.117E+00 -.154E-01
   0.935E+02 0.222E+03 0.993E+03   -.115E+03 -.259E+03 -.102E+04   0.213E+02 0.379E+02 0.230E+02   -.493E-01 -.117E+00 -.154E-01
   0.122E+03 0.262E+03 0.913E+03   -.149E+03 -.304E+03 -.925E+03   0.271E+02 0.420E+02 0.111E+02   0.536E-01 0.725E-01 -.696E-02
   0.122E+03 -.262E+03 0.913E+03   -.149E+03 0.304E+03 -.925E+03   0.271E+02 -.420E+02 0.111E+02   0.536E-01 -.725E-01 -.696E-02
   -.243E+03 0.168E+02 0.980E+03   0.288E+03 -.217E+02 -.100E+04   -.455E+02 0.491E+01 0.199E+02   -.852E-01 0.597E-01 -.447E-02
   -.243E+03 -.168E+02 0.980E+03   0.288E+03 0.217E+02 -.100E+04   -.455E+02 -.491E+01 0.199E+02   -.852E-01 -.597E-01 -.447E-02
   0.145E+03 -.195E+03 0.996E+03   -.166E+03 0.234E+03 -.102E+04   0.215E+02 -.391E+02 0.235E+02   0.525E-02 0.171E-01 -.783E-02
   0.145E+03 0.195E+03 0.996E+03   -.166E+03 -.234E+03 -.102E+04   0.215E+02 0.391E+02 0.235E+02   0.525E-02 -.171E-01 -.783E-02
   0.828E+02 0.221E+03 0.101E+04   -.957E+02 -.261E+03 -.104E+04   0.129E+02 0.402E+02 0.263E+02   -.351E-01 -.351E-01 -.223E-01
   0.828E+02 -.221E+03 0.101E+04   -.957E+02 0.261E+03 -.104E+04   0.129E+02 -.402E+02 0.263E+02   -.351E-01 0.351E-01 -.223E-01
   -.243E+03 0.127E+02 0.887E+03   0.285E+03 -.866E+01 -.902E+03   -.418E+02 -.409E+01 0.148E+02   0.118E+00 0.435E-01 0.241E-01
   -.243E+03 -.127E+02 0.887E+03   0.285E+03 0.866E+01 -.902E+03   -.418E+02 0.409E+01 0.148E+02   0.118E+00 -.435E-01 0.241E-01
   -.395E+00 -.767E+02 0.295E+03   0.389E+01 0.888E+02 -.266E+03   -.334E+01 -.118E+02 -.295E+02   -.659E-02 0.320E-01 0.227E-01
   -.395E+00 0.767E+02 0.295E+03   0.389E+01 -.888E+02 -.266E+03   -.334E+01 0.118E+02 -.295E+02   -.659E-02 -.320E-01 0.227E-01
   0.940E+02 0.450E+02 0.283E+03   -.105E+03 -.476E+02 -.244E+03   0.110E+02 0.251E+01 -.383E+02   -.324E-01 0.169E-01 0.183E+00
   0.940E+02 -.450E+02 0.283E+03   -.105E+03 0.476E+02 -.244E+03   0.110E+02 -.251E+01 -.383E+02   -.324E-01 -.169E-01 0.183E+00
   0.112E+02 0.297E-11 -.919E+03   -.436E+02 -.302E-14 0.901E+03   0.326E+02 0.000E+00 0.174E+02   -.709E-01 -.172E-12 0.279E-01
   0.574E+02 -.142E-11 -.718E+03   -.329E+02 -.200E-14 0.707E+03   -.243E+02 0.000E+00 0.108E+02   -.102E-02 -.730E-12 0.150E+00
   -.928E+01 -.779E-12 -.913E+03   -.250E+02 0.106E-13 0.898E+03   0.343E+02 0.000E+00 0.155E+02   -.499E-01 -.731E-12 0.483E-01
   -.223E+02 0.410E+02 0.379E+03   0.545E+01 -.137E+02 -.385E+03   0.169E+02 -.272E+02 0.557E+01   -.139E-01 0.218E-01 0.632E-01
   -.223E+02 -.410E+02 0.379E+03   0.545E+01 0.137E+02 -.385E+03   0.169E+02 0.272E+02 0.557E+01   -.139E-01 -.218E-01 0.632E-01
   0.138E+02 0.307E+02 -.904E+03   0.407E+01 -.603E+02 0.900E+03   -.179E+02 0.297E+02 0.320E+01   0.255E-01 0.396E-01 0.259E-01
   0.138E+02 -.307E+02 -.904E+03   0.407E+01 0.603E+02 0.900E+03   -.179E+02 -.297E+02 0.320E+01   0.255E-01 -.396E-01 0.259E-01
   -.212E+01 -.190E+02 -.907E+03   0.206E+02 0.491E+02 0.910E+03   -.186E+02 -.298E+02 -.283E+01   0.375E-01 -.797E-01 0.285E-01
   -.212E+01 0.190E+02 -.907E+03   0.206E+02 -.491E+02 0.910E+03   -.186E+02 0.298E+02 -.283E+01   0.375E-01 0.797E-01 0.285E-01
   -.531E+02 0.405E+02 0.423E+03   0.586E+02 -.162E+02 -.409E+03   -.567E+01 -.244E+02 -.140E+02   0.533E-01 0.311E-01 0.100E+00
   -.531E+02 -.405E+02 0.423E+03   0.586E+02 0.162E+02 -.409E+03   -.567E+01 0.244E+02 -.140E+02   0.533E-01 -.311E-01 0.100E+00
   0.840E+02 0.396E-12 -.221E+03   -.694E+02 -.162E-13 0.230E+03   -.144E+02 0.000E+00 -.945E+01   0.352E-02 0.216E-12 0.126E+00
   0.246E+02 -.208E-13 -.130E+02   -.252E+02 0.249E-14 0.726E+01   0.437E+00 0.000E+00 0.586E+01   0.123E-02 0.939E-13 0.231E-01
   0.866E+02 0.735E-13 -.146E+03   -.944E+02 0.513E-15 0.150E+03   0.763E+01 0.000E+00 -.337E+01   0.100E-01 0.665E-13 0.209E-01
   0.354E+02 0.340E+02 0.617E+02   -.396E+02 -.361E+02 -.660E+02   0.402E+01 0.196E+01 0.418E+01   0.993E-03 -.524E-02 0.120E-01
   0.354E+02 -.340E+02 0.617E+02   -.396E+02 0.361E+02 -.660E+02   0.402E+01 -.196E+01 0.418E+01   0.993E-03 0.524E-02 0.120E-01
   -.273E+02 0.795E+02 -.493E+02   0.302E+02 -.864E+02 0.532E+02   -.282E+01 0.677E+01 -.373E+01   0.276E-03 -.395E-02 0.132E-01
   -.273E+02 -.795E+02 -.493E+02   0.302E+02 0.864E+02 0.532E+02   -.282E+01 -.677E+01 -.373E+01   0.276E-03 0.395E-02 0.132E-01
   -.419E+02 -.238E+02 -.488E+02   0.447E+02 0.246E+02 0.441E+02   -.289E+01 -.893E+00 0.477E+01   0.114E-02 -.200E-02 0.151E-01
   -.419E+02 0.238E+02 -.488E+02   0.447E+02 -.246E+02 0.441E+02   -.289E+01 0.893E+00 0.477E+01   0.114E-02 0.200E-02 0.151E-01
   0.273E+02 -.415E+02 -.112E+03   -.337E+02 0.456E+02 0.110E+03   0.635E+01 -.410E+01 0.132E+01   -.150E-02 -.106E-02 0.140E-01
   0.273E+02 0.415E+02 -.112E+03   -.337E+02 -.456E+02 0.110E+03   0.635E+01 0.410E+01 0.132E+01   -.150E-02 0.106E-02 0.140E-01
   -.671E+02 0.316E+02 -.627E+02   0.733E+02 -.338E+02 0.581E+02   -.622E+01 0.223E+01 0.461E+01   0.139E-02 -.243E-02 0.136E-01
   -.671E+02 -.316E+02 -.627E+02   0.733E+02 0.338E+02 0.581E+02   -.622E+01 -.223E+01 0.461E+01   0.139E-02 0.243E-02 0.136E-01
   0.254E+02 0.472E+02 -.922E+02   -.315E+02 -.523E+02 0.895E+02   0.572E+01 0.493E+01 0.262E+01   -.208E-02 -.204E-02 0.127E-01
   0.254E+02 -.472E+02 -.922E+02   -.315E+02 0.523E+02 0.895E+02   0.572E+01 -.493E+01 0.262E+01   -.208E-02 0.204E-02 0.127E-01
   -.272E+01 0.792E+02 0.922E+01   0.382E+01 -.869E+02 -.104E+02   -.110E+01 0.767E+01 0.103E+01   0.187E-03 -.431E-02 0.128E-01
   -.272E+01 -.792E+02 0.922E+01   0.382E+01 0.869E+02 -.104E+02   -.110E+01 -.767E+01 0.103E+01   0.187E-03 0.431E-02 0.128E-01
   -.277E+02 -.165E+02 -.827E+02   0.319E+02 0.184E+02 0.895E+02   -.411E+01 -.193E+01 -.701E+01   0.110E-02 -.459E-02 0.161E-01
   -.277E+02 0.165E+02 -.827E+02   0.319E+02 -.184E+02 0.895E+02   -.411E+01 0.193E+01 -.701E+01   0.110E-02 0.459E-02 0.161E-01
   0.171E+02 0.230E-12 0.741E+00   -.193E+02 -.517E-15 0.677E+01   0.235E+01 0.000E+00 -.761E+01   -.189E-02 0.198E-12 0.919E-02
   -.823E+02 -.156E-12 0.121E+03   0.905E+02 0.617E-15 -.122E+03   -.817E+01 0.000E+00 0.106E+01   -.152E-02 0.225E-12 0.680E-02
   -.133E+02 0.212E-12 -.231E+03   0.143E+02 -.835E-15 0.239E+03   -.110E+01 0.000E+00 -.832E+01   -.813E-02 -.323E-13 -.442E-02
   -.819E+02 0.211E-12 -.115E+03   0.892E+02 -.304E-14 0.111E+03   -.727E+01 0.000E+00 0.364E+01   -.487E-02 -.167E-13 0.714E-02
   0.146E+02 -.167E-12 -.771E+02   -.144E+02 0.230E-14 0.774E+02   -.351E+00 0.000E+00 -.333E+00   0.128E-02 -.502E-13 0.220E-01
   -.222E+02 0.712E-12 -.230E+03   0.238E+02 -.763E-15 0.238E+03   -.176E+01 0.000E+00 -.814E+01   -.604E-02 -.915E-13 -.179E-02
   0.825E+02 0.420E-12 -.175E+03   -.899E+02 -.407E-14 0.180E+03   0.692E+01 0.000E+00 -.492E+01   0.921E-02 -.636E-13 0.150E-01
   -.854E+02 -.477E-12 -.106E+03   0.926E+02 -.692E-14 0.102E+03   -.716E+01 0.000E+00 0.391E+01   -.333E-02 -.101E-12 0.931E-02
   -.596E+02 0.219E+02 -.805E+01   0.656E+02 -.235E+02 0.131E+02   -.593E+01 0.153E+01 -.520E+01   -.173E-02 0.271E-02 0.140E-01
   -.596E+02 -.219E+02 -.805E+01   0.656E+02 0.235E+02 0.131E+02   -.593E+01 -.153E+01 -.520E+01   -.173E-02 -.271E-02 0.140E-01
   0.618E+01 0.577E+02 0.132E+03   -.687E+01 -.634E+02 -.136E+03   0.858E+00 0.555E+01 0.466E+01   -.346E-02 0.313E-02 0.984E-02
   0.618E+01 -.577E+02 0.132E+03   -.687E+01 0.634E+02 -.136E+03   0.858E+00 -.555E+01 0.466E+01   -.346E-02 -.313E-02 0.984E-02
   0.793E+02 -.168E+02 -.178E+03   -.868E+02 0.180E+02 0.182E+03   0.736E+01 -.144E+01 -.312E+01   0.667E-02 0.275E-02 -.323E-03
   0.793E+02 0.168E+02 -.178E+03   -.868E+02 -.180E+02 0.182E+03   0.736E+01 0.144E+01 -.312E+01   0.667E-02 -.275E-02 -.323E-03
   -.263E+02 -.678E+02 -.152E+03   0.296E+02 0.742E+02 0.152E+03   -.315E+01 -.659E+01 0.266E+00   0.289E-02 0.443E-02 0.395E-02
   -.263E+02 0.678E+02 -.152E+03   0.296E+02 -.742E+02 0.152E+03   -.315E+01 0.659E+01 0.266E+00   0.289E-02 -.443E-02 0.395E-02
   0.802E+02 0.204E+02 -.160E+03   -.883E+02 -.219E+02 0.161E+03   0.792E+01 0.153E+01 -.111E+01   0.932E-02 -.650E-02 0.245E-02
   0.802E+02 -.204E+02 -.160E+03   -.883E+02 0.219E+02 0.161E+03   0.792E+01 -.153E+01 -.111E+01   0.932E-02 0.650E-02 0.245E-02
   -.299E+02 0.702E+02 -.155E+03   0.335E+02 -.768E+02 0.156E+03   -.337E+01 0.660E+01 -.337E+00   0.537E-02 -.901E-02 0.299E-02
   -.299E+02 -.702E+02 -.155E+03   0.335E+02 0.768E+02 0.156E+03   -.337E+01 -.660E+01 -.337E+00   0.537E-02 0.901E-02 0.299E-02
   -.117E+02 0.878E+02 0.749E+02   0.119E+02 -.958E+02 -.745E+02   -.119E+00 0.798E+01 -.441E+00   0.728E-02 0.163E-02 0.162E-01
   -.117E+02 -.878E+02 0.749E+02   0.119E+02 0.958E+02 -.745E+02   -.119E+00 -.798E+01 -.441E+00   0.728E-02 -.163E-02 0.162E-01
   0.447E+01 -.485E+01 0.138E+03   -.686E+01 0.573E+01 -.143E+03   0.243E+01 -.102E+01 0.480E+01   0.214E-01 0.987E-02 0.218E-01
   0.447E+01 0.485E+01 0.138E+03   -.686E+01 -.573E+01 -.143E+03   0.243E+01 0.102E+01 0.480E+01   0.214E-01 -.987E-02 0.218E-01
   -.167E+02 -.212E-13 0.361E+02   0.190E+02 0.577E-14 -.399E+02   -.239E+01 0.000E+00 0.383E+01   0.171E-03 -.119E-13 0.196E-01
   0.831E+02 0.312E-12 -.271E+02   -.914E+02 0.488E-14 0.261E+02   0.810E+01 0.000E+00 0.106E+01   0.243E-02 0.332E-13 0.188E-01
 -----------------------------------------------------------------------------------------------
   -.696E+01 0.700E-10 -.272E+03   -.284E-13 -.142E-12 -.172E-11   0.723E+01 0.000E+00 0.265E+03   -.255E+00 -.543E-11 0.666E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.15908      8.02780      2.44596        -0.134861      0.000000      0.016532
      4.80206      8.02780      5.09164         0.100865      0.000000      0.007029
      5.53202     12.92988      4.79155        -0.005982      0.008987     -0.040873
      5.53202      3.12572      4.79155        -0.005982     -0.008987     -0.040873
      0.15649      0.00000      5.05069         0.090808      0.000000     -0.077657
      3.69422      0.00000      2.57152        -0.029032      0.000000     -0.078067
      2.78786      5.09885      2.62135        -0.015726      0.005392     -0.009611
      2.78786     10.95675      2.62135        -0.015726     -0.005392     -0.009611
      9.02134     11.93409      3.79418        -0.066661      0.163331      0.103958
      9.02134      4.12151      3.79418        -0.066661     -0.163331      0.103958
      1.18099     11.81792      8.61256         0.074995      0.056980      0.179691
      1.18099      4.23768      8.61256         0.074995     -0.056980      0.179691
      8.31147      0.00000      8.90056        -0.021396      0.000000      0.164266
      3.52270      8.02780      8.87246        -0.176417      0.000000      0.118533
      6.00847     12.31090      8.65554        -0.019943     -0.221285      0.097132
      6.00847      3.74470      8.65554        -0.019943      0.221285      0.097132
      8.46149     13.39649      7.17406         0.303516     -0.126392     -0.883989
      8.46149      2.65911      7.17406         0.303516      0.126392     -0.883989
      3.73781     10.70799      7.18832        -0.105176      0.203684     -0.131755
      3.73781      5.34761      7.18832        -0.105176     -0.203684     -0.131755
      9.48089      5.36237      1.04367         0.114090      0.113834      0.475141
      9.48089     10.69323      1.04367         0.114090     -0.113834      0.475141
      4.68325      2.76922      1.19330        -0.194677      0.143605     -0.271933
      4.68325     13.28638      1.19330        -0.194677     -0.143605     -0.271933
      1.53660      8.02780      5.20637        -0.000421      0.000000      0.148839
      7.63818      8.02780      6.99775         0.127642      0.000000      0.143246
      2.79898     14.23445      5.90557        -0.041321     -0.039719      0.134606
      2.79898      1.82115      5.90557        -0.041321      0.039719      0.134606
      6.88146      0.00000      3.74478        -0.016326      0.000000      0.085974
      0.70069      0.00000      2.15190        -0.102530      0.000000      0.139997
      5.70769      6.08868      3.01380        -0.040949      0.037852      0.052131
      5.70769      9.96692      3.01380        -0.040949     -0.037852      0.052131
      4.31045     11.92447      7.86157        -0.019544     -0.118439      0.091357
      4.31045      4.13113      7.86157        -0.019544      0.118439      0.091357
      9.04559     12.16801      7.82521        -0.057888     -0.006898      0.028553
      9.04559      3.88759      7.82521        -0.057888      0.006898      0.028553
      7.01518     13.42258      7.49776        -0.240137     -0.056687      0.011944
      7.01518      2.63302      7.49776        -0.240137      0.056687      0.011944
      9.10134     14.58450      7.85618         0.020577      0.111001      0.073484
      9.10134      1.47110      7.85618         0.020577     -0.111001      0.073484
      4.37471      9.49870      7.83638        -0.078319     -0.095195      0.119015
      4.37471      6.55690      7.83638        -0.078319      0.095195      0.119015
      2.27862     10.67855      7.54741         0.199685      0.131383     -0.111239
      2.27862      5.37705      7.54741         0.199685     -0.131383     -0.111239
      8.67327     13.46348      5.74385         0.109754     -0.014584      0.531020
      8.67327      2.59212      5.74385         0.109754      0.014584      0.531020
      3.95160     10.69432      5.76581        -0.013332      0.115779      0.031027
      3.95160      5.36128      5.76581        -0.013332     -0.115779      0.031027
      1.66291      8.02780      8.12335         0.288413      0.000000     -0.223905
      7.53051     10.87810      5.01810         0.255388      0.135636      0.167077
      7.53051      5.17750      5.01810         0.255388     -0.135636      0.167077
      1.94079     13.68344      8.61198         0.078154     -0.098808     -0.025140
      1.94079      2.37216      8.61198         0.078154      0.098808     -0.025140
      6.81724     10.44333      8.63434         0.123164      0.425312      0.228543
      6.81724      5.61227      8.63434         0.123164     -0.425312      0.228543
      0.75478     11.03036      5.14713         0.089457     -0.102130      0.067812
      0.75478      5.02524      5.14713         0.089457      0.102130      0.067812
      2.84213      8.02780      2.36311        -0.057178      0.000000     -0.065163
      4.00634      3.94041      0.60154         0.063730     -0.062472     -0.098214
      4.00634     12.11519      0.60154         0.063730      0.062472     -0.098214
      8.70317      4.15439      0.80214        -0.210933     -0.577883     -0.228471
      8.70317     11.90121      0.80214        -0.210933      0.577883     -0.228471
      1.26138      5.21610      0.57491         0.093279      0.029944     -0.114851
      1.26138     10.83950      0.57491         0.093279     -0.029944     -0.114851
      8.84219      6.54278      0.46745        -0.171152      0.283330     -0.233228
      8.84219      9.51282      0.46745        -0.171152     -0.283330     -0.233228
      4.27684      1.52575      0.51115         0.011558      0.082741     -0.064353
      4.27684     14.52985      0.51115         0.011558     -0.082741     -0.064353
      6.15765      2.93846      1.02776         0.066454      0.026408     -0.054800
      6.15765     13.11714      1.02776         0.066454     -0.026408     -0.054800
      9.52169      5.56583      2.60879         0.141303      0.237932     -0.461795
      9.52169     10.48977      2.60879         0.141303     -0.237932     -0.461795
      4.31959      2.67670      2.65813         0.030511     -0.009715      0.113515
      4.31959     13.37890      2.65813         0.030511      0.009715      0.113515
      5.26078      8.02780     10.08564         0.052984      0.000000      0.084464
      6.44091      0.00000      8.39609         0.246863      0.000000     -0.302296
      0.55447      0.00000     10.00016         0.065214      0.000000      0.229233
      0.86451      2.70037      3.51003        -0.009724      0.174220      0.037517
      0.86451     13.35523      3.51003        -0.009724     -0.174220      0.037517
      5.65893     13.49342     10.26814         0.017909      0.210038     -0.072687
      5.65893      2.56218     10.26814         0.017909     -0.210038     -0.072687
      0.67233     10.54897     10.13521        -0.047650      0.167903     -0.197668
      0.67233      5.50663     10.13521        -0.047650     -0.167903     -0.197668
      7.58059      2.97493      3.06725        -0.117030     -0.084716     -0.010762
      7.58059     13.08067      3.06725        -0.117030      0.084716     -0.010762
      5.49659      0.00000      6.16856         0.243926      0.000000      0.059486
      1.57335      8.02780      7.08618        -0.125380      0.000000      0.179443
      0.77394      8.02780      8.51339        -0.204869      0.000000     -0.019348
      6.85904     10.52892      4.32270        -0.154762     -0.088921     -0.200393
      6.85904      5.52668      4.32270        -0.154762      0.088921     -0.200393
      7.85770     10.06704      5.45059         0.096324      0.000456      0.068428
      7.85770      5.98856      5.45059         0.096324     -0.000456      0.068428
      2.44436     13.84976      7.70478        -0.080271     -0.091308      0.071685
      2.44436      2.20584      7.70478        -0.080271      0.091308      0.071685
      1.11644     14.20743      8.43410        -0.062072      0.003274      0.028391
      1.11644      1.84817      8.43410        -0.062072     -0.003274      0.028391
      7.57521     10.17386      8.06464         0.041657      0.059967     -0.019634
      7.57521      5.88174      8.06464         0.041657     -0.059967     -0.019634
      6.11124      9.83817      8.30711        -0.403568     -0.173993     -0.048254
      6.11124      6.21743      8.30711        -0.403568      0.173993     -0.048254
      0.90471     10.05918      5.03874        -0.005955     -0.054579     -0.130531
      0.90471      5.99642      5.03874        -0.005955      0.054579     -0.130531
      1.22850     11.24491      5.96752         0.052481      0.078259     -0.135637
      1.22850      4.81069      5.96752         0.052481     -0.078259     -0.135637
      2.60091      8.02780      3.31202         0.106574      0.000000     -0.090116
      3.81619      8.02780      2.28300         0.044095      0.000000      0.087670
      5.40941      8.02780     11.04804        -0.163159      0.000000      0.024355
      6.14754      8.02780      9.66374         0.031707      0.000000     -0.109840
      5.98437      0.00000      7.25409        -0.092412      0.000000     -0.014274
      0.77896      0.00000     10.94970        -0.261818      0.000000      0.032086
      5.66083      0.00000      8.95588        -0.439272      0.000000      0.494049
      1.42186      0.00000      9.54178        -0.011739      0.000000     -0.078128
      1.58684      2.49337      4.14161        -0.022019     -0.003241     -0.110946
      1.58684     13.56223      4.14161        -0.022019      0.003241     -0.110946
      0.76147      1.91707      2.89205         0.134369     -0.136909     -0.076563
      0.76147     14.13853      2.89205         0.134369      0.136909     -0.076563
      4.76938     13.67698     10.63800        -0.085540     -0.219334      0.016467
      4.76938      2.37862     10.63800        -0.085540      0.219334      0.016467
      6.07779     14.40450     10.22909         0.193650     -0.177585      0.016040
      6.07779      1.65110     10.22909         0.193650      0.177585      0.016040
      9.32288     10.35313     10.26108        -0.150618      0.078090      0.085778
      9.32288      5.70247     10.26108        -0.150618     -0.078090      0.085778
      1.11096      9.65217     10.17231         0.275245     -0.070793      0.073107
      1.11096      6.40343     10.17231         0.275245      0.070793      0.073107
      7.59475      1.99413      3.12590         0.093369      0.067797      0.028469
      7.59475     14.06147      3.12590         0.093369     -0.067797      0.028469
      7.07963      3.12958      2.15519         0.070272     -0.101679      0.244792
      7.07963     12.92602      2.15519         0.070272      0.101679      0.244792
      6.04550      0.00000      5.24958        -0.079935      0.000000      0.050204
      4.52467      0.00000      6.03909        -0.142232      0.000000      0.106679
 -----------------------------------------------------------------------------------
    total drift:                                0.009724      0.000000      0.021196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.1757174955 eV

  energy  without entropy=     -661.0859503516  energy(sigma->0) =     -661.13083392
 
 d Force = 0.1591753E-01[ 0.376E-02, 0.281E-01]  d Energy = 0.1583708E-01 0.805E-04
 d Force = 0.1046024E+03[ 0.105E+03, 0.104E+03]  d Ewald  = 0.1046023E+03 0.412E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3763833E-01  (-0.4695200E+01)
 number of electron     559.9999845 magnetization 
 augmentation part       34.4899460 magnetization 

  free energy =  -0.651878791644E+03  energy without entropy=  -0.651795800163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9478748E+00  (-0.1279697E+01)
 number of electron     559.9999836 magnetization 
 augmentation part       34.3640360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2038
  0.2038

  free energy =  -0.652826666454E+03  energy without entropy=  -0.652779419784E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.3137941E+00  (-0.9914882E+00)
 number of electron     559.9999844 magnetization 
 augmentation part       35.0126989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1992
  0.2453  0.1531

  free energy =  -0.652512872401E+03  energy without entropy=  -0.652478827340E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.5411634E+00  (-0.1997500E+00)
 number of electron     559.9999842 magnetization 
 augmentation part       34.6503625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4074
  0.6945  0.3788  0.1489

  free energy =  -0.651971709005E+03  energy without entropy=  -0.651893286505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1218813E+00  (-0.2057595E+00)
 number of electron     559.9999847 magnetization 
 augmentation part       34.2294598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4173
  0.9616  0.2806  0.2806  0.1464

  free energy =  -0.652093590335E+03  energy without entropy=  -0.652040736424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1202433E+00  (-0.1862143E+00)
 number of electron     559.9999842 magnetization 
 augmentation part       34.6183306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4591
  1.0373  0.6205  0.2468  0.2468  0.1444

  free energy =  -0.651973346986E+03  energy without entropy=  -0.651897452800E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.7486829E-02  (-0.1015210E-01)
 number of electron     559.9999843 magnetization 
 augmentation part       34.5988068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5064
  1.1988  0.8651  0.2467  0.2467  0.1441  0.3369

  free energy =  -0.651965860156E+03  energy without entropy=  -0.651881301190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.4495467E-02  (-0.8959263E-02)
 number of electron     559.9999843 magnetization 
 augmentation part       34.5140058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  1.8284  0.9230  0.9230  0.2478  0.2478  0.1438  0.2238

  free energy =  -0.651961364690E+03  energy without entropy=  -0.651873940237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.8564687E-02  (-0.1103686E-01)
 number of electron     559.9999843 magnetization 
 augmentation part       34.6403393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  2.3068  1.0696  0.7764  0.4888  0.2453  0.2453  0.1438  0.2169

  free energy =  -0.651969929377E+03  energy without entropy=  -0.651890004077E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.8158096E-02  (-0.1389244E-01)
 number of electron     559.9999843 magnetization 
 augmentation part       34.4819939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7270
  2.4475  1.0993  1.0993  0.6675  0.3764  0.2460  0.2460  0.1438  0.2174

  free energy =  -0.651961771281E+03  energy without entropy=  -0.651871729601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1029149E-02  (-0.1269215E-02)
 number of electron     559.9999844 magnetization 
 augmentation part       34.5382299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7199
  2.3576  1.3242  1.1068  0.5815  0.5815  0.3946  0.2458  0.2458  0.1438  0.2175

  free energy =  -0.651960742131E+03  energy without entropy=  -0.651872465170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.4261728E-03  (-0.1839874E-02)
 number of electron     559.9999843 magnetization 
 augmentation part       34.5307317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7192
  2.4099  1.5402  1.0687  0.6730  0.6730  0.2458  0.2458  0.1438  0.3468  0.3468
  0.2175

  free energy =  -0.651960315959E+03  energy without entropy=  -0.651870775994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(  13)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1799180E-03  (-0.1655290E-03)
 number of electron     559.9999843 magnetization 
 augmentation part       34.5307317 magnetization 

  free energy =  -0.651960136041E+03  energy without entropy=  -0.651871290540E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3685       2 -39.1861       3 -38.6400       4 -38.6400       5 -39.1779
       6 -37.3444       7 -37.4304       8 -37.4304       9 -42.2152      10 -42.2152
      11 -45.3947      12 -45.3947      13 -45.1403      14 -45.2292      15 -45.4490
      16 -45.4490      17-100.5673      18-100.5673      19-100.4918      20-100.4918
      21 -96.4452      22 -96.4452      23 -96.3628      24 -96.3628      25 -97.7981
      26 -97.8782      27 -97.5309      28 -97.5309      29 -97.0774      30 -95.5801
      31 -96.0681      32 -96.0681      33 -80.2637      34 -80.2637      35 -80.3791
      36 -80.3791      37 -80.3099      38 -80.3099      39 -80.3923      40 -80.3923
      41 -80.3075      42 -80.3075      43 -80.3360      44 -80.3360      45 -79.6780
      46 -79.6780      47 -79.5933      48 -79.5933      49 -80.3551      50 -78.6491
      51 -78.6491      52 -80.4899      53 -80.4899      54 -81.2039      55 -81.2039
      56 -79.1845      57 -79.1845      58 -77.5135      59 -76.2427      60 -76.2427
      61 -76.3142      62 -76.3142      63 -76.3523      64 -76.3523      65 -76.3323
      66 -76.3323      67 -76.1966      68 -76.1966      69 -76.5297      70 -76.5297
      71 -76.5037      72 -76.5037      73 -76.1544      74 -76.1544      75 -81.7259
      76 -79.5434      77 -81.8756      78 -78.3640      79 -78.3640      80 -81.9507
      81 -81.9507      82 -81.8001      83 -81.8001      84 -77.5805      85 -77.5805
      86 -79.7458      87 -42.7239      88 -44.3067      89 -41.1799      90 -41.1799
      91 -42.7139      92 -42.7139      93 -42.7398      94 -42.7398      95 -44.0967
      96 -44.0967      97 -44.4885      98 -44.4885      99 -44.4233     100 -44.4233
     101 -42.5588     102 -42.5588     103 -43.3101     104 -43.3101     105 -41.6307
     106 -41.4318     107 -45.4501     108 -45.2398     109 -41.5451     110 -45.5617
     111 -44.0441     112 -45.4678     113 -42.1803     114 -42.1803     115 -41.2459
     116 -41.2459     117 -45.5199     118 -45.5199     119 -44.9200     120 -44.9200
     121 -45.4112     122 -45.4112     123 -44.7041     124 -44.7041     125 -41.4832
     126 -41.4832     127 -39.7595     128 -39.7595     129 -41.6348     130 -43.1819
 
 
 
 E-fermi :  -2.3365     XC(G=0):  -4.1464     alpha+bet : -3.1975

 Fermi energy:        -2.3365363231

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9232      2.00000
      2     -31.9090      2.00000
      3     -31.3863      2.00000
      4     -31.3862      2.00000
      5     -30.1779      2.00000
      6     -30.1775      2.00000
      7     -30.1182      2.00000
      8     -30.0957      2.00000
      9     -29.0390      2.00000
     10     -29.0325      2.00000
     11     -28.9673      2.00000
     12     -28.9611      2.00000
     13     -26.4920      2.00000
     14     -26.4574      2.00000
     15     -26.4538      2.00000
     16     -26.3199      2.00000
     17     -26.3121      2.00000
     18     -26.3091      2.00000
     19     -25.8457      2.00000
     20     -25.8401      2.00000
     21     -25.1486      2.00000
     22     -25.1445      2.00000
     23     -25.0123      2.00000
     24     -25.0119      2.00000
     25     -24.9504      2.00000
     26     -24.9486      2.00000
     27     -24.9209      2.00000
     28     -24.8713      2.00000
     29     -24.8694      2.00000
     30     -24.8620      2.00000
     31     -24.8554      2.00000
     32     -24.8363      2.00000
     33     -24.8086      2.00000
     34     -24.7595      2.00000
     35     -24.7475      2.00000
     36     -24.7116      2.00000
     37     -24.6822      2.00000
     38     -24.6754      2.00000
     39     -24.6570      2.00000
     40     -24.4816      2.00000
     41     -23.9259      2.00000
     42     -23.9228      2.00000
     43     -23.5296      2.00000
     44     -23.2418      2.00000
     45     -23.2409      2.00000
     46     -22.9539      2.00000
     47     -22.9513      2.00000
     48     -22.2435      2.00000
     49     -22.2110      2.00000
     50     -22.2076      2.00000
     51     -20.9458      2.00000
     52     -20.9317      2.00000
     53     -20.9039      2.00000
     54     -20.8894      2.00000
     55     -20.7846      2.00000
     56     -20.7819      2.00000
     57     -20.7541      2.00000
     58     -20.7453      2.00000
     59     -20.6020      2.00000
     60     -20.6013      2.00000
     61     -20.5761      2.00000
     62     -20.5702      2.00000
     63     -17.4708      2.00000
     64     -17.3250      2.00000
     65     -17.2078      2.00000
     66     -17.1016      2.00000
     67     -16.8523      2.00000
     68     -15.9686      2.00000
     69     -15.9010      2.00000
     70     -15.6643      2.00000
     71     -15.4816      2.00000
     72     -15.4656      2.00000
     73     -15.3827      2.00000
     74     -15.2985      2.00000
     75     -15.2894      2.00000
     76     -15.1015      2.00000
     77     -15.0084      2.00000
     78     -14.9952      2.00000
     79     -14.9650      2.00000
     80     -14.9600      2.00000
     81     -14.9151      2.00000
     82     -14.9017      2.00000
     83     -14.8625      2.00000
     84     -14.8368      2.00000
     85     -14.8043      2.00000
     86     -14.6958      2.00000
     87     -14.2555      2.00000
     88     -14.1857      2.00000
     89     -14.0854      2.00000
     90     -14.0666      2.00000
     91     -13.9851      2.00000
     92     -13.9534      2.00000
     93     -13.7337      2.00000
     94     -13.7316      2.00000
     95     -13.7283      2.00000
     96     -13.7195      2.00000
     97     -13.6904      2.00000
     98     -13.6823      2.00000
     99     -13.6712      2.00000
    100     -13.6444      2.00000
    101     -13.6179      2.00000
    102     -13.6061      2.00000
    103     -13.5989      2.00000
    104     -13.5943      2.00000
    105     -13.3864      2.00000
    106     -13.3413      2.00000
    107     -12.9229      2.00000
    108     -12.8665      2.00000
    109     -12.8527      2.00000
    110     -12.7805      2.00000
    111     -12.6965      2.00000
    112     -12.6706      2.00000
    113     -12.6123      2.00000
    114     -12.5032      2.00000
    115     -12.4497      2.00000
    116     -12.3244      2.00000
    117     -12.2425      2.00000
    118     -12.2041      2.00000
    119     -11.9221      2.00000
    120     -11.8466      2.00000
    121     -11.7896      2.00000
    122     -11.6545      2.00000
    123     -11.6281      2.00000
    124     -11.5691      2.00000
    125     -11.5240      2.00000
    126     -11.4124      2.00000
    127     -11.3818      2.00000
    128     -11.3574      2.00000
    129     -11.2914      2.00000
    130     -11.2664      2.00000
    131     -11.2033      2.00000
    132     -11.0369      2.00000
    133     -10.9546      2.00000
    134     -10.9438      2.00000
    135     -10.9239      2.00000
    136     -10.9036      2.00000
    137     -10.8308      2.00000
    138     -10.8054      2.00000
    139     -10.6269      2.00000
    140     -10.6243      2.00000
    141     -10.4245      2.00000
    142     -10.3868      2.00000
    143     -10.3490      2.00000
    144     -10.3392      2.00000
    145     -10.3294      2.00000
    146     -10.2388      2.00000
    147      -9.6241      2.00000
    148      -9.6015      2.00000
    149      -9.5918      2.00000
    150      -9.5773      2.00000
    151      -9.4207      2.00000
    152      -9.3284      2.00000
    153      -9.3193      2.00000
    154      -9.2240      2.00000
    155      -9.1959      2.00000
    156      -9.0804      2.00000
    157      -9.0778      2.00000
    158      -9.0687      2.00000
    159      -8.9453      2.00000
    160      -8.9247      2.00000
    161      -8.8016      2.00000
    162      -8.7504      2.00000
    163      -8.7387      2.00000
    164      -8.7081      2.00000
    165      -8.6984      2.00000
    166      -8.6854      2.00000
    167      -8.5778      2.00000
    168      -8.5385      2.00000
    169      -8.5235      2.00000
    170      -8.5002      2.00000
    171      -8.4940      2.00000
    172      -8.4532      2.00000
    173      -8.4370      2.00000
    174      -8.3854      2.00000
    175      -8.3648      2.00000
    176      -8.2942      2.00000
    177      -8.2795      2.00000
    178      -8.2535      2.00000
    179      -8.2111      2.00000
    180      -8.1797      2.00000
    181      -8.1493      2.00000
    182      -8.0665      2.00000
    183      -8.0241      2.00000
    184      -7.9522      2.00000
    185      -7.8634      2.00000
    186      -7.8527      2.00000
    187      -7.8071      2.00000
    188      -7.7382      2.00000
    189      -7.7212      2.00000
    190      -7.6971      2.00000
    191      -7.6814      2.00000
    192      -7.6276      2.00000
    193      -7.5446      2.00000
    194      -7.4614      2.00000
    195      -7.4415      2.00000
    196      -7.3966      2.00000
    197      -7.3487      2.00000
    198      -7.3077      2.00000
    199      -7.1821      2.00000
    200      -7.1673      2.00000
    201      -7.1539      2.00000
    202      -7.1421      2.00000
    203      -6.9831      2.00000
    204      -6.7453      2.00000
    205      -6.6814      2.00000
    206      -6.5824      2.00000
    207      -6.5681      2.00000
    208      -6.5658      2.00000
    209      -6.5356      2.00000
    210      -6.5096      2.00000
    211      -6.4848      2.00000
    212      -6.4721      2.00000
    213      -6.3680      2.00000
    214      -6.3514      2.00000
    215      -6.3268      2.00000
    216      -6.2611      2.00000
    217      -6.2367      2.00000
    218      -5.8551      2.00000
    219      -5.7540      2.00000
    220      -5.6597      2.00000
    221      -5.6312      2.00000
    222      -5.6159      2.00000
    223      -5.6114      2.00000
    224      -5.5848      2.00000
    225      -5.5492      2.00000
    226      -5.4903      2.00000
    227      -5.4897      2.00000
    228      -5.4781      2.00000
    229      -5.3977      2.00000
    230      -5.3427      2.00000
    231      -5.3052      2.00000
    232      -5.2049      2.00000
    233      -5.1889      2.00000
    234      -5.0756      2.00000
    235      -5.0188      2.00000
    236      -5.0110      2.00000
    237      -4.9552      2.00000
    238      -4.8775      2.00000
    239      -4.8366      2.00000
    240      -4.8050      2.00000
    241      -4.8044      2.00000
    242      -4.7808      2.00000
    243      -4.7526      2.00000
    244      -4.6006      2.00000
    245      -4.5971      2.00000
    246      -4.5668      2.00000
    247      -4.5263      2.00000
    248      -4.5008      2.00000
    249      -4.4670      2.00000
    250      -4.4403      2.00000
    251      -4.4322      2.00000
    252      -4.3656      2.00000
    253      -4.3555      2.00000
    254      -4.3054      2.00000
    255      -4.2677      2.00000
    256      -4.2632      2.00000
    257      -4.2252      2.00000
    258      -4.2046      2.00000
    259      -4.1648      2.00000
    260      -4.0848      2.00000
    261      -3.9114      2.00000
    262      -3.8725      2.00000
    263      -3.7398      2.00000
    264      -3.7135      2.00000
    265      -3.5645      2.00000
    266      -3.5224      2.00000
    267      -3.2871      2.00000
    268      -3.1872      2.00000
    269      -2.7944      2.00000
    270      -2.7743      2.00000
    271      -2.7096      2.00000
    272      -2.6905      2.00000
    273      -2.6134      2.00000
    274      -2.5965      2.00000
    275      -2.5933      2.00000
    276      -2.5188      2.00000
    277      -2.4812      1.99996
    278      -2.4787      1.99994
    279      -2.4034      1.94156
    280      -2.3379      1.02998
    281      -2.3352      0.97023
    282      -2.2740      0.07678
    283      -1.4029      0.00000
    284      -0.7491      0.00000
    285      -0.7325      0.00000
    286      -0.6733      0.00000
    287      -0.4330      0.00000
    288      -0.3492      0.00000
    289       0.0687      0.00000
    290       0.1641      0.00000
    291       0.2698      0.00000
    292       0.5624      0.00000
    293       0.6586      0.00000
    294       0.9530      0.00000
    295       1.0417      0.00000
    296       1.1126      0.00000
    297       1.1751      0.00000
    298       1.2684      0.00000
    299       1.3417      0.00000
    300       1.5971      0.00000
    301       1.6271      0.00000
    302       1.7015      0.00000
    303       1.7223      0.00000
    304       1.8305      0.00000
    305       1.8576      0.00000
    306       1.9412      0.00000
    307       1.9906      0.00000
    308       2.0425      0.00000
    309       2.0850      0.00000
    310       2.0913      0.00000
    311       2.2409      0.00000
    312       2.2424      0.00000
    313       2.3113      0.00000
    314       2.4361      0.00000
    315       2.5034      0.00000
    316       2.5120      0.00000
    317       2.6133      0.00000
    318       2.6382      0.00000
    319       2.7028      0.00000
    320       2.7070      0.00000
    321       2.7463      0.00000
    322       2.7654      0.00000
    323       2.8073      0.00000
    324       2.8711      0.00000
    325       2.9128      0.00000
    326       2.9495      0.00000
    327       2.9574      0.00000
    328       3.0185      0.00000
    329       3.0451      0.00000
    330       3.1069      0.00000
    331       3.1363      0.00000
    332       3.1422      0.00000
    333       3.1452      0.00000
    334       3.2058      0.00000
    335       3.2802      0.00000
    336       3.3314      0.00000
    337       3.3482      0.00000
    338       3.3534      0.00000
    339       3.3564      0.00000
    340       3.4857      0.00000
    341       3.5194      0.00000
    342       3.5743      0.00000
    343       3.5831      0.00000
    344       3.6010      0.00000
    345       3.6368      0.00000
    346       3.6803      0.00000
    347       3.7358      0.00000
    348       3.8103      0.00000
    349       3.9146      0.00000
    350       3.9194      0.00000
    351       3.9603      0.00000
    352       4.0312      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9232      2.00000
      2     -31.9090      2.00000
      3     -31.3863      2.00000
      4     -31.3862      2.00000
      5     -30.1779      2.00000
      6     -30.1775      2.00000
      7     -30.1182      2.00000
      8     -30.0957      2.00000
      9     -29.0386      2.00000
     10     -29.0321      2.00000
     11     -28.9678      2.00000
     12     -28.9616      2.00000
     13     -26.4920      2.00000
     14     -26.4574      2.00000
     15     -26.4538      2.00000
     16     -26.3201      2.00000
     17     -26.3121      2.00000
     18     -26.3093      2.00000
     19     -25.8456      2.00000
     20     -25.8401      2.00000
     21     -25.1506      2.00000
     22     -25.1462      2.00000
     23     -25.0122      2.00000
     24     -25.0118      2.00000
     25     -24.9504      2.00000
     26     -24.9486      2.00000
     27     -24.9189      2.00000
     28     -24.8640      2.00000
     29     -24.8615      2.00000
     30     -24.8541      2.00000
     31     -24.8493      2.00000
     32     -24.8443      2.00000
     33     -24.8130      2.00000
     34     -24.7671      2.00000
     35     -24.7527      2.00000
     36     -24.7129      2.00000
     37     -24.6824      2.00000
     38     -24.6707      2.00000
     39     -24.6625      2.00000
     40     -24.4816      2.00000
     41     -23.9258      2.00000
     42     -23.9226      2.00000
     43     -23.5296      2.00000
     44     -23.2418      2.00000
     45     -23.2409      2.00000
     46     -22.9541      2.00000
     47     -22.9515      2.00000
     48     -22.2435      2.00000
     49     -22.2106      2.00000
     50     -22.2072      2.00000
     51     -20.9457      2.00000
     52     -20.9314      2.00000
     53     -20.9034      2.00000
     54     -20.8891      2.00000
     55     -20.7869      2.00000
     56     -20.7841      2.00000
     57     -20.7534      2.00000
     58     -20.7444      2.00000
     59     -20.6015      2.00000
     60     -20.6007      2.00000
     61     -20.5760      2.00000
     62     -20.5701      2.00000
     63     -17.4738      2.00000
     64     -17.3215      2.00000
     65     -17.2045      2.00000
     66     -17.1016      2.00000
     67     -16.8571      2.00000
     68     -15.9686      2.00000
     69     -15.9007      2.00000
     70     -15.6636      2.00000
     71     -15.4823      2.00000
     72     -15.4657      2.00000
     73     -15.3804      2.00000
     74     -15.2977      2.00000
     75     -15.2887      2.00000
     76     -15.0805      2.00000
     77     -15.0214      2.00000
     78     -14.9938      2.00000
     79     -14.9625      2.00000
     80     -14.9610      2.00000
     81     -14.9124      2.00000
     82     -14.8961      2.00000
     83     -14.8711      2.00000
     84     -14.8373      2.00000
     85     -14.7786      2.00000
     86     -14.7368      2.00000
     87     -14.2525      2.00000
     88     -14.1921      2.00000
     89     -14.0866      2.00000
     90     -14.0682      2.00000
     91     -13.9889      2.00000
     92     -13.9635      2.00000
     93     -13.7360      2.00000
     94     -13.7320      2.00000
     95     -13.7268      2.00000
     96     -13.7207      2.00000
     97     -13.6917      2.00000
     98     -13.6849      2.00000
     99     -13.6737      2.00000
    100     -13.6444      2.00000
    101     -13.6133      2.00000
    102     -13.6029      2.00000
    103     -13.6001      2.00000
    104     -13.5946      2.00000
    105     -13.3733      2.00000
    106     -13.3422      2.00000
    107     -12.9137      2.00000
    108     -12.8405      2.00000
    109     -12.8285      2.00000
    110     -12.7953      2.00000
    111     -12.6632      2.00000
    112     -12.6585      2.00000
    113     -12.6240      2.00000
    114     -12.5147      2.00000
    115     -12.4771      2.00000
    116     -12.3112      2.00000
    117     -12.2959      2.00000
    118     -12.1975      2.00000
    119     -11.9197      2.00000
    120     -11.8572      2.00000
    121     -11.7985      2.00000
    122     -11.6521      2.00000
    123     -11.6256      2.00000
    124     -11.5647      2.00000
    125     -11.5214      2.00000
    126     -11.4111      2.00000
    127     -11.3838      2.00000
    128     -11.3578      2.00000
    129     -11.2919      2.00000
    130     -11.2651      2.00000
    131     -11.2009      2.00000
    132     -11.0396      2.00000
    133     -10.9537      2.00000
    134     -10.9377      2.00000
    135     -10.9238      2.00000
    136     -10.9002      2.00000
    137     -10.8280      2.00000
    138     -10.7784      2.00000
    139     -10.6211      2.00000
    140     -10.6104      2.00000
    141     -10.4272      2.00000
    142     -10.4150      2.00000
    143     -10.3721      2.00000
    144     -10.3519      2.00000
    145     -10.3344      2.00000
    146     -10.2387      2.00000
    147      -9.6260      2.00000
    148      -9.5929      2.00000
    149      -9.5121      2.00000
    150      -9.4842      2.00000
    151      -9.4500      2.00000
    152      -9.3916      2.00000
    153      -9.3909      2.00000
    154      -9.3196      2.00000
    155      -9.1670      2.00000
    156      -9.1236      2.00000
    157      -9.0563      2.00000
    158      -9.0070      2.00000
    159      -8.8948      2.00000
    160      -8.8385      2.00000
    161      -8.7993      2.00000
    162      -8.7987      2.00000
    163      -8.7291      2.00000
    164      -8.7155      2.00000
    165      -8.6867      2.00000
    166      -8.6688      2.00000
    167      -8.6449      2.00000
    168      -8.6006      2.00000
    169      -8.5640      2.00000
    170      -8.5523      2.00000
    171      -8.4847      2.00000
    172      -8.3947      2.00000
    173      -8.3917      2.00000
    174      -8.3760      2.00000
    175      -8.3668      2.00000
    176      -8.3253      2.00000
    177      -8.3150      2.00000
    178      -8.2364      2.00000
    179      -8.2063      2.00000
    180      -8.1866      2.00000
    181      -8.1351      2.00000
    182      -8.0159      2.00000
    183      -7.9931      2.00000
    184      -7.9616      2.00000
    185      -7.8649      2.00000
    186      -7.8512      2.00000
    187      -7.8148      2.00000
    188      -7.7478      2.00000
    189      -7.7234      2.00000
    190      -7.7074      2.00000
    191      -7.6320      2.00000
    192      -7.6252      2.00000
    193      -7.5119      2.00000
    194      -7.5018      2.00000
    195      -7.4399      2.00000
    196      -7.4292      2.00000
    197      -7.3371      2.00000
    198      -7.2789      2.00000
    199      -7.1865      2.00000
    200      -7.1730      2.00000
    201      -7.1656      2.00000
    202      -7.0897      2.00000
    203      -7.0483      2.00000
    204      -6.7383      2.00000
    205      -6.7002      2.00000
    206      -6.6012      2.00000
    207      -6.5694      2.00000
    208      -6.5669      2.00000
    209      -6.5554      2.00000
    210      -6.5390      2.00000
    211      -6.4766      2.00000
    212      -6.4719      2.00000
    213      -6.3527      2.00000
    214      -6.3311      2.00000
    215      -6.3110      2.00000
    216      -6.2303      2.00000
    217      -6.2039      2.00000
    218      -5.8726      2.00000
    219      -5.7853      2.00000
    220      -5.6694      2.00000
    221      -5.6467      2.00000
    222      -5.6326      2.00000
    223      -5.6005      2.00000
    224      -5.5645      2.00000
    225      -5.5339      2.00000
    226      -5.4835      2.00000
    227      -5.4759      2.00000
    228      -5.4705      2.00000
    229      -5.3879      2.00000
    230      -5.3275      2.00000
    231      -5.2911      2.00000
    232      -5.2549      2.00000
    233      -5.2046      2.00000
    234      -5.0939      2.00000
    235      -4.9913      2.00000
    236      -4.9817      2.00000
    237      -4.9316      2.00000
    238      -4.8465      2.00000
    239      -4.8410      2.00000
    240      -4.8235      2.00000
    241      -4.7976      2.00000
    242      -4.7719      2.00000
    243      -4.7323      2.00000
    244      -4.6179      2.00000
    245      -4.6033      2.00000
    246      -4.5749      2.00000
    247      -4.5457      2.00000
    248      -4.5016      2.00000
    249      -4.4993      2.00000
    250      -4.4834      2.00000
    251      -4.3978      2.00000
    252      -4.3621      2.00000
    253      -4.3555      2.00000
    254      -4.3299      2.00000
    255      -4.2829      2.00000
    256      -4.2635      2.00000
    257      -4.2372      2.00000
    258      -4.2060      2.00000
    259      -4.1714      2.00000
    260      -4.0925      2.00000
    261      -3.9245      2.00000
    262      -3.8692      2.00000
    263      -3.7491      2.00000
    264      -3.7187      2.00000
    265      -3.5577      2.00000
    266      -3.5240      2.00000
    267      -3.2841      2.00000
    268      -3.2111      2.00000
    269      -2.7952      2.00000
    270      -2.7750      2.00000
    271      -2.7131      2.00000
    272      -2.6909      2.00000
    273      -2.5854      2.00000
    274      -2.5818      2.00000
    275      -2.4843      1.99997
    276      -2.4600      1.99952
    277      -2.4414      1.99698
    278      -2.3994      1.92468
    279      -2.3596      1.48644
    280      -2.3387      1.04844
    281      -2.3300      0.85241
    282      -2.3216      0.67312
    283      -1.5076      0.00000
    284      -1.4051      0.00000
    285      -1.0602      0.00000
    286      -0.9758      0.00000
    287       0.1667      0.00000
    288       0.1865      0.00000
    289       0.4308      0.00000
    290       0.4527      0.00000
    291       0.4894      0.00000
    292       0.5072      0.00000
    293       0.6284      0.00000
    294       0.7108      0.00000
    295       1.0335      0.00000
    296       1.0894      0.00000
    297       1.1869      0.00000
    298       1.2761      0.00000
    299       1.2988      0.00000
    300       1.4246      0.00000
    301       1.5643      0.00000
    302       1.6966      0.00000
    303       1.7220      0.00000
    304       1.8006      0.00000
    305       1.8522      0.00000
    306       2.0214      0.00000
    307       2.0281      0.00000
    308       2.1166      0.00000
    309       2.1549      0.00000
    310       2.2307      0.00000
    311       2.2456      0.00000
    312       2.3096      0.00000
    313       2.3201      0.00000
    314       2.3824      0.00000
    315       2.4723      0.00000
    316       2.4727      0.00000
    317       2.5599      0.00000
    318       2.6310      0.00000
    319       2.6402      0.00000
    320       2.7100      0.00000
    321       2.7353      0.00000
    322       2.7407      0.00000
    323       2.7598      0.00000
    324       2.7850      0.00000
    325       2.8383      0.00000
    326       2.8736      0.00000
    327       2.9143      0.00000
    328       2.9898      0.00000
    329       3.0684      0.00000
    330       3.1275      0.00000
    331       3.1653      0.00000
    332       3.2133      0.00000
    333       3.2323      0.00000
    334       3.2761      0.00000
    335       3.2817      0.00000
    336       3.2874      0.00000
    337       3.3498      0.00000
    338       3.3879      0.00000
    339       3.4448      0.00000
    340       3.4866      0.00000
    341       3.4929      0.00000
    342       3.5158      0.00000
    343       3.5600      0.00000
    344       3.6072      0.00000
    345       3.6102      0.00000
    346       3.6534      0.00000
    347       3.7110      0.00000
    348       3.7322      0.00000
    349       3.8172      0.00000
    350       3.8887      0.00000
    351       3.9149      0.00000
    352       3.9427      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.671  -0.287  -0.000  -0.007  -0.000  -0.000  -0.006  -0.000
 -0.287  -1.870  -0.000  -0.010   0.001  -0.000  -0.010   0.001
 -0.000  -0.000 -17.281  -0.000  -0.000 -17.016  -0.000  -0.000
 -0.007  -0.010  -0.000 -17.291  -0.005  -0.000 -17.025  -0.005
 -0.000   0.001  -0.000  -0.005 -17.291  -0.000  -0.005 -17.025
 -0.000  -0.000 -17.016  -0.000  -0.000 -16.748  -0.000  -0.000
 -0.006  -0.010  -0.000 -17.025  -0.005  -0.000 -16.757  -0.005
 -0.000   0.001  -0.000  -0.005 -17.025  -0.000  -0.005 -16.757
 -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.008  -0.000  -0.000  -0.008  -0.000  -0.000
 -0.002  -0.000   0.000  -0.011  -0.000   0.000  -0.011  -0.000
 -0.004  -0.001  -0.000   0.000  -0.009  -0.000   0.000  -0.008
 -0.004  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.161   0.018   0.000   0.164  -0.019   0.000   0.000   0.001   0.003   0.003
 -0.003   0.280   0.000   0.391  -0.060   0.000  -0.296   0.048   0.000   0.000  -0.000  -0.021  -0.015
  0.000   0.000   4.256   0.000   0.000  -2.195   0.000   0.000  -0.043   0.093   0.000   0.000   0.000
 -0.161   0.391   0.000   3.472  -0.684   0.000  -1.533   0.614   0.000   0.000   0.106  -0.058  -0.034
  0.018  -0.060   0.000  -0.684   3.155   0.000   0.614  -1.221   0.000   0.000  -0.027   0.019   0.038
  0.000   0.000  -2.195   0.000   0.000   2.149   0.000   0.000   0.036  -0.069   0.000   0.000   0.000
  0.164  -0.296   0.000  -1.533   0.614   0.000   1.602  -0.547   0.000   0.000  -0.076   0.051   0.031
 -0.019   0.048   0.000   0.614  -1.221   0.000  -0.547   1.297   0.000   0.000   0.025  -0.003  -0.035
  0.000   0.000  -0.043   0.000   0.000   0.036   0.000   0.000   0.010  -0.003   0.000   0.000   0.000
  0.000   0.000   0.093   0.000   0.000  -0.069   0.000   0.000  -0.003   0.014   0.000   0.000   0.000
  0.001  -0.000   0.000   0.106  -0.027   0.000  -0.076   0.025   0.000   0.000   0.007  -0.003  -0.000
  0.003  -0.021   0.000  -0.058   0.019   0.000   0.051  -0.003   0.000   0.000  -0.003   0.005  -0.000
  0.003  -0.015   0.000  -0.034   0.038   0.000   0.031  -0.035   0.000   0.000  -0.000  -0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193414
  Edisp (eV):   -9.33040

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  109314.18546108990.14403************    -0.00000    -0.00000   311.05433
  Hartree118388.12321118363.21150************     0.00000    -0.00000   263.18406
  E(xc)   -2503.38364 -2505.30973 -2502.18039    -0.00000    -0.00000     1.06658
  Local  ************************220578.12209     0.00000    -0.00000  -562.40122
  n-local  -662.13286  -667.24980  -677.48909     0.00000    -0.00000    -4.32886
  augment   149.18136   159.26443   160.02207    -0.00000    -0.00000    -0.72896
  Kinetic 10152.29844 10293.42494 10261.86481     0.00000     0.00000    -9.14827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.04386   -10.42724    -7.90427    -0.00000     0.00000    -0.05075
  -------------------------------------------------------------------------------------
  Total      14.95118    14.88398     4.85844     0.00000     0.00000    -1.35308
  in kB       6.50141     6.47219     2.11266     0.00000     0.00000    -0.58838
  external pressure =        5.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+03 -.485E-11 0.680E+03   -.124E+03 0.340E-12 -.685E+03   -.467E+00 0.000E+00 0.406E+01   -.107E+00 -.109E-11 0.346E+00
   -.778E+02 -.181E-11 0.844E+02   0.788E+02 0.213E-12 -.875E+02   -.796E+00 0.000E+00 0.284E+01   -.153E-01 -.989E-12 0.228E+00
   0.612E+02 -.543E+02 0.414E+02   -.617E+02 0.542E+02 -.459E+02   0.385E+00 0.707E-01 0.420E+01   -.121E-01 0.292E-01 0.199E+00
   0.612E+02 0.543E+02 0.414E+02   -.617E+02 -.542E+02 -.459E+02   0.385E+00 -.707E-01 0.420E+01   -.121E-01 -.292E-01 0.199E+00
   -.767E+02 0.113E-11 0.818E+02   0.770E+02 -.533E-13 -.851E+02   -.238E+00 0.000E+00 0.304E+01   -.270E-02 0.704E-12 0.189E+00
   0.910E+02 0.268E-11 0.666E+03   -.910E+02 -.157E-12 -.671E+03   -.274E-01 0.000E+00 0.423E+01   0.129E-01 0.157E-12 0.109E+00
   -.558E+02 -.807E+02 0.701E+03   0.560E+02 0.802E+02 -.705E+03   -.183E+00 0.473E+00 0.412E+01   0.115E+00 -.402E-01 0.239E+00
   -.558E+02 0.807E+02 0.701E+03   0.560E+02 -.802E+02 -.705E+03   -.183E+00 -.473E+00 0.412E+01   0.115E+00 0.402E-01 0.239E+00
   0.196E+01 -.348E+01 0.832E+02   -.165E+01 0.291E+01 -.856E+02   -.348E+00 0.731E+00 0.248E+01   -.183E-02 0.141E-01 0.676E-01
   0.196E+01 0.348E+01 0.832E+02   -.165E+01 -.291E+01 -.856E+02   -.348E+00 -.731E+00 0.248E+01   -.183E-02 -.141E-01 0.676E-01
   -.306E+01 0.277E+01 -.264E+03   0.303E+01 -.256E+01 0.263E+03   0.797E-01 -.124E+00 0.188E+01   0.190E-02 -.107E-01 0.373E-01
   -.306E+01 -.277E+01 -.264E+03   0.303E+01 0.256E+01 0.263E+03   0.797E-01 0.124E+00 0.188E+01   0.190E-02 0.107E-01 0.373E-01
   0.117E+02 0.344E-12 -.297E+03   -.126E+02 -.148E-13 0.295E+03   0.916E+00 0.000E+00 0.264E+01   -.161E-01 0.416E-13 0.408E-01
   0.228E+02 -.136E-12 -.296E+03   -.227E+02 0.149E-13 0.294E+03   -.135E+00 0.000E+00 0.211E+01   -.195E-01 -.460E-13 0.434E-01
   0.338E+01 -.110E+01 -.266E+03   -.374E+01 0.127E+01 0.264E+03   0.372E+00 -.328E+00 0.230E+01   -.647E-03 0.939E-02 0.360E-01
   0.338E+01 0.110E+01 -.266E+03   -.374E+01 -.127E+01 0.264E+03   0.372E+00 0.328E+00 0.230E+01   -.647E-03 -.939E-02 0.360E-01
   -.576E+01 0.108E+02 -.438E+03   0.571E+01 -.109E+02 0.431E+03   0.109E+00 0.219E-01 0.640E+01   -.106E-01 0.218E-01 0.143E+00
   -.576E+01 -.108E+02 -.438E+03   0.571E+01 0.109E+02 0.431E+03   0.109E+00 -.219E-01 0.640E+01   -.106E-01 -.218E-01 0.143E+00
   0.224E+01 -.163E+02 -.433E+03   -.115E+01 0.167E+02 0.426E+03   -.105E+01 -.258E+00 0.704E+01   -.130E-01 -.189E-01 0.149E+00
   0.224E+01 0.163E+02 -.433E+03   -.115E+01 -.167E+02 0.426E+03   -.105E+01 0.258E+00 0.704E+01   -.130E-01 0.189E-01 0.149E+00
   0.480E+01 0.904E+00 0.782E+03   -.547E+01 -.237E+01 -.789E+03   0.433E+00 0.161E+01 0.642E+01   0.354E-01 -.269E-01 0.191E+00
   0.480E+01 -.904E+00 0.782E+03   -.547E+01 0.237E+01 -.789E+03   0.433E+00 -.161E+01 0.642E+01   0.354E-01 0.269E-01 0.191E+00
   -.134E+01 0.140E+02 0.773E+03   -.162E+00 -.140E+02 -.776E+03   0.147E+01 0.204E-01 0.280E+01   -.139E-01 -.525E-01 0.358E-01
   -.134E+01 -.140E+02 0.773E+03   -.162E+00 0.140E+02 -.776E+03   0.147E+01 -.204E-01 0.280E+01   -.139E-01 0.525E-01 0.358E-01
   0.829E+02 -.193E-11 0.108E+02   -.832E+02 0.164E-12 -.117E+02   0.307E+00 0.000E+00 0.850E+00   0.214E-01 -.641E-12 0.217E+00
   -.869E+02 -.251E-11 -.435E+03   0.870E+02 0.108E-12 0.435E+03   -.429E-01 0.000E+00 0.725E+00   0.124E-01 -.896E-12 0.174E+00
   -.330E+02 -.841E+02 -.186E+03   0.335E+02 0.844E+02 0.185E+03   -.430E+00 -.323E+00 0.109E+01   0.106E-01 0.117E-01 0.149E+00
   -.330E+02 0.841E+02 -.186E+03   0.335E+02 -.844E+02 0.185E+03   -.430E+00 0.323E+00 0.109E+01   0.106E-01 -.117E-01 0.149E+00
   -.268E+02 -.612E-12 0.419E+03   0.272E+02 0.306E-11 -.420E+03   -.319E+00 0.000E+00 0.177E+01   -.149E-01 0.424E-12 0.130E+00
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 -----------------------------------------------------------------------------------------------
   -.419E+01 0.608E-10 -.278E+03   -.767E-12 0.264E-12 -.130E-11   0.427E+01 0.000E+00 0.266E+03   -.665E-01 0.404E-11 0.114E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.13957      8.02780      2.43406        -0.104869      0.000000     -0.022275
      4.81136      8.02780      5.09416         0.084972      0.000000      0.030427
      5.53050     12.92737      4.78613        -0.020172      0.019454     -0.035471
      5.53050      3.12823      4.78613        -0.020172     -0.019454     -0.035471
      0.16678      0.00000      5.05109         0.083605      0.000000     -0.060082
      3.69168      0.00000      2.56345        -0.013536      0.000000     -0.095889
      2.78626      5.10595      2.61440        -0.014434     -0.009204     -0.029374
      2.78626     10.94965      2.61440        -0.014434      0.009204     -0.029374
      9.02233     11.93133      3.77738        -0.053494      0.184677      0.194217
      9.02233      4.12427      3.77738        -0.053494     -0.184677      0.194217
      1.17909     11.81216      8.61628         0.057472      0.033143      0.063772
      1.17909      4.24344      8.61628         0.057472     -0.033143      0.063772
      8.31288      0.00000      8.90057        -0.033194      0.000000      0.081480
      3.51661      8.02780      8.87334        -0.126421      0.000000      0.087338
      6.00791     12.31537      8.65685         0.012786     -0.140329     -0.015389
      6.00791      3.74023      8.65685         0.012786      0.140329     -0.015389
      8.46380     13.39675      7.16281         0.061251      0.003966     -0.207545
      8.46380      2.65885      7.16281         0.061251     -0.003966     -0.207545
      3.73574     10.70979      7.18400         0.021488      0.091481      0.099216
      3.73574      5.34581      7.18400         0.021488     -0.091481      0.099216
      9.47978      5.36339      1.04121        -0.201138      0.115362      0.113446
      9.47978     10.69221      1.04121        -0.201138     -0.115362      0.113446
      4.67954      2.77463      1.18568        -0.033613     -0.017135      0.016327
      4.67954     13.28097      1.18568        -0.033613      0.017135      0.016327
      1.53731      8.02780      5.20302         0.008308      0.000000      0.126684
      7.64491      8.02780      7.02180         0.121603      0.000000      0.156585
      2.79725     14.23298      5.91265        -0.033686     -0.040438      0.135286
      2.79725      1.82262      5.91265        -0.033686      0.040438      0.135286
      6.88024      0.00000      3.75613        -0.011510      0.000000      0.054993
      0.69515      0.00000      2.15164        -0.097918      0.000000      0.139124
      5.70972      6.08385      3.01947        -0.036294      0.039194      0.049427
      5.70972      9.97175      3.01947        -0.036294     -0.039194      0.049427
      4.30470     11.91922      7.87039         0.028173     -0.008410      0.071564
      4.30470      4.13638      7.87039         0.028173      0.008410      0.071564
      9.03875     12.17329      7.82786         0.020127     -0.131300      0.016534
      9.03875      3.88231      7.82786         0.020127      0.131300      0.016534
      7.01090     13.42810      7.48285        -0.082731     -0.115018     -0.051278
      7.01090      2.62750      7.48285        -0.082731      0.115018     -0.051278
      9.10103     14.58279      7.85839        -0.001094      0.101131      0.014559
      9.10103      1.47281      7.85839        -0.001094     -0.101131      0.014559
      4.37036      9.50071      7.83739        -0.045755     -0.138052      0.085864
      4.37036      6.55489      7.83739        -0.045755      0.138052      0.085864
      2.27987     10.67544      7.53810        -0.024554      0.192683     -0.073294
      2.27987      5.38016      7.53810        -0.024554     -0.192683     -0.073294
      8.68903     13.46621      5.74331         0.140887     -0.019284      0.129227
      8.68903      2.58939      5.74331         0.140887      0.019284      0.129227
      3.95761     10.69679      5.76491         0.006237      0.137997     -0.083124
      3.95761      5.35881      5.76491         0.006237     -0.137997     -0.083124
      1.66265      8.02780      8.11917         0.029905      0.000000      0.020647
      7.53522     10.88368      5.02323         0.129228      0.036869      0.016559
      7.53522      5.17192      5.02323         0.129228     -0.036869      0.016559
      1.93693     13.66973      8.61857         0.057459      0.008466     -0.022637
      1.93693      2.38587      8.61857         0.057459     -0.008466     -0.022637
      6.81404     10.45954      8.63889         0.008619      0.172248      0.122866
      6.81404      5.59606      8.63889         0.008619     -0.172248      0.122866
      0.75509     11.02770      5.14200         0.023463     -0.106058     -0.051908
      0.75509      5.02790      5.14200         0.023463      0.106058     -0.051908
      2.84323      8.02780      2.36343        -0.126275      0.000000     -0.039958
      4.01401      3.94299      0.59313        -0.099482      0.187687     -0.185644
      4.01401     12.11261      0.59313        -0.099482     -0.187687     -0.185644
      8.70566      4.14594      0.79581        -0.067099     -0.295198     -0.032909
      8.70566     11.90966      0.79581        -0.067099      0.295198     -0.032909
      1.25450      5.21746      0.56215         0.162927      0.057697     -0.036819
      1.25450     10.83814      0.56215         0.162927     -0.057697     -0.036819
      8.82916      6.54001      0.45388        -0.024178      0.016968      0.005485
      8.82916      9.51559      0.45388        -0.024178     -0.016968      0.005485
      4.28248      1.53277      0.49982        -0.052601     -0.047082     -0.107008
      4.28248     14.52283      0.49982        -0.052601      0.047082     -0.107008
      6.15640      2.93943      1.02877         0.115344      0.033791     -0.032889
      6.15640     13.11617      1.02877         0.115344     -0.033791     -0.032889
      9.52551      5.57356      2.60704         0.110520      0.239957     -0.603568
      9.52551     10.48204      2.60704         0.110520     -0.239957     -0.603568
      4.31000      2.67668      2.65376         0.048871      0.019422     -0.039686
      4.31000     13.37892      2.65376         0.048871     -0.019422     -0.039686
      5.25406      8.02780     10.08626         0.041416      0.000000      0.099902
      6.43913      0.00000      8.40073        -0.189751      0.000000      0.128078
      0.54697      0.00000     10.00769         0.016994      0.000000      0.216778
      0.86787      2.70236      3.50753        -0.051875      0.138384     -0.039088
      0.86787     13.35324      3.50753        -0.051875     -0.138384     -0.039088
      5.67226     13.48592     10.27976        -0.019362      0.117394     -0.095824
      5.67226      2.56968     10.27976        -0.019362     -0.117394     -0.095824
      0.68003     10.55805     10.14305        -0.061223      0.136526     -0.190227
      0.68003      5.49755     10.14305        -0.061223     -0.136526     -0.190227
      7.57832      2.97224      3.07206        -0.090621     -0.022719     -0.010945
      7.57832     13.08336      3.07206        -0.090621      0.022719     -0.010945
      5.49731      0.00000      6.17523        -0.005668      0.000000     -0.046174
      1.56892      8.02780      7.08933        -0.109766      0.000000      0.029136
      0.76902      8.02780      8.51084         0.004184      0.000000     -0.097881
      6.86127     10.52493      4.32507        -0.055494      0.003973     -0.085367
      6.86127      5.53067      4.32507        -0.055494     -0.003973     -0.085367
      7.86570     10.07254      5.45288         0.116240      0.013797      0.085029
      7.86570      5.98306      5.45288         0.116240     -0.013797      0.085029
      2.44192     13.84423      7.71425        -0.089035     -0.103643      0.064247
      2.44192      2.21137      7.71425        -0.089035      0.103643      0.064247
      1.11501     14.20324      8.44862        -0.026736     -0.050075      0.018467
      1.11501      1.85236      8.44862        -0.026736      0.050075      0.018467
      7.56962     10.17683      8.07065         0.028102      0.088396      0.002175
      7.56962      5.87877      8.07065         0.028102     -0.088396      0.002175
      6.10460      9.84621      8.31779        -0.278556     -0.030289      0.026802
      6.10460      6.20939      8.31779        -0.278556      0.030289      0.026802
      0.90678     10.05696      5.03219        -0.003364     -0.054311     -0.114509
      0.90678      5.99864      5.03219        -0.003364      0.054311     -0.114509
      1.23416     11.24605      5.95555         0.104492      0.097754     -0.038735
      1.23416      4.80955      5.95555         0.104492     -0.097754     -0.038735
      2.60364      8.02780      3.31375         0.119466      0.000000     -0.121425
      3.81552      8.02780      2.27893         0.102859      0.000000      0.094066
      5.39907      8.02780     11.04971        -0.146506      0.000000     -0.010866
      6.14028      8.02780      9.66303         0.033356      0.000000     -0.091905
      5.97731      0.00000      7.25433        -0.073850      0.000000     -0.018974
      0.76328      0.00000     10.95874        -0.232622      0.000000      0.038847
      5.65263      0.00000      8.97146         0.024138      0.000000      0.147134
      1.41494      0.00000      9.55183         0.019057      0.000000     -0.070504
      1.58864      2.49678      4.13914         0.024161      0.002545     -0.058883
      1.58864     13.55882      4.13914         0.024161     -0.002545     -0.058883
      0.76764      1.91460      2.89296         0.123057     -0.101776     -0.068315
      0.76764     14.14100      2.89296         0.123057      0.101776     -0.068315
      4.77462     13.66177     10.63306        -0.080594     -0.186003      0.033223
      4.77462      2.39383     10.63306        -0.080594      0.186003      0.033223
      6.08444     14.39685     10.23619         0.199495     -0.101654      0.019049
      6.08444      1.65875     10.23619         0.199495      0.101654      0.019049
      9.32931     10.36216     10.26146        -0.141434      0.066326      0.094297
      9.32931      5.69344     10.26146        -0.141434     -0.066326      0.094297
      1.11902      9.66049     10.17532         0.259989     -0.069454      0.083187
      1.11902      6.39511     10.17532         0.259989      0.069454      0.083187
      7.60595      1.99341      3.12685         0.084413     -0.012401      0.038607
      7.60595     14.06219      3.12685         0.084413      0.012401      0.038607
      7.07715      3.12371      2.16147         0.039589     -0.087808      0.192494
      7.07715     12.93189      2.16147         0.039589      0.087808      0.192494
      6.03889      0.00000      5.24970        -0.017986      0.000000      0.093975
      4.52201      0.00000      6.04279         0.008465      0.000000      0.167758
 -----------------------------------------------------------------------------------
    total drift:                                0.013680      0.000000      0.012659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.2905399975 eV

  energy  without entropy=     -661.2016944971  energy(sigma->0) =     -661.24611725
 
 d Force = 0.1141984E+00[ 0.747E-01, 0.154E+00]  d Energy = 0.1148225E+00-0.624E-03
 d Force = 0.2003290E+03[ 0.201E+03, 0.200E+03]  d Ewald  = 0.2003294E+03-0.341E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.114823  1 .order   -0.114198   -0.153694   -0.074703
  (g-gl).g = 0.459E+00      g.g   = 0.482E+00  gl.gl    = 0.415E+00
 g(Force)  = 0.482E+00   g(Stress)= 0.000E+00 ortho     = 0.186E-01
 gamma     =   1.10508
 trial     =   0.30606
 opt step  =   0.59551  (harmonic =   0.59551) maximal distance =0.04679992
 next E    =  -661.325240   (d E  =  -0.14952)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3041100E-01  (-0.4199161E+01)
 number of electron     559.9999821 magnetization 
 augmentation part       34.4863619 magnetization 

  free energy =  -0.651929904957E+03  energy without entropy=  -0.651847338972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8739430E+00  (-0.1168601E+01)
 number of electron     559.9999816 magnetization 
 augmentation part       34.3593565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1938
  0.1938

  free energy =  -0.652803847943E+03  energy without entropy=  -0.652753947194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) : 0.3044792E+00  (-0.8863802E+00)
 number of electron     559.9999822 magnetization 
 augmentation part       34.9666273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1947
  0.2293  0.1601

  free energy =  -0.652499368778E+03  energy without entropy=  -0.652460667589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4895572E+00  (-0.1566360E+00)
 number of electron     559.9999820 magnetization 
 augmentation part       34.6190190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4215
  0.7842  0.3314  0.1489

  free energy =  -0.652009811544E+03  energy without entropy=  -0.651929110316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9611227E-01  (-0.1483000E+00)
 number of electron     559.9999821 magnetization 
 augmentation part       34.2417606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4121
  0.9782  0.2619  0.2619  0.1463

  free energy =  -0.652105923817E+03  energy without entropy=  -0.652046311602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1010953E+00  (-0.1149270E+00)
 number of electron     559.9999820 magnetization 
 augmentation part       34.5736015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4918
  1.1458  0.6922  0.2379  0.2379  0.1450

  free energy =  -0.652004828498E+03  energy without entropy=  -0.651923045840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.7284315E-03  (-0.1010040E-01)
 number of electron     559.9999821 magnetization 
 augmentation part       34.5207901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5266
  1.3767  0.8347  0.2613  0.2613  0.1442  0.2814

  free energy =  -0.652005556930E+03  energy without entropy=  -0.651916875036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.9817059E-02  (-0.1090618E-01)
 number of electron     559.9999821 magnetization 
 augmentation part       34.4103707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6296
  1.8322  0.8629  0.8629  0.2384  0.2384  0.1443  0.2281

  free energy =  -0.652015373989E+03  energy without entropy=  -0.651930656879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1228488E-01  (-0.1539934E-01)
 number of electron     559.9999821 magnetization 
 augmentation part       34.5661883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6892
  2.2964  0.9866  0.7781  0.6131  0.2377  0.2377  0.1442  0.2203

  free energy =  -0.652003089112E+03  energy without entropy=  -0.651916555783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.6257814E-02  (-0.9262221E-02)
 number of electron     559.9999820 magnetization 
 augmentation part       34.4328128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6989
  2.3201  1.0333  1.0333  0.6701  0.3922  0.2382  0.2382  0.1442  0.2203

  free energy =  -0.652009346926E+03  energy without entropy=  -0.651921508050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.6720216E-02  (-0.2219610E-02)
 number of electron     559.9999821 magnetization 
 augmentation part       34.5214913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7094
  2.3819  1.3041  1.0601  0.5504  0.5504  0.4067  0.2379  0.2379  0.1442  0.2205

  free energy =  -0.652002626710E+03  energy without entropy=  -0.651914612204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1873660E-03  (-0.9011984E-03)
 number of electron     559.9999821 magnetization 
 augmentation part       34.5214913 magnetization 

  free energy =  -0.652002439344E+03  energy without entropy=  -0.651913829355E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3887       2 -39.2043       3 -38.6260       4 -38.6260       5 -39.1778
       6 -37.3517       7 -37.4541       8 -37.4541       9 -42.2390      10 -42.2390
      11 -45.3814      12 -45.3814      13 -45.1169      14 -45.1987      15 -45.4258
      16 -45.4258      17-100.5292      18-100.5292      19-100.4660      20-100.4660
      21 -96.4690      22 -96.4690      23 -96.3488      24 -96.3488      25 -97.7816
      26 -97.8859      27 -97.5225      28 -97.5225      29 -97.0836      30 -95.6048
      31 -96.1112      32 -96.1112      33 -80.2339      34 -80.2339      35 -80.3378
      36 -80.3378      37 -80.2299      38 -80.2299      39 -80.3180      40 -80.3180
      41 -80.2493      42 -80.2493      43 -80.3208      44 -80.3208      45 -79.7213
      46 -79.7213      47 -79.6020      48 -79.6020      49 -80.3602      50 -78.6382
      51 -78.6382      52 -80.4879      53 -80.4879      54 -81.1855      55 -81.1855
      56 -79.1703      57 -79.1703      58 -77.5393      59 -76.2442      60 -76.2442
      61 -76.3188      62 -76.3188      63 -76.3648      64 -76.3648      65 -76.3263
      66 -76.3263      67 -76.1894      68 -76.1894      69 -76.5187      70 -76.5187
      71 -76.5720      72 -76.5720      73 -76.1226      74 -76.1226      75 -81.7098
      76 -79.5007      77 -81.8938      78 -78.3806      79 -78.3806      80 -81.9724
      81 -81.9724      82 -81.8095      83 -81.8095      84 -77.6178      85 -77.6178
      86 -79.7417      87 -42.7890      88 -44.2454      89 -41.1261      90 -41.1261
      91 -42.7110      92 -42.7110      93 -42.7426      94 -42.7426      95 -44.0673
      96 -44.0673      97 -44.4591      98 -44.4591      99 -44.3492     100 -44.3492
     101 -42.5459     102 -42.5459     103 -43.3197     104 -43.3197     105 -41.6366
     106 -41.4795     107 -45.4302     108 -45.2243     109 -41.5429     110 -45.5783
     111 -43.8819     112 -45.4934     113 -42.2090     114 -42.2090     115 -41.2512
     116 -41.2512     117 -45.5362     118 -45.5362     119 -44.9757     120 -44.9757
     121 -45.4147     122 -45.4147     123 -44.6981     124 -44.6981     125 -41.5334
     126 -41.5334     127 -39.7948     128 -39.7948     129 -41.6134     130 -43.1330
 
 
 
 E-fermi :  -2.3318     XC(G=0):  -4.1511     alpha+bet : -3.1975

 Fermi energy:        -2.3317695764

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9409      2.00000
      2     -31.9092      2.00000
      3     -31.3726      2.00000
      4     -31.3725      2.00000
      5     -30.2009      2.00000
      6     -30.2005      2.00000
      7     -30.1382      2.00000
      8     -30.1018      2.00000
      9     -29.0032      2.00000
     10     -28.9971      2.00000
     11     -28.9674      2.00000
     12     -28.9615      2.00000
     13     -26.5098      2.00000
     14     -26.4887      2.00000
     15     -26.4854      2.00000
     16     -26.3205      2.00000
     17     -26.3173      2.00000
     18     -26.2980      2.00000
     19     -25.8064      2.00000
     20     -25.8014      2.00000
     21     -25.1201      2.00000
     22     -25.1184      2.00000
     23     -24.9819      2.00000
     24     -24.9816      2.00000
     25     -24.9560      2.00000
     26     -24.9543      2.00000
     27     -24.9252      2.00000
     28     -24.8954      2.00000
     29     -24.8945      2.00000
     30     -24.8578      2.00000
     31     -24.8052      2.00000
     32     -24.7965      2.00000
     33     -24.7921      2.00000
     34     -24.7421      2.00000
     35     -24.7404      2.00000
     36     -24.6714      2.00000
     37     -24.6466      2.00000
     38     -24.6327      2.00000
     39     -24.6020      2.00000
     40     -24.4496      2.00000
     41     -23.9202      2.00000
     42     -23.9170      2.00000
     43     -23.4388      2.00000
     44     -23.2131      2.00000
     45     -23.2122      2.00000
     46     -22.9734      2.00000
     47     -22.9709      2.00000
     48     -22.2700      2.00000
     49     -22.2570      2.00000
     50     -22.2536      2.00000
     51     -20.9367      2.00000
     52     -20.9299      2.00000
     53     -20.8526      2.00000
     54     -20.8312      2.00000
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    286      -0.9727      0.00000
    287       0.1824      0.00000
    288       0.1903      0.00000
    289       0.4284      0.00000
    290       0.4645      0.00000
    291       0.4928      0.00000
    292       0.5120      0.00000
    293       0.6356      0.00000
    294       0.7143      0.00000
    295       1.0333      0.00000
    296       1.0935      0.00000
    297       1.2007      0.00000
    298       1.2946      0.00000
    299       1.3161      0.00000
    300       1.4364      0.00000
    301       1.5787      0.00000
    302       1.7093      0.00000
    303       1.7262      0.00000
    304       1.8153      0.00000
    305       1.8651      0.00000
    306       2.0220      0.00000
    307       2.0357      0.00000
    308       2.1160      0.00000
    309       2.1612      0.00000
    310       2.2401      0.00000
    311       2.2488      0.00000
    312       2.3082      0.00000
    313       2.3335      0.00000
    314       2.3881      0.00000
    315       2.4730      0.00000
    316       2.4885      0.00000
    317       2.5715      0.00000
    318       2.6395      0.00000
    319       2.6448      0.00000
    320       2.7326      0.00000
    321       2.7405      0.00000
    322       2.7620      0.00000
    323       2.7665      0.00000
    324       2.7995      0.00000
    325       2.8445      0.00000
    326       2.8699      0.00000
    327       2.9288      0.00000
    328       2.9895      0.00000
    329       3.0539      0.00000
    330       3.1407      0.00000
    331       3.1894      0.00000
    332       3.2318      0.00000
    333       3.2399      0.00000
    334       3.2738      0.00000
    335       3.2991      0.00000
    336       3.3070      0.00000
    337       3.3557      0.00000
    338       3.3888      0.00000
    339       3.4603      0.00000
    340       3.4964      0.00000
    341       3.5106      0.00000
    342       3.5220      0.00000
    343       3.5577      0.00000
    344       3.6167      0.00000
    345       3.6362      0.00000
    346       3.6542      0.00000
    347       3.7285      0.00000
    348       3.7506      0.00000
    349       3.8271      0.00000
    350       3.8779      0.00000
    351       3.9195      0.00000
    352       3.9432      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.671  -0.292  -0.000  -0.007   0.000  -0.000  -0.007  -0.000
 -0.292  -1.867  -0.000  -0.010   0.001  -0.000  -0.010   0.001
 -0.000  -0.000 -17.286   0.000  -0.000 -17.021   0.000  -0.000
 -0.007  -0.010   0.000 -17.296  -0.005   0.000 -17.030  -0.005
  0.000   0.001  -0.000  -0.005 -17.296  -0.000  -0.005 -17.030
 -0.000  -0.000 -17.021   0.000  -0.000 -16.753   0.000  -0.000
 -0.007  -0.010   0.000 -17.030  -0.005   0.000 -16.762  -0.005
 -0.000   0.001  -0.000  -0.005 -17.030  -0.000  -0.005 -16.762
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.009  -0.000   0.000  -0.008  -0.000   0.000
 -0.002  -0.000   0.000  -0.011  -0.000   0.000  -0.011  -0.000
 -0.004  -0.001   0.000   0.000  -0.009   0.000   0.000  -0.009
 -0.004  -0.001   0.000  -0.000   0.000   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.161   0.019   0.000   0.164  -0.019   0.000   0.000   0.001   0.003   0.003
 -0.003   0.281   0.000   0.388  -0.055   0.000  -0.293   0.043   0.000   0.000  -0.000  -0.021  -0.015
  0.000   0.000   4.245   0.000   0.000  -2.186   0.000   0.000  -0.040   0.092   0.000   0.000   0.000
 -0.161   0.388   0.000   3.467  -0.699   0.000  -1.527   0.628   0.000   0.000   0.105  -0.058  -0.035
  0.019  -0.055   0.000  -0.699   3.171   0.000   0.627  -1.235   0.000   0.000  -0.028   0.019   0.038
  0.000   0.000  -2.186   0.000   0.000   2.142   0.000   0.000   0.034  -0.069   0.000   0.000   0.000
  0.164  -0.293   0.000  -1.527   0.627   0.000   1.596  -0.559   0.000   0.000  -0.075   0.051   0.031
 -0.019   0.043   0.000   0.628  -1.235   0.000  -0.559   1.310   0.000   0.000   0.026  -0.003  -0.034
  0.000   0.000  -0.040   0.000   0.000   0.034   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.092   0.000   0.000  -0.069   0.000   0.000  -0.004   0.014   0.000   0.000   0.000
  0.001  -0.000   0.000   0.105  -0.028   0.000  -0.075   0.026   0.000   0.000   0.007  -0.003  -0.000
  0.003  -0.021   0.000  -0.058   0.019   0.000   0.051  -0.003   0.000   0.000  -0.003   0.005  -0.000
  0.003  -0.015   0.000  -0.035   0.038   0.000   0.031  -0.034   0.000   0.000  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193465
  Edisp (eV):   -9.32627

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  109103.86046108778.72875************    -0.00000    -0.00000   309.61100
  Hartree118181.96467118150.92380************     0.00000    -0.00000   263.32233
  E(xc)   -2503.24855 -2505.20432 -2502.06677     0.00000    -0.00000     1.07313
  Local  ************************220127.68169    -0.00000     0.00000  -560.70266
  n-local  -661.74169  -667.01103  -676.08999     0.00000    -0.00000    -4.63693
  augment   149.07796   159.08098   159.84950    -0.00000     0.00000    -0.75844
  Kinetic 10151.66198 10292.45819 10258.68945    -0.00000     0.00000    -9.15218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.04920   -10.40904    -7.86066    -0.00000     0.00000    -0.04953
  -------------------------------------------------------------------------------------
  Total      12.45669    14.05857     3.43407     0.00000     0.00000    -1.29328
  in kB       5.41670     6.11326     1.49328     0.00000     0.00000    -0.56237
  external pressure =        4.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+03 0.692E-11 0.684E+03   -.124E+03 -.257E-11 -.688E+03   -.461E+00 0.000E+00 0.405E+01   -.122E+00 0.166E-11 0.132E+00
   -.788E+02 0.963E-12 0.828E+02   0.797E+02 -.278E-11 -.856E+02   -.763E+00 0.000E+00 0.280E+01   -.137E-02 0.763E-12 -.962E-01
   0.618E+02 -.551E+02 0.435E+02   -.622E+02 0.550E+02 -.475E+02   0.368E+00 0.690E-01 0.417E+01   -.298E-01 0.571E-01 -.211E+00
   0.618E+02 0.551E+02 0.435E+02   -.622E+02 -.550E+02 -.475E+02   0.368E+00 -.690E-01 0.417E+01   -.298E-01 -.571E-01 -.211E+00
   -.769E+02 0.283E-12 0.817E+02   0.772E+02 -.436E-11 -.846E+02   -.253E+00 0.000E+00 0.298E+01   0.131E-01 -.799E-12 -.158E+00
   0.899E+02 0.265E-11 0.669E+03   -.900E+02 -.561E-12 -.673E+03   -.500E-01 0.000E+00 0.419E+01   0.126E+00 -.698E-12 -.356E+00
   -.562E+02 -.803E+02 0.703E+03   0.563E+02 0.800E+02 -.707E+03   -.186E+00 0.482E+00 0.407E+01   0.200E+00 -.178E+00 -.106E+00
   -.562E+02 0.803E+02 0.703E+03   0.563E+02 -.800E+02 -.707E+03   -.186E+00 -.482E+00 0.407E+01   0.200E+00 0.178E+00 -.106E+00
   0.213E+01 -.355E+01 0.843E+02   -.182E+01 0.298E+01 -.865E+02   -.336E+00 0.745E+00 0.251E+01   -.606E-02 0.239E-01 -.330E-02
   0.213E+01 0.355E+01 0.843E+02   -.182E+01 -.298E+01 -.865E+02   -.336E+00 -.745E+00 0.251E+01   -.606E-02 -.239E-01 -.330E-02
   -.259E+01 0.353E+01 -.263E+03   0.258E+01 -.327E+01 0.262E+03   0.497E-01 -.219E+00 0.171E+01   0.111E-02 0.714E-02 -.140E-01
   -.259E+01 -.353E+01 -.263E+03   0.258E+01 0.327E+01 0.262E+03   0.497E-01 0.219E+00 0.171E+01   0.111E-02 -.714E-02 -.140E-01
   0.118E+02 -.452E-12 -.296E+03   -.127E+02 -.157E-11 0.294E+03   0.883E+00 0.000E+00 0.262E+01   0.886E-02 0.286E-12 -.167E-01
   0.226E+02 0.473E-12 -.295E+03   -.226E+02 -.175E-12 0.293E+03   -.777E-01 0.000E+00 0.206E+01   0.760E-02 -.150E-12 -.154E-01
   0.365E+01 -.223E+01 -.266E+03   -.396E+01 0.233E+01 0.263E+03   0.341E+00 -.162E+00 0.218E+01   -.167E-02 -.161E-02 -.155E-01
   0.365E+01 0.223E+01 -.266E+03   -.396E+01 -.233E+01 0.263E+03   0.341E+00 0.162E+00 0.218E+01   -.167E-02 0.161E-02 -.155E-01
   -.318E+01 0.104E+02 -.436E+03   0.327E+01 -.104E+02 0.429E+03   -.273E+00 0.121E+00 0.698E+01   0.345E-02 0.464E-02 -.811E-01
   -.318E+01 -.104E+02 -.436E+03   0.327E+01 0.104E+02 0.429E+03   -.273E+00 -.121E+00 0.698E+01   0.345E-02 -.464E-02 -.811E-01
   0.110E+01 -.168E+02 -.429E+03   -.657E-01 0.171E+02 0.423E+03   -.896E+00 -.292E+00 0.702E+01   0.680E-02 0.224E-01 -.731E-01
   0.110E+01 0.168E+02 -.429E+03   -.657E-01 -.171E+02 0.423E+03   -.896E+00 0.292E+00 0.702E+01   0.680E-02 -.224E-01 -.731E-01
   0.741E+01 -.337E+00 0.778E+03   -.787E+01 -.111E+01 -.785E+03   -.737E-01 0.167E+01 0.643E+01   0.538E-01 -.948E-01 0.109E+00
   0.741E+01 0.337E+00 0.778E+03   -.787E+01 0.111E+01 -.785E+03   -.737E-01 -.167E+01 0.643E+01   0.538E-01 0.948E-01 0.109E+00
   -.674E+00 0.149E+02 0.770E+03   -.833E+00 -.148E+02 -.772E+03   0.164E+01 -.215E+00 0.326E+01   -.194E-01 -.953E-01 -.239E+00
   -.674E+00 -.149E+02 0.770E+03   -.833E+00 0.148E+02 -.772E+03   0.164E+01 0.215E+00 0.326E+01   -.194E-01 0.953E-01 -.239E+00
   0.831E+02 0.324E-12 0.116E+02   -.834E+02 -.131E-11 -.122E+02   0.312E+00 0.000E+00 0.783E+00   0.229E-01 0.382E-12 -.526E-01
   -.862E+02 0.258E-11 -.440E+03   0.864E+02 -.538E-11 0.439E+03   -.541E-01 0.000E+00 0.750E+00   -.113E-01 -.829E-13 -.615E-01
   -.341E+02 -.846E+02 -.188E+03   0.345E+02 0.849E+02 0.187E+03   -.421E+00 -.319E+00 0.109E+01   0.148E-01 0.178E-01 -.128E+00
   -.341E+02 0.846E+02 -.188E+03   0.345E+02 -.849E+02 0.187E+03   -.421E+00 0.319E+00 0.109E+01   0.148E-01 -.178E-01 -.128E+00
   -.258E+02 -.669E-12 0.416E+03   0.263E+02 -.206E-11 -.418E+03   -.325E+00 0.000E+00 0.174E+01   -.670E-01 -.924E-12 -.177E+00
   0.562E+02 0.149E-11 0.832E+03   -.566E+02 -.586E-12 -.834E+03   0.308E+00 0.000E+00 0.195E+01   0.658E-01 -.785E-12 -.832E-01
   0.143E+02 -.915E+02 0.582E+03   -.146E+02 0.915E+02 -.583E+03   0.294E+00 0.245E+00 0.170E+01   -.688E-01 -.996E-01 -.710E-01
   0.143E+02 0.915E+02 0.582E+03   -.146E+02 -.915E+02 -.583E+03   0.294E+00 -.245E+00 0.170E+01   -.688E-01 0.996E-01 -.710E-01
   -.636E+02 -.229E+03 -.691E+03   0.695E+02 0.264E+03 0.706E+03   -.587E+01 -.350E+02 -.152E+02   -.442E-02 0.848E-02 -.583E-01
   -.636E+02 0.229E+03 -.691E+03   0.695E+02 -.264E+03 0.706E+03   -.587E+01 0.350E+02 -.152E+02   -.442E-02 -.848E-02 -.583E-01
   -.754E+02 0.231E+03 -.678E+03   0.824E+02 -.266E+03 0.693E+03   -.686E+01 0.345E+02 -.146E+02   -.373E-02 0.160E-01 -.563E-01
   -.754E+02 -.231E+03 -.678E+03   0.824E+02 0.266E+03 0.693E+03   -.686E+01 -.345E+02 -.146E+02   -.373E-02 -.160E-01 -.563E-01
   0.250E+03 -.150E+02 -.536E+03   -.290E+03 0.244E+02 0.537E+03   0.398E+02 -.956E+01 -.140E+01   -.803E-02 -.366E-03 -.942E-01
   0.250E+03 0.150E+02 -.536E+03   -.290E+03 -.244E+02 0.537E+03   0.398E+02 0.956E+01 -.140E+01   -.803E-02 0.366E-03 -.942E-01
   -.103E+03 -.170E+03 -.661E+03   0.123E+03 0.198E+03 0.675E+03   -.196E+02 -.273E+02 -.134E+02   0.172E-01 -.709E-02 -.760E-01
   -.103E+03 0.170E+03 -.661E+03   0.123E+03 -.198E+03 0.675E+03   -.196E+02 0.273E+02 -.134E+02   0.172E-01 0.709E-02 -.760E-01
   -.974E+02 0.166E+03 -.652E+03   0.118E+03 -.195E+03 0.665E+03   -.203E+02 0.286E+02 -.129E+02   0.111E-01 0.204E-01 -.677E-01
   -.974E+02 -.166E+03 -.652E+03   0.118E+03 0.195E+03 0.665E+03   -.203E+02 -.286E+02 -.129E+02   0.111E-01 -.204E-01 -.677E-01
   0.235E+03 0.152E+02 -.560E+03   -.273E+03 -.252E+02 0.565E+03   0.379E+02 0.103E+02 -.433E+01   0.102E-01 0.242E-01 -.776E-01
   0.235E+03 -.152E+02 -.560E+03   -.273E+03 0.252E+02 0.565E+03   0.379E+02 -.103E+02 -.433E+01   0.102E-01 -.242E-01 -.776E-01
   -.484E+02 -.366E+02 0.100E+03   0.570E+02 0.398E+02 -.153E+03   -.833E+01 -.332E+01 0.521E+02   0.384E-02 0.243E-01 -.914E-01
   -.484E+02 0.366E+02 0.100E+03   0.570E+02 -.398E+02 -.153E+03   -.833E+01 0.332E+01 0.521E+02   0.384E-02 -.243E-01 -.914E-01
   -.319E+02 0.620E-01 0.128E+03   0.400E+02 -.442E+00 -.181E+03   -.800E+01 0.503E+00 0.534E+02   0.134E-01 0.311E-01 -.901E-01
   -.319E+02 -.620E-01 0.128E+03   0.400E+02 0.442E+00 -.181E+03   -.800E+01 -.503E+00 0.534E+02   0.134E-01 -.311E-01 -.901E-01
   0.802E+02 0.390E-12 -.662E+03   -.538E+02 -.905E-12 0.673E+03   -.265E+02 0.000E+00 -.103E+02   -.633E-02 -.546E-12 -.112E+00
   -.393E+01 0.703E+02 -.227E+02   0.640E+01 -.338E+02 0.278E+02   -.246E+01 -.366E+02 -.522E+01   -.248E-01 0.387E-01 -.530E-01
   -.393E+01 -.703E+02 -.227E+02   0.640E+01 0.338E+02 0.278E+02   -.246E+01 0.366E+02 -.522E+01   -.248E-01 -.387E-01 -.530E-01
   -.109E+03 -.312E+02 -.802E+03   0.127E+03 0.190E+02 0.829E+03   -.182E+02 0.122E+02 -.272E+02   0.493E-04 -.346E-02 -.419E-01
   -.109E+03 0.312E+02 -.802E+03   0.127E+03 -.190E+02 0.829E+03   -.182E+02 -.122E+02 -.272E+02   0.493E-04 0.346E-02 -.419E-01
   -.706E+02 0.142E+02 -.792E+03   0.719E+02 0.542E+01 0.820E+03   -.142E+01 -.198E+02 -.286E+02   -.608E-02 0.208E-01 -.356E-01
   -.706E+02 -.142E+02 -.792E+03   0.719E+02 -.542E+01 0.820E+03   -.142E+01 0.198E+02 -.286E+02   -.608E-02 -.208E-01 -.356E-01
   0.155E+02 0.296E+02 0.365E+00   -.351E+02 -.812E+01 -.244E+02   0.195E+02 -.217E+02 0.239E+02   0.174E-01 0.305E-01 -.513E-01
   0.155E+02 -.296E+02 0.365E+00   -.351E+02 0.812E+01 -.244E+02   0.195E+02 0.217E+02 0.239E+02   0.174E-01 -.305E-01 -.513E-01
   -.156E+02 0.946E-12 0.652E+03   -.148E+02 -.187E-12 -.687E+03   0.302E+02 0.000E+00 0.353E+02   0.794E-01 0.707E-12 -.156E-02
   0.939E+02 -.227E+03 0.993E+03   -.115E+03 0.266E+03 -.102E+04   0.211E+02 -.387E+02 0.237E+02   0.118E+00 -.250E+00 0.244E-01
   0.939E+02 0.227E+03 0.993E+03   -.115E+03 -.266E+03 -.102E+04   0.211E+02 0.387E+02 0.237E+02   0.118E+00 0.250E+00 0.244E-01
   0.118E+03 0.262E+03 0.910E+03   -.144E+03 -.303E+03 -.921E+03   0.260E+02 0.415E+02 0.117E+02   -.120E+00 -.218E+00 -.565E-04
   0.118E+03 -.262E+03 0.910E+03   -.144E+03 0.303E+03 -.921E+03   0.260E+02 -.415E+02 0.117E+02   -.120E+00 0.218E+00 -.565E-04
   -.244E+03 0.167E+02 0.981E+03   0.289E+03 -.216E+02 -.100E+04   -.454E+02 0.511E+01 0.209E+02   0.217E+00 -.126E+00 -.191E-01
   -.244E+03 -.167E+02 0.981E+03   0.289E+03 0.216E+02 -.100E+04   -.454E+02 -.511E+01 0.209E+02   0.217E+00 0.126E+00 -.191E-01
   0.146E+03 -.189E+03 0.994E+03   -.167E+03 0.226E+03 -.102E+04   0.216E+02 -.377E+02 0.240E+02   -.939E-01 -.108E-01 -.288E-01
   0.146E+03 0.189E+03 0.994E+03   -.167E+03 -.226E+03 -.102E+04   0.216E+02 0.377E+02 0.240E+02   -.939E-01 0.108E-01 -.288E-01
   0.806E+02 0.225E+03 0.101E+04   -.930E+02 -.265E+03 -.104E+04   0.122E+02 0.403E+02 0.267E+02   0.646E-01 0.403E-01 0.470E-01
   0.806E+02 -.225E+03 0.101E+04   -.930E+02 0.265E+03 -.104E+04   0.122E+02 -.403E+02 0.267E+02   0.646E-01 -.403E-01 0.470E-01
   -.244E+03 0.143E+02 0.880E+03   0.286E+03 -.104E+02 -.894E+03   -.416E+02 -.379E+01 0.144E+02   -.271E+00 -.139E+00 -.369E-01
   -.244E+03 -.143E+02 0.880E+03   0.286E+03 0.104E+02 -.894E+03   -.416E+02 0.379E+01 0.144E+02   -.271E+00 0.139E+00 -.369E-01
   -.404E+00 -.797E+02 0.297E+03   0.427E+01 0.924E+02 -.268E+03   -.380E+01 -.124E+02 -.296E+02   0.226E-01 -.501E-01 0.121E+00
   -.404E+00 0.797E+02 0.297E+03   0.427E+01 -.924E+02 -.268E+03   -.380E+01 0.124E+02 -.296E+02   0.226E-01 0.501E-01 0.121E+00
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 -----------------------------------------------------------------------------------------------
   -.172E+01 0.622E-10 -.261E+03   0.114E-12 -.233E-12 -.394E-12   0.157E+01 0.000E+00 0.267E+03   0.171E+00 0.389E-12 -.561E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.12111      8.02780      2.42280        -0.082121      0.000000     -0.044390
      4.82014      8.02780      5.09654         0.070296      0.000000      0.052239
      5.52907     12.92500      4.78100        -0.033146      0.029579     -0.029100
      5.52907      3.13060      4.78100        -0.033146     -0.029579     -0.029100
      0.17651      0.00000      5.05147         0.076444      0.000000     -0.044253
      3.68928      0.00000      2.55582        -0.002481      0.000000     -0.105434
      2.78474      5.11266      2.60783        -0.009430     -0.020978     -0.037638
      2.78474     10.94294      2.60783        -0.009430      0.020978     -0.037638
      9.02326     11.92873      3.76150        -0.043112      0.206818      0.277686
      9.02326      4.12687      3.76150        -0.043112     -0.206818      0.277686
      1.17730     11.80670      8.61979         0.041567      0.009663     -0.041596
      1.17730      4.24890      8.61979         0.041567     -0.009663     -0.041596
      8.31422      0.00000      8.90058        -0.062890      0.000000      0.031034
      3.51085      8.02780      8.87416        -0.098936      0.000000      0.086130
      6.00738     12.31959      8.65809         0.040292     -0.060280     -0.115875
      6.00738      3.73601      8.65809         0.040292      0.060280     -0.115875
      8.46598     13.39700      7.15217        -0.169689      0.122648      0.451012
      8.46598      2.65860      7.15217        -0.169689     -0.122648      0.451012
      3.73378     10.71149      7.17992         0.145219     -0.012924      0.319298
      3.73378      5.34411      7.17992         0.145219      0.012924      0.319298
      9.47872      5.36434      1.03889        -0.481639      0.128682     -0.184281
      9.47872     10.69126      1.03889        -0.481639     -0.128682     -0.184281
      4.67603      2.77975      1.17848         0.123793     -0.177067      0.309546
      4.67603     13.27585      1.17848         0.123793      0.177067      0.309546
      1.53798      8.02780      5.19985         0.016016      0.000000      0.102555
      7.65127      8.02780      7.04455         0.115623      0.000000      0.169098
      2.79562     14.23159      5.91933        -0.028120     -0.041255      0.138056
      2.79562      1.82401      5.91933        -0.028120      0.041255      0.138056
      6.87909      0.00000      3.76686        -0.004692      0.000000      0.030181
      0.68992      0.00000      2.15140        -0.094247      0.000000      0.139684
      5.71164      6.07928      3.02482        -0.031411      0.039156      0.047868
      5.71164      9.97632      3.02482        -0.031411     -0.039156      0.047868
      4.29925     11.91425      7.87874         0.069770      0.092815      0.051232
      4.29925      4.14135      7.87874         0.069770     -0.092815      0.051232
      9.03229     12.17827      7.83037         0.088894     -0.243464     -0.000740
      9.03229      3.87733      7.83037         0.088894      0.243464     -0.000740
      7.00685     13.43332      7.46876         0.065726     -0.167721     -0.113853
      7.00685      2.62228      7.46876         0.065726      0.167721     -0.113853
      9.10074     14.58117      7.86048        -0.021131      0.091245     -0.045987
      9.10074      1.47443      7.86048        -0.021131     -0.091245     -0.045987
      4.36625      9.50262      7.83835        -0.014838     -0.176534      0.051329
      4.36625      6.55298      7.83835        -0.014838      0.176534      0.051329
      2.28105     10.67249      7.52929        -0.237424      0.249086     -0.042230
      2.28105      5.38311      7.52929        -0.237424     -0.249086     -0.042230
      8.70394     13.46878      5.74280         0.181116     -0.022304     -0.265584
      8.70394      2.58682      5.74280         0.181116      0.022304     -0.265584
      3.96329     10.69913      5.76405         0.025965      0.159539     -0.191405
      3.96329      5.35647      5.76405         0.025965     -0.159539     -0.191405
      1.66240      8.02780      8.11521        -0.210096      0.000000      0.233022
      7.53967     10.88896      5.02807         0.017600     -0.056159     -0.119564
      7.53967      5.16664      5.02807         0.017600      0.056159     -0.119564
      1.93329     13.65676      8.62481         0.035718      0.115825     -0.023190
      1.93329      2.39884      8.62481         0.035718     -0.115825     -0.023190
      6.81101     10.47487      8.64320        -0.089294     -0.070219      0.023723
      6.81101      5.58073      8.64320        -0.089294      0.070219      0.023723
      0.75539     11.02519      5.13715        -0.037952     -0.111633     -0.161910
      0.75539      5.03041      5.13715        -0.037952      0.111633     -0.161910
      2.84428      8.02780      2.36372        -0.190717      0.000000     -0.013815
      4.02126      3.94543      0.58517        -0.260188      0.443453     -0.283273
      4.02126     12.11017      0.58517        -0.260188     -0.443453     -0.283273
      8.70800      4.13795      0.78982         0.029477     -0.083027      0.125853
      8.70800     11.91765      0.78982         0.029477      0.083027      0.125853
      1.24799      5.21875      0.55008         0.265026      0.076526      0.009713
      1.24799     10.83685      0.55008         0.265026     -0.076526      0.009713
      8.81685      6.53739      0.44105         0.093271     -0.192552      0.199494
      8.81685      9.51821      0.44105         0.093271      0.192552      0.199494
      4.28782      1.53941      0.48911        -0.112752     -0.178303     -0.159242
      4.28782     14.51619      0.48911        -0.112752      0.178303     -0.159242
      6.15521      2.94036      1.02973         0.170062      0.040995     -0.019743
      6.15521     13.11524      1.02973         0.170062     -0.040995     -0.019743
      9.52913      5.58087      2.60539         0.082547      0.242551     -0.729266
      9.52913     10.47473      2.60539         0.082547     -0.242551     -0.729266
      4.30092      2.67666      2.64963         0.066606      0.048978     -0.181721
      4.30092     13.37894      2.64963         0.066606     -0.048978     -0.181721
      5.24772      8.02780     10.08683         0.033006      0.000000      0.112672
      6.43745      0.00000      8.40512        -0.571812      0.000000      0.491816
      0.53988      0.00000     10.01481        -0.029710      0.000000      0.206850
      0.87104      2.70424      3.50517        -0.091558      0.102660     -0.111560
      0.87104     13.35136      3.50517        -0.091558     -0.102660     -0.111560
      5.68486     13.47883     10.29075        -0.071223      0.013546     -0.111147
      5.68486      2.57677     10.29075        -0.071223     -0.013546     -0.111147
      0.68731     10.56665     10.15047        -0.082083      0.123299     -0.180479
      0.68731      5.48895     10.15047        -0.082083     -0.123299     -0.180479
      7.57617      2.96970      3.07661        -0.065621      0.028107     -0.008463
      7.57617     13.08590      3.07661        -0.065621     -0.028107     -0.008463
      5.49799      0.00000      6.18153        -0.242046      0.000000     -0.153567
      1.56473      8.02780      7.09231        -0.097306      0.000000     -0.118354
      0.76437      8.02780      8.50842         0.196073      0.000000     -0.159265
      6.86338     10.52116      4.32732         0.032318      0.090641      0.016457
      6.86338      5.53444      4.32732         0.032318     -0.090641      0.016457
      7.87327     10.07773      5.45504         0.134265      0.026431      0.099653
      7.87327      5.97787      5.45504         0.134265     -0.026431      0.099653
      2.43961     13.83900      7.72320        -0.097717     -0.115635      0.059113
      2.43961      2.21660      7.72320        -0.097717      0.115635      0.059113
      1.11365     14.19928      8.46235         0.010299     -0.104102      0.008690
      1.11365      1.85632      8.46235         0.010299      0.104102      0.008690
      7.56434     10.17965      8.07633         0.011115      0.118029      0.026727
      7.56434      5.87595      8.07633         0.011115     -0.118029      0.026727
      6.09831      9.85382      8.32788        -0.164832      0.104014      0.092258
      6.09831      6.20178      8.32788        -0.164832     -0.104014      0.092258
      0.90874     10.05486      5.02600        -0.000924     -0.053732     -0.100088
      0.90874      6.00074      5.02600        -0.000924      0.053732     -0.100088
      1.23952     11.24713      5.94424         0.154000      0.116251      0.049583
      1.23952      4.80847      5.94424         0.154000     -0.116251      0.049583
      2.60622      8.02780      3.31539         0.131366      0.000000     -0.151395
      3.81489      8.02780      2.27507         0.157976      0.000000      0.099054
      5.38928      8.02780     11.05130        -0.132990      0.000000     -0.043068
      6.13340      8.02780      9.66234         0.038955      0.000000     -0.075081
      5.97062      0.00000      7.25457        -0.050608      0.000000     -0.013221
      0.74845      0.00000     10.96728        -0.207802      0.000000      0.044608
      5.64487      0.00000      8.98620         0.429348      0.000000     -0.149394
      1.40839      0.00000      9.56133         0.052798      0.000000     -0.064023
      1.59035      2.50000      4.13679         0.068325      0.007896     -0.009925
      1.59035     13.55560      4.13679         0.068325     -0.007896     -0.009925
      0.77347      1.91226      2.89383         0.112129     -0.067576     -0.060908
      0.77347     14.14334      2.89383         0.112129      0.067576     -0.060908
      4.77958     13.64739     10.62838        -0.066286     -0.153341      0.045546
      4.77958      2.40821     10.62838        -0.066286      0.153341      0.045546
      6.09073     14.38962     10.24291         0.216532     -0.003444      0.024498
      6.09073      1.66598     10.24291         0.216532      0.003444      0.024498
      9.33540     10.37070     10.26182        -0.133427      0.053322      0.103173
      9.33540      5.68490     10.26182        -0.133427     -0.053322      0.103173
      1.12664      9.66837     10.17816         0.260002     -0.094176      0.095413
      1.12664      6.38723     10.17816         0.260002      0.094176      0.095413
      7.61655      1.99273      3.12774         0.077228     -0.081517      0.046465
      7.61655     14.06287      3.12774         0.077228      0.081517      0.046465
      7.07480      3.11815      2.16740         0.011445     -0.075434      0.144349
      7.07480     12.93745      2.16740         0.011445      0.075434      0.144349
      6.03263      0.00000      5.24982         0.039202      0.000000      0.135891
      4.51950      0.00000      6.04630         0.148337      0.000000      0.224490
 -----------------------------------------------------------------------------------
    total drift:                                0.019819      0.000000      0.054268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.3287046642 eV

  energy  without entropy=     -661.2400946758  energy(sigma->0) =     -661.28439967
 
 d Force = 0.3663043E-01[ 0.261E-02, 0.706E-01]  d Energy = 0.3816467E-01-0.153E-02
 d Force = 0.1903633E+03[ 0.191E+03, 0.190E+03]  d Ewald  = 0.1903637E+03-0.332E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6170463E-02  (-0.5962280E+01)
 number of electron     559.9999880 magnetization 
 augmentation part       34.3773299 magnetization 

  free energy =  -0.652008797173E+03  energy without entropy=  -0.651925309688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1151263E+01  (-0.1244602E+01)
 number of electron     559.9999884 magnetization 
 augmentation part       35.1032076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2559
  0.2559

  free energy =  -0.653160060320E+03  energy without entropy=  -0.653155194464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8693219E+00  (-0.5666265E+00)
 number of electron     559.9999884 magnetization 
 augmentation part       34.3887089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1844
  0.2729  0.0959

  free energy =  -0.652290738393E+03  energy without entropy=  -0.652227340291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1488282E+00  (-0.2267965E+00)
 number of electron     559.9999880 magnetization 
 augmentation part       34.6462570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3869
  0.7798  0.3053  0.0755

  free energy =  -0.652141910176E+03  energy without entropy=  -0.652067885025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1570398E-02  (-0.6692341E-01)
 number of electron     559.9999880 magnetization 
 augmentation part       34.4042150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4056
  0.8355  0.3558  0.3558  0.0754

  free energy =  -0.652143480574E+03  energy without entropy=  -0.652069243544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1513138E-01  (-0.4890661E-01)
 number of electron     559.9999882 magnetization 
 augmentation part       34.6053193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6058
  1.3663  1.0515  0.0754  0.2680  0.2680

  free energy =  -0.652128349192E+03  energy without entropy=  -0.652049815207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.6599187E-01  (-0.1197663E+00)
 number of electron     559.9999878 magnetization 
 augmentation part       34.2359985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5771
  1.5873  1.0275  0.2995  0.2995  0.0754  0.1731

  free energy =  -0.652194341061E+03  energy without entropy=  -0.652130339589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.7482506E-01  (-0.3550584E-01)
 number of electron     559.9999880 magnetization 
 augmentation part       34.4483699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6579
  2.2047  1.0152  0.5947  0.0754  0.2695  0.2229  0.2229

  free energy =  -0.652119515997E+03  energy without entropy=  -0.652036714549E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3478088E-02  (-0.3745492E-02)
 number of electron     559.9999880 magnetization 
 augmentation part       34.4219745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6864
  2.3646  0.9347  0.9347  0.5017  0.0754  0.2527  0.2527  0.1749

  free energy =  -0.652122994085E+03  energy without entropy=  -0.652034526443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.4617657E-02  (-0.4105377E-03)
 number of electron     559.9999880 magnetization 
 augmentation part       34.4696941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7165
  2.4444  0.9876  0.9876  0.8132  0.4507  0.0754  0.2543  0.2543  0.1807

  free energy =  -0.652118376427E+03  energy without entropy=  -0.652029698201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.7921820E-03  (-0.2242947E-03)
 number of electron     559.9999880 magnetization 
 augmentation part       34.4696941 magnetization 

  free energy =  -0.652117584245E+03  energy without entropy=  -0.652029399861E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4176       2 -39.2249       3 -38.6365       4 -38.6365       5 -39.1753
       6 -37.3924       7 -37.4651       8 -37.4651       9 -42.2859      10 -42.2859
      11 -45.3497      12 -45.3497      13 -45.1239      14 -45.1739      15 -45.4289
      16 -45.4289      17-100.5152      18-100.5152      19-100.4644      20-100.4644
      21 -96.4755      22 -96.4755      23 -96.3657      24 -96.3657      25 -97.7653
      26 -97.8978      27 -97.5218      28 -97.5218      29 -97.1085      30 -95.6522
      31 -96.1585      32 -96.1585      33 -80.2571      34 -80.2571      35 -80.3006
      36 -80.3006      37 -80.2391      38 -80.2391      39 -80.3096      40 -80.3096
      41 -80.2495      42 -80.2495      43 -80.3037      44 -80.3037      45 -79.6850
      46 -79.6850      47 -79.5758      48 -79.5758      49 -80.3531      50 -78.6370
      51 -78.6370      52 -80.5068      53 -80.5068      54 -81.1851      55 -81.1851
      56 -79.1464      57 -79.1464      58 -77.5630      59 -76.2279      60 -76.2279
      61 -76.3229      62 -76.3229      63 -76.3267      64 -76.3267      65 -76.3258
      66 -76.3258      67 -76.1863      68 -76.1863      69 -76.5182      70 -76.5182
      71 -76.6279      72 -76.6279      73 -76.1862      74 -76.1862      75 -81.6895
      76 -79.4876      77 -81.9102      78 -78.4018      79 -78.4018      80 -81.9875
      81 -81.9875      82 -81.7862      83 -81.7862      84 -77.6746      85 -77.6746
      86 -79.7865      87 -42.7939      88 -44.2769      89 -41.0994      90 -41.0994
      91 -42.7022      92 -42.7022      93 -42.7892      94 -42.7892      95 -44.0825
      96 -44.0825      97 -44.4366      98 -44.4366      99 -44.3076     100 -44.3076
     101 -42.5382     102 -42.5382     103 -43.2478     104 -43.2478     105 -41.6832
     106 -41.4545     107 -45.4425     108 -45.1899     109 -41.5591     110 -45.6324
     111 -43.9762     112 -45.4804     113 -42.2061     114 -42.2061     115 -41.2466
     116 -41.2466     117 -45.5411     118 -45.5411     119 -45.0091     120 -45.0091
     121 -45.3747     122 -45.3747     123 -44.5893     124 -44.5893     125 -41.5765
     126 -41.5765     127 -39.8732     128 -39.8732     129 -41.6389     130 -43.2038
 
 
 
 E-fermi :  -2.3245     XC(G=0):  -4.1615     alpha+bet : -3.1975

 Fermi energy:        -2.3244679001

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9610      2.00000
      2     -31.9074      2.00000
      3     -31.3832      2.00000
      4     -31.3831      2.00000
      5     -30.2117      2.00000
      6     -30.2113      2.00000
      7     -30.1668      2.00000
      8     -30.1413      2.00000
      9     -28.9580      2.00000
     10     -28.9517      2.00000
     11     -28.9420      2.00000
     12     -28.9359      2.00000
     13     -26.5220      2.00000
     14     -26.5009      2.00000
     15     -26.4976      2.00000
     16     -26.2773      2.00000
     17     -26.2632      2.00000
     18     -26.2603      2.00000
     19     -25.7840      2.00000
     20     -25.7793      2.00000
     21     -25.1340      2.00000
     22     -25.1330      2.00000
     23     -24.9656      2.00000
     24     -24.9652      2.00000
     25     -24.9226      2.00000
     26     -24.9171      2.00000
     27     -24.9153      2.00000
     28     -24.8412      2.00000
     29     -24.8405      2.00000
     30     -24.8314      2.00000
     31     -24.7865      2.00000
     32     -24.7857      2.00000
     33     -24.7783      2.00000
     34     -24.7330      2.00000
     35     -24.7329      2.00000
     36     -24.6481      2.00000
     37     -24.6326      2.00000
     38     -24.6091      2.00000
     39     -24.5859      2.00000
     40     -24.4920      2.00000
     41     -23.8822      2.00000
     42     -23.8789      2.00000
     43     -23.4689      2.00000
     44     -23.1916      2.00000
     45     -23.1907      2.00000
     46     -22.9796      2.00000
     47     -22.9769      2.00000
     48     -22.3217      2.00000
     49     -22.3184      2.00000
     50     -22.2884      2.00000
     51     -20.9073      2.00000
     52     -20.8806      2.00000
     53     -20.8120      2.00000
     54     -20.8090      2.00000
     55     -20.7521      2.00000
     56     -20.7465      2.00000
     57     -20.7269      2.00000
     58     -20.7253      2.00000
     59     -20.7037      2.00000
     60     -20.7020      2.00000
     61     -20.5894      2.00000
     62     -20.5813      2.00000
     63     -17.4385      2.00000
     64     -17.3382      2.00000
     65     -17.1959      2.00000
     66     -17.0901      2.00000
     67     -16.8926      2.00000
     68     -16.0503      2.00000
     69     -15.9849      2.00000
     70     -15.6930      2.00000
     71     -15.5194      2.00000
     72     -15.4639      2.00000
     73     -15.3848      2.00000
     74     -15.3396      2.00000
     75     -15.3325      2.00000
     76     -15.0673      2.00000
     77     -15.0067      2.00000
     78     -14.9860      2.00000
     79     -14.9801      2.00000
     80     -14.9483      2.00000
     81     -14.9109      2.00000
     82     -14.8999      2.00000
     83     -14.8491      2.00000
     84     -14.8187      2.00000
     85     -14.7681      2.00000
     86     -14.6596      2.00000
     87     -14.3309      2.00000
     88     -14.2030      2.00000
     89     -14.1706      2.00000
     90     -14.1623      2.00000
     91     -13.9473      2.00000
     92     -13.9167      2.00000
     93     -13.7693      2.00000
     94     -13.7621      2.00000
     95     -13.7575      2.00000
     96     -13.7565      2.00000
     97     -13.7300      2.00000
     98     -13.7169      2.00000
     99     -13.7073      2.00000
    100     -13.6858      2.00000
    101     -13.6622      2.00000
    102     -13.6542      2.00000
    103     -13.6460      2.00000
    104     -13.6362      2.00000
    105     -13.3103      2.00000
    106     -13.2685      2.00000
    107     -12.8799      2.00000
    108     -12.8225      2.00000
    109     -12.8097      2.00000
    110     -12.7308      2.00000
    111     -12.6678      2.00000
    112     -12.6419      2.00000
    113     -12.6048      2.00000
    114     -12.4915      2.00000
    115     -12.4027      2.00000
    116     -12.2790      2.00000
    117     -12.2261      2.00000
    118     -12.1883      2.00000
    119     -11.9261      2.00000
    120     -11.8308      2.00000
    121     -11.7719      2.00000
    122     -11.6229      2.00000
    123     -11.5961      2.00000
    124     -11.5260      2.00000
    125     -11.4783      2.00000
    126     -11.3951      2.00000
    127     -11.3601      2.00000
    128     -11.3398      2.00000
    129     -11.2850      2.00000
    130     -11.2623      2.00000
    131     -11.1437      2.00000
    132     -11.0397      2.00000
    133     -10.9597      2.00000
    134     -10.9320      2.00000
    135     -10.8638      2.00000
    136     -10.8538      2.00000
    137     -10.8199      2.00000
    138     -10.7577      2.00000
    139     -10.6497      2.00000
    140     -10.6396      2.00000
    141     -10.4501      2.00000
    142     -10.4366      2.00000
    143     -10.4008      2.00000
    144     -10.3551      2.00000
    145     -10.3514      2.00000
    146     -10.2700      2.00000
    147      -9.6872      2.00000
    148      -9.6555      2.00000
    149      -9.5584      2.00000
    150      -9.5572      2.00000
    151      -9.3861      2.00000
    152      -9.2955      2.00000
    153      -9.2715      2.00000
    154      -9.1778      2.00000
    155      -9.1474      2.00000
    156      -9.0558      2.00000
    157      -9.0485      2.00000
    158      -9.0186      2.00000
    159      -8.9235      2.00000
    160      -8.9152      2.00000
    161      -8.8116      2.00000
    162      -8.7351      2.00000
    163      -8.7340      2.00000
    164      -8.7066      2.00000
    165      -8.6719      2.00000
    166      -8.6688      2.00000
    167      -8.5864      2.00000
    168      -8.5266      2.00000
    169      -8.4953      2.00000
    170      -8.4871      2.00000
    171      -8.4653      2.00000
    172      -8.4274      2.00000
    173      -8.4199      2.00000
    174      -8.3704      2.00000
    175      -8.3531      2.00000
    176      -8.2899      2.00000
    177      -8.2638      2.00000
    178      -8.2204      2.00000
    179      -8.2138      2.00000
    180      -8.2095      2.00000
    181      -8.1538      2.00000
    182      -8.0554      2.00000
    183      -8.0098      2.00000
    184      -7.9305      2.00000
    185      -7.8544      2.00000
    186      -7.8286      2.00000
    187      -7.7880      2.00000
    188      -7.7179      2.00000
    189      -7.7020      2.00000
    190      -7.6914      2.00000
    191      -7.6779      2.00000
    192      -7.6283      2.00000
    193      -7.5532      2.00000
    194      -7.4754      2.00000
    195      -7.4600      2.00000
    196      -7.4083      2.00000
    197      -7.3481      2.00000
    198      -7.2772      2.00000
    199      -7.2240      2.00000
    200      -7.2128      2.00000
    201      -7.0957      2.00000
    202      -7.0916      2.00000
    203      -6.9229      2.00000
    204      -6.7209      2.00000
    205      -6.6531      2.00000
    206      -6.5623      2.00000
    207      -6.5435      2.00000
    208      -6.5335      2.00000
    209      -6.5089      2.00000
    210      -6.4857      2.00000
    211      -6.4514      2.00000
    212      -6.4435      2.00000
    213      -6.3761      2.00000
    214      -6.3270      2.00000
    215      -6.3028      2.00000
    216      -6.2397      2.00000
    217      -6.2379      2.00000
    218      -5.8516      2.00000
    219      -5.7393      2.00000
    220      -5.6518      2.00000
    221      -5.6271      2.00000
    222      -5.6233      2.00000
    223      -5.6157      2.00000
    224      -5.5825      2.00000
    225      -5.5517      2.00000
    226      -5.5130      2.00000
    227      -5.4871      2.00000
    228      -5.4604      2.00000
    229      -5.4015      2.00000
    230      -5.3833      2.00000
    231      -5.3525      2.00000
    232      -5.2121      2.00000
    233      -5.1962      2.00000
    234      -5.0799      2.00000
    235      -5.0566      2.00000
    236      -5.0511      2.00000
    237      -4.9969      2.00000
    238      -4.8986      2.00000
    239      -4.8746      2.00000
    240      -4.8223      2.00000
    241      -4.8027      2.00000
    242      -4.7939      2.00000
    243      -4.7484      2.00000
    244      -4.6053      2.00000
    245      -4.5978      2.00000
    246      -4.5535      2.00000
    247      -4.5474      2.00000
    248      -4.5247      2.00000
    249      -4.4656      2.00000
    250      -4.4604      2.00000
    251      -4.4461      2.00000
    252      -4.3809      2.00000
    253      -4.3687      2.00000
    254      -4.3153      2.00000
    255      -4.2930      2.00000
    256      -4.2871      2.00000
    257      -4.2301      2.00000
    258      -4.1916      2.00000
    259      -4.1551      2.00000
    260      -4.1513      2.00000
    261      -3.9767      2.00000
    262      -3.9500      2.00000
    263      -3.8149      2.00000
    264      -3.7946      2.00000
    265      -3.6374      2.00000
    266      -3.6064      2.00000
    267      -3.3550      2.00000
    268      -3.2552      2.00000
    269      -2.8207      2.00000
    270      -2.7910      2.00000
    271      -2.7246      2.00000
    272      -2.7080      2.00000
    273      -2.6074      2.00000
    274      -2.5997      2.00000
    275      -2.5985      2.00000
    276      -2.5094      2.00000
    277      -2.4811      1.99999
    278      -2.4800      1.99999
    279      -2.3963      1.95768
    280      -2.3282      1.08466
    281      -2.3176      0.84666
    282      -2.2590      0.06394
    283      -1.3969      0.00000
    284      -0.7385      0.00000
    285      -0.7112      0.00000
    286      -0.6547      0.00000
    287      -0.4168      0.00000
    288      -0.3730      0.00000
    289       0.1021      0.00000
    290       0.1699      0.00000
    291       0.2876      0.00000
    292       0.5743      0.00000
    293       0.7120      0.00000
    294       0.9668      0.00000
    295       1.0779      0.00000
    296       1.1092      0.00000
    297       1.1919      0.00000
    298       1.2986      0.00000
    299       1.3505      0.00000
    300       1.5935      0.00000
    301       1.6300      0.00000
    302       1.6998      0.00000
    303       1.7472      0.00000
    304       1.8478      0.00000
    305       1.8565      0.00000
    306       1.9661      0.00000
    307       1.9885      0.00000
    308       2.0522      0.00000
    309       2.0998      0.00000
    310       2.1027      0.00000
    311       2.2354      0.00000
    312       2.2443      0.00000
    313       2.2947      0.00000
    314       2.4315      0.00000
    315       2.5018      0.00000
    316       2.5227      0.00000
    317       2.6008      0.00000
    318       2.6438      0.00000
    319       2.6850      0.00000
    320       2.6939      0.00000
    321       2.7342      0.00000
    322       2.7639      0.00000
    323       2.7955      0.00000
    324       2.8933      0.00000
    325       2.9198      0.00000
    326       2.9431      0.00000
    327       2.9569      0.00000
    328       3.0253      0.00000
    329       3.0458      0.00000
    330       3.1064      0.00000
    331       3.1227      0.00000
    332       3.1245      0.00000
    333       3.1468      0.00000
    334       3.2047      0.00000
    335       3.2826      0.00000
    336       3.3195      0.00000
    337       3.3555      0.00000
    338       3.3598      0.00000
    339       3.3601      0.00000
    340       3.4730      0.00000
    341       3.5346      0.00000
    342       3.5475      0.00000
    343       3.5839      0.00000
    344       3.5841      0.00000
    345       3.6352      0.00000
    346       3.6929      0.00000
    347       3.7356      0.00000
    348       3.8171      0.00000
    349       3.8999      0.00000
    350       3.9196      0.00000
    351       3.9421      0.00000
    352       4.0141      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9610      2.00000
      2     -31.9074      2.00000
      3     -31.3832      2.00000
      4     -31.3831      2.00000
      5     -30.2117      2.00000
      6     -30.2113      2.00000
      7     -30.1668      2.00000
      8     -30.1413      2.00000
      9     -28.9557      2.00000
     10     -28.9493      2.00000
     11     -28.9444      2.00000
     12     -28.9383      2.00000
     13     -26.5220      2.00000
     14     -26.5009      2.00000
     15     -26.4976      2.00000
     16     -26.2774      2.00000
     17     -26.2632      2.00000
     18     -26.2605      2.00000
     19     -25.7840      2.00000
     20     -25.7792      2.00000
     21     -25.1354      2.00000
     22     -25.1343      2.00000
     23     -24.9656      2.00000
     24     -24.9652      2.00000
     25     -24.9219      2.00000
     26     -24.9171      2.00000
     27     -24.9153      2.00000
     28     -24.8413      2.00000
     29     -24.8398      2.00000
     30     -24.8258      2.00000
     31     -24.7862      2.00000
     32     -24.7656      2.00000
     33     -24.7608      2.00000
     34     -24.7534      2.00000
     35     -24.7523      2.00000
     36     -24.6482      2.00000
     37     -24.6343      2.00000
     38     -24.6032      2.00000
     39     -24.5924      2.00000
     40     -24.4919      2.00000
     41     -23.8821      2.00000
     42     -23.8788      2.00000
     43     -23.4689      2.00000
     44     -23.1916      2.00000
     45     -23.1907      2.00000
     46     -22.9798      2.00000
     47     -22.9772      2.00000
     48     -22.3213      2.00000
     49     -22.3180      2.00000
     50     -22.2884      2.00000
     51     -20.9073      2.00000
     52     -20.8807      2.00000
     53     -20.8100      2.00000
     54     -20.8070      2.00000
     55     -20.7575      2.00000
     56     -20.7532      2.00000
     57     -20.7252      2.00000
     58     -20.7217      2.00000
     59     -20.7026      2.00000
     60     -20.7004      2.00000
     61     -20.5893      2.00000
     62     -20.5813      2.00000
     63     -17.4424      2.00000
     64     -17.3339      2.00000
     65     -17.1920      2.00000
     66     -17.0900      2.00000
     67     -16.8980      2.00000
     68     -16.0503      2.00000
     69     -15.9846      2.00000
     70     -15.6922      2.00000
     71     -15.5200      2.00000
     72     -15.4642      2.00000
     73     -15.3826      2.00000
     74     -15.3390      2.00000
     75     -15.3321      2.00000
     76     -15.0520      2.00000
     77     -15.0082      2.00000
     78     -14.9872      2.00000
     79     -14.9866      2.00000
     80     -14.9453      2.00000
     81     -14.9082      2.00000
     82     -14.8954      2.00000
     83     -14.8545      2.00000
     84     -14.8230      2.00000
     85     -14.7308      2.00000
     86     -14.7069      2.00000
     87     -14.3301      2.00000
     88     -14.2037      2.00000
     89     -14.1757      2.00000
     90     -14.1645      2.00000
     91     -13.9508      2.00000
     92     -13.9255      2.00000
     93     -13.7726      2.00000
     94     -13.7624      2.00000
     95     -13.7575      2.00000
     96     -13.7554      2.00000
     97     -13.7300      2.00000
     98     -13.7196      2.00000
     99     -13.7125      2.00000
    100     -13.6856      2.00000
    101     -13.6564      2.00000
    102     -13.6506      2.00000
    103     -13.6470      2.00000
    104     -13.6365      2.00000
    105     -13.2965      2.00000
    106     -13.2690      2.00000
    107     -12.8642      2.00000
    108     -12.8183      2.00000
    109     -12.7822      2.00000
    110     -12.7398      2.00000
    111     -12.6484      2.00000
    112     -12.6238      2.00000
    113     -12.6145      2.00000
    114     -12.4776      2.00000
    115     -12.4412      2.00000
    116     -12.2864      2.00000
    117     -12.2652      2.00000
    118     -12.1784      2.00000
    119     -11.9238      2.00000
    120     -11.8427      2.00000
    121     -11.7828      2.00000
    122     -11.6208      2.00000
    123     -11.5941      2.00000
    124     -11.5195      2.00000
    125     -11.4733      2.00000
    126     -11.3941      2.00000
    127     -11.3631      2.00000
    128     -11.3408      2.00000
    129     -11.2854      2.00000
    130     -11.2628      2.00000
    131     -11.1418      2.00000
    132     -11.0401      2.00000
    133     -10.9579      2.00000
    134     -10.9212      2.00000
    135     -10.8649      2.00000
    136     -10.8536      2.00000
    137     -10.8035      2.00000
    138     -10.7366      2.00000
    139     -10.6418      2.00000
    140     -10.6398      2.00000
    141     -10.4714      2.00000
    142     -10.4458      2.00000
    143     -10.4262      2.00000
    144     -10.3678      2.00000
    145     -10.3529      2.00000
    146     -10.2697      2.00000
    147      -9.6843      2.00000
    148      -9.6549      2.00000
    149      -9.4855      2.00000
    150      -9.4578      2.00000
    151      -9.4116      2.00000
    152      -9.3526      2.00000
    153      -9.3408      2.00000
    154      -9.2813      2.00000
    155      -9.1230      2.00000
    156      -9.0925      2.00000
    157      -9.0194      2.00000
    158      -8.9722      2.00000
    159      -8.8815      2.00000
    160      -8.8273      2.00000
    161      -8.8094      2.00000
    162      -8.7824      2.00000
    163      -8.7117      2.00000
    164      -8.6935      2.00000
    165      -8.6768      2.00000
    166      -8.6622      2.00000
    167      -8.6487      2.00000
    168      -8.5875      2.00000
    169      -8.5243      2.00000
    170      -8.5189      2.00000
    171      -8.4699      2.00000
    172      -8.3918      2.00000
    173      -8.3916      2.00000
    174      -8.3543      2.00000
    175      -8.3431      2.00000
    176      -8.3176      2.00000
    177      -8.3039      2.00000
    178      -8.2207      2.00000
    179      -8.2170      2.00000
    180      -8.1966      2.00000
    181      -8.1187      2.00000
    182      -8.0010      2.00000
    183      -7.9837      2.00000
    184      -7.9357      2.00000
    185      -7.8482      2.00000
    186      -7.8453      2.00000
    187      -7.7973      2.00000
    188      -7.7268      2.00000
    189      -7.7029      2.00000
    190      -7.6979      2.00000
    191      -7.6289      2.00000
    192      -7.6221      2.00000
    193      -7.5354      2.00000
    194      -7.5297      2.00000
    195      -7.4550      2.00000
    196      -7.4273      2.00000
    197      -7.3343      2.00000
    198      -7.2547      2.00000
    199      -7.2305      2.00000
    200      -7.2224      2.00000
    201      -7.1128      2.00000
    202      -7.0189      2.00000
    203      -6.9928      2.00000
    204      -6.7092      2.00000
    205      -6.6768      2.00000
    206      -6.5752      2.00000
    207      -6.5416      2.00000
    208      -6.5414      2.00000
    209      -6.5318      2.00000
    210      -6.5138      2.00000
    211      -6.4524      2.00000
    212      -6.4359      2.00000
    213      -6.3587      2.00000
    214      -6.3298      2.00000
    215      -6.2846      2.00000
    216      -6.2122      2.00000
    217      -6.1819      2.00000
    218      -5.8652      2.00000
    219      -5.7721      2.00000
    220      -5.6595      2.00000
    221      -5.6468      2.00000
    222      -5.6357      2.00000
    223      -5.6052      2.00000
    224      -5.5621      2.00000
    225      -5.5365      2.00000
    226      -5.5065      2.00000
    227      -5.4742      2.00000
    228      -5.4596      2.00000
    229      -5.3974      2.00000
    230      -5.3730      2.00000
    231      -5.3356      2.00000
    232      -5.2657      2.00000
    233      -5.2026      2.00000
    234      -5.0989      2.00000
    235      -5.0258      2.00000
    236      -5.0248      2.00000
    237      -4.9683      2.00000
    238      -4.8798      2.00000
    239      -4.8584      2.00000
    240      -4.8452      2.00000
    241      -4.7982      2.00000
    242      -4.7782      2.00000
    243      -4.7331      2.00000
    244      -4.6261      2.00000
    245      -4.6162      2.00000
    246      -4.5693      2.00000
    247      -4.5652      2.00000
    248      -4.5292      2.00000
    249      -4.5026      2.00000
    250      -4.4715      2.00000
    251      -4.4168      2.00000
    252      -4.3667      2.00000
    253      -4.3652      2.00000
    254      -4.3503      2.00000
    255      -4.2886      2.00000
    256      -4.2875      2.00000
    257      -4.2359      2.00000
    258      -4.2086      2.00000
    259      -4.1705      2.00000
    260      -4.1658      2.00000
    261      -3.9910      2.00000
    262      -3.9465      2.00000
    263      -3.8230      2.00000
    264      -3.7994      2.00000
    265      -3.6287      2.00000
    266      -3.6106      2.00000
    267      -3.3522      2.00000
    268      -3.2776      2.00000
    269      -2.8212      2.00000
    270      -2.7914      2.00000
    271      -2.7287      2.00000
    272      -2.7095      2.00000
    273      -2.5910      2.00000
    274      -2.5877      2.00000
    275      -2.4920      2.00000
    276      -2.4645      1.99993
    277      -2.4264      1.99604
    278      -2.3786      1.87413
    279      -2.3497      1.52420
    280      -2.3323      1.17494
    281      -2.3133      0.75277
    282      -2.3120      0.72505
    283      -1.5083      0.00000
    284      -1.3643      0.00000
    285      -1.0563      0.00000
    286      -0.9753      0.00000
    287       0.1943      0.00000
    288       0.2036      0.00000
    289       0.4496      0.00000
    290       0.4676      0.00000
    291       0.5089      0.00000
    292       0.5206      0.00000
    293       0.6407      0.00000
    294       0.7246      0.00000
    295       1.0336      0.00000
    296       1.0933      0.00000
    297       1.2099      0.00000
    298       1.3020      0.00000
    299       1.3240      0.00000
    300       1.4297      0.00000
    301       1.5887      0.00000
    302       1.7130      0.00000
    303       1.7179      0.00000
    304       1.8198      0.00000
    305       1.8697      0.00000
    306       2.0135      0.00000
    307       2.0222      0.00000
    308       2.0925      0.00000
    309       2.1575      0.00000
    310       2.2444      0.00000
    311       2.2511      0.00000
    312       2.3044      0.00000
    313       2.3348      0.00000
    314       2.3775      0.00000
    315       2.4690      0.00000
    316       2.4877      0.00000
    317       2.5719      0.00000
    318       2.6268      0.00000
    319       2.6482      0.00000
    320       2.7235      0.00000
    321       2.7276      0.00000
    322       2.7301      0.00000
    323       2.7602      0.00000
    324       2.7892      0.00000
    325       2.8357      0.00000
    326       2.8566      0.00000
    327       2.9241      0.00000
    328       2.9777      0.00000
    329       3.0314      0.00000
    330       3.1285      0.00000
    331       3.1914      0.00000
    332       3.2154      0.00000
    333       3.2413      0.00000
    334       3.2570      0.00000
    335       3.2876      0.00000
    336       3.2980      0.00000
    337       3.3395      0.00000
    338       3.3779      0.00000
    339       3.4463      0.00000
    340       3.4726      0.00000
    341       3.5032      0.00000
    342       3.5163      0.00000
    343       3.5350      0.00000
    344       3.6039      0.00000
    345       3.6229      0.00000
    346       3.6391      0.00000
    347       3.7147      0.00000
    348       3.7313      0.00000
    349       3.8169      0.00000
    350       3.8610      0.00000
    351       3.9073      0.00000
    352       3.9360      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.669  -0.298  -0.000  -0.007   0.000  -0.000  -0.007   0.000
 -0.298  -1.863  -0.000  -0.010   0.001  -0.000  -0.010   0.001
 -0.000  -0.000 -17.294  -0.000   0.000 -17.029  -0.000   0.000
 -0.007  -0.010  -0.000 -17.303  -0.005  -0.000 -17.038  -0.005
  0.000   0.001   0.000  -0.005 -17.303   0.000  -0.005 -17.037
 -0.000  -0.000 -17.029  -0.000   0.000 -16.760  -0.000   0.000
 -0.007  -0.010  -0.000 -17.038  -0.005  -0.000 -16.769  -0.005
  0.000   0.001   0.000  -0.005 -17.037   0.000  -0.005 -16.768
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.009  -0.000   0.000  -0.008  -0.000   0.000
 -0.002  -0.000   0.000  -0.011  -0.000   0.000  -0.011  -0.000
 -0.004  -0.001   0.000   0.001  -0.009   0.000   0.001  -0.009
 -0.004  -0.001   0.000  -0.000   0.001   0.000  -0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.002   0.000  -0.160   0.019   0.000   0.163  -0.019   0.000   0.000   0.001   0.003   0.003
 -0.002   0.280   0.000   0.376  -0.048   0.000  -0.282   0.036   0.000   0.000  -0.001  -0.022  -0.014
  0.000   0.000   4.235   0.000   0.000  -2.178   0.000   0.000  -0.038   0.090   0.000   0.000   0.000
 -0.160   0.376   0.000   3.443  -0.713   0.000  -1.505   0.639   0.000   0.000   0.103  -0.057  -0.034
  0.019  -0.048   0.000  -0.713   3.194   0.000   0.639  -1.255   0.000   0.000  -0.028   0.017   0.037
  0.000   0.000  -2.178   0.000   0.000   2.136   0.000   0.000   0.032  -0.067   0.000   0.000   0.000
  0.163  -0.282   0.000  -1.505   0.639   0.000   1.575  -0.569   0.000   0.000  -0.073   0.049   0.031
 -0.019   0.036   0.000   0.639  -1.255   0.000  -0.569   1.327   0.000   0.000   0.026  -0.001  -0.034
  0.000   0.000  -0.038   0.000   0.000   0.032   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.090   0.000   0.000  -0.067   0.000   0.000  -0.004   0.014   0.000   0.000   0.000
  0.001  -0.001   0.000   0.103  -0.028   0.000  -0.073   0.026   0.000   0.000   0.007  -0.003  -0.000
  0.003  -0.022   0.000  -0.057   0.017   0.000   0.049  -0.001   0.000   0.000  -0.003   0.005  -0.000
  0.003  -0.014   0.000  -0.034   0.037   0.000   0.031  -0.034   0.000   0.000  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193485
  Edisp (eV):   -9.31925

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  108836.62194108508.35174************    -0.00000     0.00000   307.20053
  Hartree117906.72277117866.00071************    -0.00000    -0.00000   261.19083
  E(xc)   -2502.72720 -2504.70849 -2501.57905     0.00000     0.00000     1.07072
  Local  ************************219570.99981     0.00000     0.00000  -556.18846
  n-local  -661.17506  -665.83095  -675.28129     0.00000    -0.00000    -4.45129
  augment   148.68993   158.69716   159.59557    -0.00000     0.00000    -0.74199
  Kinetic 10147.30644 10287.78967 10255.56494    -0.00000     0.00000    -9.38466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.03455   -10.34754    -7.81570    -0.00000     0.00000    -0.05762
  -------------------------------------------------------------------------------------
  Total       8.08371    11.02615    -0.09081     0.00000     0.00000    -1.36195
  in kB       3.51514     4.79464    -0.03949     0.00000     0.00000    -0.59224
  external pressure =        2.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+03 0.161E-11 0.687E+03   -.124E+03 0.459E-12 -.691E+03   -.462E+00 0.000E+00 0.401E+01   -.124E+00 -.220E-11 -.199E+00
   -.795E+02 -.346E-11 0.803E+02   0.803E+02 0.127E-11 -.826E+02   -.718E+00 0.000E+00 0.277E+01   0.245E-01 -.639E-12 -.527E+00
   0.624E+02 -.562E+02 0.459E+02   -.628E+02 0.561E+02 -.492E+02   0.329E+00 0.101E+00 0.410E+01   -.470E-01 0.640E-01 -.796E+00
   0.624E+02 0.562E+02 0.459E+02   -.628E+02 -.561E+02 -.492E+02   0.329E+00 -.101E+00 0.410E+01   -.470E-01 -.640E-01 -.796E+00
   -.771E+02 0.295E-11 0.814E+02   0.773E+02 0.165E-12 -.838E+02   -.254E+00 0.000E+00 0.291E+01   0.390E-01 0.769E-12 -.678E+00
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   0.811E+02 0.149E+02 -.174E+03   -.886E+02 -.161E+02 0.177E+03   0.752E+01 0.119E+01 -.272E+01   -.388E-01 0.330E-01 0.634E-02
   -.259E+02 -.689E+02 -.150E+03   0.292E+02 0.758E+02 0.150E+03   -.316E+01 -.678E+01 0.357E+00   -.115E-01 -.383E-01 -.113E-01
   -.259E+02 0.689E+02 -.150E+03   0.292E+02 -.758E+02 0.150E+03   -.316E+01 0.678E+01 0.357E+00   -.115E-01 0.383E-01 -.113E-01
   0.801E+02 0.209E+02 -.158E+03   -.880E+02 -.224E+02 0.159E+03   0.786E+01 0.152E+01 -.960E+00   -.206E-01 0.946E-02 -.705E-02
   0.801E+02 -.209E+02 -.158E+03   -.880E+02 0.224E+02 0.159E+03   0.786E+01 -.152E+01 -.960E+00   -.206E-01 -.946E-02 -.705E-02
   -.296E+02 0.695E+02 -.154E+03   0.330E+02 -.758E+02 0.155E+03   -.328E+01 0.636E+01 -.264E+00   -.938E-02 0.195E-01 -.890E-02
   -.296E+02 -.695E+02 -.154E+03   0.330E+02 0.758E+02 0.155E+03   -.328E+01 -.636E+01 -.264E+00   -.938E-02 -.195E-01 -.890E-02
   -.143E+02 0.885E+02 0.757E+02   0.149E+02 -.967E+02 -.752E+02   -.466E+00 0.807E+01 -.371E+00   -.334E-01 -.404E-02 -.803E-01
   -.143E+02 -.885E+02 0.757E+02   0.149E+02 0.967E+02 -.752E+02   -.466E+00 -.807E+01 -.371E+00   -.334E-01 0.404E-02 -.803E-01
   0.553E+01 -.355E+01 0.138E+03   -.806E+01 0.449E+01 -.143E+03   0.256E+01 -.974E+00 0.497E+01   -.868E-01 -.325E-01 -.104E+00
   0.553E+01 0.355E+01 0.138E+03   -.806E+01 -.449E+01 -.143E+03   0.256E+01 0.974E+00 0.497E+01   -.868E-01 0.325E-01 -.104E+00
   -.143E+02 0.876E-13 0.361E+02   0.165E+02 0.287E-12 -.396E+02   -.218E+01 0.000E+00 0.374E+01   -.561E-02 0.605E-13 -.987E-01
   0.830E+02 0.517E-12 -.269E+02   -.910E+02 0.134E-12 0.262E+02   0.800E+01 0.000E+00 0.109E+01   -.959E-02 0.143E-13 -.898E-01
 -----------------------------------------------------------------------------------------------
   -.157E+01 0.382E-10 -.230E+03   -.654E-12 -.182E-12 0.251E-11   0.102E+01 0.000E+00 0.260E+03   0.542E+00 0.108E-11 -.296E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.09915      8.02780      2.40950        -0.053768      0.000000     -0.065729
      4.83115      8.02780      5.10011         0.049144      0.000000      0.074942
      5.52689     12.92288      4.77478        -0.042592      0.033789     -0.016631
      5.52689      3.13272      4.77478        -0.042592     -0.033789     -0.016631
      0.18867      0.00000      5.05112         0.063501      0.000000     -0.018929
      3.68656      0.00000      2.54547        -0.002086      0.000000     -0.112326
      2.78288      5.11976      2.59985        -0.022023     -0.020118     -0.048552
      2.78288     10.93584      2.59985        -0.022023      0.020118     -0.048552
      9.02354     11.92946      3.74871         0.007741      0.103660      0.279722
      9.02354      4.12614      3.74871         0.007741     -0.103660      0.279722
      1.17603     11.80081      8.62297         0.006139      0.001531     -0.120757
      1.17603      4.25479      8.62297         0.006139     -0.001531     -0.120757
      8.31460      0.00000      8.90113        -0.166309      0.000000      0.052156
      3.50270      8.02780      8.87660        -0.108697      0.000000      0.131666
      6.00750     12.32322      8.65743         0.069054      0.040665     -0.157798
      6.00750      3.73238      8.65743         0.069054     -0.040665     -0.157798
      8.46542     13.39944      7.14825         0.003861      0.043932      0.239887
      8.46542      2.65616      7.14825         0.003861     -0.043932      0.239887
      3.73415     10.71315      7.18098         0.087927     -0.104105     -0.007002
      3.73415      5.34245      7.18098         0.087927      0.104105     -0.007002
      9.46909      5.36767      1.03307        -0.073684     -0.146366     -0.462846
      9.46909     10.68793      1.03307        -0.073684      0.146366     -0.462846
      4.67430      2.78233      1.17591         0.089015      0.015125     -0.042698
      4.67430     13.27327      1.17591         0.089015     -0.015125     -0.042698
      1.53901      8.02780      5.19812         0.025504      0.000000      0.095507
      7.66038      8.02780      7.07282         0.104344      0.000000      0.177104
      2.79331     14.22932      5.92920        -0.017404     -0.041417      0.114798
      2.79331      1.82628      5.92920        -0.017404      0.041417      0.114798
      6.87772      0.00000      3.77933         0.005772      0.000000     -0.002687
      0.68245      0.00000      2.15358        -0.081439      0.000000      0.130585
      5.71323      6.07488      3.03162        -0.031857      0.039869      0.033643
      5.71323      9.98072      3.03162        -0.031857     -0.039869      0.033643
      4.29442     11.91036      7.88891         0.116896      0.177266      0.067833
      4.29442      4.14524      7.88891         0.116896     -0.177266      0.067833
      9.02666     12.17955      7.83315         0.064564     -0.203792     -0.021382
      9.02666      3.87605      7.83315         0.064564      0.203792     -0.021382
      7.00349     13.43619      7.45108         0.047278     -0.178206     -0.093477
      7.00349      2.61941      7.45108         0.047278      0.178206     -0.093477
      9.10004     14.58097      7.86199        -0.061494      0.111332     -0.036560
      9.10004      1.47463      7.86199        -0.061494     -0.111332     -0.036560
      4.36141      9.50164      7.84031         0.008445     -0.159938      0.019416
      4.36141      6.55396      7.84031         0.008445      0.159938      0.019416
      2.27819     10.67360      7.51875        -0.217245      0.257311     -0.031890
      2.27819      5.38200      7.51875        -0.217245     -0.257311     -0.031890
      8.72371     13.47126      5.73757         0.085244     -0.032184      0.012281
      8.72371      2.58434      5.73757         0.085244      0.032184      0.012281
      3.97006     10.70453      5.75974         0.004833      0.157041      0.165798
      3.97006      5.35107      5.75974         0.004833     -0.157041      0.165798
      1.65844      8.02780      8.11490        -0.093378      0.000000      0.127635
      7.54493     10.89385      5.03136        -0.038562     -0.161457     -0.189095
      7.54493      5.16175      5.03136        -0.038562      0.161457     -0.189095
      1.92985     13.64437      8.63134         0.007880      0.176993      0.052812
      1.92985      2.41123      8.63134         0.007880     -0.176993      0.052812
      6.80608     10.49068      8.64842        -0.149437     -0.290330     -0.069129
      6.80608      5.56492      8.64842        -0.149437      0.290330     -0.069129
      0.75505     11.02043      5.12891         0.020732     -0.002282     -0.055100
      0.75505      5.03517      5.12891         0.020732      0.002282     -0.055100
      2.84209      8.02780      2.36381         0.079710      0.000000     -0.148380
      4.02476      3.95593      0.57135        -0.127068      0.189026     -0.107354
      4.02476     12.09967      0.57135        -0.127068     -0.189026     -0.107354
      8.71113      4.12761      0.78537         0.098024      0.076195      0.229872
      8.71113     11.92799      0.78537         0.098024     -0.076195      0.229872
      1.24540      5.22153      0.53683        -0.055855      0.110027      0.102356
      1.24540     10.83407      0.53683        -0.055855     -0.110027      0.102356
      8.80479      6.53109      0.43028         0.008322     -0.078738      0.150022
      8.80479      9.52451      0.43028         0.008322      0.078738      0.150022
      4.29178      1.54366      0.47439        -0.118697     -0.121420     -0.085562
      4.29178     14.51194      0.47439        -0.118697      0.121420     -0.085562
      6.15688      2.94210      1.03045         0.103703      0.037674      0.002200
      6.15688     13.11350      1.03045         0.103703     -0.037674      0.002200
      9.53460      5.59325      2.59074        -0.031168      0.130913     -0.510471
      9.53460     10.46235      2.59074        -0.031168     -0.130913     -0.510471
      4.29200      2.67750      2.64184         0.043042      0.054351     -0.124581
      4.29200     13.37810      2.64184         0.043042     -0.054351     -0.124581
      5.24124      8.02780     10.08946         0.040043      0.000000     -0.076222
      6.42554      0.00000      8.41864        -0.178911      0.000000      0.229124
      0.53148      0.00000     10.02636        -0.002757      0.000000     -0.074158
      0.87297      2.70814      3.50059         0.014679     -0.038326     -0.122465
      0.87297     13.34746      3.50059         0.014679      0.038326     -0.122465
      5.69762     13.47118     10.30102        -0.123495     -0.089477     -0.136094
      5.69762      2.58442     10.30102        -0.123495      0.089477     -0.136094
      0.69397     10.57837     10.15555        -0.085320     -0.091877     -0.135883
      0.69397      5.47723     10.15555        -0.085320      0.091877     -0.135883
      7.57263      2.96737      3.08153         0.004177     -0.034551      0.076027
      7.57263     13.08823      3.08153         0.004177      0.034551      0.076027
      5.49450      0.00000      6.18584        -0.112345      0.000000     -0.075088
      1.55836      8.02780      7.09355        -0.067458      0.000000     -0.144677
      0.76264      8.02780      8.50294         0.030889      0.000000     -0.051689
      6.86630     10.51856      4.33011         0.096740      0.142598      0.095251
      6.86630      5.53704      4.33011         0.096740     -0.142598      0.095251
      7.88404     10.08398      5.45920         0.122203      0.081871      0.076384
      7.88404      5.97162      5.45920         0.122203     -0.081871      0.076384
      2.43532     13.83115      7.73420        -0.072364     -0.102936      0.001040
      2.43532      2.22445      7.73420        -0.072364      0.102936      0.001040
      1.11232     14.19305      8.47777         0.026474     -0.122148     -0.007192
      1.11232      1.86255      8.47777         0.026474      0.122148     -0.007192
      7.55866     10.18485      8.08312        -0.037147      0.137562      0.063455
      7.55866      5.87075      8.08312        -0.037147     -0.137562      0.063455
      6.08842      9.86411      8.34074        -0.041530      0.204079      0.138473
      6.08842      6.19149      8.34074        -0.041530     -0.204079      0.138473
      0.91091     10.05158      5.01735         0.016190     -0.090615     -0.078640
      0.91091      6.00402      5.01735         0.016190      0.090615     -0.078640
      1.24818     11.25038      5.93253         0.070335      0.056256     -0.092318
      1.24818      4.80522      5.93253         0.070335     -0.056256     -0.092318
      2.61140      8.02780      3.31455         0.083254      0.000000     -0.024375
      3.81696      8.02780      2.27252        -0.054960      0.000000      0.105549
      5.37607      8.02780     11.05230        -0.078463      0.000000      0.064155
      6.12644      8.02780      9.66027        -0.009417      0.000000     -0.004043
      5.96230      0.00000      7.25459        -0.076299      0.000000      0.008909
      0.72830      0.00000     10.97757        -0.130667      0.000000      0.203912
      5.64378      0.00000      8.99996         0.122897      0.000000      0.066669
      1.40203      0.00000      9.57078        -0.036710      0.000000      0.045485
      1.59345      2.50373      4.13402        -0.004463      0.058674     -0.042338
      1.59345     13.55187      4.13402        -0.004463     -0.058674     -0.042338
      0.78193      1.90847      2.89373         0.084351      0.016873     -0.032338
      0.78193     14.14713      2.89373         0.084351     -0.016873     -0.032338
      4.78392     13.62870     10.62398        -0.012584     -0.099619      0.049243
      4.78392      2.42690     10.62398        -0.012584      0.099619      0.049243
      6.10153     14.38151     10.25081         0.203994      0.075678      0.048642
      6.10153      1.67409     10.25081         0.203994     -0.075678      0.048642
      9.33983     10.38113     10.26404        -0.040204      0.047971      0.101259
      9.33983      5.67447     10.26404        -0.040204     -0.047971      0.101259
      1.13968      9.67547     10.18300         0.159321      0.059034      0.102367
      1.13968      6.38013     10.18300         0.159321     -0.059034      0.102367
      7.62970      1.99054      3.12955         0.064173     -0.056576      0.049564
      7.62970     14.06506      3.12955         0.064173      0.056576      0.049564
      7.07239      3.11065      2.17653        -0.040821     -0.041607      0.025493
      7.07239     12.94495      2.17653        -0.040821      0.041607      0.025493
      6.02637      0.00000      5.25233         0.082116      0.000000      0.130640
      4.51930      0.00000      6.05414        -0.014162      0.000000      0.214892
 -----------------------------------------------------------------------------------
    total drift:                               -0.007936      0.000000      0.044831


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.4368336211 eV

  energy  without entropy=     -661.3486492368  energy(sigma->0) =     -661.39274143
 
 d Force = 0.1106244E+00[ 0.741E-01, 0.147E+00]  d Energy = 0.1081290E+00 0.250E-02
 d Force = 0.2618007E+03[ 0.262E+03, 0.261E+03]  d Ewald  = 0.2618023E+03-0.157E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.108129  1 .order   -0.110624   -0.147168   -0.074080
  (g-gl).g = 0.426E+00      g.g   = 0.396E+00  gl.gl    = 0.482E+00
 g(Force)  = 0.396E+00   g(Stress)= 0.000E+00 ortho     = 0.903E-02
 gamma     =   0.88461
 trial     =   0.36395
 opt step  =   0.73285  (harmonic =   0.73285) maximal distance =0.05692549
 next E    =  -661.476872   (d E  =  -0.14817)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7258692E-01  (-0.6120638E+01)
 number of electron     559.9999911 magnetization 
 augmentation part       34.3421354 magnetization 

  free energy =  -0.652045789509E+03  energy without entropy=  -0.651964439512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1258788E+01  (-0.1369531E+01)
 number of electron     559.9999915 magnetization 
 augmentation part       35.0885299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2590
  0.2590

  free energy =  -0.653304577551E+03  energy without entropy=  -0.653303056157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.9764401E+00  (-0.5427798E+00)
 number of electron     559.9999918 magnetization 
 augmentation part       34.3818060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1862
  0.2716  0.1008

  free energy =  -0.652328137424E+03  energy without entropy=  -0.652260680495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1410934E+00  (-0.2164299E+00)
 number of electron     559.9999912 magnetization 
 augmentation part       34.6568374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4067
  0.7939  0.3479  0.0783

  free energy =  -0.652187044056E+03  energy without entropy=  -0.652118946281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4657951E-01  (-0.1426612E+00)
 number of electron     559.9999908 magnetization 
 augmentation part       34.2531268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3804
  0.8553  0.2939  0.2939  0.0787

  free energy =  -0.652233623570E+03  energy without entropy=  -0.652169621789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.5163755E-01  (-0.1344476E+00)
 number of electron     559.9999914 magnetization 
 augmentation part       34.6096892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5096
  0.9839  0.9839  0.2506  0.2506  0.0788

  free energy =  -0.652181986017E+03  energy without entropy=  -0.652115320660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5508099E-02  (-0.6620177E-01)
 number of electron     559.9999910 magnetization 
 augmentation part       34.3284159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6380
  1.9214  0.9830  0.3006  0.3006  0.0788  0.2437

  free energy =  -0.652176477918E+03  energy without entropy=  -0.652092987618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.7359216E-02  (-0.2994631E-02)
 number of electron     559.9999910 magnetization 
 augmentation part       34.3590573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  2.2886  1.0038  0.7961  0.0788  0.3600  0.2432  0.2432

  free energy =  -0.652169118703E+03  energy without entropy=  -0.652085508304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.9317780E-02  (-0.2487632E-02)
 number of electron     559.9999911 magnetization 
 augmentation part       34.4178771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  2.3766  0.9212  0.9212  0.6331  0.0788  0.2516  0.2516  0.2928

  free energy =  -0.652159800923E+03  energy without entropy=  -0.652071646521E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1809539E-02  (-0.7209590E-03)
 number of electron     559.9999911 magnetization 
 augmentation part       34.4264886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7203
  2.4476  1.0193  1.0193  0.6733  0.0788  0.2486  0.2486  0.4389  0.3082

  free energy =  -0.652157991384E+03  energy without entropy=  -0.652070840647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.1912908E-02  (-0.6282509E-03)
 number of electron     559.9999912 magnetization 
 augmentation part       34.4668277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.5855  1.2586  1.2586  0.7129  0.7129  0.0788  0.2489  0.2489  0.4300  0.2994

  free energy =  -0.652156078476E+03  energy without entropy=  -0.652069153872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1821316E-03  (-0.9191752E-04)
 number of electron     559.9999912 magnetization 
 augmentation part       34.4668277 magnetization 

  free energy =  -0.652156260608E+03  energy without entropy=  -0.652070215236E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4559       2 -39.2504       3 -38.6537       4 -38.6537       5 -39.1762
       6 -37.4468       7 -37.4834       8 -37.4834       9 -42.3391      10 -42.3391
      11 -45.3148      12 -45.3148      13 -45.1241      14 -45.1484      15 -45.4298
      16 -45.4298      17-100.4997      18-100.4997      19-100.4633      20-100.4633
      21 -96.4870      22 -96.4870      23 -96.3918      24 -96.3918      25 -97.7518
      26 -97.9120      27 -97.5238      28 -97.5238      29 -97.1411      30 -95.7081
      31 -96.2140      32 -96.2140      33 -80.2799      34 -80.2799      35 -80.2623
      36 -80.2623      37 -80.2461      38 -80.2461      39 -80.2997      40 -80.2997
      41 -80.2502      42 -80.2502      43 -80.2868      44 -80.2868      45 -79.6470
      46 -79.6470      47 -79.5509      48 -79.5509      49 -80.3498      50 -78.6391
      51 -78.6391      52 -80.5250      53 -80.5250      54 -81.1829      55 -81.1829
      56 -79.1242      57 -79.1242      58 -77.5911      59 -76.2177      60 -76.2177
      61 -76.3279      62 -76.3279      63 -76.2907      64 -76.2907      65 -76.3332
      66 -76.3332      67 -76.1973      68 -76.1973      69 -76.5268      70 -76.5268
      71 -76.6902      72 -76.6902      73 -76.2652      74 -76.2652      75 -81.6671
      76 -79.4690      77 -81.9240      78 -78.4284      79 -78.4284      80 -81.9938
      81 -81.9938      82 -81.7609      83 -81.7609      84 -77.7382      85 -77.7382
      86 -79.8337      87 -42.7977      88 -44.3117      89 -41.0776      90 -41.0776
      91 -42.6963      92 -42.6963      93 -42.8365      94 -42.8365      95 -44.0954
      96 -44.0954      97 -44.4102      98 -44.4102      99 -44.2635     100 -44.2635
     101 -42.5333     102 -42.5333     103 -43.1750     104 -43.1750     105 -41.7349
     106 -41.4355     107 -45.4522     108 -45.1501     109 -41.5777     110 -45.6878
     111 -44.0727     112 -45.4660     113 -42.2089     114 -42.2089     115 -41.2484
     116 -41.2484     117 -45.5327     118 -45.5327     119 -45.0291     120 -45.0291
     121 -45.3285     122 -45.3285     123 -44.4789     124 -44.4789     125 -41.6251
     126 -41.6251     127 -39.9630     128 -39.9630     129 -41.6700     130 -43.2805
 
 
 
 E-fermi :  -2.3184     XC(G=0):  -4.1643     alpha+bet : -3.1975

 Fermi energy:        -2.3184394141

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9860      2.00000
      2     -31.9090      2.00000
      3     -31.4005      2.00000
      4     -31.4005      2.00000
      5     -30.2296      2.00000
      6     -30.2291      2.00000
      7     -30.2047      2.00000
      8     -30.1946      2.00000
      9     -28.9228      2.00000
     10     -28.9166      2.00000
     11     -28.9041      2.00000
     12     -28.8976      2.00000
     13     -26.5320      2.00000
     14     -26.5020      2.00000
     15     -26.4988      2.00000
     16     -26.2529      2.00000
     17     -26.2027      2.00000
     18     -26.1998      2.00000
     19     -25.7588      2.00000
     20     -25.7542      2.00000
     21     -25.1502      2.00000
     22     -25.1499      2.00000
     23     -24.9568      2.00000
     24     -24.9565      2.00000
     25     -24.9313      2.00000
     26     -24.8897      2.00000
     27     -24.8878      2.00000
     28     -24.8255      2.00000
     29     -24.8054      2.00000
     30     -24.7925      2.00000
     31     -24.7818      2.00000
     32     -24.7542      2.00000
     33     -24.7429      2.00000
     34     -24.7228      2.00000
     35     -24.7183      2.00000
     36     -24.6211      2.00000
     37     -24.5977      2.00000
     38     -24.5753      2.00000
     39     -24.5603      2.00000
     40     -24.5351      2.00000
     41     -23.8452      2.00000
     42     -23.8418      2.00000
     43     -23.4961      2.00000
     44     -23.1728      2.00000
     45     -23.1720      2.00000
     46     -22.9908      2.00000
     47     -22.9881      2.00000
     48     -22.3935      2.00000
     49     -22.3904      2.00000
     50     -22.3116      2.00000
     51     -20.9333      2.00000
     52     -20.9025      2.00000
     53     -20.7818      2.00000
     54     -20.7770      2.00000
     55     -20.7472      2.00000
     56     -20.7436      2.00000
     57     -20.7150      2.00000
     58     -20.7127      2.00000
     59     -20.6895      2.00000
     60     -20.6766      2.00000
     61     -20.6221      2.00000
     62     -20.6130      2.00000
     63     -17.4251      2.00000
     64     -17.3479      2.00000
     65     -17.1974      2.00000
     66     -17.0917      2.00000
     67     -16.9305      2.00000
     68     -16.1020      2.00000
     69     -16.0375      2.00000
     70     -15.7206      2.00000
     71     -15.5445      2.00000
     72     -15.4648      2.00000
     73     -15.3898      2.00000
     74     -15.3687      2.00000
     75     -15.3603      2.00000
     76     -15.0768      2.00000
     77     -15.0260      2.00000
     78     -15.0011      2.00000
     79     -14.9959      2.00000
     80     -14.9619      2.00000
     81     -14.9276      2.00000
     82     -14.9172      2.00000
     83     -14.8615      2.00000
     84     -14.8269      2.00000
     85     -14.7670      2.00000
     86     -14.6588      2.00000
     87     -14.3763      2.00000
     88     -14.2303      2.00000
     89     -14.2028      2.00000
     90     -14.1946      2.00000
     91     -13.8975      2.00000
     92     -13.8674      2.00000
     93     -13.7897      2.00000
     94     -13.7820      2.00000
     95     -13.7809      2.00000
     96     -13.7728      2.00000
     97     -13.7589      2.00000
     98     -13.7381      2.00000
     99     -13.7362      2.00000
    100     -13.7263      2.00000
    101     -13.6986      2.00000
    102     -13.6942      2.00000
    103     -13.6932      2.00000
    104     -13.6849      2.00000
    105     -13.2867      2.00000
    106     -13.2462      2.00000
    107     -12.8690      2.00000
    108     -12.8173      2.00000
    109     -12.7957      2.00000
    110     -12.7197      2.00000
    111     -12.6794      2.00000
    112     -12.6401      2.00000
    113     -12.6067      2.00000
    114     -12.5008      2.00000
    115     -12.3905      2.00000
    116     -12.2644      2.00000
    117     -12.2234      2.00000
    118     -12.1876      2.00000
    119     -11.9748      2.00000
    120     -11.8144      2.00000
    121     -11.7560      2.00000
    122     -11.5953      2.00000
    123     -11.5687      2.00000
    124     -11.5083      2.00000
    125     -11.4610      2.00000
    126     -11.3734      2.00000
    127     -11.3328      2.00000
    128     -11.3188      2.00000
    129     -11.2862      2.00000
    130     -11.2647      2.00000
    131     -11.1094      2.00000
    132     -11.0443      2.00000
    133     -10.9553      2.00000
    134     -10.9228      2.00000
    135     -10.8527      2.00000
    136     -10.8418      2.00000
    137     -10.8203      2.00000
    138     -10.7506      2.00000
    139     -10.6754      2.00000
    140     -10.6497      2.00000
    141     -10.4626      2.00000
    142     -10.4514      2.00000
    143     -10.4229      2.00000
    144     -10.3690      2.00000
    145     -10.3662      2.00000
    146     -10.2768      2.00000
    147      -9.7466      2.00000
    148      -9.7172      2.00000
    149      -9.5515      2.00000
    150      -9.5497      2.00000
    151      -9.3718      2.00000
    152      -9.2824      2.00000
    153      -9.2573      2.00000
    154      -9.1701      2.00000
    155      -9.1403      2.00000
    156      -9.0543      2.00000
    157      -9.0359      2.00000
    158      -9.0016      2.00000
    159      -8.9168      2.00000
    160      -8.9049      2.00000
    161      -8.8122      2.00000
    162      -8.7276      2.00000
    163      -8.7236      2.00000
    164      -8.6930      2.00000
    165      -8.6604      2.00000
    166      -8.6548      2.00000
    167      -8.5921      2.00000
    168      -8.5159      2.00000
    169      -8.4889      2.00000
    170      -8.4738      2.00000
    171      -8.4468      2.00000
    172      -8.4201      2.00000
    173      -8.4110      2.00000
    174      -8.3641      2.00000
    175      -8.3462      2.00000
    176      -8.2904      2.00000
    177      -8.2583      2.00000
    178      -8.2356      2.00000
    179      -8.2266      2.00000
    180      -8.1994      2.00000
    181      -8.1602      2.00000
    182      -8.0506      2.00000
    183      -8.0028      2.00000
    184      -7.9209      2.00000
    185      -7.8511      2.00000
    186      -7.8159      2.00000
    187      -7.7856      2.00000
    188      -7.7288      2.00000
    189      -7.7047      2.00000
    190      -7.6924      2.00000
    191      -7.6826      2.00000
    192      -7.6320      2.00000
    193      -7.5702      2.00000
    194      -7.4880      2.00000
    195      -7.4742      2.00000
    196      -7.4352      2.00000
    197      -7.3718      2.00000
    198      -7.2743      2.00000
    199      -7.2603      2.00000
    200      -7.2545      2.00000
    201      -7.0893      2.00000
    202      -7.0796      2.00000
    203      -6.9124      2.00000
    204      -6.7299      2.00000
    205      -6.6539      2.00000
    206      -6.5513      2.00000
    207      -6.5222      2.00000
    208      -6.5038      2.00000
    209      -6.4884      2.00000
    210      -6.4720      2.00000
    211      -6.4429      2.00000
    212      -6.4221      2.00000
    213      -6.3848      2.00000
    214      -6.3195      2.00000
    215      -6.2991      2.00000
    216      -6.2393      2.00000
    217      -6.2320      2.00000
    218      -5.8534      2.00000
    219      -5.7367      2.00000
    220      -5.6533      2.00000
    221      -5.6332      2.00000
    222      -5.6275      2.00000
    223      -5.6264      2.00000
    224      -5.5855      2.00000
    225      -5.5555      2.00000
    226      -5.5369      2.00000
    227      -5.4906      2.00000
    228      -5.4557      2.00000
    229      -5.4109      2.00000
    230      -5.4089      2.00000
    231      -5.3792      2.00000
    232      -5.2255      2.00000
    233      -5.2012      2.00000
    234      -5.1008      2.00000
    235      -5.0855      2.00000
    236      -5.0777      2.00000
    237      -5.0280      2.00000
    238      -4.9285      2.00000
    239      -4.8996      2.00000
    240      -4.8503      2.00000
    241      -4.8097      2.00000
    242      -4.8093      2.00000
    243      -4.7568      2.00000
    244      -4.6256      2.00000
    245      -4.6167      2.00000
    246      -4.5688      2.00000
    247      -4.5520      2.00000
    248      -4.5498      2.00000
    249      -4.4754      2.00000
    250      -4.4662      2.00000
    251      -4.4546      2.00000
    252      -4.3834      2.00000
    253      -4.3809      2.00000
    254      -4.3177      2.00000
    255      -4.3100      2.00000
    256      -4.3047      2.00000
    257      -4.2391      2.00000
    258      -4.2136      2.00000
    259      -4.1773      2.00000
    260      -4.1499      2.00000
    261      -4.0124      2.00000
    262      -3.9937      2.00000
    263      -3.8608      2.00000
    264      -3.8444      2.00000
    265      -3.6915      2.00000
    266      -3.6602      2.00000
    267      -3.4080      2.00000
    268      -3.3090      2.00000
    269      -2.8349      2.00000
    270      -2.7970      2.00000
    271      -2.7150      2.00000
    272      -2.7035      2.00000
    273      -2.6271      2.00000
    274      -2.6232      2.00000
    275      -2.5929      2.00000
    276      -2.5238      2.00000
    277      -2.4988      2.00000
    278      -2.4845      2.00000
    279      -2.3996      1.97825
    280      -2.3182      0.99478
    281      -2.3113      0.83909
    282      -2.2554      0.07439
    283      -1.3951      0.00000
    284      -0.7271      0.00000
    285      -0.6959      0.00000
    286      -0.6379      0.00000
    287      -0.3974      0.00000
    288      -0.3864      0.00000
    289       0.1193      0.00000
    290       0.1795      0.00000
    291       0.2948      0.00000
    292       0.5872      0.00000
    293       0.7403      0.00000
    294       0.9657      0.00000
    295       1.0943      0.00000
    296       1.1043      0.00000
    297       1.2023      0.00000
    298       1.3161      0.00000
    299       1.3648      0.00000
    300       1.5849      0.00000
    301       1.6310      0.00000
    302       1.7057      0.00000
    303       1.7652      0.00000
    304       1.8493      0.00000
    305       1.8536      0.00000
    306       1.9743      0.00000
    307       1.9787      0.00000
    308       2.0463      0.00000
    309       2.1033      0.00000
    310       2.1110      0.00000
    311       2.2255      0.00000
    312       2.2392      0.00000
    313       2.2873      0.00000
    314       2.4160      0.00000
    315       2.4815      0.00000
    316       2.5180      0.00000
    317       2.5930      0.00000
    318       2.6426      0.00000
    319       2.6641      0.00000
    320       2.6839      0.00000
    321       2.7194      0.00000
    322       2.7519      0.00000
    323       2.7981      0.00000
    324       2.8911      0.00000
    325       2.9167      0.00000
    326       2.9347      0.00000
    327       2.9524      0.00000
    328       3.0211      0.00000
    329       3.0404      0.00000
    330       3.0839      0.00000
    331       3.1190      0.00000
    332       3.1197      0.00000
    333       3.1378      0.00000
    334       3.1974      0.00000
    335       3.2825      0.00000
    336       3.3012      0.00000
    337       3.3465      0.00000
    338       3.3571      0.00000
    339       3.3672      0.00000
    340       3.4577      0.00000
    341       3.5271      0.00000
    342       3.5415      0.00000
    343       3.5728      0.00000
    344       3.5768      0.00000
    345       3.6288      0.00000
    346       3.6769      0.00000
    347       3.7266      0.00000
    348       3.8136      0.00000
    349       3.8940      0.00000
    350       3.9190      0.00000
    351       3.9273      0.00000
    352       3.9947      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9860      2.00000
      2     -31.9090      2.00000
      3     -31.4005      2.00000
      4     -31.4005      2.00000
      5     -30.2296      2.00000
      6     -30.2291      2.00000
      7     -30.2047      2.00000
      8     -30.1946      2.00000
      9     -28.9209      2.00000
     10     -28.9147      2.00000
     11     -28.9060      2.00000
     12     -28.8995      2.00000
     13     -26.5320      2.00000
     14     -26.5020      2.00000
     15     -26.4988      2.00000
     16     -26.2530      2.00000
     17     -26.2028      2.00000
     18     -26.2000      2.00000
     19     -25.7587      2.00000
     20     -25.7542      2.00000
     21     -25.1517      2.00000
     22     -25.1512      2.00000
     23     -24.9568      2.00000
     24     -24.9565      2.00000
     25     -24.9305      2.00000
     26     -24.8897      2.00000
     27     -24.8877      2.00000
     28     -24.8199      2.00000
     29     -24.7970      2.00000
     30     -24.7872      2.00000
     31     -24.7755      2.00000
     32     -24.7548      2.00000
     33     -24.7399      2.00000
     34     -24.7346      2.00000
     35     -24.7303      2.00000
     36     -24.6240      2.00000
     37     -24.5966      2.00000
     38     -24.5726      2.00000
     39     -24.5636      2.00000
     40     -24.5349      2.00000
     41     -23.8450      2.00000
     42     -23.8417      2.00000
     43     -23.4961      2.00000
     44     -23.1728      2.00000
     45     -23.1720      2.00000
     46     -22.9911      2.00000
     47     -22.9884      2.00000
     48     -22.3932      2.00000
     49     -22.3900      2.00000
     50     -22.3116      2.00000
     51     -20.9333      2.00000
     52     -20.9024      2.00000
     53     -20.7841      2.00000
     54     -20.7796      2.00000
     55     -20.7463      2.00000
     56     -20.7407      2.00000
     57     -20.7143      2.00000
     58     -20.7131      2.00000
     59     -20.6872      2.00000
     60     -20.6765      2.00000
     61     -20.6233      2.00000
     62     -20.6139      2.00000
     63     -17.4298      2.00000
     64     -17.3428      2.00000
     65     -17.1930      2.00000
     66     -17.0917      2.00000
     67     -16.9364      2.00000
     68     -16.1020      2.00000
     69     -16.0373      2.00000
     70     -15.7198      2.00000
     71     -15.5451      2.00000
     72     -15.4651      2.00000
     73     -15.3876      2.00000
     74     -15.3682      2.00000
     75     -15.3600      2.00000
     76     -15.0667      2.00000
     77     -15.0210      2.00000
     78     -15.0051      2.00000
     79     -15.0016      2.00000
     80     -14.9599      2.00000
     81     -14.9249      2.00000
     82     -14.9133      2.00000
     83     -14.8638      2.00000
     84     -14.8335      2.00000
     85     -14.7232      2.00000
     86     -14.7107      2.00000
     87     -14.3760      2.00000
     88     -14.2294      2.00000
     89     -14.2052      2.00000
     90     -14.2008      2.00000
     91     -13.9007      2.00000
     92     -13.8756      2.00000
     93     -13.7937      2.00000
     94     -13.7860      2.00000
     95     -13.7766      2.00000
     96     -13.7702      2.00000
     97     -13.7604      2.00000
     98     -13.7408      2.00000
     99     -13.7403      2.00000
    100     -13.7288      2.00000
    101     -13.7001      2.00000
    102     -13.6901      2.00000
    103     -13.6865      2.00000
    104     -13.6845      2.00000
    105     -13.2724      2.00000
    106     -13.2466      2.00000
    107     -12.8513      2.00000
    108     -12.8106      2.00000
    109     -12.7771      2.00000
    110     -12.7265      2.00000
    111     -12.6833      2.00000
    112     -12.6224      2.00000
    113     -12.6010      2.00000
    114     -12.4694      2.00000
    115     -12.4317      2.00000
    116     -12.2896      2.00000
    117     -12.2517      2.00000
    118     -12.1766      2.00000
    119     -11.9722      2.00000
    120     -11.8263      2.00000
    121     -11.7671      2.00000
    122     -11.5950      2.00000
    123     -11.5667      2.00000
    124     -11.4999      2.00000
    125     -11.4557      2.00000
    126     -11.3729      2.00000
    127     -11.3380      2.00000
    128     -11.3207      2.00000
    129     -11.2855      2.00000
    130     -11.2638      2.00000
    131     -11.1075      2.00000
    132     -11.0444      2.00000
    133     -10.9537      2.00000
    134     -10.9075      2.00000
    135     -10.8519      2.00000
    136     -10.8421      2.00000
    137     -10.7971      2.00000
    138     -10.7292      2.00000
    139     -10.6725      2.00000
    140     -10.6647      2.00000
    141     -10.4893      2.00000
    142     -10.4519      2.00000
    143     -10.4457      2.00000
    144     -10.3820      2.00000
    145     -10.3677      2.00000
    146     -10.2763      2.00000
    147      -9.7425      2.00000
    148      -9.7149      2.00000
    149      -9.4760      2.00000
    150      -9.4500      2.00000
    151      -9.3982      2.00000
    152      -9.3449      2.00000
    153      -9.3294      2.00000
    154      -9.2689      2.00000
    155      -9.1067      2.00000
    156      -9.0899      2.00000
    157      -9.0112      2.00000
    158      -8.9645      2.00000
    159      -8.8807      2.00000
    160      -8.8259      2.00000
    161      -8.8038      2.00000
    162      -8.7687      2.00000
    163      -8.7018      2.00000
    164      -8.6814      2.00000
    165      -8.6600      2.00000
    166      -8.6560      2.00000
    167      -8.6452      2.00000
    168      -8.5747      2.00000
    169      -8.5117      2.00000
    170      -8.4976      2.00000
    171      -8.4546      2.00000
    172      -8.3944      2.00000
    173      -8.3937      2.00000
    174      -8.3444      2.00000
    175      -8.3391      2.00000
    176      -8.3128      2.00000
    177      -8.2959      2.00000
    178      -8.2370      2.00000
    179      -8.2329      2.00000
    180      -8.1819      2.00000
    181      -8.1159      2.00000
    182      -7.9945      2.00000
    183      -7.9826      2.00000
    184      -7.9223      2.00000
    185      -7.8465      2.00000
    186      -7.8356      2.00000
    187      -7.7953      2.00000
    188      -7.7324      2.00000
    189      -7.7000      2.00000
    190      -7.6950      2.00000
    191      -7.6403      2.00000
    192      -7.6317      2.00000
    193      -7.5621      2.00000
    194      -7.5514      2.00000
    195      -7.4628      2.00000
    196      -7.4488      2.00000
    197      -7.3544      2.00000
    198      -7.2701      2.00000
    199      -7.2645      2.00000
    200      -7.2515      2.00000
    201      -7.1056      2.00000
    202      -7.0113      2.00000
    203      -6.9784      2.00000
    204      -6.7192      2.00000
    205      -6.6753      2.00000
    206      -6.5612      2.00000
    207      -6.5268      2.00000
    208      -6.5166      2.00000
    209      -6.5143      2.00000
    210      -6.4900      2.00000
    211      -6.4451      2.00000
    212      -6.4145      2.00000
    213      -6.3789      2.00000
    214      -6.3238      2.00000
    215      -6.2807      2.00000
    216      -6.2013      2.00000
    217      -6.1704      2.00000
    218      -5.8652      2.00000
    219      -5.7709      2.00000
    220      -5.6599      2.00000
    221      -5.6499      2.00000
    222      -5.6422      2.00000
    223      -5.6165      2.00000
    224      -5.5642      2.00000
    225      -5.5437      2.00000
    226      -5.5314      2.00000
    227      -5.4804      2.00000
    228      -5.4564      2.00000
    229      -5.4052      2.00000
    230      -5.4029      2.00000
    231      -5.3606      2.00000
    232      -5.2791      2.00000
    233      -5.2047      2.00000
    234      -5.1126      2.00000
    235      -5.0632      2.00000
    236      -5.0517      2.00000
    237      -4.9965      2.00000
    238      -4.9050      2.00000
    239      -4.8883      2.00000
    240      -4.8714      2.00000
    241      -4.8057      2.00000
    242      -4.7908      2.00000
    243      -4.7438      2.00000
    244      -4.6572      2.00000
    245      -4.6390      2.00000
    246      -4.5841      2.00000
    247      -4.5706      2.00000
    248      -4.5558      2.00000
    249      -4.4990      2.00000
    250      -4.4718      2.00000
    251      -4.4166      2.00000
    252      -4.3783      2.00000
    253      -4.3706      2.00000
    254      -4.3583      2.00000
    255      -4.3060      2.00000
    256      -4.2959      2.00000
    257      -4.2452      2.00000
    258      -4.2095      2.00000
    259      -4.2073      2.00000
    260      -4.1808      2.00000
    261      -4.0300      2.00000
    262      -3.9911      2.00000
    263      -3.8680      2.00000
    264      -3.8492      2.00000
    265      -3.6832      2.00000
    266      -3.6645      2.00000
    267      -3.4055      2.00000
    268      -3.3305      2.00000
    269      -2.8353      2.00000
    270      -2.7969      2.00000
    271      -2.7186      2.00000
    272      -2.7055      2.00000
    273      -2.6168      2.00000
    274      -2.6127      2.00000
    275      -2.5135      2.00000
    276      -2.4845      2.00000
    277      -2.4174      1.99487
    278      -2.3750      1.89039
    279      -2.3476      1.59072
    280      -2.3264      1.17900
    281      -2.3115      0.84522
    282      -2.3006      0.61329
    283      -1.5026      0.00000
    284      -1.3359      0.00000
    285      -1.0564      0.00000
    286      -0.9757      0.00000
    287       0.2029      0.00000
    288       0.2236      0.00000
    289       0.4725      0.00000
    290       0.4747      0.00000
    291       0.5079      0.00000
    292       0.5491      0.00000
    293       0.6493      0.00000
    294       0.7375      0.00000
    295       1.0356      0.00000
    296       1.0958      0.00000
    297       1.2243      0.00000
    298       1.3087      0.00000
    299       1.3360      0.00000
    300       1.4216      0.00000
    301       1.6020      0.00000
    302       1.7121      0.00000
    303       1.7190      0.00000
    304       1.8254      0.00000
    305       1.8779      0.00000
    306       2.0047      0.00000
    307       2.0096      0.00000
    308       2.0705      0.00000
    309       2.1520      0.00000
    310       2.2526      0.00000
    311       2.2556      0.00000
    312       2.3022      0.00000
    313       2.3408      0.00000
    314       2.3666      0.00000
    315       2.4667      0.00000
    316       2.4875      0.00000
    317       2.5703      0.00000
    318       2.6125      0.00000
    319       2.6486      0.00000
    320       2.6913      0.00000
    321       2.7158      0.00000
    322       2.7291      0.00000
    323       2.7570      0.00000
    324       2.7786      0.00000
    325       2.8316      0.00000
    326       2.8455      0.00000
    327       2.9232      0.00000
    328       2.9656      0.00000
    329       3.0182      0.00000
    330       3.1185      0.00000
    331       3.1912      0.00000
    332       3.2032      0.00000
    333       3.2428      0.00000
    334       3.2446      0.00000
    335       3.2768      0.00000
    336       3.2834      0.00000
    337       3.3318      0.00000
    338       3.3702      0.00000
    339       3.4315      0.00000
    340       3.4589      0.00000
    341       3.5030      0.00000
    342       3.5200      0.00000
    343       3.5329      0.00000
    344       3.5920      0.00000
    345       3.6109      0.00000
    346       3.6331      0.00000
    347       3.7119      0.00000
    348       3.7158      0.00000
    349       3.8214      0.00000
    350       3.8660      0.00000
    351       3.9102      0.00000
    352       3.9404      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.668  -0.306   0.000  -0.007   0.000   0.000  -0.007   0.000
 -0.306  -1.857   0.000  -0.010   0.001   0.000  -0.010   0.001
  0.000   0.000 -17.304  -0.000   0.000 -17.039  -0.000   0.000
 -0.007  -0.010  -0.000 -17.314  -0.005  -0.000 -17.047  -0.005
  0.000   0.001   0.000  -0.005 -17.313   0.000  -0.005 -17.047
  0.000   0.000 -17.039  -0.000   0.000 -16.770  -0.000   0.000
 -0.007  -0.010  -0.000 -17.047  -0.005  -0.000 -16.778  -0.005
  0.000   0.001   0.000  -0.005 -17.047   0.000  -0.005 -16.778
  0.000   0.000   0.001  -0.000   0.000   0.001  -0.000   0.000
 -0.000  -0.000  -0.009   0.000  -0.000  -0.008   0.000  -0.000
 -0.002  -0.000  -0.000  -0.011  -0.000  -0.000  -0.011  -0.000
 -0.004  -0.001  -0.000   0.001  -0.009  -0.000   0.001  -0.009
 -0.003  -0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.159   0.020   0.000   0.161  -0.020   0.000   0.000   0.001   0.003   0.002
 -0.003   0.280   0.000   0.365  -0.041   0.000  -0.272   0.030   0.000   0.000  -0.001  -0.022  -0.014
  0.000   0.000   4.227   0.000   0.000  -2.171   0.000   0.000  -0.035   0.088   0.000   0.000   0.000
 -0.159   0.365   0.000   3.423  -0.728   0.000  -1.485   0.652   0.000   0.000   0.101  -0.056  -0.034
  0.020  -0.041   0.000  -0.728   3.216   0.000   0.652  -1.275   0.000   0.000  -0.028   0.016   0.036
  0.000   0.000  -2.171   0.000   0.000   2.131   0.000   0.000   0.029  -0.065   0.000   0.000   0.000
  0.161  -0.272   0.000  -1.485   0.652   0.000   1.556  -0.580   0.000   0.000  -0.072   0.048   0.031
 -0.020   0.030   0.000   0.652  -1.275   0.000  -0.580   1.343   0.000   0.000   0.026  -0.000  -0.033
  0.000   0.000  -0.035   0.000   0.000   0.029   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.088   0.000   0.000  -0.065   0.000   0.000  -0.004   0.014   0.000   0.000   0.000
  0.001  -0.001   0.000   0.101  -0.028   0.000  -0.072   0.026   0.000   0.000   0.007  -0.002  -0.000
  0.003  -0.022   0.000  -0.056   0.016   0.000   0.048  -0.000   0.000   0.000  -0.002   0.005  -0.000
  0.002  -0.014   0.000  -0.034   0.036   0.000   0.031  -0.033   0.000   0.000  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193461
  Edisp (eV):   -9.31205

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  108565.54713108232.80097************     0.00000    -0.00000   305.18576
  Hartree117656.07292117603.26332************    -0.00000    -0.00000   261.99339
  E(xc)   -2502.17128 -2504.17464 -2501.03937     0.00000     0.00000     1.06073
  Local  ************************219027.19730     0.00000     0.00000  -556.27339
  n-local  -661.75061  -665.78712  -675.05416    -0.00000    -0.00000    -4.38689
  augment   148.77104   158.74996   159.54702    -0.00000    -0.00000    -0.66786
  Kinetic 10146.92634 10286.79732 10253.37455     0.00000     0.00000    -8.97490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.01843   -10.28365    -7.76778    -0.00000    -0.00000    -0.06562
  -------------------------------------------------------------------------------------
  Total       7.68527    11.39370     0.00575     0.00000     0.00000    -2.12878
  in kB       3.34188     4.95447     0.00250     0.00000     0.00000    -0.92568
  external pressure =        2.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+03 0.199E-11 0.689E+03   -.124E+03 -.795E-14 -.694E+03   -.468E+00 0.000E+00 0.397E+01   -.963E-02 -.104E-11 0.364E-01
   -.801E+02 0.606E-11 0.767E+02   0.809E+02 0.790E-14 -.795E+02   -.668E+00 0.000E+00 0.273E+01   0.706E-02 -.130E-11 0.325E-01
   0.630E+02 -.573E+02 0.468E+02   -.634E+02 0.571E+02 -.510E+02   0.289E+00 0.134E+00 0.402E+01   0.720E-02 -.497E-02 0.686E-01
   0.630E+02 0.573E+02 0.468E+02   -.634E+02 -.571E+02 -.510E+02   0.289E+00 -.134E+00 0.402E+01   0.720E-02 0.497E-02 0.686E-01
   -.772E+02 0.225E-16 0.799E+02   0.775E+02 0.258E-13 -.829E+02   -.252E+00 0.000E+00 0.284E+01   -.525E-02 0.642E-12 0.483E-01
   0.884E+02 0.136E-11 0.673E+03   -.883E+02 -.400E-13 -.678E+03   -.642E-01 0.000E+00 0.417E+01   -.294E-01 0.725E-12 0.106E+00
   -.570E+02 -.791E+02 0.705E+03   0.572E+02 0.786E+02 -.709E+03   -.106E+00 0.434E+00 0.410E+01   -.144E-01 0.313E-01 0.616E-01
   -.570E+02 0.791E+02 0.705E+03   0.572E+02 -.786E+02 -.709E+03   -.106E+00 -.434E+00 0.410E+01   -.144E-01 -.313E-01 0.616E-01
   0.198E+01 -.213E+01 0.868E+02   -.169E+01 0.174E+01 -.888E+02   -.216E+00 0.381E+00 0.226E+01   -.388E-03 -.130E-02 0.108E-01
   0.198E+01 0.213E+01 0.868E+02   -.169E+01 -.174E+01 -.888E+02   -.216E+00 -.381E+00 0.226E+01   -.388E-03 0.130E-02 0.108E-01
   -.168E+01 0.459E+01 -.261E+03   0.168E+01 -.428E+01 0.260E+03   -.231E-01 -.272E+00 0.139E+01   -.132E-03 0.237E-02 0.694E-02
   -.168E+01 -.459E+01 -.261E+03   0.168E+01 0.428E+01 0.260E+03   -.231E-01 0.272E+00 0.139E+01   -.132E-03 -.237E-02 0.694E-02
   0.127E+02 0.136E-12 -.294E+03   -.135E+02 0.102E-13 0.292E+03   0.633E+00 0.000E+00 0.253E+01   -.112E-01 0.827E-13 0.151E-01
   0.225E+02 -.102E-13 -.295E+03   -.226E+02 0.126E-14 0.293E+03   -.495E-03 0.000E+00 0.202E+01   0.914E-03 -.176E-12 0.433E-02
   0.398E+01 -.502E+01 -.263E+03   -.421E+01 0.486E+01 0.261E+03   0.315E+00 0.286E+00 0.194E+01   0.670E-03 0.752E-02 0.103E-01
   0.398E+01 0.502E+01 -.263E+03   -.421E+01 -.486E+01 0.261E+03   0.315E+00 -.286E+00 0.194E+01   0.670E-03 -.752E-02 0.103E-01
   -.197E+00 0.930E+01 -.429E+03   0.651E+00 -.944E+01 0.423E+03   -.280E+00 0.815E-01 0.633E+01   -.107E-01 0.115E-01 0.389E-01
   -.197E+00 -.930E+01 -.429E+03   0.651E+00 0.944E+01 0.423E+03   -.280E+00 -.815E-01 0.633E+01   -.107E-01 -.115E-01 0.389E-01
   -.850E+00 -.151E+02 -.422E+03   0.170E+01 0.154E+02 0.416E+03   -.823E+00 -.497E+00 0.599E+01   0.401E-02 0.580E-02 0.260E-01
   -.850E+00 0.151E+02 -.422E+03   0.170E+01 -.154E+02 0.416E+03   -.823E+00 0.497E+00 0.599E+01   0.401E-02 -.580E-02 0.260E-01
   0.785E+01 0.442E+01 0.778E+03   -.835E+01 -.552E+01 -.785E+03   0.827E+00 0.637E+00 0.583E+01   -.188E-02 0.181E-01 0.219E-01
   0.785E+01 -.442E+01 0.778E+03   -.835E+01 0.552E+01 -.785E+03   0.827E+00 -.637E+00 0.583E+01   -.188E-02 -.181E-01 0.219E-01
   0.281E+01 0.128E+02 0.767E+03   -.404E+01 -.131E+02 -.770E+03   0.129E+01 0.378E+00 0.262E+01   0.692E-02 0.286E-01 0.712E-01
   0.281E+01 -.128E+02 0.767E+03   -.404E+01 0.131E+02 -.770E+03   0.129E+01 -.378E+00 0.262E+01   0.692E-02 -.286E-01 0.712E-01
   0.827E+02 0.116E-11 0.116E+02   -.830E+02 -.693E-14 -.123E+02   0.311E+00 0.000E+00 0.746E+00   -.240E-03 -.909E-12 0.255E-01
   -.843E+02 -.100E-11 -.451E+03   0.845E+02 0.239E-14 0.450E+03   -.954E-01 0.000E+00 0.797E+00   0.326E-03 -.794E-12 0.264E-01
   -.364E+02 -.856E+02 -.191E+03   0.368E+02 0.859E+02 0.190E+03   -.377E+00 -.311E+00 0.996E+00   0.396E-02 0.138E-02 0.439E-01
   -.364E+02 0.856E+02 -.191E+03   0.368E+02 -.859E+02 0.190E+03   -.377E+00 0.311E+00 0.996E+00   0.396E-02 -.138E-02 0.439E-01
   -.237E+02 -.758E-12 0.409E+03   0.241E+02 -.579E-18 -.411E+03   -.342E+00 0.000E+00 0.166E+01   0.117E-01 0.395E-12 0.616E-01
   0.554E+02 0.963E-12 0.829E+03   -.558E+02 -.355E-14 -.831E+03   0.393E+00 0.000E+00 0.196E+01   -.144E-01 0.242E-12 0.415E-01
   0.148E+02 -.907E+02 0.575E+03   -.152E+02 0.906E+02 -.576E+03   0.333E+00 0.261E+00 0.167E+01   0.691E-02 0.195E-01 0.428E-01
   0.148E+02 0.907E+02 0.575E+03   -.152E+02 -.906E+02 -.576E+03   0.333E+00 -.261E+00 0.167E+01   0.691E-02 -.195E-01 0.428E-01
   -.635E+02 -.229E+03 -.696E+03   0.693E+02 0.264E+03 0.712E+03   -.564E+01 -.347E+02 -.162E+02   0.407E-02 0.605E-02 0.386E-01
   -.635E+02 0.229E+03 -.696E+03   0.693E+02 -.264E+03 0.712E+03   -.564E+01 0.347E+02 -.162E+02   0.407E-02 -.605E-02 0.386E-01
   -.730E+02 0.231E+03 -.678E+03   0.797E+02 -.265E+03 0.693E+03   -.666E+01 0.342E+02 -.149E+02   -.126E-01 0.125E-01 0.329E-01
   -.730E+02 -.231E+03 -.678E+03   0.797E+02 0.265E+03 0.693E+03   -.666E+01 -.342E+02 -.149E+02   -.126E-01 -.125E-01 0.329E-01
   0.251E+03 -.173E+02 -.522E+03   -.291E+03 0.263E+02 0.522E+03   0.401E+02 -.928E+01 -.565E+00   -.807E-02 0.192E-01 0.380E-01
   0.251E+03 0.173E+02 -.522E+03   -.291E+03 -.263E+02 0.522E+03   0.401E+02 0.928E+01 -.565E+00   -.807E-02 -.192E-01 0.380E-01
   -.102E+03 -.171E+03 -.662E+03   0.121E+03 0.198E+03 0.675E+03   -.198E+02 -.269E+02 -.135E+02   -.250E-01 0.967E-02 0.488E-01
   -.102E+03 0.171E+03 -.662E+03   0.121E+03 -.198E+03 0.675E+03   -.198E+02 0.269E+02 -.135E+02   -.250E-01 -.967E-02 0.488E-01
   -.966E+02 0.167E+03 -.650E+03   0.116E+03 -.196E+03 0.663E+03   -.198E+02 0.288E+02 -.130E+02   -.251E-02 0.617E-02 0.218E-01
   -.966E+02 -.167E+03 -.650E+03   0.116E+03 0.196E+03 0.663E+03   -.198E+02 -.288E+02 -.130E+02   -.251E-02 -.617E-02 0.218E-01
   0.236E+03 0.168E+02 -.550E+03   -.274E+03 -.267E+02 0.553E+03   0.381E+02 0.102E+02 -.343E+01   0.275E-02 0.424E-02 0.175E-01
   0.236E+03 -.168E+02 -.550E+03   -.274E+03 0.267E+02 0.553E+03   0.381E+02 -.102E+02 -.343E+01   0.275E-02 -.424E-02 0.175E-01
   -.531E+02 -.362E+02 0.973E+02   0.630E+02 0.394E+02 -.148E+03   -.993E+01 -.316E+01 0.512E+02   0.767E-02 0.479E-02 0.255E-01
   -.531E+02 0.362E+02 0.973E+02   0.630E+02 -.394E+02 -.148E+03   -.993E+01 0.316E+01 0.512E+02   0.767E-02 -.479E-02 0.255E-01
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 -----------------------------------------------------------------------------------------------
   -.270E+00 0.665E-10 -.257E+03   0.625E-12 0.185E-12 0.221E-11   0.385E+00 0.000E+00 0.254E+03   -.850E-01 0.112E-11 0.295E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.07688      8.02780      2.39602        -0.027094      0.000000     -0.087454
      4.84231      8.02780      5.10373         0.027849      0.000000      0.098000
      5.52468     12.92073      4.76848        -0.053130      0.038806     -0.008921
      5.52468      3.13487      4.76848        -0.053130     -0.038806     -0.008921
      0.20100      0.00000      5.05076         0.049860      0.000000      0.007328
      3.68381      0.00000      2.53499         0.018967      0.000000     -0.171718
      2.78100      5.12696      2.59177        -0.016773     -0.036325     -0.082806
      2.78100     10.92864      2.59177        -0.016773      0.036325     -0.082806
      9.02382     11.93020      3.73574         0.056820      0.002644      0.285795
      9.02382      4.12540      3.73574         0.056820     -0.002644      0.285795
      1.17475     11.79483      8.62619        -0.028956     -0.002108     -0.211213
      1.17475      4.26077      8.62619        -0.028956      0.002108     -0.211213
      8.31498      0.00000      8.90170        -0.207587      0.000000     -0.018561
      3.49444      8.02780      8.87906        -0.080410      0.000000      0.126745
      6.00762     12.32691      8.65676         0.091295      0.139402     -0.211541
      6.00762      3.72869      8.65676         0.091295     -0.139402     -0.211541
      8.46486     13.40190      7.14428         0.179740     -0.037375      0.030855
      8.46486      2.65370      7.14428         0.179740      0.037375      0.030855
      3.73452     10.71484      7.18206         0.027029     -0.192748     -0.320800
      3.73452      5.34076      7.18206         0.027029      0.192748     -0.320800
      9.45934      5.37104      1.02717         0.320269     -0.436007     -0.740629
      9.45934     10.68456      1.02717         0.320269      0.436007     -0.740629
      4.67255      2.78494      1.17330         0.073843      0.195684     -0.612647
      4.67255     13.27066      1.17330         0.073843     -0.195684     -0.612647
      1.54005      8.02780      5.19637         0.034097      0.000000      0.093721
      7.66961      8.02780      7.10148         0.092736      0.000000      0.185550
      2.79096     14.22702      5.93920        -0.005477     -0.041140      0.092002
      2.79096      1.82858      5.93920        -0.005477      0.041140      0.092002
      6.87634      0.00000      3.79197         0.013067      0.000000     -0.035447
      0.67487      0.00000      2.15580        -0.067596      0.000000      0.123529
      5.71483      6.07043      3.03851        -0.032951      0.038983      0.021690
      5.71483      9.98517      3.03851        -0.032951     -0.038983      0.021690
      4.28953     11.90642      7.89923         0.164493      0.263945      0.084207
      4.28953      4.14918      7.89923         0.164493     -0.263945      0.084207
      9.02095     12.18083      7.83596         0.038331     -0.162933     -0.045615
      9.02095      3.87477      7.83596         0.038331      0.162933     -0.045615
      7.00009     13.43909      7.43316         0.031692     -0.185906     -0.068822
      7.00009      2.61651      7.43316         0.031692      0.185906     -0.068822
      9.09933     14.58077      7.86353        -0.104172      0.136878     -0.021852
      9.09933      1.47483      7.86353        -0.104172     -0.136878     -0.021852
      4.35651      9.50065      7.84230         0.030474     -0.144640     -0.010623
      4.35651      6.55495      7.84230         0.030474      0.144640     -0.010623
      2.27529     10.67471      7.50807        -0.194199      0.265929     -0.019573
      2.27529      5.38089      7.50807        -0.194199     -0.265929     -0.019573
      8.74374     13.47377      5.73227        -0.021195     -0.041194      0.292305
      8.74374      2.58183      5.73227        -0.021195      0.041194      0.292305
      3.97693     10.71000      5.75537        -0.016972      0.152680      0.510336
      3.97693      5.34560      5.75537        -0.016972     -0.152680      0.510336
      1.65442      8.02780      8.11459         0.035388      0.000000      0.058537
      7.55026     10.89880      5.03470        -0.094270     -0.268678     -0.257669
      7.55026      5.15680      5.03470        -0.094270      0.268678     -0.257669
      1.92638     13.63181      8.63796        -0.022795      0.243152      0.129812
      1.92638      2.42379      8.63796        -0.022795     -0.243152      0.129812
      6.80108     10.50671      8.65370        -0.203587     -0.521226     -0.160975
      6.80108      5.54889      8.65370        -0.203587      0.521226     -0.160975
      0.75471     11.01561      5.12056         0.082780      0.110488      0.051679
      0.75471      5.03999      5.12056         0.082780     -0.110488      0.051679
      2.83987      8.02780      2.36389         0.342193      0.000000     -0.285609
      4.02830      3.96657      0.55734         0.048027     -0.179827      0.192478
      4.02830     12.08903      0.55734         0.048027      0.179827      0.192478
      8.71430      4.11712      0.78086         0.168989      0.244764      0.336320
      8.71430     11.93848      0.78086         0.168989     -0.244764      0.336320
      1.24278      5.22435      0.52340        -0.339441      0.138442      0.182210
      1.24278     10.83125      0.52340        -0.339441     -0.138442      0.182210
      8.79256      6.52471      0.41936        -0.087639      0.044661      0.097073
      8.79256      9.53089      0.41936        -0.087639     -0.044661      0.097073
      4.29580      1.54797      0.45948        -0.094365      0.082905      0.145105
      4.29580     14.50763      0.45948        -0.094365     -0.082905      0.145105
      6.15857      2.94387      1.03118        -0.065644      0.020937      0.123883
      6.15857     13.11173      1.03118        -0.065644     -0.020937      0.123883
      9.54014      5.60581      2.57590        -0.143725      0.024244     -0.288562
      9.54014     10.44979      2.57590        -0.143725     -0.024244     -0.288562
      4.28295      2.67835      2.63394         0.018186      0.057499     -0.077753
      4.28295     13.37725      2.63394         0.018186     -0.057499     -0.077753
      5.23467      8.02780     10.09211         0.039326      0.000000     -0.266325
      6.41347      0.00000      8.43234         0.272006      0.000000      0.016461
      0.52296      0.00000     10.03807         0.014849      0.000000     -0.354635
      0.87492      2.71209      3.49594         0.122096     -0.184284     -0.135449
      0.87492     13.34351      3.49594         0.122096      0.184284     -0.135449
      5.71056     13.46343     10.31143        -0.174985     -0.134639     -0.154937
      5.71056      2.59217     10.31143        -0.174985      0.134639     -0.154937
      0.70073     10.59025     10.16071        -0.078157     -0.335146     -0.087055
      0.70073      5.46535     10.16071        -0.078157      0.335146     -0.087055
      7.56905      2.96500      3.08651         0.078019     -0.112985      0.165925
      7.56905     13.09060      3.08651         0.078019      0.112985      0.165925
      5.49095      0.00000      6.19022         0.029115      0.000000      0.016486
      1.55190      8.02780      7.09480        -0.036452      0.000000     -0.178324
      0.76088      8.02780      8.49738        -0.145361      0.000000      0.039868
      6.86926     10.51592      4.33294         0.160774      0.195792      0.173783
      6.86926      5.53968      4.33294         0.160774     -0.195792      0.173783
      7.89497     10.09030      5.46342         0.108472      0.138670      0.052601
      7.89497      5.96530      5.46342         0.108472     -0.138670      0.052601
      2.43098     13.82319      7.74534        -0.046738     -0.089715     -0.058000
      2.43098      2.23241      7.74534        -0.046738      0.089715     -0.058000
      1.11098     14.18674      8.49340         0.045066     -0.143180     -0.022981
      1.11098      1.86886      8.49340         0.045066      0.143180     -0.022981
      7.55291     10.19012      8.09000        -0.089135      0.160507      0.102565
      7.55291      5.86548      8.09000        -0.089135     -0.160507      0.102565
      6.07840      9.87453      8.35376         0.080821      0.304516      0.181522
      6.07840      6.18107      8.35376         0.080821     -0.304516      0.181522
      0.91310     10.04826      5.00859         0.033435     -0.127814     -0.057738
      0.91310      6.00734      5.00859         0.033435      0.127814     -0.057738
      1.25696     11.25367      5.92065        -0.018654     -0.007229     -0.234666
      1.25696      4.80193      5.92065        -0.018654      0.007229     -0.234666
      2.61665      8.02780      3.31371         0.035550      0.000000      0.105754
      3.81906      8.02780      2.26994        -0.264004      0.000000      0.111867
      5.36267      8.02780     11.05333        -0.020678      0.000000      0.169089
      6.11938      8.02780      9.65817        -0.067530      0.000000      0.067638
      5.95386      0.00000      7.25462        -0.111826      0.000000      0.005749
      0.70789      0.00000     10.98800        -0.047274      0.000000      0.359986
      5.64268      0.00000      9.01391        -0.230693      0.000000      0.279185
      1.39558      0.00000      9.58035        -0.137906      0.000000      0.156190
      1.59659      2.50750      4.13120        -0.077823      0.109506     -0.073487
      1.59659     13.54810      4.13120        -0.077823     -0.109506     -0.073487
      0.79050      1.90463      2.89362         0.054377      0.105172     -0.003177
      0.79050     14.15097      2.89362         0.054377     -0.105172     -0.003177
      4.78833     13.60976     10.61952         0.071585     -0.057155      0.044264
      4.78833      2.44584     10.61952         0.071585      0.057155      0.044264
      6.11248     14.37329     10.25882         0.146812      0.069526      0.056624
      6.11248      1.68231     10.25882         0.146812     -0.069526      0.056624
      9.34432     10.39171     10.26628         0.059020      0.047359      0.099375
      9.34432      5.66389     10.26628         0.059020     -0.047359      0.099375
      1.15289      9.68267     10.18791         0.033674      0.253591      0.104999
      1.15289      6.37293     10.18791         0.033674     -0.253591      0.104999
      7.64302      1.98832      3.13139         0.048162     -0.016833      0.051446
      7.64302     14.06728      3.13139         0.048162      0.016833      0.051446
      7.06995      3.10304      2.18579        -0.113856     -0.008448     -0.119566
      7.06995     12.95256      2.18579        -0.113856      0.008448     -0.119566
      6.02002      0.00000      5.25488         0.127033      0.000000      0.126099
      4.51911      0.00000      6.06208        -0.186914      0.000000      0.206698
 -----------------------------------------------------------------------------------
    total drift:                                0.030302      0.000000      0.046065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.4683134492 eV

  energy  without entropy=     -661.3822680777  energy(sigma->0) =     -661.42529076
 
 d Force = 0.3345334E-01[-0.818E-02, 0.751E-01]  d Energy = 0.3147983E-01 0.197E-02
 d Force = 0.2666287E+03[ 0.267E+03, 0.266E+03]  d Ewald  = 0.2666304E+03-0.172E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1789039E-01  (-0.4153748E+01)
 number of electron     559.9999887 magnetization 
 augmentation part       34.4939256 magnetization 

  free energy =  -0.652173968866E+03  energy without entropy=  -0.652089260512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4046857E+00  (-0.4052277E+00)
 number of electron     559.9999893 magnetization 
 augmentation part       34.2231846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1057
  0.1057

  free energy =  -0.652578654516E+03  energy without entropy=  -0.652547188789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2615883E+00  (-0.4247025E+00)
 number of electron     559.9999889 magnetization 
 augmentation part       34.7473966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2028
  0.3268  0.0787

  free energy =  -0.652317066193E+03  energy without entropy=  -0.652269614036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.8840339E-01  (-0.2922231E+00)
 number of electron     559.9999880 magnetization 
 augmentation part       34.1912522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3179
  0.8087  0.0725  0.0725

  free energy =  -0.652405469579E+03  energy without entropy=  -0.652361866799E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1360241E+00  (-0.1694253E+00)
 number of electron     559.9999889 magnetization 
 augmentation part       34.5301435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3891
  0.7080  0.7080  0.0702  0.0702

  free energy =  -0.652269445484E+03  energy without entropy=  -0.652198592676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3502864E-02  (-0.1117328E-01)
 number of electron     559.9999888 magnetization 
 augmentation part       34.5244898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5296
  1.1255  1.1255  0.2565  0.0703  0.0703

  free energy =  -0.652265942620E+03  energy without entropy=  -0.652181075601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.3161592E-02  (-0.8319097E-02)
 number of electron     559.9999887 magnetization 
 augmentation part       34.4366722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6342
  1.8419  0.9847  0.6036  0.0703  0.0703  0.2341

  free energy =  -0.652262781028E+03  energy without entropy=  -0.652177721806E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1492723E-02  (-0.9001540E-03)
 number of electron     559.9999887 magnetization 
 augmentation part       34.4544557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6995
  2.2677  0.8946  0.6813  0.6813  0.0703  0.0703  0.2308

  free energy =  -0.652261288305E+03  energy without entropy=  -0.652173984244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.5057333E-03  (-0.1801330E-03)
 number of electron     559.9999887 magnetization 
 augmentation part       34.4544557 magnetization 

  free energy =  -0.652260782571E+03  energy without entropy=  -0.652174060473E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4387       2 -39.2742       3 -38.6481       4 -38.6481       5 -39.1678
       6 -37.4530       7 -37.4825       8 -37.4825       9 -42.3589      10 -42.3589
      11 -45.2908      12 -45.2908      13 -45.1220      14 -45.1290      15 -45.4116
      16 -45.4116      17-100.4916      18-100.4916      19-100.4661      20-100.4661
      21 -96.4651      22 -96.4651      23 -96.3842      24 -96.3842      25 -97.7599
      26 -97.9097      27 -97.5187      28 -97.5187      29 -97.1443      30 -95.7263
      31 -96.2246      32 -96.2246      33 -80.2434      34 -80.2434      35 -80.2449
      36 -80.2449      37 -80.2393      38 -80.2393      39 -80.2955      40 -80.2955
      41 -80.2484      42 -80.2484      43 -80.2603      44 -80.2603      45 -79.6337
      46 -79.6337      47 -79.6039      48 -79.6039      49 -80.3463      50 -78.6514
      51 -78.6514      52 -80.5362      53 -80.5362      54 -81.1958      55 -81.1958
      56 -79.1097      57 -79.1097      58 -77.5998      59 -76.2148      60 -76.2148
      61 -76.3399      62 -76.3399      63 -76.2898      64 -76.2898      65 -76.3171
      66 -76.3171      67 -76.1861      68 -76.1861      69 -76.5316      70 -76.5316
      71 -76.6243      72 -76.6243      73 -76.2343      74 -76.2343      75 -81.6525
      76 -79.4576      77 -81.9292      78 -78.4398      79 -78.4398      80 -81.9972
      81 -81.9972      82 -81.7686      83 -81.7686      84 -77.7602      85 -77.7602
      86 -79.8720      87 -42.7781      88 -44.3259      89 -41.1188      90 -41.1188
      91 -42.7137      92 -42.7137      93 -42.8595      94 -42.8595      95 -44.1350
      96 -44.1350      97 -44.4349      98 -44.4349      99 -44.3327     100 -44.3327
     101 -42.4993     102 -42.4993     103 -43.1608     104 -43.1608     105 -41.7052
     106 -41.4865     107 -45.4066     108 -45.1550     109 -41.5970     110 -45.6249
     111 -44.0741     112 -45.4981     113 -42.2226     114 -42.2226     115 -41.2690
     116 -41.2690     117 -45.5458     118 -45.5458     119 -45.0105     120 -45.0105
     121 -45.3476     122 -45.3476     123 -44.4789     124 -44.4789     125 -41.6472
     126 -41.6472     127 -39.9826     128 -39.9826     129 -41.6892     130 -43.3123
 
 
 
 E-fermi :  -2.3204     XC(G=0):  -4.1654     alpha+bet : -3.1975

 Fermi energy:        -2.3203548359

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0092      2.00000
      2     -31.9013      2.00000
      3     -31.3951      2.00000
      4     -31.3951      2.00000
      5     -30.2283      2.00000
      6     -30.2278      2.00000
      7     -30.1999      2.00000
      8     -30.1876      2.00000
      9     -28.8943      2.00000
     10     -28.8880      2.00000
     11     -28.8745      2.00000
     12     -28.8679      2.00000
     13     -26.5166      2.00000
     14     -26.4935      2.00000
     15     -26.4903      2.00000
     16     -26.2303      2.00000
     17     -26.2091      2.00000
     18     -26.2065      2.00000
     19     -25.7979      2.00000
     20     -25.7920      2.00000
     21     -25.1704      2.00000
     22     -25.1697      2.00000
     23     -24.9742      2.00000
     24     -24.9739      2.00000
     25     -24.9195      2.00000
     26     -24.8683      2.00000
     27     -24.8664      2.00000
     28     -24.7904      2.00000
     29     -24.7807      2.00000
     30     -24.7705      2.00000
     31     -24.7523      2.00000
     32     -24.7378      2.00000
     33     -24.7373      2.00000
     34     -24.6978      2.00000
     35     -24.6932      2.00000
     36     -24.6230      2.00000
     37     -24.6129      2.00000
     38     -24.5910      2.00000
     39     -24.5551      2.00000
     40     -24.5490      2.00000
     41     -23.8223      2.00000
     42     -23.8189      2.00000
     43     -23.4873      2.00000
     44     -23.1934      2.00000
     45     -23.1926      2.00000
     46     -23.0079      2.00000
     47     -23.0052      2.00000
     48     -22.4162      2.00000
     49     -22.4131      2.00000
     50     -22.3258      2.00000
     51     -20.9397      2.00000
     52     -20.9121      2.00000
     53     -20.7621      2.00000
     54     -20.7621      2.00000
     55     -20.7309      2.00000
     56     -20.7287      2.00000
     57     -20.7160      2.00000
     58     -20.7122      2.00000
     59     -20.6847      2.00000
     60     -20.6735      2.00000
     61     -20.5972      2.00000
     62     -20.5895      2.00000
     63     -17.4320      2.00000
     64     -17.3454      2.00000
     65     -17.1919      2.00000
     66     -17.0868      2.00000
     67     -16.9381      2.00000
     68     -16.1178      2.00000
     69     -16.0550      2.00000
     70     -15.7294      2.00000
     71     -15.5674      2.00000
     72     -15.4577      2.00000
     73     -15.3886      2.00000
     74     -15.3829      2.00000
     75     -15.3795      2.00000
     76     -15.0753      2.00000
     77     -15.0269      2.00000
     78     -14.9984      2.00000
     79     -14.9934      2.00000
     80     -14.9553      2.00000
     81     -14.9230      2.00000
     82     -14.9132      2.00000
     83     -14.8543      2.00000
     84     -14.8245      2.00000
     85     -14.7590      2.00000
     86     -14.6568      2.00000
     87     -14.3895      2.00000
     88     -14.2515      2.00000
     89     -14.2288      2.00000
     90     -14.2009      2.00000
     91     -13.9349      2.00000
     92     -13.9068      2.00000
     93     -13.7885      2.00000
     94     -13.7798      2.00000
     95     -13.7738      2.00000
     96     -13.7720      2.00000
     97     -13.7521      2.00000
     98     -13.7389      2.00000
     99     -13.7337      2.00000
    100     -13.7227      2.00000
    101     -13.7040      2.00000
    102     -13.6916      2.00000
    103     -13.6803      2.00000
    104     -13.6722      2.00000
    105     -13.3471      2.00000
    106     -13.3064      2.00000
    107     -12.8576      2.00000
    108     -12.8079      2.00000
    109     -12.7918      2.00000
    110     -12.7051      2.00000
    111     -12.6791      2.00000
    112     -12.6332      2.00000
    113     -12.6019      2.00000
    114     -12.5110      2.00000
    115     -12.3820      2.00000
    116     -12.2533      2.00000
    117     -12.2224      2.00000
    118     -12.1917      2.00000
    119     -12.0152      2.00000
    120     -11.8044      2.00000
    121     -11.7437      2.00000
    122     -11.5717      2.00000
    123     -11.5443      2.00000
    124     -11.4912      2.00000
    125     -11.4438      2.00000
    126     -11.3588      2.00000
    127     -11.3196      2.00000
    128     -11.3039      2.00000
    129     -11.2766      2.00000
    130     -11.2544      2.00000
    131     -11.0848      2.00000
    132     -11.0388      2.00000
    133     -10.9405      2.00000
    134     -10.9273      2.00000
    135     -10.8918      2.00000
    136     -10.8806      2.00000
    137     -10.8250      2.00000
    138     -10.7436      2.00000
    139     -10.6805      2.00000
    140     -10.6511      2.00000
    141     -10.4593      2.00000
    142     -10.4174      2.00000
    143     -10.3810      2.00000
    144     -10.3688      2.00000
    145     -10.3629      2.00000
    146     -10.2780      2.00000
    147      -9.7517      2.00000
    148      -9.7244      2.00000
    149      -9.5415      2.00000
    150      -9.5384      2.00000
    151      -9.3585      2.00000
    152      -9.2688      2.00000
    153      -9.2328      2.00000
    154      -9.1589      2.00000
    155      -9.1282      2.00000
    156      -9.0373      2.00000
    157      -9.0218      2.00000
    158      -8.9894      2.00000
    159      -8.9139      2.00000
    160      -8.9038      2.00000
    161      -8.8112      2.00000
    162      -8.7219      2.00000
    163      -8.7192      2.00000
    164      -8.6944      2.00000
    165      -8.6639      2.00000
    166      -8.6522      2.00000
    167      -8.5943      2.00000
    168      -8.5198      2.00000
    169      -8.4871      2.00000
    170      -8.4641      2.00000
    171      -8.4365      2.00000
    172      -8.4166      2.00000
    173      -8.4091      2.00000
    174      -8.3601      2.00000
    175      -8.3394      2.00000
    176      -8.2862      2.00000
    177      -8.2562      2.00000
    178      -8.2310      2.00000
    179      -8.2263      2.00000
    180      -8.2063      2.00000
    181      -8.1665      2.00000
    182      -8.0473      2.00000
    183      -7.9983      2.00000
    184      -7.9183      2.00000
    185      -7.8512      2.00000
    186      -7.8125      2.00000
    187      -7.7817      2.00000
    188      -7.7205      2.00000
    189      -7.6992      2.00000
    190      -7.6816      2.00000
    191      -7.6812      2.00000
    192      -7.6190      2.00000
    193      -7.5595      2.00000
    194      -7.4811      2.00000
    195      -7.4647      2.00000
    196      -7.4252      2.00000
    197      -7.3625      2.00000
    198      -7.2684      2.00000
    199      -7.2569      2.00000
    200      -7.2541      2.00000
    201      -7.0882      2.00000
    202      -7.0617      2.00000
    203      -6.8985      2.00000
    204      -6.7341      2.00000
    205      -6.6450      2.00000
    206      -6.5627      2.00000
    207      -6.5211      2.00000
    208      -6.4922      2.00000
    209      -6.4882      2.00000
    210      -6.4798      2.00000
    211      -6.4564      2.00000
    212      -6.4157      2.00000
    213      -6.4015      2.00000
    214      -6.3341      2.00000
    215      -6.2990      2.00000
    216      -6.2406      2.00000
    217      -6.2334      2.00000
    218      -5.8513      2.00000
    219      -5.7413      2.00000
    220      -5.6531      2.00000
    221      -5.6323      2.00000
    222      -5.6308      2.00000
    223      -5.6257      2.00000
    224      -5.5835      2.00000
    225      -5.5557      2.00000
    226      -5.5423      2.00000
    227      -5.4865      2.00000
    228      -5.4557      2.00000
    229      -5.4082      2.00000
    230      -5.4063      2.00000
    231      -5.3823      2.00000
    232      -5.2271      2.00000
    233      -5.2088      2.00000
    234      -5.1013      2.00000
    235      -5.0940      2.00000
    236      -5.0726      2.00000
    237      -5.0149      2.00000
    238      -4.9227      2.00000
    239      -4.8889      2.00000
    240      -4.8433      2.00000
    241      -4.8078      2.00000
    242      -4.8038      2.00000
    243      -4.7472      2.00000
    244      -4.6206      2.00000
    245      -4.6150      2.00000
    246      -4.5692      2.00000
    247      -4.5500      2.00000
    248      -4.5480      2.00000
    249      -4.4850      2.00000
    250      -4.4662      2.00000
    251      -4.4522      2.00000
    252      -4.3741      2.00000
    253      -4.3650      2.00000
    254      -4.3206      2.00000
    255      -4.2980      2.00000
    256      -4.2963      2.00000
    257      -4.2305      2.00000
    258      -4.2217      2.00000
    259      -4.1722      2.00000
    260      -4.1456      2.00000
    261      -4.0161      2.00000
    262      -4.0026      2.00000
    263      -3.8715      2.00000
    264      -3.8573      2.00000
    265      -3.7089      2.00000
    266      -3.6752      2.00000
    267      -3.4271      2.00000
    268      -3.3279      2.00000
    269      -2.8201      2.00000
    270      -2.7785      2.00000
    271      -2.7006      2.00000
    272      -2.6948      2.00000
    273      -2.6209      2.00000
    274      -2.6170      2.00000
    275      -2.5928      2.00000
    276      -2.5177      2.00000
    277      -2.4925      2.00000
    278      -2.4820      2.00000
    279      -2.3990      1.97393
    280      -2.3194      0.97878
    281      -2.3129      0.83370
    282      -2.2577      0.07630
    283      -1.3966      0.00000
    284      -0.7245      0.00000
    285      -0.6971      0.00000
    286      -0.6297      0.00000
    287      -0.4012      0.00000
    288      -0.3957      0.00000
    289       0.1268      0.00000
    290       0.1889      0.00000
    291       0.2944      0.00000
    292       0.5905      0.00000
    293       0.7649      0.00000
    294       0.9604      0.00000
    295       1.0930      0.00000
    296       1.1082      0.00000
    297       1.2047      0.00000
    298       1.3293      0.00000
    299       1.3744      0.00000
    300       1.5721      0.00000
    301       1.6311      0.00000
    302       1.7056      0.00000
    303       1.7721      0.00000
    304       1.8404      0.00000
    305       1.8536      0.00000
    306       1.9695      0.00000
    307       1.9789      0.00000
    308       2.0479      0.00000
    309       2.1090      0.00000
    310       2.1155      0.00000
    311       2.2222      0.00000
    312       2.2357      0.00000
    313       2.2887      0.00000
    314       2.4082      0.00000
    315       2.4670      0.00000
    316       2.5136      0.00000
    317       2.5893      0.00000
    318       2.6372      0.00000
    319       2.6474      0.00000
    320       2.6803      0.00000
    321       2.7179      0.00000
    322       2.7462      0.00000
    323       2.8016      0.00000
    324       2.8872      0.00000
    325       2.9164      0.00000
    326       2.9253      0.00000
    327       2.9501      0.00000
    328       3.0240      0.00000
    329       3.0399      0.00000
    330       3.0764      0.00000
    331       3.1182      0.00000
    332       3.1246      0.00000
    333       3.1289      0.00000
    334       3.1972      0.00000
    335       3.2850      0.00000
    336       3.2936      0.00000
    337       3.3402      0.00000
    338       3.3530      0.00000
    339       3.3707      0.00000
    340       3.4542      0.00000
    341       3.5258      0.00000
    342       3.5475      0.00000
    343       3.5737      0.00000
    344       3.5784      0.00000
    345       3.6284      0.00000
    346       3.6630      0.00000
    347       3.7167      0.00000
    348       3.8138      0.00000
    349       3.8981      0.00000
    350       3.9188      0.00000
    351       3.9239      0.00000
    352       3.9908      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0092      2.00000
      2     -31.9013      2.00000
      3     -31.3951      2.00000
      4     -31.3951      2.00000
      5     -30.2283      2.00000
      6     -30.2278      2.00000
      7     -30.1999      2.00000
      8     -30.1876      2.00000
      9     -28.8925      2.00000
     10     -28.8863      2.00000
     11     -28.8763      2.00000
     12     -28.8696      2.00000
     13     -26.5166      2.00000
     14     -26.4935      2.00000
     15     -26.4903      2.00000
     16     -26.2303      2.00000
     17     -26.2092      2.00000
     18     -26.2066      2.00000
     19     -25.7978      2.00000
     20     -25.7919      2.00000
     21     -25.1715      2.00000
     22     -25.1710      2.00000
     23     -24.9742      2.00000
     24     -24.9739      2.00000
     25     -24.9192      2.00000
     26     -24.8683      2.00000
     27     -24.8664      2.00000
     28     -24.7815      2.00000
     29     -24.7755      2.00000
     30     -24.7639      2.00000
     31     -24.7520      2.00000
     32     -24.7371      2.00000
     33     -24.7326      2.00000
     34     -24.7088      2.00000
     35     -24.7040      2.00000
     36     -24.6221      2.00000
     37     -24.6162      2.00000
     38     -24.5894      2.00000
     39     -24.5548      2.00000
     40     -24.5513      2.00000
     41     -23.8222      2.00000
     42     -23.8188      2.00000
     43     -23.4873      2.00000
     44     -23.1934      2.00000
     45     -23.1926      2.00000
     46     -23.0082      2.00000
     47     -23.0054      2.00000
     48     -22.4158      2.00000
     49     -22.4126      2.00000
     50     -22.3258      2.00000
     51     -20.9397      2.00000
     52     -20.9122      2.00000
     53     -20.7612      2.00000
     54     -20.7608      2.00000
     55     -20.7348      2.00000
     56     -20.7333      2.00000
     57     -20.7132      2.00000
     58     -20.7093      2.00000
     59     -20.6844      2.00000
     60     -20.6732      2.00000
     61     -20.5974      2.00000
     62     -20.5897      2.00000
     63     -17.4360      2.00000
     64     -17.3410      2.00000
     65     -17.1873      2.00000
     66     -17.0867      2.00000
     67     -16.9443      2.00000
     68     -16.1178      2.00000
     69     -16.0548      2.00000
     70     -15.7285      2.00000
     71     -15.5679      2.00000
     72     -15.4581      2.00000
     73     -15.3877      2.00000
     74     -15.3811      2.00000
     75     -15.3792      2.00000
     76     -15.0668      2.00000
     77     -15.0212      2.00000
     78     -15.0019      2.00000
     79     -14.9989      2.00000
     80     -14.9533      2.00000
     81     -14.9205      2.00000
     82     -14.9095      2.00000
     83     -14.8573      2.00000
     84     -14.8297      2.00000
     85     -14.7165      2.00000
     86     -14.7065      2.00000
     87     -14.3891      2.00000
     88     -14.2512      2.00000
     89     -14.2313      2.00000
     90     -14.2065      2.00000
     91     -13.9381      2.00000
     92     -13.9151      2.00000
     93     -13.7919      2.00000
     94     -13.7792      2.00000
     95     -13.7759      2.00000
     96     -13.7695      2.00000
     97     -13.7517      2.00000
     98     -13.7406      2.00000
     99     -13.7365      2.00000
    100     -13.7262      2.00000
    101     -13.7056      2.00000
    102     -13.6912      2.00000
    103     -13.6738      2.00000
    104     -13.6696      2.00000
    105     -13.3335      2.00000
    106     -13.3050      2.00000
    107     -12.8429      2.00000
    108     -12.7969      2.00000
    109     -12.7813      2.00000
    110     -12.7117      2.00000
    111     -12.6931      2.00000
    112     -12.6252      2.00000
    113     -12.5839      2.00000
    114     -12.4631      2.00000
    115     -12.4229      2.00000
    116     -12.2934      2.00000
    117     -12.2419      2.00000
    118     -12.1791      2.00000
    119     -12.0123      2.00000
    120     -11.8162      2.00000
    121     -11.7550      2.00000
    122     -11.5724      2.00000
    123     -11.5419      2.00000
    124     -11.4812      2.00000
    125     -11.4389      2.00000
    126     -11.3587      2.00000
    127     -11.3248      2.00000
    128     -11.3061      2.00000
    129     -11.2754      2.00000
    130     -11.2534      2.00000
    131     -11.0835      2.00000
    132     -11.0400      2.00000
    133     -10.9399      2.00000
    134     -10.9122      2.00000
    135     -10.8920      2.00000
    136     -10.8800      2.00000
    137     -10.7991      2.00000
    138     -10.7237      2.00000
    139     -10.6809      2.00000
    140     -10.6698      2.00000
    141     -10.4599      2.00000
    142     -10.4405      2.00000
    143     -10.3984      2.00000
    144     -10.3819      2.00000
    145     -10.3673      2.00000
    146     -10.2770      2.00000
    147      -9.7470      2.00000
    148      -9.7216      2.00000
    149      -9.4644      2.00000
    150      -9.4400      2.00000
    151      -9.3832      2.00000
    152      -9.3330      2.00000
    153      -9.3075      2.00000
    154      -9.2508      2.00000
    155      -9.0946      2.00000
    156      -9.0784      2.00000
    157      -9.0071      2.00000
    158      -8.9467      2.00000
    159      -8.8830      2.00000
    160      -8.8252      2.00000
    161      -8.7937      2.00000
    162      -8.7587      2.00000
    163      -8.6991      2.00000
    164      -8.6784      2.00000
    165      -8.6662      2.00000
    166      -8.6563      2.00000
    167      -8.6419      2.00000
    168      -8.5841      2.00000
    169      -8.5059      2.00000
    170      -8.4935      2.00000
    171      -8.4477      2.00000
    172      -8.3883      2.00000
    173      -8.3869      2.00000
    174      -8.3421      2.00000
    175      -8.3335      2.00000
    176      -8.3080      2.00000
    177      -8.2891      2.00000
    178      -8.2363      2.00000
    179      -8.2296      2.00000
    180      -8.1883      2.00000
    181      -8.1234      2.00000
    182      -7.9893      2.00000
    183      -7.9802      2.00000
    184      -7.9178      2.00000
    185      -7.8459      2.00000
    186      -7.8338      2.00000
    187      -7.7935      2.00000
    188      -7.7227      2.00000
    189      -7.7017      2.00000
    190      -7.6833      2.00000
    191      -7.6338      2.00000
    192      -7.6183      2.00000
    193      -7.5520      2.00000
    194      -7.5438      2.00000
    195      -7.4560      2.00000
    196      -7.4372      2.00000
    197      -7.3444      2.00000
    198      -7.2663      2.00000
    199      -7.2636      2.00000
    200      -7.2458      2.00000
    201      -7.1049      2.00000
    202      -6.9922      2.00000
    203      -6.9656      2.00000
    204      -6.7255      2.00000
    205      -6.6631      2.00000
    206      -6.5726      2.00000
    207      -6.5357      2.00000
    208      -6.5135      2.00000
    209      -6.5122      2.00000
    210      -6.4804      2.00000
    211      -6.4590      2.00000
    212      -6.4068      2.00000
    213      -6.3981      2.00000
    214      -6.3374      2.00000
    215      -6.2833      2.00000
    216      -6.2036      2.00000
    217      -6.1743      2.00000
    218      -5.8622      2.00000
    219      -5.7740      2.00000
    220      -5.6593      2.00000
    221      -5.6520      2.00000
    222      -5.6416      2.00000
    223      -5.6146      2.00000
    224      -5.5623      2.00000
    225      -5.5445      2.00000
    226      -5.5376      2.00000
    227      -5.4782      2.00000
    228      -5.4564      2.00000
    229      -5.4058      2.00000
    230      -5.4019      2.00000
    231      -5.3607      2.00000
    232      -5.2763      2.00000
    233      -5.2120      2.00000
    234      -5.1098      2.00000
    235      -5.0748      2.00000
    236      -5.0494      2.00000
    237      -4.9824      2.00000
    238      -4.8941      2.00000
    239      -4.8811      2.00000
    240      -4.8651      2.00000
    241      -4.8043      2.00000
    242      -4.7820      2.00000
    243      -4.7326      2.00000
    244      -4.6530      2.00000
    245      -4.6371      2.00000
    246      -4.5796      2.00000
    247      -4.5709      2.00000
    248      -4.5572      2.00000
    249      -4.5112      2.00000
    250      -4.4732      2.00000
    251      -4.4097      2.00000
    252      -4.3740      2.00000
    253      -4.3655      2.00000
    254      -4.3366      2.00000
    255      -4.3020      2.00000
    256      -4.2939      2.00000
    257      -4.2385      2.00000
    258      -4.2119      2.00000
    259      -4.2053      2.00000
    260      -4.1744      2.00000
    261      -4.0345      2.00000
    262      -4.0000      2.00000
    263      -3.8791      2.00000
    264      -3.8625      2.00000
    265      -3.7013      2.00000
    266      -3.6788      2.00000
    267      -3.4247      2.00000
    268      -3.3488      2.00000
    269      -2.8202      2.00000
    270      -2.7781      2.00000
    271      -2.7042      2.00000
    272      -2.6971      2.00000
    273      -2.6092      2.00000
    274      -2.6056      2.00000
    275      -2.5054      2.00000
    276      -2.4774      1.99999
    277      -2.4195      1.99497
    278      -2.3753      1.87982
    279      -2.3499      1.59692
    280      -2.3285      1.18303
    281      -2.3127      0.82787
    282      -2.3045      0.65470
    283      -1.5010      0.00000
    284      -1.3194      0.00000
    285      -1.0607      0.00000
    286      -0.9787      0.00000
    287       0.2082      0.00000
    288       0.2252      0.00000
    289       0.4657      0.00000
    290       0.4727      0.00000
    291       0.5074      0.00000
    292       0.5590      0.00000
    293       0.6565      0.00000
    294       0.7401      0.00000
    295       1.0360      0.00000
    296       1.1041      0.00000
    297       1.2419      0.00000
    298       1.3068      0.00000
    299       1.3452      0.00000
    300       1.4123      0.00000
    301       1.6044      0.00000
    302       1.7079      0.00000
    303       1.7204      0.00000
    304       1.8298      0.00000
    305       1.8804      0.00000
    306       1.9902      0.00000
    307       2.0030      0.00000
    308       2.0665      0.00000
    309       2.1504      0.00000
    310       2.2552      0.00000
    311       2.2581      0.00000
    312       2.3052      0.00000
    313       2.3445      0.00000
    314       2.3597      0.00000
    315       2.4693      0.00000
    316       2.4838      0.00000
    317       2.5653      0.00000
    318       2.6094      0.00000
    319       2.6419      0.00000
    320       2.6707      0.00000
    321       2.7113      0.00000
    322       2.7236      0.00000
    323       2.7561      0.00000
    324       2.7721      0.00000
    325       2.8295      0.00000
    326       2.8403      0.00000
    327       2.9233      0.00000
    328       2.9656      0.00000
    329       3.0158      0.00000
    330       3.1031      0.00000
    331       3.1892      0.00000
    332       3.2033      0.00000
    333       3.2340      0.00000
    334       3.2460      0.00000
    335       3.2676      0.00000
    336       3.2778      0.00000
    337       3.3247      0.00000
    338       3.3699      0.00000
    339       3.4325      0.00000
    340       3.4599      0.00000
    341       3.5105      0.00000
    342       3.5265      0.00000
    343       3.5490      0.00000
    344       3.5925      0.00000
    345       3.5997      0.00000
    346       3.6370      0.00000
    347       3.7014      0.00000
    348       3.7157      0.00000
    349       3.8252      0.00000
    350       3.8787      0.00000
    351       3.9181      0.00000
    352       3.9420      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.669  -0.302   0.000  -0.007   0.000   0.000  -0.007   0.000
 -0.302  -1.860   0.000  -0.010   0.001   0.000  -0.010   0.001
  0.000   0.000 -17.300   0.000   0.000 -17.034   0.000   0.000
 -0.007  -0.010   0.000 -17.309  -0.006   0.000 -17.043  -0.005
  0.000   0.001   0.000  -0.006 -17.308   0.000  -0.005 -17.042
  0.000   0.000 -17.034   0.000   0.000 -16.765   0.000   0.000
 -0.007  -0.010   0.000 -17.043  -0.005   0.000 -16.774  -0.005
  0.000   0.001   0.000  -0.005 -17.042   0.000  -0.005 -16.773
  0.000   0.000   0.001   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.009   0.000   0.000  -0.008   0.000   0.000
 -0.002  -0.000  -0.000  -0.011  -0.000  -0.000  -0.011  -0.000
 -0.004  -0.001   0.000   0.001  -0.009   0.000   0.001  -0.009
 -0.003  -0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.157   0.023   0.000   0.160  -0.023   0.000   0.000   0.001   0.003   0.002
 -0.003   0.280   0.000   0.356  -0.038   0.000  -0.263   0.026   0.000   0.000  -0.002  -0.022  -0.014
  0.000   0.000   4.229   0.000   0.000  -2.172   0.000   0.000  -0.034   0.086   0.000   0.000   0.000
 -0.157   0.356   0.000   3.401  -0.739   0.000  -1.467   0.662   0.000   0.000   0.100  -0.055  -0.034
  0.023  -0.038   0.000  -0.739   3.234   0.000   0.662  -1.291   0.000   0.000  -0.028   0.015   0.035
  0.000   0.000  -2.172   0.000   0.000   2.131   0.000   0.000   0.028  -0.063   0.000   0.000   0.000
  0.160  -0.263   0.000  -1.467   0.662   0.000   1.541  -0.587   0.000   0.000  -0.071   0.047   0.031
 -0.023   0.026   0.000   0.662  -1.291   0.000  -0.587   1.359   0.000   0.000   0.026   0.001  -0.033
  0.000   0.000  -0.034   0.000   0.000   0.028   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.086   0.000   0.000  -0.063   0.000   0.000  -0.004   0.014   0.000   0.000   0.000
  0.001  -0.002   0.000   0.100  -0.028   0.000  -0.071   0.026   0.000   0.000   0.007  -0.002  -0.000
  0.003  -0.022   0.000  -0.055   0.015   0.000   0.047   0.001   0.000   0.000  -0.002   0.005  -0.000
  0.002  -0.014   0.000  -0.034   0.035   0.000   0.031  -0.033   0.000   0.000  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193464
  Edisp (eV):   -9.30370

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  108353.71915108000.17221************    -0.00000    -0.00000   300.61469
  Hartree117437.21948117372.74778************    -0.00000    -0.00000   259.54403
  E(xc)   -2502.13064 -2504.17356 -2501.07398    -0.00000    -0.00000     1.05610
  Local  ************************218564.08593     0.00000     0.00000  -548.76648
  n-local  -661.89704  -665.59401  -675.00250     0.00000    -0.00000    -4.39045
  augment   148.59204   158.71127   159.63187     0.00000    -0.00000    -0.73618
  Kinetic 10144.16601 10286.15237 10254.81990     0.00000     0.00000    -9.49103
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.01461   -10.24520    -7.74745    -0.00000     0.00000    -0.06223
  -------------------------------------------------------------------------------------
  Total       7.13538    10.51351    -0.70232     0.00000     0.00000    -2.23157
  in kB       3.10277     4.57172    -0.30540     0.00000     0.00000    -0.97038
  external pressure =        2.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+03 -.673E-11 0.692E+03   -.124E+03 -.293E-13 -.696E+03   -.500E+00 0.000E+00 0.394E+01   -.138E+00 -.425E-12 0.926E-01
   -.804E+02 -.283E-11 0.744E+02   0.812E+02 -.497E-13 -.771E+02   -.670E+00 0.000E+00 0.274E+01   0.324E-02 -.150E-12 -.603E-01
   0.635E+02 -.582E+02 0.489E+02   -.639E+02 0.581E+02 -.528E+02   0.259E+00 0.128E+00 0.402E+01   -.345E-01 0.184E-01 -.235E+00
   0.635E+02 0.582E+02 0.489E+02   -.639E+02 -.581E+02 -.528E+02   0.259E+00 -.128E+00 0.402E+01   -.345E-01 -.184E-01 -.235E+00
   -.773E+02 0.878E-12 0.794E+02   0.775E+02 0.400E-13 -.821E+02   -.261E+00 0.000E+00 0.281E+01   0.332E-01 0.115E-11 -.209E+00
   0.873E+02 0.188E-11 0.675E+03   -.874E+02 -.142E-13 -.680E+03   -.847E-01 0.000E+00 0.415E+01   0.124E+00 0.557E-15 -.396E+00
   -.575E+02 -.786E+02 0.706E+03   0.575E+02 0.783E+02 -.710E+03   -.793E-01 0.425E+00 0.409E+01   0.202E+00 -.156E+00 -.934E-01
   -.575E+02 0.786E+02 0.706E+03   0.575E+02 -.783E+02 -.710E+03   -.793E-01 -.425E+00 0.409E+01   0.202E+00 0.156E+00 -.934E-01
   0.182E+01 -.150E+01 0.876E+02   -.154E+01 0.112E+01 -.896E+02   -.159E+00 0.240E+00 0.214E+01   -.617E-02 0.177E-01 -.459E-02
   0.182E+01 0.150E+01 0.876E+02   -.154E+01 -.112E+01 -.896E+02   -.159E+00 -.240E+00 0.214E+01   -.617E-02 -.177E-01 -.459E-02
   -.129E+01 0.496E+01 -.261E+03   0.131E+01 -.461E+01 0.259E+03   -.654E-01 -.270E+00 0.132E+01   0.464E-02 -.225E-01 -.116E-01
   -.129E+01 -.496E+01 -.261E+03   0.131E+01 0.461E+01 0.259E+03   -.654E-01 0.270E+00 0.132E+01   0.464E-02 0.225E-01 -.116E-01
   0.129E+02 0.393E-12 -.294E+03   -.138E+02 0.319E-14 0.291E+03   0.603E+00 0.000E+00 0.248E+01   0.233E-01 0.372E-12 -.362E-01
   0.227E+02 -.295E-12 -.294E+03   -.227E+02 0.734E-14 0.293E+03   0.285E-01 0.000E+00 0.202E+01   -.896E-02 -.163E-12 -.628E-03
   0.388E+01 -.594E+01 -.262E+03   -.413E+01 0.574E+01 0.260E+03   0.353E+00 0.412E+00 0.187E+01   -.528E-02 -.311E-01 -.246E-01
   0.388E+01 0.594E+01 -.262E+03   -.413E+01 -.574E+01 0.260E+03   0.353E+00 -.412E+00 0.187E+01   -.528E-02 0.311E-01 -.246E-01
   0.887E+00 0.911E+01 -.428E+03   -.356E+00 -.917E+01 0.422E+03   -.372E+00 0.296E-01 0.633E+01   0.174E-01 -.525E-01 -.122E+00
   0.887E+00 -.911E+01 -.428E+03   -.356E+00 0.917E+01 0.422E+03   -.372E+00 -.296E-01 0.633E+01   0.174E-01 0.525E-01 -.122E+00
   -.839E+00 -.145E+02 -.423E+03   0.170E+01 0.149E+02 0.416E+03   -.946E+00 -.390E+00 0.644E+01   -.776E-02 -.340E-01 -.591E-01
   -.839E+00 0.145E+02 -.423E+03   0.170E+01 -.149E+02 0.416E+03   -.946E+00 0.390E+00 0.644E+01   -.776E-02 0.340E-01 -.591E-01
   0.937E+01 0.508E+01 0.780E+03   -.977E+01 -.606E+01 -.787E+03   0.745E+00 0.759E+00 0.580E+01   -.329E-02 -.481E-01 0.109E+00
   0.937E+01 -.508E+01 0.780E+03   -.977E+01 0.606E+01 -.787E+03   0.745E+00 -.759E+00 0.580E+01   -.329E-02 0.481E-01 0.109E+00
   0.346E+01 0.129E+02 0.767E+03   -.460E+01 -.130E+02 -.770E+03   0.123E+01 0.393E+00 0.274E+01   -.391E-01 -.120E+00 -.248E+00
   0.346E+01 -.129E+02 0.767E+03   -.460E+01 0.130E+02 -.770E+03   0.123E+01 -.393E+00 0.274E+01   -.391E-01 0.120E+00 -.248E+00
   0.825E+02 -.712E-12 0.120E+02   -.828E+02 -.215E-13 -.126E+02   0.325E+00 0.000E+00 0.742E+00   0.247E-01 0.162E-12 -.111E-01
   -.837E+02 -.485E-12 -.456E+03   0.839E+02 0.238E-13 0.455E+03   -.792E-01 0.000E+00 0.815E+00   0.128E-01 -.206E-12 -.108E-01
   -.375E+02 -.861E+02 -.192E+03   0.379E+02 0.864E+02 0.191E+03   -.367E+00 -.314E+00 0.980E+00   0.937E-02 -.165E-01 -.145E+00
   -.375E+02 0.861E+02 -.192E+03   0.379E+02 -.864E+02 0.191E+03   -.367E+00 0.314E+00 0.980E+00   0.937E-02 0.165E-01 -.145E+00
   -.225E+02 -.794E-12 0.407E+03   0.229E+02 0.178E-13 -.408E+03   -.346E+00 0.000E+00 0.165E+01   -.664E-01 0.101E-11 -.191E+00
   0.549E+02 0.578E-12 0.828E+03   -.554E+02 0.120E-13 -.830E+03   0.423E+00 0.000E+00 0.194E+01   0.587E-01 0.618E-12 -.916E-01
   0.152E+02 -.901E+02 0.572E+03   -.155E+02 0.901E+02 -.573E+03   0.308E+00 0.270E+00 0.165E+01   -.609E-01 -.886E-01 -.530E-01
   0.152E+02 0.901E+02 0.572E+03   -.155E+02 -.901E+02 -.573E+03   0.308E+00 -.270E+00 0.165E+01   -.609E-01 0.886E-01 -.530E-01
   -.623E+02 -.227E+03 -.697E+03   0.677E+02 0.262E+03 0.714E+03   -.528E+01 -.343E+02 -.164E+02   -.210E-01 -.536E-01 -.534E-01
   -.623E+02 0.227E+03 -.697E+03   0.677E+02 -.262E+03 0.714E+03   -.528E+01 0.343E+02 -.164E+02   -.210E-01 0.536E-01 -.534E-01
   -.716E+02 0.230E+03 -.678E+03   0.781E+02 -.264E+03 0.693E+03   -.648E+01 0.341E+02 -.149E+02   0.177E-01 -.682E-01 -.658E-01
   -.716E+02 -.230E+03 -.678E+03   0.781E+02 0.264E+03 0.693E+03   -.648E+01 -.341E+02 -.149E+02   0.177E-01 0.682E-01 -.658E-01
   0.251E+03 -.179E+02 -.516E+03   -.291E+03 0.269E+02 0.516E+03   0.402E+02 -.911E+01 -.587E-01   -.145E-01 -.715E-01 -.171E+00
   0.251E+03 0.179E+02 -.516E+03   -.291E+03 -.269E+02 0.516E+03   0.402E+02 0.911E+01 -.587E-01   -.145E-01 0.715E-01 -.171E+00
   -.101E+03 -.171E+03 -.662E+03   0.120E+03 0.198E+03 0.675E+03   -.199E+02 -.269E+02 -.136E+02   0.529E-01 -.514E-01 -.145E+00
   -.101E+03 0.171E+03 -.662E+03   0.120E+03 -.198E+03 0.675E+03   -.199E+02 0.269E+02 -.136E+02   0.529E-01 0.514E-01 -.145E+00
   -.955E+02 0.167E+03 -.649E+03   0.115E+03 -.196E+03 0.662E+03   -.197E+02 0.288E+02 -.132E+02   -.282E-01 -.390E-01 -.170E-01
   -.955E+02 -.167E+03 -.649E+03   0.115E+03 0.196E+03 0.662E+03   -.197E+02 -.288E+02 -.132E+02   -.282E-01 0.390E-01 -.170E-01
   0.235E+03 0.171E+02 -.546E+03   -.273E+03 -.268E+02 0.549E+03   0.380E+02 0.991E+01 -.308E+01   -.135E-01 -.325E-01 -.473E-01
   0.235E+03 -.171E+02 -.546E+03   -.273E+03 0.268E+02 0.549E+03   0.380E+02 -.991E+01 -.308E+01   -.135E-01 0.325E-01 -.473E-01
   -.551E+02 -.359E+02 0.969E+02   0.655E+02 0.390E+02 -.147E+03   -.105E+02 -.314E+01 0.510E+02   0.289E-01 -.812E-02 -.121E+00
   -.551E+02 0.359E+02 0.969E+02   0.655E+02 -.390E+02 -.147E+03   -.105E+02 0.314E+01 0.510E+02   0.289E-01 0.812E-02 -.121E+00
   -.342E+02 -.276E+00 0.125E+03   0.425E+02 0.405E+00 -.177E+03   -.832E+01 -.184E-01 0.528E+02   0.111E-01 0.953E-02 -.668E-01
   -.342E+02 0.276E+00 0.125E+03   0.425E+02 -.405E+00 -.177E+03   -.832E+01 0.184E-01 0.528E+02   0.111E-01 -.953E-02 -.668E-01
   0.790E+02 -.517E-12 -.660E+03   -.517E+02 0.144E-15 0.671E+03   -.272E+02 0.000E+00 -.106E+02   0.375E-02 -.226E-12 0.442E-01
   -.399E+01 0.726E+02 -.239E+02   0.580E+01 -.360E+02 0.286E+02   -.185E+01 -.368E+02 -.484E+01   -.234E-01 0.119E-01 -.577E-01
   -.399E+01 -.726E+02 -.239E+02   0.580E+01 0.360E+02 0.286E+02   -.185E+01 0.368E+02 -.484E+01   -.234E-01 -.119E-01 -.577E-01
   -.107E+03 -.333E+02 -.803E+03   0.125E+03 0.203E+02 0.830E+03   -.180E+02 0.133E+02 -.268E+02   -.313E-02 -.789E-01 -.596E-01
   -.107E+03 0.333E+02 -.803E+03   0.125E+03 -.203E+02 0.830E+03   -.180E+02 -.133E+02 -.268E+02   -.313E-02 0.789E-01 -.596E-01
   -.705E+02 0.167E+02 -.789E+03   0.724E+02 0.331E+01 0.817E+03   -.192E+01 -.204E+02 -.275E+02   -.198E-01 -.443E-01 -.358E-01
   -.705E+02 -.167E+02 -.789E+03   0.724E+02 -.331E+01 0.817E+03   -.192E+01 0.204E+02 -.275E+02   -.198E-01 0.443E-01 -.358E-01
   0.173E+02 0.318E+02 0.443E+01   -.380E+02 -.108E+02 -.271E+02   0.207E+02 -.210E+02 0.227E+02   0.191E-01 -.241E-02 -.518E-01
   0.173E+02 -.318E+02 0.443E+01   -.380E+02 0.108E+02 -.271E+02   0.207E+02 0.210E+02 0.227E+02   0.191E-01 0.241E-02 -.518E-01
   -.154E+02 -.637E-13 0.647E+03   -.152E+02 0.196E-13 -.683E+03   0.306E+02 0.000E+00 0.353E+02   0.912E-01 -.171E-12 -.663E-02
   0.875E+02 -.223E+03 0.991E+03   -.107E+03 0.261E+03 -.101E+04   0.197E+02 -.379E+02 0.239E+02   0.120E+00 -.254E+00 0.237E-01
   0.875E+02 0.223E+03 0.991E+03   -.107E+03 -.261E+03 -.101E+04   0.197E+02 0.379E+02 0.239E+02   0.120E+00 0.254E+00 0.237E-01
   0.111E+03 0.267E+03 0.901E+03   -.135E+03 -.309E+03 -.912E+03   0.244E+02 0.421E+02 0.114E+02   -.107E+00 -.204E+00 0.940E-03
   0.111E+03 -.267E+03 0.901E+03   -.135E+03 0.309E+03 -.912E+03   0.244E+02 -.421E+02 0.114E+02   -.107E+00 0.204E+00 0.940E-03
   -.241E+03 0.157E+02 0.980E+03   0.285E+03 -.202E+02 -.100E+04   -.444E+02 0.478E+01 0.206E+02   0.185E+00 -.994E-01 -.160E-01
   -.241E+03 -.157E+02 0.980E+03   0.285E+03 0.202E+02 -.100E+04   -.444E+02 -.478E+01 0.206E+02   0.185E+00 0.994E-01 -.160E-01
   0.152E+03 -.188E+03 0.994E+03   -.174E+03 0.226E+03 -.102E+04   0.223E+02 -.380E+02 0.245E+02   -.115E+00 -.329E-02 -.283E-01
   0.152E+03 0.188E+03 0.994E+03   -.174E+03 -.226E+03 -.102E+04   0.223E+02 0.380E+02 0.245E+02   -.115E+00 0.329E-02 -.283E-01
   0.773E+02 0.224E+03 0.101E+04   -.888E+02 -.263E+03 -.104E+04   0.114E+02 0.397E+02 0.274E+02   0.548E-01 0.427E-01 0.480E-01
   0.773E+02 -.224E+03 0.101E+04   -.888E+02 0.263E+03 -.104E+04   0.114E+02 -.397E+02 0.274E+02   0.548E-01 -.427E-01 0.480E-01
   -.242E+03 0.163E+02 0.870E+03   0.284E+03 -.125E+02 -.884E+03   -.414E+02 -.364E+01 0.140E+02   -.280E+00 -.152E+00 -.424E-01
   -.242E+03 -.163E+02 0.870E+03   0.284E+03 0.125E+02 -.884E+03   -.414E+02 0.364E+01 0.140E+02   -.280E+00 0.152E+00 -.424E-01
   -.302E+01 -.836E+02 0.295E+03   0.798E+01 0.970E+02 -.265E+03   -.518E+01 -.135E+02 -.302E+02   0.171E-01 -.205E-01 0.919E-01
   -.302E+01 0.836E+02 0.295E+03   0.798E+01 -.970E+02 -.265E+03   -.518E+01 0.135E+02 -.302E+02   0.171E-01 0.205E-01 0.919E-01
   0.990E+02 0.496E+02 0.287E+03   -.111E+03 -.525E+02 -.250E+03   0.116E+02 0.304E+01 -.378E+02   0.392E-01 -.593E-01 -.317E+00
   0.990E+02 -.496E+02 0.287E+03   -.111E+03 0.525E+02 -.250E+03   0.116E+02 -.304E+01 -.378E+02   0.392E-01 0.593E-01 -.317E+00
   0.680E+01 0.105E-11 -.914E+03   -.386E+02 -.168E-15 0.897E+03   0.318E+02 0.000E+00 0.175E+02   -.727E-01 -.100E-11 -.164E-01
   0.600E+02 -.103E-11 -.719E+03   -.366E+02 -.124E-13 0.706E+03   -.230E+02 0.000E+00 0.132E+02   -.649E-01 0.152E-11 -.249E+00
   -.130E+02 -.680E-12 -.907E+03   -.201E+02 -.117E-14 0.890E+03   0.329E+02 0.000E+00 0.161E+02   0.873E-01 0.922E-12 -.119E-01
   -.221E+02 0.392E+02 0.384E+03   0.488E+01 -.121E+02 -.390E+03   0.173E+02 -.271E+02 0.644E+01   0.517E-01 -.597E-01 -.863E-01
   -.221E+02 -.392E+02 0.384E+03   0.488E+01 0.121E+02 -.390E+03   0.173E+02 0.271E+02 0.644E+01   0.517E-01 0.597E-01 -.863E-01
   0.979E+01 0.278E+02 -.903E+03   0.997E+01 -.571E+02 0.904E+03   -.199E+02 0.294E+02 -.536E+00   -.292E-01 -.227E+00 0.202E-03
   0.979E+01 -.278E+02 -.903E+03   0.997E+01 0.571E+02 0.904E+03   -.199E+02 -.294E+02 -.536E+00   -.292E-01 0.227E+00 0.202E-03
   -.152E+01 -.140E+02 -.906E+03   0.200E+02 0.426E+02 0.911E+03   -.186E+02 -.289E+02 -.473E+01   0.471E-01 -.823E-01 -.426E-02
   -.152E+01 0.140E+02 -.906E+03   0.200E+02 -.426E+02 0.911E+03   -.186E+02 0.289E+02 -.473E+01   0.471E-01 0.823E-01 -.426E-02
   -.510E+02 0.400E+02 0.414E+03   0.542E+02 -.155E+02 -.398E+03   -.302E+01 -.246E+02 -.158E+02   -.118E+00 -.833E-01 -.900E-01
   -.510E+02 -.400E+02 0.414E+03   0.542E+02 0.155E+02 -.398E+03   -.302E+01 0.246E+02 -.158E+02   -.118E+00 0.833E-01 -.900E-01
   0.852E+02 0.166E-11 -.223E+03   -.703E+02 -.644E-14 0.230E+03   -.147E+02 0.000E+00 -.695E+01   -.381E-01 0.139E-11 -.195E+00
   0.262E+02 -.242E-12 -.107E+02   -.268E+02 -.729E-15 0.426E+01   0.594E+00 0.000E+00 0.628E+01   0.139E-02 -.466E-14 0.502E-03
   0.869E+02 0.832E-13 -.145E+03   -.949E+02 -.176E-14 0.149E+03   0.771E+01 0.000E+00 -.327E+01   0.884E-02 -.549E-13 0.178E-02
   0.324E+02 0.355E+02 0.579E+02   -.360E+02 -.374E+02 -.615E+02   0.365E+01 0.196E+01 0.376E+01   -.804E-02 0.481E-02 -.907E-02
   0.324E+02 -.355E+02 0.579E+02   -.360E+02 0.374E+02 -.615E+02   0.365E+01 -.196E+01 0.376E+01   -.804E-02 -.481E-02 -.907E-02
   -.285E+02 0.802E+02 -.503E+02   0.316E+02 -.867E+02 0.541E+02   -.300E+01 0.664E+01 -.371E+01   -.259E-02 0.513E-03 -.734E-02
   -.285E+02 -.802E+02 -.503E+02   0.316E+02 0.867E+02 0.541E+02   -.300E+01 -.664E+01 -.371E+01   -.259E-02 -.513E-03 -.734E-02
   -.429E+02 -.262E+02 -.493E+02   0.460E+02 0.273E+02 0.442E+02   -.304E+01 -.108E+01 0.496E+01   0.334E-03 -.777E-02 -.176E-01
   -.429E+02 0.262E+02 -.493E+02   0.460E+02 -.273E+02 0.442E+02   -.304E+01 0.108E+01 0.496E+01   0.334E-03 0.777E-02 -.176E-01
   0.275E+02 -.440E+02 -.117E+03   -.337E+02 0.482E+02 0.116E+03   0.624E+01 -.431E+01 0.102E+01   0.450E-02 -.102E-01 -.134E-01
   0.275E+02 0.440E+02 -.117E+03   -.337E+02 -.482E+02 0.116E+03   0.624E+01 0.431E+01 0.102E+01   0.450E-02 0.102E-01 -.134E-01
   -.659E+02 0.351E+02 -.640E+02   0.719E+02 -.376E+02 0.597E+02   -.605E+01 0.256E+01 0.444E+01   0.167E-02 -.675E-02 -.752E-02
   -.659E+02 -.351E+02 -.640E+02   0.719E+02 0.376E+02 0.597E+02   -.605E+01 -.256E+01 0.444E+01   0.167E-02 0.675E-02 -.752E-02
   0.247E+02 0.474E+02 -.975E+02   -.302E+02 -.520E+02 0.955E+02   0.546E+01 0.477E+01 0.216E+01   -.312E-02 -.600E-02 -.589E-02
   0.247E+02 -.474E+02 -.975E+02   -.302E+02 0.520E+02 0.955E+02   0.546E+01 -.477E+01 0.216E+01   -.312E-02 0.600E-02 -.589E-02
   -.305E+01 0.789E+02 0.110E+02   0.424E+01 -.866E+02 -.120E+02   -.116E+01 0.765E+01 0.107E+01   0.341E-02 0.119E-02 -.326E-02
   -.305E+01 -.789E+02 0.110E+02   0.424E+01 0.866E+02 -.120E+02   -.116E+01 -.765E+01 0.107E+01   0.341E-02 -.119E-02 -.326E-02
   -.300E+02 -.190E+02 -.777E+02   0.344E+02 0.211E+02 0.842E+02   -.435E+01 -.217E+01 -.672E+01   0.359E-02 -.190E-02 -.917E-02
   -.300E+02 0.190E+02 -.777E+02   0.344E+02 -.211E+02 0.842E+02   -.435E+01 0.217E+01 -.672E+01   0.359E-02 0.190E-02 -.917E-02
   0.152E+02 0.501E-12 -.858E+00   -.174E+02 -.240E-14 0.849E+01   0.218E+01 0.000E+00 -.768E+01   0.979E-02 -.193E-13 0.129E-03
   -.822E+02 -.113E-12 0.120E+03   0.902E+02 0.211E-14 -.121E+03   -.808E+01 0.000E+00 0.113E+01   0.630E-02 -.274E-13 -.213E-02
   -.113E+02 0.857E-12 -.230E+03   0.121E+02 0.235E-14 0.239E+03   -.838E+00 0.000E+00 -.839E+01   -.686E-02 -.123E-12 -.182E-02
   -.815E+02 0.411E-12 -.113E+03   0.886E+02 0.485E-14 0.110E+03   -.715E+01 0.000E+00 0.374E+01   -.421E-02 -.149E-12 -.266E-02
   0.121E+02 -.358E-12 -.842E+02   -.115E+02 0.888E-15 0.855E+02   -.758E+00 0.000E+00 -.136E+01   -.823E-02 0.240E-12 -.375E-01
   -.182E+02 0.209E-12 -.230E+03   0.194E+02 -.210E-14 0.238E+03   -.132E+01 0.000E+00 -.831E+01   0.120E-01 0.102E-12 0.920E-02
   0.806E+02 -.282E-12 -.177E+03   -.875E+02 -.832E-16 0.182E+03   0.664E+01 0.000E+00 -.501E+01   -.245E-01 0.183E-12 -.245E-01
   -.857E+02 -.620E-14 -.106E+03   0.928E+02 -.500E-15 0.103E+03   -.710E+01 0.000E+00 0.386E+01   0.783E-02 0.126E-12 -.860E-02
   -.602E+02 0.215E+02 -.826E+01   0.660E+02 -.229E+02 0.134E+02   -.590E+01 0.150E+01 -.521E+01   0.782E-02 -.531E-02 -.194E-01
   -.602E+02 -.215E+02 -.826E+01   0.660E+02 0.229E+02 0.134E+02   -.590E+01 -.150E+01 -.521E+01   0.782E-02 0.531E-02 -.194E-01
   0.406E+01 0.580E+02 0.129E+03   -.466E+01 -.635E+02 -.133E+03   0.645E+00 0.556E+01 0.435E+01   0.938E-02 -.995E-02 -.137E-01
   0.406E+01 -.580E+02 0.129E+03   -.466E+01 0.635E+02 -.133E+03   0.645E+00 -.556E+01 0.435E+01   0.938E-02 0.995E-02 -.137E-01
   0.818E+02 -.135E+02 -.172E+03   -.894E+02 0.146E+02 0.175E+03   0.759E+01 -.100E+01 -.251E+01   -.181E-01 -.204E-01 0.498E-02
   0.818E+02 0.135E+02 -.172E+03   -.894E+02 -.146E+02 0.175E+03   0.759E+01 0.100E+01 -.251E+01   -.181E-01 0.204E-01 0.498E-02
   -.260E+02 -.688E+02 -.150E+03   0.292E+02 0.755E+02 0.150E+03   -.316E+01 -.674E+01 0.368E+00   -.387E-02 -.188E-01 -.953E-03
   -.260E+02 0.688E+02 -.150E+03   0.292E+02 -.755E+02 0.150E+03   -.316E+01 0.674E+01 0.368E+00   -.387E-02 0.188E-01 -.953E-03
   0.800E+02 0.209E+02 -.158E+03   -.878E+02 -.224E+02 0.159E+03   0.782E+01 0.149E+01 -.929E+00   0.794E-02 -.106E-01 -.121E-02
   0.800E+02 -.209E+02 -.158E+03   -.878E+02 0.224E+02 0.159E+03   0.782E+01 -.149E+01 -.929E+00   0.794E-02 0.106E-01 -.121E-02
   -.300E+02 0.685E+02 -.154E+03   0.332E+02 -.744E+02 0.155E+03   -.326E+01 0.614E+01 -.271E+00   0.494E-02 -.930E-02 -.173E-02
   -.300E+02 -.685E+02 -.154E+03   0.332E+02 0.744E+02 0.155E+03   -.326E+01 -.614E+01 -.271E+00   0.494E-02 0.930E-02 -.173E-02
   -.163E+02 0.885E+02 0.760E+02   0.170E+02 -.966E+02 -.756E+02   -.716E+00 0.805E+01 -.319E+00   -.154E-01 -.599E-02 -.209E-01
   -.163E+02 -.885E+02 0.760E+02   0.170E+02 0.966E+02 -.756E+02   -.716E+00 -.805E+01 -.319E+00   -.154E-01 0.599E-02 -.209E-01
   0.611E+01 -.257E+01 0.138E+03   -.885E+01 0.350E+01 -.143E+03   0.265E+01 -.936E+00 0.508E+01   -.415E-01 -.211E-01 -.260E-01
   0.611E+01 0.257E+01 0.138E+03   -.885E+01 -.350E+01 -.143E+03   0.265E+01 0.936E+00 0.508E+01   -.415E-01 0.211E-01 -.260E-01
   -.135E+02 -.203E-12 0.358E+02   0.158E+02 -.944E-15 -.393E+02   -.212E+01 0.000E+00 0.371E+01   -.337E-02 0.187E-12 -.330E-01
   0.837E+02 0.354E-13 -.278E+02   -.921E+02 -.228E-14 0.270E+02   0.815E+01 0.000E+00 0.104E+01   -.337E-02 0.160E-12 -.294E-01
 -----------------------------------------------------------------------------------------------
   0.123E+01 0.550E-10 -.247E+03   -.753E-12 0.572E-13 0.480E-12   -.106E+01 0.000E+00 0.254E+03   -.133E+00 -.218E-11 -.618E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.05756      8.02780      2.38348         0.012972      0.000000     -0.117972
      4.85217      8.02780      5.10798         0.022104      0.000000      0.104448
      5.52217     12.91936      4.76300        -0.064295      0.050619     -0.012953
      5.52217      3.13624      4.76300        -0.064295     -0.050619     -0.012953
      0.21211      0.00000      5.05054         0.037486      0.000000      0.025925
      3.68169      0.00000      2.52400         0.020629      0.000000     -0.167390
      2.77920      5.13267      2.58389        -0.035139     -0.037286     -0.096925
      2.77920     10.92293      2.58389        -0.035139      0.037286     -0.096925
      9.02474     11.93087      3.72807         0.106309     -0.111544      0.217167
      9.02474      4.12473      3.72807         0.106309      0.111544      0.217167
      1.17331     11.78970      8.62643        -0.042679      0.012229     -0.252523
      1.17331      4.26590      8.62643        -0.042679     -0.012229     -0.252523
      8.31285      0.00000      8.90196        -0.250419      0.000000      0.004357
      3.48644      8.02780      8.88267        -0.055189      0.000000      0.126291
      6.00881     12.33171      8.65369         0.098661      0.188475     -0.228646
      6.00881      3.72389      8.65369         0.098661     -0.188475     -0.228646
      8.46651     13.40357      7.14125         0.194823     -0.084793     -0.001084
      8.46651      2.65203      7.14125         0.194823      0.084793     -0.001084
      3.73516     10.71399      7.17918        -0.089962     -0.040961      0.113461
      3.73516      5.34161      7.17918        -0.089962      0.040961      0.113461
      9.45481      5.36874      1.01334         0.335189     -0.262912     -0.504447
      9.45481     10.68686      1.01334         0.335189      0.262912     -0.504447
      4.67192      2.78950      1.16380         0.054994      0.188556     -0.388044
      4.67192     13.26610      1.16380         0.054994     -0.188556     -0.388044
      1.54135      8.02780      5.19599         0.045223      0.000000      0.091550
      7.67860      8.02780      7.12814         0.096143      0.000000      0.185453
      2.78890     14.22456      5.94882         0.001073     -0.042981      0.079210
      2.78890      1.83104      5.94882         0.001073      0.042981      0.079210
      6.87531      0.00000      3.80234         0.019832      0.000000     -0.049307
      0.66760      0.00000      2.15915        -0.058582      0.000000      0.107000
      5.71581      6.06709      3.04464        -0.056704      0.041355      0.006676
      5.71581      9.98851      3.04464        -0.056704     -0.041355      0.006676
      4.28730     11.90618      7.90904         0.093538      0.110135     -0.029346
      4.28730      4.14942      7.90904         0.093538     -0.110135     -0.029346
      9.01653     12.18000      7.83783         0.019468     -0.106398     -0.054772
      9.01653      3.87560      7.83783         0.019468      0.106398     -0.054772
      6.99757     13.43936      7.41704         0.092988     -0.179565     -0.055097
      6.99757      2.61624      7.41704         0.092988      0.179565     -0.055097
      9.09749     14.58222      7.86458        -0.129659      0.102555     -0.017719
      9.09749      1.47338      7.86458        -0.129659     -0.102555     -0.017719
      4.35268      9.49808      7.84387        -0.008414     -0.076753     -0.084520
      4.35268      6.55752      7.84387        -0.008414      0.076753     -0.084520
      2.27051     10.67882      7.49872        -0.026262      0.225053     -0.059882
      2.27051      5.37678      7.49872        -0.026262     -0.225053     -0.059882
      8.76059     13.47542      5.73122        -0.059148     -0.050847      0.348516
      8.76059      2.58018      5.73122        -0.059148      0.050847      0.348516
      3.98259     10.71649      5.75770         0.032447      0.118305      0.309687
      3.98259      5.33911      5.75770         0.032447     -0.118305      0.309687
      1.65141      8.02780      8.11501         0.047220      0.000000     -0.039184
      7.55369     10.89984      5.03449        -0.040178     -0.209676     -0.204508
      7.55369      5.15576      5.03449        -0.040178      0.209676     -0.204508
      1.92314     13.62397      8.64515         0.029055      0.206232      0.191167
      1.92314      2.43163      8.64515         0.029055     -0.206232      0.191167
      6.79439     10.51421      8.65629        -0.099179     -0.380193     -0.043244
      6.79439      5.54139      8.65629        -0.099179      0.380193     -0.043244
      0.75540     11.01281      5.11405         0.063903      0.045556     -0.011037
      0.75540      5.04279      5.11405         0.063903     -0.045556     -0.011037
      2.84204      8.02780      2.36058         0.161121      0.000000     -0.104396
      4.03190      3.97352      0.54767         0.044680     -0.173582      0.162464
      4.03190     12.08208      0.54767         0.044680      0.173582      0.162464
      8.71902      4.11108      0.78100         0.081507      0.144983      0.297395
      8.71902     11.94452      0.78100         0.081507     -0.144983      0.297395
      1.23651      5.22839      0.51410        -0.206801      0.115841      0.066310
      1.23651     10.82721      0.51410        -0.206801     -0.115841      0.066310
      8.78108      6.51979      0.41119        -0.113481      0.036705      0.007577
      8.78108      9.53581      0.41119        -0.113481     -0.036705      0.007577
      4.29810      1.55263      0.44847        -0.111681      0.036809      0.074562
      4.29810     14.50297      0.44847        -0.111681     -0.036809      0.074562
      6.15923      2.94563      1.03327        -0.028467      0.029446      0.085192
      6.15923     13.10997      1.03327        -0.028467     -0.029446      0.085192
      9.54317      5.61681      2.55980        -0.209306     -0.120891     -0.132554
      9.54317     10.43879      2.55980        -0.209306      0.120891     -0.132554
      4.27544      2.67976      2.62628         0.038060      0.076773     -0.181573
      4.27544     13.37584      2.62628         0.038060     -0.076773     -0.181573
      5.22953      8.02780     10.09122        -0.034861      0.000000     -0.105004
      6.40639      0.00000      8.44423         0.311734      0.000000     -0.029880
      0.51586      0.00000     10.04386        -0.051106      0.000000     -0.082403
      0.87803      2.71327      3.49037         0.140910     -0.165221     -0.107599
      0.87803     13.34233      3.49037         0.140910      0.165221     -0.107599
      5.71953     13.45522     10.31848        -0.107396     -0.103191     -0.192607
      5.71953      2.60038     10.31848        -0.107396      0.103191     -0.192607
      0.70556     10.59642     10.16407        -0.047273     -0.327557     -0.076050
      0.70556      5.45918     10.16407        -0.047273      0.327557     -0.076050
      7.56691      2.96164      3.09273         0.093409     -0.110427      0.140226
      7.56691     13.09396      3.09273         0.093409      0.110427      0.140226
      5.48828      0.00000      6.19414         0.037578      0.000000      0.119025
      1.54596      8.02780      7.09376         0.001635      0.000000     -0.134657
      0.75766      8.02780      8.49311        -0.218745      0.000000      0.083574
      6.87369     10.51599      4.33741         0.128926      0.157975      0.142107
      6.87369      5.53961      4.33741         0.128926     -0.157975      0.142107
      7.90558     10.09735      5.46764         0.102037      0.122595      0.042184
      7.90558      5.95825      5.46764         0.102037     -0.122595      0.042184
      2.42671     13.81533      7.75417        -0.027452     -0.068958     -0.094063
      2.42671      2.24027      7.75417        -0.027452      0.068958     -0.094063
      1.11036     14.17965      8.50647        -0.016688     -0.084164     -0.044408
      1.11036      1.87595      8.50647        -0.016688      0.084164     -0.044408
      7.54694     10.19652      8.09709        -0.062633      0.114306      0.061510
      7.54694      5.85908      8.09709        -0.062633     -0.114306      0.061510
      6.07081      9.88705      8.36704        -0.026173      0.152917      0.103936
      6.07081      6.16855      8.36704        -0.026173     -0.152917      0.103936
      0.91537     10.04390      5.00042         0.027326     -0.042365     -0.030883
      0.91537      6.01170      5.00042         0.027326      0.042365     -0.030883
      1.26424     11.25639      5.90773        -0.006844     -0.018725     -0.206037
      1.26424      4.79921      5.90773        -0.006844      0.018725     -0.206037
      2.62155      8.02780      3.31424         0.042813      0.000000     -0.036619
      3.81772      8.02780      2.26906        -0.088763      0.000000      0.075618
      5.35099      8.02780     11.05620        -0.008133      0.000000      0.015355
      6.11256      8.02780      9.65717         0.001086      0.000000      0.061481
      5.94534      0.00000      7.25471        -0.116390      0.000000     -0.006911
      0.68990      0.00000     11.00117        -0.063894      0.000000      0.093824
      5.63899      0.00000      9.02914        -0.248043      0.000000      0.295016
      1.38844      0.00000      9.59038        -0.051009      0.000000      0.147318
      1.59835      2.51202      4.12792        -0.074134      0.119451     -0.063238
      1.59835     13.54358      4.12792        -0.074134     -0.119451     -0.063238
      0.79846      1.90261      2.89349         0.029446      0.085657     -0.039717
      0.79846     14.15299      2.89349         0.029446     -0.085657     -0.039717
      4.79294     13.59291     10.61624         0.071380     -0.006225      0.060224
      4.79294      2.46269     10.61624         0.071380      0.006225      0.060224
      6.12356     14.36710     10.26633         0.073987      0.008940      0.080111
      6.12356      1.68850     10.26633         0.073987     -0.008940      0.080111
      9.34885     10.40131     10.26937         0.060429      0.006589      0.109945
      9.34885      5.65429     10.26937         0.060429     -0.006589      0.109945
      1.16458      9.69183     10.19334        -0.013736      0.251288      0.112397
      1.16458      6.36377     10.19334        -0.013736     -0.251288      0.112397
      7.65497      1.98623      3.13357         0.037086     -0.026743      0.054749
      7.65497     14.06937      3.13357         0.037086      0.026743      0.054749
      7.06652      3.09645      2.19227        -0.118886      0.001445     -0.128749
      7.06652     12.95915      2.19227        -0.118886     -0.001445     -0.128749
      6.01611      0.00000      5.25855         0.161548      0.000000      0.095980
      4.51672      0.00000      6.07132        -0.232110      0.000000      0.192414
 -----------------------------------------------------------------------------------
    total drift:                                0.033150      0.000000      0.042320


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.5644871642 eV

  energy  without entropy=     -661.4777650656  energy(sigma->0) =     -661.52112611
 
 d Force = 0.9577386E-01[ 0.759E-01, 0.116E+00]  d Energy = 0.9617371E-01-0.400E-03
 d Force = 0.2148637E+03[ 0.215E+03, 0.214E+03]  d Ewald  = 0.2148640E+03-0.274E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.096174  1 .order   -0.095774   -0.115602   -0.075946
  (g-gl).g = 0.507E+00      g.g   = 0.498E+00  gl.gl    = 0.396E+00
 g(Force)  = 0.498E+00   g(Stress)= 0.000E+00 ortho     =-0.222E-01
 gamma     =   1.27947
 trial     =   0.24612
 opt step  =   0.71747  (harmonic =   0.71747) maximal distance =0.07772803
 next E    =  -661.636809   (d E  =  -0.16850)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2363920E+00  (-0.1522595E+02)
 number of electron     559.9999883 magnetization 
 augmentation part       34.4968873 magnetization 

  free energy =  -0.652024896310E+03  energy without entropy=  -0.651942045896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1074853E+01  (-0.1169262E+01)
 number of electron     559.9999880 magnetization 
 augmentation part       34.2120934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1840
  0.1840

  free energy =  -0.653099749385E+03  energy without entropy=  -0.653092190197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.4281521E+00  (-0.1135746E+01)
 number of electron     559.9999887 magnetization 
 augmentation part       34.8335650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3092
  0.4884  0.1301

  free energy =  -0.652671597237E+03  energy without entropy=  -0.652636693920E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.4876976E-01  (-0.5013114E+00)
 number of electron     559.9999878 magnetization 
 augmentation part       34.1729469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3512
  0.8128  0.1203  0.1203

  free energy =  -0.652622827481E+03  energy without entropy=  -0.652601434523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1769669E+00  (-0.5722186E+00)
 number of electron     559.9999886 magnetization 
 augmentation part       34.7116398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5194
  0.9298  0.9298  0.1090  0.1090

  free energy =  -0.652445860573E+03  energy without entropy=  -0.652398376284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.7848469E-01  (-0.3778706E-01)
 number of electron     559.9999883 magnetization 
 augmentation part       34.4700412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6895
  1.4846  1.1364  0.6070  0.1097  0.1097

  free energy =  -0.652367375885E+03  energy without entropy=  -0.652285619229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5098071E-01  (-0.1205224E+00)
 number of electron     559.9999881 magnetization 
 augmentation part       34.3016640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6381
  1.6980  1.0430  0.6314  0.1099  0.1099  0.2366

  free energy =  -0.652418356597E+03  energy without entropy=  -0.652352882225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.5204189E-01  (-0.9397369E-02)
 number of electron     559.9999882 magnetization 
 augmentation part       34.4079539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  2.0727  0.9781  0.1099  0.1099  0.5106  0.4354  0.4354

  free energy =  -0.652366314707E+03  energy without entropy=  -0.652285052465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1544679E-01  (-0.5978438E-02)
 number of electron     559.9999883 magnetization 
 augmentation part       34.4531150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  2.2325  0.9133  0.7066  0.7066  0.1099  0.1099  0.4701  0.3168

  free energy =  -0.652350867912E+03  energy without entropy=  -0.652263120728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.3450937E-03  (-0.4249335E-02)
 number of electron     559.9999883 magnetization 
 augmentation part       34.4429738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7236
  2.3644  0.8656  0.8656  0.7984  0.7984  0.1099  0.1099  0.2999  0.2999

  free energy =  -0.652351213005E+03  energy without entropy=  -0.652266656277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1526743E-02  (-0.3227948E-02)
 number of electron     559.9999883 magnetization 
 augmentation part       34.4730186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.4762  1.2694  1.2694  0.8122  0.5620  0.5620  0.1099  0.1099  0.3030  0.3030

  free energy =  -0.652352739749E+03  energy without entropy=  -0.652266609052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.2310810E-02  (-0.3470044E-02)
 number of electron     559.9999883 magnetization 
 augmentation part       34.4647069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.4285  1.7653  0.9950  0.8466  0.6386  0.6386  0.1099  0.1099  0.4250  0.3028
  0.3028

  free energy =  -0.652350428939E+03  energy without entropy=  -0.652264564201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  13)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.4911685E-04  (-0.9634312E-04)
 number of electron     559.9999883 magnetization 
 augmentation part       34.4647069 magnetization 

  free energy =  -0.652350379822E+03  energy without entropy=  -0.652264896773E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4010       2 -39.3190       3 -38.6343       4 -38.6343       5 -39.1470
       6 -37.4681       7 -37.4813       8 -37.4813       9 -42.3957      10 -42.3957
      11 -45.2402      12 -45.2402      13 -45.1071      14 -45.0969      15 -45.3713
      16 -45.3713      17-100.4695      18-100.4695      19-100.4653      20-100.4653
      21 -96.4224      22 -96.4224      23 -96.3847      24 -96.3847      25 -97.7741
      26 -97.9041      27 -97.5029      28 -97.5029      29 -97.1456      30 -95.7631
      31 -96.2428      32 -96.2428      33 -80.1679      34 -80.1679      35 -80.2085
      36 -80.2085      37 -80.2177      38 -80.2177      39 -80.2806      40 -80.2806
      41 -80.2421      42 -80.2421      43 -80.2072      44 -80.2072      45 -79.6008
      46 -79.6008      47 -79.7000      48 -79.7000      49 -80.3441      50 -78.6700
      51 -78.6700      52 -80.5507      53 -80.5507      54 -81.2129      55 -81.2129
      56 -79.0799      57 -79.0799      58 -77.6165      59 -76.2235      60 -76.2235
      61 -76.3605      62 -76.3605      63 -76.2737      64 -76.2737      65 -76.2847
      66 -76.2847      67 -76.1961      68 -76.1961      69 -76.5289      70 -76.5289
      71 -76.5016      72 -76.5016      73 -76.1847      74 -76.1847      75 -81.6215
      76 -79.4236      77 -81.9332      78 -78.4601      79 -78.4601      80 -81.9882
      81 -81.9882      82 -81.7838      83 -81.7838      84 -77.8004      85 -77.8004
      86 -79.9372      87 -42.7389      88 -44.3538      89 -41.1969      90 -41.1969
      91 -42.7393      92 -42.7393      93 -42.8953      94 -42.8953      95 -44.2030
      96 -44.2030      97 -44.4714      98 -44.4714      99 -44.4632     100 -44.4632
     101 -42.4363     102 -42.4363     103 -43.1262     104 -43.1262     105 -41.6446
     106 -41.5901     107 -45.3115     108 -45.1553     109 -41.6373     110 -45.5065
     111 -44.0726     112 -45.5535     113 -42.2455     114 -42.2455     115 -41.3096
     116 -41.3096     117 -45.5529     118 -45.5529     119 -44.9570     120 -44.9570
     121 -45.3769     122 -45.3769     123 -44.4807     124 -44.4807     125 -41.6828
     126 -41.6828     127 -40.0137     128 -40.0137     129 -41.7212     130 -43.3681
 
 
 
 E-fermi :  -2.3240     XC(G=0):  -4.1717     alpha+bet : -3.1975

 Fermi energy:        -2.3240365774

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0533      2.00000
      2     -31.8816      2.00000
      3     -31.3817      2.00000
      4     -31.3817      2.00000
      5     -30.2261      2.00000
      6     -30.2256      2.00000
      7     -30.2133      2.00000
      8     -30.1496      2.00000
      9     -28.8387      2.00000
     10     -28.8324      2.00000
     11     -28.8081      2.00000
     12     -28.8012      2.00000
     13     -26.4818      2.00000
     14     -26.4598      2.00000
     15     -26.4569      2.00000
     16     -26.2196      2.00000
     17     -26.2169      2.00000
     18     -26.1819      2.00000
     19     -25.8641      2.00000
     20     -25.8546      2.00000
     21     -25.2046      2.00000
     22     -25.2024      2.00000
     23     -25.0033      2.00000
     24     -25.0029      2.00000
     25     -24.9183      2.00000
     26     -24.8358      2.00000
     27     -24.8340      2.00000
     28     -24.8022      2.00000
     29     -24.7890      2.00000
     30     -24.7459      2.00000
     31     -24.7313      2.00000
     32     -24.6891      2.00000
     33     -24.6745      2.00000
     34     -24.6507      2.00000
     35     -24.6361      2.00000
     36     -24.6250      2.00000
     37     -24.5575      2.00000
     38     -24.5439      2.00000
     39     -24.5347      2.00000
     40     -24.5136      2.00000
     41     -23.7755      2.00000
     42     -23.7720      2.00000
     43     -23.4583      2.00000
     44     -23.2267      2.00000
     45     -23.2260      2.00000
     46     -23.0386      2.00000
     47     -23.0357      2.00000
     48     -22.4546      2.00000
     49     -22.4515      2.00000
     50     -22.3536      2.00000
     51     -20.9642      2.00000
     52     -20.9416      2.00000
     53     -20.8181      2.00000
     54     -20.8173      2.00000
     55     -20.7012      2.00000
     56     -20.7005      2.00000
     57     -20.6910      2.00000
     58     -20.6805      2.00000
     59     -20.6167      2.00000
     60     -20.6160      2.00000
     61     -20.5362      2.00000
     62     -20.5337      2.00000
     63     -17.4443      2.00000
     64     -17.3378      2.00000
     65     -17.1762      2.00000
     66     -17.0718      2.00000
     67     -16.9493      2.00000
     68     -16.1466      2.00000
     69     -16.0871      2.00000
     70     -15.7462      2.00000
     71     -15.6110      2.00000
     72     -15.4393      2.00000
     73     -15.4225      2.00000
     74     -15.4155      2.00000
     75     -15.3685      2.00000
     76     -15.0705      2.00000
     77     -15.0247      2.00000
     78     -14.9904      2.00000
     79     -14.9842      2.00000
     80     -14.9398      2.00000
     81     -14.9110      2.00000
     82     -14.9025      2.00000
     83     -14.8370      2.00000
     84     -14.8156      2.00000
     85     -14.7400      2.00000
     86     -14.6482      2.00000
     87     -14.4067      2.00000
     88     -14.2802      2.00000
     89     -14.2612      2.00000
     90     -14.2012      2.00000
     91     -14.0040      2.00000
     92     -13.9793      2.00000
     93     -13.7869      2.00000
     94     -13.7791      2.00000
     95     -13.7715      2.00000
     96     -13.7673      2.00000
     97     -13.7531      2.00000
     98     -13.7275      2.00000
     99     -13.7272      2.00000
    100     -13.7199      2.00000
    101     -13.7070      2.00000
    102     -13.6972      2.00000
    103     -13.6457      2.00000
    104     -13.6350      2.00000
    105     -13.4571      2.00000
    106     -13.4163      2.00000
    107     -12.8441      2.00000
    108     -12.7908      2.00000
    109     -12.7800      2.00000
    110     -12.6833      2.00000
    111     -12.6709      2.00000
    112     -12.6069      2.00000
    113     -12.5828      2.00000
    114     -12.5175      2.00000
    115     -12.3602      2.00000
    116     -12.2242      2.00000
    117     -12.2086      2.00000
    118     -12.1887      2.00000
    119     -12.0863      2.00000
    120     -11.7824      2.00000
    121     -11.7176      2.00000
    122     -11.5237      2.00000
    123     -11.4941      2.00000
    124     -11.4449      2.00000
    125     -11.3989      2.00000
    126     -11.3276      2.00000
    127     -11.2920      2.00000
    128     -11.2722      2.00000
    129     -11.2560      2.00000
    130     -11.2324      2.00000
    131     -11.0363      2.00000
    132     -11.0280      2.00000
    133     -10.9681      2.00000
    134     -10.9424      2.00000
    135     -10.9333      2.00000
    136     -10.8993      2.00000
    137     -10.8312      2.00000
    138     -10.7210      2.00000
    139     -10.6924      2.00000
    140     -10.6551      2.00000
    141     -10.4706      2.00000
    142     -10.3630      2.00000
    143     -10.3605      2.00000
    144     -10.3315      2.00000
    145     -10.2856      2.00000
    146     -10.2761      2.00000
    147      -9.7631      2.00000
    148      -9.7396      2.00000
    149      -9.5173      2.00000
    150      -9.5120      2.00000
    151      -9.3320      2.00000
    152      -9.2409      2.00000
    153      -9.1846      2.00000
    154      -9.1304      2.00000
    155      -9.1004      2.00000
    156      -9.0060      2.00000
    157      -8.9905      2.00000
    158      -8.9553      2.00000
    159      -8.8999      2.00000
    160      -8.8944      2.00000
    161      -8.7999      2.00000
    162      -8.7035      2.00000
    163      -8.7022      2.00000
    164      -8.6901      2.00000
    165      -8.6686      2.00000
    166      -8.6449      2.00000
    167      -8.5934      2.00000
    168      -8.5209      2.00000
    169      -8.4794      2.00000
    170      -8.4418      2.00000
    171      -8.4111      2.00000
    172      -8.4070      2.00000
    173      -8.4007      2.00000
    174      -8.3471      2.00000
    175      -8.3214      2.00000
    176      -8.2786      2.00000
    177      -8.2529      2.00000
    178      -8.2222      2.00000
    179      -8.2176      2.00000
    180      -8.2107      2.00000
    181      -8.1670      2.00000
    182      -8.0330      2.00000
    183      -7.9844      2.00000
    184      -7.9072      2.00000
    185      -7.8479      2.00000
    186      -7.8037      2.00000
    187      -7.7710      2.00000
    188      -7.7087      2.00000
    189      -7.6929      2.00000
    190      -7.6717      2.00000
    191      -7.6483      2.00000
    192      -7.5917      2.00000
    193      -7.5442      2.00000
    194      -7.4706      2.00000
    195      -7.4449      2.00000
    196      -7.4112      2.00000
    197      -7.3536      2.00000
    198      -7.2573      2.00000
    199      -7.2524      2.00000
    200      -7.2485      2.00000
    201      -7.0837      2.00000
    202      -7.0220      2.00000
    203      -6.8648      2.00000
    204      -6.7364      2.00000
    205      -6.6201      2.00000
    206      -6.5821      2.00000
    207      -6.5252      2.00000
    208      -6.5099      2.00000
    209      -6.4767      2.00000
    210      -6.4668      2.00000
    211      -6.4426      2.00000
    212      -6.4281      2.00000
    213      -6.3949      2.00000
    214      -6.3567      2.00000
    215      -6.2888      2.00000
    216      -6.2379      2.00000
    217      -6.2273      2.00000
    218      -5.8433      2.00000
    219      -5.7468      2.00000
    220      -5.6511      2.00000
    221      -5.6334      2.00000
    222      -5.6280      2.00000
    223      -5.6216      2.00000
    224      -5.5763      2.00000
    225      -5.5533      2.00000
    226      -5.5523      2.00000
    227      -5.4744      2.00000
    228      -5.4558      2.00000
    229      -5.4038      2.00000
    230      -5.3985      2.00000
    231      -5.3866      2.00000
    232      -5.2308      2.00000
    233      -5.2202      2.00000
    234      -5.1045      2.00000
    235      -5.0956      2.00000
    236      -5.0583      2.00000
    237      -4.9892      2.00000
    238      -4.9099      2.00000
    239      -4.8683      2.00000
    240      -4.8331      2.00000
    241      -4.8008      2.00000
    242      -4.7897      2.00000
    243      -4.7318      2.00000
    244      -4.6140      2.00000
    245      -4.6136      2.00000
    246      -4.5703      2.00000
    247      -4.5488      2.00000
    248      -4.5419      2.00000
    249      -4.5027      2.00000
    250      -4.4673      2.00000
    251      -4.4477      2.00000
    252      -4.3737      2.00000
    253      -4.3288      2.00000
    254      -4.3249      2.00000
    255      -4.2814      2.00000
    256      -4.2638      2.00000
    257      -4.2368      2.00000
    258      -4.2193      2.00000
    259      -4.1607      2.00000
    260      -4.1369      2.00000
    261      -4.0230      2.00000
    262      -4.0180      2.00000
    263      -3.8903      2.00000
    264      -3.8797      2.00000
    265      -3.7433      2.00000
    266      -3.7027      2.00000
    267      -3.4654      2.00000
    268      -3.3656      2.00000
    269      -2.7922      2.00000
    270      -2.7454      2.00000
    271      -2.6610      2.00000
    272      -2.6582      2.00000
    273      -2.6105      2.00000
    274      -2.6066      2.00000
    275      -2.5895      2.00000
    276      -2.5139      2.00000
    277      -2.4886      2.00000
    278      -2.4832      1.99999
    279      -2.4036      1.97562
    280      -2.3196      0.90095
    281      -2.3168      0.83833
    282      -2.2636      0.08726
    283      -1.3962      0.00000
    284      -0.7271      0.00000
    285      -0.6875      0.00000
    286      -0.6081      0.00000
    287      -0.4263      0.00000
    288      -0.3895      0.00000
    289       0.1400      0.00000
    290       0.2166      0.00000
    291       0.2974      0.00000
    292       0.5987      0.00000
    293       0.8125      0.00000
    294       0.9523      0.00000
    295       1.0742      0.00000
    296       1.1361      0.00000
    297       1.2130      0.00000
    298       1.3490      0.00000
    299       1.4029      0.00000
    300       1.5498      0.00000
    301       1.6345      0.00000
    302       1.7084      0.00000
    303       1.7837      0.00000
    304       1.8275      0.00000
    305       1.8527      0.00000
    306       1.9557      0.00000
    307       1.9849      0.00000
    308       2.0627      0.00000
    309       2.1211      0.00000
    310       2.1229      0.00000
    311       2.2159      0.00000
    312       2.2291      0.00000
    313       2.2943      0.00000
    314       2.3942      0.00000
    315       2.4409      0.00000
    316       2.5032      0.00000
    317       2.5801      0.00000
    318       2.6223      0.00000
    319       2.6241      0.00000
    320       2.6752      0.00000
    321       2.7164      0.00000
    322       2.7402      0.00000
    323       2.8038      0.00000
    324       2.8779      0.00000
    325       2.9086      0.00000
    326       2.9150      0.00000
    327       2.9441      0.00000
    328       3.0302      0.00000
    329       3.0367      0.00000
    330       3.0611      0.00000
    331       3.1120      0.00000
    332       3.1303      0.00000
    333       3.1354      0.00000
    334       3.1946      0.00000
    335       3.2782      0.00000
    336       3.2808      0.00000
    337       3.3341      0.00000
    338       3.3429      0.00000
    339       3.3738      0.00000
    340       3.4575      0.00000
    341       3.5176      0.00000
    342       3.5538      0.00000
    343       3.5783      0.00000
    344       3.5813      0.00000
    345       3.6279      0.00000
    346       3.6370      0.00000
    347       3.6962      0.00000
    348       3.8148      0.00000
    349       3.8882      0.00000
    350       3.9126      0.00000
    351       3.9219      0.00000
    352       3.9911      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0533      2.00000
      2     -31.8816      2.00000
      3     -31.3817      2.00000
      4     -31.3817      2.00000
      5     -30.2261      2.00000
      6     -30.2256      2.00000
      7     -30.2133      2.00000
      8     -30.1496      2.00000
      9     -28.8377      2.00000
     10     -28.8313      2.00000
     11     -28.8092      2.00000
     12     -28.8023      2.00000
     13     -26.4818      2.00000
     14     -26.4599      2.00000
     15     -26.4569      2.00000
     16     -26.2198      2.00000
     17     -26.2171      2.00000
     18     -26.1819      2.00000
     19     -25.8640      2.00000
     20     -25.8545      2.00000
     21     -25.2054      2.00000
     22     -25.2034      2.00000
     23     -25.0033      2.00000
     24     -25.0029      2.00000
     25     -24.9183      2.00000
     26     -24.8358      2.00000
     27     -24.8340      2.00000
     28     -24.8008      2.00000
     29     -24.7852      2.00000
     30     -24.7469      2.00000
     31     -24.7311      2.00000
     32     -24.6832      2.00000
     33     -24.6634      2.00000
     34     -24.6537      2.00000
     35     -24.6443      2.00000
     36     -24.6255      2.00000
     37     -24.5544      2.00000
     38     -24.5511      2.00000
     39     -24.5368      2.00000
     40     -24.5154      2.00000
     41     -23.7753      2.00000
     42     -23.7718      2.00000
     43     -23.4583      2.00000
     44     -23.2268      2.00000
     45     -23.2261      2.00000
     46     -23.0388      2.00000
     47     -23.0360      2.00000
     48     -22.4542      2.00000
     49     -22.4511      2.00000
     50     -22.3536      2.00000
     51     -20.9643      2.00000
     52     -20.9418      2.00000
     53     -20.8168      2.00000
     54     -20.8161      2.00000
     55     -20.7052      2.00000
     56     -20.7044      2.00000
     57     -20.6894      2.00000
     58     -20.6787      2.00000
     59     -20.6157      2.00000
     60     -20.6152      2.00000
     61     -20.5361      2.00000
     62     -20.5336      2.00000
     63     -17.4472      2.00000
     64     -17.3346      2.00000
     65     -17.1709      2.00000
     66     -17.0718      2.00000
     67     -16.9561      2.00000
     68     -16.1465      2.00000
     69     -16.0868      2.00000
     70     -15.7453      2.00000
     71     -15.6115      2.00000
     72     -15.4400      2.00000
     73     -15.4221      2.00000
     74     -15.4152      2.00000
     75     -15.3663      2.00000
     76     -15.0650      2.00000
     77     -15.0187      2.00000
     78     -14.9909      2.00000
     79     -14.9909      2.00000
     80     -14.9376      2.00000
     81     -14.9090      2.00000
     82     -14.8990      2.00000
     83     -14.8413      2.00000
     84     -14.8180      2.00000
     85     -14.7048      2.00000
     86     -14.6891      2.00000
     87     -14.4060      2.00000
     88     -14.2806      2.00000
     89     -14.2636      2.00000
     90     -14.2061      2.00000
     91     -14.0072      2.00000
     92     -13.9878      2.00000
     93     -13.7894      2.00000
     94     -13.7773      2.00000
     95     -13.7704      2.00000
     96     -13.7693      2.00000
     97     -13.7540      2.00000
     98     -13.7296      2.00000
     99     -13.7289      2.00000
    100     -13.7203      2.00000
    101     -13.7084      2.00000
    102     -13.6974      2.00000
    103     -13.6415      2.00000
    104     -13.6326      2.00000
    105     -13.4449      2.00000
    106     -13.4131      2.00000
    107     -12.8269      2.00000
    108     -12.7902      2.00000
    109     -12.7668      2.00000
    110     -12.7102      2.00000
    111     -12.6779      2.00000
    112     -12.6243      2.00000
    113     -12.5455      2.00000
    114     -12.4428      2.00000
    115     -12.3996      2.00000
    116     -12.2857      2.00000
    117     -12.2163      2.00000
    118     -12.1730      2.00000
    119     -12.0822      2.00000
    120     -11.7941      2.00000
    121     -11.7294      2.00000
    122     -11.5252      2.00000
    123     -11.4894      2.00000
    124     -11.4331      2.00000
    125     -11.3969      2.00000
    126     -11.3283      2.00000
    127     -11.2967      2.00000
    128     -11.2747      2.00000
    129     -11.2533      2.00000
    130     -11.2303      2.00000
    131     -11.0366      2.00000
    132     -11.0340      2.00000
    133     -10.9724      2.00000
    134     -10.9376      2.00000
    135     -10.9181      2.00000
    136     -10.8954      2.00000
    137     -10.8028      2.00000
    138     -10.7043      2.00000
    139     -10.6975      2.00000
    140     -10.6785      2.00000
    141     -10.4695      2.00000
    142     -10.3765      2.00000
    143     -10.3618      2.00000
    144     -10.3522      2.00000
    145     -10.3032      2.00000
    146     -10.2743      2.00000
    147      -9.7575      2.00000
    148      -9.7357      2.00000
    149      -9.4390      2.00000
    150      -9.4156      2.00000
    151      -9.3517      2.00000
    152      -9.3069      2.00000
    153      -9.2606      2.00000
    154      -9.2125      2.00000
    155      -9.0714      2.00000
    156      -9.0478      2.00000
    157      -8.9941      2.00000
    158      -8.9120      2.00000
    159      -8.8781      2.00000
    160      -8.8116      2.00000
    161      -8.7656      2.00000
    162      -8.7363      2.00000
    163      -8.6895      2.00000
    164      -8.6730      2.00000
    165      -8.6683      2.00000
    166      -8.6523      2.00000
    167      -8.6237      2.00000
    168      -8.5972      2.00000
    169      -8.4875      2.00000
    170      -8.4817      2.00000
    171      -8.4337      2.00000
    172      -8.3743      2.00000
    173      -8.3715      2.00000
    174      -8.3320      2.00000
    175      -8.3231      2.00000
    176      -8.2963      2.00000
    177      -8.2721      2.00000
    178      -8.2269      2.00000
    179      -8.2176      2.00000
    180      -8.1948      2.00000
    181      -8.1299      2.00000
    182      -7.9752      2.00000
    183      -7.9683      2.00000
    184      -7.9046      2.00000
    185      -7.8415      2.00000
    186      -7.8268      2.00000
    187      -7.7836      2.00000
    188      -7.7104      2.00000
    189      -7.6973      2.00000
    190      -7.6498      2.00000
    191      -7.6279      2.00000
    192      -7.5935      2.00000
    193      -7.5318      2.00000
    194      -7.5295      2.00000
    195      -7.4438      2.00000
    196      -7.4215      2.00000
    197      -7.3324      2.00000
    198      -7.2606      2.00000
    199      -7.2591      2.00000
    200      -7.2343      2.00000
    201      -7.1005      2.00000
    202      -6.9537      2.00000
    203      -6.9304      2.00000
    204      -6.7288      2.00000
    205      -6.6351      2.00000
    206      -6.5910      2.00000
    207      -6.5526      2.00000
    208      -6.5232      2.00000
    209      -6.4960      2.00000
    210      -6.4614      2.00000
    211      -6.4492      2.00000
    212      -6.4315      2.00000
    213      -6.3865      2.00000
    214      -6.3557      2.00000
    215      -6.2764      2.00000
    216      -6.2021      2.00000
    217      -6.1740      2.00000
    218      -5.8523      2.00000
    219      -5.7768      2.00000
    220      -5.6575      2.00000
    221      -5.6527      2.00000
    222      -5.6355      2.00000
    223      -5.6085      2.00000
    224      -5.5571      2.00000
    225      -5.5499      2.00000
    226      -5.5423      2.00000
    227      -5.4709      2.00000
    228      -5.4560      2.00000
    229      -5.4057      2.00000
    230      -5.3998      2.00000
    231      -5.3583      2.00000
    232      -5.2666      2.00000
    233      -5.2241      2.00000
    234      -5.0983      2.00000
    235      -5.0934      2.00000
    236      -5.0395      2.00000
    237      -4.9557      2.00000
    238      -4.8732      2.00000
    239      -4.8658      2.00000
    240      -4.8555      2.00000
    241      -4.7975      2.00000
    242      -4.7641      2.00000
    243      -4.7153      2.00000
    244      -4.6467      2.00000
    245      -4.6366      2.00000
    246      -4.5728      2.00000
    247      -4.5707      2.00000
    248      -4.5570      2.00000
    249      -4.5323      2.00000
    250      -4.4755      2.00000
    251      -4.4033      2.00000
    252      -4.3803      2.00000
    253      -4.3331      2.00000
    254      -4.2998      2.00000
    255      -4.2979      2.00000
    256      -4.2938      2.00000
    257      -4.2355      2.00000
    258      -4.2068      2.00000
    259      -4.2013      2.00000
    260      -4.1594      2.00000
    261      -4.0416      2.00000
    262      -4.0159      2.00000
    263      -3.8982      2.00000
    264      -3.8859      2.00000
    265      -3.7369      2.00000
    266      -3.7052      2.00000
    267      -3.4635      2.00000
    268      -3.3852      2.00000
    269      -2.7918      2.00000
    270      -2.7445      2.00000
    271      -2.6633      2.00000
    272      -2.6615      2.00000
    273      -2.5969      2.00000
    274      -2.5940      2.00000
    275      -2.5020      2.00000
    276      -2.4739      1.99998
    277      -2.4221      1.99447
    278      -2.3795      1.88301
    279      -2.3557      1.62988
    280      -2.3351      1.24648
    281      -2.3181      0.86614
    282      -2.3044      0.57790
    283      -1.4928      0.00000
    284      -1.2841      0.00000
    285      -1.0644      0.00000
    286      -0.9834      0.00000
    287       0.2165      0.00000
    288       0.2290      0.00000
    289       0.4556      0.00000
    290       0.4718      0.00000
    291       0.5095      0.00000
    292       0.5856      0.00000
    293       0.6730      0.00000
    294       0.7477      0.00000
    295       1.0377      0.00000
    296       1.1258      0.00000
    297       1.2806      0.00000
    298       1.3031      0.00000
    299       1.3676      0.00000
    300       1.3922      0.00000
    301       1.6121      0.00000
    302       1.7009      0.00000
    303       1.7257      0.00000
    304       1.8393      0.00000
    305       1.8923      0.00000
    306       1.9653      0.00000
    307       1.9929      0.00000
    308       2.0621      0.00000
    309       2.1457      0.00000
    310       2.2616      0.00000
    311       2.2617      0.00000
    312       2.3091      0.00000
    313       2.3547      0.00000
    314       2.3553      0.00000
    315       2.4725      0.00000
    316       2.4774      0.00000
    317       2.5529      0.00000
    318       2.5961      0.00000
    319       2.6240      0.00000
    320       2.6360      0.00000
    321       2.7056      0.00000
    322       2.7194      0.00000
    323       2.7567      0.00000
    324       2.7656      0.00000
    325       2.8248      0.00000
    326       2.8335      0.00000
    327       2.9243      0.00000
    328       2.9659      0.00000
    329       3.0102      0.00000
    330       3.0798      0.00000
    331       3.1791      0.00000
    332       3.2019      0.00000
    333       3.2204      0.00000
    334       3.2436      0.00000
    335       3.2629      0.00000
    336       3.2636      0.00000
    337       3.3160      0.00000
    338       3.3683      0.00000
    339       3.4362      0.00000
    340       3.4576      0.00000
    341       3.5271      0.00000
    342       3.5353      0.00000
    343       3.5585      0.00000
    344       3.5800      0.00000
    345       3.5871      0.00000
    346       3.6499      0.00000
    347       3.6732      0.00000
    348       3.7177      0.00000
    349       3.8217      0.00000
    350       3.8882      0.00000
    351       3.9200      0.00000
    352       3.9403      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.670  -0.294   0.000  -0.007   0.001   0.000  -0.007   0.001
 -0.294  -1.865   0.000  -0.010   0.001   0.000  -0.010   0.001
  0.000   0.000 -17.290  -0.000   0.000 -17.024  -0.000   0.000
 -0.007  -0.010  -0.000 -17.300  -0.006  -0.000 -17.034  -0.006
  0.001   0.001   0.000  -0.006 -17.298   0.000  -0.006 -17.032
  0.000   0.000 -17.024  -0.000   0.000 -16.756  -0.000   0.000
 -0.007  -0.010  -0.000 -17.034  -0.006  -0.000 -16.765  -0.005
  0.001   0.001   0.000  -0.006 -17.032   0.000  -0.005 -16.764
  0.000   0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.000  -0.000  -0.009   0.000   0.000  -0.008   0.000   0.000
 -0.003  -0.001  -0.000  -0.011  -0.001  -0.000  -0.011  -0.001
 -0.005  -0.001   0.000   0.001  -0.009   0.000   0.001  -0.008
 -0.003  -0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.156   0.026   0.000   0.158  -0.026   0.000   0.000   0.002   0.004   0.002
 -0.003   0.280   0.000   0.334  -0.032   0.000  -0.244   0.019   0.000   0.000  -0.003  -0.022  -0.013
  0.000   0.000   4.237   0.000   0.000  -2.177   0.000   0.000  -0.032   0.082   0.000   0.000   0.000
 -0.156   0.334   0.000   3.367  -0.761   0.000  -1.439   0.680   0.000   0.000   0.097  -0.053  -0.034
  0.026  -0.032   0.000  -0.761   3.271   0.000   0.680  -1.324   0.000   0.000  -0.027   0.012   0.033
  0.000   0.000  -2.177   0.000   0.000   2.133   0.000   0.000   0.025  -0.059   0.000   0.000   0.000
  0.158  -0.244   0.000  -1.439   0.680   0.000   1.518  -0.602   0.000   0.000  -0.069   0.045   0.030
 -0.026   0.019   0.000   0.680  -1.324   0.000  -0.602   1.387   0.000   0.000   0.025   0.003  -0.032
  0.000   0.000  -0.032   0.000   0.000   0.025   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.082   0.000   0.000  -0.059   0.000   0.000  -0.004   0.014   0.000   0.000   0.000
  0.002  -0.003   0.000   0.097  -0.027   0.000  -0.069   0.025   0.000   0.000   0.006  -0.002  -0.000
  0.004  -0.022   0.000  -0.053   0.012   0.000   0.045   0.003   0.000   0.000  -0.002   0.005  -0.000
  0.002  -0.013   0.000  -0.034   0.033   0.000   0.030  -0.032   0.000   0.000  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193518
  Edisp (eV):   -9.28724

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  107946.09967107552.11183************     0.00000     0.00000   291.86365
  Hartree117026.88035116941.88678************    -0.00000    -0.00000   257.27850
  E(xc)   -2501.99372 -2504.10870 -2501.07335     0.00000    -0.00000     1.04401
  Local  ************************217683.66813     0.00000    -0.00000  -538.50706
  n-local  -662.53142  -665.55413  -675.16398     0.00000    -0.00000    -4.67979
  augment   148.42260   158.81352   159.89374     0.00000     0.00000    -0.76311
  Kinetic 10140.11240 10286.28721 10258.00749    -0.00000    -0.00000    -9.39368
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -10.00488   -10.16787    -7.70345    -0.00000     0.00000    -0.05502
  -------------------------------------------------------------------------------------
  Total       8.29474    10.04444    -0.95130     0.00000     0.00000    -3.21251
  in kB       3.60691     4.36775    -0.41367     0.00000     0.00000    -1.39694
  external pressure =        2.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.125E+03 0.535E-12 0.696E+03   -.124E+03 -.191E-11 -.700E+03   -.593E+00 0.000E+00 0.385E+01   0.561E-01 -.271E-12 -.853E-01
   -.811E+02 -.309E-11 0.697E+02   0.819E+02 -.727E-12 -.725E+02   -.663E+00 0.000E+00 0.277E+01   0.746E-02 -.228E-12 -.308E-01
   0.645E+02 -.600E+02 0.521E+02   -.649E+02 0.599E+02 -.562E+02   0.195E+00 0.113E+00 0.400E+01   0.161E-01 -.101E-01 0.649E-01
   0.645E+02 0.600E+02 0.521E+02   -.649E+02 -.599E+02 -.562E+02   0.195E+00 -.113E+00 0.400E+01   0.161E-01 0.101E-01 0.649E-01
   -.773E+02 -.164E-11 0.779E+02   0.776E+02 0.144E-12 -.806E+02   -.262E+00 0.000E+00 0.274E+01   -.129E-01 -.556E-12 0.385E-01
   0.858E+02 0.133E-11 0.679E+03   -.856E+02 -.150E-11 -.684E+03   -.126E+00 0.000E+00 0.410E+01   -.608E-01 -.500E-12 0.134E+00
   -.579E+02 -.783E+02 0.707E+03   0.580E+02 0.777E+02 -.711E+03   -.245E-01 0.411E+00 0.405E+01   -.937E-01 0.712E-01 0.736E-02
   -.579E+02 0.783E+02 0.707E+03   0.580E+02 -.777E+02 -.711E+03   -.245E-01 -.411E+00 0.405E+01   -.937E-01 -.712E-01 0.736E-02
   0.153E+01 -.275E+00 0.892E+02   -.126E+01 -.293E-01 -.910E+02   -.589E-01 -.107E-01 0.194E+01   0.269E-02 -.736E-02 -.854E-02
   0.153E+01 0.275E+00 0.892E+02   -.126E+01 0.293E-01 -.910E+02   -.589E-01 0.107E-01 0.194E+01   0.269E-02 0.736E-02 -.854E-02
   -.521E+00 0.559E+01 -.259E+03   0.603E+00 -.525E+01 0.258E+03   -.144E+00 -.269E+00 0.118E+01   -.325E-02 0.169E-01 -.699E-03
   -.521E+00 -.559E+01 -.259E+03   0.603E+00 0.525E+01 0.258E+03   -.144E+00 0.269E+00 0.118E+01   -.325E-02 -.169E-01 -.699E-03
   0.135E+02 -.419E-12 -.292E+03   -.143E+02 0.741E-14 0.290E+03   0.508E+00 0.000E+00 0.250E+01   -.155E-01 0.750E-13 0.188E-01
   0.229E+02 0.596E-12 -.294E+03   -.230E+02 -.293E-13 0.292E+03   0.105E+00 0.000E+00 0.197E+01   0.117E-01 -.134E-12 -.106E-01
   0.367E+01 -.786E+01 -.260E+03   -.399E+01 0.745E+01 0.258E+03   0.422E+00 0.663E+00 0.176E+01   0.323E-02 0.191E-01 0.910E-02
   0.367E+01 0.786E+01 -.260E+03   -.399E+01 -.745E+01 0.258E+03   0.422E+00 -.663E+00 0.176E+01   0.323E-02 -.191E-01 0.910E-02
   0.312E+01 0.854E+01 -.427E+03   -.236E+01 -.868E+01 0.420E+03   -.550E+00 -.737E-01 0.629E+01   -.165E-01 0.299E-01 0.325E-01
   0.312E+01 -.854E+01 -.427E+03   -.236E+01 0.868E+01 0.420E+03   -.550E+00 0.737E-01 0.629E+01   -.165E-01 -.299E-01 0.325E-01
   -.747E+00 -.135E+02 -.423E+03   0.161E+01 0.139E+02 0.417E+03   -.120E+01 -.210E+00 0.732E+01   0.141E-01 0.284E-01 -.191E-01
   -.747E+00 0.135E+02 -.423E+03   0.161E+01 -.139E+02 0.417E+03   -.120E+01 0.210E+00 0.732E+01   0.141E-01 -.284E-01 -.191E-01
   0.125E+02 0.629E+01 0.784E+03   -.127E+02 -.720E+01 -.790E+03   0.528E+00 0.998E+00 0.573E+01   -.537E-02 0.179E-01 -.728E-01
   0.125E+02 -.629E+01 0.784E+03   -.127E+02 0.720E+01 -.790E+03   0.528E+00 -.998E+00 0.573E+01   -.537E-02 -.179E-01 -.728E-01
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 -----------------------------------------------------------------------------------------------
   0.436E+01 0.269E-10 -.254E+03   0.109E-11 0.101E-12 -.350E-11   -.426E+01 0.000E+00 0.253E+03   -.922E-01 0.478E-11 0.781E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.02054      8.02780      2.35945         0.077403      0.000000     -0.146413
      4.87105      8.02780      5.11612         0.009330      0.000000      0.117158
      5.51735     12.91672      4.75249        -0.086912      0.072650     -0.024776
      5.51735      3.13888      4.75249        -0.086912     -0.072650     -0.024776
      0.23340      0.00000      5.05012         0.015173      0.000000      0.061831
      3.67762      0.00000      2.50296         0.046467      0.000000     -0.211887
      2.77575      5.14360      2.56880        -0.038467     -0.057014     -0.128535
      2.77575     10.91200      2.56880        -0.038467      0.057014     -0.128535
      9.02649     11.93215      3.71337         0.191098     -0.311563      0.104861
      9.02649      4.12345      3.71337         0.191098      0.311563      0.104861
      1.17056     11.77988      8.62689        -0.065502      0.037456     -0.333900
      1.17056      4.27572      8.62689        -0.065502     -0.037456     -0.333900
      8.30876      0.00000      8.90246        -0.278687      0.000000     -0.035097
      3.47111      8.02780      8.88958        -0.020009      0.000000      0.145588
      6.01108     12.34091      8.64779         0.109139      0.278333     -0.275916
      6.01108      3.71469      8.64779         0.109139     -0.278333     -0.275916
      8.46968     13.40675      7.13546         0.218370     -0.174397     -0.074435
      8.46968      2.64885      7.13546         0.218370      0.174397     -0.074435
      3.73639     10.71236      7.17365        -0.323376      0.231881      0.952908
      3.73639      5.34324      7.17365        -0.323376     -0.231881      0.952908
      9.44613      5.36433      0.98685         0.353734      0.105049      0.050842
      9.44613     10.69127      0.98685         0.353734     -0.105049      0.050842
      4.67073      2.79823      1.14561        -0.003183      0.151305     -0.185747
      4.67073     13.25737      1.14561        -0.003183     -0.151305     -0.185747
      1.54383      8.02780      5.19526         0.067069      0.000000      0.086311
      7.69580      8.02780      7.17920         0.099204      0.000000      0.175582
      2.78494     14.21986      5.96726         0.016189     -0.045822      0.050780
      2.78494      1.83574      5.96726         0.016189      0.045822      0.050780
      6.87334      0.00000      3.82219         0.031926      0.000000     -0.078901
      0.65368      0.00000      2.16558        -0.039364      0.000000      0.075813
      5.71769      6.06069      3.05640        -0.103346      0.047429     -0.021842
      5.71769      9.99491      3.05640        -0.103346     -0.047429     -0.021842
      4.28304     11.90573      7.92781        -0.035101     -0.168877     -0.239007
      4.28304      4.14987      7.92781        -0.035101      0.168877     -0.239007
      9.00807     12.17840      7.84139        -0.017813     -0.000808     -0.075335
      9.00807      3.87720      7.84139        -0.017813      0.000808     -0.075335
      6.99273     13.43987      7.38618         0.217987     -0.167062     -0.033216
      6.99273      2.61573      7.38618         0.217987      0.167062     -0.033216
      9.09397     14.58500      7.86659        -0.179974      0.042321     -0.006658
      9.09397      1.47060      7.86659        -0.179974     -0.042321     -0.006658
      4.34536      9.49317      7.84688        -0.081757      0.052267     -0.229914
      4.34536      6.56243      7.84688        -0.081757     -0.052267     -0.229914
      2.26136     10.68670      7.48081         0.289069      0.148125     -0.137566
      2.26136      5.36890      7.48081         0.289069     -0.148125     -0.137566
      8.79285     13.47858      5.72920        -0.134093     -0.071819      0.479047
      8.79285      2.57702      5.72920        -0.134093      0.071819      0.479047
      3.99342     10.72891      5.76216         0.133109      0.057259     -0.081272
      3.99342      5.32669      5.76216         0.133109     -0.057259     -0.081272
      1.64564      8.02780      8.11583         0.070487      0.000000     -0.239244
      7.56026     10.90183      5.03408         0.073371     -0.103602     -0.095327
      7.56026      5.15377      5.03408         0.073371      0.103602     -0.095327
      1.91693     13.60897      8.65893         0.129065      0.133127      0.308110
      1.91693      2.44663      8.65893         0.129065     -0.133127      0.308110
      6.78158     10.52856      8.66127         0.117430     -0.103670      0.173084
      6.78158      5.52704      8.66127         0.117430      0.103670      0.173084
      0.75672     11.00745      5.10157         0.037212     -0.072401     -0.119543
      0.75672      5.04815      5.10157         0.037212      0.072401     -0.119543
      2.84620      8.02780      2.35423        -0.190667      0.000000      0.235540
      4.03879      3.98683      0.52914         0.091673     -0.269856      0.235379
      4.03879     12.06877      0.52914         0.091673      0.269856      0.235379
      8.72805      4.09950      0.78127        -0.116963     -0.125636      0.182671
      8.72805     11.95610      0.78127        -0.116963      0.125636      0.182671
      1.22450      5.23615      0.49629         0.124171      0.057255     -0.231375
      1.22450     10.81945      0.49629         0.124171     -0.057255     -0.231375
      8.75910      6.51038      0.39554        -0.215579      0.080239     -0.232827
      8.75910      9.54522      0.39554        -0.215579     -0.080239     -0.232827
      4.30252      1.56157      0.42739        -0.103677      0.116013      0.122688
      4.30252     14.49403      0.42739        -0.103677     -0.116013      0.122688
      6.16050      2.94899      1.03728        -0.053786      0.033946      0.096586
      6.16050     13.10661      1.03728        -0.053786     -0.033946      0.096586
      9.54896      5.63789      2.52897        -0.327222     -0.370114      0.140104
      9.54896     10.41771      2.52897        -0.327222      0.370114      0.140104
      4.26107      2.68246      2.61160         0.070512      0.115340     -0.378896
      4.26107     13.37314      2.61160         0.070512     -0.115340     -0.378896
      5.21969      8.02780     10.08951        -0.175707      0.000000      0.201735
      6.39284      0.00000      8.46701         0.428776      0.000000     -0.053459
      0.50227      0.00000     10.05494        -0.202947      0.000000      0.433029
      0.88399      2.71554      3.47970         0.177805     -0.133042     -0.059359
      0.88399     13.34006      3.47970         0.177805      0.133042     -0.059359
      5.73670     13.43948     10.33198         0.014396      0.009730     -0.252634
      5.73670      2.61612     10.33198         0.014396     -0.009730     -0.252634
      0.71482     10.60822     10.17052         0.003219     -0.306547     -0.051016
      0.71482      5.44738     10.17052         0.003219      0.306547     -0.051016
      7.56282      2.95520      3.10464         0.128019     -0.134007      0.095557
      7.56282     13.10040      3.10464         0.128019      0.134007      0.095557
      5.48315      0.00000      6.20167         0.048680      0.000000      0.325631
      1.53457      8.02780      7.09175         0.075852      0.000000     -0.049590
      0.75148      8.02780      8.48493        -0.357350      0.000000      0.172288
      6.88218     10.51613      4.34598         0.064926      0.081750      0.078134
      6.88218      5.53947      4.34598         0.064926     -0.081750      0.078134
      7.92590     10.11085      5.47572         0.085613      0.101982      0.017037
      7.92590      5.94475      5.47572         0.085613     -0.101982      0.017037
      2.41855     13.80028      7.77107         0.010361     -0.028523     -0.165096
      2.41855      2.25532      7.77107         0.010361      0.028523     -0.165096
      1.10918     14.16607      8.53151        -0.136780      0.030250     -0.082940
      1.10918      1.88953      8.53151        -0.136780     -0.030250     -0.082940
      7.53550     10.20879      8.11067        -0.012040      0.024837     -0.014795
      7.53550      5.84681      8.11067        -0.012040     -0.024837     -0.014795
      6.05626      9.91102      8.39246        -0.244410     -0.145229     -0.039363
      6.05626      6.14458      8.39246        -0.244410      0.145229     -0.039363
      0.91972     10.03556      4.98478         0.015883      0.119121      0.018778
      0.91972      6.02004      4.98478         0.015883     -0.119121      0.018778
      1.27817     11.26160      5.88299         0.009534     -0.042991     -0.162749
      1.27817      4.79400      5.88299         0.009534      0.042991     -0.162749
      2.63094      8.02780      3.31526         0.051941      0.000000     -0.301031
      3.81515      8.02780      2.26738         0.258661      0.000000      0.007181
      5.32861      8.02780     11.06172         0.016622      0.000000     -0.276996
      6.09948      8.02780      9.65527         0.133498      0.000000      0.047246
      5.92900      0.00000      7.25489        -0.128133      0.000000     -0.057238
      0.65544      0.00000     11.02640        -0.071457      0.000000     -0.410893
      5.63194      0.00000      9.05830        -0.305185      0.000000      0.306931
      1.37477      0.00000      9.60959         0.108972      0.000000      0.129901
      1.60171      2.52068      4.12165        -0.068014      0.138980     -0.044464
      1.60171     13.53492      4.12165        -0.068014     -0.138980     -0.044464
      0.81371      1.89872      2.89325        -0.016713      0.053669     -0.104670
      0.81371     14.15688      2.89325        -0.016713     -0.053669     -0.104670
      4.80177     13.56064     10.60996         0.102579      0.080152      0.080692
      4.80177      2.49496     10.60996         0.102579     -0.080152      0.080692
      6.14480     14.35525     10.28071        -0.102211     -0.176505      0.108984
      6.14480      1.70035     10.28071        -0.102211      0.176505      0.108984
      9.35753     10.41968     10.27530         0.063282     -0.070407      0.131252
      9.35753      5.63592     10.27530         0.063282      0.070407      0.131252
      1.18695      9.70936     10.20374        -0.091335      0.227811      0.128582
      1.18695      6.34624     10.20374        -0.091335     -0.227811      0.128582
      7.67784      1.98222      3.13774         0.012322     -0.017463      0.058658
      7.67784     14.07338      3.13774         0.012322      0.017463      0.058658
      7.05994      3.08382      2.20469        -0.143516      0.019676     -0.163297
      7.05994     12.97178      2.20469        -0.143516     -0.019676     -0.163297
      6.00861      0.00000      5.26558         0.231261      0.000000      0.036266
      4.51215      0.00000      6.08901        -0.318401      0.000000      0.166185
 -----------------------------------------------------------------------------------
    total drift:                                0.005858      0.000000      0.052370


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.6376186521 eV

  energy  without entropy=     -661.5521356034  energy(sigma->0) =     -661.59487713
 
 d Force = 0.7231977E-01[-0.804E-03, 0.145E+00]  d Energy = 0.7313149E-01-0.812E-03
 d Force = 0.4148522E+03[ 0.417E+03, 0.413E+03]  d Ewald  = 0.4148547E+03-0.253E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2132094E-02  (-0.6594903E+01)
 number of electron     559.9999926 magnetization 
 augmentation part       34.5483302 magnetization 

  free energy =  -0.652352561033E+03  energy without entropy=  -0.652273300195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1114612E+01  (-0.1218105E+01)
 number of electron     559.9999927 magnetization 
 augmentation part       34.1693274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1647
  0.1647

  free energy =  -0.653467173309E+03  energy without entropy=  -0.653458439781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.9313533E+00  (-0.5436945E+00)
 number of electron     559.9999929 magnetization 
 augmentation part       34.7399312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3534
  0.5812  0.1255

  free energy =  -0.652535820008E+03  energy without entropy=  -0.652484247134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3200307E+00  (-0.5906197E+00)
 number of electron     559.9999918 magnetization 
 augmentation part       34.1531534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3771
  0.9164  0.1075  0.1075

  free energy =  -0.652855850685E+03  energy without entropy=  -0.652833605374E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3382254E+00  (-0.2688652E+00)
 number of electron     559.9999927 magnetization 
 augmentation part       34.4323024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4596
  0.9333  0.7016  0.1018  0.1018

  free energy =  -0.652517625332E+03  energy without entropy=  -0.652450937698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2534225E-01  (-0.4132133E-01)
 number of electron     559.9999926 magnetization 
 augmentation part       34.4967599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5592
  1.3684  0.9211  0.3045  0.1009  0.1009

  free energy =  -0.652492283084E+03  energy without entropy=  -0.652404250998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4735432E-02  (-0.1377129E-01)
 number of electron     559.9999925 magnetization 
 augmentation part       34.5261231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6262
  1.7536  0.9112  0.6174  0.2730  0.1011  0.1011

  free energy =  -0.652497018516E+03  energy without entropy=  -0.652419165096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.7997830E-02  (-0.1233679E-01)
 number of electron     559.9999927 magnetization 
 augmentation part       34.5265258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  2.1190  0.9948  0.5642  0.5642  0.1011  0.1011  0.2491

  free energy =  -0.652489020686E+03  energy without entropy=  -0.652403540296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1224923E-02  (-0.1771020E-02)
 number of electron     559.9999926 magnetization 
 augmentation part       34.5025859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  2.4254  0.9580  0.9580  0.5495  0.5495  0.1011  0.1011  0.2482

  free energy =  -0.652487795762E+03  energy without entropy=  -0.652402369880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.5061447E-05  (-0.7260510E-04)
 number of electron     559.9999926 magnetization 
 augmentation part       34.5025859 magnetization 

  free energy =  -0.652487790701E+03  energy without entropy=  -0.652402110832E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3705       2 -39.2930       3 -38.6028       4 -38.6028       5 -39.1457
       6 -37.4636       7 -37.4738       8 -37.4738       9 -42.4112      10 -42.4112
      11 -45.2543      12 -45.2543      13 -45.0870      14 -45.0758      15 -45.3681
      16 -45.3681      17-100.4636      18-100.4636      19-100.4429      20-100.4429
      21 -96.4094      22 -96.4094      23 -96.3588      24 -96.3588      25 -97.7524
      26 -97.8998      27 -97.5151      28 -97.5151      29 -97.1531      30 -95.7725
      31 -96.2216      32 -96.2216      33 -80.1989      34 -80.1989      35 -80.2254
      36 -80.2254      37 -80.1867      38 -80.1867      39 -80.2623      40 -80.2623
      41 -80.2457      42 -80.2457      43 -80.2680      44 -80.2680      45 -79.6337
      46 -79.6337      47 -79.5368      48 -79.5368      49 -80.3370      50 -78.6875
      51 -78.6875      52 -80.5576      53 -80.5576      54 -81.2135      55 -81.2135
      56 -79.0941      57 -79.0941      58 -77.6184      59 -76.2299      60 -76.2299
      61 -76.3494      62 -76.3494      63 -76.2912      64 -76.2912      65 -76.2577
      66 -76.2577      67 -76.1765      68 -76.1765      69 -76.5185      70 -76.5185
      71 -76.4571      72 -76.4571      73 -76.1168      74 -76.1168      75 -81.6056
      76 -79.3902      77 -81.9342      78 -78.4715      79 -78.4715      80 -82.0047
      81 -82.0047      82 -81.8173      83 -81.8173      84 -77.7794      85 -77.7794
      86 -79.9793      87 -42.7329      88 -44.2515      89 -41.2672      90 -41.2672
      91 -42.7791      92 -42.7791      93 -42.8764      94 -42.8764      95 -44.2084
      96 -44.2084      97 -44.4999      98 -44.4999      99 -44.4764     100 -44.4764
     101 -42.4501     102 -42.4501     103 -43.1480     104 -43.1480     105 -41.7066
     106 -41.5499     107 -45.3418     108 -45.0908     109 -41.7032     110 -45.5822
     111 -43.8944     112 -45.5047     113 -42.3049     114 -42.3049     115 -41.3457
     116 -41.3457     117 -45.5650     118 -45.5650     119 -44.9879     120 -44.9879
     121 -45.4313     122 -45.4313     123 -44.5887     124 -44.5887     125 -41.6900
     126 -41.6900     127 -39.9484     128 -39.9484     129 -41.6979     130 -43.3323
 
 
 
 E-fermi :  -2.3230     XC(G=0):  -4.1743     alpha+bet : -3.1975

 Fermi energy:        -2.3229797910

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0269      2.00000
      2     -31.8808      2.00000
      3     -31.3504      2.00000
      4     -31.3504      2.00000
      5     -30.2182      2.00000
      6     -30.2177      2.00000
      7     -30.2079      2.00000
      8     -30.1191      2.00000
      9     -28.8377      2.00000
     10     -28.8311      2.00000
     11     -28.8259      2.00000
     12     -28.8193      2.00000
     13     -26.4858      2.00000
     14     -26.4747      2.00000
     15     -26.4719      2.00000
     16     -26.2821      2.00000
     17     -26.2798      2.00000
     18     -26.1650      2.00000
     19     -25.8726      2.00000
     20     -25.8623      2.00000
     21     -25.1989      2.00000
     22     -25.1970      2.00000
     23     -24.9826      2.00000
     24     -24.9822      2.00000
     25     -24.8881      2.00000
     26     -24.8572      2.00000
     27     -24.8555      2.00000
     28     -24.7732      2.00000
     29     -24.7723      2.00000
     30     -24.7640      2.00000
     31     -24.7578      2.00000
     32     -24.6849      2.00000
     33     -24.6680      2.00000
     34     -24.6450      2.00000
     35     -24.6249      2.00000
     36     -24.6165      2.00000
     37     -24.5677      2.00000
     38     -24.5584      2.00000
     39     -24.5446      2.00000
     40     -24.5199      2.00000
     41     -23.7973      2.00000
     42     -23.7938      2.00000
     43     -23.3556      2.00000
     44     -23.2681      2.00000
     45     -23.2675      2.00000
     46     -23.0744      2.00000
     47     -23.0714      2.00000
     48     -22.4242      2.00000
     49     -22.4211      2.00000
     50     -22.3701      2.00000
     51     -20.9276      2.00000
     52     -20.9068      2.00000
     53     -20.8381      2.00000
     54     -20.8372      2.00000
     55     -20.7551      2.00000
     56     -20.7503      2.00000
     57     -20.6898      2.00000
     58     -20.6837      2.00000
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    290       0.4711      0.00000
    291       0.5024      0.00000
    292       0.5993      0.00000
    293       0.6727      0.00000
    294       0.7490      0.00000
    295       1.0338      0.00000
    296       1.1393      0.00000
    297       1.3010      0.00000
    298       1.3032      0.00000
    299       1.3951      0.00000
    300       1.4049      0.00000
    301       1.6147      0.00000
    302       1.6981      0.00000
    303       1.7319      0.00000
    304       1.8475      0.00000
    305       1.9006      0.00000
    306       1.9626      0.00000
    307       2.0079      0.00000
    308       2.0848      0.00000
    309       2.1490      0.00000
    310       2.2632      0.00000
    311       2.2643      0.00000
    312       2.3181      0.00000
    313       2.3651      0.00000
    314       2.3677      0.00000
    315       2.4949      0.00000
    316       2.4963      0.00000
    317       2.5551      0.00000
    318       2.6224      0.00000
    319       2.6251      0.00000
    320       2.6679      0.00000
    321       2.7118      0.00000
    322       2.7369      0.00000
    323       2.7694      0.00000
    324       2.7916      0.00000
    325       2.8356      0.00000
    326       2.8599      0.00000
    327       2.9273      0.00000
    328       3.0043      0.00000
    329       3.0271      0.00000
    330       3.0893      0.00000
    331       3.1864      0.00000
    332       3.2181      0.00000
    333       3.2264      0.00000
    334       3.2470      0.00000
    335       3.2638      0.00000
    336       3.2760      0.00000
    337       3.3245      0.00000
    338       3.3796      0.00000
    339       3.4489      0.00000
    340       3.4632      0.00000
    341       3.5422      0.00000
    342       3.5499      0.00000
    343       3.5678      0.00000
    344       3.5830      0.00000
    345       3.5999      0.00000
    346       3.6661      0.00000
    347       3.6771      0.00000
    348       3.7299      0.00000
    349       3.8181      0.00000
    350       3.9039      0.00000
    351       3.9276      0.00000
    352       3.9512      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.671  -0.288   0.000  -0.007   0.001   0.000  -0.007   0.001
 -0.288  -1.869   0.000  -0.010   0.001   0.000  -0.010   0.001
  0.000   0.000 -17.281   0.000   0.000 -17.016   0.000   0.000
 -0.007  -0.010   0.000 -17.292  -0.006   0.000 -17.027  -0.006
  0.001   0.001   0.000  -0.006 -17.290   0.000  -0.006 -17.025
  0.000   0.000 -17.016   0.000   0.000 -16.748   0.000   0.000
 -0.007  -0.010   0.000 -17.027  -0.006   0.000 -16.758  -0.006
  0.001   0.001   0.000  -0.006 -17.025   0.000  -0.006 -16.756
  0.000   0.000   0.001  -0.000   0.000   0.001  -0.000   0.000
  0.000   0.000  -0.009   0.000  -0.000  -0.008   0.000  -0.000
 -0.003  -0.001  -0.000  -0.011  -0.001  -0.000  -0.011  -0.001
 -0.005  -0.001  -0.000   0.001  -0.009  -0.000   0.001  -0.009
 -0.003  -0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.154   0.027   0.000   0.157  -0.028   0.000   0.000   0.002   0.004   0.003
 -0.003   0.280   0.000   0.327  -0.027   0.000  -0.237   0.014   0.000   0.000  -0.003  -0.023  -0.013
  0.000   0.000   4.238   0.000   0.000  -2.177   0.000   0.000  -0.030   0.080   0.000   0.000   0.000
 -0.154   0.327   0.000   3.358  -0.778   0.000  -1.431   0.694   0.000   0.000   0.096  -0.052  -0.034
  0.027  -0.027   0.000  -0.778   3.285   0.000   0.694  -1.337   0.000   0.000  -0.027   0.011   0.032
  0.000   0.000  -2.177   0.000   0.000   2.132   0.000   0.000   0.023  -0.058   0.000   0.000   0.000
  0.157  -0.237   0.000  -1.431   0.694   0.000   1.512  -0.614   0.000   0.000  -0.068   0.044   0.030
 -0.028   0.014   0.000   0.694  -1.337   0.000  -0.614   1.399   0.000   0.000   0.025   0.004  -0.031
  0.000   0.000  -0.030   0.000   0.000   0.023   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.080   0.000   0.000  -0.058   0.000   0.000  -0.004   0.014   0.000   0.000   0.000
  0.002  -0.003   0.000   0.096  -0.027   0.000  -0.068   0.025   0.000   0.000   0.006  -0.002  -0.000
  0.004  -0.023   0.000  -0.052   0.011   0.000   0.044   0.004   0.000   0.000  -0.002   0.005  -0.000
  0.003  -0.013   0.000  -0.034   0.032   0.000   0.030  -0.031   0.000   0.000  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193561
  Edisp (eV):   -9.27147

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  107684.55231107256.43797************     0.00000    -0.00000   288.43156
  Hartree116753.37966116651.18637************    -0.00000    -0.00000   253.38365
  E(xc)   -2502.19694 -2504.38264 -2501.40415     0.00000     0.00000     1.04951
  Local  ************************217087.85849     0.00000     0.00000  -529.27810
  n-local  -662.02362  -665.80159  -676.29250     0.00000    -0.00000    -4.96662
  augment   148.39604   158.97208   160.13943     0.00000    -0.00000    -0.88475
  Kinetic 10136.78414 10287.65048 10262.82120    -0.00000     0.00000   -10.49507
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.96883   -10.13285    -7.67045    -0.00000     0.00000    -0.05331
  -------------------------------------------------------------------------------------
  Total       8.13265    11.01210    -0.36917     0.00000     0.00000    -2.81313
  in kB       3.53642     4.78853    -0.16053     0.00000     0.00000    -1.22327
  external pressure =        2.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+03 0.365E-11 0.700E+03   -.124E+03 -.453E-12 -.704E+03   -.589E+00 0.000E+00 0.382E+01   0.101E+00 0.133E-11 -.244E+00
   -.819E+02 -.204E-11 0.665E+02   0.825E+02 0.579E-12 -.692E+02   -.606E+00 0.000E+00 0.276E+01   0.137E-01 0.176E-11 -.986E-01
   0.652E+02 -.614E+02 0.548E+02   -.656E+02 0.613E+02 -.588E+02   0.184E+00 0.173E+00 0.399E+01   0.163E-01 -.252E-01 -.239E-01
   0.652E+02 0.614E+02 0.548E+02   -.656E+02 -.613E+02 -.588E+02   0.184E+00 -.173E+00 0.399E+01   0.163E-01 0.252E-01 -.239E-01
   -.776E+02 -.170E-12 0.769E+02   0.778E+02 -.659E-12 -.796E+02   -.279E+00 0.000E+00 0.272E+01   0.644E-02 -.170E-11 -.588E-01
   0.847E+02 -.269E-12 0.681E+03   -.845E+02 -.868E-12 -.686E+03   -.153E+00 0.000E+00 0.409E+01   -.751E-01 -.104E-11 0.481E-01
   -.578E+02 -.786E+02 0.708E+03   0.581E+02 0.780E+02 -.712E+03   -.468E-01 0.398E+00 0.399E+01   -.158E+00 0.973E-01 -.957E-01
   -.578E+02 0.786E+02 0.708E+03   0.581E+02 -.780E+02 -.712E+03   -.468E-01 -.398E+00 0.399E+01   -.158E+00 -.973E-01 -.957E-01
   0.155E+01 -.204E+00 0.897E+02   -.131E+01 -.979E-01 -.915E+02   -.519E-01 -.416E-02 0.185E+01   0.725E-02 -.145E-01 -.345E-01
   0.155E+01 0.204E+00 0.897E+02   -.131E+01 0.979E-01 -.915E+02   -.519E-01 0.416E-02 0.185E+01   0.725E-02 0.145E-01 -.345E-01
   0.654E-01 0.615E+01 -.258E+03   0.270E-01 -.575E+01 0.257E+03   -.186E+00 -.313E+00 0.113E+01   -.199E-02 0.677E-02 -.122E-01
   0.654E-01 -.615E+01 -.258E+03   0.270E-01 0.575E+01 0.257E+03   -.186E+00 0.313E+00 0.113E+01   -.199E-02 -.677E-02 -.122E-01
   0.131E+02 -.140E-12 -.292E+03   -.140E+02 -.227E-13 0.289E+03   0.635E+00 0.000E+00 0.252E+01   0.425E-03 -.315E-12 -.463E-02
   0.230E+02 0.628E-13 -.294E+03   -.231E+02 0.361E-13 0.292E+03   0.171E+00 0.000E+00 0.191E+01   0.464E-02 0.471E-12 -.137E-01
   0.396E+01 -.870E+01 -.259E+03   -.422E+01 0.824E+01 0.257E+03   0.357E+00 0.707E+00 0.168E+01   0.212E-02 0.251E-02 -.723E-02
   0.396E+01 0.870E+01 -.259E+03   -.422E+01 -.824E+01 0.257E+03   0.357E+00 -.707E+00 0.168E+01   0.212E-02 -.251E-02 -.723E-02
   0.394E+01 0.819E+01 -.428E+03   -.312E+01 -.821E+01 0.421E+03   -.855E+00 -.653E-01 0.691E+01   0.477E-02 -.486E-02 -.481E-01
   0.394E+01 -.819E+01 -.428E+03   -.312E+01 0.821E+01 0.421E+03   -.855E+00 0.653E-01 0.691E+01   0.477E-02 0.486E-02 -.481E-01
   -.186E+01 -.118E+02 -.423E+03   0.285E+01 0.123E+02 0.416E+03   -.895E+00 -.351E+00 0.628E+01   -.510E-02 0.148E-01 -.490E-01
   -.186E+01 0.118E+02 -.423E+03   0.285E+01 -.123E+02 0.416E+03   -.895E+00 0.351E+00 0.628E+01   -.510E-02 -.148E-01 -.490E-01
   0.143E+02 0.581E+01 0.788E+03   -.143E+02 -.679E+01 -.793E+03   -.422E-01 0.113E+01 0.557E+01   -.187E-01 0.511E-01 -.139E+00
   0.143E+02 -.581E+01 0.788E+03   -.143E+02 0.679E+01 -.793E+03   -.422E-01 -.113E+01 0.557E+01   -.187E-01 -.511E-01 -.139E+00
   0.292E+01 0.141E+02 0.767E+03   -.419E+01 -.143E+02 -.770E+03   0.135E+01 0.725E-01 0.319E+01   -.277E-01 0.204E-01 0.637E-01
   0.292E+01 -.141E+02 0.767E+03   -.419E+01 0.143E+02 -.770E+03   0.135E+01 -.725E-01 0.319E+01   -.277E-01 -.204E-01 0.637E-01
   0.820E+02 -.344E-12 0.134E+02   -.823E+02 0.571E-12 -.140E+02   0.318E+00 0.000E+00 0.730E+00   -.232E-01 0.129E-11 -.103E+00
   -.812E+02 0.355E-11 -.471E+03   0.813E+02 0.239E-12 0.470E+03   -.448E-01 0.000E+00 0.835E+00   0.170E-01 0.259E-11 -.522E-01
   -.409E+02 -.880E+02 -.197E+03   0.413E+02 0.884E+02 0.196E+03   -.337E+00 -.311E+00 0.965E+00   -.160E-01 -.958E-02 -.256E-01
   -.409E+02 0.880E+02 -.197E+03   0.413E+02 -.884E+02 0.196E+03   -.337E+00 0.311E+00 0.965E+00   -.160E-01 0.958E-02 -.256E-01
   -.188E+02 -.141E-11 0.398E+03   0.193E+02 -.687E-12 -.399E+03   -.401E+00 0.000E+00 0.169E+01   0.389E-01 -.166E-11 0.104E-01
   0.539E+02 -.152E-11 0.824E+03   -.544E+02 -.111E-11 -.826E+03   0.521E+00 0.000E+00 0.185E+01   -.325E-01 -.718E-12 -.130E-01
   0.157E+02 -.889E+02 0.561E+03   -.161E+02 0.887E+02 -.563E+03   0.226E+00 0.303E+00 0.155E+01   0.483E-01 0.472E-01 -.531E-01
   0.157E+02 0.889E+02 0.561E+03   -.161E+02 -.887E+02 -.563E+03   0.226E+00 -.303E+00 0.155E+01   0.483E-01 -.472E-01 -.531E-01
   -.614E+02 -.225E+03 -.702E+03   0.664E+02 0.259E+03 0.719E+03   -.497E+01 -.336E+02 -.169E+02   -.388E-02 0.350E-02 -.306E-01
   -.614E+02 0.225E+03 -.702E+03   0.664E+02 -.259E+03 0.719E+03   -.497E+01 0.336E+02 -.169E+02   -.388E-02 -.350E-02 -.306E-01
   -.678E+02 0.230E+03 -.677E+03   0.737E+02 -.264E+03 0.693E+03   -.577E+01 0.339E+02 -.152E+02   -.113E-01 0.600E-02 -.473E-01
   -.678E+02 -.230E+03 -.677E+03   0.737E+02 0.264E+03 0.693E+03   -.577E+01 -.339E+02 -.152E+02   -.113E-01 -.600E-02 -.473E-01
   0.251E+03 -.200E+02 -.497E+03   -.290E+03 0.285E+02 0.495E+03   0.401E+02 -.865E+01 0.154E+01   0.913E-02 -.752E-02 -.643E-01
   0.251E+03 0.200E+02 -.497E+03   -.290E+03 -.285E+02 0.495E+03   0.401E+02 0.865E+01 0.154E+01   0.913E-02 0.752E-02 -.643E-01
   -.975E+02 -.171E+03 -.662E+03   0.117E+03 0.198E+03 0.676E+03   -.196E+02 -.270E+02 -.137E+02   -.106E-01 -.578E-03 -.357E-01
   -.975E+02 0.171E+03 -.662E+03   0.117E+03 -.198E+03 0.676E+03   -.196E+02 0.270E+02 -.137E+02   -.106E-01 0.578E-03 -.357E-01
   -.935E+02 0.168E+03 -.644E+03   0.113E+03 -.197E+03 0.657E+03   -.197E+02 0.294E+02 -.130E+02   0.203E-04 0.126E-01 -.617E-01
   -.935E+02 -.168E+03 -.644E+03   0.113E+03 0.197E+03 0.657E+03   -.197E+02 -.294E+02 -.130E+02   0.203E-04 -.126E-01 -.617E-01
   0.236E+03 0.180E+02 -.531E+03   -.274E+03 -.270E+02 0.532E+03   0.384E+02 0.909E+01 -.145E+01   -.266E-02 0.278E-01 -.888E-01
   0.236E+03 -.180E+02 -.531E+03   -.274E+03 0.270E+02 0.532E+03   0.384E+02 -.909E+01 -.145E+01   -.266E-02 -.278E-01 -.888E-01
   -.619E+02 -.352E+02 0.969E+02   0.742E+02 0.384E+02 -.148E+03   -.123E+02 -.321E+01 0.510E+02   0.325E-01 -.121E-01 -.255E-01
   -.619E+02 0.352E+02 0.969E+02   0.742E+02 -.384E+02 -.148E+03   -.123E+02 0.321E+01 0.510E+02   0.325E-01 0.121E-01 -.255E-01
   -.373E+02 -.111E+01 0.122E+03   0.464E+02 0.192E+01 -.173E+03   -.902E+01 -.777E+00 0.523E+02   0.393E-02 0.112E-01 -.531E-01
   -.373E+02 0.111E+01 0.122E+03   0.464E+02 -.192E+01 -.173E+03   -.902E+01 0.777E+00 0.523E+02   0.393E-02 -.112E-01 -.531E-01
   0.789E+02 -.114E-11 -.657E+03   -.518E+02 0.129E-12 0.668E+03   -.274E+02 0.000E+00 -.106E+02   -.168E-01 0.149E-11 -.105E+00
   -.500E+01 0.741E+02 -.236E+02   0.668E+01 -.373E+02 0.280E+02   -.157E+01 -.368E+02 -.436E+01   0.378E-01 -.166E-01 -.716E-01
   -.500E+01 -.741E+02 -.236E+02   0.668E+01 0.373E+02 0.280E+02   -.157E+01 0.368E+02 -.436E+01   0.378E-01 0.166E-01 -.716E-01
   -.106E+03 -.355E+02 -.806E+03   0.124E+03 0.222E+02 0.833E+03   -.184E+02 0.134E+02 -.268E+02   -.868E-02 -.840E-02 -.820E-02
   -.106E+03 0.355E+02 -.806E+03   0.124E+03 -.222E+02 0.833E+03   -.184E+02 -.134E+02 -.268E+02   -.868E-02 0.840E-02 -.820E-02
   -.717E+02 0.174E+02 -.787E+03   0.742E+02 0.332E+01 0.814E+03   -.248E+01 -.207E+02 -.269E+02   -.724E-02 0.284E-01 -.220E-01
   -.717E+02 -.174E+02 -.787E+03   0.742E+02 -.332E+01 0.814E+03   -.248E+01 0.207E+02 -.269E+02   -.724E-02 -.284E-01 -.220E-01
   0.194E+02 0.343E+02 0.103E+02   -.411E+02 -.142E+02 -.321E+02   0.217E+02 -.201E+02 0.217E+02   -.137E-01 -.263E-01 -.101E+00
   0.194E+02 -.343E+02 0.103E+02   -.411E+02 0.142E+02 -.321E+02   0.217E+02 0.201E+02 0.217E+02   -.137E-01 0.263E-01 -.101E+00
   -.135E+02 -.446E-12 0.643E+03   -.176E+02 0.991E-12 -.678E+03   0.312E+02 0.000E+00 0.353E+02   -.736E-01 0.399E-12 -.757E-01
   0.861E+02 -.227E+03 0.989E+03   -.106E+03 0.266E+03 -.101E+04   0.197E+02 -.388E+02 0.239E+02   -.747E-01 0.124E+00 -.341E-01
   0.861E+02 0.227E+03 0.989E+03   -.106E+03 -.266E+03 -.101E+04   0.197E+02 0.388E+02 0.239E+02   -.747E-01 -.124E+00 -.341E-01
   0.108E+03 0.274E+03 0.889E+03   -.132E+03 -.317E+03 -.899E+03   0.239E+02 0.430E+02 0.970E+01   0.117E+00 0.161E+00 -.221E-01
   0.108E+03 -.274E+03 0.889E+03   -.132E+03 0.317E+03 -.899E+03   0.239E+02 -.430E+02 0.970E+01   0.117E+00 -.161E+00 -.221E-01
   -.246E+03 0.133E+02 0.981E+03   0.292E+03 -.176E+02 -.100E+04   -.455E+02 0.425E+01 0.202E+02   -.192E+00 0.808E-01 -.352E-02
   -.246E+03 -.133E+02 0.981E+03   0.292E+03 0.176E+02 -.100E+04   -.455E+02 -.425E+01 0.202E+02   -.192E+00 -.808E-01 -.352E-02
   0.157E+03 -.185E+03 0.991E+03   -.181E+03 0.223E+03 -.101E+04   0.232E+02 -.377E+02 0.234E+02   0.642E-01 -.201E-01 0.253E-02
   0.157E+03 0.185E+03 0.991E+03   -.181E+03 -.223E+03 -.101E+04   0.232E+02 0.377E+02 0.234E+02   0.642E-01 0.201E-01 0.253E-02
   0.754E+02 0.226E+03 0.101E+04   -.866E+02 -.266E+03 -.103E+04   0.112E+02 0.399E+02 0.273E+02   -.510E-01 -.176E-01 -.469E-01
   0.754E+02 -.226E+03 0.101E+04   -.866E+02 0.266E+03 -.103E+04   0.112E+02 -.399E+02 0.273E+02   -.510E-01 0.176E-01 -.469E-01
   -.244E+03 0.184E+02 0.858E+03   0.285E+03 -.151E+02 -.871E+03   -.417E+02 -.340E+01 0.128E+02   0.150E+00 0.776E-01 -.894E-02
   -.244E+03 -.184E+02 0.858E+03   0.285E+03 0.151E+02 -.871E+03   -.417E+02 0.340E+01 0.128E+02   0.150E+00 -.776E-01 -.894E-02
   -.391E+01 -.878E+02 0.296E+03   0.902E+01 0.102E+03 -.266E+03   -.539E+01 -.144E+02 -.297E+02   -.102E-01 0.267E-01 -.236E+00
   -.391E+01 0.878E+02 0.296E+03   0.902E+01 -.102E+03 -.266E+03   -.539E+01 0.144E+02 -.297E+02   -.102E-01 -.267E-01 -.236E+00
   0.101E+03 0.523E+02 0.290E+03   -.113E+03 -.555E+02 -.253E+03   0.119E+02 0.329E+01 -.371E+02   -.561E-01 0.302E-01 0.486E-01
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 -----------------------------------------------------------------------------------------------
   0.424E+01 0.669E-10 -.249E+03   -.178E-11 -.282E-13 0.141E-11   -.402E+01 0.000E+00 0.253E+03   -.190E+00 -.407E-11 -.375E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.99850      8.02780      2.34191         0.098502      0.000000     -0.158523
      4.88309      8.02780      5.12318        -0.012110      0.000000      0.132164
      5.51289     12.91626      4.74547        -0.108427      0.068639     -0.041831
      5.51289      3.13934      4.74547        -0.108427     -0.068639     -0.041831
      0.24706      0.00000      5.05087        -0.001048      0.000000      0.077767
      3.67583      0.00000      2.48623         0.057063      0.000000     -0.226123
      2.77294      5.14956      2.55718        -0.025863     -0.064332     -0.128658
      2.77294     10.90604      2.55718        -0.025863      0.064332     -0.128658
      9.03073     11.92784      3.70584         0.174510     -0.310385      0.021220
      9.03073      4.12776      3.70584         0.174510      0.310385      0.021220
      1.16775     11.77431      8.62169        -0.097650      0.048005     -0.311128
      1.16775      4.28129      8.62169        -0.097650     -0.048005     -0.311128
      8.30160      0.00000      8.90220        -0.225655      0.000000     -0.020582
      3.46113      8.02780      8.89632         0.026304      0.000000      0.134488
      6.01431     12.35127      8.63954         0.101050      0.268826     -0.291527
      6.01431      3.70433      8.63954         0.101050     -0.268826     -0.291527
      8.47526     13.40589      7.13059        -0.017067     -0.077094      0.308003
      8.47526      2.64971      7.13059        -0.017067      0.077094      0.308003
      3.73185     10.71515      7.18581         0.088087      0.151883     -0.189273
      3.73185      5.34045      7.18581         0.088087     -0.151883     -0.189273
      9.44648      5.36328      0.97100        -0.042254      0.209175      0.219862
      9.44648     10.69232      0.97100        -0.042254     -0.209175      0.219862
      4.66993      2.80621      1.13110         0.057010     -0.074320      0.177767
      4.66993     13.24939      1.13110         0.057010      0.074320      0.177767
      1.54649      8.02780      5.19622         0.065009      0.000000      0.073489
      7.70826      8.02780      7.21426         0.103809      0.000000      0.175214
      2.78272     14.21615      5.97971         0.016844     -0.049680      0.062108
      2.78272      1.83945      5.97971         0.016844      0.049680      0.062108
      6.87263      0.00000      3.83340         0.007613      0.000000     -0.043208
      0.64427      0.00000      2.17087        -0.030428      0.000000      0.050281
      5.71718      6.05744      3.06345        -0.124631      0.050060     -0.042351
      5.71718      9.99816      3.06345        -0.124631     -0.050060     -0.042351
      4.27978     11.90268      7.93572         0.017432     -0.016489     -0.034696
      4.27978      4.15292      7.93572         0.017432      0.016489     -0.034696
      9.00244     12.17738      7.84240         0.043757     -0.034722     -0.036378
      9.00244      3.87822      7.84240         0.043757      0.034722     -0.036378
      6.99326     13.43745      7.36620         0.275754     -0.154546     -0.022445
      6.99326      2.61815      7.36620         0.275754      0.154546     -0.022445
      9.08879     14.58745      7.86775        -0.154438     -0.034412      0.009312
      9.08879      1.46815      7.86775        -0.154438      0.034412      0.009312
      4.33940      9.49094      7.84500        -0.106118      0.012953     -0.089583
      4.33940      6.56466      7.84500        -0.106118     -0.012953     -0.089583
      2.26034     10.69409      7.46727         0.014721      0.112547      0.034416
      2.26034      5.36151      7.46727         0.014721     -0.112547      0.034416
      8.81098     13.47940      5.73579        -0.024129     -0.083734      0.046980
      8.81098      2.57620      5.73579        -0.024129      0.083734      0.046980
      4.00244     10.73767      5.76364         0.008561      0.027707      0.559468
      4.00244      5.31793      5.76364         0.008561     -0.027707      0.559468
      1.64316      8.02780      8.11241        -0.281412      0.000000     -0.060107
      7.56561     10.90138      5.03226         0.180269      0.070370     -0.004044
      7.56561      5.15422      5.03226         0.180269     -0.070370     -0.004044
      1.91514     13.60170      8.67267         0.121335      0.143564      0.230809
      1.91514      2.45390      8.67267         0.121335     -0.143564      0.230809
      6.77544     10.53591      8.66725         0.038105     -0.004827      0.264154
      6.77544      5.51969      8.66725         0.038105      0.004827      0.264154
      0.75816     11.00288      5.09175        -0.005189     -0.014874     -0.149412
      0.75816      5.05272      5.09175        -0.005189      0.014874     -0.149412
      2.84569      8.02780      2.35409         0.045380      0.000000     -0.008930
      4.04463      3.99079      0.52134        -0.032240     -0.001370      0.047920
      4.04463     12.06481      0.52134        -0.032240      0.001370      0.047920
      8.73181      4.09015      0.78444        -0.071368     -0.041770      0.114447
      8.73181     11.96545      0.78444        -0.071368      0.041770      0.114447
      1.21898      5.24197      0.48127         0.334360      0.039542     -0.354844
      1.21898     10.81363      0.48127         0.334360     -0.039542     -0.354844
      8.74172      6.50576      0.38187        -0.105177     -0.108544     -0.226415
      8.74172      9.54984      0.38187        -0.105177      0.108544     -0.226415
      4.30360      1.56910      0.41612        -0.097370      0.051530      0.018804
      4.30360     14.48650      0.41612        -0.097370     -0.051530      0.018804
      6.16042      2.95167      1.04139         0.038139      0.037578      0.046430
      6.16042     13.10393      1.04139         0.038139     -0.037578      0.046430
      9.54724      5.64509      2.51185        -0.294108     -0.393468      0.221837
      9.54724     10.41051      2.51185        -0.294108      0.393468      0.221837
      4.25317      2.68606      2.59613         0.064872      0.122745     -0.344458
      4.25317     13.36954      2.59613         0.064872     -0.122745     -0.344458
      5.21060      8.02780     10.09174        -0.056729      0.000000     -0.063298
      6.39135      0.00000      8.48047        -0.095976      0.000000      0.352478
      0.49037      0.00000     10.06903        -0.115436      0.000000      0.009011
      0.89067      2.71478      3.47200         0.049042      0.024703     -0.074023
      0.89067     13.34082      3.47200         0.049042     -0.024703     -0.074023
      5.74776     13.42973     10.33633        -0.001494     -0.034406     -0.260765
      5.74776      2.62587     10.33633        -0.001494      0.034406     -0.260765
      0.72071     10.61062     10.17374        -0.007894     -0.013644     -0.091761
      0.72071      5.44498     10.17374        -0.007894      0.013644     -0.091761
      7.56234      2.94895      3.11371         0.088258     -0.021613     -0.037519
      7.56234     13.10665      3.11371         0.088258      0.021613     -0.037519
      5.48072      0.00000      6.21175        -0.214606      0.000000      0.251854
      1.52864      8.02780      7.08967         0.097065      0.000000     -0.095236
      0.74172      8.02780      8.48261        -0.051436      0.000000      0.041803
      6.88860     10.51756      4.35267        -0.026463     -0.010041     -0.007878
      6.88860      5.53804      4.35267        -0.026463      0.010041     -0.007878
      7.94010     10.12103      5.48110         0.087857      0.021663      0.025081
      7.94010      5.93457      5.48110         0.087857     -0.021663      0.025081
      2.41357     13.79034      7.77900        -0.009110     -0.006029     -0.115323
      2.41357      2.26526      7.77900        -0.009110      0.006029     -0.115323
      1.10620     14.15801      8.54592        -0.115100      0.039362     -0.077111
      1.10620      1.89759      8.54592        -0.115100     -0.039362     -0.077111
      7.52810     10.21692      8.11899         0.030245     -0.051910     -0.076292
      7.52810      5.83868      8.11899         0.030245      0.051910     -0.076292
      6.04308      9.92374      8.40783        -0.210044     -0.191229     -0.071799
      6.04308      6.13186      8.40783        -0.210044      0.191229     -0.071799
      0.92272     10.03226      4.97524         0.033922      0.069424      0.023910
      0.92272      6.02334      4.97524         0.033922     -0.069424      0.023910
      1.28710     11.26418      5.86473         0.036530     -0.043528     -0.143574
      1.28710      4.79142      5.86473         0.036530      0.043528     -0.143574
      2.63770      8.02780      3.31096        -0.022257      0.000000     -0.055778
      3.81778      8.02780      2.26644         0.107727      0.000000      0.004684
      5.31479      8.02780     11.06064         0.055806      0.000000     -0.101406
      6.09344      8.02780      9.65485        -0.005824      0.000000      0.130895
      5.91661      0.00000      7.25406        -0.097516      0.000000     -0.077479
      0.63257      0.00000     11.03555         0.006619      0.000000     -0.123692
      5.62248      0.00000      9.08170         0.176280      0.000000     -0.056397
      1.36795      0.00000      9.62382        -0.068401      0.000000      0.247694
      1.60271      2.52842      4.11696         0.052195      0.095693      0.043038
      1.60271     13.52718      4.11696         0.052195     -0.095693      0.043038
      0.82305      1.89716      2.89137        -0.029375     -0.022019     -0.160618
      0.82305     14.15844      2.89137        -0.029375      0.022019     -0.160618
      4.80902     13.54163     10.60733         0.133222      0.118440      0.087813
      4.80902      2.51397     10.60733         0.133222     -0.118440      0.087813
      6.15649     14.34489     10.29156        -0.133454     -0.144034      0.114542
      6.15649      1.71071     10.29156        -0.133454      0.144034      0.114542
      9.36403     10.43009     10.28119         0.010727     -0.141975      0.151385
      9.36403      5.62551     10.28119         0.010727      0.141975      0.151385
      1.19954      9.72415     10.21241        -0.039993     -0.003670      0.147831
      1.19954      6.33145     10.21241        -0.039993      0.003670      0.147831
      7.69245      1.97941      3.14133         0.010871     -0.075975      0.055631
      7.69245     14.07619      3.14133         0.010871      0.075975      0.055631
      7.05344      3.07619      2.20983        -0.090381      0.000358     -0.059982
      7.05344     12.97941      2.20983        -0.090381     -0.000358     -0.059982
      6.00769      0.00000      5.27060         0.247951      0.000000      0.046123
      4.50404      0.00000      6.10288        -0.092967      0.000000      0.184650
 -----------------------------------------------------------------------------------
    total drift:                                0.027197      0.000000      0.017490


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.7592581723 eV

  energy  without entropy=     -661.6735783042  energy(sigma->0) =     -661.71641824
 
 d Force = 0.1213420E+00[ 0.678E-01, 0.175E+00]  d Energy = 0.1216395E+00-0.297E-03
 d Force = 0.2642435E+03[ 0.265E+03, 0.263E+03]  d Ewald  = 0.2642429E+03 0.541E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.121640  1 .order   -0.121342   -0.174928   -0.067756
  (g-gl).g = 0.434E+00      g.g   = 0.515E+00  gl.gl    = 0.498E+00
 g(Force)  = 0.515E+00   g(Stress)= 0.000E+00 ortho     =-0.171E-02
 gamma     =   0.87235
 trial     =   0.34039
 opt step  =   0.55559  (harmonic =   0.55559) maximal distance =0.05721364
 next E    =  -661.780379   (d E  =  -0.14276)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2205571E-01  (-0.2640811E+01)
 number of electron     559.9999930 magnetization 
 augmentation part       34.5423339 magnetization 

  free energy =  -0.652465740055E+03  energy without entropy=  -0.652384113153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5882014E+00  (-0.6134474E+00)
 number of electron     559.9999932 magnetization 
 augmentation part       34.1777825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1119
  0.1119

  free energy =  -0.653053941440E+03  energy without entropy=  -0.653030853256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.5177752E+00  (-0.3882272E+00)
 number of electron     559.9999932 magnetization 
 augmentation part       34.6903621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2941
  0.4992  0.0890

  free energy =  -0.652536166239E+03  energy without entropy=  -0.652472548835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1683640E+00  (-0.2818665E+00)
 number of electron     559.9999922 magnetization 
 augmentation part       34.1853543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3600
  0.9202  0.0799  0.0799

  free energy =  -0.652704530267E+03  energy without entropy=  -0.652664534272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1792029E+00  (-0.1573970E+00)
 number of electron     559.9999930 magnetization 
 augmentation part       34.5012666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4175
  0.9785  0.5357  0.0779  0.0779

  free energy =  -0.652525327396E+03  energy without entropy=  -0.652452768610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3376772E-02  (-0.7333354E-02)
 number of electron     559.9999930 magnetization 
 augmentation part       34.5238270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5418
  1.4024  0.8997  0.2508  0.0780  0.0780

  free energy =  -0.652521950625E+03  energy without entropy=  -0.652434478792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1524370E-02  (-0.2499353E-02)
 number of electron     559.9999930 magnetization 
 augmentation part       34.4989948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  1.9692  0.9519  0.6575  0.0780  0.0780  0.2358

  free energy =  -0.652520426254E+03  energy without entropy=  -0.652435597659E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.2928166E-03  (-0.6244978E-03)
 number of electron     559.9999930 magnetization 
 augmentation part       34.4989948 magnetization 

  free energy =  -0.652520133438E+03  energy without entropy=  -0.652433839285E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3511       2 -39.2738       3 -38.5828       4 -38.5828       5 -39.1469
       6 -37.4625       7 -37.4690       8 -37.4690       9 -42.4202      10 -42.4202
      11 -45.2621      12 -45.2621      13 -45.0789      14 -45.0600      15 -45.3669
      16 -45.3669      17-100.4610      18-100.4610      19-100.4285      20-100.4285
      21 -96.4008      22 -96.4008      23 -96.3460      24 -96.3460      25 -97.7377
      26 -97.8949      27 -97.5237      28 -97.5237      29 -97.1588      30 -95.7804
      31 -96.2063      32 -96.2063      33 -80.2190      34 -80.2190      35 -80.2354
      36 -80.2354      37 -80.1684      38 -80.1684      39 -80.2524      40 -80.2524
      41 -80.2455      42 -80.2455      43 -80.3039      44 -80.3039      45 -79.6565
      46 -79.6565      47 -79.4303      48 -79.4303      49 -80.3236      50 -78.6967
      51 -78.6967      52 -80.5614      53 -80.5614      54 -81.2110      55 -81.2110
      56 -79.1027      57 -79.1027      58 -77.6182      59 -76.2257      60 -76.2257
      61 -76.3409      62 -76.3409      63 -76.2954      64 -76.2954      65 -76.2573
      66 -76.2573      67 -76.1884      68 -76.1884      69 -76.5063      70 -76.5063
      71 -76.4237      72 -76.4237      73 -76.0726      74 -76.0726      75 -81.5898
      76 -79.3774      77 -81.9373      78 -78.4807      79 -78.4807      80 -82.0169
      81 -82.0169      82 -81.8303      83 -81.8303      84 -77.7662      85 -77.7662
      86 -80.0066      87 -42.7277      88 -44.1850      89 -41.3112      90 -41.3112
      91 -42.8009      92 -42.8009      93 -42.8641      94 -42.8641      95 -44.2123
      96 -44.2123      97 -44.5149      98 -44.5149      99 -44.4814     100 -44.4814
     101 -42.4592     102 -42.4592     103 -43.1584     104 -43.1584     105 -41.7460
     106 -41.5241     107 -45.3586     108 -45.0465     109 -41.7535     110 -45.6367
     111 -43.7966     112 -45.4758     113 -42.3436     114 -42.3436     115 -41.3712
     116 -41.3712     117 -45.5719     118 -45.5719     119 -45.0102     120 -45.0102
     121 -45.4602     122 -45.4602     123 -44.6521     124 -44.6521     125 -41.6942
     126 -41.6942     127 -39.9050     128 -39.9050     129 -41.6831     130 -43.3107
 
 
 
 E-fermi :  -2.3230     XC(G=0):  -4.1761     alpha+bet : -3.1975

 Fermi energy:        -2.3229996043

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0073      2.00000
      2     -31.8823      2.00000
      3     -31.3303      2.00000
      4     -31.3303      2.00000
      5     -30.2131      2.00000
      6     -30.2125      2.00000
      7     -30.2062      2.00000
      8     -30.0997      2.00000
      9     -28.8480      2.00000
     10     -28.8414      2.00000
     11     -28.8317      2.00000
     12     -28.8251      2.00000
     13     -26.4912      2.00000
     14     -26.4848      2.00000
     15     -26.4821      2.00000
     16     -26.3147      2.00000
     17     -26.3124      2.00000
     18     -26.1500      2.00000
     19     -25.8750      2.00000
     20     -25.8640      2.00000
     21     -25.1955      2.00000
     22     -25.1938      2.00000
     23     -24.9705      2.00000
     24     -24.9702      2.00000
     25     -24.8874      2.00000
     26     -24.8731      2.00000
     27     -24.8714      2.00000
     28     -24.8261      2.00000
     29     -24.8059      2.00000
     30     -24.8025      2.00000
     31     -24.7866      2.00000
     32     -24.6865      2.00000
     33     -24.6623      2.00000
     34     -24.6546      2.00000
     35     -24.6177      2.00000
     36     -24.6129      2.00000
     37     -24.5652      2.00000
     38     -24.5223      2.00000
     39     -24.4607      2.00000
     40     -24.4506      2.00000
     41     -23.8098      2.00000
     42     -23.8064      2.00000
     43     -23.2975      2.00000
     44     -23.2917      2.00000
     45     -23.2912      2.00000
     46     -23.0985      2.00000
     47     -23.0956      2.00000
     48     -22.4043      2.00000
     49     -22.4011      2.00000
     50     -22.3798      2.00000
     51     -20.9225      2.00000
     52     -20.9070      2.00000
     53     -20.8380      2.00000
     54     -20.8323      2.00000
     55     -20.7909      2.00000
     56     -20.7860      2.00000
     57     -20.6922      2.00000
     58     -20.6856      2.00000
     59     -20.5365      2.00000
     60     -20.5337      2.00000
     61     -20.4493      2.00000
     62     -20.4488      2.00000
     63     -17.4108      2.00000
     64     -17.3262      2.00000
     65     -17.1935      2.00000
     66     -17.0914      2.00000
     67     -16.9659      2.00000
     68     -16.1129      2.00000
     69     -16.0530      2.00000
     70     -15.7661      2.00000
     71     -15.5694      2.00000
     72     -15.4417      2.00000
     73     -15.3820      2.00000
     74     -15.3719      2.00000
     75     -15.3651      2.00000
     76     -15.0642      2.00000
     77     -15.0046      2.00000
     78     -14.9541      2.00000
     79     -14.9465      2.00000
     80     -14.8952      2.00000
     81     -14.8654      2.00000
     82     -14.8566      2.00000
     83     -14.7966      2.00000
     84     -14.7833      2.00000
     85     -14.7112      2.00000
     86     -14.6333      2.00000
     87     -14.4521      2.00000
     88     -14.3484      2.00000
     89     -14.3324      2.00000
     90     -14.2104      2.00000
     91     -14.1762      2.00000
     92     -14.1661      2.00000
     93     -13.7739      2.00000
     94     -13.7692      2.00000
     95     -13.7599      2.00000
     96     -13.7531      2.00000
     97     -13.7450      2.00000
     98     -13.7187      2.00000
     99     -13.7114      2.00000
    100     -13.6983      2.00000
    101     -13.6831      2.00000
    102     -13.6701      2.00000
    103     -13.5973      2.00000
    104     -13.5837      2.00000
    105     -13.5339      2.00000
    106     -13.4919      2.00000
    107     -12.8330      2.00000
    108     -12.7772      2.00000
    109     -12.7288      2.00000
    110     -12.6780      2.00000
    111     -12.6573      2.00000
    112     -12.6119      2.00000
    113     -12.5772      2.00000
    114     -12.5171      2.00000
    115     -12.3536      2.00000
    116     -12.2283      2.00000
    117     -12.2187      2.00000
    118     -12.1944      2.00000
    119     -12.0850      2.00000
    120     -11.8195      2.00000
    121     -11.7514      2.00000
    122     -11.5071      2.00000
    123     -11.4760      2.00000
    124     -11.4234      2.00000
    125     -11.3778      2.00000
    126     -11.3129      2.00000
    127     -11.2839      2.00000
    128     -11.2550      2.00000
    129     -11.2364      2.00000
    130     -11.2149      2.00000
    131     -11.1041      2.00000
    132     -11.0913      2.00000
    133     -10.9941      2.00000
    134     -10.9866      2.00000
    135     -10.9314      2.00000
    136     -10.8624      2.00000
    137     -10.8484      2.00000
    138     -10.6946      2.00000
    139     -10.6784      2.00000
    140     -10.6519      2.00000
    141     -10.4649      2.00000
    142     -10.3500      2.00000
    143     -10.3494      2.00000
    144     -10.2999      2.00000
    145     -10.2657      2.00000
    146     -10.2508      2.00000
    147      -9.6957      2.00000
    148      -9.6742      2.00000
    149      -9.5352      2.00000
    150      -9.5320      2.00000
    151      -9.3288      2.00000
    152      -9.2403      2.00000
    153      -9.2122      2.00000
    154      -9.1332      2.00000
    155      -9.1040      2.00000
    156      -9.0523      2.00000
    157      -9.0070      2.00000
    158      -8.9678      2.00000
    159      -8.9149      2.00000
    160      -8.9108      2.00000
    161      -8.8153      2.00000
    162      -8.7210      2.00000
    163      -8.7082      2.00000
    164      -8.6852      2.00000
    165      -8.6461      2.00000
    166      -8.6232      2.00000
    167      -8.5900      2.00000
    168      -8.4971      2.00000
    169      -8.4850      2.00000
    170      -8.4468      2.00000
    171      -8.4186      2.00000
    172      -8.3924      2.00000
    173      -8.3893      2.00000
    174      -8.3231      2.00000
    175      -8.3009      2.00000
    176      -8.2774      2.00000
    177      -8.2457      2.00000
    178      -8.2094      2.00000
    179      -8.1937      2.00000
    180      -8.1581      2.00000
    181      -8.1492      2.00000
    182      -8.0288      2.00000
    183      -7.9796      2.00000
    184      -7.9098      2.00000
    185      -7.8481      2.00000
    186      -7.7837      2.00000
    187      -7.7607      2.00000
    188      -7.6989      2.00000
    189      -7.6899      2.00000
    190      -7.6521      2.00000
    191      -7.5979      2.00000
    192      -7.5683      2.00000
    193      -7.5262      2.00000
    194      -7.4631      2.00000
    195      -7.4262      2.00000
    196      -7.3772      2.00000
    197      -7.3255      2.00000
    198      -7.2386      2.00000
    199      -7.2086      2.00000
    200      -7.2025      2.00000
    201      -7.0911      2.00000
    202      -7.0388      2.00000
    203      -6.8766      2.00000
    204      -6.7487      2.00000
    205      -6.6616      2.00000
    206      -6.5375      2.00000
    207      -6.5115      2.00000
    208      -6.4964      2.00000
    209      -6.4636      2.00000
    210      -6.4251      2.00000
    211      -6.3984      2.00000
    212      -6.3890      2.00000
    213      -6.3558      2.00000
    214      -6.3023      2.00000
    215      -6.2702      2.00000
    216      -6.2466      2.00000
    217      -6.2141      2.00000
    218      -5.8375      2.00000
    219      -5.7529      2.00000
    220      -5.6402      2.00000
    221      -5.6367      2.00000
    222      -5.6345      2.00000
    223      -5.6160      2.00000
    224      -5.5881      2.00000
    225      -5.5635      2.00000
    226      -5.5344      2.00000
    227      -5.4830      2.00000
    228      -5.4334      2.00000
    229      -5.4146      2.00000
    230      -5.3791      2.00000
    231      -5.3781      2.00000
    232      -5.2457      2.00000
    233      -5.2112      2.00000
    234      -5.1325      2.00000
    235      -5.1007      2.00000
    236      -5.0511      2.00000
    237      -4.9577      2.00000
    238      -4.8917      2.00000
    239      -4.8444      2.00000
    240      -4.8218      2.00000
    241      -4.8205      2.00000
    242      -4.7737      2.00000
    243      -4.7216      2.00000
    244      -4.6048      2.00000
    245      -4.6005      2.00000
    246      -4.5634      2.00000
    247      -4.5428      2.00000
    248      -4.5150      2.00000
    249      -4.4904      2.00000
    250      -4.4568      2.00000
    251      -4.4377      2.00000
    252      -4.3627      2.00000
    253      -4.3027      2.00000
    254      -4.2987      2.00000
    255      -4.2589      2.00000
    256      -4.2353      2.00000
    257      -4.2166      2.00000
    258      -4.2081      2.00000
    259      -4.1335      2.00000
    260      -4.1083      2.00000
    261      -4.0048      2.00000
    262      -4.0017      2.00000
    263      -3.8569      2.00000
    264      -3.8484      2.00000
    265      -3.7585      2.00000
    266      -3.6865      2.00000
    267      -3.4859      2.00000
    268      -3.3874      2.00000
    269      -2.7421      2.00000
    270      -2.6989      2.00000
    271      -2.6424      2.00000
    272      -2.6392      2.00000
    273      -2.5872      2.00000
    274      -2.5718      2.00000
    275      -2.5688      2.00000
    276      -2.4927      2.00000
    277      -2.4643      1.99994
    278      -2.4578      1.99986
    279      -2.3968      1.96312
    280      -2.3191      0.91249
    281      -2.3157      0.83618
    282      -2.2650      0.10079
    283      -1.4018      0.00000
    284      -0.7151      0.00000
    285      -0.6700      0.00000
    286      -0.5924      0.00000
    287      -0.4497      0.00000
    288      -0.3537      0.00000
    289       0.1506      0.00000
    290       0.2109      0.00000
    291       0.2850      0.00000
    292       0.6069      0.00000
    293       0.8571      0.00000
    294       0.9533      0.00000
    295       1.0573      0.00000
    296       1.1361      0.00000
    297       1.2226      0.00000
    298       1.3428      0.00000
    299       1.4293      0.00000
    300       1.5550      0.00000
    301       1.6477      0.00000
    302       1.7149      0.00000
    303       1.8041      0.00000
    304       1.8330      0.00000
    305       1.8607      0.00000
    306       1.9616      0.00000
    307       2.0099      0.00000
    308       2.0653      0.00000
    309       2.1466      0.00000
    310       2.1644      0.00000
    311       2.2457      0.00000
    312       2.2546      0.00000
    313       2.3033      0.00000
    314       2.4443      0.00000
    315       2.4618      0.00000
    316       2.5426      0.00000
    317       2.6164      0.00000
    318       2.6417      0.00000
    319       2.6644      0.00000
    320       2.6954      0.00000
    321       2.7536      0.00000
    322       2.7689      0.00000
    323       2.8352      0.00000
    324       2.8920      0.00000
    325       2.9122      0.00000
    326       2.9510      0.00000
    327       2.9586      0.00000
    328       3.0549      0.00000
    329       3.0557      0.00000
    330       3.0780      0.00000
    331       3.1153      0.00000
    332       3.1471      0.00000
    333       3.1817      0.00000
    334       3.2210      0.00000
    335       3.2858      0.00000
    336       3.3211      0.00000
    337       3.3395      0.00000
    338       3.3669      0.00000
    339       3.3757      0.00000
    340       3.4850      0.00000
    341       3.5091      0.00000
    342       3.5629      0.00000
    343       3.5986      0.00000
    344       3.6207      0.00000
    345       3.6255      0.00000
    346       3.6553      0.00000
    347       3.7049      0.00000
    348       3.8018      0.00000
    349       3.8730      0.00000
    350       3.9124      0.00000
    351       3.9339      0.00000
    352       3.9916      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0073      2.00000
      2     -31.8823      2.00000
      3     -31.3303      2.00000
      4     -31.3303      2.00000
      5     -30.2131      2.00000
      6     -30.2125      2.00000
      7     -30.2062      2.00000
      8     -30.0997      2.00000
      9     -28.8455      2.00000
     10     -28.8390      2.00000
     11     -28.8342      2.00000
     12     -28.8275      2.00000
     13     -26.4912      2.00000
     14     -26.4848      2.00000
     15     -26.4821      2.00000
     16     -26.3148      2.00000
     17     -26.3126      2.00000
     18     -26.1500      2.00000
     19     -25.8749      2.00000
     20     -25.8639      2.00000
     21     -25.1961      2.00000
     22     -25.1945      2.00000
     23     -24.9705      2.00000
     24     -24.9701      2.00000
     25     -24.8864      2.00000
     26     -24.8731      2.00000
     27     -24.8714      2.00000
     28     -24.8237      2.00000
     29     -24.8047      2.00000
     30     -24.8032      2.00000
     31     -24.7875      2.00000
     32     -24.6751      2.00000
     33     -24.6566      2.00000
     34     -24.6464      2.00000
     35     -24.6337      2.00000
     36     -24.6225      2.00000
     37     -24.5664      2.00000
     38     -24.5242      2.00000
     39     -24.4601      2.00000
     40     -24.4499      2.00000
     41     -23.8097      2.00000
     42     -23.8062      2.00000
     43     -23.2975      2.00000
     44     -23.2917      2.00000
     45     -23.2912      2.00000
     46     -23.0987      2.00000
     47     -23.0958      2.00000
     48     -22.4040      2.00000
     49     -22.4007      2.00000
     50     -22.3798      2.00000
     51     -20.9226      2.00000
     52     -20.9070      2.00000
     53     -20.8352      2.00000
     54     -20.8298      2.00000
     55     -20.7940      2.00000
     56     -20.7891      2.00000
     57     -20.6925      2.00000
     58     -20.6857      2.00000
     59     -20.5361      2.00000
     60     -20.5333      2.00000
     61     -20.4491      2.00000
     62     -20.4486      2.00000
     63     -17.4139      2.00000
     64     -17.3229      2.00000
     65     -17.1885      2.00000
     66     -17.0914      2.00000
     67     -16.9724      2.00000
     68     -16.1128      2.00000
     69     -16.0527      2.00000
     70     -15.7652      2.00000
     71     -15.5698      2.00000
     72     -15.4423      2.00000
     73     -15.3812      2.00000
     74     -15.3701      2.00000
     75     -15.3648      2.00000
     76     -15.0613      2.00000
     77     -14.9906      2.00000
     78     -14.9674      2.00000
     79     -14.9460      2.00000
     80     -14.8917      2.00000
     81     -14.8643      2.00000
     82     -14.8536      2.00000
     83     -14.8045      2.00000
     84     -14.7795      2.00000
     85     -14.6907      2.00000
     86     -14.6590      2.00000
     87     -14.4509      2.00000
     88     -14.3495      2.00000
     89     -14.3349      2.00000
     90     -14.2162      2.00000
     91     -14.1786      2.00000
     92     -14.1754      2.00000
     93     -13.7762      2.00000
     94     -13.7680      2.00000
     95     -13.7578      2.00000
     96     -13.7544      2.00000
     97     -13.7468      2.00000
     98     -13.7196      2.00000
     99     -13.7131      2.00000
    100     -13.7009      2.00000
    101     -13.6834      2.00000
    102     -13.6691      2.00000
    103     -13.5941      2.00000
    104     -13.5821      2.00000
    105     -13.5241      2.00000
    106     -13.4878      2.00000
    107     -12.8168      2.00000
    108     -12.7733      2.00000
    109     -12.7206      2.00000
    110     -12.6931      2.00000
    111     -12.6655      2.00000
    112     -12.6212      2.00000
    113     -12.5603      2.00000
    114     -12.4322      2.00000
    115     -12.4124      2.00000
    116     -12.2840      2.00000
    117     -12.2241      2.00000
    118     -12.1703      2.00000
    119     -12.0808      2.00000
    120     -11.8315      2.00000
    121     -11.7643      2.00000
    122     -11.5076      2.00000
    123     -11.4700      2.00000
    124     -11.4127      2.00000
    125     -11.3778      2.00000
    126     -11.3140      2.00000
    127     -11.2892      2.00000
    128     -11.2576      2.00000
    129     -11.2315      2.00000
    130     -11.2101      2.00000
    131     -11.1124      2.00000
    132     -11.0979      2.00000
    133     -10.9869      2.00000
    134     -10.9843      2.00000
    135     -10.9273      2.00000
    136     -10.8479      2.00000
    137     -10.8415      2.00000
    138     -10.6865      2.00000
    139     -10.6768      2.00000
    140     -10.6554      2.00000
    141     -10.4627      2.00000
    142     -10.3625      2.00000
    143     -10.3499      2.00000
    144     -10.3205      2.00000
    145     -10.2685      2.00000
    146     -10.2647      2.00000
    147      -9.6908      2.00000
    148      -9.6717      2.00000
    149      -9.4555      2.00000
    150      -9.4309      2.00000
    151      -9.3594      2.00000
    152      -9.3225      2.00000
    153      -9.2712      2.00000
    154      -9.2167      2.00000
    155      -9.0912      2.00000
    156      -9.0660      2.00000
    157      -9.0167      2.00000
    158      -8.9434      2.00000
    159      -8.8862      2.00000
    160      -8.8162      2.00000
    161      -8.7812      2.00000
    162      -8.7564      2.00000
    163      -8.7095      2.00000
    164      -8.6722      2.00000
    165      -8.6512      2.00000
    166      -8.6446      2.00000
    167      -8.6300      2.00000
    168      -8.5336      2.00000
    169      -8.5010      2.00000
    170      -8.4601      2.00000
    171      -8.4351      2.00000
    172      -8.3690      2.00000
    173      -8.3661      2.00000
    174      -8.3178      2.00000
    175      -8.2968      2.00000
    176      -8.2684      2.00000
    177      -8.2671      2.00000
    178      -8.2098      2.00000
    179      -8.2003      2.00000
    180      -8.1304      2.00000
    181      -8.1259      2.00000
    182      -7.9754      2.00000
    183      -7.9685      2.00000
    184      -7.9059      2.00000
    185      -7.8435      2.00000
    186      -7.8078      2.00000
    187      -7.7763      2.00000
    188      -7.7112      2.00000
    189      -7.6953      2.00000
    190      -7.6132      2.00000
    191      -7.5976      2.00000
    192      -7.5677      2.00000
    193      -7.5102      2.00000
    194      -7.5051      2.00000
    195      -7.4327      2.00000
    196      -7.3872      2.00000
    197      -7.3077      2.00000
    198      -7.2186      2.00000
    199      -7.2156      2.00000
    200      -7.2109      2.00000
    201      -7.1121      2.00000
    202      -6.9883      2.00000
    203      -6.9256      2.00000
    204      -6.7314      2.00000
    205      -6.6859      2.00000
    206      -6.5311      2.00000
    207      -6.5153      2.00000
    208      -6.5057      2.00000
    209      -6.4739      2.00000
    210      -6.4722      2.00000
    211      -6.4372      2.00000
    212      -6.3879      2.00000
    213      -6.3573      2.00000
    214      -6.2989      2.00000
    215      -6.2492      2.00000
    216      -6.1751      2.00000
    217      -6.1470      2.00000
    218      -5.8531      2.00000
    219      -5.7922      2.00000
    220      -5.6570      2.00000
    221      -5.6472      2.00000
    222      -5.6384      2.00000
    223      -5.6114      2.00000
    224      -5.5602      2.00000
    225      -5.5586      2.00000
    226      -5.5314      2.00000
    227      -5.4784      2.00000
    228      -5.4376      2.00000
    229      -5.4063      2.00000
    230      -5.3807      2.00000
    231      -5.3617      2.00000
    232      -5.2748      2.00000
    233      -5.2098      2.00000
    234      -5.1248      2.00000
    235      -5.1080      2.00000
    236      -5.0271      2.00000
    237      -4.9276      2.00000
    238      -4.8553      2.00000
    239      -4.8498      2.00000
    240      -4.8329      2.00000
    241      -4.8180      2.00000
    242      -4.7505      2.00000
    243      -4.7047      2.00000
    244      -4.6318      2.00000
    245      -4.6264      2.00000
    246      -4.5719      2.00000
    247      -4.5588      2.00000
    248      -4.5392      2.00000
    249      -4.5223      2.00000
    250      -4.4644      2.00000
    251      -4.3899      2.00000
    252      -4.3613      2.00000
    253      -4.3155      2.00000
    254      -4.2829      2.00000
    255      -4.2811      2.00000
    256      -4.2686      2.00000
    257      -4.2089      2.00000
    258      -4.1958      2.00000
    259      -4.1766      2.00000
    260      -4.1191      2.00000
    261      -4.0170      2.00000
    262      -3.9982      2.00000
    263      -3.8646      2.00000
    264      -3.8543      2.00000
    265      -3.7541      2.00000
    266      -3.6869      2.00000
    267      -3.4843      2.00000
    268      -3.4054      2.00000
    269      -2.7417      2.00000
    270      -2.6979      2.00000
    271      -2.6456      2.00000
    272      -2.6441      2.00000
    273      -2.5523      2.00000
    274      -2.5513      2.00000
    275      -2.4668      1.99995
    276      -2.4413      1.99918
    277      -2.4281      1.99705
    278      -2.3765      1.86981
    279      -2.3592      1.69360
    280      -2.3306      1.16913
    281      -2.3155      0.83165
    282      -2.3058      0.62726
    283      -1.4872      0.00000
    284      -1.2481      0.00000
    285      -1.0760      0.00000
    286      -0.9905      0.00000
    287       0.2258      0.00000
    288       0.2474      0.00000
    289       0.4671      0.00000
    290       0.4698      0.00000
    291       0.4994      0.00000
    292       0.6079      0.00000
    293       0.6702      0.00000
    294       0.7514      0.00000
    295       1.0308      0.00000
    296       1.1475      0.00000
    297       1.3032      0.00000
    298       1.3132      0.00000
    299       1.4111      0.00000
    300       1.4136      0.00000
    301       1.6179      0.00000
    302       1.6960      0.00000
    303       1.7346      0.00000
    304       1.8531      0.00000
    305       1.9055      0.00000
    306       1.9588      0.00000
    307       2.0171      0.00000
    308       2.0998      0.00000
    309       2.1502      0.00000
    310       2.2657      0.00000
    311       2.2673      0.00000
    312       2.3215      0.00000
    313       2.3702      0.00000
    314       2.3768      0.00000
    315       2.5067      0.00000
    316       2.5081      0.00000
    317       2.5575      0.00000
    318       2.6203      0.00000
    319       2.6406      0.00000
    320       2.6894      0.00000
    321       2.7174      0.00000
    322       2.7434      0.00000
    323       2.7843      0.00000
    324       2.8085      0.00000
    325       2.8423      0.00000
    326       2.8733      0.00000
    327       2.9315      0.00000
    328       3.0321      0.00000
    329       3.0384      0.00000
    330       3.0957      0.00000
    331       3.1897      0.00000
    332       3.2183      0.00000
    333       3.2402      0.00000
    334       3.2501      0.00000
    335       3.2632      0.00000
    336       3.2825      0.00000
    337       3.3283      0.00000
    338       3.3901      0.00000
    339       3.4542      0.00000
    340       3.4668      0.00000
    341       3.5469      0.00000
    342       3.5608      0.00000
    343       3.5762      0.00000
    344       3.5914      0.00000
    345       3.6137      0.00000
    346       3.6776      0.00000
    347       3.6820      0.00000
    348       3.7383      0.00000
    349       3.8172      0.00000
    350       3.9181      0.00000
    351       3.9332      0.00000
    352       3.9594      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.672  -0.284  -0.000  -0.007   0.001  -0.000  -0.007   0.001
 -0.284  -1.872  -0.000  -0.010   0.001  -0.000  -0.010   0.001
 -0.000  -0.000 -17.276   0.000  -0.000 -17.011   0.000  -0.000
 -0.007  -0.010   0.000 -17.287  -0.006   0.000 -17.022  -0.006
  0.001   0.001  -0.000  -0.006 -17.285  -0.000  -0.006 -17.020
 -0.000  -0.000 -17.011   0.000  -0.000 -16.743   0.000  -0.000
 -0.007  -0.010   0.000 -17.022  -0.006   0.000 -16.753  -0.006
  0.001   0.001  -0.000  -0.006 -17.020  -0.000  -0.006 -16.751
 -0.000  -0.000   0.001   0.000  -0.000   0.001   0.000  -0.000
  0.000   0.000  -0.009  -0.000   0.000  -0.008  -0.000   0.000
 -0.003  -0.001   0.000  -0.011  -0.001   0.000  -0.011  -0.001
 -0.005  -0.001   0.000   0.001  -0.009   0.000   0.001  -0.009
 -0.004  -0.001   0.000  -0.000   0.001   0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.153   0.028   0.000   0.156  -0.028   0.000   0.000   0.002   0.004   0.003
 -0.003   0.280   0.000   0.320  -0.025   0.000  -0.232   0.011   0.000   0.000  -0.003  -0.023  -0.013
  0.000   0.000   4.239   0.000   0.000  -2.177   0.000   0.000  -0.029   0.079   0.000   0.000   0.000
 -0.153   0.320   0.000   3.352  -0.790   0.000  -1.425   0.704   0.000   0.000   0.095  -0.051  -0.034
  0.028  -0.025   0.000  -0.790   3.293   0.000   0.704  -1.345   0.000   0.000  -0.027   0.010   0.031
  0.000   0.000  -2.177   0.000   0.000   2.131   0.000   0.000   0.022  -0.057   0.000   0.000   0.000
  0.156  -0.232   0.000  -1.425   0.704   0.000   1.507  -0.622   0.000   0.000  -0.067   0.043   0.030
 -0.028   0.011   0.000   0.704  -1.345   0.000  -0.622   1.406   0.000   0.000   0.025   0.005  -0.030
  0.000   0.000  -0.029   0.000   0.000   0.022   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.079   0.000   0.000  -0.057   0.000   0.000  -0.004   0.014   0.000   0.000   0.000
  0.002  -0.003   0.000   0.095  -0.027   0.000  -0.067   0.025   0.000   0.000   0.006  -0.002  -0.000
  0.004  -0.023   0.000  -0.051   0.010   0.000   0.043   0.005   0.000   0.000  -0.002   0.005  -0.000
  0.003  -0.013   0.000  -0.034   0.031   0.000   0.030  -0.030   0.000   0.000  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193625
  Edisp (eV):   -9.26139

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  107518.25934107068.50253************    -0.00000     0.00000   286.38302
  Hartree116580.70873116469.47813************    -0.00000    -0.00000   251.34423
  E(xc)   -2502.31187 -2504.54307 -2501.59905     0.00000     0.00000     1.05046
  Local  ************************216710.20703     0.00000     0.00000  -524.30549
  n-local  -661.89563  -666.14657  -677.08661     0.00000     0.00000    -5.19681
  augment   148.45128   159.13234   160.32366     0.00000     0.00000    -0.94191
  Kinetic 10135.34083 10289.13107 10265.97872    -0.00000     0.00000   -11.04137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.94506   -10.11033    -7.64879    -0.00000     0.00000    -0.05183
  -------------------------------------------------------------------------------------
  Total       8.93296    12.02211     0.56682     0.00000     0.00000    -2.75969
  in kB       3.88443     5.22773     0.24648     0.00000     0.00000    -1.20003
  external pressure =        3.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+03 -.283E-11 0.702E+03   -.124E+03 -.740E-12 -.706E+03   -.591E+00 0.000E+00 0.379E+01   0.761E-01 0.742E-12 -.217E-01
   -.823E+02 -.269E-11 0.642E+02   0.829E+02 -.179E-11 -.671E+02   -.568E+00 0.000E+00 0.276E+01   -.291E-01 -.167E-11 0.122E+00
   0.656E+02 -.621E+02 0.563E+02   -.660E+02 0.621E+02 -.605E+02   0.176E+00 0.214E+00 0.397E+01   0.943E-03 -.133E+00 0.545E-01
   0.656E+02 0.621E+02 0.563E+02   -.660E+02 -.621E+02 -.605E+02   0.176E+00 -.214E+00 0.397E+01   0.943E-03 0.133E+00 0.545E-01
   -.777E+02 0.161E-11 0.763E+02   0.780E+02 0.221E-12 -.789E+02   -.286E+00 0.000E+00 0.272E+01   0.251E-01 0.181E-11 -.320E-01
   0.841E+02 0.110E-11 0.683E+03   -.837E+02 0.100E-11 -.687E+03   -.169E+00 0.000E+00 0.408E+01   -.128E+00 0.207E-11 0.252E+00
   -.578E+02 -.788E+02 0.708E+03   0.581E+02 0.782E+02 -.712E+03   -.628E-01 0.391E+00 0.395E+01   -.150E+00 0.150E+00 0.129E-01
   -.578E+02 0.788E+02 0.708E+03   0.581E+02 -.782E+02 -.712E+03   -.628E-01 -.391E+00 0.395E+01   -.150E+00 -.150E+00 0.129E-01
   0.156E+01 -.150E+00 0.900E+02   -.135E+01 -.139E+00 -.919E+02   -.486E-01 0.522E-03 0.180E+01   0.117E-01 -.312E-01 -.352E-02
   0.156E+01 0.150E+00 0.900E+02   -.135E+01 0.139E+00 -.919E+02   -.486E-01 -.522E-03 0.180E+01   0.117E-01 0.312E-01 -.352E-02
   0.423E+00 0.660E+01 -.257E+03   -.336E+00 -.607E+01 0.256E+03   -.213E+00 -.341E+00 0.111E+01   0.999E-02 -.839E-01 0.207E-01
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   -.330E+02 0.687E+02 -.155E+03   0.365E+02 -.750E+02 0.155E+03   -.364E+01 0.629E+01 -.371E+00   0.200E-01 -.457E-01 -.388E-02
   -.330E+02 -.687E+02 -.155E+03   0.365E+02 0.750E+02 0.155E+03   -.364E+01 -.629E+01 -.371E+00   0.200E-01 0.457E-01 -.388E-02
   -.195E+02 0.886E+02 0.766E+02   0.206E+02 -.968E+02 -.764E+02   -.115E+01 0.809E+01 -.195E+00   0.125E-01 0.104E-01 0.524E-02
   -.195E+02 -.886E+02 0.766E+02   0.206E+02 0.968E+02 -.764E+02   -.115E+01 -.809E+01 -.195E+00   0.125E-01 -.104E-01 0.524E-02
   0.575E+01 -.846E+00 0.134E+03   -.842E+01 0.164E+01 -.139E+03   0.257E+01 -.840E+00 0.481E+01   0.264E-01 0.187E-01 0.113E-01
   0.575E+01 0.846E+00 0.134E+03   -.842E+01 -.164E+01 -.139E+03   0.257E+01 0.840E+00 0.481E+01   0.264E-01 -.187E-01 0.113E-01
   -.118E+02 -.250E-12 0.344E+02   0.139E+02 0.130E-12 -.378E+02   -.194E+01 0.000E+00 0.347E+01   0.152E-02 0.226E-12 -.499E-02
   0.831E+02 0.556E-12 -.299E+02   -.911E+02 -.886E-12 0.292E+02   0.798E+01 0.000E+00 0.895E+00   -.758E-02 0.182E-12 -.808E-02
 -----------------------------------------------------------------------------------------------
   0.382E+01 0.500E-10 -.256E+03   -.426E-12 -.723E-13 0.104E-11   -.405E+01 0.000E+00 0.253E+03   0.236E+00 0.111E-11 0.285E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.98456      8.02780      2.33082         0.115146      0.000000     -0.174074
      4.89071      8.02780      5.12764        -0.024221      0.000000      0.142608
      5.51007     12.91596      4.74103        -0.121854      0.064499     -0.051578
      5.51007      3.13964      4.74103        -0.121854     -0.064499     -0.051578
      0.25569      0.00000      5.05135        -0.009994      0.000000      0.088256
      3.67469      0.00000      2.47565         0.065373      0.000000     -0.244198
      2.77116      5.15332      2.54983        -0.020150     -0.066148     -0.131113
      2.77116     10.90228      2.54983        -0.020150      0.066148     -0.131113
      9.03342     11.92511      3.70107         0.162169     -0.309825     -0.031822
      9.03342      4.13049      3.70107         0.162169      0.309825     -0.031822
      1.16597     11.77079      8.61841        -0.118698      0.058358     -0.303120
      1.16597      4.28481      8.61841        -0.118698     -0.058358     -0.303120
      8.29708      0.00000      8.90203        -0.203680      0.000000      0.008452
      3.45481      8.02780      8.90059         0.090610      0.000000      0.080588
      6.01634     12.35782      8.63433         0.096557      0.263455     -0.299287
      6.01634      3.69778      8.63433         0.096557     -0.263455     -0.299287
      8.47879     13.40535      7.12751        -0.171347     -0.019451      0.556875
      8.47879      2.65025      7.12751        -0.171347      0.019451      0.556875
      3.72899     10.71691      7.19350         0.348603      0.099042     -0.877491
      3.72899      5.33869      7.19350         0.348603     -0.099042     -0.877491
      9.44670      5.36262      0.96098        -0.317704      0.278871      0.313849
      9.44670     10.69298      0.96098        -0.317704     -0.278871      0.313849
      4.66943      2.81126      1.12192         0.094166     -0.254433      0.389425
      4.66943     13.24434      1.12192         0.094166      0.254433      0.389425
      1.54818      8.02780      5.19683         0.062025      0.000000      0.072290
      7.71614      8.02780      7.23642         0.110307      0.000000      0.179513
      2.78131     14.21381      5.98758         0.017075     -0.051397      0.070311
      2.78131      1.84179      5.98758         0.017075      0.051397      0.070311
      6.87218      0.00000      3.84049        -0.006907      0.000000     -0.019205
      0.63831      0.00000      2.17422        -0.024478      0.000000      0.035855
      5.71685      6.05538      3.06790        -0.136220      0.051862     -0.054454
      5.71685     10.00022      3.06790        -0.136220     -0.051862     -0.054454
      4.27771     11.90074      7.94072         0.052330      0.084138      0.096011
      4.27771      4.15486      7.94072         0.052330     -0.084138      0.096011
      8.99889     12.17674      7.84304         0.080756     -0.053132     -0.013520
      8.99889      3.87886      7.84304         0.080756      0.053132     -0.013520
      6.99360     13.43592      7.35356         0.319041     -0.146792     -0.014014
      6.99360      2.61968      7.35356         0.319041      0.146792     -0.014014
      9.08552     14.58900      7.86848        -0.139342     -0.083575      0.016706
      9.08552      1.46660      7.86848        -0.139342      0.083575      0.016706
      4.33564      9.48952      7.84382        -0.124792     -0.013315     -0.000036
      4.33564      6.56608      7.84382        -0.124792      0.013315     -0.000036
      2.25970     10.69876      7.45871        -0.163374      0.091738      0.139690
      2.25970      5.35684      7.45871        -0.163374     -0.091738      0.139690
      8.82244     13.47991      5.73996         0.048618     -0.090010     -0.230347
      8.82244      2.57569      5.73996         0.048618      0.090010     -0.230347
      4.00814     10.74321      5.76457        -0.069450      0.007508      0.938153
      4.00814      5.31239      5.76457        -0.069450     -0.007508      0.938153
      1.64160      8.02780      8.11025        -0.486096      0.000000      0.079465
      7.56899     10.90109      5.03111         0.256127      0.179416      0.058784
      7.56899      5.15451      5.03111         0.256127     -0.179416      0.058784
      1.91401     13.59711      8.68135         0.116441      0.148909      0.183299
      1.91401      2.45849      8.68135         0.116441     -0.148909      0.183299
      6.77156     10.54055      8.67102        -0.016196      0.058338      0.323512
      6.77156      5.51505      8.67102        -0.016196     -0.058338      0.323512
      0.75907     10.99999      5.08554        -0.030630      0.021509     -0.165559
      0.75907      5.05561      5.08554        -0.030630     -0.021509     -0.165559
      2.84536      8.02780      2.35401         0.186567      0.000000     -0.167928
      4.04833      3.99329      0.51640        -0.107812      0.174262     -0.073477
      4.04833     12.06231      0.51640        -0.107812     -0.174262     -0.073477
      8.73419      4.08424      0.78645        -0.035262      0.027402      0.078933
      8.73419     11.97136      0.78645        -0.035262     -0.027402      0.078933
      1.21549      5.24565      0.47177         0.466276      0.031742     -0.433105
      1.21549     10.80995      0.47177         0.466276     -0.031742     -0.433105
      8.73073      6.50285      0.37322        -0.023456     -0.242860     -0.203986
      8.73073      9.55275      0.37322        -0.023456      0.242860     -0.203986
      4.30428      1.57386      0.40900        -0.091529      0.017398     -0.027684
      4.30428     14.48174      0.40900        -0.091529     -0.017398     -0.027684
      6.16036      2.95337      1.04399         0.095322      0.037913      0.019290
      6.16036     13.10223      1.04399         0.095322     -0.037913      0.019290
      9.54615      5.64964      2.50102        -0.275995     -0.404195      0.265868
      9.54615     10.40596      2.50102        -0.275995      0.404195      0.265868
      4.24818      2.68833      2.58635         0.055920      0.119310     -0.322614
      4.24818     13.36727      2.58635         0.055920     -0.119310     -0.322614
      5.20486      8.02780     10.09315        -0.002079      0.000000     -0.226295
      6.39040      0.00000      8.48899        -0.414540      0.000000      0.584974
      0.48285      0.00000     10.07794        -0.059653      0.000000     -0.258303
      0.89489      2.71430      3.46713        -0.033203      0.123795     -0.083660
      0.89489     13.34130      3.46713        -0.033203     -0.123795     -0.083660
      5.75474     13.42356     10.33909        -0.014805     -0.081177     -0.267799
      5.75474      2.63204     10.33909        -0.014805      0.081177     -0.267799
      0.72443     10.61214     10.17578         0.002207      0.148403     -0.118872
      0.72443      5.44346     10.17578         0.002207     -0.148403     -0.118872
      7.56204      2.94499      3.11945         0.068257      0.041364     -0.114699
      7.56204     13.11061      3.11945         0.068257     -0.041364     -0.114699
      5.47918      0.00000      6.21813        -0.384670      0.000000      0.197792
      1.52490      8.02780      7.08836         0.111533      0.000000     -0.130362
      0.73555      8.02780      8.48114         0.123957      0.000000     -0.047819
      6.89266     10.51846      4.35689        -0.088657     -0.070952     -0.065963
      6.89266      5.53714      4.35689        -0.088657      0.070952     -0.065963
      7.94909     10.12747      5.48450         0.087706     -0.025225      0.028196
      7.94909      5.92813      5.48450         0.087706      0.025225      0.028196
      2.41043     13.78405      7.78402        -0.019996      0.008390     -0.084677
      2.41043      2.27155      7.78402        -0.019996     -0.008390     -0.084677
      1.10431     14.15291      8.55503        -0.101123      0.044855     -0.074170
      1.10431      1.90269      8.55503        -0.101123     -0.044855     -0.074170
      7.52342     10.22207      8.12424         0.058972     -0.101196     -0.116938
      7.52342      5.83353      8.12424         0.058972      0.101196     -0.116938
      6.03475      9.93178      8.41755        -0.185999     -0.218857     -0.091962
      6.03475      6.12382      8.41755        -0.185999      0.218857     -0.091962
      0.92462     10.03017      4.96920         0.045587      0.038041      0.027182
      0.92462      6.02543      4.96920         0.045587     -0.038041      0.027182
      1.29274     11.26581      5.85318         0.052002     -0.044920     -0.134529
      1.29274      4.78979      5.85318         0.052002      0.044920     -0.134529
      2.64198      8.02780      3.30824        -0.068424      0.000000      0.103784
      3.81944      8.02780      2.26585         0.015350      0.000000      0.002791
      5.30605      8.02780     11.05996         0.086634      0.000000      0.009965
      6.08962      8.02780      9.65459        -0.093347      0.000000      0.180827
      5.90877      0.00000      7.25354        -0.072230      0.000000     -0.078596
      0.61810      0.00000     11.04133         0.052363      0.000000      0.063376
      5.61651      0.00000      9.09650         0.464937      0.000000     -0.266349
      1.36363      0.00000      9.63281        -0.175595      0.000000      0.318895
      1.60335      2.53331      4.11400         0.128465      0.069236      0.099322
      1.60335     13.52229      4.11400         0.128465     -0.069236      0.099322
      0.82895      1.89617      2.89019        -0.036859     -0.070374     -0.195707
      0.82895     14.15943      2.89019        -0.036859      0.070374     -0.195707
      4.81361     13.52961     10.60566         0.151174      0.143486      0.093184
      4.81361      2.52599     10.60566         0.151174     -0.143486      0.093184
      6.16389     14.33833     10.29841        -0.142057     -0.104538      0.120912
      6.16389      1.71727     10.29841        -0.142057      0.104538      0.120912
      9.36815     10.43668     10.28491        -0.019019     -0.186472      0.163595
      9.36815      5.61892     10.28491        -0.019019      0.186472      0.163595
      1.20750      9.73350     10.21789        -0.031403     -0.111425      0.158008
      1.20750      6.32210     10.21789        -0.031403      0.111425      0.158008
      7.70169      1.97763      3.14360         0.010233     -0.106772      0.052125
      7.70169     14.07797      3.14360         0.010233      0.106772      0.052125
      7.04933      3.07137      2.21308        -0.059297     -0.008786     -0.000845
      7.04933     12.98423      2.21308        -0.059297      0.008786     -0.000845
      6.00710      0.00000      5.27378         0.259885      0.000000      0.049747
      4.49891      0.00000      6.11165         0.045678      0.000000      0.193541
 -----------------------------------------------------------------------------------
    total drift:                                0.000735      0.000000      0.047064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.7815277540 eV

  energy  without entropy=     -661.6952336012  energy(sigma->0) =     -661.73838068
 
 d Force = 0.2192309E-01[ 0.101E-02, 0.428E-01]  d Energy = 0.2226958E-01-0.346E-03
 d Force = 0.1680186E+03[ 0.168E+03, 0.168E+03]  d Ewald  = 0.1680185E+03 0.116E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2593155E-01  (-0.5609333E+01)
 number of electron     559.9999887 magnetization 
 augmentation part       34.5105597 magnetization 

  free energy =  -0.652546357801E+03  energy without entropy=  -0.652464188782E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.7085861E+00  (-0.8542900E+00)
 number of electron     559.9999892 magnetization 
 augmentation part       34.2745681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1645
  0.1645

  free energy =  -0.653254943935E+03  energy without entropy=  -0.653204905375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2671909E+00  (-0.8438867E+00)
 number of electron     559.9999891 magnetization 
 augmentation part       34.8635179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2106
  0.2934  0.1277

  free energy =  -0.652987752991E+03  energy without entropy=  -0.652948182638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3042668E+00  (-0.1593215E+00)
 number of electron     559.9999885 magnetization 
 augmentation part       34.4413904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3863
  0.8881  0.1354  0.1354

  free energy =  -0.652683486191E+03  energy without entropy=  -0.652609187774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4248894E-01  (-0.1482000E+00)
 number of electron     559.9999891 magnetization 
 augmentation part       34.7480079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5635
  1.1431  0.8589  0.1260  0.1260

  free energy =  -0.652725975134E+03  energy without entropy=  -0.652675113915E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2394999E-01  (-0.1311975E+00)
 number of electron     559.9999887 magnetization 
 augmentation part       34.2926188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5748
  1.2488  0.9650  0.4066  0.1269  0.1269

  free energy =  -0.652702025146E+03  energy without entropy=  -0.652623899988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2510258E-01  (-0.2727118E-01)
 number of electron     559.9999886 magnetization 
 augmentation part       34.3998267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6115
  1.6717  0.9813  0.4644  0.1274  0.1274  0.2968

  free energy =  -0.652676922570E+03  energy without entropy=  -0.652600064345E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1546786E-01  (-0.1147884E-01)
 number of electron     559.9999887 magnetization 
 augmentation part       34.5335891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7114
  2.1482  0.9913  0.6382  0.6382  0.1273  0.1273  0.3091

  free energy =  -0.652661454710E+03  energy without entropy=  -0.652581910285E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2600242E-02  (-0.4175931E-02)
 number of electron     559.9999887 magnetization 
 augmentation part       34.4806603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.4658  1.0560  1.0560  0.6138  0.1273  0.1273  0.4006  0.3767

  free energy =  -0.652658854468E+03  energy without entropy=  -0.652571201402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1162273E-02  (-0.1593490E-02)
 number of electron     559.9999888 magnetization 
 augmentation part       34.4923063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.5740  1.2033  1.2033  0.5574  0.5574  0.1273  0.1273  0.3772  0.3398

  free energy =  -0.652660016742E+03  energy without entropy=  -0.652573532308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.2044184E-02  (-0.1748313E-02)
 number of electron     559.9999888 magnetization 
 augmentation part       34.5275420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.6162  1.2664  1.2664  0.6185  0.5343  0.5343  0.1273  0.1273  0.3063  0.3063

  free energy =  -0.652657972558E+03  energy without entropy=  -0.652572263383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4373690E-03  (-0.3242315E-03)
 number of electron     559.9999888 magnetization 
 augmentation part       34.5275420 magnetization 

  free energy =  -0.652658409927E+03  energy without entropy=  -0.652572266369E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3646       2 -39.2950       3 -38.5986       4 -38.5986       5 -39.1482
       6 -37.4856       7 -37.4817       8 -37.4817       9 -42.4286      10 -42.4286
      11 -45.2464      12 -45.2464      13 -45.0744      14 -45.0435      15 -45.3590
      16 -45.3590      17-100.4644      18-100.4644      19-100.4214      20-100.4214
      21 -96.4091      22 -96.4091      23 -96.3292      24 -96.3292      25 -97.7529
      26 -97.8986      27 -97.5516      28 -97.5516      29 -97.1958      30 -95.8052
      31 -96.2226      32 -96.2226      33 -80.2104      34 -80.2104      35 -80.2683
      36 -80.2683      37 -80.2016      38 -80.2016      39 -80.2716      40 -80.2716
      41 -80.2205      42 -80.2205      43 -80.2887      44 -80.2887      45 -79.6042
      46 -79.6042      47 -79.4742      48 -79.4742      49 -80.3021      50 -78.7190
      51 -78.7190      52 -80.5524      53 -80.5524      54 -81.1851      55 -81.1851
      56 -79.1349      57 -79.1349      58 -77.6412      59 -76.2036      60 -76.2036
      61 -76.3171      62 -76.3171      63 -76.2935      64 -76.2935      65 -76.2523
      66 -76.2523      67 -76.1503      68 -76.1503      69 -76.4942      70 -76.4942
      71 -76.4525      72 -76.4525      73 -76.0819      74 -76.0819      75 -81.5751
      76 -79.3587      77 -81.9324      78 -78.4852      79 -78.4852      80 -82.0256
      81 -82.0256      82 -81.8356      83 -81.8356      84 -77.7380      85 -77.7380
      86 -80.0726      87 -42.7030      88 -44.1691      89 -41.3465      90 -41.3465
      91 -42.8306      92 -42.8306      93 -42.8266      94 -42.8266      95 -44.1908
      96 -44.1908      97 -44.4743      98 -44.4743      99 -44.4155     100 -44.4155
     101 -42.5017     102 -42.5017     103 -43.1783     104 -43.1783     105 -41.7792
     106 -41.5348     107 -45.3461     108 -45.0183     109 -41.8577     110 -45.6504
     111 -43.8270     112 -45.4702     113 -42.3626     114 -42.3626     115 -41.3771
     116 -41.3771     117 -45.5769     118 -45.5769     119 -45.0387     120 -45.0387
     121 -45.4662     122 -45.4662     123 -44.7032     124 -44.7032     125 -41.6745
     126 -41.6745     127 -39.8449     128 -39.8449     129 -41.6504     130 -43.3665
 
 
 
 E-fermi :  -2.3121     XC(G=0):  -4.1843     alpha+bet : -3.1975

 Fermi energy:        -2.3121249851

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0276      2.00000
      2     -31.8839      2.00000
      3     -31.3454      2.00000
      4     -31.3454      2.00000
      5     -30.2287      2.00000
      6     -30.2255      2.00000
      7     -30.2252      2.00000
      8     -30.1127      2.00000
      9     -28.8781      2.00000
     10     -28.8716      2.00000
     11     -28.8603      2.00000
     12     -28.8540      2.00000
     13     -26.4993      2.00000
     14     -26.4966      2.00000
     15     -26.4927      2.00000
     16     -26.3296      2.00000
     17     -26.3275      2.00000
     18     -26.1335      2.00000
     19     -25.8228      2.00000
     20     -25.8135      2.00000
     21     -25.1698      2.00000
     22     -25.1690      2.00000
     23     -24.9302      2.00000
     24     -24.9298      2.00000
     25     -24.8863      2.00000
     26     -24.8845      2.00000
     27     -24.8705      2.00000
     28     -24.8146      2.00000
     29     -24.7955      2.00000
     30     -24.7866      2.00000
     31     -24.7665      2.00000
     32     -24.7230      2.00000
     33     -24.6948      2.00000
     34     -24.6808      2.00000
     35     -24.6482      2.00000
     36     -24.6444      2.00000
     37     -24.5989      2.00000
     38     -24.5495      2.00000
     39     -24.5328      2.00000
     40     -24.5132      2.00000
     41     -23.8460      2.00000
     42     -23.8425      2.00000
     43     -23.3157      2.00000
     44     -23.3150      2.00000
     45     -23.2919      2.00000
     46     -23.1018      2.00000
     47     -23.0988      2.00000
     48     -22.4066      2.00000
     49     -22.3603      2.00000
     50     -22.3570      2.00000
     51     -20.8970      2.00000
     52     -20.8795      2.00000
     53     -20.7954      2.00000
     54     -20.7913      2.00000
     55     -20.7693      2.00000
     56     -20.7650      2.00000
     57     -20.6856      2.00000
     58     -20.6800      2.00000
     59     -20.5536      2.00000
     60     -20.5519      2.00000
     61     -20.4844      2.00000
     62     -20.4825      2.00000
     63     -17.4266      2.00000
     64     -17.3285      2.00000
     65     -17.2207      2.00000
     66     -17.1200      2.00000
     67     -17.0039      2.00000
     68     -16.1289      2.00000
     69     -16.0701      2.00000
     70     -15.7847      2.00000
     71     -15.5901      2.00000
     72     -15.4415      2.00000
     73     -15.3983      2.00000
     74     -15.3835      2.00000
     75     -15.3774      2.00000
     76     -15.0729      2.00000
     77     -15.0051      2.00000
     78     -14.9603      2.00000
     79     -14.9556      2.00000
     80     -14.9093      2.00000
     81     -14.8784      2.00000
     82     -14.8695      2.00000
     83     -14.8064      2.00000
     84     -14.7820      2.00000
     85     -14.7078      2.00000
     86     -14.6303      2.00000
     87     -14.4567      2.00000
     88     -14.3677      2.00000
     89     -14.3531      2.00000
     90     -14.2387      2.00000
     91     -14.2112      2.00000
     92     -14.1765      2.00000
     93     -13.7870      2.00000
     94     -13.7850      2.00000
     95     -13.7721      2.00000
     96     -13.7689      2.00000
     97     -13.7594      2.00000
     98     -13.7408      2.00000
     99     -13.7254      2.00000
    100     -13.7111      2.00000
    101     -13.7026      2.00000
    102     -13.6828      2.00000
    103     -13.6097      2.00000
    104     -13.5958      2.00000
    105     -13.5056      2.00000
    106     -13.4632      2.00000
    107     -12.8557      2.00000
    108     -12.7623      2.00000
    109     -12.7410      2.00000
    110     -12.6898      2.00000
    111     -12.6518      2.00000
    112     -12.6065      2.00000
    113     -12.5766      2.00000
    114     -12.5130      2.00000
    115     -12.3570      2.00000
    116     -12.2407      2.00000
    117     -12.2260      2.00000
    118     -12.1967      2.00000
    119     -12.1035      2.00000
    120     -11.8472      2.00000
    121     -11.7755      2.00000
    122     -11.5092      2.00000
    123     -11.4758      2.00000
    124     -11.4185      2.00000
    125     -11.3749      2.00000
    126     -11.3035      2.00000
    127     -11.2717      2.00000
    128     -11.2496      2.00000
    129     -11.2288      2.00000
    130     -11.2079      2.00000
    131     -11.1436      2.00000
    132     -11.1354      2.00000
    133     -11.0068      2.00000
    134     -10.9635      2.00000
    135     -10.8930      2.00000
    136     -10.8676      2.00000
    137     -10.8220      2.00000
    138     -10.7059      2.00000
    139     -10.6697      2.00000
    140     -10.6511      2.00000
    141     -10.4470      2.00000
    142     -10.3314      2.00000
    143     -10.3277      2.00000
    144     -10.3168      2.00000
    145     -10.2751      2.00000
    146     -10.2649      2.00000
    147      -9.6634      2.00000
    148      -9.6419      2.00000
    149      -9.5475      2.00000
    150      -9.5462      2.00000
    151      -9.3496      2.00000
    152      -9.2590      2.00000
    153      -9.1962      2.00000
    154      -9.1446      2.00000
    155      -9.1031      2.00000
    156      -9.0516      2.00000
    157      -9.0195      2.00000
    158      -8.9886      2.00000
    159      -8.9223      2.00000
    160      -8.9142      2.00000
    161      -8.8180      2.00000
    162      -8.7285      2.00000
    163      -8.7135      2.00000
    164      -8.6912      2.00000
    165      -8.6438      2.00000
    166      -8.6238      2.00000
    167      -8.5900      2.00000
    168      -8.5061      2.00000
    169      -8.4804      2.00000
    170      -8.4543      2.00000
    171      -8.4331      2.00000
    172      -8.3906      2.00000
    173      -8.3887      2.00000
    174      -8.3381      2.00000
    175      -8.2967      2.00000
    176      -8.2788      2.00000
    177      -8.2448      2.00000
    178      -8.2051      2.00000
    179      -8.2023      2.00000
    180      -8.1685      2.00000
    181      -8.1511      2.00000
    182      -8.0261      2.00000
    183      -7.9854      2.00000
    184      -7.9126      2.00000
    185      -7.8595      2.00000
    186      -7.7936      2.00000
    187      -7.7703      2.00000
    188      -7.7056      2.00000
    189      -7.6836      2.00000
    190      -7.6477      2.00000
    191      -7.5774      2.00000
    192      -7.5611      2.00000
    193      -7.5174      2.00000
    194      -7.4528      2.00000
    195      -7.4265      2.00000
    196      -7.3749      2.00000
    197      -7.3206      2.00000
    198      -7.2273      2.00000
    199      -7.1870      2.00000
    200      -7.1765      2.00000
    201      -7.1120      2.00000
    202      -7.0377      2.00000
    203      -6.8889      2.00000
    204      -6.7772      2.00000
    205      -6.6608      2.00000
    206      -6.5605      2.00000
    207      -6.5050      2.00000
    208      -6.4875      2.00000
    209      -6.4472      2.00000
    210      -6.4455      2.00000
    211      -6.4216      2.00000
    212      -6.3986      2.00000
    213      -6.3760      2.00000
    214      -6.3093      2.00000
    215      -6.2851      2.00000
    216      -6.2704      2.00000
    217      -6.2318      2.00000
    218      -5.8505      2.00000
    219      -5.7778      2.00000
    220      -5.6533      2.00000
    221      -5.6525      2.00000
    222      -5.6436      2.00000
    223      -5.6241      2.00000
    224      -5.6066      2.00000
    225      -5.5681      2.00000
    226      -5.5431      2.00000
    227      -5.5030      2.00000
    228      -5.4473      2.00000
    229      -5.4357      2.00000
    230      -5.3808      2.00000
    231      -5.3790      2.00000
    232      -5.2743      2.00000
    233      -5.2296      2.00000
    234      -5.1696      2.00000
    235      -5.1229      2.00000
    236      -5.0634      2.00000
    237      -4.9570      2.00000
    238      -4.9071      2.00000
    239      -4.8533      2.00000
    240      -4.8407      2.00000
    241      -4.8259      2.00000
    242      -4.7730      2.00000
    243      -4.7206      2.00000
    244      -4.6171      2.00000
    245      -4.5987      2.00000
    246      -4.5717      2.00000
    247      -4.5416      2.00000
    248      -4.5097      2.00000
    249      -4.4730      2.00000
    250      -4.4451      2.00000
    251      -4.4376      2.00000
    252      -4.3587      2.00000
    253      -4.2921      2.00000
    254      -4.2889      2.00000
    255      -4.2562      2.00000
    256      -4.2302      2.00000
    257      -4.2284      2.00000
    258      -4.2029      2.00000
    259      -4.1234      2.00000
    260      -4.0984      2.00000
    261      -4.0166      2.00000
    262      -4.0147      2.00000
    263      -3.8714      2.00000
    264      -3.8646      2.00000
    265      -3.7810      2.00000
    266      -3.7022      2.00000
    267      -3.5098      2.00000
    268      -3.4134      2.00000
    269      -2.7323      2.00000
    270      -2.6954      2.00000
    271      -2.6425      2.00000
    272      -2.6400      2.00000
    273      -2.5760      2.00000
    274      -2.5634      2.00000
    275      -2.5605      2.00000
    276      -2.4796      2.00000
    277      -2.4446      1.99982
    278      -2.4440      1.99981
    279      -2.3821      1.95225
    280      -2.3076      0.89829
    281      -2.3055      0.85219
    282      -2.2534      0.09665
    283      -1.3906      0.00000
    284      -0.6980      0.00000
    285      -0.6525      0.00000
    286      -0.5750      0.00000
    287      -0.4499      0.00000
    288      -0.3303      0.00000
    289       0.1520      0.00000
    290       0.2387      0.00000
    291       0.2936      0.00000
    292       0.6128      0.00000
    293       0.8870      0.00000
    294       0.9586      0.00000
    295       1.0578      0.00000
    296       1.1558      0.00000
    297       1.2279      0.00000
    298       1.3552      0.00000
    299       1.4478      0.00000
    300       1.5646      0.00000
    301       1.6591      0.00000
    302       1.7284      0.00000
    303       1.8139      0.00000
    304       1.8336      0.00000
    305       1.8618      0.00000
    306       1.9676      0.00000
    307       2.0197      0.00000
    308       2.0721      0.00000
    309       2.1625      0.00000
    310       2.1810      0.00000
    311       2.2475      0.00000
    312       2.2758      0.00000
    313       2.3149      0.00000
    314       2.4615      0.00000
    315       2.4739      0.00000
    316       2.5473      0.00000
    317       2.6197      0.00000
    318       2.6397      0.00000
    319       2.6704      0.00000
    320       2.7233      0.00000
    321       2.7632      0.00000
    322       2.7960      0.00000
    323       2.8413      0.00000
    324       2.9008      0.00000
    325       2.9118      0.00000
    326       2.9507      0.00000
    327       2.9577      0.00000
    328       3.0569      0.00000
    329       3.0667      0.00000
    330       3.0688      0.00000
    331       3.1300      0.00000
    332       3.1411      0.00000
    333       3.2002      0.00000
    334       3.2265      0.00000
    335       3.2850      0.00000
    336       3.3284      0.00000
    337       3.3361      0.00000
    338       3.3653      0.00000
    339       3.3706      0.00000
    340       3.4881      0.00000
    341       3.4935      0.00000
    342       3.5670      0.00000
    343       3.5811      0.00000
    344       3.6076      0.00000
    345       3.6309      0.00000
    346       3.6478      0.00000
    347       3.6940      0.00000
    348       3.7917      0.00000
    349       3.8458      0.00000
    350       3.9040      0.00000
    351       3.9212      0.00000
    352       3.9884      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0276      2.00000
      2     -31.8839      2.00000
      3     -31.3454      2.00000
      4     -31.3454      2.00000
      5     -30.2287      2.00000
      6     -30.2255      2.00000
      7     -30.2252      2.00000
      8     -30.1127      2.00000
      9     -28.8760      2.00000
     10     -28.8695      2.00000
     11     -28.8624      2.00000
     12     -28.8561      2.00000
     13     -26.4993      2.00000
     14     -26.4966      2.00000
     15     -26.4927      2.00000
     16     -26.3297      2.00000
     17     -26.3276      2.00000
     18     -26.1335      2.00000
     19     -25.8228      2.00000
     20     -25.8135      2.00000
     21     -25.1705      2.00000
     22     -25.1699      2.00000
     23     -24.9302      2.00000
     24     -24.9298      2.00000
     25     -24.8864      2.00000
     26     -24.8845      2.00000
     27     -24.8691      2.00000
     28     -24.8115      2.00000
     29     -24.7918      2.00000
     30     -24.7858      2.00000
     31     -24.7674      2.00000
     32     -24.7209      2.00000
     33     -24.6874      2.00000
     34     -24.6658      2.00000
     35     -24.6653      2.00000
     36     -24.6582      2.00000
     37     -24.5989      2.00000
     38     -24.5503      2.00000
     39     -24.5321      2.00000
     40     -24.5130      2.00000
     41     -23.8458      2.00000
     42     -23.8423      2.00000
     43     -23.3157      2.00000
     44     -23.3151      2.00000
     45     -23.2919      2.00000
     46     -23.1020      2.00000
     47     -23.0990      2.00000
     48     -22.4066      2.00000
     49     -22.3600      2.00000
     50     -22.3567      2.00000
     51     -20.8972      2.00000
     52     -20.8797      2.00000
     53     -20.7860      2.00000
     54     -20.7818      2.00000
     55     -20.7791      2.00000
     56     -20.7751      2.00000
     57     -20.6858      2.00000
     58     -20.6799      2.00000
     59     -20.5532      2.00000
     60     -20.5515      2.00000
     61     -20.4841      2.00000
     62     -20.4823      2.00000
     63     -17.4290      2.00000
     64     -17.3258      2.00000
     65     -17.2157      2.00000
     66     -17.1200      2.00000
     67     -17.0103      2.00000
     68     -16.1288      2.00000
     69     -16.0699      2.00000
     70     -15.7838      2.00000
     71     -15.5905      2.00000
     72     -15.4421      2.00000
     73     -15.3978      2.00000
     74     -15.3833      2.00000
     75     -15.3755      2.00000
     76     -15.0706      2.00000
     77     -14.9884      2.00000
     78     -14.9753      2.00000
     79     -14.9552      2.00000
     80     -14.9062      2.00000
     81     -14.8772      2.00000
     82     -14.8669      2.00000
     83     -14.8122      2.00000
     84     -14.7806      2.00000
     85     -14.6835      2.00000
     86     -14.6582      2.00000
     87     -14.4554      2.00000
     88     -14.3690      2.00000
     89     -14.3556      2.00000
     90     -14.2436      2.00000
     91     -14.2208      2.00000
     92     -14.1795      2.00000
     93     -13.7894      2.00000
     94     -13.7841      2.00000
     95     -13.7698      2.00000
     96     -13.7683      2.00000
     97     -13.7629      2.00000
     98     -13.7416      2.00000
     99     -13.7268      2.00000
    100     -13.7136      2.00000
    101     -13.7031      2.00000
    102     -13.6820      2.00000
    103     -13.6063      2.00000
    104     -13.5943      2.00000
    105     -13.4961      2.00000
    106     -13.4590      2.00000
    107     -12.8391      2.00000
    108     -12.7536      2.00000
    109     -12.7501      2.00000
    110     -12.6820      2.00000
    111     -12.6650      2.00000
    112     -12.6155      2.00000
    113     -12.5619      2.00000
    114     -12.4333      2.00000
    115     -12.4164      2.00000
    116     -12.2896      2.00000
    117     -12.2379      2.00000
    118     -12.1715      2.00000
    119     -12.0992      2.00000
    120     -11.8587      2.00000
    121     -11.7879      2.00000
    122     -11.5095      2.00000
    123     -11.4707      2.00000
    124     -11.4082      2.00000
    125     -11.3742      2.00000
    126     -11.3041      2.00000
    127     -11.2776      2.00000
    128     -11.2530      2.00000
    129     -11.2210      2.00000
    130     -11.1991      2.00000
    131     -11.1551      2.00000
    132     -11.1445      2.00000
    133     -10.9972      2.00000
    134     -10.9647      2.00000
    135     -10.8906      2.00000
    136     -10.8504      2.00000
    137     -10.8200      2.00000
    138     -10.6945      2.00000
    139     -10.6656      2.00000
    140     -10.6557      2.00000
    141     -10.4447      2.00000
    142     -10.3456      2.00000
    143     -10.3358      2.00000
    144     -10.3283      2.00000
    145     -10.2935      2.00000
    146     -10.2630      2.00000
    147      -9.6600      2.00000
    148      -9.6412      2.00000
    149      -9.4729      2.00000
    150      -9.4459      2.00000
    151      -9.3628      2.00000
    152      -9.3248      2.00000
    153      -9.2788      2.00000
    154      -9.2297      2.00000
    155      -9.0994      2.00000
    156      -9.0709      2.00000
    157      -9.0310      2.00000
    158      -8.9416      2.00000
    159      -8.8919      2.00000
    160      -8.8292      2.00000
    161      -8.7851      2.00000
    162      -8.7570      2.00000
    163      -8.7149      2.00000
    164      -8.6813      2.00000
    165      -8.6470      2.00000
    166      -8.6454      2.00000
    167      -8.6315      2.00000
    168      -8.5426      2.00000
    169      -8.5008      2.00000
    170      -8.4725      2.00000
    171      -8.4374      2.00000
    172      -8.3632      2.00000
    173      -8.3631      2.00000
    174      -8.3158      2.00000
    175      -8.3119      2.00000
    176      -8.2805      2.00000
    177      -8.2707      2.00000
    178      -8.2070      2.00000
    179      -8.2015      2.00000
    180      -8.1507      2.00000
    181      -8.1136      2.00000
    182      -7.9826      2.00000
    183      -7.9645      2.00000
    184      -7.9105      2.00000
    185      -7.8589      2.00000
    186      -7.8184      2.00000
    187      -7.7860      2.00000
    188      -7.7192      2.00000
    189      -7.6847      2.00000
    190      -7.6064      2.00000
    191      -7.5765      2.00000
    192      -7.5611      2.00000
    193      -7.5027      2.00000
    194      -7.5009      2.00000
    195      -7.4261      2.00000
    196      -7.3839      2.00000
    197      -7.3042      2.00000
    198      -7.2009      2.00000
    199      -7.1949      2.00000
    200      -7.1857      2.00000
    201      -7.1395      2.00000
    202      -6.9765      2.00000
    203      -6.9489      2.00000
    204      -6.7656      2.00000
    205      -6.6778      2.00000
    206      -6.5543      2.00000
    207      -6.5125      2.00000
    208      -6.4970      2.00000
    209      -6.4948      2.00000
    210      -6.4643      2.00000
    211      -6.4522      2.00000
    212      -6.3911      2.00000
    213      -6.3759      2.00000
    214      -6.3061      2.00000
    215      -6.2615      2.00000
    216      -6.2023      2.00000
    217      -6.1721      2.00000
    218      -5.8674      2.00000
    219      -5.8142      2.00000
    220      -5.6718      2.00000
    221      -5.6631      2.00000
    222      -5.6468      2.00000
    223      -5.6212      2.00000
    224      -5.5753      2.00000
    225      -5.5638      2.00000
    226      -5.5396      2.00000
    227      -5.4942      2.00000
    228      -5.4501      2.00000
    229      -5.4228      2.00000
    230      -5.3861      2.00000
    231      -5.3692      2.00000
    232      -5.2974      2.00000
    233      -5.2279      2.00000
    234      -5.1640      2.00000
    235      -5.1308      2.00000
    236      -5.0386      2.00000
    237      -4.9275      2.00000
    238      -4.8776      2.00000
    239      -4.8558      2.00000
    240      -4.8411      2.00000
    241      -4.8297      2.00000
    242      -4.7490      2.00000
    243      -4.7060      2.00000
    244      -4.6404      2.00000
    245      -4.6341      2.00000
    246      -4.5703      2.00000
    247      -4.5699      2.00000
    248      -4.5357      2.00000
    249      -4.4985      2.00000
    250      -4.4619      2.00000
    251      -4.3813      2.00000
    252      -4.3503      2.00000
    253      -4.3110      2.00000
    254      -4.2824      2.00000
    255      -4.2745      2.00000
    256      -4.2637      2.00000
    257      -4.2147      2.00000
    258      -4.1894      2.00000
    259      -4.1668      2.00000
    260      -4.1085      2.00000
    261      -4.0264      2.00000
    262      -4.0128      2.00000
    263      -3.8785      2.00000
    264      -3.8707      2.00000
    265      -3.7772      2.00000
    266      -3.7025      2.00000
    267      -3.5086      2.00000
    268      -3.4304      2.00000
    269      -2.7323      2.00000
    270      -2.6956      2.00000
    271      -2.6467      2.00000
    272      -2.6421      2.00000
    273      -2.5424      2.00000
    274      -2.5418      2.00000
    275      -2.4475      1.99987
    276      -2.4259      1.99870
    277      -2.4179      1.99722
    278      -2.3625      1.84601
    279      -2.3479      1.68778
    280      -2.3254      1.29355
    281      -2.3029      0.79437
    282      -2.2927      0.58347
    283      -1.4712      0.00000
    284      -1.2220      0.00000
    285      -1.0678      0.00000
    286      -0.9798      0.00000
    287       0.2475      0.00000
    288       0.2603      0.00000
    289       0.4733      0.00000
    290       0.4819      0.00000
    291       0.5079      0.00000
    292       0.6238      0.00000
    293       0.6838      0.00000
    294       0.7610      0.00000
    295       1.0384      0.00000
    296       1.1575      0.00000
    297       1.3074      0.00000
    298       1.3445      0.00000
    299       1.4143      0.00000
    300       1.4419      0.00000
    301       1.6207      0.00000
    302       1.6916      0.00000
    303       1.7481      0.00000
    304       1.8641      0.00000
    305       1.9238      0.00000
    306       1.9574      0.00000
    307       2.0298      0.00000
    308       2.1235      0.00000
    309       2.1477      0.00000
    310       2.2654      0.00000
    311       2.2670      0.00000
    312       2.3254      0.00000
    313       2.3789      0.00000
    314       2.3949      0.00000
    315       2.5107      0.00000
    316       2.5209      0.00000
    317       2.5628      0.00000
    318       2.6159      0.00000
    319       2.6570      0.00000
    320       2.7176      0.00000
    321       2.7219      0.00000
    322       2.7536      0.00000
    323       2.7948      0.00000
    324       2.8274      0.00000
    325       2.8550      0.00000
    326       2.8939      0.00000
    327       2.9364      0.00000
    328       3.0278      0.00000
    329       3.0556      0.00000
    330       3.0929      0.00000
    331       3.1938      0.00000
    332       3.2007      0.00000
    333       3.2436      0.00000
    334       3.2457      0.00000
    335       3.2670      0.00000
    336       3.3072      0.00000
    337       3.3254      0.00000
    338       3.3895      0.00000
    339       3.4575      0.00000
    340       3.4609      0.00000
    341       3.5288      0.00000
    342       3.5547      0.00000
    343       3.5673      0.00000
    344       3.5973      0.00000
    345       3.6052      0.00000
    346       3.6649      0.00000
    347       3.6780      0.00000
    348       3.7270      0.00000
    349       3.7978      0.00000
    350       3.9138      0.00000
    351       3.9143      0.00000
    352       3.9504      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.671  -0.287   0.000  -0.007   0.001   0.000  -0.007   0.001
 -0.287  -1.870   0.000  -0.010   0.001   0.000  -0.010   0.001
  0.000   0.000 -17.280   0.000  -0.000 -17.015   0.000  -0.000
 -0.007  -0.010   0.000 -17.290  -0.006   0.000 -17.025  -0.006
  0.001   0.001  -0.000  -0.006 -17.288  -0.000  -0.006 -17.023
  0.000   0.000 -17.015   0.000  -0.000 -16.746   0.000  -0.000
 -0.007  -0.010   0.000 -17.025  -0.006   0.000 -16.757  -0.006
  0.001   0.001  -0.000  -0.006 -17.023  -0.000  -0.006 -16.755
 -0.000  -0.000   0.001  -0.000   0.000   0.001  -0.000   0.000
  0.000   0.000  -0.009   0.000  -0.000  -0.008   0.000  -0.000
 -0.003  -0.001  -0.000  -0.011  -0.001  -0.000  -0.010  -0.001
 -0.005  -0.001  -0.000   0.001  -0.009  -0.000   0.001  -0.008
 -0.004  -0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.153   0.026   0.000   0.155  -0.027   0.000   0.000   0.002   0.004   0.003
 -0.003   0.279   0.000   0.313  -0.021   0.000  -0.226   0.008   0.000   0.000  -0.003  -0.023  -0.013
  0.000   0.000   4.233   0.000   0.000  -2.171   0.000   0.000  -0.027   0.078   0.000   0.000   0.000
 -0.153   0.313   0.000   3.351  -0.802   0.000  -1.424   0.715   0.000   0.000   0.094  -0.050  -0.034
  0.026  -0.021   0.000  -0.802   3.293   0.000   0.715  -1.344   0.000   0.000  -0.027   0.009   0.031
  0.000   0.000  -2.171   0.000   0.000   2.124   0.000   0.000   0.021  -0.056   0.000   0.000   0.000
  0.155  -0.226   0.000  -1.424   0.715   0.000   1.505  -0.632   0.000   0.000  -0.066   0.042   0.030
 -0.027   0.008   0.000   0.715  -1.344   0.000  -0.632   1.405   0.000   0.000   0.025   0.006  -0.029
  0.000   0.000  -0.027   0.000   0.000   0.021   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.078   0.000   0.000  -0.056   0.000   0.000  -0.004   0.014   0.000   0.000   0.000
  0.002  -0.003   0.000   0.094  -0.027   0.000  -0.066   0.025   0.000   0.000   0.006  -0.002  -0.000
  0.004  -0.023   0.000  -0.050   0.009   0.000   0.042   0.006   0.000   0.000  -0.002   0.005  -0.000
  0.003  -0.013   0.000  -0.034   0.031   0.000   0.030  -0.029   0.000   0.000  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193623
  Edisp (eV):   -9.24689

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  107267.82218106789.75818************     0.00000     0.00000   276.46369
  Hartree116318.15203116185.81644************    -0.00000    -0.00000   244.10507
  E(xc)   -2502.41821 -2504.69890 -2501.78600    -0.00000    -0.00000     1.06240
  Local  ************************216134.41666    -0.00000     0.00000  -505.61432
  n-local  -661.65547  -665.81354  -676.23359    -0.00000    -0.00000    -5.21049
  augment   148.22141   159.07668   160.42857    -0.00000    -0.00000    -1.07203
  Kinetic 10132.17001 10289.17567 10267.06535    -0.00000     0.00000   -12.22870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.91159   -10.09429    -7.61571    -0.00000     0.00000    -0.05084
  -------------------------------------------------------------------------------------
  Total       5.95569    10.86238     1.21929     0.00000     0.00000    -2.54523
  in kB       2.58979     4.72343     0.53020     0.00000     0.00000    -1.10678
  external pressure =        2.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+03 0.177E-11 0.705E+03   -.123E+03 -.579E-11 -.709E+03   -.572E+00 0.000E+00 0.375E+01   -.145E+00 -.862E-13 -.518E-01
   -.832E+02 0.224E-11 0.621E+02   0.838E+02 -.128E-11 -.645E+02   -.542E+00 0.000E+00 0.275E+01   0.133E-01 0.360E-12 -.381E+00
   0.662E+02 -.634E+02 0.595E+02   -.664E+02 0.631E+02 -.630E+02   0.102E+00 0.225E+00 0.396E+01   -.408E-01 0.105E+00 -.573E+00
   0.662E+02 0.634E+02 0.595E+02   -.664E+02 -.631E+02 -.630E+02   0.102E+00 -.225E+00 0.396E+01   -.408E-01 -.105E+00 -.573E+00
   -.780E+02 0.181E-11 0.755E+02   0.782E+02 -.603E-12 -.777E+02   -.273E+00 0.000E+00 0.269E+01   0.244E-01 -.115E-11 -.453E+00
   0.831E+02 0.708E-12 0.686E+03   -.831E+02 -.171E-10 -.690E+03   -.180E+00 0.000E+00 0.412E+01   0.257E+00 -.120E-11 -.746E+00
   -.580E+02 -.790E+02 0.709E+03   0.579E+02 0.789E+02 -.713E+03   -.839E-01 0.392E+00 0.398E+01   0.302E+00 -.317E+00 -.372E+00
   -.580E+02 0.790E+02 0.709E+03   0.579E+02 -.789E+02 -.713E+03   -.839E-01 -.392E+00 0.398E+01   0.302E+00 0.317E+00 -.372E+00
   0.186E+01 -.539E+00 0.904E+02   -.164E+01 0.180E+00 -.921E+02   -.976E-01 0.104E+00 0.174E+01   -.129E-01 0.362E-01 -.607E-01
   0.186E+01 0.539E+00 0.904E+02   -.164E+01 -.180E+00 -.921E+02   -.976E-01 -.104E+00 0.174E+01   -.129E-01 -.362E-01 -.607E-01
   0.829E+00 0.685E+01 -.256E+03   -.678E+00 -.644E+01 0.255E+03   -.251E+00 -.336E+00 0.111E+01   -.205E-02 0.285E-01 -.665E-01
   0.829E+00 -.685E+01 -.256E+03   -.678E+00 0.644E+01 0.255E+03   -.251E+00 0.336E+00 0.111E+01   -.205E-02 -.285E-01 -.665E-01
   0.126E+02 -.708E-13 -.290E+03   -.135E+02 0.744E-14 0.288E+03   0.820E+00 0.000E+00 0.249E+01   0.240E-01 -.262E-12 -.743E-01
   0.233E+02 0.310E-12 -.294E+03   -.235E+02 -.315E-13 0.292E+03   0.213E+00 0.000E+00 0.176E+01   0.349E-01 0.304E-13 -.764E-01
   0.454E+01 -.983E+01 -.256E+03   -.476E+01 0.927E+01 0.254E+03   0.263E+00 0.748E+00 0.156E+01   -.153E-02 -.552E-02 -.674E-01
   0.454E+01 0.983E+01 -.256E+03   -.476E+01 -.927E+01 0.254E+03   0.263E+00 -.748E+00 0.156E+01   -.153E-02 0.552E-02 -.674E-01
   0.365E+01 0.732E+01 -.428E+03   -.274E+01 -.725E+01 0.421E+03   -.979E+00 -.527E-01 0.708E+01   0.436E-02 0.210E-02 -.285E+00
   0.365E+01 -.732E+01 -.428E+03   -.274E+01 0.725E+01 0.421E+03   -.979E+00 0.527E-01 0.708E+01   0.436E-02 -.210E-02 -.285E+00
   -.166E+01 -.968E+01 -.425E+03   0.281E+01 0.102E+02 0.419E+03   -.947E+00 -.554E+00 0.632E+01   0.311E-01 0.768E-01 -.287E+00
   -.166E+01 0.968E+01 -.425E+03   0.281E+01 -.102E+02 0.419E+03   -.947E+00 0.554E+00 0.632E+01   0.311E-01 -.768E-01 -.287E+00
   0.133E+02 0.525E+01 0.790E+03   -.134E+02 -.614E+01 -.796E+03   -.153E+00 0.106E+01 0.525E+01   0.638E-02 -.120E+00 0.554E-01
   0.133E+02 -.525E+01 0.790E+03   -.134E+02 0.614E+01 -.796E+03   -.153E+00 -.106E+01 0.525E+01   0.638E-02 0.120E+00 0.554E-01
   -.312E-01 0.156E+02 0.770E+03   -.152E+01 -.155E+02 -.772E+03   0.162E+01 -.111E+00 0.306E+01   0.531E-01 -.149E+00 -.477E+00
   -.312E-01 -.156E+02 0.770E+03   -.152E+01 0.155E+02 -.772E+03   0.162E+01 0.111E+00 0.306E+01   0.531E-01 0.149E+00 -.477E+00
   0.816E+02 -.661E-12 0.149E+02   -.819E+02 -.694E-12 -.152E+02   0.292E+00 0.000E+00 0.686E+00   0.191E-01 0.121E-12 -.289E+00
   -.789E+02 0.101E-11 -.479E+03   0.791E+02 -.222E-12 0.479E+03   -.365E-01 0.000E+00 0.796E+00   -.367E-01 0.410E-12 -.276E+00
   -.425E+02 -.896E+02 -.198E+03   0.429E+02 0.899E+02 0.198E+03   -.325E+00 -.318E+00 0.975E+00   0.256E-01 0.326E-01 -.372E+00
   -.425E+02 0.896E+02 -.198E+03   0.429E+02 -.899E+02 0.198E+03   -.325E+00 0.318E+00 0.975E+00   0.256E-01 -.326E-01 -.372E+00
   -.162E+02 -.152E-11 0.393E+03   0.168E+02 -.167E-11 -.394E+03   -.512E+00 0.000E+00 0.182E+01   -.114E+00 -.956E-12 -.451E+00
   0.531E+02 0.157E-11 0.821E+03   -.538E+02 -.194E-11 -.822E+03   0.589E+00 0.000E+00 0.179E+01   0.940E-01 -.104E-11 -.231E+00
   0.158E+02 -.882E+02 0.555E+03   -.161E+02 0.882E+02 -.556E+03   0.206E+00 0.318E+00 0.152E+01   -.820E-01 -.191E+00 -.281E+00
   0.158E+02 0.882E+02 0.555E+03   -.161E+02 -.882E+02 -.556E+03   0.206E+00 -.318E+00 0.152E+01   -.820E-01 0.191E+00 -.281E+00
   -.624E+02 -.226E+03 -.706E+03   0.677E+02 0.259E+03 0.723E+03   -.517E+01 -.336E+02 -.174E+02   0.122E-01 0.478E-01 -.243E+00
   -.624E+02 0.226E+03 -.706E+03   0.677E+02 -.259E+03 0.723E+03   -.517E+01 0.336E+02 -.174E+02   0.122E-01 -.478E-01 -.243E+00
   -.668E+02 0.231E+03 -.677E+03   0.723E+02 -.266E+03 0.693E+03   -.541E+01 0.341E+02 -.153E+02   -.656E-02 0.254E-01 -.240E+00
   -.668E+02 -.231E+03 -.677E+03   0.723E+02 0.266E+03 0.693E+03   -.541E+01 -.341E+02 -.153E+02   -.656E-02 -.254E-01 -.240E+00
   0.253E+03 -.210E+02 -.485E+03   -.293E+03 0.293E+02 0.483E+03   0.402E+02 -.836E+01 0.268E+01   -.856E-02 -.207E-01 -.315E+00
   0.253E+03 0.210E+02 -.485E+03   -.293E+03 -.293E+02 0.483E+03   0.402E+02 0.836E+01 0.268E+01   -.856E-02 0.207E-01 -.315E+00
   -.963E+02 -.172E+03 -.662E+03   0.115E+03 0.199E+03 0.676E+03   -.194E+02 -.273E+02 -.136E+02   0.494E-01 -.187E-01 -.292E+00
   -.963E+02 0.172E+03 -.662E+03   0.115E+03 -.199E+03 0.676E+03   -.194E+02 0.273E+02 -.136E+02   0.494E-01 0.187E-01 -.292E+00
   -.928E+02 0.170E+03 -.640E+03   0.112E+03 -.200E+03 0.653E+03   -.195E+02 0.299E+02 -.124E+02   0.775E-01 0.648E-01 -.293E+00
   -.928E+02 -.170E+03 -.640E+03   0.112E+03 0.200E+03 0.653E+03   -.195E+02 -.299E+02 -.124E+02   0.775E-01 -.648E-01 -.293E+00
   0.238E+03 0.184E+02 -.522E+03   -.277E+03 -.272E+02 0.523E+03   0.387E+02 0.875E+01 -.426E+00   0.768E-02 0.103E+00 -.302E+00
   0.238E+03 -.184E+02 -.522E+03   -.277E+03 0.272E+02 0.523E+03   0.387E+02 -.875E+01 -.426E+00   0.768E-02 -.103E+00 -.302E+00
   -.661E+02 -.353E+02 0.974E+02   0.792E+02 0.385E+02 -.148E+03   -.131E+02 -.326E+01 0.511E+02   -.153E-03 0.333E-01 -.292E+00
   -.661E+02 0.353E+02 0.974E+02   0.792E+02 -.385E+02 -.148E+03   -.131E+02 0.326E+01 0.511E+02   -.153E-03 -.333E-01 -.292E+00
   -.404E+02 -.138E+01 0.122E+03   0.500E+02 0.232E+01 -.173E+03   -.961E+01 -.986E+00 0.522E+02   0.241E-01 0.751E-01 -.290E+00
   -.404E+02 0.138E+01 0.122E+03   0.500E+02 -.232E+01 -.173E+03   -.961E+01 0.986E+00 0.522E+02   0.241E-01 -.751E-01 -.290E+00
   0.790E+02 0.580E-12 -.655E+03   -.520E+02 -.104E-12 0.666E+03   -.273E+02 0.000E+00 -.106E+02   -.626E-01 0.783E-13 -.443E+00
   -.432E+01 0.754E+02 -.226E+02   0.608E+01 -.384E+02 0.268E+02   -.148E+01 -.368E+02 -.394E+01   -.357E-01 0.712E-01 -.249E+00
   -.432E+01 -.754E+02 -.226E+02   0.608E+01 0.384E+02 0.268E+02   -.148E+01 0.368E+02 -.394E+01   -.357E-01 -.712E-01 -.249E+00
   -.105E+03 -.375E+02 -.809E+03   0.124E+03 0.247E+02 0.836E+03   -.190E+02 0.130E+02 -.271E+02   0.428E-02 0.171E-01 -.185E+00
   -.105E+03 0.375E+02 -.809E+03   0.124E+03 -.247E+02 0.836E+03   -.190E+02 -.130E+02 -.271E+02   0.428E-02 -.171E-01 -.185E+00
   -.714E+02 0.187E+02 -.786E+03   0.741E+02 0.170E+01 0.813E+03   -.270E+01 -.204E+02 -.269E+02   -.573E-02 0.324E-01 -.171E+00
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 -----------------------------------------------------------------------------------------------
   0.104E+01 0.806E-10 -.235E+03   0.270E-12 0.147E-12 0.512E-12   -.148E+01 0.000E+00 0.255E+03   0.432E+00 0.409E-11 -.207E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.96717      8.02780      2.31395         0.132043      0.000000     -0.200214
      4.90065      8.02780      5.13526        -0.033335      0.000000      0.150502
      5.50489     12.91631      4.73448        -0.117745      0.069470     -0.067049
      5.50489      3.13929      4.73448        -0.117745     -0.069470     -0.067049
      0.26717      0.00000      5.05300        -0.028354      0.000000      0.102701
      3.67391      0.00000      2.45865         0.046811      0.000000     -0.214272
      2.76855      5.15762      2.53847        -0.038787     -0.063136     -0.142258
      2.76855     10.89798      2.53847        -0.038787      0.063136     -0.142258
      9.03887     11.91791      3.69431         0.099832     -0.210048     -0.066576
      9.03887      4.13769      3.69431         0.099832      0.210048     -0.066576
      1.16222     11.76673      8.61054        -0.104122      0.053888     -0.237891
      1.16222      4.28887      8.61054        -0.104122     -0.053888     -0.237891
      8.28868      0.00000      8.90191        -0.152291      0.000000      0.027327
      3.44738      8.02780      8.90723         0.026169      0.000000      0.106111
      6.02019     12.36963      8.62390         0.046740      0.193879     -0.275048
      6.02019      3.68597      8.62390         0.046740     -0.193879     -0.275048
      8.48157     13.40439      7.12975        -0.042933      0.034158      0.158413
      8.48157      2.65121      7.12975        -0.042933     -0.034158      0.158413
      3.72912     10.72040      7.19379         0.236119      0.015807     -0.403870
      3.72912      5.33520      7.19379         0.236119     -0.015807     -0.403870
      9.44335      5.36492      0.95112        -0.221425      0.052556      0.116813
      9.44335     10.69068      0.95112        -0.221425     -0.052556      0.116813
      4.66982      2.81513      1.11406         0.127094     -0.185899      0.429986
      4.66982     13.24047      1.11406         0.127094      0.185899      0.429986
      1.55115      8.02780      5.19847         0.070023      0.000000      0.042906
      7.72799      8.02780      7.26822         0.106444      0.000000      0.161397
      2.77961     14.21007      5.99895         0.019407     -0.057309      0.069945
      2.77961      1.84553      5.99895         0.019407      0.057309      0.069945
      6.87149      0.00000      3.84979        -0.053004      0.000000      0.046655
      0.63004      0.00000      2.17912        -0.014406      0.000000      0.016519
      5.71486      6.05322      3.07326        -0.139235      0.048175     -0.045444
      5.71486     10.00238      3.07326        -0.139235     -0.048175     -0.045444
      4.27554     11.89911      7.94853         0.081487      0.126770      0.134266
      4.27554      4.15649      7.94853         0.081487     -0.126770      0.134266
      8.99504     12.17527      7.84374         0.105018     -0.092901      0.065243
      8.99504      3.88033      7.84374         0.105018      0.092901      0.065243
      6.99770     13.43219      7.33644         0.150266     -0.110572      0.045536
      6.99770      2.62341      7.33644         0.150266      0.110572      0.045536
      9.07953     14.59012      7.86966        -0.102156     -0.073396      0.106522
      9.07953      1.46548      7.86966        -0.102156      0.073396      0.106522
      4.32916      9.48747      7.84222        -0.135681      0.028333      0.013946
      4.32916      6.56813      7.84222        -0.135681     -0.028333      0.013946
      2.25696     10.70609      7.44881        -0.118740      0.062542      0.128698
      2.25696      5.34951      7.44881        -0.118740     -0.062542      0.128698
      8.83837     13.47957      5.74292         0.038738     -0.104136     -0.105779
      8.83837      2.57603      5.74292         0.038738      0.104136     -0.105779
      4.01499     10.75073      5.77655         0.030367      0.016784      0.401493
      4.01499      5.30487      5.77655         0.030367     -0.016784      0.401493
      1.63394      8.02780      8.10826        -0.415102      0.000000      0.023069
      7.57645     10.90277      5.03024         0.261498      0.212948      0.070703
      7.57645      5.15283      5.03024         0.261498     -0.212948      0.070703
      1.91383     13.59264      8.69511         0.045930      0.195029      0.053661
      1.91383      2.46296      8.69511         0.045930     -0.195029      0.053661
      6.76617     10.54744      8.67980        -0.084357     -0.024523      0.235777
      6.76617      5.50816      8.67980        -0.084357      0.024523      0.235777
      0.75995     10.99636      5.07531        -0.014041      0.065310     -0.151882
      0.75995      5.05924      5.07531        -0.014041     -0.065310     -0.151882
      2.84706      8.02780      2.35197         0.236371      0.000000     -0.201937
      4.05205      3.99864      0.50894        -0.140157      0.297593     -0.205861
      4.05205     12.05696      0.50894        -0.140157     -0.297593     -0.205861
      8.73699      4.07661      0.79004         0.077071      0.199174      0.069741
      8.73699     11.97899      0.79004         0.077071     -0.199174      0.069741
      1.21613      5.25096      0.45407         0.128008      0.081177     -0.269007
      1.21613     10.80464      0.45407         0.128008     -0.081177     -0.269007
      8.71570      6.49615      0.35928         0.054803     -0.305672     -0.133510
      8.71570      9.55945      0.35928         0.054803      0.305672     -0.133510
      4.30415      1.58045      0.39912        -0.098178     -0.119802     -0.185538
      4.30415     14.47515      0.39912        -0.098178      0.119802     -0.185538
      6.16138      2.95607      1.04770         0.181026      0.037923     -0.053312
      6.16138     13.09953      1.04770         0.181026     -0.037923     -0.053312
      9.54153      5.65113      2.48953        -0.208686     -0.305263      0.284680
      9.54153     10.40447      2.48953        -0.208686      0.305263      0.284680
      4.24211      2.69274      2.56953        -0.000426      0.091768     -0.039513
      4.24211     13.36286      2.56953        -0.000426     -0.091768     -0.039513
      5.19712      8.02780     10.09246         0.040049      0.000000     -0.241384
      6.38439      0.00000      8.50711        -0.302894      0.000000      0.505973
      0.47207      0.00000     10.08694        -0.091611      0.000000     -0.338149
      0.90017      2.71508      3.45964        -0.037223      0.162836     -0.068405
      0.90017     13.34052      3.45964        -0.037223     -0.162836     -0.068405
      5.76396     13.41436     10.33972        -0.039814     -0.091349     -0.259542
      5.76396      2.64124     10.33972        -0.039814      0.091349     -0.259542
      0.72945     10.61588     10.17715        -0.074531      0.332014     -0.142920
      0.72945      5.43972     10.17715        -0.074531     -0.332014     -0.142920
      7.56242      2.94016      3.12584         0.058189      0.056315     -0.174357
      7.56242     13.11544      3.12584         0.058189     -0.056315     -0.174357
      5.47272      0.00000      6.22895        -0.302774      0.000000      0.084344
      1.52114      8.02780      7.08511         0.100674      0.000000     -0.079639
      0.72869      8.02780      8.47862         0.083971      0.000000     -0.036203
      6.89709     10.51886      4.36181        -0.092406     -0.097634     -0.073082
      6.89709      5.53674      4.36181        -0.092406      0.097634     -0.073082
      7.96215     10.13582      5.48938         0.075190     -0.046932      0.018829
      7.96215      5.91978      5.48938         0.075190      0.046932      0.018829
      2.40598     13.77570      7.78979        -0.047673      0.021287      0.002234
      2.40598      2.27990      7.78979        -0.047673     -0.021287      0.002234
      1.10062     14.14659      8.56640        -0.013261      0.015261     -0.046731
      1.10062      1.90901      8.56640        -0.013261     -0.015261     -0.046731
      7.51781     10.22781      8.12996        -0.026473     -0.110206     -0.064869
      7.51781      5.82779      8.12996        -0.026473      0.110206     -0.064869
      6.02144      9.94006      8.42954        -0.039362     -0.128751     -0.060786
      6.02144      6.11554      8.42954        -0.039362      0.128751     -0.060786
      0.92768     10.02781      4.96141         0.052833     -0.014037      0.022743
      0.92768      6.02779      4.96141         0.052833      0.014037      0.022743
      1.30092     11.26749      5.83614         0.049616     -0.043021     -0.126466
      1.30092      4.78811      5.83614         0.049616      0.043021     -0.126466
      2.64694      8.02780      3.30577        -0.091752      0.000000      0.155326
      3.82185      8.02780      2.26508        -0.009679      0.000000     -0.008277
      5.29532      8.02780     11.05916         0.080620      0.000000      0.034253
      6.08342      8.02780      9.65630        -0.093152      0.000000      0.177346
      5.89743      0.00000      7.25194        -0.086464      0.000000     -0.068773
      0.59929      0.00000     11.04982         0.064211      0.000000      0.142391
      5.61380      0.00000      9.11332         0.350754      0.000000     -0.180461
      1.35583      0.00000      9.64854        -0.164722      0.000000      0.308243
      1.60567      2.54067      4.11116         0.126581      0.050828      0.088343
      1.60567     13.51493      4.11116         0.126581     -0.050828      0.088343
      0.83645      1.89403      2.88636        -0.040003     -0.063515     -0.184660
      0.83645     14.16157      2.88636        -0.040003      0.063515     -0.184660
      4.82149     13.51511     10.60449         0.162149      0.149655      0.097630
      4.82149      2.54049     10.60449         0.162149     -0.149655      0.097630
      6.17219     14.32834     10.30900        -0.141205     -0.071715      0.118628
      6.17219      1.72726     10.30900        -0.141205      0.071715      0.118628
      9.37345     10.44338     10.29178        -0.012408     -0.215974      0.171358
      9.37345      5.61222     10.29178        -0.012408      0.215974      0.171358
      1.21783      9.74478     10.22705         0.041587     -0.291526      0.171917
      1.21783      6.31082     10.22705         0.041587      0.291526      0.171917
      7.71421      1.97402      3.14725         0.003245     -0.058045      0.043686
      7.71421     14.08158      3.14725         0.003245      0.058045      0.043686
      7.04314      3.06479      2.21743        -0.000975     -0.023998      0.071590
      7.04314     12.99081      2.21743        -0.000975      0.023998      0.071590
      6.00929      0.00000      5.27861         0.233573      0.000000      0.078177
      4.49255      0.00000      6.12564         0.026245      0.000000      0.190012
 -----------------------------------------------------------------------------------
    total drift:                               -0.006574      0.000000     -0.002532


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -661.9053018080 eV

  energy  without entropy=     -661.8191582503  energy(sigma->0) =     -661.86223003
 
 d Force = 0.1227894E+00[ 0.977E-01, 0.148E+00]  d Energy = 0.1237741E+00-0.985E-03
 d Force = 0.2414627E+03[ 0.242E+03, 0.241E+03]  d Ewald  = 0.2414628E+03-0.131E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.123774  1 .order   -0.122789   -0.147899   -0.097680
  (g-gl).g = 0.628E+00      g.g   = 0.618E+00  gl.gl    = 0.515E+00
 g(Force)  = 0.618E+00   g(Stress)= 0.000E+00 ortho     = 0.469E-02
 gamma     =   1.21818
 trial     =   0.23714
 opt step  =   0.69839  (harmonic =   0.69839) maximal distance =0.09365825
 next E    =  -661.999316   (d E  =  -0.21779)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3041909E+00  (-0.2122667E+02)
 number of electron     559.9999951 magnetization 
 augmentation part       34.5023775 magnetization 

  free energy =  -0.652353781662E+03  energy without entropy=  -0.652277693823E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1672896E+01  (-0.2316255E+01)
 number of electron     559.9999955 magnetization 
 augmentation part       34.3453251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2831
  0.2831

  free energy =  -0.654026677524E+03  energy without entropy=  -0.653981468816E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) : 0.1745688E+00  (-0.2014366E+01)
 number of electron     559.9999950 magnetization 
 augmentation part       35.1171247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2850
  0.3690  0.2010

  free energy =  -0.653852108754E+03  energy without entropy=  -0.653852083684E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1042546E+01  (-0.3580639E+00)
 number of electron     559.9999951 magnetization 
 augmentation part       34.6041504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4670
  0.9173  0.2419  0.2419

  free energy =  -0.652809563177E+03  energy without entropy=  -0.652736093608E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4156860E-01  (-0.1018980E+00)
 number of electron     559.9999951 magnetization 
 augmentation part       34.6360321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6254
  1.0375  1.0375  0.2132  0.2132

  free energy =  -0.652851131775E+03  energy without entropy=  -0.652775586629E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2704938E+00  (-0.4911443E+00)
 number of electron     559.9999952 magnetization 
 augmentation part       34.1826290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5621
  1.2442  0.9565  0.2346  0.2346  0.1404

  free energy =  -0.653121625537E+03  energy without entropy=  -0.653092566372E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2470012E+00  (-0.3366501E-01)
 number of electron     559.9999952 magnetization 
 augmentation part       34.2758343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6263
  1.6496  1.0327  0.3499  0.3499  0.1880  0.1880

  free energy =  -0.652874624302E+03  energy without entropy=  -0.652812364254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3960213E-01  (-0.4029462E-01)
 number of electron     559.9999951 magnetization 
 augmentation part       34.4799107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  1.8159  0.9843  0.4885  0.4885  0.2580  0.1904  0.1904

  free energy =  -0.652835022169E+03  energy without entropy=  -0.652769674006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3919599E-01  (-0.9684947E-02)
 number of electron     559.9999951 magnetization 
 augmentation part       34.5262233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6742
  2.3055  0.8917  0.6012  0.6012  0.3093  0.3093  0.1877  0.1877

  free energy =  -0.652795826178E+03  energy without entropy=  -0.652715234449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1278621E-02  (-0.2680700E-01)
 number of electron     559.9999952 magnetization 
 augmentation part       34.4202361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  2.3904  0.8808  0.8808  0.4649  0.4181  0.4181  0.3252  0.1887  0.1887

  free energy =  -0.652797104799E+03  energy without entropy=  -0.652711206691E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2807431E-02  (-0.3748525E-01)
 number of electron     559.9999951 magnetization 
 augmentation part       34.6007976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7046
  2.4576  1.0762  1.0762  0.6333  0.4323  0.4323  0.1883  0.1883  0.2808  0.2808

  free energy =  -0.652799912230E+03  energy without entropy=  -0.652723339248E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1161266E-01  (-0.2877600E-02)
 number of electron     559.9999951 magnetization 
 augmentation part       34.5439088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7348
  2.5053  1.2508  1.2508  0.6380  0.5358  0.4682  0.4682  0.1884  0.1884  0.2943
  0.2943

  free energy =  -0.652788299575E+03  energy without entropy=  -0.652705077878E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  13)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.7431764E-03  (-0.2323197E-02)
 number of electron     559.9999951 magnetization 
 augmentation part       34.5478216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.5686  1.3512  1.3512  0.8128  0.8128  0.4546  0.4546  0.4033  0.1884  0.1884
  0.2977  0.2977

  free energy =  -0.652787556398E+03  energy without entropy=  -0.652703434036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  14)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2267976E-03  (-0.5003313E-04)
 number of electron     559.9999951 magnetization 
 augmentation part       34.5478216 magnetization 

  free energy =  -0.652787783196E+03  energy without entropy=  -0.652703676389E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3979       2 -39.3481       3 -38.6384       4 -38.6384       5 -39.1508
       6 -37.5330       7 -37.5093       8 -37.5093       9 -42.4444      10 -42.4444
      11 -45.2153      12 -45.2153      13 -45.0720      14 -45.0022      15 -45.3492
      16 -45.3492      17-100.4698      18-100.4698      19-100.4104      20-100.4104
      21 -96.4201      22 -96.4201      23 -96.3122      24 -96.3122      25 -97.7828
      26 -97.9068      27 -97.6074      28 -97.6074      29 -97.2740      30 -95.8522
      31 -96.2641      32 -96.2641      33 -80.1950      34 -80.1950      35 -80.3314
      36 -80.3314      37 -80.2643      38 -80.2643      39 -80.3109      40 -80.3109
      41 -80.1730      42 -80.1730      43 -80.2599      44 -80.2599      45 -79.5023
      46 -79.5023      47 -79.5636      48 -79.5636      49 -80.2472      50 -78.7645
      51 -78.7645      52 -80.5309      53 -80.5309      54 -81.1352      55 -81.1352
      56 -79.1959      57 -79.1959      58 -77.6868      59 -76.1714      60 -76.1714
      61 -76.2659      62 -76.2659      63 -76.2743      64 -76.2743      65 -76.2583
      66 -76.2583      67 -76.1197      68 -76.1197      69 -76.4758      70 -76.4758
      71 -76.4987      72 -76.4987      73 -76.1041      74 -76.1041      75 -81.5440
      76 -79.3311      77 -81.9192      78 -78.4949      79 -78.4949      80 -82.0394
      81 -82.0394      82 -81.8303      83 -81.8303      84 -77.6893      85 -77.6893
      86 -80.1965      87 -42.6504      88 -44.1288      89 -41.4187      90 -41.4187
      91 -42.8853      92 -42.8853      93 -42.7542      94 -42.7542      95 -44.1487
      96 -44.1487      97 -44.3990      98 -44.3990      99 -44.2907     100 -44.2907
     101 -42.5812     102 -42.5812     103 -43.2106     104 -43.2106     105 -41.8471
     106 -41.5630     107 -45.3214     108 -44.9669     109 -42.0965     110 -45.6700
     111 -43.8954     112 -45.4590     113 -42.3956     114 -42.3956     115 -41.3862
     116 -41.3862     117 -45.5834     118 -45.5834     119 -45.0913     120 -45.0913
     121 -45.4665     122 -45.4665     123 -44.7809     124 -44.7809     125 -41.6348
     126 -41.6348     127 -39.7385     128 -39.7385     129 -41.5946     130 -43.4719
 
 
 
 E-fermi :  -2.2933     XC(G=0):  -4.1883     alpha+bet : -3.1975

 Fermi energy:        -2.2932780636

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0795      2.00000
      2     -31.8871      2.00000
      3     -31.3843      2.00000
      4     -31.3842      2.00000
      5     -30.2746      2.00000
      6     -30.2531      2.00000
      7     -30.2526      2.00000
      8     -30.1451      2.00000
      9     -28.9376      2.00000
     10     -28.9312      2.00000
     11     -28.9241      2.00000
     12     -28.9181      2.00000
     13     -26.5232      2.00000
     14     -26.5206      2.00000
     15     -26.4914      2.00000
     16     -26.3425      2.00000
     17     -26.3405      2.00000
     18     -26.1016      2.00000
     19     -25.7225      2.00000
     20     -25.7155      2.00000
     21     -25.1255      2.00000
     22     -25.1237      2.00000
     23     -24.9295      2.00000
     24     -24.9273      2.00000
     25     -24.8504      2.00000
     26     -24.8473      2.00000
     27     -24.8468      2.00000
     28     -24.8393      2.00000
     29     -24.8167      2.00000
     30     -24.8054      2.00000
     31     -24.7984      2.00000
     32     -24.7741      2.00000
     33     -24.7715      2.00000
     34     -24.7443      2.00000
     35     -24.7393      2.00000
     36     -24.7152      2.00000
     37     -24.5910      2.00000
     38     -24.5707      2.00000
     39     -24.5569      2.00000
     40     -24.5364      2.00000
     41     -23.9125      2.00000
     42     -23.9089      2.00000
     43     -23.3618      2.00000
     44     -23.3613      2.00000
     45     -23.2919      2.00000
     46     -23.1067      2.00000
     47     -23.1035      2.00000
     48     -22.4620      2.00000
     49     -22.2785      2.00000
     50     -22.2750      2.00000
     51     -20.8534      2.00000
     52     -20.8326      2.00000
     53     -20.7669      2.00000
     54     -20.7632      2.00000
     55     -20.7003      2.00000
     56     -20.6972      2.00000
     57     -20.6833      2.00000
     58     -20.6813      2.00000
     59     -20.5610      2.00000
     60     -20.5572      2.00000
     61     -20.5555      2.00000
     62     -20.5550      2.00000
     63     -17.4590      2.00000
     64     -17.3348      2.00000
     65     -17.2746      2.00000
     66     -17.1763      2.00000
     67     -17.0821      2.00000
     68     -16.1704      2.00000
     69     -16.1139      2.00000
     70     -15.8213      2.00000
     71     -15.6423      2.00000
     72     -15.4422      2.00000
     73     -15.4414      2.00000
     74     -15.4315      2.00000
     75     -15.3877      2.00000
     76     -15.0900      2.00000
     77     -15.0172      2.00000
     78     -14.9850      2.00000
     79     -14.9816      2.00000
     80     -14.9455      2.00000
     81     -14.9118      2.00000
     82     -14.9037      2.00000
     83     -14.8311      2.00000
     84     -14.7755      2.00000
     85     -14.7077      2.00000
     86     -14.6218      2.00000
     87     -14.4634      2.00000
     88     -14.4015      2.00000
     89     -14.3890      2.00000
     90     -14.3050      2.00000
     91     -14.2817      2.00000
     92     -14.1483      2.00000
     93     -13.8231      2.00000
     94     -13.8156      2.00000
     95     -13.8034      2.00000
     96     -13.7982      2.00000
     97     -13.7868      2.00000
     98     -13.7856      2.00000
     99     -13.7599      2.00000
    100     -13.7397      2.00000
    101     -13.7385      2.00000
    102     -13.7139      2.00000
    103     -13.6409      2.00000
    104     -13.6260      2.00000
    105     -13.4497      2.00000
    106     -13.4070      2.00000
    107     -12.9428      2.00000
    108     -12.7720      2.00000
    109     -12.7428      2.00000
    110     -12.6944      2.00000
    111     -12.6333      2.00000
    112     -12.5910      2.00000
    113     -12.5753      2.00000
    114     -12.4940      2.00000
    115     -12.3681      2.00000
    116     -12.2598      2.00000
    117     -12.2327      2.00000
    118     -12.1978      2.00000
    119     -12.1341      2.00000
    120     -11.8998      2.00000
    121     -11.8229      2.00000
    122     -11.5142      2.00000
    123     -11.4773      2.00000
    124     -11.4098      2.00000
    125     -11.3700      2.00000
    126     -11.2889      2.00000
    127     -11.2562      2.00000
    128     -11.2449      2.00000
    129     -11.2341      2.00000
    130     -11.2304      2.00000
    131     -11.1835      2.00000
    132     -11.1695      2.00000
    133     -11.0317      2.00000
    134     -10.9271      2.00000
    135     -10.8828      2.00000
    136     -10.8115      2.00000
    137     -10.7844      2.00000
    138     -10.7103      2.00000
    139     -10.6597      2.00000
    140     -10.6483      2.00000
    141     -10.4236      2.00000
    142     -10.3593      2.00000
    143     -10.3253      2.00000
    144     -10.2875      2.00000
    145     -10.2807      2.00000
    146     -10.2415      2.00000
    147      -9.6092      2.00000
    148      -9.5916      2.00000
    149      -9.5754      2.00000
    150      -9.5684      2.00000
    151      -9.3940      2.00000
    152      -9.2991      2.00000
    153      -9.1763      2.00000
    154      -9.1572      2.00000
    155      -9.1158      2.00000
    156      -9.0442      2.00000
    157      -9.0366      2.00000
    158      -9.0232      2.00000
    159      -8.9361      2.00000
    160      -8.9143      2.00000
    161      -8.8198      2.00000
    162      -8.7377      2.00000
    163      -8.7189      2.00000
    164      -8.7014      2.00000
    165      -8.6422      2.00000
    166      -8.6269      2.00000
    167      -8.5906      2.00000
    168      -8.5232      2.00000
    169      -8.4815      2.00000
    170      -8.4632      2.00000
    171      -8.4585      2.00000
    172      -8.4112      2.00000
    173      -8.3811      2.00000
    174      -8.3637      2.00000
    175      -8.2897      2.00000
    176      -8.2786      2.00000
    177      -8.2522      2.00000
    178      -8.2233      2.00000
    179      -8.1951      2.00000
    180      -8.1950      2.00000
    181      -8.1327      2.00000
    182      -8.0283      2.00000
    183      -7.9983      2.00000
    184      -7.9137      2.00000
    185      -7.8791      2.00000
    186      -7.8090      2.00000
    187      -7.7896      2.00000
    188      -7.7177      2.00000
    189      -7.6788      2.00000
    190      -7.6446      2.00000
    191      -7.5537      2.00000
    192      -7.5393      2.00000
    193      -7.5066      2.00000
    194      -7.4401      2.00000
    195      -7.4293      2.00000
    196      -7.3784      2.00000
    197      -7.3254      2.00000
    198      -7.2310      2.00000
    199      -7.1531      2.00000
    200      -7.1313      2.00000
    201      -7.1243      2.00000
    202      -7.0497      2.00000
    203      -6.8974      2.00000
    204      -6.8360      2.00000
    205      -6.6493      2.00000
    206      -6.6101      2.00000
    207      -6.4970      2.00000
    208      -6.4892      2.00000
    209      -6.4734      2.00000
    210      -6.4614      2.00000
    211      -6.4175      2.00000
    212      -6.4151      2.00000
    213      -6.4049      2.00000
    214      -6.3352      2.00000
    215      -6.3159      2.00000
    216      -6.2907      2.00000
    217      -6.2594      2.00000
    218      -5.8796      2.00000
    219      -5.8278      2.00000
    220      -5.6936      2.00000
    221      -5.6835      2.00000
    222      -5.6598      2.00000
    223      -5.6508      2.00000
    224      -5.6248      2.00000
    225      -5.5829      2.00000
    226      -5.5603      2.00000
    227      -5.5396      2.00000
    228      -5.4801      2.00000
    229      -5.4726      2.00000
    230      -5.3885      2.00000
    231      -5.3834      2.00000
    232      -5.3340      2.00000
    233      -5.2664      2.00000
    234      -5.2304      2.00000
    235      -5.1677      2.00000
    236      -5.0881      2.00000
    237      -4.9715      2.00000
    238      -4.9402      2.00000
    239      -4.9153      2.00000
    240      -4.8402      2.00000
    241      -4.8296      2.00000
    242      -4.7819      2.00000
    243      -4.7250      2.00000
    244      -4.6475      2.00000
    245      -4.6088      2.00000
    246      -4.5992      2.00000
    247      -4.5466      2.00000
    248      -4.5014      2.00000
    249      -4.4465      2.00000
    250      -4.4375      2.00000
    251      -4.4147      2.00000
    252      -4.3615      2.00000
    253      -4.2949      2.00000
    254      -4.2653      2.00000
    255      -4.2616      2.00000
    256      -4.2432      2.00000
    257      -4.2215      2.00000
    258      -4.1947      2.00000
    259      -4.1085      2.00000
    260      -4.0888      2.00000
    261      -4.0465      2.00000
    262      -4.0406      2.00000
    263      -3.9087      2.00000
    264      -3.9046      2.00000
    265      -3.8231      2.00000
    266      -3.7424      2.00000
    267      -3.5556      2.00000
    268      -3.4625      2.00000
    269      -2.7214      2.00000
    270      -2.7013      2.00000
    271      -2.6338      2.00000
    272      -2.6151      2.00000
    273      -2.5557      2.00000
    274      -2.5508      2.00000
    275      -2.5479      2.00000
    276      -2.4631      2.00000
    277      -2.4301      1.99989
    278      -2.4220      1.99973
    279      -2.3656      1.95933
    280      -2.2892      0.90756
    281      -2.2837      0.78751
    282      -2.2381      0.11829
    283      -1.3683      0.00000
    284      -0.6659      0.00000
    285      -0.6174      0.00000
    286      -0.5379      0.00000
    287      -0.4466      0.00000
    288      -0.2821      0.00000
    289       0.1526      0.00000
    290       0.2924      0.00000
    291       0.3124      0.00000
    292       0.6220      0.00000
    293       0.9212      0.00000
    294       0.9825      0.00000
    295       1.0636      0.00000
    296       1.1901      0.00000
    297       1.2431      0.00000
    298       1.3773      0.00000
    299       1.4645      0.00000
    300       1.5902      0.00000
    301       1.6802      0.00000
    302       1.7544      0.00000
    303       1.8122      0.00000
    304       1.8465      0.00000
    305       1.8618      0.00000
    306       1.9724      0.00000
    307       2.0332      0.00000
    308       2.0927      0.00000
    309       2.1944      0.00000
    310       2.2137      0.00000
    311       2.2447      0.00000
    312       2.3096      0.00000
    313       2.3355      0.00000
    314       2.4649      0.00000
    315       2.5149      0.00000
    316       2.5411      0.00000
    317       2.6290      0.00000
    318       2.6366      0.00000
    319       2.6701      0.00000
    320       2.7695      0.00000
    321       2.7802      0.00000
    322       2.8457      0.00000
    323       2.8576      0.00000
    324       2.9074      0.00000
    325       2.9316      0.00000
    326       2.9490      0.00000
    327       2.9701      0.00000
    328       3.0412      0.00000
    329       3.0642      0.00000
    330       3.0893      0.00000
    331       3.1466      0.00000
    332       3.1577      0.00000
    333       3.2353      0.00000
    334       3.2370      0.00000
    335       3.2757      0.00000
    336       3.3313      0.00000
    337       3.3533      0.00000
    338       3.3659      0.00000
    339       3.3879      0.00000
    340       3.4780      0.00000
    341       3.4888      0.00000
    342       3.5495      0.00000
    343       3.5676      0.00000
    344       3.5893      0.00000
    345       3.6402      0.00000
    346       3.6733      0.00000
    347       3.6750      0.00000
    348       3.7722      0.00000
    349       3.8166      0.00000
    350       3.8959      0.00000
    351       3.9147      0.00000
    352       3.9874      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0795      2.00000
      2     -31.8871      2.00000
      3     -31.3843      2.00000
      4     -31.3842      2.00000
      5     -30.2746      2.00000
      6     -30.2531      2.00000
      7     -30.2526      2.00000
      8     -30.1451      2.00000
      9     -28.9346      2.00000
     10     -28.9280      2.00000
     11     -28.9271      2.00000
     12     -28.9214      2.00000
     13     -26.5232      2.00000
     14     -26.5206      2.00000
     15     -26.4914      2.00000
     16     -26.3426      2.00000
     17     -26.3406      2.00000
     18     -26.1016      2.00000
     19     -25.7226      2.00000
     20     -25.7156      2.00000
     21     -25.1273      2.00000
     22     -25.1251      2.00000
     23     -24.9295      2.00000
     24     -24.9273      2.00000
     25     -24.8492      2.00000
     26     -24.8473      2.00000
     27     -24.8463      2.00000
     28     -24.8312      2.00000
     29     -24.8123      2.00000
     30     -24.7977      2.00000
     31     -24.7940      2.00000
     32     -24.7684      2.00000
     33     -24.7644      2.00000
     34     -24.7580      2.00000
     35     -24.7561      2.00000
     36     -24.7195      2.00000
     37     -24.5922      2.00000
     38     -24.5699      2.00000
     39     -24.5575      2.00000
     40     -24.5366      2.00000
     41     -23.9123      2.00000
     42     -23.9087      2.00000
     43     -23.3618      2.00000
     44     -23.3613      2.00000
     45     -23.2919      2.00000
     46     -23.1069      2.00000
     47     -23.1037      2.00000
     48     -22.4620      2.00000
     49     -22.2782      2.00000
     50     -22.2747      2.00000
     51     -20.8537      2.00000
     52     -20.8330      2.00000
     53     -20.7649      2.00000
     54     -20.7608      2.00000
     55     -20.7024      2.00000
     56     -20.7009      2.00000
     57     -20.6838      2.00000
     58     -20.6804      2.00000
     59     -20.5626      2.00000
     60     -20.5588      2.00000
     61     -20.5532      2.00000
     62     -20.5528      2.00000
     63     -17.4607      2.00000
     64     -17.3329      2.00000
     65     -17.2695      2.00000
     66     -17.1763      2.00000
     67     -17.0885      2.00000
     68     -16.1703      2.00000
     69     -16.1137      2.00000
     70     -15.8204      2.00000
     71     -15.6426      2.00000
     72     -15.4425      2.00000
     73     -15.4418      2.00000
     74     -15.4308      2.00000
     75     -15.3859      2.00000
     76     -15.0880      2.00000
     77     -14.9999      2.00000
     78     -14.9965      2.00000
     79     -14.9848      2.00000
     80     -14.9431      2.00000
     81     -14.9107      2.00000
     82     -14.9018      2.00000
     83     -14.8339      2.00000
     84     -14.7773      2.00000
     85     -14.6858      2.00000
     86     -14.6441      2.00000
     87     -14.4616      2.00000
     88     -14.4032      2.00000
     89     -14.3912      2.00000
     90     -14.3099      2.00000
     91     -14.2926      2.00000
     92     -14.1514      2.00000
     93     -13.8228      2.00000
     94     -13.8181      2.00000
     95     -13.8020      2.00000
     96     -13.7956      2.00000
     97     -13.7899      2.00000
     98     -13.7871      2.00000
     99     -13.7608      2.00000
    100     -13.7408      2.00000
    101     -13.7406      2.00000
    102     -13.7136      2.00000
    103     -13.6370      2.00000
    104     -13.6249      2.00000
    105     -13.4405      2.00000
    106     -13.4023      2.00000
    107     -12.9324      2.00000
    108     -12.7873      2.00000
    109     -12.7212      2.00000
    110     -12.6704      2.00000
    111     -12.6503      2.00000
    112     -12.5964      2.00000
    113     -12.5672      2.00000
    114     -12.4323      2.00000
    115     -12.4235      2.00000
    116     -12.2896      2.00000
    117     -12.2632      2.00000
    118     -12.1710      2.00000
    119     -12.1293      2.00000
    120     -11.9105      2.00000
    121     -11.8342      2.00000
    122     -11.5150      2.00000
    123     -11.4741      2.00000
    124     -11.3998      2.00000
    125     -11.3681      2.00000
    126     -11.2834      2.00000
    127     -11.2556      2.00000
    128     -11.2480      2.00000
    129     -11.2398      2.00000
    130     -11.2319      2.00000
    131     -11.1892      2.00000
    132     -11.1726      2.00000
    133     -11.0231      2.00000
    134     -10.9292      2.00000
    135     -10.8691      2.00000
    136     -10.8104      2.00000
    137     -10.7781      2.00000
    138     -10.7045      2.00000
    139     -10.6515      2.00000
    140     -10.6479      2.00000
    141     -10.4227      2.00000
    142     -10.3814      2.00000
    143     -10.3443      2.00000
    144     -10.2972      2.00000
    145     -10.2826      2.00000
    146     -10.2388      2.00000
    147      -9.6100      2.00000
    148      -9.5922      2.00000
    149      -9.5069      2.00000
    150      -9.4727      2.00000
    151      -9.3803      2.00000
    152      -9.3377      2.00000
    153      -9.2939      2.00000
    154      -9.2551      2.00000
    155      -9.1179      2.00000
    156      -9.0658      2.00000
    157      -9.0593      2.00000
    158      -8.9319      2.00000
    159      -8.9035      2.00000
    160      -8.8565      2.00000
    161      -8.7891      2.00000
    162      -8.7508      2.00000
    163      -8.7153      2.00000
    164      -8.6977      2.00000
    165      -8.6442      2.00000
    166      -8.6412      2.00000
    167      -8.6341      2.00000
    168      -8.5626      2.00000
    169      -8.5025      2.00000
    170      -8.5015      2.00000
    171      -8.4427      2.00000
    172      -8.3638      2.00000
    173      -8.3603      2.00000
    174      -8.3548      2.00000
    175      -8.3094      2.00000
    176      -8.2861      2.00000
    177      -8.2802      2.00000
    178      -8.2041      2.00000
    179      -8.1998      2.00000
    180      -8.1888      2.00000
    181      -8.0870      2.00000
    182      -7.9992      2.00000
    183      -7.9726      2.00000
    184      -7.9097      2.00000
    185      -7.8849      2.00000
    186      -7.8294      2.00000
    187      -7.8034      2.00000
    188      -7.7347      2.00000
    189      -7.6762      2.00000
    190      -7.6040      2.00000
    191      -7.5571      2.00000
    192      -7.5389      2.00000
    193      -7.4950      2.00000
    194      -7.4874      2.00000
    195      -7.4183      2.00000
    196      -7.3875      2.00000
    197      -7.3101      2.00000
    198      -7.2131      2.00000
    199      -7.1589      2.00000
    200      -7.1461      2.00000
    201      -7.1415      2.00000
    202      -7.0039      2.00000
    203      -6.9427      2.00000
    204      -6.8300      2.00000
    205      -6.6598      2.00000
    206      -6.6018      2.00000
    207      -6.5433      2.00000
    208      -6.5168      2.00000
    209      -6.5021      2.00000
    210      -6.4701      2.00000
    211      -6.4225      2.00000
    212      -6.4054      2.00000
    213      -6.3995      2.00000
    214      -6.3166      2.00000
    215      -6.2740      2.00000
    216      -6.2539      2.00000
    217      -6.2185      2.00000
    218      -5.8980      2.00000
    219      -5.8583      2.00000
    220      -5.7077      2.00000
    221      -5.6975      2.00000
    222      -5.6632      2.00000
    223      -5.6372      2.00000
    224      -5.6078      2.00000
    225      -5.5815      2.00000
    226      -5.5566      2.00000
    227      -5.5197      2.00000
    228      -5.4789      2.00000
    229      -5.4527      2.00000
    230      -5.4151      2.00000
    231      -5.3780      2.00000
    232      -5.3323      2.00000
    233      -5.2655      2.00000
    234      -5.2309      2.00000
    235      -5.1751      2.00000
    236      -5.0631      2.00000
    237      -4.9522      2.00000
    238      -4.9154      2.00000
    239      -4.9045      2.00000
    240      -4.8455      2.00000
    241      -4.8304      2.00000
    242      -4.7563      2.00000
    243      -4.7186      2.00000
    244      -4.6627      2.00000
    245      -4.6569      2.00000
    246      -4.6053      2.00000
    247      -4.5735      2.00000
    248      -4.5241      2.00000
    249      -4.4599      2.00000
    250      -4.4504      2.00000
    251      -4.3672      2.00000
    252      -4.3357      2.00000
    253      -4.3111      2.00000
    254      -4.3020      2.00000
    255      -4.2633      2.00000
    256      -4.2560      2.00000
    257      -4.2214      2.00000
    258      -4.1813      2.00000
    259      -4.1519      2.00000
    260      -4.0982      2.00000
    261      -4.0511      2.00000
    262      -4.0410      2.00000
    263      -3.9147      2.00000
    264      -3.9116      2.00000
    265      -3.8201      2.00000
    266      -3.7428      2.00000
    267      -3.5552      2.00000
    268      -3.4775      2.00000
    269      -2.7233      2.00000
    270      -2.7032      2.00000
    271      -2.6354      2.00000
    272      -2.6157      2.00000
    273      -2.5314      2.00000
    274      -2.5309      2.00000
    275      -2.4257      1.99982
    276      -2.4103      1.99907
    277      -2.4009      1.99766
    278      -2.3455      1.86019
    279      -2.3334      1.74350
    280      -2.3057      1.27434
    281      -2.2875      0.87018
    282      -2.2685      0.48293
    283      -1.4401      0.00000
    284      -1.1688      0.00000
    285      -1.0535      0.00000
    286      -0.9544      0.00000
    287       0.2798      0.00000
    288       0.2938      0.00000
    289       0.4802      0.00000
    290       0.5071      0.00000
    291       0.5281      0.00000
    292       0.6467      0.00000
    293       0.7091      0.00000
    294       0.7857      0.00000
    295       1.0500      0.00000
    296       1.1803      0.00000
    297       1.3096      0.00000
    298       1.4025      0.00000
    299       1.4124      0.00000
    300       1.5012      0.00000
    301       1.6249      0.00000
    302       1.6889      0.00000
    303       1.7711      0.00000
    304       1.8785      0.00000
    305       1.9448      0.00000
    306       1.9625      0.00000
    307       2.0516      0.00000
    308       2.1360      0.00000
    309       2.1690      0.00000
    310       2.2534      0.00000
    311       2.2547      0.00000
    312       2.3378      0.00000
    313       2.3940      0.00000
    314       2.4339      0.00000
    315       2.4988      0.00000
    316       2.5434      0.00000
    317       2.5676      0.00000
    318       2.6333      0.00000
    319       2.6847      0.00000
    320       2.7185      0.00000
    321       2.7670      0.00000
    322       2.7700      0.00000
    323       2.8151      0.00000
    324       2.8576      0.00000
    325       2.8851      0.00000
    326       2.9313      0.00000
    327       2.9512      0.00000
    328       3.0191      0.00000
    329       3.0752      0.00000
    330       3.1181      0.00000
    331       3.1494      0.00000
    332       3.2022      0.00000
    333       3.2206      0.00000
    334       3.2371      0.00000
    335       3.3052      0.00000
    336       3.3273      0.00000
    337       3.3447      0.00000
    338       3.3930      0.00000
    339       3.4604      0.00000
    340       3.4821      0.00000
    341       3.5180      0.00000
    342       3.5347      0.00000
    343       3.5732      0.00000
    344       3.6096      0.00000
    345       3.6185      0.00000
    346       3.6364      0.00000
    347       3.6790      0.00000
    348       3.7269      0.00000
    349       3.7816      0.00000
    350       3.8939      0.00000
    351       3.9283      0.00000
    352       3.9454      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.669  -0.294   0.000  -0.007   0.001   0.000  -0.007   0.001
 -0.294  -1.865   0.000  -0.010   0.001   0.000  -0.010   0.001
  0.000   0.000 -17.288  -0.000  -0.000 -17.023  -0.000  -0.000
 -0.007  -0.010  -0.000 -17.299  -0.007  -0.000 -17.033  -0.006
  0.001   0.001  -0.000  -0.007 -17.297  -0.000  -0.006 -17.032
  0.000   0.000 -17.023  -0.000  -0.000 -16.755  -0.000  -0.000
 -0.007  -0.010  -0.000 -17.033  -0.006  -0.000 -16.765  -0.006
  0.001   0.001  -0.000  -0.006 -17.032  -0.000  -0.006 -16.763
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.000  -0.000  -0.009   0.000   0.000  -0.008   0.000   0.000
 -0.003  -0.001  -0.000  -0.011  -0.001  -0.000  -0.010  -0.001
 -0.005  -0.001   0.000   0.001  -0.009   0.000   0.001  -0.008
 -0.004  -0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.150   0.025   0.000   0.153  -0.025   0.000   0.000   0.002   0.004   0.003
 -0.003   0.278   0.000   0.300  -0.014   0.000  -0.215   0.001   0.000   0.000  -0.003  -0.024  -0.013
  0.000   0.000   4.219   0.000   0.000  -2.157   0.000   0.000  -0.023   0.076   0.000   0.000   0.000
 -0.150   0.300   0.000   3.342  -0.825   0.000  -1.414   0.735   0.000   0.000   0.092  -0.048  -0.034
  0.025  -0.014   0.000  -0.825   3.290   0.000   0.735  -1.341   0.000   0.000  -0.027   0.007   0.029
  0.000   0.000  -2.157   0.000   0.000   2.110   0.000   0.000   0.018  -0.055   0.000   0.000   0.000
  0.153  -0.215   0.000  -1.414   0.735   0.000   1.494  -0.649   0.000   0.000  -0.064   0.040   0.031
 -0.025   0.001   0.000   0.735  -1.341   0.000  -0.649   1.402   0.000   0.000   0.025   0.007  -0.028
  0.000   0.000  -0.023   0.000   0.000   0.018   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.076   0.000   0.000  -0.055   0.000   0.000  -0.004   0.013   0.000   0.000   0.000
  0.002  -0.003   0.000   0.092  -0.027   0.000  -0.064   0.025   0.000   0.000   0.006  -0.002  -0.000
  0.004  -0.024   0.000  -0.048   0.007   0.000   0.040   0.007   0.000   0.000  -0.002   0.005  -0.000
  0.003  -0.013   0.000  -0.034   0.029   0.000   0.031  -0.028   0.000   0.000  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193640
  Edisp (eV):   -9.21870

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  106777.32541106243.01677************    -0.00000     0.00000   258.01767
  Hartree115832.56967115661.65488************    -0.00000    -0.00000   235.03164
  E(xc)   -2502.57528 -2504.94925 -2502.08446    -0.00000     0.00000     1.07550
  Local  ************************215029.06221     0.00000     0.00000  -477.79688
  n-local  -662.50663  -666.64218  -675.31635    -0.00000    -0.00000    -5.65317
  augment   148.24438   159.45437   160.88811    -0.00000     0.00000    -1.18187
  Kinetic 10130.17691 10293.70397 10270.53828    -0.00000    -0.00000   -13.03362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.84216   -10.06074    -7.55087    -0.00000     0.00000    -0.04529
  -------------------------------------------------------------------------------------
  Total       5.34031    11.97684     6.55475     0.00000     0.00000    -3.58603
  in kB       2.32220     5.20804     2.85028     0.00000     0.00000    -1.55936
  external pressure =        3.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.123E+03 0.161E-11 0.711E+03   -.122E+03 -.293E-13 -.715E+03   -.541E+00 0.000E+00 0.369E+01   -.154E+00 -.788E-13 0.243E+00
   -.851E+02 0.283E-13 0.567E+02   0.856E+02 0.180E-13 -.594E+02   -.496E+00 0.000E+00 0.274E+01   -.744E-03 -.148E-12 -.120E-01
   0.672E+02 -.654E+02 0.639E+02   -.674E+02 0.651E+02 -.679E+02   -.419E-01 0.241E+00 0.394E+01   -.263E-01 0.106E+00 -.608E-01
   0.672E+02 0.654E+02 0.639E+02   -.674E+02 -.651E+02 -.679E+02   -.419E-01 -.241E+00 0.394E+01   -.263E-01 -.106E+00 -.608E-01
   -.785E+02 0.261E-11 0.728E+02   0.787E+02 0.169E-13 -.753E+02   -.248E+00 0.000E+00 0.265E+01   0.281E-02 0.780E-13 -.877E-03
   0.820E+02 -.205E-11 0.689E+03   -.819E+02 -.249E-13 -.694E+03   -.192E+00 0.000E+00 0.417E+01   0.133E+00 0.200E-12 -.213E+00
   -.575E+02 -.804E+02 0.709E+03   0.574E+02 0.802E+02 -.714E+03   -.112E+00 0.392E+00 0.404E+01   0.236E+00 -.184E+00 0.442E-01
   -.575E+02 0.804E+02 0.709E+03   0.574E+02 -.802E+02 -.714E+03   -.112E+00 -.392E+00 0.404E+01   0.236E+00 0.184E+00 0.442E-01
   0.239E+01 -.116E+01 0.908E+02   -.220E+01 0.795E+00 -.927E+02   -.196E+00 0.306E+00 0.165E+01   -.686E-02 0.302E-01 0.344E-01
   0.239E+01 0.116E+01 0.908E+02   -.220E+01 -.795E+00 -.927E+02   -.196E+00 -.306E+00 0.165E+01   -.686E-02 -.302E-01 0.344E-01
   0.158E+01 0.757E+01 -.254E+03   -.133E+01 -.716E+01 0.253E+03   -.323E+00 -.324E+00 0.112E+01   -.305E-02 0.301E-01 -.643E-02
   0.158E+01 -.757E+01 -.254E+03   -.133E+01 0.716E+01 0.253E+03   -.323E+00 0.324E+00 0.112E+01   -.305E-02 -.301E-01 -.643E-02
   0.121E+02 0.199E-12 -.288E+03   -.131E+02 0.569E-14 0.286E+03   0.100E+01 0.000E+00 0.250E+01   -.158E-01 -.993E-14 0.116E-01
   0.241E+02 0.967E-12 -.293E+03   -.243E+02 -.538E-14 0.292E+03   0.153E+00 0.000E+00 0.166E+01   0.141E-01 0.123E-13 -.156E-01
   0.532E+01 -.110E+02 -.252E+03   -.553E+01 0.103E+02 0.251E+03   0.157E+00 0.771E+00 0.145E+01   0.243E-02 0.316E-01 0.257E-02
   0.532E+01 0.110E+02 -.252E+03   -.553E+01 -.103E+02 0.251E+03   0.157E+00 -.771E+00 0.145E+01   0.243E-02 -.316E-01 0.257E-02
   0.205E+01 0.598E+01 -.427E+03   -.102E+01 -.589E+01 0.420E+03   -.819E+00 -.306E-01 0.662E+01   -.235E-01 0.683E-01 0.152E-01
   0.205E+01 -.598E+01 -.427E+03   -.102E+01 0.589E+01 0.420E+03   -.819E+00 0.306E-01 0.662E+01   -.235E-01 -.683E-01 0.152E-01
   0.457E+00 -.735E+01 -.431E+03   0.975E+00 0.793E+01 0.424E+03   -.149E+01 -.781E+00 0.772E+01   0.196E-01 0.714E-01 -.384E-01
   0.457E+00 0.735E+01 -.431E+03   0.975E+00 -.793E+01 0.424E+03   -.149E+01 0.781E+00 0.772E+01   0.196E-01 -.714E-01 -.384E-01
   0.912E+01 0.425E+01 0.793E+03   -.954E+01 -.533E+01 -.798E+03   0.339E+00 0.762E+00 0.482E+01   0.154E-01 -.415E-01 0.186E+00
   0.912E+01 -.425E+01 0.793E+03   -.954E+01 0.533E+01 -.798E+03   0.339E+00 -.762E+00 0.482E+01   0.154E-01 0.415E-01 0.186E+00
   -.375E+01 0.161E+02 0.773E+03   0.202E+01 -.161E+02 -.776E+03   0.193E+01 -.379E-02 0.250E+01   -.109E-01 -.115E+00 -.179E+00
   -.375E+01 -.161E+02 0.773E+03   0.202E+01 0.161E+02 -.776E+03   0.193E+01 0.379E-02 0.250E+01   -.109E-01 0.115E+00 -.179E+00
   0.811E+02 0.170E-11 0.162E+02   -.814E+02 0.342E-13 -.168E+02   0.295E+00 0.000E+00 0.629E+00   0.204E-01 0.800E-13 0.108E-01
   -.759E+02 0.196E-11 -.489E+03   0.761E+02 0.205E-14 0.489E+03   -.336E-01 0.000E+00 0.755E+00   -.192E-01 0.328E-12 -.263E-01
   -.442E+02 -.915E+02 -.201E+03   0.445E+02 0.917E+02 0.200E+03   -.302E+00 -.342E+00 0.988E+00   0.275E-01 0.516E-01 -.215E-01
   -.442E+02 0.915E+02 -.201E+03   0.445E+02 -.917E+02 0.200E+03   -.302E+00 0.342E+00 0.988E+00   0.275E-01 -.516E-01 -.215E-01
   -.135E+02 0.204E-11 0.386E+03   0.141E+02 0.240E-13 -.388E+03   -.672E+00 0.000E+00 0.203E+01   -.653E-01 0.137E-12 -.541E-01
   0.524E+02 -.164E-12 0.816E+03   -.531E+02 -.249E-13 -.818E+03   0.661E+00 0.000E+00 0.172E+01   0.563E-01 -.267E-13 -.655E-03
   0.157E+02 -.878E+02 0.547E+03   -.160E+02 0.877E+02 -.548E+03   0.197E+00 0.328E+00 0.153E+01   -.719E-01 -.992E-01 0.132E-01
   0.157E+02 0.878E+02 0.547E+03   -.160E+02 -.877E+02 -.548E+03   0.197E+00 -.328E+00 0.153E+01   -.719E-01 0.992E-01 0.132E-01
   -.629E+02 -.225E+03 -.710E+03   0.681E+02 0.259E+03 0.729E+03   -.509E+01 -.332E+02 -.183E+02   0.237E-01 0.866E-01 -.138E-01
   -.629E+02 0.225E+03 -.710E+03   0.681E+02 -.259E+03 0.729E+03   -.509E+01 0.332E+02 -.183E+02   0.237E-01 -.866E-01 -.138E-01
   -.659E+02 0.233E+03 -.677E+03   0.712E+02 -.268E+03 0.692E+03   -.515E+01 0.345E+02 -.153E+02   -.232E-01 0.810E-01 -.394E-02
   -.659E+02 -.233E+03 -.677E+03   0.712E+02 0.268E+03 0.692E+03   -.515E+01 -.345E+02 -.153E+02   -.232E-01 -.810E-01 -.394E-02
   0.256E+03 -.224E+02 -.471E+03   -.297E+03 0.302E+02 0.467E+03   0.405E+02 -.794E+01 0.415E+01   -.132E-01 0.743E-01 0.166E-01
   0.256E+03 0.224E+02 -.471E+03   -.297E+03 -.302E+02 0.467E+03   0.405E+02 0.794E+01 0.415E+01   -.132E-01 -.743E-01 0.166E-01
   -.949E+02 -.175E+03 -.662E+03   0.114E+03 0.202E+03 0.676E+03   -.192E+02 -.279E+02 -.135E+02   -.406E-01 0.512E-01 0.357E-01
   -.949E+02 0.175E+03 -.662E+03   0.114E+03 -.202E+03 0.676E+03   -.192E+02 0.279E+02 -.135E+02   -.406E-01 -.512E-01 0.357E-01
   -.910E+02 0.172E+03 -.637E+03   0.110E+03 -.202E+03 0.649E+03   -.190E+02 0.302E+02 -.121E+02   0.330E-01 0.516E-01 -.554E-01
   -.910E+02 -.172E+03 -.637E+03   0.110E+03 0.202E+03 0.649E+03   -.190E+02 -.302E+02 -.121E+02   0.330E-01 -.516E-01 -.554E-01
   0.239E+03 0.191E+02 -.513E+03   -.277E+03 -.276E+02 0.513E+03   0.385E+02 0.841E+01 0.364E+00   0.694E-02 0.782E-01 -.487E-01
   0.239E+03 -.191E+02 -.513E+03   -.277E+03 0.276E+02 0.513E+03   0.385E+02 -.841E+01 0.364E+00   0.694E-02 -.782E-01 -.487E-01
   -.703E+02 -.356E+02 0.957E+02   0.841E+02 0.386E+02 -.146E+03   -.138E+02 -.323E+01 0.506E+02   -.102E-01 0.580E-01 0.136E-01
   -.703E+02 0.356E+02 0.957E+02   0.841E+02 -.386E+02 -.146E+03   -.138E+02 0.323E+01 0.506E+02   -.102E-01 -.580E-01 0.136E-01
   -.451E+02 -.184E+01 0.125E+03   0.559E+02 0.308E+01 -.179E+03   -.105E+02 -.125E+01 0.533E+02   0.151E-01 0.633E-01 -.225E-01
   -.451E+02 0.184E+01 0.125E+03   0.559E+02 -.308E+01 -.179E+03   -.105E+02 0.125E+01 0.533E+02   0.151E-01 -.633E-01 -.225E-01
   0.782E+02 -.616E-12 -.652E+03   -.511E+02 0.320E-14 0.662E+03   -.273E+02 0.000E+00 -.103E+02   -.299E-01 0.106E-12 -.118E+00
   -.292E+01 0.772E+02 -.218E+02   0.465E+01 -.402E+02 0.252E+02   -.145E+01 -.368E+02 -.340E+01   -.282E-01 0.603E-01 0.250E-01
   -.292E+01 -.772E+02 -.218E+02   0.465E+01 0.402E+02 0.252E+02   -.145E+01 0.368E+02 -.340E+01   -.282E-01 -.603E-01 0.250E-01
   -.104E+03 -.399E+02 -.811E+03   0.123E+03 0.276E+02 0.839E+03   -.197E+02 0.125E+02 -.275E+02   0.248E-02 0.714E-01 -.547E-04
   -.104E+03 0.399E+02 -.811E+03   0.123E+03 -.276E+02 0.839E+03   -.197E+02 -.125E+02 -.275E+02   0.248E-02 -.714E-01 -.547E-04
   -.709E+02 0.205E+02 -.786E+03   0.736E+02 -.733E+00 0.813E+03   -.289E+01 -.200E+02 -.271E+02   -.525E-02 0.760E-01 -.726E-02
   -.709E+02 -.205E+02 -.786E+03   0.736E+02 0.733E+00 0.813E+03   -.289E+01 0.200E+02 -.271E+02   -.525E-02 -.760E-01 -.726E-02
   0.201E+02 0.369E+02 0.183E+02   -.430E+02 -.175E+02 -.390E+02   0.229E+02 -.193E+02 0.206E+02   0.150E-01 0.567E-01 0.281E-01
   0.201E+02 -.369E+02 0.183E+02   -.430E+02 0.175E+02 -.390E+02   0.229E+02 0.193E+02 0.206E+02   0.150E-01 -.567E-01 0.281E-01
   -.116E+02 0.930E-12 0.637E+03   -.195E+02 0.179E-14 -.673E+03   0.314E+02 0.000E+00 0.356E+02   0.929E-01 -.221E-12 0.650E-01
   0.834E+02 -.231E+03 0.988E+03   -.103E+03 0.271E+03 -.101E+04   0.196E+02 -.393E+02 0.238E+02   0.122E+00 -.257E+00 0.481E-01
   0.834E+02 0.231E+03 0.988E+03   -.103E+03 -.271E+03 -.101E+04   0.196E+02 0.393E+02 0.238E+02   0.122E+00 0.257E+00 0.481E-01
   0.100E+03 0.277E+03 0.874E+03   -.123E+03 -.319E+03 -.882E+03   0.227E+02 0.428E+02 0.763E+01   -.146E+00 -.259E+00 0.427E-01
   0.100E+03 -.277E+03 0.874E+03   -.123E+03 0.319E+03 -.882E+03   0.227E+02 -.428E+02 0.763E+01   -.146E+00 0.259E+00 0.427E-01
   -.240E+03 0.851E+01 0.980E+03   0.284E+03 -.121E+02 -.100E+04   -.446E+02 0.388E+01 0.206E+02   0.263E+00 -.113E+00 -.132E-01
   -.240E+03 -.851E+01 0.980E+03   0.284E+03 0.121E+02 -.100E+04   -.446E+02 -.388E+01 0.206E+02   0.263E+00 0.113E+00 -.132E-01
   0.163E+03 -.178E+03 0.988E+03   -.188E+03 0.214E+03 -.101E+04   0.247E+02 -.364E+02 0.235E+02   -.139E+00 0.253E-01 -.216E-01
   0.163E+03 0.178E+03 0.988E+03   -.188E+03 -.214E+03 -.101E+04   0.247E+02 0.364E+02 0.235E+02   -.139E+00 -.253E-01 -.216E-01
   0.738E+02 0.230E+03 0.101E+04   -.854E+02 -.270E+03 -.104E+04   0.114E+02 0.399E+02 0.274E+02   0.627E-01 0.242E-01 0.761E-01
   0.738E+02 -.230E+03 0.101E+04   -.854E+02 0.270E+03 -.104E+04   0.114E+02 -.399E+02 0.274E+02   0.627E-01 -.242E-01 0.761E-01
   -.245E+03 0.211E+02 0.844E+03   0.287E+03 -.175E+02 -.856E+03   -.417E+02 -.335E+01 0.117E+02   -.284E+00 -.159E+00 -.161E-02
   -.245E+03 -.211E+02 0.844E+03   0.287E+03 0.175E+02 -.856E+03   -.417E+02 0.335E+01 0.117E+02   -.284E+00 0.159E+00 -.161E-02
   -.441E+01 -.926E+02 0.297E+03   0.906E+01 0.107E+03 -.267E+03   -.474E+01 -.142E+02 -.298E+02   0.178E-01 -.329E-01 0.256E+00
   -.441E+01 0.926E+02 0.297E+03   0.906E+01 -.107E+03 -.267E+03   -.474E+01 0.142E+02 -.298E+02   0.178E-01 0.329E-01 0.256E+00
   0.106E+03 0.557E+02 0.287E+03   -.119E+03 -.589E+02 -.249E+03   0.129E+02 0.333E+01 -.376E+02   0.650E-01 -.826E-01 -.208E+00
   0.106E+03 -.557E+02 0.287E+03   -.119E+03 0.589E+02 -.249E+03   0.129E+02 -.333E+01 -.376E+02   0.650E-01 0.826E-01 -.208E+00
   0.403E+01 -.256E-11 -.908E+03   -.348E+02 0.151E-14 0.890E+03   0.307E+02 0.000E+00 0.181E+02   0.748E-01 0.189E-12 -.738E-03
   0.639E+02 0.113E-11 -.721E+03   -.435E+02 0.238E-13 0.704E+03   -.205E+02 0.000E+00 0.170E+02   0.146E-01 -.307E-13 0.106E+00
   -.145E+02 -.906E-12 -.897E+03   -.170E+02 0.122E-13 0.879E+03   0.314E+02 0.000E+00 0.177E+02   -.749E-01 -.147E-14 0.153E-01
   -.204E+02 0.377E+02 0.389E+03   0.231E+01 -.107E+02 -.397E+03   0.180E+02 -.267E+02 0.858E+01   0.582E-01 -.987E-01 0.401E-01
   -.204E+02 -.377E+02 0.389E+03   0.231E+01 0.107E+02 -.397E+03   0.180E+02 0.267E+02 0.858E+01   0.582E-01 0.987E-01 0.401E-01
   0.716E+01 0.230E+02 -.899E+03   0.133E+02 -.526E+02 0.900E+03   -.206E+02 0.293E+02 -.102E+01   0.340E-01 0.142E+00 0.154E-03
   0.716E+01 -.230E+02 -.899E+03   0.133E+02 0.526E+02 0.900E+03   -.206E+02 -.293E+02 -.102E+01   0.340E-01 -.142E+00 0.154E-03
   0.170E+01 -.101E+02 -.899E+03   0.156E+02 0.395E+02 0.901E+03   -.174E+02 -.289E+02 -.289E+01   -.467E-01 0.129E+00 0.470E-02
   0.170E+01 0.101E+02 -.899E+03   0.156E+02 -.395E+02 0.901E+03   -.174E+02 0.289E+02 -.289E+01   -.467E-01 -.129E+00 0.470E-02
   -.468E+02 0.409E+02 0.400E+03   0.470E+02 -.160E+02 -.384E+03   -.555E-01 -.248E+02 -.164E+02   -.127E+00 -.118E+00 0.113E-01
   -.468E+02 -.409E+02 0.400E+03   0.470E+02 0.160E+02 -.384E+03   -.555E-01 0.248E+02 -.164E+02   -.127E+00 0.118E+00 0.113E-01
   0.861E+02 0.283E-12 -.223E+03   -.723E+02 0.169E-13 0.222E+03   -.140E+02 0.000E+00 0.531E+00   0.222E-02 0.240E-12 0.124E-01
   0.261E+02 0.205E-12 -.102E+02   -.266E+02 -.215E-14 0.403E+01   0.586E+00 0.000E+00 0.613E+01   -.124E-02 0.133E-13 -.121E-01
   0.853E+02 0.158E-12 -.143E+03   -.929E+02 -.348E-14 0.146E+03   0.761E+01 0.000E+00 -.311E+01   -.111E-01 0.250E-13 -.120E-01
   0.347E+02 0.379E+02 0.561E+02   -.390E+02 -.403E+02 -.602E+02   0.417E+01 0.220E+01 0.402E+01   -.792E-02 0.103E-01 0.427E-02
   0.347E+02 -.379E+02 0.561E+02   -.390E+02 0.403E+02 -.602E+02   0.417E+01 -.220E+01 0.402E+01   -.792E-02 -.103E-01 0.427E-02
   -.310E+02 0.794E+02 -.550E+02   0.345E+02 -.858E+02 0.591E+02   -.349E+01 0.633E+01 -.412E+01   -.314E-02 0.790E-02 0.264E-02
   -.310E+02 -.794E+02 -.550E+02   0.345E+02 0.858E+02 0.591E+02   -.349E+01 -.633E+01 -.412E+01   -.314E-02 -.790E-02 0.264E-02
   -.401E+02 -.255E+02 -.506E+02   0.428E+02 0.264E+02 0.460E+02   -.274E+01 -.910E+00 0.474E+01   0.274E-02 0.995E-02 -.165E-02
   -.401E+02 0.255E+02 -.506E+02   0.428E+02 -.264E+02 0.460E+02   -.274E+01 0.910E+00 0.474E+01   0.274E-02 -.995E-02 -.165E-02
   0.298E+02 -.441E+02 -.119E+03   -.359E+02 0.482E+02 0.118E+03   0.624E+01 -.425E+01 0.958E+00   -.324E-02 0.102E-01 0.111E-02
   0.298E+02 0.441E+02 -.119E+03   -.359E+02 -.482E+02 0.118E+03   0.624E+01 0.425E+01 0.958E+00   -.324E-02 -.102E-01 0.111E-02
   -.653E+02 0.356E+02 -.637E+02   0.712E+02 -.384E+02 0.594E+02   -.612E+01 0.258E+01 0.442E+01   -.194E-02 0.101E-01 -.301E-02
   -.653E+02 -.356E+02 -.637E+02   0.712E+02 0.384E+02 0.594E+02   -.612E+01 -.258E+01 0.442E+01   -.194E-02 -.101E-01 -.301E-02
   0.274E+02 0.457E+02 -.103E+03   -.329E+02 -.501E+02 0.102E+03   0.573E+01 0.455E+01 0.176E+01   0.191E-02 0.982E-02 -.334E-02
   0.274E+02 -.457E+02 -.103E+03   -.329E+02 0.501E+02 0.102E+03   0.573E+01 -.455E+01 0.176E+01   0.191E-02 -.982E-02 -.334E-02
   -.375E+01 0.792E+02 0.133E+02   0.507E+01 -.870E+02 -.143E+02   -.124E+01 0.767E+01 0.103E+01   0.278E-02 0.738E-02 0.555E-02
   -.375E+01 -.792E+02 0.133E+02   0.507E+01 0.870E+02 -.143E+02   -.124E+01 -.767E+01 0.103E+01   0.278E-02 -.738E-02 0.555E-02
   -.341E+02 -.221E+02 -.693E+02   0.389E+02 0.246E+02 0.756E+02   -.475E+01 -.252E+01 -.638E+01   0.207E-02 0.102E-01 -.490E-03
   -.341E+02 0.221E+02 -.693E+02   0.389E+02 -.246E+02 0.756E+02   -.475E+01 0.252E+01 -.638E+01   0.207E-02 -.102E-01 -.490E-03
   0.136E+02 -.113E-12 -.399E+01   -.157E+02 -.122E-14 0.122E+02   0.199E+01 0.000E+00 -.794E+01   0.106E-01 -.211E-13 0.868E-02
   -.823E+02 0.637E-13 0.117E+03   0.903E+02 0.101E-14 -.118E+03   -.810E+01 0.000E+00 0.104E+01   0.782E-02 -.356E-13 0.670E-02
   -.892E+01 -.262E-12 -.230E+03   0.959E+01 -.149E-14 0.239E+03   -.571E+00 0.000E+00 -.846E+01   0.936E-02 0.141E-13 0.729E-02
   -.809E+02 -.255E-12 -.113E+03   0.878E+02 -.737E-15 0.110E+03   -.704E+01 0.000E+00 0.366E+01   0.583E-02 0.364E-13 -.177E-02
   0.638E+01 0.255E-12 -.988E+02   -.488E+01 0.108E-14 0.102E+03   -.163E+01 0.000E+00 -.363E+01   0.159E-02 0.197E-13 0.724E-02
   -.128E+02 0.570E-12 -.229E+03   0.137E+02 0.256E-15 0.238E+03   -.775E+00 0.000E+00 -.853E+01   -.981E-02 0.108E-13 -.517E-02
   0.786E+02 0.149E-12 -.178E+03   -.849E+02 0.416E-15 0.183E+03   0.634E+01 0.000E+00 -.494E+01   0.148E-01 -.155E-13 0.547E-02
   -.865E+02 -.158E-12 -.108E+03   0.935E+02 -.146E-14 0.105E+03   -.714E+01 0.000E+00 0.361E+01   -.537E-02 0.578E-15 0.198E-02
   -.609E+02 0.192E+02 -.112E+02   0.669E+02 -.204E+02 0.169E+02   -.593E+01 0.122E+01 -.559E+01   0.869E-02 -.119E-01 0.332E-03
   -.609E+02 -.192E+02 -.112E+02   0.669E+02 0.204E+02 0.169E+02   -.593E+01 -.122E+01 -.559E+01   0.869E-02 0.119E-01 0.332E-03
   0.221E+01 0.595E+02 0.126E+03   -.277E+01 -.654E+02 -.131E+03   0.518E+00 0.583E+01 0.425E+01   0.105E-01 -.159E-01 0.363E-02
   0.221E+01 -.595E+02 0.126E+03   -.277E+01 0.654E+02 -.131E+03   0.518E+00 -.583E+01 0.425E+01   0.105E-01 0.159E-01 0.363E-02
   0.828E+02 -.103E+02 -.169E+03   -.903E+02 0.110E+02 0.171E+03   0.769E+01 -.562E+00 -.219E+01   0.117E-01 0.169E-01 -.239E-02
   0.828E+02 0.103E+02 -.169E+03   -.903E+02 -.110E+02 0.171E+03   0.769E+01 0.562E+00 -.219E+01   0.117E-01 -.169E-01 -.239E-02
   -.268E+02 -.687E+02 -.152E+03   0.298E+02 0.754E+02 0.152E+03   -.321E+01 -.675E+01 0.680E-01   0.294E-02 0.141E-01 -.813E-03
   -.268E+02 0.687E+02 -.152E+03   0.298E+02 -.754E+02 0.152E+03   -.321E+01 0.675E+01 0.680E-01   0.294E-02 -.141E-01 -.813E-03
   0.809E+02 0.190E+02 -.159E+03   -.888E+02 -.205E+02 0.160E+03   0.797E+01 0.122E+01 -.110E+01   -.112E-01 0.142E-01 0.220E-02
   0.809E+02 -.190E+02 -.159E+03   -.888E+02 0.205E+02 0.160E+03   0.797E+01 -.122E+01 -.110E+01   -.112E-01 -.142E-01 0.220E-02
   -.354E+02 0.688E+02 -.156E+03   0.394E+02 -.757E+02 0.157E+03   -.395E+01 0.643E+01 -.552E+00   -.574E-02 0.139E-01 0.268E-02
   -.354E+02 -.688E+02 -.156E+03   0.394E+02 0.757E+02 0.157E+03   -.395E+01 -.643E+01 -.552E+00   -.574E-02 -.139E-01 0.268E-02
   -.214E+02 0.880E+02 0.765E+02   0.229E+02 -.960E+02 -.764E+02   -.143E+01 0.799E+01 -.135E+00   -.165E-01 -.138E-01 -.186E-02
   -.214E+02 -.880E+02 0.765E+02   0.229E+02 0.960E+02 -.764E+02   -.143E+01 -.799E+01 -.135E+00   -.165E-01 0.138E-01 -.186E-02
   0.533E+01 0.625E+00 0.130E+03   -.765E+01 0.883E-01 -.135E+03   0.243E+01 -.761E+00 0.443E+01   -.462E-01 -.268E-01 -.139E-01
   0.533E+01 -.625E+00 0.130E+03   -.765E+01 -.883E-01 -.135E+03   0.243E+01 0.761E+00 0.443E+01   -.462E-01 0.268E-01 -.139E-01
   -.102E+02 0.164E-12 0.306E+02   0.120E+02 -.111E-15 -.332E+02   -.162E+01 0.000E+00 0.281E+01   -.330E-02 0.413E-13 -.287E-02
   0.831E+02 -.145E-12 -.311E+02   -.912E+02 0.722E-14 0.305E+02   0.803E+01 0.000E+00 0.847E+00   0.386E-02 0.282E-13 -.148E-02
 -----------------------------------------------------------------------------------------------
   -.302E+01 0.591E-10 -.261E+03   0.156E-12 0.194E-12 -.409E-12   0.304E+01 0.000E+00 0.261E+03   -.348E-02 0.595E-12 0.398E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.93333      8.02780      2.28112         0.153520      0.000000     -0.233840
      4.92000      8.02780      5.15007        -0.050245      0.000000      0.167417
      5.49481     12.91698      4.72174        -0.112126      0.074221     -0.104716
      5.49481      3.13862      4.72174        -0.112126     -0.074221     -0.104716
      0.28949      0.00000      5.05620        -0.060624      0.000000      0.130746
      3.67240      0.00000      2.42559         0.047187      0.000000     -0.251615
      2.76347      5.16597      2.51637        -0.036236     -0.077656     -0.183726
      2.76347     10.88963      2.51637        -0.036236      0.077656     -0.183726
      9.04948     11.90389      3.68117        -0.019478     -0.016405     -0.128510
      9.04948      4.15171      3.68117        -0.019478      0.016405     -0.128510
      1.15494     11.75883      8.59522        -0.079970      0.063022     -0.126347
      1.15494      4.29677      8.59522        -0.079970     -0.063022     -0.126347
      8.27234      0.00000      8.90167        -0.033418      0.000000      0.036367
      3.43291      8.02780      8.92016         0.013699      0.000000     -0.002591
      6.02766     12.39260      8.60363        -0.054922      0.055257     -0.227253
      6.02766      3.66300      8.60363        -0.054922     -0.055257     -0.227253
      8.48697     13.40254      7.13410         0.216628      0.135323     -0.615527
      8.48697      2.65306      7.13410         0.216628     -0.135323     -0.615527
      3.72939     10.72720      7.19434        -0.029503     -0.144574      0.614375
      3.72939      5.32840      7.19434        -0.029503      0.144574      0.614375
      9.43685      5.36939      0.93194        -0.070631     -0.352168     -0.176470
      9.43685     10.68621      0.93194        -0.070631      0.352168     -0.176470
      4.67059      2.82264      1.09877         0.190329     -0.097041      0.132455
      4.67059     13.23296      1.09877         0.190329      0.097041      0.132455
      1.55692      8.02780      5.20166         0.087631      0.000000      0.000167
      7.75102      8.02780      7.33008         0.100594      0.000000      0.140441
      2.77632     14.20280      6.02106         0.026041     -0.070795      0.070982
      2.77632      1.85280      6.02106         0.026041      0.070795      0.070982
      6.87016      0.00000      3.86787        -0.143289      0.000000      0.172942
      0.61395      0.00000      2.18865         0.005178      0.000000     -0.021553
      5.71097      6.04900      3.08368        -0.146414      0.044010     -0.025269
      5.71097     10.00660      3.08368        -0.146414     -0.044010     -0.025269
      4.27132     11.89594      7.96371         0.140097      0.206781      0.205262
      4.27132      4.15966      7.96371         0.140097     -0.206781      0.205262
      8.98756     12.17240      7.84510         0.148052     -0.174511      0.220102
      8.98756      3.88320      7.84510         0.148052      0.174511      0.220102
      7.00568     13.42493      7.30314        -0.168205     -0.043239      0.151965
      7.00568      2.63067      7.30314        -0.168205      0.043239      0.151965
      9.06788     14.59231      7.87194        -0.038567     -0.048828      0.279805
      9.06788      1.46329      7.87194        -0.038567      0.048828      0.279805
      4.31655      9.48349      7.83912        -0.164834      0.102803      0.046392
      4.31655      6.57211      7.83912        -0.164834     -0.102803      0.046392
      2.25165     10.72033      7.42957        -0.021828     -0.001266      0.109272
      2.25165      5.33527      7.42957        -0.021828      0.001266      0.109272
      8.86938     13.47891      5.74868         0.007432     -0.132839      0.140391
      8.86938      2.57669      5.74868         0.007432      0.132839      0.140391
      4.02833     10.76537      5.79986         0.259672      0.041674     -0.716766
      4.02833      5.29023      5.79986         0.259672     -0.041674     -0.716766
      1.61903      8.02780      8.10440        -0.250815      0.000000      0.027609
      7.59097     10.90602      5.02854         0.272441      0.267384      0.096643
      7.59097      5.14958      5.02854         0.272441     -0.267384      0.096643
      1.91346     13.58396      8.72186        -0.093878      0.271644     -0.196522
      1.91346      2.47164      8.72186        -0.093878     -0.271644     -0.196522
      6.75567     10.56086      8.69686        -0.221200     -0.174339      0.072970
      6.75567      5.49474      8.69686        -0.221200      0.174339      0.072970
      0.76165     10.98930      5.05541         0.026492      0.152588     -0.111919
      0.76165      5.06630      5.05541         0.026492     -0.152588     -0.111919
      2.85037      8.02780      2.34801         0.329333      0.000000     -0.272163
      4.05930      4.00904      0.49442        -0.099041      0.323470     -0.259895
      4.05930     12.04656      0.49442        -0.099041     -0.323470     -0.259895
      8.74242      4.06178      0.79703         0.261757      0.479994      0.004302
      8.74242     11.99382      0.79703         0.261757     -0.479994      0.004302
      1.21739      5.26128      0.41963        -0.425612      0.155375     -0.011588
      1.21739     10.79432      0.41963        -0.425612     -0.155375     -0.011588
      8.68648      6.48313      0.33216         0.181421     -0.393080     -0.031108
      8.68648      9.57247      0.33216         0.181421      0.393080     -0.031108
      4.30389      1.59327      0.37991        -0.059764     -0.164328     -0.242197
      4.30389     14.46233      0.37991        -0.059764      0.164328     -0.242197
      6.16337      2.96134      1.05492         0.203192      0.021675     -0.058158
      6.16337     13.09426      1.05492         0.203192     -0.021675     -0.058158
      9.53255      5.65402      2.46718        -0.087885     -0.105130      0.323898
      9.53255     10.40158      2.46718        -0.087885      0.105130      0.323898
      4.23032      2.70133      2.53682        -0.120482      0.023380      0.510908
      4.23032     13.35427      2.53682        -0.120482     -0.023380      0.510908
      5.18208      8.02780     10.09112         0.074954      0.000000     -0.257567
      6.37270      0.00000      8.54236        -0.068479      0.000000      0.380695
      0.45111      0.00000     10.10445        -0.152613      0.000000     -0.487630
      0.91045      2.71658      3.44507        -0.043994      0.235586     -0.036634
      0.91045     13.33902      3.44507        -0.043994     -0.235586     -0.036634
      5.78188     13.39645     10.34095        -0.076492     -0.112304     -0.249446
      5.78188      2.65915     10.34095        -0.076492      0.112304     -0.249446
      0.73922     10.62315     10.17982        -0.164900      0.590188     -0.192799
      0.73922      5.43245     10.17982        -0.164900     -0.590188     -0.192799
      7.56315      2.93075      3.13827         0.039827      0.061053     -0.289809
      7.56315     13.12485      3.13827         0.039827     -0.061053     -0.289809
      5.46014      0.00000      6.25001        -0.189686      0.000000     -0.172246
      1.51384      8.02780      7.07878         0.082889      0.000000      0.000973
      0.71534      8.02780      8.47372        -0.015655      0.000000     -0.048270
      6.90570     10.51964      4.37138        -0.097011     -0.148515     -0.083703
      6.90570      5.53596      4.37138        -0.097011      0.148515     -0.083703
      7.98755     10.15206      5.49888         0.044771     -0.078425     -0.005697
      7.98755      5.90354      5.49888         0.044771      0.078425     -0.005697
      2.39733     13.75947      7.80100        -0.094450      0.049022      0.167661
      2.39733      2.29613      7.80100        -0.094450     -0.049022      0.167661
      1.09343     14.13429      8.58854         0.155181     -0.040636      0.006070
      1.09343      1.92131      8.58854         0.155181      0.040636      0.006070
      7.50690     10.23899      8.14108        -0.187768     -0.125707      0.034832
      7.50690      5.81661      8.14108        -0.187768      0.125707      0.034832
      5.99555      9.95618      8.45287         0.240970      0.037277     -0.008297
      5.99555      6.09942      8.45287         0.240970     -0.037277     -0.008297
      0.93365     10.02321      4.94626         0.067004     -0.116080      0.014785
      0.93365      6.03239      4.94626         0.067004      0.116080      0.014785
      1.31682     11.27074      5.80301         0.031567     -0.043968     -0.121276
      1.31682      4.78486      5.80301         0.031567      0.043968     -0.121276
      2.65659      8.02780      3.30098        -0.137328      0.000000      0.257241
      3.82653      8.02780      2.26359        -0.056997      0.000000     -0.030805
      5.27443      8.02780     11.05761         0.088095      0.000000      0.073922
      6.07137      8.02780      9.65962        -0.107454      0.000000      0.168971
      5.87536      0.00000      7.24882        -0.088009      0.000000      0.003564
      0.56268      0.00000     11.06633         0.090135      0.000000      0.286067
      5.60854      0.00000      9.14604         0.111743      0.000000     -0.011185
      1.34066      0.00000      9.67913        -0.160733      0.000000      0.290839
      1.61018      2.55499      4.10564         0.115897      0.015270      0.061879
      1.61018     13.50061      4.10564         0.115897     -0.015270      0.061879
      0.85103      1.88988      2.87891        -0.046715     -0.048799     -0.162236
      0.85103     14.16572      2.87891        -0.046715      0.048799     -0.162236
      4.83682     13.48692     10.60222         0.190190      0.160614      0.104460
      4.83682      2.56868     10.60222         0.190190     -0.160614      0.104460
      6.18834     14.30890     10.32960        -0.155460     -0.035769      0.111490
      6.18834      1.74670     10.32960        -0.155460      0.035769      0.111490
      9.38377     10.45643     10.30514         0.016995     -0.269690      0.184188
      9.38377      5.59917     10.30514         0.016995      0.269690      0.184188
      1.23792      9.76671     10.24487         0.088052     -0.492969      0.192640
      1.23792      6.28889     10.24487         0.088052      0.492969      0.192640
      7.73856      1.96701      3.15433        -0.017732      0.056149      0.023872
      7.73856     14.08859      3.15433        -0.017732     -0.056149      0.023872
      7.03109      3.05200      2.22590         0.083795     -0.049722      0.168025
      7.03109     13.00360      2.22590         0.083795      0.049722      0.168025
      6.01355      0.00000      5.28801         0.197579      0.000000      0.101731
      4.48019      0.00000      6.15285        -0.012609      0.000000      0.182254
 -----------------------------------------------------------------------------------
    total drift:                                0.007978      0.000000     -0.024297


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -662.0064786014 eV

  energy  without entropy=     -661.9223717946  energy(sigma->0) =     -661.96442520
 
 d Force = 0.9776164E-01[ 0.552E-02, 0.190E+00]  d Energy = 0.1011768E+00-0.342E-02
 d Force = 0.4737456E+03[ 0.476E+03, 0.471E+03]  d Ewald  = 0.4737473E+03-0.172E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4050694E-01  (-0.9878053E+01)
 number of electron     559.9999921 magnetization 
 augmentation part       34.4776492 magnetization 

  free energy =  -0.652747049462E+03  energy without entropy=  -0.652669235146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9173265E+00  (-0.1227036E+01)
 number of electron     559.9999918 magnetization 
 augmentation part       34.6922318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3468
  0.3468

  free energy =  -0.653664375961E+03  energy without entropy=  -0.653608358871E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6620384E+00  (-0.2271859E+00)
 number of electron     559.9999920 magnetization 
 augmentation part       34.7319741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3766
  0.3766  0.3766

  free energy =  -0.653002337576E+03  energy without entropy=  -0.652950190353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1216785E+00  (-0.3266727E+00)
 number of electron     559.9999921 magnetization 
 augmentation part       34.1815307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4270
  0.7431  0.4500  0.0880

  free energy =  -0.653124016070E+03  energy without entropy=  -0.653076091737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.8945871E-01  (-0.2321876E+00)
 number of electron     559.9999922 magnetization 
 augmentation part       34.3680377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3659
  0.8732  0.2518  0.2518  0.0869

  free energy =  -0.653034557364E+03  energy without entropy=  -0.652959050157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.7776345E-01  (-0.1661542E+00)
 number of electron     559.9999920 magnetization 
 augmentation part       34.5986282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4183
  0.8691  0.6545  0.3275  0.1499  0.0904

  free energy =  -0.652956793911E+03  energy without entropy=  -0.652891526920E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1262131E-02  (-0.5334877E-02)
 number of electron     559.9999920 magnetization 
 augmentation part       34.6124200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5701
  1.1717  1.1717  0.4762  0.3594  0.1517  0.0900

  free energy =  -0.652955531780E+03  energy without entropy=  -0.652883093098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9523361E-02  (-0.4844843E-01)
 number of electron     559.9999921 magnetization 
 augmentation part       34.4030657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  1.8354  1.1851  0.6820  0.3328  0.3328  0.1526  0.0899

  free energy =  -0.652965055141E+03  energy without entropy=  -0.652886564152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.8803623E-03  (-0.7747559E-01)
 number of electron     559.9999920 magnetization 
 augmentation part       34.5753728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7026
  2.3116  0.9725  0.9725  0.5064  0.3073  0.3073  0.0899  0.1534

  free energy =  -0.652964174779E+03  energy without entropy=  -0.652887509833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.2192257E-01  (-0.1736648E-01)
 number of electron     559.9999921 magnetization 
 augmentation part       34.5291386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7143
  2.3974  1.0457  1.0457  0.5946  0.4861  0.3081  0.3081  0.0899  0.1534

  free energy =  -0.652942252211E+03  energy without entropy=  -0.652859226233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.7814457E-03  (-0.1984677E-03)
 number of electron     559.9999921 magnetization 
 augmentation part       34.5291386 magnetization 

  free energy =  -0.652943033656E+03  energy without entropy=  -0.652859786646E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3980       2 -39.3562       3 -38.6441       4 -38.6441       5 -39.1899
       6 -37.5671       7 -37.5022       8 -37.5022       9 -42.4225      10 -42.4225
      11 -45.1588      12 -45.1588      13 -45.0827      14 -44.9926      15 -45.3224
      16 -45.3224      17-100.4870      18-100.4870      19-100.3999      20-100.3999
      21 -96.4038      22 -96.4038      23 -96.3253      24 -96.3253      25 -97.7909
      26 -97.8988      27 -97.6309      28 -97.6309      29 -97.3544      30 -95.9072
      31 -96.2798      32 -96.2798      33 -80.1938      34 -80.1938      35 -80.3067
      36 -80.3067      37 -80.2675      38 -80.2675      39 -80.3297      40 -80.3297
      41 -80.2063      42 -80.2063      43 -80.2576      44 -80.2576      45 -79.5773
      46 -79.5773      47 -79.4817      48 -79.4817      49 -80.1935      50 -78.7582
      51 -78.7582      52 -80.5228      53 -80.5228      54 -81.1015      55 -81.1015
      56 -79.2041      57 -79.2041      58 -77.6846      59 -76.1511      60 -76.1511
      61 -76.2539      62 -76.2539      63 -76.2662      64 -76.2662      65 -76.2573
      66 -76.2573      67 -76.1163      68 -76.1163      69 -76.4775      70 -76.4775
      71 -76.4541      72 -76.4541      73 -76.1415      74 -76.1415      75 -81.5331
      76 -79.3381      77 -81.9248      78 -78.4930      79 -78.4930      80 -82.0655
      81 -82.0655      82 -81.7640      83 -81.7640      84 -77.6870      85 -77.6870
      86 -80.2869      87 -42.6023      88 -44.1212      89 -41.3623      90 -41.3623
      91 -42.8647      92 -42.8647      93 -42.7542      94 -42.7542      95 -44.1854
      96 -44.1854      97 -44.3358      98 -44.3358      99 -44.2903     100 -44.2903
     101 -42.5598     102 -42.5598     103 -43.2147     104 -43.2147     105 -41.7527
     106 -41.6224     107 -45.2536     108 -44.9985     109 -42.2698     110 -45.5513
     111 -44.0369     112 -45.5192     113 -42.3709     114 -42.3709     115 -41.3456
     116 -41.3456     117 -45.6266     118 -45.6266     119 -45.1424     120 -45.1424
     121 -45.4107     122 -45.4107     123 -44.5803     124 -44.5803     125 -41.6326
     126 -41.6326     127 -39.7411     128 -39.7411     129 -41.5820     130 -43.5785
 
 
 
 E-fermi :  -2.2893     XC(G=0):  -4.1875     alpha+bet : -3.1975

 Fermi energy:        -2.2892819422

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0869      2.00000
      2     -31.9261      2.00000
      3     -31.3901      2.00000
      4     -31.3901      2.00000
      5     -30.3084      2.00000
      6     -30.2462      2.00000
      7     -30.2457      2.00000
      8     -30.1441      2.00000
      9     -28.9533      2.00000
     10     -28.9468      2.00000
     11     -28.8987      2.00000
     12     -28.8926      2.00000
     13     -26.5650      2.00000
     14     -26.5625      2.00000
     15     -26.4801      2.00000
     16     -26.2331      2.00000
     17     -26.2313      2.00000
     18     -26.0935      2.00000
     19     -25.6818      2.00000
     20     -25.6753      2.00000
     21     -25.1304      2.00000
     22     -25.1286      2.00000
     23     -24.9057      2.00000
     24     -24.8935      2.00000
     25     -24.8912      2.00000
     26     -24.8461      2.00000
     27     -24.8459      2.00000
     28     -24.8441      2.00000
     29     -24.8399      2.00000
     30     -24.8243      2.00000
     31     -24.7987      2.00000
     32     -24.7390      2.00000
     33     -24.7381      2.00000
     34     -24.7204      2.00000
     35     -24.6873      2.00000
     36     -24.6786      2.00000
     37     -24.6615      2.00000
     38     -24.6148      2.00000
     39     -24.5667      2.00000
     40     -24.5563      2.00000
     41     -23.9165      2.00000
     42     -23.9130      2.00000
     43     -23.3472      2.00000
     44     -23.3237      2.00000
     45     -23.3233      2.00000
     46     -23.0722      2.00000
     47     -23.0689      2.00000
     48     -22.4488      2.00000
     49     -22.2668      2.00000
     50     -22.2633      2.00000
     51     -20.8615      2.00000
     52     -20.8408      2.00000
     53     -20.7240      2.00000
     54     -20.7239      2.00000
     55     -20.6911      2.00000
     56     -20.6905      2.00000
     57     -20.6787      2.00000
     58     -20.6717      2.00000
     59     -20.5791      2.00000
     60     -20.5746      2.00000
     61     -20.5117      2.00000
     62     -20.5111      2.00000
     63     -17.4692      2.00000
     64     -17.3265      2.00000
     65     -17.3010      2.00000
     66     -17.2023      2.00000
     67     -17.1638      2.00000
     68     -16.1797      2.00000
     69     -16.1231      2.00000
     70     -15.8713      2.00000
     71     -15.6503      2.00000
     72     -15.4793      2.00000
     73     -15.4514      2.00000
     74     -15.4377      2.00000
     75     -15.4287      2.00000
     76     -15.1254      2.00000
     77     -15.0293      2.00000
     78     -14.9905      2.00000
     79     -14.9876      2.00000
     80     -14.9545      2.00000
     81     -14.9172      2.00000
     82     -14.9092      2.00000
     83     -14.8350      2.00000
     84     -14.7734      2.00000
     85     -14.7133      2.00000
     86     -14.6211      2.00000
     87     -14.4355      2.00000
     88     -14.4092      2.00000
     89     -14.4055      2.00000
     90     -14.1789      2.00000
     91     -14.1556      2.00000
     92     -14.1248      2.00000
     93     -13.8520      2.00000
     94     -13.8253      2.00000
     95     -13.8108      2.00000
     96     -13.7966      2.00000
     97     -13.7944      2.00000
     98     -13.7827      2.00000
     99     -13.7787      2.00000
    100     -13.7372      2.00000
    101     -13.7322      2.00000
    102     -13.7121      2.00000
    103     -13.6392      2.00000
    104     -13.6227      2.00000
    105     -13.4246      2.00000
    106     -13.3810      2.00000
    107     -13.0129      2.00000
    108     -12.7856      2.00000
    109     -12.7416      2.00000
    110     -12.6998      2.00000
    111     -12.6305      2.00000
    112     -12.5888      2.00000
    113     -12.5737      2.00000
    114     -12.4983      2.00000
    115     -12.3806      2.00000
    116     -12.2650      2.00000
    117     -12.2418      2.00000
    118     -12.2027      2.00000
    119     -12.1887      2.00000
    120     -11.8865      2.00000
    121     -11.8086      2.00000
    122     -11.5289      2.00000
    123     -11.4906      2.00000
    124     -11.4290      2.00000
    125     -11.3845      2.00000
    126     -11.2960      2.00000
    127     -11.2428      2.00000
    128     -11.2343      2.00000
    129     -11.2037      2.00000
    130     -11.2008      2.00000
    131     -11.1595      2.00000
    132     -11.1435      2.00000
    133     -11.0121      2.00000
    134     -10.9215      2.00000
    135     -10.8649      2.00000
    136     -10.8205      2.00000
    137     -10.7582      2.00000
    138     -10.6899      2.00000
    139     -10.6783      2.00000
    140     -10.6542      2.00000
    141     -10.3891      2.00000
    142     -10.3466      2.00000
    143     -10.3161      2.00000
    144     -10.2536      2.00000
    145     -10.2453      2.00000
    146     -10.1842      2.00000
    147      -9.6221      2.00000
    148      -9.6045      2.00000
    149      -9.5757      2.00000
    150      -9.5701      2.00000
    151      -9.3985      2.00000
    152      -9.3025      2.00000
    153      -9.1817      2.00000
    154      -9.1554      2.00000
    155      -9.1233      2.00000
    156      -9.0542      2.00000
    157      -9.0241      2.00000
    158      -9.0200      2.00000
    159      -8.9371      2.00000
    160      -8.9030      2.00000
    161      -8.8336      2.00000
    162      -8.7597      2.00000
    163      -8.6929      2.00000
    164      -8.6700      2.00000
    165      -8.6348      2.00000
    166      -8.6176      2.00000
    167      -8.5863      2.00000
    168      -8.4978      2.00000
    169      -8.4829      2.00000
    170      -8.4649      2.00000
    171      -8.4644      2.00000
    172      -8.3995      2.00000
    173      -8.3739      2.00000
    174      -8.3610      2.00000
    175      -8.2755      2.00000
    176      -8.2748      2.00000
    177      -8.2514      2.00000
    178      -8.2209      2.00000
    179      -8.1881      2.00000
    180      -8.1873      2.00000
    181      -8.1166      2.00000
    182      -8.0229      2.00000
    183      -7.9958      2.00000
    184      -7.9123      2.00000
    185      -7.8760      2.00000
    186      -7.7996      2.00000
    187      -7.7875      2.00000
    188      -7.7189      2.00000
    189      -7.6741      2.00000
    190      -7.6405      2.00000
    191      -7.5452      2.00000
    192      -7.5323      2.00000
    193      -7.4912      2.00000
    194      -7.4293      2.00000
    195      -7.4186      2.00000
    196      -7.3787      2.00000
    197      -7.3348      2.00000
    198      -7.2633      2.00000
    199      -7.1346      2.00000
    200      -7.1146      2.00000
    201      -7.1145      2.00000
    202      -7.0468      2.00000
    203      -6.9011      2.00000
    204      -6.8532      2.00000
    205      -6.6487      2.00000
    206      -6.6091      2.00000
    207      -6.5382      2.00000
    208      -6.5061      2.00000
    209      -6.4738      2.00000
    210      -6.4554      2.00000
    211      -6.4504      2.00000
    212      -6.4415      2.00000
    213      -6.3758      2.00000
    214      -6.3451      2.00000
    215      -6.3104      2.00000
    216      -6.3082      2.00000
    217      -6.2455      2.00000
    218      -5.8694      2.00000
    219      -5.8239      2.00000
    220      -5.7125      2.00000
    221      -5.6807      2.00000
    222      -5.6794      2.00000
    223      -5.6511      2.00000
    224      -5.6192      2.00000
    225      -5.5935      2.00000
    226      -5.5597      2.00000
    227      -5.5486      2.00000
    228      -5.4912      2.00000
    229      -5.4814      2.00000
    230      -5.4253      2.00000
    231      -5.3860      2.00000
    232      -5.3568      2.00000
    233      -5.2764      2.00000
    234      -5.2561      2.00000
    235      -5.1929      2.00000
    236      -5.1102      2.00000
    237      -5.0236      2.00000
    238      -4.9435      2.00000
    239      -4.9265      2.00000
    240      -4.8285      2.00000
    241      -4.8193      2.00000
    242      -4.7757      2.00000
    243      -4.7133      2.00000
    244      -4.6509      2.00000
    245      -4.6190      2.00000
    246      -4.6037      2.00000
    247      -4.5425      2.00000
    248      -4.5122      2.00000
    249      -4.4474      2.00000
    250      -4.4446      2.00000
    251      -4.4070      2.00000
    252      -4.3590      2.00000
    253      -4.2964      2.00000
    254      -4.2669      2.00000
    255      -4.2580      2.00000
    256      -4.2365      2.00000
    257      -4.2121      2.00000
    258      -4.1888      2.00000
    259      -4.1025      2.00000
    260      -4.0906      2.00000
    261      -4.0523      2.00000
    262      -4.0454      2.00000
    263      -3.9157      2.00000
    264      -3.9145      2.00000
    265      -3.8699      2.00000
    266      -3.7536      2.00000
    267      -3.6057      2.00000
    268      -3.5154      2.00000
    269      -2.7147      2.00000
    270      -2.6991      2.00000
    271      -2.6249      2.00000
    272      -2.6038      2.00000
    273      -2.5608      2.00000
    274      -2.5586      2.00000
    275      -2.5387      2.00000
    276      -2.4625      2.00000
    277      -2.4356      1.99997
    278      -2.4206      1.99980
    279      -2.3629      1.96279
    280      -2.2856      0.91639
    281      -2.2782      0.75469
    282      -2.2352      0.12577
    283      -1.3458      0.00000
    284      -0.6688      0.00000
    285      -0.5952      0.00000
    286      -0.5089      0.00000
    287      -0.4471      0.00000
    288      -0.2673      0.00000
    289       0.1508      0.00000
    290       0.3393      0.00000
    291       0.3401      0.00000
    292       0.6263      0.00000
    293       0.9232      0.00000
    294       1.0202      0.00000
    295       1.0677      0.00000
    296       1.2063      0.00000
    297       1.2763      0.00000
    298       1.3961      0.00000
    299       1.4748      0.00000
    300       1.6038      0.00000
    301       1.6885      0.00000
    302       1.7689      0.00000
    303       1.8099      0.00000
    304       1.8454      0.00000
    305       1.8657      0.00000
    306       1.9617      0.00000
    307       2.0515      0.00000
    308       2.1131      0.00000
    309       2.2017      0.00000
    310       2.2158      0.00000
    311       2.2433      0.00000
    312       2.3257      0.00000
    313       2.3416      0.00000
    314       2.4687      0.00000
    315       2.5189      0.00000
    316       2.5334      0.00000
    317       2.6166      0.00000
    318       2.6477      0.00000
    319       2.6695      0.00000
    320       2.7614      0.00000
    321       2.7935      0.00000
    322       2.8414      0.00000
    323       2.8524      0.00000
    324       2.9039      0.00000
    325       2.9283      0.00000
    326       2.9332      0.00000
    327       2.9807      0.00000
    328       3.0353      0.00000
    329       3.0499      0.00000
    330       3.0785      0.00000
    331       3.1351      0.00000
    332       3.1399      0.00000
    333       3.2205      0.00000
    334       3.2636      0.00000
    335       3.2667      0.00000
    336       3.3078      0.00000
    337       3.3510      0.00000
    338       3.3629      0.00000
    339       3.3872      0.00000
    340       3.4614      0.00000
    341       3.4764      0.00000
    342       3.5321      0.00000
    343       3.5759      0.00000
    344       3.5977      0.00000
    345       3.6405      0.00000
    346       3.6583      0.00000
    347       3.6931      0.00000
    348       3.7607      0.00000
    349       3.8117      0.00000
    350       3.8826      0.00000
    351       3.9128      0.00000
    352       3.9821      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0869      2.00000
      2     -31.9261      2.00000
      3     -31.3901      2.00000
      4     -31.3901      2.00000
      5     -30.3084      2.00000
      6     -30.2462      2.00000
      7     -30.2457      2.00000
      8     -30.1442      2.00000
      9     -28.9528      2.00000
     10     -28.9462      2.00000
     11     -28.8993      2.00000
     12     -28.8932      2.00000
     13     -26.5650      2.00000
     14     -26.5625      2.00000
     15     -26.4801      2.00000
     16     -26.2332      2.00000
     17     -26.2314      2.00000
     18     -26.0935      2.00000
     19     -25.6818      2.00000
     20     -25.6754      2.00000
     21     -25.1321      2.00000
     22     -25.1298      2.00000
     23     -24.9042      2.00000
     24     -24.8935      2.00000
     25     -24.8912      2.00000
     26     -24.8461      2.00000
     27     -24.8459      2.00000
     28     -24.8405      2.00000
     29     -24.8375      2.00000
     30     -24.8212      2.00000
     31     -24.7918      2.00000
     32     -24.7377      2.00000
     33     -24.7346      2.00000
     34     -24.7248      2.00000
     35     -24.6956      2.00000
     36     -24.6867      2.00000
     37     -24.6600      2.00000
     38     -24.6147      2.00000
     39     -24.5665      2.00000
     40     -24.5566      2.00000
     41     -23.9164      2.00000
     42     -23.9128      2.00000
     43     -23.3472      2.00000
     44     -23.3238      2.00000
     45     -23.3233      2.00000
     46     -23.0724      2.00000
     47     -23.0691      2.00000
     48     -22.4488      2.00000
     49     -22.2665      2.00000
     50     -22.2629      2.00000
     51     -20.8616      2.00000
     52     -20.8410      2.00000
     53     -20.7142      2.00000
     54     -20.7132      2.00000
     55     -20.7062      2.00000
     56     -20.7050      2.00000
     57     -20.6744      2.00000
     58     -20.6682      2.00000
     59     -20.5789      2.00000
     60     -20.5744      2.00000
     61     -20.5112      2.00000
     62     -20.5106      2.00000
     63     -17.4705      2.00000
     64     -17.3251      2.00000
     65     -17.2937      2.00000
     66     -17.2022      2.00000
     67     -17.1722      2.00000
     68     -16.1796      2.00000
     69     -16.1229      2.00000
     70     -15.8705      2.00000
     71     -15.6506      2.00000
     72     -15.4800      2.00000
     73     -15.4510      2.00000
     74     -15.4374      2.00000
     75     -15.4271      2.00000
     76     -15.1246      2.00000
     77     -15.0098      2.00000
     78     -15.0032      2.00000
     79     -14.9898      2.00000
     80     -14.9521      2.00000
     81     -14.9164      2.00000
     82     -14.9076      2.00000
     83     -14.8375      2.00000
     84     -14.7762      2.00000
     85     -14.6926      2.00000
     86     -14.6436      2.00000
     87     -14.4324      2.00000
     88     -14.4137      2.00000
     89     -14.4092      2.00000
     90     -14.1839      2.00000
     91     -14.1629      2.00000
     92     -14.1262      2.00000
     93     -13.8521      2.00000
     94     -13.8259      2.00000
     95     -13.8131      2.00000
     96     -13.7946      2.00000
     97     -13.7921      2.00000
     98     -13.7831      2.00000
     99     -13.7828      2.00000
    100     -13.7389      2.00000
    101     -13.7345      2.00000
    102     -13.7117      2.00000
    103     -13.6353      2.00000
    104     -13.6214      2.00000
    105     -13.4150      2.00000
    106     -13.3761      2.00000
    107     -13.0045      2.00000
    108     -12.8032      2.00000
    109     -12.7217      2.00000
    110     -12.6752      2.00000
    111     -12.6419      2.00000
    112     -12.5990      2.00000
    113     -12.5663      2.00000
    114     -12.4342      2.00000
    115     -12.4243      2.00000
    116     -12.3026      2.00000
    117     -12.2802      2.00000
    118     -12.1821      2.00000
    119     -12.1729      2.00000
    120     -11.8962      2.00000
    121     -11.8194      2.00000
    122     -11.5310      2.00000
    123     -11.4896      2.00000
    124     -11.4180      2.00000
    125     -11.3804      2.00000
    126     -11.2931      2.00000
    127     -11.2387      2.00000
    128     -11.2320      2.00000
    129     -11.2130      2.00000
    130     -11.2092      2.00000
    131     -11.1623      2.00000
    132     -11.1442      2.00000
    133     -11.0021      2.00000
    134     -10.9233      2.00000
    135     -10.8482      2.00000
    136     -10.8107      2.00000
    137     -10.7572      2.00000
    138     -10.6888      2.00000
    139     -10.6745      2.00000
    140     -10.6619      2.00000
    141     -10.3907      2.00000
    142     -10.3632      2.00000
    143     -10.3331      2.00000
    144     -10.2615      2.00000
    145     -10.2465      2.00000
    146     -10.1807      2.00000
    147      -9.6236      2.00000
    148      -9.6068      2.00000
    149      -9.5129      2.00000
    150      -9.4776      2.00000
    151      -9.3727      2.00000
    152      -9.3310      2.00000
    153      -9.2895      2.00000
    154      -9.2544      2.00000
    155      -9.1337      2.00000
    156      -9.0777      2.00000
    157      -9.0556      2.00000
    158      -8.9241      2.00000
    159      -8.9166      2.00000
    160      -8.8693      2.00000
    161      -8.7899      2.00000
    162      -8.7449      2.00000
    163      -8.6910      2.00000
    164      -8.6737      2.00000
    165      -8.6396      2.00000
    166      -8.6374      2.00000
    167      -8.6110      2.00000
    168      -8.5368      2.00000
    169      -8.5153      2.00000
    170      -8.4972      2.00000
    171      -8.4590      2.00000
    172      -8.3576      2.00000
    173      -8.3574      2.00000
    174      -8.3529      2.00000
    175      -8.2969      2.00000
    176      -8.2791      2.00000
    177      -8.2624      2.00000
    178      -8.2011      2.00000
    179      -8.1932      2.00000
    180      -8.1808      2.00000
    181      -8.0637      2.00000
    182      -7.9981      2.00000
    183      -7.9724      2.00000
    184      -7.9033      2.00000
    185      -7.8882      2.00000
    186      -7.8211      2.00000
    187      -7.8006      2.00000
    188      -7.7377      2.00000
    189      -7.6719      2.00000
    190      -7.6052      2.00000
    191      -7.5522      2.00000
    192      -7.5315      2.00000
    193      -7.4781      2.00000
    194      -7.4613      2.00000
    195      -7.4094      2.00000
    196      -7.3956      2.00000
    197      -7.3199      2.00000
    198      -7.2589      2.00000
    199      -7.1326      2.00000
    200      -7.1313      2.00000
    201      -7.1246      2.00000
    202      -7.0028      2.00000
    203      -6.9452      2.00000
    204      -6.8497      2.00000
    205      -6.6564      2.00000
    206      -6.5932      2.00000
    207      -6.5517      2.00000
    208      -6.5168      2.00000
    209      -6.5123      2.00000
    210      -6.5061      2.00000
    211      -6.4618      2.00000
    212      -6.4358      2.00000
    213      -6.3754      2.00000
    214      -6.3402      2.00000
    215      -6.2730      2.00000
    216      -6.2391      2.00000
    217      -6.2038      2.00000
    218      -5.8906      2.00000
    219      -5.8540      2.00000
    220      -5.7303      2.00000
    221      -5.6951      2.00000
    222      -5.6605      2.00000
    223      -5.6403      2.00000
    224      -5.6197      2.00000
    225      -5.5935      2.00000
    226      -5.5558      2.00000
    227      -5.5322      2.00000
    228      -5.4867      2.00000
    229      -5.4594      2.00000
    230      -5.4557      2.00000
    231      -5.3835      2.00000
    232      -5.3394      2.00000
    233      -5.2826      2.00000
    234      -5.2580      2.00000
    235      -5.1971      2.00000
    236      -5.0902      2.00000
    237      -5.0114      2.00000
    238      -4.9438      2.00000
    239      -4.8833      2.00000
    240      -4.8291      2.00000
    241      -4.8264      2.00000
    242      -4.7476      2.00000
    243      -4.7077      2.00000
    244      -4.6712      2.00000
    245      -4.6598      2.00000
    246      -4.6122      2.00000
    247      -4.5699      2.00000
    248      -4.5326      2.00000
    249      -4.4683      2.00000
    250      -4.4464      2.00000
    251      -4.3677      2.00000
    252      -4.3344      2.00000
    253      -4.3136      2.00000
    254      -4.2987      2.00000
    255      -4.2602      2.00000
    256      -4.2489      2.00000
    257      -4.2149      2.00000
    258      -4.1719      2.00000
    259      -4.1464      2.00000
    260      -4.0999      2.00000
    261      -4.0558      2.00000
    262      -4.0457      2.00000
    263      -3.9220      2.00000
    264      -3.9215      2.00000
    265      -3.8684      2.00000
    266      -3.7534      2.00000
    267      -3.6058      2.00000
    268      -3.5288      2.00000
    269      -2.7172      2.00000
    270      -2.7015      2.00000
    271      -2.6250      2.00000
    272      -2.6039      2.00000
    273      -2.5411      2.00000
    274      -2.5400      2.00000
    275      -2.4272      1.99990
    276      -2.4159      1.99966
    277      -2.3926      1.99654
    278      -2.3441      1.87874
    279      -2.3276      1.72207
    280      -2.3024      1.29026
    281      -2.2860      0.92683
    282      -2.2612      0.42658
    283      -1.4331      0.00000
    284      -1.1265      0.00000
    285      -1.0357      0.00000
    286      -0.9352      0.00000
    287       0.2957      0.00000
    288       0.3151      0.00000
    289       0.4867      0.00000
    290       0.4971      0.00000
    291       0.5477      0.00000
    292       0.6602      0.00000
    293       0.7338      0.00000
    294       0.8047      0.00000
    295       1.0628      0.00000
    296       1.2044      0.00000
    297       1.3122      0.00000
    298       1.4019      0.00000
    299       1.4427      0.00000
    300       1.5291      0.00000
    301       1.6359      0.00000
    302       1.6876      0.00000
    303       1.7876      0.00000
    304       1.8923      0.00000
    305       1.9287      0.00000
    306       1.9943      0.00000
    307       2.0509      0.00000
    308       2.1273      0.00000
    309       2.1626      0.00000
    310       2.2375      0.00000
    311       2.2529      0.00000
    312       2.3567      0.00000
    313       2.3914      0.00000
    314       2.4577      0.00000
    315       2.4851      0.00000
    316       2.5573      0.00000
    317       2.5637      0.00000
    318       2.6285      0.00000
    319       2.6902      0.00000
    320       2.7148      0.00000
    321       2.7609      0.00000
    322       2.7634      0.00000
    323       2.8111      0.00000
    324       2.8543      0.00000
    325       2.8988      0.00000
    326       2.9089      0.00000
    327       2.9492      0.00000
    328       3.0189      0.00000
    329       3.0801      0.00000
    330       3.1270      0.00000
    331       3.1530      0.00000
    332       3.1879      0.00000
    333       3.2030      0.00000
    334       3.2209      0.00000
    335       3.2984      0.00000
    336       3.3347      0.00000
    337       3.3389      0.00000
    338       3.3956      0.00000
    339       3.4568      0.00000
    340       3.4620      0.00000
    341       3.5138      0.00000
    342       3.5230      0.00000
    343       3.5673      0.00000
    344       3.6093      0.00000
    345       3.6219      0.00000
    346       3.6450      0.00000
    347       3.6802      0.00000
    348       3.7339      0.00000
    349       3.7771      0.00000
    350       3.8845      0.00000
    351       3.9437      0.00000
    352       3.9534      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.668  -0.295  -0.000  -0.007   0.001  -0.000  -0.007   0.001
 -0.295  -1.865  -0.000  -0.010   0.001  -0.000  -0.009   0.001
 -0.000  -0.000 -17.288  -0.000  -0.000 -17.023  -0.000  -0.000
 -0.007  -0.010  -0.000 -17.299  -0.007  -0.000 -17.033  -0.006
  0.001   0.001  -0.000  -0.007 -17.297  -0.000  -0.006 -17.031
 -0.000  -0.000 -17.023  -0.000  -0.000 -16.754  -0.000  -0.000
 -0.007  -0.009  -0.000 -17.033  -0.006  -0.000 -16.764  -0.006
  0.001   0.001  -0.000  -0.006 -17.031  -0.000  -0.006 -16.763
 -0.000  -0.000   0.001   0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.009  -0.000   0.000  -0.008  -0.000   0.000
 -0.003  -0.001   0.000  -0.011  -0.001   0.000  -0.010  -0.001
 -0.005  -0.001   0.000   0.001  -0.009   0.000   0.001  -0.008
 -0.004  -0.001   0.000  -0.000   0.001   0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.147   0.026   0.000   0.150  -0.027   0.000   0.000   0.002   0.004   0.003
 -0.003   0.275   0.000   0.288  -0.012   0.000  -0.204   0.000   0.000   0.000  -0.004  -0.024  -0.012
  0.000   0.000   4.210   0.000   0.000  -2.146   0.000   0.000  -0.023   0.074   0.000   0.000   0.000
 -0.147   0.288   0.000   3.325  -0.828   0.000  -1.396   0.738   0.000   0.000   0.089  -0.046  -0.034
  0.026  -0.012   0.000  -0.828   3.278   0.000   0.737  -1.329   0.000   0.000  -0.026   0.005   0.028
  0.000   0.000  -2.146   0.000   0.000   2.098   0.000   0.000   0.017  -0.053   0.000   0.000   0.000
  0.150  -0.204   0.000  -1.396   0.737   0.000   1.475  -0.651   0.000   0.000  -0.062   0.039   0.030
 -0.027   0.000   0.000   0.738  -1.329   0.000  -0.651   1.391   0.000   0.000   0.024   0.009  -0.027
  0.000   0.000  -0.023   0.000   0.000   0.017   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.074   0.000   0.000  -0.053   0.000   0.000  -0.004   0.013   0.000   0.000   0.000
  0.002  -0.004   0.000   0.089  -0.026   0.000  -0.062   0.024   0.000   0.000   0.006  -0.002  -0.000
  0.004  -0.024   0.000  -0.046   0.005   0.000   0.039   0.009   0.000   0.000  -0.002   0.005  -0.000
  0.003  -0.012   0.000  -0.034   0.028   0.000   0.030  -0.027   0.000   0.000  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193699
  Edisp (eV):   -9.20033

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  106440.54745105852.86025************     0.00000     0.00000   241.52736
  Hartree115490.10404115286.19970************    -0.00000    -0.00000   229.73870
  E(xc)   -2502.37433 -2504.76008 -2501.96151     0.00000     0.00000     1.07075
  Local  ************************214271.25056    -0.00000     0.00000  -457.43549
  n-local  -662.17925  -666.15559  -674.55140    -0.00000    -0.00000    -6.01436
  augment   148.03726   159.54243   160.86908     0.00000    -0.00000    -1.16319
  Kinetic 10126.77736 10294.07494 10270.05737     0.00000     0.00000   -12.51584
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.79242   -10.03149    -7.50061    -0.00000     0.00000    -0.03802
  -------------------------------------------------------------------------------------
  Total       5.96106    10.35450     5.51855     0.00000     0.00000    -4.83009
  in kB       2.59212     4.50258     2.39970     0.00000     0.00000    -2.10033
  external pressure =        3.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.123E+03 -.432E-12 0.716E+03   -.122E+03 0.391E-13 -.720E+03   -.553E+00 0.000E+00 0.361E+01   -.334E-01 0.304E-12 0.729E-01
   -.868E+02 0.518E-11 0.524E+02   0.873E+02 -.293E-13 -.552E+02   -.433E+00 0.000E+00 0.274E+01   0.743E-02 0.107E-11 0.467E-01
   0.668E+02 -.666E+02 0.668E+02   -.670E+02 0.662E+02 -.709E+02   -.511E-01 0.316E+00 0.389E+01   0.808E-02 0.354E-01 0.639E-01
   0.668E+02 0.666E+02 0.668E+02   -.670E+02 -.662E+02 -.709E+02   -.511E-01 -.316E+00 0.389E+01   0.808E-02 -.354E-01 0.639E-01
   -.788E+02 0.170E-11 0.713E+02   0.790E+02 -.303E-12 -.739E+02   -.298E+00 0.000E+00 0.264E+01   -.883E-02 -.722E-12 0.500E-01
   0.816E+02 0.186E-11 0.693E+03   -.814E+02 -.888E-13 -.697E+03   -.194E+00 0.000E+00 0.420E+01   -.327E-02 -.123E-12 0.409E-01
   -.570E+02 -.817E+02 0.711E+03   0.571E+02 0.812E+02 -.715E+03   -.122E+00 0.379E+00 0.404E+01   0.174E-01 -.660E-02 0.657E-01
   -.570E+02 0.817E+02 0.711E+03   0.571E+02 -.812E+02 -.715E+03   -.122E+00 -.379E+00 0.404E+01   0.174E-01 0.660E-02 0.657E-01
   0.299E+01 -.185E+01 0.911E+02   -.278E+01 0.140E+01 -.929E+02   -.296E+00 0.511E+00 0.163E+01   -.444E-03 0.700E-02 0.184E-01
   0.299E+01 0.185E+01 0.911E+02   -.278E+01 -.140E+01 -.929E+02   -.296E+00 -.511E+00 0.163E+01   -.444E-03 -.700E-02 0.184E-01
   0.160E+01 0.796E+01 -.252E+03   -.141E+01 -.756E+01 0.251E+03   -.258E+00 -.259E+00 0.113E+01   -.104E-02 0.790E-02 0.575E-02
   0.160E+01 -.796E+01 -.252E+03   -.141E+01 0.756E+01 0.251E+03   -.258E+00 0.259E+00 0.113E+01   -.104E-02 -.790E-02 0.575E-02
   0.120E+02 0.228E-12 -.287E+03   -.131E+02 -.452E-13 0.285E+03   0.108E+01 0.000E+00 0.248E+01   -.116E-01 -.559E-13 0.149E-01
   0.248E+02 -.367E-12 -.293E+03   -.249E+02 0.261E-13 0.291E+03   0.894E-01 0.000E+00 0.156E+01   0.870E-03 0.108E-13 0.712E-02
   0.556E+01 -.116E+02 -.250E+03   -.576E+01 0.108E+02 0.248E+03   0.127E+00 0.733E+00 0.144E+01   0.124E-02 0.146E-01 0.109E-01
   0.556E+01 0.116E+02 -.250E+03   -.576E+01 -.108E+02 0.248E+03   0.127E+00 -.733E+00 0.144E+01   0.124E-02 -.146E-01 0.109E-01
   0.251E+01 0.573E+01 -.427E+03   -.137E+01 -.559E+01 0.420E+03   -.111E+01 -.252E+00 0.732E+01   -.135E-01 0.320E-01 0.293E-01
   0.251E+01 -.573E+01 -.427E+03   -.137E+01 0.559E+01 0.420E+03   -.111E+01 0.252E+00 0.732E+01   -.135E-01 -.320E-01 0.293E-01
   0.897E+00 -.742E+01 -.431E+03   0.648E+00 0.804E+01 0.424E+03   -.156E+01 -.590E+00 0.717E+01   0.528E-02 0.165E-01 0.226E-01
   0.897E+00 0.742E+01 -.431E+03   0.648E+00 -.804E+01 0.424E+03   -.156E+01 0.590E+00 0.717E+01   0.528E-02 -.165E-01 0.226E-01
   0.593E+01 0.138E+01 0.791E+03   -.657E+01 -.273E+01 -.796E+03   0.743E+00 0.112E+01 0.501E+01   -.978E-02 -.580E-02 0.562E-01
   0.593E+01 -.138E+01 0.791E+03   -.657E+01 0.273E+01 -.796E+03   0.743E+00 -.112E+01 0.501E+01   -.978E-02 0.580E-02 0.562E-01
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 -----------------------------------------------------------------------------------------------
   -.442E+01 0.834E-10 -.269E+03   -.398E-12 -.260E-13 -.144E-11   0.461E+01 0.000E+00 0.266E+03   -.168E+00 0.211E-13 0.281E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.91328      8.02780      2.25605         0.166024      0.000000     -0.237744
      4.93201      8.02780      5.16230        -0.063381      0.000000      0.167062
      5.48652     12.91851      4.71180        -0.109086      0.059731     -0.107587
      5.48652      3.13709      4.71180        -0.109086     -0.059731     -0.107587
      0.30332      0.00000      5.06023        -0.060253      0.000000      0.137575
      3.67209      0.00000      2.40011         0.041242      0.000000     -0.267896
      2.75958      5.17034      2.49911        -0.035175     -0.076257     -0.192798
      2.75958     10.88526      2.49911        -0.035175      0.076257     -0.192798
      9.05619     11.89442      3.67061        -0.091478      0.070471     -0.159060
      9.05619      4.16118      3.67061        -0.091478     -0.070471     -0.159060
      1.14897     11.75455      8.58327        -0.070100      0.088012     -0.033373
      1.14897      4.30105      8.58327        -0.070100     -0.088012     -0.033373
      8.26108      0.00000      8.90204         0.020745      0.000000      0.041553
      3.42357      8.02780      8.92864        -0.060996      0.000000     -0.040988
      6.03178     12.40856      8.58693        -0.075614     -0.059913     -0.163204
      6.03178      3.64704      8.58693        -0.075614      0.059913     -0.163204
      8.49371     13.40331      7.12794         0.045652     -0.064343     -0.074455
      8.49371      2.65229      7.12794         0.045652      0.064343     -0.074455
      3.72914     10.72956      7.20372        -0.002077      0.025536      0.005182
      3.72914      5.32604      7.20372        -0.002077     -0.025536      0.005182
      9.43153      5.36717      0.91670         0.087298     -0.230543      0.036208
      9.43153     10.68843      0.91670         0.087298      0.230543      0.036208
      4.67390      2.82617      1.09064         0.028362      0.112450     -0.198198
      4.67390     13.22943      1.09064         0.028362     -0.112450     -0.198198
      1.56202      8.02780      5.20376         0.097125      0.000000     -0.033132
      7.76768      8.02780      7.37292         0.087807      0.000000      0.125314
      2.77453     14.19696      6.03668         0.024425     -0.069288      0.047420
      2.77453      1.85864      6.03668         0.024425      0.069288      0.047420
      6.86718      0.00000      3.88233        -0.170066      0.000000      0.239023
      0.60342      0.00000      2.19462         0.014822      0.000000     -0.035173
      5.70627      6.04687      3.09018        -0.115978      0.035349      0.007341
      5.70627     10.00873      3.09018        -0.115978     -0.035349      0.007341
      4.27060     11.89688      7.97674         0.081886      0.150557      0.231419
      4.27060      4.15872      7.97674         0.081886     -0.150557      0.231419
      8.98479     12.16795      7.84923         0.051716      0.029506      0.090783
      8.98479      3.88765      7.84923         0.051716     -0.029506      0.090783
      7.00847     13.41951      7.28341        -0.073389      0.040375      0.070568
      7.00847      2.63609      7.28341        -0.073389     -0.040375      0.070568
      9.05964     14.59303      7.87755        -0.025141     -0.096676      0.229839
      9.05964      1.46257      7.87755        -0.025141      0.096676      0.229839
      4.30582      9.48237      7.83775        -0.127404      0.002485      0.169580
      4.30582      6.57323      7.83775        -0.127404     -0.002485      0.169580
      2.24782     10.72970      7.41848         0.063087     -0.048937      0.121786
      2.24782      5.32590      7.41848         0.063087      0.048937      0.121786
      8.88992     13.47653      5.75454         0.131072     -0.086193     -0.246088
      8.88992      2.57907      5.75454         0.131072      0.086193     -0.246088
      4.04092     10.77563      5.80472         0.182841      0.017638     -0.331621
      4.04092      5.27997      5.80472         0.182841     -0.017638     -0.331621
      1.60553      8.02780      8.10225         0.075659      0.000000     -0.044969
      7.60455     10.91208      5.02884         0.138700      0.117456      0.012167
      7.60455      5.14352      5.02884         0.138700     -0.117456      0.012167
      1.91185     13.58222      8.73662        -0.041673      0.147207     -0.219509
      1.91185      2.47338      8.73662        -0.041673     -0.147207     -0.219509
      6.74551     10.56715      8.70918        -0.127334     -0.134604     -0.006639
      6.74551      5.48845      8.70918        -0.127334      0.134604     -0.006639
      0.76316     10.98688      5.04065         0.088213      0.038543     -0.088695
      0.76316      5.06872      5.04065         0.088213     -0.038543     -0.088695
      2.85738      8.02780      2.34141         0.011488      0.000000      0.111540
      4.06263      4.02065      0.48103         0.092799      0.002050     -0.094248
      4.06263     12.03495      0.48103         0.092799     -0.002050     -0.094248
      8.74984      4.05904      0.80171         0.123893      0.166041     -0.109499
      8.74984     11.99656      0.80171         0.123893     -0.166041     -0.109499
      1.21198      5.27036      0.39676        -0.462757      0.163120      0.045906
      1.21198     10.78524      0.39676        -0.462757     -0.163120      0.045906
      8.66988      6.46878      0.31382         0.139254     -0.274266     -0.058005
      8.66988      9.58682      0.31382         0.139254      0.274266     -0.058005
      4.30285      1.59931      0.36368         0.014990     -0.003450     -0.123055
      4.30285     14.45629      0.36368         0.014990      0.003450     -0.123055
      6.16766      2.96513      1.05882         0.092031     -0.000421     -0.046554
      6.16766     13.09047      1.05882         0.092031      0.000421     -0.046554
      9.52534      5.65438      2.45720        -0.009538      0.018522      0.160970
      9.52534     10.40122      2.45720        -0.009538     -0.018522      0.160970
      4.22077      2.70734      2.52275        -0.119919     -0.018581      0.579655
      4.22077     13.34826      2.52275        -0.119919      0.018581      0.579655
      5.17326      8.02780     10.08645        -0.053714      0.000000      0.080464
      6.36399      0.00000      8.57118         0.289027      0.000000      0.079997
      0.43505      0.00000     10.10884        -0.262473      0.000000      0.132751
      0.91659      2.72103      3.43493         0.051634      0.093060     -0.006092
      0.91659     13.33457      3.43493         0.051634     -0.093060     -0.006092
      5.79257     13.38300     10.33810        -0.032747     -0.060155     -0.232778
      5.79257      2.67260     10.33810        -0.032747      0.060155     -0.232778
      0.74324     10.63660     10.17876         0.013491      0.173867     -0.124938
      0.74324      5.41900     10.17876         0.013491     -0.173867     -0.124938
      7.56422      2.92545      3.14221         0.097003      0.016328     -0.227386
      7.56422     13.13015      3.14221         0.097003     -0.016328     -0.227386
      5.44907      0.00000      6.26136         0.044095      0.000000     -0.180091
      1.51024      8.02780      7.07462         0.046071      0.000000      0.064364
      0.70631      8.02780      8.46978        -0.238837      0.000000      0.005902
      6.90996     10.51798      4.37645         0.022384     -0.075289      0.018057
      6.90996      5.53762      4.37645         0.022384      0.075289      0.018057
      8.00495     10.16161      5.50505         0.006288     -0.014968     -0.055219
      8.00495      5.89399      5.50505         0.006288      0.014968     -0.055219
      2.39023     13.74948      7.81085        -0.081100      0.093846      0.195802
      2.39023      2.30612      7.81085        -0.081100     -0.093846      0.195802
      1.09098     14.12558      8.60322         0.084402      0.052253      0.006114
      1.09098      1.93002      8.60322         0.084402     -0.052253      0.006114
      7.49696     10.24452      8.14892        -0.285156     -0.118955      0.114242
      7.49696      5.81108      8.14892        -0.285156      0.118955      0.114242
      5.98202      9.96736      8.46812         0.261340      0.012668     -0.010109
      5.98202      6.08824      8.46812         0.261340     -0.012668     -0.010109
      0.93857     10.01848      4.93649         0.040182     -0.034796      0.010130
      0.93857      6.03712      4.93649         0.040182      0.034796      0.010130
      1.32777     11.27224      5.77938         0.039466     -0.023506     -0.100605
      1.32777      4.78336      5.77938         0.039466      0.023506     -0.100605
      2.66094      8.02780      3.30160        -0.073602      0.000000     -0.087884
      3.82878      8.02780      2.26216         0.190924      0.000000     -0.055717
      5.26195      8.02780     11.05767         0.053364      0.000000     -0.133494
      6.06185      8.02780      9.66430         0.077766      0.000000      0.053315
      5.85952      0.00000      7.24682        -0.095554      0.000000      0.031326
      0.53988      0.00000     11.08141         0.001588      0.000000     -0.167223
      5.60671      0.00000      9.16744        -0.265499      0.000000      0.278341
      1.32830      0.00000      9.70356         0.031905      0.000000      0.134208
      1.61485      2.56465      4.10291         0.007813      0.023945     -0.053108
      1.61485     13.49095      4.10291         0.007813     -0.023945     -0.053108
      0.85996      1.88643      2.87162        -0.043637      0.088271     -0.058699
      0.85996     14.16917      2.87162        -0.043637     -0.088271     -0.058699
      4.84971     13.47069     10.60225         0.123343      0.141388      0.122825
      4.84971      2.58491     10.60225         0.123343     -0.141388      0.122825
      6.19670     14.29557     10.34482        -0.142193     -0.041719      0.095569
      6.19670      1.76003     10.34482        -0.142193      0.041719      0.095569
      9.39082     10.46107     10.31665         0.038862     -0.240632      0.170222
      9.39082      5.59453     10.31665         0.038862      0.240632      0.170222
      1.25246      9.77394     10.25945        -0.104400     -0.124522      0.147670
      1.25246      6.28166     10.25945        -0.104400      0.124522      0.147670
      7.75436      1.96321      3.15936        -0.040682      0.144011     -0.001667
      7.75436     14.09239      3.15936        -0.040682     -0.144011     -0.001667
      7.02437      3.04283      2.23394         0.103329     -0.046017      0.130523
      7.02437     13.01277      2.23394         0.103329      0.046017      0.130523
      6.01926      0.00000      5.29570         0.144593      0.000000      0.075016
      4.47185      0.00000      6.17346        -0.168222      0.000000      0.132978
 -----------------------------------------------------------------------------------
    total drift:                                0.018391      0.000000     -0.017366


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -662.1433636086 eV

  energy  without entropy=     -662.0601165988  energy(sigma->0) =     -662.10174010
 
 d Force = 0.1383254E+00[ 0.865E-01, 0.190E+00]  d Energy = 0.1368850E+00 0.144E-02
 d Force = 0.3459480E+03[ 0.347E+03, 0.345E+03]  d Ewald  = 0.3459483E+03-0.328E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.136885  1 .order   -0.138325   -0.190163   -0.086488
  (g-gl).g = 0.618E+00      g.g   = 0.613E+00  gl.gl    = 0.618E+00
 g(Force)  = 0.613E+00   g(Stress)= 0.000E+00 ortho     = 0.120E-01
 gamma     =   0.99997
 trial     =   0.30409
 opt step  =   0.55776  (harmonic =   0.55776) maximal distance =0.07857553
 next E    =  -662.180879   (d E  =  -0.17440)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8438669E-01  (-0.6876826E+01)
 number of electron     559.9999867 magnetization 
 augmentation part       34.4712541 magnetization 

  free energy =  -0.652857865523E+03  energy without entropy=  -0.652779212703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6941725E+00  (-0.8854234E+00)
 number of electron     559.9999866 magnetization 
 augmentation part       34.7259564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3266
  0.3266

  free energy =  -0.653552038068E+03  energy without entropy=  -0.653496313786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5397453E+00  (-0.1403967E+00)
 number of electron     559.9999868 magnetization 
 augmentation part       34.4895385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4141
  0.4141  0.4141

  free energy =  -0.653012292798E+03  energy without entropy=  -0.652942367008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1214941E+00  (-0.2058478E+00)
 number of electron     559.9999864 magnetization 
 augmentation part       34.7569473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4243
  0.7842  0.3742  0.1145

  free energy =  -0.653133786921E+03  energy without entropy=  -0.653085778021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.7363687E-01  (-0.1197015E+00)
 number of electron     559.9999867 magnetization 
 augmentation part       34.3123323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3618
  0.8783  0.2280  0.2280  0.1130

  free energy =  -0.653060150048E+03  energy without entropy=  -0.652980326801E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.6054826E-01  (-0.1048481E+00)
 number of electron     559.9999867 magnetization 
 augmentation part       34.6021828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5054
  1.0680  0.9182  0.2221  0.2221  0.0967

  free energy =  -0.652999601786E+03  energy without entropy=  -0.652928092897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3307538E-02  (-0.5154927E-02)
 number of electron     559.9999868 magnetization 
 augmentation part       34.4773561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6831
  1.9688  1.0090  0.5687  0.2286  0.2286  0.0948

  free energy =  -0.652996294247E+03  energy without entropy=  -0.652910845279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2109706E-01  (-0.2359498E-01)
 number of electron     559.9999867 magnetization 
 augmentation part       34.4213916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6596
  2.0705  1.0064  0.6880  0.3068  0.2254  0.2254  0.0949

  free energy =  -0.653017391304E+03  energy without entropy=  -0.652934720211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.2368338E-01  (-0.2571484E-01)
 number of electron     559.9999867 magnetization 
 augmentation part       34.5335279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6794
  2.2812  0.9263  0.7949  0.6155  0.2667  0.2280  0.2280  0.0949

  free energy =  -0.652993707921E+03  energy without entropy=  -0.652910991133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.2153228E-02  (-0.2366300E-02)
 number of electron     559.9999867 magnetization 
 augmentation part       34.4960973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7086
  2.3155  1.0233  1.0233  0.7183  0.5041  0.0949  0.2257  0.2257  0.2464

  free energy =  -0.652995861149E+03  energy without entropy=  -0.652911785225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.1093071E-02  (-0.4122706E-03)
 number of electron     559.9999867 magnetization 
 augmentation part       34.5024912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7311
  2.3138  1.1499  1.1499  0.7401  0.6633  0.5005  0.0949  0.2258  0.2258  0.2471

  free energy =  -0.652994768078E+03  energy without entropy=  -0.652910843343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1150915E-03  (-0.1693412E-03)
 number of electron     559.9999867 magnetization 
 augmentation part       34.5024912 magnetization 

  free energy =  -0.652994652986E+03  energy without entropy=  -0.652911815970E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3997       2 -39.3607       3 -38.6472       4 -38.6472       5 -39.2249
       6 -37.5939       7 -37.4942       8 -37.4942       9 -42.4046      10 -42.4046
      11 -45.1093      12 -45.1093      13 -45.0923      14 -44.9869      15 -45.3031
      16 -45.3031      17-100.5022      18-100.5022      19-100.3902      20-100.3902
      21 -96.3946      22 -96.3946      23 -96.3357      24 -96.3357      25 -97.7970
      26 -97.8903      27 -97.6483      28 -97.6483      29 -97.4221      30 -95.9552
      31 -96.2890      32 -96.2890      33 -80.1919      34 -80.1919      35 -80.2851
      36 -80.2851      37 -80.2699      38 -80.2699      39 -80.3442      40 -80.3442
      41 -80.2321      42 -80.2321      43 -80.2527      44 -80.2527      45 -79.6423
      46 -79.6423      47 -79.4129      48 -79.4129      49 -80.1460      50 -78.7514
      51 -78.7514      52 -80.5135      53 -80.5135      54 -81.0718      55 -81.0718
      56 -79.2100      57 -79.2100      58 -77.6813      59 -76.1335      60 -76.1335
      61 -76.2426      62 -76.2426      63 -76.2581      64 -76.2581      65 -76.2611
      66 -76.2611      67 -76.1214      68 -76.1214      69 -76.4804      70 -76.4804
      71 -76.4185      72 -76.4185      73 -76.1637      74 -76.1637      75 -81.5255
      76 -79.3465      77 -81.9289      78 -78.4934      79 -78.4934      80 -82.0854
      81 -82.0854      82 -81.7046      83 -81.7046      84 -77.6849      85 -77.6849
      86 -80.3588      87 -42.5605      88 -44.1190      89 -41.3116      90 -41.3116
      91 -42.8453      92 -42.8453      93 -42.7495      94 -42.7495      95 -44.2128
      96 -44.2128      97 -44.2799      98 -44.2799      99 -44.2879     100 -44.2879
     101 -42.5419     102 -42.5419     103 -43.2136     104 -43.2136     105 -41.6725
     106 -41.6742     107 -45.1996     108 -45.0273     109 -42.4279     110 -45.4588
     111 -44.1667     112 -45.5665     113 -42.3501     114 -42.3501     115 -41.3150
     116 -41.3150     117 -45.6610     118 -45.6610     119 -45.1794     120 -45.1794
     121 -45.3570     122 -45.3570     123 -44.4150     124 -44.4150     125 -41.6307
     126 -41.6307     127 -39.7431     128 -39.7431     129 -41.5745     130 -43.6677
 
 
 
 E-fermi :  -2.2867     XC(G=0):  -4.1881     alpha+bet : -3.1975

 Fermi energy:        -2.2867303781

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0908      2.00000
      2     -31.9612      2.00000
      3     -31.3933      2.00000
      4     -31.3933      2.00000
      5     -30.3348      2.00000
      6     -30.2381      2.00000
      7     -30.2376      2.00000
      8     -30.1449      2.00000
      9     -28.9695      2.00000
     10     -28.9630      2.00000
     11     -28.8748      2.00000
     12     -28.8684      2.00000
     13     -26.5971      2.00000
     14     -26.5946      2.00000
     15     -26.4700      2.00000
     16     -26.1373      2.00000
     17     -26.1354      2.00000
     18     -26.0884      2.00000
     19     -25.6455      2.00000
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    251      -4.3682      2.00000
    252      -4.3328      2.00000
    253      -4.3181      2.00000
    254      -4.2902      2.00000
    255      -4.2599      2.00000
    256      -4.2396      2.00000
    257      -4.2064      2.00000
    258      -4.1618      2.00000
    259      -4.1411      2.00000
    260      -4.1010      2.00000
    261      -4.0569      2.00000
    262      -4.0461      2.00000
    263      -3.9280      2.00000
    264      -3.9243      2.00000
    265      -3.9099      2.00000
    266      -3.7592      2.00000
    267      -3.6504      2.00000
    268      -3.5737      2.00000
    269      -2.7141      2.00000
    270      -2.7017      2.00000
    271      -2.6161      2.00000
    272      -2.5939      2.00000
    273      -2.5467      2.00000
    274      -2.5450      2.00000
    275      -2.4246      1.99990
    276      -2.4167      1.99976
    277      -2.3867      1.99533
    278      -2.3431      1.88897
    279      -2.3235      1.70158
    280      -2.3010      1.31414
    281      -2.2854      0.96960
    282      -2.2562      0.38714
    283      -1.4286      0.00000
    284      -1.0917      0.00000
    285      -1.0222      0.00000
    286      -0.9206      0.00000
    287       0.3055      0.00000
    288       0.3256      0.00000
    289       0.4897      0.00000
    290       0.4920      0.00000
    291       0.5655      0.00000
    292       0.6680      0.00000
    293       0.7499      0.00000
    294       0.8230      0.00000
    295       1.0742      0.00000
    296       1.2275      0.00000
    297       1.3116      0.00000
    298       1.3923      0.00000
    299       1.4727      0.00000
    300       1.5530      0.00000
    301       1.6436      0.00000
    302       1.6891      0.00000
    303       1.8004      0.00000
    304       1.9025      0.00000
    305       1.9150      0.00000
    306       2.0173      0.00000
    307       2.0483      0.00000
    308       2.1224      0.00000
    309       2.1551      0.00000
    310       2.2221      0.00000
    311       2.2541      0.00000
    312       2.3730      0.00000
    313       2.3900      0.00000
    314       2.4704      0.00000
    315       2.4753      0.00000
    316       2.5612      0.00000
    317       2.5702      0.00000
    318       2.6248      0.00000
    319       2.6925      0.00000
    320       2.7131      0.00000
    321       2.7449      0.00000
    322       2.7540      0.00000
    323       2.8169      0.00000
    324       2.8498      0.00000
    325       2.8925      0.00000
    326       2.9125      0.00000
    327       2.9476      0.00000
    328       3.0201      0.00000
    329       3.0841      0.00000
    330       3.1125      0.00000
    331       3.1746      0.00000
    332       3.1834      0.00000
    333       3.1874      0.00000
    334       3.2080      0.00000
    335       3.2911      0.00000
    336       3.3347      0.00000
    337       3.3460      0.00000
    338       3.3937      0.00000
    339       3.4393      0.00000
    340       3.4565      0.00000
    341       3.4977      0.00000
    342       3.5289      0.00000
    343       3.5669      0.00000
    344       3.6034      0.00000
    345       3.6332      0.00000
    346       3.6546      0.00000
    347       3.6819      0.00000
    348       3.7410      0.00000
    349       3.7783      0.00000
    350       3.8739      0.00000
    351       3.9494      0.00000
    352       3.9603      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.668  -0.295  -0.000  -0.007   0.001  -0.000  -0.007   0.001
 -0.295  -1.865  -0.000  -0.009   0.002  -0.000  -0.009   0.001
 -0.000  -0.000 -17.288  -0.000  -0.000 -17.023  -0.000  -0.000
 -0.007  -0.009  -0.000 -17.299  -0.007  -0.000 -17.034  -0.006
  0.001   0.002  -0.000  -0.007 -17.297  -0.000  -0.006 -17.032
 -0.000  -0.000 -17.023  -0.000  -0.000 -16.754  -0.000  -0.000
 -0.007  -0.009  -0.000 -17.034  -0.006  -0.000 -16.765  -0.006
  0.001   0.001  -0.000  -0.006 -17.032  -0.000  -0.006 -16.763
 -0.000  -0.000   0.002  -0.000  -0.000   0.002  -0.000  -0.000
 -0.000  -0.000  -0.008  -0.000  -0.000  -0.008  -0.000  -0.000
 -0.003  -0.001   0.000  -0.011  -0.001   0.000  -0.010  -0.001
 -0.005  -0.001  -0.000   0.002  -0.008  -0.000   0.001  -0.008
 -0.004  -0.001   0.000  -0.000   0.002   0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.145   0.027   0.000   0.147  -0.027   0.000   0.000   0.002   0.004   0.003
 -0.003   0.273   0.000   0.277  -0.011   0.000  -0.195  -0.001   0.000   0.000  -0.004  -0.024  -0.012
  0.000   0.000   4.199   0.000   0.000  -2.134   0.000   0.000  -0.022   0.072   0.000   0.000   0.000
 -0.145   0.277   0.000   3.310  -0.830   0.000  -1.382   0.739   0.000   0.000   0.087  -0.045  -0.034
  0.027  -0.011   0.000  -0.830   3.266   0.000   0.739  -1.317   0.000   0.000  -0.025   0.004   0.027
  0.000   0.000  -2.134   0.000   0.000   2.084   0.000   0.000   0.016  -0.051   0.000   0.000   0.000
  0.147  -0.195   0.000  -1.382   0.739   0.000   1.462  -0.651   0.000   0.000  -0.060   0.038   0.030
 -0.027  -0.001   0.000   0.739  -1.317   0.000  -0.651   1.379   0.000   0.000   0.023   0.010  -0.026
  0.000   0.000  -0.022   0.000   0.000   0.016   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.072   0.000   0.000  -0.051   0.000   0.000  -0.004   0.013   0.000   0.000   0.000
  0.002  -0.004   0.000   0.087  -0.025   0.000  -0.060   0.023   0.000   0.000   0.005  -0.002  -0.000
  0.004  -0.024   0.000  -0.045   0.004   0.000   0.038   0.010   0.000   0.000  -0.002   0.005  -0.000
  0.003  -0.012   0.000  -0.034   0.027   0.000   0.030  -0.026   0.000   0.000  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193722
  Edisp (eV):   -9.18500

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  106158.03127105525.44244************     0.00000    -0.00000   227.97218
  Hartree115200.76741114969.00108************    -0.00000    -0.00000   225.15431
  E(xc)   -2502.18425 -2504.57790 -2501.83802    -0.00000    -0.00000     1.06803
  Local  ************************213634.61329     0.00000     0.00000  -440.29931
  n-local  -661.80248  -665.61644  -673.78583    -0.00000    -0.00000    -6.29905
  augment   147.83195   159.57819   160.82167    -0.00000    -0.00000    -1.15943
  Kinetic 10123.69571 10294.14309 10269.34215    -0.00000     0.00000   -12.21408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.74950   -10.00585    -7.45931    -0.00000     0.00000    -0.03115
  -------------------------------------------------------------------------------------
  Total       6.12557     8.79201     4.55737     0.00000     0.00000    -5.80849
  in kB       2.66366     3.82314     1.98174     0.00000     0.00000    -2.52578
  external pressure =        2.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.123E+03 0.283E-12 0.720E+03   -.122E+03 0.480E-13 -.724E+03   -.565E+00 0.000E+00 0.354E+01   0.157E-01 0.133E-11 -.483E-02
   -.883E+02 0.425E-11 0.489E+02   0.887E+02 0.327E-13 -.517E+02   -.377E+00 0.000E+00 0.275E+01   0.221E-02 0.655E-12 0.148E-01
   0.665E+02 -.676E+02 0.694E+02   -.667E+02 0.672E+02 -.735E+02   -.577E-01 0.382E+00 0.385E+01   0.664E-02 0.156E-02 0.363E-01
   0.665E+02 0.676E+02 0.694E+02   -.667E+02 -.672E+02 -.735E+02   -.577E-01 -.382E+00 0.385E+01   0.664E-02 -.156E-02 0.363E-01
   -.790E+02 -.283E-13 0.702E+02   0.793E+02 -.298E-13 -.727E+02   -.338E+00 0.000E+00 0.263E+01   -.595E-02 -.665E-12 0.116E-01
   0.812E+02 0.510E-12 0.696E+03   -.809E+02 0.977E-14 -.701E+03   -.201E+00 0.000E+00 0.422E+01   -.329E-01 -.887E-12 0.842E-01
   -.567E+02 -.826E+02 0.712E+03   0.569E+02 0.821E+02 -.717E+03   -.137E+00 0.372E+00 0.404E+01   -.389E-01 0.294E-01 0.270E-01
   -.567E+02 0.826E+02 0.712E+03   0.569E+02 -.821E+02 -.717E+03   -.137E+00 -.372E+00 0.404E+01   -.389E-01 -.294E-01 0.270E-01
   0.350E+01 -.244E+01 0.913E+02   -.326E+01 0.190E+01 -.931E+02   -.379E+00 0.683E+00 0.163E+01   0.150E-02 -.175E-02 0.175E-02
   0.350E+01 0.244E+01 0.913E+02   -.326E+01 -.190E+01 -.931E+02   -.379E+00 -.683E+00 0.163E+01   0.150E-02 0.175E-02 0.175E-02
   0.162E+01 0.828E+01 -.251E+03   -.147E+01 -.791E+01 0.250E+03   -.203E+00 -.204E+00 0.114E+01   0.418E-04 -.240E-02 0.224E-02
   0.162E+01 -.828E+01 -.251E+03   -.147E+01 0.791E+01 0.250E+03   -.203E+00 0.204E+00 0.114E+01   0.418E-04 0.240E-02 0.224E-02
   0.120E+02 -.377E-12 -.286E+03   -.131E+02 -.760E-14 0.283E+03   0.115E+01 0.000E+00 0.245E+01   -.283E-02 0.151E-12 0.324E-02
   0.254E+02 -.540E-12 -.292E+03   -.255E+02 0.356E-14 0.291E+03   0.429E-01 0.000E+00 0.147E+01   -.269E-02 -.710E-13 0.533E-02
   0.578E+01 -.121E+02 -.248E+03   -.597E+01 0.112E+02 0.246E+03   0.954E-01 0.698E+00 0.143E+01   0.293E-03 0.130E-02 0.284E-02
   0.578E+01 0.121E+02 -.248E+03   -.597E+01 -.112E+02 0.246E+03   0.954E-01 -.698E+00 0.143E+01   0.293E-03 -.130E-02 0.284E-02
   0.301E+01 0.547E+01 -.427E+03   -.177E+01 -.529E+01 0.419E+03   -.137E+01 -.425E+00 0.791E+01   -.285E-02 0.352E-02 0.164E-02
   0.301E+01 -.547E+01 -.427E+03   -.177E+01 0.529E+01 0.419E+03   -.137E+01 0.425E+00 0.791E+01   -.285E-02 -.352E-02 0.164E-02
   0.128E+01 -.754E+01 -.430E+03   0.354E+00 0.816E+01 0.423E+03   -.162E+01 -.420E+00 0.672E+01   -.250E-02 -.617E-02 0.112E-01
   0.128E+01 0.754E+01 -.430E+03   0.354E+00 -.816E+01 0.423E+03   -.162E+01 0.420E+00 0.672E+01   -.250E-02 0.617E-02 0.112E-01
   0.331E+01 -.101E+01 0.790E+03   -.416E+01 -.552E+00 -.795E+03   0.107E+01 0.143E+01 0.515E+01   -.821E-03 0.219E-02 -.618E-02
   0.331E+01 0.101E+01 0.790E+03   -.416E+01 0.552E+00 -.795E+03   0.107E+01 -.143E+01 0.515E+01   -.821E-03 -.219E-02 -.618E-02
   -.591E+01 0.158E+02 0.775E+03   0.419E+01 -.161E+02 -.777E+03   0.161E+01 0.484E+00 0.179E+01   0.403E-02 0.285E-01 0.570E-01
   -.591E+01 -.158E+02 0.775E+03   0.419E+01 0.161E+02 -.777E+03   0.161E+01 -.484E+00 0.179E+01   0.403E-02 -.285E-01 0.570E-01
   0.803E+02 -.152E-12 0.181E+02   -.805E+02 0.588E-14 -.187E+02   0.294E+00 0.000E+00 0.542E+00   -.486E-02 0.513E-12 0.808E-02
   -.717E+02 -.355E-11 -.502E+03   0.718E+02 0.180E-13 0.501E+03   -.724E-01 0.000E+00 0.715E+00   0.675E-02 -.462E-12 0.853E-02
   -.459E+02 -.936E+02 -.203E+03   0.463E+02 0.939E+02 0.202E+03   -.311E+00 -.328E+00 0.927E+00   -.763E-03 0.836E-03 0.113E-01
   -.459E+02 0.936E+02 -.203E+03   0.463E+02 -.939E+02 0.202E+03   -.311E+00 0.328E+00 0.927E+00   -.763E-03 -.836E-03 0.113E-01
   -.111E+02 0.127E-11 0.377E+03   0.117E+02 -.284E-13 -.379E+03   -.765E+00 0.000E+00 0.227E+01   0.140E-01 -.692E-12 0.344E-01
   0.516E+02 0.207E-11 0.810E+03   -.523E+02 -.147E-13 -.812E+03   0.734E+00 0.000E+00 0.169E+01   -.151E-01 -.104E-11 0.265E-01
   0.143E+02 -.878E+02 0.537E+03   -.147E+02 0.876E+02 -.538E+03   0.288E+00 0.314E+00 0.160E+01   0.102E-01 0.179E-01 0.195E-01
   0.143E+02 0.878E+02 0.537E+03   -.147E+02 -.876E+02 -.538E+03   0.288E+00 -.314E+00 0.160E+01   0.102E-01 -.179E-01 0.195E-01
   -.618E+02 -.223E+03 -.713E+03   0.669E+02 0.256E+03 0.732E+03   -.506E+01 -.329E+02 -.186E+02   0.131E-02 -.825E-03 0.104E-01
   -.618E+02 0.223E+03 -.713E+03   0.669E+02 -.256E+03 0.732E+03   -.506E+01 0.329E+02 -.186E+02   0.131E-02 0.825E-03 0.104E-01
   -.613E+02 0.231E+03 -.675E+03   0.653E+02 -.265E+03 0.691E+03   -.404E+01 0.340E+02 -.156E+02   -.824E-03 -.218E-02 0.563E-02
   -.613E+02 -.231E+03 -.675E+03   0.653E+02 0.265E+03 0.691E+03   -.404E+01 -.340E+02 -.156E+02   -.824E-03 0.218E-02 0.563E-02
   0.256E+03 -.234E+02 -.456E+03   -.296E+03 0.307E+02 0.451E+03   0.400E+02 -.723E+01 0.516E+01   -.856E-03 0.297E-02 0.109E-02
   0.256E+03 0.234E+02 -.456E+03   -.296E+03 -.307E+02 0.451E+03   0.400E+02 0.723E+01 0.516E+01   -.856E-03 -.297E-02 0.109E-02
   -.903E+02 -.175E+03 -.664E+03   0.109E+03 0.202E+03 0.678E+03   -.187E+02 -.279E+02 -.144E+02   -.114E-01 0.258E-02 0.779E-02
   -.903E+02 0.175E+03 -.664E+03   0.109E+03 -.202E+03 0.678E+03   -.187E+02 0.279E+02 -.144E+02   -.114E-01 -.258E-02 0.779E-02
   -.893E+02 0.177E+03 -.632E+03   0.108E+03 -.208E+03 0.644E+03   -.189E+02 0.314E+02 -.118E+02   -.114E-01 -.551E-02 0.133E-01
   -.893E+02 -.177E+03 -.632E+03   0.108E+03 0.208E+03 0.644E+03   -.189E+02 -.314E+02 -.118E+02   -.114E-01 0.551E-02 0.133E-01
   0.238E+03 0.197E+02 -.500E+03   -.276E+03 -.276E+02 0.499E+03   0.386E+02 0.787E+01 0.184E+01   -.346E-02 -.476E-02 0.570E-02
   0.238E+03 -.197E+02 -.500E+03   -.276E+03 0.276E+02 0.499E+03   0.386E+02 -.787E+01 0.184E+01   -.346E-02 0.476E-02 0.570E-02
   -.763E+02 -.360E+02 0.975E+02   0.917E+02 0.387E+02 -.150E+03   -.151E+02 -.279E+01 0.515E+02   0.738E-02 0.141E-02 0.767E-02
   -.763E+02 0.360E+02 0.975E+02   0.917E+02 -.387E+02 -.150E+03   -.151E+02 0.279E+01 0.515E+02   0.738E-02 -.141E-02 0.767E-02
   -.480E+02 -.185E+01 0.120E+03   0.592E+02 0.354E+01 -.172E+03   -.110E+02 -.168E+01 0.520E+02   0.169E-02 0.146E-03 0.121E-01
   -.480E+02 0.185E+01 0.120E+03   0.592E+02 -.354E+01 -.172E+03   -.110E+02 0.168E+01 0.520E+02   0.169E-02 -.146E-03 0.121E-01
   0.765E+02 0.140E-11 -.648E+03   -.489E+02 0.565E-14 0.658E+03   -.272E+02 0.000E+00 -.102E+02   -.266E-02 -.281E-12 0.254E-01
   0.628E+00 0.804E+02 -.203E+02   0.707E+00 -.437E+02 0.227E+02   -.133E+01 -.367E+02 -.250E+01   0.140E-01 -.109E-02 0.795E-02
   0.628E+00 -.804E+02 -.203E+02   0.707E+00 0.437E+02 0.227E+02   -.133E+01 0.367E+02 -.250E+01   0.140E-01 0.109E-02 0.795E-02
   -.104E+03 -.417E+02 -.814E+03   0.124E+03 0.296E+02 0.842E+03   -.205E+02 0.122E+02 -.282E+02   -.333E-02 -.229E-02 0.642E-02
   -.104E+03 0.417E+02 -.814E+03   0.124E+03 -.296E+02 0.842E+03   -.205E+02 -.122E+02 -.282E+02   -.333E-02 0.229E-02 0.642E-02
   -.719E+02 0.216E+02 -.785E+03   0.753E+02 -.174E+01 0.813E+03   -.349E+01 -.199E+02 -.276E+02   -.819E-02 0.167E-02 0.123E-01
   -.719E+02 -.216E+02 -.785E+03   0.753E+02 0.174E+01 0.813E+03   -.349E+01 0.199E+02 -.276E+02   -.819E-02 -.167E-02 0.123E-01
   0.191E+02 0.398E+02 0.234E+02   -.426E+02 -.212E+02 -.436E+02   0.237E+02 -.187E+02 0.202E+02   -.369E-02 -.653E-02 -.260E-02
   0.191E+02 -.398E+02 0.234E+02   -.426E+02 0.212E+02 -.436E+02   0.237E+02 0.187E+02 0.202E+02   -.369E-02 0.653E-02 -.260E-02
   -.882E+01 -.857E-12 0.632E+03   -.231E+02 0.252E-14 -.667E+03   0.317E+02 0.000E+00 0.353E+02   -.656E-02 0.819E-12 0.425E-02
   0.784E+02 -.228E+03 0.985E+03   -.971E+02 0.266E+03 -.101E+04   0.190E+02 -.385E+02 0.234E+02   -.193E-01 0.524E-01 0.621E-02
   0.784E+02 0.228E+03 0.985E+03   -.971E+02 -.266E+03 -.101E+04   0.190E+02 0.385E+02 0.234E+02   -.193E-01 -.524E-01 0.621E-02
   0.991E+02 0.285E+03 0.865E+03   -.122E+03 -.329E+03 -.871E+03   0.226E+02 0.438E+02 0.629E+01   0.259E-01 0.290E-01 0.111E-01
   0.991E+02 -.285E+03 0.865E+03   -.122E+03 0.329E+03 -.871E+03   0.226E+02 -.438E+02 0.629E+01   0.259E-01 -.290E-01 0.111E-01
   -.239E+03 0.385E+01 0.980E+03   0.283E+03 -.689E+01 -.100E+04   -.442E+02 0.319E+01 0.210E+02   -.365E-01 0.207E-01 0.582E-02
   -.239E+03 -.385E+01 0.980E+03   0.283E+03 0.689E+01 -.100E+04   -.442E+02 -.319E+01 0.210E+02   -.365E-01 -.207E-01 0.582E-02
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 -----------------------------------------------------------------------------------------------
   -.558E+01 0.103E-09 -.271E+03   -.810E-12 -.237E-12 0.194E-11   0.569E+01 0.000E+00 0.269E+03   -.840E-01 0.172E-11 0.117E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.89656      8.02780      2.23513         0.177981      0.000000     -0.247054
      4.94204      8.02780      5.17250        -0.074496      0.000000      0.165604
      5.47961     12.91978      4.70352        -0.105252      0.048969     -0.106669
      5.47961      3.13582      4.70352        -0.105252     -0.048969     -0.106669
      0.31486      0.00000      5.06359        -0.060680      0.000000      0.144349
      3.67184      0.00000      2.37885         0.031262      0.000000     -0.271146
      2.75634      5.17399      2.48471        -0.040642     -0.071284     -0.198420
      2.75634     10.88161      2.48471        -0.040642      0.071284     -0.198420
      9.06179     11.88651      3.66181        -0.152132      0.144343     -0.181436
      9.06179      4.16909      3.66181        -0.152132     -0.144343     -0.181436
      1.14399     11.75098      8.57330        -0.059671      0.106969      0.047772
      1.14399      4.30462      8.57330        -0.059671     -0.106969      0.047772
      8.25168      0.00000      8.90235         0.063790      0.000000      0.048237
      3.41579      8.02780      8.93572        -0.127627      0.000000     -0.067578
      6.03521     12.42187      8.57300        -0.098620     -0.158645     -0.106113
      6.03521      3.63373      8.57300        -0.098620      0.158645     -0.106113
      8.49933     13.40395      7.12280        -0.109713     -0.226058      0.390427
      8.49933      2.65165      7.12280        -0.109713      0.226058      0.390427
      3.72892     10.73153      7.21154         0.014827      0.174114     -0.490247
      3.72892      5.32407      7.21154         0.014827     -0.174114     -0.490247
      9.42709      5.36532      0.90399         0.219176     -0.125274      0.193349
      9.42709     10.69028      0.90399         0.219176      0.125274      0.193349
      4.67665      2.82912      1.08385        -0.097602      0.268062     -0.431493
      4.67665     13.22648      1.08385        -0.097602     -0.268062     -0.431493
      1.56627      8.02780      5.20552         0.103708      0.000000     -0.061546
      7.78157      8.02780      7.40865         0.073652      0.000000      0.109334
      2.77304     14.19210      6.04971         0.023183     -0.066543      0.025562
      2.77304      1.86350      6.04971         0.023183      0.066543      0.025562
      6.86469      0.00000      3.89439        -0.190239      0.000000      0.292888
      0.59464      0.00000      2.19960         0.023071      0.000000     -0.046106
      5.70234      6.04509      3.09560        -0.087354      0.030404      0.033730
      5.70234     10.01051      3.09560        -0.087354     -0.030404      0.033730
      4.26999     11.89767      7.98760         0.035828      0.105184      0.255244
      4.26999      4.15793      7.98760         0.035828     -0.105184      0.255244
      8.98249     12.16424      7.85267        -0.030301      0.199462     -0.019858
      8.98249      3.89136      7.85267        -0.030301     -0.199462     -0.019858
      7.01080     13.41499      7.26695         0.012505      0.112041      0.000154
      7.01080      2.64061      7.26695         0.012505     -0.112041      0.000154
      9.05276     14.59363      7.88223        -0.017663     -0.139720      0.182496
      9.05276      1.46197      7.88223        -0.017663      0.139720      0.182496
      4.29687      9.48143      7.83661        -0.096330     -0.083772      0.271800
      4.29687      6.57417      7.83661        -0.096330      0.083772      0.271800
      2.24463     10.73752      7.40924         0.143270     -0.090193      0.129500
      2.24463      5.31808      7.40924         0.143270      0.090193      0.129500
      8.90706     13.47454      5.75943         0.240605     -0.045803     -0.574333
      8.90706      2.58106      5.75943         0.240605      0.045803     -0.574333
      4.05144     10.78419      5.80877         0.117320     -0.005215     -0.020516
      4.05144      5.27141      5.80877         0.117320      0.005215     -0.020516
      1.59426      8.02780      8.10046         0.352123      0.000000     -0.114603
      7.61587     10.91714      5.02909         0.030418     -0.007722     -0.051916
      7.61587      5.13846      5.02909         0.030418      0.007722     -0.051916
      1.91050     13.58077      8.74892         0.004049      0.043923     -0.243616
      1.91050      2.47483      8.74892         0.004049     -0.043923     -0.243616
      6.73703     10.57239      8.71946        -0.050878     -0.101519     -0.072995
      6.73703      5.48321      8.71946        -0.050878      0.101519     -0.072995
      0.76442     10.98486      5.02833         0.144971     -0.053818     -0.063461
      0.76442      5.07074      5.02833         0.144971      0.053818     -0.063461
      2.86323      8.02780      2.33590        -0.259290      0.000000      0.413488
      4.06540      4.03033      0.46986         0.238115     -0.232347      0.020093
      4.06540     12.02527      0.46986         0.238115      0.232347      0.020093
      8.75603      4.05676      0.80560         0.019122     -0.089300     -0.197169
      8.75603     11.99884      0.80560         0.019122      0.089300     -0.197169
      1.20746      5.27793      0.37768        -0.503566      0.169302      0.094753
      1.20746     10.77767      0.37768        -0.503566     -0.169302      0.094753
      8.65603      6.45681      0.29853         0.113582     -0.192254     -0.072029
      8.65603      9.59879      0.29853         0.113582      0.192254     -0.072029
      4.30198      1.60435      0.35015         0.075464      0.118764     -0.037852
      4.30198     14.45125      0.35015         0.075464     -0.118764     -0.037852
      6.17123      2.96829      1.06208         0.006564     -0.018092     -0.045901
      6.17123     13.08731      1.06208         0.006564      0.018092     -0.045901
      9.51932      5.65469      2.44888         0.053451      0.124710      0.022049
      9.51932     10.40091      2.44888         0.053451     -0.124710      0.022049
      4.21281      2.71235      2.51101        -0.120897     -0.052288      0.641136
      4.21281     13.34325      2.51101        -0.120897      0.052288      0.641136
      5.16590      8.02780     10.08256        -0.165413      0.000000      0.356884
      6.35672      0.00000      8.59523         0.610327      0.000000     -0.179773
      0.42165      0.00000     10.11251        -0.357815      0.000000      0.617706
      0.92170      2.72474      3.42646         0.130624     -0.024060      0.022455
      0.92170     13.33086      3.42646         0.130624      0.024060      0.022455
      5.80149     13.37178     10.33572         0.006123     -0.010732     -0.219358
      5.80149      2.68382     10.33572         0.006123      0.010732     -0.219358
      0.74659     10.64782     10.17787         0.143283     -0.148508     -0.059131
      0.74659      5.40778     10.17787         0.143283      0.148508     -0.059131
      7.56511      2.92102      3.14550         0.147647     -0.028643     -0.176075
      7.56511     13.13458      3.14550         0.147647      0.028643     -0.176075
      5.43984      0.00000      6.27083         0.219763      0.000000     -0.213864
      1.50724      8.02780      7.07115         0.015186      0.000000      0.119023
      0.69877      8.02780      8.46650        -0.430099      0.000000      0.055162
      6.91351     10.51659      4.38069         0.119296     -0.014353      0.097149
      6.91351      5.53901      4.38069         0.119296      0.014353      0.097149
      8.01947     10.16959      5.51021        -0.027137      0.038537     -0.098143
      8.01947      5.88601      5.51021        -0.027137     -0.038537     -0.098143
      2.38432     13.74116      7.81907        -0.070357      0.131135      0.221190
      2.38432      2.31444      7.81907        -0.070357     -0.131135      0.221190
      1.08892     14.11832      8.61547         0.023432      0.128534      0.005870
      1.08892      1.93728      8.61547         0.023432     -0.128534      0.005870
      7.48866     10.24912      8.15547        -0.363931     -0.113576      0.179664
      7.48866      5.80648      8.15547        -0.363931      0.113576      0.179664
      5.97073      9.97668      8.48085         0.278652     -0.006226     -0.012039
      5.97073      6.07892      8.48085         0.278652      0.006226     -0.012039
      0.94267     10.01453      4.92834         0.017381      0.032545      0.005979
      0.94267      6.04107      4.92834         0.017381     -0.032545      0.005979
      1.33690     11.27350      5.75967         0.043152     -0.008795     -0.087909
      1.33690      4.78210      5.75967         0.043152      0.008795     -0.087909
      2.66456      8.02780      3.30211        -0.023274      0.000000     -0.360173
      3.83065      8.02780      2.26096         0.403668      0.000000     -0.075212
      5.25154      8.02780     11.05772         0.025109      0.000000     -0.300891
      6.05391      8.02780      9.66820         0.237988      0.000000     -0.042901
      5.84631      0.00000      7.24514        -0.086536      0.000000      0.085614
      0.52085      0.00000     11.09399        -0.065291      0.000000     -0.521898
      5.60518      0.00000      9.18530        -0.602407      0.000000      0.537533
      1.31799      0.00000      9.72394         0.190602      0.000000      0.011621
      1.61876      2.57270      4.10063        -0.080732      0.029981     -0.150115
      1.61876     13.48290      4.10063        -0.080732     -0.029981     -0.150115
      0.86741      1.88355      2.86554        -0.041910      0.202046      0.024948
      0.86741     14.17205      2.86554        -0.041910     -0.202046      0.024948
      4.86047     13.45715     10.60228         0.065643      0.124326      0.137419
      4.86047      2.59845     10.60228         0.065643     -0.124326      0.137419
      6.20368     14.28444     10.35751        -0.131887     -0.050362      0.081962
      6.20368      1.77116     10.35751        -0.131887      0.050362      0.081962
      9.39670     10.46495     10.32625         0.063692     -0.214331      0.155705
      9.39670      5.59065     10.32625         0.063692      0.214331      0.155705
      1.26459      9.77997     10.27160        -0.250191      0.153449      0.102306
      1.26459      6.27563     10.27160        -0.250191     -0.153449      0.102306
      7.76753      1.96003      3.16355        -0.063137      0.223600     -0.023756
      7.76753     14.09557      3.16355        -0.063137     -0.223600     -0.023756
      7.01877      3.03519      2.24065         0.122870     -0.043363      0.102235
      7.01877     13.02041      2.24065         0.122870      0.043363      0.102235
      6.02402      0.00000      5.30212         0.105793      0.000000      0.042792
      4.46489      0.00000      6.19065        -0.299535      0.000000      0.093716
 -----------------------------------------------------------------------------------
    total drift:                                0.021737      0.000000      0.020646


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -662.1796526264 eV

  energy  without entropy=     -662.0968156103  energy(sigma->0) =     -662.13823412
 
 d Force = 0.3637354E-01[ 0.598E-03, 0.721E-01]  d Energy = 0.3628902E-01 0.845E-04
 d Force = 0.2903982E+03[ 0.291E+03, 0.290E+03]  d Ewald  = 0.2903985E+03-0.316E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8579915E-01  (-0.1145612E+02)
 number of electron     559.9999957 magnetization 
 augmentation part       34.5454650 magnetization 

  free energy =  -0.652908968924E+03  energy without entropy=  -0.652835531561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5906019E+00  (-0.6088937E+00)
 number of electron     559.9999962 magnetization 
 augmentation part       34.1771472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1632
  0.1632

  free energy =  -0.653499570817E+03  energy without entropy=  -0.653486102556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1834261E+00  (-0.8925187E+00)
 number of electron     559.9999954 magnetization 
 augmentation part       34.7242052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4582
  0.8196  0.0967

  free energy =  -0.653316144692E+03  energy without entropy=  -0.653256634706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1148529E-01  (-0.2456043E+00)
 number of electron     559.9999956 magnetization 
 augmentation part       34.3296494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3511
  0.8483  0.1024  0.1024

  free energy =  -0.653327629980E+03  energy without entropy=  -0.653276570910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1236106E+00  (-0.1748497E+00)
 number of electron     559.9999956 magnetization 
 augmentation part       34.6541107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4537
  0.8177  0.8177  0.0898  0.0898

  free energy =  -0.653204019343E+03  energy without entropy=  -0.653148437396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4008734E-01  (-0.1609342E-01)
 number of electron     559.9999956 magnetization 
 augmentation part       34.6163960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  1.7295  1.0336  0.4481  0.0915  0.0915

  free energy =  -0.653163932006E+03  energy without entropy=  -0.653093583897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2747095E-01  (-0.7078038E-01)
 number of electron     559.9999959 magnetization 
 augmentation part       34.3471739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7366
  2.1296  1.0078  0.5672  0.5320  0.0914  0.0914

  free energy =  -0.653191402959E+03  energy without entropy=  -0.653117023002E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3773179E-01  (-0.5261612E-01)
 number of electron     559.9999957 magnetization 
 augmentation part       34.5094370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7231
  2.2547  0.9836  0.6112  0.6112  0.4179  0.0914  0.0914

  free energy =  -0.653153671171E+03  energy without entropy=  -0.653071385021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.5433877E-04  (-0.1558162E-02)
 number of electron     559.9999957 magnetization 
 augmentation part       34.5136541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.3830  1.0575  1.0575  0.5941  0.5941  0.4293  0.0914  0.0914

  free energy =  -0.653153725510E+03  energy without entropy=  -0.653072325392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.9361438E-04  (-0.5027442E-03)
 number of electron     559.9999957 magnetization 
 augmentation part       34.5136541 magnetization 

  free energy =  -0.653153631895E+03  energy without entropy=  -0.653071403735E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3928       2 -39.3699       3 -38.6163       4 -38.6163       5 -39.2190
       6 -37.5616       7 -37.4792       8 -37.4792       9 -42.3772      10 -42.3772
      11 -45.0910      12 -45.0910      13 -45.0918      14 -44.9535      15 -45.2780
      16 -45.2780      17-100.5189      18-100.5189      19-100.3842      20-100.3842
      21 -96.3802      22 -96.3802      23 -96.3208      24 -96.3208      25 -97.7815
      26 -97.8941      27 -97.6321      28 -97.6321      29 -97.4530      30 -95.9658
      31 -96.2919      32 -96.2919      33 -80.1606      34 -80.1606      35 -80.3349
      36 -80.3349      37 -80.2952      38 -80.2952      39 -80.3630      40 -80.3630
      41 -80.1936      42 -80.1936      43 -80.2495      44 -80.2495      45 -79.5945
      46 -79.5945      47 -79.4315      48 -79.4315      49 -80.0912      50 -78.7497
      51 -78.7497      52 -80.5258      53 -80.5258      54 -81.0663      55 -81.0663
      56 -79.2047      57 -79.2047      58 -77.6757      59 -76.1427      60 -76.1427
      61 -76.2331      62 -76.2331      63 -76.2799      64 -76.2799      65 -76.2383
      66 -76.2383      67 -76.1129      68 -76.1129      69 -76.4620      70 -76.4620
      71 -76.3912      72 -76.3912      73 -76.0659      74 -76.0659      75 -81.5090
      76 -79.3445      77 -81.9568      78 -78.4723      79 -78.4723      80 -82.1094
      81 -82.1094      82 -81.6767      83 -81.6767      84 -77.6842      85 -77.6842
      86 -80.3870      87 -42.5415      88 -43.9483      89 -41.2782      90 -41.2782
      91 -42.8420      92 -42.8420      93 -42.8105      94 -42.8105      95 -44.2673
      96 -44.2673      97 -44.3102      98 -44.3102      99 -44.3536     100 -44.3536
     101 -42.5263     102 -42.5263     103 -43.2177     104 -43.2177     105 -41.7305
     106 -41.5880     107 -45.2588     108 -44.9502     109 -42.5750     110 -45.5779
     111 -43.9949     112 -45.4883     113 -42.3519     114 -42.3519     115 -41.2812
     116 -41.2812     117 -45.6882     118 -45.6882     119 -45.2385     120 -45.2385
     121 -45.2976     122 -45.2976     123 -44.3312     124 -44.3312     125 -41.6721
     126 -41.6721     127 -39.7684     128 -39.7684     129 -41.5450     130 -43.6207
 
 
 
 E-fermi :  -2.2826     XC(G=0):  -4.1885     alpha+bet : -3.1975

 Fermi energy:        -2.2825901295

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0991      2.00000
      2     -31.9552      2.00000
      3     -31.3632      2.00000
      4     -31.3631      2.00000
      5     -30.3025      2.00000
      6     -30.2232      2.00000
      7     -30.2226      2.00000
      8     -30.1368      2.00000
      9     -28.9485      2.00000
     10     -28.9419      2.00000
     11     -28.8260      2.00000
     12     -28.8196      2.00000
     13     -26.6378      2.00000
     14     -26.6354      2.00000
     15     -26.5038      2.00000
     16     -26.0855      2.00000
     17     -26.0806      2.00000
     18     -26.0792      2.00000
     19     -25.6802      2.00000
     20     -25.6735      2.00000
     21     -25.1720      2.00000
     22     -25.1709      2.00000
     23     -24.9918      2.00000
     24     -24.8897      2.00000
     25     -24.8897      2.00000
     26     -24.8536      2.00000
     27     -24.8454      2.00000
     28     -24.8004      2.00000
     29     -24.7838      2.00000
     30     -24.7801      2.00000
     31     -24.7777      2.00000
     32     -24.7430      2.00000
     33     -24.7392      2.00000
     34     -24.6882      2.00000
     35     -24.6507      2.00000
     36     -24.6430      2.00000
     37     -24.6073      2.00000
     38     -24.5792      2.00000
     39     -24.5053      2.00000
     40     -24.4920      2.00000
     41     -23.9179      2.00000
     42     -23.9143      2.00000
     43     -23.3124      2.00000
     44     -23.2688      2.00000
     45     -23.2683      2.00000
     46     -23.0189      2.00000
     47     -23.0153      2.00000
     48     -22.4255      2.00000
     49     -22.2747      2.00000
     50     -22.2711      2.00000
     51     -20.8686      2.00000
     52     -20.8511      2.00000
     53     -20.7990      2.00000
     54     -20.7986      2.00000
     55     -20.6722      2.00000
     56     -20.6720      2.00000
     57     -20.6333      2.00000
     58     -20.6236      2.00000
     59     -20.4461      2.00000
     60     -20.4461      2.00000
     61     -20.4380      2.00000
     62     -20.4371      2.00000
     63     -17.4627      2.00000
     64     -17.3265      2.00000
     65     -17.3214      2.00000
     66     -17.2629      2.00000
     67     -17.2104      2.00000
     68     -16.1808      2.00000
     69     -16.1249      2.00000
     70     -15.9184      2.00000
     71     -15.6629      2.00000
     72     -15.5062      2.00000
     73     -15.4634      2.00000
     74     -15.4602      2.00000
     75     -15.4464      2.00000
     76     -15.1599      2.00000
     77     -15.0435      2.00000
     78     -14.9769      2.00000
     79     -14.9732      2.00000
     80     -14.9422      2.00000
     81     -14.8918      2.00000
     82     -14.8842      2.00000
     83     -14.8263      2.00000
     84     -14.7569      2.00000
     85     -14.7267      2.00000
     86     -14.6211      2.00000
     87     -14.4409      2.00000
     88     -14.4222      2.00000
     89     -14.3617      2.00000
     90     -14.0918      2.00000
     91     -13.9617      2.00000
     92     -13.9453      2.00000
     93     -13.8460      2.00000
     94     -13.8254      2.00000
     95     -13.7903      2.00000
     96     -13.7765      2.00000
     97     -13.7758      2.00000
     98     -13.7643      2.00000
     99     -13.7574      2.00000
    100     -13.7127      2.00000
    101     -13.7115      2.00000
    102     -13.6975      2.00000
    103     -13.6303      2.00000
    104     -13.6112      2.00000
    105     -13.4269      2.00000
    106     -13.3801      2.00000
    107     -13.0473      2.00000
    108     -12.8051      2.00000
    109     -12.7602      2.00000
    110     -12.7031      2.00000
    111     -12.6035      2.00000
    112     -12.5900      2.00000
    113     -12.5287      2.00000
    114     -12.5043      2.00000
    115     -12.4035      2.00000
    116     -12.2753      2.00000
    117     -12.2672      2.00000
    118     -12.2472      2.00000
    119     -12.1971      2.00000
    120     -11.8642      2.00000
    121     -11.7836      2.00000
    122     -11.5866      2.00000
    123     -11.5494      2.00000
    124     -11.4677      2.00000
    125     -11.4141      2.00000
    126     -11.3668      2.00000
    127     -11.2244      2.00000
    128     -11.2067      2.00000
    129     -11.1649      2.00000
    130     -11.1631      2.00000
    131     -11.1320      2.00000
    132     -11.1171      2.00000
    133     -10.9913      2.00000
    134     -10.9194      2.00000
    135     -10.8743      2.00000
    136     -10.8464      2.00000
    137     -10.7162      2.00000
    138     -10.6872      2.00000
    139     -10.6803      2.00000
    140     -10.6078      2.00000
    141     -10.3504      2.00000
    142     -10.3172      2.00000
    143     -10.2943      2.00000
    144     -10.2041      2.00000
    145     -10.1947      2.00000
    146     -10.0874      2.00000
    147      -9.6420      2.00000
    148      -9.6290      2.00000
    149      -9.5760      2.00000
    150      -9.5708      2.00000
    151      -9.4011      2.00000
    152      -9.3026      2.00000
    153      -9.2032      2.00000
    154      -9.1401      2.00000
    155      -9.1263      2.00000
    156      -9.0546      2.00000
    157      -9.0094      2.00000
    158      -9.0022      2.00000
    159      -8.9381      2.00000
    160      -8.8788      2.00000
    161      -8.8484      2.00000
    162      -8.7751      2.00000
    163      -8.6627      2.00000
    164      -8.6313      2.00000
    165      -8.6177      2.00000
    166      -8.5906      2.00000
    167      -8.5729      2.00000
    168      -8.4647      2.00000
    169      -8.4550      2.00000
    170      -8.4530      2.00000
    171      -8.4487      2.00000
    172      -8.3659      2.00000
    173      -8.3489      2.00000
    174      -8.3470      2.00000
    175      -8.2516      2.00000
    176      -8.2484      2.00000
    177      -8.2265      2.00000
    178      -8.2043      2.00000
    179      -8.1723      2.00000
    180      -8.1667      2.00000
    181      -8.0931      2.00000
    182      -8.0142      2.00000
    183      -7.9903      2.00000
    184      -7.9118      2.00000
    185      -7.8743      2.00000
    186      -7.7801      2.00000
    187      -7.7795      2.00000
    188      -7.7233      2.00000
    189      -7.6426      2.00000
    190      -7.6106      2.00000
    191      -7.5298      2.00000
    192      -7.5039      2.00000
    193      -7.4584      2.00000
    194      -7.4304      2.00000
    195      -7.3932      2.00000
    196      -7.3474      2.00000
    197      -7.3114      2.00000
    198      -7.3054      2.00000
    199      -7.0799      2.00000
    200      -7.0716      2.00000
    201      -7.0635      2.00000
    202      -7.0520      2.00000
    203      -6.8901      2.00000
    204      -6.8805      2.00000
    205      -6.6277      2.00000
    206      -6.5999      2.00000
    207      -6.5772      2.00000
    208      -6.5315      2.00000
    209      -6.4965      2.00000
    210      -6.4775      2.00000
    211      -6.4367      2.00000
    212      -6.4303      2.00000
    213      -6.3690      2.00000
    214      -6.3388      2.00000
    215      -6.2965      2.00000
    216      -6.2959      2.00000
    217      -6.2183      2.00000
    218      -5.8522      2.00000
    219      -5.8195      2.00000
    220      -5.7274      2.00000
    221      -5.6981      2.00000
    222      -5.6767      2.00000
    223      -5.6428      2.00000
    224      -5.6049      2.00000
    225      -5.5840      2.00000
    226      -5.5465      2.00000
    227      -5.5382      2.00000
    228      -5.4872      2.00000
    229      -5.4864      2.00000
    230      -5.4740      2.00000
    231      -5.3848      2.00000
    232      -5.3516      2.00000
    233      -5.2797      2.00000
    234      -5.2607      2.00000
    235      -5.2051      2.00000
    236      -5.1315      2.00000
    237      -5.1007      2.00000
    238      -4.9627      2.00000
    239      -4.8874      2.00000
    240      -4.8066      2.00000
    241      -4.7911      2.00000
    242      -4.7201      2.00000
    243      -4.6733      2.00000
    244      -4.6284      2.00000
    245      -4.6021      2.00000
    246      -4.5730      2.00000
    247      -4.5309      2.00000
    248      -4.5187      2.00000
    249      -4.4409      2.00000
    250      -4.4409      2.00000
    251      -4.4038      2.00000
    252      -4.3473      2.00000
    253      -4.2977      2.00000
    254      -4.2603      2.00000
    255      -4.2435      2.00000
    256      -4.2398      2.00000
    257      -4.2014      2.00000
    258      -4.1750      2.00000
    259      -4.0875      2.00000
    260      -4.0732      2.00000
    261      -4.0454      2.00000
    262      -4.0413      2.00000
    263      -3.9219      2.00000
    264      -3.9171      2.00000
    265      -3.9134      2.00000
    266      -3.7536      2.00000
    267      -3.6581      2.00000
    268      -3.5733      2.00000
    269      -2.7030      2.00000
    270      -2.6977      2.00000
    271      -2.6172      2.00000
    272      -2.5918      2.00000
    273      -2.5404      2.00000
    274      -2.5375      2.00000
    275      -2.5240      2.00000
    276      -2.4489      2.00000
    277      -2.4235      1.99993
    278      -2.4029      1.99933
    279      -2.3531      1.95387
    280      -2.2802      0.94626
    281      -2.2714      0.75120
    282      -2.2309      0.14356
    283      -1.3124      0.00000
    284      -0.6733      0.00000
    285      -0.5582      0.00000
    286      -0.4703      0.00000
    287      -0.4534      0.00000
    288      -0.2256      0.00000
    289       0.1402      0.00000
    290       0.3841      0.00000
    291       0.3856      0.00000
    292       0.6326      0.00000
    293       0.9101      0.00000
    294       1.0428      0.00000
    295       1.1211      0.00000
    296       1.2036      0.00000
    297       1.3245      0.00000
    298       1.3999      0.00000
    299       1.4789      0.00000
    300       1.6317      0.00000
    301       1.6976      0.00000
    302       1.7913      0.00000
    303       1.7942      0.00000
    304       1.8426      0.00000
    305       1.8574      0.00000
    306       1.9456      0.00000
    307       2.0822      0.00000
    308       2.1311      0.00000
    309       2.1867      0.00000
    310       2.2267      0.00000
    311       2.2502      0.00000
    312       2.3329      0.00000
    313       2.3471      0.00000
    314       2.4555      0.00000
    315       2.5079      0.00000
    316       2.5236      0.00000
    317       2.5758      0.00000
    318       2.6599      0.00000
    319       2.6643      0.00000
    320       2.7514      0.00000
    321       2.7879      0.00000
    322       2.8036      0.00000
    323       2.8462      0.00000
    324       2.8681      0.00000
    325       2.9169      0.00000
    326       2.9312      0.00000
    327       2.9931      0.00000
    328       3.0096      0.00000
    329       3.0342      0.00000
    330       3.0570      0.00000
    331       3.1066      0.00000
    332       3.1184      0.00000
    333       3.2067      0.00000
    334       3.2335      0.00000
    335       3.2558      0.00000
    336       3.2906      0.00000
    337       3.3513      0.00000
    338       3.3584      0.00000
    339       3.3914      0.00000
    340       3.4459      0.00000
    341       3.4573      0.00000
    342       3.5140      0.00000
    343       3.5818      0.00000
    344       3.5899      0.00000
    345       3.6374      0.00000
    346       3.6472      0.00000
    347       3.7175      0.00000
    348       3.7542      0.00000
    349       3.8114      0.00000
    350       3.8680      0.00000
    351       3.9098      0.00000
    352       4.0001      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0991      2.00000
      2     -31.9552      2.00000
      3     -31.3632      2.00000
      4     -31.3631      2.00000
      5     -30.3025      2.00000
      6     -30.2232      2.00000
      7     -30.2226      2.00000
      8     -30.1368      2.00000
      9     -28.9483      2.00000
     10     -28.9417      2.00000
     11     -28.8263      2.00000
     12     -28.8199      2.00000
     13     -26.6378      2.00000
     14     -26.6354      2.00000
     15     -26.5038      2.00000
     16     -26.0858      2.00000
     17     -26.0805      2.00000
     18     -26.0793      2.00000
     19     -25.6802      2.00000
     20     -25.6736      2.00000
     21     -25.1734      2.00000
     22     -25.1719      2.00000
     23     -24.9911      2.00000
     24     -24.8897      2.00000
     25     -24.8897      2.00000
     26     -24.8508      2.00000
     27     -24.8435      2.00000
     28     -24.7935      2.00000
     29     -24.7801      2.00000
     30     -24.7777      2.00000
     31     -24.7715      2.00000
     32     -24.7487      2.00000
     33     -24.7475      2.00000
     34     -24.6909      2.00000
     35     -24.6520      2.00000
     36     -24.6454      2.00000
     37     -24.6090      2.00000
     38     -24.5801      2.00000
     39     -24.5051      2.00000
     40     -24.4917      2.00000
     41     -23.9177      2.00000
     42     -23.9141      2.00000
     43     -23.3124      2.00000
     44     -23.2688      2.00000
     45     -23.2684      2.00000
     46     -23.0191      2.00000
     47     -23.0155      2.00000
     48     -22.4255      2.00000
     49     -22.2743      2.00000
     50     -22.2707      2.00000
     51     -20.8687      2.00000
     52     -20.8512      2.00000
     53     -20.7978      2.00000
     54     -20.7974      2.00000
     55     -20.6745      2.00000
     56     -20.6743      2.00000
     57     -20.6328      2.00000
     58     -20.6230      2.00000
     59     -20.4467      2.00000
     60     -20.4465      2.00000
     61     -20.4369      2.00000
     62     -20.4361      2.00000
     63     -17.4637      2.00000
     64     -17.3204      2.00000
     65     -17.3028      2.00000
     66     -17.2875      2.00000
     67     -17.2104      2.00000
     68     -16.1807      2.00000
     69     -16.1247      2.00000
     70     -15.9177      2.00000
     71     -15.6630      2.00000
     72     -15.5069      2.00000
     73     -15.4619      2.00000
     74     -15.4598      2.00000
     75     -15.4462      2.00000
     76     -15.1596      2.00000
     77     -15.0263      2.00000
     78     -14.9902      2.00000
     79     -14.9700      2.00000
     80     -14.9396      2.00000
     81     -14.8917      2.00000
     82     -14.8836      2.00000
     83     -14.8294      2.00000
     84     -14.7586      2.00000
     85     -14.7160      2.00000
     86     -14.6363      2.00000
     87     -14.4406      2.00000
     88     -14.4274      2.00000
     89     -14.3628      2.00000
     90     -14.0958      2.00000
     91     -13.9630      2.00000
     92     -13.9511      2.00000
     93     -13.8461      2.00000
     94     -13.8259      2.00000
     95     -13.7924      2.00000
     96     -13.7758      2.00000
     97     -13.7737      2.00000
     98     -13.7631      2.00000
     99     -13.7622      2.00000
    100     -13.7147      2.00000
    101     -13.7123      2.00000
    102     -13.6984      2.00000
    103     -13.6262      2.00000
    104     -13.6095      2.00000
    105     -13.4170      2.00000
    106     -13.3748      2.00000
    107     -13.0387      2.00000
    108     -12.8264      2.00000
    109     -12.7479      2.00000
    110     -12.6782      2.00000
    111     -12.6217      2.00000
    112     -12.5594      2.00000
    113     -12.5535      2.00000
    114     -12.4437      2.00000
    115     -12.4112      2.00000
    116     -12.3392      2.00000
    117     -12.3079      2.00000
    118     -12.2404      2.00000
    119     -12.1652      2.00000
    120     -11.8723      2.00000
    121     -11.7935      2.00000
    122     -11.5904      2.00000
    123     -11.5512      2.00000
    124     -11.4562      2.00000
    125     -11.4086      2.00000
    126     -11.3663      2.00000
    127     -11.2191      2.00000
    128     -11.2073      2.00000
    129     -11.1680      2.00000
    130     -11.1642      2.00000
    131     -11.1394      2.00000
    132     -11.1190      2.00000
    133     -10.9792      2.00000
    134     -10.9212      2.00000
    135     -10.8677      2.00000
    136     -10.8199      2.00000
    137     -10.7158      2.00000
    138     -10.7025      2.00000
    139     -10.6831      2.00000
    140     -10.6133      2.00000
    141     -10.3541      2.00000
    142     -10.3272      2.00000
    143     -10.3074      2.00000
    144     -10.2100      2.00000
    145     -10.1956      2.00000
    146     -10.0827      2.00000
    147      -9.6439      2.00000
    148      -9.6321      2.00000
    149      -9.5211      2.00000
    150      -9.4882      2.00000
    151      -9.3668      2.00000
    152      -9.3162      2.00000
    153      -9.2752      2.00000
    154      -9.2445      2.00000
    155      -9.1520      2.00000
    156      -9.1036      2.00000
    157      -9.0225      2.00000
    158      -8.9349      2.00000
    159      -8.9030      2.00000
    160      -8.8799      2.00000
    161      -8.7917      2.00000
    162      -8.7359      2.00000
    163      -8.6910      2.00000
    164      -8.6499      2.00000
    165      -8.6042      2.00000
    166      -8.5880      2.00000
    167      -8.5704      2.00000
    168      -8.5087      2.00000
    169      -8.5018      2.00000
    170      -8.4695      2.00000
    171      -8.4662      2.00000
    172      -8.3366      2.00000
    173      -8.3316      2.00000
    174      -8.3298      2.00000
    175      -8.2664      2.00000
    176      -8.2525      2.00000
    177      -8.2318      2.00000
    178      -8.1884      2.00000
    179      -8.1779      2.00000
    180      -8.1556      2.00000
    181      -8.0336      2.00000
    182      -7.9945      2.00000
    183      -7.9702      2.00000
    184      -7.8970      2.00000
    185      -7.8928      2.00000
    186      -7.8086      2.00000
    187      -7.7890      2.00000
    188      -7.7399      2.00000
    189      -7.6436      2.00000
    190      -7.5834      2.00000
    191      -7.5315      2.00000
    192      -7.5029      2.00000
    193      -7.4517      2.00000
    194      -7.4277      2.00000
    195      -7.4015      2.00000
    196      -7.3690      2.00000
    197      -7.3127      2.00000
    198      -7.2980      2.00000
    199      -7.0860      2.00000
    200      -7.0792      2.00000
    201      -7.0609      2.00000
    202      -7.0248      2.00000
    203      -6.9199      2.00000
    204      -6.8838      2.00000
    205      -6.6324      2.00000
    206      -6.5880      2.00000
    207      -6.5802      2.00000
    208      -6.5382      2.00000
    209      -6.5013      2.00000
    210      -6.4929      2.00000
    211      -6.4779      2.00000
    212      -6.4716      2.00000
    213      -6.3693      2.00000
    214      -6.3389      2.00000
    215      -6.2497      2.00000
    216      -6.2229      2.00000
    217      -6.1845      2.00000
    218      -5.8742      2.00000
    219      -5.8406      2.00000
    220      -5.7532      2.00000
    221      -5.6917      2.00000
    222      -5.6609      2.00000
    223      -5.6514      2.00000
    224      -5.6123      2.00000
    225      -5.5871      2.00000
    226      -5.5510      2.00000
    227      -5.5344      2.00000
    228      -5.4800      2.00000
    229      -5.4788      2.00000
    230      -5.4488      2.00000
    231      -5.3852      2.00000
    232      -5.3379      2.00000
    233      -5.2949      2.00000
    234      -5.2613      2.00000
    235      -5.2010      2.00000
    236      -5.1237      2.00000
    237      -5.0902      2.00000
    238      -4.9633      2.00000
    239      -4.8450      2.00000
    240      -4.7974      2.00000
    241      -4.7923      2.00000
    242      -4.6938      2.00000
    243      -4.6812      2.00000
    244      -4.6491      2.00000
    245      -4.6168      2.00000
    246      -4.5830      2.00000
    247      -4.5608      2.00000
    248      -4.5388      2.00000
    249      -4.4708      2.00000
    250      -4.4521      2.00000
    251      -4.3785      2.00000
    252      -4.3307      2.00000
    253      -4.3155      2.00000
    254      -4.2786      2.00000
    255      -4.2724      2.00000
    256      -4.2276      2.00000
    257      -4.1974      2.00000
    258      -4.1537      2.00000
    259      -4.1232      2.00000
    260      -4.0905      2.00000
    261      -4.0485      2.00000
    262      -4.0364      2.00000
    263      -3.9276      2.00000
    264      -3.9231      2.00000
    265      -3.9157      2.00000
    266      -3.7532      2.00000
    267      -3.6587      2.00000
    268      -3.5841      2.00000
    269      -2.7064      2.00000
    270      -2.7006      2.00000
    271      -2.6176      2.00000
    272      -2.5919      2.00000
    273      -2.5169      2.00000
    274      -2.5165      2.00000
    275      -2.4088      1.99964
    276      -2.4046      1.99944
    277      -2.3828      1.99540
    278      -2.3390      1.88913
    279      -2.3197      1.70567
    280      -2.2977      1.33071
    281      -2.2812      0.96928
    282      -2.2472      0.31657
    283      -1.4348      0.00000
    284      -1.0609      0.00000
    285      -1.0092      0.00000
    286      -0.9111      0.00000
    287       0.3246      0.00000
    288       0.3512      0.00000
    289       0.4940      0.00000
    290       0.4953      0.00000
    291       0.5883      0.00000
    292       0.6650      0.00000
    293       0.7473      0.00000
    294       0.8397      0.00000
    295       1.0582      0.00000
    296       1.2461      0.00000
    297       1.2975      0.00000
    298       1.3759      0.00000
    299       1.4930      0.00000
    300       1.5736      0.00000
    301       1.6414      0.00000
    302       1.6873      0.00000
    303       1.8095      0.00000
    304       1.8986      0.00000
    305       1.9127      0.00000
    306       2.0337      0.00000
    307       2.0398      0.00000
    308       2.1079      0.00000
    309       2.1453      0.00000
    310       2.2026      0.00000
    311       2.2460      0.00000
    312       2.3726      0.00000
    313       2.3943      0.00000
    314       2.4627      0.00000
    315       2.4760      0.00000
    316       2.5592      0.00000
    317       2.5780      0.00000
    318       2.6110      0.00000
    319       2.6937      0.00000
    320       2.7053      0.00000
    321       2.7263      0.00000
    322       2.7269      0.00000
    323       2.8092      0.00000
    324       2.8167      0.00000
    325       2.8526      0.00000
    326       2.9041      0.00000
    327       2.9485      0.00000
    328       3.0247      0.00000
    329       3.0809      0.00000
    330       3.1017      0.00000
    331       3.1571      0.00000
    332       3.1733      0.00000
    333       3.1761      0.00000
    334       3.1973      0.00000
    335       3.2922      0.00000
    336       3.3143      0.00000
    337       3.3516      0.00000
    338       3.3902      0.00000
    339       3.4084      0.00000
    340       3.4587      0.00000
    341       3.4982      0.00000
    342       3.5353      0.00000
    343       3.5745      0.00000
    344       3.6027      0.00000
    345       3.6278      0.00000
    346       3.6511      0.00000
    347       3.6748      0.00000
    348       3.7500      0.00000
    349       3.7825      0.00000
    350       3.8713      0.00000
    351       3.9378      0.00000
    352       3.9611      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.667  -0.294  -0.000  -0.007   0.001  -0.000  -0.007   0.001
 -0.294  -1.865  -0.000  -0.009   0.002  -0.000  -0.009   0.002
 -0.000  -0.000 -17.286   0.000   0.000 -17.021   0.000   0.000
 -0.007  -0.009   0.000 -17.297  -0.007   0.000 -17.031  -0.007
  0.001   0.002   0.000  -0.007 -17.295   0.000  -0.007 -17.030
 -0.000  -0.000 -17.021   0.000   0.000 -16.752   0.000   0.000
 -0.007  -0.009   0.000 -17.031  -0.007   0.000 -16.763  -0.006
  0.001   0.002   0.000  -0.007 -17.030   0.000  -0.006 -16.761
  0.000   0.000   0.002  -0.000  -0.000   0.002  -0.000  -0.000
  0.000   0.000  -0.008  -0.000  -0.000  -0.008  -0.000  -0.000
 -0.003  -0.001   0.000  -0.011  -0.001   0.000  -0.010  -0.001
 -0.005  -0.001  -0.000   0.002  -0.008  -0.000   0.002  -0.008
 -0.004  -0.001   0.000  -0.000   0.002   0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.141   0.027   0.000   0.144  -0.028   0.000   0.000   0.002   0.004   0.003
 -0.003   0.271   0.000   0.268  -0.014   0.000  -0.187   0.001   0.000   0.000  -0.004  -0.024  -0.013
  0.000   0.000   4.182   0.000   0.000  -2.116   0.000   0.000  -0.023   0.071   0.000   0.000   0.000
 -0.141   0.268   0.000   3.299  -0.829   0.000  -1.370   0.738   0.000   0.000   0.085  -0.044  -0.034
  0.027  -0.014   0.000  -0.829   3.241   0.000   0.738  -1.294   0.000   0.000  -0.023   0.002   0.026
  0.000   0.000  -2.116   0.000   0.000   2.065   0.000   0.000   0.017  -0.050   0.000   0.000   0.000
  0.144  -0.187   0.000  -1.370   0.738   0.000   1.449  -0.650   0.000   0.000  -0.058   0.036   0.031
 -0.028   0.001   0.000   0.738  -1.294   0.000  -0.650   1.357   0.000   0.000   0.022   0.011  -0.026
  0.000   0.000  -0.023   0.000   0.000   0.017   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.071   0.000   0.000  -0.050   0.000   0.000  -0.004   0.013   0.000   0.000   0.000
  0.002  -0.004   0.000   0.085  -0.023   0.000  -0.058   0.022   0.000   0.000   0.005  -0.002  -0.000
  0.004  -0.024   0.000  -0.044   0.002   0.000   0.036   0.011   0.000   0.000  -0.002   0.005  -0.000
  0.003  -0.013   0.000  -0.034   0.026   0.000   0.031  -0.026   0.000   0.000  -0.000  -0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193765
  Edisp (eV):   -9.16168

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  105783.08292105096.25163************     0.00000     0.00000   218.76142
  Hartree114821.81141114553.02127************    -0.00000    -0.00000   220.43952
  E(xc)   -2502.07767 -2504.44891 -2501.76298    -0.00000    -0.00000     1.05057
  Local  ************************212796.43893     0.00000     0.00000  -426.27113
  n-local  -660.39798  -665.36703  -674.46006     0.00000     0.00000    -6.69764
  augment   147.72824   159.64545   160.49632     0.00000    -0.00000    -1.10042
  Kinetic 10120.91698 10294.78309 10267.38398    -0.00000    -0.00000   -11.04794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.68260    -9.96286    -7.39317    -0.00000     0.00000    -0.01951
  -------------------------------------------------------------------------------------
  Total       5.88157     8.50710     2.12724     0.00000     0.00000    -4.88513
  in kB       2.55756     3.69925     0.92502     0.00000     0.00000    -2.12426
  external pressure =        2.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
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   -.602E+02 0.185E+02 -.123E+02   0.659E+02 -.196E+02 0.178E+02   -.574E+01 0.105E+01 -.563E+01   -.597E-02 0.878E-02 -.106E-01
   -.602E+02 -.185E+02 -.123E+02   0.659E+02 0.196E+02 0.178E+02   -.574E+01 -.105E+01 -.563E+01   -.597E-02 -.878E-02 -.106E-01
   0.145E+01 0.593E+02 0.124E+03   -.191E+01 -.646E+02 -.128E+03   0.459E+00 0.563E+01 0.399E+01   -.789E-02 0.120E-01 -.103E-01
   0.145E+01 -.593E+02 0.124E+03   -.191E+01 0.646E+02 -.128E+03   0.459E+00 -.563E+01 0.399E+01   -.789E-02 -.120E-01 -.103E-01
   0.830E+02 -.999E+01 -.170E+03   -.907E+02 0.106E+02 0.173E+03   0.778E+01 -.530E+00 -.234E+01   -.148E-02 -.383E-02 0.348E-02
   0.830E+02 0.999E+01 -.170E+03   -.907E+02 -.106E+02 0.173E+03   0.778E+01 0.530E+00 -.234E+01   -.148E-02 0.383E-02 0.348E-02
   -.267E+02 -.693E+02 -.156E+03   0.297E+02 0.761E+02 0.156E+03   -.318E+01 -.687E+01 -.359E+00   0.129E-02 -.342E-02 0.286E-02
   -.267E+02 0.693E+02 -.156E+03   0.297E+02 -.761E+02 0.156E+03   -.318E+01 0.687E+01 -.359E+00   0.129E-02 0.342E-02 0.286E-02
   0.796E+02 0.211E+02 -.161E+03   -.872E+02 -.227E+02 0.163E+03   0.779E+01 0.144E+01 -.140E+01   -.654E-02 0.234E-02 0.569E-03
   0.796E+02 -.211E+02 -.161E+03   -.872E+02 0.227E+02 0.163E+03   0.779E+01 -.144E+01 -.140E+01   -.654E-02 -.234E-02 0.569E-03
   -.348E+02 0.656E+02 -.159E+03   0.381E+02 -.710E+02 0.160E+03   -.360E+01 0.571E+01 -.804E+00   0.460E-05 0.206E-02 0.235E-03
   -.348E+02 -.656E+02 -.159E+03   0.381E+02 0.710E+02 0.160E+03   -.360E+01 -.571E+01 -.804E+00   0.460E-05 -.206E-02 0.235E-03
   -.236E+02 0.879E+02 0.749E+02   0.253E+02 -.958E+02 -.748E+02   -.177E+01 0.794E+01 -.198E+00   0.102E-01 0.102E-01 -.692E-02
   -.236E+02 -.879E+02 0.749E+02   0.253E+02 0.958E+02 -.748E+02   -.177E+01 -.794E+01 -.198E+00   0.102E-01 -.102E-01 -.692E-02
   0.714E+01 0.249E+01 0.127E+03   -.965E+01 -.186E+01 -.132E+03   0.259E+01 -.707E+00 0.439E+01   0.296E-01 0.193E-01 -.270E-03
   0.714E+01 -.249E+01 0.127E+03   -.965E+01 0.186E+01 -.132E+03   0.259E+01 0.707E+00 0.439E+01   0.296E-01 -.193E-01 -.270E-03
   -.940E+01 -.237E-12 0.250E+02   0.108E+02 -.355E-14 -.270E+02   -.131E+01 0.000E+00 0.203E+01   0.303E-02 0.797E-13 -.642E-02
   0.831E+02 0.101E-11 -.347E+02   -.913E+02 0.110E-15 0.342E+02   0.811E+01 0.000E+00 0.599E+00   0.156E-02 0.319E-13 -.645E-02
 -----------------------------------------------------------------------------------------------
   -.683E+01 0.671E-10 -.272E+03   0.426E-12 0.211E-12 0.283E-11   0.700E+01 0.000E+00 0.276E+03   -.148E+00 0.173E-11 -.485E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.87867      8.02780      2.20473         0.175193      0.000000     -0.247163
      4.95331      8.02780      5.18809        -0.084558      0.000000      0.156502
      5.46915     12.92222      4.69132        -0.088562      0.054859     -0.115591
      5.46915      3.13338      4.69132        -0.088562     -0.054859     -0.115591
      0.32826      0.00000      5.07027        -0.062405      0.000000      0.141589
      3.67205      0.00000      2.34760         0.025772      0.000000     -0.261707
      2.75159      5.17733      2.46329        -0.028937     -0.076226     -0.193520
      2.75159     10.87827      2.46329        -0.028937      0.076226     -0.193520
      9.06619     11.87908      3.64768        -0.181825      0.229753     -0.158538
      9.06619      4.17652      3.64768        -0.181825     -0.229753     -0.158538
      1.13673     11.74834      8.56164         0.008202      0.097097      0.120163
      1.13673      4.30726      8.56164         0.008202     -0.097097      0.120163
      8.24102      0.00000      8.90357         0.192682      0.000000      0.056028
      3.40386      8.02780      8.94342        -0.155922      0.000000     -0.095788
      6.03783     12.43581      8.55376        -0.126522     -0.247757     -0.025692
      6.03783      3.61979      8.55376        -0.126522      0.247757     -0.025692
      8.50449     13.40088      7.12305         0.012169     -0.081613     -0.226605
      8.50449      2.65472      7.12305         0.012169      0.081613     -0.226605
      3.72891     10.73697      7.21294         0.100549      0.177857     -0.277703
      3.72891      5.31863      7.21294         0.100549     -0.177857     -0.277703
      9.42529      5.36086      0.89140        -0.046251      0.086406      0.358861
      9.42529     10.69474      0.89140        -0.046251     -0.086406      0.358861
      4.67842      2.83740      1.06797        -0.158329      0.104697      0.089470
      4.67842     13.21820      1.06797        -0.158329     -0.104697      0.089470
      1.57336      8.02780      5.20667         0.105836      0.000000     -0.086285
      7.80023      8.02780      7.45525         0.060578      0.000000      0.103360
      2.77156     14.18487      6.06646         0.031948     -0.055257     -0.008709
      2.77156      1.87073      6.06646         0.031948      0.055257     -0.008709
      6.85833      0.00000      3.91449        -0.167651      0.000000      0.288017
      0.58404      0.00000      2.20505         0.026394      0.000000     -0.053970
      5.69593      6.04339      3.10296        -0.051939      0.032575      0.064640
      5.69593     10.01221      3.10296        -0.051939     -0.032575      0.064640
      4.26985     11.90045      8.00556        -0.110152     -0.088576      0.088351
      4.26985      4.15515      8.00556        -0.110152      0.088576      0.088351
      8.97909     12.16301      7.85664        -0.078246      0.162330     -0.009625
      8.97909      3.89259      7.85664        -0.078246     -0.162330     -0.009625
      7.01393     13.41125      7.24636         0.049536      0.149696     -0.045509
      7.01393      2.64435      7.24636         0.049536     -0.149696     -0.045509
      9.04385     14.59199      7.89122        -0.000053     -0.192714      0.139154
      9.04385      1.46361      7.89122        -0.000053      0.192714      0.139154
      4.28402      9.47883      7.83984        -0.099858      0.052906      0.196197
      4.28402      6.57677      7.83984        -0.099858     -0.052906      0.196197
      2.24309     10.74576      7.39988         0.195782     -0.083113      0.069645
      2.24309      5.30984      7.39988         0.195782      0.083113      0.069645
      8.93263     13.47127      5.75571         0.082003     -0.044567      0.017841
      8.93263      2.58433      5.75571         0.082003      0.044567      0.017841
      4.06660     10.79481      5.81348         0.100853     -0.003150      0.036567
      4.06660      5.26079      5.81348         0.100853      0.003150      0.036567
      1.58619      8.02780      8.09626         0.021015      0.000000      0.129752
      7.63055     10.92334      5.02851        -0.102214     -0.109181     -0.123306
      7.63055      5.13226      5.02851        -0.102214      0.109181     -0.123306
      1.90888     13.57971      8.76016        -0.015945     -0.105656     -0.091532
      1.90888      2.47589      8.76016        -0.015945      0.105656     -0.091532
      6.72555     10.57722      8.73107         0.041879      0.131189      0.015512
      6.72555      5.47838      8.73107         0.041879     -0.131189      0.015512
      0.76848     10.98142      5.01184         0.164593     -0.103698     -0.067447
      0.76848      5.07418      5.01184         0.164593      0.103698     -0.067447
      2.86611      8.02780      2.33609         0.102470      0.000000      0.109167
      4.07295      4.03847      0.45623         0.220534     -0.170031     -0.000626
      4.07295     12.01713      0.45623         0.220534      0.170031     -0.000626
      8.76410      4.05237      0.80711        -0.102490     -0.379231     -0.237641
      8.76410     12.00323      0.80711        -0.102490      0.379231     -0.237641
      1.19319      5.29031      0.35543        -0.111825      0.128693      0.033954
      1.19319     10.76529      0.35543        -0.111825     -0.128693      0.033954
      8.64064      6.43854      0.27816         0.045971     -0.091284     -0.062286
      8.64064      9.61706      0.27816         0.045971      0.091284     -0.062286
      4.30218      1.61269      0.33257         0.125379      0.191805      0.017587
      4.30218     14.44291      0.33257         0.125379     -0.191805      0.017587
      6.17582      2.97193      1.06537        -0.140434     -0.044327     -0.070060
      6.17582     13.08367      1.06537        -0.140434      0.044327     -0.070060
      9.51271      5.65720      2.43884         0.122142      0.209108     -0.107953
      9.51271     10.39840      2.43884         0.122142     -0.209108     -0.107953
      4.20078      2.71772      2.50730         0.027634     -0.027931      0.114656
      4.20078     13.33788      2.50730         0.027634      0.027931      0.114656
      5.15386      8.02780     10.08379         0.020507      0.000000      0.013196
      6.35807      0.00000      8.62224        -0.077158      0.000000      0.252713
      0.39876      0.00000     10.12766        -0.011870      0.000000      0.126689
      0.93034      2.72898      3.41626         0.064530     -0.039864     -0.044287
      0.93034     13.32662      3.41626         0.064530      0.039864     -0.044287
      5.81275     13.35755     10.32899        -0.003491      0.052251     -0.165326
      5.81275      2.69805     10.32899        -0.003491     -0.052251     -0.165326
      0.75324     10.65932     10.17574         0.062957     -0.373177      0.036228
      0.75324      5.39628     10.17574         0.062957      0.373177      0.036228
      7.56876      2.91499      3.14660         0.169696      0.099545     -0.074899
      7.56876     13.14061      3.14660         0.169696     -0.099545     -0.074899
      5.43204      0.00000      6.27902        -0.038882      0.000000     -0.083551
      1.50375      8.02780      7.06884         0.000232      0.000000      0.087438
      0.68198      8.02780      8.46333        -0.074137      0.000000     -0.114028
      6.92000     10.51461      4.38765         0.200107      0.049383      0.155719
      6.92000      5.54099      4.38765         0.200107     -0.049383      0.155719
      8.03718     10.18022      5.51498        -0.033539      0.059678     -0.120386
      8.03718      5.87538      5.51498        -0.033539     -0.059678     -0.120386
      2.37571     13.73298      7.83315         0.017194      0.192830      0.106778
      2.37571      2.32262      7.83315         0.017194     -0.192830      0.106778
      1.08676     14.11143      8.63089        -0.059794      0.223131     -0.009003
      1.08676      1.94417      8.63089        -0.059794     -0.223131     -0.009003
      7.47205     10.25295      8.16673        -0.243637     -0.176030      0.124384
      7.47205      5.80265      8.16673        -0.243637      0.176030      0.124384
      5.96137      9.98824      8.49657         0.089660     -0.154117     -0.052242
      5.96137      6.06736      8.49657         0.089660      0.154117     -0.052242
      0.94810     10.01014      4.91824         0.006858      0.043404     -0.005954
      0.94810      6.04546      4.91824         0.006858     -0.043404     -0.005954
      1.34906     11.27491      5.73350         0.064297      0.024446     -0.044291
      1.34906      4.78069      5.73350         0.064297     -0.024446     -0.044291
      2.66870      8.02780      3.29659        -0.054474      0.000000     -0.106282
      3.83991      8.02780      2.25818         0.076618      0.000000     -0.025559
      5.23895      8.02780     11.05264         0.033960      0.000000      0.006120
      6.04804      8.02780      9.67234         0.060733      0.000000      0.004829
      5.82830      0.00000      7.24452        -0.019925      0.000000      0.101963
      0.49593      0.00000     11.10080        -0.073181      0.000000     -0.112913
      5.59296      0.00000      9.21684        -0.043766      0.000000      0.106344
      1.30835      0.00000      9.74965        -0.146207      0.000000      0.086496
      1.62225      2.58330      4.09521        -0.043098     -0.001188     -0.137947
      1.62225     13.47230      4.09521        -0.043098      0.001188     -0.137947
      0.87602      1.88340      2.85836        -0.029898      0.259761      0.081672
      0.87602     14.17220      2.85836        -0.029898     -0.259761      0.081672
      4.87506     13.44234     10.60467         0.026573      0.073318      0.133535
      4.87506      2.61326     10.60467         0.026573     -0.073318      0.133535
      6.21016     14.26965     10.37480        -0.087200     -0.040281      0.049701
      6.21016      1.78595     10.37480        -0.087200      0.040281      0.049701
      9.40515     10.46613     10.34093         0.183099     -0.143280      0.116021
      9.40515      5.58947     10.34093         0.183099      0.143280      0.116021
      1.27548      9.79014     10.28857        -0.285498      0.290956      0.051575
      1.27548      6.26546     10.28857        -0.285498     -0.290956      0.051575
      7.78294      1.95989      3.16839        -0.045712      0.108295     -0.041811
      7.78294     14.09571      3.16839        -0.045712     -0.108295     -0.041811
      7.01386      3.02488      2.25080         0.120407     -0.033873      0.019280
      7.01386     13.03072      2.25080         0.120407      0.033873      0.019280
      6.03179      0.00000      5.31088         0.080691      0.000000     -0.050952
      4.45106      0.00000      6.21378        -0.090754      0.000000      0.029994
 -----------------------------------------------------------------------------------
    total drift:                                0.020947      0.000000      0.023757


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -662.3153102992 eV

  energy  without entropy=     -662.2330821387  energy(sigma->0) =     -662.27419622
 
 d Force = 0.1344185E+00[ 0.735E-01, 0.195E+00]  d Energy = 0.1356577E+00-0.124E-02
 d Force = 0.3816842E+03[ 0.383E+03, 0.380E+03]  d Ewald  = 0.3816857E+03-0.151E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.135658  1 .order   -0.134418   -0.195374   -0.073463
  (g-gl).g = 0.549E+00      g.g   = 0.549E+00  gl.gl    = 0.613E+00
 g(Force)  = 0.549E+00   g(Stress)= 0.000E+00 ortho     = 0.236E-02
 gamma     =   0.89471
 trial     =   0.35482
 opt step  =   0.56863  (harmonic =   0.56863) maximal distance =0.07467193
 next E    =  -662.336205   (d E  =  -0.15655)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5018575E-01  (-0.4164079E+01)
 number of electron     560.0000021 magnetization 
 augmentation part       34.5172183 magnetization 

  free energy =  -0.653103539764E+03  energy without entropy=  -0.653026871962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2608207E+00  (-0.2815805E+00)
 number of electron     560.0000024 magnetization 
 augmentation part       34.2494617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1167
  0.1167

  free energy =  -0.653364360482E+03  energy without entropy=  -0.653313736813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1190854E+00  (-0.4006788E+00)
 number of electron     560.0000020 magnetization 
 augmentation part       34.6912831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3845
  0.6954  0.0736

  free energy =  -0.653245275100E+03  energy without entropy=  -0.653186666694E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1332630E+00  (-0.2836255E+00)
 number of electron     560.0000021 magnetization 
 augmentation part       34.2162685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3281
  0.8365  0.0739  0.0739

  free energy =  -0.653378538109E+03  energy without entropy=  -0.653324947813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1689067E+00  (-0.1826874E+00)
 number of electron     560.0000021 magnetization 
 augmentation part       34.5357603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3705
  0.8850  0.4532  0.0719  0.0719

  free energy =  -0.653209631447E+03  energy without entropy=  -0.653149522461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1452666E-01  (-0.1144426E-01)
 number of electron     560.0000021 magnetization 
 augmentation part       34.5714080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6410
  1.7103  1.0266  0.3228  0.0727  0.0727

  free energy =  -0.653195104789E+03  energy without entropy=  -0.653121862218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1417136E-02  (-0.8283795E-02)
 number of electron     560.0000022 magnetization 
 augmentation part       34.4386220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6940
  2.0603  1.0260  0.6180  0.3144  0.0727  0.0727

  free energy =  -0.653196521925E+03  energy without entropy=  -0.653115075395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4556242E-02  (-0.2794253E-02)
 number of electron     560.0000021 magnetization 
 augmentation part       34.4640383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7290
  2.2709  0.9055  0.9055  0.5684  0.3077  0.0727  0.0727

  free energy =  -0.653191965683E+03  energy without entropy=  -0.653106578573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.8321345E-03  (-0.4104093E-03)
 number of electron     560.0000021 magnetization 
 augmentation part       34.4640383 magnetization 

  free energy =  -0.653191133548E+03  energy without entropy=  -0.653108148868E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3894       2 -39.3752       3 -38.5967       4 -38.5967       5 -39.2125
       6 -37.5418       7 -37.4708       8 -37.4708       9 -42.3601      10 -42.3601
      11 -45.0783      12 -45.0783      13 -45.0910      14 -44.9322      15 -45.2638
      16 -45.2638      17-100.5286      18-100.5286      19-100.3792      20-100.3792
      21 -96.3759      22 -96.3759      23 -96.3100      24 -96.3100      25 -97.7713
      26 -97.8952      27 -97.6202      28 -97.6202      29 -97.4702      30 -95.9701
      31 -96.2943      32 -96.2943      33 -80.1374      34 -80.1374      35 -80.3643
      36 -80.3643      37 -80.3111      38 -80.3111      39 -80.3738      40 -80.3738
      41 -80.1693      42 -80.1693      43 -80.2463      44 -80.2463      45 -79.5640
      46 -79.5640      47 -79.4416      48 -79.4416      49 -80.0537      50 -78.7478
      51 -78.7478      52 -80.5287      53 -80.5287      54 -81.0613      55 -81.0613
      56 -79.2007      57 -79.2007      58 -77.6732      59 -76.1387      60 -76.1387
      61 -76.2351      62 -76.2351      63 -76.2977      64 -76.2977      65 -76.2370
      66 -76.2370      67 -76.1004      68 -76.1004      69 -76.4503      70 -76.4503
      71 -76.3791      72 -76.3791      73 -76.0099      74 -76.0099      75 -81.4966
      76 -79.3438      77 -81.9724      78 -78.4578      79 -78.4578      80 -82.1244
      81 -82.1244      82 -81.6533      83 -81.6533      84 -77.6837      85 -77.6837
      86 -80.3996      87 -42.5292      88 -43.8452      89 -41.2572      90 -41.2572
      91 -42.8394      92 -42.8394      93 -42.8447      94 -42.8447      95 -44.2970
      96 -44.2970      97 -44.3268      98 -44.3268      99 -44.3932     100 -44.3932
     101 -42.5167     102 -42.5167     103 -43.2176     104 -43.2176     105 -41.7673
     106 -41.5389     107 -45.2952     108 -44.9032     109 -42.6668     110 -45.6537
     111 -43.9020     112 -45.4404     113 -42.3505     114 -42.3505     115 -41.2590
     116 -41.2590     117 -45.7042     118 -45.7042     119 -45.2716     120 -45.2716
     121 -45.2551     122 -45.2551     123 -44.2747     124 -44.2747     125 -41.6948
     126 -41.6948     127 -39.7835     128 -39.7835     129 -41.5258     130 -43.5885
 
 
 
 E-fermi :  -2.2799     XC(G=0):  -4.1898     alpha+bet : -3.1975

 Fermi energy:        -2.2799316606

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1039      2.00000
      2     -31.9487      2.00000
      3     -31.3441      2.00000
      4     -31.3441      2.00000
      5     -30.2826      2.00000
      6     -30.2148      2.00000
      7     -30.2142      2.00000
      8     -30.1327      2.00000
      9     -28.9360      2.00000
     10     -28.9294      2.00000
     11     -28.7942      2.00000
     12     -28.7878      2.00000
     13     -26.6614      2.00000
     14     -26.6591      2.00000
     15     -26.5240      2.00000
     16     -26.0821      2.00000
     17     -26.0400      2.00000
     18     -26.0384      2.00000
     19     -25.6996      2.00000
     20     -25.6925      2.00000
     21     -25.1934      2.00000
     22     -25.1926      2.00000
     23     -24.9985      2.00000
     24     -24.9190      2.00000
     25     -24.9189      2.00000
     26     -24.8464      2.00000
     27     -24.8319      2.00000
     28     -24.7977      2.00000
     29     -24.7889      2.00000
     30     -24.7531      2.00000
     31     -24.7402      2.00000
     32     -24.7318      2.00000
     33     -24.7295      2.00000
     34     -24.6578      2.00000
     35     -24.6220      2.00000
     36     -24.6068      2.00000
     37     -24.5744      2.00000
     38     -24.5551      2.00000
     39     -24.4899      2.00000
     40     -24.4590      2.00000
     41     -23.9164      2.00000
     42     -23.9128      2.00000
     43     -23.2628      2.00000
     44     -23.2552      2.00000
     45     -23.2549      2.00000
     46     -23.0013      2.00000
     47     -22.9977      2.00000
     48     -22.4200      2.00000
     49     -22.2844      2.00000
     50     -22.2809      2.00000
     51     -20.8694      2.00000
     52     -20.8539      2.00000
     53     -20.8512      2.00000
     54     -20.8508      2.00000
     55     -20.6650      2.00000
     56     -20.6648      2.00000
     57     -20.6257      2.00000
     58     -20.6158      2.00000
     59     -20.4337      2.00000
     60     -20.4337      2.00000
     61     -20.3426      2.00000
     62     -20.3411      2.00000
     63     -17.4536      2.00000
     64     -17.3386      2.00000
     65     -17.3228      2.00000
     66     -17.2676      2.00000
     67     -17.2009      2.00000
     68     -16.1790      2.00000
     69     -16.1235      2.00000
     70     -15.9177      2.00000
     71     -15.6677      2.00000
     72     -15.4993      2.00000
     73     -15.4642      2.00000
     74     -15.4572      2.00000
     75     -15.4501      2.00000
     76     -15.1585      2.00000
     77     -15.0495      2.00000
     78     -14.9680      2.00000
     79     -14.9620      2.00000
     80     -14.9321      2.00000
     81     -14.8736      2.00000
     82     -14.8662      2.00000
     83     -14.8153      2.00000
     84     -14.7461      2.00000
     85     -14.7296      2.00000
     86     -14.6180      2.00000
     87     -14.4372      2.00000
     88     -14.4190      2.00000
     89     -14.3543      2.00000
     90     -14.0770      2.00000
     91     -13.8963      2.00000
     92     -13.8799      2.00000
     93     -13.8273      2.00000
     94     -13.8080      2.00000
     95     -13.7797      2.00000
     96     -13.7678      2.00000
     97     -13.7640      2.00000
     98     -13.7501      2.00000
     99     -13.7494      2.00000
    100     -13.7049      2.00000
    101     -13.7028      2.00000
    102     -13.6889      2.00000
    103     -13.6259      2.00000
    104     -13.6060      2.00000
    105     -13.4406      2.00000
    106     -13.3922      2.00000
    107     -13.0275      2.00000
    108     -12.8098      2.00000
    109     -12.7730      2.00000
    110     -12.7070      2.00000
    111     -12.5938      2.00000
    112     -12.5905      2.00000
    113     -12.5215      2.00000
    114     -12.4749      2.00000
    115     -12.4116      2.00000
    116     -12.2808      2.00000
    117     -12.2743      2.00000
    118     -12.2538      2.00000
    119     -12.1851      2.00000
    120     -11.8572      2.00000
    121     -11.7755      2.00000
    122     -11.6141      2.00000
    123     -11.5777      2.00000
    124     -11.4810      2.00000
    125     -11.4244      2.00000
    126     -11.3982      2.00000
    127     -11.2175      2.00000
    128     -11.2005      2.00000
    129     -11.1586      2.00000
    130     -11.1558      2.00000
    131     -11.1249      2.00000
    132     -11.1132      2.00000
    133     -10.9861      2.00000
    134     -10.9159      2.00000
    135     -10.8755      2.00000
    136     -10.8452      2.00000
    137     -10.7221      2.00000
    138     -10.6885      2.00000
    139     -10.6668      2.00000
    140     -10.5929      2.00000
    141     -10.3444      2.00000
    142     -10.3091      2.00000
    143     -10.2881      2.00000
    144     -10.1895      2.00000
    145     -10.1801      2.00000
    146     -10.0572      2.00000
    147      -9.6472      2.00000
    148      -9.6366      2.00000
    149      -9.5763      2.00000
    150      -9.5709      2.00000
    151      -9.4000      2.00000
    152      -9.3004      2.00000
    153      -9.2099      2.00000
    154      -9.1470      2.00000
    155      -9.1144      2.00000
    156      -9.0539      2.00000
    157      -8.9991      2.00000
    158      -8.9912      2.00000
    159      -8.9363      2.00000
    160      -8.8660      2.00000
    161      -8.8510      2.00000
    162      -8.7710      2.00000
    163      -8.6545      2.00000
    164      -8.6234      2.00000
    165      -8.6006      2.00000
    166      -8.5893      2.00000
    167      -8.5584      2.00000
    168      -8.4559      2.00000
    169      -8.4444      2.00000
    170      -8.4417      2.00000
    171      -8.4348      2.00000
    172      -8.3528      2.00000
    173      -8.3401      2.00000
    174      -8.3367      2.00000
    175      -8.2403      2.00000
    176      -8.2374      2.00000
    177      -8.2121      2.00000
    178      -8.1981      2.00000
    179      -8.1675      2.00000
    180      -8.1549      2.00000
    181      -8.0845      2.00000
    182      -8.0108      2.00000
    183      -7.9872      2.00000
    184      -7.9121      2.00000
    185      -7.8740      2.00000
    186      -7.7752      2.00000
    187      -7.7725      2.00000
    188      -7.7237      2.00000
    189      -7.6261      2.00000
    190      -7.5950      2.00000
    191      -7.5288      2.00000
    192      -7.4898      2.00000
    193      -7.4449      2.00000
    194      -7.4371      2.00000
    195      -7.3866      2.00000
    196      -7.3301      2.00000
    197      -7.3127      2.00000
    198      -7.2867      2.00000
    199      -7.0656      2.00000
    200      -7.0602      2.00000
    201      -7.0479      2.00000
    202      -7.0365      2.00000
    203      -6.8886      2.00000
    204      -6.8778      2.00000
    205      -6.6152      2.00000
    206      -6.5944      2.00000
    207      -6.5800      2.00000
    208      -6.5226      2.00000
    209      -6.4956      2.00000
    210      -6.4664      2.00000
    211      -6.4375      2.00000
    212      -6.4290      2.00000
    213      -6.3627      2.00000
    214      -6.3358      2.00000
    215      -6.2928      2.00000
    216      -6.2912      2.00000
    217      -6.2144      2.00000
    218      -5.8473      2.00000
    219      -5.8194      2.00000
    220      -5.7335      2.00000
    221      -5.6864      2.00000
    222      -5.6760      2.00000
    223      -5.6413      2.00000
    224      -5.6005      2.00000
    225      -5.5713      2.00000
    226      -5.5360      2.00000
    227      -5.5288      2.00000
    228      -5.4895      2.00000
    229      -5.4777      2.00000
    230      -5.4649      2.00000
    231      -5.3803      2.00000
    232      -5.3480      2.00000
    233      -5.2754      2.00000
    234      -5.2533      2.00000
    235      -5.2001      2.00000
    236      -5.1318      2.00000
    237      -5.1123      2.00000
    238      -4.9587      2.00000
    239      -4.8778      2.00000
    240      -4.8015      2.00000
    241      -4.7864      2.00000
    242      -4.6916      2.00000
    243      -4.6637      2.00000
    244      -4.6163      2.00000
    245      -4.5865      2.00000
    246      -4.5545      2.00000
    247      -4.5247      2.00000
    248      -4.5135      2.00000
    249      -4.4384      2.00000
    250      -4.4339      2.00000
    251      -4.4064      2.00000
    252      -4.3418      2.00000
    253      -4.2984      2.00000
    254      -4.2665      2.00000
    255      -4.2466      2.00000
    256      -4.2302      2.00000
    257      -4.2065      2.00000
    258      -4.1634      2.00000
    259      -4.0864      2.00000
    260      -4.0587      2.00000
    261      -4.0419      2.00000
    262      -4.0289      2.00000
    263      -3.9226      2.00000
    264      -3.9161      2.00000
    265      -3.9135      2.00000
    266      -3.7494      2.00000
    267      -3.6609      2.00000
    268      -3.5783      2.00000
    269      -2.7034      2.00000
    270      -2.7015      2.00000
    271      -2.6202      2.00000
    272      -2.5935      2.00000
    273      -2.5264      2.00000
    274      -2.5212      2.00000
    275      -2.5189      2.00000
    276      -2.4405      1.99999
    277      -2.4128      1.99983
    278      -2.3907      1.99826
    279      -2.3471      1.94265
    280      -2.2791      0.98026
    281      -2.2687      0.75163
    282      -2.2301      0.15892
    283      -1.3029      0.00000
    284      -0.6747      0.00000
    285      -0.5465      0.00000
    286      -0.4616      0.00000
    287      -0.4558      0.00000
    288      -0.2067      0.00000
    289       0.1351      0.00000
    290       0.3895      0.00000
    291       0.3980      0.00000
    292       0.6345      0.00000
    293       0.9041      0.00000
    294       1.0448      0.00000
    295       1.1428      0.00000
    296       1.1981      0.00000
    297       1.3336      0.00000
    298       1.3971      0.00000
    299       1.4767      0.00000
    300       1.6445      0.00000
    301       1.6999      0.00000
    302       1.7824      0.00000
    303       1.7976      0.00000
    304       1.8446      0.00000
    305       1.8506      0.00000
    306       1.9419      0.00000
    307       2.0914      0.00000
    308       2.1332      0.00000
    309       2.1723      0.00000
    310       2.2278      0.00000
    311       2.2561      0.00000
    312       2.3281      0.00000
    313       2.3524      0.00000
    314       2.4431      0.00000
    315       2.5032      0.00000
    316       2.5185      0.00000
    317       2.5586      0.00000
    318       2.6586      0.00000
    319       2.6610      0.00000
    320       2.7516      0.00000
    321       2.7647      0.00000
    322       2.8022      0.00000
    323       2.8425      0.00000
    324       2.8444      0.00000
    325       2.9129      0.00000
    326       2.9312      0.00000
    327       2.9898      0.00000
    328       2.9991      0.00000
    329       3.0359      0.00000
    330       3.0537      0.00000
    331       3.0955      0.00000
    332       3.1130      0.00000
    333       3.2044      0.00000
    334       3.2199      0.00000
    335       3.2490      0.00000
    336       3.2799      0.00000
    337       3.3506      0.00000
    338       3.3560      0.00000
    339       3.3968      0.00000
    340       3.4438      0.00000
    341       3.4517      0.00000
    342       3.5096      0.00000
    343       3.5826      0.00000
    344       3.5836      0.00000
    345       3.6331      0.00000
    346       3.6526      0.00000
    347       3.7237      0.00000
    348       3.7552      0.00000
    349       3.8118      0.00000
    350       3.8680      0.00000
    351       3.9100      0.00000
    352       4.0086      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1039      2.00000
      2     -31.9487      2.00000
      3     -31.3441      2.00000
      4     -31.3441      2.00000
      5     -30.2826      2.00000
      6     -30.2148      2.00000
      7     -30.2142      2.00000
      8     -30.1327      2.00000
      9     -28.9358      2.00000
     10     -28.9292      2.00000
     11     -28.7944      2.00000
     12     -28.7881      2.00000
     13     -26.6614      2.00000
     14     -26.6591      2.00000
     15     -26.5240      2.00000
     16     -26.0821      2.00000
     17     -26.0401      2.00000
     18     -26.0386      2.00000
     19     -25.6996      2.00000
     20     -25.6924      2.00000
     21     -25.1947      2.00000
     22     -25.1935      2.00000
     23     -24.9978      2.00000
     24     -24.9190      2.00000
     25     -24.9189      2.00000
     26     -24.8439      2.00000
     27     -24.8298      2.00000
     28     -24.7823      2.00000
     29     -24.7754      2.00000
     30     -24.7680      2.00000
     31     -24.7526      2.00000
     32     -24.7318      2.00000
     33     -24.7295      2.00000
     34     -24.6592      2.00000
     35     -24.6234      2.00000
     36     -24.6074      2.00000
     37     -24.5753      2.00000
     38     -24.5555      2.00000
     39     -24.4899      2.00000
     40     -24.4589      2.00000
     41     -23.9163      2.00000
     42     -23.9127      2.00000
     43     -23.2628      2.00000
     44     -23.2552      2.00000
     45     -23.2549      2.00000
     46     -23.0015      2.00000
     47     -22.9979      2.00000
     48     -22.4200      2.00000
     49     -22.2840      2.00000
     50     -22.2805      2.00000
     51     -20.8695      2.00000
     52     -20.8537      2.00000
     53     -20.8504      2.00000
     54     -20.8504      2.00000
     55     -20.6668      2.00000
     56     -20.6666      2.00000
     57     -20.6250      2.00000
     58     -20.6152      2.00000
     59     -20.4335      2.00000
     60     -20.4334      2.00000
     61     -20.3424      2.00000
     62     -20.3409      2.00000
     63     -17.4545      2.00000
     64     -17.3220      2.00000
     65     -17.3216      2.00000
     66     -17.2855      2.00000
     67     -17.2008      2.00000
     68     -16.1789      2.00000
     69     -16.1233      2.00000
     70     -15.9171      2.00000
     71     -15.6678      2.00000
     72     -15.5000      2.00000
     73     -15.4637      2.00000
     74     -15.4559      2.00000
     75     -15.4498      2.00000
     76     -15.1580      2.00000
     77     -15.0341      2.00000
     78     -14.9805      2.00000
     79     -14.9562      2.00000
     80     -14.9307      2.00000
     81     -14.8738      2.00000
     82     -14.8661      2.00000
     83     -14.8182      2.00000
     84     -14.7472      2.00000
     85     -14.7230      2.00000
     86     -14.6303      2.00000
     87     -14.4369      2.00000
     88     -14.4241      2.00000
     89     -14.3554      2.00000
     90     -14.0807      2.00000
     91     -13.8976      2.00000
     92     -13.8857      2.00000
     93     -13.8274      2.00000
     94     -13.8085      2.00000
     95     -13.7824      2.00000
     96     -13.7658      2.00000
     97     -13.7612      2.00000
     98     -13.7549      2.00000
     99     -13.7497      2.00000
    100     -13.7052      2.00000
    101     -13.7048      2.00000
    102     -13.6905      2.00000
    103     -13.6217      2.00000
    104     -13.6042      2.00000
    105     -13.4306      2.00000
    106     -13.3868      2.00000
    107     -13.0177      2.00000
    108     -12.8328      2.00000
    109     -12.7636      2.00000
    110     -12.6852      2.00000
    111     -12.6145      2.00000
    112     -12.5546      2.00000
    113     -12.5193      2.00000
    114     -12.4500      2.00000
    115     -12.3980      2.00000
    116     -12.3503      2.00000
    117     -12.3154      2.00000
    118     -12.2480      2.00000
    119     -12.1555      2.00000
    120     -11.8648      2.00000
    121     -11.7850      2.00000
    122     -11.6182      2.00000
    123     -11.5799      2.00000
    124     -11.4697      2.00000
    125     -11.4190      2.00000
    126     -11.3980      2.00000
    127     -11.2128      2.00000
    128     -11.2019      2.00000
    129     -11.1551      2.00000
    130     -11.1520      2.00000
    131     -11.1384      2.00000
    132     -11.1172      2.00000
    133     -10.9733      2.00000
    134     -10.9180      2.00000
    135     -10.8691      2.00000
    136     -10.8172      2.00000
    137     -10.7245      2.00000
    138     -10.7068      2.00000
    139     -10.6690      2.00000
    140     -10.5983      2.00000
    141     -10.3475      2.00000
    142     -10.3184      2.00000
    143     -10.3000      2.00000
    144     -10.1949      2.00000
    145     -10.1809      2.00000
    146     -10.0522      2.00000
    147      -9.6491      2.00000
    148      -9.6396      2.00000
    149      -9.5231      2.00000
    150      -9.4921      2.00000
    151      -9.3679      2.00000
    152      -9.3116      2.00000
    153      -9.2696      2.00000
    154      -9.2389      2.00000
    155      -9.1526      2.00000
    156      -9.1089      2.00000
    157      -9.0060      2.00000
    158      -8.9381      2.00000
    159      -8.8994      2.00000
    160      -8.8701      2.00000
    161      -8.7921      2.00000
    162      -8.7297      2.00000
    163      -8.6802      2.00000
    164      -8.6505      2.00000
    165      -8.5866      2.00000
    166      -8.5717      2.00000
    167      -8.5578      2.00000
    168      -8.4993      2.00000
    169      -8.4884      2.00000
    170      -8.4611      2.00000
    171      -8.4578      2.00000
    172      -8.3265      2.00000
    173      -8.3204      2.00000
    174      -8.3129      2.00000
    175      -8.2549      2.00000
    176      -8.2421      2.00000
    177      -8.2225      2.00000
    178      -8.1828      2.00000
    179      -8.1720      2.00000
    180      -8.1420      2.00000
    181      -8.0253      2.00000
    182      -7.9925      2.00000
    183      -7.9680      2.00000
    184      -7.8988      2.00000
    185      -7.8908      2.00000
    186      -7.8037      2.00000
    187      -7.7830      2.00000
    188      -7.7378      2.00000
    189      -7.6296      2.00000
    190      -7.5707      2.00000
    191      -7.5242      2.00000
    192      -7.4888      2.00000
    193      -7.4458      2.00000
    194      -7.4224      2.00000
    195      -7.4043      2.00000
    196      -7.3481      2.00000
    197      -7.3168      2.00000
    198      -7.2793      2.00000
    199      -7.0667      2.00000
    200      -7.0612      2.00000
    201      -7.0380      2.00000
    202      -7.0292      2.00000
    203      -6.9022      2.00000
    204      -6.8958      2.00000
    205      -6.6198      2.00000
    206      -6.5904      2.00000
    207      -6.5748      2.00000
    208      -6.5283      2.00000
    209      -6.4974      2.00000
    210      -6.4875      2.00000
    211      -6.4746      2.00000
    212      -6.4684      2.00000
    213      -6.3630      2.00000
    214      -6.3358      2.00000
    215      -6.2459      2.00000
    216      -6.2220      2.00000
    217      -6.1828      2.00000
    218      -5.8684      2.00000
    219      -5.8351      2.00000
    220      -5.7588      2.00000
    221      -5.6911      2.00000
    222      -5.6589      2.00000
    223      -5.6478      2.00000
    224      -5.6094      2.00000
    225      -5.5761      2.00000
    226      -5.5464      2.00000
    227      -5.5245      2.00000
    228      -5.4704      2.00000
    229      -5.4701      2.00000
    230      -5.4377      2.00000
    231      -5.3812      2.00000
    232      -5.3374      2.00000
    233      -5.2882      2.00000
    234      -5.2570      2.00000
    235      -5.1913      2.00000
    236      -5.1299      2.00000
    237      -5.1019      2.00000
    238      -4.9593      2.00000
    239      -4.8380      2.00000
    240      -4.7896      2.00000
    241      -4.7845      2.00000
    242      -4.6756      2.00000
    243      -4.6624      2.00000
    244      -4.6265      2.00000
    245      -4.6027      2.00000
    246      -4.5597      2.00000
    247      -4.5576      2.00000
    248      -4.5335      2.00000
    249      -4.4685      2.00000
    250      -4.4584      2.00000
    251      -4.3882      2.00000
    252      -4.3279      2.00000
    253      -4.3142      2.00000
    254      -4.2837      2.00000
    255      -4.2703      2.00000
    256      -4.2207      2.00000
    257      -4.1947      2.00000
    258      -4.1500      2.00000
    259      -4.1106      2.00000
    260      -4.0840      2.00000
    261      -4.0396      2.00000
    262      -4.0252      2.00000
    263      -3.9279      2.00000
    264      -3.9223      2.00000
    265      -3.9167      2.00000
    266      -3.7491      2.00000
    267      -3.6615      2.00000
    268      -3.5882      2.00000
    269      -2.7069      2.00000
    270      -2.7043      2.00000
    271      -2.6209      2.00000
    272      -2.5937      2.00000
    273      -2.4979      2.00000
    274      -2.4977      2.00000
    275      -2.3957      1.99894
    276      -2.3940      1.99874
    277      -2.3814      1.99591
    278      -2.3359      1.88646
    279      -2.3178      1.71540
    280      -2.2935      1.29839
    281      -2.2788      0.97486
    282      -2.2433      0.29974
    283      -1.4398      0.00000
    284      -1.0412      0.00000
    285      -1.0026      0.00000
    286      -0.9041      0.00000
    287       0.3354      0.00000
    288       0.3639      0.00000
    289       0.4973      0.00000
    290       0.4979      0.00000
    291       0.6020      0.00000
    292       0.6614      0.00000
    293       0.7457      0.00000
    294       0.8508      0.00000
    295       1.0491      0.00000
    296       1.2589      0.00000
    297       1.2876      0.00000
    298       1.3665      0.00000
    299       1.5033      0.00000
    300       1.5856      0.00000
    301       1.6434      0.00000
    302       1.6864      0.00000
    303       1.8153      0.00000
    304       1.8895      0.00000
    305       1.9190      0.00000
    306       2.0336      0.00000
    307       2.0403      0.00000
    308       2.1012      0.00000
    309       2.1391      0.00000
    310       2.1909      0.00000
    311       2.2438      0.00000
    312       2.3728      0.00000
    313       2.3973      0.00000
    314       2.4551      0.00000
    315       2.4759      0.00000
    316       2.5579      0.00000
    317       2.5823      0.00000
    318       2.6027      0.00000
    319       2.6889      0.00000
    320       2.6932      0.00000
    321       2.7086      0.00000
    322       2.7210      0.00000
    323       2.7940      0.00000
    324       2.8079      0.00000
    325       2.8363      0.00000
    326       2.8976      0.00000
    327       2.9507      0.00000
    328       3.0257      0.00000
    329       3.0801      0.00000
    330       3.0965      0.00000
    331       3.1401      0.00000
    332       3.1686      0.00000
    333       3.1725      0.00000
    334       3.1942      0.00000
    335       3.2935      0.00000
    336       3.3017      0.00000
    337       3.3545      0.00000
    338       3.3895      0.00000
    339       3.3906      0.00000
    340       3.4565      0.00000
    341       3.4995      0.00000
    342       3.5350      0.00000
    343       3.5771      0.00000
    344       3.6013      0.00000
    345       3.6250      0.00000
    346       3.6532      0.00000
    347       3.6724      0.00000
    348       3.7565      0.00000
    349       3.7842      0.00000
    350       3.8659      0.00000
    351       3.9212      0.00000
    352       3.9626      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.667  -0.294  -0.000  -0.007   0.001  -0.000  -0.007   0.001
 -0.294  -1.866  -0.000  -0.009   0.002  -0.000  -0.009   0.002
 -0.000  -0.000 -17.285  -0.000  -0.000 -17.020  -0.000  -0.000
 -0.007  -0.009  -0.000 -17.296  -0.007  -0.000 -17.030  -0.007
  0.001   0.002  -0.000  -0.007 -17.295  -0.000  -0.007 -17.029
 -0.000  -0.000 -17.020  -0.000  -0.000 -16.751  -0.000  -0.000
 -0.007  -0.009  -0.000 -17.030  -0.007  -0.000 -16.762  -0.006
  0.001   0.002  -0.000  -0.007 -17.029  -0.000  -0.006 -16.760
 -0.000  -0.000   0.002   0.000  -0.000   0.002   0.000  -0.000
 -0.000  -0.000  -0.008  -0.000   0.000  -0.008  -0.000   0.000
 -0.003  -0.001   0.000  -0.011  -0.001   0.000  -0.010  -0.001
 -0.005  -0.001   0.000   0.002  -0.008   0.000   0.002  -0.008
 -0.004  -0.001   0.000  -0.000   0.002   0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.140   0.028   0.000   0.142  -0.029   0.000   0.000   0.002   0.004   0.003
 -0.003   0.269   0.000   0.262  -0.016   0.000  -0.183   0.003   0.000   0.000  -0.004  -0.023  -0.013
  0.000   0.000   4.173   0.000   0.000  -2.106   0.000   0.000  -0.023   0.070   0.000   0.000   0.000
 -0.140   0.262   0.000   3.294  -0.829   0.000  -1.363   0.737   0.000   0.000   0.083  -0.043  -0.034
  0.028  -0.016   0.000  -0.829   3.226   0.000   0.737  -1.279   0.000   0.000  -0.022   0.002   0.025
  0.000   0.000  -2.106   0.000   0.000   2.054   0.000   0.000   0.017  -0.050   0.000   0.000   0.000
  0.142  -0.183   0.000  -1.363   0.737   0.000   1.441  -0.649   0.000   0.000  -0.057   0.036   0.031
 -0.029   0.003   0.000   0.737  -1.279   0.000  -0.649   1.343   0.000   0.000   0.021   0.011  -0.025
  0.000   0.000  -0.023   0.000   0.000   0.017   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.070   0.000   0.000  -0.050   0.000   0.000  -0.004   0.013   0.000   0.000   0.000
  0.002  -0.004   0.000   0.083  -0.022   0.000  -0.057   0.021   0.000   0.000   0.005  -0.002  -0.000
  0.004  -0.023   0.000  -0.043   0.002   0.000   0.036   0.011   0.000   0.000  -0.002   0.005   0.000
  0.003  -0.013   0.000  -0.034   0.025   0.000   0.031  -0.025   0.000   0.000  -0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193821
  Edisp (eV):   -9.14762

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  105555.67842104836.11207************    -0.00000     0.00000   213.44845
  Hartree114594.31489114300.55020************    -0.00000    -0.00000   216.92290
  E(xc)   -2501.99398 -2504.35080 -2501.69630     0.00000    -0.00000     1.04039
  Local  ************************212289.18261     0.00000     0.00000  -416.50433
  n-local  -659.73076  -665.30143  -674.78466     0.00000    -0.00000    -6.76747
  augment   147.71869   159.71906   160.27144    -0.00000    -0.00000    -1.12605
  Kinetic 10119.93079 10295.51006 10265.89511     0.00000     0.00000   -11.01265
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.64326    -9.93605    -7.35498    -0.00000     0.00000    -0.01249
  -------------------------------------------------------------------------------------
  Total       5.66144     8.83603     1.34618     0.00000     0.00000    -4.01125
  in kB       2.46184     3.84228     0.58538     0.00000     0.00000    -1.74426
  external pressure =        2.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.124E+03 -.149E-12 0.729E+03   -.123E+03 -.169E-14 -.733E+03   -.597E+00 0.000E+00 0.342E+01   -.144E+00 0.591E-12 0.126E+00
   -.925E+02 0.368E-11 0.410E+02   0.927E+02 0.122E-13 -.437E+02   -.263E+00 0.000E+00 0.276E+01   -.740E-02 0.562E-12 -.173E-01
   0.638E+02 -.690E+02 0.744E+02   -.639E+02 0.687E+02 -.783E+02   0.329E-01 0.388E+00 0.393E+01   -.378E-01 0.153E-01 -.209E+00
   0.638E+02 0.690E+02 0.744E+02   -.639E+02 -.687E+02 -.783E+02   0.329E-01 -.388E+00 0.393E+01   -.378E-01 -.153E-01 -.209E+00
   -.796E+02 0.139E-11 0.665E+02   0.799E+02 0.178E-14 -.688E+02   -.367E+00 0.000E+00 0.258E+01   0.216E-01 -.692E-12 -.167E+00
   0.800E+02 -.256E-11 0.705E+03   -.799E+02 -.435E-13 -.710E+03   -.245E+00 0.000E+00 0.417E+01   0.148E+00 -.619E-12 -.392E+00
   -.577E+02 -.844E+02 0.718E+03   0.577E+02 0.840E+02 -.722E+03   -.210E+00 0.424E+00 0.393E+01   0.226E+00 -.156E+00 -.697E-01
   -.577E+02 0.844E+02 0.718E+03   0.577E+02 -.840E+02 -.722E+03   -.210E+00 -.424E+00 0.393E+01   0.226E+00 0.156E+00 -.697E-01
   0.435E+01 -.324E+01 0.918E+02   -.409E+01 0.256E+01 -.936E+02   -.449E+00 0.932E+00 0.164E+01   -.471E-02 0.148E-01 0.994E-02
   0.435E+01 0.324E+01 0.918E+02   -.409E+01 -.256E+01 -.936E+02   -.449E+00 -.932E+00 0.164E+01   -.471E-02 -.148E-01 0.994E-02
   0.172E+01 0.915E+01 -.248E+03   -.157E+01 -.880E+01 0.247E+03   -.993E-01 -.148E+00 0.113E+01   0.504E-02 -.312E-01 -.533E-02
   0.172E+01 -.915E+01 -.248E+03   -.157E+01 0.880E+01 0.247E+03   -.993E-01 0.148E+00 0.113E+01   0.504E-02 0.312E-01 -.533E-02
   0.110E+02 -.127E-12 -.283E+03   -.123E+02 0.516E-14 0.281E+03   0.151E+01 0.000E+00 0.240E+01   0.217E-01 -.226E-13 -.363E-01
   0.262E+02 -.457E-12 -.292E+03   -.263E+02 0.686E-13 0.291E+03   0.695E-03 0.000E+00 0.148E+01   -.160E-01 0.134E-12 0.141E-01
   0.572E+01 -.130E+02 -.243E+03   -.602E+01 0.120E+02 0.242E+03   0.165E+00 0.658E+00 0.144E+01   -.469E-02 -.350E-01 -.231E-01
   0.572E+01 0.130E+02 -.243E+03   -.602E+01 -.120E+02 0.242E+03   0.165E+00 -.658E+00 0.144E+01   -.469E-02 0.350E-01 -.231E-01
   0.209E+01 0.324E+01 -.418E+03   -.788E+00 -.300E+01 0.411E+03   -.126E+01 -.203E+00 0.678E+01   0.147E-01 -.628E-01 -.996E-01
   0.209E+01 -.324E+01 -.418E+03   -.788E+00 0.300E+01 0.411E+03   -.126E+01 0.203E+00 0.678E+01   0.147E-01 0.628E-01 -.996E-01
   -.637E+00 -.881E+01 -.428E+03   0.230E+01 0.927E+01 0.421E+03   -.150E+01 -.199E+00 0.694E+01   -.148E-01 -.560E-01 -.193E-01
   -.637E+00 0.881E+01 -.428E+03   0.230E+01 -.927E+01 0.421E+03   -.150E+01 0.199E+00 0.694E+01   -.148E-01 0.560E-01 -.193E-01
   0.374E+01 -.434E+01 0.783E+03   -.454E+01 0.246E+01 -.788E+03   0.561E+00 0.207E+01 0.570E+01   0.114E-01 -.269E-01 0.116E+00
   0.374E+01 0.434E+01 0.783E+03   -.454E+01 -.246E+01 -.788E+03   0.561E+00 -.207E+01 0.570E+01   0.114E-01 0.269E-01 0.116E+00
   -.721E+01 0.188E+02 0.769E+03   0.553E+01 -.187E+02 -.772E+03   0.156E+01 0.478E-01 0.287E+01   -.506E-01 -.104E+00 -.250E+00
   -.721E+01 -.188E+02 0.769E+03   0.553E+01 0.187E+02 -.772E+03   0.156E+01 -.478E-01 0.287E+01   -.506E-01 0.104E+00 -.250E+00
   0.800E+02 0.311E-12 0.193E+02   -.802E+02 0.597E-13 -.199E+02   0.270E+00 0.000E+00 0.485E+00   0.294E-01 0.996E-13 0.254E-01
   -.677E+02 -.164E-11 -.513E+03   0.678E+02 0.123E-12 0.512E+03   -.940E-01 0.000E+00 0.722E+00   0.263E-01 0.682E-12 0.215E-01
   -.474E+02 -.960E+02 -.206E+03   0.477E+02 0.964E+02 0.205E+03   -.282E+00 -.294E+00 0.860E+00   0.887E-02 -.319E-01 -.120E+00
   -.474E+02 0.960E+02 -.206E+03   0.477E+02 -.964E+02 0.205E+03   -.282E+00 0.294E+00 0.860E+00   0.887E-02 0.319E-01 -.120E+00
   -.955E+01 -.284E-11 0.369E+03   0.103E+02 -.231E-13 -.371E+03   -.757E+00 0.000E+00 0.234E+01   -.690E-01 -.798E-12 -.162E+00
   0.510E+02 0.113E-11 0.804E+03   -.517E+02 0.124E-13 -.806E+03   0.767E+00 0.000E+00 0.165E+01   0.497E-01 -.915E-12 -.854E-01
   0.124E+02 -.882E+02 0.528E+03   -.128E+02 0.881E+02 -.529E+03   0.366E+00 0.338E+00 0.164E+01   -.765E-01 -.786E-01 -.404E-01
   0.124E+02 0.882E+02 0.528E+03   -.128E+02 -.881E+02 -.529E+03   0.366E+00 -.338E+00 0.164E+01   -.765E-01 0.786E-01 -.404E-01
   -.594E+02 -.218E+03 -.716E+03   0.638E+02 0.250E+03 0.736E+03   -.458E+01 -.318E+02 -.194E+02   -.195E-01 -.779E-01 -.347E-01
   -.594E+02 0.218E+03 -.716E+03   0.638E+02 -.250E+03 0.736E+03   -.458E+01 0.318E+02 -.194E+02   -.195E-01 0.779E-01 -.347E-01
   -.586E+02 0.233E+03 -.674E+03   0.622E+02 -.266E+03 0.690E+03   -.369E+01 0.342E+02 -.160E+02   0.226E-01 -.818E-01 -.530E-01
   -.586E+02 -.233E+03 -.674E+03   0.622E+02 0.266E+03 0.690E+03   -.369E+01 -.342E+02 -.160E+02   0.226E-01 0.818E-01 -.530E-01
   0.256E+03 -.246E+02 -.440E+03   -.296E+03 0.319E+02 0.433E+03   0.399E+02 -.708E+01 0.645E+01   -.369E-02 -.766E-01 -.144E+00
   0.256E+03 0.246E+02 -.440E+03   -.296E+03 -.319E+02 0.433E+03   0.399E+02 0.708E+01 0.645E+01   -.369E-02 0.766E-01 -.144E+00
   -.867E+02 -.175E+03 -.664E+03   0.105E+03 0.202E+03 0.679E+03   -.181E+02 -.279E+02 -.149E+02   0.432E-01 -.612E-01 -.131E+00
   -.867E+02 0.175E+03 -.664E+03   0.105E+03 -.202E+03 0.679E+03   -.181E+02 0.279E+02 -.149E+02   0.432E-01 0.612E-01 -.131E+00
   -.862E+02 0.177E+03 -.629E+03   0.104E+03 -.208E+03 0.641E+03   -.182E+02 0.316E+02 -.118E+02   -.557E-01 -.511E-01 0.305E-01
   -.862E+02 -.177E+03 -.629E+03   0.104E+03 0.208E+03 0.641E+03   -.182E+02 -.316E+02 -.118E+02   -.557E-01 0.511E-01 0.305E-01
   0.237E+03 0.201E+02 -.491E+03   -.276E+03 -.279E+02 0.488E+03   0.386E+02 0.775E+01 0.232E+01   -.584E-03 -.591E-01 -.455E-02
   0.237E+03 -.201E+02 -.491E+03   -.276E+03 0.279E+02 0.488E+03   0.386E+02 -.775E+01 0.232E+01   -.584E-03 0.591E-01 -.455E-02
   -.790E+02 -.366E+02 0.928E+02   0.949E+02 0.391E+02 -.143E+03   -.159E+02 -.254E+01 0.503E+02   0.275E-01 -.239E-01 -.102E+00
   -.790E+02 0.366E+02 0.928E+02   0.949E+02 -.391E+02 -.143E+03   -.159E+02 0.254E+01 0.503E+02   0.275E-01 0.239E-01 -.102E+00
   -.522E+02 -.134E+01 0.117E+03   0.642E+02 0.327E+01 -.168E+03   -.119E+02 -.189E+01 0.519E+02   0.131E-01 -.636E-02 -.474E-01
   -.522E+02 0.134E+01 0.117E+03   0.642E+02 -.327E+01 -.168E+03   -.119E+02 0.189E+01 0.519E+02   0.131E-01 0.636E-02 -.474E-01
   0.775E+02 0.116E-11 -.645E+03   -.512E+02 0.120E-12 0.656E+03   -.266E+02 0.000E+00 -.106E+02   0.353E-01 0.487E-12 0.112E+00
   0.386E+01 0.828E+02 -.189E+02   -.264E+01 -.461E+02 0.205E+02   -.140E+01 -.369E+02 -.174E+01   -.327E-02 0.922E-02 -.210E-01
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 -----------------------------------------------------------------------------------------------
   -.771E+01 0.757E-10 -.276E+03   0.119E-11 0.143E-12 -.582E-11   0.777E+01 0.000E+00 0.280E+03   -.484E-01 0.607E-11 -.460E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.86789      8.02780      2.18641         0.185031      0.000000     -0.271929
      4.96010      8.02780      5.19749        -0.090719      0.000000      0.151951
      5.46285     12.92368      4.68397        -0.078731      0.058600     -0.116680
      5.46285      3.13192      4.68397        -0.078731     -0.058600     -0.116680
      0.33633      0.00000      5.07430        -0.062705      0.000000      0.141212
      3.67218      0.00000      2.32877         0.008572      0.000000     -0.227278
      2.74873      5.17934      2.45038        -0.043726     -0.070940     -0.194668
      2.74873     10.87626      2.45038        -0.043726      0.070940     -0.194668
      9.06885     11.87461      3.63917        -0.200108      0.283541     -0.149072
      9.06885      4.18099      3.63917        -0.200108     -0.283541     -0.149072
      1.13235     11.74675      8.55462         0.050825      0.092859      0.161725
      1.13235      4.30885      8.55462         0.050825     -0.092859      0.161725
      8.23459      0.00000      8.90430         0.268812      0.000000      0.071020
      3.39667      8.02780      8.94806        -0.155485      0.000000     -0.138095
      6.03940     12.44421      8.54216        -0.146503     -0.300888      0.024982
      6.03940      3.61139      8.54216        -0.146503      0.300888      0.024982
      8.50760     13.39903      7.12320         0.086238      0.006551     -0.582729
      8.50760      2.65657      7.12320         0.086238     -0.006551     -0.582729
      3.72890     10.74025      7.21379         0.149357      0.179444     -0.151813
      3.72890      5.31535      7.21379         0.149357     -0.179444     -0.151813
      9.42420      5.35817      0.88381        -0.233597      0.176718      0.365120
      9.42420     10.69743      0.88381        -0.233597     -0.176718      0.365120
      4.67949      2.84238      1.05840        -0.157934      0.008197      0.480195
      4.67949     13.21322      1.05840        -0.157934     -0.008197      0.480195
      1.57764      8.02780      5.20736         0.107646      0.000000     -0.099312
      7.81147      8.02780      7.48332         0.052574      0.000000      0.100017
      2.77068     14.18051      6.07655         0.038133     -0.048489     -0.027082
      2.77068      1.87509      6.07655         0.038133      0.048489     -0.027082
      6.85449      0.00000      3.92661        -0.153992      0.000000      0.287357
      0.57766      0.00000      2.20833         0.026989      0.000000     -0.057439
      5.69207      6.04236      3.10740        -0.032136      0.034874      0.085123
      5.69207     10.01324      3.10740        -0.032136     -0.034874      0.085123
      4.26976     11.90213      8.01639        -0.195024     -0.203320     -0.014439
      4.26976      4.15347      8.01639        -0.195024      0.203320     -0.014439
      8.97704     12.16227      7.85903        -0.109897      0.141492     -0.003890
      8.97704      3.89333      7.85903        -0.109897     -0.141492     -0.003890
      7.01582     13.40900      7.23396         0.078684      0.172728     -0.071369
      7.01582      2.64660      7.23396         0.078684     -0.172728     -0.071369
      9.03849     14.59101      7.89663         0.007696     -0.227896      0.110508
      9.03849      1.46459      7.89663         0.007696      0.227896      0.110508
      4.27627      9.47726      7.84179        -0.100813      0.133873      0.151859
      4.27627      6.57834      7.84179        -0.100813     -0.133873      0.151859
      2.24216     10.75073      7.39425         0.228262     -0.079642      0.034717
      2.24216      5.30487      7.39425         0.228262      0.079642      0.034717
      8.94804     13.46930      5.75347        -0.019126     -0.044132      0.360028
      8.94804      2.58630      5.75347        -0.019126      0.044132      0.360028
      4.07573     10.80121      5.81632         0.088120     -0.004978      0.073862
      4.07573      5.25439      5.81632         0.088120      0.004978      0.073862
      1.58133      8.02780      8.09373        -0.160647      0.000000      0.287570
      7.63940     10.92708      5.02816        -0.181821     -0.172140     -0.163096
      7.63940      5.12852      5.02816        -0.181821      0.172140     -0.163096
      1.90791     13.57907      8.76693        -0.028512     -0.195478      0.003541
      1.90791      2.47653      8.76693        -0.028512      0.195478      0.003541
      6.71863     10.58012      8.73807         0.101842      0.275698      0.070516
      6.71863      5.47548      8.73807         0.101842     -0.275698      0.070516
      0.77093     10.97934      5.00190         0.177619     -0.133962     -0.067348
      0.77093      5.07626      5.00190         0.177619      0.133962     -0.067348
      2.86784      8.02780      2.33620         0.312893      0.000000     -0.079580
      4.07750      4.04337      0.44802         0.178558     -0.063563     -0.082110
      4.07750     12.01223      0.44802         0.178558      0.063563     -0.082110
      8.76897      4.04973      0.80801        -0.132167     -0.466050     -0.223633
      8.76897     12.00587      0.80801        -0.132167      0.466050     -0.223633
      1.18458      5.29777      0.34202         0.070989      0.119894      0.047584
      1.18458     10.75783      0.34202         0.070989     -0.119894      0.047584
      8.63136      6.42753      0.26588         0.060668     -0.092409      0.014758
      8.63136      9.62807      0.26588         0.060668      0.092409      0.014758
      4.30230      1.61771      0.32198         0.134734      0.170869     -0.028469
      4.30230     14.43789      0.32198         0.134734     -0.170869     -0.028469
      6.17859      2.97413      1.06735        -0.201845     -0.053074     -0.119489
      6.17859     13.08147      1.06735        -0.201845      0.053074     -0.119489
      9.50872      5.65872      2.43278         0.161415      0.260926     -0.191893
      9.50872     10.39688      2.43278         0.161415     -0.260926     -0.191893
      4.19353      2.72096      2.50506         0.114343     -0.012105     -0.177404
      4.19353     13.33464      2.50506         0.114343      0.012105     -0.177404
      5.14661      8.02780     10.08454         0.124501      0.000000     -0.197490
      6.35888      0.00000      8.63852        -0.477619      0.000000      0.492122
      0.38497      0.00000     10.13680         0.187856      0.000000     -0.169122
      0.93555      2.73153      3.41011         0.025357     -0.049651     -0.083039
      0.93555     13.32407      3.41011         0.025357      0.049651     -0.083039
      5.81954     13.34898     10.32494        -0.009519      0.097210     -0.131009
      5.81954      2.70662     10.32494        -0.009519     -0.097210     -0.131009
      0.75724     10.66625     10.17446         0.021398     -0.526187      0.103004
      0.75724      5.38935     10.17446         0.021398      0.526187      0.103004
      7.57095      2.91136      3.14726         0.182172      0.175869     -0.014519
      7.57095     13.14424      3.14726         0.182172     -0.175869     -0.014519
      5.42734      0.00000      6.28395        -0.207481      0.000000     -0.019115
      1.50164      8.02780      7.06745        -0.007135      0.000000      0.064973
      0.67186      8.02780      8.46142         0.123048      0.000000     -0.214827
      6.92391     10.51342      4.39185         0.249707      0.088955      0.190286
      6.92391      5.54218      4.39185         0.249707     -0.088955      0.190286
      8.04785     10.18663      5.51785        -0.038283      0.073167     -0.134740
      8.04785      5.86897      5.51785        -0.038283     -0.073167     -0.134740
      2.37052     13.72805      7.84163         0.071174      0.229958      0.034339
      2.37052      2.32755      7.84163         0.071174     -0.229958      0.034339
      1.08546     14.10727      8.64019        -0.110234      0.279273     -0.017568
      1.08546      1.94833      8.64019        -0.110234     -0.279273     -0.017568
      7.46204     10.25525      8.17352        -0.170415     -0.213878      0.090297
      7.46204      5.80035      8.17352        -0.170415      0.213878      0.090297
      5.95573      9.99521      8.50604        -0.029825     -0.245066     -0.077361
      5.95573      6.06039      8.50604        -0.029825      0.245066     -0.077361
      0.95137     10.00750      4.91216         0.000449      0.050959     -0.012661
      0.95137      6.04810      4.91216         0.000449     -0.050959     -0.012661
      1.35639     11.27577      5.71774         0.074929      0.043306     -0.021145
      1.35639      4.77983      5.71774         0.074929     -0.043306     -0.021145
      2.67120      8.02780      3.29326        -0.074022      0.000000      0.052020
      3.84549      8.02780      2.25650        -0.113248      0.000000      0.004491
      5.23136      8.02780     11.04957         0.043619      0.000000      0.197641
      6.04450      8.02780      9.67484        -0.045023      0.000000      0.031230
      5.81744      0.00000      7.24414         0.027738      0.000000      0.133602
      0.48091      0.00000     11.10491        -0.078989      0.000000      0.144340
      5.58560      0.00000      9.23585         0.273319      0.000000     -0.130810
      1.30254      0.00000      9.76514        -0.341958      0.000000      0.124593
      1.62436      2.58969      4.09194        -0.021587     -0.019939     -0.131140
      1.62436     13.46591      4.09194        -0.021587      0.019939     -0.131140
      0.88120      1.88332      2.85403        -0.022945      0.294503      0.115456
      0.88120     14.17228      2.85403        -0.022945     -0.294503      0.115456
      4.88385     13.43341     10.60611         0.001754      0.042041      0.129867
      4.88385      2.62219     10.60611         0.001754     -0.042041      0.129867
      6.21406     14.26074     10.38522        -0.057235     -0.032775      0.031495
      6.21406      1.79486     10.38522        -0.057235      0.032775      0.031495
      9.41025     10.46684     10.34978         0.260489     -0.098145      0.087152
      9.41025      5.58876     10.34978         0.260489      0.098145      0.087152
      1.28204      9.79627     10.29880        -0.323899      0.397500      0.014976
      1.28204      6.25933     10.29880        -0.323899     -0.397500      0.014976
      7.79222      1.95981      3.17130        -0.034044      0.040525     -0.052310
      7.79222     14.09579      3.17130        -0.034044     -0.040525     -0.052310
      7.01091      3.01867      2.25692         0.126880     -0.029098     -0.020706
      7.01091     13.03693      2.25692         0.126880      0.029098     -0.020706
      6.03647      0.00000      5.31616         0.068371      0.000000     -0.107965
      4.44272      0.00000      6.22771         0.034321      0.000000     -0.011190
 -----------------------------------------------------------------------------------
    total drift:                                0.010612      0.000000      0.046261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -662.3387542191 eV

  energy  without entropy=     -662.2557695386  energy(sigma->0) =     -662.29726188
 
 d Force = 0.2255455E-01[ 0.841E-03, 0.443E-01]  d Energy = 0.2344392E-01-0.889E-03
 d Force = 0.2312585E+03[ 0.232E+03, 0.231E+03]  d Ewald  = 0.2312589E+03-0.392E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.6423374E-01  (-0.1120481E+02)
 number of electron     560.0000036 magnetization 
 augmentation part       34.5680772 magnetization 

  free energy =  -0.653127731940E+03  energy without entropy=  -0.653051168274E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4506203E+00  (-0.4821178E+00)
 number of electron     560.0000034 magnetization 
 augmentation part       34.1787755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1863
  0.1863

  free energy =  -0.653578352282E+03  energy without entropy=  -0.653529974242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.7588888E-01  (-0.6732683E+00)
 number of electron     560.0000037 magnetization 
 augmentation part       34.6736728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4494
  0.8037  0.0950

  free energy =  -0.653502463404E+03  energy without entropy=  -0.653442049861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.3321573E-01  (-0.7629556E-01)
 number of electron     560.0000035 magnetization 
 augmentation part       34.7711942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3605
  0.8267  0.1080  0.1469

  free energy =  -0.653469247673E+03  energy without entropy=  -0.653432661115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.7010258E-01  (-0.8381533E-01)
 number of electron     560.0000037 magnetization 
 augmentation part       34.5209097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5453
  0.9891  0.9891  0.0952  0.1076

  free energy =  -0.653399145094E+03  energy without entropy=  -0.653340250182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3896205E-01  (-0.3570143E-01)
 number of electron     560.0000036 magnetization 
 augmentation part       34.5779724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6984
  1.6147  1.0774  0.6019  0.1059  0.0923

  free energy =  -0.653360183045E+03  energy without entropy=  -0.653283604717E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1677578E-01  (-0.2105842E-01)
 number of electron     560.0000035 magnetization 
 augmentation part       34.3806844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.0125  1.0761  0.6698  0.6698  0.1052  0.0925

  free energy =  -0.653376958826E+03  energy without entropy=  -0.653290865229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1466516E-01  (-0.2966053E-01)
 number of electron     560.0000036 magnetization 
 augmentation part       34.6033754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  2.1934  0.9473  0.7065  0.6425  0.6425  0.1052  0.0925

  free energy =  -0.653362293665E+03  energy without entropy=  -0.653291193519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.4146235E-02  (-0.1691158E-02)
 number of electron     560.0000036 magnetization 
 augmentation part       34.5438011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8409
  2.2910  1.1671  1.1671  0.6226  0.6226  0.6588  0.1052  0.0925

  free energy =  -0.653358147429E+03  energy without entropy=  -0.653280700883E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.2683692E-03  (-0.1986726E-03)
 number of electron     560.0000036 magnetization 
 augmentation part       34.5438011 magnetization 

  free energy =  -0.653357879060E+03  energy without entropy=  -0.653279629399E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4005       2 -39.3954       3 -38.6123       4 -38.6123       5 -39.2605
       6 -37.5413       7 -37.4690       8 -37.4690       9 -42.4142      10 -42.4142
      11 -45.0760      12 -45.0760      13 -45.0790      14 -44.8984      15 -45.2445
      16 -45.2445      17-100.5438      18-100.5438      19-100.3721      20-100.3721
      21 -96.3687      22 -96.3687      23 -96.2934      24 -96.2934      25 -97.7799
      26 -97.9204      27 -97.6305      28 -97.6305      29 -97.5648      30 -95.9825
      31 -96.2892      32 -96.2892      33 -80.1388      34 -80.1388      35 -80.3599
      36 -80.3599      37 -80.2959      38 -80.2959      39 -80.3423      40 -80.3423
      41 -80.1042      42 -80.1042      43 -80.2210      44 -80.2210      45 -79.6775
      46 -79.6775      47 -79.5036      48 -79.5036      49 -80.0326      50 -78.8165
      51 -78.8165      52 -80.5297      53 -80.5297      54 -81.0588      55 -81.0588
      56 -79.2306      57 -79.2306      58 -77.6685      59 -76.1115      60 -76.1115
      61 -76.1918      62 -76.1918      63 -76.2586      64 -76.2586      65 -76.2166
      66 -76.2166      67 -76.0684      68 -76.0684      69 -76.4219      70 -76.4219
      71 -76.4515      72 -76.4515      73 -76.0272      74 -76.0272      75 -81.4612
      76 -79.3063      77 -81.9969      78 -78.5048      79 -78.5048      80 -82.1152
      81 -82.1152      82 -81.6903      83 -81.6903      84 -77.7501      85 -77.7501
      86 -80.3946      87 -42.5003      88 -43.8165      89 -41.3794      90 -41.3794
      91 -42.9180      92 -42.9180      93 -42.8922      94 -42.8922      95 -44.2584
      96 -44.2584      97 -44.3694      98 -44.3694      99 -44.3608     100 -44.3608
     101 -42.5806     102 -42.5806     103 -43.2386     104 -43.2386     105 -41.7828
     106 -41.5592     107 -45.2389     108 -44.8711     109 -42.7521     110 -45.6991
     111 -43.9443     112 -45.4976     113 -42.4242     114 -42.4242     115 -41.3512
     116 -41.3512     117 -45.6841     118 -45.6841     119 -45.3002     120 -45.3002
     121 -45.3060     122 -45.3060     123 -44.4484     124 -44.4484     125 -41.7762
     126 -41.7762     127 -39.8427     128 -39.8427     129 -41.5004     130 -43.5855
 
 
 
 E-fermi :  -2.2461     XC(G=0):  -4.1992     alpha+bet : -3.1975

 Fermi energy:        -2.2461409864

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1235      2.00000
      2     -31.9960      2.00000
      3     -31.3602      2.00000
      4     -31.3602      2.00000
      5     -30.2822      2.00000
      6     -30.2134      2.00000
      7     -30.2129      2.00000
      8     -30.1430      2.00000
      9     -28.9675      2.00000
     10     -28.9615      2.00000
     11     -28.7939      2.00000
     12     -28.7880      2.00000
     13     -26.6676      2.00000
     14     -26.6652      2.00000
     15     -26.5799      2.00000
     16     -26.1354      2.00000
     17     -26.1339      2.00000
     18     -26.0461      2.00000
     19     -25.7134      2.00000
     20     -25.7047      2.00000
     21     -25.1927      2.00000
     22     -25.1923      2.00000
     23     -24.9921      2.00000
     24     -24.9190      2.00000
     25     -24.9186      2.00000
     26     -24.8855      2.00000
     27     -24.8834      2.00000
     28     -24.7846      2.00000
     29     -24.7840      2.00000
     30     -24.7491      2.00000
     31     -24.7319      2.00000
     32     -24.7071      2.00000
     33     -24.7045      2.00000
     34     -24.6941      2.00000
     35     -24.6422      2.00000
     36     -24.6155      2.00000
     37     -24.6149      2.00000
     38     -24.5565      2.00000
     39     -24.4595      2.00000
     40     -24.4407      2.00000
     41     -23.9592      2.00000
     42     -23.9555      2.00000
     43     -23.3492      2.00000
     44     -23.3488      2.00000
     45     -23.2492      2.00000
     46     -23.0741      2.00000
     47     -23.0705      2.00000
     48     -22.4281      2.00000
     49     -22.3577      2.00000
     50     -22.3544      2.00000
     51     -20.8512      2.00000
     52     -20.8355      2.00000
     53     -20.8167      2.00000
     54     -20.8159      2.00000
     55     -20.6440      2.00000
     56     -20.6437      2.00000
     57     -20.5847      2.00000
     58     -20.5771      2.00000
     59     -20.4970      2.00000
     60     -20.4962      2.00000
     61     -20.3479      2.00000
     62     -20.3476      2.00000
     63     -17.4617      2.00000
     64     -17.4452      2.00000
     65     -17.3482      2.00000
     66     -17.2914      2.00000
     67     -17.2148      2.00000
     68     -16.1733      2.00000
     69     -16.1192      2.00000
     70     -15.9392      2.00000
     71     -15.6873      2.00000
     72     -15.5466      2.00000
     73     -15.5050      2.00000
     74     -15.4754      2.00000
     75     -15.4655      2.00000
     76     -15.1861      2.00000
     77     -15.0539      2.00000
     78     -14.9757      2.00000
     79     -14.9755      2.00000
     80     -14.9429      2.00000
     81     -14.8881      2.00000
     82     -14.8826      2.00000
     83     -14.8273      2.00000
     84     -14.7373      2.00000
     85     -14.7352      2.00000
     86     -14.6054      2.00000
     87     -14.4026      2.00000
     88     -14.3815      2.00000
     89     -14.3699      2.00000
     90     -14.0280      2.00000
     91     -13.9754      2.00000
     92     -13.9619      2.00000
     93     -13.8254      2.00000
     94     -13.8098      2.00000
     95     -13.7790      2.00000
     96     -13.7673      2.00000
     97     -13.7622      2.00000
     98     -13.7491      2.00000
     99     -13.7483      2.00000
    100     -13.7116      2.00000
    101     -13.7021      2.00000
    102     -13.6891      2.00000
    103     -13.6354      2.00000
    104     -13.6168      2.00000
    105     -13.4045      2.00000
    106     -13.3549      2.00000
    107     -12.9903      2.00000
    108     -12.8090      2.00000
    109     -12.7711      2.00000
    110     -12.7012      2.00000
    111     -12.5860      2.00000
    112     -12.5777      2.00000
    113     -12.5125      2.00000
    114     -12.4504      2.00000
    115     -12.4196      2.00000
    116     -12.2900      2.00000
    117     -12.2808      2.00000
    118     -12.2420      2.00000
    119     -12.1703      2.00000
    120     -11.8999      2.00000
    121     -11.8165      2.00000
    122     -11.6426      2.00000
    123     -11.6091      2.00000
    124     -11.5164      2.00000
    125     -11.4525      2.00000
    126     -11.4391      2.00000
    127     -11.2691      2.00000
    128     -11.2632      2.00000
    129     -11.2308      2.00000
    130     -11.2302      2.00000
    131     -11.1703      2.00000
    132     -11.1491      2.00000
    133     -11.0563      2.00000
    134     -10.9119      2.00000
    135     -10.8963      2.00000
    136     -10.8698      2.00000
    137     -10.7409      2.00000
    138     -10.7201      2.00000
    139     -10.6854      2.00000
    140     -10.6101      2.00000
    141     -10.3750      2.00000
    142     -10.3232      2.00000
    143     -10.3051      2.00000
    144     -10.1866      2.00000
    145     -10.1779      2.00000
    146     -10.0455      2.00000
    147      -9.6808      2.00000
    148      -9.6730      2.00000
    149      -9.5801      2.00000
    150      -9.5756      2.00000
    151      -9.4088      2.00000
    152      -9.3133      2.00000
    153      -9.1966      2.00000
    154      -9.1320      2.00000
    155      -9.0927      2.00000
    156      -9.0405      2.00000
    157      -8.9971      2.00000
    158      -8.9858      2.00000
    159      -8.9246      2.00000
    160      -8.8711      2.00000
    161      -8.8595      2.00000
    162      -8.7894      2.00000
    163      -8.6738      2.00000
    164      -8.6488      2.00000
    165      -8.6189      2.00000
    166      -8.6122      2.00000
    167      -8.5745      2.00000
    168      -8.4795      2.00000
    169      -8.4649      2.00000
    170      -8.4623      2.00000
    171      -8.4440      2.00000
    172      -8.3628      2.00000
    173      -8.3600      2.00000
    174      -8.3546      2.00000
    175      -8.2566      2.00000
    176      -8.2453      2.00000
    177      -8.2283      2.00000
    178      -8.2053      2.00000
    179      -8.1780      2.00000
    180      -8.1449      2.00000
    181      -8.0854      2.00000
    182      -8.0173      2.00000
    183      -8.0051      2.00000
    184      -7.9198      2.00000
    185      -7.8789      2.00000
    186      -7.7955      2.00000
    187      -7.7779      2.00000
    188      -7.7296      2.00000
    189      -7.6111      2.00000
    190      -7.5804      2.00000
    191      -7.5128      2.00000
    192      -7.4508      2.00000
    193      -7.4327      2.00000
    194      -7.4313      2.00000
    195      -7.3918      2.00000
    196      -7.3186      2.00000
    197      -7.3019      2.00000
    198      -7.2739      2.00000
    199      -7.0900      2.00000
    200      -7.0882      2.00000
    201      -7.0391      2.00000
    202      -7.0097      2.00000
    203      -6.8717      2.00000
    204      -6.8471      2.00000
    205      -6.6102      2.00000
    206      -6.5998      2.00000
    207      -6.5962      2.00000
    208      -6.5825      2.00000
    209      -6.5234      2.00000
    210      -6.5201      2.00000
    211      -6.4639      2.00000
    212      -6.4421      2.00000
    213      -6.4144      2.00000
    214      -6.3604      2.00000
    215      -6.3255      2.00000
    216      -6.3252      2.00000
    217      -6.2287      2.00000
    218      -5.8816      2.00000
    219      -5.8729      2.00000
    220      -5.7963      2.00000
    221      -5.7097      2.00000
    222      -5.6966      2.00000
    223      -5.6616      2.00000
    224      -5.6207      2.00000
    225      -5.6060      2.00000
    226      -5.5526      2.00000
    227      -5.5483      2.00000
    228      -5.5382      2.00000
    229      -5.5019      2.00000
    230      -5.4796      2.00000
    231      -5.4240      2.00000
    232      -5.3809      2.00000
    233      -5.2951      2.00000
    234      -5.2724      2.00000
    235      -5.2331      2.00000
    236      -5.1945      2.00000
    237      -5.1621      2.00000
    238      -4.9819      2.00000
    239      -4.8998      2.00000
    240      -4.8300      2.00000
    241      -4.8015      2.00000
    242      -4.6744      2.00000
    243      -4.6718      2.00000
    244      -4.6181      2.00000
    245      -4.5884      2.00000
    246      -4.5608      2.00000
    247      -4.5359      2.00000
    248      -4.5083      2.00000
    249      -4.4215      2.00000
    250      -4.4122      2.00000
    251      -4.3929      2.00000
    252      -4.3366      2.00000
    253      -4.3019      2.00000
    254      -4.2729      2.00000
    255      -4.2541      2.00000
    256      -4.2268      2.00000
    257      -4.2098      2.00000
    258      -4.1549      2.00000
    259      -4.0856      2.00000
    260      -4.0475      2.00000
    261      -4.0351      2.00000
    262      -4.0187      2.00000
    263      -3.9268      2.00000
    264      -3.9151      2.00000
    265      -3.9133      2.00000
    266      -3.7436      2.00000
    267      -3.6754      2.00000
    268      -3.5999      2.00000
    269      -2.7015      2.00000
    270      -2.7009      2.00000
    271      -2.6122      2.00000
    272      -2.5865      2.00000
    273      -2.5209      2.00000
    274      -2.5186      2.00000
    275      -2.4847      2.00000
    276      -2.4134      2.00000
    277      -2.4027      1.99999
    278      -2.3766      1.99977
    279      -2.3238      1.97193
    280      -2.2459      0.99364
    281      -2.2332      0.71516
    282      -2.1984      0.17707
    283      -1.2686      0.00000
    284      -0.6557      0.00000
    285      -0.5094      0.00000
    286      -0.4348      0.00000
    287      -0.4214      0.00000
    288      -0.1726      0.00000
    289       0.1307      0.00000
    290       0.4242      0.00000
    291       0.4285      0.00000
    292       0.6366      0.00000
    293       0.9004      0.00000
    294       1.0802      0.00000
    295       1.1734      0.00000
    296       1.2015      0.00000
    297       1.3543      0.00000
    298       1.4014      0.00000
    299       1.5014      0.00000
    300       1.6565      0.00000
    301       1.7099      0.00000
    302       1.7808      0.00000
    303       1.8223      0.00000
    304       1.8436      0.00000
    305       1.8483      0.00000
    306       1.9471      0.00000
    307       2.1052      0.00000
    308       2.1329      0.00000
    309       2.1719      0.00000
    310       2.2311      0.00000
    311       2.2656      0.00000
    312       2.3191      0.00000
    313       2.3498      0.00000
    314       2.4315      0.00000
    315       2.4993      0.00000
    316       2.5172      0.00000
    317       2.5489      0.00000
    318       2.6511      0.00000
    319       2.6591      0.00000
    320       2.7450      0.00000
    321       2.7502      0.00000
    322       2.8044      0.00000
    323       2.8177      0.00000
    324       2.8531      0.00000
    325       2.9048      0.00000
    326       2.9331      0.00000
    327       2.9614      0.00000
    328       2.9980      0.00000
    329       3.0409      0.00000
    330       3.0669      0.00000
    331       3.0897      0.00000
    332       3.0994      0.00000
    333       3.1779      0.00000
    334       3.2200      0.00000
    335       3.2232      0.00000
    336       3.2731      0.00000
    337       3.3446      0.00000
    338       3.3543      0.00000
    339       3.4016      0.00000
    340       3.4309      0.00000
    341       3.4752      0.00000
    342       3.5007      0.00000
    343       3.5809      0.00000
    344       3.5867      0.00000
    345       3.6389      0.00000
    346       3.6488      0.00000
    347       3.7336      0.00000
    348       3.7606      0.00000
    349       3.7976      0.00000
    350       3.8674      0.00000
    351       3.9165      0.00000
    352       4.0158      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1235      2.00000
      2     -31.9960      2.00000
      3     -31.3602      2.00000
      4     -31.3602      2.00000
      5     -30.2822      2.00000
      6     -30.2134      2.00000
      7     -30.2129      2.00000
      8     -30.1431      2.00000
      9     -28.9673      2.00000
     10     -28.9613      2.00000
     11     -28.7941      2.00000
     12     -28.7882      2.00000
     13     -26.6675      2.00000
     14     -26.6652      2.00000
     15     -26.5799      2.00000
     16     -26.1355      2.00000
     17     -26.1340      2.00000
     18     -26.0461      2.00000
     19     -25.7134      2.00000
     20     -25.7047      2.00000
     21     -25.1936      2.00000
     22     -25.1930      2.00000
     23     -24.9916      2.00000
     24     -24.9190      2.00000
     25     -24.9187      2.00000
     26     -24.8853      2.00000
     27     -24.8830      2.00000
     28     -24.7768      2.00000
     29     -24.7747      2.00000
     30     -24.7532      2.00000
     31     -24.7358      2.00000
     32     -24.7070      2.00000
     33     -24.7045      2.00000
     34     -24.6967      2.00000
     35     -24.6435      2.00000
     36     -24.6173      2.00000
     37     -24.6165      2.00000
     38     -24.5572      2.00000
     39     -24.4600      2.00000
     40     -24.4407      2.00000
     41     -23.9591      2.00000
     42     -23.9554      2.00000
     43     -23.3493      2.00000
     44     -23.3489      2.00000
     45     -23.2492      2.00000
     46     -23.0744      2.00000
     47     -23.0708      2.00000
     48     -22.4281      2.00000
     49     -22.3574      2.00000
     50     -22.3540      2.00000
     51     -20.8513      2.00000
     52     -20.8356      2.00000
     53     -20.8159      2.00000
     54     -20.8151      2.00000
     55     -20.6462      2.00000
     56     -20.6458      2.00000
     57     -20.5838      2.00000
     58     -20.5762      2.00000
     59     -20.4968      2.00000
     60     -20.4961      2.00000
     61     -20.3477      2.00000
     62     -20.3474      2.00000
     63     -17.4625      2.00000
     64     -17.4395      2.00000
     65     -17.3473      2.00000
     66     -17.2981      2.00000
     67     -17.2147      2.00000
     68     -16.1732      2.00000
     69     -16.1190      2.00000
     70     -15.9386      2.00000
     71     -15.6874      2.00000
     72     -15.5473      2.00000
     73     -15.5035      2.00000
     74     -15.4751      2.00000
     75     -15.4653      2.00000
     76     -15.1860      2.00000
     77     -15.0388      2.00000
     78     -14.9874      2.00000
     79     -14.9700      2.00000
     80     -14.9426      2.00000
     81     -14.8880      2.00000
     82     -14.8823      2.00000
     83     -14.8295      2.00000
     84     -14.7395      2.00000
     85     -14.7284      2.00000
     86     -14.6174      2.00000
     87     -14.3994      2.00000
     88     -14.3857      2.00000
     89     -14.3741      2.00000
     90     -14.0336      2.00000
     91     -13.9743      2.00000
     92     -13.9670      2.00000
     93     -13.8255      2.00000
     94     -13.8102      2.00000
     95     -13.7819      2.00000
     96     -13.7651      2.00000
     97     -13.7594      2.00000
     98     -13.7542      2.00000
     99     -13.7485      2.00000
    100     -13.7116      2.00000
    101     -13.7041      2.00000
    102     -13.6916      2.00000
    103     -13.6303      2.00000
    104     -13.6152      2.00000
    105     -13.3949      2.00000
    106     -13.3489      2.00000
    107     -12.9778      2.00000
    108     -12.8346      2.00000
    109     -12.7639      2.00000
    110     -12.6810      2.00000
    111     -12.5967      2.00000
    112     -12.5510      2.00000
    113     -12.4976      2.00000
    114     -12.4507      2.00000
    115     -12.3874      2.00000
    116     -12.3550      2.00000
    117     -12.3245      2.00000
    118     -12.2374      2.00000
    119     -12.1453      2.00000
    120     -11.9075      2.00000
    121     -11.8262      2.00000
    122     -11.6481      2.00000
    123     -11.6122      2.00000
    124     -11.5044      2.00000
    125     -11.4467      2.00000
    126     -11.4383      2.00000
    127     -11.2585      2.00000
    128     -11.2527      2.00000
    129     -11.2442      2.00000
    130     -11.2368      2.00000
    131     -11.1752      2.00000
    132     -11.1513      2.00000
    133     -11.0466      2.00000
    134     -10.9045      2.00000
    135     -10.8876      2.00000
    136     -10.8636      2.00000
    137     -10.7417      2.00000
    138     -10.7310      2.00000
    139     -10.6874      2.00000
    140     -10.6149      2.00000
    141     -10.3764      2.00000
    142     -10.3327      2.00000
    143     -10.3155      2.00000
    144     -10.1919      2.00000
    145     -10.1789      2.00000
    146     -10.0399      2.00000
    147      -9.6814      2.00000
    148      -9.6759      2.00000
    149      -9.5369      2.00000
    150      -9.5049      2.00000
    151      -9.3649      2.00000
    152      -9.3094      2.00000
    153      -9.2557      2.00000
    154      -9.2330      2.00000
    155      -9.1417      2.00000
    156      -9.0955      2.00000
    157      -8.9851      2.00000
    158      -8.9443      2.00000
    159      -8.8962      2.00000
    160      -8.8628      2.00000
    161      -8.8038      2.00000
    162      -8.7448      2.00000
    163      -8.7040      2.00000
    164      -8.6710      2.00000
    165      -8.6037      2.00000
    166      -8.5945      2.00000
    167      -8.5667      2.00000
    168      -8.5273      2.00000
    169      -8.5030      2.00000
    170      -8.4893      2.00000
    171      -8.4706      2.00000
    172      -8.3437      2.00000
    173      -8.3356      2.00000
    174      -8.3354      2.00000
    175      -8.2682      2.00000
    176      -8.2581      2.00000
    177      -8.2224      2.00000
    178      -8.1916      2.00000
    179      -8.1821      2.00000
    180      -8.1350      2.00000
    181      -8.0272      2.00000
    182      -8.0045      2.00000
    183      -7.9812      2.00000
    184      -7.9058      2.00000
    185      -7.9011      2.00000
    186      -7.8037      2.00000
    187      -7.7963      2.00000
    188      -7.7484      2.00000
    189      -7.6122      2.00000
    190      -7.5568      2.00000
    191      -7.5092      2.00000
    192      -7.4490      2.00000
    193      -7.4410      2.00000
    194      -7.4198      2.00000
    195      -7.4103      2.00000
    196      -7.3296      2.00000
    197      -7.3080      2.00000
    198      -7.2664      2.00000
    199      -7.0983      2.00000
    200      -7.0962      2.00000
    201      -7.0183      2.00000
    202      -6.9981      2.00000
    203      -6.8788      2.00000
    204      -6.8693      2.00000
    205      -6.6261      2.00000
    206      -6.5963      2.00000
    207      -6.5917      2.00000
    208      -6.5841      2.00000
    209      -6.5383      2.00000
    210      -6.5186      2.00000
    211      -6.4947      2.00000
    212      -6.4920      2.00000
    213      -6.4144      2.00000
    214      -6.3587      2.00000
    215      -6.2710      2.00000
    216      -6.2562      2.00000
    217      -6.2062      2.00000
    218      -5.9034      2.00000
    219      -5.8781      2.00000
    220      -5.8227      2.00000
    221      -5.7228      2.00000
    222      -5.6865      2.00000
    223      -5.6663      2.00000
    224      -5.6278      2.00000
    225      -5.6100      2.00000
    226      -5.5761      2.00000
    227      -5.5466      2.00000
    228      -5.4956      2.00000
    229      -5.4862      2.00000
    230      -5.4638      2.00000
    231      -5.4233      2.00000
    232      -5.3722      2.00000
    233      -5.3131      2.00000
    234      -5.2765      2.00000
    235      -5.2077      2.00000
    236      -5.1836      2.00000
    237      -5.1803      2.00000
    238      -4.9825      2.00000
    239      -4.8652      2.00000
    240      -4.8122      2.00000
    241      -4.7959      2.00000
    242      -4.6911      2.00000
    243      -4.6522      2.00000
    244      -4.6284      2.00000
    245      -4.6177      2.00000
    246      -4.5634      2.00000
    247      -4.5402      2.00000
    248      -4.5385      2.00000
    249      -4.4408      2.00000
    250      -4.4323      2.00000
    251      -4.3870      2.00000
    252      -4.3236      2.00000
    253      -4.3127      2.00000
    254      -4.2892      2.00000
    255      -4.2631      2.00000
    256      -4.2202      2.00000
    257      -4.1982      2.00000
    258      -4.1467      2.00000
    259      -4.0959      2.00000
    260      -4.0830      2.00000
    261      -4.0392      2.00000
    262      -4.0183      2.00000
    263      -3.9295      2.00000
    264      -3.9216      2.00000
    265      -3.9186      2.00000
    266      -3.7435      2.00000
    267      -3.6762      2.00000
    268      -3.6082      2.00000
    269      -2.7054      2.00000
    270      -2.7037      2.00000
    271      -2.6128      2.00000
    272      -2.5867      2.00000
    273      -2.4960      2.00000
    274      -2.4957      2.00000
    275      -2.3903      1.99995
    276      -2.3878      1.99994
    277      -2.3466      1.99553
    278      -2.3015      1.88286
    279      -2.2872      1.75434
    280      -2.2612      1.33061
    281      -2.2467      1.01177
    282      -2.1973      0.16743
    283      -1.4222      0.00000
    284      -1.0104      0.00000
    285      -0.9691      0.00000
    286      -0.8678      0.00000
    287       0.3509      0.00000
    288       0.3931      0.00000
    289       0.5174      0.00000
    290       0.5233      0.00000
    291       0.6364      0.00000
    292       0.6642      0.00000
    293       0.7674      0.00000
    294       0.8673      0.00000
    295       1.0560      0.00000
    296       1.2748      0.00000
    297       1.2857      0.00000
    298       1.3653      0.00000
    299       1.5389      0.00000
    300       1.6069      0.00000
    301       1.6607      0.00000
    302       1.6995      0.00000
    303       1.8307      0.00000
    304       1.8848      0.00000
    305       1.9297      0.00000
    306       2.0246      0.00000
    307       2.0583      0.00000
    308       2.0926      0.00000
    309       2.1589      0.00000
    310       2.1781      0.00000
    311       2.2492      0.00000
    312       2.3768      0.00000
    313       2.4017      0.00000
    314       2.4548      0.00000
    315       2.4697      0.00000
    316       2.5584      0.00000
    317       2.5847      0.00000
    318       2.5886      0.00000
    319       2.6752      0.00000
    320       2.6928      0.00000
    321       2.6967      0.00000
    322       2.7246      0.00000
    323       2.7680      0.00000
    324       2.8148      0.00000
    325       2.8208      0.00000
    326       2.8992      0.00000
    327       2.9559      0.00000
    328       3.0160      0.00000
    329       3.0708      0.00000
    330       3.0837      0.00000
    331       3.1168      0.00000
    332       3.1400      0.00000
    333       3.1610      0.00000
    334       3.1883      0.00000
    335       3.2969      0.00000
    336       3.3052      0.00000
    337       3.3487      0.00000
    338       3.3826      0.00000
    339       3.4074      0.00000
    340       3.4572      0.00000
    341       3.4913      0.00000
    342       3.5113      0.00000
    343       3.5686      0.00000
    344       3.6120      0.00000
    345       3.6317      0.00000
    346       3.6536      0.00000
    347       3.6626      0.00000
    348       3.7512      0.00000
    349       3.7844      0.00000
    350       3.8410      0.00000
    351       3.8891      0.00000
    352       3.9488      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.666  -0.297  -0.000  -0.007   0.001  -0.000  -0.007   0.001
 -0.297  -1.864  -0.000  -0.009   0.002  -0.000  -0.009   0.002
 -0.000  -0.000 -17.288   0.000  -0.000 -17.022   0.000  -0.000
 -0.007  -0.009   0.000 -17.298  -0.007   0.000 -17.033  -0.007
  0.001   0.002  -0.000  -0.007 -17.297  -0.000  -0.007 -17.032
 -0.000  -0.000 -17.022   0.000  -0.000 -16.754   0.000  -0.000
 -0.007  -0.009   0.000 -17.033  -0.007   0.000 -16.764  -0.006
  0.001   0.002  -0.000  -0.007 -17.032  -0.000  -0.006 -16.763
 -0.000  -0.000   0.001   0.000  -0.000   0.001   0.000  -0.000
  0.000   0.000  -0.008  -0.000   0.000  -0.008  -0.000   0.000
 -0.003  -0.001   0.000  -0.010  -0.001   0.000  -0.010  -0.001
 -0.006  -0.001   0.000   0.002  -0.008   0.000   0.001  -0.008
 -0.004  -0.001   0.000  -0.000   0.002   0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.138   0.027   0.000   0.141  -0.028   0.000   0.000   0.002   0.004   0.003
 -0.003   0.267   0.000   0.260  -0.023   0.000  -0.182   0.010   0.000   0.000  -0.004  -0.024  -0.013
  0.000   0.000   4.164   0.000   0.000  -2.097   0.000   0.000  -0.025   0.072   0.000   0.000   0.000
 -0.138   0.260   0.000   3.301  -0.831   0.000  -1.367   0.739   0.000   0.000   0.081  -0.042  -0.036
  0.027  -0.023   0.000  -0.831   3.195   0.000   0.739  -1.250   0.000   0.000  -0.020   0.001   0.025
  0.000   0.000  -2.097   0.000   0.000   2.045   0.000   0.000   0.019  -0.051   0.000   0.000   0.000
  0.141  -0.182   0.000  -1.367   0.739   0.000   1.442  -0.650   0.000   0.000  -0.055   0.035   0.032
 -0.028   0.010   0.000   0.739  -1.250   0.000  -0.650   1.316   0.000   0.000   0.019   0.011  -0.024
  0.000   0.000  -0.025   0.000   0.000   0.019   0.000   0.000   0.011  -0.004   0.000   0.000   0.000
  0.000   0.000   0.072   0.000   0.000  -0.051   0.000   0.000  -0.004   0.013   0.000   0.000   0.000
  0.002  -0.004   0.000   0.081  -0.020   0.000  -0.055   0.019   0.000   0.000   0.005  -0.002  -0.000
  0.004  -0.024   0.000  -0.042   0.001   0.000   0.035   0.011   0.000   0.000  -0.002   0.005   0.000
  0.003  -0.013   0.000  -0.036   0.025   0.000   0.032  -0.024   0.000   0.000  -0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193847
  Edisp (eV):   -9.12522

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  105178.65200104413.42428************     0.00000     0.00000   195.75307
  Hartree114223.95485113897.60092************     0.00000    -0.00000   212.07787
  E(xc)   -2502.46462 -2504.82689 -2502.10475     0.00000     0.00000     0.99815
  Local  ************************211421.50871     0.00000     0.00000  -396.29739
  n-local  -661.00397  -667.55723  -674.59892     0.00000     0.00000    -7.34940
  augment   147.95422   160.04243   160.31522    -0.00000     0.00000    -1.06533
  Kinetic 10124.06418 10301.42127 10263.66684    -0.00000    -0.00000    -8.95026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.59232    -9.88947    -7.30375    -0.00000     0.00000    -0.00750
  -------------------------------------------------------------------------------------
  Total       8.64468    10.39064     3.33359     0.00000     0.00000    -4.84080
  in kB       3.75908     4.51829     1.44959     0.00000     0.00000    -2.10499
  external pressure =        3.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.126E+03 -.222E-11 0.734E+03   -.126E+03 0.303E-13 -.738E+03   -.594E+00 0.000E+00 0.338E+01   -.323E-01 0.393E-12 0.108E+00
   -.953E+02 0.532E-11 0.356E+02   0.955E+02 -.160E-13 -.384E+02   -.192E+00 0.000E+00 0.278E+01   0.278E-01 0.113E-11 0.201E-01
   0.617E+02 -.701E+02 0.771E+02   -.619E+02 0.696E+02 -.813E+02   0.962E-01 0.403E+00 0.392E+01   0.184E-01 0.754E-01 0.129E+00
   0.617E+02 0.701E+02 0.771E+02   -.619E+02 -.696E+02 -.813E+02   0.962E-01 -.403E+00 0.392E+01   0.184E-01 -.754E-01 0.129E+00
   -.799E+02 -.765E-12 0.637E+02   0.803E+02 0.578E-14 -.663E+02   -.434E+00 0.000E+00 0.257E+01   -.297E-01 -.540E-12 0.141E+00
   0.802E+02 0.181E-11 0.711E+03   -.799E+02 -.178E-13 -.716E+03   -.248E+00 0.000E+00 0.418E+01   -.633E-02 -.283E-12 0.973E-01
   -.579E+02 -.856E+02 0.721E+03   0.582E+02 0.851E+02 -.725E+03   -.252E+00 0.406E+00 0.393E+01   0.168E-01 -.233E-01 0.101E+00
   -.579E+02 0.856E+02 0.721E+03   0.582E+02 -.851E+02 -.725E+03   -.252E+00 -.406E+00 0.393E+01   0.168E-01 0.233E-01 0.101E+00
   0.428E+01 -.312E+01 0.921E+02   -.406E+01 0.247E+01 -.939E+02   -.357E+00 0.875E+00 0.162E+01   -.105E-02 0.129E-01 0.322E-01
   0.428E+01 0.312E+01 0.921E+02   -.406E+01 -.247E+01 -.939E+02   -.357E+00 -.875E+00 0.162E+01   -.105E-02 -.129E-01 0.322E-01
   0.208E+01 0.987E+01 -.246E+03   -.189E+01 -.957E+01 0.245E+03   -.760E-01 -.245E+00 0.114E+01   -.101E-01 0.479E-01 0.241E-02
   0.208E+01 -.987E+01 -.246E+03   -.189E+01 0.957E+01 0.245E+03   -.760E-01 0.245E+00 0.114E+01   -.101E-01 -.479E-01 0.241E-02
   0.112E+02 0.223E-12 -.281E+03   -.124E+02 0.147E-13 0.279E+03   0.149E+01 0.000E+00 0.238E+01   -.382E-01 -.656E-14 0.484E-01
   0.262E+02 -.105E-11 -.292E+03   -.264E+02 -.114E-14 0.290E+03   0.474E-01 0.000E+00 0.142E+01   0.221E-01 0.570E-13 -.175E-01
   0.552E+01 -.141E+02 -.240E+03   -.586E+01 0.130E+02 0.239E+03   0.221E+00 0.766E+00 0.135E+01   0.957E-02 0.573E-01 0.280E-01
   0.552E+01 0.141E+02 -.240E+03   -.586E+01 -.130E+02 0.239E+03   0.221E+00 -.766E+00 0.135E+01   0.957E-02 -.573E-01 0.280E-01
   0.319E+01 0.187E+01 -.414E+03   -.178E+01 -.181E+01 0.407E+03   -.153E+01 -.999E-01 0.729E+01   -.407E-01 0.103E+00 0.101E+00
   0.319E+01 -.187E+01 -.414E+03   -.178E+01 0.181E+01 0.407E+03   -.153E+01 0.999E-01 0.729E+01   -.407E-01 -.103E+00 0.101E+00
   -.236E+01 -.897E+01 -.425E+03   0.388E+01 0.915E+01 0.418E+03   -.150E+01 -.342E+00 0.715E+01   0.293E-01 0.101E+00 -.585E-02
   -.236E+01 0.897E+01 -.425E+03   0.388E+01 -.915E+01 0.418E+03   -.150E+01 0.342E+00 0.715E+01   0.293E-01 -.101E+00 -.585E-02
   0.480E+01 -.143E+01 0.777E+03   -.554E+01 -.304E+00 -.783E+03   0.466E+00 0.159E+01 0.577E+01   0.160E-01 0.864E-02 0.734E-01
   0.480E+01 0.143E+01 0.777E+03   -.554E+01 0.304E+00 -.783E+03   0.466E+00 -.159E+01 0.577E+01   0.160E-01 -.864E-02 0.734E-01
   -.684E+01 0.201E+02 0.764E+03   0.524E+01 -.200E+02 -.767E+03   0.156E+01 -.196E+00 0.306E+01   -.351E-01 -.397E-01 0.463E-01
   -.684E+01 -.201E+02 0.764E+03   0.524E+01 0.200E+02 -.767E+03   0.156E+01 0.196E+00 0.306E+01   -.351E-01 0.397E-01 0.463E-01
   0.800E+02 0.179E-11 0.198E+02   -.802E+02 -.103E-13 -.204E+02   0.249E+00 0.000E+00 0.481E+00   -.668E-02 0.644E-12 -.669E-03
   -.650E+02 0.253E-11 -.519E+03   0.652E+02 0.179E-13 0.519E+03   -.132E+00 0.000E+00 0.702E+00   -.181E-01 0.104E-11 -.695E-02
   -.478E+02 -.976E+02 -.208E+03   0.481E+02 0.979E+02 0.207E+03   -.286E+00 -.272E+00 0.803E+00   0.143E-01 0.549E-01 0.993E-01
   -.478E+02 0.976E+02 -.208E+03   0.481E+02 -.979E+02 0.207E+03   -.286E+00 0.272E+00 0.803E+00   0.143E-01 -.549E-01 0.993E-01
   -.951E+01 0.146E-11 0.364E+03   0.102E+02 0.568E-13 -.366E+03   -.704E+00 0.000E+00 0.233E+01   -.717E-03 0.186E-12 0.137E+00
   0.509E+02 0.863E-12 0.800E+03   -.516E+02 -.102E-13 -.802E+03   0.768E+00 0.000E+00 0.165E+01   -.515E-02 -.422E-12 0.857E-01
   0.110E+02 -.888E+02 0.522E+03   -.114E+02 0.886E+02 -.524E+03   0.386E+00 0.351E+00 0.163E+01   -.752E-02 -.107E-01 0.749E-01
   0.110E+02 0.888E+02 0.522E+03   -.114E+02 -.886E+02 -.524E+03   0.386E+00 -.351E+00 0.163E+01   -.752E-02 0.107E-01 0.749E-01
   -.589E+02 -.217E+03 -.720E+03   0.629E+02 0.248E+03 0.740E+03   -.424E+01 -.313E+02 -.204E+02   0.522E-01 0.138E+00 0.493E-01
   -.589E+02 0.217E+03 -.720E+03   0.629E+02 -.248E+03 0.740E+03   -.424E+01 0.313E+02 -.204E+02   0.522E-01 -.138E+00 0.493E-01
   -.568E+02 0.233E+03 -.675E+03   0.600E+02 -.267E+03 0.691E+03   -.323E+01 0.339E+02 -.167E+02   -.515E-01 0.136E+00 0.463E-01
   -.568E+02 -.233E+03 -.675E+03   0.600E+02 0.267E+03 0.691E+03   -.323E+01 -.339E+02 -.167E+02   -.515E-01 -.136E+00 0.463E-01
   0.256E+03 -.259E+02 -.432E+03   -.296E+03 0.331E+02 0.425E+03   0.397E+02 -.713E+01 0.657E+01   -.431E-02 0.118E+00 0.121E+00
   0.256E+03 0.259E+02 -.432E+03   -.296E+03 -.331E+02 0.425E+03   0.397E+02 0.713E+01 0.657E+01   -.431E-02 -.118E+00 0.121E+00
   -.836E+02 -.175E+03 -.667E+03   0.101E+03 0.202E+03 0.682E+03   -.175E+02 -.274E+02 -.156E+02   -.101E+00 0.867E-01 0.158E+00
   -.836E+02 0.175E+03 -.667E+03   0.101E+03 -.202E+03 0.682E+03   -.175E+02 0.274E+02 -.156E+02   -.101E+00 -.867E-01 0.158E+00
   -.844E+02 0.177E+03 -.629E+03   0.102E+03 -.208E+03 0.641E+03   -.174E+02 0.315E+02 -.121E+02   0.534E-01 0.822E-01 -.465E-01
   -.844E+02 -.177E+03 -.629E+03   0.102E+03 0.208E+03 0.641E+03   -.174E+02 -.315E+02 -.121E+02   0.534E-01 -.822E-01 -.465E-01
   0.239E+03 0.204E+02 -.485E+03   -.277E+03 -.284E+02 0.483E+03   0.385E+02 0.786E+01 0.233E+01   0.435E-02 0.110E+00 -.340E-01
   0.239E+03 -.204E+02 -.485E+03   -.277E+03 0.284E+02 0.483E+03   0.385E+02 -.786E+01 0.233E+01   0.435E-02 -.110E+00 -.340E-01
   -.827E+02 -.367E+02 0.936E+02   0.996E+02 0.391E+02 -.144E+03   -.169E+02 -.245E+01 0.507E+02   -.112E-01 0.583E-01 0.909E-01
   -.827E+02 0.367E+02 0.936E+02   0.996E+02 -.391E+02 -.144E+03   -.169E+02 0.245E+01 0.507E+02   -.112E-01 -.583E-01 0.909E-01
   -.551E+02 -.833E+00 0.116E+03   0.677E+02 0.267E+01 -.168E+03   -.124E+02 -.185E+01 0.521E+02   0.261E-01 0.684E-01 0.276E-01
   -.551E+02 0.833E+00 0.116E+03   0.677E+02 -.267E+01 -.168E+03   -.124E+02 0.185E+01 0.521E+02   0.261E-01 -.684E-01 0.276E-01
   0.773E+02 -.885E-12 -.643E+03   -.509E+02 -.378E-13 0.654E+03   -.265E+02 0.000E+00 -.108E+02   -.673E-01 0.387E-12 -.158E+00
   0.436E+01 0.835E+02 -.184E+02   -.292E+01 -.465E+02 0.197E+02   -.155E+01 -.371E+02 -.149E+01   0.778E-02 0.486E-01 0.545E-01
   0.436E+01 -.835E+02 -.184E+02   -.292E+01 0.465E+02 0.197E+02   -.155E+01 0.371E+02 -.149E+01   0.778E-02 -.486E-01 0.545E-01
   -.102E+03 -.444E+02 -.817E+03   0.123E+03 0.319E+02 0.846E+03   -.210E+02 0.122E+02 -.290E+02   -.895E-02 0.111E+00 0.522E-01
   -.102E+03 0.444E+02 -.817E+03   0.123E+03 -.319E+02 0.846E+03   -.210E+02 -.122E+02 -.290E+02   -.895E-02 -.111E+00 0.522E-01
   -.732E+02 0.210E+02 -.785E+03   0.769E+02 -.144E+00 0.813E+03   -.379E+01 -.208E+02 -.287E+02   -.275E-02 0.138E+00 0.274E-01
   -.732E+02 -.210E+02 -.785E+03   0.769E+02 0.144E+00 0.813E+03   -.379E+01 0.208E+02 -.287E+02   -.275E-02 -.138E+00 0.274E-01
   0.191E+02 0.429E+02 0.305E+02   -.435E+02 -.247E+02 -.505E+02   0.245E+02 -.182E+02 0.199E+02   -.765E-02 0.365E-01 0.273E-01
   0.191E+02 -.429E+02 0.305E+02   -.435E+02 0.247E+02 -.505E+02   0.245E+02 0.182E+02 0.199E+02   -.765E-02 -.365E-01 0.273E-01
   -.937E+01 0.563E-12 0.625E+03   -.215E+02 -.346E-13 -.660E+03   0.310E+02 0.000E+00 0.354E+02   0.265E-01 0.381E-12 0.417E-01
   0.750E+02 -.230E+03 0.983E+03   -.934E+02 0.269E+03 -.101E+04   0.185E+02 -.390E+02 0.240E+02   0.413E-03 -.156E-01 0.182E-01
   0.750E+02 0.230E+03 0.983E+03   -.934E+02 -.269E+03 -.101E+04   0.185E+02 0.390E+02 0.240E+02   0.413E-03 0.156E-01 0.182E-01
   0.952E+02 0.293E+03 0.854E+03   -.117E+03 -.338E+03 -.860E+03   0.220E+02 0.444E+02 0.579E+01   0.436E-02 -.614E-01 0.407E-01
   0.952E+02 -.293E+03 0.854E+03   -.117E+03 0.338E+03 -.860E+03   0.220E+02 -.444E+02 0.579E+01   0.436E-02 0.614E-01 0.407E-01
   -.245E+03 -.288E+01 0.983E+03   0.290E+03 0.119E+01 -.101E+04   -.445E+02 0.175E+01 0.228E+02   0.292E-01 0.319E-02 0.199E-02
   -.245E+03 0.288E+01 0.983E+03   0.290E+03 -.119E+01 -.101E+04   -.445E+02 -.175E+01 0.228E+02   0.292E-01 -.319E-02 0.199E-02
   0.177E+03 -.175E+03 0.987E+03   -.203E+03 0.209E+03 -.101E+04   0.265E+02 -.341E+02 0.251E+02   -.282E-01 0.162E-02 0.219E-02
   0.177E+03 0.175E+03 0.987E+03   -.203E+03 -.209E+03 -.101E+04   0.265E+02 0.341E+02 0.251E+02   -.282E-01 -.162E-02 0.219E-02
   0.700E+02 0.226E+03 0.101E+04   -.813E+02 -.264E+03 -.103E+04   0.115E+02 0.386E+02 0.281E+02   -.120E-01 -.187E-01 0.236E-01
   0.700E+02 -.226E+03 0.101E+04   -.813E+02 0.264E+03 -.103E+04   0.115E+02 -.386E+02 0.281E+02   -.120E-01 0.187E-01 0.236E-01
   -.240E+03 0.268E+02 0.822E+03   0.282E+03 -.234E+02 -.832E+03   -.418E+02 -.351E+01 0.101E+02   -.206E-01 -.404E-01 0.587E-01
   -.240E+03 -.268E+02 0.822E+03   0.282E+03 0.234E+02 -.832E+03   -.418E+02 0.351E+01 0.101E+02   -.206E-01 0.404E-01 0.587E-01
   -.279E+01 -.105E+03 0.298E+03   0.691E+01 0.119E+03 -.269E+03   -.396E+01 -.145E+02 -.292E+02   0.357E-02 0.384E-02 0.101E+00
   -.279E+01 0.105E+03 0.298E+03   0.691E+01 -.119E+03 -.269E+03   -.396E+01 0.145E+02 -.292E+02   0.357E-02 -.384E-02 0.101E+00
   0.109E+03 0.609E+02 0.295E+03   -.123E+03 -.639E+02 -.260E+03   0.139E+02 0.308E+01 -.357E+02   -.114E-01 -.318E-01 0.777E-01
   0.109E+03 -.609E+02 0.295E+03   -.123E+03 0.639E+02 -.260E+03   0.139E+02 -.308E+01 -.357E+02   -.114E-01 0.318E-01 0.777E-01
   0.462E+01 0.327E-11 -.900E+03   -.351E+02 -.353E-14 0.881E+03   0.305E+02 0.000E+00 0.191E+02   0.128E+00 0.106E-12 0.321E-02
   0.653E+02 -.495E-12 -.722E+03   -.465E+02 -.199E-13 0.702E+03   -.190E+02 0.000E+00 0.195E+02   0.601E-01 0.121E-12 0.374E+00
   -.128E+02 0.750E-12 -.889E+03   -.178E+02 -.188E-13 0.869E+03   0.309E+02 0.000E+00 0.198E+02   -.222E+00 0.299E-12 0.694E-01
   -.201E+02 0.436E+02 0.391E+03   0.227E+01 -.171E+02 -.402E+03   0.177E+02 -.263E+02 0.104E+02   0.389E-02 -.409E-01 0.725E-01
   -.201E+02 -.436E+02 0.391E+03   0.227E+01 0.171E+02 -.402E+03   0.177E+02 0.263E+02 0.104E+02   0.389E-02 0.409E-01 0.725E-01
   0.505E+01 0.214E+02 -.891E+03   0.154E+02 -.524E+02 0.887E+03   -.206E+02 0.308E+02 0.356E+01   0.874E-01 0.322E+00 0.419E-01
   0.505E+01 -.214E+02 -.891E+03   0.154E+02 0.524E+02 0.887E+03   -.206E+02 -.308E+02 0.356E+01   0.874E-01 -.322E+00 0.419E-01
   0.199E+01 -.731E+01 -.889E+03   0.148E+02 0.360E+02 0.887E+03   -.168E+02 -.291E+02 0.174E+01   -.802E-01 0.223E+00 0.134E-01
   0.199E+01 0.731E+01 -.889E+03   0.148E+02 -.360E+02 0.887E+03   -.168E+02 0.291E+02 0.174E+01   -.802E-01 -.223E+00 0.134E-01
   -.432E+02 0.446E+02 0.389E+03   0.431E+02 -.190E+02 -.373E+03   0.236E+00 -.254E+02 -.162E+02   0.102E-01 -.476E-01 0.113E+00
   -.432E+02 -.446E+02 0.389E+03   0.431E+02 0.190E+02 -.373E+03   0.236E+00 0.254E+02 -.162E+02   0.102E-01 0.476E-01 0.113E+00
   0.839E+02 0.878E-12 -.223E+03   -.710E+02 -.442E-15 0.213E+03   -.132E+02 0.000E+00 0.984E+01   0.315E-01 0.357E-12 0.163E+00
   0.239E+02 0.179E-12 -.864E+01   -.243E+02 0.315E-14 0.267E+01   0.373E+00 0.000E+00 0.611E+01   -.506E-02 0.809E-13 -.162E-01
   0.830E+02 0.301E-13 -.141E+03   -.905E+02 0.134E-14 0.143E+03   0.755E+01 0.000E+00 -.299E+01   -.194E-01 0.695E-13 -.156E-01
   0.355E+02 0.404E+02 0.515E+02   -.395E+02 -.427E+02 -.551E+02   0.418E+01 0.228E+01 0.367E+01   0.961E-03 0.553E-02 0.103E-01
   0.355E+02 -.404E+02 0.515E+02   -.395E+02 0.427E+02 -.551E+02   0.418E+01 -.228E+01 0.367E+01   0.961E-03 -.553E-02 0.103E-01
   -.304E+02 0.794E+02 -.576E+02   0.340E+02 -.855E+02 0.618E+02   -.361E+01 0.606E+01 -.427E+01   -.112E-02 0.815E-02 0.457E-02
   -.304E+02 -.794E+02 -.576E+02   0.340E+02 0.855E+02 0.618E+02   -.361E+01 -.606E+01 -.427E+01   -.112E-02 -.815E-02 0.457E-02
   -.393E+02 -.248E+02 -.494E+02   0.423E+02 0.258E+02 0.442E+02   -.280E+01 -.835E+00 0.512E+01   0.262E-02 0.150E-01 0.925E-02
   -.393E+02 0.248E+02 -.494E+02   0.423E+02 -.258E+02 0.442E+02   -.280E+01 0.835E+00 0.512E+01   0.262E-02 -.150E-01 0.925E-02
   0.330E+02 -.443E+02 -.121E+03   -.395E+02 0.487E+02 0.120E+03   0.652E+01 -.426E+01 0.897E+00   -.105E-01 0.166E-01 0.115E-01
   0.330E+02 0.443E+02 -.121E+03   -.395E+02 -.487E+02 0.120E+03   0.652E+01 0.426E+01 0.897E+00   -.105E-01 -.166E-01 0.115E-01
   -.643E+02 0.364E+02 -.616E+02   0.705E+02 -.395E+02 0.570E+02   -.610E+01 0.274E+01 0.456E+01   -.193E-02 0.167E-01 0.574E-03
   -.643E+02 -.364E+02 -.616E+02   0.705E+02 0.395E+02 0.570E+02   -.610E+01 -.274E+01 0.456E+01   -.193E-02 -.167E-01 0.574E-03
   0.300E+02 0.463E+02 -.105E+03   -.361E+02 -.511E+02 0.103E+03   0.606E+01 0.465E+01 0.173E+01   0.595E-02 0.174E-01 0.671E-03
   0.300E+02 -.463E+02 -.105E+03   -.361E+02 0.511E+02 0.103E+03   0.606E+01 -.465E+01 0.173E+01   0.595E-02 -.174E-01 0.671E-03
   -.418E+01 0.798E+02 0.131E+02   0.551E+01 -.875E+02 -.139E+02   -.128E+01 0.763E+01 0.799E+00   -.208E-02 0.684E-02 0.450E-02
   -.418E+01 -.798E+02 0.131E+02   0.551E+01 0.875E+02 -.139E+02   -.128E+01 -.763E+01 0.799E+00   -.208E-02 -.684E-02 0.450E-02
   -.385E+02 -.234E+02 -.625E+02   0.437E+02 0.261E+02 0.686E+02   -.511E+01 -.273E+01 -.611E+01   -.209E-02 0.983E-02 0.374E-02
   -.385E+02 0.234E+02 -.625E+02   0.437E+02 -.261E+02 0.686E+02   -.511E+01 0.273E+01 -.611E+01   -.209E-02 -.983E-02 0.374E-02
   0.142E+02 -.201E-12 -.508E+01   -.163E+02 0.461E-14 0.130E+02   0.203E+01 0.000E+00 -.785E+01   0.156E-02 0.670E-13 0.708E-02
   -.822E+02 0.255E-12 0.115E+03   0.904E+02 0.441E-14 -.116E+03   -.813E+01 0.000E+00 0.101E+01   0.124E-02 0.619E-13 0.736E-02
   -.805E+01 -.312E-12 -.230E+03   0.858E+01 -.299E-15 0.239E+03   -.505E+00 0.000E+00 -.848E+01   0.167E-01 -.971E-14 0.115E-01
   -.815E+02 0.921E-13 -.114E+03   0.888E+02 -.401E-15 0.111E+03   -.722E+01 0.000E+00 0.345E+01   0.114E-01 0.394E-13 -.912E-03
   0.889E+00 -.111E-12 -.112E+03   0.144E+01 -.138E-15 0.118E+03   -.235E+01 0.000E+00 -.557E+01   0.847E-02 0.219E-13 0.352E-01
   -.107E+02 -.120E-11 -.228E+03   0.113E+02 0.280E-14 0.237E+03   -.614E+00 0.000E+00 -.847E+01   -.279E-01 0.666E-13 -.104E-01
   0.792E+02 -.335E-12 -.178E+03   -.858E+02 -.308E-14 0.182E+03   0.650E+01 0.000E+00 -.487E+01   0.428E-01 0.331E-13 0.250E-01
   -.885E+02 0.205E-12 -.114E+03   0.957E+02 0.114E-14 0.111E+03   -.740E+01 0.000E+00 0.301E+01   -.159E-01 0.145E-13 0.101E-01
   -.602E+02 0.183E+02 -.134E+02   0.660E+02 -.194E+02 0.191E+02   -.576E+01 0.978E+00 -.577E+01   -.143E-02 -.622E-02 0.121E-01
   -.602E+02 -.183E+02 -.134E+02   0.660E+02 0.194E+02 0.191E+02   -.576E+01 -.978E+00 -.577E+01   -.143E-02 0.622E-02 0.121E-01
   0.144E+01 0.604E+02 0.124E+03   -.192E+01 -.661E+02 -.128E+03   0.478E+00 0.577E+01 0.402E+01   -.112E-03 -.572E-02 0.139E-01
   0.144E+01 -.604E+02 0.124E+03   -.192E+01 0.661E+02 -.128E+03   0.478E+00 -.577E+01 0.402E+01   -.112E-03 0.572E-02 0.139E-01
   0.825E+02 -.993E+01 -.172E+03   -.903E+02 0.104E+02 0.174E+03   0.773E+01 -.522E+00 -.249E+01   0.303E-01 0.356E-01 -.178E-02
   0.825E+02 0.993E+01 -.172E+03   -.903E+02 -.104E+02 0.174E+03   0.773E+01 0.522E+00 -.249E+01   0.303E-01 -.356E-01 -.178E-02
   -.265E+02 -.697E+02 -.159E+03   0.297E+02 0.767E+02 0.159E+03   -.317E+01 -.700E+01 -.672E+00   0.772E-02 0.308E-01 0.158E-02
   -.265E+02 0.697E+02 -.159E+03   0.297E+02 -.767E+02 0.159E+03   -.317E+01 0.700E+01 -.672E+00   0.772E-02 -.308E-01 0.158E-02
   0.795E+02 0.216E+02 -.163E+03   -.871E+02 -.233E+02 0.165E+03   0.776E+01 0.152E+01 -.161E+01   -.198E-01 0.255E-01 0.512E-02
   0.795E+02 -.216E+02 -.163E+03   -.871E+02 0.233E+02 0.165E+03   0.776E+01 -.152E+01 -.161E+01   -.198E-01 -.255E-01 0.512E-02
   -.360E+02 0.661E+02 -.160E+03   0.396E+02 -.719E+02 0.162E+03   -.377E+01 0.590E+01 -.103E+01   -.936E-02 0.248E-01 0.625E-02
   -.360E+02 -.661E+02 -.160E+03   0.396E+02 0.719E+02 0.162E+03   -.377E+01 -.590E+01 -.103E+01   -.936E-02 -.248E-01 0.625E-02
   -.243E+02 0.885E+02 0.737E+02   0.261E+02 -.965E+02 -.736E+02   -.192E+01 0.801E+01 -.246E+00   0.573E-03 -.635E-02 0.178E-01
   -.243E+02 -.885E+02 0.737E+02   0.261E+02 0.965E+02 -.736E+02   -.192E+01 -.801E+01 -.246E+00   0.573E-03 0.635E-02 0.178E-01
   0.893E+01 0.389E+01 0.126E+03   -.116E+02 -.324E+01 -.131E+03   0.276E+01 -.659E+00 0.445E+01   0.239E-02 -.735E-02 0.226E-01
   0.893E+01 -.389E+01 0.126E+03   -.116E+02 0.324E+01 -.131E+03   0.276E+01 0.659E+00 0.445E+01   0.239E-02 0.735E-02 0.226E-01
   -.879E+01 0.179E-12 0.211E+02   0.986E+01 -.466E-14 -.228E+02   -.109E+01 0.000E+00 0.153E+01   0.262E-02 0.470E-13 0.207E-01
   0.826E+02 -.120E-12 -.374E+02   -.906E+02 0.180E-14 0.369E+02   0.802E+01 0.000E+00 0.403E+00   0.985E-02 0.393E-13 0.212E-01
 -----------------------------------------------------------------------------------------------
   -.728E+01 0.527E-10 -.295E+03   0.952E-12 -.149E-12 0.138E-11   0.749E+01 0.000E+00 0.290E+03   -.195E+00 -.140E-11 0.509E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.85482      8.02780      2.15294         0.148937      0.000000     -0.268060
      4.96883      8.02780      5.21490        -0.098078      0.000000      0.135596
      5.45163     12.92707      4.67039        -0.063222      0.058313     -0.113845
      5.45163      3.12853      4.67039        -0.063222     -0.058313     -0.113845
      0.34758      0.00000      5.08321        -0.048434      0.000000      0.125993
      3.67255      0.00000      2.29537         0.002590      0.000000     -0.246806
      2.74348      5.18108      2.42674        -0.019375     -0.060780     -0.206153
      2.74348     10.87452      2.42674        -0.019375      0.060780     -0.206153
      9.06910     11.87315      3.62319        -0.143973      0.251053     -0.151748
      9.06910      4.18245      3.62319        -0.143973     -0.251053     -0.151748
      1.12658     11.74608      8.54688         0.096866      0.031634      0.185021
      1.12658      4.30952      8.54688         0.096866     -0.031634      0.185021
      8.22983      0.00000      8.90679         0.272476      0.000000     -0.018167
      3.38260      8.02780      8.95257        -0.142599      0.000000     -0.133332
      6.03902     12.45139      8.52475        -0.114246     -0.260522      0.045074
      6.03902      3.60421      8.52475        -0.114246      0.260522      0.045074
      8.51404     13.39630      7.11226        -0.140069      0.087543      0.145995
      8.51404      2.65930      7.11226        -0.140069     -0.087543      0.145995
      3.73175     10.74876      7.21218         0.050053     -0.083686      0.302085
      3.73175      5.30684      7.21218         0.050053      0.083686      0.302085
      9.41805      5.35742      0.87911        -0.271437     -0.131265      0.046689
      9.41805     10.69818      0.87911        -0.271437      0.131265      0.046689
      4.67811      2.85023      1.05285        -0.071886     -0.102192      0.278998
      4.67811     13.20537      1.05285        -0.071886      0.102192      0.278998
      1.58629      8.02780      5.20651         0.106510      0.000000     -0.093223
      7.82981      8.02780      7.52854         0.030840      0.000000      0.090003
      2.77004     14.17287      6.09159         0.036168     -0.039342     -0.062683
      2.77004      1.88273      6.09159         0.036168      0.039342     -0.062683
      6.84562      0.00000      3.95081        -0.090298      0.000000      0.223060
      0.56832      0.00000      2.21228         0.024944      0.000000     -0.043906
      5.68550      6.04144      3.11587        -0.014448      0.044336      0.092161
      5.68550     10.01416      3.11587        -0.014448     -0.044336      0.092161
      4.26588     11.90082      8.03281        -0.187370     -0.165826     -0.098066
      4.26588      4.15478      8.03281        -0.187370      0.165826     -0.098066
      8.97177     12.16384      7.86265        -0.106809      0.077545     -0.082412
      8.97177      3.89176      7.86265        -0.106809     -0.077545     -0.082412
      7.02024     13.40883      7.21345         0.093934      0.158590     -0.160864
      7.02024      2.64677      7.21345         0.093934     -0.158590     -0.160864
      9.03035     14.58511      7.90709         0.035617     -0.242658     -0.031588
      9.03035      1.47049      7.90709         0.035617      0.242658     -0.031588
      4.26240      9.47741      7.84770        -0.041456      0.258938      0.028093
      4.26240      6.57819      7.84770        -0.041456     -0.258938      0.028093
      2.24511     10.75686      7.38622         0.147840     -0.020756     -0.031588
      2.24511      5.29874      7.38622         0.147840      0.020756     -0.031588
      8.97143     13.46541      5.75692         0.104791     -0.008014     -0.048314
      8.97143      2.59019      5.75692         0.104791      0.008014     -0.048314
      4.09151     10.81098      5.82212         0.146652      0.024413     -0.098249
      4.09151      5.24462      5.82212         0.146652     -0.024413     -0.098249
      1.57075      8.02780      8.09534        -0.126479      0.000000      0.184463
      7.64957     10.92954      5.02450        -0.101189     -0.052910     -0.089843
      7.64957      5.12606      5.02450        -0.101189      0.052910     -0.089843
      1.90586     13.57433      8.77744        -0.212662     -0.126896      0.082579
      1.90586      2.48127      8.77744        -0.212662      0.126896      0.082579
      6.70991     10.58990      8.75021        -0.095680      0.191771      0.066435
      6.70991      5.46570      8.75021        -0.095680     -0.191771      0.066435
      0.77810     10.97357      4.98528         0.130925      0.039414     -0.070213
      0.77810      5.08203      4.98528         0.130925     -0.039414     -0.070213
      2.87652      8.02780      2.33485         0.196016      0.000000     -0.165146
      4.08794      4.04971      0.43378         0.127626     -0.016088      0.003857
      4.08794     12.00589      0.43378         0.127626      0.016088      0.003857
      8.77394      4.03672      0.80512        -0.007937     -0.269956     -0.111187
      8.77394     12.01888      0.80512        -0.007937      0.269956     -0.111187
      1.17268      5.31158      0.32225         0.159130      0.067723      0.112907
      1.17268     10.74402      0.32225         0.159130     -0.067723      0.112907
      8.61823      6.40877      0.24723        -0.098895      0.070318      0.031842
      8.61823      9.64683      0.24723        -0.098895     -0.070318      0.031842
      4.30507      1.62874      0.30509         0.143289      0.238731      0.126181
      4.30507     14.42686      0.30509         0.143289     -0.238731      0.126181
      6.17898      2.97650      1.06812        -0.241591     -0.078391     -0.005639
      6.17898     13.07910      1.06812        -0.241591      0.078391     -0.005639
      9.50567      5.66606      2.41977         0.143017      0.261761     -0.076606
      9.50567     10.38954      2.41977         0.143017     -0.261761     -0.076606
      4.18454      2.72572      2.49821         0.110335     -0.013340     -0.252489
      4.18454     13.32988      2.49821         0.110335      0.013340     -0.252489
      5.13781      8.02780     10.08190         0.130748      0.000000     -0.077008
      6.35098      0.00000      8.67306        -0.208329      0.000000      0.318955
      0.36730      0.00000     10.14764         0.075022      0.000000     -0.184892
      0.94406      2.73451      3.39903        -0.069803      0.154682     -0.036894
      0.94406     13.32109      3.39903        -0.069803     -0.154682     -0.036894
      5.82983     13.33762     10.31617        -0.097938      0.122430     -0.058079
      5.82983      2.71798     10.31617        -0.097938     -0.122430     -0.058079
      0.76383     10.66684     10.17446        -0.085339     -0.185632      0.044013
      0.76383      5.38876     10.17446        -0.085339      0.185632      0.044013
      7.57783      2.90913      3.14801         0.155294      0.150529      0.063263
      7.57783     13.14647      3.14801         0.155294     -0.150529      0.063263
      5.41612      0.00000      6.29120        -0.195996      0.000000      0.183956
      1.49826      8.02780      7.06656        -0.000089      0.000000      0.142663
      0.65862      8.02780      8.45436         0.072057      0.000000     -0.194404
      6.93473     10.51328      4.40197         0.133184      0.027401      0.084235
      6.93473      5.54232      4.40197         0.133184     -0.027401      0.084235
      8.06357     10.19792      5.51970        -0.011780      0.021164     -0.109301
      8.06357      5.85768      5.51970        -0.011780     -0.021164     -0.109301
      2.36389     13.72486      7.85536         0.135689      0.247929     -0.041611
      2.36389      2.33074      7.85536         0.135689     -0.247929     -0.041611
      1.08133     14.10623      8.65419        -0.005303      0.202890      0.000623
      1.08133      1.94937      8.65419        -0.005303     -0.202890      0.000623
      7.44333     10.25470      8.18571         0.025635     -0.249096      0.018804
      7.44333      5.80090      8.18571         0.025635      0.249096      0.018804
      5.94647     10.00125      8.51916        -0.012832     -0.168058     -0.008198
      5.94647      6.05435      8.51916        -0.012832      0.168058     -0.008198
      0.95642     10.00440      4.90253         0.032712     -0.092273     -0.024480
      0.95642      6.05120      4.90253         0.032712      0.092273     -0.024480
      1.36914     11.27791      5.69301         0.078900      0.039553      0.000467
      1.36914      4.77769      5.69301         0.078900     -0.039553      0.000467
      2.67362      8.02780      3.28912        -0.046457      0.000000      0.111631
      3.85192      8.02780      2.25400        -0.027078      0.000000      0.035711
      5.22049      8.02780     11.04863         0.017044      0.000000      0.133738
      6.03819      8.02780      9.67929        -0.016883      0.000000     -0.006922
      5.80123      0.00000      7.24612         0.028387      0.000000      0.127894
      0.45623      0.00000     11.11401        -0.095782      0.000000      0.277748
      5.57948      0.00000      9.26266         0.039013      0.000000      0.025877
      1.28703      0.00000      9.79141        -0.204338      0.000000      0.016465
      1.62720      2.59916      4.08439         0.055201     -0.054839     -0.075193
      1.62720     13.45644      4.08439         0.055201      0.054839     -0.075193
      0.88876      1.88883      2.84957        -0.023588      0.146393      0.025730
      0.88876     14.16677      2.84957        -0.023588     -0.146393      0.025730
      4.89744     13.42045     10.61082         0.023236     -0.022557      0.101449
      4.89744      2.63515     10.61082         0.023236      0.022557      0.101449
      6.21898     14.24637     10.40189        -0.000937     -0.011032     -0.018384
      6.21898      1.80923     10.40189        -0.000937      0.011032     -0.018384
      9.42310     10.46605     10.36510         0.135648     -0.095036      0.096916
      9.42310      5.58955     10.36510         0.135648      0.095036      0.096916
      1.28595      9.81335     10.31485        -0.089882      0.063847      0.042991
      1.28595      6.24225     10.31485        -0.089882     -0.063847      0.042991
      7.80589      1.96045      3.17479        -0.017935     -0.000023     -0.061151
      7.80589     14.09515      3.17479        -0.017935      0.000023     -0.061151
      7.00878      3.00853      2.26595         0.097008      0.007787     -0.140684
      7.00878     13.04707      2.26595         0.097008     -0.007787     -0.140684
      6.04500      0.00000      5.32223         0.006454      0.000000     -0.151329
      4.43053      0.00000      6.24898         0.047467      0.000000     -0.072450
 -----------------------------------------------------------------------------------
    total drift:                                0.008634      0.000000     -0.037727


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -662.4830984812 eV

  energy  without entropy=     -662.4048488198  energy(sigma->0) =     -662.44397365
 
 d Force = 0.1437682E+00[ 0.990E-01, 0.188E+00]  d Energy = 0.1443443E+00-0.576E-03
 d Force = 0.3496031E+03[ 0.351E+03, 0.348E+03]  d Ewald  = 0.3496029E+03 0.134E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.144344  1 .order   -0.143768   -0.188492   -0.099045
  (g-gl).g = 0.455E+00      g.g   = 0.471E+00  gl.gl    = 0.549E+00
 g(Force)  = 0.471E+00   g(Stress)= 0.000E+00 ortho     = 0.393E-02
 gamma     =   0.82938
 trial     =   0.39758
 opt step  =   0.83782  (harmonic =   0.83782) maximal distance =0.09529200
 next E    =  -662.537358   (d E  =  -0.19860)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2047930E+00  (-0.1373853E+02)
 number of electron     559.9999943 magnetization 
 augmentation part       34.5741049 magnetization 

  free energy =  -0.653153354407E+03  energy without entropy=  -0.653076233917E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5132353E+00  (-0.5453210E+00)
 number of electron     559.9999942 magnetization 
 augmentation part       34.2929558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1813
  0.1813

  free energy =  -0.653666589699E+03  energy without entropy=  -0.653622090755E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.5215684E-01  (-0.8239024E+00)
 number of electron     559.9999942 magnetization 
 augmentation part       34.7764766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4342
  0.7654  0.1030

  free energy =  -0.653614432859E+03  energy without entropy=  -0.653566363289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1209522E+00  (-0.3647322E+00)
 number of electron     559.9999945 magnetization 
 augmentation part       34.2401956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3379
  0.8259  0.0939  0.0939

  free energy =  -0.653735385027E+03  energy without entropy=  -0.653702021805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2657771E+00  (-0.2315194E+00)
 number of electron     559.9999943 magnetization 
 augmentation part       34.6454832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4793
  0.8659  0.8659  0.0926  0.0926

  free energy =  -0.653469607966E+03  energy without entropy=  -0.653412402799E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1722329E-01  (-0.2219433E-01)
 number of electron     559.9999942 magnetization 
 augmentation part       34.6776531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6065
  1.2415  1.2415  0.3622  0.0937  0.0937

  free energy =  -0.653452384675E+03  energy without entropy=  -0.653388961868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3095152E-01  (-0.9589934E-01)
 number of electron     559.9999942 magnetization 
 augmentation part       34.4015037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6323
  1.6695  1.1249  0.4898  0.3225  0.0934  0.0934

  free energy =  -0.653483336194E+03  energy without entropy=  -0.653417347058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4587754E-01  (-0.3047312E-01)
 number of electron     559.9999943 magnetization 
 augmentation part       34.4813065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6639
  1.9408  1.0987  0.7265  0.3474  0.3474  0.0934  0.0934

  free energy =  -0.653437458652E+03  energy without entropy=  -0.653358865142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4935768E-03  (-0.2360290E-02)
 number of electron     559.9999943 magnetization 
 augmentation part       34.5290907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7468
  2.3163  1.0421  1.0421  0.6482  0.0934  0.0934  0.3694  0.3694

  free energy =  -0.653436965076E+03  energy without entropy=  -0.653356665141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.7330684E-03  (-0.9205752E-03)
 number of electron     559.9999943 magnetization 
 augmentation part       34.5290907 magnetization 

  free energy =  -0.653436232007E+03  energy without entropy=  -0.653358071537E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4123       2 -39.4169       3 -38.6350       4 -38.6350       5 -39.3210
       6 -37.5475       7 -37.4687       8 -37.4687       9 -42.4763      10 -42.4763
      11 -45.0752      12 -45.0752      13 -45.0802      14 -44.8455      15 -45.2306
      16 -45.2306      17-100.5685      18-100.5685      19-100.3656      20-100.3656
      21 -96.3623      22 -96.3623      23 -96.2780      24 -96.2780      25 -97.7866
      26 -97.9444      27 -97.6475      28 -97.6475      29 -97.6770      30 -96.0018
      31 -96.2851      32 -96.2851      33 -80.1382      34 -80.1382      35 -80.3582
      36 -80.3582      37 -80.2902      38 -80.2902      39 -80.3127      40 -80.3127
      41 -80.0288      42 -80.0288      43 -80.1936      44 -80.1936      45 -79.8107
      46 -79.8107      47 -79.5752      48 -79.5752      49 -79.9930      50 -78.8930
      51 -78.8930      52 -80.5311      53 -80.5311      54 -81.0542      55 -81.0542
      56 -79.2666      57 -79.2666      58 -77.6642      59 -76.0839      60 -76.0839
      61 -76.1502      62 -76.1502      63 -76.2188      64 -76.2188      65 -76.1970
      66 -76.1970      67 -76.0399      68 -76.0399      69 -76.3830      70 -76.3830
      71 -76.5327      72 -76.5327      73 -76.0432      74 -76.0432      75 -81.4117
      76 -79.2797      77 -82.0280      78 -78.5626      79 -78.5626      80 -82.1151
      81 -82.1151      82 -81.7156      83 -81.7156      84 -77.8254      85 -77.8254
      86 -80.3903      87 -42.4633      88 -43.7725      89 -41.5191      90 -41.5191
      91 -43.0029      92 -43.0029      93 -42.9501      94 -42.9501      95 -44.2194
      96 -44.2194      97 -44.4177      98 -44.4177      99 -44.3240     100 -44.3240
     101 -42.6534     102 -42.6534     103 -43.2641     104 -43.2641     105 -41.7979
     106 -41.5822     107 -45.1705     108 -44.8326     109 -42.8571     110 -45.7509
     111 -44.0107     112 -45.5619     113 -42.5112     114 -42.5112     115 -41.4614
     116 -41.4614     117 -45.6678     118 -45.6678     119 -45.3442     120 -45.3442
     121 -45.3537     122 -45.3537     123 -44.6284     124 -44.6284     125 -41.8685
     126 -41.8685     127 -39.9090     128 -39.9090     129 -41.4903     130 -43.5815
 
 
 
 E-fermi :  -2.2075     XC(G=0):  -4.2029     alpha+bet : -3.1975

 Fermi energy:        -2.2074654946

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1442      2.00000
      2     -32.0559      2.00000
      3     -31.3836      2.00000
      4     -31.3836      2.00000
      5     -30.2883      2.00000
      6     -30.2135      2.00000
      7     -30.2129      2.00000
      8     -30.1542      2.00000
      9     -29.0099      2.00000
     10     -29.0045      2.00000
     11     -28.7934      2.00000
     12     -28.7880      2.00000
     13     -26.6810      2.00000
     14     -26.6787      2.00000
     15     -26.6440      2.00000
     16     -26.2289      2.00000
     17     -26.2275      2.00000
     18     -25.9997      2.00000
     19     -25.7276      2.00000
     20     -25.7164      2.00000
     21     -25.1988      2.00000
     22     -25.1985      2.00000
     23     -25.0174      2.00000
     24     -25.0116      2.00000
     25     -24.9804      2.00000
     26     -24.9195      2.00000
     27     -24.9188      2.00000
     28     -24.7781      2.00000
     29     -24.7768      2.00000
     30     -24.7563      2.00000
     31     -24.7475      2.00000
     32     -24.6801      2.00000
     33     -24.6774      2.00000
     34     -24.6719      2.00000
     35     -24.6512      2.00000
     36     -24.6466      2.00000
     37     -24.6151      2.00000
     38     -24.4959      2.00000
     39     -24.3999      2.00000
     40     -24.3943      2.00000
     41     -24.0081      2.00000
     42     -24.0043      2.00000
     43     -23.4532      2.00000
     44     -23.4527      2.00000
     45     -23.2510      2.00000
     46     -23.1602      2.00000
     47     -23.1566      2.00000
     48     -22.4408      2.00000
     49     -22.4375      2.00000
     50     -22.4366      2.00000
     51     -20.8469      2.00000
     52     -20.8331      2.00000
     53     -20.7890      2.00000
     54     -20.7887      2.00000
     55     -20.6224      2.00000
     56     -20.6222      2.00000
     57     -20.5480      2.00000
     58     -20.5461      2.00000
     59     -20.5219      2.00000
     60     -20.5198      2.00000
     61     -20.3551      2.00000
     62     -20.3539      2.00000
     63     -17.5840      2.00000
     64     -17.4688      2.00000
     65     -17.3740      2.00000
     66     -17.3130      2.00000
     67     -17.2358      2.00000
     68     -16.1680      2.00000
     69     -16.1156      2.00000
     70     -15.9700      2.00000
     71     -15.7082      2.00000
     72     -15.6068      2.00000
     73     -15.5649      2.00000
     74     -15.4879      2.00000
     75     -15.4820      2.00000
     76     -15.2241      2.00000
     77     -15.0643      2.00000
     78     -14.9968      2.00000
     79     -14.9911      2.00000
     80     -14.9609      2.00000
     81     -14.9101      2.00000
     82     -14.9062      2.00000
     83     -14.8458      2.00000
     84     -14.7474      2.00000
     85     -14.7260      2.00000
     86     -14.5925      2.00000
     87     -14.4061      2.00000
     88     -14.3496      2.00000
     89     -14.3418      2.00000
     90     -14.0515      2.00000
     91     -14.0364      2.00000
     92     -13.9623      2.00000
     93     -13.8305      2.00000
     94     -13.8173      2.00000
     95     -13.7805      2.00000
     96     -13.7685      2.00000
     97     -13.7632      2.00000
     98     -13.7515      2.00000
     99     -13.7496      2.00000
    100     -13.7192      2.00000
    101     -13.7033      2.00000
    102     -13.6901      2.00000
    103     -13.6458      2.00000
    104     -13.6285      2.00000
    105     -13.3615      2.00000
    106     -13.3107      2.00000
    107     -12.9594      2.00000
    108     -12.8119      2.00000
    109     -12.7718      2.00000
    110     -12.6992      2.00000
    111     -12.5841      2.00000
    112     -12.5648      2.00000
    113     -12.4981      2.00000
    114     -12.4347      2.00000
    115     -12.4126      2.00000
    116     -12.3032      2.00000
    117     -12.2899      2.00000
    118     -12.2278      2.00000
    119     -12.1529      2.00000
    120     -11.9497      2.00000
    121     -11.8653      2.00000
    122     -11.6821      2.00000
    123     -11.6510      2.00000
    124     -11.5659      2.00000
    125     -11.4916      2.00000
    126     -11.4870      2.00000
    127     -11.3712      2.00000
    128     -11.3681      2.00000
    129     -11.2833      2.00000
    130     -11.2805      2.00000
    131     -11.1994      2.00000
    132     -11.1893      2.00000
    133     -11.1262      2.00000
    134     -10.9935      2.00000
    135     -10.8995      2.00000
    136     -10.8493      2.00000
    137     -10.7637      2.00000
    138     -10.7485      2.00000
    139     -10.7051      2.00000
    140     -10.6278      2.00000
    141     -10.4099      2.00000
    142     -10.3423      2.00000
    143     -10.3276      2.00000
    144     -10.1850      2.00000
    145     -10.1769      2.00000
    146     -10.0205      2.00000
    147      -9.7186      2.00000
    148      -9.7141      2.00000
    149      -9.5900      2.00000
    150      -9.5860      2.00000
    151      -9.4198      2.00000
    152      -9.3291      2.00000
    153      -9.1902      2.00000
    154      -9.1228      2.00000
    155      -9.0727      2.00000
    156      -9.0332      2.00000
    157      -8.9996      2.00000
    158      -8.9858      2.00000
    159      -8.9146      2.00000
    160      -8.8911      2.00000
    161      -8.8626      2.00000
    162      -8.8009      2.00000
    163      -8.6991      2.00000
    164      -8.6801      2.00000
    165      -8.6420      2.00000
    166      -8.6403      2.00000
    167      -8.5979      2.00000
    168      -8.5095      2.00000
    169      -8.4820      2.00000
    170      -8.4798      2.00000
    171      -8.4544      2.00000
    172      -8.3839      2.00000
    173      -8.3784      2.00000
    174      -8.3687      2.00000
    175      -8.2767      2.00000
    176      -8.2615      2.00000
    177      -8.2419      2.00000
    178      -8.2098      2.00000
    179      -8.1930      2.00000
    180      -8.1351      2.00000
    181      -8.0868      2.00000
    182      -8.0290      2.00000
    183      -8.0245      2.00000
    184      -7.9277      2.00000
    185      -7.8848      2.00000
    186      -7.8199      2.00000
    187      -7.7923      2.00000
    188      -7.7254      2.00000
    189      -7.5966      2.00000
    190      -7.5671      2.00000
    191      -7.4994      2.00000
    192      -7.4460      2.00000
    193      -7.4302      2.00000
    194      -7.3997      2.00000
    195      -7.3984      2.00000
    196      -7.3047      2.00000
    197      -7.2957      2.00000
    198      -7.2612      2.00000
    199      -7.1251      2.00000
    200      -7.1216      2.00000
    201      -7.0226      2.00000
    202      -6.9750      2.00000
    203      -6.8575      2.00000
    204      -6.8128      2.00000
    205      -6.6517      2.00000
    206      -6.6496      2.00000
    207      -6.6195      2.00000
    208      -6.5942      2.00000
    209      -6.5788      2.00000
    210      -6.5320      2.00000
    211      -6.4877      2.00000
    212      -6.4674      2.00000
    213      -6.4483      2.00000
    214      -6.3882      2.00000
    215      -6.3608      2.00000
    216      -6.3571      2.00000
    217      -6.2391      2.00000
    218      -5.9520      2.00000
    219      -5.9210      2.00000
    220      -5.8675      2.00000
    221      -5.7440      2.00000
    222      -5.7124      2.00000
    223      -5.6832      2.00000
    224      -5.6567      2.00000
    225      -5.6419      2.00000
    226      -5.5986      2.00000
    227      -5.5731      2.00000
    228      -5.5567      2.00000
    229      -5.5328      2.00000
    230      -5.5001      2.00000
    231      -5.4675      2.00000
    232      -5.4187      2.00000
    233      -5.3202      2.00000
    234      -5.2983      2.00000
    235      -5.2859      2.00000
    236      -5.2790      2.00000
    237      -5.1925      2.00000
    238      -5.0125      2.00000
    239      -4.9275      2.00000
    240      -4.8652      2.00000
    241      -4.8205      2.00000
    242      -4.6990      2.00000
    243      -4.6585      2.00000
    244      -4.6328      2.00000
    245      -4.5887      2.00000
    246      -4.5637      2.00000
    247      -4.5419      2.00000
    248      -4.4937      2.00000
    249      -4.4070      2.00000
    250      -4.3883      2.00000
    251      -4.3707      2.00000
    252      -4.3386      2.00000
    253      -4.3063      2.00000
    254      -4.2712      2.00000
    255      -4.2591      2.00000
    256      -4.2225      2.00000
    257      -4.2084      2.00000
    258      -4.1471      2.00000
    259      -4.0850      2.00000
    260      -4.0442      2.00000
    261      -4.0166      2.00000
    262      -4.0068      2.00000
    263      -3.9386      2.00000
    264      -3.9130      2.00000
    265      -3.9104      2.00000
    266      -3.7376      2.00000
    267      -3.6970      2.00000
    268      -3.6285      2.00000
    269      -2.6970      2.00000
    270      -2.6970      2.00000
    271      -2.6024      2.00000
    272      -2.5782      2.00000
    273      -2.5167      2.00000
    274      -2.5152      2.00000
    275      -2.4481      2.00000
    276      -2.3968      2.00000
    277      -2.3923      2.00000
    278      -2.3534      1.99996
    279      -2.2945      1.98623
    280      -2.2086      1.02666
    281      -2.1931      0.68502
    282      -2.1633      0.21122
    283      -1.2354      0.00000
    284      -0.6425      0.00000
    285      -0.4741      0.00000
    286      -0.4059      0.00000
    287      -0.3864      0.00000
    288      -0.1317      0.00000
    289       0.1214      0.00000
    290       0.4577      0.00000
    291       0.4595      0.00000
    292       0.6359      0.00000
    293       0.8843      0.00000
    294       1.1198      0.00000
    295       1.1997      0.00000
    296       1.2026      0.00000
    297       1.3732      0.00000
    298       1.4005      0.00000
    299       1.5241      0.00000
    300       1.6632      0.00000
    301       1.7150      0.00000
    302       1.7716      0.00000
    303       1.8281      0.00000
    304       1.8442      0.00000
    305       1.8569      0.00000
    306       1.9476      0.00000
    307       2.1040      0.00000
    308       2.1296      0.00000
    309       2.1559      0.00000
    310       2.2394      0.00000
    311       2.2706      0.00000
    312       2.3172      0.00000
    313       2.3451      0.00000
    314       2.4139      0.00000
    315       2.4712      0.00000
    316       2.5225      0.00000
    317       2.5318      0.00000
    318       2.6449      0.00000
    319       2.6464      0.00000
    320       2.7203      0.00000
    321       2.7448      0.00000
    322       2.7871      0.00000
    323       2.7968      0.00000
    324       2.8642      0.00000
    325       2.9014      0.00000
    326       2.9279      0.00000
    327       2.9364      0.00000
    328       2.9913      0.00000
    329       3.0452      0.00000
    330       3.0553      0.00000
    331       3.0680      0.00000
    332       3.1202      0.00000
    333       3.1493      0.00000
    334       3.1916      0.00000
    335       3.2200      0.00000
    336       3.2568      0.00000
    337       3.3406      0.00000
    338       3.3570      0.00000
    339       3.3923      0.00000
    340       3.4291      0.00000
    341       3.4857      0.00000
    342       3.4981      0.00000
    343       3.5736      0.00000
    344       3.5768      0.00000
    345       3.6531      0.00000
    346       3.6563      0.00000
    347       3.7449      0.00000
    348       3.7683      0.00000
    349       3.8037      0.00000
    350       3.8694      0.00000
    351       3.9284      0.00000
    352       4.0272      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1442      2.00000
      2     -32.0559      2.00000
      3     -31.3836      2.00000
      4     -31.3836      2.00000
      5     -30.2883      2.00000
      6     -30.2135      2.00000
      7     -30.2129      2.00000
      8     -30.1542      2.00000
      9     -29.0098      2.00000
     10     -29.0044      2.00000
     11     -28.7935      2.00000
     12     -28.7881      2.00000
     13     -26.6810      2.00000
     14     -26.6787      2.00000
     15     -26.6440      2.00000
     16     -26.2290      2.00000
     17     -26.2276      2.00000
     18     -25.9997      2.00000
     19     -25.7277      2.00000
     20     -25.7165      2.00000
     21     -25.1993      2.00000
     22     -25.1988      2.00000
     23     -25.0185      2.00000
     24     -25.0120      2.00000
     25     -24.9793      2.00000
     26     -24.9195      2.00000
     27     -24.9189      2.00000
     28     -24.7722      2.00000
     29     -24.7702      2.00000
     30     -24.7571      2.00000
     31     -24.7476      2.00000
     32     -24.6801      2.00000
     33     -24.6773      2.00000
     34     -24.6713      2.00000
     35     -24.6562      2.00000
     36     -24.6517      2.00000
     37     -24.6146      2.00000
     38     -24.4967      2.00000
     39     -24.4000      2.00000
     40     -24.3949      2.00000
     41     -24.0080      2.00000
     42     -24.0041      2.00000
     43     -23.4532      2.00000
     44     -23.4528      2.00000
     45     -23.2510      2.00000
     46     -23.1604      2.00000
     47     -23.1569      2.00000
     48     -22.4404      2.00000
     49     -22.4371      2.00000
     50     -22.4367      2.00000
     51     -20.8468      2.00000
     52     -20.8329      2.00000
     53     -20.7887      2.00000
     54     -20.7883      2.00000
     55     -20.6240      2.00000
     56     -20.6237      2.00000
     57     -20.5466      2.00000
     58     -20.5451      2.00000
     59     -20.5226      2.00000
     60     -20.5202      2.00000
     61     -20.3549      2.00000
     62     -20.3536      2.00000
     63     -17.5811      2.00000
     64     -17.4696      2.00000
     65     -17.3732      2.00000
     66     -17.3168      2.00000
     67     -17.2357      2.00000
     68     -16.1679      2.00000
     69     -16.1154      2.00000
     70     -15.9695      2.00000
     71     -15.7082      2.00000
     72     -15.6075      2.00000
     73     -15.5635      2.00000
     74     -15.4876      2.00000
     75     -15.4818      2.00000
     76     -15.2242      2.00000
     77     -15.0498      2.00000
     78     -15.0021      2.00000
     79     -14.9914      2.00000
     80     -14.9617      2.00000
     81     -14.9098      2.00000
     82     -14.9058      2.00000
     83     -14.8472      2.00000
     84     -14.7409      2.00000
     85     -14.7290      2.00000
     86     -14.6035      2.00000
     87     -14.4040      2.00000
     88     -14.3529      2.00000
     89     -14.3453      2.00000
     90     -14.0558      2.00000
     91     -14.0410      2.00000
     92     -13.9620      2.00000
     93     -13.8307      2.00000
     94     -13.8175      2.00000
     95     -13.7833      2.00000
     96     -13.7663      2.00000
     97     -13.7612      2.00000
     98     -13.7546      2.00000
     99     -13.7508      2.00000
    100     -13.7199      2.00000
    101     -13.7051      2.00000
    102     -13.6932      2.00000
    103     -13.6395      2.00000
    104     -13.6272      2.00000
    105     -13.3518      2.00000
    106     -13.3039      2.00000
    107     -12.9434      2.00000
    108     -12.8408      2.00000
    109     -12.7673      2.00000
    110     -12.6812      2.00000
    111     -12.5769      2.00000
    112     -12.5511      2.00000
    113     -12.4706      2.00000
    114     -12.4567      2.00000
    115     -12.3684      2.00000
    116     -12.3622      2.00000
    117     -12.3373      2.00000
    118     -12.2244      2.00000
    119     -12.1338      2.00000
    120     -11.9569      2.00000
    121     -11.8750      2.00000
    122     -11.6893      2.00000
    123     -11.6550      2.00000
    124     -11.5544      2.00000
    125     -11.4856      2.00000
    126     -11.4846      2.00000
    127     -11.3695      2.00000
    128     -11.3622      2.00000
    129     -11.2882      2.00000
    130     -11.2837      2.00000
    131     -11.2022      2.00000
    132     -11.1887      2.00000
    133     -11.1216      2.00000
    134     -10.9816      2.00000
    135     -10.8968      2.00000
    136     -10.8498      2.00000
    137     -10.7637      2.00000
    138     -10.7536      2.00000
    139     -10.7070      2.00000
    140     -10.6319      2.00000
    141     -10.4108      2.00000
    142     -10.3507      2.00000
    143     -10.3363      2.00000
    144     -10.1901      2.00000
    145     -10.1782      2.00000
    146     -10.0145      2.00000
    147      -9.7182      2.00000
    148      -9.7168      2.00000
    149      -9.5567      2.00000
    150      -9.5249      2.00000
    151      -9.3650      2.00000
    152      -9.3118      2.00000
    153      -9.2434      2.00000
    154      -9.2265      2.00000
    155      -9.1361      2.00000
    156      -9.0877      2.00000
    157      -8.9651      2.00000
    158      -8.9577      2.00000
    159      -8.9031      2.00000
    160      -8.8620      2.00000
    161      -8.8168      2.00000
    162      -8.7584      2.00000
    163      -8.7335      2.00000
    164      -8.6977      2.00000
    165      -8.6278      2.00000
    166      -8.6147      2.00000
    167      -8.5740      2.00000
    168      -8.5640      2.00000
    169      -8.5294      2.00000
    170      -8.5113      2.00000
    171      -8.4743      2.00000
    172      -8.3653      2.00000
    173      -8.3648      2.00000
    174      -8.3503      2.00000
    175      -8.2863      2.00000
    176      -8.2786      2.00000
    177      -8.2183      2.00000
    178      -8.2024      2.00000
    179      -8.1949      2.00000
    180      -8.1275      2.00000
    181      -8.0402      2.00000
    182      -8.0078      2.00000
    183      -7.9989      2.00000
    184      -7.9146      2.00000
    185      -7.9142      2.00000
    186      -7.8279      2.00000
    187      -7.7986      2.00000
    188      -7.7465      2.00000
    189      -7.5958      2.00000
    190      -7.5443      2.00000
    191      -7.4961      2.00000
    192      -7.4457      2.00000
    193      -7.4405      2.00000
    194      -7.4186      2.00000
    195      -7.3940      2.00000
    196      -7.3100      2.00000
    197      -7.3043      2.00000
    198      -7.2532      2.00000
    199      -7.1331      2.00000
    200      -7.1303      2.00000
    201      -7.0035      2.00000
    202      -6.9569      2.00000
    203      -6.8670      2.00000
    204      -6.8327      2.00000
    205      -6.6634      2.00000
    206      -6.6559      2.00000
    207      -6.6172      2.00000
    208      -6.6029      2.00000
    209      -6.5935      2.00000
    210      -6.5371      2.00000
    211      -6.5079      2.00000
    212      -6.4887      2.00000
    213      -6.4677      2.00000
    214      -6.3817      2.00000
    215      -6.2996      2.00000
    216      -6.2923      2.00000
    217      -6.2243      2.00000
    218      -5.9438      2.00000
    219      -5.9349      2.00000
    220      -5.9132      2.00000
    221      -5.7552      2.00000
    222      -5.7121      2.00000
    223      -5.6878      2.00000
    224      -5.6593      2.00000
    225      -5.6460      2.00000
    226      -5.6134      2.00000
    227      -5.5657      2.00000
    228      -5.5233      2.00000
    229      -5.5109      2.00000
    230      -5.4917      2.00000
    231      -5.4671      2.00000
    232      -5.4116      2.00000
    233      -5.3481      2.00000
    234      -5.2996      2.00000
    235      -5.2718      2.00000
    236      -5.2445      2.00000
    237      -5.2240      2.00000
    238      -5.0131      2.00000
    239      -4.8999      2.00000
    240      -4.8422      2.00000
    241      -4.8117      2.00000
    242      -4.7143      2.00000
    243      -4.6532      2.00000
    244      -4.6472      2.00000
    245      -4.6239      2.00000
    246      -4.5679      2.00000
    247      -4.5267      2.00000
    248      -4.5207      2.00000
    249      -4.4156      2.00000
    250      -4.4112      2.00000
    251      -4.3726      2.00000
    252      -4.3291      2.00000
    253      -4.3114      2.00000
    254      -4.2828      2.00000
    255      -4.2566      2.00000
    256      -4.2182      2.00000
    257      -4.1983      2.00000
    258      -4.1398      2.00000
    259      -4.0818      2.00000
    260      -4.0778      2.00000
    261      -4.0385      2.00000
    262      -4.0107      2.00000
    263      -3.9417      2.00000
    264      -3.9205      2.00000
    265      -3.9145      2.00000
    266      -3.7377      2.00000
    267      -3.6978      2.00000
    268      -3.6352      2.00000
    269      -2.7012      2.00000
    270      -2.6998      2.00000
    271      -2.6030      2.00000
    272      -2.5783      2.00000
    273      -2.4930      2.00000
    274      -2.4930      2.00000
    275      -2.3888      2.00000
    276      -2.3814      2.00000
    277      -2.3086      1.99577
    278      -2.2629      1.88313
    279      -2.2532      1.80411
    280      -2.2145      1.15683
    281      -2.2109      1.07731
    282      -2.1594      0.17376
    283      -1.4095      0.00000
    284      -0.9737      0.00000
    285      -0.9426      0.00000
    286      -0.8249      0.00000
    287       0.3626      0.00000
    288       0.4195      0.00000
    289       0.5329      0.00000
    290       0.5488      0.00000
    291       0.6627      0.00000
    292       0.6719      0.00000
    293       0.7893      0.00000
    294       0.8779      0.00000
    295       1.0649      0.00000
    296       1.2496      0.00000
    297       1.3127      0.00000
    298       1.3589      0.00000
    299       1.5672      0.00000
    300       1.6207      0.00000
    301       1.6757      0.00000
    302       1.7265      0.00000
    303       1.8395      0.00000
    304       1.8745      0.00000
    305       1.9383      0.00000
    306       2.0117      0.00000
    307       2.0585      0.00000
    308       2.0795      0.00000
    309       2.1592      0.00000
    310       2.1594      0.00000
    311       2.2752      0.00000
    312       2.3758      0.00000
    313       2.3992      0.00000
    314       2.4373      0.00000
    315       2.4695      0.00000
    316       2.5468      0.00000
    317       2.5723      0.00000
    318       2.5845      0.00000
    319       2.6475      0.00000
    320       2.6777      0.00000
    321       2.6926      0.00000
    322       2.7254      0.00000
    323       2.7280      0.00000
    324       2.8117      0.00000
    325       2.8223      0.00000
    326       2.8894      0.00000
    327       2.9593      0.00000
    328       3.0059      0.00000
    329       3.0586      0.00000
    330       3.0755      0.00000
    331       3.0961      0.00000
    332       3.0991      0.00000
    333       3.1495      0.00000
    334       3.1844      0.00000
    335       3.2905      0.00000
    336       3.3052      0.00000
    337       3.3553      0.00000
    338       3.3719      0.00000
    339       3.4174      0.00000
    340       3.4545      0.00000
    341       3.4805      0.00000
    342       3.5072      0.00000
    343       3.5698      0.00000
    344       3.5969      0.00000
    345       3.6455      0.00000
    346       3.6580      0.00000
    347       3.6724      0.00000
    348       3.7482      0.00000
    349       3.7929      0.00000
    350       3.8255      0.00000
    351       3.8503      0.00000
    352       3.9359      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.665  -0.299   0.000  -0.007   0.001   0.000  -0.007   0.001
 -0.299  -1.862   0.000  -0.009   0.001   0.000  -0.009   0.001
  0.000   0.000 -17.291  -0.000   0.000 -17.025  -0.000   0.000
 -0.007  -0.009  -0.000 -17.301  -0.007  -0.000 -17.035  -0.007
  0.001   0.001   0.000  -0.007 -17.301   0.000  -0.007 -17.035
  0.000   0.000 -17.025  -0.000   0.000 -16.757  -0.000   0.000
 -0.007  -0.009  -0.000 -17.035  -0.007  -0.000 -16.766  -0.007
  0.001   0.001   0.000  -0.007 -17.035   0.000  -0.007 -16.766
  0.000   0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.000  -0.000  -0.008   0.000   0.000  -0.008   0.000   0.000
 -0.003  -0.001  -0.000  -0.010  -0.001  -0.000  -0.010  -0.001
 -0.006  -0.001   0.000   0.001  -0.008   0.000   0.001  -0.008
 -0.004  -0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.137   0.027   0.000   0.139  -0.027   0.000   0.000   0.002   0.004   0.003
 -0.003   0.265   0.000   0.259  -0.032   0.000  -0.182   0.018   0.000   0.000  -0.003  -0.024  -0.013
  0.000   0.000   4.150   0.000   0.000  -2.084   0.000   0.000  -0.027   0.074   0.000   0.000   0.000
 -0.137   0.259   0.000   3.307  -0.832   0.000  -1.369   0.739   0.000   0.000   0.078  -0.042  -0.037
  0.027  -0.032   0.000  -0.832   3.156   0.000   0.739  -1.215   0.000   0.000  -0.018   0.001   0.024
  0.000   0.000  -2.084   0.000   0.000   2.033   0.000   0.000   0.021  -0.053   0.000   0.000   0.000
  0.139  -0.182   0.000  -1.369   0.739   0.000   1.441  -0.649   0.000   0.000  -0.053   0.035   0.033
 -0.027   0.018   0.000   0.739  -1.215   0.000  -0.649   1.283   0.000   0.000   0.018   0.011  -0.024
  0.000   0.000  -0.027   0.000   0.000   0.021   0.000   0.000   0.010  -0.005   0.000   0.000   0.000
  0.000   0.000   0.074   0.000   0.000  -0.053   0.000   0.000  -0.005   0.013   0.000   0.000   0.000
  0.002  -0.003   0.000   0.078  -0.018   0.000  -0.053   0.018   0.000   0.000   0.005  -0.002  -0.000
  0.004  -0.024   0.000  -0.042   0.001   0.000   0.035   0.011   0.000   0.000  -0.002   0.005   0.000
  0.003  -0.013   0.000  -0.037   0.024   0.000   0.033  -0.024   0.000   0.000  -0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193936
  Edisp (eV):   -9.10062

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  104759.18728103940.61908************    -0.00000    -0.00000   176.47192
  Hartree113813.14628113449.37484************     0.00000    -0.00000   207.34236
  E(xc)   -2502.92112 -2505.29641 -2502.49359     0.00000     0.00000     0.94626
  Local  ************************210456.45198     0.00000     0.00000  -374.94463
  n-local  -662.55896  -670.23314  -674.44952     0.00000     0.00000    -8.00135
  augment   148.26870   160.43503   160.34158     0.00000    -0.00000    -0.99754
  Kinetic 10129.26843 10308.66478 10260.83734    -0.00000     0.00000    -6.59429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.54048    -9.83403    -7.25198    -0.00000     0.00000    -0.00314
  -------------------------------------------------------------------------------------
  Total      12.47303    12.66621     6.07053     0.00000     0.00000    -5.78041
  in kB       5.42380     5.50781     2.63973     0.00000     0.00000    -2.51357
  external pressure =        4.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.129E+03 -.892E-12 0.740E+03   -.128E+03 -.402E-12 -.744E+03   -.587E+00 0.000E+00 0.335E+01   -.600E-02 0.401E-12 0.369E+00
   -.983E+02 0.170E-11 0.291E+02   0.985E+02 -.192E-11 -.325E+02   -.116E+00 0.000E+00 0.280E+01   -.353E-01 -.394E-12 0.509E+00
   0.595E+02 -.710E+02 0.800E+02   -.598E+02 0.707E+02 -.845E+02   0.165E+00 0.429E+00 0.391E+01   0.789E-02 -.970E-01 0.496E+00
   0.595E+02 0.710E+02 0.800E+02   -.598E+02 -.707E+02 -.845E+02   0.165E+00 -.429E+00 0.391E+01   0.789E-02 0.970E-01 0.496E+00
   -.802E+02 -.623E-12 0.607E+02   0.807E+02 0.912E-12 -.635E+02   -.512E+00 0.000E+00 0.256E+01   -.112E-01 -.242E-12 0.362E+00
   0.803E+02 -.126E-11 0.717E+03   -.799E+02 0.485E-12 -.722E+03   -.252E+00 0.000E+00 0.421E+01   -.163E+00 -.141E-11 0.552E+00
   -.583E+02 -.869E+02 0.724E+03   0.588E+02 0.863E+02 -.729E+03   -.296E+00 0.379E+00 0.395E+01   -.103E+00 0.188E+00 0.472E+00
   -.583E+02 0.869E+02 0.724E+03   0.588E+02 -.863E+02 -.729E+03   -.296E+00 -.379E+00 0.395E+01   -.103E+00 -.188E+00 0.472E+00
   0.419E+01 -.294E+01 0.923E+02   -.403E+01 0.236E+01 -.942E+02   -.256E+00 0.810E+00 0.161E+01   0.927E-02 -.223E-01 0.108E+00
   0.419E+01 0.294E+01 0.923E+02   -.403E+01 -.236E+01 -.942E+02   -.256E+00 -.810E+00 0.161E+01   0.927E-02 0.223E-01 0.108E+00
   0.243E+01 0.109E+02 -.245E+03   -.224E+01 -.104E+02 0.244E+03   -.465E-01 -.353E+00 0.115E+01   0.122E-01 -.877E-01 0.815E-01
   0.243E+01 -.109E+02 -.245E+03   -.224E+01 0.104E+02 0.244E+03   -.465E-01 0.353E+00 0.115E+01   0.122E-01 0.877E-01 0.815E-01
   0.113E+02 0.264E-12 -.279E+03   -.125E+02 0.231E-12 0.277E+03   0.146E+01 0.000E+00 0.225E+01   0.190E-02 0.130E-13 0.396E-01
   0.266E+02 0.172E-12 -.292E+03   -.266E+02 0.260E-11 0.290E+03   -.102E-01 0.000E+00 0.159E+01   -.756E-01 -.878E-13 0.129E+00
   0.537E+01 -.150E+02 -.237E+03   -.571E+01 0.140E+02 0.236E+03   0.277E+00 0.877E+00 0.124E+01   -.389E-02 -.443E-01 0.548E-01
   0.537E+01 0.150E+02 -.237E+03   -.571E+01 -.140E+02 0.236E+03   0.277E+00 -.877E+00 0.124E+01   -.389E-02 0.443E-01 0.548E-01
   0.436E+01 0.662E+00 -.409E+03   -.295E+01 -.444E+00 0.402E+03   -.186E+01 0.173E-01 0.787E+01   0.180E-01 -.943E-01 0.205E+00
   0.436E+01 -.662E+00 -.409E+03   -.295E+01 0.444E+00 0.402E+03   -.186E+01 -.173E-01 0.787E+01   0.180E-01 0.943E-01 0.205E+00
   -.414E+01 -.869E+01 -.422E+03   0.564E+01 0.904E+01 0.415E+03   -.150E+01 -.500E+00 0.739E+01   -.739E-01 -.187E+00 0.352E+00
   -.414E+01 0.869E+01 -.422E+03   0.564E+01 -.904E+01 0.415E+03   -.150E+01 0.500E+00 0.739E+01   -.739E-01 0.187E+00 0.352E+00
   0.584E+01 0.165E+01 0.771E+03   -.657E+01 -.331E+01 -.778E+03   0.372E+00 0.106E+01 0.584E+01   0.614E-01 0.109E+00 0.178E+00
   0.584E+01 -.165E+01 0.771E+03   -.657E+01 0.331E+01 -.778E+03   0.372E+00 -.106E+01 0.584E+01   0.614E-01 -.109E+00 0.178E+00
   -.633E+01 0.216E+02 0.758E+03   0.487E+01 -.214E+02 -.762E+03   0.154E+01 -.465E+00 0.327E+01   -.510E-01 0.782E-01 0.367E+00
   -.633E+01 -.216E+02 0.758E+03   0.487E+01 0.214E+02 -.762E+03   0.154E+01 0.465E+00 0.327E+01   -.510E-01 -.782E-01 0.367E+00
   0.800E+02 0.512E-12 0.198E+02   -.801E+02 -.131E-11 -.208E+02   0.225E+00 0.000E+00 0.498E+00   0.487E-02 -.212E-12 0.446E+00
   -.621E+02 0.346E-11 -.527E+03   0.622E+02 -.155E-11 0.526E+03   -.157E+00 0.000E+00 0.689E+00   0.105E+00 -.362E-12 0.372E+00
   -.483E+02 -.992E+02 -.209E+03   0.487E+02 0.995E+02 0.208E+03   -.293E+00 -.254E+00 0.739E+00   -.186E-01 -.785E-01 0.292E+00
   -.483E+02 0.992E+02 -.209E+03   0.487E+02 -.995E+02 0.208E+03   -.293E+00 0.254E+00 0.739E+00   -.186E-01 0.785E-01 0.292E+00
   -.952E+01 0.457E-12 0.358E+03   0.101E+02 0.541E-12 -.360E+03   -.634E+00 0.000E+00 0.230E+01   0.464E-01 -.146E-11 0.382E+00
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 -----------------------------------------------------------------------------------------------
   -.669E+01 0.501E-10 -.323E+03   0.115E-11 -.154E-12 0.176E-11   0.700E+01 0.000E+00 0.300E+03   -.304E+00 0.250E-11 0.229E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.84034      8.02780      2.11588         0.111966      0.000000     -0.269536
      4.97850      8.02780      5.23418        -0.107243      0.000000      0.118603
      5.43920     12.93082      4.65536        -0.045189      0.057524     -0.110069
      5.43920      3.12478      4.65536        -0.045189     -0.057524     -0.110069
      0.36003      0.00000      5.09308        -0.033407      0.000000      0.111675
      3.67295      0.00000      2.25839        -0.007409      0.000000     -0.266463
      2.73766      5.18302      2.40056         0.002859     -0.046480     -0.220782
      2.73766     10.87258      2.40056         0.002859      0.046480     -0.220782
      9.06938     11.87153      3.60549        -0.084358      0.213600     -0.160368
      9.06938      4.18407      3.60549        -0.084358     -0.213600     -0.160368
      1.12020     11.74534      8.53832         0.147119     -0.026039      0.200611
      1.12020      4.31026      8.53832         0.147119      0.026039      0.200611
      8.22457      0.00000      8.90955         0.217402      0.000000     -0.033992
      3.36702      8.02780      8.95756        -0.046217      0.000000     -0.247637
      6.03860     12.45934      8.50547        -0.079979     -0.212198      0.077067
      6.03860      3.59626      8.50547        -0.079979      0.212198      0.077067
      8.52118     13.39328      7.10014        -0.404763      0.172639      0.971234
      8.52118      2.66232      7.10014        -0.404763     -0.172639      0.971234
      3.73491     10.75817      7.21039        -0.068852     -0.371107      0.811213
      3.73491      5.29743      7.21039        -0.068852      0.371107      0.811213
      9.41123      5.35658      0.87390        -0.305580     -0.481399     -0.350542
      9.41123     10.69902      0.87390        -0.305580      0.481399     -0.350542
      4.67659      2.85892      1.04671         0.044321     -0.227518      0.047297
      4.67659     13.19668      1.04671         0.044321      0.227518      0.047297
      1.59588      8.02780      5.20558         0.104689      0.000000     -0.077875
      7.85012      8.02780      7.57862         0.010568      0.000000      0.085399
      2.76934     14.16440      6.10824         0.034233     -0.030550     -0.103395
      2.76934      1.89120      6.10824         0.034233      0.030550     -0.103395
      6.83579      0.00000      3.97760        -0.008728      0.000000      0.138843
      0.55799      0.00000      2.21666         0.019781      0.000000     -0.022624
      5.67822      6.04043      3.12526         0.005226      0.053747      0.105609
      5.67822     10.01517      3.12526         0.005226     -0.053747      0.105609
      4.26159     11.89936      8.05099        -0.178477     -0.128448     -0.199673
      4.26159      4.15624      8.05099        -0.178477      0.128448     -0.199673
      8.96593     12.16558      7.86665        -0.107802      0.013790     -0.177227
      8.96593      3.89002      7.86665        -0.107802     -0.013790     -0.177227
      7.02513     13.40865      7.19075         0.119646      0.144185     -0.259873
      7.02513      2.64695      7.19075         0.119646     -0.144185     -0.259873
      9.02135     14.57859      7.91868         0.064177     -0.267705     -0.204966
      9.02135      1.47701      7.91868         0.064177      0.267705     -0.204966
      4.24703      9.47757      7.85425         0.027261      0.396190     -0.106510
      4.24703      6.57803      7.85425         0.027261     -0.396190     -0.106510
      2.24837     10.76364      7.37733         0.058375      0.045814     -0.105088
      2.24837      5.29196      7.37733         0.058375     -0.045814     -0.105088
      8.99734     13.46111      5.76074         0.254707      0.034366     -0.510327
      8.99734      2.59449      5.76074         0.254707     -0.034366     -0.510327
      4.10899     10.82181      5.82854         0.213643      0.054614     -0.289147
      4.10899      5.23379      5.82854         0.213643     -0.054614     -0.289147
      1.55903      8.02780      8.09712        -0.068242      0.000000      0.135565
      7.66082     10.93226      5.02044         0.002319      0.081983     -0.002106
      7.66082      5.12334      5.02044         0.002319     -0.081983     -0.002106
      1.90359     13.56909      8.78907        -0.415500     -0.055580      0.175610
      1.90359      2.48651      8.78907        -0.415500      0.055580      0.175610
      6.70026     10.60072      8.76366        -0.305383      0.104831      0.061006
      6.70026      5.45488      8.76366        -0.305383     -0.104831      0.061006
      0.78605     10.96718      4.96687         0.083764      0.239659     -0.066963
      0.78605      5.08842      4.96687         0.083764     -0.239659     -0.066963
      2.88613      8.02780      2.33335         0.062719      0.000000     -0.259660
      4.09949      4.05674      0.41801         0.066904      0.042314      0.105280
      4.09949     11.99886      0.41801         0.066904     -0.042314      0.105280
      8.77944      4.02230      0.80191         0.133741     -0.027035      0.027321
      8.77944     12.03330      0.80191         0.133741      0.027035      0.027321
      1.15950      5.32686      0.30036         0.234473      0.013829      0.211530
      1.15950     10.72874      0.30036         0.234473     -0.013829      0.211530
      8.60368      6.38801      0.22658        -0.257667      0.223889      0.079199
      8.60368      9.66759      0.22658        -0.257667     -0.223889      0.079199
      4.30814      1.64095      0.28640         0.144842      0.303009      0.297732
      4.30814     14.41465      0.28640         0.144842     -0.303009      0.297732
      6.17942      2.97913      1.06897        -0.277680     -0.101603      0.123163
      6.17942     13.07647      1.06897        -0.277680      0.101603      0.123163
      9.50229      5.67419      2.40536         0.119883      0.261761      0.057485
      9.50229     10.38141      2.40536         0.119883     -0.261761      0.057485
      4.17459      2.73100      2.49062         0.105652     -0.015413     -0.332620
      4.17459     13.32460      2.49062         0.105652      0.015413     -0.332620
      5.12807      8.02780     10.07898         0.116760      0.000000      0.057447
      6.34222      0.00000      8.71131         0.080259      0.000000      0.082692
      0.34773      0.00000     10.15965        -0.041989      0.000000     -0.212021
      0.95349      2.73781      3.38677        -0.172168      0.386309      0.018327
      0.95349     13.31779      3.38677        -0.172168     -0.386309      0.018327
      5.84122     13.32504     10.30647        -0.206854      0.138325      0.024178
      5.84122      2.73056     10.30647        -0.206854     -0.138325      0.024178
      0.77113     10.66750     10.17447        -0.202409      0.165764     -0.034443
      0.77113      5.38810     10.17447        -0.202409     -0.165764     -0.034443
      7.58545      2.90666      3.14883         0.124851      0.118971      0.150085
      7.58545     13.14894      3.14883         0.124851     -0.118971      0.150085
      5.40369      0.00000      6.29922        -0.224740      0.000000      0.371776
      1.49451      8.02780      7.06557         0.012681      0.000000      0.214081
      0.64396      8.02780      8.44654        -0.003022      0.000000     -0.191657
      6.94671     10.51313      4.41318        -0.006845     -0.048308     -0.039476
      6.94671      5.54247      4.41318        -0.006845      0.048308     -0.039476
      8.08097     10.21042      5.52175         0.015193     -0.030791     -0.084895
      8.08097      5.84518      5.52175         0.015193      0.030791     -0.084895
      2.35654     13.72133      7.87058         0.208133      0.268391     -0.128760
      2.35654      2.33427      7.87058         0.208133     -0.268391     -0.128760
      1.07676     14.10507      8.66969         0.108789      0.118969      0.018959
      1.07676      1.95053      8.66969         0.108789     -0.118969      0.018959
      7.42262     10.25409      8.19922         0.238704     -0.290590     -0.061332
      7.42262      5.80151      8.19922         0.238704      0.290590     -0.061332
      5.93620     10.00794      8.53370         0.001804     -0.082999      0.065897
      5.93620      6.04766      8.53370         0.001804      0.082999      0.065897
      0.96202     10.00097      4.89187         0.069048     -0.254859     -0.036239
      0.96202      6.05463      4.89187         0.069048      0.254859     -0.036239
      1.38325     11.28029      5.66563         0.077139      0.030829      0.016325
      1.38325      4.77531      5.66563         0.077139     -0.030829      0.016325
      2.67631      8.02780      3.28454        -0.016016      0.000000      0.175534
      3.85904      8.02780      2.25123         0.069548      0.000000      0.068822
      5.20845      8.02780     11.04760         0.005347      0.000000      0.060640
      6.03119      8.02780      9.68421         0.002705      0.000000     -0.048930
      5.78328      0.00000      7.24832         0.045626      0.000000      0.157032
      0.42890      0.00000     11.12408        -0.131795      0.000000      0.433236
      5.57271      0.00000      9.29234        -0.207978      0.000000      0.221121
      1.26984      0.00000      9.82051        -0.039813      0.000000     -0.101394
      1.63034      2.60964      4.07602         0.138103     -0.092295     -0.014321
      1.63034     13.44596      4.07602         0.138103      0.092295     -0.014321
      0.89713      1.89493      2.84463        -0.025364     -0.026629     -0.078861
      0.89713     14.16067      2.84463        -0.025364      0.026629     -0.078861
      4.91248     13.40610     10.61603         0.038653     -0.090442      0.066732
      4.91248      2.64950     10.61603         0.038653      0.090442      0.066732
      6.22443     14.23046     10.42034         0.093130      0.061028     -0.056510
      6.22443      1.82514     10.42034         0.093130     -0.061028     -0.056510
      9.43733     10.46518     10.38206         0.009362     -0.085886      0.104282
      9.43733      5.59042     10.38206         0.009362      0.085886      0.104282
      1.29029      9.83226     10.33263         0.128005     -0.239322      0.082085
      1.29029      6.22334     10.33263         0.128005      0.239322      0.082085
      7.82102      1.96117      3.17866         0.000079     -0.042460     -0.073461
      7.82102     14.09443      3.17866         0.000079      0.042460     -0.073461
      7.00643      2.99731      2.27596         0.062897      0.047909     -0.274617
      7.00643     13.05829      2.27596         0.062897     -0.047909     -0.274617
      6.05445      0.00000      5.32895        -0.059147      0.000000     -0.193158
      4.41702      0.00000      6.27254         0.071365      0.000000     -0.138834
 -----------------------------------------------------------------------------------
    total drift:                                0.012714      0.000000      0.032835


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -662.5368472941 eV

  energy  without entropy=     -662.4586868242  energy(sigma->0) =     -662.49776706
 
 d Force = 0.5353644E-01[-0.260E-02, 0.110E+00]  d Energy = 0.5374881E-01-0.212E-03
 d Force = 0.3910599E+03[ 0.393E+03, 0.389E+03]  d Ewald  = 0.3910603E+03-0.348E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5007231E-01  (-0.8800940E+01)
 number of electron     559.9999905 magnetization 
 augmentation part       34.5888107 magnetization 

  free energy =  -0.653386892770E+03  energy without entropy=  -0.653314255051E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.6455187E+00  (-0.6328455E+00)
 number of electron     559.9999903 magnetization 
 augmentation part       34.1771902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1464
  0.1464

  free energy =  -0.654032411467E+03  energy without entropy=  -0.654024087560E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.3670076E+00  (-0.7853686E+00)
 number of electron     559.9999904 magnetization 
 augmentation part       34.7050025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4986
  0.9034  0.0938

  free energy =  -0.653665403889E+03  energy without entropy=  -0.653605168471E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.5130013E-01  (-0.5192457E-01)
 number of electron     559.9999906 magnetization 
 augmentation part       34.4976985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3945
  0.9058  0.0986  0.1792

  free energy =  -0.653614103760E+03  energy without entropy=  -0.653554973292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2480954E-02  (-0.7690512E-01)
 number of electron     559.9999904 magnetization 
 augmentation part       34.7222960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5658
  1.0457  1.0457  0.0939  0.0778

  free energy =  -0.653611622807E+03  energy without entropy=  -0.653560114750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3991051E-01  (-0.1360186E-01)
 number of electron     559.9999904 magnetization 
 augmentation part       34.5769291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  1.9302  0.9854  0.6019  0.0936  0.0808

  free energy =  -0.653571712294E+03  energy without entropy=  -0.653494050559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8149820E-02  (-0.9351718E-02)
 number of electron     559.9999905 magnetization 
 augmentation part       34.4724644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.0884  1.0167  0.7188  0.5960  0.0934  0.0811

  free energy =  -0.653579862113E+03  energy without entropy=  -0.653499457524E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6696148E-02  (-0.1238218E-01)
 number of electron     559.9999905 magnetization 
 augmentation part       34.5488704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  2.1531  0.9496  0.8220  0.8220  0.3038  0.0934  0.0811

  free energy =  -0.653573165966E+03  energy without entropy=  -0.653491667298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.1404205E-02  (-0.1099801E-02)
 number of electron     559.9999905 magnetization 
 augmentation part       34.5718072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8262
  2.3627  1.0846  1.0846  0.7973  0.7973  0.0934  0.0811  0.3084

  free energy =  -0.653571761760E+03  energy without entropy=  -0.653496220407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.5744900E-04  (-0.6792758E-03)
 number of electron     559.9999905 magnetization 
 augmentation part       34.5718072 magnetization 

  free energy =  -0.653571704311E+03  energy without entropy=  -0.653492417337E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3814       2 -39.4074       3 -38.6264       4 -38.6264       5 -39.3304
       6 -37.5594       7 -37.4316       8 -37.4316       9 -42.4656      10 -42.4656
      11 -45.0787      12 -45.0787      13 -45.1155      14 -44.8632      15 -45.2528
      16 -45.2528      17-100.5603      18-100.5603      19-100.3469      20-100.3469
      21 -96.3489      22 -96.3489      23 -96.2667      24 -96.2667      25 -97.7798
      26 -97.9866      27 -97.6489      28 -97.6489      29 -97.7661      30 -96.0206
      31 -96.2506      32 -96.2506      33 -80.1529      34 -80.1529      35 -80.3664
      36 -80.3664      37 -80.3273      38 -80.3273      39 -80.3526      40 -80.3526
      41 -80.0648      42 -80.0648      43 -80.1803      44 -80.1803      45 -79.7024
      46 -79.7024      47 -79.4787      48 -79.4787      49 -80.0005      50 -78.9013
      51 -78.9013      52 -80.5301      53 -80.5301      54 -81.0692      55 -81.0692
      56 -79.2264      57 -79.2264      58 -77.6227      59 -76.0501      60 -76.0501
      61 -76.1523      62 -76.1523      63 -76.1851      64 -76.1851      65 -76.1769
      66 -76.1769      67 -76.0230      68 -76.0230      69 -76.3646      70 -76.3646
      71 -76.5173      72 -76.5173      73 -76.0691      74 -76.0691      75 -81.4011
      76 -79.2694      77 -82.0647      78 -78.5702      79 -78.5702      80 -82.1235
      81 -82.1235      82 -81.7384      83 -81.7384      84 -77.8581      85 -77.8581
      86 -80.3549      87 -42.4616      88 -43.7885      89 -41.5734      90 -41.5734
      91 -43.0204      92 -43.0204      93 -42.9207      94 -42.9207      95 -44.2390
      96 -44.2390      97 -44.3794      98 -44.3794      99 -44.3425     100 -44.3425
     101 -42.5898     102 -42.5898     103 -43.2262     104 -43.2262     105 -41.7084
     106 -41.5677     107 -45.1395     108 -44.8328     109 -42.9382     110 -45.7089
     111 -44.0252     112 -45.6278     113 -42.5081     114 -42.5081     115 -41.4759
     116 -41.4759     117 -45.6962     118 -45.6962     119 -45.3692     120 -45.3692
     121 -45.4060     122 -45.4060     123 -44.6991     124 -44.6991     125 -41.9029
     126 -41.9029     127 -39.9157     128 -39.9157     129 -41.4517     130 -43.5926
 
 
 
 E-fermi :  -2.1932     XC(G=0):  -4.1955     alpha+bet : -3.1975

 Fermi energy:        -2.1932182053

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1343      2.00000
      2     -32.0651      2.00000
      3     -31.3754      2.00000
      4     -31.3753      2.00000
      5     -30.3003      2.00000
      6     -30.1772      2.00000
      7     -30.1767      2.00000
      8     -30.1233      2.00000
      9     -29.0101      2.00000
     10     -29.0045      2.00000
     11     -28.7933      2.00000
     12     -28.7876      2.00000
     13     -26.7040      2.00000
     14     -26.7017      2.00000
     15     -26.6715      2.00000
     16     -26.2842      2.00000
     17     -26.2828      2.00000
     18     -25.9884      2.00000
     19     -25.7320      2.00000
     20     -25.7197      2.00000
     21     -25.1960      2.00000
     22     -25.1951      2.00000
     23     -24.9741      2.00000
     24     -24.9058      2.00000
     25     -24.8997      2.00000
     26     -24.8886      2.00000
     27     -24.8877      2.00000
     28     -24.8240      2.00000
     29     -24.8213      2.00000
     30     -24.7373      2.00000
     31     -24.7143      2.00000
     32     -24.7107      2.00000
     33     -24.7077      2.00000
     34     -24.7035      2.00000
     35     -24.6609      2.00000
     36     -24.6153      2.00000
     37     -24.6108      2.00000
     38     -24.5284      2.00000
     39     -24.4407      2.00000
     40     -24.4232      2.00000
     41     -23.9623      2.00000
     42     -23.9585      2.00000
     43     -23.4774      2.00000
     44     -23.4770      2.00000
     45     -23.2388      2.00000
     46     -23.1641      2.00000
     47     -23.1606      2.00000
     48     -22.4653      2.00000
     49     -22.4621      2.00000
     50     -22.3831      2.00000
     51     -20.8312      2.00000
     52     -20.8193      2.00000
     53     -20.7279      2.00000
     54     -20.7276      2.00000
     55     -20.6058      2.00000
     56     -20.6057      2.00000
     57     -20.5577      2.00000
     58     -20.5544      2.00000
     59     -20.5320      2.00000
     60     -20.5310      2.00000
     61     -20.4017      2.00000
     62     -20.4015      2.00000
     63     -17.6970      2.00000
     64     -17.4601      2.00000
     65     -17.4154      2.00000
     66     -17.3159      2.00000
     67     -17.2397      2.00000
     68     -16.1352      2.00000
     69     -16.0819      2.00000
     70     -15.9775      2.00000
     71     -15.6988      2.00000
     72     -15.6112      2.00000
     73     -15.5765      2.00000
     74     -15.4739      2.00000
     75     -15.4647      2.00000
     76     -15.2387      2.00000
     77     -15.0634      2.00000
     78     -14.9901      2.00000
     79     -14.9823      2.00000
     80     -14.9550      2.00000
     81     -14.9014      2.00000
     82     -14.8978      2.00000
     83     -14.8413      2.00000
     84     -14.7448      2.00000
     85     -14.7133      2.00000
     86     -14.5807      2.00000
     87     -14.4099      2.00000
     88     -14.3470      2.00000
     89     -14.3387      2.00000
     90     -14.0765      2.00000
     91     -14.0623      2.00000
     92     -13.9459      2.00000
     93     -13.8424      2.00000
     94     -13.8283      2.00000
     95     -13.7740      2.00000
     96     -13.7400      2.00000
     97     -13.7336      2.00000
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    333       3.1521      0.00000
    334       3.2165      0.00000
    335       3.2910      0.00000
    336       3.3038      0.00000
    337       3.3662      0.00000
    338       3.3769      0.00000
    339       3.4196      0.00000
    340       3.4505      0.00000
    341       3.4846      0.00000
    342       3.5267      0.00000
    343       3.5739      0.00000
    344       3.5945      0.00000
    345       3.6564      0.00000
    346       3.6616      0.00000
    347       3.6866      0.00000
    348       3.7574      0.00000
    349       3.8214      0.00000
    350       3.8285      0.00000
    351       3.8406      0.00000
    352       3.9339      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.666  -0.293  -0.000  -0.007   0.001  -0.000  -0.006   0.001
 -0.293  -1.866  -0.000  -0.009   0.002  -0.000  -0.009   0.002
 -0.000  -0.000 -17.282  -0.000  -0.000 -17.017  -0.000  -0.000
 -0.007  -0.009  -0.000 -17.293  -0.007  -0.000 -17.027  -0.007
  0.001   0.002  -0.000  -0.007 -17.293  -0.000  -0.007 -17.027
 -0.000  -0.000 -17.017  -0.000  -0.000 -16.749  -0.000  -0.000
 -0.006  -0.009  -0.000 -17.027  -0.007  -0.000 -16.759  -0.007
  0.001   0.002  -0.000  -0.007 -17.027  -0.000  -0.007 -16.759
 -0.000  -0.000   0.001   0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.008  -0.000   0.000  -0.008  -0.000   0.000
 -0.002  -0.001   0.000  -0.010  -0.001   0.000  -0.010  -0.001
 -0.006  -0.001   0.000   0.001  -0.008   0.000   0.001  -0.008
 -0.004  -0.001   0.000  -0.000   0.001   0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.135   0.027   0.000   0.138  -0.028   0.000   0.000   0.001   0.004   0.003
 -0.003   0.265   0.000   0.262  -0.043   0.000  -0.185   0.028   0.000   0.000  -0.003  -0.024  -0.014
  0.000   0.000   4.162   0.000   0.000  -2.094   0.000   0.000  -0.030   0.076   0.000   0.000   0.000
 -0.135   0.262   0.000   3.325  -0.832   0.000  -1.385   0.738   0.000   0.000   0.077  -0.042  -0.038
  0.027  -0.043   0.000  -0.832   3.130   0.000   0.738  -1.191   0.000   0.000  -0.016   0.001   0.024
  0.000   0.000  -2.094   0.000   0.000   2.042   0.000   0.000   0.024  -0.056   0.000   0.000   0.000
  0.138  -0.185   0.000  -1.385   0.738   0.000   1.453  -0.648   0.000   0.000  -0.052   0.035   0.034
 -0.028   0.028   0.000   0.738  -1.191   0.000  -0.648   1.262   0.000   0.000   0.016   0.011  -0.023
  0.000   0.000  -0.030   0.000   0.000   0.024   0.000   0.000   0.010  -0.005   0.000   0.000   0.000
  0.000   0.000   0.076   0.000   0.000  -0.056   0.000   0.000  -0.005   0.014   0.000   0.000   0.000
  0.001  -0.003   0.000   0.077  -0.016   0.000  -0.052   0.016   0.000   0.000   0.004  -0.002  -0.000
  0.004  -0.024   0.000  -0.042   0.001   0.000   0.035   0.011   0.000   0.000  -0.002   0.005   0.000
  0.003  -0.014   0.000  -0.038   0.024   0.000   0.034  -0.023   0.000   0.000  -0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1193999
  Edisp (eV):   -9.07516

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  104440.63821103601.03661************    -0.00000    -0.00000   183.56994
  Hartree113471.95951113083.25808************     0.00000    -0.00000   205.13194
  E(xc)   -2503.06213 -2505.44200 -2502.66271     0.00000     0.00000     0.93229
  Local  ************************209728.17194     0.00000    -0.00000  -377.24868
  n-local  -661.61246  -668.67788  -674.93515     0.00000     0.00000    -7.32745
  augment   147.92201   160.11434   160.02581    -0.00000     0.00000    -1.05774
  Kinetic 10127.18014 10305.32514 10260.18543    -0.00000     0.00000    -7.53188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.48812    -9.77333    -7.19748    -0.00000     0.00000    -0.00693
  -------------------------------------------------------------------------------------
  Total      11.18007    11.41153    -0.67924     0.00000     0.00000    -3.53851
  in kB       4.86157     4.96222    -0.29536     0.00000     0.00000    -1.53869
  external pressure =        3.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.131E+03 0.117E-11 0.745E+03   -.131E+03 -.346E-13 -.749E+03   -.630E+00 0.000E+00 0.331E+01   -.911E-01 -.165E-11 -.241E+00
   -.101E+03 0.819E-11 0.253E+02   0.101E+03 -.264E-13 -.277E+02   -.431E-01 0.000E+00 0.287E+01   0.514E-01 -.110E-11 -.555E+00
   0.580E+02 -.723E+02 0.838E+02   -.583E+02 0.716E+02 -.871E+02   0.216E+00 0.511E+00 0.387E+01   -.906E-02 0.126E+00 -.716E+00
   0.580E+02 0.723E+02 0.838E+02   -.583E+02 -.716E+02 -.871E+02   0.216E+00 -.511E+00 0.387E+01   -.906E-02 -.126E+00 -.716E+00
   -.808E+02 0.218E-11 0.594E+02   0.813E+02 -.422E-13 -.613E+02   -.522E+00 0.000E+00 0.252E+01   0.361E-02 -.433E-12 -.574E+00
   0.805E+02 0.396E-12 0.724E+03   -.806E+02 -.444E-14 -.728E+03   -.248E+00 0.000E+00 0.422E+01   0.266E+00 0.762E-12 -.803E+00
   -.591E+02 -.876E+02 0.728E+03   0.592E+02 0.876E+02 -.732E+03   -.290E+00 0.335E+00 0.394E+01   0.243E+00 -.325E+00 -.560E+00
   -.591E+02 0.876E+02 0.728E+03   0.592E+02 -.876E+02 -.732E+03   -.290E+00 -.335E+00 0.394E+01   0.243E+00 0.325E+00 -.560E+00
   0.419E+01 -.244E+01 0.930E+02   -.402E+01 0.183E+01 -.946E+02   -.163E+00 0.681E+00 0.160E+01   -.142E-01 0.355E-01 -.108E+00
   0.419E+01 0.244E+01 0.930E+02   -.402E+01 -.183E+01 -.946E+02   -.163E+00 -.681E+00 0.160E+01   -.142E-01 -.355E-01 -.108E+00
   0.283E+01 0.115E+02 -.243E+03   -.260E+01 -.111E+02 0.243E+03   -.662E-01 -.434E+00 0.108E+01   -.120E-01 0.559E-01 -.965E-01
   0.283E+01 -.115E+02 -.243E+03   -.260E+01 0.111E+02 0.243E+03   -.662E-01 0.434E+00 0.108E+01   -.120E-01 -.559E-01 -.965E-01
   0.114E+02 -.553E-12 -.277E+03   -.126E+02 0.122E-14 0.275E+03   0.142E+01 0.000E+00 0.209E+01   0.122E-01 -.168E-12 -.818E-01
   0.261E+02 -.158E-12 -.290E+03   -.264E+02 -.860E-14 0.289E+03   0.182E+00 0.000E+00 0.132E+01   0.585E-01 0.151E-13 -.122E+00
   0.514E+01 -.162E+02 -.234E+03   -.554E+01 0.150E+02 0.233E+03   0.333E+00 0.104E+01 0.109E+01   0.491E-02 0.126E-01 -.857E-01
   0.514E+01 0.162E+02 -.234E+03   -.554E+01 -.150E+02 0.233E+03   0.333E+00 -.104E+01 0.109E+01   0.491E-02 -.126E-01 -.857E-01
   0.384E+01 -.220E+00 -.402E+03   -.236E+01 0.213E+00 0.396E+03   -.150E+01 0.604E-01 0.675E+01   -.150E-01 0.358E-01 -.343E+00
   0.384E+01 0.220E+00 -.402E+03   -.236E+01 -.213E+00 0.396E+03   -.150E+01 -.604E-01 0.675E+01   -.150E-01 -.358E-01 -.343E+00
   -.545E+01 -.920E+01 -.416E+03   0.674E+01 0.924E+01 0.410E+03   -.135E+01 -.403E+00 0.637E+01   0.595E-01 0.134E+00 -.395E+00
   -.545E+01 0.920E+01 -.416E+03   0.674E+01 -.924E+01 0.410E+03   -.135E+01 0.403E+00 0.637E+01   0.595E-01 -.134E+00 -.395E+00
   0.686E+01 0.346E+01 0.769E+03   -.751E+01 -.476E+01 -.775E+03   0.534E+00 0.118E+01 0.576E+01   0.180E-01 -.172E+00 -.445E-01
   0.686E+01 -.346E+01 0.769E+03   -.751E+01 0.476E+01 -.775E+03   0.534E+00 -.118E+01 0.576E+01   0.180E-01 0.172E+00 -.445E-01
   -.572E+01 0.209E+02 0.756E+03   0.427E+01 -.207E+02 -.759E+03   0.148E+01 -.215E+00 0.339E+01   0.475E-01 -.101E+00 -.530E+00
   -.572E+01 -.209E+02 0.756E+03   0.427E+01 0.207E+02 -.759E+03   0.148E+01 0.215E+00 0.339E+01   0.475E-01 0.101E+00 -.530E+00
   0.800E+02 -.523E-12 0.210E+02   -.801E+02 0.135E-13 -.211E+02   0.190E+00 0.000E+00 0.496E+00   -.718E-03 -.471E-12 -.463E+00
   -.595E+02 0.124E-11 -.532E+03   0.598E+02 -.388E-14 0.532E+03   -.219E+00 0.000E+00 0.681E+00   -.660E-01 -.577E-12 -.387E+00
   -.487E+02 -.100E+03 -.210E+03   0.490E+02 0.101E+03 0.209E+03   -.293E+00 -.227E+00 0.757E+00   0.235E-01 0.473E-01 -.454E+00
   -.487E+02 0.100E+03 -.210E+03   0.490E+02 -.101E+03 0.209E+03   -.293E+00 0.227E+00 0.757E+00   0.235E-01 -.473E-01 -.454E+00
   -.936E+01 -.665E-13 0.354E+03   0.101E+02 -.533E-14 -.356E+03   -.618E+00 0.000E+00 0.228E+01   -.909E-01 0.348E-12 -.518E+00
   0.505E+02 -.247E-11 0.792E+03   -.512E+02 -.195E-13 -.793E+03   0.775E+00 0.000E+00 0.168E+01   0.586E-01 0.881E-12 -.303E+00
   0.811E+01 -.899E+02 0.511E+03   -.849E+01 0.899E+02 -.512E+03   0.437E+00 0.370E+00 0.158E+01   -.470E-01 -.197E+00 -.413E+00
   0.811E+01 0.899E+02 0.511E+03   -.849E+01 -.899E+02 -.512E+03   0.437E+00 -.370E+00 0.158E+01   -.470E-01 0.197E+00 -.413E+00
   -.582E+02 -.217E+03 -.725E+03   0.618E+02 0.247E+03 0.747E+03   -.375E+01 -.308E+02 -.220E+02   0.470E-01 0.106E+00 -.308E+00
   -.582E+02 0.217E+03 -.725E+03   0.618E+02 -.247E+03 0.747E+03   -.375E+01 0.308E+02 -.220E+02   0.470E-01 -.106E+00 -.308E+00
   -.540E+02 0.237E+03 -.674E+03   0.567E+02 -.271E+03 0.692E+03   -.274E+01 0.337E+02 -.175E+02   -.429E-01 0.820E-01 -.316E+00
   -.540E+02 -.237E+03 -.674E+03   0.567E+02 0.271E+03 0.692E+03   -.274E+01 -.337E+02 -.175E+02   -.429E-01 -.820E-01 -.316E+00
   0.259E+03 -.279E+02 -.413E+03   -.299E+03 0.351E+02 0.406E+03   0.399E+02 -.715E+01 0.743E+01   -.935E-03 0.219E-01 -.378E+00
   0.259E+03 0.279E+02 -.413E+03   -.299E+03 -.351E+02 0.406E+03   0.399E+02 0.715E+01 0.743E+01   -.935E-03 -.219E-01 -.378E+00
   -.794E+02 -.177E+03 -.669E+03   0.963E+02 0.204E+03 0.687E+03   -.168E+02 -.267E+02 -.169E+02   0.149E-01 -.769E-02 -.333E+00
   -.794E+02 0.177E+03 -.669E+03   0.963E+02 -.204E+03 0.687E+03   -.168E+02 0.267E+02 -.169E+02   0.149E-01 0.769E-02 -.333E+00
   -.818E+02 0.181E+03 -.627E+03   0.981E+02 -.213E+03 0.640E+03   -.163E+02 0.319E+02 -.127E+02   0.147E+00 0.133E+00 -.450E+00
   -.818E+02 -.181E+03 -.627E+03   0.981E+02 0.213E+03 0.640E+03   -.163E+02 -.319E+02 -.127E+02   0.147E+00 -.133E+00 -.450E+00
   0.243E+03 0.209E+02 -.473E+03   -.281E+03 -.288E+02 0.470E+03   0.387E+02 0.778E+01 0.290E+01   0.145E-01 0.168E+00 -.438E+00
   0.243E+03 -.209E+02 -.473E+03   -.281E+03 0.288E+02 0.470E+03   0.387E+02 -.778E+01 0.290E+01   0.145E-01 -.168E+00 -.438E+00
   -.883E+02 -.364E+02 0.916E+02   0.107E+03 0.385E+02 -.141E+03   -.184E+02 -.203E+01 0.500E+02   0.577E-03 0.492E-01 -.387E+00
   -.883E+02 0.364E+02 0.916E+02   0.107E+03 -.385E+02 -.141E+03   -.184E+02 0.203E+01 0.500E+02   0.577E-03 -.492E-01 -.387E+00
   -.599E+02 0.735E-01 0.112E+03   0.732E+02 0.181E+01 -.162E+03   -.132E+02 -.196E+01 0.514E+02   0.519E-01 0.108E+00 -.409E+00
   -.599E+02 -.735E-01 0.112E+03   0.732E+02 -.181E+01 -.162E+03   -.132E+02 0.196E+01 0.514E+02   0.519E-01 -.108E+00 -.409E+00
   0.764E+02 0.418E-12 -.638E+03   -.500E+02 -.208E-13 0.650E+03   -.262E+02 0.000E+00 -.114E+02   -.165E+00 -.448E-13 -.689E+00
   0.528E+01 0.851E+02 -.169E+02   -.332E+01 -.476E+02 0.183E+02   -.186E+01 -.374E+02 -.967E+00   -.248E-01 0.883E-01 -.363E+00
   0.528E+01 -.851E+02 -.169E+02   -.332E+01 0.476E+02 0.183E+02   -.186E+01 0.374E+02 -.967E+00   -.248E-01 -.883E-01 -.363E+00
   -.100E+03 -.453E+02 -.818E+03   0.121E+03 0.325E+02 0.847E+03   -.208E+02 0.128E+02 -.291E+02   -.118E-01 0.578E-01 -.229E+00
   -.100E+03 0.453E+02 -.818E+03   0.121E+03 -.325E+02 0.847E+03   -.208E+02 -.128E+02 -.291E+02   -.118E-01 -.578E-01 -.229E+00
   -.744E+02 0.208E+02 -.783E+03   0.782E+02 0.813E+00 0.813E+03   -.395E+01 -.218E+02 -.292E+02   -.780E-03 0.896E-01 -.223E+00
   -.744E+02 -.208E+02 -.783E+03   0.782E+02 -.813E+00 0.813E+03   -.395E+01 0.218E+02 -.292E+02   -.780E-03 -.896E-01 -.223E+00
   0.194E+02 0.451E+02 0.361E+02   -.441E+02 -.272E+02 -.558E+02   0.248E+02 -.179E+02 0.200E+02   -.315E-03 0.854E-01 -.380E+00
   0.194E+02 -.451E+02 0.361E+02   -.441E+02 0.272E+02 -.558E+02   0.248E+02 0.179E+02 0.200E+02   -.315E-03 -.854E-01 -.380E+00
   -.915E+01 0.103E-11 0.619E+03   -.217E+02 0.532E-14 -.654E+03   0.306E+02 0.000E+00 0.353E+02   0.688E-01 -.125E-11 -.244E+00
   0.716E+02 -.232E+03 0.983E+03   -.894E+02 0.272E+03 -.101E+04   0.175E+02 -.390E+02 0.248E+02   0.175E+00 -.437E+00 0.311E-01
   0.716E+02 0.232E+03 0.983E+03   -.894E+02 -.272E+03 -.101E+04   0.175E+02 0.390E+02 0.248E+02   0.175E+00 0.437E+00 0.311E-01
   0.893E+02 0.297E+03 0.847E+03   -.110E+03 -.341E+03 -.853E+03   0.210E+02 0.445E+02 0.599E+01   -.137E+00 -.186E+00 -.585E-01
   0.893E+02 -.297E+03 0.847E+03   -.110E+03 0.341E+03 -.853E+03   0.210E+02 -.445E+02 0.599E+01   -.137E+00 0.186E+00 -.585E-01
   -.245E+03 -.835E+01 0.984E+03   0.289E+03 0.811E+01 -.101E+04   -.437E+02 0.372E+00 0.236E+02   0.156E+00 -.172E+00 -.331E-01
   -.245E+03 0.835E+01 0.984E+03   0.289E+03 -.811E+01 -.101E+04   -.437E+02 -.372E+00 0.236E+02   0.156E+00 0.172E+00 -.331E-01
   0.182E+03 -.171E+03 0.988E+03   -.209E+03 0.205E+03 -.101E+04   0.268E+02 -.332E+02 0.262E+02   -.676E-01 -.125E+00 -.255E-01
   0.182E+03 0.171E+03 0.988E+03   -.209E+03 -.205E+03 -.101E+04   0.268E+02 0.332E+02 0.262E+02   -.676E-01 0.125E+00 -.255E-01
   0.682E+02 0.227E+03 0.101E+04   -.793E+02 -.265E+03 -.104E+04   0.110E+02 0.380E+02 0.290E+02   0.124E+00 0.152E+00 0.106E+00
   0.682E+02 -.227E+03 0.101E+04   -.793E+02 0.265E+03 -.104E+04   0.110E+02 -.380E+02 0.290E+02   0.124E+00 -.152E+00 0.106E+00
   -.242E+03 0.293E+02 0.812E+03   0.284E+03 -.258E+02 -.821E+03   -.418E+02 -.344E+01 0.100E+02   -.422E+00 -.131E+00 -.190E+00
   -.242E+03 -.293E+02 0.812E+03   0.284E+03 0.258E+02 -.821E+03   -.418E+02 0.344E+01 0.100E+02   -.422E+00 0.131E+00 -.190E+00
   -.236E+01 -.110E+03 0.296E+03   0.685E+01 0.126E+03 -.266E+03   -.442E+01 -.154E+02 -.295E+02   -.469E-02 -.106E+00 -.203E+00
   -.236E+01 0.110E+03 0.296E+03   0.685E+01 -.126E+03 -.266E+03   -.442E+01 0.154E+02 -.295E+02   -.469E-02 0.106E+00 -.203E+00
   0.111E+03 0.638E+02 0.296E+03   -.125E+03 -.669E+02 -.259E+03   0.142E+02 0.315E+01 -.357E+02   0.160E+00 -.780E-01 -.728E+00
   0.111E+03 -.638E+02 0.296E+03   -.125E+03 0.669E+02 -.259E+03   0.142E+02 -.315E+01 -.357E+02   0.160E+00 0.780E-01 -.728E+00
   0.432E+01 -.251E-11 -.897E+03   -.352E+02 0.215E-13 0.877E+03   0.305E+02 0.000E+00 0.193E+02   0.365E+00 0.129E-12 -.120E+00
   0.641E+02 -.106E-12 -.721E+03   -.449E+02 -.145E-13 0.702E+03   -.190E+02 0.000E+00 0.199E+02   -.443E-01 -.705E-12 -.381E+00
   -.124E+02 -.317E-11 -.885E+03   -.185E+02 -.113E-13 0.865E+03   0.307E+02 0.000E+00 0.204E+02   0.473E-01 -.506E-12 -.972E-01
   -.198E+02 0.457E+02 0.392E+03   0.215E+01 -.188E+02 -.402E+03   0.175E+02 -.266E+02 0.108E+02   0.537E-01 -.737E-01 -.359E+00
   -.198E+02 -.457E+02 0.392E+03   0.215E+01 0.188E+02 -.402E+03   0.175E+02 0.266E+02 0.108E+02   0.537E-01 0.737E-01 -.359E+00
   0.459E+01 0.210E+02 -.885E+03   0.156E+02 -.516E+02 0.879E+03   -.204E+02 0.308E+02 0.635E+01   0.295E-02 -.102E+00 -.742E-01
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 -----------------------------------------------------------------------------------------------
   -.857E+01 0.108E-09 -.269E+03   0.426E-13 0.663E-13 -.126E-11   0.803E+01 0.000E+00 0.297E+03   0.546E+00 0.252E-11 -.281E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.83065      8.02780      2.08448         0.084799      0.000000     -0.243556
      4.98459      8.02780      5.25025        -0.115311      0.000000      0.086990
      5.42920     12.93435      4.64262        -0.029333      0.043737     -0.093022
      5.42920      3.12125      4.64262        -0.029333     -0.043737     -0.093022
      0.36912      0.00000      5.10192        -0.030323      0.000000      0.100885
      3.67317      0.00000      2.22709        -0.047127      0.000000     -0.211577
      2.73327      5.18394      2.37803        -0.005681     -0.007847     -0.183123
      2.73327     10.87166      2.37803        -0.005681      0.007847     -0.183123
      9.06859     11.87283      3.59012        -0.009360      0.122638     -0.117533
      9.06859      4.18277      3.59012        -0.009360     -0.122638     -0.117533
      1.11707     11.74446      8.53418         0.147433     -0.075063      0.186434
      1.11707      4.31114      8.53418         0.147433      0.075063      0.186434
      8.22313      0.00000      8.91125         0.154798      0.000000     -0.037858
      3.35461      8.02780      8.95843        -0.100048      0.000000     -0.095001
      6.03733     12.46289      8.49171        -0.070622     -0.129502      0.060342
      6.03733      3.59271      8.49171        -0.070622      0.129502      0.060342
      8.52182     13.39302      7.10241         0.002005      0.122772      0.062240
      8.52182      2.66258      7.10241         0.002005     -0.122772      0.062240
      3.73650     10.76094      7.21863        -0.010143     -0.259485      0.017195
      3.73650      5.29466      7.21863        -0.010143      0.259485      0.017195
      9.40243      5.35025      0.86579        -0.108078     -0.283632     -0.432405
      9.40243     10.70535      0.86579        -0.108078      0.283632     -0.432405
      4.67595      2.86284      1.04259         0.094096     -0.055334      0.122702
      4.67595     13.19276      1.04259         0.094096      0.055334      0.122702
      1.60441      8.02780      5.20395         0.096688      0.000000     -0.065775
      7.86571      8.02780      7.61774        -0.016852      0.000000      0.085640
      2.76920     14.15759      6.11970         0.033909     -0.021167     -0.095989
      2.76920      1.89801      6.11970         0.033909      0.021167     -0.095989
      6.82821      0.00000      3.99964         0.038935      0.000000      0.070190
      0.55036      0.00000      2.21973         0.021563      0.000000     -0.003384
      5.67274      6.04029      3.13365         0.021288      0.063298      0.102418
      5.67274     10.01531      3.13365         0.021288     -0.063298      0.102418
      4.25621     11.89674      8.06246        -0.100427      0.014945     -0.089520
      4.25621      4.15886      8.06246        -0.100427     -0.014945     -0.089520
      8.96022     12.16706      7.86760        -0.093373     -0.131559     -0.081146
      8.96022      3.88854      7.86760        -0.093373      0.131559     -0.081146
      7.03026     13.41022      7.17039        -0.144300      0.113488     -0.177139
      7.03026      2.64538      7.17039        -0.144300     -0.113488     -0.177139
      9.01526     14.57045      7.92508         0.101478     -0.033797     -0.096871
      9.01526      1.48515      7.92508         0.101478      0.033797     -0.096871
      4.23566      9.48239      7.85797         0.149546      0.155467     -0.004270
      4.23566      6.57321      7.85797         0.149546     -0.155467     -0.004270
      2.25155     10.76935      7.36932        -0.110713      0.062039     -0.070626
      2.25155      5.28625      7.36932        -0.110713     -0.062039     -0.070626
      9.02007     13.45824      5.75762         0.005688      0.043579      0.165772
      9.02007      2.59736      5.75762         0.005688     -0.043579      0.165772
      4.12482     10.83069      5.83001         0.081382      0.006158      0.274321
      4.12482      5.22491      5.83001         0.081382     -0.006158      0.274321
      1.54931      8.02780      8.10008         0.038425      0.000000     -0.056992
      7.66941     10.93530      5.01733         0.068971      0.133184      0.065234
      7.66941      5.12030      5.01733         0.068971     -0.133184      0.065234
      1.89694     13.56444      8.80001        -0.343424     -0.022157      0.104222
      1.89694      2.49116      8.80001        -0.343424      0.022157      0.104222
      6.68930     10.61019      8.77461        -0.171726     -0.078200     -0.111098
      6.68930      5.44541      8.77461        -0.171726      0.078200     -0.111098
      0.79309     10.96515      4.95207         0.092383      0.128162     -0.077307
      0.79309      5.09045      4.95207         0.092383     -0.128162     -0.077307
      2.89419      8.02780      2.32914        -0.099039      0.000000     -0.081871
      4.10908      4.06259      0.40725        -0.006370      0.176278      0.035700
      4.10908     11.99301      0.40725        -0.006370     -0.176278      0.035700
      8.78521      4.01102      0.79980         0.120919     -0.055985      0.078317
      8.78521     12.04458      0.79980         0.120919      0.055985      0.078317
      1.15224      5.33866      0.28620         0.129269     -0.037790      0.245131
      1.15224     10.71694      0.28620         0.129269      0.037790      0.245131
      8.58956      6.37485      0.21179        -0.281309      0.172532      0.101400
      8.58956      9.68075      0.21179        -0.281309     -0.172532      0.101400
      4.31219      1.65383      0.27569         0.035565     -0.009828      0.092833
      4.31219     14.40177      0.27569         0.035565      0.009828      0.092833
      6.17647      2.97992      1.07107        -0.052615     -0.095155      0.137432
      6.17647     13.07568      1.07107        -0.052615      0.095155      0.137432
      9.50114      5.68347      2.39507         0.051466      0.162851      0.021705
      9.50114     10.37213      2.39507         0.051466     -0.162851      0.021705
      4.16827      2.73483      2.48090         0.047441     -0.037070     -0.242914
      4.16827     13.32077      2.48090         0.047441      0.037070     -0.242914
      5.12203      8.02780     10.07743         0.090361      0.000000      0.123768
      6.33651      0.00000      8.74141         0.196932      0.000000      0.016374
      0.33234      0.00000     10.16628        -0.127797      0.000000      0.129285
      0.95863      2.74489      3.37765        -0.111056      0.335512      0.039946
      0.95863     13.31071      3.37765        -0.111056     -0.335512      0.039946
      5.84744     13.31711     10.29936        -0.153290      0.145680      0.034199
      5.84744      2.73849     10.29936        -0.153290     -0.145680      0.034199
      0.77429     10.66996     10.17406        -0.199686      0.331802     -0.075313
      0.77429      5.38564     10.17406        -0.199686     -0.331802     -0.075313
      7.59272      2.90619      3.15123         0.017083      0.005025      0.067751
      7.59272     13.14941      3.15123         0.017083     -0.005025      0.067751
      5.39157      0.00000      6.30972        -0.095327      0.000000      0.363204
      1.49180      8.02780      7.06735         0.014945      0.000000      0.253419
      0.63276      8.02780      8.43832        -0.118492      0.000000     -0.109154
      6.95574     10.51244      4.42124        -0.099904     -0.093048     -0.117217
      6.95574      5.54316      4.42124        -0.099904      0.093048     -0.117217
      8.09440     10.21957      5.52230         0.030713     -0.038524     -0.085317
      8.09440      5.83603      5.52230         0.030713      0.038524     -0.085317
      2.35342     13.72182      7.88063         0.181624      0.249492     -0.076847
      2.35342      2.33378      7.88063         0.181624     -0.249492     -0.076847
      1.07457     14.10559      8.68172         0.085356      0.113958      0.026414
      1.07457      1.95001      8.68172         0.085356     -0.113958      0.026414
      7.40967     10.25019      8.20878         0.167829     -0.211357      0.057489
      7.40967      5.80541      8.20878         0.167829      0.211357      0.057489
      5.92841     10.01205      8.54554        -0.014615     -0.035127      0.116935
      5.92841      6.04355      8.54554        -0.014615      0.035127      0.116935
      0.96710      9.99534      4.88333         0.057474     -0.137120     -0.030453
      0.96710      6.06026      4.88333         0.057474      0.137120     -0.030453
      1.39490     11.28247      5.64499         0.075538      0.031999      0.017858
      1.39490      4.77313      5.64499         0.075538     -0.031999      0.017858
      2.67816      8.02780      3.28314         0.047916      0.000000     -0.013653
      3.86529      8.02780      2.24994         0.162849      0.000000      0.085228
      5.19935      8.02780     11.04752        -0.022839      0.000000      0.012062
      6.02590      8.02780      9.68739         0.070976      0.000000     -0.072841
      5.77016      0.00000      7.25185         0.038054      0.000000      0.227081
      0.40654      0.00000     11.13687        -0.180918      0.000000      0.186388
      5.56509      0.00000      9.31755        -0.251235      0.000000      0.260905
      1.25629      0.00000      9.84146         0.119279      0.000000     -0.181331
      1.63437      2.61652      4.06948         0.090317     -0.071473     -0.048167
      1.63437     13.43908      4.06948         0.090317      0.071473     -0.048167
      0.90320      1.89927      2.83993        -0.036224     -0.015709     -0.078260
      0.90320     14.15633      2.83993        -0.036224      0.015709     -0.078260
      4.92439     13.39410     10.62079        -0.051396     -0.116283      0.077473
      4.92439      2.66150     10.62079        -0.051396      0.116283      0.077473
      6.22968     14.21907     10.43373         0.132827      0.085858     -0.083021
      6.22968      1.83653     10.43373         0.132827     -0.085858     -0.083021
      9.44827     10.46350     10.39620        -0.152746     -0.082841      0.123031
      9.44827      5.59210     10.39620        -0.152746      0.082841      0.123031
      1.29510      9.84382     10.34713         0.315878     -0.450669      0.100852
      1.29510      6.21178     10.34713         0.315878      0.450669      0.100852
      7.83254      1.96121      3.18073         0.007803     -0.005666     -0.067032
      7.83254     14.09439      3.18073         0.007803      0.005666     -0.067032
      7.00538      2.98933      2.28033         0.099088      0.077784     -0.248802
      7.00538     13.06627      2.28033         0.099088     -0.077784     -0.248802
      6.06094      0.00000      5.33178        -0.107966      0.000000     -0.186993
      4.40759      0.00000      6.28882        -0.039204      0.000000     -0.145344
 -----------------------------------------------------------------------------------
    total drift:                                0.002974      0.000000      0.012256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -662.6468677881 eV

  energy  without entropy=     -662.5675808140  energy(sigma->0) =     -662.60722430
 
 d Force = 0.1079342E+00[ 0.632E-01, 0.153E+00]  d Energy = 0.1100205E+00-0.209E-02
 d Force = 0.3073333E+03[ 0.308E+03, 0.306E+03]  d Ewald  = 0.3073342E+03-0.871E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.110020  1 .order   -0.107934   -0.152686   -0.063183
  (g-gl).g = 0.643E+00      g.g   = 0.631E+00  gl.gl    = 0.471E+00
 g(Force)  = 0.631E+00   g(Stress)= 0.000E+00 ortho     =-0.590E-02
 gamma     =   1.36631
 trial     =   0.24526
 opt step  =   0.41839  (harmonic =   0.41839) maximal distance =0.06674138
 next E    =  -662.667083   (d E  =  -0.13024)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4877395E-01  (-0.4386560E+01)
 number of electron     559.9999922 magnetization 
 augmentation part       34.5722918 magnetization 

  free energy =  -0.653522987814E+03  energy without entropy=  -0.653447584303E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3127654E+00  (-0.3166139E+00)
 number of electron     559.9999923 magnetization 
 augmentation part       34.2610122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1177
  0.1177

  free energy =  -0.653835753192E+03  energy without entropy=  -0.653794942348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1711168E+00  (-0.4592556E+00)
 number of electron     559.9999921 magnetization 
 augmentation part       34.7156350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4514
  0.8271  0.0756

  free energy =  -0.653664636353E+03  energy without entropy=  -0.653608287408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1247326E+00  (-0.2315134E+00)
 number of electron     559.9999926 magnetization 
 augmentation part       34.2885790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3551
  0.9108  0.0773  0.0773

  free energy =  -0.653789368910E+03  energy without entropy=  -0.653744966661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1678844E+00  (-0.1336962E+00)
 number of electron     559.9999922 magnetization 
 augmentation part       34.5923489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4561
  0.8366  0.8366  0.0755  0.0755

  free energy =  -0.653621484552E+03  energy without entropy=  -0.653557774089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2175710E-02  (-0.1042846E-01)
 number of electron     559.9999922 magnetization 
 augmentation part       34.6264307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6527
  1.7529  0.9931  0.3652  0.0761  0.0761

  free energy =  -0.653619308842E+03  energy without entropy=  -0.653548488426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5018294E-03  (-0.1343086E-01)
 number of electron     559.9999922 magnetization 
 augmentation part       34.4953112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7152
  2.0911  1.0230  0.6901  0.3346  0.0762  0.0762

  free energy =  -0.653619810671E+03  energy without entropy=  -0.653542196707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.4462789E-02  (-0.3080889E-02)
 number of electron     559.9999923 magnetization 
 augmentation part       34.5263415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7356
  2.2084  0.9529  0.9529  0.5633  0.3193  0.0761  0.0761

  free energy =  -0.653615347882E+03  energy without entropy=  -0.653533876108E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.4046126E-03  (-0.2335752E-03)
 number of electron     559.9999923 magnetization 
 augmentation part       34.5263415 magnetization 

  free energy =  -0.653614943269E+03  energy without entropy=  -0.653536184611E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3561       2 -39.3972       3 -38.6178       4 -38.6178       5 -39.3337
       6 -37.5718       7 -37.4048       8 -37.4048       9 -42.4540      10 -42.4540
      11 -45.0778      12 -45.0778      13 -45.1426      14 -44.8627      15 -45.2679
      16 -45.2679      17-100.5527      18-100.5527      19-100.3299      20-100.3299
      21 -96.3411      22 -96.3411      23 -96.2683      24 -96.2683      25 -97.7687
      26 -98.0121      27 -97.6482      28 -97.6482      29 -97.8289      30 -96.0341
      31 -96.2235      32 -96.2235      33 -80.1604      34 -80.1604      35 -80.3700
      36 -80.3700      37 -80.3517      38 -80.3517      39 -80.3805      40 -80.3805
      41 -80.0850      42 -80.0850      43 -80.1651      44 -80.1651      45 -79.6241
      46 -79.6241      47 -79.4081      48 -79.4081      49 -79.9924      50 -78.9020
      51 -78.9020      52 -80.5254      53 -80.5254      54 -81.0769      55 -81.0769
      56 -79.1929      57 -79.1929      58 -77.5898      59 -76.0503      60 -76.0503
      61 -76.1562      62 -76.1562      63 -76.1624      64 -76.1624      65 -76.1601
      66 -76.1601      67 -76.0332      68 -76.0332      69 -76.3680      70 -76.3680
      71 -76.5094      72 -76.5094      73 -76.0869      74 -76.0869      75 -81.3859
      76 -79.2642      77 -82.0877      78 -78.5742      79 -78.5742      80 -82.1323
      81 -82.1323      82 -81.7423      83 -81.7423      84 -77.8796      85 -77.8796
      86 -80.3281      87 -42.4546      88 -43.7901      89 -41.6069      90 -41.6069
      91 -43.0246      92 -43.0246      93 -42.8973      94 -42.8973      95 -44.2504
      96 -44.2504      97 -44.3518      98 -44.3518      99 -44.3534     100 -44.3534
     101 -42.5381     102 -42.5381     103 -43.1932     104 -43.1932     105 -41.6426
     106 -41.5535     107 -45.1137     108 -44.8312     109 -42.9950     110 -45.6772
     111 -44.0372     112 -45.6709     113 -42.5036     114 -42.5036     115 -41.4841
     116 -41.4841     117 -45.7163     118 -45.7163     119 -45.3886     120 -45.3886
     121 -45.4351     122 -45.4351     123 -44.7321     124 -44.7321     125 -41.9249
     126 -41.9249     127 -39.9218     128 -39.9218     129 -41.4321     130 -43.5964
 
 
 
 E-fermi :  -2.1857     XC(G=0):  -4.1934     alpha+bet : -3.1975

 Fermi energy:        -2.1857106368

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1237      2.00000
      2     -32.0682      2.00000
      3     -31.3671      2.00000
      4     -31.3671      2.00000
      5     -30.3127      2.00000
      6     -30.1509      2.00000
      7     -30.1504      2.00000
      8     -30.0981      2.00000
      9     -29.0130      2.00000
     10     -29.0073      2.00000
     11     -28.7933      2.00000
     12     -28.7875      2.00000
     13     -26.7211      2.00000
     14     -26.7188      2.00000
     15     -26.6880      2.00000
     16     -26.3117      2.00000
     17     -26.3104      2.00000
     18     -25.9755      2.00000
     19     -25.7326      2.00000
     20     -25.7194      2.00000
     21     -25.1954      2.00000
     22     -25.1938      2.00000
     23     -24.9621      2.00000
     24     -24.8908      2.00000
     25     -24.8843      2.00000
     26     -24.8673      2.00000
     27     -24.8662      2.00000
     28     -24.8169      2.00000
     29     -24.8078      2.00000
     30     -24.7442      2.00000
     31     -24.7410      2.00000
     32     -24.7285      2.00000
     33     -24.7152      2.00000
     34     -24.7037      2.00000
     35     -24.6683      2.00000
     36     -24.6185      2.00000
     37     -24.5900      2.00000
     38     -24.5000      2.00000
     39     -24.4241      2.00000
     40     -24.4103      2.00000
     41     -23.9242      2.00000
     42     -23.9205      2.00000
     43     -23.4878      2.00000
     44     -23.4873      2.00000
     45     -23.2323      2.00000
     46     -23.1649      2.00000
     47     -23.1613      2.00000
     48     -22.4813      2.00000
     49     -22.4782      2.00000
     50     -22.3419      2.00000
     51     -20.8224      2.00000
     52     -20.8116      2.00000
     53     -20.6851      2.00000
     54     -20.6845      2.00000
     55     -20.6099      2.00000
     56     -20.6098      2.00000
     57     -20.5775      2.00000
     58     -20.5725      2.00000
     59     -20.5393      2.00000
     60     -20.5391      2.00000
     61     -20.4404      2.00000
     62     -20.4392      2.00000
     63     -17.7774      2.00000
     64     -17.4484      2.00000
     65     -17.4411      2.00000
     66     -17.3153      2.00000
     67     -17.2400      2.00000
     68     -16.1090      2.00000
     69     -16.0550      2.00000
     70     -15.9815      2.00000
     71     -15.6887      2.00000
     72     -15.6107      2.00000
     73     -15.5814      2.00000
     74     -15.4606      2.00000
     75     -15.4490      2.00000
     76     -15.2475      2.00000
     77     -15.0608      2.00000
     78     -14.9832      2.00000
     79     -14.9735      2.00000
     80     -14.9483      2.00000
     81     -14.8927      2.00000
     82     -14.8893      2.00000
     83     -14.8359      2.00000
     84     -14.7411      2.00000
     85     -14.7009      2.00000
     86     -14.5691      2.00000
     87     -14.4094      2.00000
     88     -14.3439      2.00000
     89     -14.3351      2.00000
     90     -14.0815      2.00000
     91     -14.0678      2.00000
     92     -13.9294      2.00000
     93     -13.8553      2.00000
     94     -13.8400      2.00000
     95     -13.7855      2.00000
     96     -13.7150      2.00000
     97     -13.7078      2.00000
     98     -13.6956      2.00000
     99     -13.6887      2.00000
    100     -13.6622      2.00000
    101     -13.6438      2.00000
    102     -13.6297      2.00000
    103     -13.5911      2.00000
    104     -13.5736      2.00000
    105     -13.2859      2.00000
    106     -13.2367      2.00000
    107     -12.9517      2.00000
    108     -12.8224      2.00000
    109     -12.7630      2.00000
    110     -12.6898      2.00000
    111     -12.5713      2.00000
    112     -12.5401      2.00000
    113     -12.5014      2.00000
    114     -12.4366      2.00000
    115     -12.4006      2.00000
    116     -12.2864      2.00000
    117     -12.2684      2.00000
    118     -12.1495      2.00000
    119     -12.0897      2.00000
    120     -11.8806      2.00000
    121     -11.8005      2.00000
    122     -11.7380      2.00000
    123     -11.7096      2.00000
    124     -11.6171      2.00000
    125     -11.5344      2.00000
    126     -11.5044      2.00000
    127     -11.4119      2.00000
    128     -11.4094      2.00000
    129     -11.3539      2.00000
    130     -11.3516      2.00000
    131     -11.2088      2.00000
    132     -11.1969      2.00000
    133     -11.1168      2.00000
    134     -10.9807      2.00000
    135     -10.9214      2.00000
    136     -10.8304      2.00000
    137     -10.7790      2.00000
    138     -10.7438      2.00000
    139     -10.7396      2.00000
    140     -10.6791      2.00000
    141     -10.3503      2.00000
    142     -10.3108      2.00000
    143     -10.2994      2.00000
    144     -10.1919      2.00000
    145     -10.1829      2.00000
    146     -10.0308      2.00000
    147      -9.7175      2.00000
    148      -9.7152      2.00000
    149      -9.5996      2.00000
    150      -9.5990      2.00000
    151      -9.3859      2.00000
    152      -9.2921      2.00000
    153      -9.2083      2.00000
    154      -9.1549      2.00000
    155      -9.0954      2.00000
    156      -9.0512      2.00000
    157      -9.0067      2.00000
    158      -8.9934      2.00000
    159      -8.9383      2.00000
    160      -8.9051      2.00000
    161      -8.8664      2.00000
    162      -8.7955      2.00000
    163      -8.7053      2.00000
    164      -8.6571      2.00000
    165      -8.6387      2.00000
    166      -8.6232      2.00000
    167      -8.5807      2.00000
    168      -8.4965      2.00000
    169      -8.4798      2.00000
    170      -8.4772      2.00000
    171      -8.4308      2.00000
    172      -8.3658      2.00000
    173      -8.3623      2.00000
    174      -8.3465      2.00000
    175      -8.2885      2.00000
    176      -8.2629      2.00000
    177      -8.2346      2.00000
    178      -8.1880      2.00000
    179      -8.1860      2.00000
    180      -8.1001      2.00000
    181      -8.0765      2.00000
    182      -8.0106      2.00000
    183      -7.9919      2.00000
    184      -7.9197      2.00000
    185      -7.8656      2.00000
    186      -7.7923      2.00000
    187      -7.7665      2.00000
    188      -7.7222      2.00000
    189      -7.5896      2.00000
    190      -7.5619      2.00000
    191      -7.4727      2.00000
    192      -7.4297      2.00000
    193      -7.4146      2.00000
    194      -7.3894      2.00000
    195      -7.3600      2.00000
    196      -7.3110      2.00000
    197      -7.2757      2.00000
    198      -7.2560      2.00000
    199      -7.1513      2.00000
    200      -7.1440      2.00000
    201      -7.0386      2.00000
    202      -6.9739      2.00000
    203      -6.8715      2.00000
    204      -6.8057      2.00000
    205      -6.5940      2.00000
    206      -6.5818      2.00000
    207      -6.5669      2.00000
    208      -6.5572      2.00000
    209      -6.5254      2.00000
    210      -6.4987      2.00000
    211      -6.4357      2.00000
    212      -6.3952      2.00000
    213      -6.3692      2.00000
    214      -6.3231      2.00000
    215      -6.3076      2.00000
    216      -6.3011      2.00000
    217      -6.1893      2.00000
    218      -6.0831      2.00000
    219      -5.9170      2.00000
    220      -5.8471      2.00000
    221      -5.7734      2.00000
    222      -5.7396      2.00000
    223      -5.7130      2.00000
    224      -5.6833      2.00000
    225      -5.6764      2.00000
    226      -5.6120      2.00000
    227      -5.5810      2.00000
    228      -5.5638      2.00000
    229      -5.5412      2.00000
    230      -5.5065      2.00000
    231      -5.4476      2.00000
    232      -5.4214      2.00000
    233      -5.4116      2.00000
    234      -5.3081      2.00000
    235      -5.3028      2.00000
    236      -5.2838      2.00000
    237      -5.1846      2.00000
    238      -5.0169      2.00000
    239      -4.9100      2.00000
    240      -4.8458      2.00000
    241      -4.7745      2.00000
    242      -4.7208      2.00000
    243      -4.6814      2.00000
    244      -4.6185      2.00000
    245      -4.6135      2.00000
    246      -4.5922      2.00000
    247      -4.5368      2.00000
    248      -4.4734      2.00000
    249      -4.3805      2.00000
    250      -4.3744      2.00000
    251      -4.3512      2.00000
    252      -4.3148      2.00000
    253      -4.2587      2.00000
    254      -4.2516      2.00000
    255      -4.2480      2.00000
    256      -4.2167      2.00000
    257      -4.1980      2.00000
    258      -4.1637      2.00000
    259      -4.0524      2.00000
    260      -4.0387      2.00000
    261      -3.9947      2.00000
    262      -3.9893      2.00000
    263      -3.9563      2.00000
    264      -3.8592      2.00000
    265      -3.8559      2.00000
    266      -3.7297      2.00000
    267      -3.6980      2.00000
    268      -3.6659      2.00000
    269      -2.6763      2.00000
    270      -2.6626      2.00000
    271      -2.5881      2.00000
    272      -2.5814      2.00000
    273      -2.5219      2.00000
    274      -2.5208      2.00000
    275      -2.4281      2.00000
    276      -2.4059      2.00000
    277      -2.3917      2.00000
    278      -2.3280      1.99994
    279      -2.2733      1.98673
    280      -2.1842      0.96669
    281      -2.1737      0.73395
    282      -2.1421      0.21703
    283      -1.2150      0.00000
    284      -0.6724      0.00000
    285      -0.4458      0.00000
    286      -0.3888      0.00000
    287      -0.3701      0.00000
    288      -0.1118      0.00000
    289       0.1105      0.00000
    290       0.4711      0.00000
    291       0.4749      0.00000
    292       0.6167      0.00000
    293       0.8781      0.00000
    294       1.1317      0.00000
    295       1.1973      0.00000
    296       1.2211      0.00000
    297       1.3746      0.00000
    298       1.3942      0.00000
    299       1.5441      0.00000
    300       1.6653      0.00000
    301       1.7195      0.00000
    302       1.7699      0.00000
    303       1.8188      0.00000
    304       1.8537      0.00000
    305       1.8913      0.00000
    306       1.9596      0.00000
    307       2.1031      0.00000
    308       2.1381      0.00000
    309       2.1502      0.00000
    310       2.2495      0.00000
    311       2.2777      0.00000
    312       2.3295      0.00000
    313       2.3554      0.00000
    314       2.4015      0.00000
    315       2.4778      0.00000
    316       2.5464      0.00000
    317       2.5606      0.00000
    318       2.6460      0.00000
    319       2.6594      0.00000
    320       2.7199      0.00000
    321       2.7499      0.00000
    322       2.8051      0.00000
    323       2.8257      0.00000
    324       2.8702      0.00000
    325       2.8911      0.00000
    326       2.9447      0.00000
    327       2.9836      0.00000
    328       3.0140      0.00000
    329       3.0392      0.00000
    330       3.0569      0.00000
    331       3.0947      0.00000
    332       3.1241      0.00000
    333       3.1822      0.00000
    334       3.1856      0.00000
    335       3.2441      0.00000
    336       3.2906      0.00000
    337       3.3610      0.00000
    338       3.3780      0.00000
    339       3.3851      0.00000
    340       3.4209      0.00000
    341       3.5102      0.00000
    342       3.5212      0.00000
    343       3.5838      0.00000
    344       3.6015      0.00000
    345       3.6805      0.00000
    346       3.6986      0.00000
    347       3.7559      0.00000
    348       3.7672      0.00000
    349       3.8251      0.00000
    350       3.8610      0.00000
    351       3.9499      0.00000
    352       4.0262      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1237      2.00000
      2     -32.0682      2.00000
      3     -31.3671      2.00000
      4     -31.3671      2.00000
      5     -30.3127      2.00000
      6     -30.1509      2.00000
      7     -30.1504      2.00000
      8     -30.0981      2.00000
      9     -29.0128      2.00000
     10     -29.0071      2.00000
     11     -28.7935      2.00000
     12     -28.7877      2.00000
     13     -26.7211      2.00000
     14     -26.7188      2.00000
     15     -26.6880      2.00000
     16     -26.3117      2.00000
     17     -26.3105      2.00000
     18     -25.9755      2.00000
     19     -25.7327      2.00000
     20     -25.7195      2.00000
     21     -25.1966      2.00000
     22     -25.1947      2.00000
     23     -24.9604      2.00000
     24     -24.8879      2.00000
     25     -24.8829      2.00000
     26     -24.8674      2.00000
     27     -24.8663      2.00000
     28     -24.8128      2.00000
     29     -24.8049      2.00000
     30     -24.7440      2.00000
     31     -24.7409      2.00000
     32     -24.7315      2.00000
     33     -24.7183      2.00000
     34     -24.7060      2.00000
     35     -24.6694      2.00000
     36     -24.6192      2.00000
     37     -24.5909      2.00000
     38     -24.5003      2.00000
     39     -24.4239      2.00000
     40     -24.4100      2.00000
     41     -23.9241      2.00000
     42     -23.9204      2.00000
     43     -23.4878      2.00000
     44     -23.4874      2.00000
     45     -23.2324      2.00000
     46     -23.1651      2.00000
     47     -23.1616      2.00000
     48     -22.4809      2.00000
     49     -22.4778      2.00000
     50     -22.3419      2.00000
     51     -20.8222      2.00000
     52     -20.8114      2.00000
     53     -20.6842      2.00000
     54     -20.6839      2.00000
     55     -20.6130      2.00000
     56     -20.6127      2.00000
     57     -20.5759      2.00000
     58     -20.5708      2.00000
     59     -20.5395      2.00000
     60     -20.5391      2.00000
     61     -20.4399      2.00000
     62     -20.4387      2.00000
     63     -17.7760      2.00000
     64     -17.4521      2.00000
     65     -17.4374      2.00000
     66     -17.3175      2.00000
     67     -17.2398      2.00000
     68     -16.1089      2.00000
     69     -16.0548      2.00000
     70     -15.9811      2.00000
     71     -15.6887      2.00000
     72     -15.6114      2.00000
     73     -15.5801      2.00000
     74     -15.4604      2.00000
     75     -15.4489      2.00000
     76     -15.2477      2.00000
     77     -15.0483      2.00000
     78     -14.9837      2.00000
     79     -14.9738      2.00000
     80     -14.9538      2.00000
     81     -14.8922      2.00000
     82     -14.8888      2.00000
     83     -14.8368      2.00000
     84     -14.7366      2.00000
     85     -14.7033      2.00000
     86     -14.5771      2.00000
     87     -14.4074      2.00000
     88     -14.3472      2.00000
     89     -14.3387      2.00000
     90     -14.0846      2.00000
     91     -14.0721      2.00000
     92     -13.9299      2.00000
     93     -13.8555      2.00000
     94     -13.8401      2.00000
     95     -13.7854      2.00000
     96     -13.7181      2.00000
     97     -13.7056      2.00000
     98     -13.6940      2.00000
     99     -13.6921      2.00000
    100     -13.6632      2.00000
    101     -13.6452      2.00000
    102     -13.6334      2.00000
    103     -13.5835      2.00000
    104     -13.5732      2.00000
    105     -13.2747      2.00000
    106     -13.2284      2.00000
    107     -12.9344      2.00000
    108     -12.8513      2.00000
    109     -12.7599      2.00000
    110     -12.6694      2.00000
    111     -12.5683      2.00000
    112     -12.5440      2.00000
    113     -12.4585      2.00000
    114     -12.4441      2.00000
    115     -12.3609      2.00000
    116     -12.3425      2.00000
    117     -12.3342      2.00000
    118     -12.1279      2.00000
    119     -12.0881      2.00000
    120     -11.8869      2.00000
    121     -11.8079      2.00000
    122     -11.7461      2.00000
    123     -11.7137      2.00000
    124     -11.6107      2.00000
    125     -11.5289      2.00000
    126     -11.4993      2.00000
    127     -11.4092      2.00000
    128     -11.4021      2.00000
    129     -11.3555      2.00000
    130     -11.3531      2.00000
    131     -11.2134      2.00000
    132     -11.1987      2.00000
    133     -11.1107      2.00000
    134     -10.9685      2.00000
    135     -10.9185      2.00000
    136     -10.8330      2.00000
    137     -10.7776      2.00000
    138     -10.7475      2.00000
    139     -10.7442      2.00000
    140     -10.6821      2.00000
    141     -10.3523      2.00000
    142     -10.3166      2.00000
    143     -10.3069      2.00000
    144     -10.1965      2.00000
    145     -10.1843      2.00000
    146     -10.0247      2.00000
    147      -9.7180      2.00000
    148      -9.7174      2.00000
    149      -9.5414      2.00000
    150      -9.5263      2.00000
    151      -9.3634      2.00000
    152      -9.3019      2.00000
    153      -9.2698      2.00000
    154      -9.2481      2.00000
    155      -9.1476      2.00000
    156      -9.0918      2.00000
    157      -8.9800      2.00000
    158      -8.9682      2.00000
    159      -8.9282      2.00000
    160      -8.8699      2.00000
    161      -8.8339      2.00000
    162      -8.7484      2.00000
    163      -8.7193      2.00000
    164      -8.7049      2.00000
    165      -8.6186      2.00000
    166      -8.6066      2.00000
    167      -8.5648      2.00000
    168      -8.5384      2.00000
    169      -8.5047      2.00000
    170      -8.4978      2.00000
    171      -8.4477      2.00000
    172      -8.3673      2.00000
    173      -8.3575      2.00000
    174      -8.3216      2.00000
    175      -8.2854      2.00000
    176      -8.2780      2.00000
    177      -8.2047      2.00000
    178      -8.1848      2.00000
    179      -8.1793      2.00000
    180      -8.0871      2.00000
    181      -8.0329      2.00000
    182      -8.0058      2.00000
    183      -7.9682      2.00000
    184      -7.9016      2.00000
    185      -7.8915      2.00000
    186      -7.7998      2.00000
    187      -7.7926      2.00000
    188      -7.7326      2.00000
    189      -7.5902      2.00000
    190      -7.5473      2.00000
    191      -7.4744      2.00000
    192      -7.4270      2.00000
    193      -7.4212      2.00000
    194      -7.4102      2.00000
    195      -7.3548      2.00000
    196      -7.3155      2.00000
    197      -7.2693      2.00000
    198      -7.2592      2.00000
    199      -7.1581      2.00000
    200      -7.1521      2.00000
    201      -7.0255      2.00000
    202      -6.9612      2.00000
    203      -6.8809      2.00000
    204      -6.8215      2.00000
    205      -6.6133      2.00000
    206      -6.5814      2.00000
    207      -6.5747      2.00000
    208      -6.5574      2.00000
    209      -6.5123      2.00000
    210      -6.5041      2.00000
    211      -6.4826      2.00000
    212      -6.4237      2.00000
    213      -6.4036      2.00000
    214      -6.3089      2.00000
    215      -6.2394      2.00000
    216      -6.2219      2.00000
    217      -6.1685      2.00000
    218      -6.0706      2.00000
    219      -5.9313      2.00000
    220      -5.8940      2.00000
    221      -5.7996      2.00000
    222      -5.7580      2.00000
    223      -5.7077      2.00000
    224      -5.6897      2.00000
    225      -5.6789      2.00000
    226      -5.6125      2.00000
    227      -5.5573      2.00000
    228      -5.5224      2.00000
    229      -5.5185      2.00000
    230      -5.5057      2.00000
    231      -5.4468      2.00000
    232      -5.4246      2.00000
    233      -5.4202      2.00000
    234      -5.3202      2.00000
    235      -5.2809      2.00000
    236      -5.2805      2.00000
    237      -5.2121      2.00000
    238      -5.0175      2.00000
    239      -4.8924      2.00000
    240      -4.8120      2.00000
    241      -4.7690      2.00000
    242      -4.7228      2.00000
    243      -4.6831      2.00000
    244      -4.6586      2.00000
    245      -4.6463      2.00000
    246      -4.5799      2.00000
    247      -4.5340      2.00000
    248      -4.4990      2.00000
    249      -4.3895      2.00000
    250      -4.3883      2.00000
    251      -4.3299      2.00000
    252      -4.3072      2.00000
    253      -4.2664      2.00000
    254      -4.2495      2.00000
    255      -4.2493      2.00000
    256      -4.2148      2.00000
    257      -4.1956      2.00000
    258      -4.1507      2.00000
    259      -4.0776      2.00000
    260      -4.0565      2.00000
    261      -4.0168      2.00000
    262      -4.0027      2.00000
    263      -3.9558      2.00000
    264      -3.8652      2.00000
    265      -3.8607      2.00000
    266      -3.7307      2.00000
    267      -3.6975      2.00000
    268      -3.6705      2.00000
    269      -2.6782      2.00000
    270      -2.6650      2.00000
    271      -2.5907      2.00000
    272      -2.5813      2.00000
    273      -2.4996      2.00000
    274      -2.4993      2.00000
    275      -2.3993      2.00000
    276      -2.3842      2.00000
    277      -2.2768      1.98998
    278      -2.2401      1.87608
    279      -2.2272      1.75971
    280      -2.1945      1.19689
    281      -2.1918      1.13743
    282      -2.1329      0.13557
    283      -1.4229      0.00000
    284      -0.9482      0.00000
    285      -0.9282      0.00000
    286      -0.7999      0.00000
    287       0.3594      0.00000
    288       0.4289      0.00000
    289       0.5173      0.00000
    290       0.5533      0.00000
    291       0.6604      0.00000
    292       0.6870      0.00000
    293       0.7950      0.00000
    294       0.8634      0.00000
    295       1.0614      0.00000
    296       1.2293      0.00000
    297       1.3396      0.00000
    298       1.3776      0.00000
    299       1.5713      0.00000
    300       1.6556      0.00000
    301       1.6901      0.00000
    302       1.7610      0.00000
    303       1.8448      0.00000
    304       1.8748      0.00000
    305       1.9430      0.00000
    306       2.0270      0.00000
    307       2.0428      0.00000
    308       2.0705      0.00000
    309       2.1586      0.00000
    310       2.1614      0.00000
    311       2.3010      0.00000
    312       2.3865      0.00000
    313       2.4211      0.00000
    314       2.4370      0.00000
    315       2.4697      0.00000
    316       2.5611      0.00000
    317       2.6003      0.00000
    318       2.6022      0.00000
    319       2.6701      0.00000
    320       2.6840      0.00000
    321       2.7191      0.00000
    322       2.7307      0.00000
    323       2.7443      0.00000
    324       2.8200      0.00000
    325       2.8228      0.00000
    326       2.9038      0.00000
    327       2.9653      0.00000
    328       2.9998      0.00000
    329       3.0661      0.00000
    330       3.0861      0.00000
    331       3.0963      0.00000
    332       3.0986      0.00000
    333       3.1556      0.00000
    334       3.2417      0.00000
    335       3.2941      0.00000
    336       3.3050      0.00000
    337       3.3755      0.00000
    338       3.3837      0.00000
    339       3.4244      0.00000
    340       3.4531      0.00000
    341       3.4902      0.00000
    342       3.5386      0.00000
    343       3.5782      0.00000
    344       3.6003      0.00000
    345       3.6579      0.00000
    346       3.6692      0.00000
    347       3.7036      0.00000
    348       3.7644      0.00000
    349       3.8251      0.00000
    350       3.8349      0.00000
    351       3.8539      0.00000
    352       3.9337      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.667  -0.287   0.000  -0.007   0.001   0.000  -0.006   0.001
 -0.287  -1.870   0.000  -0.009   0.002   0.000  -0.009   0.002
  0.000   0.000 -17.276   0.000  -0.000 -17.011   0.000  -0.000
 -0.007  -0.009   0.000 -17.286  -0.007   0.000 -17.021  -0.007
  0.001   0.002  -0.000  -0.007 -17.286  -0.000  -0.007 -17.021
  0.000   0.000 -17.011   0.000  -0.000 -16.743   0.000  -0.000
 -0.006  -0.009   0.000 -17.021  -0.007   0.000 -16.752  -0.007
  0.001   0.002  -0.000  -0.007 -17.021  -0.000  -0.007 -16.753
 -0.000  -0.000   0.001  -0.000   0.000   0.001  -0.000   0.000
  0.000   0.000  -0.008  -0.000  -0.000  -0.007  -0.000  -0.000
 -0.002  -0.000  -0.000  -0.010  -0.001  -0.000  -0.010  -0.001
 -0.006  -0.001  -0.000   0.001  -0.008  -0.000   0.001  -0.008
 -0.004  -0.001  -0.000  -0.000   0.001  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.134   0.028   0.000   0.136  -0.029   0.000   0.000   0.001   0.004   0.003
 -0.003   0.265   0.000   0.264  -0.051   0.000  -0.188   0.036   0.000   0.000  -0.003  -0.024  -0.014
  0.000   0.000   4.167   0.000   0.000  -2.100   0.000   0.000  -0.033   0.078   0.000   0.000   0.000
 -0.134   0.264   0.000   3.331  -0.830   0.000  -1.391   0.736   0.000   0.000   0.075  -0.042  -0.039
  0.028  -0.051   0.000  -0.830   3.108   0.000   0.736  -1.172   0.000   0.000  -0.015   0.001   0.023
  0.000   0.000  -2.100   0.000   0.000   2.047   0.000   0.000   0.027  -0.057   0.000   0.000   0.000
  0.136  -0.188   0.000  -1.391   0.736   0.000   1.460  -0.646   0.000   0.000  -0.051   0.035   0.035
 -0.029   0.036   0.000   0.736  -1.172   0.000  -0.646   1.245   0.000   0.000   0.015   0.011  -0.023
  0.000   0.000  -0.033   0.000   0.000   0.027   0.000   0.000   0.010  -0.005   0.000   0.000   0.000
  0.000   0.000   0.078   0.000   0.000  -0.057   0.000   0.000  -0.005   0.014   0.000   0.000   0.000
  0.001  -0.003   0.000   0.075  -0.015   0.000  -0.051   0.015   0.000   0.000   0.004  -0.002  -0.000
  0.004  -0.024   0.000  -0.042   0.001   0.000   0.035   0.011   0.000   0.000  -0.002   0.005   0.000
  0.003  -0.014   0.000  -0.039   0.023   0.000   0.035  -0.023   0.000   0.000  -0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194078
  Edisp (eV):   -9.05742

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  104214.12143103360.03160************    -0.00000     0.00000   189.44196
  Hartree113261.85437112854.23666************     0.00000    -0.00000   208.11581
  E(xc)   -2503.12290 -2505.49982 -2502.71987     0.00000    -0.00000     0.90909
  Local  ************************209233.22605    -0.00000     0.00000  -386.70784
  n-local  -662.45014  -669.17321  -676.18830    -0.00000    -0.00000    -7.16313
  augment   148.24519   160.47239   160.14438     0.00000    -0.00000    -0.96914
  Kinetic 10130.38559 10307.96296 10261.49549     0.00000     0.00000    -6.80637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.45315    -9.73004    -7.16066    -0.00000     0.00000    -0.00942
  -------------------------------------------------------------------------------------
  Total      15.63989    15.00112    -0.83255     0.00000     0.00000    -3.18904
  in kB       6.80089     6.52313    -0.36203     0.00000     0.00000    -1.38673
  external pressure =        4.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.133E+03 -.239E-11 0.748E+03   -.132E+03 -.710E-14 -.752E+03   -.659E+00 0.000E+00 0.328E+01   0.139E+00 -.149E-11 -.113E+00
   -.102E+03 -.448E-11 0.211E+02   0.102E+03 0.495E-13 -.243E+02   0.659E-02 0.000E+00 0.292E+01   -.991E-02 -.707E-12 0.181E+00
   0.569E+02 -.728E+02 0.847E+02   -.573E+02 0.723E+02 -.889E+02   0.251E+00 0.573E+00 0.383E+01   0.114E-01 -.113E+00 0.167E+00
   0.569E+02 0.728E+02 0.847E+02   -.573E+02 -.723E+02 -.889E+02   0.251E+00 -.573E+00 0.383E+01   0.114E-01 0.113E+00 0.167E+00
   -.811E+02 -.255E-11 0.572E+02   0.817E+02 -.342E-13 -.597E+02   -.529E+00 0.000E+00 0.249E+01   -.370E-02 0.176E-11 0.459E-01
   0.814E+02 0.312E-12 0.727E+03   -.810E+02 -.622E-14 -.732E+03   -.245E+00 0.000E+00 0.422E+01   -.160E+00 0.700E-12 0.289E+00
   -.589E+02 -.889E+02 0.729E+03   0.596E+02 0.884E+02 -.734E+03   -.283E+00 0.297E+00 0.392E+01   -.238E+00 0.194E+00 0.727E-01
   -.589E+02 0.889E+02 0.729E+03   0.596E+02 -.884E+02 -.734E+03   -.283E+00 -.297E+00 0.392E+01   -.238E+00 -.194E+00 0.727E-01
   0.414E+01 -.198E+01 0.932E+02   -.401E+01 0.146E+01 -.949E+02   -.966E-01 0.588E+00 0.160E+01   0.942E-02 -.306E-01 -.244E-02
   0.414E+01 0.198E+01 0.932E+02   -.401E+01 -.146E+01 -.949E+02   -.966E-01 -.588E+00 0.160E+01   0.942E-02 0.306E-01 -.244E-02
   0.308E+01 0.121E+02 -.242E+03   -.285E+01 -.116E+02 0.242E+03   -.813E-01 -.494E+00 0.105E+01   0.872E-02 -.685E-01 0.308E-01
   0.308E+01 -.121E+02 -.242E+03   -.285E+01 0.116E+02 0.242E+03   -.813E-01 0.494E+00 0.105E+01   0.872E-02 0.685E-01 0.308E-01
   0.115E+02 0.438E-13 -.276E+03   -.127E+02 0.191E-13 0.274E+03   0.138E+01 0.000E+00 0.199E+01   0.171E-01 -.478E-13 -.103E-01
   0.261E+02 0.486E-12 -.290E+03   -.262E+02 0.799E-13 0.289E+03   0.154E+00 0.000E+00 0.147E+01   -.422E-01 -.351E-13 0.643E-01
   0.500E+01 -.168E+02 -.232E+03   -.543E+01 0.157E+02 0.231E+03   0.368E+00 0.115E+01 0.980E+00   -.440E-02 -.542E-01 0.773E-02
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   0.107E+02 0.646E+01 0.124E+03   -.135E+02 -.589E+01 -.129E+03   0.289E+01 -.527E+00 0.438E+01   0.489E-01 0.197E-01 0.396E-01
   0.107E+02 -.646E+01 0.124E+03   -.135E+02 0.589E+01 -.129E+03   0.289E+01 0.527E+00 0.438E+01   0.489E-01 -.197E-01 0.396E-01
   -.646E+01 -.283E-13 0.137E+02   0.682E+01 -.688E-14 -.143E+02   -.532E+00 0.000E+00 0.455E+00   0.390E-02 0.704E-13 0.551E-02
   0.828E+02 -.103E-11 -.404E+02   -.910E+02 -.111E-15 0.401E+02   0.814E+01 0.000E+00 0.218E+00   -.158E-02 0.291E-13 0.309E-02
 -----------------------------------------------------------------------------------------------
   -.852E+01 0.502E-10 -.303E+03   0.369E-12 0.109E-12 0.166E-11   0.891E+01 0.000E+00 0.297E+03   -.355E+00 0.102E-11 0.542E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.82381      8.02780      2.06231         0.058564      0.000000     -0.212567
      4.98889      8.02780      5.26160        -0.119790      0.000000      0.064264
      5.42214     12.93685      4.63362        -0.018239      0.034501     -0.089557
      5.42214      3.11875      4.63362        -0.018239     -0.034501     -0.089557
      0.37553      0.00000      5.10815        -0.028104      0.000000      0.094614
      3.67333      0.00000      2.20499        -0.043142      0.000000     -0.247570
      2.73017      5.18459      2.36212         0.018253     -0.001072     -0.185264
      2.73017     10.87101      2.36212         0.018253      0.001072     -0.185264
      9.06804     11.87374      3.57927         0.043872      0.055544     -0.083839
      9.06804      4.18186      3.57927         0.043872     -0.055544     -0.083839
      1.11487     11.74385      8.53125         0.144071     -0.093322      0.155584
      1.11487      4.31175      8.53125         0.144071      0.093322      0.155584
      8.22212      0.00000      8.91245         0.119590      0.000000     -0.063143
      3.34585      8.02780      8.95904        -0.011998      0.000000     -0.174652
      6.03643     12.46539      8.48199        -0.066143     -0.075830      0.042911
      6.03643      3.59021      8.48199        -0.066143      0.075830      0.042911
      8.52228     13.39284      7.10401         0.286456      0.080849     -0.550201
      8.52228      2.66276      7.10401         0.286456     -0.080849     -0.550201
      3.73762     10.76290      7.22445         0.021770     -0.168219     -0.523053
      3.73762      5.29270      7.22445         0.021770      0.168219     -0.523053
      9.39621      5.34578      0.86007         0.036676     -0.154794     -0.445727
      9.39621     10.70982      0.86007         0.036676      0.154794     -0.445727
      4.67550      2.86561      1.03969         0.123568      0.075326     -0.117346
      4.67550     13.18999      1.03969         0.123568     -0.075326     -0.117346
      1.61044      8.02780      5.20280         0.092225      0.000000     -0.040110
      7.87671      8.02780      7.64536        -0.033344      0.000000      0.096000
      2.76911     14.15279      6.12778         0.034486     -0.015894     -0.086632
      2.76911      1.90281      6.12778         0.034486      0.015894     -0.086632
      6.82286      0.00000      4.01519         0.076814      0.000000      0.015482
      0.54497      0.00000      2.22190         0.022860      0.000000      0.008542
      5.66888      6.04020      3.13957         0.031060      0.069628      0.100302
      5.66888     10.01540      3.13957         0.031060     -0.069628      0.100302
      4.25241     11.89488      8.07056        -0.041760      0.117395     -0.010132
      4.25241      4.16072      8.07056        -0.041760     -0.117395     -0.010132
      8.95618     12.16811      7.86827        -0.083867     -0.236123     -0.011102
      8.95618      3.88749      7.86827        -0.083867      0.236123     -0.011102
      7.03389     13.41133      7.15602        -0.327745      0.093087     -0.118062
      7.03389      2.64427      7.15602        -0.327745     -0.093087     -0.118062
      9.01096     14.56471      7.92960         0.124358      0.133080     -0.015348
      9.01096      1.49089      7.92960         0.124358     -0.133080     -0.015348
      4.22763      9.48578      7.86060         0.232261     -0.031093      0.086396
      4.22763      6.56982      7.86060         0.232261      0.031093      0.086396
      2.25379     10.77338      7.36367        -0.230430      0.071086     -0.040663
      2.25379      5.28222      7.36367        -0.230430     -0.071086     -0.040663
      9.03612     13.45621      5.75541        -0.170947      0.053977      0.608758
      9.03612      2.59939      5.75541        -0.170947     -0.053977      0.608758
      4.13599     10.83696      5.83104        -0.009190     -0.029957      0.651282
      4.13599      5.21864      5.83104        -0.009190      0.029957      0.651282
      1.54244      8.02780      8.10217         0.139297      0.000000     -0.083080
      7.67548     10.93745      5.01513         0.118678      0.170806      0.116810
      7.67548      5.11815      5.01513         0.118678     -0.170806      0.116810
      1.89225     13.56116      8.80772        -0.296874      0.000185      0.059211
      1.89225      2.49444      8.80772        -0.296874     -0.000185      0.059211
      6.68156     10.61688      8.78235        -0.080269     -0.212052     -0.228941
      6.68156      5.43872      8.78235        -0.080269      0.212052     -0.228941
      0.79806     10.96372      4.94162         0.097880      0.050857     -0.082091
      0.79806      5.09188      4.94162         0.097880     -0.050857     -0.082091
      2.89988      8.02780      2.32616        -0.214751      0.000000      0.037898
      4.11585      4.06671      0.39966         0.014300      0.089245      0.176844
      4.11585     11.98889      0.39966         0.014300     -0.089245      0.176844
      8.78929      4.00305      0.79831         0.106542     -0.092570      0.099965
      8.78929     12.05255      0.79831         0.106542      0.092570      0.099965
      1.14712      5.34699      0.27621         0.076054     -0.075047      0.245526
      1.14712     10.70861      0.27621         0.076054      0.075047      0.245526
      8.57959      6.36556      0.20136        -0.318677      0.161563      0.085584
      8.57959      9.69004      0.20136        -0.318677     -0.161563      0.085584
      4.31504      1.66292      0.26813        -0.001745     -0.062497      0.161301
      4.31504     14.39268      0.26813        -0.001745      0.062497      0.161301
      6.17438      2.98048      1.07256        -0.013454     -0.091663      0.256293
      6.17438     13.07512      1.07256        -0.013454      0.091663      0.256293
      9.50032      5.69003      2.38781         0.001167      0.086799     -0.011542
      9.50032     10.36557      2.38781         0.001167     -0.086799     -0.011542
      4.16380      2.73753      2.47405         0.013312     -0.049106     -0.206148
      4.16380     13.31807      2.47405         0.013312      0.049106     -0.206148
      5.11777      8.02780     10.07634         0.031156      0.000000      0.179372
      6.33248      0.00000      8.76265         0.290329      0.000000     -0.002673
      0.32148      0.00000     10.17096        -0.183964      0.000000      0.364341
      0.96225      2.74989      3.37121        -0.069789      0.300470      0.053862
      0.96225     13.30571      3.37121        -0.069789     -0.300470      0.053862
      5.85183     13.31151     10.29435        -0.114236      0.174665      0.047604
      5.85183      2.74409     10.29435        -0.114236     -0.174665      0.047604
      0.77652     10.67170     10.17377        -0.141911      0.360410     -0.092844
      0.77652      5.38390     10.17377        -0.141911     -0.360410     -0.092844
      7.59786      2.90586      3.15293        -0.062933     -0.077478      0.007713
      7.59786     13.14974      3.15293        -0.062933      0.077478      0.007713
      5.38301      0.00000      6.31714        -0.014879      0.000000      0.356310
      1.48989      8.02780      7.06860         0.026077      0.000000      0.255642
      0.62485      8.02780      8.43251        -0.226292      0.000000     -0.079887
      6.96212     10.51196      4.42693        -0.167615     -0.126303     -0.172413
      6.96212      5.54364      4.42693        -0.167615      0.126303     -0.172413
      8.10388     10.22603      5.52269         0.040908     -0.042427     -0.087208
      8.10388      5.82957      5.52269         0.040908      0.042427     -0.087208
      2.35121     13.72216      7.88773         0.163337      0.235300     -0.043035
      2.35121      2.33344      7.88773         0.163337     -0.235300     -0.043035
      1.07302     14.10597      8.69020         0.069140      0.109407      0.030553
      1.07302      1.94963      8.69020         0.069140     -0.109407      0.030553
      7.40054     10.24744      8.21552         0.118532     -0.152699      0.139018
      7.40054      5.80816      8.21552         0.118532      0.152699      0.139018
      5.92291     10.01495      8.55390        -0.026864     -0.000539      0.150884
      5.92291      6.04065      8.55390        -0.026864      0.000539      0.150884
      0.97068      9.99137      4.87730         0.049562     -0.054480     -0.027202
      0.97068      6.06423      4.87730         0.049562      0.054480     -0.027202
      1.40313     11.28400      5.63041         0.072221      0.031258      0.016937
      1.40313      4.77160      5.63041         0.072221     -0.031258      0.016937
      2.67947      8.02780      3.28214         0.094020      0.000000     -0.145147
      3.86969      8.02780      2.24902         0.229546      0.000000      0.096948
      5.19293      8.02780     11.04747        -0.016510      0.000000     -0.029329
      6.02217      8.02780      9.68963         0.100608      0.000000     -0.091918
      5.76089      0.00000      7.25434         0.036670      0.000000      0.281929
      0.39075      0.00000     11.14591        -0.210015      0.000000      0.010738
      5.55972      0.00000      9.33535        -0.282406      0.000000      0.279849
      1.24673      0.00000      9.85625         0.214710      0.000000     -0.233664
      1.63721      2.62139      4.06487         0.056461     -0.056709     -0.071804
      1.63721     13.43421      4.06487         0.056461      0.056709     -0.071804
      0.90749      1.90232      2.83662        -0.044314     -0.007593     -0.077679
      0.90749     14.15328      2.83662        -0.044314      0.007593     -0.077679
      4.93280     13.38564     10.62415        -0.106832     -0.139459      0.081225
      4.93280      2.66996     10.62415        -0.106832      0.139459      0.081225
      6.23338     14.21103     10.44317         0.149765      0.077321     -0.109694
      6.23338      1.84457     10.44317         0.149765     -0.077321     -0.109694
      9.45599     10.46232     10.40618        -0.255048     -0.075539      0.131888
      9.45599      5.59328     10.40618        -0.255048      0.075539      0.131888
      1.29849      9.85198     10.35737         0.342485     -0.450111      0.097987
      1.29849      6.20362     10.35737         0.342485      0.450111      0.097987
      7.84067      1.96124      3.18220         0.012340      0.020639     -0.063350
      7.84067     14.09436      3.18220         0.012340     -0.020639     -0.063350
      7.00464      2.98370      2.28341         0.105470      0.099401     -0.258070
      7.00464     13.07190      2.28341         0.105470     -0.099401     -0.258070
      6.06552      0.00000      5.33378        -0.140995      0.000000     -0.180084
      4.40093      0.00000      6.30032        -0.118475      0.000000     -0.149093
 -----------------------------------------------------------------------------------
    total drift:                                0.029061      0.000000      0.078831


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -662.6723638983 eV

  energy  without entropy=     -662.5936052398  energy(sigma->0) =     -662.63298457
 
 d Force = 0.2448415E-01[ 0.437E-02, 0.446E-01]  d Energy = 0.2549611E-01-0.101E-02
 d Force = 0.2183017E+03[ 0.219E+03, 0.218E+03]  d Ewald  = 0.2183021E+03-0.346E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4854523E-02  (-0.5667223E+01)
 number of electron     559.9999946 magnetization 
 augmentation part       34.5780054 magnetization 

  free energy =  -0.653620202404E+03  energy without entropy=  -0.653548429475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4451130E+00  (-0.4578200E+00)
 number of electron     559.9999950 magnetization 
 augmentation part       34.2172895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1199
  0.1199

  free energy =  -0.654065315392E+03  energy without entropy=  -0.654035809138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2622878E+00  (-0.5714157E+00)
 number of electron     559.9999944 magnetization 
 augmentation part       34.7583259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3593
  0.6371  0.0816

  free energy =  -0.653803027603E+03  energy without entropy=  -0.653759771296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1875286E+00  (-0.3715948E+00)
 number of electron     559.9999951 magnetization 
 augmentation part       34.2496130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3347
  0.8390  0.0826  0.0826

  free energy =  -0.653990556184E+03  energy without entropy=  -0.653951607666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2338469E+00  (-0.2230134E+00)
 number of electron     559.9999947 magnetization 
 augmentation part       34.5780239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3923
  0.8139  0.5942  0.0805  0.0805

  free energy =  -0.653756709262E+03  energy without entropy=  -0.653698913589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1148383E-01  (-0.1678497E-01)
 number of electron     559.9999946 magnetization 
 augmentation part       34.6336306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6338
  1.6342  1.0164  0.3562  0.0811  0.0811

  free energy =  -0.653745225429E+03  energy without entropy=  -0.653679242962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1864184E-02  (-0.1382125E-01)
 number of electron     559.9999947 magnetization 
 augmentation part       34.4902242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  2.1607  1.0643  0.7769  0.3379  0.0811  0.0811

  free energy =  -0.653743361245E+03  energy without entropy=  -0.653668098081E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4177810E-02  (-0.6389044E-02)
 number of electron     559.9999947 magnetization 
 augmentation part       34.5264022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.2665  0.9908  0.9908  0.6143  0.3301  0.0811  0.0811

  free energy =  -0.653739183435E+03  energy without entropy=  -0.653658907390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.9972210E-03  (-0.6886996E-03)
 number of electron     559.9999947 magnetization 
 augmentation part       34.5264022 magnetization 

  free energy =  -0.653738186214E+03  energy without entropy=  -0.653661285560E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3043       2 -39.3990       3 -38.6117       4 -38.6117       5 -39.3659
       6 -37.5775       7 -37.3652       8 -37.3652       9 -42.4225      10 -42.4225
      11 -45.0316      12 -45.0316      13 -45.1609      14 -44.8584      15 -45.2475
      16 -45.2475      17-100.5308      18-100.5308      19-100.3075      20-100.3075
      21 -96.3229      22 -96.3229      23 -96.2658      24 -96.2658      25 -97.7416
      26 -98.0283      27 -97.6583      28 -97.6583      29 -97.9107      30 -96.0707
      31 -96.2100      32 -96.2100      33 -80.0969      34 -80.0969      35 -80.3095
      36 -80.3095      37 -80.2955      38 -80.2955      39 -80.3749      40 -80.3749
      41 -80.0846      42 -80.0846      43 -80.1174      44 -80.1174      45 -79.6621
      46 -79.6621      47 -79.4412      48 -79.4412      49 -79.9852      50 -78.8745
      51 -78.8745      52 -80.5001      53 -80.5001      54 -81.0608      55 -81.0608
      56 -79.1381      57 -79.1381      58 -77.5506      59 -76.0432      60 -76.0432
      61 -76.1762      62 -76.1762      63 -76.1450      64 -76.1450      65 -76.1416
      66 -76.1416      67 -76.0300      68 -76.0300      69 -76.3755      70 -76.3755
      71 -76.4208      72 -76.4208      73 -76.0869      74 -76.0869      75 -81.3620
      76 -79.2638      77 -82.1140      78 -78.5827      79 -78.5827      80 -82.1427
      81 -82.1427      82 -81.6985      83 -81.6985      84 -77.8988      85 -77.8988
      86 -80.2685      87 -42.4863      88 -43.7299      89 -41.5575      90 -41.5575
      91 -43.0014      92 -43.0014      93 -42.8197      94 -42.8197      95 -44.2768
      96 -44.2768      97 -44.3080      98 -44.3080      99 -44.3768     100 -44.3768
     101 -42.4512     102 -42.4512     103 -43.1350     104 -43.1350     105 -41.6025
     106 -41.4653     107 -45.1163     108 -44.7933     109 -43.0464     110 -45.7082
     111 -43.9568     112 -45.6279     113 -42.4963     114 -42.4963     115 -41.4534
     116 -41.4534     117 -45.7452     118 -45.7452     119 -45.4226     120 -45.4226
     121 -45.3841     122 -45.3841     123 -44.5741     124 -44.5741     125 -41.9627
     126 -41.9627     127 -39.9106     128 -39.9106     129 -41.3969     130 -43.5645
 
 
 
 E-fermi :  -2.1860     XC(G=0):  -4.1987     alpha+bet : -3.1975

 Fermi energy:        -2.1860440649

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1251      2.00000
      2     -32.0997      2.00000
      3     -31.3610      2.00000
      4     -31.3610      2.00000
      5     -30.3192      2.00000
      6     -30.1123      2.00000
      7     -30.1118      2.00000
      8     -30.0471      2.00000
      9     -28.9916      2.00000
     10     -28.9859      2.00000
     11     -28.7934      2.00000
     12     -28.7876      2.00000
     13     -26.7368      2.00000
     14     -26.7346      2.00000
     15     -26.6899      2.00000
     16     -26.2287      2.00000
     17     -26.2275      2.00000
     18     -25.9541      2.00000
     19     -25.7236      2.00000
     20     -25.7092      2.00000
     21     -25.1665      2.00000
     22     -25.1646      2.00000
     23     -24.9118      2.00000
     24     -24.8580      2.00000
     25     -24.8498      2.00000
     26     -24.8221      2.00000
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    258      -4.1508      2.00000
    259      -4.0806      2.00000
    260      -4.0513      2.00000
    261      -4.0087      2.00000
    262      -4.0055      2.00000
    263      -3.9708      2.00000
    264      -3.8491      2.00000
    265      -3.8465      2.00000
    266      -3.7632      2.00000
    267      -3.7045      2.00000
    268      -3.6878      2.00000
    269      -2.6681      2.00000
    270      -2.6489      2.00000
    271      -2.5718      2.00000
    272      -2.5717      2.00000
    273      -2.5008      2.00000
    274      -2.5002      2.00000
    275      -2.4018      2.00000
    276      -2.3821      2.00000
    277      -2.2757      1.98882
    278      -2.2428      1.89137
    279      -2.2277      1.76095
    280      -2.1955      1.21025
    281      -2.1927      1.14909
    282      -2.1241      0.07964
    283      -1.4365      0.00000
    284      -0.9258      0.00000
    285      -0.9197      0.00000
    286      -0.7943      0.00000
    287       0.3713      0.00000
    288       0.4344      0.00000
    289       0.5137      0.00000
    290       0.5584      0.00000
    291       0.6646      0.00000
    292       0.7029      0.00000
    293       0.7984      0.00000
    294       0.8710      0.00000
    295       1.0515      0.00000
    296       1.2277      0.00000
    297       1.3599      0.00000
    298       1.3975      0.00000
    299       1.5712      0.00000
    300       1.6717      0.00000
    301       1.6878      0.00000
    302       1.7757      0.00000
    303       1.8571      0.00000
    304       1.8819      0.00000
    305       1.9580      0.00000
    306       2.0351      0.00000
    307       2.0458      0.00000
    308       2.0725      0.00000
    309       2.1603      0.00000
    310       2.1623      0.00000
    311       2.3072      0.00000
    312       2.3941      0.00000
    313       2.4274      0.00000
    314       2.4441      0.00000
    315       2.4595      0.00000
    316       2.5700      0.00000
    317       2.6146      0.00000
    318       2.6192      0.00000
    319       2.6697      0.00000
    320       2.6991      0.00000
    321       2.7326      0.00000
    322       2.7397      0.00000
    323       2.7644      0.00000
    324       2.8251      0.00000
    325       2.8445      0.00000
    326       2.9056      0.00000
    327       2.9716      0.00000
    328       3.0017      0.00000
    329       3.0744      0.00000
    330       3.0843      0.00000
    331       3.1022      0.00000
    332       3.1050      0.00000
    333       3.1550      0.00000
    334       3.2818      0.00000
    335       3.3039      0.00000
    336       3.3202      0.00000
    337       3.3840      0.00000
    338       3.3968      0.00000
    339       3.4376      0.00000
    340       3.4572      0.00000
    341       3.4921      0.00000
    342       3.5484      0.00000
    343       3.5888      0.00000
    344       3.6122      0.00000
    345       3.6619      0.00000
    346       3.6767      0.00000
    347       3.7222      0.00000
    348       3.7699      0.00000
    349       3.8166      0.00000
    350       3.8322      0.00000
    351       3.8787      0.00000
    352       3.9282      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.669  -0.276   0.000  -0.006   0.001   0.000  -0.006   0.001
 -0.276  -1.877   0.000  -0.009   0.002   0.000  -0.008   0.002
  0.000   0.000 -17.262   0.000   0.000 -16.998   0.000   0.000
 -0.006  -0.009   0.000 -17.272  -0.007   0.000 -17.008  -0.007
  0.001   0.002   0.000  -0.007 -17.273   0.000  -0.007 -17.008
  0.000   0.000 -16.998   0.000   0.000 -16.730   0.000   0.000
 -0.006  -0.008   0.000 -17.008  -0.007   0.000 -16.740  -0.007
  0.001   0.002   0.000  -0.007 -17.008   0.000  -0.007 -16.740
  0.000   0.000   0.001   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.008   0.000   0.000  -0.007   0.000   0.000
 -0.002  -0.000  -0.000  -0.010  -0.001  -0.000  -0.009  -0.001
 -0.006  -0.001   0.000   0.002  -0.008   0.000   0.001  -0.007
 -0.004  -0.001  -0.000  -0.000   0.002  -0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.132   0.031   0.000   0.134  -0.032   0.000   0.000   0.001   0.004   0.003
 -0.003   0.266   0.000   0.271  -0.066   0.000  -0.195   0.048   0.000   0.000  -0.003  -0.024  -0.015
  0.000   0.000   4.189   0.000   0.000  -2.119   0.000   0.000  -0.038   0.081   0.000   0.000   0.000
 -0.132   0.271   0.000   3.352  -0.827   0.000  -1.412   0.733   0.000   0.000   0.075  -0.043  -0.041
  0.031  -0.066   0.000  -0.827   3.085   0.000   0.734  -1.152   0.000   0.000  -0.013   0.001   0.023
  0.000   0.000  -2.119   0.000   0.000   2.064   0.000   0.000   0.030  -0.061   0.000   0.000   0.000
  0.134  -0.195   0.000  -1.412   0.734   0.000   1.480  -0.643   0.000   0.000  -0.050   0.036   0.036
 -0.032   0.048   0.000   0.733  -1.152   0.000  -0.643   1.229   0.000   0.000   0.013   0.011  -0.023
  0.000   0.000  -0.038   0.000   0.000   0.030   0.000   0.000   0.010  -0.005   0.000   0.000   0.000
  0.000   0.000   0.081   0.000   0.000  -0.061   0.000   0.000  -0.005   0.014   0.000   0.000   0.000
  0.001  -0.003   0.000   0.075  -0.013   0.000  -0.050   0.013   0.000   0.000   0.004  -0.002  -0.000
  0.004  -0.024   0.000  -0.043   0.001   0.000   0.036   0.011   0.000   0.000  -0.002   0.005   0.000
  0.003  -0.015   0.000  -0.041   0.023   0.000   0.036  -0.023   0.000   0.000  -0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194108
  Edisp (eV):   -9.03945

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  103962.51054103094.59479************    -0.00000    -0.00000   186.62566
  Hartree113029.23585112602.29094************     0.00000    -0.00000   212.52541
  E(xc)   -2503.09457 -2505.47319 -2502.73515    -0.00000     0.00000     0.89658
  Local  ************************208686.13565     0.00000     0.00000  -389.12261
  n-local  -662.49830  -669.15650  -675.68521     0.00000    -0.00000    -7.70743
  augment   148.37014   160.53732   160.30587     0.00000    -0.00000    -1.00406
  Kinetic 10131.10565 10308.13801 10262.55044    -0.00000     0.00000    -5.85498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.43003    -9.70150    -7.14415    -0.00000     0.00000    -0.00447
  -------------------------------------------------------------------------------------
  Total      15.47517    15.33581     1.24997     0.00000     0.00000    -3.64591
  in kB       6.72926     6.66866     0.54354     0.00000     0.00000    -1.58540
  external pressure =        4.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.135E+03 -.465E-11 0.751E+03   -.134E+03 0.119E-12 -.755E+03   -.754E+00 0.000E+00 0.325E+01   0.814E-01 -.107E-11 0.143E+00
   -.104E+03 0.567E-13 0.175E+02   0.104E+03 -.347E-11 -.211E+02   0.397E-01 0.000E+00 0.297E+01   -.497E-01 -.412E-12 0.520E+00
   0.563E+02 -.731E+02 0.869E+02   -.567E+02 0.726E+02 -.913E+02   0.247E+00 0.600E+00 0.380E+01   -.558E-02 -.153E+00 0.452E+00
   0.563E+02 0.731E+02 0.869E+02   -.567E+02 -.726E+02 -.913E+02   0.247E+00 -.600E+00 0.380E+01   -.558E-02 0.153E+00 0.452E+00
   -.819E+02 -.176E-11 0.558E+02   0.825E+02 -.107E-11 -.585E+02   -.566E+00 0.000E+00 0.245E+01   0.306E-02 0.107E-11 0.260E+00
   0.825E+02 0.122E-11 0.731E+03   -.821E+02 -.474E-12 -.736E+03   -.260E+00 0.000E+00 0.423E+01   -.227E+00 0.792E-12 0.527E+00
   -.596E+02 -.901E+02 0.731E+03   0.602E+02 0.896E+02 -.736E+03   -.233E+00 0.260E+00 0.391E+01   -.225E+00 0.253E+00 0.356E+00
   -.596E+02 0.901E+02 0.731E+03   0.602E+02 -.896E+02 -.736E+03   -.233E+00 -.260E+00 0.391E+01   -.225E+00 -.253E+00 0.356E+00
   0.430E+01 -.153E+01 0.934E+02   -.417E+01 0.993E+00 -.953E+02   -.538E-01 0.481E+00 0.159E+01   0.140E-01 -.334E-01 0.682E-01
   0.430E+01 0.153E+01 0.934E+02   -.417E+01 -.993E+00 -.953E+02   -.538E-01 -.481E+00 0.159E+01   0.140E-01 0.334E-01 0.682E-01
   0.333E+01 0.126E+02 -.242E+03   -.314E+01 -.119E+02 0.241E+03   -.111E+00 -.508E+00 0.976E+00   0.197E-01 -.122E+00 0.866E-01
   0.333E+01 -.126E+02 -.242E+03   -.314E+01 0.119E+02 0.241E+03   -.111E+00 0.508E+00 0.976E+00   0.197E-01 0.122E+00 0.866E-01
   0.115E+02 -.847E-13 -.274E+03   -.128E+02 -.428E-12 0.272E+03   0.134E+01 0.000E+00 0.193E+01   0.174E-01 0.499E-13 0.181E-01
   0.261E+02 -.726E-12 -.290E+03   -.261E+02 -.142E-11 0.288E+03   0.194E+00 0.000E+00 0.157E+01   -.842E-01 -.428E-13 0.150E+00
   0.458E+01 -.176E+02 -.230E+03   -.505E+01 0.164E+02 0.229E+03   0.450E+00 0.126E+01 0.914E+00   -.113E-01 -.813E-01 0.472E-01
   0.458E+01 0.176E+02 -.230E+03   -.505E+01 -.164E+02 0.229E+03   0.450E+00 -.126E+01 0.914E+00   -.113E-01 0.813E-01 0.472E-01
   0.587E+01 -.504E+00 -.398E+03   -.430E+01 0.519E+00 0.391E+03   -.165E+01 0.636E-03 0.645E+01   0.387E-01 -.158E+00 0.148E+00
   0.587E+01 0.504E+00 -.398E+03   -.430E+01 -.519E+00 0.391E+03   -.165E+01 -.636E-03 0.645E+01   0.387E-01 0.158E+00 0.148E+00
   -.472E+01 -.851E+01 -.413E+03   0.614E+01 0.907E+01 0.406E+03   -.151E+01 -.217E+00 0.607E+01   -.788E-01 -.267E+00 0.371E+00
   -.472E+01 0.851E+01 -.413E+03   0.614E+01 -.907E+01 0.406E+03   -.151E+01 0.217E+00 0.607E+01   -.788E-01 0.267E+00 0.371E+00
   0.949E+01 0.481E+01 0.769E+03   -.998E+01 -.630E+01 -.774E+03   0.533E+00 0.153E+01 0.568E+01   0.393E-01 0.104E+00 -.492E-02
   0.949E+01 -.481E+01 0.769E+03   -.998E+01 0.630E+01 -.774E+03   0.533E+00 -.153E+01 0.568E+01   0.393E-01 -.104E+00 -.492E-02
   -.491E+01 0.192E+02 0.752E+03   0.373E+01 -.193E+02 -.756E+03   0.138E+01 0.142E+00 0.344E+01   -.118E+00 0.763E-01 0.392E+00
   -.491E+01 -.192E+02 0.752E+03   0.373E+01 0.193E+02 -.756E+03   0.138E+01 -.142E+00 0.344E+01   -.118E+00 -.763E-01 0.392E+00
   0.802E+02 -.283E-12 0.205E+02   -.804E+02 -.107E-11 -.215E+02   0.161E+00 0.000E+00 0.540E+00   0.171E-01 -.425E-12 0.441E+00
   -.564E+02 0.249E-11 -.541E+03   0.565E+02 -.640E-12 0.540E+03   -.252E+00 0.000E+00 0.730E+00   0.117E+00 -.238E-12 0.398E+00
   -.492E+02 -.102E+03 -.212E+03   0.496E+02 0.102E+03 0.211E+03   -.309E+00 -.190E+00 0.807E+00   -.254E-01 -.123E+00 0.233E+00
   -.492E+02 0.102E+03 -.212E+03   0.496E+02 -.102E+03 0.211E+03   -.309E+00 0.190E+00 0.807E+00   -.254E-01 0.123E+00 0.233E+00
   -.941E+01 0.111E-15 0.346E+03   0.101E+02 -.694E-12 -.349E+03   -.616E+00 0.000E+00 0.225E+01   0.635E-01 0.780E-12 0.321E+00
   0.501E+02 0.416E-12 0.785E+03   -.508E+02 -.300E-12 -.787E+03   0.790E+00 0.000E+00 0.171E+01   -.492E-01 0.656E-12 0.181E+00
   0.612E+01 -.913E+02 0.502E+03   -.659E+01 0.909E+02 -.504E+03   0.476E+00 0.367E+00 0.156E+01   0.295E-01 0.176E+00 0.329E+00
   0.612E+01 0.913E+02 0.502E+03   -.659E+01 -.909E+02 -.504E+03   0.476E+00 -.367E+00 0.156E+01   0.295E-01 -.176E+00 0.329E+00
   -.570E+02 -.217E+03 -.729E+03   0.604E+02 0.248E+03 0.751E+03   -.330E+01 -.306E+02 -.225E+02   -.924E-01 -.311E+00 0.239E+00
   -.570E+02 0.217E+03 -.729E+03   0.604E+02 -.248E+03 0.751E+03   -.330E+01 0.306E+02 -.225E+02   -.924E-01 0.311E+00 0.239E+00
   -.513E+02 0.239E+03 -.673E+03   0.536E+02 -.273E+03 0.690E+03   -.244E+01 0.338E+02 -.177E+02   0.668E-01 -.249E+00 0.207E+00
   -.513E+02 -.239E+03 -.673E+03   0.536E+02 0.273E+03 0.690E+03   -.244E+01 -.338E+02 -.177E+02   0.668E-01 0.249E+00 0.207E+00
   0.259E+03 -.289E+02 -.401E+03   -.299E+03 0.362E+02 0.392E+03   0.399E+02 -.707E+01 0.835E+01   0.765E-02 -.155E+00 0.113E+00
   0.259E+03 0.289E+02 -.401E+03   -.299E+03 -.362E+02 0.392E+03   0.399E+02 0.707E+01 0.835E+01   0.765E-02 0.155E+00 0.113E+00
   -.770E+02 -.179E+03 -.672E+03   0.938E+02 0.205E+03 0.690E+03   -.167E+02 -.264E+02 -.177E+02   0.536E-01 -.137E+00 0.743E-01
   -.770E+02 0.179E+03 -.672E+03   0.938E+02 -.205E+03 0.690E+03   -.167E+02 0.264E+02 -.177E+02   0.536E-01 0.137E+00 0.743E-01
   -.801E+02 0.185E+03 -.628E+03   0.968E+02 -.217E+03 0.641E+03   -.161E+02 0.323E+02 -.132E+02   -.240E+00 -.222E+00 0.509E+00
   -.801E+02 -.185E+03 -.628E+03   0.968E+02 0.217E+03 0.641E+03   -.161E+02 -.323E+02 -.132E+02   -.240E+00 0.222E+00 0.509E+00
   0.244E+03 0.215E+02 -.465E+03   -.283E+03 -.284E+02 0.461E+03   0.388E+02 0.730E+01 0.350E+01   -.455E-03 -.302E+00 0.421E+00
   0.244E+03 -.215E+02 -.465E+03   -.283E+03 0.284E+02 0.461E+03   0.388E+02 -.730E+01 0.350E+01   -.455E-03 0.302E+00 0.421E+00
   -.921E+02 -.358E+02 0.891E+02   0.111E+03 0.376E+02 -.139E+03   -.193E+02 -.159E+01 0.496E+02   0.381E-01 -.110E+00 0.205E+00
   -.921E+02 0.358E+02 0.891E+02   0.111E+03 -.376E+02 -.139E+03   -.193E+02 0.159E+01 0.496E+02   0.381E-01 0.110E+00 0.205E+00
   -.637E+02 -.557E-02 0.109E+03   0.778E+02 0.252E+01 -.160E+03   -.139E+02 -.238E+01 0.512E+02   -.309E-01 -.156E+00 0.357E+00
   -.637E+02 0.557E-02 0.109E+03   0.778E+02 -.252E+01 -.160E+03   -.139E+02 0.238E+01 0.512E+02   -.309E-01 0.156E+00 0.357E+00
   0.754E+02 -.326E-12 -.638E+03   -.498E+02 -.208E-11 0.649E+03   -.258E+02 0.000E+00 -.120E+02   0.225E+00 -.313E-12 0.895E+00
   0.626E+01 0.866E+02 -.167E+02   -.437E+01 -.488E+02 0.171E+02   -.191E+01 -.377E+02 -.568E+00   0.460E-01 -.116E+00 0.269E+00
   0.626E+01 -.866E+02 -.167E+02   -.437E+01 0.488E+02 0.171E+02   -.191E+01 0.377E+02 -.568E+00   0.460E-01 0.116E+00 0.269E+00
   -.101E+03 -.445E+02 -.819E+03   0.121E+03 0.313E+02 0.847E+03   -.207E+02 0.135E+02 -.287E+02   -.237E-01 -.265E+00 0.138E+00
   -.101E+03 0.445E+02 -.819E+03   0.121E+03 -.313E+02 0.847E+03   -.207E+02 -.135E+02 -.287E+02   -.237E-01 0.265E+00 0.138E+00
   -.763E+02 0.203E+02 -.782E+03   0.806E+02 0.228E+01 0.811E+03   -.419E+01 -.226E+02 -.290E+02   -.498E-01 -.241E+00 0.200E+00
   -.763E+02 -.203E+02 -.782E+03   0.806E+02 -.228E+01 0.811E+03   -.419E+01 0.226E+02 -.290E+02   -.498E-01 0.241E+00 0.200E+00
   0.192E+02 0.475E+02 0.391E+02   -.440E+02 -.298E+02 -.596E+02   0.249E+02 -.176E+02 0.202E+02   0.138E-01 -.129E+00 0.254E+00
   0.192E+02 -.475E+02 0.391E+02   -.440E+02 0.298E+02 -.596E+02   0.249E+02 0.176E+02 0.202E+02   0.138E-01 0.129E+00 0.254E+00
   -.938E+01 0.153E-11 0.615E+03   -.209E+02 0.249E-13 -.650E+03   0.304E+02 0.000E+00 0.352E+02   -.469E-01 -.567E-12 0.174E+00
   0.694E+02 -.235E+03 0.983E+03   -.863E+02 0.274E+03 -.101E+04   0.170E+02 -.391E+02 0.252E+02   -.156E+00 0.343E+00 -.314E-01
   0.694E+02 0.235E+03 0.983E+03   -.863E+02 -.274E+03 -.101E+04   0.170E+02 0.391E+02 0.252E+02   -.156E+00 -.343E+00 -.314E-01
   0.856E+02 0.300E+03 0.842E+03   -.106E+03 -.345E+03 -.847E+03   0.205E+02 0.451E+02 0.554E+01   0.169E+00 0.154E+00 0.346E-01
   0.856E+02 -.300E+03 0.842E+03   -.106E+03 0.345E+03 -.847E+03   0.205E+02 -.451E+02 0.554E+01   0.169E+00 -.154E+00 0.346E-01
   -.244E+03 -.133E+02 0.983E+03   0.287E+03 0.138E+02 -.101E+04   -.435E+02 -.733E+00 0.233E+02   -.155E+00 0.140E+00 0.243E-01
   -.244E+03 0.133E+02 0.983E+03   0.287E+03 -.138E+02 -.101E+04   -.435E+02 0.733E+00 0.233E+02   -.155E+00 -.140E+00 0.243E-01
   0.184E+03 -.167E+03 0.987E+03   -.211E+03 0.200E+03 -.101E+04   0.269E+02 -.327E+02 0.260E+02   0.730E-01 0.529E-01 0.202E-01
   0.184E+03 0.167E+03 0.987E+03   -.211E+03 -.200E+03 -.101E+04   0.269E+02 0.327E+02 0.260E+02   0.730E-01 -.529E-01 0.202E-01
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 -----------------------------------------------------------------------------------------------
   -.535E+01 0.696E-10 -.322E+03   -.173E-11 0.203E-12 -.487E-11   0.600E+01 0.000E+00 0.302E+03   -.626E+00 0.173E-11 0.195E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.81718      8.02780      2.03542         0.048518      0.000000     -0.178183
      4.99194      8.02780      5.27477        -0.117050      0.000000      0.039845
      5.41425     12.94002      4.62266        -0.004202      0.025191     -0.080108
      5.41425      3.11558      4.62266        -0.004202     -0.025191     -0.080108
      0.38211      0.00000      5.11619        -0.019207      0.000000      0.083351
      3.67291      0.00000      2.17769        -0.053601      0.000000     -0.238103
      2.72705      5.18528      2.34237         0.012952      0.019988     -0.167334
      2.72705     10.87032      2.34237         0.012952     -0.019988     -0.167334
      9.06803     11.87548      3.56638         0.095756     -0.073082     -0.078857
      9.06803      4.18012      3.56638         0.095756      0.073082     -0.078857
      1.11442     11.74192      8.53018         0.097129     -0.080298      0.108757
      1.11442      4.31368      8.53018         0.097129      0.080298      0.108757
      8.22263      0.00000      8.91289         0.107107      0.000000     -0.107130
      3.33620      8.02780      8.95735         0.060472      0.000000     -0.186001
      6.03457     12.46708      8.47204        -0.030485     -0.023109      0.000242
      6.03457      3.58852      8.47204        -0.030485      0.023109      0.000242
      8.52664     13.39373      7.09831        -0.013619     -0.106268     -0.107052
      8.52664      2.66187      7.09831        -0.013619      0.106268     -0.107052
      3.73913     10.76275      7.22369        -0.169194      0.045954     -0.091890
      3.73913      5.29285      7.22369        -0.169194     -0.045954     -0.091890
      9.38997      5.33884      0.84784         0.073558      0.164926     -0.229975
      9.38997     10.71676      0.84784         0.073558     -0.164926     -0.229975
      4.67668      2.86963      1.03495         0.090150      0.158836     -0.124836
      4.67668     13.18597      1.03495         0.090150     -0.158836     -0.124836
      1.61822      8.02780      5.20101         0.089620      0.000000     -0.022626
      7.88819      8.02780      7.67659        -0.043666      0.000000      0.104543
      2.76948     14.14736      6.13538         0.026449     -0.008755     -0.068144
      2.76948      1.90824      6.13538         0.026449      0.008755     -0.068144
      6.81810      0.00000      4.03227         0.108252      0.000000     -0.039183
      0.53944      0.00000      2.22436         0.026302      0.000000      0.030873
      5.66510      6.04103      3.14735         0.044122      0.071409      0.108962
      5.66510     10.01457      3.14735         0.044122     -0.071409      0.108962
      4.24773     11.89446      8.07921        -0.049222      0.078277     -0.053794
      4.24773      4.16114      8.07921        -0.049222     -0.078277     -0.053794
      8.95067     12.16606      7.86885        -0.089448     -0.172021     -0.060565
      8.95067      3.88954      7.86885        -0.089448      0.172021     -0.060565
      7.03340     13.41379      7.13885        -0.187147      0.080625     -0.088409
      7.03340      2.64181      7.13885        -0.187147     -0.080625     -0.088409
      9.00797     14.56028      7.93428         0.124224      0.219246     -0.017998
      9.00797      1.49532      7.93428         0.124224     -0.219246     -0.017998
      4.22206      9.48905      7.86461         0.255500     -0.171940      0.101468
      4.22206      6.56655      7.86461         0.255500      0.171940      0.101468
      2.25310     10.77871      7.35699        -0.160818      0.031193     -0.086475
      2.25310      5.27689      7.35699        -0.160818     -0.031193     -0.086475
      9.05121     13.45474      5.76123        -0.053163      0.099835      0.260986
      9.05121      2.60086      5.76123        -0.053163     -0.099835      0.260986
      4.14798     10.84336      5.84096         0.070007     -0.046387      0.311210
      4.14798      5.21224      5.84096         0.070007      0.046387      0.311210
      1.53688      8.02780      8.10332         0.018767      0.000000      0.018660
      7.68366     10.94209      5.01432         0.025134      0.111511      0.058384
      7.68366      5.11351      5.01432         0.025134     -0.111511      0.058384
      1.88316     13.55760      8.81689        -0.052586      0.001220     -0.078383
      1.88316      2.49800      8.81689        -0.052586     -0.001220     -0.078383
      6.67209     10.62127      8.78764         0.089868     -0.229738     -0.269272
      6.67209      5.43433      8.78764         0.089868      0.229738     -0.269272
      0.80477     10.96285      4.92918         0.134167     -0.060281     -0.066331
      0.80477      5.09275      4.92918         0.134167      0.060281     -0.066331
      2.90314      8.02780      2.32345        -0.001514      0.000000      0.002981
      4.12339      4.07239      0.39381         0.011796      0.101767      0.174133
      4.12339     11.98321      0.39381         0.011796     -0.101767      0.174133
      8.79514      3.99316      0.79804         0.084326     -0.121667      0.089716
      8.79514     12.06244      0.79804         0.084326      0.121667      0.089716
      1.14259      5.35501      0.26869         0.037104     -0.103969      0.171855
      1.14259     10.70059      0.26869         0.037104      0.103969      0.171855
      8.56448      6.35767      0.19120        -0.234840     -0.014176      0.098877
      8.56448      9.69793      0.19120        -0.234840      0.014176      0.098877
      4.31812      1.67194      0.26211        -0.048927     -0.194910      0.059781
      4.31812     14.38366      0.26211        -0.048927      0.194910      0.059781
      6.17194      2.97985      1.07763         0.145180     -0.070173      0.277965
      6.17194     13.07575      1.07763         0.145180      0.070173      0.277965
      9.49946      5.69831      2.37978        -0.068909     -0.040728     -0.152550
      9.49946     10.35729      2.37978        -0.068909      0.040728     -0.152550
      4.15914      2.73980      2.46383        -0.041721     -0.055465     -0.100918
      4.15914     13.31580      2.46383        -0.041721      0.055465     -0.100918
      5.11357      8.02780     10.07759         0.043032      0.000000      0.047292
      6.33202      0.00000      8.78564         0.015067      0.000000      0.264854
      0.30722      0.00000     10.18095         0.027843      0.000000      0.258052
      0.96524      2.75937      3.36496         0.005535      0.071484      0.003333
      0.96524     13.29623      3.36496         0.005535     -0.071484      0.003333
      5.85505     13.30779     10.28956        -0.046628      0.200096      0.049818
      5.85505      2.74781     10.28956        -0.046628     -0.200096      0.049818
      0.77702     10.67845     10.17221        -0.001288     -0.051374      0.064861
      0.77702      5.37715     10.17221        -0.001288      0.051374      0.064861
      7.60258      2.90445      3.15487        -0.153160     -0.107857     -0.071700
      7.60258     13.15115      3.15487        -0.153160      0.107857     -0.071700
      5.37354      0.00000      6.32999         0.001655      0.000000      0.209102
      1.48818      8.02780      7.07341         0.038598      0.000000      0.161413
      0.61323      8.02780      8.42514        -0.133718      0.000000     -0.100778
      6.96678     10.50973      4.43078        -0.107507     -0.067515     -0.133497
      6.96678      5.54587      4.43078        -0.107507      0.067515     -0.133497
      8.11471     10.23246      5.52194         0.058057     -0.033476     -0.085332
      8.11471      5.82314      5.52194         0.058057      0.033476     -0.085332
      2.35102     13.72571      7.89484         0.081169      0.185818      0.086248
      2.35102      2.32989      7.89484         0.081169     -0.185818      0.086248
      1.07228     14.10784      8.69982        -0.063544      0.161545      0.018341
      1.07228      1.94776      8.69982        -0.063544     -0.161545      0.018341
      7.39223     10.24239      8.22471         0.075202     -0.107637      0.195195
      7.39223      5.81321      8.22471         0.075202      0.107637      0.195195
      5.91659     10.01809      8.56500        -0.121622     -0.046400      0.138790
      5.91659      6.03751      8.56500        -0.121622      0.046400      0.138790
      0.97524      9.98633      4.87039         0.030658      0.082237     -0.022313
      0.97524      6.06927      4.87039         0.030658     -0.082237     -0.022313
      1.41302     11.28609      5.61484         0.044086      0.012928      0.003190
      1.41302      4.76951      5.61484         0.044086     -0.012928      0.003190
      2.68216      8.02780      3.27910         0.089321      0.000000     -0.134075
      3.87757      8.02780      2.24934         0.020402      0.000000      0.116939
      5.18575      8.02780     11.04702         0.006954      0.000000      0.055755
      6.01948      8.02780      9.69081         0.043411      0.000000     -0.056761
      5.75135      0.00000      7.26084         0.035444      0.000000      0.370088
      0.37080      0.00000     11.15584        -0.193784      0.000000      0.032714
      5.55008      0.00000      9.35842         0.030078      0.000000      0.042653
      1.23926      0.00000      9.86912        -0.012081      0.000000     -0.143181
      1.64105      2.62589      4.05890         0.003114     -0.015890     -0.108459
      1.64105     13.42971      4.05890         0.003114      0.015890     -0.108459
      0.91153      1.90554      2.83198        -0.056715      0.133079     -0.005384
      0.91153     14.15006      2.83198        -0.056715     -0.133079     -0.005384
      4.94048     13.37458     10.62889        -0.150137     -0.138285      0.088553
      4.94048      2.68102     10.62889        -0.150137      0.138285      0.088553
      6.23942     14.20336     10.45193         0.125496      0.050428     -0.134555
      6.23942      1.85224     10.45193         0.125496     -0.050428     -0.134555
      9.46092     10.46001     10.41879        -0.210416     -0.022523      0.092005
      9.46092      5.59559     10.41879        -0.210416      0.022523      0.092005
      1.30680      9.85475     10.36979         0.156955     -0.100465      0.001126
      1.30680      6.20085     10.36979         0.156955      0.100465      0.001126
      7.84965      1.96155      3.18293         0.022998      0.002882     -0.065579
      7.84965     14.09405      3.18293         0.022998     -0.002882     -0.065579
      7.00526      2.97893      2.28326         0.123275      0.107343     -0.215134
      7.00526     13.07667      2.28326         0.123275     -0.107343     -0.215134
      6.06858      0.00000      5.33351        -0.169662      0.000000     -0.121440
      4.39210      0.00000      6.31077        -0.123891      0.000000     -0.109555
 -----------------------------------------------------------------------------------
    total drift:                                0.023709      0.000000      0.082222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -662.7776385719 eV

  energy  without entropy=     -662.7007379181  energy(sigma->0) =     -662.73918825
 
 d Force = 0.1047114E+00[ 0.724E-01, 0.137E+00]  d Energy = 0.1052747E+00-0.563E-03
 d Force = 0.2362290E+03[ 0.237E+03, 0.235E+03]  d Ewald  = 0.2362294E+03-0.427E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.105275  1 .order   -0.104711   -0.137027   -0.072395
  (g-gl).g = 0.423E+00      g.g   = 0.473E+00  gl.gl    = 0.631E+00
 g(Force)  = 0.473E+00   g(Stress)= 0.000E+00 ortho     = 0.252E-01
 gamma     =   0.67061
 trial     =   0.27988
 opt step  =   0.59338  (harmonic =   0.59338) maximal distance =0.06622531
 next E    =  -662.817621   (d E  =  -0.14526)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8930410E-01  (-0.7111575E+01)
 number of electron     559.9999940 magnetization 
 augmentation part       34.5670268 magnetization 

  free energy =  -0.653649879334E+03  energy without entropy=  -0.653578781068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4623691E+00  (-0.4970349E+00)
 number of electron     559.9999946 magnetization 
 augmentation part       34.2633447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1438
  0.1438

  free energy =  -0.654112248408E+03  energy without entropy=  -0.654069034621E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1974993E+00  (-0.6298007E+00)
 number of electron     559.9999938 magnetization 
 augmentation part       34.7750598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3557
  0.6174  0.0940

  free energy =  -0.653914749146E+03  energy without entropy=  -0.653879371612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1237771E+00  (-0.3761718E+00)
 number of electron     559.9999941 magnetization 
 augmentation part       34.2766940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3438
  0.8397  0.0959  0.0959

  free energy =  -0.654038526199E+03  energy without entropy=  -0.653996835294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2159977E+00  (-0.2573167E+00)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6229644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4539
  0.8169  0.8169  0.0908  0.0908

  free energy =  -0.653822528491E+03  energy without entropy=  -0.653764351415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1240019E-01  (-0.1215060E-01)
 number of electron     559.9999940 magnetization 
 augmentation part       34.6521133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6678
  1.7226  0.9992  0.4347  0.0913  0.0913

  free energy =  -0.653810128297E+03  energy without entropy=  -0.653748608432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.6675617E-02  (-0.4903452E-01)
 number of electron     559.9999943 magnetization 
 augmentation part       34.4272272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  2.0355  1.0842  0.7877  0.3952  0.0913  0.0913

  free energy =  -0.653816803914E+03  energy without entropy=  -0.653745569567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1330094E-01  (-0.2555031E-01)
 number of electron     559.9999941 magnetization 
 augmentation part       34.5152781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7367
  2.2145  0.9230  0.9230  0.0913  0.0913  0.5324  0.3817

  free energy =  -0.653803502974E+03  energy without entropy=  -0.653727501090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.4754839E-02  (-0.4072565E-02)
 number of electron     559.9999940 magnetization 
 augmentation part       34.5671748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  2.3189  0.8689  0.8689  0.7826  0.0913  0.0913  0.5680  0.4343

  free energy =  -0.653798748135E+03  energy without entropy=  -0.653723802450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.8803658E-03  (-0.7308979E-03)
 number of electron     559.9999940 magnetization 
 augmentation part       34.5671748 magnetization 

  free energy =  -0.653797867769E+03  energy without entropy=  -0.653722955415E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.2427       2 -39.4035       3 -38.6038       4 -38.6038       5 -39.4022
       6 -37.5837       7 -37.3188       8 -37.3188       9 -42.3841      10 -42.3841
      11 -44.9779      12 -44.9779      13 -45.1682      14 -44.8675      15 -45.2196
      16 -45.2196      17-100.5017      18-100.5017      19-100.2838      20-100.2838
      21 -96.3025      22 -96.3025      23 -96.2607      24 -96.2607      25 -97.7118
      26 -98.0476      27 -97.6654      28 -97.6654      29 -97.9991      30 -96.1112
      31 -96.1924      32 -96.1924      33 -80.0247      34 -80.0247      35 -80.2384
      36 -80.2384      37 -80.2280      38 -80.2280      39 -80.3603      40 -80.3603
      41 -80.0869      42 -80.0869      43 -80.0663      44 -80.0663      45 -79.6997
      46 -79.6997      47 -79.4779      48 -79.4779      49 -79.9842      50 -78.8407
      51 -78.8407      52 -80.4670      53 -80.4670      54 -81.0401      55 -81.0401
      56 -79.0754      57 -79.0754      58 -77.5060      59 -76.0319      60 -76.0319
      61 -76.1969      62 -76.1969      63 -76.1337      64 -76.1337      65 -76.1157
      66 -76.1157      67 -76.0267      68 -76.0267      69 -76.3713      70 -76.3713
      71 -76.3190      72 -76.3190      73 -76.0867      74 -76.0867      75 -81.3420
      76 -79.2494      77 -82.1346      78 -78.5904      79 -78.5904      80 -82.1394
      81 -82.1394      82 -81.6567      83 -81.6567      84 -77.9173      85 -77.9173
      86 -80.1955      87 -42.5257      88 -43.6661      89 -41.4992      90 -41.4992
      91 -42.9724      92 -42.9724      93 -42.7305      94 -42.7305      95 -44.3012
      96 -44.3012      97 -44.2562      98 -44.2562      99 -44.4019     100 -44.4019
     101 -42.3524     102 -42.3524     103 -43.0671     104 -43.0671     105 -41.5569
     106 -41.3656     107 -45.1264     108 -44.7553     109 -43.0987     110 -45.7363
     111 -43.8559     112 -45.5750     113 -42.4871     114 -42.4871     115 -41.4196
     116 -41.4196     117 -45.7665     118 -45.7665     119 -45.4403     120 -45.4403
     121 -45.3270     122 -45.3270     123 -44.4147     124 -44.4147     125 -42.0023
     126 -42.0023     127 -39.8964     128 -39.8964     129 -41.3745     130 -43.5237
 
 
 
 E-fermi :  -2.1873     XC(G=0):  -4.2049     alpha+bet : -3.1975

 Fermi energy:        -2.1872563758

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1354      2.00000
      2     -32.1293      2.00000
      3     -31.3532      2.00000
      4     -31.3532      2.00000
      5     -30.3260      2.00000
      6     -30.0671      2.00000
      7     -30.0666      2.00000
      8     -29.9862      2.00000
      9     -28.9646      2.00000
     10     -28.9590      2.00000
     11     -28.7961      2.00000
     12     -28.7903      2.00000
     13     -26.7401      2.00000
     14     -26.7378      2.00000
     15     -26.6843      2.00000
     16     -26.1404      2.00000
     17     -26.1392      2.00000
     18     -25.9359      2.00000
     19     -25.7107      2.00000
     20     -25.6955      2.00000
     21     -25.1326      2.00000
     22     -25.1302      2.00000
     23     -24.8810      2.00000
     24     -24.8754      2.00000
     25     -24.8362      2.00000
     26     -24.8346      2.00000
     27     -24.8309      2.00000
     28     -24.7694      2.00000
     29     -24.7681      2.00000
     30     -24.7402      2.00000
     31     -24.7160      2.00000
     32     -24.6808      2.00000
     33     -24.6661      2.00000
     34     -24.6415      2.00000
     35     -24.6229      2.00000
     36     -24.5993      2.00000
     37     -24.5664      2.00000
     38     -24.5369      2.00000
     39     -24.4855      2.00000
     40     -24.4251      2.00000
     41     -23.7789      2.00000
     42     -23.7752      2.00000
     43     -23.4027      2.00000
     44     -23.4022      2.00000
     45     -23.1391      2.00000
     46     -23.1356      2.00000
     47     -23.1137      2.00000
     48     -22.5090      2.00000
     49     -22.5060      2.00000
     50     -22.2181      2.00000
     51     -20.8020      2.00000
     52     -20.7968      2.00000
     53     -20.6681      2.00000
     54     -20.6659      2.00000
     55     -20.6355      2.00000
     56     -20.6324      2.00000
     57     -20.6162      2.00000
     58     -20.6124      2.00000
     59     -20.4902      2.00000
     60     -20.4876      2.00000
     61     -20.3545      2.00000
     62     -20.3544      2.00000
     63     -17.9869      2.00000
     64     -17.4814      2.00000
     65     -17.3856      2.00000
     66     -17.3311      2.00000
     67     -17.2584      2.00000
     68     -16.0785      2.00000
     69     -16.0364      2.00000
     70     -16.0252      2.00000
     71     -15.6916      2.00000
     72     -15.6731      2.00000
     73     -15.6488      2.00000
     74     -15.4540      2.00000
     75     -15.4448      2.00000
     76     -15.3172      2.00000
     77     -15.0137      2.00000
     78     -14.9641      2.00000
     79     -14.9515      2.00000
     80     -14.9204      2.00000
     81     -14.8771      2.00000
     82     -14.8748      2.00000
     83     -14.8082      2.00000
     84     -14.6815      2.00000
     85     -14.6468      2.00000
     86     -14.5157      2.00000
     87     -14.4140      2.00000
     88     -14.3699      2.00000
     89     -14.3522      2.00000
     90     -13.9037      2.00000
     91     -13.8733      2.00000
     92     -13.8538      2.00000
     93     -13.8212      2.00000
     94     -13.8097      2.00000
     95     -13.7981      2.00000
     96     -13.6329      2.00000
     97     -13.6252      2.00000
     98     -13.6167      2.00000
     99     -13.6056      2.00000
    100     -13.5604      2.00000
    101     -13.5596      2.00000
    102     -13.5425      2.00000
    103     -13.4875      2.00000
    104     -13.4648      2.00000
    105     -13.2306      2.00000
    106     -13.1815      2.00000
    107     -12.9094      2.00000
    108     -12.7728      2.00000
    109     -12.6841      2.00000
    110     -12.6091      2.00000
    111     -12.4940      2.00000
    112     -12.4835      2.00000
    113     -12.4464      2.00000
    114     -12.3838      2.00000
    115     -12.3497      2.00000
    116     -12.2102      2.00000
    117     -12.1920      2.00000
    118     -12.1223      2.00000
    119     -11.8478      2.00000
    120     -11.7585      2.00000
    121     -11.7366      2.00000
    122     -11.7047      2.00000
    123     -11.6851      2.00000
    124     -11.6381      2.00000
    125     -11.4816      2.00000
    126     -11.4415      2.00000
    127     -11.3507      2.00000
    128     -11.3463      2.00000
    129     -11.3112      2.00000
    130     -11.3106      2.00000
    131     -11.1552      2.00000
    132     -11.1439      2.00000
    133     -11.0441      2.00000
    134     -10.9198      2.00000
    135     -10.8934      2.00000
    136     -10.7776      2.00000
    137     -10.7716      2.00000
    138     -10.7416      2.00000
    139     -10.7268      2.00000
    140     -10.6515      2.00000
    141     -10.2461      2.00000
    142     -10.2274      2.00000
    143     -10.2210      2.00000
    144     -10.1523      2.00000
    145     -10.1425      2.00000
    146     -10.0344      2.00000
    147      -9.6960      2.00000
    148      -9.6942      2.00000
    149      -9.5388      2.00000
    150      -9.5313      2.00000
    151      -9.3147      2.00000
    152      -9.2231      2.00000
    153      -9.1637      2.00000
    154      -9.0952      2.00000
    155      -9.0293      2.00000
    156      -9.0116      2.00000
    157      -8.9536      2.00000
    158      -8.9403      2.00000
    159      -8.9069      2.00000
    160      -8.8885      2.00000
    161      -8.8250      2.00000
    162      -8.7716      2.00000
    163      -8.6933      2.00000
    164      -8.6345      2.00000
    165      -8.6004      2.00000
    166      -8.5817      2.00000
    167      -8.5801      2.00000
    168      -8.4697      2.00000
    169      -8.4337      2.00000
    170      -8.4129      2.00000
    171      -8.4024      2.00000
    172      -8.3843      2.00000
    173      -8.3538      2.00000
    174      -8.3331      2.00000
    175      -8.3029      2.00000
    176      -8.2741      2.00000
    177      -8.2056      2.00000
    178      -8.1605      2.00000
    179      -8.1535      2.00000
    180      -8.1074      2.00000
    181      -8.0262      2.00000
    182      -7.9701      2.00000
    183      -7.9477      2.00000
    184      -7.8764      2.00000
    185      -7.8112      2.00000
    186      -7.7411      2.00000
    187      -7.7226      2.00000
    188      -7.6760      2.00000
    189      -7.5898      2.00000
    190      -7.5650      2.00000
    191      -7.4283      2.00000
    192      -7.4041      2.00000
    193      -7.3846      2.00000
    194      -7.3557      2.00000
    195      -7.3279      2.00000
    196      -7.3077      2.00000
    197      -7.2843      2.00000
    198      -7.1825      2.00000
    199      -7.1480      2.00000
    200      -7.1267      2.00000
    201      -6.9440      2.00000
    202      -6.9412      2.00000
    203      -6.7857      2.00000
    204      -6.7201      2.00000
    205      -6.5773      2.00000
    206      -6.5726      2.00000
    207      -6.5384      2.00000
    208      -6.5337      2.00000
    209      -6.5101      2.00000
    210      -6.4757      2.00000
    211      -6.4082      2.00000
    212      -6.3832      2.00000
    213      -6.3433      2.00000
    214      -6.3118      2.00000
    215      -6.2609      2.00000
    216      -6.2526      2.00000
    217      -6.2237      2.00000
    218      -6.1980      2.00000
    219      -5.9089      2.00000
    220      -5.7885      2.00000
    221      -5.7735      2.00000
    222      -5.7324      2.00000
    223      -5.7279      2.00000
    224      -5.7207      2.00000
    225      -5.6855      2.00000
    226      -5.6305      2.00000
    227      -5.6125      2.00000
    228      -5.6084      2.00000
    229      -5.5267      2.00000
    230      -5.5249      2.00000
    231      -5.4824      2.00000
    232      -5.3872      2.00000
    233      -5.3867      2.00000
    234      -5.3022      2.00000
    235      -5.2860      2.00000
    236      -5.2498      2.00000
    237      -5.1796      2.00000
    238      -5.0310      2.00000
    239      -4.8713      2.00000
    240      -4.7644      2.00000
    241      -4.7464      2.00000
    242      -4.6953      2.00000
    243      -4.6749      2.00000
    244      -4.6365      2.00000
    245      -4.6318      2.00000
    246      -4.5933      2.00000
    247      -4.4890      2.00000
    248      -4.4627      2.00000
    249      -4.3724      2.00000
    250      -4.3675      2.00000
    251      -4.3493      2.00000
    252      -4.3039      2.00000
    253      -4.2616      2.00000
    254      -4.2431      2.00000
    255      -4.2070      2.00000
    256      -4.1937      2.00000
    257      -4.1588      2.00000
    258      -4.1205      2.00000
    259      -4.0501      2.00000
    260      -4.0288      2.00000
    261      -3.9965      2.00000
    262      -3.9850      2.00000
    263      -3.9686      2.00000
    264      -3.8229      2.00000
    265      -3.8215      2.00000
    266      -3.7997      2.00000
    267      -3.7396      2.00000
    268      -3.6757      2.00000
    269      -2.6573      2.00000
    270      -2.6326      2.00000
    271      -2.5505      2.00000
    272      -2.5404      2.00000
    273      -2.5200      2.00000
    274      -2.5190      2.00000
    275      -2.4178      2.00000
    276      -2.4079      2.00000
    277      -2.3854      2.00000
    278      -2.3225      1.99987
    279      -2.2724      1.98400
    280      -2.1869      0.99130
    281      -2.1704      0.63429
    282      -2.1464      0.24757
    283      -1.1913      0.00000
    284      -0.7035      0.00000
    285      -0.4087      0.00000
    286      -0.3802      0.00000
    287      -0.3599      0.00000
    288      -0.0854      0.00000
    289       0.1081      0.00000
    290       0.4756      0.00000
    291       0.5128      0.00000
    292       0.6321      0.00000
    293       0.8898      0.00000
    294       1.1297      0.00000
    295       1.1766      0.00000
    296       1.2711      0.00000
    297       1.3825      0.00000
    298       1.4148      0.00000
    299       1.5773      0.00000
    300       1.6836      0.00000
    301       1.7273      0.00000
    302       1.7684      0.00000
    303       1.8427      0.00000
    304       1.8478      0.00000
    305       1.9451      0.00000
    306       1.9828      0.00000
    307       2.0971      0.00000
    308       2.1377      0.00000
    309       2.1713      0.00000
    310       2.2566      0.00000
    311       2.3026      0.00000
    312       2.3586      0.00000
    313       2.3778      0.00000
    314       2.3954      0.00000
    315       2.5091      0.00000
    316       2.5776      0.00000
    317       2.6086      0.00000
    318       2.6453      0.00000
    319       2.6808      0.00000
    320       2.7481      0.00000
    321       2.7534      0.00000
    322       2.8404      0.00000
    323       2.8541      0.00000
    324       2.8790      0.00000
    325       2.9289      0.00000
    326       2.9744      0.00000
    327       3.0178      0.00000
    328       3.0339      0.00000
    329       3.0570      0.00000
    330       3.0698      0.00000
    331       3.1176      0.00000
    332       3.1290      0.00000
    333       3.1880      0.00000
    334       3.2019      0.00000
    335       3.2786      0.00000
    336       3.3456      0.00000
    337       3.3537      0.00000
    338       3.3780      0.00000
    339       3.3890      0.00000
    340       3.4240      0.00000
    341       3.5099      0.00000
    342       3.5479      0.00000
    343       3.5897      0.00000
    344       3.6352      0.00000
    345       3.6932      0.00000
    346       3.7251      0.00000
    347       3.7598      0.00000
    348       3.7921      0.00000
    349       3.8334      0.00000
    350       3.8953      0.00000
    351       3.8957      0.00000
    352       3.9706      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1354      2.00000
      2     -32.1293      2.00000
      3     -31.3532      2.00000
      4     -31.3532      2.00000
      5     -30.3260      2.00000
      6     -30.0671      2.00000
      7     -30.0666      2.00000
      8     -29.9862      2.00000
      9     -28.9644      2.00000
     10     -28.9588      2.00000
     11     -28.7963      2.00000
     12     -28.7905      2.00000
     13     -26.7401      2.00000
     14     -26.7378      2.00000
     15     -26.6843      2.00000
     16     -26.1405      2.00000
     17     -26.1393      2.00000
     18     -25.9359      2.00000
     19     -25.7107      2.00000
     20     -25.6956      2.00000
     21     -25.1333      2.00000
     22     -25.1307      2.00000
     23     -24.8818      2.00000
     24     -24.8758      2.00000
     25     -24.8351      2.00000
     26     -24.8348      2.00000
     27     -24.8311      2.00000
     28     -24.7692      2.00000
     29     -24.7679      2.00000
     30     -24.7384      2.00000
     31     -24.7133      2.00000
     32     -24.6732      2.00000
     33     -24.6607      2.00000
     34     -24.6465      2.00000
     35     -24.6257      2.00000
     36     -24.6007      2.00000
     37     -24.5692      2.00000
     38     -24.5389      2.00000
     39     -24.4870      2.00000
     40     -24.4257      2.00000
     41     -23.7787      2.00000
     42     -23.7751      2.00000
     43     -23.4028      2.00000
     44     -23.4023      2.00000
     45     -23.1394      2.00000
     46     -23.1359      2.00000
     47     -23.1137      2.00000
     48     -22.5086      2.00000
     49     -22.5056      2.00000
     50     -22.2181      2.00000
     51     -20.8016      2.00000
     52     -20.7964      2.00000
     53     -20.6675      2.00000
     54     -20.6656      2.00000
     55     -20.6366      2.00000
     56     -20.6337      2.00000
     57     -20.6168      2.00000
     58     -20.6126      2.00000
     59     -20.4901      2.00000
     60     -20.4874      2.00000
     61     -20.3541      2.00000
     62     -20.3540      2.00000
     63     -17.9861      2.00000
     64     -17.4815      2.00000
     65     -17.3855      2.00000
     66     -17.3326      2.00000
     67     -17.2582      2.00000
     68     -16.0784      2.00000
     69     -16.0362      2.00000
     70     -16.0250      2.00000
     71     -15.6915      2.00000
     72     -15.6737      2.00000
     73     -15.6478      2.00000
     74     -15.4537      2.00000
     75     -15.4447      2.00000
     76     -15.3175      2.00000
     77     -15.0005      2.00000
     78     -14.9628      2.00000
     79     -14.9591      2.00000
     80     -14.9230      2.00000
     81     -14.8767      2.00000
     82     -14.8743      2.00000
     83     -14.8089      2.00000
     84     -14.6775      2.00000
     85     -14.6484      2.00000
     86     -14.5189      2.00000
     87     -14.4082      2.00000
     88     -14.3769      2.00000
     89     -14.3587      2.00000
     90     -13.9074      2.00000
     91     -13.8735      2.00000
     92     -13.8539      2.00000
     93     -13.8209      2.00000
     94     -13.8135      2.00000
     95     -13.7981      2.00000
     96     -13.6352      2.00000
     97     -13.6236      2.00000
     98     -13.6135      2.00000
     99     -13.6116      2.00000
    100     -13.5613      2.00000
    101     -13.5599      2.00000
    102     -13.5442      2.00000
    103     -13.4814      2.00000
    104     -13.4655      2.00000
    105     -13.2191      2.00000
    106     -13.1729      2.00000
    107     -12.8938      2.00000
    108     -12.7981      2.00000
    109     -12.6860      2.00000
    110     -12.5928      2.00000
    111     -12.5170      2.00000
    112     -12.4803      2.00000
    113     -12.4092      2.00000
    114     -12.3580      2.00000
    115     -12.2960      2.00000
    116     -12.2803      2.00000
    117     -12.2693      2.00000
    118     -12.0951      2.00000
    119     -11.8467      2.00000
    120     -11.7635      2.00000
    121     -11.7386      2.00000
    122     -11.7098      2.00000
    123     -11.6926      2.00000
    124     -11.6390      2.00000
    125     -11.4762      2.00000
    126     -11.4380      2.00000
    127     -11.3496      2.00000
    128     -11.3456      2.00000
    129     -11.3052      2.00000
    130     -11.2984      2.00000
    131     -11.1645      2.00000
    132     -11.1483      2.00000
    133     -11.0348      2.00000
    134     -10.9054      2.00000
    135     -10.8865      2.00000
    136     -10.7846      2.00000
    137     -10.7707      2.00000
    138     -10.7497      2.00000
    139     -10.7392      2.00000
    140     -10.6522      2.00000
    141     -10.2513      2.00000
    142     -10.2274      2.00000
    143     -10.2274      2.00000
    144     -10.1568      2.00000
    145     -10.1440      2.00000
    146     -10.0277      2.00000
    147      -9.6954      2.00000
    148      -9.6937      2.00000
    149      -9.4710      2.00000
    150      -9.4640      2.00000
    151      -9.2898      2.00000
    152      -9.2334      2.00000
    153      -9.1909      2.00000
    154      -9.1746      2.00000
    155      -9.1195      2.00000
    156      -9.0630      2.00000
    157      -8.9586      2.00000
    158      -8.9301      2.00000
    159      -8.8816      2.00000
    160      -8.8361      2.00000
    161      -8.8046      2.00000
    162      -8.7166      2.00000
    163      -8.7030      2.00000
    164      -8.6862      2.00000
    165      -8.5926      2.00000
    166      -8.5459      2.00000
    167      -8.5376      2.00000
    168      -8.5093      2.00000
    169      -8.4571      2.00000
    170      -8.4460      2.00000
    171      -8.4448      2.00000
    172      -8.3786      2.00000
    173      -8.3757      2.00000
    174      -8.2980      2.00000
    175      -8.2942      2.00000
    176      -8.2821      2.00000
    177      -8.1721      2.00000
    178      -8.1478      2.00000
    179      -8.1414      2.00000
    180      -8.0977      2.00000
    181      -7.9830      2.00000
    182      -7.9696      2.00000
    183      -7.9258      2.00000
    184      -7.8564      2.00000
    185      -7.8315      2.00000
    186      -7.7506      2.00000
    187      -7.7413      2.00000
    188      -7.6915      2.00000
    189      -7.5946      2.00000
    190      -7.5607      2.00000
    191      -7.4393      2.00000
    192      -7.3889      2.00000
    193      -7.3861      2.00000
    194      -7.3771      2.00000
    195      -7.3236      2.00000
    196      -7.3143      2.00000
    197      -7.2721      2.00000
    198      -7.1860      2.00000
    199      -7.1537      2.00000
    200      -7.1391      2.00000
    201      -6.9393      2.00000
    202      -6.9307      2.00000
    203      -6.7815      2.00000
    204      -6.7381      2.00000
    205      -6.6017      2.00000
    206      -6.5833      2.00000
    207      -6.5363      2.00000
    208      -6.5355      2.00000
    209      -6.4889      2.00000
    210      -6.4870      2.00000
    211      -6.4388      2.00000
    212      -6.4024      2.00000
    213      -6.3709      2.00000
    214      -6.3135      2.00000
    215      -6.2342      2.00000
    216      -6.2198      2.00000
    217      -6.1742      2.00000
    218      -6.1574      2.00000
    219      -5.9080      2.00000
    220      -5.8218      2.00000
    221      -5.7968      2.00000
    222      -5.7721      2.00000
    223      -5.7328      2.00000
    224      -5.7224      2.00000
    225      -5.6868      2.00000
    226      -5.6189      2.00000
    227      -5.5657      2.00000
    228      -5.5637      2.00000
    229      -5.5363      2.00000
    230      -5.5159      2.00000
    231      -5.4795      2.00000
    232      -5.3969      2.00000
    233      -5.3864      2.00000
    234      -5.3171      2.00000
    235      -5.2762      2.00000
    236      -5.2425      2.00000
    237      -5.2040      2.00000
    238      -5.0317      2.00000
    239      -4.8559      2.00000
    240      -4.7396      2.00000
    241      -4.7341      2.00000
    242      -4.7053      2.00000
    243      -4.7044      2.00000
    244      -4.6556      2.00000
    245      -4.6455      2.00000
    246      -4.5487      2.00000
    247      -4.5135      2.00000
    248      -4.4986      2.00000
    249      -4.3857      2.00000
    250      -4.3760      2.00000
    251      -4.3016      2.00000
    252      -4.3007      2.00000
    253      -4.2583      2.00000
    254      -4.2285      2.00000
    255      -4.2207      2.00000
    256      -4.2031      2.00000
    257      -4.1577      2.00000
    258      -4.1323      2.00000
    259      -4.0760      2.00000
    260      -4.0395      2.00000
    261      -4.0229      2.00000
    262      -3.9957      2.00000
    263      -3.9640      2.00000
    264      -3.8291      2.00000
    265      -3.8290      2.00000
    266      -3.7990      2.00000
    267      -3.7426      2.00000
    268      -3.6744      2.00000
    269      -2.6574      2.00000
    270      -2.6340      2.00000
    271      -2.5493      2.00000
    272      -2.5412      2.00000
    273      -2.4983      2.00000
    274      -2.4974      2.00000
    275      -2.4029      2.00000
    276      -2.3784      2.00000
    277      -2.2724      1.98400
    278      -2.2429      1.88478
    279      -2.2258      1.72379
    280      -2.2015      1.31231
    281      -2.1970      1.21763
    282      -2.1053      0.02048
    283      -1.4468      0.00000
    284      -0.9049      0.00000
    285      -0.9043      0.00000
    286      -0.7937      0.00000
    287       0.3836      0.00000
    288       0.4390      0.00000
    289       0.5162      0.00000
    290       0.5652      0.00000
    291       0.6716      0.00000
    292       0.7195      0.00000
    293       0.8043      0.00000
    294       0.8801      0.00000
    295       1.0429      0.00000
    296       1.2268      0.00000
    297       1.3829      0.00000
    298       1.4201      0.00000
    299       1.5711      0.00000
    300       1.6812      0.00000
    301       1.6911      0.00000
    302       1.7911      0.00000
    303       1.8730      0.00000
    304       1.8924      0.00000
    305       1.9741      0.00000
    306       2.0428      0.00000
    307       2.0480      0.00000
    308       2.0750      0.00000
    309       2.1631      0.00000
    310       2.1638      0.00000
    311       2.3129      0.00000
    312       2.3992      0.00000
    313       2.4355      0.00000
    314       2.4456      0.00000
    315       2.4554      0.00000
    316       2.5755      0.00000
    317       2.6293      0.00000
    318       2.6387      0.00000
    319       2.6675      0.00000
    320       2.7126      0.00000
    321       2.7485      0.00000
    322       2.7529      0.00000
    323       2.7863      0.00000
    324       2.8292      0.00000
    325       2.8728      0.00000
    326       2.9087      0.00000
    327       2.9750      0.00000
    328       3.0099      0.00000
    329       3.0748      0.00000
    330       3.0819      0.00000
    331       3.1102      0.00000
    332       3.1142      0.00000
    333       3.1536      0.00000
    334       3.3040      0.00000
    335       3.3332      0.00000
    336       3.3376      0.00000
    337       3.3898      0.00000
    338       3.4123      0.00000
    339       3.4488      0.00000
    340       3.4599      0.00000
    341       3.4950      0.00000
    342       3.5534      0.00000
    343       3.5965      0.00000
    344       3.6273      0.00000
    345       3.6665      0.00000
    346       3.6804      0.00000
    347       3.7374      0.00000
    348       3.7729      0.00000
    349       3.8115      0.00000
    350       3.8206      0.00000
    351       3.8994      0.00000
    352       3.9203      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.671  -0.263  -0.000  -0.006   0.001  -0.000  -0.006   0.001
 -0.263  -1.886  -0.000  -0.008   0.002  -0.000  -0.008   0.002
 -0.000  -0.000 -17.246   0.000   0.000 -16.982   0.000   0.000
 -0.006  -0.008   0.000 -17.256  -0.007   0.000 -16.992  -0.007
  0.001   0.002   0.000  -0.007 -17.257   0.000  -0.007 -16.993
 -0.000  -0.000 -16.982   0.000   0.000 -16.715   0.000   0.000
 -0.006  -0.008   0.000 -16.992  -0.007   0.000 -16.725  -0.007
  0.001   0.002   0.000  -0.007 -16.993   0.000  -0.007 -16.725
  0.000   0.000   0.002  -0.000  -0.000   0.002  -0.000  -0.000
  0.000   0.000  -0.007  -0.000  -0.000  -0.007  -0.000  -0.000
 -0.002  -0.000  -0.000  -0.009  -0.001  -0.000  -0.009  -0.001
 -0.006  -0.001  -0.000   0.002  -0.007  -0.000   0.002  -0.007
 -0.004  -0.001  -0.000  -0.000   0.002  -0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.130   0.035   0.000   0.132  -0.036   0.000   0.000   0.001   0.004   0.003
 -0.003   0.266   0.000   0.277  -0.082   0.000  -0.202   0.062   0.000   0.000  -0.002  -0.023  -0.016
  0.000   0.000   4.219   0.000   0.000  -2.146   0.000   0.000  -0.042   0.085   0.000   0.000   0.000
 -0.130   0.277   0.000   3.382  -0.822   0.000  -1.439   0.730   0.000   0.000   0.073  -0.045  -0.043
  0.035  -0.082   0.000  -0.822   3.060   0.000   0.729  -1.130   0.000   0.000  -0.011   0.002   0.022
  0.000   0.000  -2.146   0.000   0.000   2.089   0.000   0.000   0.035  -0.065   0.000   0.000   0.000
  0.132  -0.202   0.000  -1.439   0.729   0.000   1.505  -0.640   0.000   0.000  -0.049   0.037   0.038
 -0.036   0.062   0.000   0.730  -1.130   0.000  -0.640   1.210   0.000   0.000   0.011   0.010  -0.023
  0.000   0.000  -0.042   0.000   0.000   0.035   0.000   0.000   0.010  -0.005   0.000   0.000   0.000
  0.000   0.000   0.085   0.000   0.000  -0.065   0.000   0.000  -0.005   0.015   0.000   0.000   0.000
  0.001  -0.002   0.000   0.073  -0.011   0.000  -0.049   0.011   0.000   0.000   0.004  -0.002  -0.000
  0.004  -0.023   0.000  -0.045   0.002   0.000   0.037   0.010   0.000   0.000  -0.002   0.005   0.000
  0.003  -0.016   0.000  -0.043   0.022   0.000   0.038  -0.023   0.000   0.000  -0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194132
  Edisp (eV):   -9.01968

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  103678.95470102795.45767************    -0.00000     0.00000   183.66093
  Hartree112749.06120112302.55456************     0.00000    -0.00000   215.96537
  E(xc)   -2503.06122 -2505.44522 -2502.76552    -0.00000    -0.00000     0.89366
  Local  ************************208059.30405     0.00000     0.00000  -389.85612
  n-local  -661.60641  -668.22267  -674.54607    -0.00000     0.00000    -8.29956
  augment   148.17712   160.27886   160.28926     0.00000     0.00000    -1.06855
  Kinetic 10129.15472 10305.55142 10262.64065     0.00000     0.00000    -5.07455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.40556    -9.66955    -7.12808    -0.00000     0.00000     0.00181
  -------------------------------------------------------------------------------------
  Total      12.50248    12.99704     1.07527     0.00000     0.00000    -3.77701
  in kB       5.43661     5.65167     0.46757     0.00000     0.00000    -1.64240
  external pressure =        3.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.137E+03 0.168E-11 0.755E+03   -.136E+03 -.989E-12 -.758E+03   -.866E+00 0.000E+00 0.321E+01   0.109E+00 0.110E-11 -.233E+00
   -.107E+03 -.507E-11 0.145E+02   0.107E+03 -.233E-11 -.176E+02   0.757E-01 0.000E+00 0.303E+01   0.176E-01 0.799E-12 -.599E-01
   0.557E+02 -.737E+02 0.901E+02   -.560E+02 0.730E+02 -.939E+02   0.239E+00 0.629E+00 0.375E+01   0.100E-01 -.221E-01 -.253E-01
   0.557E+02 0.737E+02 0.901E+02   -.560E+02 -.730E+02 -.939E+02   0.239E+00 -.629E+00 0.375E+01   0.100E-01 0.221E-01 -.253E-01
   -.827E+02 0.482E-12 0.549E+02   0.834E+02 -.362E-11 -.572E+02   -.608E+00 0.000E+00 0.241E+01   -.106E-01 -.181E-11 -.711E-01
   0.835E+02 0.205E-11 0.736E+03   -.832E+02 -.384E-11 -.741E+03   -.279E+00 0.000E+00 0.424E+01   -.898E-01 -.104E-11 0.845E-01
   -.604E+02 -.911E+02 0.734E+03   0.608E+02 0.909E+02 -.738E+03   -.175E+00 0.219E+00 0.390E+01   -.164E+00 0.803E-01 -.967E-01
   -.604E+02 0.911E+02 0.734E+03   0.608E+02 -.909E+02 -.738E+03   -.175E+00 -.219E+00 0.390E+01   -.164E+00 -.803E-01 -.967E-01
   0.450E+01 -.105E+01 0.940E+02   -.434E+01 0.462E+00 -.957E+02   -.598E-02 0.359E+00 0.159E+01   0.407E-02 -.109E-01 -.372E-01
   0.450E+01 0.105E+01 0.940E+02   -.434E+01 -.462E+00 -.957E+02   -.598E-02 -.359E+00 0.159E+01   0.407E-02 0.109E-01 -.372E-01
   0.364E+01 0.129E+02 -.240E+03   -.345E+01 -.123E+02 0.240E+03   -.141E+00 -.521E+00 0.886E+00   -.825E-03 -.132E-02 -.787E-02
   0.364E+01 -.129E+02 -.240E+03   -.345E+01 0.123E+02 0.240E+03   -.141E+00 0.521E+00 0.886E+00   -.825E-03 0.132E-02 -.787E-02
   0.117E+02 -.177E-12 -.273E+03   -.128E+02 -.244E-12 0.271E+03   0.129E+01 0.000E+00 0.186E+01   -.381E-02 -.144E-12 -.700E-03
   0.256E+02 -.149E-12 -.289E+03   -.259E+02 0.112E-12 0.288E+03   0.352E+00 0.000E+00 0.144E+01   0.540E-02 0.168E-12 -.694E-02
   0.410E+01 -.185E+02 -.228E+03   -.463E+01 0.171E+02 0.227E+03   0.538E+00 0.138E+01 0.839E+00   -.889E-04 -.256E-02 -.300E-02
   0.410E+01 0.185E+02 -.228E+03   -.463E+01 -.171E+02 0.227E+03   0.538E+00 -.138E+01 0.839E+00   -.889E-04 0.256E-02 -.300E-02
   0.882E+01 -.644E+00 -.397E+03   -.707E+01 0.393E+00 0.390E+03   -.214E+01 -.906E-01 0.698E+01   -.824E-03 -.523E-02 -.488E-01
   0.882E+01 0.644E+00 -.397E+03   -.707E+01 -.393E+00 0.390E+03   -.214E+01 0.906E-01 0.698E+01   -.824E-03 0.523E-02 -.488E-01
   -.307E+01 -.821E+01 -.412E+03   0.450E+01 0.864E+01 0.406E+03   -.182E+01 -.100E+00 0.653E+01   0.129E-01 -.121E-01 -.389E-01
   -.307E+01 0.821E+01 -.412E+03   0.450E+01 -.864E+01 0.406E+03   -.182E+01 0.100E+00 0.653E+01   0.129E-01 0.121E-01 -.389E-01
   0.117E+02 0.556E+01 0.770E+03   -.120E+02 -.691E+01 -.775E+03   0.421E+00 0.183E+01 0.563E+01   -.877E-03 0.427E-01 -.155E+00
   0.117E+02 -.556E+01 0.770E+03   -.120E+02 0.691E+01 -.775E+03   0.421E+00 -.183E+01 0.563E+01   -.877E-03 -.427E-01 -.155E+00
   -.487E+01 0.180E+02 0.752E+03   0.363E+01 -.182E+02 -.755E+03   0.131E+01 0.333E+00 0.344E+01   -.337E-01 0.440E-01 0.103E+00
   -.487E+01 -.180E+02 0.752E+03   0.363E+01 0.182E+02 -.755E+03   0.131E+01 -.333E+00 0.344E+01   -.337E-01 -.440E-01 0.103E+00
   0.805E+02 -.118E-11 0.213E+02   -.806E+02 -.720E-11 -.217E+02   0.149E+00 0.000E+00 0.534E+00   -.279E-02 0.548E-12 -.791E-01
   -.545E+02 0.716E-12 -.545E+03   0.548E+02 0.457E-12 0.545E+03   -.281E+00 0.000E+00 0.746E+00   0.134E-02 0.904E-12 -.234E-01
   -.495E+02 -.103E+03 -.212E+03   0.499E+02 0.103E+03 0.211E+03   -.331E+00 -.161E+00 0.844E+00   -.216E-02 -.131E-01 -.415E-01
   -.495E+02 0.103E+03 -.212E+03   0.499E+02 -.103E+03 0.211E+03   -.331E+00 0.161E+00 0.844E+00   -.216E-02 0.131E-01 -.415E-01
   -.927E+01 0.534E-12 0.342E+03   0.100E+02 -.242E-11 -.345E+03   -.613E+00 0.000E+00 0.224E+01   0.257E-01 -.148E-11 0.115E-01
   0.498E+02 0.157E-11 0.782E+03   -.504E+02 -.280E-11 -.783E+03   0.803E+00 0.000E+00 0.174E+01   -.324E-01 -.117E-11 -.218E-01
   0.502E+01 -.917E+02 0.498E+03   -.551E+01 0.914E+02 -.499E+03   0.497E+00 0.360E+00 0.157E+01   0.389E-01 0.517E-01 -.362E-01
   0.502E+01 0.917E+02 0.498E+03   -.551E+01 -.914E+02 -.499E+03   0.497E+00 -.360E+00 0.157E+01   0.389E-01 -.517E-01 -.362E-01
   -.559E+02 -.217E+03 -.730E+03   0.588E+02 0.247E+03 0.753E+03   -.290E+01 -.302E+02 -.228E+02   0.683E-02 -.158E-01 -.158E-01
   -.559E+02 0.217E+03 -.730E+03   0.588E+02 -.247E+03 0.753E+03   -.290E+01 0.302E+02 -.228E+02   0.683E-02 0.158E-01 -.158E-01
   -.488E+02 0.239E+03 -.672E+03   0.508E+02 -.273E+03 0.689E+03   -.209E+01 0.336E+02 -.179E+02   -.146E-01 -.116E-01 -.393E-01
   -.488E+02 -.239E+03 -.672E+03   0.508E+02 0.273E+03 0.689E+03   -.209E+01 -.336E+02 -.179E+02   -.146E-01 0.116E-01 -.393E-01
   0.258E+03 -.297E+02 -.394E+03   -.298E+03 0.368E+02 0.385E+03   0.396E+02 -.702E+01 0.876E+01   -.564E-02 -.593E-02 -.626E-01
   0.258E+03 0.297E+02 -.394E+03   -.298E+03 -.368E+02 0.385E+03   0.396E+02 0.702E+01 0.876E+01   -.564E-02 0.593E-02 -.626E-01
   -.751E+02 -.179E+03 -.673E+03   0.917E+02 0.205E+03 0.692E+03   -.165E+02 -.260E+02 -.182E+02   -.632E-02 -.128E-01 -.344E-01
   -.751E+02 0.179E+03 -.673E+03   0.917E+02 -.205E+03 0.692E+03   -.165E+02 0.260E+02 -.182E+02   -.632E-02 0.128E-01 -.344E-01
   -.793E+02 0.187E+03 -.629E+03   0.956E+02 -.219E+03 0.643E+03   -.160E+02 0.323E+02 -.137E+02   0.333E-02 0.310E-02 -.295E-01
   -.793E+02 -.187E+03 -.629E+03   0.956E+02 0.219E+03 0.643E+03   -.160E+02 -.323E+02 -.137E+02   0.333E-02 -.310E-02 -.295E-01
   0.245E+03 0.213E+02 -.460E+03   -.283E+03 -.282E+02 0.456E+03   0.387E+02 0.692E+01 0.370E+01   0.750E-02 -.394E-02 -.522E-01
   0.245E+03 -.213E+02 -.460E+03   -.283E+03 0.282E+02 0.456E+03   0.387E+02 -.692E+01 0.370E+01   0.750E-02 0.394E-02 -.522E-01
   -.952E+02 -.356E+02 0.899E+02   0.115E+03 0.371E+02 -.140E+03   -.201E+02 -.134E+01 0.499E+02   0.137E-01 -.105E-01 -.453E-01
   -.952E+02 0.356E+02 0.899E+02   0.115E+03 -.371E+02 -.140E+03   -.201E+02 0.134E+01 0.499E+02   0.137E-01 0.105E-01 -.453E-01
   -.671E+02 -.824E+00 0.109E+03   0.819E+02 0.355E+01 -.160E+03   -.146E+02 -.275E+01 0.516E+02   0.170E-01 -.845E-02 -.182E-01
   -.671E+02 0.824E+00 0.109E+03   0.819E+02 -.355E+01 -.160E+03   -.146E+02 0.275E+01 0.516E+02   0.170E-01 0.845E-02 -.182E-01
   0.756E+02 0.312E-11 -.636E+03   -.502E+02 -.131E-12 0.649E+03   -.255E+02 0.000E+00 -.128E+02   -.140E-01 0.564E-12 -.354E-01
   0.719E+01 0.875E+02 -.158E+02   -.546E+01 -.497E+02 0.161E+02   -.183E+01 -.378E+02 -.308E+00   0.270E-01 -.131E-01 -.608E-01
   0.719E+01 -.875E+02 -.158E+02   -.546E+01 0.497E+02 0.161E+02   -.183E+01 0.378E+02 -.308E+00   0.270E-01 0.131E-01 -.608E-01
   -.101E+03 -.442E+02 -.819E+03   0.122E+03 0.301E+02 0.847E+03   -.205E+02 0.141E+02 -.284E+02   -.175E-01 -.135E-01 -.834E-02
   -.101E+03 0.442E+02 -.819E+03   0.122E+03 -.301E+02 0.847E+03   -.205E+02 -.141E+02 -.284E+02   -.175E-01 0.135E-01 -.834E-02
   -.776E+02 0.193E+02 -.781E+03   0.823E+02 0.358E+01 0.809E+03   -.433E+01 -.232E+02 -.287E+02   -.283E-01 -.669E-02 -.409E-02
   -.776E+02 -.193E+02 -.781E+03   0.823E+02 -.358E+01 0.809E+03   -.433E+01 0.232E+02 -.287E+02   -.283E-01 0.669E-02 -.409E-02
   0.191E+02 0.487E+02 0.418E+02   -.438E+02 -.314E+02 -.621E+02   0.249E+02 -.174E+02 0.203E+02   -.553E-02 -.185E-01 -.993E-01
   0.191E+02 -.487E+02 0.418E+02   -.438E+02 0.314E+02 -.621E+02   0.249E+02 0.174E+02 0.203E+02   -.553E-02 0.185E-01 -.993E-01
   -.992E+01 -.372E-12 0.613E+03   -.200E+02 -.134E-11 -.649E+03   0.301E+02 0.000E+00 0.353E+02   -.451E-01 0.271E-12 -.760E-01
   0.677E+02 -.236E+03 0.983E+03   -.845E+02 0.275E+03 -.101E+04   0.168E+02 -.392E+02 0.252E+02   -.658E-01 0.136E+00 -.283E-01
   0.677E+02 0.236E+03 0.983E+03   -.845E+02 -.275E+03 -.101E+04   0.168E+02 0.392E+02 0.252E+02   -.658E-01 -.136E+00 -.283E-01
   0.837E+02 0.302E+03 0.839E+03   -.104E+03 -.347E+03 -.844E+03   0.202E+02 0.455E+02 0.507E+01   0.108E+00 0.166E+00 -.444E-01
   0.837E+02 -.302E+03 0.839E+03   -.104E+03 0.347E+03 -.844E+03   0.202E+02 -.455E+02 0.507E+01   0.108E+00 -.166E+00 -.444E-01
   -.243E+03 -.162E+02 0.983E+03   0.287E+03 0.174E+02 -.101E+04   -.436E+02 -.141E+01 0.230E+02   -.192E+00 0.696E-01 0.752E-02
   -.243E+03 0.162E+02 0.983E+03   0.287E+03 -.174E+02 -.101E+04   -.436E+02 0.141E+01 0.230E+02   -.192E+00 -.696E-01 0.752E-02
   0.185E+03 -.164E+03 0.985E+03   -.212E+03 0.196E+03 -.101E+04   0.269E+02 -.325E+02 0.255E+02   0.950E-01 -.281E-01 0.112E-01
   0.185E+03 0.164E+03 0.985E+03   -.212E+03 -.196E+03 -.101E+04   0.269E+02 0.325E+02 0.255E+02   0.950E-01 0.281E-01 0.112E-01
   0.676E+02 0.231E+03 0.101E+04   -.785E+02 -.270E+03 -.104E+04   0.109E+02 0.382E+02 0.299E+02   -.404E-01 -.439E-02 -.241E-01
   0.676E+02 -.231E+03 0.101E+04   -.785E+02 0.270E+03 -.104E+04   0.109E+02 -.382E+02 0.299E+02   -.404E-01 0.439E-02 -.241E-01
   -.248E+03 0.312E+02 0.799E+03   0.290E+03 -.280E+02 -.808E+03   -.421E+02 -.333E+01 0.951E+01   0.151E+00 0.689E-01 0.115E-01
   -.248E+03 -.312E+02 0.799E+03   0.290E+03 0.280E+02 -.808E+03   -.421E+02 0.333E+01 0.951E+01   0.151E+00 -.689E-01 0.115E-01
   -.118E+01 -.116E+03 0.298E+03   0.610E+01 0.132E+03 -.269E+03   -.504E+01 -.165E+02 -.283E+02   -.143E-01 0.957E-02 -.229E+00
   -.118E+01 0.116E+03 0.298E+03   0.610E+01 -.132E+03 -.269E+03   -.504E+01 0.165E+02 -.283E+02   -.143E-01 -.957E-02 -.229E+00
   0.115E+03 0.666E+02 0.292E+03   -.130E+03 -.700E+02 -.256E+03   0.149E+02 0.327E+01 -.360E+02   -.573E-01 0.260E-01 0.819E-01
   0.115E+03 -.666E+02 0.292E+03   -.130E+03 0.700E+02 -.256E+03   0.149E+02 -.327E+01 -.360E+02   -.573E-01 -.260E-01 0.819E-01
   0.485E+01 0.482E-12 -.893E+03   -.351E+02 0.328E-12 0.873E+03   0.303E+02 0.000E+00 0.198E+02   0.112E-03 0.839E-12 0.606E-02
   0.639E+02 0.156E-12 -.725E+03   -.459E+02 -.670E-12 0.706E+03   -.183E+02 0.000E+00 0.202E+02   -.896E-02 -.535E-12 -.173E-01
   -.132E+02 0.651E-12 -.882E+03   -.162E+02 -.454E-12 0.861E+03   0.296E+02 0.000E+00 0.208E+02   -.388E-01 -.152E-12 0.401E-01
   -.199E+02 0.499E+02 0.391E+03   0.280E+01 -.231E+02 -.402E+03   0.173E+02 -.270E+02 0.112E+02   -.351E-01 0.526E-01 -.787E-01
   -.199E+02 -.499E+02 0.391E+03   0.280E+01 0.231E+02 -.402E+03   0.173E+02 0.270E+02 0.112E+02   -.351E-01 -.526E-01 -.787E-01
   0.446E+01 0.188E+02 -.879E+03   0.155E+02 -.491E+02 0.870E+03   -.200E+02 0.305E+02 0.946E+01   0.970E-02 -.402E-01 0.221E-01
   0.446E+01 -.188E+02 -.879E+03   0.155E+02 0.491E+02 0.870E+03   -.200E+02 -.305E+02 0.946E+01   0.970E-02 0.402E-01 0.221E-01
   0.386E+01 -.635E+01 -.876E+03   0.118E+02 0.353E+02 0.870E+03   -.156E+02 -.294E+02 0.692E+01   -.832E-02 0.693E-02 0.242E-02
   0.386E+01 0.635E+01 -.876E+03   0.118E+02 -.353E+02 0.870E+03   -.156E+02 0.294E+02 0.692E+01   -.832E-02 -.693E-02 0.242E-02
   -.378E+02 0.475E+02 0.380E+03   0.367E+02 -.215E+02 -.364E+03   0.752E+00 -.262E+02 -.159E+02   0.919E-01 0.430E-01 -.261E-01
   -.378E+02 -.475E+02 0.380E+03   0.367E+02 0.215E+02 -.364E+03   0.752E+00 0.262E+02 -.159E+02   0.919E-01 -.430E-01 -.261E-01
   0.807E+02 0.116E-11 -.229E+03   -.665E+02 -.156E-11 0.212E+03   -.142E+02 0.000E+00 0.173E+02   -.625E-02 -.941E-12 -.212E-01
   0.225E+02 -.894E-13 -.619E+01   -.227E+02 -.244E-12 -.476E-01   0.223E+00 0.000E+00 0.630E+01   -.124E-02 0.829E-13 -.739E-02
   0.817E+02 0.365E-12 -.135E+03   -.895E+02 -.129E-14 0.137E+03   0.765E+01 0.000E+00 -.258E+01   -.162E-02 0.111E-12 -.712E-02
   0.375E+02 0.442E+02 0.488E+02   -.421E+02 -.468E+02 -.526E+02   0.454E+01 0.261E+01 0.368E+01   0.385E-02 -.403E-02 -.987E-02
   0.375E+02 -.442E+02 0.488E+02   -.421E+02 0.468E+02 -.526E+02   0.454E+01 -.261E+01 0.368E+01   0.385E-02 0.403E-02 -.987E-02
   -.313E+02 0.797E+02 -.593E+02   0.351E+02 -.856E+02 0.637E+02   -.383E+01 0.591E+01 -.442E+01   0.452E-03 -.230E-02 -.106E-01
   -.313E+02 -.797E+02 -.593E+02   0.351E+02 0.856E+02 0.637E+02   -.383E+01 -.591E+01 -.442E+01   0.452E-03 0.230E-02 -.106E-01
   -.393E+02 -.267E+02 -.526E+02   0.420E+02 0.278E+02 0.482E+02   -.270E+01 -.903E+00 0.472E+01   0.108E-02 -.928E-03 -.754E-02
   -.393E+02 0.267E+02 -.526E+02   0.420E+02 -.278E+02 0.482E+02   -.270E+01 0.903E+00 0.472E+01   0.108E-02 0.928E-03 -.754E-02
   0.328E+02 -.476E+02 -.122E+03   -.396E+02 0.523E+02 0.121E+03   0.654E+01 -.458E+01 0.878E+00   -.172E-02 -.150E-02 -.305E-02
   0.328E+02 0.476E+02 -.122E+03   -.396E+02 -.523E+02 0.121E+03   0.654E+01 0.458E+01 0.878E+00   -.172E-02 0.150E-02 -.305E-02
   -.628E+02 0.390E+02 -.618E+02   0.686E+02 -.422E+02 0.577E+02   -.577E+01 0.307E+01 0.435E+01   -.145E-02 -.265E-02 -.494E-02
   -.628E+02 -.390E+02 -.618E+02   0.686E+02 0.422E+02 0.577E+02   -.577E+01 -.307E+01 0.435E+01   -.145E-02 0.265E-02 -.494E-02
   0.297E+02 0.484E+02 -.106E+03   -.359E+02 -.533E+02 0.104E+03   0.604E+01 0.485E+01 0.164E+01   0.152E-03 -.883E-03 -.272E-02
   0.297E+02 -.484E+02 -.106E+03   -.359E+02 0.533E+02 0.104E+03   0.604E+01 -.485E+01 0.164E+01   0.152E-03 0.883E-03 -.272E-02
   -.277E+01 0.795E+02 0.120E+02   0.394E+01 -.867E+02 -.125E+02   -.114E+01 0.743E+01 0.548E+00   -.236E-02 -.117E-02 -.135E-01
   -.277E+01 -.795E+02 0.120E+02   0.394E+01 0.867E+02 -.125E+02   -.114E+01 -.743E+01 0.548E+00   -.236E-02 0.117E-02 -.135E-01
   -.409E+02 -.243E+02 -.570E+02   0.462E+02 0.271E+02 0.629E+02   -.524E+01 -.291E+01 -.585E+01   -.697E-03 -.170E-02 -.108E-01
   -.409E+02 0.243E+02 -.570E+02   0.462E+02 -.271E+02 0.629E+02   -.524E+01 0.291E+01 -.585E+01   -.697E-03 0.170E-02 -.108E-01
   0.152E+02 -.214E-12 -.535E+01   -.173E+02 -.237E-12 0.129E+02   0.214E+01 0.000E+00 -.766E+01   -.532E-02 0.663E-13 -.108E-01
   -.818E+02 -.113E-12 0.112E+03   0.897E+02 -.574E-12 -.112E+03   -.805E+01 0.000E+00 0.905E+00   -.318E-02 0.547E-13 -.822E-02
   -.678E+01 -.489E-12 -.229E+03   0.719E+01 0.388E-13 0.238E+03   -.382E+00 0.000E+00 -.849E+01   0.169E-02 0.108E-12 0.281E-02
   -.815E+02 0.124E-13 -.114E+03   0.888E+02 0.638E-13 0.111E+03   -.727E+01 0.000E+00 0.330E+01   0.732E-03 0.144E-12 -.118E-02
   -.378E+01 0.119E-12 -.121E+03   0.668E+01 -.192E-12 0.128E+03   -.288E+01 0.000E+00 -.670E+01   -.227E-03 -.121E-12 -.480E-02
   -.793E+01 0.308E-12 -.227E+03   0.813E+01 -.498E-13 0.235E+03   -.351E+00 0.000E+00 -.830E+01   -.426E-02 -.238E-13 0.992E-02
   0.795E+02 0.158E-12 -.176E+03   -.857E+02 -.884E-13 0.180E+03   0.648E+01 0.000E+00 -.456E+01   0.452E-03 -.981E-13 0.182E-03
   -.894E+02 -.158E-12 -.118E+03   0.967E+02 -.919E-13 0.115E+03   -.746E+01 0.000E+00 0.257E+01   0.442E-03 -.456E-13 0.208E-02
   -.598E+02 0.198E+02 -.138E+02   0.655E+02 -.208E+02 0.195E+02   -.565E+01 0.101E+01 -.578E+01   -.499E-02 0.374E-02 -.866E-02
   -.598E+02 -.198E+02 -.138E+02   0.655E+02 0.208E+02 0.195E+02   -.565E+01 -.101E+01 -.578E+01   -.499E-02 -.374E-02 -.866E-02
   0.907E+00 0.628E+02 0.121E+03   -.139E+01 -.683E+02 -.125E+03   0.444E+00 0.582E+01 0.386E+01   -.693E-02 0.596E-02 -.828E-02
   0.907E+00 -.628E+02 0.121E+03   -.139E+01 0.683E+02 -.125E+03   0.444E+00 -.582E+01 0.386E+01   -.693E-02 -.596E-02 -.828E-02
   0.817E+02 -.803E+01 -.176E+03   -.896E+02 0.824E+01 0.179E+03   0.773E+01 -.341E+00 -.299E+01   0.148E-02 -.160E-02 0.627E-02
   0.817E+02 0.803E+01 -.176E+03   -.896E+02 -.824E+01 0.179E+03   0.773E+01 0.341E+00 -.299E+01   0.148E-02 0.160E-02 0.627E-02
   -.272E+02 -.688E+02 -.165E+03   0.305E+02 0.758E+02 0.166E+03   -.322E+01 -.706E+01 -.140E+01   0.195E-02 0.363E-03 0.750E-02
   -.272E+02 0.688E+02 -.165E+03   0.305E+02 -.758E+02 0.166E+03   -.322E+01 0.706E+01 -.140E+01   0.195E-02 -.363E-03 0.750E-02
   0.785E+02 0.238E+02 -.168E+03   -.864E+02 -.256E+02 0.170E+03   0.772E+01 0.183E+01 -.224E+01   -.452E-02 0.343E-03 0.293E-02
   0.785E+02 -.238E+02 -.168E+03   -.864E+02 0.256E+02 0.170E+03   0.772E+01 -.183E+01 -.224E+01   -.452E-02 -.343E-03 0.293E-02
   -.376E+02 0.644E+02 -.165E+03   0.415E+02 -.700E+02 0.166E+03   -.386E+01 0.574E+01 -.153E+01   0.205E-03 -.300E-03 0.174E-02
   -.376E+02 -.644E+02 -.165E+03   0.415E+02 0.700E+02 0.166E+03   -.386E+01 -.574E+01 -.153E+01   0.205E-03 0.300E-03 0.174E-02
   -.250E+02 0.895E+02 0.720E+02   0.271E+02 -.976E+02 -.718E+02   -.214E+01 0.801E+01 -.244E+00   0.103E-01 0.473E-02 -.338E-02
   -.250E+02 -.895E+02 0.720E+02   0.271E+02 0.976E+02 -.718E+02   -.214E+01 -.801E+01 -.244E+00   0.103E-01 -.473E-02 -.338E-02
   0.101E+02 0.750E+01 0.122E+03   -.128E+02 -.695E+01 -.127E+03   0.279E+01 -.469E+00 0.419E+01   0.291E-01 0.111E-01 0.948E-02
   0.101E+02 -.750E+01 0.122E+03   -.128E+02 0.695E+01 -.127E+03   0.279E+01 0.469E+00 0.419E+01   0.291E-01 -.111E-01 0.948E-02
   -.353E+01 0.113E-12 0.918E+01   0.337E+01 -.311E-12 -.892E+01   -.669E-01 0.000E+00 -.266E+00   0.319E-02 -.179E-12 -.667E-02
   0.827E+02 0.828E-12 -.404E+02   -.910E+02 -.275E-12 0.400E+02   0.817E+01 0.000E+00 0.294E+00   0.197E-02 -.149E-12 -.495E-02
 -----------------------------------------------------------------------------------------------
   -.236E+01 0.710E-10 -.304E+03   0.142E-12 -.209E-12 0.952E-12   0.262E+01 0.000E+00 0.307E+03   -.240E+00 0.253E-11 -.295E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.80976      8.02780      2.00529         0.031171      0.000000     -0.129394
      4.99535      8.02780      5.28952        -0.113338      0.000000      0.012367
      5.40540     12.94357      4.61038         0.009740      0.014758     -0.068247
      5.40540      3.11203      4.61038         0.009740     -0.014758     -0.068247
      0.38947      0.00000      5.12520        -0.008597      0.000000      0.070829
      3.67245      0.00000      2.14711        -0.076505      0.000000     -0.206448
      2.72356      5.18605      2.32025         0.005508      0.050442     -0.130198
      2.72356     10.86955      2.32025         0.005508     -0.050442     -0.130198
      9.06802     11.87744      3.55193         0.153178     -0.218757     -0.068653
      9.06802      4.17816      3.55193         0.153178      0.218757     -0.068653
      1.11393     11.73976      8.52898         0.048082     -0.074073      0.069525
      1.11393      4.31584      8.52898         0.048082      0.074073      0.069525
      8.22321      0.00000      8.91339         0.093135      0.000000     -0.163779
      3.32538      8.02780      8.95545         0.052652      0.000000     -0.068297
      6.03248     12.46897      8.46089         0.007510      0.034209     -0.045128
      6.03248      3.58663      8.46089         0.007510     -0.034209     -0.045128
      8.53152     13.39474      7.09194        -0.361100     -0.310613      0.404387
      8.53152      2.66086      7.09194        -0.361100      0.310613      0.404387
      3.74083     10.76259      7.22284        -0.392338      0.284483      0.402810
      3.74083      5.29301      7.22284        -0.392338     -0.284483      0.402810
      9.38297      5.33107      0.83415         0.118890      0.540996      0.045699
      9.38297     10.72453      0.83415         0.118890     -0.540996      0.045699
      4.67800      2.87413      1.02965         0.043505      0.252661     -0.045838
      4.67800     13.18147      1.02965         0.043505     -0.252661     -0.045838
      1.62693      8.02780      5.19901         0.088881      0.000000     -0.012222
      7.90104      8.02780      7.71158        -0.059154      0.000000      0.105757
      2.76989     14.14129      6.14389         0.016901     -0.000484     -0.049584
      2.76989      1.91431      6.14389         0.016901      0.000484     -0.049584
      6.81276      0.00000      4.05139         0.154338      0.000000     -0.119223
      0.53325      0.00000      2.22712         0.029584      0.000000      0.054727
      5.66088      6.04197      3.15606         0.057875      0.073869      0.118191
      5.66088     10.01363      3.15606         0.057875     -0.073869      0.118191
      4.24249     11.89398      8.08889        -0.058096      0.033513     -0.104516
      4.24249      4.16162      8.08889        -0.058096     -0.033513     -0.104516
      8.94450     12.16377      7.86949        -0.095413     -0.101671     -0.120677
      8.94450      3.89183      7.86949        -0.095413      0.101671     -0.120677
      7.03285     13.41654      7.11961        -0.028447      0.068196     -0.058706
      7.03285      2.63906      7.11961        -0.028447     -0.068196     -0.058706
      9.00463     14.55532      7.93953         0.125897      0.310090     -0.028283
      9.00463      1.50028      7.93953         0.125897     -0.310090     -0.028283
      4.21582      9.49270      7.86911         0.284784     -0.324981      0.106748
      4.21582      6.56290      7.86911         0.284784      0.324981      0.106748
      2.25234     10.78468      7.34951        -0.077385     -0.012880     -0.143025
      2.25234      5.27092      7.34951        -0.077385      0.012880     -0.143025
      9.06811     13.45310      5.76776         0.091788      0.150036     -0.132730
      9.06811      2.60250      5.76776         0.091788     -0.150036     -0.132730
      4.16141     10.85052      5.85207         0.166729     -0.061046     -0.076665
      4.16141      5.20508      5.85207         0.166729      0.061046     -0.076665
      1.53065      8.02780      8.10460        -0.129943      0.000000      0.059029
      7.69282     10.94728      5.01342        -0.079201      0.043880     -0.006898
      7.69282      5.10832      5.01342        -0.079201     -0.043880     -0.006898
      1.87298     13.55362      8.82716         0.218077     -0.001148     -0.222824
      1.87298      2.50198      8.82716         0.218077      0.001148     -0.222824
      6.66148     10.62619      8.79357         0.280690     -0.252008     -0.312832
      6.66148      5.42941      8.79357         0.280690      0.252008     -0.312832
      0.81229     10.96188      4.91525         0.176533     -0.183776     -0.049729
      0.81229      5.09372      4.91525         0.176533      0.183776     -0.049729
      2.90680      8.02780      2.32041         0.233267      0.000000     -0.033006
      4.13182      4.07876      0.38727        -0.009084      0.172237      0.116056
      4.13182     11.97684      0.38727        -0.009084     -0.172237      0.116056
      8.80170      3.98208      0.79774         0.041626     -0.191906      0.061304
      8.80170     12.07352      0.79774         0.041626      0.191906      0.061304
      1.13752      5.36399      0.26026         0.012393     -0.143034      0.065900
      1.13752     10.69161      0.26026         0.012393      0.143034      0.065900
      8.54755      6.34884      0.17982        -0.148121     -0.194955      0.091139
      8.54755      9.70676      0.17982        -0.148121      0.194955      0.091139
      4.32156      1.68203      0.25537        -0.111586     -0.391189     -0.114828
      4.32156     14.37357      0.25537        -0.111586      0.391189     -0.114828
      6.16920      2.97915      1.08330         0.370554     -0.046974      0.267017
      6.16920     13.07645      1.08330         0.370554      0.046974      0.267017
      9.49849      5.70758      2.37079        -0.144993     -0.186134     -0.305516
      9.49849     10.34802      2.37079        -0.144993      0.186134     -0.305516
      4.15392      2.74234      2.45239        -0.109027     -0.062327      0.026328
      4.15392     13.31326      2.45239        -0.109027      0.062327      0.026328
      5.10887      8.02780     10.07897         0.085994      0.000000     -0.110079
      6.33152      0.00000      8.81140        -0.279007      0.000000      0.534802
      0.29125      0.00000     10.19214         0.261624      0.000000      0.148010
      0.96859      2.76999      3.35796         0.092110     -0.184968     -0.048416
      0.96859     13.28561      3.35796         0.092110      0.184968     -0.048416
      5.85866     13.30363     10.28419         0.021038      0.223357      0.057733
      5.85866      2.75197     10.28419         0.021038     -0.223357      0.057733
      0.77758     10.68601     10.17045         0.080635     -0.419777      0.243167
      0.77758      5.36959     10.17045         0.080635      0.419777      0.243167
      7.60786      2.90288      3.15705        -0.252678     -0.144264     -0.156687
      7.60786     13.15272      3.15705        -0.252678      0.144264     -0.156687
      5.36292      0.00000      6.34438         0.005063      0.000000      0.036401
      1.48625      8.02780      7.07880         0.045967      0.000000      0.065881
      0.60021      8.02780      8.41689        -0.016547      0.000000     -0.104420
      6.97199     10.50723      4.43508        -0.038642     -0.000492     -0.090370
      6.97199      5.54837      4.43508        -0.038642      0.000492     -0.090370
      8.12684     10.23966      5.52109         0.076884     -0.023021     -0.083509
      8.12684      5.81594      5.52109         0.076884      0.023021     -0.083509
      2.35081     13.72969      7.90281        -0.008582      0.129356      0.222649
      2.35081      2.32591      7.90281        -0.008582     -0.129356      0.222649
      1.07145     14.10995      8.71059        -0.213121      0.223851      0.005114
      1.07145      1.94565      8.71059        -0.213121     -0.223851      0.005114
      7.38293     10.23674      8.23501         0.025347     -0.053032      0.259388
      7.38293      5.81886      8.23501         0.025347      0.053032      0.259388
      5.90950     10.02160      8.57743        -0.229059     -0.098559      0.127212
      5.90950      6.03400      8.57743        -0.229059      0.098559      0.127212
      0.98034      9.98068      4.86266         0.011177      0.234116     -0.018585
      0.98034      6.07492      4.86266         0.011177     -0.234116     -0.018585
      1.42410     11.28842      5.59740         0.011760     -0.008494     -0.012919
      1.42410      4.76718      5.59740         0.011760      0.008494     -0.012919
      2.68518      8.02780      3.27570         0.083775      0.000000     -0.122184
      3.88640      8.02780      2.24970        -0.207427      0.000000      0.137399
      5.17770      8.02780     11.04652         0.014703      0.000000      0.158389
      6.01646      8.02780      9.69214        -0.006669      0.000000     -0.016014
      5.74065      0.00000      7.26813         0.042640      0.000000      0.490459
      0.34846      0.00000     11.16697        -0.173514      0.000000      0.051786
      5.53928      0.00000      9.38426         0.361701      0.000000     -0.207814
      1.23089      0.00000      9.88355        -0.263476      0.000000     -0.046123
      1.64536      2.63094      4.05221        -0.056666      0.030612     -0.149210
      1.64536     13.42466      4.05221        -0.056666     -0.030612     -0.149210
      0.91606      1.90913      2.82678        -0.070794      0.287975      0.072112
      0.91606     14.14647      2.82678        -0.070794     -0.287975      0.072112
      4.94907     13.36218     10.63420        -0.191987     -0.142362      0.094073
      4.94907      2.69342     10.63420        -0.191987      0.142362      0.094073
      6.24618     14.19477     10.46174         0.094176      0.009220     -0.168334
      6.24618      1.86083     10.46174         0.094176     -0.009220     -0.168334
      9.46644     10.45743     10.43290        -0.151210      0.039000      0.042834
      9.46644      5.59817     10.43290        -0.151210     -0.039000      0.042834
      1.31610      9.85785     10.38371         0.042160      0.154159     -0.098122
      1.31610      6.19775     10.38371         0.042160     -0.154159     -0.098122
      7.85971      1.96190      3.18375         0.035077     -0.017679     -0.067506
      7.85971     14.09370      3.18375         0.035077      0.017679     -0.067506
      7.00596      2.97360      2.28310         0.148810      0.116878     -0.158337
      7.00596     13.08200      2.28310         0.148810     -0.116878     -0.158337
      6.07201      0.00000      5.33322        -0.205590      0.000000     -0.047125
      4.38223      0.00000      6.32248        -0.128537      0.000000     -0.064740
 -----------------------------------------------------------------------------------
    total drift:                                0.014254      0.000000      0.026897


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -662.8175453781 eV

  energy  without entropy=     -662.7426330241  energy(sigma->0) =     -662.78008920
 
 d Force = 0.4042340E-01[-0.244E-03, 0.811E-01]  d Energy = 0.3990681E-01 0.517E-03
 d Force = 0.2666200E+03[ 0.268E+03, 0.266E+03]  d Ewald  = 0.2666207E+03-0.694E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1399026E-01  (-0.7187403E+01)
 number of electron     559.9999959 magnetization 
 augmentation part       34.5598702 magnetization 

  free energy =  -0.653784757880E+03  energy without entropy=  -0.653714583253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2576279E+00  (-0.2747802E+00)
 number of electron     559.9999964 magnetization 
 augmentation part       34.3987726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1757
  0.1757

  free energy =  -0.654042385749E+03  energy without entropy=  -0.653981973295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.8703665E-02  (-0.4056455E+00)
 number of electron     559.9999957 magnetization 
 augmentation part       34.6874261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4129
  0.7310  0.0948

  free energy =  -0.654033682085E+03  energy without entropy=  -0.653975424212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3188373E-01  (-0.9932315E-01)
 number of electron     559.9999957 magnetization 
 augmentation part       34.3961657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3187
  0.7589  0.0986  0.0986

  free energy =  -0.654001798352E+03  energy without entropy=  -0.653945729114E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.5210706E-01  (-0.9030992E-01)
 number of electron     559.9999958 magnetization 
 augmentation part       34.6589500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5374
  0.9914  0.9914  0.0891  0.0778

  free energy =  -0.653949691296E+03  energy without entropy=  -0.653891972096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.9940104E-02  (-0.1959566E-01)
 number of electron     559.9999960 magnetization 
 augmentation part       34.5335756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7280
  1.8163  1.0663  0.5890  0.0904  0.0778

  free energy =  -0.653939751192E+03  energy without entropy=  -0.653866768089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3035112E-02  (-0.4701718E-02)
 number of electron     559.9999960 magnetization 
 augmentation part       34.5025856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.1251  1.0081  0.7162  0.6169  0.0902  0.0779

  free energy =  -0.653936716080E+03  energy without entropy=  -0.653860673410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1052037E-02  (-0.5489073E-03)
 number of electron     559.9999959 magnetization 
 augmentation part       34.5249920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.3578  0.9189  0.9189  0.6373  0.6373  0.0902  0.0779

  free energy =  -0.653935664043E+03  energy without entropy=  -0.653862098692E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.2487609E-03  (-0.8613384E-04)
 number of electron     559.9999959 magnetization 
 augmentation part       34.5249920 magnetization 

  free energy =  -0.653935415282E+03  energy without entropy=  -0.653862238314E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1988       2 -39.3770       3 -38.5731       4 -38.5731       5 -39.3936
       6 -37.5441       7 -37.2752       8 -37.2752       9 -42.3568      10 -42.3568
      11 -44.9851      12 -44.9851      13 -45.1808      14 -44.8449      15 -45.2430
      16 -45.2430      17-100.4889      18-100.4889      19-100.2726      20-100.2726
      21 -96.2924      22 -96.2924      23 -96.2537      24 -96.2537      25 -97.6688
      26 -98.0480      27 -97.6479      28 -97.6479      29 -98.0442      30 -96.1002
      31 -96.1684      32 -96.1684      33 -80.0225      34 -80.0225      35 -80.2481
      36 -80.2481      37 -80.2349      38 -80.2349      39 -80.3372      40 -80.3372
      41 -80.0474      42 -80.0474      43 -80.1019      44 -80.1019      45 -79.6540
      46 -79.6540      47 -79.4414      48 -79.4414      49 -79.9869      50 -78.7993
      51 -78.7993      52 -80.4582      53 -80.4582      54 -81.0234      55 -81.0234
      56 -79.0389      57 -79.0389      58 -77.4720      59 -76.0322      60 -76.0322
      61 -76.1743      62 -76.1743      63 -76.1207      64 -76.1207      65 -76.1139
      66 -76.1139      67 -75.9981      68 -75.9981      69 -76.3618      70 -76.3618
      71 -76.2746      72 -76.2746      73 -76.0642      74 -76.0642      75 -81.3064
      76 -79.2669      77 -82.1672      78 -78.5929      79 -78.5929      80 -82.1527
      81 -82.1527      82 -81.6378      83 -81.6378      84 -77.8889      85 -77.8889
      86 -80.1088      87 -42.5707      88 -43.6295      89 -41.4253      90 -41.4253
      91 -42.9247      92 -42.9247      93 -42.7105      94 -42.7105      95 -44.2632
      96 -44.2632      97 -44.2973      98 -44.2973      99 -44.3821     100 -44.3821
     101 -42.3414     102 -42.3414     103 -43.0278     104 -43.0278     105 -41.5281
     106 -41.3502     107 -45.0783     108 -44.7266     109 -43.0844     110 -45.7942
     111 -43.9444     112 -45.6114     113 -42.5022     114 -42.5022     115 -41.4362
     116 -41.4362     117 -45.7637     118 -45.7637     119 -45.5018     120 -45.5018
     121 -45.2736     122 -45.2736     123 -44.3592     124 -44.3592     125 -42.0031
     126 -42.0031     127 -39.8633     128 -39.8633     129 -41.3392     130 -43.4442
 
 
 
 E-fermi :  -2.1829     XC(G=0):  -4.2024     alpha+bet : -3.1975

 Fermi energy:        -2.1829332975

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1267      2.00000
      2     -32.1029      2.00000
      3     -31.3229      2.00000
      4     -31.3228      2.00000
      5     -30.2882      2.00000
      6     -30.0249      2.00000
      7     -30.0243      2.00000
      8     -29.9433      2.00000
      9     -28.9271      2.00000
     10     -28.9216      2.00000
     11     -28.7804      2.00000
     12     -28.7749      2.00000
     13     -26.7511      2.00000
     14     -26.7487      2.00000
     15     -26.7206      2.00000
     16     -26.0935      2.00000
     17     -26.0922      2.00000
     18     -25.8977      2.00000
     19     -25.7134      2.00000
     20     -25.6938      2.00000
     21     -25.1040      2.00000
     22     -25.1017      2.00000
     23     -24.8330      2.00000
     24     -24.8312      2.00000
     25     -24.8150      2.00000
     26     -24.8111      2.00000
     27     -24.7486      2.00000
     28     -24.7325      2.00000
     29     -24.7309      2.00000
     30     -24.7089      2.00000
     31     -24.7043      2.00000
     32     -24.6973      2.00000
     33     -24.6773      2.00000
     34     -24.6454      2.00000
     35     -24.6093      2.00000
     36     -24.5487      2.00000
     37     -24.5372      2.00000
     38     -24.5338      2.00000
     39     -24.4502      2.00000
     40     -24.4301      2.00000
     41     -23.7468      2.00000
     42     -23.7431      2.00000
     43     -23.3460      2.00000
     44     -23.3455      2.00000
     45     -23.1527      2.00000
     46     -23.1512      2.00000
     47     -23.1492      2.00000
     48     -22.4880      2.00000
     49     -22.4850      2.00000
     50     -22.1973      2.00000
     51     -20.7599      2.00000
     52     -20.7540      2.00000
     53     -20.6672      2.00000
     54     -20.6660      2.00000
     55     -20.6425      2.00000
     56     -20.6418      2.00000
     57     -20.5974      2.00000
     58     -20.5962      2.00000
     59     -20.4674      2.00000
     60     -20.4662      2.00000
     61     -20.2961      2.00000
     62     -20.2960      2.00000
     63     -18.0499      2.00000
     64     -17.4872      2.00000
     65     -17.3410      2.00000
     66     -17.3133      2.00000
     67     -17.2422      2.00000
     68     -16.0509      2.00000
     69     -16.0191      2.00000
     70     -15.9971      2.00000
     71     -15.6652      2.00000
     72     -15.6631      2.00000
     73     -15.6412      2.00000
     74     -15.4281      2.00000
     75     -15.4186      2.00000
     76     -15.3096      2.00000
     77     -15.0015      2.00000
     78     -14.9389      2.00000
     79     -14.9280      2.00000
     80     -14.8948      2.00000
     81     -14.8468      2.00000
     82     -14.8445      2.00000
     83     -14.7889      2.00000
     84     -14.6667      2.00000
     85     -14.6382      2.00000
     86     -14.5278      2.00000
     87     -14.4810      2.00000
     88     -14.4149      2.00000
     89     -14.3817      2.00000
     90     -13.8772      2.00000
     91     -13.8393      2.00000
     92     -13.8164      2.00000
     93     -13.7714      2.00000
     94     -13.7612      2.00000
     95     -13.7597      2.00000
     96     -13.5917      2.00000
     97     -13.5849      2.00000
     98     -13.5772      2.00000
     99     -13.5652      2.00000
    100     -13.5201      2.00000
    101     -13.5180      2.00000
    102     -13.5010      2.00000
    103     -13.4488      2.00000
    104     -13.4238      2.00000
    105     -13.2543      2.00000
    106     -13.2028      2.00000
    107     -12.8629      2.00000
    108     -12.7489      2.00000
    109     -12.6666      2.00000
    110     -12.5865      2.00000
    111     -12.4789      2.00000
    112     -12.4720      2.00000
    113     -12.4314      2.00000
    114     -12.3693      2.00000
    115     -12.3415      2.00000
    116     -12.1959      2.00000
    117     -12.1776      2.00000
    118     -12.1075      2.00000
    119     -11.7489      2.00000
    120     -11.7426      2.00000
    121     -11.6972      2.00000
    122     -11.6904      2.00000
    123     -11.6752      2.00000
    124     -11.6318      2.00000
    125     -11.4570      2.00000
    126     -11.4179      2.00000
    127     -11.3444      2.00000
    128     -11.3394      2.00000
    129     -11.2517      2.00000
    130     -11.2463      2.00000
    131     -11.1332      2.00000
    132     -11.1318      2.00000
    133     -11.0359      2.00000
    134     -10.9348      2.00000
    135     -10.9150      2.00000
    136     -10.7753      2.00000
    137     -10.7509      2.00000
    138     -10.7314      2.00000
    139     -10.7285      2.00000
    140     -10.6210      2.00000
    141     -10.2271      2.00000
    142     -10.2108      2.00000
    143     -10.2035      2.00000
    144     -10.1515      2.00000
    145     -10.1407      2.00000
    146     -10.0370      2.00000
    147      -9.6762      2.00000
    148      -9.6750      2.00000
    149      -9.5232      2.00000
    150      -9.5164      2.00000
    151      -9.2850      2.00000
    152      -9.1932      2.00000
    153      -9.1562      2.00000
    154      -9.0847      2.00000
    155      -9.0205      2.00000
    156      -9.0045      2.00000
    157      -8.9469      2.00000
    158      -8.9325      2.00000
    159      -8.9134      2.00000
    160      -8.8765      2.00000
    161      -8.8101      2.00000
    162      -8.7537      2.00000
    163      -8.6839      2.00000
    164      -8.6135      2.00000
    165      -8.5802      2.00000
    166      -8.5582      2.00000
    167      -8.5554      2.00000
    168      -8.4529      2.00000
    169      -8.4103      2.00000
    170      -8.4018      2.00000
    171      -8.3877      2.00000
    172      -8.3794      2.00000
    173      -8.3376      2.00000
    174      -8.3212      2.00000
    175      -8.2997      2.00000
    176      -8.2526      2.00000
    177      -8.1844      2.00000
    178      -8.1436      2.00000
    179      -8.1352      2.00000
    180      -8.0810      2.00000
    181      -8.0035      2.00000
    182      -7.9444      2.00000
    183      -7.9224      2.00000
    184      -7.8526      2.00000
    185      -7.7905      2.00000
    186      -7.7157      2.00000
    187      -7.6977      2.00000
    188      -7.6536      2.00000
    189      -7.5768      2.00000
    190      -7.5538      2.00000
    191      -7.4077      2.00000
    192      -7.3917      2.00000
    193      -7.3718      2.00000
    194      -7.3402      2.00000
    195      -7.3262      2.00000
    196      -7.3013      2.00000
    197      -7.2772      2.00000
    198      -7.1405      2.00000
    199      -7.1122      2.00000
    200      -7.0857      2.00000
    201      -6.9459      2.00000
    202      -6.9315      2.00000
    203      -6.7713      2.00000
    204      -6.7238      2.00000
    205      -6.5678      2.00000
    206      -6.5511      2.00000
    207      -6.5444      2.00000
    208      -6.5142      2.00000
    209      -6.5114      2.00000
    210      -6.4510      2.00000
    211      -6.3840      2.00000
    212      -6.3657      2.00000
    213      -6.3238      2.00000
    214      -6.2890      2.00000
    215      -6.2837      2.00000
    216      -6.2182      2.00000
    217      -6.2062      2.00000
    218      -6.1705      2.00000
    219      -5.8999      2.00000
    220      -5.7890      2.00000
    221      -5.7532      2.00000
    222      -5.7338      2.00000
    223      -5.7061      2.00000
    224      -5.6975      2.00000
    225      -5.6768      2.00000
    226      -5.6295      2.00000
    227      -5.6081      2.00000
    228      -5.6042      2.00000
    229      -5.5311      2.00000
    230      -5.5184      2.00000
    231      -5.4477      2.00000
    232      -5.3598      2.00000
    233      -5.3455      2.00000
    234      -5.2793      2.00000
    235      -5.2663      2.00000
    236      -5.2189      2.00000
    237      -5.1559      2.00000
    238      -5.0163      2.00000
    239      -4.8444      2.00000
    240      -4.7448      2.00000
    241      -4.7306      2.00000
    242      -4.6772      2.00000
    243      -4.6544      2.00000
    244      -4.6191      2.00000
    245      -4.6157      2.00000
    246      -4.5743      2.00000
    247      -4.4632      2.00000
    248      -4.4483      2.00000
    249      -4.3593      2.00000
    250      -4.3510      2.00000
    251      -4.3342      2.00000
    252      -4.2908      2.00000
    253      -4.2438      2.00000
    254      -4.2323      2.00000
    255      -4.1829      2.00000
    256      -4.1757      2.00000
    257      -4.1306      2.00000
    258      -4.0919      2.00000
    259      -4.0330      2.00000
    260      -4.0074      2.00000
    261      -3.9765      2.00000
    262      -3.9679      2.00000
    263      -3.9447      2.00000
    264      -3.7961      2.00000
    265      -3.7956      2.00000
    266      -3.7905      2.00000
    267      -3.7334      2.00000
    268      -3.6525      2.00000
    269      -2.6354      2.00000
    270      -2.6172      2.00000
    271      -2.5304      2.00000
    272      -2.5234      2.00000
    273      -2.5068      2.00000
    274      -2.5046      2.00000
    275      -2.4109      2.00000
    276      -2.3932      2.00000
    277      -2.3651      2.00000
    278      -2.3165      1.99984
    279      -2.2687      1.98473
    280      -2.1839      1.02251
    281      -2.1615      0.54421
    282      -2.1442      0.27369
    283      -1.1990      0.00000
    284      -0.7132      0.00000
    285      -0.3939      0.00000
    286      -0.3933      0.00000
    287      -0.3478      0.00000
    288      -0.0739      0.00000
    289       0.1011      0.00000
    290       0.4773      0.00000
    291       0.5107      0.00000
    292       0.6405      0.00000
    293       0.8789      0.00000
    294       1.1274      0.00000
    295       1.1707      0.00000
    296       1.2791      0.00000
    297       1.3861      0.00000
    298       1.4150      0.00000
    299       1.5864      0.00000
    300       1.6931      0.00000
    301       1.7313      0.00000
    302       1.7615      0.00000
    303       1.8408      0.00000
    304       1.8495      0.00000
    305       1.9562      0.00000
    306       1.9832      0.00000
    307       2.0972      0.00000
    308       2.1252      0.00000
    309       2.1759      0.00000
    310       2.2684      0.00000
    311       2.3142      0.00000
    312       2.3769      0.00000
    313       2.3911      0.00000
    314       2.4001      0.00000
    315       2.5115      0.00000
    316       2.5743      0.00000
    317       2.6303      0.00000
    318       2.6419      0.00000
    319       2.6869      0.00000
    320       2.7407      0.00000
    321       2.7664      0.00000
    322       2.8367      0.00000
    323       2.8750      0.00000
    324       2.8780      0.00000
    325       2.9406      0.00000
    326       2.9862      0.00000
    327       3.0248      0.00000
    328       3.0372      0.00000
    329       3.0685      0.00000
    330       3.0750      0.00000
    331       3.1308      0.00000
    332       3.1390      0.00000
    333       3.1931      0.00000
    334       3.2135      0.00000
    335       3.2833      0.00000
    336       3.3430      0.00000
    337       3.3453      0.00000
    338       3.3830      0.00000
    339       3.3982      0.00000
    340       3.4160      0.00000
    341       3.5216      0.00000
    342       3.5470      0.00000
    343       3.5833      0.00000
    344       3.6421      0.00000
    345       3.6865      0.00000
    346       3.7291      0.00000
    347       3.7651      0.00000
    348       3.7919      0.00000
    349       3.8374      0.00000
    350       3.8966      0.00000
    351       3.9015      0.00000
    352       3.9661      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1267      2.00000
      2     -32.1029      2.00000
      3     -31.3229      2.00000
      4     -31.3228      2.00000
      5     -30.2882      2.00000
      6     -30.0249      2.00000
      7     -30.0243      2.00000
      8     -29.9433      2.00000
      9     -28.9269      2.00000
     10     -28.9214      2.00000
     11     -28.7807      2.00000
     12     -28.7751      2.00000
     13     -26.7511      2.00000
     14     -26.7487      2.00000
     15     -26.7206      2.00000
     16     -26.0936      2.00000
     17     -26.0923      2.00000
     18     -25.8977      2.00000
     19     -25.7134      2.00000
     20     -25.6938      2.00000
     21     -25.1047      2.00000
     22     -25.1022      2.00000
     23     -24.8330      2.00000
     24     -24.8312      2.00000
     25     -24.8151      2.00000
     26     -24.8113      2.00000
     27     -24.7463      2.00000
     28     -24.7323      2.00000
     29     -24.7307      2.00000
     30     -24.7062      2.00000
     31     -24.7044      2.00000
     32     -24.6886      2.00000
     33     -24.6760      2.00000
     34     -24.6511      2.00000
     35     -24.6120      2.00000
     36     -24.5496      2.00000
     37     -24.5387      2.00000
     38     -24.5353      2.00000
     39     -24.4510      2.00000
     40     -24.4304      2.00000
     41     -23.7467      2.00000
     42     -23.7430      2.00000
     43     -23.3461      2.00000
     44     -23.3456      2.00000
     45     -23.1531      2.00000
     46     -23.1511      2.00000
     47     -23.1495      2.00000
     48     -22.4876      2.00000
     49     -22.4846      2.00000
     50     -22.1972      2.00000
     51     -20.7594      2.00000
     52     -20.7534      2.00000
     53     -20.6629      2.00000
     54     -20.6623      2.00000
     55     -20.6490      2.00000
     56     -20.6477      2.00000
     57     -20.5964      2.00000
     58     -20.5950      2.00000
     59     -20.4673      2.00000
     60     -20.4662      2.00000
     61     -20.2958      2.00000
     62     -20.2957      2.00000
     63     -18.0493      2.00000
     64     -17.4872      2.00000
     65     -17.3411      2.00000
     66     -17.3146      2.00000
     67     -17.2420      2.00000
     68     -16.0508      2.00000
     69     -16.0188      2.00000
     70     -15.9969      2.00000
     71     -15.6651      2.00000
     72     -15.6637      2.00000
     73     -15.6402      2.00000
     74     -15.4278      2.00000
     75     -15.4185      2.00000
     76     -15.3098      2.00000
     77     -14.9893      2.00000
     78     -14.9386      2.00000
     79     -14.9325      2.00000
     80     -14.8985      2.00000
     81     -14.8463      2.00000
     82     -14.8440      2.00000
     83     -14.7898      2.00000
     84     -14.6643      2.00000
     85     -14.6394      2.00000
     86     -14.5276      2.00000
     87     -14.4756      2.00000
     88     -14.4216      2.00000
     89     -14.3902      2.00000
     90     -13.8807      2.00000
     91     -13.8395      2.00000
     92     -13.8164      2.00000
     93     -13.7713      2.00000
     94     -13.7635      2.00000
     95     -13.7611      2.00000
     96     -13.5938      2.00000
     97     -13.5834      2.00000
     98     -13.5738      2.00000
     99     -13.5718      2.00000
    100     -13.5206      2.00000
    101     -13.5184      2.00000
    102     -13.5022      2.00000
    103     -13.4423      2.00000
    104     -13.4252      2.00000
    105     -13.2434      2.00000
    106     -13.1939      2.00000
    107     -12.8454      2.00000
    108     -12.7759      2.00000
    109     -12.6690      2.00000
    110     -12.5681      2.00000
    111     -12.5029      2.00000
    112     -12.4639      2.00000
    113     -12.4035      2.00000
    114     -12.3395      2.00000
    115     -12.2896      2.00000
    116     -12.2713      2.00000
    117     -12.2490      2.00000
    118     -12.0792      2.00000
    119     -11.7501      2.00000
    120     -11.7469      2.00000
    121     -11.7029      2.00000
    122     -11.6923      2.00000
    123     -11.6755      2.00000
    124     -11.6376      2.00000
    125     -11.4517      2.00000
    126     -11.4149      2.00000
    127     -11.3435      2.00000
    128     -11.3389      2.00000
    129     -11.2387      2.00000
    130     -11.2340      2.00000
    131     -11.1464      2.00000
    132     -11.1355      2.00000
    133     -11.0273      2.00000
    134     -10.9306      2.00000
    135     -10.8963      2.00000
    136     -10.7805      2.00000
    137     -10.7650      2.00000
    138     -10.7395      2.00000
    139     -10.7349      2.00000
    140     -10.6195      2.00000
    141     -10.2320      2.00000
    142     -10.2096      2.00000
    143     -10.2095      2.00000
    144     -10.1555      2.00000
    145     -10.1421      2.00000
    146     -10.0303      2.00000
    147      -9.6766      2.00000
    148      -9.6743      2.00000
    149      -9.4522      2.00000
    150      -9.4475      2.00000
    151      -9.2666      2.00000
    152      -9.2134      2.00000
    153      -9.1784      2.00000
    154      -9.1568      2.00000
    155      -9.1145      2.00000
    156      -9.0533      2.00000
    157      -8.9604      2.00000
    158      -8.9172      2.00000
    159      -8.8752      2.00000
    160      -8.8249      2.00000
    161      -8.8048      2.00000
    162      -8.6960      2.00000
    163      -8.6893      2.00000
    164      -8.6664      2.00000
    165      -8.5718      2.00000
    166      -8.5229      2.00000
    167      -8.5170      2.00000
    168      -8.4898      2.00000
    169      -8.4402      2.00000
    170      -8.4325      2.00000
    171      -8.4222      2.00000
    172      -8.3650      2.00000
    173      -8.3589      2.00000
    174      -8.2896      2.00000
    175      -8.2772      2.00000
    176      -8.2765      2.00000
    177      -8.1499      2.00000
    178      -8.1315      2.00000
    179      -8.1254      2.00000
    180      -8.0702      2.00000
    181      -7.9623      2.00000
    182      -7.9452      2.00000
    183      -7.9031      2.00000
    184      -7.8320      2.00000
    185      -7.8117      2.00000
    186      -7.7228      2.00000
    187      -7.7211      2.00000
    188      -7.6645      2.00000
    189      -7.5823      2.00000
    190      -7.5510      2.00000
    191      -7.4182      2.00000
    192      -7.3819      2.00000
    193      -7.3715      2.00000
    194      -7.3653      2.00000
    195      -7.3186      2.00000
    196      -7.3050      2.00000
    197      -7.2607      2.00000
    198      -7.1443      2.00000
    199      -7.1193      2.00000
    200      -7.0976      2.00000
    201      -6.9336      2.00000
    202      -6.9328      2.00000
    203      -6.7645      2.00000
    204      -6.7424      2.00000
    205      -6.5975      2.00000
    206      -6.5639      2.00000
    207      -6.5413      2.00000
    208      -6.5138      2.00000
    209      -6.4842      2.00000
    210      -6.4634      2.00000
    211      -6.4229      2.00000
    212      -6.3751      2.00000
    213      -6.3453      2.00000
    214      -6.2859      2.00000
    215      -6.2726      2.00000
    216      -6.1904      2.00000
    217      -6.1503      2.00000
    218      -6.1308      2.00000
    219      -5.8977      2.00000
    220      -5.8053      2.00000
    221      -5.7899      2.00000
    222      -5.7564      2.00000
    223      -5.7199      2.00000
    224      -5.7116      2.00000
    225      -5.6778      2.00000
    226      -5.6034      2.00000
    227      -5.5822      2.00000
    228      -5.5628      2.00000
    229      -5.5294      2.00000
    230      -5.5065      2.00000
    231      -5.4474      2.00000
    232      -5.3685      2.00000
    233      -5.3452      2.00000
    234      -5.2953      2.00000
    235      -5.2598      2.00000
    236      -5.2118      2.00000
    237      -5.1781      2.00000
    238      -5.0173      2.00000
    239      -4.8299      2.00000
    240      -4.7204      2.00000
    241      -4.7163      2.00000
    242      -4.6904      2.00000
    243      -4.6900      2.00000
    244      -4.6358      2.00000
    245      -4.6248      2.00000
    246      -4.5289      2.00000
    247      -4.4879      2.00000
    248      -4.4855      2.00000
    249      -4.3700      2.00000
    250      -4.3621      2.00000
    251      -4.2874      2.00000
    252      -4.2785      2.00000
    253      -4.2489      2.00000
    254      -4.2038      2.00000
    255      -4.2027      2.00000
    256      -4.1921      2.00000
    257      -4.1320      2.00000
    258      -4.1083      2.00000
    259      -4.0563      2.00000
    260      -4.0147      2.00000
    261      -4.0047      2.00000
    262      -3.9740      2.00000
    263      -3.9408      2.00000
    264      -3.8054      2.00000
    265      -3.8018      2.00000
    266      -3.7876      2.00000
    267      -3.7357      2.00000
    268      -3.6511      2.00000
    269      -2.6355      2.00000
    270      -2.6187      2.00000
    271      -2.5274      2.00000
    272      -2.5207      2.00000
    273      -2.4836      2.00000
    274      -2.4835      2.00000
    275      -2.3901      2.00000
    276      -2.3585      2.00000
    277      -2.2716      1.98785
    278      -2.2370      1.87382
    279      -2.2252      1.76839
    280      -2.1977      1.32304
    281      -2.1925      1.21375
    282      -2.0894      0.00817
    283      -1.4534      0.00000
    284      -0.9132      0.00000
    285      -0.8856      0.00000
    286      -0.8048      0.00000
    287       0.3828      0.00000
    288       0.4266      0.00000
    289       0.5255      0.00000
    290       0.5588      0.00000
    291       0.6676      0.00000
    292       0.7274      0.00000
    293       0.8087      0.00000
    294       0.8944      0.00000
    295       1.0398      0.00000
    296       1.2099      0.00000
    297       1.3956      0.00000
    298       1.4192      0.00000
    299       1.5755      0.00000
    300       1.6805      0.00000
    301       1.7020      0.00000
    302       1.8096      0.00000
    303       1.8792      0.00000
    304       1.9025      0.00000
    305       1.9789      0.00000
    306       2.0413      0.00000
    307       2.0466      0.00000
    308       2.0845      0.00000
    309       2.1577      0.00000
    310       2.1740      0.00000
    311       2.3197      0.00000
    312       2.3979      0.00000
    313       2.4329      0.00000
    314       2.4488      0.00000
    315       2.4633      0.00000
    316       2.5799      0.00000
    317       2.6339      0.00000
    318       2.6486      0.00000
    319       2.6538      0.00000
    320       2.7292      0.00000
    321       2.7585      0.00000
    322       2.7621      0.00000
    323       2.8022      0.00000
    324       2.8338      0.00000
    325       2.8910      0.00000
    326       2.9035      0.00000
    327       2.9716      0.00000
    328       3.0219      0.00000
    329       3.0730      0.00000
    330       3.0735      0.00000
    331       3.1111      0.00000
    332       3.1324      0.00000
    333       3.1552      0.00000
    334       3.2944      0.00000
    335       3.3425      0.00000
    336       3.3563      0.00000
    337       3.3974      0.00000
    338       3.4123      0.00000
    339       3.4313      0.00000
    340       3.4667      0.00000
    341       3.5002      0.00000
    342       3.5601      0.00000
    343       3.5967      0.00000
    344       3.6424      0.00000
    345       3.6755      0.00000
    346       3.6828      0.00000
    347       3.7412      0.00000
    348       3.7787      0.00000
    349       3.7968      0.00000
    350       3.8237      0.00000
    351       3.8966      0.00000
    352       3.9178      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.673  -0.254  -0.000  -0.006   0.001  -0.000  -0.005   0.001
 -0.254  -1.892  -0.000  -0.008   0.002  -0.000  -0.008   0.002
 -0.000  -0.000 -17.234   0.000   0.000 -16.970   0.000   0.000
 -0.006  -0.008   0.000 -17.245  -0.007   0.000 -16.981  -0.007
  0.001   0.002   0.000  -0.007 -17.246   0.000  -0.007 -16.982
 -0.000  -0.000 -16.970   0.000   0.000 -16.704   0.000   0.000
 -0.005  -0.008   0.000 -16.981  -0.007   0.000 -16.714  -0.006
  0.001   0.002   0.000  -0.007 -16.982   0.000  -0.006 -16.715
  0.000   0.000   0.002   0.000  -0.000   0.001   0.000  -0.000
  0.000   0.000  -0.007  -0.000   0.000  -0.007  -0.000   0.000
 -0.002  -0.000   0.000  -0.009  -0.001   0.000  -0.009  -0.001
 -0.005  -0.001   0.000   0.002  -0.007   0.000   0.002  -0.007
 -0.005  -0.001   0.000  -0.000   0.002   0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.127   0.037   0.000   0.129  -0.038   0.000   0.000   0.001   0.004   0.003
 -0.003   0.267   0.000   0.285  -0.096   0.000  -0.210   0.074   0.000   0.000  -0.002  -0.023  -0.017
  0.000   0.000   4.245   0.000   0.000  -2.171   0.000   0.000  -0.047   0.089   0.000   0.000   0.000
 -0.127   0.285   0.000   3.403  -0.816   0.000  -1.458   0.724   0.000   0.000   0.071  -0.045  -0.045
  0.037  -0.096   0.000  -0.816   3.028   0.000   0.725  -1.104   0.000   0.000  -0.009   0.002   0.022
  0.000   0.000  -2.171   0.000   0.000   2.112   0.000   0.000   0.038  -0.069   0.000   0.000   0.000
  0.129  -0.210   0.000  -1.458   0.725   0.000   1.523  -0.636   0.000   0.000  -0.048   0.038   0.040
 -0.038   0.074   0.000   0.724  -1.104   0.000  -0.636   1.189   0.000   0.000   0.009   0.009  -0.023
  0.000   0.000  -0.047   0.000   0.000   0.038   0.000   0.000   0.010  -0.005   0.000   0.000   0.000
  0.000   0.000   0.089   0.000   0.000  -0.069   0.000   0.000  -0.005   0.015   0.000   0.000   0.000
  0.001  -0.002   0.000   0.071  -0.009   0.000  -0.048   0.009   0.000   0.000   0.004  -0.002  -0.000
  0.004  -0.023   0.000  -0.045   0.002   0.000   0.038   0.009   0.000   0.000  -0.002   0.005   0.000
  0.003  -0.017   0.000  -0.045   0.022   0.000   0.040  -0.023   0.000   0.000  -0.000   0.000   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194203
  Edisp (eV):   -8.99875

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  103406.42687102488.30893************     0.00000    -0.00000   183.33352
  Hartree112474.61953112009.83782************     0.00000    -0.00000   219.26273
  E(xc)   -2502.84225 -2505.30869 -2502.68397     0.00000     0.00000     0.89782
  Local  ************************207466.30643     0.00000    -0.00000  -393.66343
  n-local  -661.27296  -668.82500  -675.35451     0.00000     0.00000    -8.38266
  augment   148.08455   160.15573   160.44299    -0.00000     0.00000    -1.06768
  Kinetic 10125.28024 10304.58375 10265.54535    -0.00000    -0.00000    -4.70197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.35444    -9.61926    -7.10439    -0.00000     0.00000    -0.00342
  -------------------------------------------------------------------------------------
  Total      11.72196    11.82686     1.27609     0.00000     0.00000    -4.32509
  in kB       5.09721     5.14283     0.55490     0.00000     0.00000    -1.88074
  external pressure =        3.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.139E+03 0.411E-11 0.758E+03   -.139E+03 -.159E-13 -.762E+03   -.917E+00 0.000E+00 0.317E+01   0.513E-01 0.803E-12 -.103E+00
   -.109E+03 -.198E-12 0.110E+02   0.109E+03 0.338E-13 -.142E+02   0.124E+00 0.000E+00 0.304E+01   -.452E-02 -.137E-12 0.306E-01
   0.552E+02 -.741E+02 0.925E+02   -.555E+02 0.734E+02 -.964E+02   0.236E+00 0.656E+00 0.375E+01   -.317E-02 -.335E-01 0.124E-01
   0.552E+02 0.741E+02 0.925E+02   -.555E+02 -.734E+02 -.964E+02   0.236E+00 -.656E+00 0.375E+01   -.317E-02 0.335E-01 0.124E-01
   -.835E+02 -.292E-11 0.530E+02   0.841E+02 -.693E-13 -.554E+02   -.618E+00 0.000E+00 0.237E+01   0.174E-02 -.799E-13 -.110E-01
   0.846E+02 0.256E-11 0.741E+03   -.844E+02 0.284E-13 -.746E+03   -.306E+00 0.000E+00 0.429E+01   -.558E-01 -.423E-12 0.393E-01
   -.611E+02 -.923E+02 0.736E+03   0.614E+02 0.922E+02 -.740E+03   -.151E+00 0.204E+00 0.389E+01   -.902E-01 0.609E-01 -.411E-01
   -.611E+02 0.923E+02 0.736E+03   0.614E+02 -.922E+02 -.740E+03   -.151E+00 -.204E+00 0.389E+01   -.902E-01 -.609E-01 -.411E-01
   0.477E+01 -.786E+00 0.941E+02   -.463E+01 0.213E+00 -.958E+02   -.396E-03 0.309E+00 0.158E+01   0.430E-02 -.104E-01 -.114E-01
   0.477E+01 0.786E+00 0.941E+02   -.463E+01 -.213E+00 -.958E+02   -.396E-03 -.309E+00 0.158E+01   0.430E-02 0.104E-01 -.114E-01
   0.419E+01 0.132E+02 -.240E+03   -.399E+01 -.126E+02 0.239E+03   -.224E+00 -.534E+00 0.831E+00   0.266E-02 -.194E-01 0.819E-02
   0.419E+01 -.132E+02 -.240E+03   -.399E+01 0.126E+02 0.239E+03   -.224E+00 0.534E+00 0.831E+00   0.266E-02 0.194E-01 0.819E-02
   0.121E+02 -.299E-13 -.271E+03   -.132E+02 -.279E-15 0.269E+03   0.111E+01 0.000E+00 0.184E+01   0.250E-02 0.126E-12 0.195E-02
   0.258E+02 -.585E-12 -.288E+03   -.260E+02 0.653E-14 0.287E+03   0.359E+00 0.000E+00 0.153E+01   -.108E-01 -.163E-12 0.183E-01
   0.375E+01 -.191E+02 -.227E+03   -.431E+01 0.176E+02 0.226E+03   0.592E+00 0.144E+01 0.779E+00   -.185E-02 -.143E-01 0.415E-02
   0.375E+01 0.191E+02 -.227E+03   -.431E+01 -.176E+02 0.226E+03   0.592E+00 -.144E+01 0.779E+00   -.185E-02 0.143E-01 0.415E-02
   0.103E+02 -.120E+01 -.397E+03   -.842E+01 0.915E+00 0.390E+03   -.216E+01 0.147E+00 0.692E+01   0.630E-02 -.343E-01 -.857E-02
   0.103E+02 0.120E+01 -.397E+03   -.842E+01 -.915E+00 0.390E+03   -.216E+01 -.147E+00 0.692E+01   0.630E-02 0.343E-01 -.857E-02
   -.173E+01 -.588E+01 -.412E+03   0.340E+01 0.646E+01 0.406E+03   -.175E+01 -.400E+00 0.649E+01   -.111E-01 -.359E-01 0.282E-01
   -.173E+01 0.588E+01 -.412E+03   0.340E+01 -.646E+01 0.406E+03   -.175E+01 0.400E+00 0.649E+01   -.111E-01 0.359E-01 0.282E-01
   0.138E+02 0.774E+01 0.771E+03   -.139E+02 -.884E+01 -.776E+03   0.161E+00 0.136E+01 0.558E+01   0.218E-01 0.263E-01 -.666E-01
   0.138E+02 -.774E+01 0.771E+03   -.139E+02 0.884E+01 -.776E+03   0.161E+00 -.136E+01 0.558E+01   0.218E-01 -.263E-01 -.666E-01
   -.602E+01 0.183E+02 0.753E+03   0.468E+01 -.183E+02 -.757E+03   0.140E+01 0.318E-01 0.324E+01   -.253E-01 0.373E-01 0.626E-01
   -.602E+01 -.183E+02 0.753E+03   0.468E+01 0.183E+02 -.757E+03   0.140E+01 -.318E-01 0.324E+01   -.253E-01 -.373E-01 0.626E-01
   0.808E+02 -.248E-12 0.215E+02   -.810E+02 0.101E-13 -.221E+02   0.144E+00 0.000E+00 0.553E+00   0.704E-02 0.251E-12 0.899E-02
   -.532E+02 -.399E-12 -.550E+03   0.534E+02 0.254E-14 0.550E+03   -.258E+00 0.000E+00 0.770E+00   0.293E-01 -.353E-12 0.594E-01
   -.497E+02 -.103E+03 -.212E+03   0.501E+02 0.104E+03 0.211E+03   -.324E+00 -.130E+00 0.863E+00   -.313E-02 -.347E-01 0.516E-02
   -.497E+02 0.103E+03 -.212E+03   0.501E+02 -.104E+03 0.211E+03   -.324E+00 0.130E+00 0.863E+00   -.313E-02 0.347E-01 0.516E-02
   -.894E+01 -.264E-12 0.338E+03   0.977E+01 -.267E-14 -.341E+03   -.647E+00 0.000E+00 0.225E+01   0.919E-02 0.552E-12 0.375E-01
   0.493E+02 -.927E-12 0.777E+03   -.500E+02 0.240E-13 -.779E+03   0.795E+00 0.000E+00 0.176E+01   -.174E-01 -.429E-12 -.526E-02
   0.403E+01 -.921E+02 0.493E+03   -.450E+01 0.918E+02 -.494E+03   0.525E+00 0.352E+00 0.156E+01   0.121E-01 0.378E-01 0.115E-01
   0.403E+01 0.921E+02 0.493E+03   -.450E+01 -.918E+02 -.494E+03   0.525E+00 -.352E+00 0.156E+01   0.121E-01 -.378E-01 0.115E-01
   -.558E+02 -.217E+03 -.732E+03   0.588E+02 0.247E+03 0.755E+03   -.297E+01 -.302E+02 -.230E+02   -.179E-01 -.535E-01 0.216E-01
   -.558E+02 0.217E+03 -.732E+03   0.588E+02 -.247E+03 0.755E+03   -.297E+01 0.302E+02 -.230E+02   -.179E-01 0.535E-01 0.216E-01
   -.476E+02 0.240E+03 -.670E+03   0.496E+02 -.274E+03 0.688E+03   -.212E+01 0.339E+02 -.179E+02   0.164E-02 -.505E-01 0.207E-02
   -.476E+02 -.240E+03 -.670E+03   0.496E+02 0.274E+03 0.688E+03   -.212E+01 -.339E+02 -.179E+02   0.164E-02 0.505E-01 0.207E-02
   0.258E+03 -.311E+02 -.387E+03   -.297E+03 0.383E+02 0.377E+03   0.396E+02 -.721E+01 0.951E+01   -.269E-02 -.280E-01 -.377E-01
   0.258E+03 0.311E+02 -.387E+03   -.297E+03 -.383E+02 0.377E+03   0.396E+02 0.721E+01 0.951E+01   -.269E-02 0.280E-01 -.377E-01
   -.732E+02 -.178E+03 -.673E+03   0.896E+02 0.203E+03 0.691E+03   -.164E+02 -.257E+02 -.179E+02   0.122E-01 -.248E-01 -.848E-02
   -.732E+02 0.178E+03 -.673E+03   0.896E+02 -.203E+03 0.691E+03   -.164E+02 0.257E+02 -.179E+02   0.122E-01 0.248E-01 -.848E-02
   -.777E+02 0.186E+03 -.628E+03   0.940E+02 -.218E+03 0.641E+03   -.161E+02 0.320E+02 -.135E+02   -.291E-01 -.387E-01 0.624E-01
   -.777E+02 -.186E+03 -.628E+03   0.940E+02 0.218E+03 0.641E+03   -.161E+02 -.320E+02 -.135E+02   -.291E-01 0.387E-01 0.624E-01
   0.246E+03 0.219E+02 -.455E+03   -.285E+03 -.286E+02 0.450E+03   0.391E+02 0.670E+01 0.427E+01   -.433E-02 -.385E-01 0.196E-01
   0.246E+03 -.219E+02 -.455E+03   -.285E+03 0.286E+02 0.450E+03   0.391E+02 -.670E+01 0.427E+01   -.433E-02 0.385E-01 0.196E-01
   -.975E+02 -.355E+02 0.879E+02   0.118E+03 0.371E+02 -.137E+03   -.208E+02 -.142E+01 0.495E+02   0.296E-01 -.252E-01 -.414E-02
   -.975E+02 0.355E+02 0.879E+02   0.118E+03 -.371E+02 -.137E+03   -.208E+02 0.142E+01 0.495E+02   0.296E-01 0.252E-01 -.414E-02
   -.701E+02 -.763E+00 0.106E+03   0.856E+02 0.354E+01 -.157E+03   -.154E+02 -.280E+01 0.513E+02   0.128E-01 -.176E-01 0.310E-01
   -.701E+02 0.763E+00 0.106E+03   0.856E+02 -.354E+01 -.157E+03   -.154E+02 0.280E+01 0.513E+02   0.128E-01 0.176E-01 0.310E-01
   0.750E+02 0.591E-12 -.636E+03   -.500E+02 0.164E-13 0.649E+03   -.253E+02 0.000E+00 -.134E+02   0.137E-01 -.140E-12 0.104E+00
   0.763E+01 0.882E+02 -.152E+02   -.619E+01 -.503E+02 0.153E+02   -.160E+01 -.379E+02 -.144E+00   0.264E-01 -.165E-01 -.226E-02
   0.763E+01 -.882E+02 -.152E+02   -.619E+01 0.503E+02 0.153E+02   -.160E+01 0.379E+02 -.144E+00   0.264E-01 0.165E-01 -.226E-02
   -.100E+03 -.438E+02 -.818E+03   0.120E+03 0.293E+02 0.846E+03   -.201E+02 0.146E+02 -.281E+02   -.136E-01 -.570E-01 0.175E-01
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 -----------------------------------------------------------------------------------------------
   -.122E+01 0.283E-10 -.310E+03   -.995E-13 -.274E-12 -.297E-11   0.130E+01 0.000E+00 0.310E+03   -.608E-01 0.737E-12 0.277E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.80295      8.02780      1.97400        -0.001781      0.000000     -0.082231
      4.99706      8.02780      5.30411        -0.113140      0.000000      0.000990
      5.39690     12.94725      4.59741         0.021839      0.007036     -0.062850
      5.39690      3.10835      4.59741         0.021839     -0.007036     -0.062850
      0.39654      0.00000      5.13501        -0.004876      0.000000      0.058211
      3.67090      0.00000      2.11430        -0.096404      0.000000     -0.171576
      2.72023      5.18752      2.29678         0.006140      0.070785     -0.092406
      2.72023     10.86808      2.29678         0.006140     -0.070785     -0.092406
      9.07020     11.87622      3.53685         0.147653     -0.257186     -0.063263
      9.07020      4.17938      3.53685         0.147653      0.257186     -0.063263
      1.11413     11.73659      8.52880        -0.027902     -0.046662      0.053528
      1.11413      4.31901      8.52880        -0.027902      0.046662      0.053528
      8.22510      0.00000      8.91154         0.000565      0.000000     -0.166944
      3.31557      8.02780      8.95262         0.112780      0.000000     -0.048066
      6.03055     12.47130      8.44936         0.029622      0.043099     -0.056677
      6.03055      3.58430      8.44936         0.029622     -0.043099     -0.056677
      8.53114     13.39128      7.09148        -0.213062     -0.131049      0.209774
      8.53114      2.66432      7.09148        -0.213062      0.131049      0.209774
      3.73687     10.76649      7.22777        -0.101016      0.110778      0.293926
      3.73687      5.28911      7.22777        -0.101016     -0.110778      0.293926
      9.37784      5.33121      0.82143         0.029021      0.296937      0.203834
      9.37784     10.72439      0.82143         0.029021     -0.296937      0.203834
      4.67991      2.88214      1.02382         0.041795      0.003183     -0.039050
      4.67991     13.17346      1.02382         0.041795     -0.003183     -0.039050
      1.63671      8.02780      5.19688         0.085962      0.000000      0.014501
      7.91275      8.02780      7.74727        -0.054849      0.000000      0.109132
      2.77053     14.13535      6.15149         0.018042      0.011652     -0.041264
      2.77053      1.92025      6.15149         0.018042     -0.011652     -0.041264
      6.80976      0.00000      4.06837         0.177799      0.000000     -0.173159
      0.52762      0.00000      2.23059         0.027847      0.000000      0.074791
      5.65758      6.04394      3.16626         0.071403      0.077121      0.114858
      5.65758     10.01166      3.16626         0.071403     -0.077121      0.114858
      4.23654     11.89400      8.09686        -0.065714      0.088675     -0.015485
      4.23654      4.16160      8.09686        -0.065714     -0.088675     -0.015485
      8.93711     12.16007      7.86840        -0.082918     -0.130130     -0.053540
      8.93711      3.89553      7.86840        -0.082918      0.130130     -0.053540
      7.03190     13.42020      7.09998        -0.015911      0.029315      0.039453
      7.03190      2.63540      7.09998        -0.015911     -0.029315      0.039453
      9.00316     14.55491      7.94426         0.050312      0.184385     -0.063247
      9.00316      1.50069      7.94426         0.050312     -0.184385     -0.063247
      4.21380      9.49163      7.87503         0.155513     -0.171325      0.055947
      4.21380      6.56397      7.87503         0.155513      0.171325      0.055947
      2.25049     10.79033      7.34016        -0.149376     -0.049452     -0.114406
      2.25049      5.26527      7.34016        -0.149376      0.049452     -0.114406
      9.08593     13.45364      5.77223         0.015818      0.128946     -0.011203
      9.08593      2.60196      5.77223         0.015818     -0.128946     -0.011203
      4.17691     10.85665      5.86182         0.095067     -0.077770     -0.014481
      4.17691      5.19895      5.86182         0.095067      0.077770     -0.014481
      1.52270      8.02780      8.10670        -0.155253      0.000000      0.144438
      7.70063     10.95298      5.01244        -0.137942     -0.064819     -0.047804
      7.70063      5.10262      5.01244        -0.137942      0.064819     -0.047804
      1.86614     13.54971      8.83401         0.177624      0.108490     -0.237587
      1.86614      2.50589      8.83401         0.177624     -0.108490     -0.237587
      6.65513     10.62739      8.79490         0.107258     -0.118462     -0.160142
      6.65513      5.42821      8.79490         0.107258      0.118462     -0.160142
      0.82216     10.95831      4.90094         0.155299     -0.061319     -0.035618
      0.82216      5.09729      4.90094         0.155299      0.061319     -0.035618
      2.91371      8.02780      2.31697         0.175001      0.000000     -0.066918
      4.13994      4.08743      0.38253         0.003244      0.203730      0.057105
      4.13994     11.96817      0.38253         0.003244     -0.203730      0.057105
      8.80870      3.96852      0.79832         0.151276      0.101227      0.039210
      8.80870     12.08708      0.79832         0.151276     -0.101227      0.039210
      1.13275      5.37071      0.25298        -0.004549     -0.148258     -0.022760
      1.13275     10.68489      0.25298        -0.004549      0.148258     -0.022760
      8.52890      6.33742      0.17001        -0.126308     -0.239027      0.042379
      8.52890      9.71818      0.17001        -0.126308      0.239027      0.042379
      4.32334      1.68630      0.24715        -0.041471     -0.215528     -0.092442
      4.32334     14.36930      0.24715        -0.041471      0.215528     -0.092442
      6.17183      2.97779      1.09267         0.342207     -0.031838      0.174797
      6.17183     13.07781      1.09267         0.342207      0.031838      0.174797
      9.49547      5.71397      2.35764        -0.178601     -0.207050     -0.305059
      9.49547     10.34163      2.35764        -0.178601      0.207050     -0.305059
      4.14726      2.74393      2.44159        -0.140088     -0.038167      0.072216
      4.14726     13.31167      2.44159        -0.140088      0.038167      0.072216
      5.10551      8.02780     10.07876         0.039741      0.000000     -0.021563
      6.32704      0.00000      8.84420         0.012745      0.000000      0.387563
      0.27938      0.00000     10.20519         0.201918      0.000000      0.008362
      0.97318      2.77772      3.35043         0.072776     -0.187778     -0.071005
      0.97318     13.27788      3.35043         0.072776      0.187778     -0.071005
      5.86248     13.30276     10.27977        -0.068441      0.103218      0.047266
      5.86248      2.75284     10.27977        -0.068441     -0.103218      0.047266
      0.77928     10.68740     10.17222         0.037773     -0.556968      0.326003
      0.77928      5.36820     10.17222         0.037773      0.556968      0.326003
      7.60941      2.89928      3.15694        -0.229669     -0.091961     -0.126128
      7.60941     13.15632      3.15694        -0.229669      0.091961     -0.126128
      5.35263      0.00000      6.35896         0.007084      0.000000      0.067986
      1.48503      8.02780      7.08501         0.055224      0.000000     -0.056032
      0.58725      8.02780      8.40733        -0.012588      0.000000     -0.085738
      6.97653     10.50478      4.43800         0.028378      0.067320     -0.041797
      6.97653      5.55082      4.43800         0.028378     -0.067320     -0.041797
      8.13979     10.24636      5.51907         0.061855      0.021382     -0.108466
      8.13979      5.80924      5.51907         0.061855     -0.021382     -0.108466
      2.35048     13.73542      7.91377        -0.037518      0.093347      0.225984
      2.35048      2.32018      7.91377        -0.037518     -0.093347      0.225984
      1.06759     14.11520      8.72118        -0.141191      0.127065      0.002540
      1.06759      1.94040      8.72118        -0.141191     -0.127065      0.002540
      7.37421     10.23046      8.24877         0.182690     -0.149369      0.122827
      7.37421      5.82514      8.24877         0.182690      0.149369      0.122827
      5.89931     10.02363      8.59139        -0.226886     -0.103775      0.102647
      5.89931      6.03197      8.59139        -0.226886      0.103775      0.102647
      0.98548      9.97851      4.85484         0.042185      0.147298     -0.021587
      0.98548      6.07709      4.85484         0.042185     -0.147298     -0.021587
      1.43509     11.29059      5.58018        -0.016164     -0.030463     -0.040799
      1.43509      4.76501      5.58018        -0.016164      0.030463     -0.040799
      2.68932      8.02780      3.27063         0.065739      0.000000     -0.080354
      3.89205      8.02780      2.25201        -0.134478      0.000000      0.125659
      5.17005      8.02780     11.04829         0.026082      0.000000      0.067301
      6.01342      8.02780      9.69321         0.006664      0.000000     -0.006809
      5.73081      0.00000      7.28226        -0.030122      0.000000      0.407872
      0.32415      0.00000     11.17858        -0.116491      0.000000      0.135471
      5.53390      0.00000      9.40654         0.170537      0.000000     -0.070505
      1.21895      0.00000      9.89698        -0.258287      0.000000      0.004978
      1.64875      2.63630      4.04354        -0.023926      0.039781     -0.106102
      1.64875     13.41930      4.04354        -0.023926     -0.039781     -0.106102
      0.91948      1.91676      2.82273        -0.081840      0.256060      0.040540
      0.91948     14.13884      2.82273        -0.081840     -0.256060      0.040540
      4.95472     13.34805     10.64073        -0.097411     -0.121360      0.059984
      4.95472      2.70755     10.64073        -0.097411      0.121360      0.059984
      6.25414     14.18650     10.46892         0.087830      0.091194     -0.160356
      6.25414      1.86910     10.46892         0.087830     -0.091194     -0.160356
      9.46968     10.45547     10.44731        -0.031429      0.074867     -0.009079
      9.46968      5.60013     10.44731        -0.031429     -0.074867     -0.009079
      1.32579      9.86309     10.39590        -0.025285      0.246693     -0.136159
      1.32579      6.19251     10.39590        -0.025285     -0.246693     -0.136159
      7.87004      1.96198      3.18359         0.042301     -0.061921     -0.081877
      7.87004     14.09362      3.18359         0.042301      0.061921     -0.081877
      7.00876      2.97006      2.28069         0.130889      0.098859     -0.140642
      7.00876     13.08554      2.28069         0.130889     -0.098859     -0.140642
      6.07242      0.00000      5.33225        -0.215538      0.000000      0.015482
      4.37074      0.00000      6.33299        -0.054272      0.000000     -0.015926
 -----------------------------------------------------------------------------------
    total drift:                                0.020941      0.000000      0.081241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -662.9341640512 eV

  energy  without entropy=     -662.8609870830  energy(sigma->0) =     -662.89757557
 
 d Force = 0.1149798E+00[ 0.915E-01, 0.138E+00]  d Energy = 0.1166187E+00-0.164E-02
 d Force = 0.2841650E+03[ 0.285E+03, 0.283E+03]  d Ewald  = 0.2841667E+03-0.167E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.116619  1 .order   -0.114980   -0.138434   -0.091525
  (g-gl).g = 0.489E+00      g.g   = 0.468E+00  gl.gl    = 0.473E+00
 g(Force)  = 0.468E+00   g(Stress)= 0.000E+00 ortho     =-0.780E-03
 gamma     =   1.03411
 trial     =   0.29613
 opt step  =   0.87393  (harmonic =   0.87393) maximal distance =0.10532217
 next E    =  -663.021814   (d E  =  -0.20427)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4648221E+00  (-0.2735893E+02)
 number of electron     559.9999925 magnetization 
 augmentation part       34.5562146 magnetization 

  free energy =  -0.653470841966E+03  energy without entropy=  -0.653404891927E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8535896E+00  (-0.9647533E+00)
 number of electron     559.9999931 magnetization 
 augmentation part       34.4421169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3412
  0.3412

  free energy =  -0.654324431591E+03  energy without entropy=  -0.654262046033E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.1277914E+00  (-0.1129414E+01)
 number of electron     559.9999924 magnetization 
 augmentation part       34.7767921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4322
  0.6714  0.1930

  free energy =  -0.654452223033E+03  energy without entropy=  -0.654411533497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1078716E+00  (-0.3449036E+00)
 number of electron     559.9999918 magnetization 
 augmentation part       34.3029881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3510
  0.7357  0.1587  0.1587

  free energy =  -0.654344351446E+03  energy without entropy=  -0.654302564727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2021267E+00  (-0.2841812E+00)
 number of electron     559.9999925 magnetization 
 augmentation part       34.7239159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5796
  1.0073  1.0073  0.1942  0.1098

  free energy =  -0.654142224743E+03  energy without entropy=  -0.654102411268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7825033E-01  (-0.2629435E+00)
 number of electron     559.9999930 magnetization 
 augmentation part       34.3671756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6880
  1.5806  1.1241  0.3906  0.2382  0.1067

  free energy =  -0.654220475070E+03  energy without entropy=  -0.654165102578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1141781E+00  (-0.2707808E+00)
 number of electron     559.9999923 magnetization 
 augmentation part       34.5332214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7408
  2.0250  1.0540  0.7160  0.2715  0.2715  0.1068

  free energy =  -0.654106296927E+03  energy without entropy=  -0.654049495757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5822800E-02  (-0.1356837E-01)
 number of electron     559.9999923 magnetization 
 augmentation part       34.6032114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7335
  2.2784  0.9299  0.6270  0.6270  0.3078  0.2576  0.1069

  free energy =  -0.654112119727E+03  energy without entropy=  -0.654051147967E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4143797E-01  (-0.1366631E-01)
 number of electron     559.9999925 magnetization 
 augmentation part       34.5471653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7149
  2.3037  0.9145  0.9145  0.4777  0.4777  0.1069  0.2621  0.2621

  free energy =  -0.654070681755E+03  energy without entropy=  -0.654006768507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1893320E-02  (-0.8718470E-03)
 number of electron     559.9999924 magnetization 
 augmentation part       34.5578905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7608
  2.4207  1.0335  1.0335  0.5760  0.5760  0.5542  0.1069  0.2730  0.2730

  free energy =  -0.654072575075E+03  energy without entropy=  -0.654007834943E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.3981535E-02  (-0.6202148E-02)
 number of electron     559.9999926 magnetization 
 augmentation part       34.5295036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8196
  2.5270  1.2834  1.2834  0.6983  0.6983  0.6723  0.1069  0.2663  0.2866  0.3736

  free energy =  -0.654068593540E+03  energy without entropy=  -0.654000392779E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.2985560E-03  (-0.1383448E-02)
 number of electron     559.9999925 magnetization 
 augmentation part       34.5224813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8728
  2.4905  1.8590  1.0973  1.0973  0.7098  0.6559  0.6559  0.1069  0.2659  0.2880
  0.3744

  free energy =  -0.654068294984E+03  energy without entropy=  -0.653998927026E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(  13)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.3990234E-04  (-0.7352815E-04)
 number of electron     559.9999925 magnetization 
 augmentation part       34.5224813 magnetization 

  free energy =  -0.654068255082E+03  energy without entropy=  -0.653998978502E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1254       2 -39.3177       3 -38.5094       4 -38.5094       5 -39.3645
       6 -37.4643       7 -37.1985       8 -37.1985       9 -42.3030      10 -42.3030
      11 -45.0063      12 -45.0063      13 -45.1994      14 -44.8020      15 -45.2867
      16 -45.2867      17-100.4620      18-100.4620      19-100.2495      20-100.2495
      21 -96.2740      22 -96.2740      23 -96.2465      24 -96.2465      25 -97.5882
      26 -98.0514      27 -97.6116      28 -97.6116      29 -98.1173      30 -96.0689
      31 -96.1196      32 -96.1196      33 -80.0178      34 -80.0178      35 -80.2679
      36 -80.2679      37 -80.2410      38 -80.2410      39 -80.2941      40 -80.2941
      41 -79.9714      42 -79.9714      43 -80.1684      44 -80.1684      45 -79.5614
      46 -79.5614      47 -79.3665      48 -79.3665      49 -79.9890      50 -78.7153
      51 -78.7153      52 -80.4426      53 -80.4426      54 -80.9869      55 -80.9869
      56 -78.9696      57 -78.9696      58 -77.4121      59 -76.0450      60 -76.0450
      61 -76.1356      62 -76.1356      63 -76.1074      64 -76.1074      65 -76.1076
      66 -76.1076      67 -75.9473      68 -75.9473      69 -76.3493      70 -76.3493
      71 -76.1952      72 -76.1952      73 -76.0242      74 -76.0242      75 -81.2354
      76 -79.2827      77 -82.2323      78 -78.5906      79 -78.5906      80 -82.1657
      81 -82.1657      82 -81.6038      83 -81.6038      84 -77.8274      85 -77.8274
      86 -79.9340      87 -42.6611      88 -43.5517      89 -41.2786      90 -41.2786
      91 -42.8271      92 -42.8271      93 -42.6695      94 -42.6695      95 -44.1918
      96 -44.1918      97 -44.3767      98 -44.3767      99 -44.3358     100 -44.3358
     101 -42.3246     102 -42.3246     103 -42.9521     104 -42.9521     105 -41.4757
     106 -41.3278     107 -44.9805     108 -44.6685     109 -43.0409     110 -45.9097
     111 -44.1121     112 -45.6837     113 -42.5257     114 -42.5257     115 -41.4614
     116 -41.4614     117 -45.7356     118 -45.7356     119 -45.6013     120 -45.6013
     121 -45.1708     122 -45.1708     123 -44.2556     124 -44.2556     125 -41.9919
     126 -41.9919     127 -39.7993     128 -39.7993     129 -41.3069     130 -43.2839
 
 
 
 E-fermi :  -2.1784     XC(G=0):  -4.2028     alpha+bet : -3.1975

 Fermi energy:        -2.1783511001

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0971      2.00000
      2     -32.0435      2.00000
      3     -31.2596      2.00000
      4     -31.2596      2.00000
      5     -30.2112      2.00000
      6     -29.9507      2.00000
      7     -29.9502      2.00000
      8     -29.8716      2.00000
      9     -28.8482      2.00000
     10     -28.8429      2.00000
     11     -28.7487      2.00000
     12     -28.7436      2.00000
     13     -26.7912      2.00000
     14     -26.7537      2.00000
     15     -26.7512      2.00000
     16     -26.0031      2.00000
     17     -26.0018      2.00000
     18     -25.8274      2.00000
     19     -25.7120      2.00000
     20     -25.6773      2.00000
     21     -25.0495      2.00000
     22     -25.0473      2.00000
     23     -24.7820      2.00000
     24     -24.7778      2.00000
     25     -24.7530      2.00000
     26     -24.7472      2.00000
     27     -24.7466      2.00000
     28     -24.7389      2.00000
     29     -24.7062      2.00000
     30     -24.7025      2.00000
     31     -24.6618      2.00000
     32     -24.6598      2.00000
     33     -24.5805      2.00000
     34     -24.5365      2.00000
     35     -24.5302      2.00000
     36     -24.5288      2.00000
     37     -24.4917      2.00000
     38     -24.4892      2.00000
     39     -24.3696      2.00000
     40     -24.3362      2.00000
     41     -23.6861      2.00000
     42     -23.6823      2.00000
     43     -23.2316      2.00000
     44     -23.2312      2.00000
     45     -23.2092      2.00000
     46     -23.1711      2.00000
     47     -23.1679      2.00000
     48     -22.4393      2.00000
     49     -22.4364      2.00000
     50     -22.1625      2.00000
     51     -20.7206      2.00000
     52     -20.7152      2.00000
     53     -20.6946      2.00000
     54     -20.6943      2.00000
     55     -20.6235      2.00000
     56     -20.6234      2.00000
     57     -20.5496      2.00000
     58     -20.5441      2.00000
     59     -20.4150      2.00000
     60     -20.4069      2.00000
     61     -20.1847      2.00000
     62     -20.1842      2.00000
     63     -18.1648      2.00000
     64     -17.5009      2.00000
     65     -17.2764      2.00000
     66     -17.2556      2.00000
     67     -17.2072      2.00000
     68     -15.9935      2.00000
     69     -15.9736      2.00000
     70     -15.9384      2.00000
     71     -15.6316      2.00000
     72     -15.6139      2.00000
     73     -15.6060      2.00000
     74     -15.3719      2.00000
     75     -15.3615      2.00000
     76     -15.2830      2.00000
     77     -14.9868      2.00000
     78     -14.8887      2.00000
     79     -14.8818      2.00000
     80     -14.8429      2.00000
     81     -14.7836      2.00000
     82     -14.7811      2.00000
     83     -14.7556      2.00000
     84     -14.6350      2.00000
     85     -14.6272      2.00000
     86     -14.5936      2.00000
     87     -14.5622      2.00000
     88     -14.4701      2.00000
     89     -14.4029      2.00000
     90     -13.8239      2.00000
     91     -13.7694      2.00000
     92     -13.7405      2.00000
     93     -13.6866      2.00000
     94     -13.6725      2.00000
     95     -13.6608      2.00000
     96     -13.5192      2.00000
     97     -13.5148      2.00000
     98     -13.5087      2.00000
     99     -13.4947      2.00000
    100     -13.4500      2.00000
    101     -13.4473      2.00000
    102     -13.4296      2.00000
    103     -13.3845      2.00000
    104     -13.3554      2.00000
    105     -13.2927      2.00000
    106     -13.2360      2.00000
    107     -12.7963      2.00000
    108     -12.6703      2.00000
    109     -12.6314      2.00000
    110     -12.5399      2.00000
    111     -12.4482      2.00000
    112     -12.4477      2.00000
    113     -12.3989      2.00000
    114     -12.3375      2.00000
    115     -12.3235      2.00000
    116     -12.1637      2.00000
    117     -12.1446      2.00000
    118     -12.0772      2.00000
    119     -11.7170      2.00000
    120     -11.7139      2.00000
    121     -11.6746      2.00000
    122     -11.6710      2.00000
    123     -11.6164      2.00000
    124     -11.4499      2.00000
    125     -11.3929      2.00000
    126     -11.3745      2.00000
    127     -11.3362      2.00000
    128     -11.3273      2.00000
    129     -11.1502      2.00000
    130     -11.1334      2.00000
    131     -11.0960      2.00000
    132     -11.0713      2.00000
    133     -11.0129      2.00000
    134     -10.9813      2.00000
    135     -10.9199      2.00000
    136     -10.7986      2.00000
    137     -10.7578      2.00000
    138     -10.6900      2.00000
    139     -10.6731      2.00000
    140     -10.5490      2.00000
    141     -10.2022      2.00000
    142     -10.1914      2.00000
    143     -10.1778      2.00000
    144     -10.1530      2.00000
    145     -10.1410      2.00000
    146     -10.0288      2.00000
    147      -9.6375      2.00000
    148      -9.6366      2.00000
    149      -9.4903      2.00000
    150      -9.4863      2.00000
    151      -9.2295      2.00000
    152      -9.1380      2.00000
    153      -9.1369      2.00000
    154      -9.0579      2.00000
    155      -9.0003      2.00000
    156      -8.9875      2.00000
    157      -8.9447      2.00000
    158      -8.9292      2.00000
    159      -8.9067      2.00000
    160      -8.8480      2.00000
    161      -8.7854      2.00000
    162      -8.7091      2.00000
    163      -8.6544      2.00000
    164      -8.5710      2.00000
    165      -8.5410      2.00000
    166      -8.5126      2.00000
    167      -8.5025      2.00000
    168      -8.4205      2.00000
    169      -8.3879      2.00000
    170      -8.3663      2.00000
    171      -8.3604      2.00000
    172      -8.3557      2.00000
    173      -8.3119      2.00000
    174      -8.2973      2.00000
    175      -8.2690      2.00000
    176      -8.2067      2.00000
    177      -8.1417      2.00000
    178      -8.1082      2.00000
    179      -8.0966      2.00000
    180      -8.0236      2.00000
    181      -7.9567      2.00000
    182      -7.8933      2.00000
    183      -7.8724      2.00000
    184      -7.8065      2.00000
    185      -7.7485      2.00000
    186      -7.6659      2.00000
    187      -7.6490      2.00000
    188      -7.6059      2.00000
    189      -7.5545      2.00000
    190      -7.5359      2.00000
    191      -7.3903      2.00000
    192      -7.3607      2.00000
    193      -7.3579      2.00000
    194      -7.3119      2.00000
    195      -7.3118      2.00000
    196      -7.2914      2.00000
    197      -7.2661      2.00000
    198      -7.0619      2.00000
    199      -7.0376      2.00000
    200      -7.0112      2.00000
    201      -6.9458      2.00000
    202      -6.9108      2.00000
    203      -6.7332      2.00000
    204      -6.7287      2.00000
    205      -6.5636      2.00000
    206      -6.5488      2.00000
    207      -6.5057      2.00000
    208      -6.4796      2.00000
    209      -6.4662      2.00000
    210      -6.4037      2.00000
    211      -6.3506      2.00000
    212      -6.3414      2.00000
    213      -6.3194      2.00000
    214      -6.2835      2.00000
    215      -6.2264      2.00000
    216      -6.1455      2.00000
    217      -6.1379      2.00000
    218      -6.1121      2.00000
    219      -5.8874      2.00000
    220      -5.8063      2.00000
    221      -5.7340      2.00000
    222      -5.7161      2.00000
    223      -5.6854      2.00000
    224      -5.6575      2.00000
    225      -5.6326      2.00000
    226      -5.6251      2.00000
    227      -5.6023      2.00000
    228      -5.5738      2.00000
    229      -5.5137      2.00000
    230      -5.4959      2.00000
    231      -5.3845      2.00000
    232      -5.3006      2.00000
    233      -5.2679      2.00000
    234      -5.2289      2.00000
    235      -5.2225      2.00000
    236      -5.1584      2.00000
    237      -5.1060      2.00000
    238      -4.9814      2.00000
    239      -4.7924      2.00000
    240      -4.7123      2.00000
    241      -4.6993      2.00000
    242      -4.6455      2.00000
    243      -4.6190      2.00000
    244      -4.5877      2.00000
    245      -4.5848      2.00000
    246      -4.5414      2.00000
    247      -4.4255      2.00000
    248      -4.4179      2.00000
    249      -4.3359      2.00000
    250      -4.3224      2.00000
    251      -4.3087      2.00000
    252      -4.2689      2.00000
    253      -4.2175      2.00000
    254      -4.2110      2.00000
    255      -4.1410      2.00000
    256      -4.1346      2.00000
    257      -4.0817      2.00000
    258      -4.0423      2.00000
    259      -3.9948      2.00000
    260      -3.9699      2.00000
    261      -3.9359      2.00000
    262      -3.9333      2.00000
    263      -3.8962      2.00000
    264      -3.7620      2.00000
    265      -3.7448      2.00000
    266      -3.7405      2.00000
    267      -3.7084      2.00000
    268      -3.6059      2.00000
    269      -2.5959      2.00000
    270      -2.5899      2.00000
    271      -2.5016      2.00000
    272      -2.5003      2.00000
    273      -2.4835      2.00000
    274      -2.4776      2.00000
    275      -2.3981      2.00000
    276      -2.3638      2.00000
    277      -2.3295      1.99998
    278      -2.3052      1.99967
    279      -2.2653      1.98609
    280      -2.1824      1.09161
    281      -2.1444      0.33636
    282      -2.1440      0.33110
    283      -1.2147      0.00000
    284      -0.7341      0.00000
    285      -0.4225      0.00000
    286      -0.3619      0.00000
    287      -0.3248      0.00000
    288      -0.0540      0.00000
    289       0.0859      0.00000
    290       0.4812      0.00000
    291       0.5065      0.00000
    292       0.6578      0.00000
    293       0.8520      0.00000
    294       1.1222      0.00000
    295       1.1580      0.00000
    296       1.2913      0.00000
    297       1.3880      0.00000
    298       1.4108      0.00000
    299       1.6006      0.00000
    300       1.6879      0.00000
    301       1.7332      0.00000
    302       1.7653      0.00000
    303       1.8404      0.00000
    304       1.8485      0.00000
    305       1.9727      0.00000
    306       1.9811      0.00000
    307       2.0962      0.00000
    308       2.0974      0.00000
    309       2.1805      0.00000
    310       2.2875      0.00000
    311       2.3183      0.00000
    312       2.4116      0.00000
    313       2.4135      0.00000
    314       2.4246      0.00000
    315       2.5004      0.00000
    316       2.5576      0.00000
    317       2.6431      0.00000
    318       2.6626      0.00000
    319       2.6882      0.00000
    320       2.7203      0.00000
    321       2.7876      0.00000
    322       2.8188      0.00000
    323       2.8713      0.00000
    324       2.9031      0.00000
    325       2.9652      0.00000
    326       3.0056      0.00000
    327       3.0292      0.00000
    328       3.0405      0.00000
    329       3.0774      0.00000
    330       3.0919      0.00000
    331       3.1493      0.00000
    332       3.1679      0.00000
    333       3.2112      0.00000
    334       3.2317      0.00000
    335       3.2883      0.00000
    336       3.3344      0.00000
    337       3.3349      0.00000
    338       3.3897      0.00000
    339       3.4001      0.00000
    340       3.4192      0.00000
    341       3.5327      0.00000
    342       3.5429      0.00000
    343       3.5674      0.00000
    344       3.6484      0.00000
    345       3.6653      0.00000
    346       3.7342      0.00000
    347       3.7729      0.00000
    348       3.7932      0.00000
    349       3.8482      0.00000
    350       3.8941      0.00000
    351       3.9150      0.00000
    352       3.9569      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0971      2.00000
      2     -32.0435      2.00000
      3     -31.2596      2.00000
      4     -31.2596      2.00000
      5     -30.2112      2.00000
      6     -29.9507      2.00000
      7     -29.9502      2.00000
      8     -29.8716      2.00000
      9     -28.8479      2.00000
     10     -28.8425      2.00000
     11     -28.7490      2.00000
     12     -28.7439      2.00000
     13     -26.7912      2.00000
     14     -26.7537      2.00000
     15     -26.7512      2.00000
     16     -26.0032      2.00000
     17     -26.0020      2.00000
     18     -25.8274      2.00000
     19     -25.7120      2.00000
     20     -25.6773      2.00000
     21     -25.0502      2.00000
     22     -25.0478      2.00000
     23     -24.7821      2.00000
     24     -24.7779      2.00000
     25     -24.7498      2.00000
     26     -24.7455      2.00000
     27     -24.7415      2.00000
     28     -24.7311      2.00000
     29     -24.7120      2.00000
     30     -24.7103      2.00000
     31     -24.6617      2.00000
     32     -24.6596      2.00000
     33     -24.5802      2.00000
     34     -24.5366      2.00000
     35     -24.5296      2.00000
     36     -24.5294      2.00000
     37     -24.4933      2.00000
     38     -24.4905      2.00000
     39     -24.3695      2.00000
     40     -24.3364      2.00000
     41     -23.6861      2.00000
     42     -23.6823      2.00000
     43     -23.2316      2.00000
     44     -23.2311      2.00000
     45     -23.2093      2.00000
     46     -23.1714      2.00000
     47     -23.1682      2.00000
     48     -22.4389      2.00000
     49     -22.4360      2.00000
     50     -22.1625      2.00000
     51     -20.7214      2.00000
     52     -20.7162      2.00000
     53     -20.6910      2.00000
     54     -20.6909      2.00000
     55     -20.6276      2.00000
     56     -20.6276      2.00000
     57     -20.5484      2.00000
     58     -20.5429      2.00000
     59     -20.4151      2.00000
     60     -20.4069      2.00000
     61     -20.1844      2.00000
     62     -20.1840      2.00000
     63     -18.1643      2.00000
     64     -17.5008      2.00000
     65     -17.2774      2.00000
     66     -17.2558      2.00000
     67     -17.2071      2.00000
     68     -15.9934      2.00000
     69     -15.9734      2.00000
     70     -15.9383      2.00000
     71     -15.6323      2.00000
     72     -15.6130      2.00000
     73     -15.6059      2.00000
     74     -15.3717      2.00000
     75     -15.3614      2.00000
     76     -15.2832      2.00000
     77     -14.9778      2.00000
     78     -14.8898      2.00000
     79     -14.8779      2.00000
     80     -14.8505      2.00000
     81     -14.7829      2.00000
     82     -14.7807      2.00000
     83     -14.7564      2.00000
     84     -14.6367      2.00000
     85     -14.6344      2.00000
     86     -14.5823      2.00000
     87     -14.5568      2.00000
     88     -14.4766      2.00000
     89     -14.4128      2.00000
     90     -13.8271      2.00000
     91     -13.7695      2.00000
     92     -13.7406      2.00000
     93     -13.6865      2.00000
     94     -13.6725      2.00000
     95     -13.6651      2.00000
     96     -13.5212      2.00000
     97     -13.5137      2.00000
     98     -13.5048      2.00000
     99     -13.5024      2.00000
    100     -13.4499      2.00000
    101     -13.4475      2.00000
    102     -13.4303      2.00000
    103     -13.3773      2.00000
    104     -13.3580      2.00000
    105     -13.2823      2.00000
    106     -13.2267      2.00000
    107     -12.7902      2.00000
    108     -12.6846      2.00000
    109     -12.6347      2.00000
    110     -12.5167      2.00000
    111     -12.4743      2.00000
    112     -12.4311      2.00000
    113     -12.3891      2.00000
    114     -12.2996      2.00000
    115     -12.2755      2.00000
    116     -12.2498      2.00000
    117     -12.2056      2.00000
    118     -12.0466      2.00000
    119     -11.7187      2.00000
    120     -11.7171      2.00000
    121     -11.6811      2.00000
    122     -11.6691      2.00000
    123     -11.6252      2.00000
    124     -11.4514      2.00000
    125     -11.3861      2.00000
    126     -11.3737      2.00000
    127     -11.3344      2.00000
    128     -11.3255      2.00000
    129     -11.1185      2.00000
    130     -11.1183      2.00000
    131     -11.0989      2.00000
    132     -11.0973      2.00000
    133     -11.0082      2.00000
    134     -10.9790      2.00000
    135     -10.8981      2.00000
    136     -10.8103      2.00000
    137     -10.7786      2.00000
    138     -10.6912      2.00000
    139     -10.6866      2.00000
    140     -10.5448      2.00000
    141     -10.2040      2.00000
    142     -10.1883      2.00000
    143     -10.1834      2.00000
    144     -10.1560      2.00000
    145     -10.1420      2.00000
    146     -10.0231      2.00000
    147      -9.6391      2.00000
    148      -9.6363      2.00000
    149      -9.4163      2.00000
    150      -9.4136      2.00000
    151      -9.2227      2.00000
    152      -9.1811      2.00000
    153      -9.1517      2.00000
    154      -9.1135      2.00000
    155      -9.1008      2.00000
    156      -9.0280      2.00000
    157      -8.9706      2.00000
    158      -8.8914      2.00000
    159      -8.8582      2.00000
    160      -8.8020      2.00000
    161      -8.7979      2.00000
    162      -8.6547      2.00000
    163      -8.6516      2.00000
    164      -8.6252      2.00000
    165      -8.5294      2.00000
    166      -8.4797      2.00000
    167      -8.4751      2.00000
    168      -8.4513      2.00000
    169      -8.4083      2.00000
    170      -8.4069      2.00000
    171      -8.3729      2.00000
    172      -8.3418      2.00000
    173      -8.3206      2.00000
    174      -8.2729      2.00000
    175      -8.2505      2.00000
    176      -8.2360      2.00000
    177      -8.1034      2.00000
    178      -8.1000      2.00000
    179      -8.0936      2.00000
    180      -8.0109      2.00000
    181      -7.9180      2.00000
    182      -7.8962      2.00000
    183      -7.8584      2.00000
    184      -7.7844      2.00000
    185      -7.7720      2.00000
    186      -7.6781      2.00000
    187      -7.6666      2.00000
    188      -7.6097      2.00000
    189      -7.5630      2.00000
    190      -7.5368      2.00000
    191      -7.3855      2.00000
    192      -7.3723      2.00000
    193      -7.3627      2.00000
    194      -7.3380      2.00000
    195      -7.3053      2.00000
    196      -7.2836      2.00000
    197      -7.2432      2.00000
    198      -7.0678      2.00000
    199      -7.0461      2.00000
    200      -7.0139      2.00000
    201      -6.9336      2.00000
    202      -6.9225      2.00000
    203      -6.7483      2.00000
    204      -6.7237      2.00000
    205      -6.5908      2.00000
    206      -6.5435      2.00000
    207      -6.5262      2.00000
    208      -6.4681      2.00000
    209      -6.4549      2.00000
    210      -6.4121      2.00000
    211      -6.3833      2.00000
    212      -6.3287      2.00000
    213      -6.3185      2.00000
    214      -6.2971      2.00000
    215      -6.2275      2.00000
    216      -6.1294      2.00000
    217      -6.0919      2.00000
    218      -6.0726      2.00000
    219      -5.8838      2.00000
    220      -5.8243      2.00000
    221      -5.7454      2.00000
    222      -5.7385      2.00000
    223      -5.6948      2.00000
    224      -5.6655      2.00000
    225      -5.6539      2.00000
    226      -5.6111      2.00000
    227      -5.5642      2.00000
    228      -5.5566      2.00000
    229      -5.4970      2.00000
    230      -5.4817      2.00000
    231      -5.3883      2.00000
    232      -5.3067      2.00000
    233      -5.2670      2.00000
    234      -5.2472      2.00000
    235      -5.2215      2.00000
    236      -5.1516      2.00000
    237      -5.1238      2.00000
    238      -4.9837      2.00000
    239      -4.7794      2.00000
    240      -4.6869      2.00000
    241      -4.6848      2.00000
    242      -4.6654      2.00000
    243      -4.6615      2.00000
    244      -4.5993      2.00000
    245      -4.5901      2.00000
    246      -4.4974      2.00000
    247      -4.4637      2.00000
    248      -4.4418      2.00000
    249      -4.3420      2.00000
    250      -4.3367      2.00000
    251      -4.2620      2.00000
    252      -4.2433      2.00000
    253      -4.2279      2.00000
    254      -4.1953      2.00000
    255      -4.1540      2.00000
    256      -4.1529      2.00000
    257      -4.0879      2.00000
    258      -4.0656      2.00000
    259      -4.0203      2.00000
    260      -3.9722      2.00000
    261      -3.9576      2.00000
    262      -3.9315      2.00000
    263      -3.8942      2.00000
    264      -3.7666      2.00000
    265      -3.7468      2.00000
    266      -3.7459      2.00000
    267      -3.7097      2.00000
    268      -3.6044      2.00000
    269      -2.5958      2.00000
    270      -2.5906      2.00000
    271      -2.4889      2.00000
    272      -2.4855      2.00000
    273      -2.4650      2.00000
    274      -2.4642      2.00000
    275      -2.3635      2.00000
    276      -2.3197      1.99994
    277      -2.2735      1.99287
    278      -2.2298      1.85453
    279      -2.2279      1.83922
    280      -2.1944      1.35004
    281      -2.1881      1.21816
    282      -2.0541      0.00044
    283      -1.4651      0.00000
    284      -0.9277      0.00000
    285      -0.8517      0.00000
    286      -0.8304      0.00000
    287       0.3712      0.00000
    288       0.4002      0.00000
    289       0.5459      0.00000
    290       0.5465      0.00000
    291       0.6610      0.00000
    292       0.7405      0.00000
    293       0.8173      0.00000
    294       0.9251      0.00000
    295       1.0331      0.00000
    296       1.1722      0.00000
    297       1.4104      0.00000
    298       1.4110      0.00000
    299       1.5810      0.00000
    300       1.6744      0.00000
    301       1.7195      0.00000
    302       1.8426      0.00000
    303       1.8897      0.00000
    304       1.9270      0.00000
    305       1.9828      0.00000
    306       2.0378      0.00000
    307       2.0430      0.00000
    308       2.0967      0.00000
    309       2.1402      0.00000
    310       2.1935      0.00000
    311       2.3325      0.00000
    312       2.3900      0.00000
    313       2.4265      0.00000
    314       2.4488      0.00000
    315       2.4804      0.00000
    316       2.5795      0.00000
    317       2.6124      0.00000
    318       2.6389      0.00000
    319       2.6650      0.00000
    320       2.7544      0.00000
    321       2.7708      0.00000
    322       2.7777      0.00000
    323       2.8114      0.00000
    324       2.8454      0.00000
    325       2.8973      0.00000
    326       2.9296      0.00000
    327       2.9615      0.00000
    328       3.0382      0.00000
    329       3.0511      0.00000
    330       3.0615      0.00000
    331       3.1011      0.00000
    332       3.1700      0.00000
    333       3.1732      0.00000
    334       3.2827      0.00000
    335       3.3576      0.00000
    336       3.3728      0.00000
    337       3.3971      0.00000
    338       3.4019      0.00000
    339       3.4084      0.00000
    340       3.4883      0.00000
    341       3.5110      0.00000
    342       3.5638      0.00000
    343       3.5949      0.00000
    344       3.6629      0.00000
    345       3.6836      0.00000
    346       3.6965      0.00000
    347       3.7425      0.00000
    348       3.7791      0.00000
    349       3.7883      0.00000
    350       3.8279      0.00000
    351       3.8854      0.00000
    352       3.9125      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.675  -0.238   0.000  -0.005   0.001   0.000  -0.005   0.001
 -0.238  -1.903   0.000  -0.008   0.002   0.000  -0.008   0.002
  0.000   0.000 -17.214  -0.000   0.000 -16.951  -0.000   0.000
 -0.005  -0.008  -0.000 -17.225  -0.007  -0.000 -16.962  -0.006
  0.001   0.002   0.000  -0.007 -17.227   0.000  -0.006 -16.964
  0.000   0.000 -16.951  -0.000   0.000 -16.686  -0.000   0.000
 -0.005  -0.008  -0.000 -16.962  -0.006  -0.000 -16.696  -0.006
  0.001   0.002   0.000  -0.006 -16.964   0.000  -0.006 -16.697
  0.000   0.000   0.002  -0.000   0.000   0.001  -0.000   0.000
 -0.000  -0.000  -0.006   0.000  -0.000  -0.006   0.000  -0.000
 -0.002  -0.000  -0.000  -0.008  -0.001  -0.000  -0.008  -0.001
 -0.005  -0.001  -0.000   0.002  -0.006  -0.000   0.002  -0.006
 -0.005  -0.001  -0.000  -0.000   0.002  -0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.122   0.039   0.000   0.124  -0.040   0.000   0.000   0.001   0.004   0.004
 -0.003   0.268   0.000   0.299  -0.122   0.000  -0.226   0.097   0.000   0.000  -0.002  -0.023  -0.018
  0.000   0.000   4.314   0.000   0.000  -2.233   0.000   0.000  -0.055   0.098   0.000   0.000   0.000
 -0.122   0.299   0.000   3.445  -0.807   0.000  -1.499   0.716   0.000   0.000   0.068  -0.047  -0.049
  0.039  -0.122   0.000  -0.807   2.974   0.000   0.716  -1.058   0.000   0.000  -0.005   0.002   0.022
  0.000   0.000  -2.233   0.000   0.000   2.169   0.000   0.000   0.046  -0.077   0.000   0.000   0.000
  0.124  -0.226   0.000  -1.499   0.716   0.000   1.562  -0.629   0.000   0.000  -0.046   0.039   0.044
 -0.040   0.097   0.000   0.716  -1.058   0.000  -0.629   1.152   0.000   0.000   0.006   0.008  -0.023
  0.000   0.000  -0.055   0.000   0.000   0.046   0.000   0.000   0.009  -0.005   0.000   0.000   0.000
  0.000   0.000   0.098   0.000   0.000  -0.077   0.000   0.000  -0.005   0.016   0.000   0.000   0.000
  0.001  -0.002   0.000   0.068  -0.005   0.000  -0.046   0.006   0.000   0.000   0.004  -0.002  -0.000
  0.004  -0.023   0.000  -0.047   0.002   0.000   0.039   0.008   0.000   0.000  -0.002   0.005   0.001
  0.004  -0.018   0.000  -0.049   0.022   0.000   0.044  -0.023   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194270
  Edisp (eV):   -8.95865

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  102869.25989101883.07520************    -0.00000    -0.00000   186.50237
  Hartree111935.41677111434.89624************    -0.00000    -0.00000   227.56139
  E(xc)   -2502.32200 -2504.94737 -2502.43194     0.00000     0.00000     0.91033
  Local  ************************206302.99104     0.00000     0.00000  -406.87575
  n-local  -660.54296  -669.94986  -676.83774     0.00000    -0.00000    -8.56351
  augment   147.89568   159.94585   160.72768     0.00000     0.00000    -1.04386
  Kinetic 10117.47071 10302.76542 10270.70039     0.00000     0.00000    -3.93490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.25684    -9.52710    -7.07133    -0.00000     0.00000    -0.00987
  -------------------------------------------------------------------------------------
  Total      10.33874     9.65902     1.68364     0.00000     0.00000    -5.45380
  in kB       4.49572     4.20015     0.73212     0.00000     0.00000    -2.37155
  external pressure =        3.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E+03 0.258E-11 0.765E+03   -.143E+03 -.166E-11 -.768E+03   -.101E+01 0.000E+00 0.307E+01   0.973E-01 -.777E-12 0.972E-02
   -.113E+03 0.263E-11 0.416E+01   0.112E+03 -.489E-12 -.759E+01   0.214E+00 0.000E+00 0.306E+01   -.194E-01 -.542E-12 0.206E+00
   0.544E+02 -.749E+02 0.970E+02   -.546E+02 0.742E+02 -.101E+03   0.220E+00 0.708E+00 0.372E+01   0.107E-01 -.801E-01 0.265E+00
   0.544E+02 0.749E+02 0.970E+02   -.546E+02 -.742E+02 -.101E+03   0.220E+00 -.708E+00 0.372E+01   0.107E-01 0.801E-01 0.265E+00
   -.848E+02 0.935E-12 0.494E+02   0.855E+02 0.982E-11 -.519E+02   -.629E+00 0.000E+00 0.229E+01   -.710E-02 0.517E-12 0.170E+00
   0.871E+02 0.224E-11 0.750E+03   -.867E+02 -.449E-11 -.755E+03   -.363E+00 0.000E+00 0.434E+01   -.158E+00 0.415E-12 0.362E+00
   -.622E+02 -.948E+02 0.740E+03   0.626E+02 0.945E+02 -.745E+03   -.108E+00 0.182E+00 0.385E+01   -.184E+00 0.174E+00 0.157E+00
   -.622E+02 0.948E+02 0.740E+03   0.626E+02 -.945E+02 -.745E+03   -.108E+00 -.182E+00 0.385E+01   -.184E+00 -.174E+00 0.157E+00
   0.531E+01 -.246E+00 0.943E+02   -.520E+01 -.287E+00 -.960E+02   0.540E-02 0.212E+00 0.156E+01   0.850E-02 -.237E-01 0.229E-01
   0.531E+01 0.246E+00 0.943E+02   -.520E+01 0.287E+00 -.960E+02   0.540E-02 -.212E+00 0.156E+01   0.850E-02 0.237E-01 0.229E-01
   0.524E+01 0.138E+02 -.238E+03   -.503E+01 -.131E+02 0.237E+03   -.375E+00 -.563E+00 0.725E+00   0.583E-02 -.386E-01 0.406E-01
   0.524E+01 -.138E+02 -.238E+03   -.503E+01 0.131E+02 0.237E+03   -.375E+00 0.563E+00 0.725E+00   0.583E-02 0.386E-01 0.406E-01
   0.130E+02 0.454E-12 -.268E+03   -.139E+02 0.997E-13 0.266E+03   0.726E+00 0.000E+00 0.183E+01   -.825E-03 0.548E-13 0.273E-01
   0.261E+02 0.131E-12 -.287E+03   -.262E+02 0.143E-12 0.286E+03   0.377E+00 0.000E+00 0.170E+01   -.298E-01 -.502E-13 0.598E-01
   0.311E+01 -.201E+02 -.223E+03   -.372E+01 0.186E+02 0.222E+03   0.682E+00 0.154E+01 0.665E+00   -.241E-02 -.189E-01 0.324E-01
   0.311E+01 0.201E+02 -.223E+03   -.372E+01 -.186E+02 0.222E+03   0.682E+00 -.154E+01 0.665E+00   -.241E-02 0.189E-01 0.324E-01
   0.134E+02 -.233E+01 -.396E+03   -.112E+02 0.195E+01 0.389E+03   -.222E+01 0.607E+00 0.676E+01   0.796E-02 -.463E-01 0.106E+00
   0.134E+02 0.233E+01 -.396E+03   -.112E+02 -.195E+01 0.389E+03   -.222E+01 -.607E+00 0.676E+01   0.796E-02 0.463E-01 0.106E+00
   0.851E+00 -.139E+01 -.412E+03   0.128E+01 0.228E+01 0.406E+03   -.161E+01 -.974E+00 0.634E+01   -.316E-01 -.906E-01 0.160E+00
   0.851E+00 0.139E+01 -.412E+03   0.128E+01 -.228E+01 0.406E+03   -.161E+01 0.974E+00 0.634E+01   -.316E-01 0.906E-01 0.160E+00
   0.179E+02 0.121E+02 0.774E+03   -.177E+02 -.128E+02 -.779E+03   -.312E+00 0.452E+00 0.550E+01   0.280E-01 0.744E-01 -.448E-01
   0.179E+02 -.121E+02 0.774E+03   -.177E+02 0.128E+02 -.779E+03   -.312E+00 -.452E+00 0.550E+01   0.280E-01 -.744E-01 -.448E-01
   -.851E+01 0.186E+02 0.756E+03   0.696E+01 -.187E+02 -.759E+03   0.161E+01 -.542E+00 0.286E+01   -.322E-01 0.112E+00 0.245E+00
   -.851E+01 -.186E+02 0.756E+03   0.696E+01 0.187E+02 -.759E+03   0.161E+01 0.542E+00 0.286E+01   -.322E-01 -.112E+00 0.245E+00
   0.816E+02 -.695E-12 0.220E+02   -.816E+02 -.479E-12 -.227E+02   0.999E-01 0.000E+00 0.592E+00   -.136E-01 -.459E-12 0.164E+00
   -.505E+02 -.547E-11 -.560E+03   0.506E+02 0.105E-11 0.559E+03   -.224E+00 0.000E+00 0.756E+00   0.437E-01 -.381E-12 0.143E+00
   -.501E+02 -.105E+03 -.213E+03   0.505E+02 0.105E+03 0.212E+03   -.312E+00 -.616E-01 0.894E+00   -.131E-01 -.422E-01 0.142E+00
   -.501E+02 0.105E+03 -.213E+03   0.505E+02 -.105E+03 0.212E+03   -.312E+00 0.616E-01 0.894E+00   -.131E-01 0.422E-01 0.142E+00
   -.851E+01 0.431E-12 0.330E+03   0.941E+01 -.705E-11 -.333E+03   -.680E+00 0.000E+00 0.219E+01   0.479E-01 0.453E-12 0.182E+00
   0.485E+02 0.757E-12 0.769E+03   -.492E+02 -.371E-11 -.771E+03   0.794E+00 0.000E+00 0.177E+01   -.365E-01 0.593E-13 0.103E+00
   0.198E+01 -.929E+02 0.483E+03   -.251E+01 0.927E+02 -.484E+03   0.585E+00 0.334E+00 0.151E+01   0.351E-01 0.998E-01 0.138E+00
   0.198E+01 0.929E+02 0.483E+03   -.251E+01 -.927E+02 -.484E+03   0.585E+00 -.334E+00 0.151E+01   0.351E-01 -.998E-01 0.138E+00
   -.556E+02 -.217E+03 -.735E+03   0.587E+02 0.247E+03 0.758E+03   -.313E+01 -.301E+02 -.234E+02   -.255E-01 -.909E-01 0.118E+00
   -.556E+02 0.217E+03 -.735E+03   0.587E+02 -.247E+03 0.758E+03   -.313E+01 0.301E+02 -.234E+02   -.255E-01 0.909E-01 0.118E+00
   -.451E+02 0.242E+03 -.668E+03   0.472E+02 -.276E+03 0.686E+03   -.215E+01 0.344E+02 -.180E+02   0.216E-01 -.724E-01 0.109E+00
   -.451E+02 -.242E+03 -.668E+03   0.472E+02 0.276E+03 0.686E+03   -.215E+01 -.344E+02 -.180E+02   0.216E-01 0.724E-01 0.109E+00
   0.256E+03 -.337E+02 -.373E+03   -.296E+03 0.413E+02 0.362E+03   0.395E+02 -.758E+01 0.109E+02   0.614E-02 -.417E-01 0.113E+00
   0.256E+03 0.337E+02 -.373E+03   -.296E+03 -.413E+02 0.362E+03   0.395E+02 0.758E+01 0.109E+02   0.614E-02 0.417E-01 0.113E+00
   -.694E+02 -.175E+03 -.672E+03   0.856E+02 0.200E+03 0.689E+03   -.163E+02 -.250E+02 -.174E+02   0.218E-02 -.303E-01 0.901E-01
   -.694E+02 0.175E+03 -.672E+03   0.856E+02 -.200E+03 0.689E+03   -.163E+02 0.250E+02 -.174E+02   0.218E-02 0.303E-01 0.901E-01
   -.746E+02 0.183E+03 -.626E+03   0.909E+02 -.215E+03 0.639E+03   -.163E+02 0.314E+02 -.130E+02   -.846E-01 -.769E-01 0.199E+00
   -.746E+02 -.183E+03 -.626E+03   0.909E+02 0.215E+03 0.639E+03   -.163E+02 -.314E+02 -.130E+02   -.846E-01 0.769E-01 0.199E+00
   0.247E+03 0.231E+02 -.444E+03   -.287E+03 -.293E+02 0.439E+03   0.396E+02 0.627E+01 0.538E+01   -.574E-02 -.105E+00 0.174E+00
   0.247E+03 -.231E+02 -.444E+03   -.287E+03 0.293E+02 0.439E+03   0.396E+02 -.627E+01 0.538E+01   -.574E-02 0.105E+00 0.174E+00
   -.102E+03 -.352E+02 0.838E+02   0.124E+03 0.370E+02 -.132E+03   -.219E+02 -.159E+01 0.486E+02   0.629E-02 -.446E-01 0.112E+00
   -.102E+03 0.352E+02 0.838E+02   0.124E+03 -.370E+02 -.132E+03   -.219E+02 0.159E+01 0.486E+02   0.629E-02 0.446E-01 0.112E+00
   -.760E+02 -.640E+00 0.101E+03   0.929E+02 0.351E+01 -.151E+03   -.168E+02 -.288E+01 0.506E+02   -.216E-01 -.638E-01 0.149E+00
   -.760E+02 0.640E+00 0.101E+03   0.929E+02 -.351E+01 -.151E+03   -.168E+02 0.288E+01 0.506E+02   -.216E-01 0.638E-01 0.149E+00
   0.740E+02 -.170E-12 -.634E+03   -.497E+02 0.804E-12 0.649E+03   -.246E+02 0.000E+00 -.147E+02   0.854E-01 -.309E-12 0.319E+00
   0.847E+01 0.895E+02 -.141E+02   -.761E+01 -.517E+02 0.136E+02   -.112E+01 -.381E+02 0.170E+00   0.251E-01 -.558E-01 0.113E+00
   0.847E+01 -.895E+02 -.141E+02   -.761E+01 0.517E+02 0.136E+02   -.112E+01 0.381E+02 0.170E+00   0.251E-01 0.558E-01 0.113E+00
   -.979E+02 -.430E+02 -.818E+03   0.117E+03 0.278E+02 0.845E+03   -.193E+02 0.155E+02 -.275E+02   0.637E-03 -.709E-01 0.845E-01
   -.979E+02 0.430E+02 -.818E+03   0.117E+03 -.278E+02 0.845E+03   -.193E+02 -.155E+02 -.275E+02   0.637E-03 0.709E-01 0.845E-01
   -.783E+02 0.155E+02 -.774E+03   0.820E+02 0.917E+01 0.801E+03   -.399E+01 -.245E+02 -.270E+02   -.803E-02 -.666E-01 0.922E-01
   -.783E+02 -.155E+02 -.774E+03   0.820E+02 -.917E+01 0.801E+03   -.399E+01 0.245E+02 -.270E+02   -.803E-02 0.666E-01 0.922E-01
   0.198E+02 0.501E+02 0.492E+02   -.444E+02 -.325E+02 -.701E+02   0.247E+02 -.174E+02 0.208E+02   -.631E-02 -.578E-01 0.111E+00
   0.198E+02 -.501E+02 0.492E+02   -.444E+02 0.325E+02 -.701E+02   0.247E+02 0.174E+02 0.208E+02   -.631E-02 0.578E-01 0.111E+00
   -.923E+01 0.460E-12 0.608E+03   -.205E+02 -.157E-10 -.644E+03   0.298E+02 0.000E+00 0.357E+02   -.565E-01 -.391E-12 0.603E-01
   0.614E+02 -.238E+03 0.982E+03   -.777E+02 0.278E+03 -.101E+04   0.165E+02 -.399E+02 0.253E+02   -.990E-01 0.247E+00 -.280E-01
   0.614E+02 0.238E+03 0.982E+03   -.777E+02 -.278E+03 -.101E+04   0.165E+02 0.399E+02 0.253E+02   -.990E-01 -.247E+00 -.280E-01
   0.737E+02 0.301E+03 0.829E+03   -.915E+02 -.345E+03 -.833E+03   0.180E+02 0.446E+02 0.380E+01   0.102E+00 0.158E+00 0.582E-02
   0.737E+02 -.301E+03 0.829E+03   -.915E+02 0.345E+03 -.833E+03   0.180E+02 -.446E+02 0.380E+01   0.102E+00 -.158E+00 0.582E-02
   -.242E+03 -.215E+02 0.982E+03   0.286E+03 0.233E+02 -.100E+04   -.443E+02 -.208E+01 0.221E+02   -.131E+00 0.941E-01 0.165E-01
   -.242E+03 0.215E+02 0.982E+03   0.286E+03 -.233E+02 -.100E+04   -.443E+02 0.208E+01 0.221E+02   -.131E+00 -.941E-01 0.165E-01
   0.192E+03 -.155E+03 0.983E+03   -.221E+03 0.186E+03 -.101E+04   0.287E+02 -.318E+02 0.251E+02   0.891E-01 0.344E-01 0.178E-01
   0.192E+03 0.155E+03 0.983E+03   -.221E+03 -.186E+03 -.101E+04   0.287E+02 0.318E+02 0.251E+02   0.891E-01 -.344E-01 0.178E-01
   0.635E+02 0.225E+03 0.101E+04   -.740E+02 -.263E+03 -.104E+04   0.106E+02 0.375E+02 0.291E+02   -.643E-01 -.343E-01 -.523E-01
   0.635E+02 -.225E+03 0.101E+04   -.740E+02 0.263E+03 -.104E+04   0.106E+02 -.375E+02 0.291E+02   -.643E-01 0.343E-01 -.523E-01
   -.245E+03 0.362E+02 0.786E+03   0.286E+03 -.340E+02 -.794E+03   -.417E+02 -.233E+01 0.823E+01   0.236E+00 0.107E+00 0.845E-01
   -.245E+03 -.362E+02 0.786E+03   0.286E+03 0.340E+02 -.794E+03   -.417E+02 0.233E+01 0.823E+01   0.236E+00 -.107E+00 0.845E-01
   0.585E+00 -.121E+03 0.296E+03   0.445E+01 0.137E+03 -.268E+03   -.527E+01 -.168E+02 -.280E+02   0.332E-02 0.470E-01 -.224E-01
   0.585E+00 0.121E+03 0.296E+03   0.445E+01 -.137E+03 -.268E+03   -.527E+01 0.168E+02 -.280E+02   0.332E-02 -.470E-01 -.224E-01
   0.120E+03 0.708E+02 0.292E+03   -.136E+03 -.749E+02 -.257E+03   0.156E+02 0.404E+01 -.358E+02   -.964E-01 0.613E-01 0.315E+00
   0.120E+03 -.708E+02 0.292E+03   -.136E+03 0.749E+02 -.257E+03   0.156E+02 -.404E+01 -.358E+02   -.964E-01 -.613E-01 0.315E+00
   0.524E+01 0.313E-11 -.891E+03   -.353E+02 0.313E-12 0.872E+03   0.302E+02 0.000E+00 0.200E+02   -.197E+00 0.423E-14 0.582E-01
   0.592E+02 0.150E-11 -.729E+03   -.396E+02 -.206E-12 0.709E+03   -.191E+02 0.000E+00 0.202E+02   -.373E-02 0.137E-12 0.715E-01
   -.144E+02 0.176E-11 -.879E+03   -.140E+02 -.144E-12 0.857E+03   0.285E+02 0.000E+00 0.211E+02   0.400E-03 0.873E-13 0.513E-01
   -.190E+02 0.522E+02 0.388E+03   0.200E+01 -.247E+02 -.400E+03   0.171E+02 -.278E+02 0.113E+02   -.395E-01 0.631E-01 0.975E-01
   -.190E+02 -.522E+02 0.388E+03   0.200E+01 0.247E+02 -.400E+03   0.171E+02 0.278E+02 0.113E+02   -.395E-01 -.631E-01 0.975E-01
   0.608E+01 0.178E+02 -.873E+03   0.125E+02 -.473E+02 0.860E+03   -.189E+02 0.295E+02 0.124E+02   -.653E-02 -.522E-01 0.532E-01
   0.608E+01 -.178E+02 -.873E+03   0.125E+02 0.473E+02 0.860E+03   -.189E+02 -.295E+02 0.124E+02   -.653E-02 0.522E-01 0.532E-01
   0.566E+01 -.494E+01 -.871E+03   0.864E+01 0.330E+02 0.862E+03   -.145E+02 -.286E+02 0.885E+01   0.105E+00 -.242E+00 0.622E-01
   0.566E+01 0.494E+01 -.871E+03   0.864E+01 -.330E+02 0.862E+03   -.145E+02 0.286E+02 0.885E+01   0.105E+00 0.242E+00 0.622E-01
   -.369E+02 0.487E+02 0.371E+03   0.343E+02 -.225E+02 -.356E+03   0.224E+01 -.263E+02 -.160E+02   0.104E+00 0.668E-01 0.149E+00
   -.369E+02 -.487E+02 0.371E+03   0.343E+02 0.225E+02 -.356E+03   0.224E+01 0.263E+02 -.160E+02   0.104E+00 -.668E-01 0.149E+00
   0.778E+02 -.105E-11 -.237E+03   -.626E+02 -.732E-12 0.217E+03   -.152E+02 0.000E+00 0.199E+02   0.242E-02 0.455E-12 0.131E+00
   0.213E+02 0.597E-12 -.370E+01   -.214E+02 0.145E-12 -.337E+01   0.117E+00 0.000E+00 0.671E+01   0.422E-02 -.604E-13 0.404E-01
   0.804E+02 -.814E-13 -.130E+03   -.881E+02 0.139E-12 0.132E+03   0.761E+01 0.000E+00 -.225E+01   0.252E-01 -.532E-13 0.361E-01
   0.363E+02 0.454E+02 0.465E+02   -.405E+02 -.478E+02 -.498E+02   0.436E+01 0.262E+01 0.341E+01   0.534E-02 -.969E-02 0.192E-01
   0.363E+02 -.454E+02 0.465E+02   -.405E+02 0.478E+02 -.498E+02   0.436E+01 -.262E+01 0.341E+01   0.534E-02 0.969E-02 0.192E-01
   -.318E+02 0.798E+02 -.586E+02   0.357E+02 -.855E+02 0.628E+02   -.390E+01 0.580E+01 -.432E+01   0.368E-02 -.806E-02 0.193E-01
   -.318E+02 -.798E+02 -.586E+02   0.357E+02 0.855E+02 0.628E+02   -.390E+01 -.580E+01 -.432E+01   0.368E-02 0.806E-02 0.193E-01
   -.402E+02 -.289E+02 -.547E+02   0.429E+02 0.299E+02 0.503E+02   -.275E+01 -.104E+01 0.457E+01   -.473E-03 -.912E-02 0.170E-01
   -.402E+02 0.289E+02 -.547E+02   0.429E+02 -.299E+02 0.503E+02   -.275E+01 0.104E+01 0.457E+01   -.473E-03 0.912E-02 0.170E-01
   0.312E+02 -.487E+02 -.123E+03   -.375E+02 0.532E+02 0.122E+03   0.625E+01 -.462E+01 0.768E+00   0.253E-04 -.773E-02 0.140E-01
   0.312E+02 0.487E+02 -.123E+03   -.375E+02 -.532E+02 0.122E+03   0.625E+01 0.462E+01 0.768E+00   0.253E-04 0.773E-02 0.140E-01
   -.647E+02 0.411E+02 -.628E+02   0.714E+02 -.449E+02 0.583E+02   -.617E+01 0.349E+01 0.438E+01   0.246E-02 -.960E-02 0.179E-01
   -.647E+02 -.411E+02 -.628E+02   0.714E+02 0.449E+02 0.583E+02   -.617E+01 -.349E+01 0.438E+01   0.246E-02 0.960E-02 0.179E-01
   0.304E+02 0.477E+02 -.109E+03   -.367E+02 -.526E+02 0.108E+03   0.615E+01 0.482E+01 0.134E+01   -.742E-02 -.117E-01 0.184E-01
   0.304E+02 -.477E+02 -.109E+03   -.367E+02 0.526E+02 0.108E+03   0.615E+01 -.482E+01 0.134E+01   -.742E-02 0.117E-01 0.184E-01
   -.168E+01 0.808E+02 0.114E+02   0.287E+01 -.885E+02 -.118E+02   -.107E+01 0.766E+01 0.421E+00   -.982E-03 -.805E-02 0.189E-01
   -.168E+01 -.808E+02 0.114E+02   0.287E+01 0.885E+02 -.118E+02   -.107E+01 -.766E+01 0.421E+00   -.982E-03 0.805E-02 0.189E-01
   -.414E+02 -.252E+02 -.542E+02   0.466E+02 0.281E+02 0.598E+02   -.521E+01 -.305E+01 -.572E+01   -.140E-02 -.107E-01 0.213E-01
   -.414E+02 0.252E+02 -.542E+02   0.466E+02 -.281E+02 0.598E+02   -.521E+01 0.305E+01 -.572E+01   -.140E-02 0.107E-01 0.213E-01
   0.161E+02 0.317E-12 -.607E+01   -.183E+02 -.184E-11 0.138E+02   0.222E+01 0.000E+00 -.773E+01   -.707E-02 -.649E-13 0.145E-01
   -.824E+02 0.850E-13 0.109E+03   0.907E+02 -.166E-11 -.109E+03   -.820E+01 0.000E+00 0.763E+00   -.492E-02 -.709E-13 0.115E-01
   -.550E+01 0.736E-12 -.229E+03   0.585E+01 0.379E-13 0.237E+03   -.249E+00 0.000E+00 -.834E+01   -.256E-01 0.157E-13 -.106E-01
   -.812E+02 -.523E-12 -.114E+03   0.886E+02 0.591E-13 0.111E+03   -.729E+01 0.000E+00 0.329E+01   -.158E-01 -.153E-13 0.126E-01
   -.517E+01 -.192E-12 -.124E+03   0.794E+01 -.606E-13 0.131E+03   -.297E+01 0.000E+00 -.678E+01   0.534E-03 0.536E-13 0.196E-01
   -.482E+01 -.212E-13 -.227E+03   0.485E+01 -.295E-13 0.236E+03   -.202E-01 0.000E+00 -.848E+01   -.895E-03 -.829E-14 0.638E-02
   0.821E+02 0.191E-12 -.175E+03   -.893E+02 -.476E-13 0.180E+03   0.701E+01 0.000E+00 -.464E+01   -.108E-02 0.119E-13 0.127E-01
   -.895E+02 -.469E-13 -.118E+03   0.968E+02 -.249E-13 0.115E+03   -.748E+01 0.000E+00 0.259E+01   0.372E-03 0.188E-13 0.101E-01
   -.602E+02 0.211E+02 -.142E+02   0.660E+02 -.222E+02 0.200E+02   -.573E+01 0.110E+01 -.586E+01   -.638E-02 0.868E-02 0.209E-01
   -.602E+02 -.211E+02 -.142E+02   0.660E+02 0.222E+02 0.200E+02   -.573E+01 -.110E+01 -.586E+01   -.638E-02 -.868E-02 0.209E-01
   0.110E+01 0.648E+02 0.120E+03   -.165E+01 -.707E+02 -.124E+03   0.475E+00 0.600E+01 0.388E+01   -.798E-02 0.875E-02 0.165E-01
   0.110E+01 -.648E+02 0.120E+03   -.165E+01 0.707E+02 -.124E+03   0.475E+00 -.600E+01 0.388E+01   -.798E-02 -.875E-02 0.165E-01
   0.801E+02 -.467E+01 -.178E+03   -.875E+02 0.459E+01 0.181E+03   0.751E+01 0.160E-01 -.316E+01   -.127E-02 -.801E-02 0.695E-02
   0.801E+02 0.467E+01 -.178E+03   -.875E+02 -.459E+01 0.181E+03   0.751E+01 -.160E-01 -.316E+01   -.127E-02 0.801E-02 0.695E-02
   -.290E+02 -.677E+02 -.167E+03   0.325E+02 0.751E+02 0.169E+03   -.347E+01 -.716E+01 -.171E+01   -.233E-03 -.396E-02 0.943E-02
   -.290E+02 0.677E+02 -.167E+03   0.325E+02 -.751E+02 0.169E+03   -.347E+01 0.716E+01 -.171E+01   -.233E-03 0.396E-02 0.943E-02
   0.766E+02 0.239E+02 -.170E+03   -.838E+02 -.256E+02 0.172E+03   0.737E+01 0.185E+01 -.245E+01   0.246E-01 -.202E-01 0.155E-02
   0.766E+02 -.239E+02 -.170E+03   -.838E+02 0.256E+02 0.172E+03   0.737E+01 -.185E+01 -.245E+01   0.246E-01 0.202E-01 0.155E-02
   -.385E+02 0.619E+02 -.166E+03   0.421E+02 -.668E+02 0.167E+03   -.381E+01 0.538E+01 -.166E+01   0.127E-01 -.293E-01 -.106E-02
   -.385E+02 -.619E+02 -.166E+03   0.421E+02 0.668E+02 0.167E+03   -.381E+01 -.538E+01 -.166E+01   0.127E-01 0.293E-01 -.106E-02
   -.268E+02 0.899E+02 0.708E+02   0.292E+02 -.981E+02 -.706E+02   -.239E+01 0.804E+01 -.258E+00   0.136E-01 0.591E-02 0.230E-01
   -.268E+02 -.899E+02 0.708E+02   0.292E+02 0.981E+02 -.706E+02   -.239E+01 -.804E+01 -.258E+00   0.136E-01 -.591E-02 0.230E-01
   0.838E+01 0.808E+01 0.120E+03   -.110E+02 -.759E+01 -.125E+03   0.264E+01 -.463E+00 0.406E+01   0.387E-01 0.138E-01 0.417E-01
   0.838E+01 -.808E+01 0.120E+03   -.110E+02 0.759E+01 -.125E+03   0.264E+01 0.463E+00 0.406E+01   0.387E-01 -.138E-01 0.417E-01
   0.104E+01 -.425E-13 0.333E+01   -.188E+01 -.264E-12 -.199E+01   0.575E+00 0.000E+00 -.119E+01   0.175E-02 0.721E-13 0.249E-01
   0.815E+02 -.991E-13 -.400E+02   -.895E+02 -.150E-12 0.396E+02   0.804E+01 0.000E+00 0.436E+00   -.221E-03 0.709E-13 0.215E-01
 -----------------------------------------------------------------------------------------------
   0.111E+01 0.761E-10 -.325E+03   -.426E-13 0.255E-12 -.938E-12   -.868E+00 0.000E+00 0.315E+03   -.227E+00 0.225E-11 0.970E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.78967      8.02780      1.91297        -0.072540      0.000000      0.023861
      5.00040      8.02780      5.33257        -0.109995      0.000000     -0.020573
      5.38032     12.95443      4.57211         0.044352     -0.007751     -0.055094
      5.38032      3.10117      4.57211         0.044352      0.007751     -0.055094
      0.41033      0.00000      5.15414         0.002511      0.000000      0.035102
      3.66788      0.00000      2.05027        -0.131265      0.000000     -0.120377
      2.71374      5.19040      2.25099         0.019633      0.106744     -0.017719
      2.71374     10.86520      2.25099         0.019633     -0.106744     -0.017719
      9.07445     11.87384      3.50740         0.130811     -0.322247     -0.048813
      9.07445      4.18176      3.50740         0.130811      0.322247     -0.048813
      1.11452     11.73040      8.52846        -0.167199      0.004766      0.024787
      1.11452      4.32520      8.52846        -0.167199     -0.004766      0.024787
      8.22880      0.00000      8.90793        -0.197801      0.000000     -0.167280
      3.29642      8.02780      8.94710         0.228248      0.000000     -0.005236
      6.02678     12.47586      8.42686         0.065123      0.053113     -0.076977
      6.02678      3.57974      8.42686         0.065123     -0.053113     -0.076977
      8.53038     13.38453      7.09060         0.063527      0.217369     -0.197818
      8.53038      2.67107      7.09060         0.063527     -0.217369     -0.197818
      3.72916     10.77410      7.23738         0.480198     -0.210572      0.049259
      3.72916      5.28150      7.23738         0.480198      0.210572      0.049259
      9.36783      5.33148      0.79660        -0.133326     -0.153914      0.557883
      9.36783     10.72412      0.79660        -0.133326      0.153914      0.557883
      4.68365      2.89776      1.01243         0.054421     -0.487928     -0.070231
      4.68365     13.15784      1.01243         0.054421      0.487928     -0.070231
      1.65579      8.02780      5.19272         0.082019      0.000000      0.059036
      7.93561      8.02780      7.81690        -0.050230      0.000000      0.114840
      2.77178     14.12376      6.16632         0.022070      0.030128     -0.018483
      2.77178      1.93184      6.16632         0.022070     -0.030128     -0.018483
      6.80389      0.00000      4.10149         0.251628      0.000000     -0.322211
      0.51663      0.00000      2.23738         0.027980      0.000000      0.112871
      5.65114      6.04778      3.18615         0.098344      0.083550      0.106473
      5.65114     10.00782      3.18615         0.098344     -0.083550      0.106473
      4.22493     11.89403      8.11240        -0.083638      0.200405      0.156019
      4.22493      4.16157      8.11240        -0.083638     -0.200405      0.156019
      8.92270     12.15286      7.86627        -0.065851     -0.186022      0.072477
      8.92270      3.90274      7.86627        -0.065851      0.186022      0.072477
      7.03006     13.42735      7.06168         0.044496     -0.043627      0.230880
      7.03006      2.62825      7.06168         0.044496      0.043627      0.230880
      9.00030     14.55410      7.95348        -0.092625     -0.052050     -0.125236
      9.00030      1.50150      7.95348        -0.092625      0.052050     -0.125236
      4.20985      9.48954      7.88658        -0.083853      0.112140     -0.038168
      4.20985      6.56606      7.88658        -0.083853     -0.112140     -0.038168
      2.24687     10.80134      7.32191        -0.290827     -0.110491     -0.068241
      2.24687      5.25426      7.32191        -0.290827      0.110491     -0.068241
      9.12070     13.45469      5.78097        -0.154967      0.081511      0.250937
      9.12070      2.60091      5.78097        -0.154967     -0.081511      0.250937
      4.20715     10.86860      5.88085        -0.056959     -0.106023      0.133971
      4.20715      5.18700      5.88085        -0.056959      0.106023      0.133971
      1.50721      8.02780      8.11079        -0.217150      0.000000      0.297019
      7.71589     10.96410      5.01053        -0.242963     -0.278157     -0.124001
      7.71589      5.09150      5.01053        -0.242963      0.278157     -0.124001
      1.85281     13.54209      8.84737         0.097754      0.336446     -0.270581
      1.85281      2.51351      8.84737         0.097754     -0.336446     -0.270581
      6.64273     10.62974      8.79748        -0.248932      0.145278      0.121575
      6.64273      5.42586      8.79748        -0.248932     -0.145278      0.121575
      0.84140     10.95134      4.87300         0.121062      0.176055     -0.010827
      0.84140      5.10426      4.87300         0.121062     -0.176055     -0.010827
      2.92718      8.02780      2.31026         0.066661      0.000000     -0.135526
      4.15576      4.10436      0.37329         0.044634      0.232177     -0.022362
      4.15576     11.95124      0.37329         0.044634     -0.232177     -0.022362
      8.82236      3.94206      0.79945         0.334261      0.627561     -0.022914
      8.82236     12.11354      0.79945         0.334261     -0.627561     -0.022914
      1.12343      5.38384      0.23876        -0.007192     -0.155415     -0.229935
      1.12343     10.67176      0.23876        -0.007192      0.155415     -0.229935
      8.49252      6.31515      0.15087        -0.092570     -0.319803     -0.076340
      8.49252      9.74045      0.15087        -0.092570      0.319803     -0.076340
      4.32679      1.69464      0.23110         0.103244      0.164267     -0.012673
      4.32679     14.36096      0.23110         0.103244     -0.164267     -0.012673
      6.17694      2.97514      1.11093         0.219340     -0.001836      0.009995
      6.17694     13.08046      1.11093         0.219340      0.001836      0.009995
      9.48958      5.72646      2.33198        -0.245235     -0.241838     -0.313475
      9.48958     10.32914      2.33198        -0.245235      0.241838     -0.313475
      4.13427      2.74704      2.42051        -0.204991      0.014215      0.141716
      4.13427     13.30856      2.42051        -0.204991     -0.014215      0.141716
      5.09894      8.02780     10.07834        -0.035118      0.000000      0.145243
      6.31829      0.00000      8.90819         0.610411      0.000000      0.108103
      0.25623      0.00000     10.23065         0.099214      0.000000     -0.235004
      0.98213      2.79279      3.33574         0.039446     -0.188769     -0.111863
      0.98213     13.26281      3.33574         0.039446      0.188769     -0.111863
      5.86995     13.30105     10.27115        -0.275867     -0.116179      0.044198
      5.86995      2.75455     10.27115        -0.275867      0.116179      0.044198
      0.78260     10.69011     10.17565        -0.056801     -0.803450      0.506892
      0.78260      5.36549     10.17565        -0.056801      0.803450      0.506892
      7.61244      2.89225      3.15672        -0.185892      0.004806     -0.069039
      7.61244     13.16335      3.15672        -0.185892     -0.004806     -0.069039
      5.33254      0.00000      6.38741        -0.010708      0.000000      0.135261
      1.48265      8.02780      7.09712         0.075258      0.000000     -0.303815
      0.56197      8.02780      8.38869        -0.001129      0.000000     -0.045267
      6.98538     10.50000      4.44368         0.157298      0.201322      0.049803
      6.98538      5.55560      4.44368         0.157298     -0.201322      0.049803
      8.16505     10.25945      5.51513         0.028991      0.108030     -0.157175
      8.16505      5.79615      5.51513         0.028991     -0.108030     -0.157175
      2.34983     13.74661      7.93517        -0.095182      0.019589      0.235344
      2.34983      2.30899      7.93517        -0.095182     -0.019589      0.235344
      1.06006     14.12546      8.74185         0.000378     -0.071097     -0.002320
      1.06006      1.93014      8.74185         0.000378      0.071097     -0.002320
      7.35719     10.21820      8.27562         0.496841     -0.349531     -0.132498
      7.35719      5.83740      8.27562         0.496841      0.349531     -0.132498
      5.87942     10.02758      8.61864        -0.208021     -0.100997      0.060734
      5.87942      6.02802      8.61864        -0.208021      0.100997      0.060734
      0.99552      9.97427      4.83958         0.101374     -0.021504     -0.021591
      0.99552      6.08133      4.83958         0.101374      0.021504     -0.021591
      1.45654     11.29480      5.54657        -0.072064     -0.076568     -0.095275
      1.45654      4.76080      5.54657        -0.072064      0.076568     -0.095275
      2.69739      8.02780      3.26074         0.029563      0.000000      0.004167
      3.90309      8.02780      2.25652         0.006803      0.000000      0.107050
      5.15512      8.02780     11.05174         0.052589      0.000000     -0.106585
      6.00749      8.02780      9.69530         0.032622      0.000000      0.014996
      5.71162      0.00000      7.30982        -0.166261      0.000000      0.262616
      0.27673      0.00000     11.20124        -0.012377      0.000000      0.278122
      5.52340      0.00000      9.45000        -0.218959      0.000000      0.193920
      1.19566      0.00000      9.92318        -0.261870      0.000000      0.108506
      1.65538      2.64677      4.02664         0.040604      0.056806     -0.020188
      1.65538     13.40883      4.02664         0.040604     -0.056806     -0.020188
      0.92615      1.93165      2.81484        -0.104128      0.189848     -0.021464
      0.92615     14.12395      2.81484        -0.104128     -0.189848     -0.021464
      4.96575     13.32046     10.65347         0.121113     -0.083039     -0.024079
      4.96575      2.73514     10.65347         0.121113      0.083039     -0.024079
      6.26965     14.17038     10.48293         0.074649      0.230607     -0.142959
      6.26965      1.88522     10.48293         0.074649     -0.230607     -0.142959
      9.47598     10.45163     10.47541         0.204623      0.151263     -0.121133
      9.47598      5.60397     10.47541         0.204623     -0.151263     -0.121133
      1.34470      9.87330     10.41968        -0.155085      0.420216     -0.215596
      1.34470      6.18230     10.41968        -0.155085     -0.420216     -0.215596
      7.89019      1.96215      3.18327         0.057066     -0.142411     -0.108050
      7.89019     14.09345      3.18327         0.057066      0.142411     -0.108050
      7.01424      2.96315      2.27597         0.098066      0.064562     -0.100138
      7.01424     13.09245      2.27597         0.098066     -0.064562     -0.100138
      6.07323      0.00000      5.33037        -0.250776      0.000000      0.161498
      4.34832      0.00000      6.35349         0.091565      0.000000      0.080291
 -----------------------------------------------------------------------------------
    total drift:                                0.019681      0.000000      0.015388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -663.0269042662 eV

  energy  without entropy=     -662.9576276861  energy(sigma->0) =     -662.99226598
 
 d Force = 0.8991057E-01[ 0.124E-02, 0.179E+00]  d Energy = 0.9274021E-01-0.283E-02
 d Force = 0.5616795E+03[ 0.566E+03, 0.557E+03]  d Ewald  = 0.5616937E+03-0.142E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3485742E-01  (-0.9135111E+01)
 number of electron     559.9999893 magnetization 
 augmentation part       34.5893216 magnetization 

  free energy =  -0.654033437568E+03  energy without entropy=  -0.653968980156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4774966E+00  (-0.5484642E+00)
 number of electron     559.9999897 magnetization 
 augmentation part       34.1741002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1753
  0.1753

  free energy =  -0.654510934214E+03  energy without entropy=  -0.654456792527E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1580655E+00  (-0.5901645E+00)
 number of electron     559.9999889 magnetization 
 augmentation part       34.4903224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2822
  0.4698  0.0947

  free energy =  -0.654352868715E+03  energy without entropy=  -0.654294148319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3513796E-01  (-0.2975412E+00)
 number of electron     559.9999894 magnetization 
 augmentation part       34.7581708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3509
  0.8017  0.1358  0.1154

  free energy =  -0.654388006674E+03  energy without entropy=  -0.654346998234E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1478252E+00  (-0.3057976E-01)
 number of electron     559.9999892 magnetization 
 augmentation part       34.6078124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5385
  0.9422  0.9422  0.1649  0.1048

  free energy =  -0.654240181516E+03  energy without entropy=  -0.654182412598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1459337E-01  (-0.1014995E-01)
 number of electron     559.9999892 magnetization 
 augmentation part       34.5166990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7024
  1.6494  0.9592  0.6323  0.1050  0.1662

  free energy =  -0.654225588146E+03  energy without entropy=  -0.654159789763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2071786E-02  (-0.1827505E-01)
 number of electron     559.9999894 magnetization 
 augmentation part       34.4879970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7415
  2.0328  0.9698  0.5879  0.5879  0.1051  0.1653

  free energy =  -0.654227659932E+03  energy without entropy=  -0.654157617557E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3177710E-02  (-0.7834009E-02)
 number of electron     559.9999893 magnetization 
 augmentation part       34.5630103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7200
  2.2159  0.8836  0.6922  0.6922  0.1051  0.1651  0.2856

  free energy =  -0.654224482222E+03  energy without entropy=  -0.654155332060E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.2243004E-02  (-0.4429405E-02)
 number of electron     559.9999893 magnetization 
 augmentation part       34.5025672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  2.2982  0.8525  0.8525  0.9346  0.5975  0.1051  0.1650  0.3134

  free energy =  -0.654222239218E+03  energy without entropy=  -0.654150136371E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1111590E-02  (-0.4477186E-02)
 number of electron     559.9999893 magnetization 
 augmentation part       34.5604473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8433
  2.5778  1.2674  1.2674  0.7063  0.7063  0.1051  0.1650  0.4626  0.3317

  free energy =  -0.654223350808E+03  energy without entropy=  -0.654155910469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1480602E-02  (-0.3405550E-02)
 number of electron     559.9999893 magnetization 
 augmentation part       34.5096679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8529
  2.5560  1.4000  1.4000  0.7772  0.7772  0.5175  0.5175  0.1051  0.1650  0.3135

  free energy =  -0.654221870205E+03  energy without entropy=  -0.654153177787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.5247168E-03  (-0.5083343E-03)
 number of electron     559.9999893 magnetization 
 augmentation part       34.5096679 magnetization 

  free energy =  -0.654221345488E+03  energy without entropy=  -0.654153251530E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1109       2 -39.3128       3 -38.4743       4 -38.4743       5 -39.3511
       6 -37.4154       7 -37.1616       8 -37.1616       9 -42.3175      10 -42.3175
      11 -45.0270      12 -45.0270      13 -45.1882      14 -44.8207      15 -45.2938
      16 -45.2938      17-100.4536      18-100.4536      19-100.2520      20-100.2520
      21 -96.2762      22 -96.2762      23 -96.2276      24 -96.2276      25 -97.5957
      26 -98.0946      27 -97.5722      28 -97.5722      29 -98.1436      30 -96.0368
      31 -96.0959      32 -96.0959      33 -80.0161      34 -80.0161      35 -80.2477
      36 -80.2477      37 -80.2374      38 -80.2374      39 -80.2808      40 -80.2808
      41 -80.0094      42 -80.0094      43 -80.1360      44 -80.1360      45 -79.5642
      46 -79.5642      47 -79.3689      48 -79.3689      49 -79.9979      50 -78.7104
      51 -78.7104      52 -80.4506      53 -80.4506      54 -80.9552      55 -80.9552
      56 -78.9646      57 -78.9646      58 -77.3996      59 -76.0026      60 -76.0026
      61 -76.1285      62 -76.1285      63 -76.0809      64 -76.0809      65 -76.0916
      66 -76.0916      67 -75.9245      68 -75.9245      69 -76.3154      70 -76.3154
      71 -76.2449      72 -76.2449      73 -75.9922      74 -75.9922      75 -81.2232
      76 -79.2810      77 -82.2435      78 -78.5982      79 -78.5982      80 -82.1353
      81 -82.1353      82 -81.6414      83 -81.6414      84 -77.7847      85 -77.7847
      86 -79.8645      87 -42.6457      88 -43.5618      89 -41.2994      90 -41.2994
      91 -42.8369      92 -42.8369      93 -42.7156      94 -42.7156      95 -44.1899
      96 -44.1899      97 -44.2782      98 -44.2782      99 -44.2968     100 -44.2968
     101 -42.3235     102 -42.3235     103 -42.9692     104 -42.9692     105 -41.4528
     106 -41.3407     107 -44.9821     108 -44.6418     109 -43.0258     110 -45.8628
     111 -44.0688     112 -45.7736     113 -42.5394     114 -42.5394     115 -41.5286
     116 -41.5286     117 -45.7448     118 -45.7448     119 -45.5465     120 -45.5465
     121 -45.2530     122 -45.2530     123 -44.4161     124 -44.4161     125 -41.9404
     126 -41.9404     127 -39.7636     128 -39.7636     129 -41.2872     130 -43.2226
 
 
 
 E-fermi :  -2.1633     XC(G=0):  -4.2034     alpha+bet : -3.1975

 Fermi energy:        -2.1633039354

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0834      2.00000
      2     -32.0390      2.00000
      3     -31.2249      2.00000
      4     -31.2248      2.00000
      5     -30.1640      2.00000
      6     -29.9155      2.00000
      7     -29.9149      2.00000
      8     -29.8578      2.00000
      9     -28.8231      2.00000
     10     -28.8179      2.00000
     11     -28.7250      2.00000
     12     -28.7198      2.00000
     13     -26.8020      2.00000
     14     -26.7149      2.00000
     15     -26.7122      2.00000
     16     -26.0924      2.00000
     17     -26.0912      2.00000
     18     -25.8042      2.00000
     19     -25.6441      2.00000
     20     -25.6188      2.00000
     21     -25.0614      2.00000
     22     -25.0596      2.00000
     23     -24.7552      2.00000
     24     -24.7540      2.00000
     25     -24.7211      2.00000
     26     -24.7166      2.00000
     27     -24.7078      2.00000
     28     -24.6984      2.00000
     29     -24.6806      2.00000
     30     -24.6783      2.00000
     31     -24.6731      2.00000
     32     -24.6665      2.00000
     33     -24.5626      2.00000
     34     -24.5365      2.00000
     35     -24.5103      2.00000
     36     -24.4880      2.00000
     37     -24.4873      2.00000
     38     -24.4543      2.00000
     39     -24.3932      2.00000
     40     -24.3638      2.00000
     41     -23.6905      2.00000
     42     -23.6867      2.00000
     43     -23.2419      2.00000
     44     -23.2414      2.00000
     45     -23.2014      2.00000
     46     -23.1984      2.00000
     47     -23.1801      2.00000
     48     -22.3940      2.00000
     49     -22.3911      2.00000
     50     -22.1611      2.00000
     51     -20.7148      2.00000
     52     -20.7097      2.00000
     53     -20.6300      2.00000
     54     -20.6298      2.00000
     55     -20.5977      2.00000
     56     -20.5971      2.00000
     57     -20.5237      2.00000
     58     -20.5208      2.00000
     59     -20.3723      2.00000
     60     -20.3679      2.00000
     61     -20.2655      2.00000
     62     -20.2650      2.00000
     63     -18.1975      2.00000
     64     -17.5499      2.00000
     65     -17.2605      2.00000
     66     -17.2371      2.00000
     67     -17.1703      2.00000
     68     -15.9748      2.00000
     69     -15.9438      2.00000
     70     -15.9189      2.00000
     71     -15.6188      2.00000
     72     -15.6017      2.00000
     73     -15.6001      2.00000
     74     -15.3624      2.00000
     75     -15.3504      2.00000
     76     -15.2628      2.00000
     77     -14.9804      2.00000
     78     -14.8628      2.00000
     79     -14.8620      2.00000
     80     -14.8148      2.00000
     81     -14.7504      2.00000
     82     -14.7463      2.00000
     83     -14.7414      2.00000
     84     -14.6300      2.00000
     85     -14.6158      2.00000
     86     -14.6099      2.00000
     87     -14.5639      2.00000
     88     -14.4737      2.00000
     89     -14.4019      2.00000
     90     -13.8280      2.00000
     91     -13.8102      2.00000
     92     -13.8066      2.00000
     93     -13.7258      2.00000
     94     -13.6943      2.00000
     95     -13.6417      2.00000
     96     -13.4859      2.00000
     97     -13.4817      2.00000
     98     -13.4754      2.00000
     99     -13.4637      2.00000
    100     -13.4276      2.00000
    101     -13.4173      2.00000
    102     -13.3992      2.00000
    103     -13.3724      2.00000
    104     -13.3423      2.00000
    105     -13.2599      2.00000
    106     -13.2037      2.00000
    107     -12.7815      2.00000
    108     -12.6381      2.00000
    109     -12.6237      2.00000
    110     -12.5326      2.00000
    111     -12.4486      2.00000
    112     -12.4313      2.00000
    113     -12.4042      2.00000
    114     -12.3379      2.00000
    115     -12.3144      2.00000
    116     -12.1534      2.00000
    117     -12.1354      2.00000
    118     -12.0846      2.00000
    119     -11.7212      2.00000
    120     -11.6748      2.00000
    121     -11.6601      2.00000
    122     -11.6323      2.00000
    123     -11.6154      2.00000
    124     -11.3959      2.00000
    125     -11.3571      2.00000
    126     -11.3374      2.00000
    127     -11.3195      2.00000
    128     -11.3025      2.00000
    129     -11.1522      2.00000
    130     -11.1391      2.00000
    131     -11.1128      2.00000
    132     -11.0799      2.00000
    133     -11.0216      2.00000
    134     -10.9928      2.00000
    135     -10.9391      2.00000
    136     -10.8149      2.00000
    137     -10.7784      2.00000
    138     -10.6596      2.00000
    139     -10.6449      2.00000
    140     -10.5205      2.00000
    141     -10.2045      2.00000
    142     -10.1965      2.00000
    143     -10.1827      2.00000
    144     -10.1546      2.00000
    145     -10.1423      2.00000
    146     -10.0193      2.00000
    147      -9.6078      2.00000
    148      -9.6067      2.00000
    149      -9.4754      2.00000
    150      -9.4708      2.00000
    151      -9.2129      2.00000
    152      -9.1182      2.00000
    153      -9.1134      2.00000
    154      -9.0319      2.00000
    155      -8.9815      2.00000
    156      -8.9637      2.00000
    157      -8.9450      2.00000
    158      -8.9202      2.00000
    159      -8.8968      2.00000
    160      -8.8336      2.00000
    161      -8.7751      2.00000
    162      -8.6961      2.00000
    163      -8.6396      2.00000
    164      -8.5576      2.00000
    165      -8.5398      2.00000
    166      -8.5160      2.00000
    167      -8.4893      2.00000
    168      -8.4211      2.00000
    169      -8.3834      2.00000
    170      -8.3762      2.00000
    171      -8.3615      2.00000
    172      -8.3615      2.00000
    173      -8.3075      2.00000
    174      -8.2949      2.00000
    175      -8.2617      2.00000
    176      -8.1891      2.00000
    177      -8.1258      2.00000
    178      -8.1003      2.00000
    179      -8.0913      2.00000
    180      -8.0279      2.00000
    181      -7.9375      2.00000
    182      -7.8769      2.00000
    183      -7.8631      2.00000
    184      -7.7979      2.00000
    185      -7.7346      2.00000
    186      -7.6498      2.00000
    187      -7.6337      2.00000
    188      -7.5902      2.00000
    189      -7.5313      2.00000
    190      -7.5169      2.00000
    191      -7.3793      2.00000
    192      -7.3570      2.00000
    193      -7.3557      2.00000
    194      -7.3171      2.00000
    195      -7.2953      2.00000
    196      -7.2827      2.00000
    197      -7.2506      2.00000
    198      -7.0173      2.00000
    199      -6.9840      2.00000
    200      -6.9789      2.00000
    201      -6.9371      2.00000
    202      -6.9137      2.00000
    203      -6.7270      2.00000
    204      -6.7123      2.00000
    205      -6.5640      2.00000
    206      -6.5424      2.00000
    207      -6.5086      2.00000
    208      -6.4764      2.00000
    209      -6.4660      2.00000
    210      -6.4040      2.00000
    211      -6.3724      2.00000
    212      -6.3415      2.00000
    213      -6.3126      2.00000
    214      -6.2893      2.00000
    215      -6.2314      2.00000
    216      -6.1394      2.00000
    217      -6.1322      2.00000
    218      -6.1195      2.00000
    219      -5.9220      2.00000
    220      -5.8532      2.00000
    221      -5.7395      2.00000
    222      -5.7337      2.00000
    223      -5.6859      2.00000
    224      -5.6447      2.00000
    225      -5.6341      2.00000
    226      -5.6302      2.00000
    227      -5.5971      2.00000
    228      -5.5526      2.00000
    229      -5.4859      2.00000
    230      -5.4703      2.00000
    231      -5.3909      2.00000
    232      -5.3040      2.00000
    233      -5.2689      2.00000
    234      -5.2310      2.00000
    235      -5.1971      2.00000
    236      -5.1633      2.00000
    237      -5.0746      2.00000
    238      -4.9481      2.00000
    239      -4.7955      2.00000
    240      -4.7110      2.00000
    241      -4.6855      2.00000
    242      -4.6230      2.00000
    243      -4.6212      2.00000
    244      -4.5578      2.00000
    245      -4.5488      2.00000
    246      -4.5287      2.00000
    247      -4.4074      2.00000
    248      -4.4039      2.00000
    249      -4.3250      2.00000
    250      -4.3115      2.00000
    251      -4.2819      2.00000
    252      -4.2474      2.00000
    253      -4.1956      2.00000
    254      -4.1781      2.00000
    255      -4.1161      2.00000
    256      -4.1092      2.00000
    257      -4.0727      2.00000
    258      -4.0350      2.00000
    259      -3.9701      2.00000
    260      -3.9502      2.00000
    261      -3.9136      2.00000
    262      -3.9109      2.00000
    263      -3.8728      2.00000
    264      -3.7342      2.00000
    265      -3.7246      2.00000
    266      -3.7181      2.00000
    267      -3.6825      2.00000
    268      -3.5827      2.00000
    269      -2.5974      2.00000
    270      -2.5933      2.00000
    271      -2.4900      2.00000
    272      -2.4858      2.00000
    273      -2.4583      2.00000
    274      -2.4581      2.00000
    275      -2.3821      2.00000
    276      -2.3431      2.00000
    277      -2.3084      1.99996
    278      -2.2812      1.99915
    279      -2.2487      1.98426
    280      -2.1665      1.07147
    281      -2.1305      0.35378
    282      -2.1235      0.26052
    283      -1.2076      0.00000
    284      -0.7391      0.00000
    285      -0.4081      0.00000
    286      -0.3417      0.00000
    287      -0.3059      0.00000
    288      -0.0383      0.00000
    289       0.0814      0.00000
    290       0.4850      0.00000
    291       0.5067      0.00000
    292       0.6582      0.00000
    293       0.8310      0.00000
    294       1.1376      0.00000
    295       1.1584      0.00000
    296       1.2899      0.00000
    297       1.3793      0.00000
    298       1.4089      0.00000
    299       1.5983      0.00000
    300       1.6687      0.00000
    301       1.7413      0.00000
    302       1.7601      0.00000
    303       1.8356      0.00000
    304       1.8470      0.00000
    305       1.9621      0.00000
    306       1.9792      0.00000
    307       2.0881      0.00000
    308       2.0901      0.00000
    309       2.1775      0.00000
    310       2.2782      0.00000
    311       2.3158      0.00000
    312       2.4153      0.00000
    313       2.4204      0.00000
    314       2.4342      0.00000
    315       2.4943      0.00000
    316       2.5413      0.00000
    317       2.6499      0.00000
    318       2.6571      0.00000
    319       2.6808      0.00000
    320       2.7018      0.00000
    321       2.7788      0.00000
    322       2.8221      0.00000
    323       2.8653      0.00000
    324       2.8977      0.00000
    325       2.9716      0.00000
    326       3.0026      0.00000
    327       3.0296      0.00000
    328       3.0453      0.00000
    329       3.0783      0.00000
    330       3.0935      0.00000
    331       3.1505      0.00000
    332       3.1701      0.00000
    333       3.2044      0.00000
    334       3.2323      0.00000
    335       3.2862      0.00000
    336       3.3278      0.00000
    337       3.3306      0.00000
    338       3.3807      0.00000
    339       3.3940      0.00000
    340       3.4200      0.00000
    341       3.5216      0.00000
    342       3.5422      0.00000
    343       3.5572      0.00000
    344       3.6513      0.00000
    345       3.6556      0.00000
    346       3.7231      0.00000
    347       3.7650      0.00000
    348       3.7916      0.00000
    349       3.8633      0.00000
    350       3.8865      0.00000
    351       3.9218      0.00000
    352       3.9381      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0834      2.00000
      2     -32.0390      2.00000
      3     -31.2249      2.00000
      4     -31.2248      2.00000
      5     -30.1640      2.00000
      6     -29.9155      2.00000
      7     -29.9149      2.00000
      8     -29.8578      2.00000
      9     -28.8228      2.00000
     10     -28.8175      2.00000
     11     -28.7254      2.00000
     12     -28.7201      2.00000
     13     -26.8020      2.00000
     14     -26.7149      2.00000
     15     -26.7122      2.00000
     16     -26.0925      2.00000
     17     -26.0913      2.00000
     18     -25.8042      2.00000
     19     -25.6442      2.00000
     20     -25.6189      2.00000
     21     -25.0621      2.00000
     22     -25.0601      2.00000
     23     -24.7544      2.00000
     24     -24.7534      2.00000
     25     -24.7216      2.00000
     26     -24.7171      2.00000
     27     -24.6980      2.00000
     28     -24.6849      2.00000
     29     -24.6813      2.00000
     30     -24.6805      2.00000
     31     -24.6780      2.00000
     32     -24.6772      2.00000
     33     -24.5611      2.00000
     34     -24.5388      2.00000
     35     -24.5096      2.00000
     36     -24.4898      2.00000
     37     -24.4887      2.00000
     38     -24.4543      2.00000
     39     -24.3931      2.00000
     40     -24.3642      2.00000
     41     -23.6904      2.00000
     42     -23.6866      2.00000
     43     -23.2419      2.00000
     44     -23.2413      2.00000
     45     -23.2018      2.00000
     46     -23.1987      2.00000
     47     -23.1801      2.00000
     48     -22.3936      2.00000
     49     -22.3907      2.00000
     50     -22.1611      2.00000
     51     -20.7149      2.00000
     52     -20.7098      2.00000
     53     -20.6240      2.00000
     54     -20.6239      2.00000
     55     -20.6052      2.00000
     56     -20.6045      2.00000
     57     -20.5226      2.00000
     58     -20.5198      2.00000
     59     -20.3724      2.00000
     60     -20.3681      2.00000
     61     -20.2650      2.00000
     62     -20.2645      2.00000
     63     -18.1971      2.00000
     64     -17.5497      2.00000
     65     -17.2608      2.00000
     66     -17.2380      2.00000
     67     -17.1701      2.00000
     68     -15.9747      2.00000
     69     -15.9437      2.00000
     70     -15.9187      2.00000
     71     -15.6195      2.00000
     72     -15.6016      2.00000
     73     -15.5992      2.00000
     74     -15.3621      2.00000
     75     -15.3503      2.00000
     76     -15.2630      2.00000
     77     -14.9729      2.00000
     78     -14.8680      2.00000
     79     -14.8497      2.00000
     80     -14.8246      2.00000
     81     -14.7487      2.00000
     82     -14.7459      2.00000
     83     -14.7436      2.00000
     84     -14.6412      2.00000
     85     -14.6199      2.00000
     86     -14.5955      2.00000
     87     -14.5568      2.00000
     88     -14.4793      2.00000
     89     -14.4109      2.00000
     90     -13.8378      2.00000
     91     -13.8098      2.00000
     92     -13.8035      2.00000
     93     -13.7259      2.00000
     94     -13.6945      2.00000
     95     -13.6416      2.00000
     96     -13.4880      2.00000
     97     -13.4804      2.00000
     98     -13.4728      2.00000
     99     -13.4708      2.00000
    100     -13.4264      2.00000
    101     -13.4166      2.00000
    102     -13.4029      2.00000
    103     -13.3622      2.00000
    104     -13.3462      2.00000
    105     -13.2495      2.00000
    106     -13.1930      2.00000
    107     -12.7767      2.00000
    108     -12.6457      2.00000
    109     -12.6352      2.00000
    110     -12.5223      2.00000
    111     -12.4812      2.00000
    112     -12.4172      2.00000
    113     -12.3776      2.00000
    114     -12.2968      2.00000
    115     -12.2578      2.00000
    116     -12.2359      2.00000
    117     -12.2064      2.00000
    118     -12.0555      2.00000
    119     -11.7257      2.00000
    120     -11.6774      2.00000
    121     -11.6581      2.00000
    122     -11.6373      2.00000
    123     -11.6235      2.00000
    124     -11.3971      2.00000
    125     -11.3584      2.00000
    126     -11.3342      2.00000
    127     -11.3160      2.00000
    128     -11.2953      2.00000
    129     -11.1297      2.00000
    130     -11.1200      2.00000
    131     -11.1065      2.00000
    132     -11.1038      2.00000
    133     -11.0226      2.00000
    134     -10.9908      2.00000
    135     -10.9209      2.00000
    136     -10.8270      2.00000
    137     -10.7979      2.00000
    138     -10.6608      2.00000
    139     -10.6604      2.00000
    140     -10.5151      2.00000
    141     -10.2064      2.00000
    142     -10.1897      2.00000
    143     -10.1881      2.00000
    144     -10.1573      2.00000
    145     -10.1434      2.00000
    146     -10.0145      2.00000
    147      -9.6104      2.00000
    148      -9.6076      2.00000
    149      -9.3952      2.00000
    150      -9.3944      2.00000
    151      -9.2057      2.00000
    152      -9.1680      2.00000
    153      -9.1373      2.00000
    154      -9.0954      2.00000
    155      -9.0808      2.00000
    156      -8.9973      2.00000
    157      -8.9655      2.00000
    158      -8.8805      2.00000
    159      -8.8423      2.00000
    160      -8.7930      2.00000
    161      -8.7877      2.00000
    162      -8.6433      2.00000
    163      -8.6355      2.00000
    164      -8.6096      2.00000
    165      -8.5187      2.00000
    166      -8.4877      2.00000
    167      -8.4796      2.00000
    168      -8.4506      2.00000
    169      -8.4145      2.00000
    170      -8.4102      2.00000
    171      -8.3780      2.00000
    172      -8.3361      2.00000
    173      -8.3051      2.00000
    174      -8.2672      2.00000
    175      -8.2502      2.00000
    176      -8.2121      2.00000
    177      -8.0989      2.00000
    178      -8.0900      2.00000
    179      -8.0897      2.00000
    180      -8.0163      2.00000
    181      -7.8956      2.00000
    182      -7.8780      2.00000
    183      -7.8491      2.00000
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    185      -7.7626      2.00000
    186      -7.6650      2.00000
    187      -7.6512      2.00000
    188      -7.5921      2.00000
    189      -7.5372      2.00000
    190      -7.5170      2.00000
    191      -7.3756      2.00000
    192      -7.3706      2.00000
    193      -7.3639      2.00000
    194      -7.3333      2.00000
    195      -7.2888      2.00000
    196      -7.2736      2.00000
    197      -7.2329      2.00000
    198      -7.0191      2.00000
    199      -6.9924      2.00000
    200      -6.9753      2.00000
    201      -6.9377      2.00000
    202      -6.9259      2.00000
    203      -6.7480      2.00000
    204      -6.7026      2.00000
    205      -6.5894      2.00000
    206      -6.5347      2.00000
    207      -6.5314      2.00000
    208      -6.4674      2.00000
    209      -6.4543      2.00000
    210      -6.4093      2.00000
    211      -6.3832      2.00000
    212      -6.3489      2.00000
    213      -6.3105      2.00000
    214      -6.3034      2.00000
    215      -6.2328      2.00000
    216      -6.1358      2.00000
    217      -6.0883      2.00000
    218      -6.0719      2.00000
    219      -5.9174      2.00000
    220      -5.8701      2.00000
    221      -5.7543      2.00000
    222      -5.7432      2.00000
    223      -5.6871      2.00000
    224      -5.6655      2.00000
    225      -5.6624      2.00000
    226      -5.6108      2.00000
    227      -5.5520      2.00000
    228      -5.5371      2.00000
    229      -5.4770      2.00000
    230      -5.4596      2.00000
    231      -5.3901      2.00000
    232      -5.3079      2.00000
    233      -5.2670      2.00000
    234      -5.2306      2.00000
    235      -5.2210      2.00000
    236      -5.1571      2.00000
    237      -5.0916      2.00000
    238      -4.9502      2.00000
    239      -4.7833      2.00000
    240      -4.6810      2.00000
    241      -4.6702      2.00000
    242      -4.6411      2.00000
    243      -4.6322      2.00000
    244      -4.5914      2.00000
    245      -4.5804      2.00000
    246      -4.4838      2.00000
    247      -4.4373      2.00000
    248      -4.4273      2.00000
    249      -4.3288      2.00000
    250      -4.3226      2.00000
    251      -4.2432      2.00000
    252      -4.2154      2.00000
    253      -4.2104      2.00000
    254      -4.1700      2.00000
    255      -4.1340      2.00000
    256      -4.1323      2.00000
    257      -4.0644      2.00000
    258      -4.0438      2.00000
    259      -4.0043      2.00000
    260      -3.9515      2.00000
    261      -3.9351      2.00000
    262      -3.9123      2.00000
    263      -3.8715      2.00000
    264      -3.7405      2.00000
    265      -3.7235      2.00000
    266      -3.7226      2.00000
    267      -3.6834      2.00000
    268      -3.5813      2.00000
    269      -2.5974      2.00000
    270      -2.5936      2.00000
    271      -2.4829      2.00000
    272      -2.4787      2.00000
    273      -2.4341      2.00000
    274      -2.4329      2.00000
    275      -2.3428      2.00000
    276      -2.2946      1.99980
    277      -2.2565      1.99164
    278      -2.2130      1.83990
    279      -2.2129      1.83928
    280      -2.1828      1.41841
    281      -2.1742      1.24174
    282      -2.0245      0.00009
    283      -1.4563      0.00000
    284      -0.9161      0.00000
    285      -0.8373      0.00000
    286      -0.8247      0.00000
    287       0.3579      0.00000
    288       0.4031      0.00000
    289       0.5521      0.00000
    290       0.5537      0.00000
    291       0.6693      0.00000
    292       0.7467      0.00000
    293       0.8091      0.00000
    294       0.9212      0.00000
    295       1.0350      0.00000
    296       1.1515      0.00000
    297       1.3946      0.00000
    298       1.4150      0.00000
    299       1.5904      0.00000
    300       1.6760      0.00000
    301       1.7204      0.00000
    302       1.8627      0.00000
    303       1.8882      0.00000
    304       1.9186      0.00000
    305       1.9691      0.00000
    306       2.0258      0.00000
    307       2.0434      0.00000
    308       2.1025      0.00000
    309       2.1524      0.00000
    310       2.1936      0.00000
    311       2.3512      0.00000
    312       2.3868      0.00000
    313       2.4319      0.00000
    314       2.4464      0.00000
    315       2.4748      0.00000
    316       2.5680      0.00000
    317       2.6016      0.00000
    318       2.6409      0.00000
    319       2.6598      0.00000
    320       2.7597      0.00000
    321       2.7600      0.00000
    322       2.7789      0.00000
    323       2.8073      0.00000
    324       2.8402      0.00000
    325       2.8815      0.00000
    326       2.9365      0.00000
    327       2.9540      0.00000
    328       3.0219      0.00000
    329       3.0427      0.00000
    330       3.0496      0.00000
    331       3.0939      0.00000
    332       3.1607      0.00000
    333       3.1666      0.00000
    334       3.2772      0.00000
    335       3.3475      0.00000
    336       3.3536      0.00000
    337       3.3938      0.00000
    338       3.4003      0.00000
    339       3.4046      0.00000
    340       3.4877      0.00000
    341       3.5206      0.00000
    342       3.5515      0.00000
    343       3.5948      0.00000
    344       3.6668      0.00000
    345       3.6800      0.00000
    346       3.6975      0.00000
    347       3.7275      0.00000
    348       3.7694      0.00000
    349       3.7908      0.00000
    350       3.8213      0.00000
    351       3.8678      0.00000
    352       3.9088      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.676  -0.235  -0.000  -0.005   0.001  -0.000  -0.004   0.001
 -0.235  -1.905  -0.000  -0.008   0.002  -0.000  -0.008   0.002
 -0.000  -0.000 -17.210  -0.000  -0.000 -16.948  -0.000  -0.000
 -0.005  -0.008  -0.000 -17.221  -0.007  -0.000 -16.958  -0.006
  0.001   0.002  -0.000  -0.007 -17.223  -0.000  -0.006 -16.960
 -0.000  -0.000 -16.948  -0.000  -0.000 -16.682  -0.000  -0.000
 -0.004  -0.008  -0.000 -16.958  -0.006  -0.000 -16.692  -0.006
  0.001   0.002  -0.000  -0.006 -16.960  -0.000  -0.006 -16.694
 -0.000  -0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000
 -0.000  -0.000  -0.006  -0.000  -0.000  -0.006  -0.000  -0.000
 -0.002  -0.000   0.000  -0.008  -0.001   0.000  -0.008  -0.001
 -0.005  -0.001  -0.000   0.001  -0.006  -0.000   0.001  -0.006
 -0.005  -0.001   0.000  -0.000   0.002   0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.121   0.038   0.000   0.123  -0.039   0.000   0.000   0.001   0.004   0.004
 -0.003   0.268   0.000   0.308  -0.130   0.000  -0.235   0.105   0.000   0.000  -0.001  -0.023  -0.019
  0.000   0.000   4.345   0.000   0.000  -2.263   0.000   0.000  -0.057   0.104   0.000   0.000   0.000
 -0.121   0.308   0.000   3.467  -0.804   0.000  -1.517   0.714   0.000   0.000   0.065  -0.047  -0.052
  0.038  -0.130   0.000  -0.804   2.938   0.000   0.714  -1.028   0.000   0.000  -0.004   0.002   0.022
  0.000   0.000  -2.263   0.000   0.000   2.196   0.000   0.000   0.048  -0.083   0.000   0.000   0.000
  0.123  -0.235   0.000  -1.517   0.714   0.000   1.578  -0.627   0.000   0.000  -0.044   0.039   0.046
 -0.039   0.105   0.000   0.714  -1.028   0.000  -0.627   1.127   0.000   0.000   0.005   0.007  -0.023
  0.000   0.000  -0.057   0.000   0.000   0.048   0.000   0.000   0.009  -0.005   0.000   0.000   0.000
  0.000   0.000   0.104   0.000   0.000  -0.083   0.000   0.000  -0.005   0.016   0.000   0.000   0.000
  0.001  -0.001   0.000   0.065  -0.004   0.000  -0.044   0.005   0.000   0.000   0.003  -0.002  -0.000
  0.004  -0.023   0.000  -0.047   0.002   0.000   0.039   0.007   0.000   0.000  -0.002   0.005   0.001
  0.004  -0.019   0.000  -0.052   0.022   0.000   0.046  -0.023   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194328
  Edisp (eV):   -8.93457

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  102538.52002101530.87807************    -0.00000    -0.00000   186.48070
  Hartree111604.98733111083.05442-99879.13100    -0.00000    -0.00000   227.70325
  E(xc)   -2502.23059 -2504.95475 -2502.47936     0.00000    -0.00000     0.92617
  Local  ************************205592.94458    -0.00000     0.00000  -406.03763
  n-local  -661.66052  -670.21499  -677.03465     0.00000     0.00000    -8.68867
  augment   147.67401   159.86978   160.84497    -0.00000    -0.00000    -1.11929
  Kinetic 10114.01347 10302.32491 10272.52276     0.00000    -0.00000    -4.09261
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.21472    -9.48335    -7.06720    -0.00000     0.00000    -0.00881
  -------------------------------------------------------------------------------------
  Total       7.45343     8.93657     2.03153     0.00000     0.00000    -4.83688
  in kB       3.24107     3.88600     0.88340     0.00000     0.00000    -2.10328
  external pressure =        2.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.145E+03 -.991E-13 0.769E+03   -.144E+03 -.254E-11 -.772E+03   -.100E+01 0.000E+00 0.305E+01   -.165E+00 0.809E-12 0.198E+00
   -.114E+03 0.583E-11 0.780E+00   0.114E+03 -.135E-11 -.405E+01   0.234E+00 0.000E+00 0.313E+01   0.111E-01 0.848E-12 -.456E-01
   0.541E+02 -.755E+02 0.997E+02   -.544E+02 0.746E+02 -.103E+03   0.218E+00 0.705E+00 0.375E+01   -.113E-01 0.112E+00 -.985E-01
   0.541E+02 0.755E+02 0.997E+02   -.544E+02 -.746E+02 -.103E+03   0.218E+00 -.705E+00 0.375E+01   -.113E-01 -.112E+00 -.985E-01
   -.857E+02 0.181E-11 0.478E+02   0.865E+02 -.145E-11 -.501E+02   -.665E+00 0.000E+00 0.228E+01   -.185E-02 -.628E-12 0.805E-03
   0.882E+02 0.295E-11 0.757E+03   -.881E+02 -.175E-12 -.761E+03   -.385E+00 0.000E+00 0.433E+01   0.168E+00 -.602E-12 -.274E+00
   -.633E+02 -.958E+02 0.743E+03   0.633E+02 0.959E+02 -.747E+03   -.153E+00 0.207E+00 0.389E+01   0.271E+00 -.201E+00 0.404E-02
   -.633E+02 0.958E+02 0.743E+03   0.633E+02 -.959E+02 -.747E+03   -.153E+00 -.207E+00 0.389E+01   0.271E+00 0.201E+00 0.404E-02
   0.574E+01 -.326E+00 0.939E+02   -.562E+01 -.217E+00 -.956E+02   -.316E-01 0.233E+00 0.156E+01   -.811E-02 0.319E-01 0.301E-01
   0.574E+01 0.326E+00 0.939E+02   -.562E+01 0.217E+00 -.956E+02   -.316E-01 -.233E+00 0.156E+01   -.811E-02 -.319E-01 0.301E-01
   0.570E+01 0.139E+02 -.238E+03   -.545E+01 -.133E+02 0.237E+03   -.434E+00 -.580E+00 0.814E+00   -.654E-02 0.437E-01 -.855E-02
   0.570E+01 -.139E+02 -.238E+03   -.545E+01 0.133E+02 0.237E+03   -.434E+00 0.580E+00 0.814E+00   -.654E-02 -.437E-01 -.855E-02
   0.130E+02 0.138E-12 -.266E+03   -.138E+02 -.134E-12 0.264E+03   0.673E+00 0.000E+00 0.181E+01   -.132E-01 -.138E-12 0.224E-01
   0.262E+02 0.372E-13 -.286E+03   -.264E+02 -.275E-12 0.285E+03   0.410E+00 0.000E+00 0.160E+01   0.216E-01 0.132E-12 -.284E-01
   0.281E+01 -.207E+02 -.221E+03   -.345E+01 0.192E+02 0.220E+03   0.707E+00 0.158E+01 0.616E+00   0.395E-02 0.388E-01 0.715E-02
   0.281E+01 0.207E+02 -.221E+03   -.345E+01 -.192E+02 0.220E+03   0.707E+00 -.158E+01 0.616E+00   0.395E-02 -.388E-01 0.715E-02
   0.154E+02 -.140E+01 -.396E+03   -.129E+02 0.915E+00 0.389E+03   -.241E+01 0.539E+00 0.710E+01   -.218E-01 0.860E-01 0.212E-01
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   0.812E+02 -.874E-12 -.398E+02   -.891E+02 -.268E-13 0.394E+02   0.803E+01 0.000E+00 0.492E+00   0.448E-02 -.941E-13 0.184E-02
 -----------------------------------------------------------------------------------------------
   0.445E+00 0.595E-10 -.320E+03   -.497E-12 -.360E-12 0.959E-12   -.584E+00 0.000E+00 0.321E+03   0.139E+00 0.352E-12 -.814E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.78136      8.02780      1.87938        -0.107933      0.000000      0.043198
      5.00083      8.02780      5.34812        -0.100567      0.000000     -0.045489
      5.37168     12.95832      4.55734         0.051814     -0.010357     -0.043092
      5.37168      3.09728      4.55734         0.051814      0.010357     -0.043092
      0.41803      0.00000      5.16522         0.013853      0.000000      0.016443
      3.66451      0.00000      2.01314        -0.175719      0.000000     -0.044156
      2.71038      5.19338      2.22533         0.022163      0.124279      0.016899
      2.71038     10.86222      2.22533         0.022163     -0.124279      0.016899
      9.07850     11.86835      3.49042         0.082682     -0.252318     -0.025278
      9.07850      4.18725      3.49042         0.082682      0.252318     -0.025278
      1.11258     11.72703      8.52858        -0.198123      0.008078      0.041090
      1.11258      4.32857      8.52858        -0.198123     -0.008078      0.041090
      8.22830      0.00000      8.90377        -0.211733      0.000000     -0.144901
      3.28873      8.02780      8.94397         0.204463      0.000000      0.087341
      6.02553     12.47908      8.41336         0.070848      0.057806     -0.054937
      6.02553      3.57652      8.41336         0.070848     -0.057806     -0.054937
      8.53078     13.38359      7.08756         0.059477      0.178094     -0.009837
      8.53078      2.67201      7.08756         0.059477     -0.178094     -0.009837
      3.73108     10.77562      7.24336         0.200730     -0.099858      0.035952
      3.73108      5.27998      7.24336         0.200730      0.099858      0.035952
      9.36055      5.32965      0.79001         0.014202     -0.133875      0.210319
      9.36055     10.72595      0.79001         0.014202      0.133875      0.210319
      4.68642      2.90014      1.00520         0.085894     -0.245373      0.130892
      4.68642     13.15546      1.00520         0.085894      0.245373      0.130892
      1.66745      8.02780      5.19117         0.069402      0.000000      0.089866
      7.94765      8.02780      7.85707        -0.065055      0.000000      0.112347
      2.77276     14.11770      6.17432         0.029673      0.047008     -0.035378
      2.77276      1.93790      6.17432         0.029673     -0.047008     -0.035378
      6.80387      0.00000      4.11574         0.240856      0.000000     -0.313269
      0.51089      0.00000      2.24260         0.019596      0.000000      0.129194
      5.64883      6.05100      3.19858         0.094287      0.090673      0.087120
      5.64883     10.00460      3.19858         0.094287     -0.090673      0.087120
      4.21740     11.89663      8.12305        -0.090952      0.155219      0.180591
      4.21740      4.15897      8.12305        -0.090952     -0.155219      0.180591
      8.91384     12.14645      7.86602        -0.077322     -0.073770      0.050293
      8.91384      3.90915      7.86602        -0.077322      0.073770      0.050293
      7.02961     13.43076      7.04339         0.099358     -0.057761      0.281685
      7.02961      2.62484      7.04339         0.099358      0.057761      0.281685
      8.99751     14.55298      7.95698        -0.134372     -0.120669     -0.132266
      8.99751      1.50262      7.95698        -0.134372      0.120669     -0.132266
      4.20658      9.48982      7.89250        -0.119194      0.108967     -0.020224
      4.20658      6.56578      7.89250        -0.119194     -0.108967     -0.020224
      2.24111     10.80604      7.31090         0.005253     -0.156845     -0.043869
      2.24111      5.24956      7.31090         0.005253      0.156845     -0.043869
      9.13801     13.45632      5.78906        -0.128657      0.058916      0.086056
      9.13801      2.59928      5.78906        -0.128657     -0.058916      0.086056
      4.22321     10.87387      5.89315        -0.049794     -0.118306      0.089448
      4.22321      5.18173      5.89315        -0.049794      0.118306      0.089448
      1.49580      8.02780      8.11689        -0.067102      0.000000      0.075834
      7.72122     10.96668      5.00786        -0.157092     -0.194954     -0.102431
      7.72122      5.08892      5.00786        -0.157092      0.194954     -0.102431
      1.84666     13.54219      8.85129         0.032937      0.329155     -0.123983
      1.84666      2.51341      8.85129         0.032937     -0.329155     -0.123983
      6.63264     10.63292      8.80048        -0.110105      0.003571     -0.008718
      6.63264      5.42268      8.80048        -0.110105     -0.003571     -0.008718
      0.85366     10.94974      4.85734         0.000629      0.126282     -0.132453
      0.85366      5.10586      4.85734         0.000629     -0.126282     -0.132453
      2.93553      8.02780      2.30478        -0.060361      0.000000     -0.069382
      4.16513      4.11676      0.36786         0.143926      0.083727     -0.031571
      4.16513     11.93884      0.36786         0.143926     -0.083727     -0.031571
      8.83426      3.93546      0.79979         0.277502      0.559419      0.004473
      8.83426     12.12014      0.79979         0.277502     -0.559419      0.004473
      1.11816      5.38912      0.22789        -0.209711     -0.119295     -0.174670
      1.11816     10.66648      0.22789        -0.209711      0.119295     -0.174670
      8.47111      6.29865      0.13925         0.003473     -0.383222     -0.026476
      8.47111      9.75695      0.13925         0.003473      0.383222     -0.026476
      4.33004      1.70139      0.22202         0.100834      0.084074     -0.179653
      4.33004     14.35421      0.22202         0.100834     -0.084074     -0.179653
      6.18261      2.97364      1.12121         0.071905      0.002825     -0.138330
      6.18261     13.08196      1.12121         0.071905     -0.002825     -0.138330
      9.48314      5.73027      2.31368        -0.233618     -0.150403     -0.094508
      9.48314     10.32533      2.31368        -0.233618      0.150403     -0.094508
      4.12441      2.74895      2.41063        -0.181523      0.015864      0.082631
      4.12441     13.30665      2.41063        -0.181523     -0.015864      0.082631
      5.09484      8.02780     10.07998        -0.007244      0.000000      0.041069
      6.32132      0.00000      8.94514         0.431203      0.000000      0.202788
      0.24465      0.00000     10.24176        -0.180301      0.000000      0.027000
      0.98762      2.79873      3.32613         0.006559      0.000322     -0.025598
      0.98762     13.25687      3.32613         0.006559     -0.000322     -0.025598
      5.87053     13.29861     10.26693        -0.094488     -0.038925     -0.002058
      5.87053      2.75699     10.26693        -0.094488      0.038925     -0.002058
      0.78371     10.68124     10.18411        -0.020147     -0.366838      0.275075
      0.78371      5.37436     10.18411        -0.020147      0.366838      0.275075
      7.61173      2.88841      3.15570        -0.033197     -0.029402      0.028932
      7.61173     13.16719      3.15570        -0.033197      0.029402      0.028932
      5.32124      0.00000      6.40496         0.053537      0.000000      0.174246
      1.48230      8.02780      7.09993         0.080787      0.000000     -0.203483
      0.54791      8.02780      8.37775        -0.129600      0.000000      0.028527
      6.99233     10.49995      4.44748         0.094126      0.159699      0.009009
      6.99233      5.55565      4.44748         0.094126     -0.159699      0.009009
      8.17945     10.26811      5.51092         0.035475      0.075220     -0.138477
      8.17945      5.78749      5.51092         0.035475     -0.075220     -0.138477
      2.34825     13.75307      7.95009        -0.066023      0.014483      0.127427
      2.34825      2.30253      7.95009        -0.066023     -0.014483      0.127427
      1.05589     14.13023      8.75330         0.018498     -0.111381     -0.026873
      1.05589      1.92537      8.75330         0.018498      0.111381     -0.026873
      7.35414     10.20689      8.28882         0.274202     -0.249814      0.003560
      7.35414      5.84871      8.28882         0.274202      0.249814      0.003560
      5.86569     10.02847      8.63455        -0.113368     -0.039888      0.055041
      5.86569      6.02713      8.63455        -0.113368      0.039888      0.055041
      1.00240      9.97164      4.83082         0.116006     -0.012231     -0.013187
      1.00240      6.08396      4.83082         0.116006      0.012231     -0.013187
      1.46753     11.29616      5.52668         0.007897     -0.034836      0.006419
      1.46753      4.75944      5.52668         0.007897      0.034836      0.006419
      2.70226      8.02780      3.25530         0.024667      0.000000     -0.037796
      3.90931      8.02780      2.26041         0.137220      0.000000      0.082077
      5.14750      8.02780     11.05228         0.061794      0.000000     -0.042701
      6.00462      8.02780      9.69665         0.002593      0.000000      0.054063
      5.69881      0.00000      7.32852        -0.217679      0.000000      0.156387
      0.25023      0.00000     11.21741         0.035134      0.000000      0.030970
      5.51474      0.00000      9.47664        -0.033206      0.000000      0.069181
      1.17934      0.00000      9.93914        -0.028351      0.000000      0.083726
      1.65958      2.65332      4.01698         0.069715      0.048141      0.004432
      1.65958     13.40228      4.01698         0.069715     -0.048141      0.004432
      0.92851      1.94237      2.81017        -0.108600      0.008626     -0.129488
      0.92851     14.11323      2.81017        -0.108600     -0.008626     -0.129488
      4.97344     13.30407     10.66023         0.055798     -0.050018      0.010058
      4.97344      2.75153     10.66023         0.055798      0.050018      0.010058
      6.27924     14.16440     10.48887        -0.037623      0.102192     -0.176860
      6.27924      1.89120     10.48887        -0.037623     -0.102192     -0.176860
      9.48213     10.45145     10.48945         0.031818      0.057801     -0.047304
      9.48213      5.60415     10.48945         0.031818     -0.057801     -0.047304
      1.35320      9.88439     10.43011        -0.002788      0.107664     -0.117504
      1.35320      6.17121     10.43011        -0.002788     -0.107664     -0.117504
      7.90212      1.96041      3.18170         0.024980     -0.057575     -0.129381
      7.90212     14.09519      3.18170         0.024980      0.057575     -0.129381
      7.01855      2.96014      2.27205         0.056371      0.042191     -0.095170
      7.01855     13.09546      2.27205         0.056371     -0.042191     -0.095170
      6.07044      0.00000      5.33141        -0.239747      0.000000      0.203730
      4.33706      0.00000      6.36592         0.104816      0.000000      0.117540
 -----------------------------------------------------------------------------------
    total drift:                                0.000892      0.000000      0.025198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -663.1559107848 eV

  energy  without entropy=     -663.0878168265  energy(sigma->0) =     -663.12186381
 
 d Force = 0.1278465E+00[ 0.920E-01, 0.164E+00]  d Energy = 0.1290065E+00-0.116E-02
 d Force = 0.3273291E+03[ 0.329E+03, 0.326E+03]  d Ewald  = 0.3273306E+03-0.152E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.129007  1 .order   -0.127847   -0.163678   -0.092015
  (g-gl).g = 0.562E+00      g.g   = 0.609E+00  gl.gl    = 0.468E+00
 g(Force)  = 0.609E+00   g(Stress)= 0.000E+00 ortho     = 0.215E-02
 gamma     =   1.19968
 trial     =   0.26755
 opt step  =   0.61108  (harmonic =   0.61108) maximal distance =0.09173546
 next E    =  -663.213824   (d E  =  -0.18692)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2191218E+00  (-0.1506894E+02)
 number of electron     559.9999921 magnetization 
 augmentation part       34.6018151 magnetization 

  free energy =  -0.654002748451E+03  energy without entropy=  -0.653940706922E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7536497E+00  (-0.8636332E+00)
 number of electron     559.9999927 magnetization 
 augmentation part       34.1401256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1757
  0.1757

  free energy =  -0.654756398170E+03  energy without entropy=  -0.654719241634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.2484435E+00  (-0.9841895E+00)
 number of electron     559.9999918 magnetization 
 augmentation part       34.4801058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3253
  0.5494  0.1012

  free energy =  -0.654507954690E+03  energy without entropy=  -0.654448622195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9188240E-01  (-0.4609276E+00)
 number of electron     559.9999922 magnetization 
 augmentation part       34.9007472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3532
  0.7990  0.1303  0.1303

  free energy =  -0.654599837086E+03  energy without entropy=  -0.654568321320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2571846E+00  (-0.1352805E+00)
 number of electron     559.9999921 magnetization 
 augmentation part       34.6163855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5401
  0.9422  0.9422  0.1228  0.1534

  free energy =  -0.654342652492E+03  energy without entropy=  -0.654286413936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1933006E-01  (-0.1488782E-01)
 number of electron     559.9999920 magnetization 
 augmentation part       34.5110392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7180
  1.6305  1.0570  0.6251  0.1231  0.1544

  free energy =  -0.654323322433E+03  energy without entropy=  -0.654261714766E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2141916E-02  (-0.2284828E-01)
 number of electron     559.9999922 magnetization 
 augmentation part       34.5236817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  2.0553  0.9648  0.6537  0.6537  0.1234  0.1537

  free energy =  -0.654321180517E+03  energy without entropy=  -0.654249992494E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3334941E-02  (-0.7035685E-02)
 number of electron     559.9999921 magnetization 
 augmentation part       34.5080554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.1344  0.9612  0.7212  0.7212  0.6308  0.1234  0.1538

  free energy =  -0.654317845576E+03  energy without entropy=  -0.654245151700E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.2742512E-02  (-0.7257837E-02)
 number of electron     559.9999922 magnetization 
 augmentation part       34.5044439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.3156  0.9320  0.9320  0.9438  0.6607  0.1234  0.1537  0.3261

  free energy =  -0.654320588088E+03  energy without entropy=  -0.654250852994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.3154941E-02  (-0.2451748E-02)
 number of electron     559.9999922 magnetization 
 augmentation part       34.5579285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8459
  2.4582  1.2621  1.2621  0.7537  0.7537  0.1234  0.1537  0.4928  0.3538

  free energy =  -0.654317433147E+03  energy without entropy=  -0.654250403770E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1057469E-02  (-0.3455132E-02)
 number of electron     559.9999921 magnetization 
 augmentation part       34.5126725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8600
  2.5455  1.3136  1.3136  0.8642  0.8642  0.5634  0.5634  0.1234  0.1537  0.2956

  free energy =  -0.654316375679E+03  energy without entropy=  -0.654248840394E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.4781619E-03  (-0.3298873E-03)
 number of electron     559.9999921 magnetization 
 augmentation part       34.5126725 magnetization 

  free energy =  -0.654315897517E+03  energy without entropy=  -0.654248718031E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0949       2 -39.3089       3 -38.4334       4 -38.4334       5 -39.3375
       6 -37.3607       7 -37.1171       8 -37.1171       9 -42.3381      10 -42.3381
      11 -45.0544      12 -45.0544      13 -45.1834      14 -44.8363      15 -45.3069
      16 -45.3069      17-100.4472      18-100.4472      19-100.2559      20-100.2559
      21 -96.2755      22 -96.2755      23 -96.2098      24 -96.2098      25 -97.6054
      26 -98.1516      27 -97.5264      28 -97.5264      29 -98.1781      30 -95.9995
      31 -96.0667      32 -96.0667      33 -80.0153      34 -80.0153      35 -80.2240
      36 -80.2240      37 -80.2378      38 -80.2378      39 -80.2716      40 -80.2716
      41 -80.0542      42 -80.0542      43 -80.0917      44 -80.0917      45 -79.5727
      46 -79.5727      47 -79.3743      48 -79.3743      49 -79.9949      50 -78.7064
      51 -78.7064      52 -80.4650      53 -80.4650      54 -80.9148      55 -80.9148
      56 -78.9611      57 -78.9611      58 -77.3860      59 -75.9622      60 -75.9622
      61 -76.1189      62 -76.1189      63 -76.0416      64 -76.0416      65 -76.0682
      66 -76.0682      67 -75.9067      68 -75.9067      69 -76.2786      70 -76.2786
      71 -76.3074      72 -76.3074      73 -75.9488      74 -75.9488      75 -81.2032
      76 -79.2887      77 -82.2660      78 -78.6114      79 -78.6114      80 -82.1012
      81 -82.1012      82 -81.6787      83 -81.6787      84 -77.7306      85 -77.7306
      86 -79.7824      87 -42.6223      88 -43.5652      89 -41.3285      90 -41.3285
      91 -42.8489      92 -42.8489      93 -42.7796      94 -42.7796      95 -44.1917
      96 -44.1917      97 -44.1518      98 -44.1518      99 -44.2449     100 -44.2449
     101 -42.3232     102 -42.3232     103 -42.9956     104 -42.9956     105 -41.4243
     106 -41.3604     107 -44.9828     108 -44.6086     109 -43.0101     110 -45.8094
     111 -44.0190     112 -45.8975     113 -42.5596     114 -42.5596     115 -41.6217
     116 -41.6217     117 -45.7523     118 -45.7523     119 -45.4811     120 -45.4811
     121 -45.3555     122 -45.3555     123 -44.6140     124 -44.6140     125 -41.8726
     126 -41.8726     127 -39.7207     128 -39.7207     129 -41.2789     130 -43.1495
 
 
 
 E-fermi :  -2.1447     XC(G=0):  -4.2063     alpha+bet : -3.1975

 Fermi energy:        -2.1447314306

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0697      2.00000
      2     -32.0355      2.00000
      3     -31.1843      2.00000
      4     -31.1843      2.00000
      5     -30.1116      2.00000
      6     -29.8731      2.00000
      7     -29.8725      2.00000
      8     -29.8427      2.00000
      9     -28.7933      2.00000
     10     -28.7881      2.00000
     11     -28.6949      2.00000
     12     -28.6894      2.00000
     13     -26.8222      2.00000
     14     -26.6657      2.00000
     15     -26.6629      2.00000
     16     -26.1972      2.00000
     17     -26.1960      2.00000
     18     -25.7774      2.00000
     19     -25.5555      2.00000
     20     -25.5371      2.00000
     21     -25.0811      2.00000
     22     -25.0797      2.00000
     23     -24.7671      2.00000
     24     -24.7670      2.00000
     25     -24.7035      2.00000
     26     -24.7006      2.00000
     27     -24.6568      2.00000
     28     -24.6516      2.00000
     29     -24.6483      2.00000
     30     -24.6432      2.00000
     31     -24.6298      2.00000
     32     -24.6138      2.00000
     33     -24.5532      2.00000
     34     -24.5256      2.00000
     35     -24.4935      2.00000
     36     -24.4810      2.00000
     37     -24.4742      2.00000
     38     -24.4166      2.00000
     39     -24.3961      2.00000
     40     -24.3558      2.00000
     41     -23.6982      2.00000
     42     -23.6945      2.00000
     43     -23.2614      2.00000
     44     -23.2602      2.00000
     45     -23.2387      2.00000
     46     -23.2365      2.00000
     47     -23.1485      2.00000
     48     -22.3358      2.00000
     49     -22.3329      2.00000
     50     -22.1612      2.00000
     51     -20.7091      2.00000
     52     -20.7047      2.00000
     53     -20.5688      2.00000
     54     -20.5679      2.00000
     55     -20.5368      2.00000
     56     -20.5366      2.00000
     57     -20.5066      2.00000
     58     -20.5060      2.00000
     59     -20.3644      2.00000
     60     -20.3638      2.00000
     61     -20.3099      2.00000
     62     -20.3094      2.00000
     63     -18.2423      2.00000
     64     -17.6154      2.00000
     65     -17.2661      2.00000
     66     -17.1924      2.00000
     67     -17.1270      2.00000
     68     -15.9533      2.00000
     69     -15.9100      2.00000
     70     -15.8962      2.00000
     71     -15.6060      2.00000
     72     -15.5985      2.00000
     73     -15.5860      2.00000
     74     -15.3519      2.00000
     75     -15.3379      2.00000
     76     -15.2402      2.00000
     77     -14.9842      2.00000
     78     -14.8451      2.00000
     79     -14.8352      2.00000
     80     -14.7842      2.00000
     81     -14.7512      2.00000
     82     -14.7076      2.00000
     83     -14.7055      2.00000
     84     -14.6325      2.00000
     85     -14.6045      2.00000
     86     -14.5945      2.00000
     87     -14.5635      2.00000
     88     -14.4754      2.00000
     89     -14.4002      2.00000
     90     -13.9966      2.00000
     91     -13.9855      2.00000
     92     -13.8142      2.00000
     93     -13.6778      2.00000
     94     -13.6433      2.00000
     95     -13.5924      2.00000
     96     -13.4461      2.00000
     97     -13.4424      2.00000
     98     -13.4358      2.00000
     99     -13.4311      2.00000
    100     -13.4035      2.00000
    101     -13.3785      2.00000
    102     -13.3596      2.00000
    103     -13.3590      2.00000
    104     -13.3269      2.00000
    105     -13.2141      2.00000
    106     -13.1585      2.00000
    107     -12.7722      2.00000
    108     -12.6561      2.00000
    109     -12.5784      2.00000
    110     -12.5271      2.00000
    111     -12.4456      2.00000
    112     -12.4087      2.00000
    113     -12.4013      2.00000
    114     -12.3397      2.00000
    115     -12.2944      2.00000
    116     -12.1411      2.00000
    117     -12.1217      2.00000
    118     -12.0914      2.00000
    119     -11.7357      2.00000
    120     -11.6611      2.00000
    121     -11.6314      2.00000
    122     -11.6015      2.00000
    123     -11.5792      2.00000
    124     -11.3635      2.00000
    125     -11.3411      2.00000
    126     -11.3257      2.00000
    127     -11.3019      2.00000
    128     -11.1964      2.00000
    129     -11.1562      2.00000
    130     -11.1466      2.00000
    131     -11.1339      2.00000
    132     -11.0854      2.00000
    133     -11.0278      2.00000
    134     -11.0090      2.00000
    135     -10.9616      2.00000
    136     -10.8398      2.00000
    137     -10.8051      2.00000
    138     -10.6219      2.00000
    139     -10.6080      2.00000
    140     -10.4825      2.00000
    141     -10.2064      2.00000
    142     -10.2011      2.00000
    143     -10.1891      2.00000
    144     -10.1609      2.00000
    145     -10.1483      2.00000
    146     -10.0012      2.00000
    147      -9.5729      2.00000
    148      -9.5713      2.00000
    149      -9.4584      2.00000
    150      -9.4527      2.00000
    151      -9.1945      2.00000
    152      -9.0972      2.00000
    153      -9.0911      2.00000
    154      -9.0084      2.00000
    155      -8.9581      2.00000
    156      -8.9470      2.00000
    157      -8.9291      2.00000
    158      -8.9098      2.00000
    159      -8.8839      2.00000
    160      -8.8166      2.00000
    161      -8.7623      2.00000
    162      -8.6830      2.00000
    163      -8.6244      2.00000
    164      -8.5425      2.00000
    165      -8.5389      2.00000
    166      -8.5213      2.00000
    167      -8.4773      2.00000
    168      -8.4217      2.00000
    169      -8.3912      2.00000
    170      -8.3804      2.00000
    171      -8.3604      2.00000
    172      -8.3595      2.00000
    173      -8.3093      2.00000
    174      -8.2911      2.00000
    175      -8.2427      2.00000
    176      -8.1699      2.00000
    177      -8.1097      2.00000
    178      -8.0915      2.00000
    179      -8.0865      2.00000
    180      -8.0227      2.00000
    181      -7.9105      2.00000
    182      -7.8584      2.00000
    183      -7.8504      2.00000
    184      -7.7886      2.00000
    185      -7.7160      2.00000
    186      -7.6320      2.00000
    187      -7.6162      2.00000
    188      -7.5681      2.00000
    189      -7.5078      2.00000
    190      -7.4982      2.00000
    191      -7.3761      2.00000
    192      -7.3583      2.00000
    193      -7.3582      2.00000
    194      -7.3306      2.00000
    195      -7.2786      2.00000
    196      -7.2634      2.00000
    197      -7.2250      2.00000
    198      -6.9919      2.00000
    199      -6.9395      2.00000
    200      -6.9295      2.00000
    201      -6.9076      2.00000
    202      -6.8982      2.00000
    203      -6.7226      2.00000
    204      -6.6932      2.00000
    205      -6.5635      2.00000
    206      -6.5361      2.00000
    207      -6.5180      2.00000
    208      -6.4709      2.00000
    209      -6.4692      2.00000
    210      -6.4095      2.00000
    211      -6.3933      2.00000
    212      -6.3431      2.00000
    213      -6.3064      2.00000
    214      -6.2980      2.00000
    215      -6.2386      2.00000
    216      -6.1404      2.00000
    217      -6.1264      2.00000
    218      -6.1223      2.00000
    219      -5.9690      2.00000
    220      -5.9149      2.00000
    221      -5.7778      2.00000
    222      -5.7352      2.00000
    223      -5.6921      2.00000
    224      -5.6459      2.00000
    225      -5.6380      2.00000
    226      -5.6267      2.00000
    227      -5.5960      2.00000
    228      -5.5216      2.00000
    229      -5.4492      2.00000
    230      -5.4376      2.00000
    231      -5.4010      2.00000
    232      -5.3114      2.00000
    233      -5.2742      2.00000
    234      -5.2448      2.00000
    235      -5.1855      2.00000
    236      -5.1433      2.00000
    237      -5.0356      2.00000
    238      -4.9076      2.00000
    239      -4.7981      2.00000
    240      -4.7247      2.00000
    241      -4.6745      2.00000
    242      -4.6348      2.00000
    243      -4.5897      2.00000
    244      -4.5147      2.00000
    245      -4.5075      2.00000
    246      -4.5007      2.00000
    247      -4.3908      2.00000
    248      -4.3791      2.00000
    249      -4.3066      2.00000
    250      -4.2974      2.00000
    251      -4.2487      2.00000
    252      -4.2215      2.00000
    253      -4.1668      2.00000
    254      -4.1419      2.00000
    255      -4.0964      2.00000
    256      -4.0755      2.00000
    257      -4.0614      2.00000
    258      -4.0277      2.00000
    259      -3.9382      2.00000
    260      -3.9202      2.00000
    261      -3.8897      2.00000
    262      -3.8758      2.00000
    263      -3.8446      2.00000
    264      -3.7028      2.00000
    265      -3.6998      2.00000
    266      -3.6903      2.00000
    267      -3.6519      2.00000
    268      -3.5549      2.00000
    269      -2.5978      2.00000
    270      -2.5955      2.00000
    271      -2.4782      2.00000
    272      -2.4712      2.00000
    273      -2.4275      2.00000
    274      -2.4249      2.00000
    275      -2.3626      2.00000
    276      -2.3219      2.00000
    277      -2.2860      1.99994
    278      -2.2550      1.99818
    279      -2.2303      1.98447
    280      -2.1479      1.07109
    281      -2.1148      0.39703
    282      -2.0982      0.18783
    283      -1.2005      0.00000
    284      -0.7519      0.00000
    285      -0.3905      0.00000
    286      -0.3265      0.00000
    287      -0.2793      0.00000
    288      -0.0187      0.00000
    289       0.0744      0.00000
    290       0.4868      0.00000
    291       0.5055      0.00000
    292       0.6565      0.00000
    293       0.7993      0.00000
    294       1.1543      0.00000
    295       1.1548      0.00000
    296       1.2863      0.00000
    297       1.3650      0.00000
    298       1.4036      0.00000
    299       1.5896      0.00000
    300       1.6419      0.00000
    301       1.7481      0.00000
    302       1.7485      0.00000
    303       1.8141      0.00000
    304       1.8480      0.00000
    305       1.9432      0.00000
    306       1.9743      0.00000
    307       2.0711      0.00000
    308       2.0836      0.00000
    309       2.1730      0.00000
    310       2.2628      0.00000
    311       2.3111      0.00000
    312       2.4139      0.00000
    313       2.4221      0.00000
    314       2.4508      0.00000
    315       2.4735      0.00000
    316       2.5247      0.00000
    317       2.6418      0.00000
    318       2.6546      0.00000
    319       2.6720      0.00000
    320       2.6741      0.00000
    321       2.7643      0.00000
    322       2.8273      0.00000
    323       2.8537      0.00000
    324       2.8888      0.00000
    325       2.9732      0.00000
    326       2.9863      0.00000
    327       3.0231      0.00000
    328       3.0501      0.00000
    329       3.0748      0.00000
    330       3.0971      0.00000
    331       3.1498      0.00000
    332       3.1694      0.00000
    333       3.1924      0.00000
    334       3.2253      0.00000
    335       3.2857      0.00000
    336       3.3234      0.00000
    337       3.3289      0.00000
    338       3.3678      0.00000
    339       3.3821      0.00000
    340       3.4206      0.00000
    341       3.5087      0.00000
    342       3.5372      0.00000
    343       3.5538      0.00000
    344       3.6439      0.00000
    345       3.6609      0.00000
    346       3.7144      0.00000
    347       3.7522      0.00000
    348       3.7833      0.00000
    349       3.8702      0.00000
    350       3.8820      0.00000
    351       3.9158      0.00000
    352       3.9330      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0697      2.00000
      2     -32.0355      2.00000
      3     -31.1843      2.00000
      4     -31.1843      2.00000
      5     -30.1116      2.00000
      6     -29.8730      2.00000
      7     -29.8725      2.00000
      8     -29.8427      2.00000
      9     -28.7930      2.00000
     10     -28.7878      2.00000
     11     -28.6953      2.00000
     12     -28.6898      2.00000
     13     -26.8222      2.00000
     14     -26.6657      2.00000
     15     -26.6629      2.00000
     16     -26.1972      2.00000
     17     -26.1960      2.00000
     18     -25.7774      2.00000
     19     -25.5557      2.00000
     20     -25.5372      2.00000
     21     -25.0817      2.00000
     22     -25.0802      2.00000
     23     -24.7667      2.00000
     24     -24.7664      2.00000
     25     -24.7040      2.00000
     26     -24.7011      2.00000
     27     -24.6478      2.00000
     28     -24.6451      2.00000
     29     -24.6436      2.00000
     30     -24.6428      2.00000
     31     -24.6377      2.00000
     32     -24.6189      2.00000
     33     -24.5508      2.00000
     34     -24.5300      2.00000
     35     -24.4950      2.00000
     36     -24.4827      2.00000
     37     -24.4748      2.00000
     38     -24.4163      2.00000
     39     -24.3965      2.00000
     40     -24.3558      2.00000
     41     -23.6982      2.00000
     42     -23.6944      2.00000
     43     -23.2613      2.00000
     44     -23.2601      2.00000
     45     -23.2390      2.00000
     46     -23.2369      2.00000
     47     -23.1485      2.00000
     48     -22.3355      2.00000
     49     -22.3325      2.00000
     50     -22.1612      2.00000
     51     -20.7090      2.00000
     52     -20.7046      2.00000
     53     -20.5650      2.00000
     54     -20.5638      2.00000
     55     -20.5427      2.00000
     56     -20.5427      2.00000
     57     -20.5052      2.00000
     58     -20.5048      2.00000
     59     -20.3645      2.00000
     60     -20.3638      2.00000
     61     -20.3093      2.00000
     62     -20.3088      2.00000
     63     -18.2419      2.00000
     64     -17.6152      2.00000
     65     -17.2663      2.00000
     66     -17.1932      2.00000
     67     -17.1268      2.00000
     68     -15.9532      2.00000
     69     -15.9099      2.00000
     70     -15.8961      2.00000
     71     -15.6068      2.00000
     72     -15.5983      2.00000
     73     -15.5852      2.00000
     74     -15.3516      2.00000
     75     -15.3378      2.00000
     76     -15.2404      2.00000
     77     -14.9791      2.00000
     78     -14.8458      2.00000
     79     -14.8183      2.00000
     80     -14.7979      2.00000
     81     -14.7555      2.00000
     82     -14.7076      2.00000
     83     -14.7051      2.00000
     84     -14.6406      2.00000
     85     -14.6016      2.00000
     86     -14.5932      2.00000
     87     -14.5543      2.00000
     88     -14.4798      2.00000
     89     -14.4076      2.00000
     90     -13.9990      2.00000
     91     -13.9884      2.00000
     92     -13.8148      2.00000
     93     -13.6779      2.00000
     94     -13.6434      2.00000
     95     -13.5923      2.00000
     96     -13.4483      2.00000
     97     -13.4417      2.00000
     98     -13.4394      2.00000
     99     -13.4300      2.00000
    100     -13.4057      2.00000
    101     -13.3765      2.00000
    102     -13.3671      2.00000
    103     -13.3419      2.00000
    104     -13.3333      2.00000
    105     -13.2026      2.00000
    106     -13.1454      2.00000
    107     -12.7675      2.00000
    108     -12.6683      2.00000
    109     -12.5934      2.00000
    110     -12.5225      2.00000
    111     -12.4843      2.00000
    112     -12.4028      2.00000
    113     -12.3580      2.00000
    114     -12.2913      2.00000
    115     -12.2307      2.00000
    116     -12.2176      2.00000
    117     -12.2043      2.00000
    118     -12.0654      2.00000
    119     -11.7402      2.00000
    120     -11.6653      2.00000
    121     -11.6229      2.00000
    122     -11.6150      2.00000
    123     -11.5840      2.00000
    124     -11.3657      2.00000
    125     -11.3441      2.00000
    126     -11.3207      2.00000
    127     -11.2977      2.00000
    128     -11.1747      2.00000
    129     -11.1523      2.00000
    130     -11.1337      2.00000
    131     -11.1129      2.00000
    132     -11.1031      2.00000
    133     -11.0344      2.00000
    134     -11.0076      2.00000
    135     -10.9513      2.00000
    136     -10.8519      2.00000
    137     -10.8213      2.00000
    138     -10.6272      2.00000
    139     -10.6227      2.00000
    140     -10.4754      2.00000
    141     -10.2106      2.00000
    142     -10.1940      2.00000
    143     -10.1876      2.00000
    144     -10.1633      2.00000
    145     -10.1494      2.00000
    146      -9.9970      2.00000
    147      -9.5767      2.00000
    148      -9.5741      2.00000
    149      -9.3725      2.00000
    150      -9.3705      2.00000
    151      -9.1869      2.00000
    152      -9.1525      2.00000
    153      -9.1234      2.00000
    154      -9.0749      2.00000
    155      -9.0619      2.00000
    156      -8.9624      2.00000
    157      -8.9590      2.00000
    158      -8.8664      2.00000
    159      -8.8226      2.00000
    160      -8.7818      2.00000
    161      -8.7751      2.00000
    162      -8.6355      2.00000
    163      -8.6139      2.00000
    164      -8.5918      2.00000
    165      -8.5124      2.00000
    166      -8.4987      2.00000
    167      -8.4801      2.00000
    168      -8.4525      2.00000
    169      -8.4242      2.00000
    170      -8.4110      2.00000
    171      -8.3805      2.00000
    172      -8.3289      2.00000
    173      -8.2892      2.00000
    174      -8.2715      2.00000
    175      -8.2340      2.00000
    176      -8.1837      2.00000
    177      -8.0963      2.00000
    178      -8.0850      2.00000
    179      -8.0787      2.00000
    180      -8.0128      2.00000
    181      -7.8717      2.00000
    182      -7.8498      2.00000
    183      -7.8379      2.00000
    184      -7.7622      2.00000
    185      -7.7513      2.00000
    186      -7.6488      2.00000
    187      -7.6331      2.00000
    188      -7.5687      2.00000
    189      -7.5118      2.00000
    190      -7.4984      2.00000
    191      -7.3741      2.00000
    192      -7.3708      2.00000
    193      -7.3670      2.00000
    194      -7.3389      2.00000
    195      -7.2734      2.00000
    196      -7.2538      2.00000
    197      -7.2128      2.00000
    198      -6.9702      2.00000
    199      -6.9544      2.00000
    200      -6.9318      2.00000
    201      -6.9196      2.00000
    202      -6.9139      2.00000
    203      -6.7451      2.00000
    204      -6.6846      2.00000
    205      -6.5866      2.00000
    206      -6.5435      2.00000
    207      -6.5182      2.00000
    208      -6.4699      2.00000
    209      -6.4555      2.00000
    210      -6.4087      2.00000
    211      -6.3838      2.00000
    212      -6.3720      2.00000
    213      -6.3126      2.00000
    214      -6.3039      2.00000
    215      -6.2401      2.00000
    216      -6.1457      2.00000
    217      -6.0861      2.00000
    218      -6.0731      2.00000
    219      -5.9614      2.00000
    220      -5.9300      2.00000
    221      -5.7867      2.00000
    222      -5.7426      2.00000
    223      -5.6885      2.00000
    224      -5.6676      2.00000
    225      -5.6676      2.00000
    226      -5.6108      2.00000
    227      -5.5529      2.00000
    228      -5.5041      2.00000
    229      -5.4500      2.00000
    230      -5.4294      2.00000
    231      -5.3932      2.00000
    232      -5.3144      2.00000
    233      -5.2701      2.00000
    234      -5.2465      2.00000
    235      -5.1967      2.00000
    236      -5.1543      2.00000
    237      -5.0511      2.00000
    238      -4.9097      2.00000
    239      -4.7873      2.00000
    240      -4.6959      2.00000
    241      -4.6627      2.00000
    242      -4.6350      2.00000
    243      -4.5937      2.00000
    244      -4.5687      2.00000
    245      -4.5457      2.00000
    246      -4.4592      2.00000
    247      -4.4077      2.00000
    248      -4.4039      2.00000
    249      -4.3133      2.00000
    250      -4.3009      2.00000
    251      -4.2180      2.00000
    252      -4.1893      2.00000
    253      -4.1827      2.00000
    254      -4.1427      2.00000
    255      -4.1110      2.00000
    256      -4.1060      2.00000
    257      -4.0445      2.00000
    258      -4.0246      2.00000
    259      -3.9756      2.00000
    260      -3.9254      2.00000
    261      -3.8984      2.00000
    262      -3.8867      2.00000
    263      -3.8438      2.00000
    264      -3.7114      2.00000
    265      -3.6949      2.00000
    266      -3.6942      2.00000
    267      -3.6523      2.00000
    268      -3.5538      2.00000
    269      -2.5978      2.00000
    270      -2.5954      2.00000
    271      -2.4711      2.00000
    272      -2.4660      2.00000
    273      -2.3990      2.00000
    274      -2.3974      2.00000
    275      -2.3218      2.00000
    276      -2.2692      1.99957
    277      -2.2359      1.99011
    278      -2.1954      1.84809
    279      -2.1939      1.83551
    280      -2.1618      1.37124
    281      -2.1592      1.31693
    282      -1.9946      0.00002
    283      -1.4508      0.00000
    284      -0.9060      0.00000
    285      -0.8183      0.00000
    286      -0.8156      0.00000
    287       0.3341      0.00000
    288       0.4036      0.00000
    289       0.5538      0.00000
    290       0.5617      0.00000
    291       0.6784      0.00000
    292       0.7535      0.00000
    293       0.7937      0.00000
    294       0.9126      0.00000
    295       1.0358      0.00000
    296       1.1199      0.00000
    297       1.3688      0.00000
    298       1.4145      0.00000
    299       1.5980      0.00000
    300       1.6725      0.00000
    301       1.7212      0.00000
    302       1.8780      0.00000
    303       1.8813      0.00000
    304       1.9054      0.00000
    305       1.9491      0.00000
    306       2.0159      0.00000
    307       2.0374      0.00000
    308       2.1104      0.00000
    309       2.1646      0.00000
    310       2.1881      0.00000
    311       2.3684      0.00000
    312       2.3830      0.00000
    313       2.4356      0.00000
    314       2.4407      0.00000
    315       2.4661      0.00000
    316       2.5481      0.00000
    317       2.5807      0.00000
    318       2.6473      0.00000
    319       2.6493      0.00000
    320       2.7421      0.00000
    321       2.7610      0.00000
    322       2.7803      0.00000
    323       2.7961      0.00000
    324       2.8271      0.00000
    325       2.8553      0.00000
    326       2.9415      0.00000
    327       2.9488      0.00000
    328       2.9966      0.00000
    329       3.0321      0.00000
    330       3.0334      0.00000
    331       3.0839      0.00000
    332       3.1350      0.00000
    333       3.1618      0.00000
    334       3.2694      0.00000
    335       3.3223      0.00000
    336       3.3320      0.00000
    337       3.3892      0.00000
    338       3.4025      0.00000
    339       3.4057      0.00000
    340       3.4860      0.00000
    341       3.5310      0.00000
    342       3.5419      0.00000
    343       3.5920      0.00000
    344       3.6657      0.00000
    345       3.6715      0.00000
    346       3.7031      0.00000
    347       3.7080      0.00000
    348       3.7669      0.00000
    349       3.7942      0.00000
    350       3.8223      0.00000
    351       3.8528      0.00000
    352       3.9036      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.677  -0.231   0.000  -0.004   0.000   0.000  -0.004   0.000
 -0.231  -1.907   0.000  -0.008   0.002   0.000  -0.008   0.002
  0.000   0.000 -17.206  -0.000   0.000 -16.943  -0.000   0.000
 -0.004  -0.008  -0.000 -17.217  -0.007  -0.000 -16.954  -0.006
  0.000   0.002   0.000  -0.007 -17.220   0.000  -0.006 -16.957
  0.000   0.000 -16.943  -0.000   0.000 -16.678  -0.000   0.000
 -0.004  -0.008  -0.000 -16.954  -0.006  -0.000 -16.688  -0.006
  0.000   0.002   0.000  -0.006 -16.957   0.000  -0.006 -16.691
  0.000   0.000   0.001   0.000   0.000   0.001   0.000   0.000
 -0.000  -0.000  -0.006  -0.000   0.000  -0.005  -0.000   0.000
 -0.002  -0.000  -0.000  -0.008  -0.001  -0.000  -0.008  -0.001
 -0.005  -0.001   0.000   0.001  -0.006   0.000   0.001  -0.006
 -0.006  -0.001  -0.000  -0.000   0.002  -0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.119   0.037   0.000   0.121  -0.038   0.000   0.000   0.001   0.004   0.004
 -0.003   0.269   0.000   0.319  -0.141   0.000  -0.246   0.116   0.000   0.000  -0.001  -0.023  -0.021
  0.000   0.000   4.391   0.000   0.000  -2.305   0.000   0.000  -0.061   0.111   0.000   0.000   0.000
 -0.119   0.319   0.000   3.490  -0.800   0.000  -1.538   0.710   0.000   0.000   0.062  -0.047  -0.055
  0.037  -0.141   0.000  -0.800   2.892   0.000   0.710  -0.989   0.000   0.000  -0.002   0.003   0.022
  0.000   0.000  -2.305   0.000   0.000   2.236   0.000   0.000   0.052  -0.090   0.000   0.000   0.000
  0.121  -0.246   0.000  -1.538   0.710   0.000   1.595  -0.623   0.000   0.000  -0.041   0.040   0.049
 -0.038   0.116   0.000   0.710  -0.989   0.000  -0.623   1.094   0.000   0.000   0.003   0.007  -0.023
  0.000   0.000  -0.061   0.000   0.000   0.052   0.000   0.000   0.009  -0.005   0.000   0.000   0.000
  0.000   0.000   0.111   0.000   0.000  -0.090   0.000   0.000  -0.005   0.017   0.000   0.000   0.000
  0.001  -0.001   0.000   0.062  -0.002   0.000  -0.041   0.003   0.000   0.000   0.003  -0.002  -0.000
  0.004  -0.023   0.000  -0.047   0.003   0.000   0.040   0.007   0.000   0.000  -0.002   0.005   0.001
  0.004  -0.021   0.000  -0.055   0.022   0.000   0.049  -0.023   0.000   0.000  -0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194421
  Edisp (eV):   -8.90369

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  102111.32179101074.63395************    -0.00000    -0.00000   187.92614
  Hartree111186.13886110637.77904-99429.43845    -0.00000    -0.00000   230.65015
  E(xc)   -2502.05797 -2504.90940 -2502.48313    -0.00000     0.00000     0.94364
  Local  ************************204683.23911    -0.00000     0.00000  -410.58538
  n-local  -663.35085  -670.93575  -677.55793     0.00000    -0.00000    -9.08996
  augment   147.48825   159.92178   161.07288     0.00000    -0.00000    -1.13425
  Kinetic 10110.29867 10303.06289 10275.26542    -0.00000     0.00000    -3.44044
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.15942    -9.42954    -7.07021    -0.00000     0.00000    -0.00594
  -------------------------------------------------------------------------------------
  Total       5.34900     8.93992     3.50753     0.00000     0.00000    -4.73605
  in kB       2.32597     3.88746     1.52522     0.00000     0.00000    -2.05944
  external pressure =        2.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.147E+03 -.231E-11 0.774E+03   -.146E+03 -.493E-12 -.777E+03   -.994E+00 0.000E+00 0.304E+01   -.179E+00 -.907E-12 0.271E+00
   -.117E+03 0.176E-11 -.392E+01   0.117E+03 -.179E-11 0.433E+00   0.257E+00 0.000E+00 0.321E+01   -.156E-02 -.358E-12 0.621E-01
   0.539E+02 -.760E+02 0.103E+03   -.541E+02 0.752E+02 -.106E+03   0.211E+00 0.702E+00 0.378E+01   -.153E-01 0.926E-01 -.183E-01
   0.539E+02 0.760E+02 0.103E+03   -.541E+02 -.752E+02 -.106E+03   0.211E+00 -.702E+00 0.378E+01   -.153E-01 -.926E-01 -.183E-01
   -.868E+02 0.878E-12 0.453E+02   0.876E+02 -.280E-11 -.477E+02   -.709E+00 0.000E+00 0.226E+01   -.897E-03 -.486E-12 0.639E-01
   0.901E+02 0.108E-11 0.764E+03   -.900E+02 -.689E-11 -.768E+03   -.418E+00 0.000E+00 0.431E+01   0.153E+00 -.630E-13 -.191E+00
   -.642E+02 -.976E+02 0.746E+03   0.642E+02 0.977E+02 -.750E+03   -.208E+00 0.237E+00 0.394E+01   0.287E+00 -.182E+00 0.984E-01
   -.642E+02 0.976E+02 0.746E+03   0.642E+02 -.977E+02 -.750E+03   -.208E+00 -.237E+00 0.394E+01   0.287E+00 0.182E+00 0.984E-01
   0.625E+01 -.341E+00 0.935E+02   -.615E+01 -.140E+00 -.952E+02   -.787E-01 0.261E+00 0.157E+01   -.726E-02 0.285E-01 0.526E-01
   0.625E+01 0.341E+00 0.935E+02   -.615E+01 0.140E+00 -.952E+02   -.787E-01 -.261E+00 0.157E+01   -.726E-02 -.285E-01 0.526E-01
   0.625E+01 0.143E+02 -.238E+03   -.598E+01 -.137E+02 0.237E+03   -.507E+00 -.601E+00 0.931E+00   -.351E-02 0.234E-01 0.943E-02
   0.625E+01 -.143E+02 -.238E+03   -.598E+01 0.137E+02 0.237E+03   -.507E+00 0.601E+00 0.931E+00   -.351E-02 -.234E-01 0.943E-02
   0.130E+02 -.398E-14 -.263E+03   -.138E+02 -.120E-11 0.261E+03   0.585E+00 0.000E+00 0.178E+01   -.106E-01 -.250E-13 0.292E-01
   0.265E+02 0.682E-13 -.285E+03   -.266E+02 -.251E-12 0.284E+03   0.386E+00 0.000E+00 0.163E+01   0.607E-02 -.667E-13 0.517E-04
   0.246E+01 -.214E+02 -.218E+03   -.312E+01 0.198E+02 0.218E+03   0.731E+00 0.164E+01 0.551E+00   0.282E-02 0.273E-01 0.179E-01
   0.246E+01 0.214E+02 -.218E+03   -.312E+01 -.198E+02 0.218E+03   0.731E+00 -.164E+01 0.551E+00   0.282E-02 -.273E-01 0.179E-01
   0.179E+02 -.107E-01 -.396E+03   -.152E+02 -.422E+00 0.389E+03   -.266E+01 0.454E+00 0.751E+01   -.169E-01 0.619E-01 0.637E-01
   0.179E+02 0.107E-01 -.396E+03   -.152E+02 0.422E+00 0.389E+03   -.266E+01 -.454E+00 0.751E+01   -.169E-01 -.619E-01 0.637E-01
   0.832E+01 0.370E-01 -.414E+03   -.580E+01 0.108E+01 0.407E+03   -.267E+01 -.108E+01 0.654E+01   0.144E-01 0.532E-01 0.180E-01
   0.832E+01 -.370E-01 -.414E+03   -.580E+01 -.108E+01 0.407E+03   -.267E+01 0.108E+01 0.654E+01   0.144E-01 -.532E-01 0.180E-01
   0.172E+02 0.808E+01 0.777E+03   -.171E+02 -.901E+01 -.782E+03   0.109E+00 0.857E+00 0.459E+01   -.287E-01 -.270E-01 0.202E+00
   0.172E+02 -.808E+01 0.777E+03   -.171E+02 0.901E+01 -.782E+03   0.109E+00 -.857E+00 0.459E+01   -.287E-01 0.270E-01 0.202E+00
   -.126E+02 0.151E+02 0.756E+03   0.107E+02 -.153E+02 -.759E+03   0.197E+01 0.358E+00 0.288E+01   -.202E-02 -.103E+00 -.173E+00
   -.126E+02 -.151E+02 0.756E+03   0.107E+02 0.153E+02 -.759E+03   0.197E+01 -.358E+00 0.288E+01   -.202E-02 0.103E+00 -.173E+00
   0.830E+02 -.874E-12 0.230E+02   -.831E+02 -.159E-11 -.237E+02   0.336E-01 0.000E+00 0.677E+00   0.160E-01 -.222E-12 0.702E-01
   -.463E+02 0.128E-11 -.571E+03   0.465E+02 -.212E-11 0.571E+03   -.233E+00 0.000E+00 0.754E+00   -.955E-02 -.152E-12 0.279E-01
   -.510E+02 -.106E+03 -.213E+03   0.513E+02 0.106E+03 0.212E+03   -.272E+00 0.336E-01 0.819E+00   0.188E-01 0.466E-01 0.439E-01
   -.510E+02 0.106E+03 -.213E+03   0.513E+02 -.106E+03 0.212E+03   -.272E+00 -.336E-01 0.819E+00   0.188E-01 -.466E-01 0.439E-01
   -.652E+01 -.396E-13 0.321E+03   0.766E+01 -.596E-12 -.323E+03   -.841E+00 0.000E+00 0.234E+01   -.476E-01 -.340E-12 -.715E-02
   0.471E+02 -.460E-12 0.759E+03   -.478E+02 -.431E-11 -.760E+03   0.738E+00 0.000E+00 0.176E+01   0.410E-01 -.712E-13 0.168E-01
   0.463E+00 -.931E+02 0.470E+03   -.912E+00 0.931E+02 -.471E+03   0.594E+00 0.344E+00 0.142E+01   -.606E-01 -.917E-01 0.449E-01
   0.463E+00 0.931E+02 0.470E+03   -.912E+00 -.931E+02 -.471E+03   0.594E+00 -.344E+00 0.142E+01   -.606E-01 0.917E-01 0.449E-01
   -.517E+02 -.217E+03 -.738E+03   0.541E+02 0.247E+03 0.762E+03   -.254E+01 -.303E+02 -.238E+02   0.191E-01 0.753E-01 0.336E-01
   -.517E+02 0.217E+03 -.738E+03   0.541E+02 -.247E+03 0.762E+03   -.254E+01 0.303E+02 -.238E+02   0.191E-01 -.753E-01 0.336E-01
   -.414E+02 0.241E+03 -.664E+03   0.428E+02 -.276E+03 0.681E+03   -.149E+01 0.343E+02 -.177E+02   -.194E-01 0.685E-01 0.441E-01
   -.414E+02 -.241E+03 -.664E+03   0.428E+02 0.276E+03 0.681E+03   -.149E+01 -.343E+02 -.177E+02   -.194E-01 -.685E-01 0.441E-01
   0.255E+03 -.360E+02 -.357E+03   -.294E+03 0.436E+02 0.345E+03   0.393E+02 -.780E+01 0.122E+02   -.830E-02 0.648E-01 0.617E-01
   0.255E+03 0.360E+02 -.357E+03   -.294E+03 -.436E+02 0.345E+03   0.393E+02 0.780E+01 0.122E+02   -.830E-02 -.648E-01 0.617E-01
   -.653E+02 -.172E+03 -.672E+03   0.813E+02 0.196E+03 0.689E+03   -.161E+02 -.243E+02 -.173E+02   -.331E-01 0.541E-01 0.933E-01
   -.653E+02 0.172E+03 -.672E+03   0.813E+02 -.196E+03 0.689E+03   -.161E+02 0.243E+02 -.173E+02   -.331E-01 -.541E-01 0.933E-01
   -.702E+02 0.183E+03 -.625E+03   0.862E+02 -.215E+03 0.638E+03   -.163E+02 0.315E+02 -.131E+02   0.226E-01 0.353E-01 0.154E-02
   -.702E+02 -.183E+03 -.625E+03   0.862E+02 0.215E+03 0.638E+03   -.163E+02 -.315E+02 -.131E+02   0.226E-01 -.353E-01 0.154E-02
   0.244E+03 0.238E+02 -.430E+03   -.282E+03 -.297E+02 0.423E+03   0.388E+02 0.565E+01 0.711E+01   -.147E-03 0.528E-01 0.124E-01
   0.244E+03 -.238E+02 -.430E+03   -.282E+03 0.297E+02 0.423E+03   0.388E+02 -.565E+01 0.711E+01   -.147E-03 -.528E-01 0.124E-01
   -.108E+03 -.335E+02 0.818E+02   0.132E+03 0.353E+02 -.130E+03   -.238E+02 -.177E+01 0.483E+02   -.768E-02 0.523E-01 0.606E-01
   -.108E+03 0.335E+02 0.818E+02   0.132E+03 -.353E+02 -.130E+03   -.238E+02 0.177E+01 0.483E+02   -.768E-02 -.523E-01 0.606E-01
   -.825E+02 -.223E+01 0.949E+02   0.101E+03 0.535E+01 -.145E+03   -.181E+02 -.328E+01 0.503E+02   0.133E-01 0.511E-01 0.281E-01
   -.825E+02 0.223E+01 0.949E+02   0.101E+03 -.535E+01 -.145E+03   -.181E+02 0.328E+01 0.503E+02   0.133E-01 -.511E-01 0.281E-01
   0.715E+02 -.740E-12 -.630E+03   -.475E+02 -.117E-11 0.646E+03   -.239E+02 0.000E+00 -.159E+02   -.327E-01 -.152E-12 -.290E-01
   0.742E+01 0.898E+02 -.132E+02   -.697E+01 -.517E+02 0.128E+02   -.458E+00 -.384E+02 0.197E+00   -.238E-01 0.516E-01 0.675E-01
   0.742E+01 -.898E+02 -.132E+02   -.697E+01 0.517E+02 0.128E+02   -.458E+00 0.384E+02 0.197E+00   -.238E-01 -.516E-01 0.675E-01
   -.950E+02 -.409E+02 -.816E+03   0.113E+03 0.245E+02 0.844E+03   -.182E+02 0.166E+02 -.271E+02   -.702E-02 0.837E-01 0.509E-01
   -.950E+02 0.409E+02 -.816E+03   0.113E+03 -.245E+02 0.844E+03   -.182E+02 -.166E+02 -.271E+02   -.702E-02 -.837E-01 0.509E-01
   -.809E+02 0.136E+02 -.766E+03   0.851E+02 0.116E+02 0.791E+03   -.411E+01 -.254E+02 -.249E+02   -.161E-02 0.635E-01 0.290E-01
   -.809E+02 -.136E+02 -.766E+03   0.851E+02 -.116E+02 0.791E+03   -.411E+01 0.254E+02 -.249E+02   -.161E-02 -.635E-01 0.290E-01
   0.211E+02 0.514E+02 0.566E+02   -.456E+02 -.342E+02 -.783E+02   0.243E+02 -.172E+02 0.213E+02   0.234E-01 0.448E-01 0.746E-01
   0.211E+02 -.514E+02 0.566E+02   -.456E+02 0.342E+02 -.783E+02   0.243E+02 0.172E+02 0.213E+02   0.234E-01 -.448E-01 0.746E-01
   -.783E+01 -.155E-11 0.604E+03   -.220E+02 -.802E-12 -.640E+03   0.295E+02 0.000E+00 0.361E+02   0.920E-01 -.363E-12 0.814E-01
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 -----------------------------------------------------------------------------------------------
   0.322E+00 0.587E-10 -.331E+03   -.412E-12 0.662E-12 -.654E-11   -.324E+00 0.000E+00 0.327E+03   0.668E-02 0.358E-11 0.353E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.77068      8.02780      1.83624        -0.161488      0.000000      0.087965
      5.00139      8.02780      5.36808        -0.088197      0.000000     -0.076896
      5.36058     12.96332      4.53838         0.061737     -0.015725     -0.038106
      5.36058      3.09228      4.53838         0.061737      0.015725     -0.038106
      0.42791      0.00000      5.17946         0.028049      0.000000     -0.009021
      3.66019      0.00000      1.96547        -0.212345      0.000000      0.008232
      2.70607      5.19720      2.19237         0.050144      0.135902      0.056474
      2.70607     10.85840      2.19237         0.050144     -0.135902      0.056474
      9.08370     11.86132      3.46861         0.021871     -0.161830      0.009696
      9.08370      4.19428      3.46861         0.021871      0.161830      0.009696
      1.11009     11.72270      8.52875        -0.235540      0.018321      0.051941
      1.11009      4.33290      8.52875        -0.235540     -0.018321      0.051941
      8.22766      0.00000      8.89842        -0.249773      0.000000     -0.097792
      3.27886      8.02780      8.93995         0.221170      0.000000      0.126805
      6.02392     12.48321      8.39603         0.073699      0.059501     -0.025301
      6.02392      3.57239      8.39603         0.073699     -0.059501     -0.025301
      8.53130     13.38238      7.08365         0.046941      0.125104      0.213761
      8.53130      2.67322      7.08365         0.046941     -0.125104      0.213761
      3.73353     10.77756      7.25103        -0.148008      0.042181      0.008591
      3.73353      5.27804      7.25103        -0.148008     -0.042181      0.008591
      9.35119      5.32729      0.78155         0.177816     -0.098763     -0.193679
      9.35119     10.72831      0.78155         0.177816      0.098763     -0.193679
      4.68998      2.90320      0.99591         0.123644      0.048733      0.233969
      4.68998     13.15240      0.99591         0.123644     -0.048733      0.233969
      1.68241      8.02780      5.18918         0.053040      0.000000      0.134843
      7.96312      8.02780      7.90864        -0.089306      0.000000      0.110066
      2.77401     14.10994      6.18460         0.040388      0.065329     -0.058769
      2.77401      1.94566      6.18460         0.040388     -0.065329     -0.058769
      6.80386      0.00000      4.13403         0.235537      0.000000     -0.319630
      0.50352      0.00000      2.24931         0.010056      0.000000      0.148359
      5.64586      6.05513      3.21454         0.090078      0.103301      0.064597
      5.64586     10.00047      3.21454         0.090078     -0.103301      0.064597
      4.20774     11.89997      8.13672        -0.100169      0.096114      0.207833
      4.20774      4.15563      8.13672        -0.100169     -0.096114      0.207833
      8.90246     12.13822      7.86570        -0.092824      0.070001      0.016823
      8.90246      3.91738      7.86570        -0.092824     -0.070001      0.016823
      7.02903     13.43513      7.01990         0.180329     -0.076805      0.341993
      7.02903      2.62047      7.01990         0.180329      0.076805      0.341993
      8.99394     14.55154      7.96148        -0.189400     -0.208175     -0.145144
      8.99394      1.50406      7.96148        -0.189400      0.208175     -0.145144
      4.20237      9.49019      7.90011        -0.166134      0.099844      0.005220
      4.20237      6.56541      7.90011        -0.166134     -0.099844      0.005220
      2.23371     10.81206      7.29675         0.373572     -0.216113     -0.005740
      2.23371      5.24354      7.29675         0.373572      0.216113     -0.005740
      9.16024     13.45842      5.79945        -0.098081      0.028756     -0.107090
      9.16024      2.59718      5.79945        -0.098081     -0.028756     -0.107090
      4.24384     10.88064      5.90895        -0.043905     -0.134677      0.043462
      4.24384      5.17496      5.90895        -0.043905      0.134677      0.043462
      1.48114      8.02780      8.12473         0.131319      0.000000     -0.157380
      7.72807     10.97001      5.00445        -0.042257     -0.095740     -0.072280
      7.72807      5.08559      5.00445        -0.042257      0.095740     -0.072280
      1.83877     13.54233      8.85634        -0.059460      0.317901      0.064614
      1.83877      2.51327      8.85634        -0.059460     -0.317901      0.064614
      6.61967     10.63700      8.80434         0.063329     -0.196397     -0.168753
      6.61967      5.41860      8.80434         0.063329      0.196397     -0.168753
      0.86939     10.94768      4.83724        -0.154347      0.051180     -0.290687
      0.86939      5.10792      4.83724        -0.154347     -0.051180     -0.290687
      2.94624      8.02780      2.29775        -0.222893      0.000000      0.014792
      4.17716      4.13268      0.36090         0.300751     -0.196430      0.053735
      4.17716     11.92292      0.36090         0.300751      0.196430      0.053735
      8.84954      3.92698      0.80022         0.202003      0.428448      0.021116
      8.84954     12.12862      0.80022         0.202003     -0.428448      0.021116
      1.11139      5.39591      0.21394        -0.414015     -0.078999     -0.151069
      1.11139     10.65969      0.21394        -0.414015      0.078999     -0.151069
      8.44362      6.27746      0.12433         0.111592     -0.442872      0.007506
      8.44362      9.77814      0.12433         0.111592      0.442872      0.007506
      4.33422      1.71006      0.21037         0.119128      0.077940     -0.272464
      4.33422     14.34554      0.21037         0.119128     -0.077940     -0.272464
      6.18990      2.97172      1.13440        -0.182855      0.011002     -0.280172
      6.18990     13.08388      1.13440        -0.182855     -0.011002     -0.280172
      9.47487      5.73517      2.29019        -0.219234     -0.024565      0.201933
      9.47487     10.32043      2.29019        -0.219234      0.024565      0.201933
      4.11175      2.75140      2.39794        -0.150587      0.018816     -0.004854
      4.11175     13.30420      2.39794        -0.150587     -0.018816     -0.004854
      5.08958      8.02780     10.08209         0.006650      0.000000     -0.089181
      6.32520      0.00000      8.99258         0.196622      0.000000      0.328552
      0.22978      0.00000     10.25603        -0.575986      0.000000      0.365700
      0.99465      2.80636      3.31379        -0.031819      0.258924      0.089964
      0.99465     13.24924      3.31379        -0.031819     -0.258924      0.089964
      5.87128     13.29547     10.26151         0.121739      0.071092     -0.053987
      5.87128      2.76013     10.26151         0.121739     -0.071092     -0.053987
      0.78513     10.66986     10.19496         0.025500      0.169630     -0.034354
      0.78513      5.38574     10.19496         0.025500     -0.169630     -0.034354
      7.61081      2.88348      3.15440         0.165419     -0.081542      0.151235
      7.61081     13.17212      3.15440         0.165419      0.081542      0.151235
      5.30673      0.00000      6.42749         0.126358      0.000000      0.225797
      1.48184      8.02780      7.10353         0.089969      0.000000     -0.080040
      0.52986      8.02780      8.36370        -0.289247      0.000000      0.111849
      7.00125     10.49988      4.45236         0.011443      0.103520     -0.044050
      7.00125      5.55572      4.45236         0.011443     -0.103520     -0.044050
      8.19795     10.27923      5.50550         0.040443      0.038356     -0.118368
      8.19795      5.77637      5.50550         0.040443     -0.038356     -0.118368
      2.34621     13.76138      7.96925        -0.023230      0.011355     -0.013927
      2.34621      2.29422      7.96925        -0.023230     -0.011355     -0.013927
      1.05052     14.13637      8.76800         0.046361     -0.165645     -0.057151
      1.05052      1.91923      8.76800         0.046361      0.165645     -0.057151
      7.35024     10.19235      8.30578        -0.012327     -0.110787      0.169201
      7.35024      5.86325      8.30578        -0.012327      0.110787      0.169201
      5.84806     10.02962      8.65499         0.012530      0.043903      0.047294
      5.84806      6.02598      8.65499         0.012530     -0.043903      0.047294
      1.01124      9.96826      4.81958         0.134465      0.004791     -0.002059
      1.01124      6.08734      4.81958         0.134465     -0.004791     -0.002059
      1.48163     11.29790      5.50113         0.111560      0.019735      0.137702
      1.48163      4.75770      5.50113         0.111560     -0.019735      0.137702
      2.70851      8.02780      3.24831         0.017962      0.000000     -0.091328
      3.91729      8.02780      2.26540         0.301455      0.000000      0.053270
      5.13772      8.02780     11.05298         0.084410      0.000000      0.037979
      6.00093      8.02780      9.69838        -0.041718      0.000000      0.104046
      5.68237      0.00000      7.35253        -0.283329      0.000000      0.028450
      0.21620      0.00000     11.23818         0.099806      0.000000     -0.281827
      5.50362      0.00000      9.51086         0.221264      0.000000     -0.086143
      1.15838      0.00000      9.95963         0.301677      0.000000      0.047042
      1.66498      2.66173      4.00459         0.106725      0.037301      0.036037
      1.66498     13.39387      4.00459         0.106725     -0.037301      0.036037
      0.93153      1.95613      2.80419        -0.117603     -0.238980     -0.276592
      0.93153     14.09947      2.80419        -0.117603      0.238980     -0.276592
      4.98331     13.28302     10.66892        -0.011682     -0.011076      0.051739
      4.98331      2.77258     10.66892        -0.011682      0.011076      0.051739
      6.29154     14.15672     10.49649        -0.179461     -0.057203     -0.219403
      6.29154      1.89888     10.49649        -0.179461      0.057203     -0.219403
      9.49002     10.45123     10.50749        -0.190027     -0.058702      0.053901
      9.49002      5.60437     10.50749        -0.190027      0.058702      0.053901
      1.36411      9.89864     10.44350         0.176024     -0.250357      0.016039
      1.36411      6.15696     10.44350         0.176024      0.250357      0.016039
      7.91744      1.95817      3.17968        -0.021576      0.058264     -0.156417
      7.91744     14.09743      3.17968        -0.021576     -0.058264     -0.156417
      7.02408      2.95628      2.26703        -0.006362      0.016263     -0.101093
      7.02408     13.09932      2.26703        -0.006362     -0.016263     -0.101093
      6.06686      0.00000      5.33275        -0.231369      0.000000      0.261149
      4.32259      0.00000      6.38188         0.123648      0.000000      0.164602
 -----------------------------------------------------------------------------------
    total drift:                                0.005313      0.000000      0.018958


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -663.2195860782 eV

  energy  without entropy=     -663.1524065926  energy(sigma->0) =     -663.18599634
 
 d Force = 0.6057019E-01[ 0.299E-02, 0.118E+00]  d Energy = 0.6367529E-01-0.311E-02
 d Force = 0.4243901E+03[ 0.427E+03, 0.422E+03]  d Ewald  = 0.4243938E+03-0.370E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1728414E-02  (-0.6314739E+01)
 number of electron     559.9999961 magnetization 
 augmentation part       34.5876924 magnetization 

  free energy =  -0.654318104092E+03  energy without entropy=  -0.654253456486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8241583E+00  (-0.8615664E+00)
 number of electron     559.9999956 magnetization 
 augmentation part       34.1047067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1400
  0.1400

  free energy =  -0.655142262355E+03  energy without entropy=  -0.655127616710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.6680620E+00  (-0.6856355E+00)
 number of electron     559.9999960 magnetization 
 augmentation part       34.7047469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3267
  0.5365  0.1169

  free energy =  -0.654474200367E+03  energy without entropy=  -0.654430377764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1396229E+00  (-0.2944001E+00)
 number of electron     559.9999964 magnetization 
 augmentation part       34.3158844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3753
  0.9129  0.1065  0.1065

  free energy =  -0.654613823299E+03  energy without entropy=  -0.654563795662E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1455358E+00  (-0.2037890E+00)
 number of electron     559.9999959 magnetization 
 augmentation part       34.5317134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4461
  0.7912  0.7912  0.1011  0.1011

  free energy =  -0.654468287548E+03  energy without entropy=  -0.654413866544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2045320E-01  (-0.2088851E-01)
 number of electron     559.9999960 magnetization 
 augmentation part       34.6111975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6999
  1.9953  0.9501  0.3516  0.1012  0.1012

  free energy =  -0.654447834343E+03  energy without entropy=  -0.654388000946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4487256E-02  (-0.8904803E-02)
 number of electron     559.9999960 magnetization 
 augmentation part       34.4997941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7608
  2.2489  0.9849  0.7878  0.3406  0.1012  0.1012

  free energy =  -0.654443347088E+03  energy without entropy=  -0.654375120156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1898938E-02  (-0.1256957E-02)
 number of electron     559.9999960 magnetization 
 augmentation part       34.5393038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  2.3035  0.9510  0.9510  0.6511  0.1012  0.1012  0.3290

  free energy =  -0.654441448150E+03  energy without entropy=  -0.654371572939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.4391186E-03  (-0.1349067E-03)
 number of electron     559.9999960 magnetization 
 augmentation part       34.5393038 magnetization 

  free energy =  -0.654441009031E+03  energy without entropy=  -0.654372850762E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0778       2 -39.2896       3 -38.4174       4 -38.4174       5 -39.3280
       6 -37.3456       7 -37.0998       8 -37.0998       9 -42.3074      10 -42.3074
      11 -45.0943      12 -45.0943      13 -45.2207      14 -44.8137      15 -45.3097
      16 -45.3097      17-100.4403      18-100.4403      19-100.2365      20-100.2365
      21 -96.2447      22 -96.2447      23 -96.2023      24 -96.2023      25 -97.5956
      26 -98.1731      27 -97.5108      28 -97.5108      29 -98.1815      30 -96.0103
      31 -96.0470      32 -96.0470      33 -79.9824      34 -79.9824      35 -80.2112
      36 -80.2112      37 -80.2338      38 -80.2338      39 -80.3177      40 -80.3177
      41 -80.0417      42 -80.0417      43 -80.0898      44 -80.0898      45 -79.5365
      46 -79.5365      47 -79.3552      48 -79.3552      49 -79.9449      50 -78.6892
      51 -78.6892      52 -80.4949      53 -80.4949      54 -80.8837      55 -80.8837
      56 -78.9431      57 -78.9431      58 -77.3766      59 -75.9376      60 -75.9376
      61 -76.1052      62 -76.1052      63 -76.0310      64 -76.0310      65 -76.0406
      66 -76.0406      67 -75.8852      68 -75.8852      69 -76.2791      70 -76.2791
      71 -76.2737      72 -76.2737      73 -75.9542      74 -75.9542      75 -81.1910
      76 -79.3246      77 -82.2925      78 -78.5855      79 -78.5855      80 -82.1013
      81 -82.1013      82 -81.6668      83 -81.6668      84 -77.6911      85 -77.6911
      86 -79.8081      87 -42.5858      88 -43.4388      89 -41.3578      90 -41.3578
      91 -42.8569      92 -42.8569      93 -42.8310      94 -42.8310      95 -44.2832
      96 -44.2832      97 -44.1138      98 -44.1138      99 -44.2241     100 -44.2241
     101 -42.2908     102 -42.2908     103 -42.9152     104 -42.9152     105 -41.4355
     106 -41.2657     107 -44.9568     108 -44.6094     109 -43.1194     110 -45.9170
     111 -44.0680     112 -45.7998     113 -42.5325     114 -42.5325     115 -41.5489
     116 -41.5489     117 -45.7340     118 -45.7340     119 -45.5179     120 -45.5179
     121 -45.3359     122 -45.3359     123 -44.6098     124 -44.6098     125 -41.8609
     126 -41.8609     127 -39.6667     128 -39.6667     129 -41.2521     130 -43.1518
 
 
 
 E-fermi :  -2.1299     XC(G=0):  -4.2116     alpha+bet : -3.1975

 Fermi energy:        -2.1298746477

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0602      2.00000
      2     -32.0167      2.00000
      3     -31.1682      2.00000
      4     -31.1682      2.00000
      5     -30.0971      2.00000
      6     -29.8561      2.00000
      7     -29.8555      2.00000
      8     -29.8248      2.00000
      9     -28.8060      2.00000
     10     -28.8006      2.00000
     11     -28.6858      2.00000
     12     -28.6803      2.00000
     13     -26.8297      2.00000
     14     -26.6622      2.00000
     15     -26.6592      2.00000
     16     -26.1791      2.00000
     17     -26.1779      2.00000
     18     -25.7653      2.00000
     19     -25.5170      2.00000
     20     -25.5001      2.00000
     21     -25.1371      2.00000
     22     -25.1358      2.00000
     23     -24.7650      2.00000
     24     -24.7620      2.00000
     25     -24.7544      2.00000
     26     -24.7521      2.00000
     27     -24.6500      2.00000
     28     -24.6406      2.00000
     29     -24.6378      2.00000
     30     -24.6327      2.00000
     31     -24.6233      2.00000
     32     -24.6141      2.00000
     33     -24.5775      2.00000
     34     -24.5306      2.00000
     35     -24.4976      2.00000
     36     -24.4534      2.00000
     37     -24.4445      2.00000
     38     -24.3861      2.00000
     39     -24.3844      2.00000
     40     -24.3835      2.00000
     41     -23.6581      2.00000
     42     -23.6543      2.00000
     43     -23.2585      2.00000
     44     -23.2580      2.00000
     45     -23.1961      2.00000
     46     -23.1931      2.00000
     47     -23.1870      2.00000
     48     -22.2945      2.00000
     49     -22.2916      2.00000
     50     -22.1337      2.00000
     51     -20.7295      2.00000
     52     -20.7266      2.00000
     53     -20.6133      2.00000
     54     -20.6120      2.00000
     55     -20.5386      2.00000
     56     -20.5383      2.00000
     57     -20.4802      2.00000
     58     -20.4776      2.00000
     59     -20.3691      2.00000
     60     -20.3690      2.00000
     61     -20.3141      2.00000
     62     -20.3122      2.00000
     63     -18.2263      2.00000
     64     -17.6438      2.00000
     65     -17.2550      2.00000
     66     -17.1765      2.00000
     67     -17.1116      2.00000
     68     -15.9363      2.00000
     69     -15.9078      2.00000
     70     -15.8777      2.00000
     71     -15.5951      2.00000
     72     -15.5801      2.00000
     73     -15.5771      2.00000
     74     -15.3327      2.00000
     75     -15.3183      2.00000
     76     -15.2417      2.00000
     77     -14.9882      2.00000
     78     -14.8272      2.00000
     79     -14.8186      2.00000
     80     -14.7691      2.00000
     81     -14.7440      2.00000
     82     -14.6910      2.00000
     83     -14.6888      2.00000
     84     -14.6233      2.00000
     85     -14.5990      2.00000
     86     -14.5883      2.00000
     87     -14.5737      2.00000
     88     -14.4806      2.00000
     89     -14.3870      2.00000
     90     -14.0126      2.00000
     91     -14.0018      2.00000
     92     -13.7999      2.00000
     93     -13.6650      2.00000
     94     -13.6276      2.00000
     95     -13.5786      2.00000
     96     -13.4290      2.00000
     97     -13.4251      2.00000
     98     -13.4189      2.00000
     99     -13.4136      2.00000
    100     -13.3858      2.00000
    101     -13.3620      2.00000
    102     -13.3428      2.00000
    103     -13.3418      2.00000
    104     -13.3084      2.00000
    105     -13.2151      2.00000
    106     -13.1567      2.00000
    107     -12.7869      2.00000
    108     -12.7039      2.00000
    109     -12.6140      2.00000
    110     -12.5608      2.00000
    111     -12.4289      2.00000
    112     -12.3969      2.00000
    113     -12.3944      2.00000
    114     -12.3586      2.00000
    115     -12.2294      2.00000
    116     -12.1323      2.00000
    117     -12.1165      2.00000
    118     -12.0820      2.00000
    119     -11.6840      2.00000
    120     -11.6601      2.00000
    121     -11.6172      2.00000
    122     -11.5782      2.00000
    123     -11.5604      2.00000
    124     -11.3488      2.00000
    125     -11.3184      2.00000
    126     -11.3010      2.00000
    127     -11.2807      2.00000
    128     -11.1952      2.00000
    129     -11.1790      2.00000
    130     -11.1346      2.00000
    131     -11.1039      2.00000
    132     -11.0736      2.00000
    133     -11.0596      2.00000
    134     -11.0021      2.00000
    135     -10.9286      2.00000
    136     -10.8275      2.00000
    137     -10.7859      2.00000
    138     -10.5866      2.00000
    139     -10.5831      2.00000
    140     -10.4573      2.00000
    141     -10.1671      2.00000
    142     -10.1601      2.00000
    143     -10.1560      2.00000
    144     -10.1531      2.00000
    145     -10.1432      2.00000
    146      -9.9479      2.00000
    147      -9.5509      2.00000
    148      -9.5490      2.00000
    149      -9.4571      2.00000
    150      -9.4487      2.00000
    151      -9.1880      2.00000
    152      -9.0991      2.00000
    153      -9.0888      2.00000
    154      -9.0209      2.00000
    155      -8.9597      2.00000
    156      -8.9533      2.00000
    157      -8.9230      2.00000
    158      -8.9040      2.00000
    159      -8.8750      2.00000
    160      -8.8162      2.00000
    161      -8.7546      2.00000
    162      -8.6822      2.00000
    163      -8.6221      2.00000
    164      -8.5336      2.00000
    165      -8.5191      2.00000
    166      -8.5045      2.00000
    167      -8.4658      2.00000
    168      -8.4087      2.00000
    169      -8.3797      2.00000
    170      -8.3650      2.00000
    171      -8.3424      2.00000
    172      -8.3416      2.00000
    173      -8.2941      2.00000
    174      -8.2710      2.00000
    175      -8.2349      2.00000
    176      -8.1669      2.00000
    177      -8.1008      2.00000
    178      -8.0822      2.00000
    179      -8.0704      2.00000
    180      -8.0055      2.00000
    181      -7.8884      2.00000
    182      -7.8519      2.00000
    183      -7.8401      2.00000
    184      -7.7964      2.00000
    185      -7.7052      2.00000
    186      -7.6193      2.00000
    187      -7.6055      2.00000
    188      -7.5496      2.00000
    189      -7.4964      2.00000
    190      -7.4870      2.00000
    191      -7.3651      2.00000
    192      -7.3479      2.00000
    193      -7.3474      2.00000
    194      -7.3242      2.00000
    195      -7.2812      2.00000
    196      -7.2581      2.00000
    197      -7.2220      2.00000
    198      -6.9831      2.00000
    199      -6.9361      2.00000
    200      -6.8953      2.00000
    201      -6.8707      2.00000
    202      -6.8703      2.00000
    203      -6.7082      2.00000
    204      -6.7069      2.00000
    205      -6.5684      2.00000
    206      -6.5444      2.00000
    207      -6.5135      2.00000
    208      -6.4661      2.00000
    209      -6.4565      2.00000
    210      -6.4161      2.00000
    211      -6.3888      2.00000
    212      -6.3270      2.00000
    213      -6.2964      2.00000
    214      -6.2950      2.00000
    215      -6.2219      2.00000
    216      -6.1242      2.00000
    217      -6.1121      2.00000
    218      -6.1065      2.00000
    219      -5.9826      2.00000
    220      -5.9391      2.00000
    221      -5.7900      2.00000
    222      -5.7246      2.00000
    223      -5.6790      2.00000
    224      -5.6308      2.00000
    225      -5.6239      2.00000
    226      -5.6105      2.00000
    227      -5.5762      2.00000
    228      -5.5037      2.00000
    229      -5.4360      2.00000
    230      -5.4217      2.00000
    231      -5.3897      2.00000
    232      -5.2995      2.00000
    233      -5.2663      2.00000
    234      -5.2368      2.00000
    235      -5.1790      2.00000
    236      -5.1262      2.00000
    237      -5.0209      2.00000
    238      -4.8953      2.00000
    239      -4.7903      2.00000
    240      -4.7176      2.00000
    241      -4.6638      2.00000
    242      -4.6278      2.00000
    243      -4.5833      2.00000
    244      -4.5097      2.00000
    245      -4.5074      2.00000
    246      -4.4922      2.00000
    247      -4.3806      2.00000
    248      -4.3738      2.00000
    249      -4.3107      2.00000
    250      -4.3028      2.00000
    251      -4.2410      2.00000
    252      -4.2128      2.00000
    253      -4.1585      2.00000
    254      -4.1313      2.00000
    255      -4.0888      2.00000
    256      -4.0665      2.00000
    257      -4.0565      2.00000
    258      -4.0314      2.00000
    259      -3.9445      2.00000
    260      -3.9232      2.00000
    261      -3.8785      2.00000
    262      -3.8780      2.00000
    263      -3.8279      2.00000
    264      -3.7102      2.00000
    265      -3.6837      2.00000
    266      -3.6719      2.00000
    267      -3.6574      2.00000
    268      -3.5399      2.00000
    269      -2.5803      2.00000
    270      -2.5792      2.00000
    271      -2.4683      2.00000
    272      -2.4619      2.00000
    273      -2.4218      2.00000
    274      -2.4203      2.00000
    275      -2.3517      2.00000
    276      -2.3142      2.00000
    277      -2.2743      1.99996
    278      -2.2405      1.99824
    279      -2.2145      1.98328
    280      -2.1342      1.09823
    281      -2.1015      0.42256
    282      -2.0832      0.18692
    283      -1.2022      0.00000
    284      -0.7623      0.00000
    285      -0.3900      0.00000
    286      -0.3136      0.00000
    287      -0.2681      0.00000
    288      -0.0100      0.00000
    289       0.0733      0.00000
    290       0.4805      0.00000
    291       0.5048      0.00000
    292       0.6626      0.00000
    293       0.7971      0.00000
    294       1.1398      0.00000
    295       1.1658      0.00000
    296       1.2833      0.00000
    297       1.3639      0.00000
    298       1.3964      0.00000
    299       1.5869      0.00000
    300       1.6476      0.00000
    301       1.7482      0.00000
    302       1.7534      0.00000
    303       1.8039      0.00000
    304       1.8419      0.00000
    305       1.9578      0.00000
    306       1.9824      0.00000
    307       2.0677      0.00000
    308       2.0869      0.00000
    309       2.1736      0.00000
    310       2.2645      0.00000
    311       2.3184      0.00000
    312       2.4151      0.00000
    313       2.4456      0.00000
    314       2.4636      0.00000
    315       2.5048      0.00000
    316       2.5369      0.00000
    317       2.6476      0.00000
    318       2.6528      0.00000
    319       2.6751      0.00000
    320       2.6784      0.00000
    321       2.7670      0.00000
    322       2.8279      0.00000
    323       2.8610      0.00000
    324       2.8921      0.00000
    325       2.9604      0.00000
    326       2.9904      0.00000
    327       3.0490      0.00000
    328       3.0572      0.00000
    329       3.0820      0.00000
    330       3.1033      0.00000
    331       3.1561      0.00000
    332       3.1731      0.00000
    333       3.1910      0.00000
    334       3.2311      0.00000
    335       3.2988      0.00000
    336       3.3184      0.00000
    337       3.3433      0.00000
    338       3.3674      0.00000
    339       3.3927      0.00000
    340       3.4328      0.00000
    341       3.5166      0.00000
    342       3.5407      0.00000
    343       3.5540      0.00000
    344       3.6536      0.00000
    345       3.6743      0.00000
    346       3.7186      0.00000
    347       3.7443      0.00000
    348       3.7845      0.00000
    349       3.8817      0.00000
    350       3.8845      0.00000
    351       3.9273      0.00000
    352       3.9438      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0602      2.00000
      2     -32.0167      2.00000
      3     -31.1682      2.00000
      4     -31.1682      2.00000
      5     -30.0971      2.00000
      6     -29.8560      2.00000
      7     -29.8555      2.00000
      8     -29.8248      2.00000
      9     -28.8058      2.00000
     10     -28.8004      2.00000
     11     -28.6861      2.00000
     12     -28.6806      2.00000
     13     -26.8297      2.00000
     14     -26.6622      2.00000
     15     -26.6592      2.00000
     16     -26.1791      2.00000
     17     -26.1780      2.00000
     18     -25.7653      2.00000
     19     -25.5171      2.00000
     20     -25.5003      2.00000
     21     -25.1377      2.00000
     22     -25.1363      2.00000
     23     -24.7652      2.00000
     24     -24.7622      2.00000
     25     -24.7535      2.00000
     26     -24.7514      2.00000
     27     -24.6415      2.00000
     28     -24.6376      2.00000
     29     -24.6324      2.00000
     30     -24.6278      2.00000
     31     -24.6263      2.00000
     32     -24.6237      2.00000
     33     -24.5814      2.00000
     34     -24.5324      2.00000
     35     -24.4985      2.00000
     36     -24.4546      2.00000
     37     -24.4456      2.00000
     38     -24.3862      2.00000
     39     -24.3843      2.00000
     40     -24.3835      2.00000
     41     -23.6580      2.00000
     42     -23.6543      2.00000
     43     -23.2584      2.00000
     44     -23.2580      2.00000
     45     -23.1964      2.00000
     46     -23.1934      2.00000
     47     -23.1870      2.00000
     48     -22.2942      2.00000
     49     -22.2912      2.00000
     50     -22.1337      2.00000
     51     -20.7295      2.00000
     52     -20.7266      2.00000
     53     -20.6125      2.00000
     54     -20.6111      2.00000
     55     -20.5409      2.00000
     56     -20.5406      2.00000
     57     -20.4795      2.00000
     58     -20.4769      2.00000
     59     -20.3691      2.00000
     60     -20.3688      2.00000
     61     -20.3138      2.00000
     62     -20.3118      2.00000
     63     -18.2259      2.00000
     64     -17.6437      2.00000
     65     -17.2553      2.00000
     66     -17.1773      2.00000
     67     -17.1113      2.00000
     68     -15.9362      2.00000
     69     -15.9076      2.00000
     70     -15.8776      2.00000
     71     -15.5959      2.00000
     72     -15.5800      2.00000
     73     -15.5763      2.00000
     74     -15.3324      2.00000
     75     -15.3182      2.00000
     76     -15.2419      2.00000
     77     -14.9845      2.00000
     78     -14.8252      2.00000
     79     -14.8000      2.00000
     80     -14.7846      2.00000
     81     -14.7502      2.00000
     82     -14.6910      2.00000
     83     -14.6885      2.00000
     84     -14.6311      2.00000
     85     -14.5976      2.00000
     86     -14.5872      2.00000
     87     -14.5629      2.00000
     88     -14.4852      2.00000
     89     -14.3932      2.00000
     90     -14.0149      2.00000
     91     -14.0048      2.00000
     92     -13.8006      2.00000
     93     -13.6650      2.00000
     94     -13.6277      2.00000
     95     -13.5785      2.00000
     96     -13.4308      2.00000
     97     -13.4242      2.00000
     98     -13.4218      2.00000
     99     -13.4134      2.00000
    100     -13.3880      2.00000
    101     -13.3603      2.00000
    102     -13.3496      2.00000
    103     -13.3256      2.00000
    104     -13.3143      2.00000
    105     -13.2021      2.00000
    106     -13.1420      2.00000
    107     -12.7794      2.00000
    108     -12.7192      2.00000
    109     -12.6388      2.00000
    110     -12.5582      2.00000
    111     -12.4676      2.00000
    112     -12.4075      2.00000
    113     -12.3144      2.00000
    114     -12.2893      2.00000
    115     -12.2104      2.00000
    116     -12.2092      2.00000
    117     -12.1850      2.00000
    118     -12.0579      2.00000
    119     -11.6878      2.00000
    120     -11.6583      2.00000
    121     -11.6111      2.00000
    122     -11.5967      2.00000
    123     -11.5663      2.00000
    124     -11.3503      2.00000
    125     -11.3216      2.00000
    126     -11.2964      2.00000
    127     -11.2763      2.00000
    128     -11.1733      2.00000
    129     -11.1714      2.00000
    130     -11.1251      2.00000
    131     -11.0889      2.00000
    132     -11.0832      2.00000
    133     -11.0635      2.00000
    134     -11.0019      2.00000
    135     -10.9128      2.00000
    136     -10.8435      2.00000
    137     -10.8071      2.00000
    138     -10.6019      2.00000
    139     -10.5876      2.00000
    140     -10.4512      2.00000
    141     -10.1698      2.00000
    142     -10.1615      2.00000
    143     -10.1549      2.00000
    144     -10.1470      2.00000
    145     -10.1427      2.00000
    146      -9.9439      2.00000
    147      -9.5547      2.00000
    148      -9.5524      2.00000
    149      -9.3766      2.00000
    150      -9.3687      2.00000
    151      -9.1849      2.00000
    152      -9.1411      2.00000
    153      -9.1128      2.00000
    154      -9.0698      2.00000
    155      -9.0680      2.00000
    156      -8.9650      2.00000
    157      -8.9619      2.00000
    158      -8.8581      2.00000
    159      -8.8265      2.00000
    160      -8.7858      2.00000
    161      -8.7774      2.00000
    162      -8.6328      2.00000
    163      -8.6028      2.00000
    164      -8.5829      2.00000
    165      -8.5008      2.00000
    166      -8.4835      2.00000
    167      -8.4694      2.00000
    168      -8.4359      2.00000
    169      -8.4112      2.00000
    170      -8.3961      2.00000
    171      -8.3600      2.00000
    172      -8.3080      2.00000
    173      -8.2746      2.00000
    174      -8.2549      2.00000
    175      -8.2206      2.00000
    176      -8.1773      2.00000
    177      -8.0893      2.00000
    178      -8.0776      2.00000
    179      -8.0631      2.00000
    180      -7.9963      2.00000
    181      -7.8638      2.00000
    182      -7.8362      2.00000
    183      -7.8242      2.00000
    184      -7.7626      2.00000
    185      -7.7502      2.00000
    186      -7.6389      2.00000
    187      -7.6161      2.00000
    188      -7.5482      2.00000
    189      -7.5022      2.00000
    190      -7.4896      2.00000
    191      -7.3633      2.00000
    192      -7.3580      2.00000
    193      -7.3517      2.00000
    194      -7.3344      2.00000
    195      -7.2759      2.00000
    196      -7.2494      2.00000
    197      -7.2108      2.00000
    198      -6.9717      2.00000
    199      -6.9250      2.00000
    200      -6.9210      2.00000
    201      -6.8823      2.00000
    202      -6.8823      2.00000
    203      -6.7289      2.00000
    204      -6.7026      2.00000
    205      -6.5860      2.00000
    206      -6.5447      2.00000
    207      -6.5223      2.00000
    208      -6.4568      2.00000
    209      -6.4460      2.00000
    210      -6.3987      2.00000
    211      -6.3819      2.00000
    212      -6.3688      2.00000
    213      -6.3137      2.00000
    214      -6.2933      2.00000
    215      -6.2234      2.00000
    216      -6.1300      2.00000
    217      -6.0731      2.00000
    218      -6.0632      2.00000
    219      -5.9710      2.00000
    220      -5.9530      2.00000
    221      -5.7969      2.00000
    222      -5.7318      2.00000
    223      -5.6755      2.00000
    224      -5.6564      2.00000
    225      -5.6525      2.00000
    226      -5.5925      2.00000
    227      -5.5330      2.00000
    228      -5.4836      2.00000
    229      -5.4362      2.00000
    230      -5.4134      2.00000
    231      -5.3830      2.00000
    232      -5.3029      2.00000
    233      -5.2612      2.00000
    234      -5.2400      2.00000
    235      -5.1866      2.00000
    236      -5.1417      2.00000
    237      -5.0359      2.00000
    238      -4.8972      2.00000
    239      -4.7804      2.00000
    240      -4.6907      2.00000
    241      -4.6543      2.00000
    242      -4.6278      2.00000
    243      -4.5853      2.00000
    244      -4.5632      2.00000
    245      -4.5414      2.00000
    246      -4.4528      2.00000
    247      -4.4028      2.00000
    248      -4.3962      2.00000
    249      -4.3190      2.00000
    250      -4.3040      2.00000
    251      -4.2122      2.00000
    252      -4.1914      2.00000
    253      -4.1697      2.00000
    254      -4.1310      2.00000
    255      -4.1048      2.00000
    256      -4.0989      2.00000
    257      -4.0391      2.00000
    258      -4.0236      2.00000
    259      -3.9741      2.00000
    260      -3.9278      2.00000
    261      -3.9007      2.00000
    262      -3.8768      2.00000
    263      -3.8273      2.00000
    264      -3.7137      2.00000
    265      -3.6828      2.00000
    266      -3.6761      2.00000
    267      -3.6576      2.00000
    268      -3.5388      2.00000
    269      -2.5802      2.00000
    270      -2.5790      2.00000
    271      -2.4606      2.00000
    272      -2.4555      2.00000
    273      -2.3971      2.00000
    274      -2.3953      2.00000
    275      -2.3141      2.00000
    276      -2.2595      1.99975
    277      -2.2189      1.98821
    278      -2.1796      1.84039
    279      -2.1788      1.83350
    280      -2.1447      1.32490
    281      -2.1447      1.32405
    282      -1.9738      0.00001
    283      -1.4677      0.00000
    284      -0.9053      0.00000
    285      -0.8195      0.00000
    286      -0.8052      0.00000
    287       0.3287      0.00000
    288       0.3852      0.00000
    289       0.5616      0.00000
    290       0.5688      0.00000
    291       0.6814      0.00000
    292       0.7633      0.00000
    293       0.8007      0.00000
    294       0.9181      0.00000
    295       1.0224      0.00000
    296       1.1159      0.00000
    297       1.3631      0.00000
    298       1.4258      0.00000
    299       1.5923      0.00000
    300       1.6733      0.00000
    301       1.7287      0.00000
    302       1.8886      0.00000
    303       1.8930      0.00000
    304       1.9076      0.00000
    305       1.9532      0.00000
    306       2.0265      0.00000
    307       2.0440      0.00000
    308       2.1122      0.00000
    309       2.1728      0.00000
    310       2.1819      0.00000
    311       2.3795      0.00000
    312       2.3893      0.00000
    313       2.4404      0.00000
    314       2.4426      0.00000
    315       2.4638      0.00000
    316       2.5511      0.00000
    317       2.5898      0.00000
    318       2.6579      0.00000
    319       2.6646      0.00000
    320       2.7479      0.00000
    321       2.7602      0.00000
    322       2.7838      0.00000
    323       2.8032      0.00000
    324       2.8387      0.00000
    325       2.8702      0.00000
    326       2.9420      0.00000
    327       2.9441      0.00000
    328       2.9882      0.00000
    329       3.0366      0.00000
    330       3.0482      0.00000
    331       3.0814      0.00000
    332       3.1511      0.00000
    333       3.1530      0.00000
    334       3.2867      0.00000
    335       3.3341      0.00000
    336       3.3377      0.00000
    337       3.3881      0.00000
    338       3.4110      0.00000
    339       3.4221      0.00000
    340       3.4854      0.00000
    341       3.5391      0.00000
    342       3.5460      0.00000
    343       3.5879      0.00000
    344       3.6715      0.00000
    345       3.6856      0.00000
    346       3.7009      0.00000
    347       3.7081      0.00000
    348       3.7815      0.00000
    349       3.7960      0.00000
    350       3.8297      0.00000
    351       3.8546      0.00000
    352       3.8997      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.677  -0.228   0.000  -0.004   0.000   0.000  -0.004   0.000
 -0.228  -1.909   0.000  -0.008   0.002   0.000  -0.007   0.002
  0.000   0.000 -17.201   0.000   0.000 -16.939   0.000   0.000
 -0.004  -0.008   0.000 -17.212  -0.007   0.000 -16.949  -0.006
  0.000   0.002   0.000  -0.007 -17.215   0.000  -0.006 -16.953
  0.000   0.000 -16.939   0.000   0.000 -16.673   0.000   0.000
 -0.004  -0.007   0.000 -16.949  -0.006   0.000 -16.683  -0.006
  0.000   0.002   0.000  -0.006 -16.953   0.000  -0.006 -16.687
  0.000   0.000   0.001   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.006   0.000   0.000  -0.005   0.000   0.000
 -0.002  -0.000  -0.000  -0.008  -0.001  -0.000  -0.008  -0.001
 -0.005  -0.001   0.000   0.001  -0.006   0.000   0.001  -0.006
 -0.006  -0.001  -0.000  -0.000   0.002  -0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.116   0.037   0.000   0.118  -0.038   0.000   0.000   0.001   0.004   0.004
 -0.003   0.267   0.000   0.313  -0.144   0.000  -0.241   0.118   0.000   0.000  -0.002  -0.023  -0.021
  0.000   0.000   4.397   0.000   0.000  -2.308   0.000   0.000  -0.062   0.111   0.000   0.000   0.000
 -0.116   0.313   0.000   3.471  -0.785   0.000  -1.519   0.696   0.000   0.000   0.059  -0.046  -0.056
  0.037  -0.144   0.000  -0.785   2.869   0.000   0.696  -0.968   0.000   0.000  -0.000   0.002   0.022
  0.000   0.000  -2.308   0.000   0.000   2.236   0.000   0.000   0.053  -0.090   0.000   0.000   0.000
  0.118  -0.241   0.000  -1.519   0.696   0.000   1.576  -0.610   0.000   0.000  -0.039   0.039   0.050
 -0.038   0.118   0.000   0.696  -0.968   0.000  -0.610   1.076   0.000   0.000   0.002   0.007  -0.022
  0.000   0.000  -0.062   0.000   0.000   0.053   0.000   0.000   0.009  -0.005   0.000   0.000   0.000
  0.000   0.000   0.111   0.000   0.000  -0.090   0.000   0.000  -0.005   0.016   0.000   0.000   0.000
  0.001  -0.002   0.000   0.059  -0.000   0.000  -0.039   0.002   0.000   0.000   0.003  -0.002  -0.000
  0.004  -0.023   0.000  -0.046   0.002   0.000   0.039   0.007   0.000   0.000  -0.002   0.005   0.001
  0.004  -0.021   0.000  -0.056   0.022   0.000   0.050  -0.022   0.000   0.000  -0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194402
  Edisp (eV):   -8.88220

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  101856.59289100786.12518************    -0.00000     0.00000   177.60326
  Hartree110925.25937110358.27809-99138.29422    -0.00000    -0.00000   226.08545
  E(xc)   -2502.20888 -2505.13618 -2502.76209     0.00000    -0.00000     0.92880
  Local  ************************204101.20376    -0.00000    -0.00000  -396.15010
  n-local  -663.15167  -671.38501  -678.26202    -0.00000     0.00000    -9.39015
  augment   147.54281   160.16269   161.14461     0.00000     0.00000    -1.10522
  Kinetic 10108.50568 10306.10028 10277.33034     0.00000    -0.00000    -2.18103
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.13158    -9.40050    -7.06685    -0.00000     0.00000    -0.00865
  -------------------------------------------------------------------------------------
  Total       5.56692    10.20761     3.20559     0.00000     0.00000    -4.21763
  in kB       2.42073     4.43870     1.39393     0.00000     0.00000    -1.83401
  external pressure =        2.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.148E+03 -.169E-11 0.779E+03   -.147E+03 -.429E-12 -.782E+03   -.100E+01 0.000E+00 0.298E+01   -.124E+00 -.983E-12 0.180E+00
   -.118E+03 0.289E-11 -.665E+01   0.118E+03 0.120E-12 0.301E+01   0.271E+00 0.000E+00 0.324E+01   -.371E-01 -.640E-12 0.165E+00
   0.538E+02 -.766E+02 0.104E+03   -.540E+02 0.758E+02 -.108E+03   0.195E+00 0.712E+00 0.378E+01   -.230E-01 -.693E-02 -.248E-01
   0.538E+02 0.766E+02 0.104E+03   -.540E+02 -.758E+02 -.108E+03   0.195E+00 -.712E+00 0.378E+01   -.230E-01 0.693E-02 -.248E-01
   -.877E+02 -.218E-11 0.439E+02   0.885E+02 -.895E-12 -.462E+02   -.718E+00 0.000E+00 0.227E+01   0.922E-02 0.297E-12 -.170E-01
   0.911E+02 0.354E-12 0.769E+03   -.910E+02 -.141E-11 -.773E+03   -.440E+00 0.000E+00 0.430E+01   0.897E-01 0.470E-12 -.172E+00
   -.647E+02 -.987E+02 0.749E+03   0.649E+02 0.987E+02 -.753E+03   -.222E+00 0.241E+00 0.392E+01   0.183E+00 -.775E-01 0.720E-01
   -.647E+02 0.987E+02 0.749E+03   0.649E+02 -.987E+02 -.753E+03   -.222E+00 -.241E+00 0.392E+01   0.183E+00 0.775E-01 0.720E-01
   0.685E+01 -.634E+00 0.931E+02   -.672E+01 0.156E+00 -.949E+02   -.159E+00 0.349E+00 0.159E+01   -.167E-02 0.712E-02 0.401E-01
   0.685E+01 0.634E+00 0.931E+02   -.672E+01 -.156E+00 -.949E+02   -.159E+00 -.349E+00 0.159E+01   -.167E-02 -.712E-02 0.401E-01
   0.613E+01 0.146E+02 -.237E+03   -.591E+01 -.139E+02 0.236E+03   -.410E+00 -.610E+00 0.884E+00   0.848E-02 -.546E-01 0.245E-01
   0.613E+01 -.146E+02 -.237E+03   -.591E+01 0.139E+02 0.236E+03   -.410E+00 0.610E+00 0.884E+00   0.848E-02 0.546E-01 0.245E-01
   0.123E+02 -.494E-12 -.261E+03   -.132E+02 -.173E-12 0.260E+03   0.673E+00 0.000E+00 0.166E+01   0.239E-02 0.593E-13 -.110E-01
   0.269E+02 -.403E-12 -.285E+03   -.269E+02 -.193E-12 0.283E+03   0.303E+00 0.000E+00 0.171E+01   -.322E-01 -.528E-13 0.607E-01
   0.264E+01 -.214E+02 -.217E+03   -.330E+01 0.198E+02 0.216E+03   0.703E+00 0.158E+01 0.546E+00   -.417E-02 -.354E-01 0.468E-02
   0.264E+01 0.214E+02 -.217E+03   -.330E+01 -.198E+02 0.216E+03   0.703E+00 -.158E+01 0.546E+00   -.417E-02 0.354E-01 0.468E-02
   0.178E+02 0.185E+01 -.394E+03   -.151E+02 -.213E+01 0.386E+03   -.268E+01 0.235E+00 0.731E+01   0.574E-02 -.636E-01 0.432E-03
   0.178E+02 -.185E+01 -.394E+03   -.151E+02 0.213E+01 0.386E+03   -.268E+01 -.235E+00 0.731E+01   0.574E-02 0.636E-01 0.432E-03
   0.810E+01 -.177E+01 -.414E+03   -.554E+01 0.300E+01 0.408E+03   -.255E+01 -.950E+00 0.661E+01   -.339E-01 -.117E+00 0.108E+00
   0.810E+01 0.177E+01 -.414E+03   -.554E+01 -.300E+01 0.408E+03   -.255E+01 0.950E+00 0.661E+01   -.339E-01 0.117E+00 0.108E+00
   0.161E+02 0.447E+01 0.776E+03   -.160E+02 -.567E+01 -.781E+03   0.994E-01 0.127E+01 0.475E+01   -.135E-01 0.849E-02 0.129E+00
   0.161E+02 -.447E+01 0.776E+03   -.160E+02 0.567E+01 -.781E+03   0.994E-01 -.127E+01 0.475E+01   -.135E-01 -.849E-02 0.129E+00
   -.123E+02 0.163E+02 0.754E+03   0.105E+02 -.165E+02 -.756E+03   0.183E+01 0.272E+00 0.283E+01   0.486E-02 -.629E-01 -.129E+00
   -.123E+02 -.163E+02 0.754E+03   0.105E+02 0.165E+02 -.756E+03   0.183E+01 -.272E+00 0.283E+01   0.486E-02 0.629E-01 -.129E+00
   0.839E+02 0.211E-12 0.232E+02   -.839E+02 -.127E-12 -.239E+02   0.200E-01 0.000E+00 0.691E+00   0.344E-01 -.653E-12 0.165E+00
   -.454E+02 0.432E-11 -.576E+03   0.454E+02 -.417E-12 0.575E+03   -.194E+00 0.000E+00 0.778E+00   0.577E-01 -.264E-12 0.150E+00
   -.514E+02 -.106E+03 -.213E+03   0.517E+02 0.106E+03 0.212E+03   -.248E+00 0.539E-01 0.799E+00   0.997E-02 -.515E-01 -.142E-01
   -.514E+02 0.106E+03 -.213E+03   0.517E+02 -.106E+03 0.212E+03   -.248E+00 -.539E-01 0.799E+00   0.997E-02 0.515E-01 -.142E-01
   -.486E+01 0.263E-12 0.318E+03   0.601E+01 -.483E-12 -.320E+03   -.100E+01 0.000E+00 0.253E+01   -.183E-01 0.307E-12 -.372E-01
   0.466E+02 0.382E-12 0.755E+03   -.472E+02 -.147E-11 -.756E+03   0.741E+00 0.000E+00 0.175E+01   0.199E-01 0.271E-12 -.517E-02
   0.247E+00 -.929E+02 0.466E+03   -.705E+00 0.927E+02 -.467E+03   0.567E+00 0.343E+00 0.137E+01   -.454E-01 -.223E-01 0.735E-01
   0.247E+00 0.929E+02 0.466E+03   -.705E+00 -.927E+02 -.467E+03   0.567E+00 -.343E+00 0.137E+01   -.454E-01 0.223E-01 0.735E-01
   -.501E+02 -.216E+03 -.739E+03   0.524E+02 0.246E+03 0.763E+03   -.228E+01 -.301E+02 -.240E+02   -.411E-01 -.138E+00 0.605E-01
   -.501E+02 0.216E+03 -.739E+03   0.524E+02 -.246E+03 0.763E+03   -.228E+01 0.301E+02 -.240E+02   -.411E-01 0.138E+00 0.605E-01
   -.410E+02 0.243E+03 -.662E+03   0.420E+02 -.277E+03 0.680E+03   -.112E+01 0.344E+02 -.175E+02   0.117E-01 -.118E+00 0.331E-01
   -.410E+02 -.243E+03 -.662E+03   0.420E+02 0.277E+03 0.680E+03   -.112E+01 -.344E+02 -.175E+02   0.117E-01 0.118E+00 0.331E-01
   0.256E+03 -.361E+02 -.352E+03   -.295E+03 0.438E+02 0.340E+03   0.393E+02 -.773E+01 0.125E+02   0.338E-02 -.598E-01 -.270E-01
   0.256E+03 0.361E+02 -.352E+03   -.295E+03 -.438E+02 0.340E+03   0.393E+02 0.773E+01 0.125E+02   0.338E-02 0.598E-01 -.270E-01
   -.652E+02 -.173E+03 -.672E+03   0.812E+02 0.198E+03 0.690E+03   -.162E+02 -.245E+02 -.175E+02   0.443E-02 -.830E-01 -.628E-01
   -.652E+02 0.173E+03 -.672E+03   0.812E+02 -.198E+03 0.690E+03   -.162E+02 0.245E+02 -.175E+02   0.443E-02 0.830E-01 -.628E-01
   -.691E+02 0.184E+03 -.625E+03   0.853E+02 -.215E+03 0.638E+03   -.162E+02 0.315E+02 -.130E+02   -.112E+00 -.990E-01 0.194E+00
   -.691E+02 -.184E+03 -.625E+03   0.853E+02 0.215E+03 0.638E+03   -.162E+02 -.315E+02 -.130E+02   -.112E+00 0.990E-01 0.194E+00
   0.246E+03 0.235E+02 -.425E+03   -.285E+03 -.292E+02 0.418E+03   0.390E+02 0.565E+01 0.752E+01   0.165E-01 -.133E+00 0.118E+00
   0.246E+03 -.235E+02 -.425E+03   -.285E+03 0.292E+02 0.418E+03   0.390E+02 -.565E+01 0.752E+01   0.165E-01 0.133E+00 0.118E+00
   -.110E+03 -.326E+02 0.808E+02   0.134E+03 0.344E+02 -.129E+03   -.241E+02 -.172E+01 0.481E+02   0.197E-01 -.303E-01 0.254E-01
   -.110E+03 0.326E+02 0.808E+02   0.134E+03 -.344E+02 -.129E+03   -.241E+02 0.172E+01 0.481E+02   0.197E-01 0.303E-01 0.254E-01
   -.852E+02 -.311E+01 0.930E+02   0.104E+03 0.632E+01 -.143E+03   -.186E+02 -.323E+01 0.502E+02   -.408E-02 -.524E-01 0.943E-01
   -.852E+02 0.311E+01 0.930E+02   0.104E+03 -.632E+01 -.143E+03   -.186E+02 0.323E+01 0.502E+02   -.408E-02 0.524E-01 0.943E-01
   0.719E+02 0.101E-11 -.630E+03   -.486E+02 -.146E-11 0.645E+03   -.234E+02 0.000E+00 -.163E+02   0.114E+00 -.303E-12 0.357E+00
   0.714E+01 0.897E+02 -.133E+02   -.681E+01 -.512E+02 0.130E+02   -.275E+00 -.385E+02 0.166E+00   -.666E-02 -.221E-01 0.722E-01
   0.714E+01 -.897E+02 -.133E+02   -.681E+01 0.512E+02 0.130E+02   -.275E+00 0.385E+02 0.166E+00   -.666E-02 0.221E-01 0.722E-01
   -.948E+02 -.398E+02 -.816E+03   0.113E+03 0.232E+02 0.843E+03   -.182E+02 0.169E+02 -.271E+02   -.154E-01 -.134E+00 0.154E-02
   -.948E+02 0.398E+02 -.816E+03   0.113E+03 -.232E+02 0.843E+03   -.182E+02 -.169E+02 -.271E+02   -.154E-01 0.134E+00 0.154E-02
   -.816E+02 0.130E+02 -.763E+03   0.858E+02 0.128E+02 0.787E+03   -.410E+01 -.258E+02 -.240E+02   -.322E-01 -.118E+00 0.568E-01
   -.816E+02 -.130E+02 -.763E+03   0.858E+02 -.128E+02 0.787E+03   -.410E+01 0.258E+02 -.240E+02   -.322E-01 0.118E+00 0.568E-01
   0.207E+02 0.518E+02 0.585E+02   -.448E+02 -.344E+02 -.801E+02   0.241E+02 -.173E+02 0.215E+02   0.277E-01 -.338E-01 0.635E-01
   0.207E+02 -.518E+02 0.585E+02   -.448E+02 0.344E+02 -.801E+02   0.241E+02 0.173E+02 0.215E+02   0.277E-01 0.338E-01 0.635E-01
   -.802E+01 0.737E-12 0.603E+03   -.211E+02 -.102E-11 -.640E+03   0.292E+02 0.000E+00 0.364E+02   0.597E-01 -.497E-12 0.754E-01
   0.512E+02 -.237E+03 0.975E+03   -.662E+02 0.277E+03 -.100E+04   0.152E+02 -.397E+02 0.244E+02   0.837E-01 -.161E+00 0.291E-01
   0.512E+02 0.237E+03 0.975E+03   -.662E+02 -.277E+03 -.100E+04   0.152E+02 0.397E+02 0.244E+02   0.837E-01 0.161E+00 0.291E-01
   0.692E+02 0.315E+03 0.819E+03   -.856E+02 -.360E+03 -.822E+03   0.165E+02 0.460E+02 0.338E+01   -.501E-01 -.150E+00 0.307E-01
   0.692E+02 -.315E+03 0.819E+03   -.856E+02 0.360E+03 -.822E+03   0.165E+02 -.460E+02 0.338E+01   -.501E-01 0.150E+00 0.307E-01
   -.241E+03 -.280E+02 0.983E+03   0.284E+03 0.305E+02 -.101E+04   -.438E+02 -.253E+01 0.224E+02   0.145E+00 -.406E-01 -.312E-01
   -.241E+03 0.280E+02 0.983E+03   0.284E+03 -.305E+02 -.101E+04   -.438E+02 0.253E+01 0.224E+02   0.145E+00 0.406E-01 -.312E-01
   0.202E+03 -.148E+03 0.983E+03   -.232E+03 0.177E+03 -.101E+04   0.304E+02 -.298E+02 0.255E+02   -.131E+00 -.679E-02 -.334E-01
   0.202E+03 0.148E+03 0.983E+03   -.232E+03 -.177E+03 -.101E+04   0.304E+02 0.298E+02 0.255E+02   -.131E+00 0.679E-02 -.334E-01
   0.598E+02 0.222E+03 0.101E+04   -.704E+02 -.259E+03 -.104E+04   0.107E+02 0.374E+02 0.296E+02   0.389E-01 0.367E-01 0.276E-01
   0.598E+02 -.222E+03 0.101E+04   -.704E+02 0.259E+03 -.104E+04   0.107E+02 -.374E+02 0.296E+02   0.389E-01 -.367E-01 0.276E-01
   -.239E+03 0.411E+02 0.771E+03   0.279E+03 -.391E+02 -.778E+03   -.407E+02 -.195E+01 0.720E+01   -.202E+00 -.101E+00 -.156E-01
   -.239E+03 -.411E+02 0.771E+03   0.279E+03 0.391E+02 -.778E+03   -.407E+02 0.195E+01 0.720E+01   -.202E+00 0.101E+00 -.156E-01
   0.882E+00 -.130E+03 0.287E+03   0.411E+01 0.147E+03 -.258E+03   -.514E+01 -.176E+02 -.290E+02   0.877E-03 0.203E-01 0.199E+00
   0.882E+00 0.130E+03 0.287E+03   0.411E+01 -.147E+03 -.258E+03   -.514E+01 0.176E+02 -.290E+02   0.877E-03 -.203E-01 0.199E+00
   0.125E+03 0.738E+02 0.295E+03   -.142E+03 -.778E+02 -.260E+03   0.167E+02 0.402E+01 -.349E+02   0.510E-01 -.271E-01 -.143E+00
   0.125E+03 -.738E+02 0.295E+03   -.142E+03 0.778E+02 -.260E+03   0.167E+02 -.402E+01 -.349E+02   0.510E-01 0.271E-01 -.143E+00
   0.570E+01 0.116E-11 -.888E+03   -.355E+02 -.919E-13 0.868E+03   0.300E+02 0.000E+00 0.202E+02   -.262E+00 0.167E-12 0.528E-01
   0.572E+02 0.193E-11 -.735E+03   -.375E+02 -.260E-12 0.717E+03   -.196E+02 0.000E+00 0.185E+02   -.206E-01 0.326E-12 -.114E+00
   -.152E+02 -.283E-12 -.876E+03   -.127E+02 -.634E-12 0.854E+03   0.278E+02 0.000E+00 0.211E+02   -.377E-01 0.223E-12 0.145E-01
   -.180E+02 0.548E+02 0.385E+03   0.127E+01 -.265E+02 -.396E+03   0.166E+02 -.283E+02 0.112E+02   0.480E-01 -.187E-01 0.411E-01
   -.180E+02 -.548E+02 0.385E+03   0.127E+01 0.265E+02 -.396E+03   0.166E+02 0.283E+02 0.112E+02   0.480E-01 0.187E-01 0.411E-01
   0.693E+01 0.153E+02 -.865E+03   0.109E+02 -.428E+02 0.850E+03   -.178E+02 0.277E+02 0.155E+02   -.994E-02 -.208E+00 -.113E-01
   0.693E+01 -.153E+02 -.865E+03   0.109E+02 0.428E+02 0.850E+03   -.178E+02 -.277E+02 0.155E+02   -.994E-02 0.208E+00 -.113E-01
   0.780E+01 -.729E+01 -.862E+03   0.496E+01 0.361E+02 0.851E+03   -.129E+02 -.282E+02 0.110E+02   0.146E+00 -.340E+00 0.593E-01
   0.780E+01 0.729E+01 -.862E+03   0.496E+01 -.361E+02 0.851E+03   -.129E+02 0.282E+02 0.110E+02   0.146E+00 0.340E+00 0.593E-01
   -.364E+02 0.508E+02 0.362E+03   0.323E+02 -.249E+02 -.345E+03   0.426E+01 -.258E+02 -.164E+02   -.757E-01 -.621E-01 0.293E-01
   -.364E+02 -.508E+02 0.362E+03   0.323E+02 0.249E+02 -.345E+03   0.426E+01 0.258E+02 -.164E+02   -.757E-01 0.621E-01 0.293E-01
   0.730E+02 -.132E-11 -.246E+03   -.568E+02 -.314E-12 0.224E+03   -.161E+02 0.000E+00 0.218E+02   -.202E-01 0.141E-12 -.160E-01
   0.194E+02 -.797E-13 -.340E+01   -.193E+02 -.160E-12 -.320E+01   -.896E-01 0.000E+00 0.650E+01   0.682E-02 -.710E-13 0.406E-01
   0.787E+02 0.200E-12 -.123E+03   -.865E+02 -.242E-12 0.125E+03   0.760E+01 0.000E+00 -.184E+01   0.303E-01 -.204E-13 0.357E-01
   0.372E+02 0.470E+02 0.458E+02   -.419E+02 -.498E+02 -.494E+02   0.463E+01 0.283E+01 0.353E+01   -.410E-02 -.121E-02 0.130E-01
   0.372E+02 -.470E+02 0.458E+02   -.419E+02 0.498E+02 -.494E+02   0.463E+01 -.283E+01 0.353E+01   -.410E-02 0.121E-02 0.130E-01
   -.341E+02 0.794E+02 -.583E+02   0.384E+02 -.852E+02 0.626E+02   -.422E+01 0.571E+01 -.435E+01   0.105E-02 -.529E-02 0.155E-01
   -.341E+02 -.794E+02 -.583E+02   0.384E+02 0.852E+02 0.626E+02   -.422E+01 -.571E+01 -.435E+01   0.105E-02 0.529E-02 0.155E-01
   -.426E+02 -.307E+02 -.547E+02   0.457E+02 0.319E+02 0.498E+02   -.309E+01 -.122E+01 0.487E+01   0.318E-03 -.154E-01 -.266E-02
   -.426E+02 0.307E+02 -.547E+02   0.457E+02 -.319E+02 0.498E+02   -.309E+01 0.122E+01 0.487E+01   0.318E-03 0.154E-01 -.266E-02
   0.319E+02 -.495E+02 -.125E+03   -.383E+02 0.542E+02 0.124E+03   0.633E+01 -.476E+01 0.613E+00   -.260E-03 -.180E-01 -.306E-02
   0.319E+02 0.495E+02 -.125E+03   -.383E+02 -.542E+02 0.124E+03   0.633E+01 0.476E+01 0.613E+00   -.260E-03 0.180E-01 -.306E-02
   -.641E+02 0.418E+02 -.668E+02   0.699E+02 -.455E+02 0.632E+02   -.591E+01 0.356E+01 0.379E+01   0.228E-02 -.151E-01 0.117E-01
   -.641E+02 -.418E+02 -.668E+02   0.699E+02 0.455E+02 0.632E+02   -.591E+01 -.356E+01 0.379E+01   0.228E-02 0.151E-01 0.117E-01
   0.302E+02 0.468E+02 -.114E+03   -.363E+02 -.514E+02 0.113E+03   0.613E+01 0.472E+01 0.969E+00   -.101E-01 -.179E-01 0.137E-01
   0.302E+02 -.468E+02 -.114E+03   -.363E+02 0.514E+02 0.113E+03   0.613E+01 -.472E+01 0.969E+00   -.101E-01 0.179E-01 0.137E-01
   -.406E+00 0.810E+02 0.104E+02   0.151E+01 -.886E+02 -.107E+02   -.976E+00 0.763E+01 0.219E+00   0.378E-02 -.304E-02 0.184E-01
   -.406E+00 -.810E+02 0.104E+02   0.151E+01 0.886E+02 -.107E+02   -.976E+00 -.763E+01 0.219E+00   0.378E-02 0.304E-02 0.184E-01
   -.421E+02 -.257E+02 -.518E+02   0.473E+02 0.288E+02 0.574E+02   -.524E+01 -.313E+01 -.569E+01   0.319E-02 -.742E-02 0.126E-01
   -.421E+02 0.257E+02 -.518E+02   0.473E+02 -.288E+02 0.574E+02   -.524E+01 0.313E+01 -.569E+01   0.319E-02 0.742E-02 0.126E-01
   0.169E+02 -.797E-14 -.649E+01   -.192E+02 -.455E-13 0.142E+02   0.225E+01 0.000E+00 -.773E+01   0.570E-02 -.946E-13 0.175E-01
   -.823E+02 0.786E-12 0.104E+03   0.905E+02 -.309E-13 -.105E+03   -.820E+01 0.000E+00 0.493E+00   0.302E-02 -.113E-12 0.101E-01
   -.461E+01 0.715E-12 -.229E+03   0.491E+01 -.666E-14 0.237E+03   -.164E+00 0.000E+00 -.839E+01   -.327E-01 0.359E-13 -.155E-01
   -.806E+02 -.850E-13 -.114E+03   0.879E+02 -.125E-13 0.111E+03   -.724E+01 0.000E+00 0.324E+01   -.201E-01 0.173E-13 0.103E-01
   -.558E+01 0.416E-13 -.128E+03   0.832E+01 -.471E-13 0.135E+03   -.298E+01 0.000E+00 -.698E+01   -.180E-02 0.350E-13 -.820E-02
   -.191E+01 0.281E-12 -.225E+03   0.172E+01 -.653E-13 0.234E+03   0.293E+00 0.000E+00 -.832E+01   0.345E-03 0.196E-13 0.199E-01
   0.834E+02 0.752E-14 -.171E+03   -.902E+02 -.403E-13 0.175E+03   0.702E+01 0.000E+00 -.413E+01   -.138E-01 0.476E-13 -.375E-02
   -.899E+02 0.215E-12 -.118E+03   0.973E+02 -.140E-12 0.116E+03   -.758E+01 0.000E+00 0.256E+01   0.109E-01 0.288E-13 -.266E-02
   -.602E+02 0.220E+02 -.145E+02   0.661E+02 -.231E+02 0.204E+02   -.577E+01 0.112E+01 -.590E+01   0.562E-02 -.679E-03 0.389E-02
   -.602E+02 -.220E+02 -.145E+02   0.661E+02 0.231E+02 0.204E+02   -.577E+01 -.112E+01 -.590E+01   0.562E-02 0.679E-03 0.389E-02
   0.195E+01 0.672E+02 0.120E+03   -.261E+01 -.736E+02 -.124E+03   0.582E+00 0.627E+01 0.400E+01   0.738E-02 -.823E-02 0.315E-02
   0.195E+01 -.672E+02 0.120E+03   -.261E+01 0.736E+02 -.124E+03   0.582E+00 -.627E+01 0.400E+01   0.738E-02 0.823E-02 0.315E-02
   0.789E+02 -.984E+00 -.181E+03   -.863E+02 0.628E+00 0.184E+03   0.746E+01 0.403E+00 -.348E+01   -.112E-01 -.254E-01 0.718E-02
   0.789E+02 0.984E+00 -.181E+03   -.863E+02 -.628E+00 0.184E+03   0.746E+01 -.403E+00 -.348E+01   -.112E-01 0.254E-01 0.718E-02
   -.305E+02 -.649E+02 -.169E+03   0.339E+02 0.718E+02 0.171E+03   -.360E+01 -.692E+01 -.187E+01   0.327E-02 -.131E-01 0.732E-02
   -.305E+02 0.649E+02 -.169E+03   0.339E+02 -.718E+02 0.171E+03   -.360E+01 0.692E+01 -.187E+01   0.327E-02 0.131E-01 0.732E-02
   0.776E+02 0.220E+02 -.171E+03   -.854E+02 -.238E+02 0.174E+03   0.765E+01 0.172E+01 -.270E+01   0.288E-01 -.304E-01 -.781E-03
   0.776E+02 -.220E+02 -.171E+03   -.854E+02 0.238E+02 0.174E+03   0.765E+01 -.172E+01 -.270E+01   0.288E-01 0.304E-01 -.781E-03
   -.435E+02 0.614E+02 -.167E+03   0.482E+02 -.674E+02 0.169E+03   -.455E+01 0.571E+01 -.191E+01   0.156E-01 -.402E-01 -.478E-02
   -.435E+02 -.614E+02 -.167E+03   0.482E+02 0.674E+02 0.169E+03   -.455E+01 -.571E+01 -.191E+01   0.156E-01 0.402E-01 -.478E-02
   -.289E+02 0.892E+02 0.702E+02   0.315E+02 -.971E+02 -.702E+02   -.267E+01 0.787E+01 -.208E+00   -.915E-02 -.746E-02 0.120E-02
   -.289E+02 -.892E+02 0.702E+02   0.315E+02 0.971E+02 -.702E+02   -.267E+01 -.787E+01 -.208E+00   -.915E-02 0.746E-02 0.120E-02
   0.593E+01 0.851E+01 0.119E+03   -.830E+01 -.806E+01 -.122E+03   0.241E+01 -.472E+00 0.390E+01   -.314E-01 -.136E-01 -.909E-02
   0.593E+01 -.851E+01 0.119E+03   -.830E+01 0.806E+01 -.122E+03   0.241E+01 0.472E+00 0.390E+01   -.314E-01 0.136E-01 -.909E-02
   0.514E+01 0.212E-12 -.354E+00   -.630E+01 -.515E-13 0.226E+01   0.100E+01 0.000E+00 -.170E+01   -.110E-02 0.321E-13 -.547E-02
   0.805E+02 0.283E-13 -.393E+02   -.884E+02 -.646E-13 0.389E+02   0.801E+01 0.000E+00 0.607E+00   0.332E-03 0.333E-13 -.544E-02
 -----------------------------------------------------------------------------------------------
   -.171E+01 0.104E-09 -.335E+03   -.114E-12 -.381E-12 -.645E-11   0.187E+01 0.000E+00 0.331E+03   -.154E+00 0.168E-11 0.331E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.76176      8.02780      1.81222        -0.168648      0.000000      0.095904
      5.00029      8.02780      5.37861        -0.081456      0.000000     -0.081772
      5.35504     12.96601      4.52658         0.073049     -0.024149     -0.026129
      5.35504      3.08959      4.52658         0.073049      0.024149     -0.026129
      0.43419      0.00000      5.18770         0.030480      0.000000     -0.023318
      3.65419      0.00000      1.93749        -0.222663      0.000000      0.017234
      2.70434      5.20166      2.17385         0.056361      0.139649      0.066355
      2.70434     10.85394      2.17385         0.056361     -0.139649      0.066355
      9.08712     11.85454      3.45590        -0.026375     -0.089346      0.039148
      9.08712      4.20106      3.45590        -0.026375      0.089346      0.039148
      1.10480     11.72044      8.52969        -0.183898      0.005369      0.008462
      1.10480      4.33516      8.52969        -0.183898     -0.005369      0.008462
      8.22323      0.00000      8.89368        -0.206845      0.000000     -0.058882
      3.27662      8.02780      8.93963         0.208031      0.000000      0.094825
      6.02417     12.48661      8.38540         0.039526     -0.002782      0.005000
      6.02417      3.56899      8.38540         0.039526      0.002782      0.005000
      8.53236     13.38370      7.08481         0.078363     -0.064057     -0.038605
      8.53236      2.67190      7.08481         0.078363      0.064057     -0.038605
      3.73258     10.77939      7.25570        -0.037890      0.123007      0.044552
      3.73258      5.27621      7.25570        -0.037890     -0.123007      0.044552
      9.34856      5.32430      0.77342         0.094708      0.081304     -0.070138
      9.34856     10.73130      0.77342         0.094708     -0.081304     -0.070138
      4.69409      2.90579      0.99423         0.003770      0.044161      0.085971
      4.69409     13.14981      0.99423         0.003770     -0.044161      0.085971
      1.69211      8.02780      5.19019         0.046690      0.000000      0.142293
      7.97080      8.02780      7.94085        -0.086139      0.000000      0.110791
      2.77541     14.10641      6.18971         0.049244      0.074853     -0.060740
      2.77541      1.94919      6.18971         0.049244     -0.074853     -0.060740
      6.80767      0.00000      4.13963         0.121816      0.000000     -0.159374
      0.49934      0.00000      2.25567         0.010498      0.000000      0.146958
      5.64558      6.05924      3.22500         0.068627      0.104984      0.035313
      5.64558      9.99636      3.22500         0.068627     -0.104984      0.035313
      4.20041     11.90350      8.14816        -0.105974      0.019903      0.156973
      4.20041      4.15210      8.14816        -0.105974     -0.019903      0.156973
      8.89424     12.13451      7.86578        -0.046261      0.103242      0.037443
      8.89424      3.92109      7.86578        -0.046261     -0.103242      0.037443
      7.03161     13.43647      7.01159         0.117605     -0.052931      0.335609
      7.03161      2.61913      7.01159         0.117605      0.052931      0.335609
      8.98876     14.54731      7.96178        -0.138374     -0.022899      0.014290
      8.98876      1.50829      7.96178        -0.138374      0.022899      0.014290
      4.19720      9.49203      7.90468        -0.148598      0.055797      0.050432
      4.19720      6.56357      7.90468        -0.148598     -0.055797      0.050432
      2.23541     10.81211      7.28832         0.190672     -0.154616      0.065354
      2.23541      5.24349      7.28832         0.190672      0.154616      0.065354
      9.17177     13.46013      5.80384        -0.152985      0.006331     -0.022016
      9.17177      2.59547      5.80384        -0.152985     -0.006331     -0.022016
      4.25530     10.88244      5.91897        -0.020231     -0.098929      0.006396
      4.25530      5.17316      5.91897        -0.020231      0.098929      0.006396
      1.47463      8.02780      8.12680        -0.056069      0.000000     -0.131221
      7.73143     10.97041      5.00126         0.047645      0.053999     -0.040792
      7.73143      5.08519      5.00126         0.047645     -0.053999     -0.040792
      1.83315     13.54757      8.86036         0.055335      0.118081      0.173164
      1.83315      2.50803      8.86036         0.055335     -0.118081      0.173164
      6.61305     10.63622      8.80388         0.087810     -0.143564     -0.149959
      6.61305      5.41938      8.80388         0.087810      0.143564     -0.149959
      0.87617     10.94730      4.82066         0.036152      0.046870     -0.081183
      0.87617      5.10830      4.82066         0.036152     -0.046870     -0.081183
      2.94895      8.02780      2.29384         0.133789      0.000000     -0.066825
      4.18913      4.13888      0.35767         0.301834     -0.224256      0.077986
      4.18913     11.91672      0.35767         0.301834      0.224256      0.077986
      8.86184      3.92894      0.80081         0.036042     -0.034440      0.022014
      8.86184     12.12666      0.80081         0.036042      0.034440      0.022014
      1.10068      5.39863      0.20326        -0.134537     -0.018180     -0.247457
      1.10068     10.65697      0.20326        -0.134537      0.018180     -0.247457
      8.42922      6.25778      0.11565         0.023337     -0.282748     -0.081832
      8.42922      9.79782      0.11565         0.023337      0.282748     -0.081832
      4.33861      1.71644      0.19907         0.138376      0.138670     -0.200966
      4.33861     14.33916      0.19907         0.138376     -0.138670     -0.200966
      6.19123      2.97077      1.13764        -0.109460      0.005736     -0.227805
      6.19123     13.08483      1.13764        -0.109460     -0.005736     -0.227805
      9.46644      5.73766      2.27960        -0.159913      0.067867      0.232996
      9.46644     10.31794      2.27960        -0.159913     -0.067867      0.232996
      4.10183      2.75315      2.39038        -0.109291      0.000122     -0.023364
      4.10183     13.30245      2.39038        -0.109291     -0.000122     -0.023364
      5.08658      8.02780     10.08188        -0.029789      0.000000     -0.006357
      6.33067      0.00000      9.02589         0.148803      0.000000      0.312734
      0.21166      0.00000     10.27038        -0.128369      0.000000     -0.124354
      0.99829      2.81506      3.30798        -0.021208      0.050918     -0.012158
      0.99829     13.24054      3.30798        -0.021208     -0.050918     -0.012158
      5.87370     13.29477     10.25744         0.038852     -0.014340     -0.061419
      5.87370      2.76083     10.25744         0.038852      0.014340     -0.061419
      0.78639     10.66590     10.20080        -0.006605      0.241105     -0.077567
      0.78639      5.38970     10.20080        -0.006605     -0.241105     -0.077567
      7.61295      2.87925      3.15609         0.132670      0.037592      0.060858
      7.61295     13.17635      3.15609         0.132670     -0.037592      0.060858
      5.30023      0.00000      6.44445         0.084631      0.000000      0.046294
      1.48304      8.02780      7.10436         0.086300      0.000000     -0.034658
      0.51452      8.02780      8.35722        -0.067105      0.000000      0.061229
      7.00670     10.50152      4.45453        -0.070021      0.022598     -0.095723
      7.00670      5.55408      4.45453        -0.070021     -0.022598     -0.095723
      8.20952     10.28642      5.50039         0.059442     -0.028167     -0.085701
      8.20952      5.76918      5.50039         0.059442      0.028167     -0.085701
      2.34464     13.76646      7.98032        -0.001286      0.024113     -0.089527
      2.34464      2.28914      7.98032        -0.001286     -0.024113     -0.089527
      1.04811     14.13730      8.77575        -0.104310     -0.036500     -0.087909
      1.04811      1.91830      8.77575        -0.104310      0.036500     -0.087909
      7.34773     10.18198      8.31853        -0.072555     -0.105137      0.172967
      7.34773      5.87362      8.31853        -0.072555      0.105137      0.172967
      5.83786     10.03101      8.66782         0.035001      0.034717      0.016399
      5.83786      6.02459      8.66782         0.035001     -0.034717      0.016399
      1.01863      9.96634      4.81292         0.114421      0.052538     -0.019246
      1.01863      6.08926      4.81292         0.114421     -0.052538     -0.019246
      1.49176     11.29924      5.48829        -0.057488     -0.048007     -0.032295
      1.49176      4.75636      5.48829        -0.057488      0.048007     -0.032295
      2.71249      8.02780      3.24271        -0.027603      0.000000      0.000112
      3.92689      8.02780      2.26921        -0.006599      0.000000      0.041957
      5.13332      8.02780     11.05400         0.082695      0.000000     -0.015866
      5.99808      8.02780      9.70110         0.000872      0.000000      0.084396
      5.66807      0.00000      7.36716        -0.208960      0.000000      0.121770
      0.19774      0.00000     11.24586         0.088052      0.000000      0.039205
      5.50065      0.00000      9.52964         0.222703      0.000000     -0.076355
      1.15092      0.00000      9.97248        -0.127193      0.000000      0.192492
      1.66990      2.66730      3.99786         0.075446      0.042665      0.006322
      1.66990     13.38830      3.99786         0.075446     -0.042665      0.006322
      0.93141      1.96038      2.79617        -0.099032     -0.066389     -0.156548
      0.93141     14.09522      2.79617        -0.099032      0.066389     -0.156548
      4.98895     13.27042     10.67489         0.068450      0.007850      0.016702
      4.98895      2.78518     10.67489         0.068450     -0.007850      0.016702
      6.29589     14.15127     10.49743        -0.169484      0.019626     -0.192967
      6.29589      1.90433     10.49743        -0.169484     -0.019626     -0.192967
      9.49159     10.45014     10.51900        -0.132748     -0.077626      0.046655
      9.49159      5.60546     10.51900        -0.132748      0.077626      0.046655
      1.37341      9.90299     10.45166         0.144855     -0.266876      0.032851
      1.37341      6.15261     10.45166         0.144855      0.266876      0.032851
      7.92613      1.95779      3.17595         0.005760     -0.011483     -0.153363
      7.92613     14.09781      3.17595         0.005760      0.011483     -0.153363
      7.02724      2.95427      2.26242         0.020116     -0.001821     -0.018303
      7.02724     13.10133      2.26242         0.020116      0.001821     -0.018303
      6.06100      0.00000      5.33777        -0.143742      0.000000      0.188098
      4.31606      0.00000      6.39396         0.125935      0.000000      0.169692
 -----------------------------------------------------------------------------------
    total drift:                                0.003994      0.000000      0.022931


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -663.3232063462 eV

  energy  without entropy=     -663.2550480772  energy(sigma->0) =     -663.28912721
 
 d Force = 0.1040589E+00[ 0.724E-01, 0.136E+00]  d Energy = 0.1036203E+00 0.439E-03
 d Force = 0.2538063E+03[ 0.255E+03, 0.253E+03]  d Ewald  = 0.2538055E+03 0.748E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.103620  1 .order   -0.104059   -0.135758   -0.072360
  (g-gl).g = 0.367E+00      g.g   = 0.398E+00  gl.gl    = 0.609E+00
 g(Force)  = 0.398E+00   g(Stress)= 0.000E+00 ortho     = 0.871E-02
 gamma     =   0.60270
 trial     =   0.33626
 opt step  =   0.72004  (harmonic =   0.72004) maximal distance =0.07133891
 next E    =  -663.364939   (d E  =  -0.14535)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.9433395E-01  (-0.8232967E+01)
 number of electron     560.0000016 magnetization 
 augmentation part       34.6049081 magnetization 

  free energy =  -0.654347114196E+03  energy without entropy=  -0.654282807182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1037585E+01  (-0.1109335E+01)
 number of electron     560.0000011 magnetization 
 augmentation part       34.1009012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1572
  0.1572

  free energy =  -0.655384698901E+03  energy without entropy=  -0.655376615633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.8183252E+00  (-0.8161724E+00)
 number of electron     560.0000014 magnetization 
 augmentation part       34.7339347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3178
  0.5004  0.1352

  free energy =  -0.654566373692E+03  energy without entropy=  -0.654527300142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1245382E+00  (-0.3367301E+00)
 number of electron     560.0000021 magnetization 
 augmentation part       34.3323772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3891
  0.9279  0.1197  0.1197

  free energy =  -0.654690911928E+03  energy without entropy=  -0.654639106051E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1475156E+00  (-0.2573560E+00)
 number of electron     560.0000014 magnetization 
 augmentation part       34.5521011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4856
  0.8587  0.8587  0.1124  0.1124

  free energy =  -0.654543396330E+03  energy without entropy=  -0.654487682460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2409959E-01  (-0.3055132E-01)
 number of electron     560.0000014 magnetization 
 augmentation part       34.6513536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  1.8844  0.9637  0.3527  0.1121  0.1121

  free energy =  -0.654519296745E+03  energy without entropy=  -0.654462825707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.5932418E-02  (-0.2125503E-01)
 number of electron     560.0000016 magnetization 
 augmentation part       34.4999818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7531
  2.2479  0.9488  0.7703  0.3277  0.1120  0.1120

  free energy =  -0.654513364328E+03  energy without entropy=  -0.654447518251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.5244881E-02  (-0.2859597E-02)
 number of electron     560.0000015 magnetization 
 augmentation part       34.5371734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  2.2820  0.9380  0.9380  0.6330  0.1120  0.1120  0.3182

  free energy =  -0.654508119446E+03  energy without entropy=  -0.654438317838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.6896007E-03  (-0.1564017E-03)
 number of electron     560.0000015 magnetization 
 augmentation part       34.5371734 magnetization 

  free energy =  -0.654507429845E+03  energy without entropy=  -0.654439600622E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0620       2 -39.2673       3 -38.3994       4 -38.3994       5 -39.3157
       6 -37.3309       7 -37.0830       8 -37.0830       9 -42.2728      10 -42.2728
      11 -45.1383      12 -45.1383      13 -45.2526      14 -44.8006      15 -45.3102
      16 -45.3102      17-100.4300      18-100.4300      19-100.2160      20-100.2160
      21 -96.2187      22 -96.2187      23 -96.2016      24 -96.2016      25 -97.5860
      26 -98.2008      27 -97.4907      28 -97.4907      29 -98.1831      30 -96.0222
      31 -96.0239      32 -96.0239      33 -79.9454      34 -79.9454      35 -80.1941
      36 -80.1941      37 -80.2253      38 -80.2253      39 -80.3657      40 -80.3657
      41 -80.0310      42 -80.0310      43 -80.0889      44 -80.0889      45 -79.4933
      46 -79.4933      47 -79.3336      48 -79.3336      49 -79.8944      50 -78.6693
      51 -78.6693      52 -80.5241      53 -80.5241      54 -80.8468      55 -80.8468
      56 -78.9231      57 -78.9231      58 -77.3671      59 -75.9153      60 -75.9153
      61 -76.0968      62 -76.0968      63 -76.0283      64 -76.0283      65 -76.0174
      66 -76.0174      67 -75.8666      68 -75.8666      69 -76.2907      70 -76.2907
      71 -76.2403      72 -76.2403      73 -75.9632      74 -75.9632      75 -81.1837
      76 -79.3511      77 -82.3076      78 -78.5566      79 -78.5566      80 -82.0870
      81 -82.0870      82 -81.6582      83 -81.6582      84 -77.6459      85 -77.6459
      86 -79.8307      87 -42.5448      88 -43.3011      89 -41.3927      90 -41.3927
      91 -42.8635      92 -42.8635      93 -42.8863      94 -42.8863      95 -44.3851
      96 -44.3851      97 -44.0664      98 -44.0664      99 -44.1986     100 -44.1986
     101 -42.2529     102 -42.2529     103 -42.8241     104 -42.8241     105 -41.4501
     106 -41.1631     107 -44.9330     108 -44.6146     109 -43.2401     110 -46.0285
     111 -44.1031     112 -45.6794     113 -42.5007     114 -42.5007     115 -41.4681
     116 -41.4681     117 -45.6995     118 -45.6995     119 -45.5394     120 -45.5394
     121 -45.3155     122 -45.3155     123 -44.6161     124 -44.6161     125 -41.8459
     126 -41.8459     127 -39.6072     128 -39.6072     129 -41.2222     130 -43.1521
 
 
 
 E-fermi :  -2.1193     XC(G=0):  -4.2151     alpha+bet : -3.1975

 Fermi energy:        -2.1192793426

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0481      2.00000
      2     -31.9950      2.00000
      3     -31.1501      2.00000
      4     -31.1501      2.00000
      5     -30.0830      2.00000
      6     -29.8395      2.00000
      7     -29.8389      2.00000
      8     -29.8080      2.00000
      9     -28.8193      2.00000
     10     -28.8136      2.00000
     11     -28.6756      2.00000
     12     -28.6701      2.00000
     13     -26.8260      2.00000
     14     -26.6435      2.00000
     15     -26.6403      2.00000
     16     -26.1622      2.00000
     17     -26.1611      2.00000
     18     -25.7571      2.00000
     19     -25.4700      2.00000
     20     -25.4552      2.00000
     21     -25.1973      2.00000
     22     -25.1961      2.00000
     23     -24.8428      2.00000
     24     -24.8398      2.00000
     25     -24.7556      2.00000
     26     -24.7451      2.00000
     27     -24.6568      2.00000
     28     -24.6419      2.00000
     29     -24.6304      2.00000
     30     -24.6252      2.00000
     31     -24.6195      2.00000
     32     -24.5960      2.00000
     33     -24.5885      2.00000
     34     -24.5733      2.00000
     35     -24.4547      2.00000
     36     -24.4134      2.00000
     37     -24.4103      2.00000
     38     -24.4081      2.00000
     39     -24.3749      2.00000
     40     -24.3265      2.00000
     41     -23.6124      2.00000
     42     -23.6087      2.00000
     43     -23.2599      2.00000
     44     -23.2594      2.00000
     45     -23.2146      2.00000
     46     -23.1410      2.00000
     47     -23.1380      2.00000
     48     -22.2472      2.00000
     49     -22.2443      2.00000
     50     -22.1041      2.00000
     51     -20.7637      2.00000
     52     -20.7622      2.00000
     53     -20.6736      2.00000
     54     -20.6719      2.00000
     55     -20.5502      2.00000
     56     -20.5497      2.00000
     57     -20.4499      2.00000
     58     -20.4459      2.00000
     59     -20.3765      2.00000
     60     -20.3762      2.00000
     61     -20.3183      2.00000
     62     -20.3146      2.00000
     63     -18.2067      2.00000
     64     -17.6795      2.00000
     65     -17.2433      2.00000
     66     -17.1564      2.00000
     67     -17.0920      2.00000
     68     -15.9168      2.00000
     69     -15.9050      2.00000
     70     -15.8564      2.00000
     71     -15.5812      2.00000
     72     -15.5655      2.00000
     73     -15.5588      2.00000
     74     -15.3106      2.00000
     75     -15.2956      2.00000
     76     -15.2425      2.00000
     77     -14.9873      2.00000
     78     -14.8057      2.00000
     79     -14.8000      2.00000
     80     -14.7512      2.00000
     81     -14.7286      2.00000
     82     -14.6723      2.00000
     83     -14.6699      2.00000
     84     -14.6103      2.00000
     85     -14.5909      2.00000
     86     -14.5849      2.00000
     87     -14.5700      2.00000
     88     -14.4728      2.00000
     89     -14.3671      2.00000
     90     -14.0341      2.00000
     91     -14.0236      2.00000
     92     -13.7886      2.00000
     93     -13.6528      2.00000
     94     -13.6121      2.00000
     95     -13.5652      2.00000
     96     -13.4122      2.00000
     97     -13.4081      2.00000
     98     -13.4025      2.00000
     99     -13.3970      2.00000
    100     -13.3689      2.00000
    101     -13.3461      2.00000
    102     -13.3269      2.00000
    103     -13.3256      2.00000
    104     -13.2908      2.00000
    105     -13.2124      2.00000
    106     -13.1511      2.00000
    107     -12.8062      2.00000
    108     -12.7604      2.00000
    109     -12.6537      2.00000
    110     -12.5967      2.00000
    111     -12.4114      2.00000
    112     -12.3886      2.00000
    113     -12.3797      2.00000
    114     -12.3672      2.00000
    115     -12.1617      2.00000
    116     -12.1202      2.00000
    117     -12.1005      2.00000
    118     -12.0693      2.00000
    119     -11.6730      2.00000
    120     -11.6264      2.00000
    121     -11.5874      2.00000
    122     -11.5328      2.00000
    123     -11.5309      2.00000
    124     -11.3310      2.00000
    125     -11.2949      2.00000
    126     -11.2747      2.00000
    127     -11.2571      2.00000
    128     -11.2124      2.00000
    129     -11.2049      2.00000
    130     -11.1199      2.00000
    131     -11.1009      2.00000
    132     -11.0731      2.00000
    133     -11.0391      2.00000
    134     -10.9703      2.00000
    135     -10.8972      2.00000
    136     -10.8128      2.00000
    137     -10.7574      2.00000
    138     -10.5608      2.00000
    139     -10.5451      2.00000
    140     -10.4275      2.00000
    141     -10.1655      2.00000
    142     -10.1507      2.00000
    143     -10.1150      2.00000
    144     -10.1132      2.00000
    145     -10.1015      2.00000
    146      -9.8888      2.00000
    147      -9.5275      2.00000
    148      -9.5255      2.00000
    149      -9.4556      2.00000
    150      -9.4438      2.00000
    151      -9.1799      2.00000
    152      -9.1019      2.00000
    153      -9.0797      2.00000
    154      -9.0344      2.00000
    155      -8.9660      2.00000
    156      -8.9432      2.00000
    157      -8.9088      2.00000
    158      -8.8920      2.00000
    159      -8.8647      2.00000
    160      -8.8099      2.00000
    161      -8.7454      2.00000
    162      -8.6757      2.00000
    163      -8.6146      2.00000
    164      -8.5228      2.00000
    165      -8.4969      2.00000
    166      -8.4856      2.00000
    167      -8.4529      2.00000
    168      -8.3942      2.00000
    169      -8.3675      2.00000
    170      -8.3464      2.00000
    171      -8.3217      2.00000
    172      -8.3204      2.00000
    173      -8.2761      2.00000
    174      -8.2494      2.00000
    175      -8.2247      2.00000
    176      -8.1637      2.00000
    177      -8.0950      2.00000
    178      -8.0767      2.00000
    179      -8.0544      2.00000
    180      -7.9846      2.00000
    181      -7.8716      2.00000
    182      -7.8391      2.00000
    183      -7.8293      2.00000
    184      -7.8044      2.00000
    185      -7.6847      2.00000
    186      -7.6032      2.00000
    187      -7.5905      2.00000
    188      -7.5273      2.00000
    189      -7.4877      2.00000
    190      -7.4785      2.00000
    191      -7.3610      2.00000
    192      -7.3453      2.00000
    193      -7.3397      2.00000
    194      -7.3207      2.00000
    195      -7.2756      2.00000
    196      -7.2564      2.00000
    197      -7.2231      2.00000
    198      -6.9797      2.00000
    199      -6.9319      2.00000
    200      -6.8633      2.00000
    201      -6.8276      2.00000
    202      -6.8254      2.00000
    203      -6.7213      2.00000
    204      -6.6887      2.00000
    205      -6.5859      2.00000
    206      -6.5323      2.00000
    207      -6.5217      2.00000
    208      -6.4550      2.00000
    209      -6.4371      2.00000
    210      -6.4141      2.00000
    211      -6.3749      2.00000
    212      -6.3084      2.00000
    213      -6.2907      2.00000
    214      -6.2805      2.00000
    215      -6.2027      2.00000
    216      -6.1065      2.00000
    217      -6.0949      2.00000
    218      -6.0880      2.00000
    219      -5.9992      2.00000
    220      -5.9690      2.00000
    221      -5.8070      2.00000
    222      -5.7123      2.00000
    223      -5.6644      2.00000
    224      -5.6134      2.00000
    225      -5.6078      2.00000
    226      -5.5903      2.00000
    227      -5.5531      2.00000
    228      -5.4821      2.00000
    229      -5.4188      2.00000
    230      -5.4017      2.00000
    231      -5.3797      2.00000
    232      -5.2879      2.00000
    233      -5.2609      2.00000
    234      -5.2289      2.00000
    235      -5.1722      2.00000
    236      -5.1044      2.00000
    237      -5.0020      2.00000
    238      -4.8792      2.00000
    239      -4.7834      2.00000
    240      -4.7146      2.00000
    241      -4.6555      2.00000
    242      -4.6231      2.00000
    243      -4.5809      2.00000
    244      -4.5126      2.00000
    245      -4.5071      2.00000
    246      -4.4854      2.00000
    247      -4.3784      2.00000
    248      -4.3713      2.00000
    249      -4.3157      2.00000
    250      -4.3157      2.00000
    251      -4.2383      2.00000
    252      -4.2078      2.00000
    253      -4.1532      2.00000
    254      -4.1215      2.00000
    255      -4.0906      2.00000
    256      -4.0591      2.00000
    257      -4.0468      2.00000
    258      -4.0408      2.00000
    259      -3.9543      2.00000
    260      -3.9313      2.00000
    261      -3.8836      2.00000
    262      -3.8666      2.00000
    263      -3.8084      2.00000
    264      -3.7197      2.00000
    265      -3.6665      2.00000
    266      -3.6630      2.00000
    267      -3.6508      2.00000
    268      -3.5231      2.00000
    269      -2.5660      2.00000
    270      -2.5659      2.00000
    271      -2.4628      2.00000
    272      -2.4572      2.00000
    273      -2.4207      2.00000
    274      -2.4203      2.00000
    275      -2.3401      2.00000
    276      -2.3084      2.00000
    277      -2.2659      1.99997
    278      -2.2276      1.99780
    279      -2.2020      1.98071
    280      -2.1250      1.12902
    281      -2.0929      0.45486
    282      -2.0667      0.13685
    283      -1.2014      0.00000
    284      -0.7682      0.00000
    285      -0.3886      0.00000
    286      -0.3045      0.00000
    287      -0.2451      0.00000
    288      -0.0031      0.00000
    289       0.0758      0.00000
    290       0.4778      0.00000
    291       0.5071      0.00000
    292       0.6724      0.00000
    293       0.7956      0.00000
    294       1.1238      0.00000
    295       1.1816      0.00000
    296       1.2832      0.00000
    297       1.3627      0.00000
    298       1.3908      0.00000
    299       1.5858      0.00000
    300       1.6553      0.00000
    301       1.7497      0.00000
    302       1.7602      0.00000
    303       1.7934      0.00000
    304       1.8377      0.00000
    305       1.9720      0.00000
    306       1.9927      0.00000
    307       2.0661      0.00000
    308       2.0908      0.00000
    309       2.1754      0.00000
    310       2.2623      0.00000
    311       2.3249      0.00000
    312       2.4206      0.00000
    313       2.4709      0.00000
    314       2.4788      0.00000
    315       2.5359      0.00000
    316       2.5507      0.00000
    317       2.6514      0.00000
    318       2.6534      0.00000
    319       2.6806      0.00000
    320       2.6863      0.00000
    321       2.7680      0.00000
    322       2.8294      0.00000
    323       2.8702      0.00000
    324       2.8964      0.00000
    325       2.9472      0.00000
    326       2.9990      0.00000
    327       3.0610      0.00000
    328       3.0775      0.00000
    329       3.0914      0.00000
    330       3.1094      0.00000
    331       3.1640      0.00000
    332       3.1781      0.00000
    333       3.1919      0.00000
    334       3.2367      0.00000
    335       3.3123      0.00000
    336       3.3151      0.00000
    337       3.3561      0.00000
    338       3.3687      0.00000
    339       3.4048      0.00000
    340       3.4506      0.00000
    341       3.5253      0.00000
    342       3.5438      0.00000
    343       3.5549      0.00000
    344       3.6640      0.00000
    345       3.6881      0.00000
    346       3.7248      0.00000
    347       3.7393      0.00000
    348       3.7874      0.00000
    349       3.8870      0.00000
    350       3.8949      0.00000
    351       3.9424      0.00000
    352       3.9578      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0481      2.00000
      2     -31.9950      2.00000
      3     -31.1501      2.00000
      4     -31.1501      2.00000
      5     -30.0830      2.00000
      6     -29.8395      2.00000
      7     -29.8389      2.00000
      8     -29.8080      2.00000
      9     -28.8191      2.00000
     10     -28.8134      2.00000
     11     -28.6758      2.00000
     12     -28.6703      2.00000
     13     -26.8260      2.00000
     14     -26.6435      2.00000
     15     -26.6403      2.00000
     16     -26.1622      2.00000
     17     -26.1611      2.00000
     18     -25.7571      2.00000
     19     -25.4701      2.00000
     20     -25.4553      2.00000
     21     -25.1979      2.00000
     22     -25.1966      2.00000
     23     -24.8429      2.00000
     24     -24.8399      2.00000
     25     -24.7542      2.00000
     26     -24.7441      2.00000
     27     -24.6503      2.00000
     28     -24.6356      2.00000
     29     -24.6303      2.00000
     30     -24.6251      2.00000
     31     -24.6204      2.00000
     32     -24.5961      2.00000
     33     -24.5933      2.00000
     34     -24.5787      2.00000
     35     -24.4553      2.00000
     36     -24.4133      2.00000
     37     -24.4113      2.00000
     38     -24.4089      2.00000
     39     -24.3750      2.00000
     40     -24.3264      2.00000
     41     -23.6123      2.00000
     42     -23.6086      2.00000
     43     -23.2599      2.00000
     44     -23.2594      2.00000
     45     -23.2146      2.00000
     46     -23.1413      2.00000
     47     -23.1383      2.00000
     48     -22.2468      2.00000
     49     -22.2439      2.00000
     50     -22.1041      2.00000
     51     -20.7637      2.00000
     52     -20.7621      2.00000
     53     -20.6734      2.00000
     54     -20.6717      2.00000
     55     -20.5516      2.00000
     56     -20.5511      2.00000
     57     -20.4494      2.00000
     58     -20.4453      2.00000
     59     -20.3764      2.00000
     60     -20.3761      2.00000
     61     -20.3181      2.00000
     62     -20.3144      2.00000
     63     -18.2063      2.00000
     64     -17.6794      2.00000
     65     -17.2436      2.00000
     66     -17.1571      2.00000
     67     -17.0917      2.00000
     68     -15.9167      2.00000
     69     -15.9048      2.00000
     70     -15.8562      2.00000
     71     -15.5820      2.00000
     72     -15.5648      2.00000
     73     -15.5586      2.00000
     74     -15.3103      2.00000
     75     -15.2956      2.00000
     76     -15.2427      2.00000
     77     -14.9844      2.00000
     78     -14.8021      2.00000
     79     -14.7810      2.00000
     80     -14.7674      2.00000
     81     -14.7359      2.00000
     82     -14.6724      2.00000
     83     -14.6698      2.00000
     84     -14.6180      2.00000
     85     -14.5924      2.00000
     86     -14.5790      2.00000
     87     -14.5617      2.00000
     88     -14.4770      2.00000
     89     -14.3720      2.00000
     90     -14.0362      2.00000
     91     -14.0265      2.00000
     92     -13.7894      2.00000
     93     -13.6528      2.00000
     94     -13.6123      2.00000
     95     -13.5651      2.00000
     96     -13.4137      2.00000
     97     -13.4073      2.00000
     98     -13.4050      2.00000
     99     -13.3975      2.00000
    100     -13.3711      2.00000
    101     -13.3448      2.00000
    102     -13.3328      2.00000
    103     -13.3104      2.00000
    104     -13.2963      2.00000
    105     -13.1972      2.00000
    106     -13.1342      2.00000
    107     -12.7957      2.00000
    108     -12.7789      2.00000
    109     -12.6879      2.00000
    110     -12.5923      2.00000
    111     -12.4497      2.00000
    112     -12.4137      2.00000
    113     -12.2824      2.00000
    114     -12.2760      2.00000
    115     -12.2090      2.00000
    116     -12.1964      2.00000
    117     -12.1233      2.00000
    118     -12.0478      2.00000
    119     -11.6694      2.00000
    120     -11.6291      2.00000
    121     -11.5890      2.00000
    122     -11.5473      2.00000
    123     -11.5383      2.00000
    124     -11.3326      2.00000
    125     -11.2988      2.00000
    126     -11.2700      2.00000
    127     -11.2528      2.00000
    128     -11.1960      2.00000
    129     -11.1932      2.00000
    130     -11.1208      2.00000
    131     -11.0867      2.00000
    132     -11.0602      2.00000
    133     -11.0524      2.00000
    134     -10.9623      2.00000
    135     -10.8777      2.00000
    136     -10.8346      2.00000
    137     -10.7829      2.00000
    138     -10.5783      2.00000
    139     -10.5462      2.00000
    140     -10.4234      2.00000
    141     -10.1673      2.00000
    142     -10.1519      2.00000
    143     -10.1184      2.00000
    144     -10.1056      2.00000
    145     -10.0957      2.00000
    146      -9.8852      2.00000
    147      -9.5314      2.00000
    148      -9.5295      2.00000
    149      -9.3812      2.00000
    150      -9.3667      2.00000
    151      -9.1815      2.00000
    152      -9.1294      2.00000
    153      -9.1005      2.00000
    154      -9.0667      2.00000
    155      -9.0633      2.00000
    156      -8.9601      2.00000
    157      -8.9553      2.00000
    158      -8.8500      2.00000
    159      -8.8220      2.00000
    160      -8.7902      2.00000
    161      -8.7713      2.00000
    162      -8.6276      2.00000
    163      -8.5873      2.00000
    164      -8.5696      2.00000
    165      -8.4893      2.00000
    166      -8.4676      2.00000
    167      -8.4561      2.00000
    168      -8.4170      2.00000
    169      -8.3973      2.00000
    170      -8.3777      2.00000
    171      -8.3360      2.00000
    172      -8.2847      2.00000
    173      -8.2603      2.00000
    174      -8.2346      2.00000
    175      -8.2041      2.00000
    176      -8.1708      2.00000
    177      -8.0856      2.00000
    178      -8.0739      2.00000
    179      -8.0473      2.00000
    180      -7.9769      2.00000
    181      -7.8608      2.00000
    182      -7.8346      2.00000
    183      -7.7949      2.00000
    184      -7.7634      2.00000
    185      -7.7374      2.00000
    186      -7.6219      2.00000
    187      -7.5949      2.00000
    188      -7.5252      2.00000
    189      -7.4958      2.00000
    190      -7.4835      2.00000
    191      -7.3605      2.00000
    192      -7.3468      2.00000
    193      -7.3404      2.00000
    194      -7.3364      2.00000
    195      -7.2703      2.00000
    196      -7.2490      2.00000
    197      -7.2131      2.00000
    198      -6.9755      2.00000
    199      -6.9221      2.00000
    200      -6.8858      2.00000
    201      -6.8390      2.00000
    202      -6.8360      2.00000
    203      -6.7183      2.00000
    204      -6.7105      2.00000
    205      -6.5899      2.00000
    206      -6.5515      2.00000
    207      -6.5155      2.00000
    208      -6.4394      2.00000
    209      -6.4279      2.00000
    210      -6.3940      2.00000
    211      -6.3739      2.00000
    212      -6.3510      2.00000
    213      -6.3125      2.00000
    214      -6.2765      2.00000
    215      -6.2042      2.00000
    216      -6.1132      2.00000
    217      -6.0610      2.00000
    218      -6.0566      2.00000
    219      -5.9785      2.00000
    220      -5.9782      2.00000
    221      -5.8123      2.00000
    222      -5.7192      2.00000
    223      -5.6607      2.00000
    224      -5.6424      2.00000
    225      -5.6350      2.00000
    226      -5.5707      2.00000
    227      -5.5097      2.00000
    228      -5.4589      2.00000
    229      -5.4192      2.00000
    230      -5.3933      2.00000
    231      -5.3736      2.00000
    232      -5.2919      2.00000
    233      -5.2551      2.00000
    234      -5.2333      2.00000
    235      -5.1764      2.00000
    236      -5.1245      2.00000
    237      -5.0165      2.00000
    238      -4.8808      2.00000
    239      -4.7746      2.00000
    240      -4.6906      2.00000
    241      -4.6486      2.00000
    242      -4.6232      2.00000
    243      -4.5789      2.00000
    244      -4.5608      2.00000
    245      -4.5406      2.00000
    246      -4.4496      2.00000
    247      -4.4067      2.00000
    248      -4.3917      2.00000
    249      -4.3318      2.00000
    250      -4.3109      2.00000
    251      -4.2091      2.00000
    252      -4.1982      2.00000
    253      -4.1591      2.00000
    254      -4.1219      2.00000
    255      -4.1086      2.00000
    256      -4.0889      2.00000
    257      -4.0334      2.00000
    258      -4.0252      2.00000
    259      -3.9773      2.00000
    260      -3.9342      2.00000
    261      -3.9059      2.00000
    262      -3.8662      2.00000
    263      -3.8080      2.00000
    264      -3.7217      2.00000
    265      -3.6663      2.00000
    266      -3.6636      2.00000
    267      -3.6546      2.00000
    268      -3.5221      2.00000
    269      -2.5658      2.00000
    270      -2.5656      2.00000
    271      -2.4546      2.00000
    272      -2.4494      2.00000
    273      -2.3994      2.00000
    274      -2.3976      2.00000
    275      -2.3082      2.00000
    276      -2.2519      1.99982
    277      -2.2059      1.98572
    278      -2.1680      1.83191
    279      -2.1675      1.82699
    280      -2.1343      1.32991
    281      -2.1342      1.32643
    282      -1.9416      0.00000
    283      -1.4803      0.00000
    284      -0.8980      0.00000
    285      -0.8264      0.00000
    286      -0.7926      0.00000
    287       0.3225      0.00000
    288       0.3677      0.00000
    289       0.5647      0.00000
    290       0.5861      0.00000
    291       0.6851      0.00000
    292       0.7759      0.00000
    293       0.8191      0.00000
    294       0.9259      0.00000
    295       1.0109      0.00000
    296       1.1129      0.00000
    297       1.3564      0.00000
    298       1.4386      0.00000
    299       1.5855      0.00000
    300       1.6761      0.00000
    301       1.7390      0.00000
    302       1.9001      0.00000
    303       1.9035      0.00000
    304       1.9145      0.00000
    305       1.9580      0.00000
    306       2.0398      0.00000
    307       2.0539      0.00000
    308       2.1163      0.00000
    309       2.1757      0.00000
    310       2.1833      0.00000
    311       2.3896      0.00000
    312       2.3941      0.00000
    313       2.4421      0.00000
    314       2.4508      0.00000
    315       2.4623      0.00000
    316       2.5534      0.00000
    317       2.5987      0.00000
    318       2.6687      0.00000
    319       2.6826      0.00000
    320       2.7564      0.00000
    321       2.7600      0.00000
    322       2.7876      0.00000
    323       2.8122      0.00000
    324       2.8506      0.00000
    325       2.8879      0.00000
    326       2.9354      0.00000
    327       2.9463      0.00000
    328       2.9803      0.00000
    329       3.0375      0.00000
    330       3.0674      0.00000
    331       3.0812      0.00000
    332       3.1506      0.00000
    333       3.1720      0.00000
    334       3.3012      0.00000
    335       3.3369      0.00000
    336       3.3584      0.00000
    337       3.3829      0.00000
    338       3.4194      0.00000
    339       3.4351      0.00000
    340       3.4881      0.00000
    341       3.5449      0.00000
    342       3.5495      0.00000
    343       3.5863      0.00000
    344       3.6800      0.00000
    345       3.6933      0.00000
    346       3.7001      0.00000
    347       3.7153      0.00000
    348       3.7970      0.00000
    349       3.7982      0.00000
    350       3.8341      0.00000
    351       3.8590      0.00000
    352       3.9026      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.676  -0.225  -0.000  -0.004   0.000  -0.000  -0.004   0.000
 -0.225  -1.911  -0.000  -0.007   0.002  -0.000  -0.007   0.002
 -0.000  -0.000 -17.196  -0.000   0.000 -16.934  -0.000   0.000
 -0.004  -0.007  -0.000 -17.207  -0.006  -0.000 -16.945  -0.006
  0.000   0.002   0.000  -0.006 -17.211   0.000  -0.006 -16.949
 -0.000  -0.000 -16.934  -0.000   0.000 -16.669  -0.000   0.000
 -0.004  -0.007  -0.000 -16.945  -0.006  -0.000 -16.679  -0.006
  0.000   0.002   0.000  -0.006 -16.949   0.000  -0.006 -16.683
  0.000   0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000
 -0.000  -0.000  -0.005  -0.000  -0.000  -0.005  -0.000  -0.000
 -0.002  -0.000   0.000  -0.008  -0.001   0.000  -0.007  -0.001
 -0.005  -0.001  -0.000   0.001  -0.006  -0.000   0.001  -0.005
 -0.006  -0.001   0.000  -0.000   0.002   0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.112   0.038   0.000   0.114  -0.038   0.000   0.000   0.001   0.004   0.004
 -0.003   0.264   0.000   0.305  -0.146   0.000  -0.235   0.121   0.000   0.000  -0.002  -0.022  -0.021
  0.000   0.000   4.401   0.000   0.000  -2.309   0.000   0.000  -0.063   0.111   0.000   0.000   0.000
 -0.112   0.305   0.000   3.448  -0.764   0.000  -1.495   0.677   0.000   0.000   0.056  -0.044  -0.056
  0.038  -0.146   0.000  -0.764   2.841   0.000   0.677  -0.943   0.000   0.000   0.001   0.001   0.021
  0.000   0.000  -2.309   0.000   0.000   2.233   0.000   0.000   0.054  -0.090   0.000   0.000   0.000
  0.114  -0.235   0.000  -1.495   0.677   0.000   1.553  -0.594   0.000   0.000  -0.036   0.037   0.050
 -0.038   0.121   0.000   0.677  -0.943   0.000  -0.594   1.053   0.000   0.000   0.001   0.008  -0.022
  0.000   0.000  -0.063   0.000   0.000   0.054   0.000   0.000   0.009  -0.005   0.000   0.000   0.000
  0.000   0.000   0.111   0.000   0.000  -0.090   0.000   0.000  -0.005   0.016   0.000   0.000   0.000
  0.001  -0.002   0.000   0.056   0.001   0.000  -0.036   0.001   0.000   0.000   0.003  -0.002  -0.000
  0.004  -0.022   0.000  -0.044   0.001   0.000   0.037   0.008   0.000   0.000  -0.002   0.005   0.001
  0.004  -0.021   0.000  -0.056   0.021   0.000   0.050  -0.022   0.000   0.000  -0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194448
  Edisp (eV):   -8.85777

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  101564.72941100454.66178************    -0.00000    -0.00000   166.70457
  Hartree110627.29877110037.51733-98805.34308    -0.00000    -0.00000   220.87058
  E(xc)   -2502.34548 -2505.36186 -2503.04679     0.00000     0.00000     0.91584
  Local  ************************203435.09850     0.00000    -0.00000  -380.15422
  n-local  -662.88439  -671.79090  -678.95292    -0.00000    -0.00000    -9.67644
  augment   147.60269   160.42679   161.19898     0.00000     0.00000    -1.09745
  Kinetic 10106.56836 10309.51586 10279.48554     0.00000     0.00000    -1.00743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.09874    -9.36818    -7.06500    -0.00000     0.00000    -0.01102
  -------------------------------------------------------------------------------------
  Total       5.75796    11.78826     3.06184     0.00000     0.00000    -3.45557
  in kB       2.50381     5.12604     1.33142     0.00000     0.00000    -1.50263
  external pressure =        2.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.148E+03 0.170E-11 0.784E+03   -.147E+03 0.988E-14 -.787E+03   -.101E+01 0.000E+00 0.289E+01   -.147E+00 0.663E-12 0.199E+00
   -.120E+03 -.651E-12 -.961E+01   0.120E+03 0.207E-13 0.593E+01   0.286E+00 0.000E+00 0.329E+01   -.409E-01 0.526E-13 0.166E+00
   0.537E+02 -.773E+02 0.106E+03   -.538E+02 0.765E+02 -.110E+03   0.174E+00 0.721E+00 0.378E+01   -.265E-01 0.162E-02 -.497E-01
   0.537E+02 0.773E+02 0.106E+03   -.538E+02 -.765E+02 -.110E+03   0.174E+00 -.721E+00 0.378E+01   -.265E-01 -.162E-02 -.497E-01
   -.887E+02 0.122E-11 0.421E+02   0.896E+02 0.502E-13 -.445E+02   -.726E+00 0.000E+00 0.227E+01   0.932E-02 0.608E-12 -.351E-01
   0.922E+02 -.269E-11 0.775E+03   -.921E+02 -.631E-13 -.779E+03   -.468E+00 0.000E+00 0.428E+01   0.117E+00 0.723E-14 -.228E+00
   -.655E+02 -.998E+02 0.752E+03   0.656E+02 0.998E+02 -.756E+03   -.242E+00 0.247E+00 0.389E+01   0.221E+00 -.102E+00 0.584E-01
   -.655E+02 0.998E+02 0.752E+03   0.656E+02 -.998E+02 -.756E+03   -.242E+00 -.247E+00 0.389E+01   0.221E+00 0.102E+00 0.584E-01
   0.753E+01 -.992E+00 0.928E+02   -.737E+01 0.491E+00 -.945E+02   -.249E+00 0.452E+00 0.163E+01   -.195E-02 0.103E-01 0.425E-01
   0.753E+01 0.992E+00 0.928E+02   -.737E+01 -.491E+00 -.945E+02   -.249E+00 -.452E+00 0.163E+01   -.195E-02 -.103E-01 0.425E-01
   0.600E+01 0.149E+02 -.236E+03   -.583E+01 -.142E+02 0.235E+03   -.303E+00 -.619E+00 0.830E+00   0.876E-02 -.575E-01 0.241E-01
   0.600E+01 -.149E+02 -.236E+03   -.583E+01 0.142E+02 0.235E+03   -.303E+00 0.619E+00 0.830E+00   0.876E-02 0.575E-01 0.241E-01
   0.116E+02 -.443E-12 -.259E+03   -.125E+02 -.397E-14 0.257E+03   0.764E+00 0.000E+00 0.154E+01   -.220E-03 0.872E-13 -.122E-01
   0.273E+02 -.117E-12 -.284E+03   -.273E+02 0.333E-14 0.282E+03   0.242E+00 0.000E+00 0.172E+01   -.329E-01 -.662E-13 0.652E-01
   0.287E+01 -.214E+02 -.215E+03   -.352E+01 0.198E+02 0.215E+03   0.665E+00 0.152E+01 0.540E+00   -.384E-02 -.357E-01 0.411E-02
   0.287E+01 0.214E+02 -.215E+03   -.352E+01 -.198E+02 0.215E+03   0.665E+00 -.152E+01 0.540E+00   -.384E-02 0.357E-01 0.411E-02
   0.177E+02 0.388E+01 -.391E+03   -.149E+02 -.412E+01 0.384E+03   -.269E+01 -.314E-01 0.705E+01   0.210E-02 -.637E-01 -.735E-02
   0.177E+02 -.388E+01 -.391E+03   -.149E+02 0.412E+01 0.384E+03   -.269E+01 0.314E-01 0.705E+01   0.210E-02 0.637E-01 -.735E-02
   0.784E+01 -.404E+01 -.415E+03   -.529E+01 0.522E+01 0.408E+03   -.241E+01 -.798E+00 0.669E+01   -.339E-01 -.125E+00 0.107E+00
   0.784E+01 0.404E+01 -.415E+03   -.529E+01 -.522E+01 0.408E+03   -.241E+01 0.798E+00 0.669E+01   -.339E-01 0.125E+00 0.107E+00
   0.149E+02 0.270E+00 0.774E+03   -.150E+02 -.174E+01 -.779E+03   0.673E-01 0.178E+01 0.492E+01   -.670E-02 -.254E-02 0.147E+00
   0.149E+02 -.270E+00 0.774E+03   -.150E+02 0.174E+01 -.779E+03   0.673E-01 -.178E+01 0.492E+01   -.670E-02 0.254E-02 0.147E+00
   -.120E+02 0.178E+02 0.750E+03   0.101E+02 -.178E+02 -.753E+03   0.167E+01 0.167E+00 0.278E+01   0.188E-02 -.801E-01 -.175E+00
   -.120E+02 -.178E+02 0.750E+03   0.101E+02 0.178E+02 -.753E+03   0.167E+01 -.167E+00 0.278E+01   0.188E-02 0.801E-01 -.175E+00
   0.848E+02 0.272E-12 0.234E+02   -.848E+02 0.584E-14 -.242E+02   -.276E-02 0.000E+00 0.696E+00   0.406E-01 -.478E-13 0.167E+00
   -.442E+02 0.314E-11 -.581E+03   0.443E+02 0.175E-13 0.580E+03   -.164E+00 0.000E+00 0.781E+00   0.595E-01 -.724E-12 0.159E+00
   -.518E+02 -.106E+03 -.213E+03   0.521E+02 0.106E+03 0.212E+03   -.220E+00 0.864E-01 0.780E+00   0.139E-01 -.536E-01 -.309E-01
   -.518E+02 0.106E+03 -.213E+03   0.521E+02 -.106E+03 0.212E+03   -.220E+00 -.864E-01 0.780E+00   0.139E-01 0.536E-01 -.309E-01
   -.293E+01 -.241E-12 0.314E+03   0.415E+01 -.888E-14 -.317E+03   -.119E+01 0.000E+00 0.274E+01   -.230E-01 0.193E-12 -.581E-01
   0.458E+02 0.153E-11 0.750E+03   -.465E+02 -.311E-13 -.752E+03   0.749E+00 0.000E+00 0.173E+01   0.240E-01 -.320E-13 -.181E-01
   0.670E-02 -.925E+02 0.461E+03   -.445E+00 0.923E+02 -.462E+03   0.534E+00 0.336E+00 0.131E+01   -.548E-01 -.322E-01 0.696E-01
   0.670E-02 0.925E+02 0.461E+03   -.445E+00 -.923E+02 -.462E+03   0.534E+00 -.336E+00 0.131E+01   -.548E-01 0.322E-01 0.696E-01
   -.485E+02 -.215E+03 -.741E+03   0.504E+02 0.245E+03 0.765E+03   -.200E+01 -.300E+02 -.241E+02   -.395E-01 -.145E+00 0.594E-01
   -.485E+02 0.215E+03 -.741E+03   0.504E+02 -.245E+03 0.765E+03   -.200E+01 0.300E+02 -.241E+02   -.395E-01 0.145E+00 0.594E-01
   -.405E+02 0.244E+03 -.660E+03   0.411E+02 -.278E+03 0.677E+03   -.694E+00 0.345E+02 -.173E+02   0.732E-02 -.123E+00 0.256E-01
   -.405E+02 -.244E+03 -.660E+03   0.411E+02 0.278E+03 0.677E+03   -.694E+00 -.345E+02 -.173E+02   0.732E-02 0.123E+00 0.256E-01
   0.257E+03 -.365E+02 -.347E+03   -.296E+03 0.441E+02 0.334E+03   0.393E+02 -.765E+01 0.129E+02   0.277E-02 -.586E-01 -.357E-01
   0.257E+03 0.365E+02 -.347E+03   -.296E+03 -.441E+02 0.334E+03   0.393E+02 0.765E+01 0.129E+02   0.277E-02 0.586E-01 -.357E-01
   -.650E+02 -.175E+03 -.673E+03   0.811E+02 0.200E+03 0.691E+03   -.162E+02 -.247E+02 -.178E+02   -.374E-02 -.885E-01 -.765E-01
   -.650E+02 0.175E+03 -.673E+03   0.811E+02 -.200E+03 0.691E+03   -.162E+02 0.247E+02 -.178E+02   -.374E-02 0.885E-01 -.765E-01
   -.680E+02 0.184E+03 -.625E+03   0.841E+02 -.215E+03 0.638E+03   -.161E+02 0.315E+02 -.130E+02   -.119E+00 -.108E+00 0.207E+00
   -.680E+02 -.184E+03 -.625E+03   0.841E+02 0.215E+03 0.638E+03   -.161E+02 -.315E+02 -.130E+02   -.119E+00 0.108E+00 0.207E+00
   0.248E+03 0.230E+02 -.420E+03   -.287E+03 -.286E+02 0.412E+03   0.393E+02 0.564E+01 0.799E+01   0.199E-01 -.141E+00 0.115E+00
   0.248E+03 -.230E+02 -.420E+03   -.287E+03 0.286E+02 0.412E+03   0.393E+02 -.564E+01 0.799E+01   0.199E-01 0.141E+00 0.115E+00
   -.112E+03 -.316E+02 0.797E+02   0.136E+03 0.333E+02 -.127E+03   -.245E+02 -.168E+01 0.478E+02   0.204E-01 -.283E-01 0.191E-01
   -.112E+03 0.316E+02 0.797E+02   0.136E+03 -.333E+02 -.127E+03   -.245E+02 0.168E+01 0.478E+02   0.204E-01 0.283E-01 0.191E-01
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 -----------------------------------------------------------------------------------------------
   -.396E+01 0.279E-10 -.339E+03   -.108E-11 -.804E-13 0.789E-12   0.413E+01 0.000E+00 0.336E+03   -.166E+00 0.162E-11 0.286E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.75159      8.02780      1.78480        -0.175149      0.000000      0.098719
      4.99903      8.02780      5.39062        -0.073091      0.000000     -0.087086
      5.34871     12.96908      4.51311         0.085333     -0.034516     -0.010716
      5.34871      3.08652      4.51311         0.085333      0.034516     -0.010716
      0.44136      0.00000      5.19712         0.033748      0.000000     -0.039592
      3.64734      0.00000      1.90554        -0.240005      0.000000      0.035068
      2.70237      5.20675      2.15271         0.057170      0.146312      0.078237
      2.70237     10.84885      2.15271         0.057170     -0.146312      0.078237
      9.09103     11.84680      3.44140        -0.081133     -0.004190      0.075399
      9.09103      4.20880      3.44140        -0.081133      0.004190      0.075399
      1.09876     11.71787      8.53076        -0.127238     -0.009400     -0.035272
      1.09876      4.33773      8.53076        -0.127238      0.009400     -0.035272
      8.21817      0.00000      8.88827        -0.155575      0.000000     -0.032017
      3.27407      8.02780      8.93927         0.167841      0.000000      0.095404
      6.02445     12.49049      8.37327        -0.002268     -0.075068      0.039700
      6.02445      3.56511      8.37327        -0.002268      0.075068      0.039700
      8.53357     13.38520      7.08614         0.112470     -0.285324     -0.328019
      8.53357      2.67040      7.08614         0.112470      0.285324     -0.328019
      3.73150     10.78147      7.26102         0.086328      0.218716      0.081638
      3.73150      5.27413      7.26102         0.086328     -0.218716      0.081638
      9.34556      5.32088      0.76414        -0.009295      0.310041      0.052252
      9.34556     10.73472      0.76414        -0.009295     -0.310041      0.052252
      4.69878      2.90875      0.99231        -0.134090      0.037703     -0.049231
      4.69878     13.14685      0.99231        -0.134090     -0.037703     -0.049231
      1.70317      8.02780      5.19135         0.034264      0.000000      0.149449
      7.97956      8.02780      7.97761        -0.086618      0.000000      0.109996
      2.77701     14.10239      6.19554         0.060305      0.085896     -0.065214
      2.77701      1.95321      6.19554         0.060305     -0.085896     -0.065214
      6.81202      0.00000      4.14603        -0.004604      0.000000      0.013910
      0.49456      0.00000      2.26294         0.011931      0.000000      0.144342
      5.64525      6.06393      3.23694         0.044088      0.106957      0.001532
      5.64525      9.99167      3.23694         0.044088     -0.106957      0.001532
      4.19204     11.90753      8.16121        -0.111252     -0.070284      0.095966
      4.19204      4.14807      8.16121        -0.111252      0.070284      0.095966
      8.88487     12.13026      7.86588         0.006890      0.143343      0.058552
      8.88487      3.92534      7.86588         0.006890     -0.143343      0.058552
      7.03456     13.43799      7.00210         0.049454     -0.026883      0.327361
      7.03456      2.61761      7.00210         0.049454      0.026883      0.327361
      8.98284     14.54249      7.96213        -0.076907      0.192420      0.200352
      8.98284      1.51311      7.96213        -0.076907     -0.192420      0.200352
      4.19129      9.49412      7.90989        -0.133046      0.007231      0.102175
      4.19129      6.56148      7.90989        -0.133046     -0.007231      0.102175
      2.23735     10.81217      7.27869        -0.004608     -0.089599      0.144103
      2.23735      5.24343      7.27869        -0.004608      0.089599      0.144103
      9.18492     13.46207      5.80886        -0.219522     -0.020151      0.078035
      9.18492      2.59353      5.80886        -0.219522      0.020151      0.078035
      4.26837     10.88451      5.93041         0.002966     -0.059149     -0.027110
      4.26837      5.17109      5.93041         0.002966      0.059149     -0.027110
      1.46720      8.02780      8.12917        -0.252400      0.000000     -0.125949
      7.73526     10.97087      4.99762         0.155499      0.224060      0.000767
      7.73526      5.08473      4.99762         0.155499     -0.224060      0.000767
      1.82674     13.55355      8.86496         0.195482     -0.117346      0.298626
      1.82674      2.50205      8.86496         0.195482      0.117346      0.298626
      6.60549     10.63533      8.80335         0.119863     -0.099843     -0.136847
      6.60549      5.42027      8.80335         0.119863      0.099843     -0.136847
      0.88390     10.94686      4.80174         0.246456      0.032713      0.151536
      0.88390      5.10874      4.80174         0.246456     -0.032713      0.151536
      2.95204      8.02780      2.28938         0.520858      0.000000     -0.155083
      4.20280      4.14597      0.35397         0.300344     -0.244207      0.089619
      4.20280     11.90963      0.35397         0.300344      0.244207      0.089619
      8.87587      3.93116      0.80149        -0.148275     -0.567453      0.034160
      8.87587     12.12444      0.80149        -0.148275      0.567453      0.034160
      1.08846      5.40174      0.19107         0.175493      0.060249     -0.352659
      1.08846     10.65386      0.19107         0.175493     -0.060249     -0.352659
      8.41277      6.23532      0.10574        -0.064275     -0.120849     -0.165695
      8.41277      9.82028      0.10574        -0.064275      0.120849     -0.165695
      4.34363      1.72372      0.18618         0.159470      0.202578     -0.135074
      4.34363     14.33188      0.18618         0.159470     -0.202578     -0.135074
      6.19275      2.96968      1.14134        -0.023351     -0.000347     -0.179893
      6.19275     13.08592      1.14134        -0.023351      0.000347     -0.179893
      9.45681      5.74050      2.26752        -0.093661      0.177260      0.262344
      9.45681     10.31510      2.26752        -0.093661     -0.177260      0.262344
      4.09052      2.75515      2.38175        -0.057332     -0.020548     -0.052636
      4.09052     13.30045      2.38175        -0.057332      0.020548     -0.052636
      5.08316      8.02780     10.08165        -0.069460      0.000000      0.086942
      6.33693      0.00000      9.06392         0.097202      0.000000      0.305943
      0.19098      0.00000     10.28675         0.346518      0.000000     -0.685988
      1.00244      2.82499      3.30134        -0.009152     -0.178713     -0.123425
      1.00244     13.23061      3.30134        -0.009152      0.178713     -0.123425
      5.87645     13.29397     10.25279        -0.069500     -0.118932     -0.065126
      5.87645      2.76163     10.25279        -0.069500      0.118932     -0.065126
      0.78782     10.66138     10.20747        -0.052778      0.325276     -0.127370
      0.78782      5.39422     10.20747        -0.052778     -0.325276     -0.127370
      7.61539      2.87442      3.15801         0.096645      0.170289     -0.036937
      7.61539     13.18118      3.15801         0.096645     -0.170289     -0.036937
      5.29280      0.00000      6.46380         0.030804      0.000000     -0.170098
      1.48440      8.02780      7.10530         0.079254      0.000000      0.023189
      0.49701      8.02780      8.34983         0.181698      0.000000      0.016348
      7.01292     10.50339      4.45700        -0.167665     -0.073412     -0.157260
      7.01292      5.55221      4.45700        -0.167665      0.073412     -0.157260
      8.22273     10.29462      5.49455         0.080025     -0.099656     -0.051186
      8.22273      5.76098      5.49455         0.080025      0.099656     -0.051186
      2.34283     13.77226      7.99297         0.025537      0.039666     -0.177008
      2.34283      2.28334      7.99297         0.025537     -0.039666     -0.177008
      1.04536     14.13836      8.78459        -0.287188      0.117445     -0.123100
      1.04536      1.91724      8.78459        -0.287188     -0.117445     -0.123100
      7.34487     10.17015      8.33307        -0.149934     -0.090376      0.183022
      7.34487      5.88545      8.33307        -0.149934      0.090376      0.183022
      5.82622     10.03259      8.68245         0.067272      0.029781     -0.016172
      5.82622      6.02301      8.68245         0.067272     -0.029781     -0.016172
      1.02707      9.96416      4.80531         0.090919      0.111788     -0.039827
      1.02707      6.09144      4.80531         0.090919     -0.111788     -0.039827
      1.50332     11.30078      5.47364        -0.242166     -0.120961     -0.218502
      1.50332      4.75482      5.47364        -0.242166      0.120961     -0.218502
      2.71703      8.02780      3.23632        -0.079837      0.000000      0.106850
      3.93785      8.02780      2.27355        -0.341411      0.000000      0.024055
      5.12830      8.02780     11.05517         0.074647      0.000000     -0.076400
      5.99482      8.02780      9.70419         0.052726      0.000000      0.062300
      5.65175      0.00000      7.38385        -0.123378      0.000000      0.244781
      0.17668      0.00000     11.25463         0.081158      0.000000      0.408440
      5.49726      0.00000      9.55109         0.237609      0.000000     -0.080591
      1.14239      0.00000      9.98714        -0.595085      0.000000      0.347204
      1.67551      2.67365      3.99018         0.039720      0.048945     -0.027066
      1.67551     13.38195      3.99018         0.039720     -0.048945     -0.027066
      0.93128      1.96522      2.78701        -0.076780      0.122818     -0.024559
      0.93128     14.09038      2.78701        -0.076780     -0.122818     -0.024559
      4.99538     13.25604     10.68169         0.174956      0.026760     -0.034072
      4.99538      2.79956     10.68169         0.174956     -0.026760     -0.034072
      6.30085     14.14504     10.49850        -0.163159      0.096592     -0.169012
      6.30085      1.91056     10.49850        -0.163159     -0.096592     -0.169012
      9.49339     10.44890     10.53215        -0.066716     -0.098640      0.038460
      9.49339      5.60670     10.53215        -0.066716      0.098640      0.038460
      1.38402      9.90794     10.46097         0.130001     -0.307914      0.054586
      1.38402      6.14766     10.46097         0.130001      0.307914      0.054586
      7.93604      1.95737      3.17169         0.037303     -0.088583     -0.150104
      7.93604     14.09823      3.17169         0.037303      0.088583     -0.150104
      7.03084      2.95197      2.25717         0.051915     -0.022455      0.079954
      7.03084     13.10363      2.25717         0.051915      0.022455      0.079954
      6.05431      0.00000      5.34351        -0.044262      0.000000      0.106000
      4.30860      0.00000      6.40775         0.129397      0.000000      0.175293
 -----------------------------------------------------------------------------------
    total drift:                                0.003945      0.000000      0.031554


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -663.3652014524 eV

  energy  without entropy=     -663.2973722292  energy(sigma->0) =     -663.33128684
 
 d Force = 0.4204668E-01[ 0.150E-02, 0.826E-01]  d Energy = 0.4199511E-01 0.516E-04
 d Force = 0.2915533E+03[ 0.293E+03, 0.291E+03]  d Ewald  = 0.2915524E+03 0.944E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2962860E-01  (-0.7885945E+01)
 number of electron     560.0000000 magnetization 
 augmentation part       34.5462540 magnetization 

  free energy =  -0.654478490841E+03  energy without entropy=  -0.654414570575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3301673E+00  (-0.3691140E+00)
 number of electron     560.0000003 magnetization 
 augmentation part       34.6847649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3330
  0.3330

  free energy =  -0.654808658159E+03  energy without entropy=  -0.654751760876E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.9882342E-01  (-0.2120185E+00)
 number of electron     559.9999996 magnetization 
 augmentation part       34.4415347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4814
  0.8293  0.1336

  free energy =  -0.654709834736E+03  energy without entropy=  -0.654648784368E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2879770E-01  (-0.1931337E+00)
 number of electron     560.0000004 magnetization 
 augmentation part       34.5571071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4166
  0.8211  0.3220  0.1068

  free energy =  -0.654681037035E+03  energy without entropy=  -0.654620403118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2399010E-02  (-0.3987124E-01)
 number of electron     560.0000001 magnetization 
 augmentation part       34.7160755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4994
  0.8939  0.8939  0.1216  0.0882

  free energy =  -0.654683436044E+03  energy without entropy=  -0.654641251628E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4512465E-01  (-0.7513410E-02)
 number of electron     559.9999999 magnetization 
 augmentation part       34.5783650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6758
  1.4617  1.0949  0.6094  0.1205  0.0925

  free energy =  -0.654638311390E+03  energy without entropy=  -0.654574615255E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.6714071E-03  (-0.2583954E-02)
 number of electron     560.0000000 magnetization 
 augmentation part       34.5481265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7489
  1.9641  1.0453  0.6355  0.6355  0.1208  0.0924

  free energy =  -0.654637639983E+03  energy without entropy=  -0.654570101765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.3021280E-03  (-0.6344146E-03)
 number of electron     560.0000000 magnetization 
 augmentation part       34.5481265 magnetization 

  free energy =  -0.654637942111E+03  energy without entropy=  -0.654571944654E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0755       2 -39.2488       3 -38.3950       4 -38.3950       5 -39.3162
       6 -37.3244       7 -37.0896       8 -37.0896       9 -42.2552      10 -42.2552
      11 -45.1490      12 -45.1490      13 -45.2363      14 -44.7889      15 -45.3204
      16 -45.3204      17-100.4280      18-100.4280      19-100.1944      20-100.1944
      21 -96.2088      22 -96.2088      23 -96.1969      24 -96.1969      25 -97.5818
      26 -98.2105      27 -97.4899      28 -97.4899      29 -98.1870      30 -96.0281
      31 -96.0302      32 -96.0302      33 -79.9491      34 -79.9491      35 -80.2005
      36 -80.2005      37 -80.2099      38 -80.2099      39 -80.3287      40 -80.3287
      41 -79.9944      42 -79.9944      43 -80.0584      44 -80.0584      45 -79.5467
      46 -79.5467      47 -79.3185      48 -79.3185      49 -79.8386      50 -78.6534
      51 -78.6534      52 -80.5035      53 -80.5035      54 -80.8250      55 -80.8250
      56 -78.9329      57 -78.9329      58 -77.3800      59 -75.9112      60 -75.9112
      61 -76.0473      62 -76.0473      63 -76.0174      64 -76.0174      65 -76.0065
      66 -76.0065      67 -75.8521      68 -75.8521      69 -76.2940      70 -76.2940
      71 -76.2549      72 -76.2549      73 -75.9718      74 -75.9718      75 -81.1821
      76 -79.3938      77 -82.3106      78 -78.5414      79 -78.5414      80 -82.0809
      81 -82.0809      82 -81.6092      83 -81.6092      84 -77.6194      85 -77.6194
      86 -79.8762      87 -42.5155      88 -43.2308      89 -41.3562      90 -41.3562
      91 -42.8411      92 -42.8411      93 -42.8607      94 -42.8607      95 -44.3214
      96 -44.3214      97 -44.0880      98 -44.0880      99 -44.1881     100 -44.1881
     101 -42.2572     102 -42.2572     103 -42.8789     104 -42.8789     105 -41.4053
     106 -41.2528     107 -44.9439     108 -44.5946     109 -43.3131     110 -45.9038
     111 -44.2150     112 -45.7802     113 -42.4711     114 -42.4711     115 -41.4534
     116 -41.4534     117 -45.7131     118 -45.7131     119 -45.5389     120 -45.5389
     121 -45.2258     122 -45.2258     123 -44.4647     124 -44.4647     125 -41.7990
     126 -41.7990     127 -39.5677     128 -39.5677     129 -41.2065     130 -43.1918
 
 
 
 E-fermi :  -2.1044     XC(G=0):  -4.2207     alpha+bet : -3.1975

 Fermi energy:        -2.1043938455

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0486      2.00000
      2     -31.9772      2.00000
      3     -31.1452      2.00000
      4     -31.1452      2.00000
      5     -30.0758      2.00000
      6     -29.8454      2.00000
      7     -29.8448      2.00000
      8     -29.8199      2.00000
      9     -28.8420      2.00000
     10     -28.8366      2.00000
     11     -28.6608      2.00000
     12     -28.6555      2.00000
     13     -26.8210      2.00000
     14     -26.6432      2.00000
     15     -26.6397      2.00000
     16     -26.0560      2.00000
     17     -26.0549      2.00000
     18     -25.7589      2.00000
     19     -25.4605      2.00000
     20     -25.4463      2.00000
     21     -25.1516      2.00000
     22     -25.1502      2.00000
     23     -24.8344      2.00000
     24     -24.8313      2.00000
     25     -24.7839      2.00000
     26     -24.7833      2.00000
     27     -24.6575      2.00000
     28     -24.6523      2.00000
     29     -24.6358      2.00000
     30     -24.6299      2.00000
     31     -24.6270      2.00000
     32     -24.6059      2.00000
     33     -24.5877      2.00000
     34     -24.5574      2.00000
     35     -24.4554      2.00000
     36     -24.4316      2.00000
     37     -24.4141      2.00000
     38     -24.3944      2.00000
     39     -24.3410      2.00000
     40     -24.2758      2.00000
     41     -23.6368      2.00000
     42     -23.6331      2.00000
     43     -23.2896      2.00000
     44     -23.2352      2.00000
     45     -23.2348      2.00000
     46     -23.1140      2.00000
     47     -23.1110      2.00000
     48     -22.2051      2.00000
     49     -22.2021      2.00000
     50     -22.1297      2.00000
     51     -20.7593      2.00000
     52     -20.7587      2.00000
     53     -20.6666      2.00000
     54     -20.6657      2.00000
     55     -20.5616      2.00000
     56     -20.5615      2.00000
     57     -20.4670      2.00000
     58     -20.4600      2.00000
     59     -20.3640      2.00000
     60     -20.3637      2.00000
     61     -20.3339      2.00000
     62     -20.3283      2.00000
     63     -18.1892      2.00000
     64     -17.6987      2.00000
     65     -17.2391      2.00000
     66     -17.1524      2.00000
     67     -17.0883      2.00000
     68     -15.9186      2.00000
     69     -15.9081      2.00000
     70     -15.8558      2.00000
     71     -15.5830      2.00000
     72     -15.5660      2.00000
     73     -15.5414      2.00000
     74     -15.2978      2.00000
     75     -15.2839      2.00000
     76     -15.2447      2.00000
     77     -14.9615      2.00000
     78     -14.7880      2.00000
     79     -14.7871      2.00000
     80     -14.7407      2.00000
     81     -14.7117      2.00000
     82     -14.6671      2.00000
     83     -14.6647      2.00000
     84     -14.6042      2.00000
     85     -14.5882      2.00000
     86     -14.5874      2.00000
     87     -14.5645      2.00000
     88     -14.4615      2.00000
     89     -14.3448      2.00000
     90     -13.9299      2.00000
     91     -13.9195      2.00000
     92     -13.7754      2.00000
     93     -13.6469      2.00000
     94     -13.6022      2.00000
     95     -13.5579      2.00000
     96     -13.4174      2.00000
     97     -13.4133      2.00000
     98     -13.4072      2.00000
     99     -13.4033      2.00000
    100     -13.3767      2.00000
    101     -13.3524      2.00000
    102     -13.3375      2.00000
    103     -13.3325      2.00000
    104     -13.3008      2.00000
    105     -13.2394      2.00000
    106     -13.1749      2.00000
    107     -12.7976      2.00000
    108     -12.7271      2.00000
    109     -12.6399      2.00000
    110     -12.5931      2.00000
    111     -12.3864      2.00000
    112     -12.3749      2.00000
    113     -12.3612      2.00000
    114     -12.3568      2.00000
    115     -12.1369      2.00000
    116     -12.1111      2.00000
    117     -12.0831      2.00000
    118     -12.0453      2.00000
    119     -11.6907      2.00000
    120     -11.6334      2.00000
    121     -11.5858      2.00000
    122     -11.5342      2.00000
    123     -11.5197      2.00000
    124     -11.3251      2.00000
    125     -11.2789      2.00000
    126     -11.2362      2.00000
    127     -11.2260      2.00000
    128     -11.2015      2.00000
    129     -11.1836      2.00000
    130     -11.1831      2.00000
    131     -11.0979      2.00000
    132     -11.0600      2.00000
    133     -11.0334      2.00000
    134     -10.9587      2.00000
    135     -10.8853      2.00000
    136     -10.7930      2.00000
    137     -10.7445      2.00000
    138     -10.5587      2.00000
    139     -10.5215      2.00000
    140     -10.4110      2.00000
    141     -10.1349      2.00000
    142     -10.1195      2.00000
    143     -10.1148      2.00000
    144     -10.1038      2.00000
    145     -10.0637      2.00000
    146      -9.8795      2.00000
    147      -9.5000      2.00000
    148      -9.4981      2.00000
    149      -9.4417      2.00000
    150      -9.4319      2.00000
    151      -9.1728      2.00000
    152      -9.0978      2.00000
    153      -9.0704      2.00000
    154      -9.0269      2.00000
    155      -8.9642      2.00000
    156      -8.9309      2.00000
    157      -8.8983      2.00000
    158      -8.8833      2.00000
    159      -8.8514      2.00000
    160      -8.7847      2.00000
    161      -8.7204      2.00000
    162      -8.6868      2.00000
    163      -8.6152      2.00000
    164      -8.5162      2.00000
    165      -8.4855      2.00000
    166      -8.4657      2.00000
    167      -8.4445      2.00000
    168      -8.3840      2.00000
    169      -8.3409      2.00000
    170      -8.3333      2.00000
    171      -8.3210      2.00000
    172      -8.2989      2.00000
    173      -8.2637      2.00000
    174      -8.2339      2.00000
    175      -8.2122      2.00000
    176      -8.1636      2.00000
    177      -8.0865      2.00000
    178      -8.0675      2.00000
    179      -8.0348      2.00000
    180      -7.9655      2.00000
    181      -7.8520      2.00000
    182      -7.8227      2.00000
    183      -7.8223      2.00000
    184      -7.7897      2.00000
    185      -7.6619      2.00000
    186      -7.5968      2.00000
    187      -7.5809      2.00000
    188      -7.5094      2.00000
    189      -7.4818      2.00000
    190      -7.4718      2.00000
    191      -7.3436      2.00000
    192      -7.3348      2.00000
    193      -7.3319      2.00000
    194      -7.3152      2.00000
    195      -7.2846      2.00000
    196      -7.2509      2.00000
    197      -7.2200      2.00000
    198      -6.9784      2.00000
    199      -6.9183      2.00000
    200      -6.8259      2.00000
    201      -6.8149      2.00000
    202      -6.8037      2.00000
    203      -6.7497      2.00000
    204      -6.6647      2.00000
    205      -6.6189      2.00000
    206      -6.5585      2.00000
    207      -6.5122      2.00000
    208      -6.4792      2.00000
    209      -6.4612      2.00000
    210      -6.4310      2.00000
    211      -6.3931      2.00000
    212      -6.3095      2.00000
    213      -6.2871      2.00000
    214      -6.2778      2.00000
    215      -6.1904      2.00000
    216      -6.0975      2.00000
    217      -6.0928      2.00000
    218      -6.0790      2.00000
    219      -6.0032      2.00000
    220      -5.9800      2.00000
    221      -5.8131      2.00000
    222      -5.7093      2.00000
    223      -5.6577      2.00000
    224      -5.6093      2.00000
    225      -5.6065      2.00000
    226      -5.5836      2.00000
    227      -5.5436      2.00000
    228      -5.4756      2.00000
    229      -5.4162      2.00000
    230      -5.3969      2.00000
    231      -5.3701      2.00000
    232      -5.2808      2.00000
    233      -5.2541      2.00000
    234      -5.2234      2.00000
    235      -5.1729      2.00000
    236      -5.1043      2.00000
    237      -5.0026      2.00000
    238      -4.8786      2.00000
    239      -4.7769      2.00000
    240      -4.7143      2.00000
    241      -4.6528      2.00000
    242      -4.6213      2.00000
    243      -4.5861      2.00000
    244      -4.5210      2.00000
    245      -4.5078      2.00000
    246      -4.4822      2.00000
    247      -4.3850      2.00000
    248      -4.3734      2.00000
    249      -4.3109      2.00000
    250      -4.3074      2.00000
    251      -4.2309      2.00000
    252      -4.2047      2.00000
    253      -4.1501      2.00000
    254      -4.1288      2.00000
    255      -4.0999      2.00000
    256      -4.0647      2.00000
    257      -4.0533      2.00000
    258      -4.0486      2.00000
    259      -3.9594      2.00000
    260      -3.9381      2.00000
    261      -3.8886      2.00000
    262      -3.8766      2.00000
    263      -3.8130      2.00000
    264      -3.7286      2.00000
    265      -3.6719      2.00000
    266      -3.6681      2.00000
    267      -3.6537      2.00000
    268      -3.5283      2.00000
    269      -2.5606      2.00000
    270      -2.5520      2.00000
    271      -2.4616      2.00000
    272      -2.4598      2.00000
    273      -2.4260      2.00000
    274      -2.4248      2.00000
    275      -2.3267      2.00000
    276      -2.3066      2.00000
    277      -2.2577      1.99999
    278      -2.2160      1.99841
    279      -2.1868      1.98031
    280      -2.1077      1.07552
    281      -2.0768      0.43526
    282      -2.0471      0.10517
    283      -1.1941      0.00000
    284      -0.7729      0.00000
    285      -0.3884      0.00000
    286      -0.2899      0.00000
    287      -0.2080      0.00000
    288       0.0012      0.00000
    289       0.0856      0.00000
    290       0.4914      0.00000
    291       0.5235      0.00000
    292       0.6882      0.00000
    293       0.7938      0.00000
    294       1.1258      0.00000
    295       1.1937      0.00000
    296       1.2917      0.00000
    297       1.3700      0.00000
    298       1.4013      0.00000
    299       1.5905      0.00000
    300       1.6540      0.00000
    301       1.7582      0.00000
    302       1.7636      0.00000
    303       1.7857      0.00000
    304       1.8478      0.00000
    305       1.9948      0.00000
    306       1.9982      0.00000
    307       2.0639      0.00000
    308       2.0969      0.00000
    309       2.1812      0.00000
    310       2.2722      0.00000
    311       2.3240      0.00000
    312       2.4181      0.00000
    313       2.4857      0.00000
    314       2.5067      0.00000
    315       2.5494      0.00000
    316       2.5716      0.00000
    317       2.6478      0.00000
    318       2.6562      0.00000
    319       2.6877      0.00000
    320       2.6947      0.00000
    321       2.7577      0.00000
    322       2.8383      0.00000
    323       2.8771      0.00000
    324       2.8947      0.00000
    325       2.9440      0.00000
    326       2.9921      0.00000
    327       3.0647      0.00000
    328       3.0839      0.00000
    329       3.0931      0.00000
    330       3.0994      0.00000
    331       3.1583      0.00000
    332       3.1754      0.00000
    333       3.1829      0.00000
    334       3.2435      0.00000
    335       3.3069      0.00000
    336       3.3143      0.00000
    337       3.3642      0.00000
    338       3.3652      0.00000
    339       3.4163      0.00000
    340       3.4601      0.00000
    341       3.5291      0.00000
    342       3.5455      0.00000
    343       3.5606      0.00000
    344       3.6766      0.00000
    345       3.6962      0.00000
    346       3.7310      0.00000
    347       3.7364      0.00000
    348       3.7908      0.00000
    349       3.8808      0.00000
    350       3.9042      0.00000
    351       3.9661      0.00000
    352       3.9718      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0486      2.00000
      2     -31.9772      2.00000
      3     -31.1452      2.00000
      4     -31.1452      2.00000
      5     -30.0758      2.00000
      6     -29.8453      2.00000
      7     -29.8448      2.00000
      8     -29.8199      2.00000
      9     -28.8418      2.00000
     10     -28.8365      2.00000
     11     -28.6610      2.00000
     12     -28.6556      2.00000
     13     -26.8210      2.00000
     14     -26.6432      2.00000
     15     -26.6397      2.00000
     16     -26.0560      2.00000
     17     -26.0549      2.00000
     18     -25.7589      2.00000
     19     -25.4606      2.00000
     20     -25.4464      2.00000
     21     -25.1521      2.00000
     22     -25.1507      2.00000
     23     -24.8345      2.00000
     24     -24.8314      2.00000
     25     -24.7834      2.00000
     26     -24.7830      2.00000
     27     -24.6573      2.00000
     28     -24.6521      2.00000
     29     -24.6341      2.00000
     30     -24.6190      2.00000
     31     -24.6156      2.00000
     32     -24.6113      2.00000
     33     -24.5985      2.00000
     34     -24.5617      2.00000
     35     -24.4555      2.00000
     36     -24.4327      2.00000
     37     -24.4153      2.00000
     38     -24.3949      2.00000
     39     -24.3411      2.00000
     40     -24.2756      2.00000
     41     -23.6368      2.00000
     42     -23.6331      2.00000
     43     -23.2896      2.00000
     44     -23.2352      2.00000
     45     -23.2348      2.00000
     46     -23.1143      2.00000
     47     -23.1113      2.00000
     48     -22.2046      2.00000
     49     -22.2017      2.00000
     50     -22.1297      2.00000
     51     -20.7592      2.00000
     52     -20.7586      2.00000
     53     -20.6662      2.00000
     54     -20.6653      2.00000
     55     -20.5631      2.00000
     56     -20.5630      2.00000
     57     -20.4664      2.00000
     58     -20.4594      2.00000
     59     -20.3641      2.00000
     60     -20.3640      2.00000
     61     -20.3334      2.00000
     62     -20.3279      2.00000
     63     -18.1889      2.00000
     64     -17.6985      2.00000
     65     -17.2394      2.00000
     66     -17.1531      2.00000
     67     -17.0880      2.00000
     68     -15.9185      2.00000
     69     -15.9080      2.00000
     70     -15.8557      2.00000
     71     -15.5838      2.00000
     72     -15.5653      2.00000
     73     -15.5412      2.00000
     74     -15.2976      2.00000
     75     -15.2839      2.00000
     76     -15.2449      2.00000
     77     -14.9584      2.00000
     78     -14.7862      2.00000
     79     -14.7697      2.00000
     80     -14.7553      2.00000
     81     -14.7175      2.00000
     82     -14.6672      2.00000
     83     -14.6648      2.00000
     84     -14.6127      2.00000
     85     -14.5933      2.00000
     86     -14.5749      2.00000
     87     -14.5587      2.00000
     88     -14.4656      2.00000
     89     -14.3496      2.00000
     90     -13.9325      2.00000
     91     -13.9223      2.00000
     92     -13.7756      2.00000
     93     -13.6470      2.00000
     94     -13.6024      2.00000
     95     -13.5578      2.00000
     96     -13.4188      2.00000
     97     -13.4130      2.00000
     98     -13.4098      2.00000
     99     -13.4022      2.00000
    100     -13.3807      2.00000
    101     -13.3510      2.00000
    102     -13.3397      2.00000
    103     -13.3203      2.00000
    104     -13.3062      2.00000
    105     -13.2258      2.00000
    106     -13.1591      2.00000
    107     -12.7864      2.00000
    108     -12.7438      2.00000
    109     -12.6726      2.00000
    110     -12.5895      2.00000
    111     -12.4268      2.00000
    112     -12.4040      2.00000
    113     -12.2720      2.00000
    114     -12.2470      2.00000
    115     -12.2040      2.00000
    116     -12.1769      2.00000
    117     -12.0949      2.00000
    118     -12.0298      2.00000
    119     -11.6866      2.00000
    120     -11.6361      2.00000
    121     -11.5854      2.00000
    122     -11.5515      2.00000
    123     -11.5279      2.00000
    124     -11.3235      2.00000
    125     -11.2806      2.00000
    126     -11.2314      2.00000
    127     -11.2220      2.00000
    128     -11.1982      2.00000
    129     -11.1760      2.00000
    130     -11.1709      2.00000
    131     -11.0863      2.00000
    132     -11.0475      2.00000
    133     -11.0452      2.00000
    134     -10.9508      2.00000
    135     -10.8636      2.00000
    136     -10.8145      2.00000
    137     -10.7717      2.00000
    138     -10.5726      2.00000
    139     -10.5228      2.00000
    140     -10.4096      2.00000
    141     -10.1366      2.00000
    142     -10.1209      2.00000
    143     -10.1193      2.00000
    144     -10.1075      2.00000
    145     -10.0484      2.00000
    146      -9.8725      2.00000
    147      -9.5051      2.00000
    148      -9.5032      2.00000
    149      -9.3697      2.00000
    150      -9.3576      2.00000
    151      -9.1716      2.00000
    152      -9.1132      2.00000
    153      -9.0876      2.00000
    154      -9.0618      2.00000
    155      -9.0545      2.00000
    156      -8.9576      2.00000
    157      -8.9471      2.00000
    158      -8.8225      2.00000
    159      -8.8128      2.00000
    160      -8.7806      2.00000
    161      -8.7547      2.00000
    162      -8.6358      2.00000
    163      -8.5904      2.00000
    164      -8.5673      2.00000
    165      -8.4878      2.00000
    166      -8.4383      2.00000
    167      -8.4314      2.00000
    168      -8.4023      2.00000
    169      -8.3720      2.00000
    170      -8.3674      2.00000
    171      -8.3311      2.00000
    172      -8.2669      2.00000
    173      -8.2509      2.00000
    174      -8.2242      2.00000
    175      -8.1881      2.00000
    176      -8.1700      2.00000
    177      -8.0795      2.00000
    178      -8.0663      2.00000
    179      -8.0282      2.00000
    180      -7.9580      2.00000
    181      -7.8454      2.00000
    182      -7.8216      2.00000
    183      -7.7743      2.00000
    184      -7.7551      2.00000
    185      -7.7167      2.00000
    186      -7.6084      2.00000
    187      -7.5848      2.00000
    188      -7.5095      2.00000
    189      -7.4907      2.00000
    190      -7.4772      2.00000
    191      -7.3471      2.00000
    192      -7.3392      2.00000
    193      -7.3353      2.00000
    194      -7.3226      2.00000
    195      -7.2792      2.00000
    196      -7.2426      2.00000
    197      -7.2098      2.00000
    198      -6.9826      2.00000
    199      -6.9092      2.00000
    200      -6.8456      2.00000
    201      -6.8260      2.00000
    202      -6.8118      2.00000
    203      -6.7504      2.00000
    204      -6.6903      2.00000
    205      -6.6100      2.00000
    206      -6.5825      2.00000
    207      -6.5072      2.00000
    208      -6.4605      2.00000
    209      -6.4450      2.00000
    210      -6.4141      2.00000
    211      -6.3907      2.00000
    212      -6.3419      2.00000
    213      -6.3141      2.00000
    214      -6.2836      2.00000
    215      -6.1915      2.00000
    216      -6.1012      2.00000
    217      -6.0587      2.00000
    218      -6.0562      2.00000
    219      -5.9886      2.00000
    220      -5.9777      2.00000
    221      -5.8176      2.00000
    222      -5.7165      2.00000
    223      -5.6538      2.00000
    224      -5.6416      2.00000
    225      -5.6341      2.00000
    226      -5.5616      2.00000
    227      -5.4997      2.00000
    228      -5.4500      2.00000
    229      -5.4155      2.00000
    230      -5.3885      2.00000
    231      -5.3665      2.00000
    232      -5.2848      2.00000
    233      -5.2485      2.00000
    234      -5.2279      2.00000
    235      -5.1767      2.00000
    236      -5.1245      2.00000
    237      -5.0165      2.00000
    238      -4.8800      2.00000
    239      -4.7686      2.00000
    240      -4.6924      2.00000
    241      -4.6480      2.00000
    242      -4.6199      2.00000
    243      -4.5767      2.00000
    244      -4.5623      2.00000
    245      -4.5510      2.00000
    246      -4.4601      2.00000
    247      -4.4019      2.00000
    248      -4.4016      2.00000
    249      -4.3252      2.00000
    250      -4.2974      2.00000
    251      -4.2006      2.00000
    252      -4.1983      2.00000
    253      -4.1609      2.00000
    254      -4.1240      2.00000
    255      -4.1134      2.00000
    256      -4.0951      2.00000
    257      -4.0433      2.00000
    258      -4.0332      2.00000
    259      -3.9829      2.00000
    260      -3.9362      2.00000
    261      -3.9132      2.00000
    262      -3.8769      2.00000
    263      -3.8125      2.00000
    264      -3.7305      2.00000
    265      -3.6714      2.00000
    266      -3.6687      2.00000
    267      -3.6575      2.00000
    268      -3.5272      2.00000
    269      -2.5591      2.00000
    270      -2.5517      2.00000
    271      -2.4561      2.00000
    272      -2.4537      2.00000
    273      -2.4045      2.00000
    274      -2.4025      2.00000
    275      -2.3067      2.00000
    276      -2.2490      1.99996
    277      -2.1895      1.98389
    278      -2.1536      1.83605
    279      -2.1482      1.78428
    280      -2.1308      1.54544
    281      -2.1159      1.25573
    282      -1.9085      0.00000
    283      -1.4688      0.00000
    284      -0.8798      0.00000
    285      -0.8341      0.00000
    286      -0.7757      0.00000
    287       0.3214      0.00000
    288       0.3753      0.00000
    289       0.5733      0.00000
    290       0.5816      0.00000
    291       0.6985      0.00000
    292       0.7922      0.00000
    293       0.8228      0.00000
    294       0.9518      0.00000
    295       1.0382      0.00000
    296       1.1062      0.00000
    297       1.3547      0.00000
    298       1.4560      0.00000
    299       1.5946      0.00000
    300       1.6764      0.00000
    301       1.7418      0.00000
    302       1.9119      0.00000
    303       1.9134      0.00000
    304       1.9283      0.00000
    305       1.9657      0.00000
    306       2.0484      0.00000
    307       2.0620      0.00000
    308       2.1284      0.00000
    309       2.1731      0.00000
    310       2.1879      0.00000
    311       2.3933      0.00000
    312       2.3987      0.00000
    313       2.4395      0.00000
    314       2.4618      0.00000
    315       2.4650      0.00000
    316       2.5554      0.00000
    317       2.6114      0.00000
    318       2.6716      0.00000
    319       2.6916      0.00000
    320       2.7549      0.00000
    321       2.7707      0.00000
    322       2.7902      0.00000
    323       2.8100      0.00000
    324       2.8509      0.00000
    325       2.9010      0.00000
    326       2.9351      0.00000
    327       2.9430      0.00000
    328       2.9686      0.00000
    329       3.0303      0.00000
    330       3.0723      0.00000
    331       3.0877      0.00000
    332       3.1444      0.00000
    333       3.1798      0.00000
    334       3.3092      0.00000
    335       3.3391      0.00000
    336       3.3661      0.00000
    337       3.3676      0.00000
    338       3.4285      0.00000
    339       3.4421      0.00000
    340       3.4946      0.00000
    341       3.5383      0.00000
    342       3.5630      0.00000
    343       3.5910      0.00000
    344       3.6869      0.00000
    345       3.6873      0.00000
    346       3.6999      0.00000
    347       3.7290      0.00000
    348       3.7998      0.00000
    349       3.8167      0.00000
    350       3.8252      0.00000
    351       3.8599      0.00000
    352       3.9067      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.674  -0.228   0.000  -0.004   0.000   0.000  -0.004   0.000
 -0.228  -1.909   0.000  -0.007   0.002   0.000  -0.007   0.002
  0.000   0.000 -17.199  -0.000   0.000 -16.937  -0.000   0.000
 -0.004  -0.007  -0.000 -17.211  -0.006  -0.000 -16.948  -0.006
  0.000   0.002   0.000  -0.006 -17.214   0.000  -0.006 -16.952
  0.000   0.000 -16.937  -0.000   0.000 -16.672  -0.000   0.000
 -0.004  -0.007  -0.000 -16.948  -0.006  -0.000 -16.682  -0.006
  0.000   0.002   0.000  -0.006 -16.952   0.000  -0.006 -16.686
  0.000   0.000   0.001  -0.000  -0.000   0.001  -0.000  -0.000
 -0.000  -0.000  -0.005  -0.000  -0.000  -0.005  -0.000  -0.000
 -0.002  -0.000  -0.000  -0.008  -0.001  -0.000  -0.007  -0.001
 -0.005  -0.001  -0.000   0.001  -0.006  -0.000   0.001  -0.005
 -0.006  -0.001  -0.000  -0.000   0.002  -0.000  -0.000   0.001
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.108   0.038   0.000   0.109  -0.038   0.000   0.000   0.001   0.004   0.004
 -0.003   0.259   0.000   0.288  -0.145   0.000  -0.221   0.120   0.000   0.000  -0.002  -0.021  -0.021
  0.000   0.000   4.388   0.000   0.000  -2.293   0.000   0.000  -0.063   0.108   0.000   0.000   0.000
 -0.108   0.288   0.000   3.415  -0.743   0.000  -1.462   0.659   0.000   0.000   0.052  -0.042  -0.056
  0.038  -0.145   0.000  -0.743   2.823   0.000   0.658  -0.925   0.000   0.000   0.003  -0.001   0.021
  0.000   0.000  -2.293   0.000   0.000   2.215   0.000   0.000   0.054  -0.088   0.000   0.000   0.000
  0.109  -0.221   0.000  -1.462   0.658   0.000   1.518  -0.577   0.000   0.000  -0.034   0.035   0.050
 -0.038   0.120   0.000   0.659  -0.925   0.000  -0.577   1.036   0.000   0.000  -0.001   0.009  -0.022
  0.000   0.000  -0.063   0.000   0.000   0.054   0.000   0.000   0.009  -0.005   0.000   0.000   0.000
  0.000   0.000   0.108   0.000   0.000  -0.088   0.000   0.000  -0.005   0.016   0.000   0.000   0.000
  0.001  -0.002   0.000   0.052   0.003   0.000  -0.034  -0.001   0.000   0.000   0.003  -0.002  -0.000
  0.004  -0.021   0.000  -0.042  -0.001   0.000   0.035   0.009   0.000   0.000  -0.002   0.005   0.001
  0.004  -0.021   0.000  -0.056   0.021   0.000   0.050  -0.022   0.000   0.000  -0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194477
  Edisp (eV):   -8.83809

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  101262.84793100115.65640************    -0.00000     0.00000   142.77467
  Hartree110302.25547109699.50694-98465.54961    -0.00000    -0.00000   210.30982
  E(xc)   -2502.34398 -2505.42757 -2503.16387    -0.00000     0.00000     0.90036
  Local  ************************202755.45158    -0.00000     0.00000  -348.72256
  n-local  -661.89284  -671.24346  -677.89503    -0.00000     0.00000   -10.41058
  augment   147.27914   160.30567   161.03510    -0.00000     0.00000    -0.89238
  Kinetic 10102.69226 10309.93227 10277.64274    -0.00000    -0.00000     2.69207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.06393    -9.33801    -7.06195    -0.00000     0.00000    -0.01741
  -------------------------------------------------------------------------------------
  Total       4.96692     8.99550    -0.66483     0.00000     0.00000    -3.36601
  in kB       2.15983     3.91163    -0.28910     0.00000     0.00000    -1.46368
  external pressure =        1.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.147E+03 0.132E-11 0.790E+03   -.147E+03 0.204E-13 -.792E+03   -.998E+00 0.000E+00 0.278E+01   0.450E+00 -.111E-13 -.961E+00
   -.121E+03 0.530E-11 -.116E+02   0.121E+03 -.559E-14 0.890E+01   0.308E+00 0.000E+00 0.330E+01   0.751E-01 0.360E-12 -.824E+00
   0.537E+02 -.780E+02 0.109E+03   -.539E+02 0.772E+02 -.112E+03   0.158E+00 0.724E+00 0.377E+01   0.431E-01 -.613E-01 -.499E+00
   0.537E+02 0.780E+02 0.109E+03   -.539E+02 -.772E+02 -.112E+03   0.158E+00 -.724E+00 0.377E+01   0.431E-01 0.613E-01 -.499E+00
   -.895E+02 0.218E-11 0.407E+02   0.904E+02 0.533E-13 -.425E+02   -.744E+00 0.000E+00 0.228E+01   -.222E-01 -.124E-11 -.519E+00
   0.933E+02 -.467E-12 0.780E+03   -.928E+02 0.977E-14 -.785E+03   -.491E+00 0.000E+00 0.423E+01   -.200E+00 -.134E-11 -.930E-01
   -.643E+02 -.101E+03 0.756E+03   0.653E+02 0.101E+03 -.759E+03   -.263E+00 0.254E+00 0.385E+01   -.601E+00 0.230E+00 -.742E+00
   -.643E+02 0.101E+03 0.756E+03   0.653E+02 -.101E+03 -.759E+03   -.263E+00 -.254E+00 0.385E+01   -.601E+00 -.230E+00 -.742E+00
   0.765E+01 -.108E+01 0.928E+02   -.752E+01 0.628E+00 -.942E+02   -.258E+00 0.531E+00 0.165E+01   0.117E-01 -.431E-01 -.238E+00
   0.765E+01 0.108E+01 0.928E+02   -.752E+01 -.628E+00 -.942E+02   -.258E+00 -.531E+00 0.165E+01   0.117E-01 0.431E-01 -.238E+00
   0.590E+01 0.148E+02 -.235E+03   -.572E+01 -.143E+02 0.234E+03   -.200E+00 -.595E+00 0.729E+00   -.234E-01 0.854E-01 -.128E+00
   0.590E+01 -.148E+02 -.235E+03   -.572E+01 0.143E+02 0.234E+03   -.200E+00 0.595E+00 0.729E+00   -.234E-01 -.854E-01 -.128E+00
   0.113E+02 0.500E-13 -.257E+03   -.122E+02 -.105E-13 0.255E+03   0.814E+00 0.000E+00 0.151E+01   -.747E-02 -.160E-13 -.630E-01
   0.278E+02 -.342E-12 -.283E+03   -.280E+02 -.644E-14 0.282E+03   0.176E+00 0.000E+00 0.149E+01   0.767E-01 -.247E-13 -.179E+00
   0.324E+01 -.213E+02 -.213E+03   -.386E+01 0.197E+02 0.213E+03   0.583E+00 0.142E+01 0.540E+00   0.114E-01 0.393E-01 -.896E-01
   0.324E+01 0.213E+02 -.213E+03   -.386E+01 -.197E+02 0.213E+03   0.583E+00 -.142E+01 0.540E+00   0.114E-01 -.393E-01 -.896E-01
   0.170E+02 0.440E+01 -.388E+03   -.143E+02 -.467E+01 0.381E+03   -.289E+01 0.468E-01 0.742E+01   -.209E-01 0.401E-01 -.368E+00
   0.170E+02 -.440E+01 -.388E+03   -.143E+02 0.467E+01 0.381E+03   -.289E+01 -.468E-01 0.742E+01   -.209E-01 -.401E-01 -.368E+00
   0.690E+01 -.681E+01 -.414E+03   -.458E+01 0.755E+01 0.408E+03   -.232E+01 -.808E+00 0.660E+01   0.742E-01 0.175E+00 -.526E+00
   0.690E+01 0.681E+01 -.414E+03   -.458E+01 -.755E+01 0.408E+03   -.232E+01 0.808E+00 0.660E+01   0.742E-01 -.175E+00 -.526E+00
   0.124E+02 -.722E+00 0.771E+03   -.127E+02 -.620E+00 -.776E+03   0.155E+00 0.144E+01 0.523E+01   0.758E-01 -.763E-01 -.619E+00
   0.124E+02 0.722E+00 0.771E+03   -.127E+02 0.620E+00 -.776E+03   0.155E+00 -.144E+01 0.523E+01   0.758E-01 0.763E-01 -.619E+00
   -.116E+02 0.205E+02 0.745E+03   0.975E+01 -.206E+02 -.748E+03   0.171E+01 -.194E+00 0.304E+01   -.906E-02 0.203E+00 0.451E-01
   -.116E+02 -.205E+02 0.745E+03   0.975E+01 0.206E+02 -.748E+03   0.171E+01 0.194E+00 0.304E+01   -.906E-02 -.203E+00 0.451E-01
   0.860E+02 0.113E-11 0.248E+02   -.859E+02 -.247E-14 -.246E+02   -.165E-01 0.000E+00 0.621E+00   -.554E-01 0.367E-12 -.763E+00
   -.431E+02 -.350E-11 -.585E+03   0.433E+02 -.162E-13 0.585E+03   -.194E+00 0.000E+00 0.752E+00   -.109E+00 -.315E-12 -.501E+00
   -.520E+02 -.105E+03 -.212E+03   0.523E+02 0.106E+03 0.212E+03   -.215E+00 0.107E+00 0.795E+00   0.817E-03 0.261E-01 -.413E+00
   -.520E+02 0.105E+03 -.212E+03   0.523E+02 -.106E+03 0.212E+03   -.215E+00 -.107E+00 0.795E+00   0.817E-03 -.261E-01 -.413E+00
   -.111E+01 -.283E-12 0.311E+03   0.228E+01 -.124E-13 -.314E+03   -.136E+01 0.000E+00 0.292E+01   0.776E-01 -.115E-11 -.306E+00
   0.453E+02 -.181E-11 0.746E+03   -.459E+02 -.302E-13 -.747E+03   0.736E+00 0.000E+00 0.168E+01   -.711E-01 -.547E-12 -.274E+00
   -.540E+00 -.917E+02 0.457E+03   -.969E-01 0.915E+02 -.457E+03   0.542E+00 0.307E+00 0.127E+01   0.133E+00 0.911E-01 -.505E+00
   -.540E+00 0.917E+02 0.457E+03   -.969E-01 -.915E+02 -.457E+03   0.542E+00 -.307E+00 0.127E+01   0.133E+00 -.911E-01 -.505E+00
   -.474E+02 -.216E+03 -.742E+03   0.490E+02 0.245E+03 0.767E+03   -.172E+01 -.299E+02 -.246E+02   0.918E-01 0.199E+00 -.357E+00
   -.474E+02 0.216E+03 -.742E+03   0.490E+02 -.245E+03 0.767E+03   -.172E+01 0.299E+02 -.246E+02   0.918E-01 -.199E+00 -.357E+00
   -.402E+02 0.245E+03 -.659E+03   0.406E+02 -.279E+03 0.677E+03   -.251E+00 0.345E+02 -.176E+02   -.710E-01 0.123E+00 -.391E+00
   -.402E+02 -.245E+03 -.659E+03   0.406E+02 0.279E+03 0.677E+03   -.251E+00 -.345E+02 -.176E+02   -.710E-01 -.123E+00 -.391E+00
   0.258E+03 -.374E+02 -.343E+03   -.297E+03 0.451E+02 0.331E+03   0.392E+02 -.782E+01 0.128E+02   0.913E-02 0.397E-01 -.337E+00
   0.258E+03 0.374E+02 -.343E+03   -.297E+03 -.451E+02 0.331E+03   0.392E+02 0.782E+01 0.128E+02   0.913E-02 -.397E-01 -.337E+00
   -.638E+02 -.174E+03 -.672E+03   0.795E+02 0.199E+03 0.690E+03   -.158E+02 -.245E+02 -.179E+02   -.299E-01 0.289E-01 -.301E+00
   -.638E+02 0.174E+03 -.672E+03   0.795E+02 -.199E+03 0.690E+03   -.158E+02 0.245E+02 -.179E+02   -.299E-01 -.289E-01 -.301E+00
   -.670E+02 0.184E+03 -.624E+03   0.824E+02 -.216E+03 0.638E+03   -.158E+02 0.315E+02 -.130E+02   0.227E+00 0.183E+00 -.627E+00
   -.670E+02 -.184E+03 -.624E+03   0.824E+02 0.216E+03 0.638E+03   -.158E+02 -.315E+02 -.130E+02   0.227E+00 -.183E+00 -.627E+00
   0.250E+03 0.225E+02 -.414E+03   -.289E+03 -.286E+02 0.407E+03   0.393E+02 0.590E+01 0.834E+01   -.768E-02 0.191E+00 -.595E+00
   0.250E+03 -.225E+02 -.414E+03   -.289E+03 0.286E+02 0.407E+03   0.393E+02 -.590E+01 0.834E+01   -.768E-02 -.191E+00 -.595E+00
   -.114E+03 -.316E+02 0.808E+02   0.139E+03 0.336E+02 -.129E+03   -.250E+02 -.192E+01 0.482E+02   -.110E-01 -.610E-02 -.402E+00
   -.114E+03 0.316E+02 0.808E+02   0.139E+03 -.336E+02 -.129E+03   -.250E+02 0.192E+01 0.482E+02   -.110E-01 0.610E-02 -.402E+00
   -.911E+02 -.508E+01 0.892E+02   0.111E+03 0.792E+01 -.139E+03   -.195E+02 -.286E+01 0.498E+02   0.341E-01 0.597E-01 -.492E+00
   -.911E+02 0.508E+01 0.892E+02   0.111E+03 -.792E+01 -.139E+03   -.195E+02 0.286E+01 0.498E+02   0.341E-01 -.597E-01 -.492E+00
   0.729E+02 -.245E-11 -.625E+03   -.503E+02 -.925E-14 0.643E+03   -.225E+02 0.000E+00 -.173E+02   -.290E+00 -.108E-12 -.950E+00
   0.695E+01 0.899E+02 -.126E+02   -.711E+01 -.513E+02 0.130E+02   0.268E+00 -.385E+02 0.127E+00   0.567E-01 -.634E-02 -.532E+00
   0.695E+01 -.899E+02 -.126E+02   -.711E+01 0.513E+02 0.130E+02   0.268E+00 0.385E+02 0.127E+00   0.567E-01 0.634E-02 -.532E+00
   -.938E+02 -.390E+02 -.814E+03   0.112E+03 0.216E+02 0.842E+03   -.181E+02 0.172E+02 -.272E+02   -.199E-02 0.146E+00 -.245E+00
   -.938E+02 0.390E+02 -.814E+03   0.112E+03 -.216E+02 0.842E+03   -.181E+02 -.172E+02 -.272E+02   -.199E-02 -.146E+00 -.245E+00
   -.827E+02 0.109E+02 -.755E+03   0.867E+02 0.158E+02 0.777E+03   -.405E+01 -.267E+02 -.220E+02   0.353E-01 0.137E+00 -.280E+00
   -.827E+02 -.109E+02 -.755E+03   0.867E+02 -.158E+02 0.777E+03   -.405E+01 0.267E+02 -.220E+02   0.353E-01 -.137E+00 -.280E+00
   0.204E+02 0.523E+02 0.640E+02   -.440E+02 -.351E+02 -.856E+02   0.238E+02 -.173E+02 0.222E+02   -.559E-01 -.477E-02 -.606E+00
   0.204E+02 -.523E+02 0.640E+02   -.440E+02 0.351E+02 -.856E+02   0.238E+02 0.173E+02 0.222E+02   -.559E-01 0.477E-02 -.606E+00
   -.650E+01 0.331E-11 0.602E+03   -.219E+02 -.282E-14 -.638E+03   0.287E+02 0.000E+00 0.369E+02   -.181E+00 0.129E-12 -.481E+00
   0.488E+02 -.242E+03 0.973E+03   -.628E+02 0.281E+03 -.997E+03   0.144E+02 -.401E+02 0.247E+02   -.154E+00 0.329E+00 -.746E-01
   0.488E+02 0.242E+03 0.973E+03   -.628E+02 -.281E+03 -.997E+03   0.144E+02 0.401E+02 0.247E+02   -.154E+00 -.329E+00 -.746E-01
   0.658E+02 0.321E+03 0.812E+03   -.817E+02 -.369E+03 -.814E+03   0.156E+02 0.463E+02 0.296E+01   0.274E+00 0.708E+00 -.229E+00
   0.658E+02 -.321E+03 0.812E+03   -.817E+02 0.369E+03 -.814E+03   0.156E+02 -.463E+02 0.296E+01   0.274E+00 -.708E+00 -.229E+00
   -.243E+03 -.314E+02 0.984E+03   0.288E+03 0.340E+02 -.101E+04   -.438E+02 -.259E+01 0.232E+02   -.635E+00 0.108E+00 0.100E+00
   -.243E+03 0.314E+02 0.984E+03   0.288E+03 -.340E+02 -.101E+04   -.438E+02 0.259E+01 0.232E+02   -.635E+00 -.108E+00 0.100E+00
   0.208E+03 -.145E+03 0.983E+03   -.241E+03 0.174E+03 -.101E+04   0.320E+02 -.284E+02 0.259E+02   0.491E+00 -.175E+00 0.139E+00
   0.208E+03 0.145E+03 0.983E+03   -.241E+03 -.174E+03 -.101E+04   0.320E+02 0.284E+02 0.259E+02   0.491E+00 0.175E+00 0.139E+00
   0.576E+02 0.220E+03 0.101E+04   -.677E+02 -.257E+03 -.104E+04   0.103E+02 0.366E+02 0.303E+02   -.764E-01 0.724E-01 -.739E-01
   0.576E+02 -.220E+03 0.101E+04   -.677E+02 0.257E+03 -.104E+04   0.103E+02 -.366E+02 0.303E+02   -.764E-01 -.724E-01 -.739E-01
   -.240E+03 0.439E+02 0.762E+03   0.281E+03 -.425E+02 -.770E+03   -.407E+02 -.183E+01 0.735E+01   0.435E+00 0.330E+00 -.136E+00
   -.240E+03 -.439E+02 0.762E+03   0.281E+03 0.425E+02 -.770E+03   -.407E+02 0.183E+01 0.735E+01   0.435E+00 -.330E+00 -.136E+00
   0.161E+01 -.135E+03 0.287E+03   0.287E+01 0.153E+03 -.257E+03   -.446E+01 -.178E+02 -.290E+02   -.292E-01 -.985E-01 -.104E+01
   0.161E+01 0.135E+03 0.287E+03   0.287E+01 -.153E+03 -.257E+03   -.446E+01 0.178E+02 -.290E+02   -.292E-01 0.985E-01 -.104E+01
   0.129E+03 0.762E+02 0.295E+03   -.146E+03 -.805E+02 -.261E+03   0.178E+02 0.404E+01 -.346E+02   -.124E+00 0.137E+00 -.806E-01
   0.129E+03 -.762E+02 0.295E+03   -.146E+03 0.805E+02 -.261E+03   0.178E+02 -.404E+01 -.346E+02   -.124E+00 -.137E+00 -.806E-01
   0.541E+01 0.160E-11 -.886E+03   -.361E+02 0.689E-14 0.866E+03   0.301E+02 0.000E+00 0.203E+02   0.567E+00 -.441E-12 -.161E+00
   0.558E+02 -.821E-12 -.739E+03   -.351E+02 0.241E-13 0.723E+03   -.205E+02 0.000E+00 0.171E+02   -.223E-01 -.211E-13 -.224E+00
   -.154E+02 0.326E-12 -.873E+03   -.122E+02 0.833E-14 0.852E+03   0.277E+02 0.000E+00 0.215E+02   -.526E-01 0.804E-12 -.651E-01
   -.181E+02 0.574E+02 0.383E+03   0.185E+01 -.295E+02 -.394E+03   0.164E+02 -.283E+02 0.111E+02   -.135E+00 0.204E+00 -.510E+00
   -.181E+02 -.574E+02 0.383E+03   0.185E+01 0.295E+02 -.394E+03   0.164E+02 0.283E+02 0.111E+02   -.135E+00 -.204E+00 -.510E+00
   0.791E+01 0.148E+02 -.861E+03   0.923E+01 -.420E+02 0.844E+03   -.172E+02 0.270E+02 0.170E+02   0.297E-01 0.764E-01 -.617E-01
   0.791E+01 -.148E+02 -.861E+03   0.923E+01 0.420E+02 0.844E+03   -.172E+02 -.270E+02 0.170E+02   0.297E-01 -.764E-01 -.617E-01
   0.901E+01 -.817E+01 -.858E+03   0.374E+01 0.348E+02 0.847E+03   -.125E+02 -.271E+02 0.115E+02   -.322E+00 0.586E+00 -.154E+00
   0.901E+01 0.817E+01 -.858E+03   0.374E+01 -.348E+02 0.847E+03   -.125E+02 0.271E+02 0.115E+02   -.322E+00 -.586E+00 -.154E+00
   -.348E+02 0.516E+02 0.357E+03   0.296E+02 -.262E+02 -.340E+03   0.504E+01 -.256E+02 -.170E+02   0.218E+00 0.206E+00 -.443E+00
   -.348E+02 -.516E+02 0.357E+03   0.296E+02 0.262E+02 -.340E+03   0.504E+01 0.256E+02 -.170E+02   0.218E+00 -.206E+00 -.443E+00
   0.692E+02 0.453E-12 -.249E+03   -.524E+02 -.311E-14 0.227E+03   -.166E+02 0.000E+00 0.227E+02   -.262E-02 -.104E-11 -.285E+00
   0.183E+02 0.690E-13 -.282E+01   -.180E+02 -.326E-14 -.349E+01   -.240E+00 0.000E+00 0.649E+01   -.185E-01 0.246E-13 -.138E+00
   0.768E+02 0.683E-12 -.120E+03   -.839E+02 0.332E-14 0.122E+03   0.735E+01 0.000E+00 -.165E+01   -.673E-01 -.359E-13 -.113E+00
   0.374E+02 0.473E+02 0.452E+02   -.423E+02 -.503E+02 -.488E+02   0.472E+01 0.288E+01 0.352E+01   0.161E-01 -.354E-02 -.880E-01
   0.374E+02 -.473E+02 0.452E+02   -.423E+02 0.503E+02 -.488E+02   0.472E+01 -.288E+01 0.352E+01   0.161E-01 0.354E-02 -.880E-01
   -.354E+02 0.791E+02 -.577E+02   0.398E+02 -.849E+02 0.621E+02   -.439E+01 0.564E+01 -.432E+01   0.244E-02 0.342E-02 -.917E-01
   -.354E+02 -.791E+02 -.577E+02   0.398E+02 0.849E+02 0.621E+02   -.439E+01 -.564E+01 -.432E+01   0.244E-02 -.342E-02 -.917E-01
   -.433E+02 -.311E+02 -.548E+02   0.464E+02 0.324E+02 0.498E+02   -.319E+01 -.126E+01 0.493E+01   0.362E-02 0.175E-01 -.531E-01
   -.433E+02 0.311E+02 -.548E+02   0.464E+02 -.324E+02 0.498E+02   -.319E+01 0.126E+01 0.493E+01   0.362E-02 -.175E-01 -.531E-01
   0.326E+02 -.494E+02 -.125E+03   -.391E+02 0.541E+02 0.124E+03   0.643E+01 -.477E+01 0.607E+00   -.439E-02 0.158E-01 -.390E-01
   0.326E+02 0.494E+02 -.125E+03   -.391E+02 -.541E+02 0.124E+03   0.643E+01 0.477E+01 0.607E+00   -.439E-02 -.158E-01 -.390E-01
   -.649E+02 0.428E+02 -.690E+02   0.709E+02 -.468E+02 0.656E+02   -.603E+01 0.375E+01 0.356E+01   -.338E-02 0.178E-01 -.598E-01
   -.649E+02 -.428E+02 -.690E+02   0.709E+02 0.468E+02 0.656E+02   -.603E+01 -.375E+01 0.356E+01   -.338E-02 -.178E-01 -.598E-01
   0.310E+02 0.460E+02 -.117E+03   -.372E+02 -.506E+02 0.116E+03   0.624E+01 0.467E+01 0.726E+00   0.252E-01 0.254E-01 -.552E-01
   0.310E+02 -.460E+02 -.117E+03   -.372E+02 0.506E+02 0.116E+03   0.624E+01 -.467E+01 0.726E+00   0.252E-01 -.254E-01 -.552E-01
   -.134E+00 0.809E+02 0.973E+01   0.121E+01 -.884E+02 -.972E+01   -.967E+00 0.758E+01 0.703E-01   -.119E-01 0.519E-02 -.105E+00
   -.134E+00 -.809E+02 0.973E+01   0.121E+01 0.884E+02 -.972E+01   -.967E+00 -.758E+01 0.703E-01   -.119E-01 -.519E-02 -.105E+00
   -.422E+02 -.257E+02 -.508E+02   0.473E+02 0.287E+02 0.565E+02   -.521E+01 -.312E+01 -.567E+01   -.981E-02 0.500E-02 -.910E-01
   -.422E+02 0.257E+02 -.508E+02   0.473E+02 -.287E+02 0.565E+02   -.521E+01 0.312E+01 -.567E+01   -.981E-02 -.500E-02 -.910E-01
   0.177E+02 0.116E-12 -.625E+01   -.200E+02 0.106E-14 0.139E+02   0.227E+01 0.000E+00 -.766E+01   -.218E-01 0.425E-13 -.916E-01
   -.820E+02 -.127E-12 0.102E+03   0.902E+02 0.305E-14 -.102E+03   -.818E+01 0.000E+00 0.310E+00   -.168E-01 0.223E-13 -.654E-01
   -.462E+01 -.836E-12 -.229E+03   0.477E+01 -.686E-15 0.237E+03   -.162E+00 0.000E+00 -.839E+01   0.754E-01 -.109E-12 0.371E-01
   -.805E+02 0.115E-13 -.114E+03   0.878E+02 -.138E-14 0.111E+03   -.726E+01 0.000E+00 0.318E+01   0.457E-01 -.685E-13 -.352E-01
   -.504E+01 0.149E-12 -.132E+03   0.784E+01 -.333E-14 0.139E+03   -.291E+01 0.000E+00 -.722E+01   0.274E-03 -.152E-12 -.463E-01
   -.154E+01 0.496E-13 -.224E+03   0.130E+01 -.479E-15 0.233E+03   0.325E+00 0.000E+00 -.822E+01   -.343E-02 0.138E-12 0.219E-01
   0.857E+02 -.166E-12 -.169E+03   -.930E+02 -.132E-14 0.173E+03   0.733E+01 0.000E+00 -.392E+01   -.105E-01 0.233E-13 -.199E-01
   -.897E+02 0.705E-12 -.120E+03   0.970E+02 -.120E-14 0.117E+03   -.753E+01 0.000E+00 0.241E+01   0.986E-02 0.879E-13 -.170E-01
   -.601E+02 0.225E+02 -.142E+02   0.658E+02 -.237E+02 0.200E+02   -.573E+01 0.113E+01 -.582E+01   -.161E-01 0.174E-01 -.689E-01
   -.601E+02 -.225E+02 -.142E+02   0.658E+02 0.237E+02 0.200E+02   -.573E+01 -.113E+01 -.582E+01   -.161E-01 -.174E-01 -.689E-01
   0.249E+01 0.670E+02 0.120E+03   -.314E+01 -.730E+02 -.123E+03   0.637E+00 0.612E+01 0.391E+01   -.215E-01 0.386E-01 -.637E-01
   0.249E+01 -.670E+02 0.120E+03   -.314E+01 0.730E+02 -.123E+03   0.637E+00 -.612E+01 0.391E+01   -.215E-01 -.386E-01 -.637E-01
   0.778E+02 0.102E+01 -.182E+03   -.850E+02 -.162E+01 0.186E+03   0.735E+01 0.608E+00 -.365E+01   0.330E-02 0.227E-01 0.339E-02
   0.778E+02 -.102E+01 -.182E+03   -.850E+02 0.162E+01 0.186E+03   0.735E+01 -.608E+00 -.365E+01   0.330E-02 -.227E-01 0.339E-02
   -.308E+02 -.640E+02 -.169E+03   0.343E+02 0.711E+02 0.171E+03   -.367E+01 -.696E+01 -.196E+01   0.301E-02 0.147E-01 -.338E-03
   -.308E+02 0.640E+02 -.169E+03   0.343E+02 -.711E+02 0.171E+03   -.367E+01 0.696E+01 -.196E+01   0.301E-02 -.147E-01 -.338E-03
   0.767E+02 0.215E+02 -.171E+03   -.840E+02 -.233E+02 0.174E+03   0.746E+01 0.169E+01 -.276E+01   -.714E-01 0.501E-01 0.432E-02
   0.767E+02 -.215E+02 -.171E+03   -.840E+02 0.233E+02 0.174E+03   0.746E+01 -.169E+01 -.276E+01   -.714E-01 -.501E-01 0.432E-02
   -.441E+02 0.592E+02 -.167E+03   0.486E+02 -.648E+02 0.168E+03   -.450E+01 0.539E+01 -.188E+01   -.338E-01 0.738E-01 0.868E-02
   -.441E+02 -.592E+02 -.167E+03   0.486E+02 0.648E+02 0.168E+03   -.450E+01 -.539E+01 -.188E+01   -.338E-01 -.738E-01 0.868E-02
   -.296E+02 0.889E+02 0.710E+02   0.323E+02 -.968E+02 -.710E+02   -.278E+01 0.783E+01 -.915E-01   0.234E-01 0.274E-01 -.601E-01
   -.296E+02 -.889E+02 0.710E+02   0.323E+02 0.968E+02 -.710E+02   -.278E+01 -.783E+01 -.915E-01   0.234E-01 -.274E-01 -.601E-01
   0.455E+01 0.887E+01 0.117E+03   -.682E+01 -.851E+01 -.121E+03   0.224E+01 -.456E+00 0.373E+01   0.738E-01 0.498E-01 -.473E-01
   0.455E+01 -.887E+01 0.117E+03   -.682E+01 0.851E+01 -.121E+03   0.224E+01 0.456E+00 0.373E+01   0.738E-01 -.498E-01 -.473E-01
   0.653E+01 -.531E-13 -.780E+00   -.755E+01 -.445E-15 0.253E+01   0.106E+01 0.000E+00 -.169E+01   0.217E-02 -.174E-12 -.464E-01
   0.802E+02 0.103E-12 -.394E+02   -.882E+02 -.289E-14 0.390E+02   0.805E+01 0.000E+00 0.657E+00   0.290E-02 -.159E-12 -.490E-01
 -----------------------------------------------------------------------------------------------
   -.687E+01 0.266E-10 -.309E+03   -.256E-12 0.675E-12 0.497E-11   0.679E+01 0.000E+00 0.342E+03   0.804E-01 0.470E-11 -.324E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.73917      8.02780      1.76080        -0.200659      0.000000      0.129298
      4.99665      8.02780      5.40042        -0.070751      0.000000     -0.072002
      5.34421     12.97138      4.50033         0.092227     -0.041134     -0.009576
      5.34421      3.08422      4.50033         0.092227      0.041134     -0.009576
      0.44863      0.00000      5.20527         0.035530      0.000000     -0.045569
      3.63697      0.00000      1.87625        -0.228348      0.000000     -0.000850
      2.70147      5.21393      2.13423         0.097277      0.131771      0.090864
      2.70147     10.84167      2.13423         0.097277     -0.131771      0.090864
      9.09334     11.83950      3.42908        -0.102144      0.076726      0.105233
      9.09334      4.21610      3.42908        -0.102144     -0.076726      0.105233
      1.09101     11.71530      8.53118        -0.040351     -0.023101     -0.051283
      1.09101      4.34030      8.53118        -0.040351      0.023101     -0.051283
      8.21087      0.00000      8.88268        -0.072941      0.000000     -0.041925
      3.27446      8.02780      8.94051        -0.016444      0.000000      0.201902
      6.02467     12.49288      8.36257        -0.037411     -0.151323      0.077638
      6.02467      3.56272      8.36257        -0.037411      0.151323      0.077638
      8.53657     13.38188      7.08195        -0.094907     -0.143088      0.095453
      8.53657      2.67372      7.08195        -0.094907      0.143088      0.095453
      3.73191     10.78705      7.26735         0.052821      0.057230      0.057830
      3.73191      5.26855      7.26735         0.052821     -0.057230      0.057830
      9.34259      5.32282      0.75632        -0.087954      0.029511      0.248276
      9.34259     10.73278      0.75632        -0.087954     -0.029511      0.248276
      4.70095      2.91215      0.98970        -0.091476     -0.098803     -0.176874
      4.70095     13.14345      0.98970        -0.091476      0.098803     -0.176874
      1.71408      8.02780      5.19490         0.032096      0.000000      0.106347
      7.98632      8.02780      8.01381        -0.106429      0.000000      0.101899
      2.77949     14.10005      6.19991         0.060023      0.084990     -0.054082
      2.77949      1.95555      6.19991         0.060023     -0.084990     -0.054082
      6.81601      0.00000      4.15224        -0.112827      0.000000      0.168252
      0.49029      0.00000      2.27212         0.002274      0.000000      0.132301
      5.64567      6.07008      3.24813         0.039373      0.095401     -0.017358
      5.64567      9.98552      3.24813         0.039373     -0.095401     -0.017358
      4.18238     11.91013      8.17501        -0.028821     -0.038260      0.081804
      4.18238      4.14547      8.17501        -0.028821      0.038260      0.081804
      8.87621     12.12867      7.86694         0.089624      0.096237      0.043824
      8.87621      3.92693      7.86694         0.089624     -0.096237      0.043824
      7.03814     13.43897      6.99865         0.002927     -0.017982      0.230828
      7.03814      2.61663      6.99865         0.002927      0.017982      0.230828
      8.97604     14.54116      7.96576        -0.034509      0.123283      0.147651
      8.97604      1.51444      7.96576        -0.034509     -0.123283      0.147651
      4.18356      9.49620      7.91647        -0.079660      0.036435      0.108270
      4.18356      6.55940      7.91647        -0.079660     -0.036435      0.108270
      2.23908     10.81074      7.27207        -0.126569      0.005870      0.186243
      2.23908      5.24486      7.27207        -0.126569     -0.005870      0.186243
      9.19359     13.46356      5.81484        -0.081067     -0.042330     -0.208166
      9.19359      2.59204      5.81484        -0.081067      0.042330     -0.208166
      4.28065     10.88546      5.94066         0.019315      0.011532     -0.002203
      4.28065      5.17014      5.94066         0.019315     -0.011532     -0.002203
      1.45607      8.02780      8.12930        -0.128667      0.000000     -0.141717
      7.74142     10.97502      4.99422         0.159436      0.169070     -0.008963
      7.74142      5.08058      4.99422         0.159436     -0.169070     -0.008963
      1.82398     13.55720      8.87419         0.077357     -0.053546      0.214129
      1.82398      2.49840      8.87419         0.077357      0.053546      0.214129
      6.60040     10.63285      8.80059        -0.021181      0.073508     -0.019432
      6.60040      5.42275      8.80059        -0.021181     -0.073508     -0.019432
      0.89522     10.94700      4.78656         0.111646     -0.076772      0.022959
      0.89522      5.10860      4.78656         0.111646      0.076772      0.022959
      2.96355      8.02780      2.28264         0.143927      0.000000      0.078638
      4.22055      4.14855      0.35200         0.177891     -0.048659      0.061177
      4.22055     11.90705      0.35200         0.177891      0.048659      0.061177
      8.88653      3.92385      0.80270        -0.141317     -0.638544      0.019408
      8.88653     12.13175      0.80270        -0.141317      0.638544      0.019408
      1.07993      5.40564      0.17383         0.382772      0.097121     -0.396961
      1.07993     10.64996      0.17383         0.382772     -0.097121     -0.396961
      8.39634      6.21231      0.09374        -0.258506      0.142189     -0.311545
      8.39634      9.84329      0.09374        -0.258506     -0.142189     -0.311545
      4.35096      1.73388      0.17189         0.141545      0.195210     -0.011200
      4.35096     14.32172      0.17189         0.141545     -0.195210     -0.011200
      6.19378      2.96865      1.14182         0.037145     -0.030854     -0.048799
      6.19378     13.08695      1.14182         0.037145      0.030854     -0.048799
      9.44626      5.74609      2.26057        -0.014725      0.262031      0.163693
      9.44626     10.30951      2.26057        -0.014725     -0.262031      0.163693
      4.07899      2.75668      2.37281        -0.005761     -0.041079     -0.075712
      4.07899     13.29892      2.37281        -0.005761      0.041079     -0.075712
      5.07881      8.02780     10.08287         0.023069      0.000000      0.023608
      6.34438      0.00000      9.10454         0.190724      0.000000      0.197346
      0.17738      0.00000     10.29071         0.047204      0.000000     -0.004405
      1.00617      2.83131      3.29308         0.026377     -0.201654     -0.076189
      1.00617     13.22429      3.29308         0.026377      0.201654     -0.076189
      5.87788     13.29125     10.24737        -0.012647     -0.106654     -0.089122
      5.87788      2.76435     10.24737        -0.012647      0.106654     -0.089122
      0.78829     10.66253     10.21161        -0.042481      0.104795     -0.002850
      0.78829      5.39307     10.21161        -0.042481     -0.104795     -0.002850
      7.61927      2.87272      3.15920         0.097934      0.077816     -0.112062
      7.61927     13.18288      3.15920         0.097934     -0.077816     -0.112062
      5.28636      0.00000      6.47908         0.116413      0.000000     -0.077003
      1.48698      8.02780      7.10657         0.031578      0.000000      0.049610
      0.48365      8.02780      8.34320         0.197355      0.000000      0.022317
      7.01597     10.50392      4.45671        -0.121627     -0.051671     -0.119723
      7.01597      5.55168      4.45671        -0.121627      0.051671     -0.119723
      8.23640     10.30063      5.48825         0.041007     -0.071900     -0.076488
      8.23640      5.75497      5.48825         0.041007      0.071900     -0.076488
      2.34157     13.77834      8.00186        -0.009089      0.010711     -0.129500
      2.34157      2.27726      8.00186        -0.009089     -0.010711     -0.129500
      1.03803     14.14130      8.79082        -0.175366      0.026792     -0.117096
      1.03803      1.91430      8.79082        -0.175366     -0.026792     -0.117096
      7.33972     10.15758      8.34971        -0.045763     -0.178366      0.085435
      7.33972      5.89802      8.34971        -0.045763      0.178366      0.085435
      5.81644     10.03457      8.69587         0.073571      0.000040     -0.048513
      5.81644      6.02103      8.69587         0.073571     -0.000040     -0.048513
      1.03647      9.96396      4.79753         0.082653      0.110638     -0.048556
      1.03647      6.09164      4.79753         0.082653     -0.110638     -0.048556
      1.51013     11.30021      5.45632        -0.109164     -0.028196     -0.065767
      1.51013      4.75539      5.45632        -0.109164      0.028196     -0.065767
      2.71996      8.02780      3.23211        -0.043440      0.000000     -0.093377
      3.94244      8.02780      2.27802        -0.016069      0.000000      0.004286
      5.12484      8.02780     11.05500         0.042164      0.000000     -0.001348
      5.99265      8.02780      9.70812         0.030371      0.000000      0.060468
      5.63444      0.00000      7.40352        -0.081927      0.000000      0.141540
      0.15832      0.00000     11.26959         0.062048      0.000000     -0.127172
      5.49802      0.00000      9.56980         0.047415      0.000000      0.023968
      1.12457      0.00000     10.00661        -0.295703      0.000000      0.206685
      1.68141      2.68040      3.98255        -0.028222      0.042931     -0.110091
      1.68141     13.37520      3.98255        -0.028222     -0.042931     -0.110091
      0.92988      1.97178      2.77805        -0.052348      0.145606      0.016191
      0.92988     14.08382      2.77805        -0.052348     -0.145606      0.016191
      5.00429     13.24303     10.68750         0.137268      0.020150     -0.026084
      5.00429      2.81257     10.68750         0.137268     -0.020150     -0.026084
      6.30279     14.14081     10.49670        -0.175660      0.090284     -0.180271
      6.30279      1.91479     10.49670        -0.175660     -0.090284     -0.180271
      9.49396     10.44611     10.54507         0.083589     -0.069934     -0.018043
      9.49396      5.60949     10.54507         0.083589      0.069934     -0.018043
      1.39609      9.90748     10.47059         0.000408     -0.156854     -0.024396
      1.39609      6.14812     10.47059         0.000408      0.156854     -0.024396
      7.94593      1.95550      3.16523         0.015608      0.007542     -0.142062
      7.94593     14.10010      3.16523         0.015608     -0.007542     -0.142062
      7.03508      2.94945      2.25357         0.057830     -0.018024      0.126777
      7.03508     13.10615      2.25357         0.057830      0.018024      0.126777
      6.04731      0.00000      5.35063         0.053843      0.000000      0.014868
      4.30377      0.00000      6.42355         0.040408      0.000000      0.132602
 -----------------------------------------------------------------------------------
    total drift:                                0.005329      0.000000      0.083985


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -663.4760316995 eV

  energy  without entropy=     -663.4100342420  energy(sigma->0) =     -663.44303297
 
 d Force = 0.1091507E+00[ 0.747E-01, 0.144E+00]  d Energy = 0.1108302E+00-0.168E-02
 d Force = 0.3036987E+03[ 0.305E+03, 0.303E+03]  d Ewald  = 0.3036971E+03 0.160E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.110830  1 .order   -0.109151   -0.143604   -0.074697
  (g-gl).g = 0.417E+00      g.g   = 0.414E+00  gl.gl    = 0.398E+00
 g(Force)  = 0.414E+00   g(Stress)= 0.000E+00 ortho     = 0.392E-02
 gamma     =   1.04607
 trial     =   0.34310
 opt step  =   0.71503  (harmonic =   0.71503) maximal distance =0.08465862
 next E    =  -663.514839   (d E  =  -0.14964)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1260780E+00  (-0.9249106E+01)
 number of electron     559.9999969 magnetization 
 augmentation part       34.5417100 magnetization 

  free energy =  -0.654511561935E+03  energy without entropy=  -0.654448353757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3887991E+00  (-0.4319174E+00)
 number of electron     559.9999970 magnetization 
 augmentation part       34.7167843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3631
  0.3631

  free energy =  -0.654900361032E+03  energy without entropy=  -0.654851310571E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1316884E+00  (-0.2196230E+00)
 number of electron     559.9999968 magnetization 
 augmentation part       34.4331281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4903
  0.8322  0.1484

  free energy =  -0.654768672635E+03  energy without entropy=  -0.654707034122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1506341E-01  (-0.2420201E+00)
 number of electron     559.9999971 magnetization 
 augmentation part       34.5095580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3840
  0.8383  0.2184  0.0951

  free energy =  -0.654783736040E+03  energy without entropy=  -0.654728423632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.4853976E-01  (-0.5091258E-01)
 number of electron     559.9999970 magnetization 
 augmentation part       34.6875091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5484
  0.9865  0.9865  0.1332  0.0874

  free energy =  -0.654735196285E+03  energy without entropy=  -0.654684433173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3103645E-01  (-0.3879956E-01)
 number of electron     559.9999969 magnetization 
 augmentation part       34.5357964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6834
  1.4805  1.1084  0.6099  0.1280  0.0905

  free energy =  -0.654704159833E+03  energy without entropy=  -0.654642881661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.5092736E-02  (-0.1060590E-01)
 number of electron     559.9999969 magnetization 
 augmentation part       34.5790476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7448
  2.0081  1.0343  0.6041  0.6041  0.1279  0.0904

  free energy =  -0.654699067097E+03  energy without entropy=  -0.654634294015E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.8147706E-03  (-0.3141345E-02)
 number of electron     559.9999969 magnetization 
 augmentation part       34.5460155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  2.2168  1.0041  0.8187  0.8187  0.5553  0.1278  0.0904

  free energy =  -0.654699881867E+03  energy without entropy=  -0.654635428324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.1373062E-02  (-0.2604860E-02)
 number of electron     559.9999969 magnetization 
 augmentation part       34.5753236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8789
  2.3211  1.2026  1.2026  0.7751  0.7751  0.5364  0.1278  0.0904

  free energy =  -0.654698508805E+03  energy without entropy=  -0.654634003540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2509322E-03  (-0.1228078E-02)
 number of electron     559.9999969 magnetization 
 augmentation part       34.5592054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9203
  2.4662  1.4198  1.4198  0.0904  0.1278  0.7893  0.7893  0.6998  0.4805

  free energy =  -0.654698759738E+03  energy without entropy=  -0.654634662374E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3680565E-03  (-0.1899796E-03)
 number of electron     559.9999969 magnetization 
 augmentation part       34.5592054 magnetization 

  free energy =  -0.654698391681E+03  energy without entropy=  -0.654634034372E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1042       2 -39.2253       3 -38.3963       4 -38.3963       5 -39.3174
       6 -37.3272       7 -37.1091       8 -37.1091       9 -42.2405      10 -42.2405
      11 -45.1538      12 -45.1538      13 -45.2086      14 -44.7552      15 -45.3283
      16 -45.3283      17-100.4257      18-100.4257      19-100.1664      20-100.1664
      21 -96.2251      22 -96.2251      23 -96.1936      24 -96.1936      25 -97.5776
      26 -98.2141      27 -97.4887      28 -97.4887      29 -98.1934      30 -96.0382
      31 -96.0392      32 -96.0392      33 -79.9462      34 -79.9462      35 -80.2033
      36 -80.2033      37 -80.1913      38 -80.1913      39 -80.2812      40 -80.2812
      41 -79.9449      42 -79.9449      43 -80.0203      44 -80.0203      45 -79.6051
      46 -79.6051      47 -79.3029      48 -79.3029      49 -79.7609      50 -78.6398
      51 -78.6398      52 -80.4710      53 -80.4710      54 -80.7899      55 -80.7899
      56 -78.9486      57 -78.9486      58 -77.4062      59 -75.9103      60 -75.9103
      61 -76.0185      62 -76.0185      63 -76.0403      64 -76.0403      65 -76.0253
      66 -76.0253      67 -75.8436      68 -75.8436      69 -76.2923      70 -76.2923
      71 -76.2905      72 -76.2905      73 -75.9875      74 -75.9875      75 -81.1690
      76 -79.4225      77 -82.3003      78 -78.5319      79 -78.5319      80 -82.0630
      81 -82.0630      82 -81.5391      83 -81.5391      84 -77.5901      85 -77.5901
      86 -79.9257      87 -42.4734      88 -43.1436      89 -41.3211      90 -41.3211
      91 -42.8178      92 -42.8178      93 -42.8253      94 -42.8253      95 -44.2435
      96 -44.2435      97 -44.0990      98 -44.0990      99 -44.1635     100 -44.1635
     101 -42.2672     102 -42.2672     103 -42.9459     104 -42.9459     105 -41.3643
     106 -41.3685     107 -44.9462     108 -44.5637     109 -43.3918     110 -45.7688
     111 -44.3200     112 -45.8821     113 -42.4408     114 -42.4408     115 -41.4424
     116 -41.4424     117 -45.7155     118 -45.7155     119 -45.5288     120 -45.5288
     121 -45.1148     122 -45.1148     123 -44.2835     124 -44.2835     125 -41.7456
     126 -41.7456     127 -39.5215     128 -39.5215     129 -41.1954     130 -43.2405
 
 
 
 E-fermi :  -2.0946     XC(G=0):  -4.2159     alpha+bet : -3.1975

 Fermi energy:        -2.0946328447

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0499      2.00000
      2     -31.9543      2.00000
      3     -31.1461      2.00000
      4     -31.1461      2.00000
      5     -30.0779      2.00000
      6     -29.8642      2.00000
      7     -29.8636      2.00000
      8     -29.8470      2.00000
      9     -28.8654      2.00000
     10     -28.8605      2.00000
     11     -28.6379      2.00000
     12     -28.6327      2.00000
     13     -26.8059      2.00000
     14     -26.6315      2.00000
     15     -26.6278      2.00000
     16     -25.9245      2.00000
     17     -25.9233      2.00000
     18     -25.7507      2.00000
     19     -25.4372      2.00000
     20     -25.4237      2.00000
     21     -25.0931      2.00000
     22     -25.0915      2.00000
     23     -24.8543      2.00000
     24     -24.8529      2.00000
     25     -24.8461      2.00000
     26     -24.8429      2.00000
     27     -24.6877      2.00000
     28     -24.6826      2.00000
     29     -24.6263      2.00000
     30     -24.6217      2.00000
     31     -24.5968      2.00000
     32     -24.5755      2.00000
     33     -24.5622      2.00000
     34     -24.5227      2.00000
     35     -24.5023      2.00000
     36     -24.4207      2.00000
     37     -24.4122      2.00000
     38     -24.3530      2.00000
     39     -24.2958      2.00000
     40     -24.2034      2.00000
     41     -23.6702      2.00000
     42     -23.6665      2.00000
     43     -23.3541      2.00000
     44     -23.2104      2.00000
     45     -23.2101      2.00000
     46     -23.0892      2.00000
     47     -23.0862      2.00000
     48     -22.1700      2.00000
     49     -22.1578      2.00000
     50     -22.1549      2.00000
     51     -20.7937      2.00000
     52     -20.7931      2.00000
     53     -20.6760      2.00000
     54     -20.6758      2.00000
     55     -20.5766      2.00000
     56     -20.5764      2.00000
     57     -20.4845      2.00000
     58     -20.4748      2.00000
     59     -20.3555      2.00000
     60     -20.3547      2.00000
     61     -20.3517      2.00000
     62     -20.3443      2.00000
     63     -18.1733      2.00000
     64     -17.7132      2.00000
     65     -17.2354      2.00000
     66     -17.1484      2.00000
     67     -17.0847      2.00000
     68     -15.9231      2.00000
     69     -15.9133      2.00000
     70     -15.8577      2.00000
     71     -15.5857      2.00000
     72     -15.5674      2.00000
     73     -15.5191      2.00000
     74     -15.2824      2.00000
     75     -15.2698      2.00000
     76     -15.2487      2.00000
     77     -14.9289      2.00000
     78     -14.7761      2.00000
     79     -14.7707      2.00000
     80     -14.7331      2.00000
     81     -14.6896      2.00000
     82     -14.6674      2.00000
     83     -14.6648      2.00000
     84     -14.5950      2.00000
     85     -14.5842      2.00000
     86     -14.5778      2.00000
     87     -14.5570      2.00000
     88     -14.4400      2.00000
     89     -14.3146      2.00000
     90     -13.8006      2.00000
     91     -13.7893      2.00000
     92     -13.7504      2.00000
     93     -13.6507      2.00000
     94     -13.6009      2.00000
     95     -13.5595      2.00000
     96     -13.4352      2.00000
     97     -13.4317      2.00000
     98     -13.4247      2.00000
     99     -13.4239      2.00000
    100     -13.3979      2.00000
    101     -13.3716      2.00000
    102     -13.3643      2.00000
    103     -13.3515      2.00000
    104     -13.3254      2.00000
    105     -13.2550      2.00000
    106     -13.1871      2.00000
    107     -12.7876      2.00000
    108     -12.6843      2.00000
    109     -12.6352      2.00000
    110     -12.5698      2.00000
    111     -12.3627      2.00000
    112     -12.3531      2.00000
    113     -12.3348      2.00000
    114     -12.3336      2.00000
    115     -12.1019      2.00000
    116     -12.0943      2.00000
    117     -12.0520      2.00000
    118     -12.0119      2.00000
    119     -11.6999      2.00000
    120     -11.6454      2.00000
    121     -11.5842      2.00000
    122     -11.5332      2.00000
    123     -11.4993      2.00000
    124     -11.3197      2.00000
    125     -11.2700      2.00000
    126     -11.2575      2.00000
    127     -11.1868      2.00000
    128     -11.1744      2.00000
    129     -11.1604      2.00000
    130     -11.1593      2.00000
    131     -11.0976      2.00000
    132     -11.0440      2.00000
    133     -11.0228      2.00000
    134     -10.9464      2.00000
    135     -10.8740      2.00000
    136     -10.7720      2.00000
    137     -10.7317      2.00000
    138     -10.5490      2.00000
    139     -10.4877      2.00000
    140     -10.3818      2.00000
    141     -10.1376      2.00000
    142     -10.1276      2.00000
    143     -10.0914      2.00000
    144     -10.0753      2.00000
    145     -10.0265      2.00000
    146      -9.8449      2.00000
    147      -9.4724      2.00000
    148      -9.4707      2.00000
    149      -9.4224      2.00000
    150      -9.4149      2.00000
    151      -9.1676      2.00000
    152      -9.0862      2.00000
    153      -9.0645      2.00000
    154      -9.0146      2.00000
    155      -8.9555      2.00000
    156      -8.9105      2.00000
    157      -8.8799      2.00000
    158      -8.8657      2.00000
    159      -8.8295      2.00000
    160      -8.7482      2.00000
    161      -8.6959      2.00000
    162      -8.6856      2.00000
    163      -8.6138      2.00000
    164      -8.5077      2.00000
    165      -8.4749      2.00000
    166      -8.4480      2.00000
    167      -8.4363      2.00000
    168      -8.3710      2.00000
    169      -8.3220      2.00000
    170      -8.3011      2.00000
    171      -8.2855      2.00000
    172      -8.2698      2.00000
    173      -8.2481      2.00000
    174      -8.2206      2.00000
    175      -8.1870      2.00000
    176      -8.1616      2.00000
    177      -8.0880      2.00000
    178      -8.0716      2.00000
    179      -8.0081      2.00000
    180      -7.9378      2.00000
    181      -7.8258      2.00000
    182      -7.8186      2.00000
    183      -7.8053      2.00000
    184      -7.7660      2.00000
    185      -7.6296      2.00000
    186      -7.5914      2.00000
    187      -7.5717      2.00000
    188      -7.4815      2.00000
    189      -7.4809      2.00000
    190      -7.4704      2.00000
    191      -7.3514      2.00000
    192      -7.3399      2.00000
    193      -7.3386      2.00000
    194      -7.3234      2.00000
    195      -7.2884      2.00000
    196      -7.2482      2.00000
    197      -7.2193      2.00000
    198      -6.9798      2.00000
    199      -6.8991      2.00000
    200      -6.8037      2.00000
    201      -6.7948      2.00000
    202      -6.7838      2.00000
    203      -6.7485      2.00000
    204      -6.6452      2.00000
    205      -6.6325      2.00000
    206      -6.5952      2.00000
    207      -6.5028      2.00000
    208      -6.4840      2.00000
    209      -6.4805      2.00000
    210      -6.4495      2.00000
    211      -6.4165      2.00000
    212      -6.3201      2.00000
    213      -6.2800      2.00000
    214      -6.2576      2.00000
    215      -6.1713      2.00000
    216      -6.0938      2.00000
    217      -6.0929      2.00000
    218      -6.0611      2.00000
    219      -5.9997      2.00000
    220      -5.9839      2.00000
    221      -5.8134      2.00000
    222      -5.7080      2.00000
    223      -5.6538      2.00000
    224      -5.6097      2.00000
    225      -5.6097      2.00000
    226      -5.5782      2.00000
    227      -5.5365      2.00000
    228      -5.4695      2.00000
    229      -5.4137      2.00000
    230      -5.3919      2.00000
    231      -5.3661      2.00000
    232      -5.2769      2.00000
    233      -5.2542      2.00000
    234      -5.2234      2.00000
    235      -5.1758      2.00000
    236      -5.1051      2.00000
    237      -5.0040      2.00000
    238      -4.8786      2.00000
    239      -4.7798      2.00000
    240      -4.7283      2.00000
    241      -4.6660      2.00000
    242      -4.6265      2.00000
    243      -4.5983      2.00000
    244      -4.5377      2.00000
    245      -4.5094      2.00000
    246      -4.4821      2.00000
    247      -4.4079      2.00000
    248      -4.3801      2.00000
    249      -4.3195      2.00000
    250      -4.3115      2.00000
    251      -4.2358      2.00000
    252      -4.2143      2.00000
    253      -4.1561      2.00000
    254      -4.1429      2.00000
    255      -4.1219      2.00000
    256      -4.0786      2.00000
    257      -4.0675      2.00000
    258      -4.0661      2.00000
    259      -3.9706      2.00000
    260      -3.9525      2.00000
    261      -3.8985      2.00000
    262      -3.8919      2.00000
    263      -3.8237      2.00000
    264      -3.7420      2.00000
    265      -3.6823      2.00000
    266      -3.6766      2.00000
    267      -3.6620      2.00000
    268      -3.5377      2.00000
    269      -2.5781      2.00000
    270      -2.5585      2.00000
    271      -2.4815      2.00000
    272      -2.4699      2.00000
    273      -2.4358      2.00000
    274      -2.4331      2.00000
    275      -2.3093      2.00000
    276      -2.3024      2.00000
    277      -2.2556      1.99999
    278      -2.2106      1.99896
    279      -2.1798      1.98400
    280      -2.1012      1.14783
    281      -2.0718      0.51904
    282      -2.0151      0.02452
    283      -1.1783      0.00000
    284      -0.7759      0.00000
    285      -0.3779      0.00000
    286      -0.2649      0.00000
    287      -0.1623      0.00000
    288       0.0147      0.00000
    289       0.1052      0.00000
    290       0.5127      0.00000
    291       0.5493      0.00000
    292       0.7129      0.00000
    293       0.7949      0.00000
    294       1.1309      0.00000
    295       1.2166      0.00000
    296       1.3084      0.00000
    297       1.3792      0.00000
    298       1.4215      0.00000
    299       1.6001      0.00000
    300       1.6550      0.00000
    301       1.7629      0.00000
    302       1.7757      0.00000
    303       1.7904      0.00000
    304       1.8611      0.00000
    305       2.0074      0.00000
    306       2.0202      0.00000
    307       2.0682      0.00000
    308       2.1077      0.00000
    309       2.1944      0.00000
    310       2.2838      0.00000
    311       2.3341      0.00000
    312       2.4231      0.00000
    313       2.5042      0.00000
    314       2.5413      0.00000
    315       2.5654      0.00000
    316       2.5876      0.00000
    317       2.6537      0.00000
    318       2.6608      0.00000
    319       2.6950      0.00000
    320       2.7162      0.00000
    321       2.7532      0.00000
    322       2.8477      0.00000
    323       2.8897      0.00000
    324       2.8944      0.00000
    325       2.9406      0.00000
    326       2.9871      0.00000
    327       3.0622      0.00000
    328       3.0769      0.00000
    329       3.1027      0.00000
    330       3.1162      0.00000
    331       3.1539      0.00000
    332       3.1753      0.00000
    333       3.1807      0.00000
    334       3.2552      0.00000
    335       3.3039      0.00000
    336       3.3186      0.00000
    337       3.3633      0.00000
    338       3.3734      0.00000
    339       3.4280      0.00000
    340       3.4777      0.00000
    341       3.5404      0.00000
    342       3.5562      0.00000
    343       3.5710      0.00000
    344       3.6960      0.00000
    345       3.7009      0.00000
    346       3.7305      0.00000
    347       3.7602      0.00000
    348       3.8029      0.00000
    349       3.8767      0.00000
    350       3.9158      0.00000
    351       3.9630      0.00000
    352       4.0129      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0499      2.00000
      2     -31.9543      2.00000
      3     -31.1461      2.00000
      4     -31.1461      2.00000
      5     -30.0779      2.00000
      6     -29.8642      2.00000
      7     -29.8636      2.00000
      8     -29.8470      2.00000
      9     -28.8653      2.00000
     10     -28.8604      2.00000
     11     -28.6380      2.00000
     12     -28.6328      2.00000
     13     -26.8059      2.00000
     14     -26.6315      2.00000
     15     -26.6278      2.00000
     16     -25.9245      2.00000
     17     -25.9234      2.00000
     18     -25.7507      2.00000
     19     -25.4374      2.00000
     20     -25.4239      2.00000
     21     -25.0936      2.00000
     22     -25.0919      2.00000
     23     -24.8543      2.00000
     24     -24.8529      2.00000
     25     -24.8462      2.00000
     26     -24.8431      2.00000
     27     -24.6875      2.00000
     28     -24.6824      2.00000
     29     -24.6196      2.00000
     30     -24.6151      2.00000
     31     -24.5944      2.00000
     32     -24.5782      2.00000
     33     -24.5686      2.00000
     34     -24.5244      2.00000
     35     -24.5026      2.00000
     36     -24.4222      2.00000
     37     -24.4137      2.00000
     38     -24.3534      2.00000
     39     -24.2959      2.00000
     40     -24.2032      2.00000
     41     -23.6701      2.00000
     42     -23.6665      2.00000
     43     -23.3541      2.00000
     44     -23.2104      2.00000
     45     -23.2101      2.00000
     46     -23.0895      2.00000
     47     -23.0865      2.00000
     48     -22.1700      2.00000
     49     -22.1574      2.00000
     50     -22.1545      2.00000
     51     -20.7937      2.00000
     52     -20.7931      2.00000
     53     -20.6756      2.00000
     54     -20.6755      2.00000
     55     -20.5780      2.00000
     56     -20.5777      2.00000
     57     -20.4841      2.00000
     58     -20.4744      2.00000
     59     -20.3571      2.00000
     60     -20.3562      2.00000
     61     -20.3489      2.00000
     62     -20.3432      2.00000
     63     -18.1730      2.00000
     64     -17.7130      2.00000
     65     -17.2357      2.00000
     66     -17.1491      2.00000
     67     -17.0844      2.00000
     68     -15.9230      2.00000
     69     -15.9132      2.00000
     70     -15.8576      2.00000
     71     -15.5865      2.00000
     72     -15.5668      2.00000
     73     -15.5189      2.00000
     74     -15.2822      2.00000
     75     -15.2698      2.00000
     76     -15.2489      2.00000
     77     -14.9254      2.00000
     78     -14.7716      2.00000
     79     -14.7613      2.00000
     80     -14.7451      2.00000
     81     -14.6929      2.00000
     82     -14.6674      2.00000
     83     -14.6652      2.00000
     84     -14.6050      2.00000
     85     -14.5890      2.00000
     86     -14.5640      2.00000
     87     -14.5516      2.00000
     88     -14.4442      2.00000
     89     -14.3194      2.00000
     90     -13.8061      2.00000
     91     -13.7922      2.00000
     92     -13.7477      2.00000
     93     -13.6507      2.00000
     94     -13.6011      2.00000
     95     -13.5594      2.00000
     96     -13.4366      2.00000
     97     -13.4325      2.00000
     98     -13.4278      2.00000
     99     -13.4198      2.00000
    100     -13.4048      2.00000
    101     -13.3703      2.00000
    102     -13.3606      2.00000
    103     -13.3440      2.00000
    104     -13.3308      2.00000
    105     -13.2425      2.00000
    106     -13.1719      2.00000
    107     -12.7759      2.00000
    108     -12.6996      2.00000
    109     -12.6616      2.00000
    110     -12.5718      2.00000
    111     -12.3948      2.00000
    112     -12.3898      2.00000
    113     -12.2560      2.00000
    114     -12.2076      2.00000
    115     -12.1924      2.00000
    116     -12.1491      2.00000
    117     -12.0527      2.00000
    118     -12.0018      2.00000
    119     -11.6954      2.00000
    120     -11.6481      2.00000
    121     -11.5796      2.00000
    122     -11.5554      2.00000
    123     -11.5083      2.00000
    124     -11.3147      2.00000
    125     -11.2691      2.00000
    126     -11.2604      2.00000
    127     -11.1744      2.00000
    128     -11.1672      2.00000
    129     -11.1571      2.00000
    130     -11.1533      2.00000
    131     -11.0887      2.00000
    132     -11.0321      2.00000
    133     -11.0307      2.00000
    134     -10.9401      2.00000
    135     -10.8505      2.00000
    136     -10.7925      2.00000
    137     -10.7603      2.00000
    138     -10.5596      2.00000
    139     -10.4892      2.00000
    140     -10.3824      2.00000
    141     -10.1418      2.00000
    142     -10.1312      2.00000
    143     -10.0930      2.00000
    144     -10.0766      2.00000
    145     -10.0183      2.00000
    146      -9.8312      2.00000
    147      -9.4792      2.00000
    148      -9.4773      2.00000
    149      -9.3540      2.00000
    150      -9.3452      2.00000
    151      -9.1601      2.00000
    152      -9.0925      2.00000
    153      -9.0701      2.00000
    154      -9.0484      2.00000
    155      -9.0461      2.00000
    156      -8.9454      2.00000
    157      -8.9308      2.00000
    158      -8.7953      2.00000
    159      -8.7878      2.00000
    160      -8.7600      2.00000
    161      -8.7355      2.00000
    162      -8.6361      2.00000
    163      -8.5927      2.00000
    164      -8.5614      2.00000
    165      -8.4856      2.00000
    166      -8.4192      2.00000
    167      -8.4096      2.00000
    168      -8.3919      2.00000
    169      -8.3234      2.00000
    170      -8.3213      2.00000
    171      -8.3173      2.00000
    172      -8.2459      2.00000
    173      -8.2417      2.00000
    174      -8.2082      2.00000
    175      -8.1683      2.00000
    176      -8.1656      2.00000
    177      -8.0840      2.00000
    178      -8.0717      2.00000
    179      -8.0022      2.00000
    180      -7.9302      2.00000
    181      -7.8244      2.00000
    182      -7.8080      2.00000
    183      -7.7541      2.00000
    184      -7.7420      2.00000
    185      -7.6858      2.00000
    186      -7.5930      2.00000
    187      -7.5733      2.00000
    188      -7.4912      2.00000
    189      -7.4892      2.00000
    190      -7.4714      2.00000
    191      -7.3578      2.00000
    192      -7.3476      2.00000
    193      -7.3399      2.00000
    194      -7.3254      2.00000
    195      -7.2833      2.00000
    196      -7.2401      2.00000
    197      -7.2103      2.00000
    198      -6.9916      2.00000
    199      -6.8908      2.00000
    200      -6.8142      2.00000
    201      -6.8062      2.00000
    202      -6.7815      2.00000
    203      -6.7693      2.00000
    204      -6.6707      2.00000
    205      -6.6247      2.00000
    206      -6.6044      2.00000
    207      -6.5064      2.00000
    208      -6.4843      2.00000
    209      -6.4390      2.00000
    210      -6.4346      2.00000
    211      -6.4145      2.00000
    212      -6.3382      2.00000
    213      -6.3096      2.00000
    214      -6.2765      2.00000
    215      -6.1729      2.00000
    216      -6.0846      2.00000
    217      -6.0557      2.00000
    218      -6.0542      2.00000
    219      -5.9939      2.00000
    220      -5.9716      2.00000
    221      -5.8174      2.00000
    222      -5.7152      2.00000
    223      -5.6500      2.00000
    224      -5.6434      2.00000
    225      -5.6374      2.00000
    226      -5.5544      2.00000
    227      -5.4923      2.00000
    228      -5.4418      2.00000
    229      -5.4129      2.00000
    230      -5.3836      2.00000
    231      -5.3643      2.00000
    232      -5.2806      2.00000
    233      -5.2488      2.00000
    234      -5.2282      2.00000
    235      -5.1787      2.00000
    236      -5.1260      2.00000
    237      -5.0174      2.00000
    238      -4.8796      2.00000
    239      -4.7711      2.00000
    240      -4.7103      2.00000
    241      -4.6624      2.00000
    242      -4.6252      2.00000
    243      -4.5809      2.00000
    244      -4.5697      2.00000
    245      -4.5625      2.00000
    246      -4.4747      2.00000
    247      -4.4218      2.00000
    248      -4.4059      2.00000
    249      -4.3332      2.00000
    250      -4.3000      2.00000
    251      -4.2161      2.00000
    252      -4.2055      2.00000
    253      -4.1655      2.00000
    254      -4.1421      2.00000
    255      -4.1201      2.00000
    256      -4.1094      2.00000
    257      -4.0620      2.00000
    258      -4.0504      2.00000
    259      -3.9945      2.00000
    260      -3.9457      2.00000
    261      -3.9244      2.00000
    262      -3.8932      2.00000
    263      -3.8234      2.00000
    264      -3.7439      2.00000
    265      -3.6819      2.00000
    266      -3.6767      2.00000
    267      -3.6658      2.00000
    268      -3.5368      2.00000
    269      -2.5752      2.00000
    270      -2.5577      2.00000
    271      -2.4793      2.00000
    272      -2.4668      2.00000
    273      -2.4122      2.00000
    274      -2.4099      2.00000
    275      -2.3095      2.00000
    276      -2.2499      1.99999
    277      -2.1834      1.98798
    278      -2.1485      1.87272
    279      -2.1388      1.78885
    280      -2.1119      1.37438
    281      -2.1083      1.30174
    282      -1.8675      0.00000
    283      -1.4502      0.00000
    284      -0.8551      0.00000
    285      -0.8299      0.00000
    286      -0.7491      0.00000
    287       0.3205      0.00000
    288       0.3904      0.00000
    289       0.5844      0.00000
    290       0.5913      0.00000
    291       0.7218      0.00000
    292       0.8193      0.00000
    293       0.8335      0.00000
    294       0.9859      0.00000
    295       1.0750      0.00000
    296       1.1020      0.00000
    297       1.3558      0.00000
    298       1.4814      0.00000
    299       1.6084      0.00000
    300       1.6839      0.00000
    301       1.7467      0.00000
    302       1.9282      0.00000
    303       1.9298      0.00000
    304       1.9478      0.00000
    305       1.9776      0.00000
    306       2.0614      0.00000
    307       2.0762      0.00000
    308       2.1407      0.00000
    309       2.1789      0.00000
    310       2.1986      0.00000
    311       2.3988      0.00000
    312       2.4088      0.00000
    313       2.4417      0.00000
    314       2.4750      0.00000
    315       2.4834      0.00000
    316       2.5580      0.00000
    317       2.6288      0.00000
    318       2.6731      0.00000
    319       2.7011      0.00000
    320       2.7596      0.00000
    321       2.7821      0.00000
    322       2.7964      0.00000
    323       2.8055      0.00000
    324       2.8537      0.00000
    325       2.9102      0.00000
    326       2.9448      0.00000
    327       2.9489      0.00000
    328       2.9583      0.00000
    329       3.0326      0.00000
    330       3.0798      0.00000
    331       3.1025      0.00000
    332       3.1473      0.00000
    333       3.1875      0.00000
    334       3.3174      0.00000
    335       3.3405      0.00000
    336       3.3592      0.00000
    337       3.3811      0.00000
    338       3.4424      0.00000
    339       3.4557      0.00000
    340       3.5048      0.00000
    341       3.5396      0.00000
    342       3.5819      0.00000
    343       3.6008      0.00000
    344       3.6860      0.00000
    345       3.6957      0.00000
    346       3.7092      0.00000
    347       3.7519      0.00000
    348       3.8020      0.00000
    349       3.8259      0.00000
    350       3.8374      0.00000
    351       3.8675      0.00000
    352       3.9188      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.672  -0.235  -0.000  -0.004   0.000  -0.000  -0.004   0.000
 -0.235  -1.905  -0.000  -0.007   0.002  -0.000  -0.007   0.002
 -0.000  -0.000 -17.206  -0.000   0.000 -16.944  -0.000   0.000
 -0.004  -0.007  -0.000 -17.218  -0.006  -0.000 -16.955  -0.006
  0.000   0.002   0.000  -0.006 -17.222   0.000  -0.006 -16.959
 -0.000  -0.000 -16.944  -0.000   0.000 -16.678  -0.000   0.000
 -0.004  -0.007  -0.000 -16.955  -0.006  -0.000 -16.689  -0.006
  0.000   0.002   0.000  -0.006 -16.959   0.000  -0.006 -16.693
  0.000   0.000   0.001   0.000  -0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.005  -0.000   0.000  -0.005  -0.000   0.000
 -0.002  -0.000   0.000  -0.007  -0.001   0.000  -0.007  -0.001
 -0.005  -0.001   0.000   0.001  -0.005   0.000   0.001  -0.005
 -0.006  -0.001   0.000  -0.000   0.002   0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.104   0.036   0.000   0.106  -0.036   0.000   0.000   0.001   0.004   0.005
 -0.003   0.256   0.000   0.271  -0.144   0.000  -0.208   0.120   0.000   0.000  -0.003  -0.021  -0.021
  0.000   0.000   4.372   0.000   0.000  -2.275   0.000   0.000  -0.063   0.105   0.000   0.000   0.000
 -0.104   0.271   0.000   3.378  -0.717   0.000  -1.425   0.636   0.000   0.000   0.049  -0.040  -0.055
  0.036  -0.144   0.000  -0.717   2.801   0.000   0.635  -0.905   0.000   0.000   0.005  -0.003   0.021
  0.000   0.000  -2.275   0.000   0.000   2.195   0.000   0.000   0.054  -0.085   0.000   0.000   0.000
  0.106  -0.208   0.000  -1.425   0.635   0.000   1.482  -0.557   0.000   0.000  -0.031   0.033   0.049
 -0.036   0.120   0.000   0.636  -0.905   0.000  -0.557   1.017   0.000   0.000  -0.002   0.010  -0.021
  0.000   0.000  -0.063   0.000   0.000   0.054   0.000   0.000   0.008  -0.005   0.000   0.000   0.000
  0.000   0.000   0.105   0.000   0.000  -0.085   0.000   0.000  -0.005   0.016   0.000   0.000   0.000
  0.001  -0.003   0.000   0.049   0.005   0.000  -0.031  -0.002   0.000   0.000   0.003  -0.002   0.000
  0.004  -0.021   0.000  -0.040  -0.003   0.000   0.033   0.010   0.000   0.000  -0.002   0.005   0.001
  0.005  -0.021   0.000  -0.055   0.021   0.000   0.049  -0.021   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194551
  Edisp (eV):   -8.81680

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  100934.47316 99745.59172************    -0.00000    -0.00000   117.74206
  Hartree109983.74391109355.20905-98112.00131    -0.00000    -0.00000   199.80798
  E(xc)   -2502.27268 -2505.42057 -2503.19178     0.00000    -0.00000     0.87196
  Local  ************************202036.62938     0.00000     0.00000  -314.82389
  n-local  -662.52928  -672.22585  -677.57265     0.00000     0.00000   -10.77971
  augment   147.56441   160.73352   161.12616    -0.00000    -0.00000    -0.81601
  Kinetic 10103.75861 10315.12897 10276.88757     0.00000     0.00000     5.19247
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -9.02495    -9.30659    -7.05930    -0.00000     0.00000    -0.02319
  -------------------------------------------------------------------------------------
  Total       7.92191    11.22861     0.52120     0.00000     0.00000    -2.82832
  in kB       3.44479     4.88268     0.22664     0.00000     0.00000    -1.22988
  external pressure =        2.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.147E+03 -.266E-11 0.795E+03   -.146E+03 -.314E-12 -.798E+03   -.982E+00 0.000E+00 0.265E+01   0.642E-01 0.110E-11 -.986E-01
   -.123E+03 0.119E-11 -.155E+02   0.122E+03 -.176E-11 0.121E+02   0.328E+00 0.000E+00 0.329E+01   0.777E-02 0.983E-12 -.800E-01
   0.538E+02 -.788E+02 0.110E+03   -.539E+02 0.780E+02 -.114E+03   0.135E+00 0.726E+00 0.375E+01   0.526E-02 -.631E-02 -.155E-01
   0.538E+02 0.788E+02 0.110E+03   -.539E+02 -.780E+02 -.114E+03   0.135E+00 -.726E+00 0.375E+01   0.526E-02 0.631E-02 -.155E-01
   -.903E+02 -.595E-12 0.381E+02   0.912E+02 0.881E-12 -.405E+02   -.761E+00 0.000E+00 0.229E+01   -.361E-02 -.103E-11 -.269E-01
   0.940E+02 -.113E-11 0.787E+03   -.937E+02 0.370E-12 -.791E+03   -.520E+00 0.000E+00 0.417E+01   -.518E-01 -.540E-12 0.590E-01
   -.645E+02 -.102E+03 0.759E+03   0.650E+02 0.101E+03 -.763E+03   -.291E+00 0.272E+00 0.380E+01   -.955E-01 0.488E-01 -.510E-01
   -.645E+02 0.102E+03 0.759E+03   0.650E+02 -.101E+03 -.763E+03   -.291E+00 -.272E+00 0.380E+01   -.955E-01 -.488E-01 -.510E-01
   0.779E+01 -.124E+01 0.922E+02   -.767E+01 0.767E+00 -.939E+02   -.265E+00 0.615E+00 0.168E+01   0.240E-02 -.636E-02 -.238E-01
   0.779E+01 0.124E+01 0.922E+02   -.767E+01 -.767E+00 -.939E+02   -.265E+00 -.615E+00 0.168E+01   0.240E-02 0.636E-02 -.238E-01
   0.572E+01 0.151E+02 -.234E+03   -.559E+01 -.145E+02 0.233E+03   -.930E-01 -.578E+00 0.643E+00   -.278E-02 0.122E-01 -.106E-01
   0.572E+01 -.151E+02 -.234E+03   -.559E+01 0.145E+02 0.233E+03   -.930E-01 0.578E+00 0.643E+00   -.278E-02 -.122E-01 -.106E-01
   0.110E+02 -.591E-12 -.254E+03   -.119E+02 0.259E-12 0.253E+03   0.858E+00 0.000E+00 0.146E+01   -.342E-02 -.231E-12 0.214E-02
   0.287E+02 -.450E-12 -.282E+03   -.288E+02 0.306E-11 0.281E+03   -.479E-01 0.000E+00 0.162E+01   0.849E-02 0.134E-12 -.167E-01
   0.370E+01 -.211E+02 -.212E+03   -.426E+01 0.195E+02 0.211E+03   0.488E+00 0.132E+01 0.541E+00   0.134E-02 0.892E-02 -.377E-02
   0.370E+01 0.211E+02 -.212E+03   -.426E+01 -.195E+02 0.211E+03   0.488E+00 -.132E+01 0.541E+00   0.134E-02 -.892E-02 -.377E-02
   0.163E+02 0.513E+01 -.386E+03   -.136E+02 -.531E+01 0.379E+03   -.312E+01 0.126E+00 0.782E+01   -.509E-02 0.126E-01 -.224E-01
   0.163E+02 -.513E+01 -.386E+03   -.136E+02 0.531E+01 0.379E+03   -.312E+01 -.126E+00 0.782E+01   -.509E-02 -.126E-01 -.224E-01
   0.609E+01 -.937E+01 -.414E+03   -.384E+01 0.101E+02 0.407E+03   -.222E+01 -.818E+00 0.649E+01   0.848E-02 0.236E-01 -.471E-01
   0.609E+01 0.937E+01 -.414E+03   -.384E+01 -.101E+02 0.407E+03   -.222E+01 0.818E+00 0.649E+01   0.848E-02 -.236E-01 -.471E-01
   0.100E+02 -.229E+01 0.766E+03   -.104E+02 0.750E+00 -.772E+03   0.263E+00 0.111E+01 0.555E+01   0.942E-02 -.699E-02 -.761E-01
   0.100E+02 0.229E+01 0.766E+03   -.104E+02 -.750E+00 -.772E+03   0.263E+00 -.111E+01 0.555E+01   0.942E-02 0.699E-02 -.761E-01
   -.110E+02 0.240E+02 0.739E+03   0.920E+01 -.237E+02 -.742E+03   0.174E+01 -.597E+00 0.333E+01   -.144E-02 0.362E-01 0.605E-01
   -.110E+02 -.240E+02 0.739E+03   0.920E+01 0.237E+02 -.742E+03   0.174E+01 0.597E+00 0.333E+01   -.144E-02 -.362E-01 0.605E-01
   0.871E+02 0.452E-12 0.245E+02   -.870E+02 -.131E-11 -.250E+02   -.472E-01 0.000E+00 0.555E+00   -.118E-01 0.855E-12 -.772E-01
   -.421E+02 0.197E-11 -.591E+03   0.422E+02 -.143E-11 0.590E+03   -.209E+00 0.000E+00 0.703E+00   -.130E-01 0.116E-11 -.529E-01
   -.523E+02 -.105E+03 -.212E+03   0.525E+02 0.105E+03 0.211E+03   -.209E+00 0.130E+00 0.815E+00   0.128E-02 0.876E-02 -.225E-01
   -.523E+02 0.105E+03 -.212E+03   0.525E+02 -.105E+03 0.211E+03   -.209E+00 -.130E+00 0.815E+00   0.128E-02 -.876E-02 -.225E-01
   0.102E+01 0.538E-13 0.307E+03   0.281E+00 0.550E-12 -.310E+03   -.154E+01 0.000E+00 0.311E+01   0.963E-02 -.546E-12 -.207E-02
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 -----------------------------------------------------------------------------------------------
   -.936E+01 0.105E-09 -.347E+03   -.412E-12 0.323E-12 0.263E-11   0.942E+01 0.000E+00 0.350E+03   -.457E-01 -.167E-11 -.213E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.72571      8.02780      1.73477        -0.195319      0.000000      0.083666
      4.99406      8.02780      5.41104        -0.065517      0.000000     -0.053802
      5.33932     12.97387      4.48648         0.100535     -0.048652      0.006945
      5.33932      3.08173      4.48648         0.100535      0.048652      0.006945
      0.45650      0.00000      5.21410         0.035726      0.000000     -0.050647
      3.62572      0.00000      1.84450        -0.234788      0.000000     -0.003265
      2.70050      5.22172      2.11420         0.078077      0.126580      0.065300
      2.70050     10.83388      2.11420         0.078077     -0.126580      0.065300
      9.09584     11.83159      3.41573        -0.128888      0.174355      0.113140
      9.09584      4.22401      3.41573        -0.128888     -0.174355      0.113140
      1.08260     11.71252      8.53163         0.044685     -0.021610     -0.083382
      1.08260      4.34308      8.53163         0.044685      0.021610     -0.083382
      8.20295      0.00000      8.87662         0.008550      0.000000     -0.050015
      3.27488      8.02780      8.94186        -0.081032      0.000000      0.110394
      6.02492     12.49547      8.35098        -0.077303     -0.234632      0.122969
      6.02492      3.56013      8.35098        -0.077303      0.234632      0.122969
      8.53982     13.37828      7.07741        -0.326352      0.011151      0.579370
      8.53982      2.67732      7.07741        -0.326352     -0.011151      0.579370
      3.73236     10.79309      7.27422         0.014177     -0.111204      0.038618
      3.73236      5.26251      7.27422         0.014177      0.111204      0.038618
      9.33938      5.32492      0.74785        -0.136430     -0.441402      0.160915
      9.33938     10.73068      0.74785        -0.136430      0.441402      0.160915
      4.70329      2.91582      0.98687        -0.014988     -0.259863     -0.170595
      4.70329     13.13978      0.98687        -0.014988      0.259863     -0.170595
      1.72590      8.02780      5.19876         0.022967      0.000000      0.070035
      7.99365      8.02780      8.05305        -0.130708      0.000000      0.096893
      2.78219     14.09752      6.20465         0.060404      0.086113     -0.043880
      2.78219      1.95808      6.20465         0.060404     -0.086113     -0.043880
      6.82034      0.00000      4.15897        -0.234356      0.000000      0.332048
      0.48566      0.00000      2.28207        -0.006526      0.000000      0.120914
      5.64613      6.07676      3.26026         0.034361      0.082935     -0.037086
      5.64613      9.97884      3.26026         0.034361     -0.082935     -0.037086
      4.17191     11.91296      8.18996         0.055103     -0.008117      0.062171
      4.17191      4.14264      8.18996         0.055103      0.008117      0.062171
      8.86683     12.12694      7.86809         0.184923      0.046767      0.023378
      8.86683      3.92866      7.86809         0.184923     -0.046767      0.023378
      7.04201     13.44003      6.99491        -0.054409     -0.010426      0.123521
      7.04201      2.61557      6.99491        -0.054409      0.010426      0.123521
      8.96866     14.53972      7.96971         0.019935      0.046506      0.085337
      8.96866      1.51588      7.96971         0.019935     -0.046506      0.085337
      4.17519      9.49845      7.92359        -0.028767      0.061322      0.131242
      4.17519      6.55715      7.92359        -0.028767     -0.061322      0.131242
      2.24096     10.80919      7.26489        -0.258463      0.108179      0.227694
      2.24096      5.24641      7.26489        -0.258463     -0.108179      0.227694
      9.20298     13.46517      5.82132         0.077159     -0.066028     -0.528727
      9.20298      2.59043      5.82132         0.077159      0.066028     -0.528727
      4.29396     10.88649      5.95177         0.043814      0.088162      0.031827
      4.29396      5.16911      5.95177         0.043814     -0.088162      0.031827
      1.44400      8.02780      8.12943         0.017562      0.000000     -0.076315
      7.74809     10.97951      4.99055         0.170713      0.107510     -0.019570
      7.74809      5.07609      4.99055         0.170713     -0.107510     -0.019570
      1.82098     13.56116      8.88421        -0.038505      0.010820      0.121723
      1.82098      2.49444      8.88421        -0.038505     -0.010820      0.121723
      6.59489     10.63015      8.79760        -0.168430      0.251263      0.092966
      6.59489      5.42545      8.79760        -0.168430     -0.251263      0.092966
      0.90748     10.94714      4.77010        -0.025184     -0.203164     -0.128655
      0.90748      5.10846      4.77010        -0.025184      0.203164     -0.128655
      2.97602      8.02780      2.27533        -0.272455      0.000000      0.314831
      4.23980      4.15135      0.34986         0.028682      0.244487     -0.051555
      4.23980     11.90425      0.34986         0.028682     -0.244487     -0.051555
      8.89810      3.91593      0.80400        -0.041263     -0.383825      0.108575
      8.89810     12.13967      0.80400        -0.041263      0.383825      0.108575
      1.07069      5.40987      0.15514         0.334111      0.174522     -0.238214
      1.07069     10.64573      0.15514         0.334111     -0.174522     -0.238214
      8.37851      6.18736      0.08072        -0.321536      0.289853     -0.284122
      8.37851      9.86824      0.08072        -0.321536     -0.289853     -0.284122
      4.35891      1.74489      0.15639         0.105495      0.120923      0.012468
      4.35891     14.31071      0.15639         0.105495     -0.120923      0.012468
      6.19490      2.96754      1.14234         0.123251     -0.060865      0.046739
      6.19490     13.08806      1.14234         0.123251      0.060865      0.046739
      9.43482      5.75215      2.25303         0.058016      0.355365      0.034011
      9.43482     10.30345      2.25303         0.058016     -0.355365      0.034011
      4.06649      2.75834      2.36312         0.035180     -0.065359     -0.092392
      4.06649     13.29726      2.36312         0.035180      0.065359     -0.092392
      5.07410      8.02780     10.08420         0.069400      0.000000     -0.028306
      6.35247      0.00000      9.14857         0.309191      0.000000      0.100733
      0.16264      0.00000     10.29501        -0.282765      0.000000      0.670028
      1.01021      2.83817      3.28414         0.067692     -0.224121     -0.031885
      1.01021     13.21743      3.28414         0.067692      0.224121     -0.031885
      5.87943     13.28831     10.24149         0.031670     -0.103587     -0.107510
      5.87943      2.76729     10.24149         0.031670      0.103587     -0.107510
      0.78879     10.66378     10.21608         0.043134     -0.208491      0.152595
      0.78879      5.39182     10.21608         0.043134      0.208491      0.152595
      7.62348      2.87088      3.16049         0.103888     -0.018960     -0.188709
      7.62348     13.18472      3.16049         0.103888      0.018960     -0.188709
      5.27938      0.00000      6.49565         0.205403      0.000000      0.021643
      1.48978      8.02780      7.10794        -0.005373      0.000000      0.069642
      0.46916      8.02780      8.33600         0.199908      0.000000      0.018724
      7.01926     10.50450      4.45639        -0.070712     -0.027106     -0.077238
      7.01926      5.55110      4.45639        -0.070712      0.027106     -0.077238
      8.25122     10.30716      5.48141        -0.004132     -0.039697     -0.102934
      8.25122      5.74844      5.48141        -0.004132      0.039697     -0.102934
      2.34021     13.78493      8.01150        -0.048132     -0.022221     -0.072864
      2.34021      2.27067      8.01150        -0.048132      0.022221     -0.072864
      1.03009     14.14449      8.79758        -0.058048     -0.067539     -0.108930
      1.03009      1.91111      8.79758        -0.058048      0.067539     -0.108930
      7.33413     10.14396      8.36774         0.058544     -0.271173     -0.005513
      7.33413      5.91164      8.36774         0.058544      0.271173     -0.005513
      5.80585     10.03671      8.71042         0.087920     -0.025217     -0.079576
      5.80585      6.01889      8.71042         0.087920      0.025217     -0.079576
      1.04666      9.96375      4.78911         0.074444      0.111310     -0.055810
      1.04666      6.09185      4.78911         0.074444     -0.111310     -0.055810
      1.51750     11.29960      5.43755         0.040253      0.075712      0.107459
      1.51750      4.75600      5.43755         0.040253     -0.075712      0.107459
      2.72313      8.02780      3.22754        -0.002208      0.000000     -0.299525
      3.94742      8.02780      2.28286         0.348994      0.000000     -0.008333
      5.12109      8.02780     11.05482         0.039745      0.000000      0.072937
      5.99029      8.02780      9.71237        -0.008964      0.000000      0.056829
      5.61569      0.00000      7.42483        -0.038598      0.000000      0.035608
      0.13842      0.00000     11.28580         0.044958      0.000000     -0.662911
      5.49885      0.00000      9.59010        -0.154852      0.000000      0.125390
      1.10525      0.00000     10.02770         0.046690      0.000000      0.060445
      1.68782      2.68772      3.97428        -0.100898      0.035854     -0.197657
      1.68782     13.36788      3.97428        -0.100898     -0.035854     -0.197657
      0.92836      1.97889      2.76833        -0.026013      0.172684      0.060664
      0.92836     14.07671      2.76833        -0.026013     -0.172684      0.060664
      5.01395     13.22894     10.69379         0.109475      0.010945     -0.021018
      5.01395      2.82666     10.69379         0.109475     -0.010945     -0.021018
      6.30490     14.13623     10.49475        -0.185709      0.088786     -0.190123
      6.30490      1.91937     10.49475        -0.185709     -0.088786     -0.190123
      9.49459     10.44308     10.55909         0.258533     -0.036264     -0.087254
      9.49459      5.61252     10.55909         0.258533      0.036264     -0.087254
      1.40918      9.90698     10.48101        -0.265624      0.147787     -0.128287
      1.40918      6.14862     10.48101        -0.265624     -0.147787     -0.128287
      7.95666      1.95347      3.15822        -0.009209      0.113216     -0.131013
      7.95666     14.10213      3.15822        -0.009209     -0.113216     -0.131013
      7.03966      2.94672      2.24968         0.075602     -0.013892      0.188070
      7.03966     13.10888      2.24968         0.075602      0.013892      0.188070
      6.03973      0.00000      5.35834         0.160030      0.000000     -0.081463
      4.29854      0.00000      6.44068        -0.057228      0.000000      0.087433
 -----------------------------------------------------------------------------------
    total drift:                                0.010686      0.000000     -0.001117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -663.5151902505 eV

  energy  without entropy=     -663.4508329411  energy(sigma->0) =     -663.48301160
 
 d Force = 0.4023693E-01[-0.499E-03, 0.810E-01]  d Energy = 0.3915855E-01 0.108E-02
 d Force = 0.3316143E+03[ 0.333E+03, 0.330E+03]  d Ewald  = 0.3316126E+03 0.170E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7757835E-01  (-0.1007669E+02)
 number of electron     559.9999956 magnetization 
 augmentation part       34.4949462 magnetization 

  free energy =  -0.654621181391E+03  energy without entropy=  -0.654562504207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.9389709E+00  (-0.1357677E+01)
 number of electron     559.9999955 magnetization 
 augmentation part       34.4711758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2930
  0.2930

  free energy =  -0.655560152331E+03  energy without entropy=  -0.655492812375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.2991851E+00  (-0.5608963E+00)
 number of electron     559.9999952 magnetization 
 augmentation part       34.9630107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2548
  0.2698  0.2399

  free energy =  -0.655260967256E+03  energy without entropy=  -0.655256717013E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4123442E+00  (-0.2114153E+00)
 number of electron     559.9999955 magnetization 
 augmentation part       34.6097033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4903
  0.6514  0.6514  0.1681

  free energy =  -0.654848623054E+03  energy without entropy=  -0.654788100185E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2811141E+00  (-0.4367200E+00)
 number of electron     559.9999958 magnetization 
 augmentation part       34.2752108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4134
  0.9212  0.2875  0.2875  0.1575

  free energy =  -0.655129737181E+03  energy without entropy=  -0.655088424527E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2950180E+00  (-0.1100744E+00)
 number of electron     559.9999956 magnetization 
 augmentation part       34.4907602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5000
  1.0050  0.7478  0.2915  0.2915  0.1641

  free energy =  -0.654834719176E+03  energy without entropy=  -0.654780111020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1408743E-01  (-0.8974103E-02)
 number of electron     559.9999956 magnetization 
 augmentation part       34.5121269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7085
  2.0461  0.9712  0.4350  0.3174  0.3174  0.1636

  free energy =  -0.654820631747E+03  energy without entropy=  -0.654757354402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2664622E-01  (-0.9621196E-02)
 number of electron     559.9999957 magnetization 
 augmentation part       34.4177335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.3715  1.0470  0.8366  0.4999  0.1636  0.2992  0.2992

  free energy =  -0.654847277968E+03  energy without entropy=  -0.654778926817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1981904E-01  (-0.5114430E-01)
 number of electron     559.9999955 magnetization 
 augmentation part       34.5850486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  2.4187  1.0591  0.7392  0.7392  0.2999  0.2999  0.1636  0.3423

  free energy =  -0.654827458924E+03  energy without entropy=  -0.654763656061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.8082053E-02  (-0.3409427E-02)
 number of electron     559.9999956 magnetization 
 augmentation part       34.5408106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7338
  2.4704  0.8452  0.8452  0.8426  0.2996  0.2996  0.1636  0.4190  0.4190

  free energy =  -0.654819376871E+03  energy without entropy=  -0.654753599932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.7670390E-03  (-0.4023460E-03)
 number of electron     559.9999956 magnetization 
 augmentation part       34.5408106 magnetization 

  free energy =  -0.654818609832E+03  energy without entropy=  -0.654753553396E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0969       2 -39.2173       3 -38.4069       4 -38.4069       5 -39.2930
       6 -37.3296       7 -37.1072       8 -37.1072       9 -42.2344      10 -42.2344
      11 -45.1720      12 -45.1720      13 -45.2230      14 -44.7353      15 -45.3490
      16 -45.3490      17-100.4462      18-100.4462      19-100.1621      20-100.1621
      21 -96.2255      22 -96.2255      23 -96.1711      24 -96.1711      25 -97.5514
      26 -98.2547      27 -97.4909      28 -97.4909      29 -98.2114      30 -96.0260
      31 -96.0586      32 -96.0586      33 -79.9448      34 -79.9448      35 -80.2652
      36 -80.2652      37 -80.2437      38 -80.2437      39 -80.3064      40 -80.3064
      41 -79.9387      42 -79.9387      43 -79.9872      44 -79.9872      45 -79.5367
      46 -79.5367      47 -79.3166      48 -79.3166      49 -79.7076      50 -78.6206
      51 -78.6206      52 -80.4572      53 -80.4572      54 -80.7820      55 -80.7820
      56 -78.9533      57 -78.9533      58 -77.4212      59 -75.8733      60 -75.8733
      61 -76.0101      62 -76.0101      63 -76.0105      64 -76.0105      65 -75.9856
      66 -75.9856      67 -75.8399      68 -75.8399      69 -76.2589      70 -76.2589
      71 -76.3123      72 -76.3123      73 -75.9841      74 -75.9841      75 -81.1634
      76 -79.4849      77 -82.3402      78 -78.5265      79 -78.5265      80 -82.0737
      81 -82.0737      82 -81.5006      83 -81.5006      84 -77.5788      85 -77.5788
      86 -79.9576      87 -42.4632      88 -43.1142      89 -41.2430      90 -41.2430
      91 -42.7981      92 -42.7981      93 -42.7837      94 -42.7837      95 -44.1970
      96 -44.1970      97 -44.0413      98 -44.0413      99 -44.1673     100 -44.1673
     101 -42.3171     102 -42.3171     103 -42.9422     104 -42.9422     105 -41.4436
     106 -41.3465     107 -44.9329     108 -44.5659     109 -43.4787     110 -45.9360
     111 -44.3619     112 -45.9403     113 -42.4681     114 -42.4681     115 -41.4962
     116 -41.4962     117 -45.7465     118 -45.7465     119 -45.5369     120 -45.5369
     121 -45.0912     122 -45.0912     123 -44.2192     124 -44.2192     125 -41.7365
     126 -41.7365     127 -39.5142     128 -39.5142     129 -41.2157     130 -43.2248
 
 
 
 E-fermi :  -2.0691     XC(G=0):  -4.2141     alpha+bet : -3.1975

 Fermi energy:        -2.0691055048

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0262      2.00000
      2     -31.9471      2.00000
      3     -31.1557      2.00000
      4     -31.1557      2.00000
      5     -30.0791      2.00000
      6     -29.8617      2.00000
      7     -29.8610      2.00000
      8     -29.8387      2.00000
      9     -28.8642      2.00000
     10     -28.8591      2.00000
     11     -28.6150      2.00000
     12     -28.6098      2.00000
     13     -26.9000      2.00000
     14     -26.6492      2.00000
     15     -26.6452      2.00000
     16     -25.8811      2.00000
     17     -25.8800      2.00000
     18     -25.7504      2.00000
     19     -25.4144      2.00000
     20     -25.4017      2.00000
     21     -25.0547      2.00000
     22     -25.0519      2.00000
     23     -24.7963      2.00000
     24     -24.7946      2.00000
     25     -24.7334      2.00000
     26     -24.7302      2.00000
     27     -24.6947      2.00000
     28     -24.6896      2.00000
     29     -24.6877      2.00000
     30     -24.6825      2.00000
     31     -24.5764      2.00000
     32     -24.5447      2.00000
     33     -24.5393      2.00000
     34     -24.5284      2.00000
     35     -24.5166      2.00000
     36     -24.4149      2.00000
     37     -24.4066      2.00000
     38     -24.3466      2.00000
     39     -24.2930      2.00000
     40     -24.1708      2.00000
     41     -23.6894      2.00000
     42     -23.6858      2.00000
     43     -23.4054      2.00000
     44     -23.1705      2.00000
     45     -23.1701      2.00000
     46     -23.1087      2.00000
     47     -23.1057      2.00000
     48     -22.2000      2.00000
     49     -22.1529      2.00000
     50     -22.1500      2.00000
     51     -20.6884      2.00000
     52     -20.6880      2.00000
     53     -20.6023      2.00000
     54     -20.6008      2.00000
     55     -20.5296      2.00000
     56     -20.5295      2.00000
     57     -20.4947      2.00000
     58     -20.4884      2.00000
     59     -20.3617      2.00000
     60     -20.3581      2.00000
     61     -20.3378      2.00000
     62     -20.3372      2.00000
     63     -18.1886      2.00000
     64     -17.7628      2.00000
     65     -17.2118      2.00000
     66     -17.1459      2.00000
     67     -17.0822      2.00000
     68     -15.9390      2.00000
     69     -15.8997      2.00000
     70     -15.8707      2.00000
     71     -15.5615      2.00000
     72     -15.5460      2.00000
     73     -15.5112      2.00000
     74     -15.2802      2.00000
     75     -15.2686      2.00000
     76     -15.2308      2.00000
     77     -14.9692      2.00000
     78     -14.7888      2.00000
     79     -14.7791      2.00000
     80     -14.7436      2.00000
     81     -14.7249      2.00000
     82     -14.6763      2.00000
     83     -14.6736      2.00000
     84     -14.6216      2.00000
     85     -14.5960      2.00000
     86     -14.5828      2.00000
     87     -14.5752      2.00000
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    322       2.7855      0.00000
    323       2.7864      0.00000
    324       2.8304      0.00000
    325       2.8853      0.00000
    326       2.9189      0.00000
    327       2.9345      0.00000
    328       2.9537      0.00000
    329       3.0286      0.00000
    330       3.0752      0.00000
    331       3.1002      0.00000
    332       3.1439      0.00000
    333       3.1661      0.00000
    334       3.3039      0.00000
    335       3.3286      0.00000
    336       3.3447      0.00000
    337       3.3743      0.00000
    338       3.4155      0.00000
    339       3.4564      0.00000
    340       3.4990      0.00000
    341       3.5203      0.00000
    342       3.5904      0.00000
    343       3.5939      0.00000
    344       3.6727      0.00000
    345       3.6905      0.00000
    346       3.7115      0.00000
    347       3.7460      0.00000
    348       3.7924      0.00000
    349       3.8275      0.00000
    350       3.8375      0.00000
    351       3.8697      0.00000
    352       3.9148      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.672  -0.234   0.000  -0.004   0.000   0.000  -0.004   0.000
 -0.234  -1.905   0.000  -0.007   0.002   0.000  -0.006   0.002
  0.000   0.000 -17.204  -0.000  -0.000 -16.942  -0.000  -0.000
 -0.004  -0.007  -0.000 -17.216  -0.006  -0.000 -16.953  -0.006
  0.000   0.002  -0.000  -0.006 -17.220  -0.000  -0.006 -16.957
  0.000   0.000 -16.942  -0.000  -0.000 -16.676  -0.000  -0.000
 -0.004  -0.006  -0.000 -16.953  -0.006  -0.000 -16.687  -0.006
  0.000   0.002  -0.000  -0.006 -16.957  -0.000  -0.006 -16.691
 -0.000  -0.000   0.001  -0.000   0.000   0.001  -0.000   0.000
 -0.000  -0.000  -0.005   0.000  -0.000  -0.005   0.000  -0.000
 -0.002  -0.000  -0.000  -0.007  -0.001  -0.000  -0.007  -0.001
 -0.005  -0.001  -0.000   0.001  -0.005  -0.000   0.001  -0.005
 -0.006  -0.001  -0.000  -0.000   0.002  -0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.102   0.037   0.000   0.103  -0.037   0.000   0.000   0.001   0.003   0.005
 -0.003   0.254   0.000   0.261  -0.145   0.000  -0.199   0.120   0.000   0.000  -0.003  -0.020  -0.021
  0.000   0.000   4.363   0.000   0.000  -2.265   0.000   0.000  -0.064   0.103   0.000   0.000   0.000
 -0.102   0.261   0.000   3.354  -0.699   0.000  -1.401   0.619   0.000   0.000   0.046  -0.038  -0.055
  0.037  -0.145   0.000  -0.699   2.785   0.000   0.619  -0.890   0.000   0.000   0.006  -0.004   0.020
  0.000   0.000  -2.265   0.000   0.000   2.184   0.000   0.000   0.054  -0.084   0.000   0.000   0.000
  0.103  -0.199   0.000  -1.401   0.619   0.000   1.457  -0.543   0.000   0.000  -0.029   0.031   0.049
 -0.037   0.120   0.000   0.619  -0.890   0.000  -0.543   1.004   0.000   0.000  -0.004   0.011  -0.021
  0.000   0.000  -0.064   0.000   0.000   0.054   0.000   0.000   0.008  -0.004   0.000   0.000   0.000
  0.000   0.000   0.103   0.000   0.000  -0.084   0.000   0.000  -0.004   0.015   0.000   0.000   0.000
  0.001  -0.003   0.000   0.046   0.006   0.000  -0.029  -0.004   0.000   0.000   0.003  -0.002   0.000
  0.003  -0.020   0.000  -0.038  -0.004   0.000   0.031   0.011   0.000   0.000  -0.002   0.005   0.001
  0.005  -0.021   0.000  -0.055   0.020   0.000   0.049  -0.021   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194600
  Edisp (eV):   -8.79816

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  100553.09513 99361.11635************     0.00000    -0.00000   101.52821
  Hartree109605.98019108962.67696-97728.11690    -0.00000    -0.00000   188.56884
  E(xc)   -2501.88020 -2505.04443 -2502.87652     0.00000     0.00000     0.85324
  Local  ************************201271.88586     0.00000     0.00000  -287.86455
  n-local  -662.63336  -671.64902  -677.68359    -0.00000     0.00000   -10.77963
  augment   147.41753   160.60112   160.84044    -0.00000     0.00000    -0.68542
  Kinetic 10101.77570 10312.97048 10273.98872     0.00000     0.00000     7.25771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.97519    -9.25803    -7.04158    -0.00000     0.00000    -0.02624
  -------------------------------------------------------------------------------------
  Total       5.28977    11.03534    -2.43934     0.00000     0.00000    -1.14784
  in kB       2.30022     4.79864    -1.06073     0.00000     0.00000    -0.49913
  external pressure =        2.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E+03 0.110E-11 0.801E+03   -.145E+03 0.151E-13 -.803E+03   -.100E+01 0.000E+00 0.258E+01   0.928E-01 -.481E-12 -.181E+00
   -.124E+03 -.156E-11 -.188E+02   0.124E+03 0.480E-13 0.154E+02   0.357E+00 0.000E+00 0.333E+01   -.267E-01 -.759E-12 -.395E-01
   0.540E+02 -.791E+02 0.112E+03   -.541E+02 0.784E+02 -.116E+03   0.133E+00 0.716E+00 0.375E+01   -.362E-02 -.123E+00 -.147E+00
   0.540E+02 0.791E+02 0.112E+03   -.541E+02 -.784E+02 -.116E+03   0.133E+00 -.716E+00 0.375E+01   -.362E-02 0.123E+00 -.147E+00
   -.909E+02 0.481E-12 0.355E+02   0.917E+02 -.533E-14 -.377E+02   -.752E+00 0.000E+00 0.231E+01   0.863E-02 0.531E-12 -.233E+00
   0.949E+02 0.436E-11 0.793E+03   -.945E+02 0.657E-13 -.797E+03   -.531E+00 0.000E+00 0.407E+01   -.550E-01 -.551E-13 -.696E-01
   -.637E+02 -.102E+03 0.762E+03   0.643E+02 0.102E+03 -.766E+03   -.311E+00 0.271E+00 0.380E+01   -.132E+00 0.103E+00 -.137E+00
   -.637E+02 0.102E+03 0.762E+03   0.643E+02 -.102E+03 -.766E+03   -.311E+00 -.271E+00 0.380E+01   -.132E+00 -.103E+00 -.137E+00
   0.754E+01 -.989E+00 0.922E+02   -.745E+01 0.560E+00 -.938E+02   -.204E+00 0.628E+00 0.166E+01   0.381E-02 -.278E-01 -.497E-01
   0.754E+01 0.989E+00 0.922E+02   -.745E+01 -.560E+00 -.938E+02   -.204E+00 -.628E+00 0.166E+01   0.381E-02 0.278E-01 -.497E-01
   0.575E+01 0.151E+02 -.233E+03   -.559E+01 -.145E+02 0.232E+03   -.552E-01 -.538E+00 0.660E+00   0.860E-02 -.838E-01 -.474E-02
   0.575E+01 -.151E+02 -.233E+03   -.559E+01 0.145E+02 0.232E+03   -.552E-01 0.538E+00 0.660E+00   0.860E-02 0.838E-01 -.474E-02
   0.104E+02 -.708E-13 -.251E+03   -.113E+02 0.472E-14 0.250E+03   0.972E+00 0.000E+00 0.140E+01   0.128E-01 0.669E-13 -.617E-01
   0.295E+02 0.545E-12 -.282E+03   -.294E+02 0.770E-14 0.280E+03   -.210E+00 0.000E+00 0.165E+01   -.323E-01 0.160E-13 0.332E-01
   0.394E+01 -.211E+02 -.209E+03   -.449E+01 0.196E+02 0.209E+03   0.431E+00 0.130E+01 0.481E+00   -.501E-02 -.738E-01 -.374E-01
   0.394E+01 0.211E+02 -.209E+03   -.449E+01 -.196E+02 0.209E+03   0.431E+00 -.130E+01 0.481E+00   -.501E-02 0.738E-01 -.374E-01
   0.127E+02 0.500E+01 -.381E+03   -.101E+02 -.503E+01 0.374E+03   -.254E+01 0.355E+00 0.692E+01   0.176E-01 -.157E+00 -.148E+00
   0.127E+02 -.500E+01 -.381E+03   -.101E+02 0.503E+01 0.374E+03   -.254E+01 -.355E+00 0.692E+01   0.176E-01 0.157E+00 -.148E+00
   0.698E+01 -.116E+02 -.412E+03   -.471E+01 0.124E+02 0.405E+03   -.237E+01 -.736E+00 0.632E+01   -.381E-01 -.171E+00 -.309E-02
   0.698E+01 0.116E+02 -.412E+03   -.471E+01 -.124E+02 0.405E+03   -.237E+01 0.736E+00 0.632E+01   -.381E-01 0.171E+00 -.309E-02
   0.818E+01 -.374E+01 0.764E+03   -.869E+01 0.207E+01 -.769E+03   0.378E+00 0.131E+01 0.526E+01   0.198E-01 0.275E-01 -.135E+00
   0.818E+01 0.374E+01 0.764E+03   -.869E+01 -.207E+01 -.769E+03   0.378E+00 -.131E+01 0.526E+01   0.198E-01 -.275E-01 -.135E+00
   -.104E+02 0.247E+02 0.733E+03   0.868E+01 -.244E+02 -.737E+03   0.183E+01 -.354E+00 0.370E+01   -.288E-01 0.506E-01 0.805E-02
   -.104E+02 -.247E+02 0.733E+03   0.868E+01 0.244E+02 -.737E+03   0.183E+01 0.354E+00 0.370E+01   -.288E-01 -.506E-01 0.805E-02
   0.881E+02 -.537E-12 0.244E+02   -.881E+02 0.567E-14 -.249E+02   -.356E-01 0.000E+00 0.529E+00   0.967E-02 -.364E-12 -.131E-01
   -.414E+02 -.136E-11 -.596E+03   0.414E+02 -.314E-13 0.595E+03   -.255E+00 0.000E+00 0.707E+00   0.694E-01 -.156E-12 0.291E-01
   -.522E+02 -.105E+03 -.212E+03   0.525E+02 0.105E+03 0.211E+03   -.190E+00 0.134E+00 0.870E+00   -.501E-02 -.115E+00 -.174E+00
   -.522E+02 0.105E+03 -.212E+03   0.525E+02 -.105E+03 0.211E+03   -.190E+00 -.134E+00 0.870E+00   -.501E-02 0.115E+00 -.174E+00
   0.256E+01 -.116E-11 0.304E+03   -.120E+01 0.338E-13 -.307E+03   -.165E+01 0.000E+00 0.320E+01   0.135E-01 0.385E-12 -.124E+00
   0.440E+02 -.416E-12 0.736E+03   -.446E+02 0.891E-15 -.737E+03   0.684E+00 0.000E+00 0.157E+01   -.103E-01 0.848E-14 -.862E-01
   -.127E+01 -.893E+02 0.446E+03   0.721E+00 0.892E+02 -.447E+03   0.566E+00 0.234E+00 0.123E+01   0.214E-01 0.710E-01 -.615E-01
   -.127E+01 0.893E+02 0.446E+03   0.721E+00 -.892E+02 -.447E+03   0.566E+00 -.234E+00 0.123E+01   0.214E-01 -.710E-01 -.615E-01
   -.438E+02 -.215E+03 -.746E+03   0.451E+02 0.245E+03 0.771E+03   -.109E+01 -.298E+02 -.255E+02   -.634E-01 -.239E+00 -.489E-01
   -.438E+02 0.215E+03 -.746E+03   0.451E+02 -.245E+03 0.771E+03   -.109E+01 0.298E+02 -.255E+02   -.634E-01 0.239E+00 -.489E-01
   -.407E+02 0.247E+03 -.657E+03   0.406E+02 -.282E+03 0.675E+03   0.270E+00 0.348E+02 -.181E+02   0.341E-01 -.211E+00 -.729E-01
   -.407E+02 -.247E+03 -.657E+03   0.406E+02 0.282E+03 0.675E+03   0.270E+00 -.348E+02 -.181E+02   0.341E-01 0.211E+00 -.729E-01
   0.261E+03 -.389E+02 -.335E+03   -.300E+03 0.472E+02 0.323E+03   0.393E+02 -.819E+01 0.129E+02   0.101E-01 -.150E+00 -.179E+00
   0.261E+03 0.389E+02 -.335E+03   -.300E+03 -.472E+02 0.323E+03   0.393E+02 0.819E+01 0.129E+02   0.101E-01 0.150E+00 -.179E+00
   -.625E+02 -.173E+03 -.669E+03   0.776E+02 0.197E+03 0.687E+03   -.151E+02 -.241E+02 -.180E+02   0.341E-01 -.146E+00 -.217E+00
   -.625E+02 0.173E+03 -.669E+03   0.776E+02 -.197E+03 0.687E+03   -.151E+02 0.241E+02 -.180E+02   0.341E-01 0.146E+00 -.217E+00
   -.634E+02 0.185E+03 -.625E+03   0.787E+02 -.216E+03 0.638E+03   -.152E+02 0.315E+02 -.130E+02   -.108E+00 -.117E+00 0.837E-01
   -.634E+02 -.185E+03 -.625E+03   0.787E+02 0.216E+03 0.638E+03   -.152E+02 -.315E+02 -.130E+02   -.108E+00 0.117E+00 0.837E-01
   0.252E+03 0.223E+02 -.405E+03   -.291E+03 -.283E+02 0.396E+03   0.392E+02 0.637E+01 0.897E+01   -.855E-02 -.180E+00 0.149E-01
   0.252E+03 -.223E+02 -.405E+03   -.291E+03 0.283E+02 0.396E+03   0.392E+02 -.637E+01 0.897E+01   -.855E-02 0.180E+00 0.149E-01
   -.116E+03 -.313E+02 0.782E+02   0.142E+03 0.336E+02 -.126E+03   -.255E+02 -.226E+01 0.477E+02   0.344E-01 -.106E+00 -.162E+00
   -.116E+03 0.313E+02 0.782E+02   0.142E+03 -.336E+02 -.126E+03   -.255E+02 0.226E+01 0.477E+02   0.344E-01 0.106E+00 -.162E+00
   -.963E+02 -.668E+01 0.837E+02   0.117E+03 0.931E+01 -.133E+03   -.203E+02 -.237E+01 0.493E+02   -.319E-02 -.109E+00 -.349E-01
   -.963E+02 0.668E+01 0.837E+02   0.117E+03 -.931E+01 -.133E+03   -.203E+02 0.237E+01 0.493E+02   -.319E-02 0.109E+00 -.349E-01
   0.724E+02 0.176E-11 -.622E+03   -.505E+02 0.343E-13 0.639E+03   -.217E+02 0.000E+00 -.180E+02   0.748E-01 -.699E-14 0.198E+00
   0.788E+01 0.908E+02 -.124E+02   -.881E+01 -.524E+02 0.121E+02   0.961E+00 -.384E+02 0.193E+00   0.310E-01 -.769E-01 -.937E-01
   0.788E+01 -.908E+02 -.124E+02   -.881E+01 0.524E+02 0.121E+02   0.961E+00 0.384E+02 0.193E+00   0.310E-01 0.769E-01 -.937E-01
   -.925E+02 -.388E+02 -.812E+03   0.110E+03 0.220E+02 0.840E+03   -.180E+02 0.172E+02 -.276E+02   -.141E-01 -.269E+00 -.964E-01
   -.925E+02 0.388E+02 -.812E+03   0.110E+03 -.220E+02 0.840E+03   -.180E+02 -.172E+02 -.276E+02   -.141E-01 0.269E+00 -.964E-01
   -.843E+02 0.963E+01 -.746E+03   0.884E+02 0.184E+02 0.766E+03   -.414E+01 -.277E+02 -.195E+02   -.226E-01 -.188E+00 -.301E-01
   -.843E+02 -.963E+01 -.746E+03   0.884E+02 -.184E+02 0.766E+03   -.414E+01 0.277E+02 -.195E+02   -.226E-01 0.188E+00 -.301E-01
   0.201E+02 0.521E+02 0.694E+02   -.437E+02 -.347E+02 -.925E+02   0.235E+02 -.173E+02 0.231E+02   0.158E-01 -.981E-01 -.113E+00
   0.201E+02 -.521E+02 0.694E+02   -.437E+02 0.347E+02 -.925E+02   0.235E+02 0.173E+02 0.231E+02   0.158E-01 0.981E-01 -.113E+00
   -.460E+01 0.715E-14 0.600E+03   -.236E+02 0.268E-14 -.637E+03   0.282E+02 0.000E+00 0.373E+02   -.290E-01 -.456E-12 -.596E-01
   0.458E+02 -.247E+03 0.968E+03   -.590E+02 0.288E+03 -.993E+03   0.131E+02 -.407E+02 0.250E+02   -.263E-01 0.963E-01 -.153E-01
   0.458E+02 0.247E+03 0.968E+03   -.590E+02 -.288E+03 -.993E+03   0.131E+02 0.407E+02 0.250E+02   -.263E-01 -.963E-01 -.153E-01
   0.579E+02 0.322E+03 0.804E+03   -.724E+02 -.368E+03 -.806E+03   0.144E+02 0.461E+02 0.281E+01   0.753E-01 0.150E+00 -.472E-01
   0.579E+02 -.322E+03 0.804E+03   -.724E+02 0.368E+03 -.806E+03   0.144E+02 -.461E+02 0.281E+01   0.753E-01 -.150E+00 -.472E-01
   -.240E+03 -.348E+02 0.984E+03   0.283E+03 0.377E+02 -.101E+04   -.429E+02 -.284E+01 0.241E+02   -.126E+00 0.571E-01 0.226E-02
   -.240E+03 0.348E+02 0.984E+03   0.283E+03 -.377E+02 -.101E+04   -.429E+02 0.284E+01 0.241E+02   -.126E+00 -.571E-01 0.226E-02
   0.212E+03 -.138E+03 0.981E+03   -.245E+03 0.165E+03 -.101E+04   0.329E+02 -.265E+02 0.264E+02   0.805E-01 -.276E-01 0.180E-01
   0.212E+03 0.138E+03 0.981E+03   -.245E+03 -.165E+03 -.101E+04   0.329E+02 0.265E+02 0.264E+02   0.805E-01 0.276E-01 0.180E-01
   0.553E+02 0.222E+03 0.101E+04   -.652E+02 -.258E+03 -.104E+04   0.984E+01 0.363E+02 0.315E+02   -.151E-01 0.360E-01 -.320E-01
   0.553E+02 -.222E+03 0.101E+04   -.652E+02 0.258E+03 -.104E+04   0.984E+01 -.363E+02 0.315E+02   -.151E-01 -.360E-01 -.320E-01
   -.240E+03 0.478E+02 0.753E+03   0.280E+03 -.461E+02 -.760E+03   -.404E+02 -.182E+01 0.749E+01   0.982E-01 0.270E-01 -.341E-01
   -.240E+03 -.478E+02 0.753E+03   0.280E+03 0.461E+02 -.760E+03   -.404E+02 0.182E+01 0.749E+01   0.982E-01 -.270E-01 -.341E-01
   0.193E+01 -.140E+03 0.287E+03   0.197E+01 0.158E+03 -.258E+03   -.380E+01 -.182E+02 -.288E+02   -.141E-01 0.286E-01 -.209E+00
   0.193E+01 0.140E+03 0.287E+03   0.197E+01 -.158E+03 -.258E+03   -.380E+01 0.182E+02 -.288E+02   -.141E-01 -.286E-01 -.209E+00
   0.132E+03 0.786E+02 0.296E+03   -.150E+03 -.827E+02 -.262E+03   0.187E+02 0.396E+01 -.342E+02   -.536E-01 0.593E-01 -.412E-01
   0.132E+03 -.786E+02 0.296E+03   -.150E+03 0.827E+02 -.262E+03   0.187E+02 -.396E+01 -.342E+02   -.536E-01 -.593E-01 -.412E-01
   0.691E+01 -.160E-11 -.884E+03   -.366E+02 -.197E-13 0.863E+03   0.300E+02 0.000E+00 0.206E+02   -.223E+00 0.263E-12 0.162E-01
   0.549E+02 0.255E-12 -.745E+03   -.334E+02 -.169E-13 0.730E+03   -.215E+02 0.000E+00 0.149E+02   0.961E-02 0.204E-12 -.291E+00
   -.149E+02 -.439E-12 -.870E+03   -.137E+02 -.162E-13 0.848E+03   0.283E+02 0.000E+00 0.220E+02   -.861E-02 0.114E-12 -.871E-01
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 -----------------------------------------------------------------------------------------------
   -.121E+02 0.811E-10 -.344E+03   0.725E-12 0.313E-12 0.242E-12   0.122E+02 0.000E+00 0.350E+03   -.853E-01 0.535E-11 -.664E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.70946      8.02780      1.71086        -0.185555      0.000000      0.059476
      4.99049      8.02780      5.42047        -0.063535      0.000000     -0.043700
      5.33622     12.97550      4.47314         0.103819     -0.050569      0.002912
      5.33622      3.08010      4.47314         0.103819      0.050569      0.002912
      0.46473      0.00000      5.22186         0.029978      0.000000     -0.050758
      3.61098      0.00000      1.81361        -0.235653      0.000000     -0.023964
      2.70082      5.23134      2.09581         0.080633      0.113563      0.050436
      2.70082     10.82426      2.09581         0.080633     -0.113563      0.050436
      9.09617     11.82674      3.40461        -0.108241      0.210291      0.123483
      9.09617      4.22886      3.40461        -0.108241     -0.210291      0.123483
      1.07517     11.70947      8.53071         0.124181     -0.012834     -0.049142
      1.07517      4.34613      8.53071         0.124181      0.012834     -0.049142
      8.19540      0.00000      8.86991         0.099105      0.000000      0.008410
      3.27397      8.02780      8.94496        -0.162721      0.000000      0.077538
      6.02389     12.49417      8.34173        -0.136065     -0.265403      0.150797
      6.02389      3.56143      8.34173        -0.136065      0.265403      0.150797
      8.53766     13.37497      7.08243         0.141982      0.219744     -0.181571
      8.53766      2.68063      7.08243         0.141982     -0.219744     -0.181571
      3.73302     10.79714      7.28151        -0.160654     -0.130570      0.040053
      3.73302      5.25846      7.28151        -0.160654      0.130570      0.040053
      9.33404      5.31978      0.74224        -0.125776     -0.325217     -0.215884
      9.33404     10.73582      0.74224        -0.125776      0.325217     -0.215884
      4.70533      2.91516      0.98135         0.136907      0.002362     -0.104921
      4.70533     13.14044      0.98135         0.136907     -0.002362     -0.104921
      1.73777      8.02780      5.20364         0.024707      0.000000      0.042105
      7.99863      8.02780      8.09274        -0.169180      0.000000      0.096236
      2.78580     14.09646      6.20854         0.064607      0.083970     -0.008443
      2.78580      1.95914      6.20854         0.064607     -0.083970     -0.008443
      6.82073      0.00000      4.17092        -0.279828      0.000000      0.382360
      0.48106      0.00000      2.29371        -0.025295      0.000000      0.101942
      5.64714      6.08459      3.27144         0.038363      0.064730     -0.039241
      5.64714      9.97101      3.27144         0.038363     -0.064730     -0.039241
      4.16263     11.91557      8.20550         0.096571     -0.023186      0.001672
      4.16263      4.14003      8.20550         0.096571      0.023186      0.001672
      8.86073     12.12602      7.86958         0.214220     -0.052269      0.097371
      8.86073      3.92958      7.86958         0.214220      0.052269      0.097371
      7.04489     13.44089      6.99329        -0.225973     -0.008472      0.092483
      7.04489      2.61471      6.99329        -0.225973      0.008472      0.092483
      8.96182     14.53908      7.97493         0.058672     -0.003773      0.083826
      8.96182      1.51652      7.97493         0.058672      0.003773      0.083826
      4.16658      9.50164      7.93264         0.023024      0.034225      0.134721
      4.16658      6.55396      7.93264         0.023024     -0.034225      0.134721
      2.23858     10.80945      7.26163        -0.156568      0.155714      0.201941
      2.23858      5.24615      7.26163        -0.156568     -0.155714      0.201941
      9.21336     13.46566      5.81901        -0.263971     -0.121098      0.139390
      9.21336      2.58994      5.81901        -0.263971      0.121098      0.139390
      4.30760     10.88892      5.96308         0.022407      0.130313      0.099544
      4.30760      5.16668      5.96308         0.022407     -0.130313      0.099544
      1.43257      8.02780      8.12832         0.219854      0.000000      0.027312
      7.75735     10.98562      4.98666         0.049585     -0.013979     -0.103533
      7.75735      5.06998      4.98666         0.049585      0.013979     -0.103533
      1.81745     13.56517      8.89592        -0.127703      0.090059     -0.030473
      1.81745      2.49043      8.89592        -0.127703     -0.090059     -0.030473
      6.58680     10.63163      8.79621        -0.016489      0.157776      0.036410
      6.58680      5.42397      8.79621        -0.016489     -0.157776      0.036410
      0.91898     10.94398      4.75202        -0.030116     -0.031697     -0.113421
      0.91898      5.11162      4.75202        -0.030116      0.031697     -0.113421
      2.98370      8.02780      2.27337        -0.059895      0.000000      0.062055
      4.25896      4.15805      0.34695        -0.035560      0.308438     -0.052142
      4.25896     11.89755      0.34695        -0.035560     -0.308438     -0.052142
      8.90865      3.90198      0.80703         0.044829     -0.163646      0.169824
      8.90865     12.15362      0.80703         0.044829      0.163646      0.169824
      1.06716      5.41682      0.13312        -0.050309      0.159347      0.016077
      1.06716     10.63878      0.13312        -0.050309     -0.159347      0.016077
      8.35597      6.16786      0.06345        -0.048702      0.065569     -0.060320
      8.35597      9.88774      0.06345        -0.048702     -0.065569     -0.060320
      4.36834      1.75756      0.14155        -0.000556     -0.142475     -0.085524
      4.36834     14.29804      0.14155        -0.000556      0.142475     -0.085524
      6.19800      2.96547      1.14360         0.093852     -0.090263      0.120337
      6.19800     13.09013      1.14360         0.093852      0.090263      0.120337
      9.42466      5.76382      2.24626         0.088425      0.285428     -0.123090
      9.42466     10.29178      2.24626         0.088425     -0.285428     -0.123090
      4.05492      2.75888      2.35220         0.072131     -0.099549     -0.109198
      4.05492     13.29672      2.35220         0.072131      0.099549     -0.109198
      5.07065      8.02780     10.08502         0.070497      0.000000      0.015453
      6.36535      0.00000      9.19298         0.021030      0.000000      0.213395
      0.14372      0.00000     10.31008        -0.269130      0.000000      0.252176
      1.01524      2.84119      3.27493        -0.034780      0.008070     -0.014007
      1.01524     13.21441      3.27493        -0.034780     -0.008070     -0.014007
      5.88145     13.28376     10.23403         0.094576     -0.043115     -0.097410
      5.88145      2.77184     10.23403         0.094576      0.043115     -0.097410
      0.78998     10.66160     10.22292         0.138819     -0.206767      0.114020
      0.78998      5.39400     10.22292         0.138819      0.206767      0.114020
      7.62926      2.86878      3.15867         0.096722     -0.030027     -0.176411
      7.62926     13.18682      3.15867         0.096722      0.030027     -0.176411
      5.27595      0.00000      6.51209         0.050993      0.000000      0.142438
      1.49242      8.02780      7.11041        -0.041355      0.000000      0.005206
      0.45834      8.02780      8.32931         0.131008      0.000000      0.035601
      7.02131     10.50462      4.45482         0.058701      0.058851      0.011441
      7.02131      5.55098      4.45482         0.058701     -0.058851      0.011441
      8.26555     10.31285      5.47310        -0.023633     -0.017725     -0.117849
      8.26555      5.74275      5.47310        -0.023633      0.017725     -0.117849
      2.33809     13.79097      8.01968        -0.098441     -0.063322      0.014363
      2.33809      2.26463      8.01968        -0.098441      0.063322      0.014363
      1.02143     14.14648      8.80236         0.056508     -0.150865     -0.088326
      1.02143      1.90912      8.80236         0.056508      0.150865     -0.088326
      7.32965     10.12632      8.38517        -0.068147     -0.179766      0.057184
      7.32965      5.92928      8.38517        -0.068147      0.179766      0.057184
      5.79699     10.03837      8.72326         0.067355     -0.029563     -0.086742
      5.79699      6.01723      8.72326         0.067355      0.029563     -0.086742
      1.05777      9.96536      4.78001         0.090424     -0.074213     -0.063331
      1.05777      6.09024      4.78001         0.090424      0.074213     -0.063331
      1.52532     11.30024      5.42107         0.028885      0.086197      0.110985
      1.52532      4.75536      5.42107         0.028885     -0.086197      0.110985
      2.72617      8.02780      3.21823        -0.069205      0.000000     -0.042190
      3.95795      8.02780      2.28742         0.202700      0.000000     -0.007776
      5.11810      8.02780     11.05583         0.023650      0.000000      0.071037
      5.98786      8.02780      9.71743         0.019714      0.000000      0.028428
      5.59684      0.00000      7.44612         0.018741      0.000000     -0.045153
      0.11983      0.00000     11.29076        -0.009868      0.000000     -0.210072
      5.49713      0.00000      9.61184        -0.015778      0.000000      0.046934
      1.08725      0.00000     10.04918         0.093361      0.000000      0.014151
      1.69239      2.69541      3.96303        -0.034414     -0.015292     -0.150707
      1.69239     13.36019      3.96303        -0.034414      0.015292     -0.150707
      0.92646      1.98861      2.75988        -0.003783      0.015277      0.000296
      0.92646     14.06699      2.75988        -0.003783     -0.015277      0.000296
      5.02512     13.21542     10.69955         0.047409     -0.011672     -0.008841
      5.02512      2.84018     10.69955         0.047409      0.011672     -0.008841
      6.30391     14.13323     10.48976        -0.176481      0.080414     -0.205837
      6.30391      1.92237     10.48976        -0.176481     -0.080414     -0.205837
      9.49940     10.43955     10.57127         0.221464     -0.056293     -0.070794
      9.49940      5.61605     10.57127         0.221464      0.056293     -0.070794
      1.41756      9.90891     10.48904        -0.329540      0.203344     -0.146678
      1.41756      6.14669     10.48904        -0.329540     -0.203344     -0.146678
      7.96692      1.95335      3.14929         0.009415      0.100739     -0.118684
      7.96692     14.10225      3.14929         0.009415     -0.100739     -0.118684
      7.04535      2.94384      2.24896         0.052090     -0.002309      0.167943
      7.04535     13.11176      2.24896         0.052090      0.002309      0.167943
      6.03498      0.00000      5.36451         0.232715      0.000000     -0.129454
      4.29253      0.00000      6.45874         0.027591      0.000000      0.040837
 -----------------------------------------------------------------------------------
    total drift:                                0.000910      0.000000      0.064797


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -663.6167725611 eV

  energy  without entropy=     -663.5517161254  energy(sigma->0) =     -663.58424434
 
 d Force = 0.1012598E+00[ 0.585E-01, 0.144E+00]  d Energy = 0.1015823E+00-0.323E-03
 d Force = 0.3849890E+03[ 0.386E+03, 0.384E+03]  d Ewald  = 0.3849921E+03-0.303E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.101582  1 .order   -0.101260   -0.143973   -0.058547
  (g-gl).g = 0.444E+00      g.g   = 0.428E+00  gl.gl    = 0.414E+00
 g(Force)  = 0.428E+00   g(Stress)= 0.000E+00 ortho     =-0.134E-02
 gamma     =   1.07026
 trial     =   0.33751
 opt step  =   0.56882  (harmonic =   0.56882) maximal distance =0.07484352
 next E    =  -663.636513   (d E  =  -0.12132)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.6237813E-01  (-0.4735525E+01)
 number of electron     560.0000016 magnetization 
 augmentation part       34.4908974 magnetization 

  free energy =  -0.654756998745E+03  energy without entropy=  -0.654694838098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4452888E+00  (-0.5821276E+00)
 number of electron     560.0000013 magnetization 
 augmentation part       34.6094850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2987
  0.2987

  free energy =  -0.655202287534E+03  energy without entropy=  -0.655138560439E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.3095628E+00  (-0.6825935E-01)
 number of electron     560.0000013 magnetization 
 augmentation part       34.6820113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3338
  0.3338  0.3338

  free energy =  -0.654892724711E+03  energy without entropy=  -0.654851231499E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1722461E-02  (-0.1050972E+00)
 number of electron     560.0000016 magnetization 
 augmentation part       34.4454171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4755
  0.8392  0.4634  0.1239

  free energy =  -0.654891002250E+03  energy without entropy=  -0.654831564036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4550065E-01  (-0.1374951E+00)
 number of electron     560.0000018 magnetization 
 augmentation part       34.4268097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4017
  0.9627  0.2653  0.2653  0.1134

  free energy =  -0.654936502899E+03  energy without entropy=  -0.654877989693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.8419763E-01  (-0.2314286E-01)
 number of electron     560.0000016 magnetization 
 augmentation part       34.5145585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6247
  1.4984  0.9122  0.2972  0.2972  0.1187

  free energy =  -0.654852305271E+03  energy without entropy=  -0.654790095940E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.9734969E-05  (-0.1452249E-01)
 number of electron     560.0000014 magnetization 
 augmentation part       34.5452976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7378
  2.1727  0.9564  0.5706  0.3042  0.3042  0.1187

  free energy =  -0.654852315006E+03  energy without entropy=  -0.654788403461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1251975E-01  (-0.2573064E-01)
 number of electron     560.0000017 magnetization 
 augmentation part       34.4773549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7444
  2.4411  0.9157  0.7681  0.3913  0.2878  0.2878  0.1187

  free energy =  -0.654864834758E+03  energy without entropy=  -0.654806099445E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1397981E-01  (-0.5601875E-02)
 number of electron     560.0000016 magnetization 
 augmentation part       34.5104064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8201
  2.5705  1.0578  1.0578  0.7587  0.4160  0.2907  0.2907  0.1187

  free energy =  -0.654850854950E+03  energy without entropy=  -0.654787133396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.7155648E-03  (-0.6456617E-03)
 number of electron     560.0000016 magnetization 
 augmentation part       34.5104064 magnetization 

  free energy =  -0.654850139386E+03  energy without entropy=  -0.654785974731E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1027       2 -39.2185       3 -38.4177       4 -38.4177       5 -39.2713
       6 -37.3450       7 -37.1179       8 -37.1179       9 -42.2356      10 -42.2356
      11 -45.1873      12 -45.1873      13 -45.1999      14 -44.7330      15 -45.3523
      16 -45.3523      17-100.4502      18-100.4502      19-100.1620      20-100.1620
      21 -96.2386      22 -96.2386      23 -96.1706      24 -96.1706      25 -97.5418
      26 -98.2888      27 -97.4854      28 -97.4854      29 -98.2205      30 -96.0223
      31 -96.0810      32 -96.0810      33 -79.9437      34 -79.9437      35 -80.3008
      36 -80.3008      37 -80.2689      38 -80.2689      39 -80.3108      40 -80.3108
      41 -79.9383      42 -79.9383      43 -79.9675      44 -79.9675      45 -79.4822
      46 -79.4822      47 -79.3278      48 -79.3278      49 -79.6853      50 -78.6122
      51 -78.6122      52 -80.4376      53 -80.4376      54 -80.7739      55 -80.7739
      56 -78.9600      57 -78.9600      58 -77.4412      59 -75.8610      60 -75.8610
      61 -76.0186      62 -76.0186      63 -76.0049      64 -76.0049      65 -75.9703
      66 -75.9703      67 -75.8481      68 -75.8481      69 -76.2533      70 -76.2533
      71 -76.3435      72 -76.3435      73 -75.9977      74 -75.9977      75 -81.1657
      76 -79.4914      77 -82.3353      78 -78.5253      79 -78.5253      80 -82.0521
      81 -82.0521      82 -81.4904      83 -81.4904      84 -77.5774      85 -77.5774
      86 -79.9652      87 -42.4675      88 -43.1077      89 -41.1961      90 -41.1961
      91 -42.7884      92 -42.7884      93 -42.7439      94 -42.7439      95 -44.1515
      96 -44.1515      97 -43.9970      98 -43.9970      99 -44.1683     100 -44.1683
     101 -42.3577     102 -42.3577     103 -42.9421     104 -42.9421     105 -41.5088
     106 -41.3426     107 -44.9292     108 -44.5702     109 -43.5164     110 -46.0147
     111 -44.3377     112 -45.9367     113 -42.4885     114 -42.4885     115 -41.5382
     116 -41.5382     117 -45.7327     118 -45.7327     119 -45.5006     120 -45.5006
     121 -45.0916     122 -45.0916     123 -44.2000     124 -44.2000     125 -41.7352
     126 -41.7352     127 -39.5180     128 -39.5180     129 -41.2259     130 -43.2032
 
 
 
 E-fermi :  -2.0655     XC(G=0):  -4.2136     alpha+bet : -3.1975

 Fermi energy:        -2.0654983850

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0048      2.00000
      2     -31.9488      2.00000
      3     -31.1659      2.00000
      4     -31.1659      2.00000
      5     -30.0935      2.00000
      6     -29.8718      2.00000
      7     -29.8712      2.00000
      8     -29.8435      2.00000
      9     -28.8588      2.00000
     10     -28.8536      2.00000
     11     -28.6011      2.00000
     12     -28.5959      2.00000
     13     -26.9296      2.00000
     14     -26.6289      2.00000
     15     -26.6247      2.00000
     16     -25.8678      2.00000
     17     -25.8667      2.00000
     18     -25.7552      2.00000
     19     -25.3950      2.00000
     20     -25.3833      2.00000
     21     -25.0210      2.00000
     22     -25.0170      2.00000
     23     -24.7810      2.00000
     24     -24.7780      2.00000
     25     -24.7250      2.00000
     26     -24.7138      2.00000
     27     -24.7021      2.00000
     28     -24.6970      2.00000
     29     -24.6678      2.00000
     30     -24.6647      2.00000
     31     -24.5341      2.00000
     32     -24.5316      2.00000
     33     -24.5184      2.00000
     34     -24.5119      2.00000
     35     -24.4828      2.00000
     36     -24.4095      2.00000
     37     -24.4007      2.00000
     38     -24.3456      2.00000
     39     -24.2940      2.00000
     40     -24.1601      2.00000
     41     -23.7066      2.00000
     42     -23.7030      2.00000
     43     -23.3982      2.00000
     44     -23.1487      2.00000
     45     -23.1482      2.00000
     46     -23.1232      2.00000
     47     -23.1205      2.00000
     48     -22.2309      2.00000
     49     -22.1558      2.00000
     50     -22.1529      2.00000
     51     -20.6362      2.00000
     52     -20.6345      2.00000
     53     -20.5594      2.00000
     54     -20.5562      2.00000
     55     -20.5204      2.00000
     56     -20.5162      2.00000
     57     -20.5109      2.00000
     58     -20.5105      2.00000
     59     -20.3766      2.00000
     60     -20.3756      2.00000
     61     -20.3363      2.00000
     62     -20.3361      2.00000
     63     -18.1970      2.00000
     64     -17.8033      2.00000
     65     -17.2036      2.00000
     66     -17.1374      2.00000
     67     -17.0736      2.00000
     68     -15.9584      2.00000
     69     -15.8905      2.00000
     70     -15.8879      2.00000
     71     -15.5397      2.00000
     72     -15.5263      2.00000
     73     -15.5122      2.00000
     74     -15.2854      2.00000
     75     -15.2747      2.00000
     76     -15.2175      2.00000
     77     -14.9805      2.00000
     78     -14.7976      2.00000
     79     -14.7846      2.00000
     80     -14.7513      2.00000
     81     -14.7335      2.00000
     82     -14.6858      2.00000
     83     -14.6831      2.00000
     84     -14.6322      2.00000
     85     -14.6009      2.00000
     86     -14.5660      2.00000
     87     -14.5591      2.00000
     88     -14.4265      2.00000
     89     -14.3033      2.00000
     90     -13.7580      2.00000
     91     -13.7460      2.00000
     92     -13.7272      2.00000
     93     -13.6674      2.00000
     94     -13.6100      2.00000
     95     -13.5746      2.00000
     96     -13.4437      2.00000
     97     -13.4377      2.00000
     98     -13.4280      2.00000
     99     -13.4233      2.00000
    100     -13.3992      2.00000
    101     -13.3772      2.00000
    102     -13.3600      2.00000
    103     -13.3563      2.00000
    104     -13.3187      2.00000
    105     -13.2234      2.00000
    106     -13.1520      2.00000
    107     -12.7988      2.00000
    108     -12.6354      2.00000
    109     -12.5932      2.00000
    110     -12.5172      2.00000
    111     -12.3714      2.00000
    112     -12.3397      2.00000
    113     -12.3211      2.00000
    114     -12.3176      2.00000
    115     -12.0961      2.00000
    116     -12.0832      2.00000
    117     -12.0414      2.00000
    118     -11.9946      2.00000
    119     -11.7564      2.00000
    120     -11.6668      2.00000
    121     -11.6120      2.00000
    122     -11.5491      2.00000
    123     -11.5086      2.00000
    124     -11.3521      2.00000
    125     -11.3388      2.00000
    126     -11.3026      2.00000
    127     -11.1453      2.00000
    128     -11.1377      2.00000
    129     -11.1068      2.00000
    130     -11.0994      2.00000
    131     -11.0855      2.00000
    132     -11.0694      2.00000
    133     -11.0316      2.00000
    134     -10.9624      2.00000
    135     -10.9123      2.00000
    136     -10.7657      2.00000
    137     -10.7465      2.00000
    138     -10.5651      2.00000
    139     -10.5206      2.00000
    140     -10.4049      2.00000
    141     -10.2018      2.00000
    142     -10.1915      2.00000
    143     -10.0477      2.00000
    144     -10.0407      2.00000
    145     -10.0284      2.00000
    146      -9.7717      2.00000
    147      -9.4584      2.00000
    148      -9.4564      2.00000
    149      -9.4347      2.00000
    150      -9.4331      2.00000
    151      -9.1670      2.00000
    152      -9.1034      2.00000
    153      -9.0746      2.00000
    154      -9.0572      2.00000
    155      -8.9885      2.00000
    156      -8.9042      2.00000
    157      -8.8667      2.00000
    158      -8.8459      2.00000
    159      -8.8263      2.00000
    160      -8.7263      2.00000
    161      -8.6806      2.00000
    162      -8.6598      2.00000
    163      -8.6077      2.00000
    164      -8.4908      2.00000
    165      -8.4622      2.00000
    166      -8.4329      2.00000
    167      -8.4146      2.00000
    168      -8.3700      2.00000
    169      -8.3243      2.00000
    170      -8.2655      2.00000
    171      -8.2518      2.00000
    172      -8.2371      2.00000
    173      -8.2277      2.00000
    174      -8.2069      2.00000
    175      -8.1515      2.00000
    176      -8.1388      2.00000
    177      -8.0594      2.00000
    178      -8.0400      2.00000
    179      -7.9967      2.00000
    180      -7.9203      2.00000
    181      -7.7964      2.00000
    182      -7.7908      2.00000
    183      -7.7764      2.00000
    184      -7.7457      2.00000
    185      -7.6024      2.00000
    186      -7.5854      2.00000
    187      -7.5618      2.00000
    188      -7.4645      2.00000
    189      -7.4628      2.00000
    190      -7.4532      2.00000
    191      -7.3327      2.00000
    192      -7.3163      2.00000
    193      -7.3152      2.00000
    194      -7.3026      2.00000
    195      -7.2987      2.00000
    196      -7.2221      2.00000
    197      -7.1941      2.00000
    198      -7.0122      2.00000
    199      -6.9537      2.00000
    200      -6.8648      2.00000
    201      -6.8178      2.00000
    202      -6.7688      2.00000
    203      -6.7196      2.00000
    204      -6.6827      2.00000
    205      -6.6451      2.00000
    206      -6.6066      2.00000
    207      -6.4826      2.00000
    208      -6.4709      2.00000
    209      -6.4500      2.00000
    210      -6.4462      2.00000
    211      -6.3912      2.00000
    212      -6.2892      2.00000
    213      -6.2883      2.00000
    214      -6.2499      2.00000
    215      -6.1796      2.00000
    216      -6.0979      2.00000
    217      -6.0908      2.00000
    218      -6.0673      2.00000
    219      -6.0478      2.00000
    220      -6.0469      2.00000
    221      -5.8704      2.00000
    222      -5.7200      2.00000
    223      -5.6563      2.00000
    224      -5.6068      2.00000
    225      -5.6057      2.00000
    226      -5.5713      2.00000
    227      -5.5302      2.00000
    228      -5.4650      2.00000
    229      -5.4064      2.00000
    230      -5.3873      2.00000
    231      -5.3475      2.00000
    232      -5.2585      2.00000
    233      -5.2357      2.00000
    234      -5.2040      2.00000
    235      -5.1626      2.00000
    236      -5.0896      2.00000
    237      -4.9929      2.00000
    238      -4.8696      2.00000
    239      -4.7577      2.00000
    240      -4.6872      2.00000
    241      -4.6435      2.00000
    242      -4.6055      2.00000
    243      -4.5927      2.00000
    244      -4.5187      2.00000
    245      -4.4921      2.00000
    246      -4.4598      2.00000
    247      -4.4319      2.00000
    248      -4.3592      2.00000
    249      -4.2760      2.00000
    250      -4.2620      2.00000
    251      -4.1928      2.00000
    252      -4.1835      2.00000
    253      -4.1480      2.00000
    254      -4.1203      2.00000
    255      -4.1148      2.00000
    256      -4.0784      2.00000
    257      -4.0658      2.00000
    258      -4.0355      2.00000
    259      -3.9459      2.00000
    260      -3.9236      2.00000
    261      -3.9173      2.00000
    262      -3.8781      2.00000
    263      -3.8529      2.00000
    264      -3.7432      2.00000
    265      -3.7150      2.00000
    266      -3.6934      2.00000
    267      -3.6636      2.00000
    268      -3.5679      2.00000
    269      -2.5638      2.00000
    270      -2.5559      2.00000
    271      -2.4761      2.00000
    272      -2.4738      2.00000
    273      -2.4197      2.00000
    274      -2.4196      2.00000
    275      -2.3056      2.00000
    276      -2.2684      2.00000
    277      -2.2524      2.00000
    278      -2.1827      1.99908
    279      -2.1517      1.98524
    280      -2.0714      1.13147
    281      -2.0444      0.55087
    282      -1.9664      0.00507
    283      -1.1556      0.00000
    284      -0.7366      0.00000
    285      -0.3489      0.00000
    286      -0.2507      0.00000
    287      -0.1122      0.00000
    288       0.0333      0.00000
    289       0.1283      0.00000
    290       0.5209      0.00000
    291       0.5731      0.00000
    292       0.7233      0.00000
    293       0.7736      0.00000
    294       1.1313      0.00000
    295       1.2611      0.00000
    296       1.3152      0.00000
    297       1.3727      0.00000
    298       1.4286      0.00000
    299       1.6060      0.00000
    300       1.6564      0.00000
    301       1.7194      0.00000
    302       1.7634      0.00000
    303       1.7995      0.00000
    304       1.8687      0.00000
    305       2.0004      0.00000
    306       2.0204      0.00000
    307       2.0499      0.00000
    308       2.1105      0.00000
    309       2.1969      0.00000
    310       2.2709      0.00000
    311       2.3334      0.00000
    312       2.4203      0.00000
    313       2.5071      0.00000
    314       2.5485      0.00000
    315       2.5515      0.00000
    316       2.5693      0.00000
    317       2.6289      0.00000
    318       2.6486      0.00000
    319       2.6844      0.00000
    320       2.7063      0.00000
    321       2.7481      0.00000
    322       2.8339      0.00000
    323       2.8591      0.00000
    324       2.8841      0.00000
    325       2.9088      0.00000
    326       2.9689      0.00000
    327       3.0338      0.00000
    328       3.0489      0.00000
    329       3.0874      0.00000
    330       3.1086      0.00000
    331       3.1201      0.00000
    332       3.1707      0.00000
    333       3.1751      0.00000
    334       3.2457      0.00000
    335       3.3026      0.00000
    336       3.3107      0.00000
    337       3.3389      0.00000
    338       3.3499      0.00000
    339       3.4011      0.00000
    340       3.4862      0.00000
    341       3.5443      0.00000
    342       3.5703      0.00000
    343       3.5765      0.00000
    344       3.6893      0.00000
    345       3.6917      0.00000
    346       3.7135      0.00000
    347       3.7663      0.00000
    348       3.7951      0.00000
    349       3.8767      0.00000
    350       3.9170      0.00000
    351       3.9475      0.00000
    352       4.0262      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0048      2.00000
      2     -31.9488      2.00000
      3     -31.1659      2.00000
      4     -31.1659      2.00000
      5     -30.0935      2.00000
      6     -29.8718      2.00000
      7     -29.8712      2.00000
      8     -29.8436      2.00000
      9     -28.8586      2.00000
     10     -28.8535      2.00000
     11     -28.6012      2.00000
     12     -28.5960      2.00000
     13     -26.9296      2.00000
     14     -26.6289      2.00000
     15     -26.6247      2.00000
     16     -25.8679      2.00000
     17     -25.8668      2.00000
     18     -25.7551      2.00000
     19     -25.3952      2.00000
     20     -25.3834      2.00000
     21     -25.0221      2.00000
     22     -25.0178      2.00000
     23     -24.7790      2.00000
     24     -24.7764      2.00000
     25     -24.7232      2.00000
     26     -24.7122      2.00000
     27     -24.7029      2.00000
     28     -24.6978      2.00000
     29     -24.6670      2.00000
     30     -24.6638      2.00000
     31     -24.5368      2.00000
     32     -24.5308      2.00000
     33     -24.5197      2.00000
     34     -24.5111      2.00000
     35     -24.4823      2.00000
     36     -24.4106      2.00000
     37     -24.4019      2.00000
     38     -24.3460      2.00000
     39     -24.2941      2.00000
     40     -24.1600      2.00000
     41     -23.7066      2.00000
     42     -23.7029      2.00000
     43     -23.3982      2.00000
     44     -23.1486      2.00000
     45     -23.1481      2.00000
     46     -23.1236      2.00000
     47     -23.1209      2.00000
     48     -22.2308      2.00000
     49     -22.1553      2.00000
     50     -22.1525      2.00000
     51     -20.6361      2.00000
     52     -20.6344      2.00000
     53     -20.5592      2.00000
     54     -20.5560      2.00000
     55     -20.5199      2.00000
     56     -20.5156      2.00000
     57     -20.5125      2.00000
     58     -20.5121      2.00000
     59     -20.3771      2.00000
     60     -20.3762      2.00000
     61     -20.3353      2.00000
     62     -20.3350      2.00000
     63     -18.1967      2.00000
     64     -17.8032      2.00000
     65     -17.2039      2.00000
     66     -17.1380      2.00000
     67     -17.0734      2.00000
     68     -15.9583      2.00000
     69     -15.8903      2.00000
     70     -15.8878      2.00000
     71     -15.5407      2.00000
     72     -15.5257      2.00000
     73     -15.5120      2.00000
     74     -15.2852      2.00000
     75     -15.2746      2.00000
     76     -15.2178      2.00000
     77     -14.9781      2.00000
     78     -14.7832      2.00000
     79     -14.7795      2.00000
     80     -14.7624      2.00000
     81     -14.7418      2.00000
     82     -14.6858      2.00000
     83     -14.6838      2.00000
     84     -14.6352      2.00000
     85     -14.6056      2.00000
     86     -14.5596      2.00000
     87     -14.5539      2.00000
     88     -14.4303      2.00000
     89     -14.3080      2.00000
     90     -13.7654      2.00000
     91     -13.7487      2.00000
     92     -13.7228      2.00000
     93     -13.6674      2.00000
     94     -13.6102      2.00000
     95     -13.5745      2.00000
     96     -13.4447      2.00000
     97     -13.4374      2.00000
     98     -13.4280      2.00000
     99     -13.4242      2.00000
    100     -13.4044      2.00000
    101     -13.3763      2.00000
    102     -13.3625      2.00000
    103     -13.3442      2.00000
    104     -13.3230      2.00000
    105     -13.2112      2.00000
    106     -13.1357      2.00000
    107     -12.7954      2.00000
    108     -12.6494      2.00000
    109     -12.6042      2.00000
    110     -12.5218      2.00000
    111     -12.3917      2.00000
    112     -12.3813      2.00000
    113     -12.2585      2.00000
    114     -12.1979      2.00000
    115     -12.1809      2.00000
    116     -12.1260      2.00000
    117     -12.0480      2.00000
    118     -11.9896      2.00000
    119     -11.7506      2.00000
    120     -11.6678      2.00000
    121     -11.6056      2.00000
    122     -11.5728      2.00000
    123     -11.5202      2.00000
    124     -11.3482      2.00000
    125     -11.3389      2.00000
    126     -11.2987      2.00000
    127     -11.1354      2.00000
    128     -11.1296      2.00000
    129     -11.1023      2.00000
    130     -11.0937      2.00000
    131     -11.0770      2.00000
    132     -11.0482      2.00000
    133     -11.0384      2.00000
    134     -10.9710      2.00000
    135     -10.9039      2.00000
    136     -10.7786      2.00000
    137     -10.7639      2.00000
    138     -10.5733      2.00000
    139     -10.5217      2.00000
    140     -10.4043      2.00000
    141     -10.2058      2.00000
    142     -10.1950      2.00000
    143     -10.0491      2.00000
    144     -10.0382      2.00000
    145     -10.0299      2.00000
    146      -9.7545      2.00000
    147      -9.4655      2.00000
    148      -9.4620      2.00000
    149      -9.3702      2.00000
    150      -9.3661      2.00000
    151      -9.1750      2.00000
    152      -9.1225      2.00000
    153      -9.0868      2.00000
    154      -9.0522      2.00000
    155      -9.0507      2.00000
    156      -8.9509      2.00000
    157      -8.9284      2.00000
    158      -8.7862      2.00000
    159      -8.7855      2.00000
    160      -8.7399      2.00000
    161      -8.7116      2.00000
    162      -8.6166      2.00000
    163      -8.5917      2.00000
    164      -8.5370      2.00000
    165      -8.4556      2.00000
    166      -8.4102      2.00000
    167      -8.4069      2.00000
    168      -8.3849      2.00000
    169      -8.3213      2.00000
    170      -8.2799      2.00000
    171      -8.2778      2.00000
    172      -8.2316      2.00000
    173      -8.2011      2.00000
    174      -8.1952      2.00000
    175      -8.1522      2.00000
    176      -8.1299      2.00000
    177      -8.0543      2.00000
    178      -8.0399      2.00000
    179      -7.9894      2.00000
    180      -7.9172      2.00000
    181      -7.7990      2.00000
    182      -7.7779      2.00000
    183      -7.7274      2.00000
    184      -7.7245      2.00000
    185      -7.6623      2.00000
    186      -7.5806      2.00000
    187      -7.5601      2.00000
    188      -7.4760      2.00000
    189      -7.4727      2.00000
    190      -7.4559      2.00000
    191      -7.3375      2.00000
    192      -7.3239      2.00000
    193      -7.3172      2.00000
    194      -7.3017      2.00000
    195      -7.2952      2.00000
    196      -7.2141      2.00000
    197      -7.1860      2.00000
    198      -7.0234      2.00000
    199      -6.9500      2.00000
    200      -6.8621      2.00000
    201      -6.8262      2.00000
    202      -6.7910      2.00000
    203      -6.7348      2.00000
    204      -6.6765      2.00000
    205      -6.6659      2.00000
    206      -6.6130      2.00000
    207      -6.4727      2.00000
    208      -6.4642      2.00000
    209      -6.4320      2.00000
    210      -6.4167      2.00000
    211      -6.4001      2.00000
    212      -6.3099      2.00000
    213      -6.3082      2.00000
    214      -6.2537      2.00000
    215      -6.1807      2.00000
    216      -6.1184      2.00000
    217      -6.0932      2.00000
    218      -6.0821      2.00000
    219      -6.0235      2.00000
    220      -5.9870      2.00000
    221      -5.8723      2.00000
    222      -5.7261      2.00000
    223      -5.6517      2.00000
    224      -5.6425      2.00000
    225      -5.6317      2.00000
    226      -5.5481      2.00000
    227      -5.4863      2.00000
    228      -5.4328      2.00000
    229      -5.4050      2.00000
    230      -5.3786      2.00000
    231      -5.3504      2.00000
    232      -5.2622      2.00000
    233      -5.2328      2.00000
    234      -5.2084      2.00000
    235      -5.1653      2.00000
    236      -5.1116      2.00000
    237      -5.0057      2.00000
    238      -4.8709      2.00000
    239      -4.7496      2.00000
    240      -4.6688      2.00000
    241      -4.6401      2.00000
    242      -4.5993      2.00000
    243      -4.5788      2.00000
    244      -4.5486      2.00000
    245      -4.5474      2.00000
    246      -4.4716      2.00000
    247      -4.4415      2.00000
    248      -4.3787      2.00000
    249      -4.2814      2.00000
    250      -4.2404      2.00000
    251      -4.1764      2.00000
    252      -4.1734      2.00000
    253      -4.1560      2.00000
    254      -4.1199      2.00000
    255      -4.1078      2.00000
    256      -4.0979      2.00000
    257      -4.0654      2.00000
    258      -4.0408      2.00000
    259      -3.9666      2.00000
    260      -3.9211      2.00000
    261      -3.9159      2.00000
    262      -3.9092      2.00000
    263      -3.8499      2.00000
    264      -3.7463      2.00000
    265      -3.7124      2.00000
    266      -3.6964      2.00000
    267      -3.6628      2.00000
    268      -3.5673      2.00000
    269      -2.5622      2.00000
    270      -2.5557      2.00000
    271      -2.4722      2.00000
    272      -2.4688      2.00000
    273      -2.3991      2.00000
    274      -2.3987      2.00000
    275      -2.3053      2.00000
    276      -2.2497      2.00000
    277      -2.1497      1.98275
    278      -2.1179      1.86185
    279      -2.1102      1.79431
    280      -2.0821      1.36051
    281      -2.0805      1.32884
    282      -1.8033      0.00000
    283      -1.4152      0.00000
    284      -0.8276      0.00000
    285      -0.8079      0.00000
    286      -0.7235      0.00000
    287       0.3278      0.00000
    288       0.3800      0.00000
    289       0.6000      0.00000
    290       0.6135      0.00000
    291       0.7346      0.00000
    292       0.8562      0.00000
    293       0.8638      0.00000
    294       1.0154      0.00000
    295       1.0731      0.00000
    296       1.0907      0.00000
    297       1.3272      0.00000
    298       1.4912      0.00000
    299       1.6124      0.00000
    300       1.6800      0.00000
    301       1.7575      0.00000
    302       1.9222      0.00000
    303       1.9263      0.00000
    304       1.9426      0.00000
    305       1.9721      0.00000
    306       2.0640      0.00000
    307       2.0749      0.00000
    308       2.1374      0.00000
    309       2.1763      0.00000
    310       2.2145      0.00000
    311       2.4010      0.00000
    312       2.4060      0.00000
    313       2.4322      0.00000
    314       2.4885      0.00000
    315       2.4889      0.00000
    316       2.5506      0.00000
    317       2.6257      0.00000
    318       2.6553      0.00000
    319       2.6744      0.00000
    320       2.7366      0.00000
    321       2.7672      0.00000
    322       2.7837      0.00000
    323       2.7891      0.00000
    324       2.8127      0.00000
    325       2.8793      0.00000
    326       2.9062      0.00000
    327       2.9272      0.00000
    328       2.9614      0.00000
    329       3.0341      0.00000
    330       3.0763      0.00000
    331       3.1034      0.00000
    332       3.1498      0.00000
    333       3.1537      0.00000
    334       3.2961      0.00000
    335       3.3239      0.00000
    336       3.3366      0.00000
    337       3.3696      0.00000
    338       3.4041      0.00000
    339       3.4578      0.00000
    340       3.4992      0.00000
    341       3.5133      0.00000
    342       3.5925      0.00000
    343       3.5960      0.00000
    344       3.6714      0.00000
    345       3.6894      0.00000
    346       3.7216      0.00000
    347       3.7414      0.00000
    348       3.7894      0.00000
    349       3.8348      0.00000
    350       3.8391      0.00000
    351       3.8764      0.00000
    352       3.9202      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.672  -0.235  -0.000  -0.004   0.001  -0.000  -0.004   0.001
 -0.235  -1.905  -0.000  -0.006   0.002  -0.000  -0.006   0.002
 -0.000  -0.000 -17.205   0.000  -0.000 -16.943   0.000  -0.000
 -0.004  -0.006   0.000 -17.217  -0.006   0.000 -16.954  -0.006
  0.001   0.002  -0.000  -0.006 -17.222  -0.000  -0.006 -16.959
 -0.000  -0.000 -16.943   0.000  -0.000 -16.677   0.000  -0.000
 -0.004  -0.006   0.000 -16.954  -0.006   0.000 -16.688  -0.005
  0.001   0.002  -0.000  -0.006 -16.959  -0.000  -0.005 -16.693
 -0.000  -0.000   0.001   0.000  -0.000   0.001   0.000  -0.000
  0.000   0.000  -0.005  -0.000   0.000  -0.005  -0.000   0.000
 -0.002  -0.000   0.000  -0.007  -0.001   0.000  -0.007  -0.001
 -0.005  -0.001   0.000   0.001  -0.005   0.000   0.001  -0.005
 -0.007  -0.001  -0.000   0.000   0.002  -0.000  -0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.100   0.038   0.000   0.102  -0.038   0.000   0.000   0.001   0.003   0.005
 -0.003   0.253   0.000   0.254  -0.146   0.000  -0.194   0.120   0.000   0.000  -0.003  -0.020  -0.021
  0.000   0.000   4.360   0.000   0.000  -2.261   0.000   0.000  -0.064   0.102   0.000   0.000   0.000
 -0.100   0.254   0.000   3.342  -0.685   0.000  -1.387   0.607   0.000   0.000   0.045  -0.037  -0.055
  0.038  -0.146   0.000  -0.685   2.774   0.000   0.606  -0.880   0.000   0.000   0.007  -0.005   0.020
  0.000   0.000  -2.261   0.000   0.000   2.178   0.000   0.000   0.055  -0.083   0.000   0.000   0.000
  0.102  -0.194   0.000  -1.387   0.606   0.000   1.442  -0.532   0.000   0.000  -0.028   0.030   0.049
 -0.038   0.120   0.000   0.607  -0.880   0.000  -0.532   0.994   0.000   0.000  -0.005   0.012  -0.020
  0.000   0.000  -0.064   0.000   0.000   0.055   0.000   0.000   0.008  -0.004   0.000   0.000   0.000
  0.000   0.000   0.102   0.000   0.000  -0.083   0.000   0.000  -0.004   0.015   0.000   0.000   0.000
  0.001  -0.003   0.000   0.045   0.007   0.000  -0.028  -0.005   0.000   0.000   0.003  -0.002   0.000
  0.003  -0.020   0.000  -0.037  -0.005   0.000   0.030   0.012   0.000   0.000  -0.002   0.005   0.001
  0.005  -0.021   0.000  -0.055   0.020   0.000   0.049  -0.020   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194646
  Edisp (eV):   -8.78557

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald  100290.86873 99096.39534************     0.00000     0.00000    90.98451
  Hartree109350.47379108696.21145-97467.38304    -0.00000    -0.00000   180.86663
  E(xc)   -2501.57662 -2504.75323 -2502.62916     0.00000    -0.00000     0.84612
  Local  ************************200749.61977    -0.00000     0.00000  -269.89692
  n-local  -662.71472  -671.29575  -677.69039     0.00000    -0.00000   -10.81721
  augment   147.35782   160.55319   160.65332     0.00000    -0.00000    -0.59473
  Kinetic 10100.73130 10311.80831 10272.06147     0.00000     0.00000     8.69705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.94130    -9.22678    -7.03101    -0.00000     0.00000    -0.02750
  -------------------------------------------------------------------------------------
  Total       3.85258    11.26604    -3.92441     0.00000     0.00000     0.05795
  in kB       1.67527     4.89896    -1.70650     0.00000     0.00000     0.02520
  external pressure =        1.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.145E+03 -.729E-12 0.804E+03   -.145E+03 0.878E-14 -.806E+03   -.102E+01 0.000E+00 0.253E+01   0.930E-01 -.478E-13 -.183E+00
   -.125E+03 -.498E-11 -.210E+02   0.125E+03 0.191E-13 0.176E+02   0.375E+00 0.000E+00 0.335E+01   0.357E-02 -.176E-12 -.915E-01
   0.542E+02 -.794E+02 0.114E+03   -.543E+02 0.787E+02 -.118E+03   0.129E+00 0.703E+00 0.374E+01   0.445E-02 -.484E-01 -.547E-01
   0.542E+02 0.794E+02 0.114E+03   -.543E+02 -.787E+02 -.118E+03   0.129E+00 -.703E+00 0.374E+01   0.445E-02 0.484E-01 -.547E-01
   -.912E+02 0.651E-12 0.334E+02   0.921E+02 -.400E-14 -.358E+02   -.744E+00 0.000E+00 0.231E+01   -.532E-03 0.271E-12 -.939E-01
   0.955E+02 0.552E-12 0.798E+03   -.951E+02 -.471E-13 -.802E+03   -.535E+00 0.000E+00 0.399E+01   -.673E-01 -.128E-12 -.697E-02
   -.632E+02 -.102E+03 0.764E+03   0.639E+02 0.102E+03 -.768E+03   -.321E+00 0.271E+00 0.378E+01   -.136E+00 0.815E-01 -.109E+00
   -.632E+02 0.102E+03 0.764E+03   0.639E+02 -.102E+03 -.768E+03   -.321E+00 -.271E+00 0.378E+01   -.136E+00 -.815E-01 -.109E+00
   0.737E+01 -.830E+00 0.922E+02   -.731E+01 0.408E+00 -.938E+02   -.163E+00 0.634E+00 0.164E+01   0.387E-02 -.151E-01 -.385E-01
   0.737E+01 0.830E+00 0.922E+02   -.731E+01 -.408E+00 -.938E+02   -.163E+00 -.634E+00 0.164E+01   0.387E-02 0.151E-01 -.385E-01
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   -.444E+02 0.568E+02 -.166E+03   0.485E+02 -.616E+02 0.168E+03   -.439E+01 0.502E+01 -.182E+01   -.620E-03 -.293E-02 -.405E-04
   -.444E+02 -.568E+02 -.166E+03   0.485E+02 0.616E+02 0.168E+03   -.439E+01 -.502E+01 -.182E+01   -.620E-03 0.293E-02 -.405E-04
   -.299E+02 0.889E+02 0.721E+02   0.327E+02 -.965E+02 -.723E+02   -.287E+01 0.773E+01 0.835E-01   0.698E-02 0.725E-02 -.822E-02
   -.299E+02 -.889E+02 0.721E+02   0.327E+02 0.965E+02 -.723E+02   -.287E+01 -.773E+01 0.835E-01   0.698E-02 -.725E-02 -.822E-02
   0.464E+01 0.956E+01 0.116E+03   -.683E+01 -.917E+01 -.120E+03   0.219E+01 -.431E+00 0.369E+01   0.229E-01 0.118E-01 0.217E-02
   0.464E+01 -.956E+01 0.116E+03   -.683E+01 0.917E+01 -.120E+03   0.219E+01 0.431E+00 0.369E+01   0.229E-01 -.118E-01 0.217E-02
   0.848E+01 -.113E-12 -.179E+01   -.939E+01 -.194E-14 0.341E+01   0.118E+01 0.000E+00 -.177E+01   0.124E-02 -.723E-14 -.939E-02
   0.793E+02 -.159E-13 -.408E+02   -.872E+02 0.139E-15 0.402E+02   0.799E+01 0.000E+00 0.618E+00   -.434E-04 0.583E-13 -.106E-01
 -----------------------------------------------------------------------------------------------
   -.137E+02 0.667E-10 -.346E+03   0.767E-12 0.432E-12 -.277E-11   0.139E+02 0.000E+00 0.350E+03   -.193E+00 0.276E-11 -.465E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.69832      8.02780      1.69447        -0.178875      0.000000      0.044217
      4.98803      8.02780      5.42694        -0.062667      0.000000     -0.032268
      5.33409     12.97662      4.46400         0.106000     -0.051929      0.003622
      5.33409      3.07898      4.46400         0.106000      0.051929      0.003622
      0.47037      0.00000      5.22717         0.025473      0.000000     -0.048733
      3.60087      0.00000      1.79244        -0.233341      0.000000     -0.034484
      2.70104      5.23793      2.08321         0.083240      0.103044      0.039954
      2.70104     10.81767      2.08321         0.083240     -0.103044      0.039954
      9.09640     11.82341      3.39698        -0.093894      0.236905      0.134372
      9.09640      4.23219      3.39698        -0.093894     -0.236905      0.134372
      1.07007     11.70738      8.53008         0.178891     -0.003677     -0.024290
      1.07007      4.34822      8.53008         0.178891      0.003677     -0.024290
      8.19023      0.00000      8.86532         0.159543      0.000000      0.027715
      3.27335      8.02780      8.94709        -0.244560      0.000000      0.109058
      6.02319     12.49327      8.33539        -0.177194     -0.281293      0.174101
      6.02319      3.56233      8.33539        -0.177194      0.281293      0.174101
      8.53619     13.37270      7.08587         0.451055      0.380518     -0.662168
      8.53619      2.68290      7.08587         0.451055     -0.380518     -0.662168
      3.73348     10.79992      7.28651        -0.274529     -0.133465      0.045544
      3.73348      5.25568      7.28651        -0.274529      0.133465      0.045544
      9.33038      5.31625      0.73840        -0.125856     -0.255220     -0.475394
      9.33038     10.73935      0.73840        -0.125856      0.255220     -0.475394
      4.70673      2.91471      0.97756         0.243802      0.190253     -0.053528
      4.70673     13.14089      0.97756         0.243802     -0.190253     -0.053528
      1.74590      8.02780      5.20699         0.025355      0.000000      0.028419
      8.00205      8.02780      8.11994        -0.193058      0.000000      0.093630
      2.78827     14.09573      6.21120         0.067798      0.078693      0.010101
      2.78827      1.95987      6.21120         0.067798     -0.078693      0.010101
      6.82099      0.00000      4.17910        -0.310172      0.000000      0.407858
      0.47791      0.00000      2.30168        -0.035797      0.000000      0.087697
      5.64783      6.08996      3.27910         0.039737      0.049518     -0.042213
      5.64783      9.96564      3.27910         0.039737     -0.049518     -0.042213
      4.15627     11.91736      8.21615         0.120682     -0.045502     -0.046900
      4.15627      4.13824      8.21615         0.120682      0.045502     -0.046900
      8.85654     12.12539      7.87061         0.238911     -0.130099      0.152951
      8.85654      3.93021      7.87061         0.238911      0.130099      0.152951
      7.04687     13.44148      6.99218        -0.346328     -0.010621      0.068319
      7.04687      2.61412      6.99218        -0.346328      0.010621      0.068319
      8.95714     14.53864      7.97850         0.088006     -0.047076      0.078634
      8.95714      1.51696      7.97850         0.088006      0.047076      0.078634
      4.16069      9.50383      7.93885         0.055569      0.016958      0.134058
      4.16069      6.55177      7.93885         0.055569     -0.016958      0.134058
      2.23694     10.80962      7.25939        -0.084988      0.185521      0.188298
      2.23694      5.24598      7.25939        -0.084988     -0.185521      0.188298
      9.22048     13.46599      5.81742        -0.483629     -0.160281      0.562295
      9.22048      2.58961      5.81742        -0.483629      0.160281      0.562295
      4.31694     10.89059      5.97083         0.005183      0.156459      0.149453
      4.31694      5.16501      5.97083         0.005183     -0.156459      0.149453
      1.42474      8.02780      8.12756         0.346525      0.000000      0.077705
      7.76370     10.98981      4.98399        -0.030482     -0.097905     -0.158200
      7.76370      5.06579      4.98399        -0.030482      0.097905     -0.158200
      1.81503     13.56793      8.90394        -0.189403      0.141110     -0.135699
      1.81503      2.48767      8.90394        -0.189403     -0.141110     -0.135699
      6.58125     10.63264      8.79526         0.094838      0.077145     -0.004371
      6.58125      5.42296      8.79526         0.094838     -0.077145     -0.004371
      0.92687     10.94180      4.73963        -0.031898      0.084240     -0.104159
      0.92687      5.11380      4.73963        -0.031898     -0.084240     -0.104159
      2.98897      8.02780      2.27202         0.085984      0.000000     -0.114745
      4.27209      4.16264      0.34495        -0.073567      0.337928     -0.044731
      4.27209     11.89296      0.34495        -0.073567     -0.337928     -0.044731
      8.91589      3.89243      0.80911         0.102303     -0.003665      0.213553
      8.91589     12.16317      0.80911         0.102303      0.003665      0.213553
      1.06474      5.42159      0.11802        -0.305842      0.148450      0.193135
      1.06474     10.63401      0.11802        -0.305842     -0.148450      0.193135
      8.34052      6.15449      0.05162         0.133713     -0.077997      0.093947
      8.34052      9.90111      0.05162         0.133713      0.077997      0.093947
      4.37481      1.76624      0.13138        -0.072152     -0.317708     -0.155853
      4.37481     14.28936      0.13138        -0.072152      0.317708     -0.155853
      6.20012      2.96405      1.14447         0.051735     -0.111667      0.168124
      6.20012     13.09155      1.14447         0.051735      0.111667      0.168124
      9.41769      5.77182      2.24162         0.106711      0.236483     -0.230116
      9.41769     10.28378      2.24162         0.106711     -0.236483     -0.230116
      4.04700      2.75926      2.34471         0.103324     -0.120147     -0.137849
      4.04700     13.29634      2.34471         0.103324      0.120147     -0.137849
      5.06828      8.02780     10.08559         0.074616      0.000000      0.044998
      6.37418      0.00000      9.22342        -0.183149      0.000000      0.297491
      0.13075      0.00000     10.32042        -0.223778      0.000000     -0.047585
      1.01869      2.84325      3.26862        -0.104483      0.171685     -0.002797
      1.01869     13.21235      3.26862        -0.104483     -0.171685     -0.002797
      5.88284     13.28065     10.22891         0.126304      0.005149     -0.084504
      5.88284      2.77495     10.22891         0.126304     -0.005149     -0.084504
      0.79080     10.66011     10.22760         0.183192     -0.193297      0.087856
      0.79080      5.39549     10.22760         0.183192      0.193297      0.087856
      7.63323      2.86735      3.15742         0.087979     -0.036847     -0.175635
      7.63323     13.18825      3.15742         0.087979      0.036847     -0.175635
      5.27360      0.00000      6.52336        -0.049914      0.000000      0.216852
      1.49422      8.02780      7.11210        -0.068306      0.000000     -0.033468
      0.45093      8.02780      8.32473         0.090281      0.000000      0.047837
      7.02272     10.50470      4.45375         0.145538      0.116285      0.070542
      7.02272      5.55090      4.45375         0.145538     -0.116285      0.070542
      8.27537     10.31675      5.46740        -0.037991     -0.001556     -0.127647
      8.27537      5.73885      5.46740        -0.037991      0.001556     -0.127647
      2.33665     13.79511      8.02528        -0.133119     -0.092077      0.076014
      2.33665      2.26049      8.02528        -0.133119      0.092077      0.076014
      1.01550     14.14785      8.80564         0.134023     -0.209125     -0.074100
      1.01550      1.90775      8.80564         0.134023      0.209125     -0.074100
      7.32659     10.11423      8.39711        -0.164425     -0.105083      0.101940
      7.32659      5.94137      8.39711        -0.164425      0.105083      0.101940
      5.79092     10.03952      8.73205         0.057144     -0.028434     -0.089376
      5.79092      6.01608      8.73205         0.057144      0.028434     -0.089376
      1.06538      9.96646      4.77378         0.101161     -0.202152     -0.065725
      1.06538      6.08914      4.77378         0.101161      0.202152     -0.065725
      1.53068     11.30068      5.40977         0.020830      0.094704      0.114110
      1.53068      4.75492      5.40977         0.020830     -0.094704      0.114110
      2.72826      8.02780      3.21185        -0.118451      0.000000      0.140916
      3.96516      8.02780      2.29055         0.104257      0.000000     -0.007320
      5.11605      8.02780     11.05652         0.005299      0.000000      0.073093
      5.98619      8.02780      9.72090         0.047331      0.000000      0.008952
      5.58393      0.00000      7.46070         0.059033      0.000000     -0.095023
      0.10708      0.00000     11.29415        -0.039597      0.000000      0.080034
      5.49596      0.00000      9.62675         0.116116      0.000000     -0.024364
      1.07491      0.00000     10.06390         0.071218      0.000000     -0.008310
      1.69552      2.70068      3.95532         0.012486     -0.051392     -0.114227
      1.69552     13.35492      3.95532         0.012486      0.051392     -0.114227
      0.92516      1.99528      2.75408         0.009473     -0.096883     -0.043040
      0.92516     14.06032      2.75408         0.009473      0.096883     -0.043040
      5.03277     13.20616     10.70350         0.030415     -0.030372     -0.014185
      5.03277      2.84944     10.70350         0.030415      0.030372     -0.014185
      6.30324     14.13117     10.48635        -0.183085      0.057917     -0.231901
      6.30324      1.92443     10.48635        -0.183085     -0.057917     -0.231901
      9.50270     10.43713     10.57963         0.194540     -0.069451     -0.057983
      9.50270      5.61847     10.57963         0.194540      0.069451     -0.057983
      1.42331      9.91022     10.49455        -0.338089      0.199744     -0.153564
      1.42331      6.14538     10.49455        -0.338089     -0.199744     -0.153564
      7.97395      1.95327      3.14316         0.021124      0.093079     -0.108916
      7.97395     14.10233      3.14316         0.021124     -0.093079     -0.108916
      7.04925      2.94187      2.24847         0.040213      0.005292      0.160987
      7.04925     13.11373      2.24847         0.040213     -0.005292      0.160987
      6.03172      0.00000      5.36873         0.276081      0.000000     -0.153973
      4.28840      0.00000      6.47111         0.084620      0.000000      0.008128
 -----------------------------------------------------------------------------------
    total drift:                               -0.004509      0.000000      0.067727


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -663.6357070858 eV

  energy  without entropy=     -663.5715424308  energy(sigma->0) =     -663.60362476
 
 d Force = 0.2018208E-01[ 0.239E-03, 0.401E-01]  d Energy = 0.1893452E-01 0.125E-02
 d Force = 0.2650361E+03[ 0.266E+03, 0.265E+03]  d Ewald  = 0.2650372E+03-0.106E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1082382E+00  (-0.1106290E+02)
 number of electron     559.9999993 magnetization 
 augmentation part       34.5105630 magnetization 

  free energy =  -0.654742616799E+03  energy without entropy=  -0.654677949033E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3181083E+00  (-0.3124433E+00)
 number of electron     559.9999990 magnetization 
 augmentation part       34.6836273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4702
  0.4702

  free energy =  -0.655060725058E+03  energy without entropy=  -0.655017944664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1294854E+00  (-0.3947165E+00)
 number of electron     560.0000001 magnetization 
 augmentation part       34.2931296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4280
  0.7477  0.1082

  free energy =  -0.655190210477E+03  energy without entropy=  -0.655134579703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1109236E+00  (-0.3283642E+00)
 number of electron     559.9999992 magnetization 
 augmentation part       34.4489069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3628
  0.7871  0.2173  0.0838

  free energy =  -0.655079286858E+03  energy without entropy=  -0.655025909215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.8809341E-01  (-0.7311410E-01)
 number of electron     559.9999993 magnetization 
 augmentation part       34.6019537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6140
  1.1129  1.1129  0.1473  0.0828

  free energy =  -0.654991193447E+03  energy without entropy=  -0.654933273748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1071094E-01  (-0.3821643E-02)
 number of electron     559.9999993 magnetization 
 augmentation part       34.5202192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  1.7463  1.1071  0.7810  0.1484  0.0830

  free energy =  -0.654980482507E+03  energy without entropy=  -0.654915763370E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4049238E-03  (-0.1999431E-02)
 number of electron     559.9999993 magnetization 
 augmentation part       34.5318800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8210
  2.1540  0.9980  0.7713  0.7713  0.1484  0.0830

  free energy =  -0.654980887431E+03  energy without entropy=  -0.654916907605E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.9981987E-04  (-0.9927168E-03)
 number of electron     559.9999993 magnetization 
 augmentation part       34.5318800 magnetization 

  free energy =  -0.654980787611E+03  energy without entropy=  -0.654916337296E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0801       2 -39.2179       3 -38.4332       4 -38.4332       5 -39.3054
       6 -37.3449       7 -37.1100       8 -37.1100       9 -42.2302      10 -42.2302
      11 -45.2032      12 -45.2032      13 -45.1941      14 -44.7265      15 -45.3135
      16 -45.3135      17-100.4686      18-100.4686      19-100.1731      20-100.1731
      21 -96.2065      22 -96.2065      23 -96.1616      24 -96.1616      25 -97.5509
      26 -98.3469      27 -97.4910      28 -97.4910      29 -98.2861      30 -96.0475
      31 -96.0937      32 -96.0937      33 -79.9194      34 -79.9194      35 -80.2530
      36 -80.2530      37 -80.2182      38 -80.2182      39 -80.3324      40 -80.3324
      41 -79.9500      42 -79.9500      43 -79.9937      44 -79.9937      45 -79.6186
      46 -79.6186      47 -79.3403      48 -79.3403      49 -79.6780      50 -78.6143
      51 -78.6143      52 -80.4419      53 -80.4419      54 -80.7580      55 -80.7580
      56 -78.9654      57 -78.9654      58 -77.4471      59 -75.8276      60 -75.8276
      61 -76.0052      62 -76.0052      63 -75.9637      64 -75.9637      65 -75.9204
      66 -75.9204      67 -75.8234      68 -75.8234      69 -76.2393      70 -76.2393
      71 -76.2594      72 -76.2594      73 -75.9998      74 -75.9998      75 -81.1587
      76 -79.4960      77 -82.3475      78 -78.5366      79 -78.5366      80 -82.0304
      81 -82.0304      82 -81.5078      83 -81.5078      84 -77.6113      85 -77.6113
      86 -79.9443      87 -42.4837      88 -43.0806      89 -41.1838      90 -41.1838
      91 -42.7935      92 -42.7935      93 -42.7446      94 -42.7446      95 -44.1923
      96 -44.1923      97 -43.9452      98 -43.9452      99 -44.1491     100 -44.1491
     101 -42.3580     102 -42.3580     103 -42.9140     104 -42.9140     105 -41.5323
     106 -41.3082     107 -44.9121     108 -44.5733     109 -43.5921     110 -46.1309
     111 -44.3779     112 -45.9083     113 -42.5261     114 -42.5261     115 -41.5726
     116 -41.5726     117 -45.7040     118 -45.7040     119 -45.4823     120 -45.4823
     121 -45.1337     122 -45.1337     123 -44.3079     124 -44.3079     125 -41.7963
     126 -41.7963     127 -39.5745     128 -39.5745     129 -41.2889     130 -43.1758
 
 
 
 E-fermi :  -2.0446     XC(G=0):  -4.2247     alpha+bet : -3.1975

 Fermi energy:        -2.0445818367

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0388      2.00000
      2     -31.9491      2.00000
      3     -31.1803      2.00000
      4     -31.1803      2.00000
      5     -30.0927      2.00000
      6     -29.8630      2.00000
      7     -29.8623      2.00000
      8     -29.8194      2.00000
      9     -28.8559      2.00000
     10     -28.8508      2.00000
     11     -28.5941      2.00000
     12     -28.5888      2.00000
     13     -26.9691      2.00000
     14     -26.6114      2.00000
     15     -26.6069      2.00000
     16     -25.9262      2.00000
     17     -25.9251      2.00000
     18     -25.7517      2.00000
     19     -25.3684      2.00000
     20     -25.3573      2.00000
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    252      -4.1479      2.00000
    253      -4.1388      2.00000
    254      -4.1073      2.00000
    255      -4.0811      2.00000
    256      -4.0653      2.00000
    257      -4.0297      2.00000
    258      -4.0070      2.00000
    259      -3.9433      2.00000
    260      -3.9210      2.00000
    261      -3.9031      2.00000
    262      -3.8926      2.00000
    263      -3.8488      2.00000
    264      -3.7761      2.00000
    265      -3.7201      2.00000
    266      -3.7043      2.00000
    267      -3.6856      2.00000
    268      -3.5737      2.00000
    269      -2.5340      2.00000
    270      -2.5311      2.00000
    271      -2.4341      2.00000
    272      -2.4288      2.00000
    273      -2.3878      2.00000
    274      -2.3865      2.00000
    275      -2.2873      2.00000
    276      -2.2334      2.00000
    277      -2.1246      1.97636
    278      -2.0941      1.83824
    279      -2.0886      1.78662
    280      -2.0636      1.40857
    281      -2.0611      1.35989
    282      -1.7469      0.00000
    283      -1.3963      0.00000
    284      -0.8076      0.00000
    285      -0.7755      0.00000
    286      -0.7124      0.00000
    287       0.3328      0.00000
    288       0.3747      0.00000
    289       0.6095      0.00000
    290       0.6356      0.00000
    291       0.7424      0.00000
    292       0.8778      0.00000
    293       0.8869      0.00000
    294       1.0618      0.00000
    295       1.0698      0.00000
    296       1.1021      0.00000
    297       1.3140      0.00000
    298       1.4844      0.00000
    299       1.6110      0.00000
    300       1.6745      0.00000
    301       1.7559      0.00000
    302       1.9204      0.00000
    303       1.9240      0.00000
    304       1.9501      0.00000
    305       1.9734      0.00000
    306       2.0748      0.00000
    307       2.0800      0.00000
    308       2.1356      0.00000
    309       2.1721      0.00000
    310       2.2338      0.00000
    311       2.3909      0.00000
    312       2.3994      0.00000
    313       2.4273      0.00000
    314       2.4879      0.00000
    315       2.5083      0.00000
    316       2.5323      0.00000
    317       2.6130      0.00000
    318       2.6496      0.00000
    319       2.6583      0.00000
    320       2.7177      0.00000
    321       2.7500      0.00000
    322       2.7741      0.00000
    323       2.7748      0.00000
    324       2.7936      0.00000
    325       2.8766      0.00000
    326       2.8888      0.00000
    327       2.9129      0.00000
    328       2.9523      0.00000
    329       3.0288      0.00000
    330       3.0735      0.00000
    331       3.1012      0.00000
    332       3.1432      0.00000
    333       3.1451      0.00000
    334       3.2929      0.00000
    335       3.3083      0.00000
    336       3.3248      0.00000
    337       3.3540      0.00000
    338       3.4003      0.00000
    339       3.4455      0.00000
    340       3.4900      0.00000
    341       3.5071      0.00000
    342       3.5796      0.00000
    343       3.5831      0.00000
    344       3.6561      0.00000
    345       3.6795      0.00000
    346       3.7236      0.00000
    347       3.7317      0.00000
    348       3.7772      0.00000
    349       3.8255      0.00000
    350       3.8371      0.00000
    351       3.8642      0.00000
    352       3.9080      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.671  -0.231   0.000  -0.004   0.001   0.000  -0.004   0.001
 -0.231  -1.907   0.000  -0.006   0.003   0.000  -0.006   0.002
  0.000   0.000 -17.199   0.000  -0.000 -16.937   0.000  -0.000
 -0.004  -0.006   0.000 -17.211  -0.006   0.000 -16.948  -0.006
  0.001   0.003  -0.000  -0.006 -17.215  -0.000  -0.006 -16.953
  0.000   0.000 -16.937   0.000  -0.000 -16.671   0.000  -0.000
 -0.004  -0.006   0.000 -16.948  -0.006   0.000 -16.683  -0.005
  0.001   0.002  -0.000  -0.006 -16.953  -0.000  -0.005 -16.687
 -0.000  -0.000   0.001   0.000   0.000   0.001   0.000   0.000
  0.000   0.000  -0.005   0.000   0.000  -0.005   0.000   0.000
 -0.002  -0.000  -0.000  -0.007  -0.001  -0.000  -0.007  -0.001
 -0.005  -0.001   0.000   0.002  -0.005   0.000   0.002  -0.005
 -0.007  -0.001  -0.000   0.000   0.002  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.095   0.042   0.000   0.096  -0.043   0.000   0.000   0.001   0.003   0.005
 -0.003   0.250   0.000   0.234  -0.146   0.000  -0.176   0.120   0.000   0.000  -0.004  -0.019  -0.021
  0.000   0.000   4.338   0.000   0.000  -2.237   0.000   0.000  -0.065   0.097   0.000   0.000   0.000
 -0.095   0.234   0.000   3.299  -0.662   0.000  -1.347   0.586   0.000   0.000   0.042  -0.035  -0.054
  0.042  -0.146   0.000  -0.662   2.769   0.000   0.586  -0.874   0.000   0.000   0.009  -0.007   0.018
  0.000   0.000  -2.237   0.000   0.000   2.152   0.000   0.000   0.055  -0.078   0.000   0.000   0.000
  0.096  -0.176   0.000  -1.347   0.586   0.000   1.404  -0.513   0.000   0.000  -0.025   0.028   0.048
 -0.043   0.120   0.000   0.586  -0.874   0.000  -0.513   0.988   0.000   0.000  -0.006   0.014  -0.020
  0.000   0.000  -0.065   0.000   0.000   0.055   0.000   0.000   0.008  -0.004   0.000   0.000   0.000
  0.000   0.000   0.097   0.000   0.000  -0.078   0.000   0.000  -0.004   0.015   0.000   0.000   0.000
  0.001  -0.004   0.000   0.042   0.009   0.000  -0.025  -0.006   0.000   0.000   0.003  -0.001   0.000
  0.003  -0.019   0.000  -0.035  -0.007   0.000   0.028   0.014   0.000   0.000  -0.001   0.005   0.001
  0.005  -0.021   0.000  -0.054   0.018   0.000   0.048  -0.020   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194690
  Edisp (eV):   -8.77120

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   99902.23368 98683.17285************     0.00000     0.00000    66.63771
  Hartree108948.60904108277.74372-97061.04397    -0.00000    -0.00000   168.96289
  E(xc)   -2501.41666 -2504.59567 -2502.57471     0.00000    -0.00000     0.83356
  Local  ************************199940.19067     0.00000     0.00000  -234.68749
  n-local  -662.09961  -671.22833  -677.10824     0.00000     0.00000   -11.68003
  augment   147.06132   160.22377   160.45577     0.00000    -0.00000    -0.60483
  Kinetic 10097.43729 10308.90684 10270.87873     0.00000    -0.00000    10.50087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.91182    -9.18697    -7.02609    -0.00000     0.00000    -0.02789
  -------------------------------------------------------------------------------------
  Total       1.37092     8.31007    -5.84575     0.00000     0.00000    -0.06520
  in kB       0.59613     3.61357    -2.54198     0.00000     0.00000    -0.02835
  external pressure =        0.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E+03 0.161E-11 0.810E+03   -.143E+03 -.440E-14 -.812E+03   -.109E+01 0.000E+00 0.242E+01   0.244E+00 -.131E-11 -.680E+00
   -.126E+03 -.365E-11 -.238E+02   0.126E+03 0.132E-13 0.209E+02   0.386E+00 0.000E+00 0.340E+01   0.582E-01 -.476E-12 -.664E+00
   0.548E+02 -.796E+02 0.117E+03   -.550E+02 0.788E+02 -.120E+03   0.139E+00 0.696E+00 0.369E+01   0.471E-01 -.684E-02 -.474E+00
   0.548E+02 0.796E+02 0.117E+03   -.550E+02 -.788E+02 -.120E+03   0.139E+00 -.696E+00 0.369E+01   0.471E-01 0.684E-02 -.474E+00
   -.917E+02 0.906E-12 0.318E+02   0.927E+02 -.528E-13 -.338E+02   -.822E+00 0.000E+00 0.237E+01   -.229E-01 -.696E-12 -.466E+00
   0.967E+02 0.132E-11 0.805E+03   -.963E+02 0.258E-13 -.808E+03   -.573E+00 0.000E+00 0.393E+01   -.102E+00 -.447E-12 -.228E+00
   -.622E+02 -.101E+03 0.767E+03   0.630E+02 0.101E+03 -.770E+03   -.311E+00 0.245E+00 0.377E+01   -.336E+00 0.757E-01 -.588E+00
   -.622E+02 0.101E+03 0.767E+03   0.630E+02 -.101E+03 -.770E+03   -.311E+00 -.245E+00 0.377E+01   -.336E+00 -.757E-01 -.588E+00
   0.700E+01 -.182E+00 0.923E+02   -.696E+01 -.266E+00 -.938E+02   -.878E-01 0.535E+00 0.155E+01   0.269E-02 -.101E-01 -.177E+00
   0.700E+01 0.182E+00 0.923E+02   -.696E+01 0.266E+00 -.938E+02   -.878E-01 -.535E+00 0.155E+01   0.269E-02 0.101E-01 -.177E+00
   0.590E+01 0.150E+02 -.231E+03   -.574E+01 -.145E+02 0.231E+03   0.336E-01 -.479E+00 0.788E+00   -.193E-01 0.724E-01 -.110E+00
   0.590E+01 -.150E+02 -.231E+03   -.574E+01 0.145E+02 0.231E+03   0.336E-01 0.479E+00 0.788E+00   -.193E-01 -.724E-01 -.110E+00
   0.101E+02 0.507E-12 -.247E+03   -.110E+02 0.960E-14 0.246E+03   0.992E+00 0.000E+00 0.133E+01   -.360E-02 -.244E-12 -.584E-01
   0.300E+02 -.543E-12 -.280E+03   -.301E+02 0.105E-13 0.279E+03   -.252E+00 0.000E+00 0.143E+01   0.602E-01 0.824E-13 -.153E+00
   0.385E+01 -.214E+02 -.206E+03   -.438E+01 0.198E+02 0.206E+03   0.380E+00 0.131E+01 0.364E+00   0.945E-02 0.349E-01 -.815E-01
   0.385E+01 0.214E+02 -.206E+03   -.438E+01 -.198E+02 0.206E+03   0.380E+00 -.131E+01 0.364E+00   0.945E-02 -.349E-01 -.815E-01
   0.121E+02 0.544E+01 -.376E+03   -.951E+01 -.576E+01 0.369E+03   -.276E+01 0.290E+00 0.717E+01   -.607E-02 0.605E-01 -.331E+00
   0.121E+02 -.544E+01 -.376E+03   -.951E+01 0.576E+01 0.369E+03   -.276E+01 -.290E+00 0.717E+01   -.607E-02 -.605E-01 -.331E+00
   0.907E+01 -.147E+02 -.407E+03   -.673E+01 0.151E+02 0.402E+03   -.253E+01 -.578E+00 0.602E+01   0.607E-01 0.144E+00 -.438E+00
   0.907E+01 0.147E+02 -.407E+03   -.673E+01 -.151E+02 0.402E+03   -.253E+01 0.578E+00 0.602E+01   0.607E-01 -.144E+00 -.438E+00
   0.683E+01 -.359E+01 0.762E+03   -.737E+01 0.214E+01 -.766E+03   0.429E+00 0.158E+01 0.507E+01   0.266E-01 -.971E-01 -.456E+00
   0.683E+01 0.359E+01 0.762E+03   -.737E+01 -.214E+01 -.766E+03   0.429E+00 -.158E+01 0.507E+01   0.266E-01 0.971E-01 -.456E+00
   -.845E+01 0.258E+02 0.727E+03   0.688E+01 -.256E+02 -.731E+03   0.169E+01 -.116E+00 0.391E+01   0.194E-01 0.970E-01 -.937E-01
   -.845E+01 -.258E+02 0.727E+03   0.688E+01 0.256E+02 -.731E+03   0.169E+01 0.116E+00 0.391E+01   0.194E-01 -.970E-01 -.937E-01
   0.899E+02 -.603E-12 0.247E+02   -.899E+02 0.494E-14 -.246E+02   -.380E-01 0.000E+00 0.464E+00   -.183E-01 -.337E-12 -.582E+00
   -.406E+02 -.138E-11 -.604E+03   0.409E+02 0.119E-13 0.604E+03   -.325E+00 0.000E+00 0.681E+00   -.989E-01 0.791E-12 -.384E+00
   -.521E+02 -.103E+03 -.211E+03   0.523E+02 0.103E+03 0.210E+03   -.210E+00 0.126E+00 0.916E+00   0.525E-02 0.403E-01 -.371E+00
   -.521E+02 0.103E+03 -.211E+03   0.523E+02 -.103E+03 0.210E+03   -.210E+00 -.126E+00 0.916E+00   0.525E-02 -.403E-01 -.371E+00
   0.455E+01 -.116E-11 0.298E+03   -.309E+01 -.533E-14 -.300E+03   -.173E+01 0.000E+00 0.322E+01   0.231E-01 -.528E-12 -.267E+00
   0.431E+02 -.143E-11 0.727E+03   -.436E+02 -.400E-13 -.728E+03   0.608E+00 0.000E+00 0.148E+01   -.485E-01 0.378E-12 -.232E+00
   -.198E+01 -.867E+02 0.438E+03   0.136E+01 0.866E+02 -.439E+03   0.573E+00 0.178E+00 0.122E+01   0.821E-01 0.331E-01 -.404E+00
   -.198E+01 0.867E+02 0.438E+03   0.136E+01 -.866E+02 -.439E+03   0.573E+00 -.178E+00 0.122E+01   0.821E-01 -.331E-01 -.404E+00
   -.406E+02 -.215E+03 -.747E+03   0.414E+02 0.244E+03 0.773E+03   -.759E+00 -.295E+02 -.260E+02   0.697E-01 0.169E+00 -.298E+00
   -.406E+02 0.215E+03 -.747E+03   0.414E+02 -.244E+03 0.773E+03   -.759E+00 0.295E+02 -.260E+02   0.697E-01 -.169E+00 -.298E+00
   -.398E+02 0.247E+03 -.653E+03   0.391E+02 -.282E+03 0.671E+03   0.928E+00 0.346E+02 -.182E+02   -.508E-01 0.994E-01 -.327E+00
   -.398E+02 -.247E+03 -.653E+03   0.391E+02 0.282E+03 0.671E+03   0.928E+00 -.346E+02 -.182E+02   -.508E-01 -.994E-01 -.327E+00
   0.260E+03 -.394E+02 -.330E+03   -.299E+03 0.476E+02 0.318E+03   0.390E+02 -.823E+01 0.127E+02   -.592E-02 0.505E-01 -.313E+00
   0.260E+03 0.394E+02 -.330E+03   -.299E+03 -.476E+02 0.318E+03   0.390E+02 0.823E+01 0.127E+02   -.592E-02 -.505E-01 -.313E+00
   -.611E+02 -.172E+03 -.667E+03   0.758E+02 0.195E+03 0.686E+03   -.145E+02 -.238E+02 -.185E+02   -.240E-01 0.435E-01 -.257E+00
   -.611E+02 0.172E+03 -.667E+03   0.758E+02 -.195E+03 0.686E+03   -.145E+02 0.238E+02 -.185E+02   -.240E-01 -.435E-01 -.257E+00
   -.613E+02 0.185E+03 -.625E+03   0.761E+02 -.217E+03 0.639E+03   -.149E+02 0.315E+02 -.133E+02   0.179E+00 0.147E+00 -.516E+00
   -.613E+02 -.185E+03 -.625E+03   0.761E+02 0.217E+03 0.639E+03   -.149E+02 -.315E+02 -.133E+02   0.179E+00 -.147E+00 -.516E+00
   0.252E+03 0.211E+02 -.396E+03   -.291E+03 -.275E+02 0.388E+03   0.391E+02 0.641E+01 0.935E+01   -.183E-01 0.159E+00 -.487E+00
   0.252E+03 -.211E+02 -.396E+03   -.291E+03 0.275E+02 0.388E+03   0.391E+02 -.641E+01 0.935E+01   -.183E-01 -.159E+00 -.487E+00
   -.119E+03 -.305E+02 0.784E+02   0.144E+03 0.326E+02 -.126E+03   -.258E+02 -.211E+01 0.478E+02   -.138E-01 0.184E-01 -.341E+00
   -.119E+03 0.305E+02 0.784E+02   0.144E+03 -.326E+02 -.126E+03   -.258E+02 0.211E+01 0.478E+02   -.138E-01 -.184E-01 -.341E+00
   -.100E+03 -.869E+01 0.791E+02   0.121E+03 0.111E+02 -.127E+03   -.212E+02 -.235E+01 0.487E+02   0.495E-01 0.689E-01 -.411E+00
   -.100E+03 0.869E+01 0.791E+02   0.121E+03 -.111E+02 -.127E+03   -.212E+02 0.235E+01 0.487E+02   0.495E-01 -.689E-01 -.411E+00
   0.735E+02 0.230E-11 -.616E+03   -.516E+02 -.617E-14 0.636E+03   -.213E+02 0.000E+00 -.187E+02   -.234E+00 0.319E-12 -.757E+00
   0.857E+01 0.911E+02 -.112E+02   -.100E+02 -.530E+02 0.112E+02   0.138E+01 -.383E+02 0.239E+00   0.394E-01 0.304E-01 -.433E+00
   0.857E+01 -.911E+02 -.112E+02   -.100E+02 0.530E+02 0.112E+02   0.138E+01 0.383E+02 0.239E+00   0.394E-01 -.304E-01 -.433E+00
   -.926E+02 -.393E+02 -.811E+03   0.111E+03 0.221E+02 0.839E+03   -.182E+02 0.171E+02 -.280E+02   -.185E-01 0.136E+00 -.205E+00
   -.926E+02 0.393E+02 -.811E+03   0.111E+03 -.221E+02 0.839E+03   -.182E+02 -.171E+02 -.280E+02   -.185E-01 -.136E+00 -.205E+00
   -.867E+02 0.850E+01 -.738E+03   0.913E+02 0.199E+02 0.756E+03   -.445E+01 -.286E+02 -.174E+02   0.195E-01 0.111E+00 -.245E+00
   -.867E+02 -.850E+01 -.738E+03   0.913E+02 -.199E+02 0.756E+03   -.445E+01 0.286E+02 -.174E+02   0.195E-01 -.111E+00 -.245E+00
   0.191E+02 0.515E+02 0.746E+02   -.422E+02 -.342E+02 -.980E+02   0.232E+02 -.172E+02 0.239E+02   -.314E-01 0.167E-01 -.494E+00
   0.191E+02 -.515E+02 0.746E+02   -.422E+02 0.342E+02 -.980E+02   0.232E+02 0.172E+02 0.239E+02   -.314E-01 -.167E-01 -.494E+00
   -.391E+01 0.142E-12 0.598E+03   -.232E+02 -.793E-14 -.635E+03   0.274E+02 0.000E+00 0.379E+02   -.811E-01 -.348E-12 -.351E+00
   0.424E+02 -.249E+03 0.962E+03   -.544E+02 0.290E+03 -.987E+03   0.120E+02 -.408E+02 0.246E+02   -.393E-01 0.139E+00 -.529E-01
   0.424E+02 0.249E+03 0.962E+03   -.544E+02 -.290E+03 -.987E+03   0.120E+02 0.408E+02 0.246E+02   -.393E-01 -.139E+00 -.529E-01
   0.503E+02 0.321E+03 0.796E+03   -.637E+02 -.367E+03 -.798E+03   0.134E+02 0.461E+02 0.221E+01   0.139E+00 0.384E+00 -.175E+00
   0.503E+02 -.321E+03 0.796E+03   -.637E+02 0.367E+03 -.798E+03   0.134E+02 -.461E+02 0.221E+01   0.139E+00 -.384E+00 -.175E+00
   -.235E+03 -.387E+02 0.981E+03   0.277E+03 0.425E+02 -.101E+04   -.420E+02 -.372E+01 0.243E+02   -.390E+00 0.330E-01 0.493E-01
   -.235E+03 0.387E+02 0.981E+03   0.277E+03 -.425E+02 -.101E+04   -.420E+02 0.372E+01 0.243E+02   -.390E+00 -.330E-01 0.493E-01
   0.213E+03 -.132E+03 0.977E+03   -.246E+03 0.157E+03 -.100E+04   0.331E+02 -.252E+02 0.262E+02   0.288E+00 -.145E+00 0.740E-01
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 -----------------------------------------------------------------------------------------------
   -.987E+01 0.354E-10 -.325E+03   -.171E-12 0.105E-12 -.332E-11   0.976E+01 0.000E+00 0.352E+03   0.171E+00 0.427E-11 -.274E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.67915      8.02780      1.67107        -0.145625      0.000000      0.031712
      4.98345      8.02780      5.43595        -0.055852      0.000000     -0.025097
      5.33262     12.97745      4.45062         0.097923     -0.057175      0.004619
      5.33262      3.07815      4.45062         0.097923      0.057175      0.004619
      0.47907      0.00000      5.23423         0.036368      0.000000     -0.051423
      3.58237      0.00000      1.76077        -0.224077      0.000000     -0.055558
      2.70267      5.24924      2.06530         0.069516      0.091538      0.032667
      2.70267     10.80636      2.06530         0.069516     -0.091538      0.032667
      9.09527     11.82222      3.38787        -0.039659      0.117094      0.046757
      9.09527      4.23338      3.38787        -0.039659     -0.117094      0.046757
      1.06537     11.70424      8.52878         0.183538      0.025443      0.062770
      1.06537      4.35136      8.52878         0.183538     -0.025443      0.062770
      8.18511      0.00000      8.85900         0.121571      0.000000      0.084897
      3.26862      8.02780      8.95192        -0.309220      0.000000      0.197941
      6.01940     12.48756      8.32878        -0.146958     -0.241120      0.148763
      6.01940      3.56804      8.32878        -0.146958      0.241120      0.148763
      8.54106     13.37530      7.08059        -0.181420      0.080493      0.175258
      8.54106      2.68030      7.08059        -0.181420     -0.080493      0.175258
      3.72987     10.80193      7.29457        -0.160977     -0.023724      0.064214
      3.72987      5.25367      7.29457        -0.160977      0.023724      0.064214
      9.32303      5.30708      0.72532        -0.099802      0.034698     -0.293131
      9.32303     10.74852      0.72532        -0.099802     -0.034698     -0.293131
      4.71258      2.91702      0.97116         0.161633      0.262150     -0.163842
      4.71258     13.13858      0.97116         0.161633     -0.262150     -0.163842
      1.75824      8.02780      5.21236         0.018850      0.000000      0.005163
      8.00407      8.02780      8.16140        -0.207706      0.000000      0.091845
      2.79296     14.09589      6.21528         0.047291      0.067133      0.027595
      2.79296      1.95971      6.21528         0.047291     -0.067133      0.027595
      6.81654      0.00000      4.19751        -0.255030      0.000000      0.319871
      0.47271      0.00000      2.31478        -0.060473      0.000000      0.072540
      5.64946      6.09863      3.28970         0.031320      0.029709     -0.047098
      5.64946      9.95697      3.28970         0.031320     -0.029709     -0.047098
      4.14881     11.91928      8.23107         0.062841     -0.115552     -0.118790
      4.14881      4.13632      8.23107         0.062841      0.115552     -0.118790
      8.85413     12.12243      7.87450         0.224417      0.080605     -0.021964
      8.85413      3.93317      7.87450         0.224417     -0.080605     -0.021964
      7.04436     13.44219      6.99161        -0.067229      0.003004      0.006248
      7.04436      2.61341      6.99161        -0.067229     -0.003004      0.006248
      8.95162     14.53726      7.98499         0.151577     -0.075741     -0.035024
      8.95162      1.51834      7.98499         0.151577      0.075741     -0.035024
      4.15289      9.50730      7.95006         0.049028     -0.020869      0.105855
      4.15289      6.54830      7.95006         0.049028      0.020869      0.105855
      2.23321     10.81278      7.25904        -0.034223      0.171425      0.122181
      2.23321      5.24282      7.25904        -0.034223     -0.171425      0.122181
      9.22338     13.46398      5.82387        -0.197525     -0.084795      0.042964
      9.22338      2.59162      5.82387        -0.197525      0.084795      0.042964
      4.33077     10.89549      5.98456        -0.088266      0.148722      0.234025
      4.33077      5.16011      5.98456        -0.088266     -0.148722      0.234025
      1.41863      8.02780      8.12766         0.295164      0.000000      0.090792
      7.77256     10.99444      4.97760        -0.058308     -0.110283     -0.173268
      7.77256      5.06116      4.97760        -0.058308      0.110283     -0.173268
      1.80851     13.57418      8.91362        -0.058339      0.021689     -0.199024
      1.80851      2.48142      8.91362        -0.058339     -0.021689     -0.199024
      6.57457     10.63534      8.79379         0.144719     -0.123475     -0.032397
      6.57457      5.42026      8.79379         0.144719      0.123475     -0.032397
      0.93796     10.93993      4.71978         0.078373      0.122006      0.034342
      0.93796      5.11567      4.71978         0.078373     -0.122006      0.034342
      2.99805      8.02780      2.26824         0.247668      0.000000     -0.163038
      4.29024      4.17467      0.34132        -0.051905      0.216848      0.012290
      4.29024     11.88093      0.34132        -0.051905     -0.216848      0.012290
      8.92813      3.87832      0.81550         0.106928      0.007123      0.194436
      8.92813     12.17728      0.81550         0.106928     -0.007123      0.194436
      1.05640      5.43091      0.09884        -0.376824      0.089021      0.211906
      1.05640     10.62469      0.09884        -0.376824     -0.089021      0.211906
      8.31989      6.13362      0.03569         0.202936     -0.192729      0.120745
      8.31989      9.92198      0.03569         0.202936      0.192729      0.120745
      4.38319      1.77404      0.11398        -0.075839     -0.254118     -0.098320
      4.38319     14.28156      0.11398        -0.075839      0.254118     -0.098320
      6.20405      2.96022      1.14837         0.053755     -0.123760      0.184417
      6.20405     13.09538      1.14837         0.053755      0.123760      0.184417
      9.40912      5.78728      2.23120         0.086078      0.026411     -0.387331
      9.40912     10.26832      2.23120         0.086078     -0.026411     -0.387331
      4.03696      2.75793      2.33156         0.145458     -0.117346     -0.162829
      4.03696     13.29767      2.33156         0.145458      0.117346     -0.162829
      5.06597      8.02780     10.08712         0.074808      0.000000      0.093650
      6.38431      0.00000      9.27281        -0.122120      0.000000      0.295243
      0.10819      0.00000     10.33487         0.036737      0.000000     -0.462632
      1.02212      2.84897      3.25930        -0.183034      0.230901     -0.025906
      1.02212     13.20663      3.25930        -0.183034     -0.230901     -0.025906
      5.88685     13.27615     10.22008         0.030878     -0.002531     -0.010000
      5.88685      2.77945     10.22008         0.030878      0.002531     -0.010000
      0.79486     10.65489     10.23586         0.083590      0.106029     -0.076412
      0.79486      5.40071     10.23586         0.083590     -0.106029     -0.076412
      7.64043      2.86466      3.15284         0.073240      0.019090     -0.073914
      7.64043     13.19094      3.15284         0.073240     -0.019090     -0.073914
      5.26936      0.00000      6.54331        -0.164750      0.000000      0.173574
      1.49581      8.02780      7.11407        -0.079545      0.000000     -0.060911
      0.44144      8.02780      8.31874         0.167448      0.000000      0.057024
      7.02706     10.50664      4.45327         0.177645      0.128625      0.082888
      7.02706      5.54896      4.45327         0.177645     -0.128625      0.082888
      8.28921     10.32246      5.45703        -0.042451     -0.003380     -0.124174
      8.28921      5.73314      5.45703        -0.042451      0.003380     -0.124174
      2.33244     13.79976      8.03471        -0.148171     -0.104235      0.118356
      2.33244      2.25584      8.03471        -0.148171      0.104235      0.118356
      1.00886     14.14659      8.80931         0.013702     -0.114283     -0.077664
      1.00886      1.90901      8.80931         0.013702      0.114283     -0.077664
      7.31951     10.09480      8.41626        -0.228075      0.001533      0.132391
      7.31951      5.96080      8.41626        -0.228075     -0.001533      0.132391
      5.78289     10.04075      8.74359         0.078823      0.026500     -0.077534
      5.78289      6.01485      8.74359         0.078823     -0.026500     -0.077534
      1.07815      9.96492      4.76359         0.082969     -0.197691     -0.078615
      1.07815      6.09068      4.76359         0.082969      0.197691     -0.078615
      1.53888     11.30280      5.39494        -0.075603      0.049427      0.013649
      1.53888      4.75280      5.39494        -0.075603     -0.049427      0.013649
      2.72948      8.02780      3.20467        -0.125593      0.000000      0.193117
      3.97739      8.02780      2.29503        -0.053340      0.000000      0.001878
      5.11311      8.02780     11.05868        -0.019328      0.000000      0.059266
      5.98448      8.02780      9.72614         0.096303      0.000000     -0.012778
      5.56586      0.00000      7.48066         0.124839      0.000000     -0.012362
      0.08773      0.00000     11.30040        -0.105218      0.000000      0.476692
      5.49604      0.00000      9.64828         0.039098      0.000000     -0.005847
      1.05789      0.00000     10.08541        -0.109725      0.000000     -0.011402
      1.70033      2.70763      3.94220         0.072874     -0.077972     -0.070440
      1.70033     13.34797      3.94220         0.072874      0.077972     -0.070440
      0.92340      2.00356      2.74489         0.024773     -0.139212     -0.052142
      0.92340     14.05204      2.74489         0.024773      0.139212     -0.052142
      5.04449     13.19207     10.70909         0.083968     -0.050911     -0.067285
      5.04449      2.86353     10.70909         0.083968      0.050911     -0.067285
      6.29939     14.12905     10.47770        -0.137166      0.117544     -0.246451
      6.29939      1.92655     10.47770        -0.137166     -0.117544     -0.246451
      9.51059     10.43249     10.59101         0.090892     -0.096713     -0.016953
      9.51059      5.62311     10.59101         0.090892      0.096713     -0.016953
      1.42648      9.91528     10.50024        -0.125653     -0.058429     -0.068640
      1.42648      6.14032     10.50024        -0.125653      0.058429     -0.068640
      7.98462      1.95460      3.13245         0.070090     -0.018424     -0.108917
      7.98462     14.10100      3.13245         0.070090      0.018424     -0.108917
      7.05561      2.93905      2.25026        -0.000656      0.018740      0.091695
      7.05561     13.11655      2.25026        -0.000656     -0.018740      0.091695
      6.03123      0.00000      5.37254         0.264808      0.000000     -0.096841
      4.28366      0.00000      6.48943         0.108558      0.000000     -0.013242
 -----------------------------------------------------------------------------------
    total drift:                                0.056274      0.000000     -0.003663


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -663.7519828472 eV

  energy  without entropy=     -663.6875325316  energy(sigma->0) =     -663.71975769
 
 d Force = 0.1148533E+00[ 0.782E-01, 0.152E+00]  d Energy = 0.1162758E+00-0.142E-02
 d Force = 0.3999459E+03[ 0.401E+03, 0.399E+03]  d Ewald  = 0.3999498E+03-0.395E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.116276  1 .order   -0.114853   -0.151530   -0.078176
  (g-gl).g = 0.450E+00      g.g   = 0.467E+00  gl.gl    = 0.428E+00
 g(Force)  = 0.467E+00   g(Stress)= 0.000E+00 ortho     = 0.103E-02
 gamma     =   1.05068
 trial     =   0.32370
 opt step  =   0.66868  (harmonic =   0.66868) maximal distance =0.10203847
 next E    =  -663.792218   (d E  =  -0.15651)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2159798E+00  (-0.1255948E+02)
 number of electron     559.9999936 magnetization 
 augmentation part       34.5043505 magnetization 

  free energy =  -0.654764907592E+03  energy without entropy=  -0.654699495686E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3204914E+00  (-0.3330430E+00)
 number of electron     559.9999936 magnetization 
 augmentation part       34.6547597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5646
  0.5646

  free energy =  -0.655085398942E+03  energy without entropy=  -0.655038984822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2023532E+00  (-0.4126351E+00)
 number of electron     559.9999939 magnetization 
 augmentation part       34.2536603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4265
  0.7468  0.1063

  free energy =  -0.655287752152E+03  energy without entropy=  -0.655235300406E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1449273E+00  (-0.3477067E+00)
 number of electron     559.9999935 magnetization 
 augmentation part       34.4312729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3622
  0.7788  0.2270  0.0807

  free energy =  -0.655142824817E+03  energy without entropy=  -0.655090145205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.9903275E-01  (-0.7307157E-01)
 number of electron     559.9999937 magnetization 
 augmentation part       34.5640368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6480
  1.1755  1.1755  0.1619  0.0789

  free energy =  -0.655043792062E+03  energy without entropy=  -0.654982499435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5906799E-02  (-0.7283400E-02)
 number of electron     559.9999936 magnetization 
 augmentation part       34.5427246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  1.8439  1.0868  0.6835  0.1668  0.0789

  free energy =  -0.655037885263E+03  energy without entropy=  -0.654975228498E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2748465E-03  (-0.4205730E-02)
 number of electron     559.9999937 magnetization 
 augmentation part       34.4777573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8315
  2.2152  0.9778  0.9778  0.5714  0.1678  0.0789

  free energy =  -0.655037610416E+03  energy without entropy=  -0.654972801402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1129051E-02  (-0.2309112E-02)
 number of electron     559.9999937 magnetization 
 augmentation part       34.5282148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8647
  2.4926  1.0071  1.0071  0.8256  0.4736  0.0789  0.1679

  free energy =  -0.655036481366E+03  energy without entropy=  -0.654972675713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.5182635E-03  (-0.2818221E-03)
 number of electron     559.9999937 magnetization 
 augmentation part       34.5282148 magnetization 

  free energy =  -0.655035963102E+03  energy without entropy=  -0.654970623281E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0557       2 -39.2160       3 -38.4555       4 -38.4555       5 -39.3502
       6 -37.3541       7 -37.1041       8 -37.1041       9 -42.2287      10 -42.2287
      11 -45.2130      12 -45.2130      13 -45.1866      14 -44.7235      15 -45.2651
      16 -45.2651      17-100.4881      18-100.4881      19-100.1814      20-100.1814
      21 -96.1878      22 -96.1878      23 -96.1575      24 -96.1575      25 -97.5615
      26 -98.4067      27 -97.4972      28 -97.4972      29 -98.3593      30 -96.0831
      31 -96.1059      32 -96.1059      33 -79.8892      34 -79.8892      35 -80.2015
      36 -80.2015      37 -80.1629      38 -80.1629      39 -80.3481      40 -80.3481
      41 -79.9625      42 -79.9625      43 -80.0214      44 -80.0214      45 -79.7665
      46 -79.7665      47 -79.3513      48 -79.3513      49 -79.6721      50 -78.6190
      51 -78.6190      52 -80.4377      53 -80.4377      54 -80.7313      55 -80.7313
      56 -78.9765      57 -78.9765      58 -77.4554      59 -75.8080      60 -75.8080
      61 -76.0194      62 -76.0194      63 -75.9442      64 -75.9442      65 -75.8955
      66 -75.8955      67 -75.8109      68 -75.8109      69 -76.2357      70 -76.2357
      71 -76.1735      72 -76.1735      73 -75.9961      74 -75.9961      75 -81.1515
      76 -79.4819      77 -82.3413      78 -78.5561      79 -78.5561      80 -81.9893
      81 -81.9893      82 -81.5195      83 -81.5195      84 -77.6532      85 -77.6532
      86 -79.9186      87 -42.4988      88 -43.0520      89 -41.1731      90 -41.1731
      91 -42.8004      92 -42.8004      93 -42.7405      94 -42.7405      95 -44.2293
      96 -44.2293      97 -43.8735      98 -43.8735      99 -44.1188     100 -44.1188
     101 -42.3626     102 -42.3626     103 -42.8861     104 -42.8861     105 -41.5567
     106 -41.2751     107 -44.8908     108 -44.5735     109 -43.6692     110 -46.2539
     111 -44.3976     112 -45.8664     113 -42.5711     114 -42.5711     115 -41.6181
     116 -41.6181     117 -45.6566     118 -45.6566     119 -45.4455     120 -45.4455
     121 -45.1679     122 -45.1679     123 -44.4256     124 -44.4256     125 -41.8670
     126 -41.8670     127 -39.6431     128 -39.6431     129 -41.3764     130 -43.1482
 
 
 
 E-fermi :  -2.0335     XC(G=0):  -4.2259     alpha+bet : -3.1975

 Fermi energy:        -2.0335283573

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0839      2.00000
      2     -31.9481      2.00000
      3     -31.2015      2.00000
      4     -31.2014      2.00000
      5     -30.1006      2.00000
      6     -29.8563      2.00000
      7     -29.8555      2.00000
      8     -29.7931      2.00000
      9     -28.8641      2.00000
     10     -28.8591      2.00000
     11     -28.5826      2.00000
     12     -28.5772      2.00000
     13     -26.9989      2.00000
     14     -26.5755      2.00000
     15     -26.5706      2.00000
     16     -25.9819      2.00000
     17     -25.9808      2.00000
     18     -25.7461      2.00000
     19     -25.3275      2.00000
     20     -25.3173      2.00000
     21     -25.0455      2.00000
     22     -25.0404      2.00000
     23     -24.9443      2.00000
     24     -24.9430      2.00000
     25     -24.6320      2.00000
     26     -24.6271      2.00000
     27     -24.6022      2.00000
     28     -24.5725      2.00000
     29     -24.5711      2.00000
     30     -24.5463      2.00000
     31     -24.5453      2.00000
     32     -24.5254      2.00000
     33     -24.5097      2.00000
     34     -24.4759      2.00000
     35     -24.4731      2.00000
     36     -24.3658      2.00000
     37     -24.3262      2.00000
     38     -24.3225      2.00000
     39     -24.3052      2.00000
     40     -24.1445      2.00000
     41     -23.6977      2.00000
     42     -23.6942      2.00000
     43     -23.4137      2.00000
     44     -23.1840      2.00000
     45     -23.1814      2.00000
     46     -23.1427      2.00000
     47     -23.1422      2.00000
     48     -22.2844      2.00000
     49     -22.2819      2.00000
     50     -22.2261      2.00000
     51     -20.5351      2.00000
     52     -20.5347      2.00000
     53     -20.4965      2.00000
     54     -20.4922      2.00000
     55     -20.4304      2.00000
     56     -20.4294      2.00000
     57     -20.4231      2.00000
     58     -20.4205      2.00000
     59     -20.3310      2.00000
     60     -20.3309      2.00000
     61     -20.1360      2.00000
     62     -20.1348      2.00000
     63     -18.3817      2.00000
     64     -17.9386      2.00000
     65     -17.2251      2.00000
     66     -17.1429      2.00000
     67     -17.0782      2.00000
     68     -15.9865      2.00000
     69     -15.9671      2.00000
     70     -15.9089      2.00000
     71     -15.6202      2.00000
     72     -15.6029      2.00000
     73     -15.5109      2.00000
     74     -15.2870      2.00000
     75     -15.2785      2.00000
     76     -15.2777      2.00000
     77     -14.9964      2.00000
     78     -14.8185      2.00000
     79     -14.8051      2.00000
     80     -14.7769      2.00000
     81     -14.7351      2.00000
     82     -14.7214      2.00000
     83     -14.7192      2.00000
     84     -14.6478      2.00000
     85     -14.6286      2.00000
     86     -14.5429      2.00000
     87     -14.4914      2.00000
     88     -14.3734      2.00000
     89     -14.3041      2.00000
     90     -13.8897      2.00000
     91     -13.8806      2.00000
     92     -13.7023      2.00000
     93     -13.6783      2.00000
     94     -13.6107      2.00000
     95     -13.5773      2.00000
     96     -13.4283      2.00000
     97     -13.4193      2.00000
     98     -13.4102      2.00000
     99     -13.3987      2.00000
    100     -13.3573      2.00000
    101     -13.3553      2.00000
    102     -13.3371      2.00000
    103     -13.3091      2.00000
    104     -13.2636      2.00000
    105     -13.1264      2.00000
    106     -13.0523      2.00000
    107     -12.7949      2.00000
    108     -12.6350      2.00000
    109     -12.5611      2.00000
    110     -12.5053      2.00000
    111     -12.3885      2.00000
    112     -12.3437      2.00000
    113     -12.3050      2.00000
    114     -12.3009      2.00000
    115     -12.0912      2.00000
    116     -12.0746      2.00000
    117     -12.0409      2.00000
    118     -12.0090      2.00000
    119     -11.8112      2.00000
    120     -11.6526      2.00000
    121     -11.5985      2.00000
    122     -11.5363      2.00000
    123     -11.4882      2.00000
    124     -11.3667      2.00000
    125     -11.3465      2.00000
    126     -11.3014      2.00000
    127     -11.1813      2.00000
    128     -11.1644      2.00000
    129     -11.1131      2.00000
    130     -11.1037      2.00000
    131     -11.0853      2.00000
    132     -11.0812      2.00000
    133     -11.0208      2.00000
    134     -10.9799      2.00000
    135     -10.9401      2.00000
    136     -10.8222      2.00000
    137     -10.7944      2.00000
    138     -10.5723      2.00000
    139     -10.5691      2.00000
    140     -10.4321      2.00000
    141     -10.1539      2.00000
    142     -10.1431      2.00000
    143     -10.0365      2.00000
    144     -10.0194      2.00000
    145      -9.9978      2.00000
    146      -9.7599      2.00000
    147      -9.4993      2.00000
    148      -9.4989      2.00000
    149      -9.4118      2.00000
    150      -9.3982      2.00000
    151      -9.1777      2.00000
    152      -9.0940      2.00000
    153      -9.0774      2.00000
    154      -9.0289      2.00000
    155      -8.9712      2.00000
    156      -8.8791      2.00000
    157      -8.8720      2.00000
    158      -8.8178      2.00000
    159      -8.8080      2.00000
    160      -8.7310      2.00000
    161      -8.7269      2.00000
    162      -8.6696      2.00000
    163      -8.6514      2.00000
    164      -8.5306      2.00000
    165      -8.4766      2.00000
    166      -8.4638      2.00000
    167      -8.4418      2.00000
    168      -8.3748      2.00000
    169      -8.3462      2.00000
    170      -8.2791      2.00000
    171      -8.2650      2.00000
    172      -8.2529      2.00000
    173      -8.2308      2.00000
    174      -8.2016      2.00000
    175      -8.1890      2.00000
    176      -8.1468      2.00000
    177      -8.0185      2.00000
    178      -7.9902      2.00000
    179      -7.9857      2.00000
    180      -7.8930      2.00000
    181      -7.7994      2.00000
    182      -7.7566      2.00000
    183      -7.7476      2.00000
    184      -7.7443      2.00000
    185      -7.5908      2.00000
    186      -7.5727      2.00000
    187      -7.5715      2.00000
    188      -7.4389      2.00000
    189      -7.4382      2.00000
    190      -7.4285      2.00000
    191      -7.3271      2.00000
    192      -7.2515      2.00000
    193      -7.2493      2.00000
    194      -7.2259      2.00000
    195      -7.2209      2.00000
    196      -7.1969      2.00000
    197      -7.1726      2.00000
    198      -6.9914      2.00000
    199      -6.9085      2.00000
    200      -6.8747      2.00000
    201      -6.8683      2.00000
    202      -6.7924      2.00000
    203      -6.7473      2.00000
    204      -6.7152      2.00000
    205      -6.6677      2.00000
    206      -6.6206      2.00000
    207      -6.5767      2.00000
    208      -6.5365      2.00000
    209      -6.5358      2.00000
    210      -6.5013      2.00000
    211      -6.4631      2.00000
    212      -6.4018      2.00000
    213      -6.3217      2.00000
    214      -6.2849      2.00000
    215      -6.1925      2.00000
    216      -6.1675      2.00000
    217      -6.1501      2.00000
    218      -6.1072      2.00000
    219      -6.1005      2.00000
    220      -6.0624      2.00000
    221      -5.9633      2.00000
    222      -5.8138      2.00000
    223      -5.7583      2.00000
    224      -5.6316      2.00000
    225      -5.6191      2.00000
    226      -5.5892      2.00000
    227      -5.5657      2.00000
    228      -5.4804      2.00000
    229      -5.4174      2.00000
    230      -5.3980      2.00000
    231      -5.3322      2.00000
    232      -5.2665      2.00000
    233      -5.2353      2.00000
    234      -5.1839      2.00000
    235      -5.1830      2.00000
    236      -5.1120      2.00000
    237      -5.0070      2.00000
    238      -4.8786      2.00000
    239      -4.7265      2.00000
    240      -4.6314      2.00000
    241      -4.6013      2.00000
    242      -4.5717      2.00000
    243      -4.5188      2.00000
    244      -4.4655      2.00000
    245      -4.4592      2.00000
    246      -4.4345      2.00000
    247      -4.3824      2.00000
    248      -4.3284      2.00000
    249      -4.2271      2.00000
    250      -4.2163      2.00000
    251      -4.1676      2.00000
    252      -4.1606      2.00000
    253      -4.1065      2.00000
    254      -4.0939      2.00000
    255      -4.0606      2.00000
    256      -4.0362      2.00000
    257      -3.9939      2.00000
    258      -3.9681      2.00000
    259      -3.9481      2.00000
    260      -3.9048      2.00000
    261      -3.8674      2.00000
    262      -3.8593      2.00000
    263      -3.8405      2.00000
    264      -3.8169      2.00000
    265      -3.7303      2.00000
    266      -3.7204      2.00000
    267      -3.7095      2.00000
    268      -3.5817      2.00000
    269      -2.5266      2.00000
    270      -2.5162      2.00000
    271      -2.4157      2.00000
    272      -2.4139      2.00000
    273      -2.3954      2.00000
    274      -2.3810      2.00000
    275      -2.2738      2.00000
    276      -2.2239      2.00000
    277      -2.2206      2.00000
    278      -2.1471      1.99868
    279      -2.1173      1.98213
    280      -2.0401      1.14653
    281      -2.0150      0.59953
    282      -1.8896      0.00005
    283      -1.1018      0.00000
    284      -0.6797      0.00000
    285      -0.2793      0.00000
    286      -0.2365      0.00000
    287      -0.0502      0.00000
    288       0.0673      0.00000
    289       0.1809      0.00000
    290       0.5380      0.00000
    291       0.6137      0.00000
    292       0.7474      0.00000
    293       0.7686      0.00000
    294       1.1421      0.00000
    295       1.3292      0.00000
    296       1.3662      0.00000
    297       1.3791      0.00000
    298       1.4557      0.00000
    299       1.6011      0.00000
    300       1.6675      0.00000
    301       1.6860      0.00000
    302       1.7382      0.00000
    303       1.8110      0.00000
    304       1.8760      0.00000
    305       1.9950      0.00000
    306       1.9991      0.00000
    307       2.0675      0.00000
    308       2.1122      0.00000
    309       2.1878      0.00000
    310       2.2607      0.00000
    311       2.3256      0.00000
    312       2.4149      0.00000
    313       2.4915      0.00000
    314       2.4988      0.00000
    315       2.5540      0.00000
    316       2.5627      0.00000
    317       2.5832      0.00000
    318       2.6431      0.00000
    319       2.6686      0.00000
    320       2.6836      0.00000
    321       2.7357      0.00000
    322       2.8112      0.00000
    323       2.8234      0.00000
    324       2.8668      0.00000
    325       2.8830      0.00000
    326       2.9316      0.00000
    327       3.0131      0.00000
    328       3.0250      0.00000
    329       3.0547      0.00000
    330       3.0952      0.00000
    331       3.1396      0.00000
    332       3.1539      0.00000
    333       3.1631      0.00000
    334       3.2108      0.00000
    335       3.2870      0.00000
    336       3.3106      0.00000
    337       3.3183      0.00000
    338       3.3359      0.00000
    339       3.3802      0.00000
    340       3.4920      0.00000
    341       3.5213      0.00000
    342       3.5648      0.00000
    343       3.5862      0.00000
    344       3.6580      0.00000
    345       3.6885      0.00000
    346       3.7061      0.00000
    347       3.7270      0.00000
    348       3.7784      0.00000
    349       3.8624      0.00000
    350       3.9064      0.00000
    351       3.9362      0.00000
    352       4.0348      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0839      2.00000
      2     -31.9481      2.00000
      3     -31.2015      2.00000
      4     -31.2014      2.00000
      5     -30.1006      2.00000
      6     -29.8563      2.00000
      7     -29.8555      2.00000
      8     -29.7931      2.00000
      9     -28.8640      2.00000
     10     -28.8590      2.00000
     11     -28.5827      2.00000
     12     -28.5773      2.00000
     13     -26.9989      2.00000
     14     -26.5755      2.00000
     15     -26.5706      2.00000
     16     -25.9819      2.00000
     17     -25.9808      2.00000
     18     -25.7461      2.00000
     19     -25.3277      2.00000
     20     -25.3176      2.00000
     21     -25.0452      2.00000
     22     -25.0401      2.00000
     23     -24.9452      2.00000
     24     -24.9442      2.00000
     25     -24.6322      2.00000
     26     -24.6272      2.00000
     27     -24.5972      2.00000
     28     -24.5629      2.00000
     29     -24.5616      2.00000
     30     -24.5550      2.00000
     31     -24.5450      2.00000
     32     -24.5335      2.00000
     33     -24.5112      2.00000
     34     -24.4757      2.00000
     35     -24.4728      2.00000
     36     -24.3669      2.00000
     37     -24.3278      2.00000
     38     -24.3234      2.00000
     39     -24.3054      2.00000
     40     -24.1445      2.00000
     41     -23.6977      2.00000
     42     -23.6942      2.00000
     43     -23.4137      2.00000
     44     -23.1842      2.00000
     45     -23.1815      2.00000
     46     -23.1429      2.00000
     47     -23.1423      2.00000
     48     -22.2839      2.00000
     49     -22.2814      2.00000
     50     -22.2261      2.00000
     51     -20.5348      2.00000
     52     -20.5345      2.00000
     53     -20.4971      2.00000
     54     -20.4928      2.00000
     55     -20.4305      2.00000
     56     -20.4290      2.00000
     57     -20.4238      2.00000
     58     -20.4208      2.00000
     59     -20.3309      2.00000
     60     -20.3308      2.00000
     61     -20.1357      2.00000
     62     -20.1345      2.00000
     63     -18.3815      2.00000
     64     -17.9385      2.00000
     65     -17.2254      2.00000
     66     -17.1433      2.00000
     67     -17.0779      2.00000
     68     -15.9864      2.00000
     69     -15.9669      2.00000
     70     -15.9088      2.00000
     71     -15.6211      2.00000
     72     -15.6023      2.00000
     73     -15.5106      2.00000
     74     -15.2869      2.00000
     75     -15.2787      2.00000
     76     -15.2776      2.00000
     77     -14.9937      2.00000
     78     -14.8045      2.00000
     79     -14.8039      2.00000
     80     -14.7876      2.00000
     81     -14.7384      2.00000
     82     -14.7208      2.00000
     83     -14.7200      2.00000
     84     -14.6517      2.00000
     85     -14.6320      2.00000
     86     -14.5378      2.00000
     87     -14.4874      2.00000
     88     -14.3765      2.00000
     89     -14.3092      2.00000
     90     -13.8918      2.00000
     91     -13.8828      2.00000
     92     -13.7034      2.00000
     93     -13.6782      2.00000
     94     -13.6109      2.00000
     95     -13.5773      2.00000
     96     -13.4288      2.00000
     97     -13.4190      2.00000
     98     -13.4078      2.00000
     99     -13.4041      2.00000
    100     -13.3571      2.00000
    101     -13.3559      2.00000
    102     -13.3393      2.00000
    103     -13.3014      2.00000
    104     -13.2662      2.00000
    105     -13.1121      2.00000
    106     -13.0313      2.00000
    107     -12.7931      2.00000
    108     -12.6530      2.00000
    109     -12.5760      2.00000
    110     -12.5068      2.00000
    111     -12.4083      2.00000
    112     -12.3792      2.00000
    113     -12.2397      2.00000
    114     -12.1958      2.00000
    115     -12.1747      2.00000
    116     -12.1169      2.00000
    117     -12.0429      2.00000
    118     -12.0065      2.00000
    119     -11.8050      2.00000
    120     -11.6533      2.00000
    121     -11.5962      2.00000
    122     -11.5552      2.00000
    123     -11.5002      2.00000
    124     -11.3742      2.00000
    125     -11.3378      2.00000
    126     -11.2991      2.00000
    127     -11.1742      2.00000
    128     -11.1495      2.00000
    129     -11.1042      2.00000
    130     -11.0913      2.00000
    131     -11.0706      2.00000
    132     -11.0647      2.00000
    133     -11.0249      2.00000
    134     -10.9940      2.00000
    135     -10.9461      2.00000
    136     -10.8371      2.00000
    137     -10.8094      2.00000
    138     -10.5810      2.00000
    139     -10.5706      2.00000
    140     -10.4304      2.00000
    141     -10.1573      2.00000
    142     -10.1459      2.00000
    143     -10.0345      2.00000
    144     -10.0205      2.00000
    145      -9.9994      2.00000
    146      -9.7413      2.00000
    147      -9.5064      2.00000
    148      -9.5011      2.00000
    149      -9.3502      2.00000
    150      -9.3349      2.00000
    151      -9.1682      2.00000
    152      -9.0844      2.00000
    153      -9.0691      2.00000
    154      -9.0546      2.00000
    155      -9.0434      2.00000
    156      -8.9239      2.00000
    157      -8.9143      2.00000
    158      -8.7820      2.00000
    159      -8.7737      2.00000
    160      -8.7511      2.00000
    161      -8.7385      2.00000
    162      -8.6562      2.00000
    163      -8.6337      2.00000
    164      -8.5837      2.00000
    165      -8.5157      2.00000
    166      -8.4123      2.00000
    167      -8.3999      2.00000
    168      -8.3951      2.00000
    169      -8.3334      2.00000
    170      -8.2974      2.00000
    171      -8.2940      2.00000
    172      -8.2655      2.00000
    173      -8.2277      2.00000
    174      -8.1773      2.00000
    175      -8.1766      2.00000
    176      -8.1273      2.00000
    177      -8.0118      2.00000
    178      -7.9829      2.00000
    179      -7.9801      2.00000
    180      -7.8918      2.00000
    181      -7.8015      2.00000
    182      -7.7636      2.00000
    183      -7.7101      2.00000
    184      -7.7022      2.00000
    185      -7.6424      2.00000
    186      -7.5877      2.00000
    187      -7.5468      2.00000
    188      -7.4502      2.00000
    189      -7.4470      2.00000
    190      -7.4341      2.00000
    191      -7.3248      2.00000
    192      -7.2582      2.00000
    193      -7.2551      2.00000
    194      -7.2337      2.00000
    195      -7.2289      2.00000
    196      -7.1807      2.00000
    197      -7.1584      2.00000
    198      -7.0080      2.00000
    199      -6.9016      2.00000
    200      -6.8766      2.00000
    201      -6.8736      2.00000
    202      -6.8104      2.00000
    203      -6.7693      2.00000
    204      -6.7416      2.00000
    205      -6.6394      2.00000
    206      -6.6306      2.00000
    207      -6.5604      2.00000
    208      -6.5572      2.00000
    209      -6.5370      2.00000
    210      -6.4522      2.00000
    211      -6.4447      2.00000
    212      -6.4000      2.00000
    213      -6.3402      2.00000
    214      -6.3066      2.00000
    215      -6.2142      2.00000
    216      -6.2071      2.00000
    217      -6.1762      2.00000
    218      -6.0900      2.00000
    219      -6.0573      2.00000
    220      -6.0174      2.00000
    221      -5.9637      2.00000
    222      -5.8177      2.00000
    223      -5.7542      2.00000
    224      -5.6565      2.00000
    225      -5.6436      2.00000
    226      -5.5775      2.00000
    227      -5.5269      2.00000
    228      -5.4492      2.00000
    229      -5.4152      2.00000
    230      -5.3892      2.00000
    231      -5.3361      2.00000
    232      -5.2722      2.00000
    233      -5.2350      2.00000
    234      -5.1895      2.00000
    235      -5.1881      2.00000
    236      -5.1290      2.00000
    237      -5.0177      2.00000
    238      -4.8792      2.00000
    239      -4.7220      2.00000
    240      -4.6264      2.00000
    241      -4.5876      2.00000
    242      -4.5803      2.00000
    243      -4.5277      2.00000
    244      -4.4831      2.00000
    245      -4.4791      2.00000
    246      -4.4373      2.00000
    247      -4.3910      2.00000
    248      -4.3519      2.00000
    249      -4.2333      2.00000
    250      -4.1991      2.00000
    251      -4.1536      2.00000
    252      -4.1313      2.00000
    253      -4.1189      2.00000
    254      -4.0932      2.00000
    255      -4.0681      2.00000
    256      -4.0401      2.00000
    257      -3.9972      2.00000
    258      -3.9878      2.00000
    259      -3.9313      2.00000
    260      -3.9294      2.00000
    261      -3.8848      2.00000
    262      -3.8734      2.00000
    263      -3.8414      2.00000
    264      -3.8170      2.00000
    265      -3.7279      2.00000
    266      -3.7180      2.00000
    267      -3.7127      2.00000
    268      -3.5812      2.00000
    269      -2.5263      2.00000
    270      -2.5163      2.00000
    271      -2.4024      2.00000
    272      -2.3910      2.00000
    273      -2.3820      2.00000
    274      -2.3797      2.00000
    275      -2.2744      2.00000
    276      -2.2223      2.00000
    277      -2.1116      1.97280
    278      -2.0823      1.83250
    279      -2.0797      1.80835
    280      -2.0532      1.42136
    281      -2.0442      1.23808
    282      -1.6840      0.00000
    283      -1.3699      0.00000
    284      -0.7831      0.00000
    285      -0.7349      0.00000
    286      -0.6959      0.00000
    287       0.3387      0.00000
    288       0.3741      0.00000
    289       0.6200      0.00000
    290       0.6613      0.00000
    291       0.7530      0.00000
    292       0.8883      0.00000
    293       0.9257      0.00000
    294       1.0679      0.00000
    295       1.1101      0.00000
    296       1.1320      0.00000
    297       1.3023      0.00000
    298       1.4725      0.00000
    299       1.6111      0.00000
    300       1.6736      0.00000
    301       1.7533      0.00000
    302       1.9136      0.00000
    303       1.9244      0.00000
    304       1.9687      0.00000
    305       1.9806      0.00000
    306       2.0820      0.00000
    307       2.0879      0.00000
    308       2.1355      0.00000
    309       2.1727      0.00000
    310       2.2585      0.00000
    311       2.3820      0.00000
    312       2.3925      0.00000
    313       2.4250      0.00000
    314       2.4861      0.00000
    315       2.5144      0.00000
    316       2.5308      0.00000
    317       2.5992      0.00000
    318       2.6343      0.00000
    319       2.6418      0.00000
    320       2.6936      0.00000
    321       2.7280      0.00000
    322       2.7473      0.00000
    323       2.7813      0.00000
    324       2.7881      0.00000
    325       2.8729      0.00000
    326       2.8749      0.00000
    327       2.8986      0.00000
    328       2.9443      0.00000
    329       3.0264      0.00000
    330       3.0729      0.00000
    331       3.1015      0.00000
    332       3.1322      0.00000
    333       3.1425      0.00000
    334       3.2913      0.00000
    335       3.2936      0.00000
    336       3.3131      0.00000
    337       3.3397      0.00000
    338       3.4035      0.00000
    339       3.4326      0.00000
    340       3.4827      0.00000
    341       3.5084      0.00000
    342       3.5650      0.00000
    343       3.5768      0.00000
    344       3.6424      0.00000
    345       3.6720      0.00000
    346       3.7238      0.00000
    347       3.7317      0.00000
    348       3.7632      0.00000
    349       3.8114      0.00000
    350       3.8476      0.00000
    351       3.8544      0.00000
    352       3.9011      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.671  -0.226   0.000  -0.004   0.001   0.000  -0.004   0.001
 -0.226  -1.910   0.000  -0.006   0.003   0.000  -0.006   0.003
  0.000   0.000 -17.192   0.000   0.000 -16.930   0.000   0.000
 -0.004  -0.006   0.000 -17.204  -0.005   0.000 -16.942  -0.005
  0.001   0.003   0.000  -0.005 -17.209   0.000  -0.005 -16.946
  0.000   0.000 -16.930   0.000   0.000 -16.665   0.000   0.000
 -0.004  -0.006   0.000 -16.942  -0.005   0.000 -16.676  -0.005
  0.001   0.003   0.000  -0.005 -16.946   0.000  -0.005 -16.680
  0.000   0.000   0.002  -0.000   0.000   0.002  -0.000   0.000
  0.000   0.000  -0.005   0.000  -0.000  -0.005   0.000  -0.000
 -0.002  -0.000  -0.000  -0.007  -0.001  -0.000  -0.006  -0.001
 -0.004  -0.001  -0.000   0.002  -0.005  -0.000   0.002  -0.005
 -0.007  -0.001  -0.000   0.000   0.002  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.003   0.000  -0.091   0.045   0.000   0.092  -0.046   0.000   0.000   0.001   0.003   0.005
 -0.003   0.246   0.000   0.211  -0.149   0.000  -0.157   0.120   0.000   0.000  -0.004  -0.018  -0.020
  0.000   0.000   4.313   0.000   0.000  -2.210   0.000   0.000  -0.065   0.092   0.000   0.000   0.000
 -0.091   0.211   0.000   3.256  -0.632   0.000  -1.305   0.560   0.000   0.000   0.039  -0.033  -0.052
  0.045  -0.149   0.000  -0.632   2.765   0.000   0.559  -0.868   0.000   0.000   0.011  -0.009   0.017
  0.000   0.000  -2.210   0.000   0.000   2.123   0.000   0.000   0.055  -0.074   0.000   0.000   0.000
  0.092  -0.157   0.000  -1.305   0.559   0.000   1.363  -0.489   0.000   0.000  -0.023   0.026   0.046
 -0.046   0.120   0.000   0.560  -0.868   0.000  -0.489   0.980   0.000   0.000  -0.008   0.015  -0.019
  0.000   0.000  -0.065   0.000   0.000   0.055   0.000   0.000   0.008  -0.004   0.000   0.000   0.000
  0.000   0.000   0.092   0.000   0.000  -0.074   0.000   0.000  -0.004   0.014   0.000   0.000   0.000
  0.001  -0.004   0.000   0.039   0.011   0.000  -0.023  -0.008   0.000   0.000   0.002  -0.001   0.000
  0.003  -0.018   0.000  -0.033  -0.009   0.000   0.026   0.015   0.000   0.000  -0.001   0.005   0.001
  0.005  -0.020   0.000  -0.052   0.017   0.000   0.046  -0.019   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194729
  Edisp (eV):   -8.75628

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   99486.62273 98239.99832************     0.00000     0.00000    42.31807
  Hartree108537.97285107843.64887-96635.97274    -0.00000    -0.00000   157.82251
  E(xc)   -2501.16825 -2504.34701 -2502.42221     0.00000    -0.00000     0.81703
  Local  ************************199086.48035     0.00000     0.00000  -199.87778
  n-local  -662.34781  -672.02662  -676.92027     0.00000     0.00000   -12.46268
  augment   147.10183   160.20000   160.42316    -0.00000    -0.00000    -0.66753
  Kinetic 10096.70599 10308.44068 10270.43103    -0.00000    -0.00000    11.84810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.88163    -9.14990    -7.02218    -0.00000    -0.00000    -0.02681
  -------------------------------------------------------------------------------------
  Total       1.02173     7.99797    -4.71893     0.00000     0.00000    -0.22910
  in kB       0.44429     3.47786    -2.05199     0.00000     0.00000    -0.09962
  external pressure =        0.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
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   -.613E+02 0.224E+02 -.147E+02   0.675E+02 -.236E+02 0.206E+02   -.593E+01 0.105E+01 -.590E+01   -.152E-02 -.884E-03 -.296E-01
   -.613E+02 -.224E+02 -.147E+02   0.675E+02 0.236E+02 0.206E+02   -.593E+01 -.105E+01 -.590E+01   -.152E-02 0.884E-03 -.296E-01
   0.428E+01 0.689E+02 0.120E+03   -.512E+01 -.755E+02 -.125E+03   0.915E+00 0.638E+01 0.416E+01   -.301E-02 0.400E-02 -.248E-01
   0.428E+01 -.689E+02 0.120E+03   -.512E+01 0.755E+02 -.125E+03   0.915E+00 -.638E+01 0.416E+01   -.301E-02 -.400E-02 -.248E-01
   0.745E+02 0.505E+01 -.187E+03   -.814E+02 -.610E+01 0.191E+03   0.703E+01 0.982E+00 -.419E+01   0.172E-02 0.120E-01 0.145E-02
   0.745E+02 -.505E+01 -.187E+03   -.814E+02 0.610E+01 0.191E+03   0.703E+01 -.982E+00 -.419E+01   0.172E-02 -.120E-01 0.145E-02
   -.284E+02 -.625E+02 -.169E+03   0.319E+02 0.698E+02 0.171E+03   -.352E+01 -.710E+01 -.203E+01   0.259E-02 0.943E-02 -.172E-02
   -.284E+02 0.625E+02 -.169E+03   0.319E+02 -.698E+02 0.171E+03   -.352E+01 0.710E+01 -.203E+01   0.259E-02 -.943E-02 -.172E-02
   0.761E+02 0.214E+02 -.172E+03   -.835E+02 -.233E+02 0.175E+03   0.745E+01 0.175E+01 -.300E+01   -.298E-01 0.201E-01 0.469E-02
   0.761E+02 -.214E+02 -.172E+03   -.835E+02 0.233E+02 0.175E+03   0.745E+01 -.175E+01 -.300E+01   -.298E-01 -.201E-01 0.469E-02
   -.465E+02 0.576E+02 -.166E+03   0.513E+02 -.632E+02 0.168E+03   -.478E+01 0.533E+01 -.194E+01   -.138E-01 0.309E-01 0.440E-02
   -.465E+02 -.576E+02 -.166E+03   0.513E+02 0.632E+02 0.168E+03   -.478E+01 -.533E+01 -.194E+01   -.138E-01 -.309E-01 0.440E-02
   -.303E+02 0.899E+02 0.727E+02   0.334E+02 -.979E+02 -.730E+02   -.300E+01 0.784E+01 0.199E+00   0.806E-03 0.385E-02 -.266E-01
   -.303E+02 -.899E+02 0.727E+02   0.334E+02 0.979E+02 -.730E+02   -.300E+01 -.784E+01 0.199E+00   0.806E-03 -.385E-02 -.266E-01
   0.615E+01 0.972E+01 0.116E+03   -.856E+01 -.928E+01 -.120E+03   0.235E+01 -.446E+00 0.386E+01   0.205E-02 0.352E-02 -.298E-01
   0.615E+01 -.972E+01 0.116E+03   -.856E+01 0.928E+01 -.120E+03   0.235E+01 0.446E+00 0.386E+01   0.205E-02 -.352E-02 -.298E-01
   0.112E+02 0.269E-12 -.459E+01   -.125E+02 0.216E-14 0.679E+01   0.151E+01 0.000E+00 -.220E+01   0.325E-02 0.541E-13 -.280E-01
   0.788E+02 0.274E-12 -.413E+02   -.866E+02 -.494E-14 0.407E+02   0.796E+01 0.000E+00 0.648E+00   0.171E-02 0.452E-13 -.229E-01
 -----------------------------------------------------------------------------------------------
   -.528E+01 0.427E-10 -.342E+03   0.284E-13 0.356E-12 0.874E-12   0.519E+01 0.000E+00 0.354E+03   0.893E-01 0.227E-11 -.129E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.65872      8.02780      1.64613        -0.103042      0.000000     -0.013617
      4.97856      8.02780      5.44554        -0.044731      0.000000     -0.013813
      5.33104     12.97834      4.43635         0.090563     -0.064391      0.009985
      5.33104      3.07726      4.43635         0.090563      0.064391      0.009985
      0.48833      0.00000      5.24174         0.047835      0.000000     -0.050841
      3.56265      0.00000      1.72702        -0.216306      0.000000     -0.075004
      2.70441      5.26128      2.04622         0.034851      0.080089      0.004535
      2.70441     10.79432      2.04622         0.034851     -0.080089      0.004535
      9.09407     11.82096      3.37816         0.016220     -0.006635     -0.054798
      9.09407      4.23464      3.37816         0.016220      0.006635     -0.054798
      1.06036     11.70090      8.52739         0.186737      0.064735      0.142252
      1.06036      4.35470      8.52739         0.186737     -0.064735      0.142252
      8.17966      0.00000      8.85227         0.062814      0.000000      0.155296
      3.26357      8.02780      8.95707        -0.304619      0.000000      0.174167
      6.01535     12.48148      8.32174        -0.117369     -0.197232      0.123340
      6.01535      3.57412      8.32174        -0.117369      0.197232      0.123340
      8.54625     13.37808      7.07497        -0.878760     -0.229715      1.125691
      8.54625      2.67752      7.07497        -0.878760      0.229715      1.125691
      3.72601     10.80406      7.30316        -0.036558      0.103914      0.082449
      3.72601      5.25154      7.30316        -0.036558     -0.103914      0.082449
      9.31520      5.29730      0.71138        -0.060405      0.273875     -0.229021
      9.31520     10.75830      0.71138        -0.060405     -0.273875     -0.229021
      4.71883      2.91948      0.96433         0.080943      0.339179     -0.255044
      4.71883     13.13612      0.96433         0.080943     -0.339179     -0.255044
      1.77140      8.02780      5.21807         0.009778      0.000000     -0.013973
      8.00621      8.02780      8.20558        -0.222458      0.000000      0.088496
      2.79796     14.09606      6.21962         0.025217      0.055637      0.042701
      2.79796      1.95954      6.21962         0.025217     -0.055637      0.042701
      6.81179      0.00000      4.21713        -0.180492      0.000000      0.205700
      0.46717      0.00000      2.32873        -0.083209      0.000000      0.056982
      5.65120      6.10786      3.30101         0.024356      0.004287     -0.050543
      5.65120      9.94774      3.30101         0.024356     -0.004287     -0.050543
      4.14086     11.92132      8.24698         0.000332     -0.190030     -0.197499
      4.14086      4.13428      8.24698         0.000332      0.190030     -0.197499
      8.85155     12.11928      7.87865         0.216672      0.295959     -0.206235
      8.85155      3.93632      7.87865         0.216672     -0.295959     -0.206235
      7.04169     13.44294      6.99100         0.218936      0.020054     -0.066863
      7.04169      2.61266      6.99100         0.218936     -0.020054     -0.066863
      8.94574     14.53579      7.99190         0.223060     -0.110454     -0.164317
      8.94574      1.51981      7.99190         0.223060      0.110454     -0.164317
      4.14457      9.51101      7.96202         0.033184     -0.069435      0.087058
      4.14457      6.54459      7.96202         0.033184      0.069435      0.087058
      2.22924     10.81614      7.25867         0.020938      0.156296      0.055028
      2.22924      5.23946      7.25867         0.020938     -0.156296      0.055028
      9.22648     13.46184      5.83074         0.135357     -0.002398     -0.552582
      9.22648      2.59376      5.83074         0.135357      0.002398     -0.552582
      4.34550     10.90071      5.99919        -0.189463      0.137853      0.329345
      4.34550      5.15489      5.99919        -0.189463     -0.137853      0.329345
      1.41212      8.02780      8.12776         0.248680      0.000000      0.158881
      7.78200     10.99937      4.97079        -0.083753     -0.122951     -0.188036
      7.78200      5.05623      4.97079        -0.083753      0.122951     -0.188036
      1.80156     13.58084      8.92394         0.088731     -0.104767     -0.264707
      1.80156      2.47476      8.92394         0.088731      0.104767     -0.264707
      6.56746     10.63820      8.79222         0.216858     -0.371569     -0.063910
      6.56746      5.41740      8.79222         0.216858      0.371569     -0.063910
      0.94978     10.93793      4.69863         0.195643      0.156469      0.178363
      0.94978      5.11767      4.69863         0.195643     -0.156469      0.178363
      3.00773      8.02780      2.26422         0.421179      0.000000     -0.214381
      4.30959      4.18749      0.33744        -0.034282      0.075802      0.069012
      4.30959     11.86811      0.33744        -0.034282     -0.075802      0.069012
      8.94117      3.86328      0.82231         0.149140      0.183081      0.207483
      8.94117     12.19232      0.82231         0.149140     -0.183081      0.207483
      1.04751      5.44084      0.07840        -0.573081      0.028079      0.328741
      1.04751     10.61476      0.07840        -0.573081     -0.028079      0.328741
      8.29791      6.11137      0.01871         0.345170     -0.349005      0.228258
      8.29791      9.94423      0.01871         0.345170      0.349005      0.228258
      4.39213      1.78236      0.09545        -0.081138     -0.195446     -0.047509
      4.39213     14.27324      0.09545        -0.081138      0.195446     -0.047509
      6.20823      2.95614      1.15253         0.029649     -0.131150      0.193498
      6.20823     13.09946      1.15253         0.029649      0.131150      0.193498
      9.39998      5.80375      2.22010         0.063486     -0.197207     -0.558977
      9.39998     10.25185      2.22010         0.063486      0.197207     -0.558977
      4.02626      2.75652      2.31754         0.190306     -0.116760     -0.188787
      4.02626     13.29908      2.31754         0.190306      0.116760     -0.188787
      5.06351      8.02780     10.08876         0.037341      0.000000      0.155420
      6.39510      0.00000      9.32546        -0.070085      0.000000      0.316598
      0.08414      0.00000     10.35027         0.294041      0.000000     -0.944286
      1.02579      2.85506      3.24936        -0.266232      0.292613     -0.053061
      1.02579     13.20054      3.24936        -0.266232     -0.292613     -0.053061
      5.89112     13.27135     10.21066        -0.080811     -0.036841      0.068945
      5.89112      2.78425     10.21066        -0.080811      0.036841      0.068945
      0.79919     10.64933     10.24466         0.018576      0.366640     -0.235965
      0.79919      5.40627     10.24466         0.018576     -0.366640     -0.235965
      7.64810      2.86180      3.14796         0.060093      0.075630      0.037688
      7.64810     13.19380      3.14796         0.060093     -0.075630      0.037688
      5.26485      0.00000      6.56458        -0.279632      0.000000      0.116645
      1.49750      8.02780      7.11616        -0.079711      0.000000     -0.098231
      0.43132      8.02780      8.31236         0.245876      0.000000      0.062812
      7.03168     10.50870      4.45277         0.213006      0.141711      0.094963
      7.03168      5.54690      4.45277         0.213006     -0.141711      0.094963
      8.30397     10.32854      5.44598        -0.047633     -0.004274     -0.122009
      8.30397      5.72706      5.44598        -0.047633      0.004274     -0.122009
      2.32796     13.80472      8.04475        -0.164593     -0.117794      0.166589
      2.32796      2.25088      8.04475        -0.164593      0.117794      0.166589
      1.00179     14.14525      8.81322        -0.116726     -0.013859     -0.083533
      1.00179      1.91035      8.81322        -0.116726      0.013859     -0.083533
      7.31197     10.07411      8.43667        -0.316866      0.137369      0.169078
      7.31197      5.98149      8.43667        -0.316866     -0.137369      0.169078
      5.77433     10.04207      8.75588         0.107401      0.091460     -0.067836
      5.77433      6.01353      8.75588         0.107401     -0.091460     -0.067836
      1.09176      9.96329      4.75273         0.064194     -0.188318     -0.093591
      1.09176      6.09231      4.75273         0.064194      0.188318     -0.093591
      1.54763     11.30506      5.37914        -0.173099      0.001028     -0.093568
      1.54763      4.75054      5.37914        -0.173099     -0.001028     -0.093568
      2.73078      8.02780      3.19701        -0.131488      0.000000      0.244992
      3.99042      8.02780      2.29981        -0.219893      0.000000      0.008781
      5.10998      8.02780     11.06098        -0.026550      0.000000      0.037345
      5.98265      8.02780      9.73172         0.140992      0.000000     -0.037929
      5.54660      0.00000      7.50194         0.192379      0.000000      0.091151
      0.06710      0.00000     11.30705        -0.178405      0.000000      0.936139
      5.49613      0.00000      9.67123        -0.008007      0.000000     -0.005449
      1.03974      0.00000     10.10833        -0.296807      0.000000     -0.020060
      1.70545      2.71504      3.92822         0.139947     -0.106275     -0.023885
      1.70545     13.34056      3.92822         0.139947      0.106275     -0.023885
      0.92152      2.01238      2.73510         0.042106     -0.181900     -0.062841
      0.92152     14.04322      2.73510         0.042106      0.181900     -0.062841
      5.05699     13.17706     10.71505         0.154238     -0.070384     -0.134648
      5.05699      2.87854     10.71505         0.154238      0.070384     -0.134648
      6.29529     14.12679     10.46848        -0.083369      0.191510     -0.259377
      6.29529      1.92881     10.46848        -0.083369     -0.191510     -0.259377
      9.51900     10.42754     10.60313        -0.007170     -0.126401      0.023318
      9.51900      5.62806     10.60313        -0.007170      0.126401      0.023318
      1.42986      9.92067     10.50631         0.032328     -0.249829      0.012412
      1.42986      6.13493     10.50631         0.032328      0.249829      0.012412
      7.99600      1.95602      3.12104         0.123695     -0.137455     -0.111382
      7.99600     14.09958      3.12104         0.123695      0.137455     -0.111382
      7.06238      2.93604      2.25216        -0.043005      0.033258      0.016452
      7.06238     13.11956      2.25216        -0.043005     -0.033258      0.016452
      6.03072      0.00000      5.37661         0.236770      0.000000     -0.017607
      4.27861      0.00000      6.50896         0.132509      0.000000     -0.037536
 -----------------------------------------------------------------------------------
    total drift:                                0.002545      0.000000      0.002763


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -663.7922433078 eV

  energy  without entropy=     -663.7269034867  energy(sigma->0) =     -663.75957340
 
 d Force = 0.3960933E-01[-0.410E-02, 0.833E-01]  d Energy = 0.4026046E-01-0.651E-03
 d Force = 0.4288781E+03[ 0.430E+03, 0.428E+03]  d Ewald  = 0.4288835E+03-0.543E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1154321E-01  (-0.5637095E+01)
 number of electron     559.9999959 magnetization 
 augmentation part       34.5089557 magnetization 

  free energy =  -0.655024938160E+03  energy without entropy=  -0.654959492376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2166711E+00  (-0.2386685E+00)
 number of electron     559.9999957 magnetization 
 augmentation part       34.4945314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2466
  0.2466

  free energy =  -0.655241609255E+03  energy without entropy=  -0.655178851263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.3298103E-01  (-0.2044061E+00)
 number of electron     559.9999961 magnetization 
 augmentation part       34.5955079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4356
  0.7432  0.1280

  free energy =  -0.655208628230E+03  energy without entropy=  -0.655151934936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.4343591E-01  (-0.4775448E-01)
 number of electron     559.9999958 magnetization 
 augmentation part       34.4286619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3907
  0.8082  0.2234  0.1404

  free energy =  -0.655165192315E+03  energy without entropy=  -0.655106570730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.6469551E-02  (-0.4008214E-01)
 number of electron     559.9999960 magnetization 
 augmentation part       34.6024725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5846
  1.0455  1.0455  0.1237  0.1237

  free energy =  -0.655158722765E+03  energy without entropy=  -0.655107550805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.9717529E-02  (-0.1156001E-01)
 number of electron     559.9999958 magnetization 
 augmentation part       34.4612512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  1.5729  1.0896  0.5853  0.1215  0.1215

  free energy =  -0.655149005235E+03  energy without entropy=  -0.655083724963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1067039E-02  (-0.7367632E-02)
 number of electron     559.9999959 magnetization 
 augmentation part       34.4789007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.0922  0.9503  0.6686  0.6686  0.1220  0.1220

  free energy =  -0.655147938196E+03  energy without entropy=  -0.655082727306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2744373E-02  (-0.8824174E-02)
 number of electron     559.9999959 magnetization 
 augmentation part       34.5099460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  2.3327  0.9204  0.9204  0.6117  0.6117  0.1220  0.1220

  free energy =  -0.655145193823E+03  energy without entropy=  -0.655080166182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.6120313E-03  (-0.3378825E-02)
 number of electron     559.9999959 magnetization 
 augmentation part       34.5133473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8550
  2.4169  1.1330  1.1330  0.7863  0.6108  0.5158  0.1220  0.1220

  free energy =  -0.655144581792E+03  energy without entropy=  -0.655079303733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.3872096E-03  (-0.5945245E-03)
 number of electron     559.9999959 magnetization 
 augmentation part       34.5133473 magnetization 

  free energy =  -0.655144194582E+03  energy without entropy=  -0.655078637592E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0484       2 -39.2101       3 -38.4639       4 -38.4639       5 -39.3415
       6 -37.3490       7 -37.1011       8 -37.1011       9 -42.2119      10 -42.2119
      11 -45.2192      12 -45.2192      13 -45.1963      14 -44.7147      15 -45.2622
      16 -45.2622      17-100.4862      18-100.4862      19-100.1815      20-100.1815
      21 -96.1698      22 -96.1698      23 -96.1569      24 -96.1569      25 -97.5769
      26 -98.4367      27 -97.4758      28 -97.4758      29 -98.3996      30 -96.1019
      31 -96.1038      32 -96.1038      33 -79.8814      34 -79.8814      35 -80.2007
      36 -80.2007      37 -80.1821      38 -80.1821      39 -80.3709      40 -80.3709
      41 -79.9529      42 -79.9529      43 -80.0310      44 -80.0310      45 -79.7204
      46 -79.7204      47 -79.3574      48 -79.3574      49 -79.6688      50 -78.6239
      51 -78.6239      52 -80.4394      53 -80.4394      54 -80.7301      55 -80.7301
      56 -78.9687      57 -78.9687      58 -77.4602      59 -75.8088      60 -75.8088
      61 -76.0137      62 -76.0137      63 -75.9364      64 -75.9364      65 -75.8945
      66 -75.8945      67 -75.7940      68 -75.7940      69 -76.2352      70 -76.2352
      71 -76.1115      72 -76.1115      73 -75.9868      74 -75.9868      75 -81.1355
      76 -79.4920      77 -82.3427      78 -78.5467      79 -78.5467      80 -81.9740
      81 -81.9740      82 -81.5184      83 -81.5184      84 -77.6635      85 -77.6635
      86 -79.8924      87 -42.4969      88 -43.0378      89 -41.1949      90 -41.1949
      91 -42.8076      92 -42.8076      93 -42.7619      94 -42.7619      95 -44.2419
      96 -44.2419      97 -43.8840      98 -43.8840      99 -44.1198     100 -44.1198
     101 -42.3332     102 -42.3332     103 -42.8896     104 -42.8896     105 -41.5224
     106 -41.3004     107 -44.8813     108 -44.5529     109 -43.7082     110 -46.1680
     111 -44.4278     112 -45.8964     113 -42.5482     114 -42.5482     115 -41.6028
     116 -41.6028     117 -45.6525     118 -45.6525     119 -45.4155     120 -45.4155
     121 -45.1661     122 -45.1661     123 -44.4571     124 -44.4571     125 -41.8781
     126 -41.8781     127 -39.6775     128 -39.6775     129 -41.4422     130 -43.1488
 
 
 
 E-fermi :  -2.0308     XC(G=0):  -4.2216     alpha+bet : -3.1975

 Fermi energy:        -2.0308132304

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0755      2.00000
      2     -31.9426      2.00000
      3     -31.2091      2.00000
      4     -31.2090      2.00000
      5     -30.0946      2.00000
      6     -29.8524      2.00000
      7     -29.8517      2.00000
      8     -29.7841      2.00000
      9     -28.8536      2.00000
     10     -28.8484      2.00000
     11     -28.5837      2.00000
     12     -28.5785      2.00000
     13     -26.9851      2.00000
     14     -26.5651      2.00000
     15     -26.5599      2.00000
     16     -25.9935      2.00000
     17     -25.9925      2.00000
     18     -25.7322      2.00000
     19     -25.3356      2.00000
     20     -25.3246      2.00000
     21     -25.0521      2.00000
     22     -25.0474      2.00000
     23     -24.8990      2.00000
     24     -24.8980      2.00000
     25     -24.6231      2.00000
     26     -24.6073      2.00000
     27     -24.6025      2.00000
     28     -24.5856      2.00000
     29     -24.5848      2.00000
     30     -24.5703      2.00000
     31     -24.5535      2.00000
     32     -24.5388      2.00000
     33     -24.5103      2.00000
     34     -24.4609      2.00000
     35     -24.4582      2.00000
     36     -24.3589      2.00000
     37     -24.3209      2.00000
     38     -24.3190      2.00000
     39     -24.3000      2.00000
     40     -24.1370      2.00000
     41     -23.6857      2.00000
     42     -23.6822      2.00000
     43     -23.4310      2.00000
     44     -23.1708      2.00000
     45     -23.1691      2.00000
     46     -23.1500      2.00000
     47     -23.1484      2.00000
     48     -22.3066      2.00000
     49     -22.3041      2.00000
     50     -22.2229      2.00000
     51     -20.5392      2.00000
     52     -20.5384      2.00000
     53     -20.4895      2.00000
     54     -20.4858      2.00000
     55     -20.4288      2.00000
     56     -20.4263      2.00000
     57     -20.4117      2.00000
     58     -20.4104      2.00000
     59     -20.3067      2.00000
     60     -20.3047      2.00000
     61     -20.0617      2.00000
     62     -20.0606      2.00000
     63     -18.4477      2.00000
     64     -17.9748      2.00000
     65     -17.2410      2.00000
     66     -17.1206      2.00000
     67     -17.0554      2.00000
     68     -15.9873      2.00000
     69     -15.9774      2.00000
     70     -15.9072      2.00000
     71     -15.6092      2.00000
     72     -15.5958      2.00000
     73     -15.5055      2.00000
     74     -15.2805      2.00000
     75     -15.2797      2.00000
     76     -15.2724      2.00000
     77     -14.9911      2.00000
     78     -14.8234      2.00000
     79     -14.8057      2.00000
     80     -14.7819      2.00000
     81     -14.7289      2.00000
     82     -14.7261      2.00000
     83     -14.7222      2.00000
     84     -14.6361      2.00000
     85     -14.6342      2.00000
     86     -14.5385      2.00000
     87     -14.4791      2.00000
     88     -14.3558      2.00000
     89     -14.2986      2.00000
     90     -13.8889      2.00000
     91     -13.8799      2.00000
     92     -13.6872      2.00000
     93     -13.6739      2.00000
     94     -13.6030      2.00000
     95     -13.5694      2.00000
     96     -13.4237      2.00000
     97     -13.4148      2.00000
     98     -13.4066      2.00000
     99     -13.3937      2.00000
    100     -13.3524      2.00000
    101     -13.3460      2.00000
    102     -13.3317      2.00000
    103     -13.3003      2.00000
    104     -13.2528      2.00000
    105     -13.1267      2.00000
    106     -13.0502      2.00000
    107     -12.8018      2.00000
    108     -12.6447      2.00000
    109     -12.5649      2.00000
    110     -12.5029      2.00000
    111     -12.3929      2.00000
    112     -12.3415      2.00000
    113     -12.3070      2.00000
    114     -12.3011      2.00000
    115     -12.0830      2.00000
    116     -12.0727      2.00000
    117     -12.0379      2.00000
    118     -12.0094      2.00000
    119     -11.8331      2.00000
    120     -11.6379      2.00000
    121     -11.5936      2.00000
    122     -11.5287      2.00000
    123     -11.4856      2.00000
    124     -11.3767      2.00000
    125     -11.3420      2.00000
    126     -11.2966      2.00000
    127     -11.1755      2.00000
    128     -11.1674      2.00000
    129     -11.1185      2.00000
    130     -11.1132      2.00000
    131     -11.0927      2.00000
    132     -11.0783      2.00000
    133     -11.0049      2.00000
    134     -10.9814      2.00000
    135     -10.9215      2.00000
    136     -10.8337      2.00000
    137     -10.7967      2.00000
    138     -10.5905      2.00000
    139     -10.5721      2.00000
    140     -10.4366      2.00000
    141     -10.1231      2.00000
    142     -10.1120      2.00000
    143     -10.0402      2.00000
    144     -10.0128      2.00000
    145      -9.9901      2.00000
    146      -9.7638      2.00000
    147      -9.5032      2.00000
    148      -9.5032      2.00000
    149      -9.4123      2.00000
    150      -9.3977      2.00000
    151      -9.1730      2.00000
    152      -9.0930      2.00000
    153      -9.0720      2.00000
    154      -9.0407      2.00000
    155      -8.9727      2.00000
    156      -8.8754      2.00000
    157      -8.8667      2.00000
    158      -8.8099      2.00000
    159      -8.8093      2.00000
    160      -8.7304      2.00000
    161      -8.7170      2.00000
    162      -8.6680      2.00000
    163      -8.6437      2.00000
    164      -8.5284      2.00000
    165      -8.4702      2.00000
    166      -8.4611      2.00000
    167      -8.4322      2.00000
    168      -8.3715      2.00000
    169      -8.3455      2.00000
    170      -8.2774      2.00000
    171      -8.2633      2.00000
    172      -8.2546      2.00000
    173      -8.2269      2.00000
    174      -8.1971      2.00000
    175      -8.1852      2.00000
    176      -8.1430      2.00000
    177      -8.0085      2.00000
    178      -7.9862      2.00000
    179      -7.9719      2.00000
    180      -7.8808      2.00000
    181      -7.7983      2.00000
    182      -7.7480      2.00000
    183      -7.7428      2.00000
    184      -7.7338      2.00000
    185      -7.5901      2.00000
    186      -7.5731      2.00000
    187      -7.5674      2.00000
    188      -7.4345      2.00000
    189      -7.4320      2.00000
    190      -7.4229      2.00000
    191      -7.3443      2.00000
    192      -7.2422      2.00000
    193      -7.2399      2.00000
    194      -7.2039      2.00000
    195      -7.1991      2.00000
    196      -7.1912      2.00000
    197      -7.1680      2.00000
    198      -6.9916      2.00000
    199      -6.9231      2.00000
    200      -6.8890      2.00000
    201      -6.8855      2.00000
    202      -6.7887      2.00000
    203      -6.7550      2.00000
    204      -6.7113      2.00000
    205      -6.6613      2.00000
    206      -6.6173      2.00000
    207      -6.5650      2.00000
    208      -6.5259      2.00000
    209      -6.5227      2.00000
    210      -6.5066      2.00000
    211      -6.4673      2.00000
    212      -6.3896      2.00000
    213      -6.3293      2.00000
    214      -6.2892      2.00000
    215      -6.2071      2.00000
    216      -6.1885      2.00000
    217      -6.1610      2.00000
    218      -6.1066      2.00000
    219      -6.0996      2.00000
    220      -6.0590      2.00000
    221      -5.9870      2.00000
    222      -5.8364      2.00000
    223      -5.7866      2.00000
    224      -5.6331      2.00000
    225      -5.6194      2.00000
    226      -5.5781      2.00000
    227      -5.5588      2.00000
    228      -5.4654      2.00000
    229      -5.4000      2.00000
    230      -5.3805      2.00000
    231      -5.3344      2.00000
    232      -5.2675      2.00000
    233      -5.2447      2.00000
    234      -5.1922      2.00000
    235      -5.1733      2.00000
    236      -5.0931      2.00000
    237      -4.9873      2.00000
    238      -4.8572      2.00000
    239      -4.7130      2.00000
    240      -4.6291      2.00000
    241      -4.5847      2.00000
    242      -4.5665      2.00000
    243      -4.4977      2.00000
    244      -4.4506      2.00000
    245      -4.4500      2.00000
    246      -4.4273      2.00000
    247      -4.3571      2.00000
    248      -4.3216      2.00000
    249      -4.2170      2.00000
    250      -4.2110      2.00000
    251      -4.1670      2.00000
    252      -4.1554      2.00000
    253      -4.1034      2.00000
    254      -4.0838      2.00000
    255      -4.0583      2.00000
    256      -4.0238      2.00000
    257      -3.9796      2.00000
    258      -3.9766      2.00000
    259      -3.9339      2.00000
    260      -3.8957      2.00000
    261      -3.8573      2.00000
    262      -3.8523      2.00000
    263      -3.8380      2.00000
    264      -3.8290      2.00000
    265      -3.7379      2.00000
    266      -3.7277      2.00000
    267      -3.7085      2.00000
    268      -3.5788      2.00000
    269      -2.5131      2.00000
    270      -2.5013      2.00000
    271      -2.4035      2.00000
    272      -2.4015      2.00000
    273      -2.3795      2.00000
    274      -2.3616      2.00000
    275      -2.2647      2.00000
    276      -2.2143      2.00000
    277      -2.2098      2.00000
    278      -2.1436      1.99858
    279      -2.1143      1.98178
    280      -2.0386      1.17379
    281      -2.0142      0.63869
    282      -1.8699      0.00001
    283      -1.0863      0.00000
    284      -0.6799      0.00000
    285      -0.2595      0.00000
    286      -0.2291      0.00000
    287      -0.0367      0.00000
    288       0.0800      0.00000
    289       0.2021      0.00000
    290       0.5450      0.00000
    291       0.6245      0.00000
    292       0.7562      0.00000
    293       0.7725      0.00000
    294       1.1520      0.00000
    295       1.3361      0.00000
    296       1.3713      0.00000
    297       1.4105      0.00000
    298       1.4710      0.00000
    299       1.6090      0.00000
    300       1.6662      0.00000
    301       1.6806      0.00000
    302       1.7389      0.00000
    303       1.8219      0.00000
    304       1.8782      0.00000
    305       2.0024      0.00000
    306       2.0029      0.00000
    307       2.0772      0.00000
    308       2.1216      0.00000
    309       2.2006      0.00000
    310       2.2615      0.00000
    311       2.3265      0.00000
    312       2.4159      0.00000
    313       2.4888      0.00000
    314       2.5037      0.00000
    315       2.5628      0.00000
    316       2.5635      0.00000
    317       2.5948      0.00000
    318       2.6506      0.00000
    319       2.6718      0.00000
    320       2.6904      0.00000
    321       2.7480      0.00000
    322       2.8259      0.00000
    323       2.8343      0.00000
    324       2.8708      0.00000
    325       2.8855      0.00000
    326       2.9372      0.00000
    327       3.0184      0.00000
    328       3.0270      0.00000
    329       3.0535      0.00000
    330       3.1044      0.00000
    331       3.1558      0.00000
    332       3.1565      0.00000
    333       3.1761      0.00000
    334       3.2101      0.00000
    335       3.2903      0.00000
    336       3.3138      0.00000
    337       3.3165      0.00000
    338       3.3456      0.00000
    339       3.3909      0.00000
    340       3.4995      0.00000
    341       3.5270      0.00000
    342       3.5725      0.00000
    343       3.6059      0.00000
    344       3.6704      0.00000
    345       3.6963      0.00000
    346       3.7139      0.00000
    347       3.7215      0.00000
    348       3.7802      0.00000
    349       3.8636      0.00000
    350       3.9083      0.00000
    351       3.9422      0.00000
    352       4.0342      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0755      2.00000
      2     -31.9426      2.00000
      3     -31.2091      2.00000
      4     -31.2090      2.00000
      5     -30.0946      2.00000
      6     -29.8524      2.00000
      7     -29.8517      2.00000
      8     -29.7841      2.00000
      9     -28.8535      2.00000
     10     -28.8483      2.00000
     11     -28.5838      2.00000
     12     -28.5786      2.00000
     13     -26.9851      2.00000
     14     -26.5651      2.00000
     15     -26.5599      2.00000
     16     -25.9936      2.00000
     17     -25.9925      2.00000
     18     -25.7322      2.00000
     19     -25.3358      2.00000
     20     -25.3248      2.00000
     21     -25.0524      2.00000
     22     -25.0476      2.00000
     23     -24.8994      2.00000
     24     -24.8986      2.00000
     25     -24.6199      2.00000
     26     -24.6075      2.00000
     27     -24.6027      2.00000
     28     -24.5792      2.00000
     29     -24.5734      2.00000
     30     -24.5644      2.00000
     31     -24.5639      2.00000
     32     -24.5491      2.00000
     33     -24.5113      2.00000
     34     -24.4607      2.00000
     35     -24.4580      2.00000
     36     -24.3598      2.00000
     37     -24.3221      2.00000
     38     -24.3198      2.00000
     39     -24.3002      2.00000
     40     -24.1369      2.00000
     41     -23.6857      2.00000
     42     -23.6822      2.00000
     43     -23.4310      2.00000
     44     -23.1707      2.00000
     45     -23.1690      2.00000
     46     -23.1504      2.00000
     47     -23.1489      2.00000
     48     -22.3060      2.00000
     49     -22.3036      2.00000
     50     -22.2229      2.00000
     51     -20.5390      2.00000
     52     -20.5382      2.00000
     53     -20.4902      2.00000
     54     -20.4865      2.00000
     55     -20.4287      2.00000
     56     -20.4263      2.00000
     57     -20.4119      2.00000
     58     -20.4105      2.00000
     59     -20.3066      2.00000
     60     -20.3046      2.00000
     61     -20.0615      2.00000
     62     -20.0604      2.00000
     63     -18.4476      2.00000
     64     -17.9747      2.00000
     65     -17.2413      2.00000
     66     -17.1210      2.00000
     67     -17.0551      2.00000
     68     -15.9872      2.00000
     69     -15.9773      2.00000
     70     -15.9071      2.00000
     71     -15.6101      2.00000
     72     -15.5953      2.00000
     73     -15.5053      2.00000
     74     -15.2813      2.00000
     75     -15.2791      2.00000
     76     -15.2723      2.00000
     77     -14.9878      2.00000
     78     -14.8087      2.00000
     79     -14.8073      2.00000
     80     -14.7924      2.00000
     81     -14.7306      2.00000
     82     -14.7270      2.00000
     83     -14.7211      2.00000
     84     -14.6395      2.00000
     85     -14.6388      2.00000
     86     -14.5331      2.00000
     87     -14.4752      2.00000
     88     -14.3588      2.00000
     89     -14.3039      2.00000
     90     -13.8908      2.00000
     91     -13.8821      2.00000
     92     -13.6883      2.00000
     93     -13.6739      2.00000
     94     -13.6033      2.00000
     95     -13.5694      2.00000
     96     -13.4242      2.00000
     97     -13.4145      2.00000
     98     -13.4044      2.00000
     99     -13.3987      2.00000
    100     -13.3523      2.00000
    101     -13.3463      2.00000
    102     -13.3336      2.00000
    103     -13.2935      2.00000
    104     -13.2552      2.00000
    105     -13.1122      2.00000
    106     -13.0282      2.00000
    107     -12.8005      2.00000
    108     -12.6631      2.00000
    109     -12.5815      2.00000
    110     -12.5023      2.00000
    111     -12.4122      2.00000
    112     -12.3772      2.00000
    113     -12.2420      2.00000
    114     -12.1968      2.00000
    115     -12.1719      2.00000
    116     -12.1152      2.00000
    117     -12.0349      2.00000
    118     -12.0069      2.00000
    119     -11.8266      2.00000
    120     -11.6383      2.00000
    121     -11.5938      2.00000
    122     -11.5449      2.00000
    123     -11.4979      2.00000
    124     -11.3844      2.00000
    125     -11.3343      2.00000
    126     -11.2946      2.00000
    127     -11.1685      2.00000
    128     -11.1509      2.00000
    129     -11.1095      2.00000
    130     -11.1019      2.00000
    131     -11.0713      2.00000
    132     -11.0697      2.00000
    133     -11.0052      2.00000
    134     -10.9928      2.00000
    135     -10.9280      2.00000
    136     -10.8519      2.00000
    137     -10.8133      2.00000
    138     -10.5919      2.00000
    139     -10.5808      2.00000
    140     -10.4344      2.00000
    141     -10.1264      2.00000
    142     -10.1146      2.00000
    143     -10.0382      2.00000
    144     -10.0139      2.00000
    145      -9.9918      2.00000
    146      -9.7449      2.00000
    147      -9.5102      2.00000
    148      -9.5043      2.00000
    149      -9.3514      2.00000
    150      -9.3330      2.00000
    151      -9.1678      2.00000
    152      -9.0862      2.00000
    153      -9.0707      2.00000
    154      -9.0568      2.00000
    155      -9.0422      2.00000
    156      -8.9179      2.00000
    157      -8.9117      2.00000
    158      -8.7794      2.00000
    159      -8.7756      2.00000
    160      -8.7477      2.00000
    161      -8.7296      2.00000
    162      -8.6515      2.00000
    163      -8.6271      2.00000
    164      -8.5776      2.00000
    165      -8.5115      2.00000
    166      -8.4047      2.00000
    167      -8.3990      2.00000
    168      -8.3870      2.00000
    169      -8.3321      2.00000
    170      -8.2951      2.00000
    171      -8.2916      2.00000
    172      -8.2670      2.00000
    173      -8.2214      2.00000
    174      -8.1766      2.00000
    175      -8.1729      2.00000
    176      -8.1233      2.00000
    177      -8.0018      2.00000
    178      -7.9750      2.00000
    179      -7.9688      2.00000
    180      -7.8798      2.00000
    181      -7.8003      2.00000
    182      -7.7601      2.00000
    183      -7.7021      2.00000
    184      -7.6943      2.00000
    185      -7.6396      2.00000
    186      -7.5870      2.00000
    187      -7.5425      2.00000
    188      -7.4448      2.00000
    189      -7.4419      2.00000
    190      -7.4294      2.00000
    191      -7.3422      2.00000
    192      -7.2470      2.00000
    193      -7.2452      2.00000
    194      -7.2195      2.00000
    195      -7.2114      2.00000
    196      -7.1693      2.00000
    197      -7.1504      2.00000
    198      -7.0055      2.00000
    199      -6.9177      2.00000
    200      -6.8920      2.00000
    201      -6.8881      2.00000
    202      -6.8076      2.00000
    203      -6.7736      2.00000
    204      -6.7392      2.00000
    205      -6.6390      2.00000
    206      -6.6278      2.00000
    207      -6.5470      2.00000
    208      -6.5396      2.00000
    209      -6.5281      2.00000
    210      -6.4585      2.00000
    211      -6.4424      2.00000
    212      -6.3919      2.00000
    213      -6.3429      2.00000
    214      -6.3106      2.00000
    215      -6.2379      2.00000
    216      -6.2365      2.00000
    217      -6.1746      2.00000
    218      -6.0865      2.00000
    219      -6.0594      2.00000
    220      -6.0190      2.00000
    221      -5.9869      2.00000
    222      -5.8392      2.00000
    223      -5.7828      2.00000
    224      -5.6564      2.00000
    225      -5.6429      2.00000
    226      -5.5666      2.00000
    227      -5.5208      2.00000
    228      -5.4352      2.00000
    229      -5.3980      2.00000
    230      -5.3722      2.00000
    231      -5.3367      2.00000
    232      -5.2744      2.00000
    233      -5.2444      2.00000
    234      -5.1959      2.00000
    235      -5.1802      2.00000
    236      -5.1125      2.00000
    237      -4.9974      2.00000
    238      -4.8576      2.00000
    239      -4.7090      2.00000
    240      -4.6229      2.00000
    241      -4.5773      2.00000
    242      -4.5714      2.00000
    243      -4.5167      2.00000
    244      -4.4712      2.00000
    245      -4.4493      2.00000
    246      -4.4324      2.00000
    247      -4.3630      2.00000
    248      -4.3478      2.00000
    249      -4.2256      2.00000
    250      -4.1990      2.00000
    251      -4.1499      2.00000
    252      -4.1280      2.00000
    253      -4.1130      2.00000
    254      -4.0849      2.00000
    255      -4.0600      2.00000
    256      -4.0300      2.00000
    257      -3.9897      2.00000
    258      -3.9808      2.00000
    259      -3.9271      2.00000
    260      -3.9240      2.00000
    261      -3.8719      2.00000
    262      -3.8626      2.00000
    263      -3.8385      2.00000
    264      -3.8310      2.00000
    265      -3.7362      2.00000
    266      -3.7236      2.00000
    267      -3.7121      2.00000
    268      -3.5782      2.00000
    269      -2.5129      2.00000
    270      -2.5014      2.00000
    271      -2.3802      2.00000
    272      -2.3735      2.00000
    273      -2.3731      2.00000
    274      -2.3676      2.00000
    275      -2.2662      2.00000
    276      -2.2133      2.00000
    277      -2.1091      1.97316
    278      -2.0805      1.84027
    279      -2.0773      1.81110
    280      -2.0514      1.43956
    281      -2.0372      1.14308
    282      -1.6551      0.00000
    283      -1.3596      0.00000
    284      -0.7717      0.00000
    285      -0.7127      0.00000
    286      -0.6863      0.00000
    287       0.3368      0.00000
    288       0.3795      0.00000
    289       0.6244      0.00000
    290       0.6748      0.00000
    291       0.7626      0.00000
    292       0.8860      0.00000
    293       0.9454      0.00000
    294       1.0707      0.00000
    295       1.1270      0.00000
    296       1.1585      0.00000
    297       1.3018      0.00000
    298       1.4711      0.00000
    299       1.6197      0.00000
    300       1.6810      0.00000
    301       1.7560      0.00000
    302       1.9156      0.00000
    303       1.9281      0.00000
    304       1.9874      0.00000
    305       1.9907      0.00000
    306       2.0883      0.00000
    307       2.0958      0.00000
    308       2.1415      0.00000
    309       2.1764      0.00000
    310       2.2736      0.00000
    311       2.3896      0.00000
    312       2.3989      0.00000
    313       2.4384      0.00000
    314       2.4930      0.00000
    315       2.5175      0.00000
    316       2.5491      0.00000
    317       2.5973      0.00000
    318       2.6450      0.00000
    319       2.6505      0.00000
    320       2.6978      0.00000
    321       2.7307      0.00000
    322       2.7500      0.00000
    323       2.7937      0.00000
    324       2.7969      0.00000
    325       2.8775      0.00000
    326       2.8810      0.00000
    327       2.8981      0.00000
    328       2.9506      0.00000
    329       3.0372      0.00000
    330       3.0791      0.00000
    331       3.1038      0.00000
    332       3.1357      0.00000
    333       3.1596      0.00000
    334       3.2938      0.00000
    335       3.2982      0.00000
    336       3.3115      0.00000
    337       3.3451      0.00000
    338       3.4051      0.00000
    339       3.4356      0.00000
    340       3.4818      0.00000
    341       3.5248      0.00000
    342       3.5747      0.00000
    343       3.5844      0.00000
    344       3.6460      0.00000
    345       3.6765      0.00000
    346       3.7187      0.00000
    347       3.7387      0.00000
    348       3.7657      0.00000
    349       3.8146      0.00000
    350       3.8626      0.00000
    351       3.8679      0.00000
    352       3.9130      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.670  -0.226   0.000  -0.004   0.001   0.000  -0.004   0.001
 -0.226  -1.911   0.000  -0.006   0.003   0.000  -0.005   0.003
  0.000   0.000 -17.190  -0.000   0.000 -16.928  -0.000   0.000
 -0.004  -0.006  -0.000 -17.202  -0.005  -0.000 -16.940  -0.005
  0.001   0.003   0.000  -0.005 -17.206   0.000  -0.005 -16.944
  0.000   0.000 -16.928  -0.000   0.000 -16.663  -0.000   0.000
 -0.004  -0.005  -0.000 -16.940  -0.005  -0.000 -16.674  -0.005
  0.001   0.003   0.000  -0.005 -16.944   0.000  -0.005 -16.678
  0.000   0.000   0.002   0.000   0.000   0.002   0.000   0.000
 -0.000  -0.000  -0.005   0.000   0.000  -0.004   0.000   0.000
 -0.002  -0.000  -0.000  -0.006  -0.001  -0.000  -0.006  -0.001
 -0.004  -0.001   0.000   0.002  -0.004   0.000   0.002  -0.004
 -0.007  -0.001  -0.000   0.000   0.003  -0.000   0.000   0.002
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.000  -0.086   0.047   0.000   0.088  -0.048   0.000   0.000   0.001   0.003   0.005
 -0.004   0.242   0.000   0.192  -0.148   0.000  -0.141   0.118   0.000   0.000  -0.005  -0.017  -0.020
  0.000   0.000   4.285   0.000   0.000  -2.180   0.000   0.000  -0.065   0.086   0.000   0.000   0.000
 -0.086   0.192   0.000   3.221  -0.610   0.000  -1.270   0.540   0.000   0.000   0.036  -0.031  -0.051
  0.047  -0.148   0.000  -0.610   2.763   0.000   0.540  -0.864   0.000   0.000   0.013  -0.011   0.016
  0.000   0.000  -2.180   0.000   0.000   2.092   0.000   0.000   0.054  -0.069   0.000   0.000   0.000
  0.088  -0.141   0.000  -1.270   0.540   0.000   1.330  -0.473   0.000   0.000  -0.022   0.024   0.045
 -0.048   0.118   0.000   0.540  -0.864   0.000  -0.473   0.973   0.000   0.000  -0.009   0.017  -0.018
  0.000   0.000  -0.065   0.000   0.000   0.054   0.000   0.000   0.008  -0.004   0.000   0.000   0.000
  0.000   0.000   0.086   0.000   0.000  -0.069   0.000   0.000  -0.004   0.014   0.000   0.000   0.000
  0.001  -0.005   0.000   0.036   0.013   0.000  -0.022  -0.009   0.000   0.000   0.002  -0.001   0.000
  0.003  -0.017   0.000  -0.031  -0.011   0.000   0.024   0.017   0.000   0.000  -0.001   0.005   0.001
  0.005  -0.020   0.000  -0.051   0.016   0.000   0.045  -0.018   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194847
  Edisp (eV):   -8.74360

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   99226.74062 97952.55093************    -0.00000    -0.00000    38.39119
  Hartree108274.60518107563.41583-96357.65799    -0.00000    -0.00000   153.51111
  E(xc)   -2501.12986 -2504.30147 -2502.47046     0.00000    -0.00000     0.81597
  Local  ************************198532.93232     0.00000     0.00000  -191.25268
  n-local  -662.36704  -672.45117  -677.46312     0.00000     0.00000   -12.44041
  augment   147.16253   160.26039   160.54861     0.00000     0.00000    -0.69872
  Kinetic 10096.08536 10308.26644 10272.54353    -0.00000    -0.00000    11.80108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.86303    -9.12779    -7.02067    -0.00000     0.00000    -0.02614
  -------------------------------------------------------------------------------------
  Total       2.95170     8.06297    -5.01518     0.00000     0.00000     0.10140
  in kB       1.28353     3.50612    -2.18081     0.00000     0.00000     0.04409
  external pressure =        0.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.143E+03 -.467E-12 0.819E+03   -.142E+03 0.147E-12 -.821E+03   -.124E+01 0.000E+00 0.215E+01   0.386E-01 0.147E-12 -.105E+00
   -.128E+03 -.108E-11 -.302E+02   0.127E+03 -.335E-11 0.267E+02   0.393E+00 0.000E+00 0.349E+01   0.920E-02 -.382E-12 -.105E+00
   0.563E+02 -.798E+02 0.121E+03   -.565E+02 0.790E+02 -.125E+03   0.163E+00 0.678E+00 0.361E+01   0.110E-01 -.141E-02 -.648E-01
   0.563E+02 0.798E+02 0.121E+03   -.565E+02 -.790E+02 -.125E+03   0.163E+00 -.678E+00 0.361E+01   0.110E-01 0.141E-02 -.648E-01
   -.925E+02 0.283E-12 0.279E+02   0.936E+02 -.110E-11 -.304E+02   -.932E+00 0.000E+00 0.242E+01   -.734E-02 0.110E-11 -.676E-01
   0.989E+02 0.864E-12 0.816E+03   -.984E+02 -.431E-12 -.820E+03   -.682E+00 0.000E+00 0.378E+01   -.287E-01 0.383E-12 -.331E-01
   -.611E+02 -.100E+03 0.771E+03   0.616E+02 0.100E+03 -.775E+03   -.293E+00 0.214E+00 0.370E+01   -.623E-01 0.213E-01 -.885E-01
   -.611E+02 0.100E+03 0.771E+03   0.616E+02 -.100E+03 -.775E+03   -.293E+00 -.214E+00 0.370E+01   -.623E-01 -.213E-01 -.885E-01
   0.639E+01 0.124E+01 0.920E+02   -.638E+01 -.169E+01 -.937E+02   0.391E-01 0.324E+00 0.142E+01   0.833E-03 -.222E-02 -.281E-01
   0.639E+01 -.124E+01 0.920E+02   -.638E+01 0.169E+01 -.937E+02   0.391E-01 -.324E+00 0.142E+01   0.833E-03 0.222E-02 -.281E-01
   0.618E+01 0.150E+02 -.230E+03   -.610E+01 -.145E+02 0.230E+03   0.102E+00 -.420E+00 0.987E+00   -.372E-02 0.130E-01 -.163E-01
   0.618E+01 -.150E+02 -.230E+03   -.610E+01 0.145E+02 0.230E+03   0.102E+00 0.420E+00 0.987E+00   -.372E-02 -.130E-01 -.163E-01
   0.108E+02 -.217E-13 -.242E+03   -.116E+02 -.215E-12 0.241E+03   0.825E+00 0.000E+00 0.123E+01   -.116E-02 0.280E-12 -.584E-02
   0.305E+02 -.288E-13 -.279E+03   -.304E+02 -.139E-11 0.278E+03   -.315E+00 0.000E+00 0.152E+01   0.993E-02 -.267E-12 -.255E-01
   0.331E+01 -.218E+02 -.203E+03   -.380E+01 0.203E+02 0.202E+03   0.389E+00 0.136E+01 0.187E+00   0.203E-02 0.711E-02 -.112E-01
   0.331E+01 0.218E+02 -.203E+03   -.380E+01 -.203E+02 0.202E+03   0.389E+00 -.136E+01 0.187E+00   0.203E-02 -.711E-02 -.112E-01
   0.136E+02 0.625E+01 -.373E+03   -.111E+02 -.665E+01 0.366E+03   -.321E+01 0.685E-01 0.774E+01   -.632E-02 0.114E-01 -.418E-01
   0.136E+02 -.625E+01 -.373E+03   -.111E+02 0.665E+01 0.366E+03   -.321E+01 -.685E-01 0.774E+01   -.632E-02 -.114E-01 -.418E-01
   0.122E+02 -.154E+02 -.404E+03   -.953E+01 0.160E+02 0.398E+03   -.266E+01 -.534E+00 0.572E+01   0.124E-01 0.268E-01 -.680E-01
   0.122E+02 0.154E+02 -.404E+03   -.953E+01 -.160E+02 0.398E+03   -.266E+01 0.534E+00 0.572E+01   0.124E-01 -.268E-01 -.680E-01
   0.714E+01 -.684E+00 0.759E+03   -.752E+01 -.522E+00 -.764E+03   0.353E+00 0.149E+01 0.518E+01   0.110E-01 -.130E-01 -.716E-01
   0.714E+01 0.684E+00 0.759E+03   -.752E+01 0.522E+00 -.764E+03   0.353E+00 -.149E+01 0.518E+01   0.110E-01 0.130E-01 -.716E-01
   -.593E+01 0.273E+02 0.725E+03   0.455E+01 -.269E+02 -.729E+03   0.137E+01 -.201E+00 0.372E+01   -.563E-02 0.944E-02 -.888E-02
   -.593E+01 -.273E+02 0.725E+03   0.455E+01 0.269E+02 -.729E+03   0.137E+01 0.201E+00 0.372E+01   -.563E-02 -.944E-02 -.888E-02
   0.920E+02 0.189E-12 0.238E+02   -.920E+02 -.113E-11 -.242E+02   -.843E-01 0.000E+00 0.419E+00   -.245E-02 -.692E-12 -.912E-01
   -.415E+02 -.304E-12 -.614E+03   0.416E+02 0.864E-13 0.614E+03   -.347E+00 0.000E+00 0.590E+00   -.175E-01 -.122E-11 -.604E-01
   -.518E+02 -.102E+03 -.209E+03   0.521E+02 0.102E+03 0.209E+03   -.265E+00 0.118E+00 0.928E+00   0.348E-02 0.789E-02 -.500E-01
   -.518E+02 0.102E+03 -.209E+03   0.521E+02 -.102E+03 0.209E+03   -.265E+00 -.118E+00 0.928E+00   0.348E-02 -.789E-02 -.500E-01
   0.600E+01 0.144E-11 0.291E+03   -.444E+01 -.671E-12 -.293E+03   -.168E+01 0.000E+00 0.306E+01   0.353E-02 0.768E-12 -.324E-01
   0.419E+02 -.169E-11 0.717E+03   -.424E+02 -.313E-12 -.718E+03   0.541E+00 0.000E+00 0.137E+01   -.100E-01 0.567E-12 -.366E-01
   -.255E+01 -.837E+02 0.428E+03   0.201E+01 0.837E+02 -.429E+03   0.544E+00 0.844E-01 0.118E+01   0.129E-01 0.102E-01 -.573E-01
   -.255E+01 0.837E+02 0.428E+03   0.201E+01 -.837E+02 -.429E+03   0.544E+00 -.844E-01 0.118E+01   0.129E-01 -.102E-01 -.573E-01
   -.378E+02 -.215E+03 -.748E+03   0.384E+02 0.244E+03 0.775E+03   -.629E+00 -.293E+02 -.263E+02   0.117E-01 0.307E-01 -.388E-01
   -.378E+02 0.215E+03 -.748E+03   0.384E+02 -.244E+03 0.775E+03   -.629E+00 0.293E+02 -.263E+02   0.117E-01 -.307E-01 -.388E-01
   -.386E+02 0.247E+03 -.649E+03   0.372E+02 -.281E+03 0.667E+03   0.150E+01 0.342E+02 -.181E+02   -.105E-01 0.214E-01 -.475E-01
   -.386E+02 -.247E+03 -.649E+03   0.372E+02 0.281E+03 0.667E+03   0.150E+01 -.342E+02 -.181E+02   -.105E-01 -.214E-01 -.475E-01
   0.259E+03 -.394E+02 -.326E+03   -.297E+03 0.475E+02 0.313E+03   0.388E+02 -.814E+01 0.125E+02   -.110E-03 0.113E-01 -.434E-01
   0.259E+03 0.394E+02 -.326E+03   -.297E+03 -.475E+02 0.313E+03   0.388E+02 0.814E+01 0.125E+02   -.110E-03 -.113E-01 -.434E-01
   -.596E+02 -.171E+03 -.666E+03   0.739E+02 0.194E+03 0.685E+03   -.141E+02 -.233E+02 -.192E+02   -.838E-02 0.835E-02 -.275E-01
   -.596E+02 0.171E+03 -.666E+03   0.739E+02 -.194E+03 0.685E+03   -.141E+02 0.233E+02 -.192E+02   -.838E-02 -.835E-02 -.275E-01
   -.587E+02 0.186E+03 -.626E+03   0.736E+02 -.217E+03 0.639E+03   -.149E+02 0.313E+02 -.137E+02   0.294E-01 0.299E-01 -.804E-01
   -.587E+02 -.186E+03 -.626E+03   0.736E+02 0.217E+03 0.639E+03   -.149E+02 -.313E+02 -.137E+02   0.294E-01 -.299E-01 -.804E-01
   0.252E+03 0.205E+02 -.389E+03   -.291E+03 -.266E+02 0.379E+03   0.390E+02 0.623E+01 0.976E+01   -.564E-02 0.288E-01 -.764E-01
   0.252E+03 -.205E+02 -.389E+03   -.291E+03 0.266E+02 0.379E+03   0.390E+02 -.623E+01 0.976E+01   -.564E-02 -.288E-01 -.764E-01
   -.121E+03 -.292E+02 0.794E+02   0.147E+03 0.310E+02 -.128E+03   -.264E+02 -.175E+01 0.482E+02   -.140E-02 0.180E-02 -.540E-01
   -.121E+03 0.292E+02 0.794E+02   0.147E+03 -.310E+02 -.128E+03   -.264E+02 0.175E+01 0.482E+02   -.140E-02 -.180E-02 -.540E-01
   -.105E+03 -.107E+02 0.736E+02   0.127E+03 0.133E+02 -.121E+03   -.223E+02 -.253E+01 0.480E+02   0.137E-01 0.149E-01 -.544E-01
   -.105E+03 0.107E+02 0.736E+02   0.127E+03 -.133E+02 -.121E+03   -.223E+02 0.253E+01 0.480E+02   0.137E-01 -.149E-01 -.544E-01
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   0.861E+01 0.914E+02 -.106E+02   -.103E+02 -.533E+02 0.103E+02   0.162E+01 -.382E+02 0.209E+00   0.968E-02 0.552E-02 -.706E-01
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 -----------------------------------------------------------------------------------------------
   -.258E+01 0.597E-10 -.349E+03   -.995E-13 0.888E-15 -.140E-11   0.256E+01 0.000E+00 0.353E+03   0.246E-01 0.679E-12 -.404E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.64440      8.02780      1.62941        -0.079956      0.000000     -0.034537
      4.97501      8.02780      5.45185        -0.037109      0.000000     -0.005600
      5.33061     12.97849      4.42691         0.081106     -0.066976      0.004489
      5.33061      3.07711      4.42691         0.081106      0.066976      0.004489
      0.49483      0.00000      5.24641         0.047524      0.000000     -0.040460
      3.54805      0.00000      1.70402        -0.202690      0.000000     -0.096143
      2.70580      5.26986      2.03353         0.016251      0.066361     -0.011254
      2.70580     10.78574      2.03353         0.016251     -0.066361     -0.011254
      9.09337     11.82007      3.37132         0.055036     -0.085134     -0.110899
      9.09337      4.23553      3.37132         0.055036      0.085134     -0.110899
      1.05829     11.69911      8.52742         0.184735      0.092447      0.174051
      1.05829      4.35649      8.52742         0.184735     -0.092447      0.174051
      8.17645      0.00000      8.84883         0.016608      0.000000      0.189462
      3.25815      8.02780      8.96168        -0.274062      0.000000      0.155741
      6.01186     12.47609      8.31788        -0.109158     -0.168956      0.104044
      6.01186      3.57951      8.31788        -0.109158      0.168956      0.104044
      8.54376     13.37838      7.07883        -0.638904     -0.276410      0.770955
      8.54376      2.67722      7.07883        -0.638904      0.276410      0.770955
      3.72320     10.80619      7.30945         0.003272      0.088172      0.126609
      3.72320      5.24941      7.30945         0.003272     -0.088172      0.126609
      9.30957      5.29264      0.70055        -0.038171      0.274874      0.014172
      9.30957     10.76296      0.70055        -0.038171     -0.274874      0.014172
      4.72354      2.92341      0.95806         0.010474      0.221030     -0.298609
      4.72354     13.13219      0.95806         0.010474     -0.221030     -0.298609
      1.78024      8.02780      5.22179        -0.001305      0.000000     -0.025061
      8.00614      8.02780      8.23563        -0.218333      0.000000      0.090540
      2.80146     14.09655      6.22281         0.020162      0.045557      0.041988
      2.80146      1.95905      6.22281         0.020162     -0.045557      0.041988
      6.80741      0.00000      4.23159        -0.104660      0.000000      0.091773
      0.46292      0.00000      2.33842        -0.095499      0.000000      0.041499
      5.65252      6.11405      3.30820         0.011565     -0.011101     -0.055859
      5.65252      9.94155      3.30820         0.011565      0.011101     -0.055859
      4.13556     11.92140      8.25624        -0.012564     -0.174040     -0.183736
      4.13556      4.13420      8.25624        -0.012564      0.174040     -0.183736
      8.85130     12.11918      7.88003         0.182314      0.286822     -0.185514
      8.85130      3.93642      7.88003         0.182314     -0.286822     -0.185514
      7.04139     13.44357      6.99015         0.151367      0.009853     -0.038647
      7.04139      2.61203      6.99015         0.151367     -0.009853     -0.038647
      8.94333     14.53407      7.99540         0.223878     -0.064660     -0.140286
      8.94333      1.52153      7.99540         0.223878      0.064660     -0.140286
      4.13925      9.51301      7.97057         0.006160     -0.074496      0.067177
      4.13925      6.54259      7.97057         0.006160      0.074496      0.067177
      2.22673     10.81944      7.25880         0.047371      0.134420      0.019028
      2.22673      5.23616      7.25880         0.047371     -0.134420      0.019028
      9.22947     13.46040      5.83159        -0.013209      0.003393     -0.281867
      9.22947      2.59520      5.83159        -0.013209     -0.003393     -0.281867
      4.35404     10.90512      6.01117        -0.212142      0.130351      0.298363
      4.35404      5.15048      6.01117        -0.212142     -0.130351      0.298363
      1.40946      8.02780      8.12890         0.190822      0.000000      0.144534
      7.78772     11.00183      4.96498        -0.046139     -0.091120     -0.155398
      7.78772      5.05377      4.96498        -0.046139      0.091120     -0.155398
      1.79752     13.58458      8.92902         0.096884     -0.168395     -0.236078
      1.79752      2.47102      8.92902         0.096884      0.168395     -0.236078
      6.56418     10.63761      8.79074         0.160531     -0.380076     -0.019613
      6.56418      5.41799      8.79074         0.160531      0.380076     -0.019613
      0.95898     10.93765      4.68573         0.182619      0.020202      0.163321
      0.95898      5.11795      4.68573         0.182619     -0.020202      0.163321
      3.01703      8.02780      2.26008         0.279657      0.000000     -0.065425
      4.32226      4.19654      0.33533        -0.024507      0.018551      0.081905
      4.32226     11.85906      0.33533        -0.024507     -0.018551      0.081905
      8.95087      3.85449      0.82826         0.156968      0.253461      0.176196
      8.95087     12.20111      0.82826         0.156968     -0.253461      0.176196
      1.03772      5.44766      0.06699        -0.492733     -0.002906      0.276323
      1.03772     10.60794      0.06699        -0.492733      0.002906      0.276323
      8.28559      6.09419      0.00893         0.254081     -0.321229      0.165227
      8.28559      9.96141      0.00893         0.254081      0.321229      0.165227
      4.39753      1.78658      0.08277        -0.048206     -0.054784      0.031406
      4.39753     14.26902      0.08277        -0.048206      0.054784      0.031406
      6.21122      2.95253      1.15661         0.003765     -0.126418      0.170590
      6.21122     13.10307      1.15661         0.003765      0.126418      0.170590
      9.39431      5.81340      2.20893         0.044099     -0.299761     -0.575718
      9.39431     10.24220      2.20893         0.044099      0.299761     -0.575718
      4.02041      2.75479      2.30691         0.217441     -0.092681     -0.216125
      4.02041     13.30081      2.30691         0.217441      0.092681     -0.216125
      5.06212      8.02780     10.09090         0.036963      0.000000      0.137217
      6.40181      0.00000      9.36269         0.020987      0.000000      0.308419
      0.07010      0.00000     10.35415         0.228740      0.000000     -0.509473
      1.02643      2.86110      3.24238        -0.218995      0.199915     -0.046486
      1.02643     13.19450      3.24238        -0.218995     -0.199915     -0.046486
      5.89342     13.26791     10.20484        -0.066093     -0.031806      0.077422
      5.89342      2.78769     10.20484        -0.066093      0.031806      0.077422
      0.80220     10.64811     10.24893        -0.022466      0.409661     -0.259435
      0.80220      5.40749     10.24893        -0.022466     -0.409661     -0.259435
      7.65362      2.86040      3.14496         0.062384      0.038280      0.095750
      7.65362     13.19520      3.14496         0.062384     -0.038280      0.095750
      5.25994      0.00000      6.57955        -0.198958      0.000000      0.116547
      1.49809      8.02780      7.11689        -0.069409      0.000000     -0.076622
      0.42624      8.02780      8.30853         0.295832      0.000000      0.077748
      7.03621     10.51103      4.45307         0.183612      0.109198      0.068408
      7.03621      5.54457      4.45307         0.183612     -0.109198      0.068408
      8.31348     10.33257      5.43778        -0.047556     -0.010832     -0.117317
      8.31348      5.72303      5.43778        -0.047556      0.010832     -0.117317
      2.32386     13.80722      8.05257        -0.135751     -0.107983      0.131920
      2.32386      2.24838      8.05257        -0.135751      0.107983      0.131920
      0.99629     14.14427      8.81526        -0.153505      0.019732     -0.086008
      0.99629      1.91133      8.81526        -0.153505     -0.019732     -0.086008
      7.30480     10.06124      8.45141        -0.243577      0.126928      0.128999
      7.30480      5.99436      8.45141        -0.243577     -0.126928      0.128999
      5.76935     10.04357      8.76362         0.087776      0.093346     -0.066483
      5.76935      6.01203      8.76362         0.087776     -0.093346     -0.066483
      1.10127      9.96092      4.74486         0.045813     -0.085742     -0.099612
      1.10127      6.09468      4.74486         0.045813      0.085742     -0.099612
      1.55229     11.30657      5.36797        -0.150511      0.022502     -0.063174
      1.55229      4.74903      5.36797        -0.150511     -0.022502     -0.063174
      2.73075      8.02780      3.19357        -0.075039      0.000000      0.092467
      3.99762      8.02780      2.30306        -0.138686      0.000000      0.023723
      5.10772      8.02780     11.06277        -0.022702      0.000000      0.058656
      5.98239      8.02780      9.73518         0.125419      0.000000     -0.033166
      5.53506      0.00000      7.51673         0.198779      0.000000      0.128635
      0.05214      0.00000     11.31781        -0.215010      0.000000      0.571704
      5.49613      0.00000      9.68650        -0.071799      0.000000      0.000276
      1.02564      0.00000     10.12348        -0.185828      0.000000     -0.091399
      1.70981      2.71925      3.91874         0.097797     -0.093609     -0.062008
      1.70981     13.33635      3.91874         0.097797      0.093609     -0.062008
      0.92055      2.01704      2.72815         0.047806     -0.121849     -0.027183
      0.92055     14.03856      2.72815         0.047806      0.121849     -0.027183
      5.06636     13.16657     10.71811         0.130416     -0.085281     -0.133235
      5.06636      2.88903     10.71811         0.130416      0.085281     -0.133235
      6.29200     14.12657     10.46059        -0.064547      0.216568     -0.270176
      6.29200      1.92903     10.46059        -0.064547     -0.216568     -0.270176
      9.52455     10.42339     10.61137        -0.019950     -0.117036      0.017952
      9.52455      5.63221     10.61137        -0.019950      0.117036      0.017952
      1.43233      9.92257     10.51044         0.086809     -0.293878      0.028326
      1.43233      6.13303     10.51044         0.086809      0.293878      0.028326
      8.00441      1.95603      3.11268         0.135579     -0.143171     -0.106068
      8.00441     14.09957      3.11268         0.135579      0.143171     -0.106068
      7.06661      2.93427      2.25355        -0.064297      0.041771     -0.020306
      7.06661     13.12133      2.25355        -0.064297     -0.041771     -0.020306
      6.03198      0.00000      5.37919         0.187463      0.000000      0.059723
      4.27614      0.00000      6.52172         0.032064      0.000000     -0.045831
 -----------------------------------------------------------------------------------
    total drift:                                0.001025      0.000000     -0.022555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -663.8877924237 eV

  energy  without entropy=     -663.8222354333  energy(sigma->0) =     -663.85501393
 
 d Force = 0.9446508E-01[ 0.821E-01, 0.107E+00]  d Energy = 0.9554912E-01-0.108E-02
 d Force = 0.2740401E+03[ 0.275E+03, 0.273E+03]  d Ewald  = 0.2740406E+03-0.446E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.095549  1 .order   -0.094465   -0.106880   -0.082051
  (g-gl).g = 0.767E+00      g.g   = 0.782E+00  gl.gl    = 0.467E+00
 g(Force)  = 0.782E+00   g(Stress)= 0.000E+00 ortho     =-0.119E-01
 gamma     =   1.64120
 trial     =   0.14012
 opt step  =   0.56046  (harmonic =   0.60315) maximal distance =0.14892402
 next E    =  -664.022282   (d E  =  -0.23004)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1020182E+01  (-0.5057599E+02)
 number of electron     559.9999896 magnetization 
 augmentation part       34.5032114 magnetization 

  free energy =  -0.654124399581E+03  energy without entropy=  -0.654058124571E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1650792E+01  (-0.1954211E+01)
 number of electron     559.9999897 magnetization 
 augmentation part       34.7002849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5877
  0.5877

  free energy =  -0.655775191336E+03  energy without entropy=  -0.655720392391E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2746578E+00  (-0.4015754E+00)
 number of electron     559.9999896 magnetization 
 augmentation part       34.4507001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5068
  0.7449  0.2687

  free energy =  -0.655500533548E+03  energy without entropy=  -0.655448779341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2578864E-01  (-0.4861619E+00)
 number of electron     559.9999897 magnetization 
 augmentation part       34.5041608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5946
  0.8031  0.8031  0.1776

  free energy =  -0.655474744905E+03  energy without entropy=  -0.655409722387E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.3891139E-01  (-0.1229271E+00)
 number of electron     559.9999898 magnetization 
 augmentation part       34.8153759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6215
  1.0716  1.0716  0.2015  0.1413

  free energy =  -0.655513656293E+03  energy without entropy=  -0.655490857936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1586349E+00  (-0.1999305E+00)
 number of electron     559.9999896 magnetization 
 augmentation part       34.4523580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  1.7758  1.0206  0.7098  0.1592  0.1592

  free energy =  -0.655355021371E+03  energy without entropy=  -0.655293015488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3124485E-01  (-0.7641761E-01)
 number of electron     559.9999897 magnetization 
 augmentation part       34.5551812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8581
  2.0902  1.1095  0.8157  0.8157  0.1589  0.1589

  free energy =  -0.655323776525E+03  energy without entropy=  -0.655266501752E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5208390E-01  (-0.1100063E+00)
 number of electron     559.9999896 magnetization 
 augmentation part       34.4041828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8254
  2.2686  1.0048  0.8995  0.8995  0.3896  0.1580  0.1580

  free energy =  -0.655375860426E+03  energy without entropy=  -0.655322960241E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.5980793E-01  (-0.1829330E-01)
 number of electron     559.9999896 magnetization 
 augmentation part       34.4675281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8214
  2.3484  1.0256  1.0256  0.9716  0.1582  0.1582  0.4417  0.4417

  free energy =  -0.655316052500E+03  energy without entropy=  -0.655249520084E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.2281636E-02  (-0.2297030E-02)
 number of electron     559.9999897 magnetization 
 augmentation part       34.5049557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8950
  2.5468  1.3430  1.3430  0.7480  0.7480  0.1582  0.1582  0.5051  0.5051

  free energy =  -0.655313770864E+03  energy without entropy=  -0.655247703421E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.9367350E-03  (-0.9862044E-04)
 number of electron     559.9999897 magnetization 
 augmentation part       34.5049557 magnetization 

  free energy =  -0.655314707599E+03  energy without entropy=  -0.655247617324E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0346       2 -39.1933       3 -38.4808       4 -38.4808       5 -39.2960
       6 -37.3241       7 -37.0899       8 -37.0899       9 -42.1548      10 -42.1548
      11 -45.2478      12 -45.2478      13 -45.2336      14 -44.6983      15 -45.2621
      16 -45.2621      17-100.4813      18-100.4813      19-100.1896      20-100.1896
      21 -96.1166      22 -96.1166      23 -96.1449      24 -96.1449      25 -97.6217
      26 -98.5406      27 -97.4082      28 -97.4082      29 -98.5038      30 -96.1348
      31 -96.0957      32 -96.0957      33 -79.8605      34 -79.8605      35 -80.2013
      36 -80.2013      37 -80.2369      38 -80.2369      39 -80.4380      40 -80.4380
      41 -79.9354      42 -79.9354      43 -80.0664      44 -80.0664      45 -79.5827
      46 -79.5827      47 -79.3794      48 -79.3794      49 -79.6757      50 -78.6336
      51 -78.6336      52 -80.4456      53 -80.4456      54 -80.7332      55 -80.7332
      56 -78.9412      57 -78.9412      58 -77.4747      59 -75.8061      60 -75.8061
      61 -75.9954      62 -75.9954      63 -75.9136      64 -75.9136      65 -75.8878
      66 -75.8878      67 -75.7405      68 -75.7405      69 -76.2244      70 -76.2244
      71 -75.9223      72 -75.9223      73 -75.9336      74 -75.9336      75 -81.1068
      76 -79.5030      77 -82.3348      78 -78.5015      79 -78.5015      80 -81.9270
      81 -81.9270      82 -81.5316      83 -81.5316      84 -77.6756      85 -77.6756
      86 -79.8070      87 -42.4973      88 -43.0092      89 -41.2577      90 -41.2577
      91 -42.8234      92 -42.8234      93 -42.8324      94 -42.8324      95 -44.2798
      96 -44.2798      97 -43.9057      98 -43.9057      99 -44.1281     100 -44.1281
     101 -42.2380     102 -42.2380     103 -42.8972     104 -42.8972     105 -41.4228
     106 -41.3715     107 -44.8708     108 -44.5095     109 -43.8074     110 -45.9218
     111 -44.4644     112 -45.9909     113 -42.4641     114 -42.4641     115 -41.5372
     116 -41.5372     117 -45.6367     118 -45.6367     119 -45.3268     120 -45.3268
     121 -45.1745     122 -45.1745     123 -44.5641     124 -44.5641     125 -41.8885
     126 -41.8885     127 -39.7672     128 -39.7672     129 -41.6572     130 -43.1463
 
 
 
 E-fermi :  -2.0220     XC(G=0):  -4.2357     alpha+bet : -3.1975

 Fermi energy:        -2.0219741979

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0310      2.00000
      2     -31.9276      2.00000
      3     -31.2233      2.00000
      4     -31.2232      2.00000
      5     -30.0673      2.00000
      6     -29.8392      2.00000
      7     -29.8383      2.00000
      8     -29.7660      2.00000
      9     -28.8315      2.00000
     10     -28.8257      2.00000
     11     -28.5915      2.00000
     12     -28.5865      2.00000
     13     -26.9374      2.00000
     14     -26.5301      2.00000
     15     -26.5241      2.00000
     16     -26.0434      2.00000
     17     -26.0424      2.00000
     18     -25.7092      2.00000
     19     -25.3587      2.00000
     20     -25.3453      2.00000
     21     -25.0940      2.00000
     22     -25.0893      2.00000
     23     -24.7700      2.00000
     24     -24.7687      2.00000
     25     -24.6809      2.00000
     26     -24.6387      2.00000
     27     -24.6143      2.00000
     28     -24.6064      2.00000
     29     -24.5749      2.00000
     30     -24.5712      2.00000
     31     -24.5191      2.00000
     32     -24.5149      2.00000
     33     -24.4959      2.00000
     34     -24.4067      2.00000
     35     -24.4042      2.00000
     36     -24.3445      2.00000
     37     -24.3103      2.00000
     38     -24.3101      2.00000
     39     -24.2877      2.00000
     40     -24.1265      2.00000
     41     -23.6443      2.00000
     42     -23.6408      2.00000
     43     -23.4495      2.00000
     44     -23.1923      2.00000
     45     -23.1919      2.00000
     46     -23.0882      2.00000
     47     -23.0852      2.00000
     48     -22.3539      2.00000
     49     -22.3518      2.00000
     50     -22.2115      2.00000
     51     -20.5458      2.00000
     52     -20.5437      2.00000
     53     -20.4667      2.00000
     54     -20.4650      2.00000
     55     -20.4327      2.00000
     56     -20.4317      2.00000
     57     -20.3526      2.00000
     58     -20.3455      2.00000
     59     -20.2001      2.00000
     60     -20.1943      2.00000
     61     -19.8260      2.00000
     62     -19.8249      2.00000
     63     -18.6342      2.00000
     64     -18.0964      2.00000
     65     -17.2877      2.00000
     66     -17.0488      2.00000
     67     -16.9822      2.00000
     68     -15.9892      2.00000
     69     -15.9877      2.00000
     70     -15.9002      2.00000
     71     -15.5582      2.00000
     72     -15.5553      2.00000
     73     -15.4908      2.00000
     74     -15.2619      2.00000
     75     -15.2596      2.00000
     76     -15.2570      2.00000
     77     -14.9881      2.00000
     78     -14.8339      2.00000
     79     -14.8077      2.00000
     80     -14.7908      2.00000
     81     -14.7406      2.00000
     82     -14.7383      2.00000
     83     -14.7111      2.00000
     84     -14.6545      2.00000
     85     -14.5405      2.00000
     86     -14.5207      2.00000
     87     -14.4501      2.00000
     88     -14.2998      2.00000
     89     -14.2811      2.00000
     90     -13.8998      2.00000
     91     -13.8913      2.00000
     92     -13.6590      2.00000
     93     -13.6507      2.00000
     94     -13.5710      2.00000
     95     -13.5368      2.00000
     96     -13.4083      2.00000
     97     -13.4003      2.00000
     98     -13.3943      2.00000
     99     -13.3769      2.00000
    100     -13.3363      2.00000
    101     -13.3251      2.00000
    102     -13.3146      2.00000
    103     -13.2823      2.00000
    104     -13.2288      2.00000
    105     -13.1227      2.00000
    106     -13.0389      2.00000
    107     -12.8233      2.00000
    108     -12.6772      2.00000
    109     -12.5897      2.00000
    110     -12.4796      2.00000
    111     -12.4085      2.00000
    112     -12.3452      2.00000
    113     -12.3155      2.00000
    114     -12.3012      2.00000
    115     -12.0712      2.00000
    116     -12.0711      2.00000
    117     -12.0312      2.00000
    118     -12.0176      2.00000
    119     -11.8887      2.00000
    120     -11.5882      2.00000
    121     -11.5775      2.00000
    122     -11.4915      2.00000
    123     -11.4789      2.00000
    124     -11.3788      2.00000
    125     -11.3297      2.00000
    126     -11.2859      2.00000
    127     -11.1910      2.00000
    128     -11.1826      2.00000
    129     -11.1457      2.00000
    130     -11.1422      2.00000
    131     -11.0959      2.00000
    132     -11.0767      2.00000
    133     -10.9909      2.00000
    134     -10.9864      2.00000
    135     -10.8411      2.00000
    136     -10.8354      2.00000
    137     -10.7663      2.00000
    138     -10.6613      2.00000
    139     -10.6069      2.00000
    140     -10.4386      2.00000
    141     -10.0530      2.00000
    142     -10.0371      2.00000
    143     -10.0296      2.00000
    144      -9.9973      2.00000
    145      -9.9711      2.00000
    146      -9.7859      2.00000
    147      -9.5045      2.00000
    148      -9.5040      2.00000
    149      -9.4201      2.00000
    150      -9.4024      2.00000
    151      -9.1545      2.00000
    152      -9.0886      2.00000
    153      -9.0779      2.00000
    154      -9.0482      2.00000
    155      -8.9749      2.00000
    156      -8.8739      2.00000
    157      -8.8571      2.00000
    158      -8.8113      2.00000
    159      -8.7854      2.00000
    160      -8.7336      2.00000
    161      -8.6915      2.00000
    162      -8.6647      2.00000
    163      -8.6180      2.00000
    164      -8.5208      2.00000
    165      -8.4631      2.00000
    166      -8.4474      2.00000
    167      -8.4124      2.00000
    168      -8.3628      2.00000
    169      -8.3420      2.00000
    170      -8.2810      2.00000
    171      -8.2672      2.00000
    172      -8.2559      2.00000
    173      -8.2106      2.00000
    174      -8.1863      2.00000
    175      -8.1694      2.00000
    176      -8.1316      2.00000
    177      -7.9924      2.00000
    178      -7.9635      2.00000
    179      -7.9249      2.00000
    180      -7.8563      2.00000
    181      -7.7957      2.00000
    182      -7.7455      2.00000
    183      -7.7024      2.00000
    184      -7.7000      2.00000
    185      -7.5840      2.00000
    186      -7.5704      2.00000
    187      -7.5548      2.00000
    188      -7.4302      2.00000
    189      -7.4186      2.00000
    190      -7.3992      2.00000
    191      -7.3982      2.00000
    192      -7.2144      2.00000
    193      -7.2128      2.00000
    194      -7.1683      2.00000
    195      -7.1470      2.00000
    196      -7.1368      2.00000
    197      -7.1338      2.00000
    198      -7.0002      2.00000
    199      -6.9625      2.00000
    200      -6.9266      2.00000
    201      -6.9201      2.00000
    202      -6.7643      2.00000
    203      -6.7474      2.00000
    204      -6.7145      2.00000
    205      -6.6336      2.00000
    206      -6.6158      2.00000
    207      -6.5464      2.00000
    208      -6.5170      2.00000
    209      -6.4993      2.00000
    210      -6.4674      2.00000
    211      -6.4512      2.00000
    212      -6.3694      2.00000
    213      -6.3435      2.00000
    214      -6.3096      2.00000
    215      -6.2851      2.00000
    216      -6.2573      2.00000
    217      -6.1632      2.00000
    218      -6.1004      2.00000
    219      -6.0927      2.00000
    220      -6.0685      2.00000
    221      -6.0523      2.00000
    222      -5.8896      2.00000
    223      -5.8559      2.00000
    224      -5.6321      2.00000
    225      -5.6139      2.00000
    226      -5.5339      2.00000
    227      -5.5246      2.00000
    228      -5.4141      2.00000
    229      -5.3667      2.00000
    230      -5.3293      2.00000
    231      -5.3216      2.00000
    232      -5.2718      2.00000
    233      -5.2628      2.00000
    234      -5.2047      2.00000
    235      -5.1368      2.00000
    236      -5.0289      2.00000
    237      -4.9234      2.00000
    238      -4.7871      2.00000
    239      -4.6581      2.00000
    240      -4.6139      2.00000
    241      -4.5443      2.00000
    242      -4.5290      2.00000
    243      -4.4376      2.00000
    244      -4.4145      2.00000
    245      -4.3927      2.00000
    246      -4.3922      2.00000
    247      -4.2919      2.00000
    248      -4.2751      2.00000
    249      -4.1927      2.00000
    250      -4.1831      2.00000
    251      -4.1563      2.00000
    252      -4.1296      2.00000
    253      -4.0864      2.00000
    254      -4.0485      2.00000
    255      -4.0420      2.00000
    256      -3.9959      2.00000
    257      -3.9641      2.00000
    258      -3.9362      2.00000
    259      -3.8948      2.00000
    260      -3.8897      2.00000
    261      -3.8548      2.00000
    262      -3.8269      2.00000
    263      -3.8050      2.00000
    264      -3.7717      2.00000
    265      -3.7620      2.00000
    266      -3.7200      2.00000
    267      -3.7024      2.00000
    268      -3.5651      2.00000
    269      -2.4663      2.00000
    270      -2.4502      2.00000
    271      -2.3695      2.00000
    272      -2.3640      2.00000
    273      -2.3113      2.00000
    274      -2.2911      2.00000
    275      -2.2270      2.00000
    276      -2.1905      2.00000
    277      -2.1760      1.99999
    278      -2.1292      1.99757
    279      -2.1013      1.97508
    280      -2.0307      1.19597
    281      -2.0081      0.69514
    282      -1.8229      0.00000
    283      -1.0509      0.00000
    284      -0.6925      0.00000
    285      -0.2188      0.00000
    286      -0.2121      0.00000
    287      -0.0192      0.00000
    288       0.1048      0.00000
    289       0.2593      0.00000
    290       0.5543      0.00000
    291       0.6459      0.00000
    292       0.7711      0.00000
    293       0.7791      0.00000
    294       1.1713      0.00000
    295       1.3454      0.00000
    296       1.3746      0.00000
    297       1.5009      0.00000
    298       1.5053      0.00000
    299       1.6231      0.00000
    300       1.6563      0.00000
    301       1.6582      0.00000
    302       1.7320      0.00000
    303       1.8318      0.00000
    304       1.8743      0.00000
    305       1.9998      0.00000
    306       2.0137      0.00000
    307       2.1017      0.00000
    308       2.1320      0.00000
    309       2.2170      0.00000
    310       2.2595      0.00000
    311       2.3156      0.00000
    312       2.4040      0.00000
    313       2.4633      0.00000
    314       2.5144      0.00000
    315       2.5651      0.00000
    316       2.5804      0.00000
    317       2.6201      0.00000
    318       2.6642      0.00000
    319       2.6722      0.00000
    320       2.6996      0.00000
    321       2.7571      0.00000
    322       2.8557      0.00000
    323       2.8598      0.00000
    324       2.8601      0.00000
    325       2.8864      0.00000
    326       2.9428      0.00000
    327       2.9991      0.00000
    328       3.0234      0.00000
    329       3.0610      0.00000
    330       3.1131      0.00000
    331       3.1498      0.00000
    332       3.1963      0.00000
    333       3.2057      0.00000
    334       3.2061      0.00000
    335       3.2816      0.00000
    336       3.2929      0.00000
    337       3.3284      0.00000
    338       3.3634      0.00000
    339       3.3959      0.00000
    340       3.5027      0.00000
    341       3.5359      0.00000
    342       3.5824      0.00000
    343       3.6374      0.00000
    344       3.6733      0.00000
    345       3.6981      0.00000
    346       3.6985      0.00000
    347       3.7220      0.00000
    348       3.7810      0.00000
    349       3.8632      0.00000
    350       3.9154      0.00000
    351       3.9474      0.00000
    352       4.0219      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0310      2.00000
      2     -31.9276      2.00000
      3     -31.2233      2.00000
      4     -31.2232      2.00000
      5     -30.0673      2.00000
      6     -29.8392      2.00000
      7     -29.8383      2.00000
      8     -29.7660      2.00000
      9     -28.8314      2.00000
     10     -28.8256      2.00000
     11     -28.5916      2.00000
     12     -28.5866      2.00000
     13     -26.9374      2.00000
     14     -26.5301      2.00000
     15     -26.5241      2.00000
     16     -26.0435      2.00000
     17     -26.0424      2.00000
     18     -25.7092      2.00000
     19     -25.3588      2.00000
     20     -25.3455      2.00000
     21     -25.0948      2.00000
     22     -25.0899      2.00000
     23     -24.7693      2.00000
     24     -24.7682      2.00000
     25     -24.6790      2.00000
     26     -24.6355      2.00000
     27     -24.6088      2.00000
     28     -24.6008      2.00000
     29     -24.5807      2.00000
     30     -24.5787      2.00000
     31     -24.5193      2.00000
     32     -24.5151      2.00000
     33     -24.4962      2.00000
     34     -24.4064      2.00000
     35     -24.4039      2.00000
     36     -24.3451      2.00000
     37     -24.3108      2.00000
     38     -24.3108      2.00000
     39     -24.2879      2.00000
     40     -24.1264      2.00000
     41     -23.6443      2.00000
     42     -23.6408      2.00000
     43     -23.4495      2.00000
     44     -23.1922      2.00000
     45     -23.1919      2.00000
     46     -23.0887      2.00000
     47     -23.0858      2.00000
     48     -22.3532      2.00000
     49     -22.3511      2.00000
     50     -22.2115      2.00000
     51     -20.5457      2.00000
     52     -20.5435      2.00000
     53     -20.4674      2.00000
     54     -20.4657      2.00000
     55     -20.4328      2.00000
     56     -20.4318      2.00000
     57     -20.3524      2.00000
     58     -20.3453      2.00000
     59     -20.2000      2.00000
     60     -20.1942      2.00000
     61     -19.8259      2.00000
     62     -19.8248      2.00000
     63     -18.6341      2.00000
     64     -18.0962      2.00000
     65     -17.2879      2.00000
     66     -17.0491      2.00000
     67     -16.9819      2.00000
     68     -15.9888      2.00000
     69     -15.9877      2.00000
     70     -15.9001      2.00000
     71     -15.5592      2.00000
     72     -15.5548      2.00000
     73     -15.4906      2.00000
     74     -15.2624      2.00000
     75     -15.2594      2.00000
     76     -15.2569      2.00000
     77     -14.9837      2.00000
     78     -14.8184      2.00000
     79     -14.8118      2.00000
     80     -14.8014      2.00000
     81     -14.7409      2.00000
     82     -14.7394      2.00000
     83     -14.7111      2.00000
     84     -14.6580      2.00000
     85     -14.5506      2.00000
     86     -14.5090      2.00000
     87     -14.4466      2.00000
     88     -14.3026      2.00000
     89     -14.2865      2.00000
     90     -13.9016      2.00000
     91     -13.8935      2.00000
     92     -13.6604      2.00000
     93     -13.6506      2.00000
     94     -13.5713      2.00000
     95     -13.5367      2.00000
     96     -13.4086      2.00000
     97     -13.4003      2.00000
     98     -13.3926      2.00000
     99     -13.3814      2.00000
    100     -13.3363      2.00000
    101     -13.3256      2.00000
    102     -13.3155      2.00000
    103     -13.2768      2.00000
    104     -13.2306      2.00000
    105     -13.1072      2.00000
    106     -13.0135      2.00000
    107     -12.8236      2.00000
    108     -12.6967      2.00000
    109     -12.6086      2.00000
    110     -12.4744      2.00000
    111     -12.4265      2.00000
    112     -12.3792      2.00000
    113     -12.2516      2.00000
    114     -12.2054      2.00000
    115     -12.1675      2.00000
    116     -12.1139      2.00000
    117     -12.0194      2.00000
    118     -12.0151      2.00000
    119     -11.8812      2.00000
    120     -11.5873      2.00000
    121     -11.5833      2.00000
    122     -11.5028      2.00000
    123     -11.4922      2.00000
    124     -11.3866      2.00000
    125     -11.3246      2.00000
    126     -11.2856      2.00000
    127     -11.1723      2.00000
    128     -11.1720      2.00000
    129     -11.1377      2.00000
    130     -11.1321      2.00000
    131     -11.0770      2.00000
    132     -11.0737      2.00000
    133     -10.9847      2.00000
    134     -10.9807      2.00000
    135     -10.8711      2.00000
    136     -10.8491      2.00000
    137     -10.7800      2.00000
    138     -10.6628      2.00000
    139     -10.6125      2.00000
    140     -10.4379      2.00000
    141     -10.0540      2.00000
    142     -10.0366      2.00000
    143     -10.0317      2.00000
    144      -9.9983      2.00000
    145      -9.9730      2.00000
    146      -9.7664      2.00000
    147      -9.5106      2.00000
    148      -9.5034      2.00000
    149      -9.3613      2.00000
    150      -9.3328      2.00000
    151      -9.1625      2.00000
    152      -9.1044      2.00000
    153      -9.0808      2.00000
    154      -9.0466      2.00000
    155      -9.0297      2.00000
    156      -8.9125      2.00000
    157      -8.9042      2.00000
    158      -8.7855      2.00000
    159      -8.7718      2.00000
    160      -8.7383      2.00000
    161      -8.7037      2.00000
    162      -8.6390      2.00000
    163      -8.6057      2.00000
    164      -8.5592      2.00000
    165      -8.4958      2.00000
    166      -8.4033      2.00000
    167      -8.3887      2.00000
    168      -8.3652      2.00000
    169      -8.3317      2.00000
    170      -8.2996      2.00000
    171      -8.2949      2.00000
    172      -8.2634      2.00000
    173      -8.1979      2.00000
    174      -8.1676      2.00000
    175      -8.1636      2.00000
    176      -8.1111      2.00000
    177      -7.9857      2.00000
    178      -7.9503      2.00000
    179      -7.9217      2.00000
    180      -7.8558      2.00000
    181      -7.7964      2.00000
    182      -7.7525      2.00000
    183      -7.6749      2.00000
    184      -7.6689      2.00000
    185      -7.6278      2.00000
    186      -7.5810      2.00000
    187      -7.5260      2.00000
    188      -7.4323      2.00000
    189      -7.4284      2.00000
    190      -7.4109      2.00000
    191      -7.4006      2.00000
    192      -7.2181      2.00000
    193      -7.2179      2.00000
    194      -7.1811      2.00000
    195      -7.1652      2.00000
    196      -7.1203      2.00000
    197      -7.1114      2.00000
    198      -7.0070      2.00000
    199      -6.9592      2.00000
    200      -6.9300      2.00000
    201      -6.9193      2.00000
    202      -6.7882      2.00000
    203      -6.7615      2.00000
    204      -6.7405      2.00000
    205      -6.6388      2.00000
    206      -6.6097      2.00000
    207      -6.5004      2.00000
    208      -6.4931      2.00000
    209      -6.4793      2.00000
    210      -6.4752      2.00000
    211      -6.4418      2.00000
    212      -6.3586      2.00000
    213      -6.3582      2.00000
    214      -6.3510      2.00000
    215      -6.3344      2.00000
    216      -6.2914      2.00000
    217      -6.1696      2.00000
    218      -6.0791      2.00000
    219      -6.0710      2.00000
    220      -6.0579      2.00000
    221      -6.0222      2.00000
    222      -5.8895      2.00000
    223      -5.8529      2.00000
    224      -5.6523      2.00000
    225      -5.6345      2.00000
    226      -5.5217      2.00000
    227      -5.4879      2.00000
    228      -5.3860      2.00000
    229      -5.3684      2.00000
    230      -5.3271      2.00000
    231      -5.3152      2.00000
    232      -5.2698      2.00000
    233      -5.2631      2.00000
    234      -5.2166      2.00000
    235      -5.1484      2.00000
    236      -5.0504      2.00000
    237      -4.9315      2.00000
    238      -4.7871      2.00000
    239      -4.6552      2.00000
    240      -4.6055      2.00000
    241      -4.5579      2.00000
    242      -4.5137      2.00000
    243      -4.4718      2.00000
    244      -4.4283      2.00000
    245      -4.4039      2.00000
    246      -4.3589      2.00000
    247      -4.3298      2.00000
    248      -4.2746      2.00000
    249      -4.1963      2.00000
    250      -4.1957      2.00000
    251      -4.1375      2.00000
    252      -4.1134      2.00000
    253      -4.0857      2.00000
    254      -4.0529      2.00000
    255      -4.0283      2.00000
    256      -3.9928      2.00000
    257      -3.9896      2.00000
    258      -3.9318      2.00000
    259      -3.9069      2.00000
    260      -3.8853      2.00000
    261      -3.8742      2.00000
    262      -3.8377      2.00000
    263      -3.8261      2.00000
    264      -3.7720      2.00000
    265      -3.7566      2.00000
    266      -3.7113      2.00000
    267      -3.7073      2.00000
    268      -3.5643      2.00000
    269      -2.4660      2.00000
    270      -2.4498      2.00000
    271      -2.3412      2.00000
    272      -2.3390      2.00000
    273      -2.3076      2.00000
    274      -2.2942      2.00000
    275      -2.2307      2.00000
    276      -2.1763      1.99999
    277      -2.0981      1.96867
    278      -2.0719      1.84219
    279      -2.0663      1.79056
    280      -2.0416      1.42039
    281      -2.0271      1.11445
    282      -1.5857      0.00000
    283      -1.3371      0.00000
    284      -0.7504      0.00000
    285      -0.6711      0.00000
    286      -0.6557      0.00000
    287       0.3167      0.00000
    288       0.3830      0.00000
    289       0.6277      0.00000
    290       0.7066      0.00000
    291       0.7781      0.00000
    292       0.8670      0.00000
    293       0.9844      0.00000
    294       1.0837      0.00000
    295       1.1651      0.00000
    296       1.2276      0.00000
    297       1.2897      0.00000
    298       1.4487      0.00000
    299       1.6261      0.00000
    300       1.6936      0.00000
    301       1.7578      0.00000
    302       1.9113      0.00000
    303       1.9235      0.00000
    304       2.0080      0.00000
    305       2.0284      0.00000
    306       2.0998      0.00000
    307       2.1086      0.00000
    308       2.1492      0.00000
    309       2.1807      0.00000
    310       2.3103      0.00000
    311       2.3958      0.00000
    312       2.4034      0.00000
    313       2.4655      0.00000
    314       2.5051      0.00000
    315       2.5201      0.00000
    316       2.5826      0.00000
    317       2.6005      0.00000
    318       2.6627      0.00000
    319       2.6691      0.00000
    320       2.7106      0.00000
    321       2.7264      0.00000
    322       2.7543      0.00000
    323       2.8140      0.00000
    324       2.8221      0.00000
    325       2.8783      0.00000
    326       2.8830      0.00000
    327       2.8870      0.00000
    328       2.9550      0.00000
    329       3.0434      0.00000
    330       3.0886      0.00000
    331       3.1012      0.00000
    332       3.1224      0.00000
    333       3.1706      0.00000
    334       3.2745      0.00000
    335       3.2946      0.00000
    336       3.2994      0.00000
    337       3.3657      0.00000
    338       3.4021      0.00000
    339       3.4372      0.00000
    340       3.4720      0.00000
    341       3.5481      0.00000
    342       3.5894      0.00000
    343       3.5972      0.00000
    344       3.6366      0.00000
    345       3.6635      0.00000
    346       3.7179      0.00000
    347       3.7443      0.00000
    348       3.7693      0.00000
    349       3.8123      0.00000
    350       3.8527      0.00000
    351       3.8855      0.00000
    352       3.9187      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.668  -0.224   0.000  -0.003   0.002   0.000  -0.003   0.002
 -0.224  -1.912   0.000  -0.005   0.003   0.000  -0.005   0.003
  0.000   0.000 -17.185  -0.000   0.000 -16.923  -0.000   0.000
 -0.003  -0.005  -0.000 -17.198  -0.005  -0.000 -16.936  -0.005
  0.002   0.003   0.000  -0.005 -17.202   0.000  -0.005 -16.939
  0.000   0.000 -16.923  -0.000   0.000 -16.658  -0.000   0.000
 -0.003  -0.005  -0.000 -16.936  -0.005  -0.000 -16.671  -0.004
  0.002   0.003   0.000  -0.005 -16.939   0.000  -0.004 -16.674
  0.000   0.000   0.003   0.000   0.000   0.003   0.000   0.000
 -0.000  -0.000  -0.004   0.000   0.000  -0.004   0.000   0.000
 -0.002  -0.001  -0.000  -0.006  -0.002  -0.000  -0.005  -0.002
 -0.004  -0.001   0.000   0.003  -0.004   0.000   0.003  -0.004
 -0.007  -0.001  -0.000   0.000   0.003  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.000  -0.074   0.054   0.000   0.075  -0.054   0.000   0.000   0.002   0.003   0.005
 -0.004   0.232   0.000   0.139  -0.149   0.000  -0.097   0.116   0.000   0.000  -0.006  -0.016  -0.018
  0.000   0.000   4.199   0.000   0.000  -2.093   0.000   0.000  -0.065   0.072   0.000   0.000   0.000
 -0.074   0.139   0.000   3.119  -0.550   0.000  -1.173   0.487   0.000   0.000   0.030  -0.026  -0.046
  0.054  -0.149   0.000  -0.550   2.756   0.000   0.487  -0.851   0.000   0.000   0.018  -0.017   0.013
  0.000   0.000  -2.093   0.000   0.000   2.002   0.000   0.000   0.054  -0.057   0.000   0.000   0.000
  0.075  -0.097   0.000  -1.173   0.487   0.000   1.236  -0.426   0.000   0.000  -0.017   0.019   0.041
 -0.054   0.116   0.000   0.487  -0.851   0.000  -0.426   0.956   0.000   0.000  -0.013   0.021  -0.016
  0.000   0.000  -0.065   0.000   0.000   0.054   0.000   0.000   0.008  -0.003   0.000   0.000   0.000
  0.000   0.000   0.072   0.000   0.000  -0.057   0.000   0.000  -0.003   0.013   0.000   0.000   0.000
  0.002  -0.006   0.000   0.030   0.018   0.000  -0.017  -0.013   0.000   0.000   0.002  -0.001   0.000
  0.003  -0.016   0.000  -0.026  -0.017   0.000   0.019   0.021   0.000   0.000  -0.001   0.004   0.001
  0.005  -0.018   0.000  -0.046   0.013   0.000   0.041  -0.016   0.000   0.000   0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194938
  Edisp (eV):   -8.70693

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   98441.43626 97082.29296************     0.00000    -0.00000    32.34257
  Hartree107461.02259106697.47784-95508.00721     0.00000    -0.00000   140.64988
  E(xc)   -2500.93834 -2504.09484 -2502.54600    -0.00000    -0.00000     0.83147
  Local  ************************196850.64465    -0.00000     0.00000  -169.20090
  n-local  -661.23721  -672.56812  -678.09611     0.00000     0.00000   -12.19628
  augment   146.95768   160.00429   160.57904    -0.00000    -0.00000    -0.88447
  Kinetic 10091.47489 10304.17573 10276.38301    -0.00000     0.00000    10.35589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.80928    -9.07759    -7.01932    -0.00000     0.00000    -0.01899
  -------------------------------------------------------------------------------------
  Total       4.85028     4.96598    -8.72085     0.00000     0.00000     1.87918
  in kB       2.10911     2.15942    -3.79220     0.00000     0.00000     0.81715
  external pressure =        0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.141E+03 -.831E-11 0.830E+03   -.139E+03 0.329E-13 -.831E+03   -.138E+01 0.000E+00 0.179E+01   -.120E+00 0.667E-12 -.659E-01
   -.129E+03 -.227E-12 -.366E+02   0.129E+03 0.141E-12 0.333E+02   0.394E+00 0.000E+00 0.359E+01   0.301E-01 0.817E-12 -.351E+00
   0.585E+02 -.799E+02 0.127E+03   -.587E+02 0.791E+02 -.130E+03   0.196E+00 0.635E+00 0.355E+01   0.112E-01 0.972E-01 -.422E+00
   0.585E+02 0.799E+02 0.127E+03   -.587E+02 -.791E+02 -.130E+03   0.196E+00 -.635E+00 0.355E+01   0.112E-01 -.972E-01 -.422E+00
   -.932E+02 0.566E-13 0.241E+02   0.944E+02 0.142E-13 -.263E+02   -.997E+00 0.000E+00 0.245E+01   -.872E-02 -.566E-12 -.275E+00
   0.102E+03 0.150E-11 0.830E+03   -.101E+03 -.435E-13 -.833E+03   -.823E+00 0.000E+00 0.359E+01   0.243E+00 -.628E-12 -.410E+00
   -.599E+02 -.982E+02 0.777E+03   0.599E+02 0.983E+02 -.780E+03   -.272E+00 0.191E+00 0.356E+01   0.246E+00 -.215E+00 -.265E+00
   -.599E+02 0.982E+02 0.777E+03   0.599E+02 -.983E+02 -.780E+03   -.272E+00 -.191E+00 0.356E+01   0.246E+00 0.215E+00 -.265E+00
   0.576E+01 0.339E+01 0.917E+02   -.576E+01 -.377E+01 -.933E+02   0.178E+00 0.599E-02 0.127E+01   -.133E-01 0.282E-01 -.466E-01
   0.576E+01 -.339E+01 0.917E+02   -.576E+01 0.377E+01 -.933E+02   0.178E+00 -.599E-02 0.127E+01   -.133E-01 -.282E-01 -.466E-01
   0.676E+01 0.149E+02 -.229E+03   -.669E+01 -.144E+02 0.228E+03   0.111E+00 -.331E+00 0.116E+01   -.123E-01 0.555E-01 -.602E-01
   0.676E+01 -.149E+02 -.229E+03   -.669E+01 0.144E+02 0.228E+03   0.111E+00 0.331E+00 0.116E+01   -.123E-01 -.555E-01 -.602E-01
   0.124E+02 0.139E-12 -.236E+03   -.131E+02 -.164E-13 0.235E+03   0.501E+00 0.000E+00 0.108E+01   -.432E-02 0.135E-12 -.297E-01
   0.306E+02 -.584E-13 -.278E+03   -.306E+02 0.738E-13 0.277E+03   -.244E+00 0.000E+00 0.146E+01   0.383E-01 -.421E-13 -.944E-01
   0.244E+01 -.224E+02 -.198E+03   -.297E+01 0.208E+02 0.199E+03   0.440E+00 0.144E+01 -.775E-01   0.540E-02 0.326E-01 -.460E-01
   0.244E+01 0.224E+02 -.198E+03   -.297E+01 -.208E+02 0.199E+03   0.440E+00 -.144E+01 -.775E-01   0.540E-02 -.326E-01 -.460E-01
   0.124E+02 0.606E+01 -.366E+03   -.979E+01 -.668E+01 0.359E+03   -.255E+01 0.839E-01 0.668E+01   -.246E-01 0.690E-01 -.163E+00
   0.124E+02 -.606E+01 -.366E+03   -.979E+01 0.668E+01 0.359E+03   -.255E+01 -.839E-01 0.668E+01   -.246E-01 -.690E-01 -.163E+00
   0.164E+02 -.145E+02 -.399E+03   -.134E+02 0.152E+02 0.394E+03   -.289E+01 -.699E+00 0.545E+01   0.460E-01 0.130E+00 -.250E+00
   0.164E+02 0.145E+02 -.399E+03   -.134E+02 -.152E+02 0.394E+03   -.289E+01 0.699E+00 0.545E+01   0.460E-01 -.130E+00 -.250E+00
   0.844E+01 0.579E+01 0.756E+03   -.857E+01 -.624E+01 -.761E+03   0.195E+00 0.783E+00 0.564E+01   -.176E-01 -.100E+00 0.246E-01
   0.844E+01 -.579E+01 0.756E+03   -.857E+01 0.624E+01 -.761E+03   0.195E+00 -.783E+00 0.564E+01   -.176E-01 0.100E+00 0.246E-01
   -.345E+01 0.293E+02 0.724E+03   0.209E+01 -.288E+02 -.727E+03   0.106E+01 -.626E+00 0.342E+01   0.896E-01 -.460E-01 -.337E+00
   -.345E+01 -.293E+02 0.724E+03   0.209E+01 0.288E+02 -.727E+03   0.106E+01 0.626E+00 0.342E+01   0.896E-01 0.460E-01 -.337E+00
   0.947E+02 -.483E-12 0.235E+02   -.946E+02 0.148E-12 -.237E+02   -.139E+00 0.000E+00 0.356E+00   0.851E-02 0.330E-12 -.280E+00
   -.436E+02 0.768E-12 -.625E+03   0.438E+02 0.154E-12 0.625E+03   -.376E+00 0.000E+00 0.522E+00   -.732E-01 -.457E-13 -.222E+00
   -.514E+02 -.100E+03 -.207E+03   0.517E+02 0.100E+03 0.206E+03   -.272E+00 0.912E-01 0.922E+00   0.258E-01 0.579E-01 -.223E+00
   -.514E+02 0.100E+03 -.207E+03   0.517E+02 -.100E+03 0.206E+03   -.272E+00 -.912E-01 0.922E+00   0.258E-01 -.579E-01 -.223E+00
   0.729E+01 0.103E-11 0.283E+03   -.556E+01 -.657E-13 -.286E+03   -.151E+01 0.000E+00 0.274E+01   -.495E-01 -.783E-12 -.271E+00
   0.402E+02 0.917E-12 0.704E+03   -.407E+02 -.195E-13 -.706E+03   0.466E+00 0.000E+00 0.123E+01   0.127E-01 -.823E-12 -.173E+00
   -.335E+01 -.800E+02 0.417E+03   0.288E+01 0.802E+02 -.418E+03   0.489E+00 0.184E-02 0.113E+01   -.343E-01 -.118E+00 -.242E+00
   -.335E+01 0.800E+02 0.417E+03   0.288E+01 -.802E+02 -.418E+03   0.489E+00 -.184E-02 0.113E+01   -.343E-01 0.118E+00 -.242E+00
   -.354E+02 -.215E+03 -.750E+03   0.359E+02 0.244E+03 0.777E+03   -.562E+00 -.292E+02 -.268E+02   0.476E-01 0.146E+00 -.165E+00
   -.354E+02 0.215E+03 -.750E+03   0.359E+02 -.244E+03 0.777E+03   -.562E+00 0.292E+02 -.268E+02   0.476E-01 -.146E+00 -.165E+00
   -.385E+02 0.249E+03 -.643E+03   0.374E+02 -.283E+03 0.661E+03   0.122E+01 0.343E+02 -.178E+02   -.386E-01 0.104E+00 -.174E+00
   -.385E+02 -.249E+03 -.643E+03   0.374E+02 0.283E+03 0.661E+03   0.122E+01 -.343E+02 -.178E+02   -.386E-01 -.104E+00 -.174E+00
   0.260E+03 -.398E+02 -.318E+03   -.299E+03 0.479E+02 0.306E+03   0.391E+02 -.821E+01 0.130E+02   -.102E-01 0.657E-01 -.176E+00
   0.260E+03 0.398E+02 -.318E+03   -.299E+03 -.479E+02 0.306E+03   0.391E+02 0.821E+01 0.130E+02   -.102E-01 -.657E-01 -.176E+00
   -.589E+02 -.172E+03 -.662E+03   0.735E+02 0.195E+03 0.682E+03   -.144E+02 -.233E+02 -.195E+02   -.224E-01 0.486E-01 -.124E+00
   -.589E+02 0.172E+03 -.662E+03   0.735E+02 -.195E+03 0.682E+03   -.144E+02 0.233E+02 -.195E+02   -.224E-01 -.486E-01 -.124E+00
   -.558E+02 0.186E+03 -.625E+03   0.704E+02 -.217E+03 0.640E+03   -.148E+02 0.311E+02 -.140E+02   0.126E+00 0.123E+00 -.314E+00
   -.558E+02 -.186E+03 -.625E+03   0.704E+02 0.217E+03 0.640E+03   -.148E+02 -.311E+02 -.140E+02   0.126E+00 -.123E+00 -.314E+00
   0.253E+03 0.199E+02 -.379E+03   -.292E+03 -.259E+02 0.368E+03   0.391E+02 0.593E+01 0.104E+02   -.435E-02 0.136E+00 -.276E+00
   0.253E+03 -.199E+02 -.379E+03   -.292E+03 0.259E+02 0.368E+03   0.391E+02 -.593E+01 0.104E+02   -.435E-02 -.136E+00 -.276E+00
   -.121E+03 -.277E+02 0.769E+02   0.147E+03 0.290E+02 -.123E+03   -.262E+02 -.131E+01 0.471E+02   -.174E-01 0.536E-01 -.186E+00
   -.121E+03 0.277E+02 0.769E+02   0.147E+03 -.290E+02 -.123E+03   -.262E+02 0.131E+01 0.471E+02   -.174E-01 -.536E-01 -.186E+00
   -.111E+03 -.131E+02 0.684E+02   0.134E+03 0.159E+02 -.115E+03   -.235E+02 -.279E+01 0.473E+02   0.369E-01 0.921E-01 -.230E+00
   -.111E+03 0.131E+02 0.684E+02   0.134E+03 -.159E+02 -.115E+03   -.235E+02 0.279E+01 0.473E+02   0.369E-01 -.921E-01 -.230E+00
   0.773E+02 0.322E-12 -.605E+03   -.566E+02 0.240E-12 0.625E+03   -.206E+02 0.000E+00 -.196E+02   -.158E+00 -.225E-12 -.472E+00
   0.806E+01 0.916E+02 -.934E+01   -.962E+01 -.534E+02 0.931E+01   0.165E+01 -.383E+02 0.144E+00   -.231E-01 0.771E-01 -.207E+00
   0.806E+01 -.916E+02 -.934E+01   -.962E+01 0.534E+02 0.931E+01   0.165E+01 0.383E+02 0.144E+00   -.231E-01 -.771E-01 -.207E+00
   -.936E+02 -.395E+02 -.808E+03   0.112E+03 0.221E+02 0.838E+03   -.182E+02 0.169E+02 -.293E+02   -.796E-02 0.120E+00 -.984E-01
   -.936E+02 0.395E+02 -.808E+03   0.112E+03 -.221E+02 0.838E+03   -.182E+02 -.169E+02 -.293E+02   -.796E-02 -.120E+00 -.984E-01
   -.925E+02 0.570E+01 -.719E+03   0.978E+02 0.242E+02 0.732E+03   -.534E+01 -.305E+02 -.126E+02   0.169E-01 0.102E+00 -.143E+00
   -.925E+02 -.570E+01 -.719E+03   0.978E+02 -.242E+02 0.732E+03   -.534E+01 0.305E+02 -.126E+02   0.169E-01 -.102E+00 -.143E+00
   0.166E+02 0.534E+02 0.852E+02   -.389E+02 -.372E+02 -.111E+03   0.224E+02 -.166E+02 0.259E+02   0.190E-01 0.639E-01 -.209E+00
   0.166E+02 -.534E+02 0.852E+02   -.389E+02 0.372E+02 -.111E+03   0.224E+02 0.166E+02 0.259E+02   0.190E-01 -.639E-01 -.209E+00
   -.966E+00 0.721E-14 0.590E+03   -.251E+02 0.493E-13 -.628E+03   0.259E+02 0.000E+00 0.384E+02   0.719E-01 0.207E-12 -.133E+00
   0.351E+02 -.250E+03 0.948E+03   -.453E+02 0.292E+03 -.971E+03   0.101E+02 -.414E+02 0.235E+02   0.113E+00 -.290E+00 0.296E-01
   0.351E+02 0.250E+03 0.948E+03   -.453E+02 -.292E+03 -.971E+03   0.101E+02 0.414E+02 0.235E+02   0.113E+00 0.290E+00 0.296E-01
   0.333E+02 0.321E+03 0.775E+03   -.436E+02 -.366E+03 -.774E+03   0.106E+02 0.460E+02 -.431E+00   -.901E-01 -.169E+00 -.180E-01
   0.333E+02 -.321E+03 0.775E+03   -.436E+02 0.366E+03 -.774E+03   0.106E+02 -.460E+02 -.431E+00   -.901E-01 0.169E+00 -.180E-01
   -.237E+03 -.478E+02 0.978E+03   0.279E+03 0.541E+02 -.100E+04   -.420E+02 -.635E+01 0.244E+02   0.123E+00 -.961E-01 -.293E-01
   -.237E+03 0.478E+02 0.978E+03   0.279E+03 -.541E+02 -.100E+04   -.420E+02 0.635E+01 0.244E+02   0.123E+00 0.961E-01 -.293E-01
   0.221E+03 -.122E+03 0.972E+03   -.256E+03 0.146E+03 -.997E+03   0.348E+02 -.239E+02 0.260E+02   -.116E+00 -.101E+00 -.149E-01
   0.221E+03 0.122E+03 0.972E+03   -.256E+03 -.146E+03 -.997E+03   0.348E+02 0.239E+02 0.260E+02   -.116E+00 0.101E+00 -.149E-01
   0.476E+02 0.214E+03 0.101E+04   -.564E+02 -.249E+03 -.104E+04   0.878E+01 0.347E+02 0.323E+02   0.869E-01 0.102E+00 0.890E-01
   0.476E+02 -.214E+03 0.101E+04   -.564E+02 0.249E+03 -.104E+04   0.878E+01 -.347E+02 0.323E+02   0.869E-01 -.102E+00 0.890E-01
   -.232E+03 0.630E+02 0.723E+03   0.272E+03 -.624E+02 -.728E+03   -.404E+02 -.569E+00 0.537E+01   -.278E+00 -.765E-01 -.140E+00
   -.232E+03 -.630E+02 0.723E+03   0.272E+03 0.624E+02 -.728E+03   -.404E+02 0.569E+00 0.537E+01   -.278E+00 0.765E-01 -.140E+00
   0.316E+00 -.153E+03 0.295E+03   0.293E+01 0.172E+03 -.270E+03   -.327E+01 -.201E+02 -.259E+02   -.132E-01 -.530E-01 -.478E-01
   0.316E+00 0.153E+03 0.295E+03   0.293E+01 -.172E+03 -.270E+03   -.327E+01 0.201E+02 -.259E+02   -.132E-01 0.530E-01 -.478E-01
   0.141E+03 0.858E+02 0.304E+03   -.161E+03 -.905E+02 -.272E+03   0.208E+02 0.474E+01 -.323E+02   0.162E+00 -.427E-01 -.442E+00
   0.141E+03 -.858E+02 0.304E+03   -.161E+03 0.905E+02 -.272E+03   0.208E+02 -.474E+01 -.323E+02   0.162E+00 0.427E-01 -.442E+00
   0.721E+01 -.496E-12 -.876E+03   -.375E+02 0.124E-12 0.855E+03   0.300E+02 0.000E+00 0.211E+02   0.313E+00 0.341E-13 -.927E-01
   0.498E+02 -.496E-12 -.765E+03   -.249E+02 -.712E-13 0.758E+03   -.248E+02 0.000E+00 0.704E+01   0.278E-02 0.412E-12 -.399E-01
   -.162E+02 -.552E-12 -.861E+03   -.133E+02 -.950E-14 0.838E+03   0.296E+02 0.000E+00 0.239E+02   -.275E-01 0.887E-12 -.124E-01
   -.238E+02 0.605E+02 0.374E+03   0.756E+01 -.313E+02 -.384E+03   0.161E+02 -.291E+02 0.105E+02   0.392E-01 -.580E-01 -.182E+00
   -.238E+02 -.605E+02 0.374E+03   0.756E+01 0.313E+02 -.384E+03   0.161E+02 0.291E+02 0.105E+02   0.392E-01 0.580E-01 -.182E+00
   0.924E+01 0.144E+02 -.845E+03   0.732E+01 -.391E+02 0.824E+03   -.166E+02 0.246E+02 0.212E+02   0.178E-01 0.904E-01 -.448E-01
   0.924E+01 -.144E+02 -.845E+03   0.732E+01 0.391E+02 0.824E+03   -.166E+02 -.246E+02 0.212E+02   0.178E-01 -.904E-01 -.448E-01
   0.126E+02 -.136E+02 -.843E+03   -.200E+01 0.415E+02 0.829E+03   -.107E+02 -.277E+02 0.136E+02   -.170E+00 0.348E+00 -.669E-01
   0.126E+02 0.136E+02 -.843E+03   -.200E+01 -.415E+02 0.829E+03   -.107E+02 0.277E+02 0.136E+02   -.170E+00 -.348E+00 -.669E-01
   -.270E+02 0.588E+02 0.336E+03   0.220E+02 -.337E+02 -.316E+03   0.517E+01 -.251E+02 -.194E+02   -.132E+00 -.771E-01 -.262E+00
   -.270E+02 -.588E+02 0.336E+03   0.220E+02 0.337E+02 -.316E+03   0.517E+01 0.251E+02 -.194E+02   -.132E+00 0.771E-01 -.262E+00
   0.556E+02 0.194E-11 -.267E+03   -.348E+02 -.266E-13 0.239E+03   -.207E+02 0.000E+00 0.283E+02   0.775E-02 -.901E-13 -.158E+00
   0.156E+02 0.257E-12 -.339E+00   -.149E+02 0.398E-13 -.620E+01   -.697E+00 0.000E+00 0.658E+01   -.820E-02 -.386E-14 -.625E-01
   0.739E+02 -.211E-12 -.108E+03   -.805E+02 0.334E-13 0.110E+03   0.706E+01 0.000E+00 -.123E+01   -.319E-01 -.409E-13 -.545E-01
   0.377E+02 0.474E+02 0.401E+02   -.423E+02 -.503E+02 -.431E+02   0.469E+01 0.287E+01 0.308E+01   -.492E-02 0.135E-01 -.340E-01
   0.377E+02 -.474E+02 0.401E+02   -.423E+02 0.503E+02 -.431E+02   0.469E+01 -.287E+01 0.308E+01   -.492E-02 -.135E-01 -.340E-01
   -.381E+02 0.792E+02 -.541E+02   0.428E+02 -.848E+02 0.581E+02   -.471E+01 0.550E+01 -.403E+01   -.395E-02 0.106E-01 -.336E-01
   -.381E+02 -.792E+02 -.541E+02   0.428E+02 0.848E+02 0.581E+02   -.471E+01 -.550E+01 -.403E+01   -.395E-02 -.106E-01 -.336E-01
   -.437E+02 -.314E+02 -.536E+02   0.469E+02 0.326E+02 0.486E+02   -.327E+01 -.126E+01 0.499E+01   0.104E-02 0.143E-01 -.228E-01
   -.437E+02 0.314E+02 -.536E+02   0.469E+02 -.326E+02 0.486E+02   -.327E+01 0.126E+01 0.499E+01   0.104E-02 -.143E-01 -.228E-01
   0.337E+02 -.467E+02 -.121E+03   -.406E+02 0.513E+02 0.120E+03   0.665E+01 -.449E+01 0.928E+00   -.205E-02 0.135E-01 -.164E-01
   0.337E+02 0.467E+02 -.121E+03   -.406E+02 -.513E+02 0.120E+03   0.665E+01 0.449E+01 0.928E+00   -.205E-02 -.135E-01 -.164E-01
   -.638E+02 0.479E+02 -.809E+02   0.694E+02 -.524E+02 0.788E+02   -.564E+01 0.461E+01 0.219E+01   -.226E-02 0.131E-01 -.276E-01
   -.638E+02 -.479E+02 -.809E+02   0.694E+02 0.524E+02 0.788E+02   -.564E+01 -.461E+01 0.219E+01   -.226E-02 -.131E-01 -.276E-01
   0.319E+02 0.445E+02 -.124E+03   -.382E+02 -.489E+02 0.124E+03   0.633E+01 0.455E+01 -.624E-01   0.144E-01 0.189E-01 -.275E-01
   0.319E+02 -.445E+02 -.124E+03   -.382E+02 0.489E+02 0.124E+03   0.633E+01 -.455E+01 -.624E-01   0.144E-01 -.189E-01 -.275E-01
   -.184E+00 0.804E+02 0.769E+01   0.118E+01 -.877E+02 -.735E+01   -.990E+00 0.750E+01 -.405E+00   0.137E-02 0.937E-02 -.339E-01
   -.184E+00 -.804E+02 0.769E+01   0.118E+01 0.877E+02 -.735E+01   -.990E+00 -.750E+01 -.405E+00   0.137E-02 -.937E-02 -.339E-01
   -.417E+02 -.273E+02 -.498E+02   0.466E+02 0.306E+02 0.557E+02   -.495E+01 -.331E+01 -.586E+01   0.164E-02 0.116E-01 -.371E-01
   -.417E+02 0.273E+02 -.498E+02   0.466E+02 -.306E+02 0.557E+02   -.495E+01 0.331E+01 -.586E+01   0.164E-02 -.116E-01 -.371E-01
   0.247E+02 -.187E-12 -.550E+01   -.274E+02 0.134E-13 0.125E+02   0.276E+01 0.000E+00 -.731E+01   0.759E-02 0.482E-13 -.269E-01
   -.806E+02 0.602E-12 0.920E+02   0.889E+02 0.285E-14 -.917E+02   -.826E+01 0.000E+00 -.286E+00   0.413E-02 0.422E-13 -.238E-01
   -.418E+01 0.269E-12 -.228E+03   0.428E+01 0.143E-13 0.237E+03   -.151E+00 0.000E+00 -.843E+01   0.423E-01 -.209E-13 0.206E-01
   -.793E+02 0.341E-12 -.114E+03   0.867E+02 0.211E-13 0.111E+03   -.729E+01 0.000E+00 0.295E+01   0.258E-01 0.393E-14 -.185E-01
   -.168E+01 -.110E-12 -.145E+03   0.422E+01 -.281E-16 0.153E+03   -.235E+01 0.000E+00 -.800E+01   0.129E-02 0.378E-14 -.242E-01
   -.201E+01 0.198E-12 -.223E+03   0.142E+01 -.848E-14 0.230E+03   0.281E+00 0.000E+00 -.808E+01   -.103E-02 0.118E-12 0.322E-02
   0.937E+02 -.212E-13 -.152E+03   -.102E+03 -.573E-14 0.154E+03   0.818E+01 0.000E+00 -.227E+01   0.440E-02 0.442E-13 -.995E-02
   -.929E+02 0.248E-13 -.125E+03   0.101E+03 0.330E-13 0.123E+03   -.816E+01 0.000E+00 0.179E+01   -.597E-03 0.110E-12 -.424E-02
   -.621E+02 0.233E+02 -.134E+02   0.680E+02 -.244E+02 0.189E+02   -.594E+01 0.109E+01 -.569E+01   0.816E-02 -.865E-02 -.343E-01
   -.621E+02 -.233E+02 -.134E+02   0.680E+02 0.244E+02 0.189E+02   -.594E+01 -.109E+01 -.569E+01   0.816E-02 0.865E-02 -.343E-01
   0.405E+01 0.692E+02 0.120E+03   -.491E+01 -.755E+02 -.123E+03   0.942E+00 0.628E+01 0.407E+01   0.701E-02 -.958E-02 -.279E-01
   0.405E+01 -.692E+02 0.120E+03   -.491E+01 0.755E+02 -.123E+03   0.942E+00 -.628E+01 0.407E+01   0.701E-02 0.958E-02 -.279E-01
   0.724E+02 0.758E+01 -.190E+03   -.791E+02 -.892E+01 0.194E+03   0.684E+01 0.122E+01 -.452E+01   0.353E-02 0.177E-01 -.527E-03
   0.724E+02 -.758E+01 -.190E+03   -.791E+02 0.892E+01 0.194E+03   0.684E+01 -.122E+01 -.452E+01   0.353E-02 -.177E-01 -.527E-03
   -.258E+02 -.618E+02 -.168E+03   0.291E+02 0.693E+02 0.169E+03   -.333E+01 -.721E+01 -.196E+01   0.919E-03 0.114E-01 -.460E-02
   -.258E+02 0.618E+02 -.168E+03   0.291E+02 -.693E+02 0.169E+03   -.333E+01 0.721E+01 -.196E+01   0.919E-03 -.114E-01 -.460E-02
   0.756E+02 0.220E+02 -.173E+03   -.830E+02 -.240E+02 0.176E+03   0.738E+01 0.186E+01 -.315E+01   -.371E-01 0.311E-01 0.511E-02
   0.756E+02 -.220E+02 -.173E+03   -.830E+02 0.240E+02 0.176E+03   0.738E+01 -.186E+01 -.315E+01   -.371E-01 -.311E-01 0.511E-02
   -.476E+02 0.579E+02 -.166E+03   0.529E+02 -.640E+02 0.168E+03   -.501E+01 0.552E+01 -.204E+01   -.187E-01 0.468E-01 0.637E-02
   -.476E+02 -.579E+02 -.166E+03   0.529E+02 0.640E+02 0.168E+03   -.501E+01 -.552E+01 -.204E+01   -.187E-01 -.468E-01 0.637E-02
   -.304E+02 0.906E+02 0.739E+02   0.337E+02 -.986E+02 -.743E+02   -.310E+01 0.780E+01 0.388E+00   -.192E-01 -.516E-02 -.371E-01
   -.304E+02 -.906E+02 0.739E+02   0.337E+02 0.986E+02 -.743E+02   -.310E+01 -.780E+01 0.388E+00   -.192E-01 0.516E-02 -.371E-01
   0.811E+01 0.100E+02 0.115E+03   -.107E+02 -.950E+01 -.119E+03   0.256E+01 -.457E+00 0.405E+01   -.534E-01 -.147E-01 -.651E-01
   0.811E+01 -.100E+02 0.115E+03   -.107E+02 0.950E+01 -.119E+03   0.256E+01 0.457E+00 0.405E+01   -.534E-01 0.147E-01 -.651E-01
   0.153E+02 -.885E-13 -.953E+01   -.173E+02 -.127E-13 0.129E+02   0.204E+01 0.000E+00 -.296E+01   0.156E-03 -.587E-13 -.374E-01
   0.792E+02 0.317E-12 -.415E+02   -.878E+02 0.269E-13 0.407E+02   0.822E+01 0.000E+00 0.764E+00   0.387E-02 -.206E-13 -.289E-01
 -----------------------------------------------------------------------------------------------
   0.474E+01 0.584E-10 -.331E+03   0.568E-12 -.194E-12 -.867E-12   -.523E+01 0.000E+00 0.346E+03   0.501E+00 0.344E-11 -.151E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.60145      8.02780      1.57925        -0.011120      0.000000     -0.086105
      4.96433      8.02780      5.47076        -0.010747      0.000000      0.018349
      5.32930     12.97896      4.39859         0.053221     -0.072479     -0.004232
      5.32930      3.07664      4.39859         0.053221      0.072479     -0.004232
      0.51432      0.00000      5.26041         0.047730      0.000000     -0.012870
      3.50423      0.00000      1.63500        -0.180678      0.000000     -0.117314
      2.70997      5.29557      1.99545        -0.052874      0.031181     -0.040244
      2.70997     10.76003      1.99545        -0.052874     -0.031181     -0.040244
      9.09129     11.81741      3.35079         0.167932     -0.300944     -0.272483
      9.09129      4.23819      3.35079         0.167932      0.300944     -0.272483
      1.05206     11.69375      8.52753         0.178081      0.168782      0.279036
      1.05206      4.36185      8.52753         0.178081     -0.168782      0.279036
      8.16681      0.00000      8.83851        -0.157978      0.000000      0.313052
      3.24188      8.02780      8.97551        -0.250333      0.000000      0.209180
      6.00139     12.45993      8.30630        -0.090996     -0.077361      0.040172
      6.00139      3.59567      8.30630        -0.090996      0.077361      0.040172
      8.53632     13.37927      7.09040         0.055557     -0.421970     -0.249535
      8.53632      2.67633      7.09040         0.055557      0.421970     -0.249535
      3.71475     10.81257      7.32830         0.132668      0.046379      0.232203
      3.71475      5.24303      7.32830         0.132668     -0.046379      0.232203
      9.29269      5.27864      0.66804         0.032217      0.248474      0.732137
      9.29269     10.77696      0.66804         0.032217     -0.248474      0.732137
      4.73766      2.93520      0.93924        -0.202939     -0.138581     -0.261823
      4.73766     13.12040      0.93924        -0.202939      0.138581     -0.261823
      1.80676      8.02780      5.23294        -0.036060      0.000000     -0.066293
      8.00591      8.02780      8.32577        -0.214266      0.000000      0.086763
      2.81197     14.09802      6.23236         0.007044      0.017137      0.050928
      2.81197      1.95758      6.23236         0.007044     -0.017137      0.050928
      6.79426      0.00000      4.27499         0.188840      0.000000     -0.343982
      0.45016      0.00000      2.36748        -0.130780      0.000000     -0.001801
      5.65650      6.13261      3.32978        -0.023272     -0.051434     -0.070300
      5.65650      9.92299      3.32978        -0.023272      0.051434     -0.070300
      4.11966     11.92164      8.28404        -0.049457     -0.123086     -0.141571
      4.11966      4.13396      8.28404        -0.049457      0.123086     -0.141571
      8.85054     12.11888      7.88415         0.075059      0.260998     -0.115842
      8.85054      3.93672      7.88415         0.075059     -0.260998     -0.115842
      7.04049     13.44547      6.98758        -0.049738     -0.021663      0.053288
      7.04049      2.61013      6.98758        -0.049738      0.021663      0.053288
      8.93609     14.52889      8.00589         0.221566      0.074002     -0.054576
      8.93609      1.52671      8.00589         0.221566     -0.074002     -0.054576
      4.12330      9.51901      7.99625        -0.063982     -0.077540     -0.005433
      4.12330      6.53659      7.99625        -0.063982      0.077540     -0.005433
      2.21921     10.82933      7.25917         0.137137      0.074442     -0.091299
      2.21921      5.22627      7.25917         0.137137     -0.074442     -0.091299
      9.23841     13.45607      5.83413        -0.435245      0.027796      0.471834
      9.23841      2.59953      5.83413        -0.435245     -0.027796      0.471834
      4.37967     10.91835      6.04711        -0.290654      0.109432      0.238867
      4.37967      5.13725      6.04711        -0.290654     -0.109432      0.238867
      1.40148      8.02780      8.13233        -0.015104      0.000000      0.027360
      7.80490     11.00920      4.94755         0.065015      0.003562     -0.061756
      7.80490      5.04640      4.94755         0.065015     -0.003562     -0.061756
      1.78543     13.59578      8.94428         0.113728     -0.345897     -0.135257
      1.78543      2.45982      8.94428         0.113728      0.345897     -0.135257
      6.55435     10.63581      8.78632         0.050092     -0.469448      0.078574
      6.55435      5.41979      8.78632         0.050092      0.469448      0.078574
      0.98659     10.93683      4.64705         0.146971     -0.378281      0.128798
      0.98659      5.11877      4.64705         0.146971      0.378281      0.128798
      3.04493      8.02780      2.24769        -0.152148      0.000000      0.358583
      4.36026      4.22371      0.32898        -0.002724     -0.081136      0.045165
      4.36026     11.83189      0.32898        -0.002724      0.081136      0.045165
      8.97997      3.82814      0.84608         0.180533      0.530675      0.062534
      8.97997     12.22746      0.84608         0.180533     -0.530675      0.062534
      1.00832      5.46809      0.03278        -0.257065     -0.098600      0.123083
      1.00832     10.58751      0.03278        -0.257065      0.098600      0.123083
      8.24862      6.04262     -0.02040        -0.005367     -0.258337     -0.004988
      8.24862     10.01298     -0.02040        -0.005367      0.258337     -0.004988
      4.41375      1.79925      0.04474         0.045992      0.299113      0.178821
      4.41375     14.25635      0.04474         0.045992     -0.299113      0.178821
      6.22019      2.94171      1.16885        -0.059381     -0.109055      0.043853
      6.22019     13.11389      1.16885        -0.059381      0.109055      0.043853
      9.37732      5.84234      2.17540        -0.017114     -0.605769     -0.645391
      9.37732     10.21326      2.17540        -0.017114      0.605769     -0.645391
      4.00287      2.74959      2.27505         0.310137     -0.010658     -0.311266
      4.00287     13.30601      2.27505         0.310137      0.010658     -0.311266
      5.05796      8.02780     10.09732         0.087693      0.000000      0.073779
      6.42197      0.00000      9.47438         0.175287      0.000000      0.327286
      0.02797      0.00000     10.36580         0.055932      0.000000      0.668940
      1.02835      2.87921      3.22144        -0.071489     -0.074066     -0.025015
      1.02835     13.17639      3.22144        -0.071489      0.074066     -0.025015
      5.90032     13.25757     10.18741        -0.060396     -0.002999      0.125115
      5.90032      2.79803     10.18741        -0.060396      0.002999      0.125115
      0.81124     10.64443     10.26174        -0.224743      0.621078     -0.348455
      0.81124      5.41117     10.26174        -0.224743     -0.621078     -0.348455
      7.67018      2.85620      3.13597         0.070904     -0.074997      0.270470
      7.67018     13.19940      3.13597         0.070904      0.074997      0.270470
      5.24524      0.00000      6.62444         0.058061      0.000000      0.096748
      1.49985      8.02780      7.11908        -0.050126      0.000000     -0.007973
      0.41100      8.02780      8.29704         0.465581      0.000000      0.125002
      7.04977     10.51804      4.45398         0.095058      0.011284     -0.008996
      7.04977      5.53756      4.45398         0.095058     -0.011284     -0.008996
      8.34202     10.34465      5.41320        -0.050081     -0.028372     -0.107118
      8.34202      5.71095      5.41320        -0.050081      0.028372     -0.107118
      2.31155     13.81474      8.07604        -0.043151     -0.074545      0.016065
      2.31155      2.24086      8.07604        -0.043151      0.074545      0.016065
      0.97979     14.14131      8.82138        -0.259347      0.115616     -0.093535
      0.97979      1.91429      8.82138        -0.259347     -0.115616     -0.093535
      7.28329     10.02264      8.49566        -0.087824      0.143741      0.044373
      7.28329      6.03296      8.49566        -0.087824     -0.143741      0.044373
      5.75441     10.04806      8.78683         0.039786      0.117646     -0.065619
      5.75441      6.00754      8.78683         0.039786     -0.117646     -0.065619
      1.12979      9.95383      4.72125        -0.007591      0.215779     -0.122988
      1.12979      6.10177      4.72125        -0.007591     -0.215779     -0.122988
      1.56626     11.31111      5.33447        -0.087492      0.086159      0.022349
      1.56626      4.74449      5.33447        -0.087492     -0.086159      0.022349
      2.73068      8.02780      3.18323         0.108216      0.000000     -0.357020
      4.01923      8.02780      2.31279         0.095471      0.000000      0.074156
      5.10092      8.02780     11.06813        -0.028585      0.000000      0.127694
      5.98159      8.02780      9.74558         0.083713      0.000000     -0.015656
      5.50046      0.00000      7.56112         0.214541      0.000000      0.264275
      0.00727      0.00000     11.35010        -0.323786      0.000000     -0.414934
      5.49614      0.00000      9.73228        -0.115952      0.000000     -0.046360
      0.98333      0.00000     10.16891         0.139128      0.000000     -0.288184
      1.72288      2.73191      3.89029        -0.033348     -0.055220     -0.178675
      1.72288     13.32369      3.89029        -0.033348      0.055220     -0.178675
      0.91764      2.03100      2.70729         0.065258      0.053560      0.075261
      0.91764     14.02460      2.70729         0.065258     -0.053560      0.075261
      5.09447     13.13511     10.72729         0.101331     -0.118058     -0.152519
      5.09447      2.92049     10.72729         0.101331      0.118058     -0.152519
      6.28211     14.12593     10.43690        -0.012092      0.293505     -0.293125
      6.28211      1.92967     10.43690        -0.012092     -0.293505     -0.293125
      9.54122     10.41093     10.63609        -0.061503     -0.085253      0.002017
      9.54122      5.64467     10.63609        -0.061503      0.085253      0.002017
      1.43974      9.92828     10.52283         0.337596     -0.519808      0.091765
      1.43974      6.12732     10.52283         0.337596      0.519808      0.091765
      8.02966      1.95608      3.08760         0.166720     -0.155747     -0.089316
      8.02966     14.09952      3.08760         0.166720      0.155747     -0.089316
      7.07929      2.92893      2.25769        -0.115354      0.065801     -0.113585
      7.07929     13.12667      2.25769        -0.115354     -0.065801     -0.113585
      6.03575      0.00000      5.38696        -0.034255      0.000000      0.384341
      4.26873      0.00000      6.56001        -0.277047      0.000000     -0.080559
 -----------------------------------------------------------------------------------
    total drift:                                0.013091      0.000000     -0.018753


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -664.0216421583 eV

  energy  without entropy=     -663.9545518830  energy(sigma->0) =     -663.98809702
 
 d Force = 0.1321476E+00[ 0.181E-01, 0.246E+00]  d Energy = 0.1338497E+00-0.170E-02
 d Force = 0.8297731E+03[ 0.835E+03, 0.824E+03]  d Ewald  = 0.8297941E+03-0.210E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1248398E-03  (-0.7840404E+01)
 number of electron     559.9999880 magnetization 
 augmentation part       34.4941112 magnetization 

  free energy =  -0.655313646025E+03  energy without entropy=  -0.655244968009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2878459E+00  (-0.2332192E+00)
 number of electron     559.9999882 magnetization 
 augmentation part       34.7446450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4032
  0.4032

  free energy =  -0.655601491882E+03  energy without entropy=  -0.655558226385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5000998E-01  (-0.2775087E+00)
 number of electron     559.9999878 magnetization 
 augmentation part       34.4158535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4435
  0.7151  0.1718

  free energy =  -0.655551481901E+03  energy without entropy=  -0.655493717997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7464854E-01  (-0.2009635E+00)
 number of electron     559.9999883 magnetization 
 augmentation part       34.4169085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3810
  0.8423  0.1977  0.1029

  free energy =  -0.655626130438E+03  energy without entropy=  -0.655572756036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1521968E+00  (-0.5251106E-01)
 number of electron     559.9999881 magnetization 
 augmentation part       34.5347789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  1.0981  1.0981  0.1714  0.1206

  free energy =  -0.655473933618E+03  energy without entropy=  -0.655408583771E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6158250E-02  (-0.1337591E-01)
 number of electron     559.9999879 magnetization 
 augmentation part       34.4849997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7471
  1.8594  1.0038  0.5861  0.1583  0.1279

  free energy =  -0.655480091868E+03  energy without entropy=  -0.655412270562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3577835E-03  (-0.1050519E-01)
 number of electron     559.9999881 magnetization 
 augmentation part       34.5900090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.3068  0.8226  0.8226  0.6029  0.1565  0.1284

  free energy =  -0.655479734085E+03  energy without entropy=  -0.655423108157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.4220809E-02  (-0.6302779E-03)
 number of electron     559.9999880 magnetization 
 augmentation part       34.4964766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.3067  0.8759  0.8759  0.5370  0.5370  0.1284  0.1564

  free energy =  -0.655475513276E+03  energy without entropy=  -0.655407207198E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1361188E-02  (-0.4025109E-03)
 number of electron     559.9999880 magnetization 
 augmentation part       34.5382114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8257
  2.4361  1.1128  1.1128  0.1284  0.1564  0.6706  0.4943  0.4943

  free energy =  -0.655474152088E+03  energy without entropy=  -0.655408402488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.9782706E-04  (-0.2810678E-04)
 number of electron     559.9999880 magnetization 
 augmentation part       34.5382114 magnetization 

  free energy =  -0.655474054261E+03  energy without entropy=  -0.655406920180E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0748       2 -39.1894       3 -38.4888       4 -38.4888       5 -39.2804
       6 -37.3335       7 -37.1144       8 -37.1144       9 -42.1740      10 -42.1740
      11 -45.2337      12 -45.2337      13 -45.2245      14 -44.6701      15 -45.2686
      16 -45.2686      17-100.4640      18-100.4640      19-100.1774      20-100.1774
      21 -96.1237      22 -96.1237      23 -96.1377      24 -96.1377      25 -97.6267
      26 -98.5454      27 -97.3839      28 -97.3839      29 -98.5188      30 -96.1525
      31 -96.1104      32 -96.1104      33 -79.8733      34 -79.8733      35 -80.2157
      36 -80.2157      37 -80.2362      38 -80.2362      39 -80.3927      40 -80.3927
      41 -79.9152      42 -79.9152      43 -80.0477      44 -80.0477      45 -79.5666
      46 -79.5666      47 -79.3712      48 -79.3712      49 -79.6746      50 -78.6639
      51 -78.6639      52 -80.4380      53 -80.4380      54 -80.7346      55 -80.7346
      56 -78.9621      57 -78.9621      58 -77.5085      59 -75.8123      60 -75.8123
      61 -75.9991      62 -75.9991      63 -75.9082      64 -75.9082      65 -75.8829
      66 -75.8829      67 -75.7374      68 -75.7374      69 -76.2089      70 -76.2089
      71 -75.9716      72 -75.9716      73 -75.9162      74 -75.9162      75 -81.0671
      76 -79.5221      77 -82.3256      78 -78.5083      79 -78.5083      80 -81.9016
      81 -81.9016      82 -81.4858      83 -81.4858      84 -77.6631      85 -77.6631
      86 -79.7856      87 -42.4858      88 -43.0416      89 -41.3102      90 -41.3102
      91 -42.8582      92 -42.8582      93 -42.8699      94 -42.8699      95 -44.2041
      96 -44.2041      97 -43.9535      98 -43.9535      99 -44.1655     100 -44.1655
     101 -42.3004     102 -42.3004     103 -42.9253     104 -42.9253     105 -41.5038
     106 -41.3941     107 -44.8343     108 -44.4594     109 -43.8266     110 -45.9615
     111 -44.4431     112 -45.9841     113 -42.4626     114 -42.4626     115 -41.5519
     116 -41.5519     117 -45.6542     118 -45.6542     119 -45.2591     120 -45.2591
     121 -45.1133     122 -45.1133     123 -44.3816     124 -44.3816     125 -41.8579
     126 -41.8579     127 -39.7559     128 -39.7559     129 -41.6949     130 -43.1086
 
 
 
 E-fermi :  -2.0239     XC(G=0):  -4.2291     alpha+bet : -3.1975

 Fermi energy:        -2.0238945991

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0153      2.00000
      2     -31.9241      2.00000
      3     -31.2300      2.00000
      4     -31.2299      2.00000
      5     -30.0750      2.00000
      6     -29.8627      2.00000
      7     -29.8618      2.00000
      8     -29.8041      2.00000
      9     -28.8411      2.00000
     10     -28.8357      2.00000
     11     -28.6073      2.00000
     12     -28.6025      2.00000
     13     -26.9427      2.00000
     14     -26.5091      2.00000
     15     -26.5027      2.00000
     16     -25.9532      2.00000
     17     -25.9522      2.00000
     18     -25.6706      2.00000
     19     -25.3934      2.00000
     20     -25.3749      2.00000
     21     -25.0769      2.00000
     22     -25.0726      2.00000
     23     -24.7772      2.00000
     24     -24.7769      2.00000
     25     -24.6522      2.00000
     26     -24.6344      2.00000
     27     -24.6173      2.00000
     28     -24.5967      2.00000
     29     -24.5929      2.00000
     30     -24.5770      2.00000
     31     -24.5219      2.00000
     32     -24.5177      2.00000
     33     -24.4710      2.00000
     34     -24.4669      2.00000
     35     -24.4645      2.00000
     36     -24.3546      2.00000
     37     -24.3401      2.00000
     38     -24.3251      2.00000
     39     -24.2827      2.00000
     40     -24.1352      2.00000
     41     -23.6807      2.00000
     42     -23.6773      2.00000
     43     -23.4500      2.00000
     44     -23.2361      2.00000
     45     -23.2357      2.00000
     46     -23.0964      2.00000
     47     -23.0935      2.00000
     48     -22.3360      2.00000
     49     -22.3339      2.00000
     50     -22.2605      2.00000
     51     -20.5629      2.00000
     52     -20.5611      2.00000
     53     -20.4588      2.00000
     54     -20.4574      2.00000
     55     -20.4414      2.00000
     56     -20.4404      2.00000
     57     -20.3732      2.00000
     58     -20.3666      2.00000
     59     -20.1962      2.00000
     60     -20.1915      2.00000
     61     -19.9201      2.00000
     62     -19.9191      2.00000
     63     -18.6617      2.00000
     64     -18.1088      2.00000
     65     -17.2951      2.00000
     66     -17.0229      2.00000
     67     -16.9556      2.00000
     68     -16.0000      2.00000
     69     -15.9970      2.00000
     70     -15.9089      2.00000
     71     -15.5408      2.00000
     72     -15.5403      2.00000
     73     -15.4871      2.00000
     74     -15.2598      2.00000
     75     -15.2571      2.00000
     76     -15.2523      2.00000
     77     -14.9665      2.00000
     78     -14.8273      2.00000
     79     -14.8062      2.00000
     80     -14.7890      2.00000
     81     -14.7470      2.00000
     82     -14.7444      2.00000
     83     -14.7154      2.00000
     84     -14.6458      2.00000
     85     -14.5399      2.00000
     86     -14.5141      2.00000
     87     -14.4381      2.00000
     88     -14.2844      2.00000
     89     -14.2672      2.00000
     90     -13.7572      2.00000
     91     -13.7484      2.00000
     92     -13.6586      2.00000
     93     -13.6240      2.00000
     94     -13.5769      2.00000
     95     -13.5433      2.00000
     96     -13.4316      2.00000
     97     -13.4237      2.00000
     98     -13.4169      2.00000
     99     -13.3994      2.00000
    100     -13.3595      2.00000
    101     -13.3591      2.00000
    102     -13.3403      2.00000
    103     -13.3177      2.00000
    104     -13.2642      2.00000
    105     -13.1622      2.00000
    106     -13.0726      2.00000
    107     -12.8123      2.00000
    108     -12.6690      2.00000
    109     -12.5773      2.00000
    110     -12.4602      2.00000
    111     -12.3959      2.00000
    112     -12.3339      2.00000
    113     -12.3076      2.00000
    114     -12.2919      2.00000
    115     -12.0701      2.00000
    116     -12.0646      2.00000
    117     -12.0284      2.00000
    118     -12.0089      2.00000
    119     -11.8796      2.00000
    120     -11.6221      2.00000
    121     -11.5694      2.00000
    122     -11.5101      2.00000
    123     -11.4627      2.00000
    124     -11.3665      2.00000
    125     -11.3144      2.00000
    126     -11.2696      2.00000
    127     -11.2056      2.00000
    128     -11.1906      2.00000
    129     -11.1660      2.00000
    130     -11.1607      2.00000
    131     -11.0926      2.00000
    132     -11.0786      2.00000
    133     -10.9923      2.00000
    134     -10.9871      2.00000
    135     -10.8388      2.00000
    136     -10.8203      2.00000
    137     -10.7450      2.00000
    138     -10.6666      2.00000
    139     -10.6027      2.00000
    140     -10.4023      2.00000
    141     -10.1039      2.00000
    142     -10.0376      2.00000
    143     -10.0275      2.00000
    144      -9.9922      2.00000
    145      -9.9652      2.00000
    146      -9.7903      2.00000
    147      -9.4834      2.00000
    148      -9.4830      2.00000
    149      -9.4112      2.00000
    150      -9.3971      2.00000
    151      -9.1490      2.00000
    152      -9.0772      2.00000
    153      -9.0692      2.00000
    154      -9.0466      2.00000
    155      -8.9662      2.00000
    156      -8.8731      2.00000
    157      -8.8528      2.00000
    158      -8.8009      2.00000
    159      -8.7718      2.00000
    160      -8.7199      2.00000
    161      -8.6821      2.00000
    162      -8.6500      2.00000
    163      -8.6080      2.00000
    164      -8.5231      2.00000
    165      -8.4657      2.00000
    166      -8.4511      2.00000
    167      -8.4140      2.00000
    168      -8.3675      2.00000
    169      -8.3479      2.00000
    170      -8.2592      2.00000
    171      -8.2575      2.00000
    172      -8.2329      2.00000
    173      -8.2107      2.00000
    174      -8.1857      2.00000
    175      -8.1588      2.00000
    176      -8.1312      2.00000
    177      -7.9907      2.00000
    178      -7.9736      2.00000
    179      -7.9407      2.00000
    180      -7.8342      2.00000
    181      -7.7920      2.00000
    182      -7.7408      2.00000
    183      -7.7112      2.00000
    184      -7.7108      2.00000
    185      -7.5920      2.00000
    186      -7.5780      2.00000
    187      -7.5572      2.00000
    188      -7.4337      2.00000
    189      -7.4227      2.00000
    190      -7.4039      2.00000
    191      -7.4027      2.00000
    192      -7.2349      2.00000
    193      -7.2345      2.00000
    194      -7.1656      2.00000
    195      -7.1528      2.00000
    196      -7.1521      2.00000
    197      -7.1424      2.00000
    198      -7.0149      2.00000
    199      -6.9703      2.00000
    200      -6.9338      2.00000
    201      -6.9235      2.00000
    202      -6.7519      2.00000
    203      -6.7390      2.00000
    204      -6.7090      2.00000
    205      -6.6211      2.00000
    206      -6.6085      2.00000
    207      -6.5436      2.00000
    208      -6.5197      2.00000
    209      -6.4977      2.00000
    210      -6.4554      2.00000
    211      -6.4433      2.00000
    212      -6.3765      2.00000
    213      -6.3293      2.00000
    214      -6.3060      2.00000
    215      -6.2896      2.00000
    216      -6.2593      2.00000
    217      -6.1552      2.00000
    218      -6.1219      2.00000
    219      -6.1133      2.00000
    220      -6.0711      2.00000
    221      -6.0435      2.00000
    222      -5.8958      2.00000
    223      -5.8617      2.00000
    224      -5.6581      2.00000
    225      -5.6399      2.00000
    226      -5.5339      2.00000
    227      -5.5268      2.00000
    228      -5.3982      2.00000
    229      -5.3721      2.00000
    230      -5.3110      2.00000
    231      -5.2998      2.00000
    232      -5.2783      2.00000
    233      -5.2781      2.00000
    234      -5.2209      2.00000
    235      -5.1624      2.00000
    236      -5.0100      2.00000
    237      -4.9036      2.00000
    238      -4.7637      2.00000
    239      -4.6845      2.00000
    240      -4.6389      2.00000
    241      -4.5702      2.00000
    242      -4.5315      2.00000
    243      -4.4474      2.00000
    244      -4.4178      2.00000
    245      -4.4083      2.00000
    246      -4.3922      2.00000
    247      -4.3099      2.00000
    248      -4.3095      2.00000
    249      -4.2047      2.00000
    250      -4.1988      2.00000
    251      -4.1706      2.00000
    252      -4.1404      2.00000
    253      -4.0912      2.00000
    254      -4.0548      2.00000
    255      -4.0481      2.00000
    256      -4.0075      2.00000
    257      -3.9706      2.00000
    258      -3.9488      2.00000
    259      -3.9100      2.00000
    260      -3.9073      2.00000
    261      -3.8683      2.00000
    262      -3.8386      2.00000
    263      -3.8198      2.00000
    264      -3.7906      2.00000
    265      -3.7785      2.00000
    266      -3.7386      2.00000
    267      -3.7186      2.00000
    268      -3.5758      2.00000
    269      -2.4744      2.00000
    270      -2.4578      2.00000
    271      -2.3617      2.00000
    272      -2.3565      2.00000
    273      -2.3117      2.00000
    274      -2.2935      2.00000
    275      -2.2234      2.00000
    276      -2.1807      1.99999
    277      -2.1727      1.99997
    278      -2.1301      1.99733
    279      -2.1028      1.97431
    280      -2.0336      1.21581
    281      -2.0123      0.74243
    282      -1.7969      0.00000
    283      -1.0303      0.00000
    284      -0.6663      0.00000
    285      -0.1974      0.00000
    286      -0.1908      0.00000
    287      -0.0039      0.00000
    288       0.1234      0.00000
    289       0.2914      0.00000
    290       0.5689      0.00000
    291       0.6664      0.00000
    292       0.7872      0.00000
    293       0.7969      0.00000
    294       1.1896      0.00000
    295       1.3619      0.00000
    296       1.3889      0.00000
    297       1.5309      0.00000
    298       1.5339      0.00000
    299       1.6351      0.00000
    300       1.6635      0.00000
    301       1.6834      0.00000
    302       1.7562      0.00000
    303       1.8540      0.00000
    304       1.8838      0.00000
    305       2.0207      0.00000
    306       2.0296      0.00000
    307       2.1348      0.00000
    308       2.1447      0.00000
    309       2.2387      0.00000
    310       2.2772      0.00000
    311       2.3274      0.00000
    312       2.4056      0.00000
    313       2.4647      0.00000
    314       2.5398      0.00000
    315       2.5807      0.00000
    316       2.6159      0.00000
    317       2.6628      0.00000
    318       2.6923      0.00000
    319       2.6938      0.00000
    320       2.7213      0.00000
    321       2.7785      0.00000
    322       2.8622      0.00000
    323       2.8734      0.00000
    324       2.9124      0.00000
    325       2.9183      0.00000
    326       2.9767      0.00000
    327       3.0145      0.00000
    328       3.0343      0.00000
    329       3.0686      0.00000
    330       3.1235      0.00000
    331       3.1565      0.00000
    332       3.2180      0.00000
    333       3.2181      0.00000
    334       3.2282      0.00000
    335       3.2944      0.00000
    336       3.3217      0.00000
    337       3.3583      0.00000
    338       3.3801      0.00000
    339       3.4208      0.00000
    340       3.5162      0.00000
    341       3.5575      0.00000
    342       3.6002      0.00000
    343       3.6530      0.00000
    344       3.6891      0.00000
    345       3.7004      0.00000
    346       3.7106      0.00000
    347       3.7324      0.00000
    348       3.7927      0.00000
    349       3.8712      0.00000
    350       3.9293      0.00000
    351       3.9655      0.00000
    352       4.0381      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0153      2.00000
      2     -31.9241      2.00000
      3     -31.2300      2.00000
      4     -31.2299      2.00000
      5     -30.0750      2.00000
      6     -29.8627      2.00000
      7     -29.8618      2.00000
      8     -29.8041      2.00000
      9     -28.8410      2.00000
     10     -28.8355      2.00000
     11     -28.6075      2.00000
     12     -28.6026      2.00000
     13     -26.9427      2.00000
     14     -26.5091      2.00000
     15     -26.5027      2.00000
     16     -25.9533      2.00000
     17     -25.9522      2.00000
     18     -25.6706      2.00000
     19     -25.3936      2.00000
     20     -25.3751      2.00000
     21     -25.0776      2.00000
     22     -25.0731      2.00000
     23     -24.7766      2.00000
     24     -24.7765      2.00000
     25     -24.6468      2.00000
     26     -24.6255      2.00000
     27     -24.6154      2.00000
     28     -24.6034      2.00000
     29     -24.5986      2.00000
     30     -24.5779      2.00000
     31     -24.5223      2.00000
     32     -24.5182      2.00000
     33     -24.4712      2.00000
     34     -24.4664      2.00000
     35     -24.4640      2.00000
     36     -24.3555      2.00000
     37     -24.3410      2.00000
     38     -24.3256      2.00000
     39     -24.2829      2.00000
     40     -24.1350      2.00000
     41     -23.6807      2.00000
     42     -23.6773      2.00000
     43     -23.4500      2.00000
     44     -23.2360      2.00000
     45     -23.2357      2.00000
     46     -23.0969      2.00000
     47     -23.0940      2.00000
     48     -22.3353      2.00000
     49     -22.3332      2.00000
     50     -22.2605      2.00000
     51     -20.5628      2.00000
     52     -20.5610      2.00000
     53     -20.4591      2.00000
     54     -20.4576      2.00000
     55     -20.4419      2.00000
     56     -20.4409      2.00000
     57     -20.3731      2.00000
     58     -20.3665      2.00000
     59     -20.1961      2.00000
     60     -20.1914      2.00000
     61     -19.9200      2.00000
     62     -19.9189      2.00000
     63     -18.6616      2.00000
     64     -18.1087      2.00000
     65     -17.2954      2.00000
     66     -17.0231      2.00000
     67     -16.9553      2.00000
     68     -15.9998      2.00000
     69     -15.9969      2.00000
     70     -15.9088      2.00000
     71     -15.5419      2.00000
     72     -15.5398      2.00000
     73     -15.4868      2.00000
     74     -15.2599      2.00000
     75     -15.2570      2.00000
     76     -15.2525      2.00000
     77     -14.9617      2.00000
     78     -14.8136      2.00000
     79     -14.8104      2.00000
     80     -14.7973      2.00000
     81     -14.7474      2.00000
     82     -14.7457      2.00000
     83     -14.7155      2.00000
     84     -14.6496      2.00000
     85     -14.5489      2.00000
     86     -14.5039      2.00000
     87     -14.4343      2.00000
     88     -14.2873      2.00000
     89     -14.2733      2.00000
     90     -13.7598      2.00000
     91     -13.7508      2.00000
     92     -13.6586      2.00000
     93     -13.6248      2.00000
     94     -13.5773      2.00000
     95     -13.5433      2.00000
     96     -13.4319      2.00000
     97     -13.4237      2.00000
     98     -13.4152      2.00000
     99     -13.4039      2.00000
    100     -13.3595      2.00000
    101     -13.3594      2.00000
    102     -13.3418      2.00000
    103     -13.3114      2.00000
    104     -13.2661      2.00000
    105     -13.1483      2.00000
    106     -13.0483      2.00000
    107     -12.8125      2.00000
    108     -12.6860      2.00000
    109     -12.5954      2.00000
    110     -12.4524      2.00000
    111     -12.4137      2.00000
    112     -12.3705      2.00000
    113     -12.2462      2.00000
    114     -12.1975      2.00000
    115     -12.1615      2.00000
    116     -12.1042      2.00000
    117     -12.0197      2.00000
    118     -12.0073      2.00000
    119     -11.8718      2.00000
    120     -11.6228      2.00000
    121     -11.5711      2.00000
    122     -11.5257      2.00000
    123     -11.4743      2.00000
    124     -11.3751      2.00000
    125     -11.3078      2.00000
    126     -11.2702      2.00000
    127     -11.1758      2.00000
    128     -11.1755      2.00000
    129     -11.1655      2.00000
    130     -11.1651      2.00000
    131     -11.0754      2.00000
    132     -11.0719      2.00000
    133     -10.9896      2.00000
    134     -10.9703      2.00000
    135     -10.8686      2.00000
    136     -10.8454      2.00000
    137     -10.7509      2.00000
    138     -10.6681      2.00000
    139     -10.6069      2.00000
    140     -10.4029      2.00000
    141     -10.1031      2.00000
    142     -10.0394      2.00000
    143     -10.0296      2.00000
    144      -9.9932      2.00000
    145      -9.9674      2.00000
    146      -9.7695      2.00000
    147      -9.4899      2.00000
    148      -9.4824      2.00000
    149      -9.3511      2.00000
    150      -9.3260      2.00000
    151      -9.1549      2.00000
    152      -9.0998      2.00000
    153      -9.0774      2.00000
    154      -9.0456      2.00000
    155      -9.0235      2.00000
    156      -8.9081      2.00000
    157      -8.8950      2.00000
    158      -8.7724      2.00000
    159      -8.7597      2.00000
    160      -8.7233      2.00000
    161      -8.6905      2.00000
    162      -8.6316      2.00000
    163      -8.6035      2.00000
    164      -8.5565      2.00000
    165      -8.4929      2.00000
    166      -8.4073      2.00000
    167      -8.3924      2.00000
    168      -8.3722      2.00000
    169      -8.3366      2.00000
    170      -8.2712      2.00000
    171      -8.2675      2.00000
    172      -8.2523      2.00000
    173      -8.1934      2.00000
    174      -8.1680      2.00000
    175      -8.1661      2.00000
    176      -8.1113      2.00000
    177      -7.9847      2.00000
    178      -7.9607      2.00000
    179      -7.9380      2.00000
    180      -7.8334      2.00000
    181      -7.7943      2.00000
    182      -7.7514      2.00000
    183      -7.6832      2.00000
    184      -7.6774      2.00000
    185      -7.6308      2.00000
    186      -7.5872      2.00000
    187      -7.5329      2.00000
    188      -7.4371      2.00000
    189      -7.4251      2.00000
    190      -7.4136      2.00000
    191      -7.4108      2.00000
    192      -7.2404      2.00000
    193      -7.2399      2.00000
    194      -7.1811      2.00000
    195      -7.1692      2.00000
    196      -7.1327      2.00000
    197      -7.1209      2.00000
    198      -7.0193      2.00000
    199      -6.9687      2.00000
    200      -6.9356      2.00000
    201      -6.9250      2.00000
    202      -6.7770      2.00000
    203      -6.7528      2.00000
    204      -6.7321      2.00000
    205      -6.6301      2.00000
    206      -6.5972      2.00000
    207      -6.5047      2.00000
    208      -6.4909      2.00000
    209      -6.4796      2.00000
    210      -6.4625      2.00000
    211      -6.4380      2.00000
    212      -6.3656      2.00000
    213      -6.3542      2.00000
    214      -6.3462      2.00000
    215      -6.3360      2.00000
    216      -6.2865      2.00000
    217      -6.1627      2.00000
    218      -6.0856      2.00000
    219      -6.0846      2.00000
    220      -6.0650      2.00000
    221      -6.0260      2.00000
    222      -5.8956      2.00000
    223      -5.8588      2.00000
    224      -5.6781      2.00000
    225      -5.6599      2.00000
    226      -5.5166      2.00000
    227      -5.4888      2.00000
    228      -5.3795      2.00000
    229      -5.3714      2.00000
    230      -5.3083      2.00000
    231      -5.2964      2.00000
    232      -5.2771      2.00000
    233      -5.2759      2.00000
    234      -5.2294      2.00000
    235      -5.1713      2.00000
    236      -5.0345      2.00000
    237      -4.9128      2.00000
    238      -4.7635      2.00000
    239      -4.6819      2.00000
    240      -4.6326      2.00000
    241      -4.5801      2.00000
    242      -4.5160      2.00000
    243      -4.4673      2.00000
    244      -4.4290      2.00000
    245      -4.4084      2.00000
    246      -4.3976      2.00000
    247      -4.3399      2.00000
    248      -4.3141      2.00000
    249      -4.2119      2.00000
    250      -4.2065      2.00000
    251      -4.1521      2.00000
    252      -4.1244      2.00000
    253      -4.0926      2.00000
    254      -4.0568      2.00000
    255      -4.0357      2.00000
    256      -4.0052      2.00000
    257      -3.9964      2.00000
    258      -3.9419      2.00000
    259      -3.9177      2.00000
    260      -3.8916      2.00000
    261      -3.8913      2.00000
    262      -3.8514      2.00000
    263      -3.8451      2.00000
    264      -3.7933      2.00000
    265      -3.7717      2.00000
    266      -3.7303      2.00000
    267      -3.7231      2.00000
    268      -3.5750      2.00000
    269      -2.4741      2.00000
    270      -2.4576      2.00000
    271      -2.3310      2.00000
    272      -2.3285      2.00000
    273      -2.3114      2.00000
    274      -2.2990      2.00000
    275      -2.2269      2.00000
    276      -2.1733      1.99998
    277      -2.0995      1.96751
    278      -2.0738      1.84158
    279      -2.0684      1.79204
    280      -2.0454      1.45753
    281      -2.0244      1.01152
    282      -1.5496      0.00000
    283      -1.3104      0.00000
    284      -0.7434      0.00000
    285      -0.6457      0.00000
    286      -0.6187      0.00000
    287       0.3327      0.00000
    288       0.3913      0.00000
    289       0.6439      0.00000
    290       0.7252      0.00000
    291       0.7959      0.00000
    292       0.8811      0.00000
    293       1.0055      0.00000
    294       1.1094      0.00000
    295       1.1823      0.00000
    296       1.2770      0.00000
    297       1.3037      0.00000
    298       1.4567      0.00000
    299       1.6352      0.00000
    300       1.7079      0.00000
    301       1.7755      0.00000
    302       1.9249      0.00000
    303       1.9378      0.00000
    304       2.0208      0.00000
    305       2.0642      0.00000
    306       2.1095      0.00000
    307       2.1292      0.00000
    308       2.1700      0.00000
    309       2.1871      0.00000
    310       2.3312      0.00000
    311       2.4123      0.00000
    312       2.4211      0.00000
    313       2.4963      0.00000
    314       2.5247      0.00000
    315       2.5388      0.00000
    316       2.6024      0.00000
    317       2.6495      0.00000
    318       2.6808      0.00000
    319       2.6838      0.00000
    320       2.7292      0.00000
    321       2.7553      0.00000
    322       2.7905      0.00000
    323       2.8320      0.00000
    324       2.8433      0.00000
    325       2.8968      0.00000
    326       2.9092      0.00000
    327       2.9194      0.00000
    328       2.9711      0.00000
    329       3.0714      0.00000
    330       3.1052      0.00000
    331       3.1151      0.00000
    332       3.1346      0.00000
    333       3.1856      0.00000
    334       3.2966      0.00000
    335       3.3106      0.00000
    336       3.3128      0.00000
    337       3.3895      0.00000
    338       3.4230      0.00000
    339       3.4426      0.00000
    340       3.4738      0.00000
    341       3.5588      0.00000
    342       3.6031      0.00000
    343       3.6138      0.00000
    344       3.6535      0.00000
    345       3.6784      0.00000
    346       3.7279      0.00000
    347       3.7557      0.00000
    348       3.7800      0.00000
    349       3.8393      0.00000
    350       3.8637      0.00000
    351       3.8924      0.00000
    352       3.9235      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.664  -0.234   0.000  -0.004   0.002   0.000  -0.003   0.002
 -0.234  -1.906   0.000  -0.005   0.003   0.000  -0.004   0.003
  0.000   0.000 -17.195   0.000   0.000 -16.933   0.000   0.000
 -0.004  -0.005   0.000 -17.208  -0.005   0.000 -16.946  -0.005
  0.002   0.003   0.000  -0.005 -17.212   0.000  -0.005 -16.949
  0.000   0.000 -16.933   0.000   0.000 -16.668   0.000   0.000
 -0.003  -0.004   0.000 -16.946  -0.005   0.000 -16.680  -0.004
  0.002   0.003   0.000  -0.005 -16.949   0.000  -0.004 -16.683
  0.000   0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
  0.000   0.000  -0.004   0.000  -0.000  -0.004   0.000  -0.000
 -0.002  -0.001  -0.000  -0.005  -0.002  -0.000  -0.005  -0.002
 -0.004  -0.001  -0.000   0.003  -0.004  -0.000   0.003  -0.004
 -0.007  -0.001  -0.000   0.000   0.003  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.000  -0.071   0.053   0.000   0.072  -0.054   0.000   0.000   0.002   0.003   0.005
 -0.004   0.227   0.000   0.125  -0.144   0.000  -0.086   0.112   0.000   0.000  -0.006  -0.015  -0.018
  0.000   0.000   4.161   0.000   0.000  -2.054   0.000   0.000  -0.064   0.069   0.000   0.000   0.000
 -0.071   0.125   0.000   3.089  -0.539   0.000  -1.141   0.477   0.000   0.000   0.027  -0.024  -0.045
  0.053  -0.144   0.000  -0.539   2.743   0.000   0.476  -0.837   0.000   0.000   0.019  -0.017   0.012
  0.000   0.000  -2.054   0.000   0.000   1.963   0.000   0.000   0.052  -0.054   0.000   0.000   0.000
  0.072  -0.086   0.000  -1.141   0.476   0.000   1.203  -0.416   0.000   0.000  -0.015   0.017   0.040
 -0.054   0.112   0.000   0.477  -0.837   0.000  -0.416   0.940   0.000   0.000  -0.014   0.021  -0.016
  0.000   0.000  -0.064   0.000   0.000   0.052   0.000   0.000   0.008  -0.003   0.000   0.000   0.000
  0.000   0.000   0.069   0.000   0.000  -0.054   0.000   0.000  -0.003   0.012   0.000   0.000   0.000
  0.002  -0.006   0.000   0.027   0.019   0.000  -0.015  -0.014   0.000   0.000   0.002  -0.001   0.000
  0.003  -0.015   0.000  -0.024  -0.017   0.000   0.017   0.021   0.000   0.000  -0.001   0.004   0.001
  0.005  -0.018   0.000  -0.045   0.012   0.000   0.040  -0.016   0.000   0.000   0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1194943
  Edisp (eV):   -8.68853

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   98134.63749 96757.92915************     0.00000     0.00000    31.22536
  Hartree107164.84924106380.76508-95177.14498     0.00000    -0.00000   142.11135
  E(xc)   -2501.30121 -2504.43278 -2502.98206     0.00000    -0.00000     0.84218
  Local  ************************196178.43081     0.00000     0.00000  -170.80459
  n-local  -661.98861  -673.28551  -678.25959     0.00000    -0.00000   -12.31772
  augment   147.25232   160.25818   160.93456    -0.00000     0.00000    -0.88392
  Kinetic 10094.43746 10306.11679 10279.59234    -0.00000     0.00000    10.62677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.79401    -9.07753    -7.04044    -0.00000     0.00000    -0.00896
  -------------------------------------------------------------------------------------
  Total       6.64482     6.43014    -5.52126     0.00000     0.00000     0.79047
  in kB       2.88945     2.79610    -2.40088     0.00000     0.00000     0.34373
  external pressure =        1.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.140E+03 -.416E-11 0.833E+03   -.139E+03 0.171E-14 -.835E+03   -.136E+01 0.000E+00 0.171E+01   -.874E-02 -.194E-11 -.245E-01
   -.130E+03 0.286E-11 -.391E+02   0.130E+03 0.286E-13 0.355E+02   0.408E+00 0.000E+00 0.360E+01   0.230E-02 -.146E-11 -.768E-01
   0.597E+02 -.798E+02 0.129E+03   -.599E+02 0.791E+02 -.132E+03   0.184E+00 0.605E+00 0.353E+01   0.303E-02 -.496E-02 -.609E-01
   0.597E+02 0.798E+02 0.129E+03   -.599E+02 -.791E+02 -.132E+03   0.184E+00 -.605E+00 0.353E+01   0.303E-02 0.496E-02 -.609E-01
   -.937E+02 -.680E-12 0.224E+02   0.948E+02 -.404E-13 -.249E+02   -.101E+01 0.000E+00 0.243E+01   0.293E-02 0.113E-11 -.471E-01
   0.103E+03 0.380E-11 0.835E+03   -.102E+03 0.231E-13 -.839E+03   -.880E+00 0.000E+00 0.348E+01   0.319E-02 0.163E-11 -.736E-01
   -.596E+02 -.977E+02 0.778E+03   0.599E+02 0.975E+02 -.782E+03   -.310E+00 0.190E+00 0.353E+01   0.935E-02 0.414E-02 -.477E-01
   -.596E+02 0.977E+02 0.778E+03   0.599E+02 -.975E+02 -.782E+03   -.310E+00 -.190E+00 0.353E+01   0.935E-02 -.414E-02 -.477E-01
   0.553E+01 0.411E+01 0.912E+02   -.558E+01 -.434E+01 -.928E+02   0.217E+00 -.939E-01 0.124E+01   0.366E-03 -.179E-02 -.987E-02
   0.553E+01 -.411E+01 0.912E+02   -.558E+01 0.434E+01 -.928E+02   0.217E+00 0.939E-01 0.124E+01   0.366E-03 0.179E-02 -.987E-02
   0.702E+01 0.151E+02 -.228E+03   -.694E+01 -.145E+02 0.228E+03   0.864E-01 -.311E+00 0.113E+01   -.175E-02 0.924E-02 -.111E-01
   0.702E+01 -.151E+02 -.228E+03   -.694E+01 0.145E+02 0.228E+03   0.864E-01 0.311E+00 0.113E+01   -.175E-02 -.924E-02 -.111E-01
   0.129E+02 0.891E-12 -.234E+03   -.135E+02 0.816E-14 0.233E+03   0.444E+00 0.000E+00 0.102E+01   -.154E-02 -.213E-13 -.207E-02
   0.306E+02 -.180E-12 -.278E+03   -.306E+02 -.145E-14 0.277E+03   -.225E+00 0.000E+00 0.154E+01   0.703E-02 0.647E-14 -.170E-01
   0.196E+01 -.225E+02 -.197E+03   -.248E+01 0.210E+02 0.197E+03   0.464E+00 0.142E+01 -.158E+00   0.479E-03 0.522E-02 -.711E-02
   0.196E+01 0.225E+02 -.197E+03   -.248E+01 -.210E+02 0.197E+03   0.464E+00 -.142E+01 -.158E+00   0.479E-03 -.522E-02 -.711E-02
   0.140E+02 0.525E+01 -.365E+03   -.113E+02 -.583E+01 0.359E+03   -.268E+01 0.360E+00 0.686E+01   -.325E-02 0.382E-02 -.290E-01
   0.140E+02 -.525E+01 -.365E+03   -.113E+02 0.583E+01 0.359E+03   -.268E+01 -.360E+00 0.686E+01   -.325E-02 -.382E-02 -.290E-01
   0.178E+02 -.130E+02 -.399E+03   -.147E+02 0.139E+02 0.394E+03   -.305E+01 -.880E+00 0.536E+01   0.936E-02 0.215E-01 -.468E-01
   0.178E+02 0.130E+02 -.399E+03   -.147E+02 -.139E+02 0.394E+03   -.305E+01 0.880E+00 0.536E+01   0.936E-02 -.215E-01 -.468E-01
   0.922E+01 0.603E+01 0.756E+03   -.931E+01 -.655E+01 -.761E+03   0.983E-01 0.699E+00 0.551E+01   0.116E-01 0.679E-02 -.545E-02
   0.922E+01 -.603E+01 0.756E+03   -.931E+01 0.655E+01 -.761E+03   0.983E-01 -.699E+00 0.551E+01   0.116E-01 -.679E-02 -.545E-02
   -.348E+01 0.287E+02 0.724E+03   0.216E+01 -.283E+02 -.727E+03   0.122E+01 -.502E+00 0.347E+01   -.212E-02 -.587E-02 -.434E-01
   -.348E+01 -.287E+02 0.724E+03   0.216E+01 0.283E+02 -.727E+03   0.122E+01 0.502E+00 0.347E+01   -.212E-02 0.587E-02 -.434E-01
   0.958E+02 0.102E-11 0.231E+02   -.956E+02 -.922E-14 -.235E+02   -.162E+00 0.000E+00 0.346E+00   0.463E-02 -.885E-12 -.623E-01
   -.454E+02 0.419E-12 -.630E+03   0.456E+02 0.169E-13 0.629E+03   -.383E+00 0.000E+00 0.482E+00   -.157E-01 -.690E-12 -.320E-01
   -.513E+02 -.100E+03 -.206E+03   0.515E+02 0.100E+03 0.205E+03   -.274E+00 0.908E-01 0.901E+00   0.704E-02 0.522E-02 -.302E-01
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 -----------------------------------------------------------------------------------------------
   0.894E+01 0.597E-10 -.342E+03   0.117E-11 -.245E-12 0.282E-11   -.898E+01 0.000E+00 0.344E+03   0.504E-01 -.124E-11 -.247E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.58513      8.02780      1.55939        -0.004059      0.000000     -0.105392
      4.96018      8.02780      5.47810        -0.005370      0.000000      0.035298
      5.32939     12.97835      4.38785         0.042632     -0.068349     -0.018480
      5.32939      3.07725      4.38785         0.042632      0.068349     -0.018480
      0.52219      0.00000      5.26556         0.040066      0.000000      0.007007
      3.48574      0.00000      1.60769        -0.147023      0.000000     -0.151686
      2.71098      5.30562      1.98065        -0.039742     -0.000706     -0.061802
      2.71098     10.74998      1.98065        -0.039742      0.000706     -0.061802
      9.09233     11.81314      3.34009         0.177325     -0.285504     -0.286415
      9.09233      4.24246      3.34009         0.177325      0.285504     -0.286415
      1.05164     11.69355      8.53059         0.169233      0.177210      0.271435
      1.05164      4.36205      8.53059         0.169233     -0.177210      0.271435
      8.16147      0.00000      8.83800        -0.144021      0.000000      0.303144
      3.23304      8.02780      8.98299        -0.199565      0.000000      0.189706
      5.99646     12.45299      8.30237        -0.059362     -0.053110      0.025009
      5.99646      3.60261      8.30237        -0.059362      0.053110      0.025009
      8.53412     13.37504      7.09207         0.069988     -0.172259     -0.143900
      8.53412      2.68056      7.09207         0.069988      0.172259     -0.143900
      3.71300     10.81547      7.33793         0.031890     -0.075973      0.205416
      3.71300      5.24013      7.33793         0.031890      0.075973      0.205416
      9.28666      5.27605      0.66369         0.006229      0.195251      0.605262
      9.28666     10.77955      0.66369         0.006229     -0.195251      0.605262
      4.74080      2.93815      0.92930        -0.090032     -0.102968     -0.190432
      4.74080     13.11745      0.92930        -0.090032      0.102968     -0.190432
      1.81637      8.02780      5.23643        -0.049257      0.000000     -0.071893
      8.00351      8.02780      8.36073        -0.199923      0.000000      0.085511
      2.81601     14.09876      6.23652         0.005474      0.009646      0.039266
      2.81601      1.95684      6.23652         0.005474     -0.009646      0.039266
      6.79134      0.00000      4.28765         0.229135      0.000000     -0.402671
      0.44393      0.00000      2.37843        -0.136812      0.000000     -0.023612
      5.65775      6.13905      3.33716        -0.030627     -0.064017     -0.079101
      5.65775      9.91655      3.33716        -0.030627      0.064017     -0.079101
      4.11312     11.92040      8.29300        -0.005921     -0.008789     -0.012863
      4.11312      4.13520      8.29300        -0.005921      0.008789     -0.012863
      8.85106     12.12159      7.88445         0.070521      0.090171     -0.031110
      8.85106      3.93401      7.88445         0.070521     -0.090171     -0.031110
      7.03961     13.44596      6.98719        -0.107079     -0.062372      0.088077
      7.03961      2.60964      6.98719        -0.107079      0.062372      0.088077
      8.93576     14.52773      8.00926         0.172513      0.042195     -0.073853
      8.93576      1.52787      8.00926         0.172513     -0.042195     -0.073853
      4.11659      9.52044      8.00588        -0.080637     -0.081584     -0.008466
      4.11659      6.53516      8.00588        -0.080637      0.081584     -0.008466
      2.21786     10.83387      7.25833         0.134559      0.063499     -0.089310
      2.21786      5.22173      7.25833         0.134559     -0.063499     -0.089310
      9.23708     13.45473      5.84019        -0.350959      0.027154      0.294674
      9.23708      2.60087      5.84019        -0.350959     -0.027154      0.294674
      4.38619     10.92453      6.06326        -0.230467      0.104057      0.121519
      4.38619      5.13107      6.06326        -0.230467     -0.104057      0.121519
      1.39831      8.02780      8.13392         0.067138      0.000000     -0.045242
      7.81209     11.01202      4.94031         0.109650      0.055088     -0.048720
      7.81209      5.04358      4.94031         0.109650     -0.055088     -0.048720
      1.78209     13.59626      8.94858        -0.102586     -0.244958     -0.080484
      1.78209      2.45934      8.94858        -0.102586      0.244958     -0.080484
      6.55118     10.63005      8.78550        -0.019468     -0.236268      0.146211
      6.55118      5.42555      8.78550        -0.019468      0.236268      0.146211
      0.99860     10.93243      4.63385         0.051592     -0.239457      0.041419
      0.99860      5.12317      4.63385         0.051592      0.239457      0.041419
      3.05381      8.02780      2.24689        -0.081373      0.000000      0.175312
      4.37457      4.23309      0.32707        -0.000884     -0.132754      0.062426
      4.37457     11.82251      0.32707        -0.000884      0.132754      0.062426
      8.99291      3.82393      0.85349         0.139117      0.444364      0.059602
      8.99291     12.23167      0.85349         0.139117     -0.444364      0.059602
      0.99445      5.47474      0.02120        -0.088144     -0.086112      0.055852
      0.99445     10.58086      0.02120        -0.088144      0.086112      0.055852
      8.23461      6.02037     -0.03152        -0.093384     -0.195648     -0.021639
      8.23461     10.03523     -0.03152        -0.093384      0.195648     -0.021639
      4.42037      1.80726      0.03232         0.022184      0.267768      0.133152
      4.42037     14.24834      0.03232         0.022184     -0.267768      0.133152
      6.22294      2.93644      1.17394        -0.132884     -0.095127      0.015503
      6.22294     13.11916      1.17394        -0.132884      0.095127      0.015503
      9.37073      5.84671      2.15576        -0.017746     -0.517545     -0.391568
      9.37073     10.20889      2.15576        -0.017746      0.517545     -0.391568
      3.99960      2.74752      2.25966         0.267471      0.010122     -0.259360
      3.99960     13.30808      2.25966         0.267471     -0.010122     -0.259360
      5.05733      8.02780     10.10054         0.082929      0.000000      0.070159
      6.43147      0.00000      9.52007         0.021121      0.000000      0.384539
      0.01268      0.00000     10.37744         0.097100      0.000000      0.487317
      1.02830      2.88525      3.21327        -0.024642     -0.103321      0.000043
      1.02830     13.17035      3.21327        -0.024642      0.103321      0.000043
      5.90228     13.25364     10.18218         0.079291      0.076393      0.060528
      5.90228      2.80196     10.18218         0.079291     -0.076393      0.060528
      0.81221     10.64976     10.26281        -0.031819      0.234457     -0.148763
      0.81221      5.40584     10.26281        -0.031819     -0.234457     -0.148763
      7.67720      2.85381      3.13550         0.067801     -0.148084      0.246609
      7.67720     13.20179      3.13550         0.067801      0.148084      0.246609
      5.24032      0.00000      6.64243         0.049932      0.000000      0.135550
      1.49998      8.02780      7.11983        -0.040678      0.000000      0.027439
      0.41029      8.02780      8.29406         0.367600      0.000000      0.169909
      7.05592     10.52080      4.45423         0.043093     -0.025925     -0.042780
      7.05592      5.53480      4.45423         0.043093      0.025925     -0.042780
      8.35225     10.34890      5.40277        -0.031546     -0.056785     -0.079644
      8.35225      5.70670      5.40277        -0.031546      0.056785     -0.079644
      2.30644     13.81678      8.08507         0.015002     -0.059523     -0.057472
      2.30644      2.23882      8.08507         0.015002      0.059523     -0.057472
      0.97076     14.14144      8.82267        -0.109234      0.004308     -0.076030
      0.97076      1.91416      8.82267        -0.109234     -0.004308     -0.076030
      7.27423     10.00962      8.51283         0.072974      0.030310     -0.024993
      7.27423      6.04598      8.51283         0.072974     -0.030310     -0.024993
      5.74920     10.05103      8.79488        -0.067094      0.017195     -0.064028
      5.74920      6.00457      8.79488        -0.067094     -0.017195     -0.064028
      1.14047      9.95348      4.71101         0.028118      0.075472     -0.086843
      1.14047      6.10212      4.71101         0.028118     -0.075472     -0.086843
      1.57059     11.31376      5.32207        -0.048745      0.087846      0.068513
      1.57059      4.74184      5.32207        -0.048745     -0.087846      0.068513
      2.73182      8.02780      3.17547         0.075330      0.000000     -0.183727
      4.02841      8.02780      2.31727         0.056445      0.000000      0.091645
      5.09805      8.02780     11.07153        -0.013830      0.000000      0.117928
      5.98220      8.02780      9.74933         0.054489      0.000000      0.002283
      5.48972      0.00000      7.58074         0.183738      0.000000      0.218284
     -0.01316      0.00000     11.35780        -0.325791      0.000000     -0.264714
      5.49489      0.00000      9.74906         0.035871      0.000000     -0.106884
      0.96886      0.00000     10.18294         0.102785      0.000000     -0.272170
      1.72746      2.73608      3.87763        -0.052501     -0.040280     -0.189435
      1.72746     13.31952      3.87763        -0.052501      0.040280     -0.189435
      0.91725      2.03685      2.70023         0.052177      0.060534      0.069030
      0.91725     14.01875      2.70023         0.052177     -0.060534      0.069030
      5.10618     13.12196     10.72911         0.003588     -0.126278     -0.083190
      5.10618      2.93364     10.72911         0.003588      0.126278     -0.083190
      6.27824     14.12887     10.42479        -0.039408      0.249350     -0.305302
      6.27824      1.92673     10.42479        -0.039408     -0.249350     -0.305302
      9.54685     10.40531     10.64544        -0.019703     -0.029155     -0.052580
      9.54685      5.65029     10.64544        -0.019703      0.029155     -0.052580
      1.44619      9.92481     10.52850         0.107769     -0.199399     -0.043433
      1.44619      6.13079     10.52850         0.107769      0.199399     -0.043433
      8.04100      1.95441      3.07717         0.151445     -0.092464     -0.076892
      8.04100     14.10119      3.07717         0.151445      0.092464     -0.076892
      7.08282      2.92763      2.25803        -0.121868      0.064302     -0.100213
      7.08282     13.12797      2.25803        -0.121868     -0.064302     -0.100213
      6.03681      0.00000      5.39404        -0.073673      0.000000      0.439343
      4.26293      0.00000      6.57359        -0.232614      0.000000     -0.073268
 -----------------------------------------------------------------------------------
    total drift:                                0.008661      0.000000     -0.039042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -664.1625837871 eV

  energy  without entropy=     -664.0954497054  energy(sigma->0) =     -664.12901675
 
 d Force = 0.1407621E+00[ 0.117E+00, 0.164E+00]  d Energy = 0.1409416E+00-0.180E-03
 d Force = 0.2895557E+03[ 0.290E+03, 0.289E+03]  d Ewald  = 0.2895553E+03 0.461E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.140942  1 .order   -0.140762   -0.164498   -0.117026
  (g-gl).g = 0.554E+00      g.g   = 0.703E+00  gl.gl    = 0.782E+00
 g(Force)  = 0.703E+00   g(Stress)= 0.000E+00 ortho     = 0.432E-01
 gamma     =   0.70759
 trial     =   0.22419
 opt step  =   0.77684  (harmonic =   0.77684) maximal distance =0.15832411
 next E    =  -664.306648   (d E  =  -0.28501)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8912428E+00  (-0.4750005E+02)
 number of electron     559.9999930 magnetization 
 augmentation part       34.5195541 magnetization 

  free energy =  -0.654582909332E+03  energy without entropy=  -0.654515026156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1773553E+01  (-0.1782555E+01)
 number of electron     559.9999929 magnetization 
 augmentation part       35.0102331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5622
  0.5622

  free energy =  -0.656356462695E+03  energy without entropy=  -0.656356459196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4308759E+00  (-0.9779043E+00)
 number of electron     559.9999929 magnetization 
 augmentation part       34.3745118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5708
  0.8265  0.3152

  free energy =  -0.655925586792E+03  energy without entropy=  -0.655844865645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1719414E+00  (-0.2147036E+00)
 number of electron     559.9999932 magnetization 
 augmentation part       34.5053487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4493
  0.8343  0.2947  0.2188

  free energy =  -0.655753645415E+03  energy without entropy=  -0.655693055798E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1574368E-01  (-0.2223791E+00)
 number of electron     559.9999927 magnetization 
 augmentation part       34.5912444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6613
  1.1156  1.1156  0.3058  0.1083

  free energy =  -0.655737901733E+03  energy without entropy=  -0.655673964109E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6846870E-02  (-0.4522931E-01)
 number of electron     559.9999929 magnetization 
 augmentation part       34.7436501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7544
  1.8551  0.9755  0.4169  0.4169  0.1076

  free energy =  -0.655744748603E+03  energy without entropy=  -0.655698916504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.5641958E-01  (-0.9921989E-01)
 number of electron     559.9999930 magnetization 
 augmentation part       34.4755092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.0943  0.9342  0.9342  0.3640  0.3640  0.1078

  free energy =  -0.655688329020E+03  energy without entropy=  -0.655623999369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1638218E-01  (-0.2627304E-01)
 number of electron     559.9999929 magnetization 
 augmentation part       34.6182438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.2678  1.0240  1.0240  0.5898  0.3324  0.3324  0.1079

  free energy =  -0.655671946840E+03  energy without entropy=  -0.655611263782E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.3956605E-02  (-0.6111572E-03)
 number of electron     559.9999929 magnetization 
 augmentation part       34.5731292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8671
  2.3081  1.1926  1.1926  0.8102  0.6607  0.3325  0.3325  0.1079

  free energy =  -0.655667990236E+03  energy without entropy=  -0.655599742098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.2397835E-03  (-0.4042423E-03)
 number of electron     559.9999929 magnetization 
 augmentation part       34.5731292 magnetization 

  free energy =  -0.655668230019E+03  energy without entropy=  -0.655601453725E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1906       2 -39.1873       3 -38.5080       4 -38.5080       5 -39.2424
       6 -37.3613       7 -37.1821       8 -37.1821       9 -42.2262      10 -42.2262
      11 -45.2009      12 -45.2009      13 -45.2013      14 -44.6111      15 -45.2869
      16 -45.2869      17-100.4228      18-100.4228      19-100.1548      20-100.1548
      21 -96.1462      22 -96.1462      23 -96.1276      24 -96.1276      25 -97.6435
      26 -98.5642      27 -97.3267      28 -97.3267      29 -98.5481      30 -96.1920
      31 -96.1498      32 -96.1498      33 -79.9052      34 -79.9052      35 -80.2530
      36 -80.2530      37 -80.2321      38 -80.2321      39 -80.2780      40 -80.2780
      41 -79.8712      42 -79.8712      43 -80.0043      44 -80.0043      45 -79.5315
      46 -79.5315      47 -79.3624      48 -79.3624      49 -79.6788      50 -78.7416
      51 -78.7416      52 -80.4121      53 -80.4121      54 -80.7406      55 -80.7406
      56 -79.0194      57 -79.0194      58 -77.6003      59 -75.8267      60 -75.8267
      61 -75.9967      62 -75.9967      63 -75.9114      64 -75.9114      65 -75.8858
      66 -75.8858      67 -75.7507      68 -75.7507      69 -76.1648      70 -76.1648
      71 -76.1122      72 -76.1122      73 -75.8762      74 -75.8762      75 -80.9805
      76 -79.5472      77 -82.2803      78 -78.5280      79 -78.5280      80 -81.8310
      81 -81.8310      82 -81.3719      83 -81.3719      84 -77.6258      85 -77.6258
      86 -79.7297      87 -42.4621      88 -43.1342      89 -41.4460      90 -41.4460
      91 -42.9496      92 -42.9496      93 -42.9659      94 -42.9659      95 -44.0204
      96 -44.0204      97 -44.0647      98 -44.0647      99 -44.2609     100 -44.2609
     101 -42.4655     102 -42.4655     103 -42.9960     104 -42.9960     105 -41.7121
     106 -41.4556     107 -44.7607     108 -44.3509     109 -43.8617     110 -46.0405
     111 -44.3254     112 -45.9487     113 -42.4597     114 -42.4597     115 -41.5900
     116 -41.5900     117 -45.6832     118 -45.6832     119 -45.0822     120 -45.0822
     121 -44.9583     122 -44.9583     123 -43.9644     124 -43.9644     125 -41.7723
     126 -41.7723     127 -39.7202     128 -39.7202     129 -41.7921     130 -43.0137
 
 
 
 E-fermi :  -2.0322     XC(G=0):  -4.2351     alpha+bet : -3.1975

 Fermi energy:        -2.0322426484

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9776      2.00000
      2     -31.9232      2.00000
      3     -31.2462      2.00000
      4     -31.2461      2.00000
      5     -30.0989      2.00000
      6     -29.9285      2.00000
      7     -29.9274      2.00000
      8     -29.9153      2.00000
      9     -28.8717      2.00000
     10     -28.8671      2.00000
     11     -28.6528      2.00000
     12     -28.6484      2.00000
     13     -26.9349      2.00000
     14     -26.4444      2.00000
     15     -26.4371      2.00000
     16     -25.7309      2.00000
     17     -25.7297      2.00000
     18     -25.6053      2.00000
     19     -25.4753      2.00000
     20     -25.4272      2.00000
     21     -25.0343      2.00000
     22     -25.0307      2.00000
     23     -24.7996      2.00000
     24     -24.7995      2.00000
     25     -24.7318      2.00000
     26     -24.7297      2.00000
     27     -24.6183      2.00000
     28     -24.6161      2.00000
     29     -24.5904      2.00000
     30     -24.5856      2.00000
     31     -24.5248      2.00000
     32     -24.5210      2.00000
     33     -24.5204      2.00000
     34     -24.4725      2.00000
     35     -24.4246      2.00000
     36     -24.4161      2.00000
     37     -24.4041      2.00000
     38     -24.3201      2.00000
     39     -24.2705      2.00000
     40     -24.1625      2.00000
     41     -23.7746      2.00000
     42     -23.7711      2.00000
     43     -23.4097      2.00000
     44     -23.3481      2.00000
     45     -23.3478      2.00000
     46     -23.1178      2.00000
     47     -23.1150      2.00000
     48     -22.3875      2.00000
     49     -22.2834      2.00000
     50     -22.2815      2.00000
     51     -20.6105      2.00000
     52     -20.6102      2.00000
     53     -20.5074      2.00000
     54     -20.5047      2.00000
     55     -20.4311      2.00000
     56     -20.4281      2.00000
     57     -20.3882      2.00000
     58     -20.3862      2.00000
     59     -20.1834      2.00000
     60     -20.1812      2.00000
     61     -20.1478      2.00000
     62     -20.1469      2.00000
     63     -18.7246      2.00000
     64     -18.1450      2.00000
     65     -17.3176      2.00000
     66     -16.9622      2.00000
     67     -16.8933      2.00000
     68     -16.0357      2.00000
     69     -16.0178      2.00000
     70     -15.9364      2.00000
     71     -15.5039      2.00000
     72     -15.4992      2.00000
     73     -15.4850      2.00000
     74     -15.2637      2.00000
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    307       2.1802      0.00000
    308       2.2030      0.00000
    309       2.2250      0.00000
    310       2.3628      0.00000
    311       2.4530      0.00000
    312       2.4544      0.00000
    313       2.5547      0.00000
    314       2.5703      0.00000
    315       2.5833      0.00000
    316       2.6408      0.00000
    317       2.6857      0.00000
    318       2.7159      0.00000
    319       2.7411      0.00000
    320       2.7995      0.00000
    321       2.8013      0.00000
    322       2.8383      0.00000
    323       2.8903      0.00000
    324       2.9216      0.00000
    325       2.9371      0.00000
    326       2.9868      0.00000
    327       3.0020      0.00000
    328       3.0235      0.00000
    329       3.1221      0.00000
    330       3.1470      0.00000
    331       3.1532      0.00000
    332       3.1681      0.00000
    333       3.2264      0.00000
    334       3.3250      0.00000
    335       3.3439      0.00000
    336       3.3482      0.00000
    337       3.4519      0.00000
    338       3.4558      0.00000
    339       3.4700      0.00000
    340       3.4767      0.00000
    341       3.5744      0.00000
    342       3.6443      0.00000
    343       3.6447      0.00000
    344       3.6888      0.00000
    345       3.6965      0.00000
    346       3.7524      0.00000
    347       3.7795      0.00000
    348       3.8070      0.00000
    349       3.8931      0.00000
    350       3.8940      0.00000
    351       3.9053      0.00000
    352       3.9358      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.658  -0.260   0.000  -0.004   0.002   0.000  -0.003   0.002
 -0.260  -1.888   0.000  -0.004   0.003   0.000  -0.004   0.003
  0.000   0.000 -17.225  -0.000  -0.000 -16.962  -0.000  -0.000
 -0.004  -0.004  -0.000 -17.238  -0.005  -0.000 -16.974  -0.004
  0.002   0.003  -0.000  -0.005 -17.241  -0.000  -0.004 -16.978
  0.000   0.000 -16.962  -0.000  -0.000 -16.695  -0.000  -0.000
 -0.003  -0.004  -0.000 -16.974  -0.004  -0.000 -16.707  -0.004
  0.002   0.003  -0.000  -0.004 -16.978  -0.000  -0.004 -16.711
 -0.000  -0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.004  -0.000  -0.000
 -0.002  -0.000  -0.000  -0.005  -0.002  -0.000  -0.005  -0.002
 -0.004  -0.001  -0.000   0.003  -0.004  -0.000   0.003  -0.003
 -0.007  -0.001  -0.000   0.000   0.003  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.005   0.000  -0.064   0.051   0.000   0.065  -0.052   0.000   0.000   0.002   0.003   0.005
 -0.005   0.217   0.000   0.094  -0.133   0.000  -0.060   0.103   0.000   0.000  -0.006  -0.015  -0.017
  0.000   0.000   4.066   0.000   0.000  -1.960   0.000   0.000  -0.060   0.061   0.000   0.000   0.000
 -0.064   0.094   0.000   3.021  -0.513   0.000  -1.071   0.452   0.000   0.000   0.022  -0.019  -0.043
  0.051  -0.133   0.000  -0.513   2.710   0.000   0.452  -0.802   0.000   0.000   0.021  -0.019   0.010
  0.000   0.000  -1.960   0.000   0.000   1.869   0.000   0.000   0.049  -0.048   0.000   0.000   0.000
  0.065  -0.060   0.000  -1.071   0.452   0.000   1.131  -0.394   0.000   0.000  -0.011   0.013   0.038
 -0.052   0.103   0.000   0.452  -0.802   0.000  -0.394   0.902   0.000   0.000  -0.016   0.023  -0.014
  0.000   0.000  -0.060   0.000   0.000   0.049   0.000   0.000   0.008  -0.003   0.000   0.000   0.000
  0.000   0.000   0.061   0.000   0.000  -0.048   0.000   0.000  -0.003   0.012   0.000   0.000   0.000
  0.002  -0.006   0.000   0.022   0.021   0.000  -0.011  -0.016   0.000   0.000   0.002  -0.001   0.000
  0.003  -0.015   0.000  -0.019  -0.019   0.000   0.013   0.023   0.000   0.000  -0.001   0.004   0.001
  0.005  -0.017   0.000  -0.043   0.010   0.000   0.038  -0.014   0.000   0.000   0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195051
  Edisp (eV):   -8.64467

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   97371.60414 95951.98343************     0.00000    -0.00000    32.51277
  Hartree106423.49906105586.07611-94352.60139     0.00000    -0.00000   146.67777
  E(xc)   -2502.11032 -2505.17911 -2503.97037     0.00000     0.00000     0.88018
  Local  ************************194506.01772     0.00000    -0.00000  -178.46936
  n-local  -663.42650  -674.59210  -678.15794    -0.00000     0.00000   -12.46730
  augment   147.82472   160.68815   161.63803    -0.00000    -0.00000    -0.95549
  Kinetic 10100.85723 10309.35068 10286.08765    -0.00000    -0.00000    10.35172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.75873    -9.08711    -7.09476    -0.00000     0.00000     0.01937
  -------------------------------------------------------------------------------------
  Total       9.17750     9.09216     1.42750     0.00000     0.00000    -1.45034
  in kB       3.99077     3.95366     0.62074     0.00000     0.00000    -0.63067
  external pressure =        2.86 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.138E+03 0.212E-11 0.843E+03   -.137E+03 -.477E-11 -.845E+03   -.131E+01 0.000E+00 0.153E+01   0.620E-01 0.736E-12 0.185E+00
   -.132E+03 0.181E-11 -.449E+02   0.132E+03 0.112E-11 0.409E+02   0.448E+00 0.000E+00 0.361E+01   -.549E-01 0.484E-12 0.361E+00
   0.628E+02 -.797E+02 0.133E+03   -.630E+02 0.792E+02 -.137E+03   0.151E+00 0.524E+00 0.347E+01   -.196E-01 -.112E+00 0.401E+00
   0.628E+02 0.797E+02 0.133E+03   -.630E+02 -.792E+02 -.137E+03   0.151E+00 -.524E+00 0.347E+01   -.196E-01 0.112E+00 0.401E+00
   -.948E+02 0.566E-13 0.188E+02   0.960E+02 -.959E-12 -.214E+02   -.103E+01 0.000E+00 0.240E+01   0.982E-02 -.118E-11 0.266E+00
   0.107E+03 0.836E-12 0.848E+03   -.105E+03 -.123E-11 -.852E+03   -.102E+01 0.000E+00 0.321E+01   -.246E+00 -.380E-12 0.325E+00
   -.593E+02 -.960E+02 0.783E+03   0.599E+02 0.955E+02 -.787E+03   -.405E+00 0.200E+00 0.344E+01   -.173E+00 0.208E+00 0.313E+00
   -.593E+02 0.960E+02 0.783E+03   0.599E+02 -.955E+02 -.787E+03   -.405E+00 -.200E+00 0.344E+01   -.173E+00 -.208E+00 0.313E+00
   0.503E+01 0.589E+01 0.899E+02   -.516E+01 -.579E+01 -.916E+02   0.307E+00 -.341E+00 0.117E+01   0.152E-01 -.313E-01 0.618E-01
   0.503E+01 -.589E+01 0.899E+02   -.516E+01 0.579E+01 -.916E+02   0.307E+00 0.341E+00 0.117E+01   0.152E-01 0.313E-01 0.618E-01
   0.767E+01 0.153E+02 -.227E+03   -.757E+01 -.148E+02 0.226E+03   0.266E-01 -.262E+00 0.106E+01   0.154E-01 -.676E-01 0.669E-01
   0.767E+01 -.153E+02 -.227E+03   -.757E+01 0.148E+02 0.226E+03   0.266E-01 0.262E+00 0.106E+01   0.154E-01 0.676E-01 0.669E-01
   0.145E+02 -.150E-13 -.229E+03   -.148E+02 -.596E-13 0.228E+03   0.259E+00 0.000E+00 0.875E+00   0.923E-03 -.249E-12 0.367E-01
   0.308E+02 0.287E-12 -.278E+03   -.307E+02 0.486E-13 0.277E+03   -.155E+00 0.000E+00 0.165E+01   -.518E-01 0.140E-12 0.110E+00
   0.754E+00 -.228E+02 -.194E+03   -.125E+01 0.214E+02 0.194E+03   0.516E+00 0.138E+01 -.359E+00   -.738E-02 -.345E-01 0.483E-01
   0.754E+00 0.228E+02 -.194E+03   -.125E+01 -.214E+02 0.194E+03   0.516E+00 -.138E+01 -.359E+00   -.738E-02 0.345E-01 0.483E-01
   0.182E+02 0.326E+01 -.364E+03   -.152E+02 -.381E+01 0.357E+03   -.304E+01 0.105E+01 0.726E+01   0.189E-01 -.820E-01 0.167E+00
   0.182E+02 -.326E+01 -.364E+03   -.152E+02 0.381E+01 0.357E+03   -.304E+01 -.105E+01 0.726E+01   0.189E-01 0.820E-01 0.167E+00
   0.214E+02 -.936E+01 -.398E+03   -.181E+02 0.105E+02 0.393E+03   -.345E+01 -.135E+01 0.510E+01   -.558E-01 -.154E+00 0.264E+00
   0.214E+02 0.936E+01 -.398E+03   -.181E+02 -.105E+02 0.393E+03   -.345E+01 0.135E+01 0.510E+01   -.558E-01 0.154E+00 0.264E+00
   0.116E+02 0.744E+01 0.756E+03   -.115E+02 -.791E+01 -.761E+03   -.208E+00 0.409E+00 0.504E+01   0.372E-01 0.586E-01 0.883E-01
   0.116E+02 -.744E+01 0.756E+03   -.115E+02 0.791E+01 -.761E+03   -.208E+00 -.409E+00 0.504E+01   0.372E-01 -.586E-01 0.883E-01
   -.383E+01 0.270E+02 0.723E+03   0.246E+01 -.269E+02 -.727E+03   0.166E+01 -.167E+00 0.361E+01   -.104E+00 0.437E-01 0.301E+00
   -.383E+01 -.270E+02 0.723E+03   0.246E+01 0.269E+02 -.727E+03   0.166E+01 0.167E+00 0.361E+01   -.104E+00 -.437E-01 0.301E+00
   0.984E+02 0.162E-12 0.223E+02   -.982E+02 0.435E-12 -.230E+02   -.230E+00 0.000E+00 0.302E+00   -.103E-01 0.725E-12 0.297E+00
   -.501E+02 -.167E-11 -.641E+03   0.502E+02 0.257E-12 0.640E+03   -.408E+00 0.000E+00 0.366E+00   0.105E+00 0.920E-12 0.216E+00
   -.510E+02 -.990E+02 -.204E+03   0.512E+02 0.990E+02 0.203E+03   -.276E+00 0.846E-01 0.834E+00   -.863E-02 -.706E-01 0.221E+00
   -.510E+02 0.990E+02 -.204E+03   0.512E+02 -.990E+02 0.203E+03   -.276E+00 -.846E-01 0.834E+00   -.863E-02 0.706E-01 0.221E+00
   0.110E+02 0.149E-11 0.272E+03   -.928E+01 0.173E-12 -.276E+03   -.148E+01 0.000E+00 0.262E+01   0.315E-01 -.867E-12 0.268E+00
   0.373E+02 0.433E-12 0.688E+03   -.378E+02 -.112E-11 -.689E+03   0.418E+00 0.000E+00 0.104E+01   0.231E-02 -.683E-12 0.156E+00
   -.479E+01 -.759E+02 0.401E+03   0.428E+01 0.758E+02 -.402E+03   0.470E+00 -.717E-01 0.102E+01   0.903E-02 0.119E+00 0.267E+00
   -.479E+01 0.759E+02 0.401E+03   0.428E+01 -.758E+02 -.402E+03   0.470E+00 0.717E-01 0.102E+01   0.903E-02 -.119E+00 0.267E+00
   -.346E+02 -.219E+03 -.756E+03   0.354E+02 0.250E+03 0.783E+03   -.559E+00 -.301E+02 -.277E+02   -.677E-01 -.178E+00 0.194E+00
   -.346E+02 0.219E+03 -.756E+03   0.354E+02 -.250E+03 0.783E+03   -.559E+00 0.301E+02 -.277E+02   -.677E-01 0.178E+00 0.194E+00
   -.388E+02 0.256E+03 -.640E+03   0.387E+02 -.291E+03 0.659E+03   0.136E+00 0.351E+02 -.189E+02   0.466E-01 -.113E+00 0.169E+00
   -.388E+02 -.256E+03 -.640E+03   0.387E+02 0.291E+03 0.659E+03   0.136E+00 -.351E+02 -.189E+02   0.466E-01 0.113E+00 0.169E+00
   0.263E+03 -.420E+02 -.312E+03   -.302E+03 0.510E+02 0.299E+03   0.393E+02 -.905E+01 0.132E+02   0.277E-02 -.679E-01 0.169E+00
   0.263E+03 0.420E+02 -.312E+03   -.302E+03 -.510E+02 0.299E+03   0.393E+02 0.905E+01 0.132E+02   0.277E-02 0.679E-01 0.169E+00
   -.566E+02 -.172E+03 -.657E+03   0.710E+02 0.195E+03 0.675E+03   -.143E+02 -.225E+02 -.186E+02   0.112E-01 -.549E-01 0.144E+00
   -.566E+02 0.172E+03 -.657E+03   0.710E+02 -.195E+03 0.675E+03   -.143E+02 0.225E+02 -.186E+02   0.112E-01 0.549E-01 0.144E+00
   -.508E+02 0.188E+03 -.626E+03   0.653E+02 -.220E+03 0.640E+03   -.144E+02 0.313E+02 -.142E+02   -.178E+00 -.137E+00 0.367E+00
   -.508E+02 -.188E+03 -.626E+03   0.653E+02 0.220E+03 0.640E+03   -.144E+02 -.313E+02 -.142E+02   -.178E+00 0.137E+00 0.367E+00
   0.255E+03 0.200E+02 -.364E+03   -.294E+03 -.253E+02 0.352E+03   0.389E+02 0.551E+01 0.116E+02   -.484E-02 -.163E+00 0.285E+00
   0.255E+03 -.200E+02 -.364E+03   -.294E+03 0.253E+02 0.352E+03   0.389E+02 -.551E+01 0.116E+02   -.484E-02 0.163E+00 0.285E+00
   -.126E+03 -.282E+02 0.806E+02   0.152E+03 0.302E+02 -.129E+03   -.268E+02 -.189E+01 0.476E+02   0.100E-01 -.794E-01 0.201E+00
   -.126E+03 0.282E+02 0.806E+02   0.152E+03 -.302E+02 -.129E+03   -.268E+02 0.189E+01 0.476E+02   0.100E-01 0.794E-01 0.201E+00
   -.120E+03 -.166E+02 0.643E+02   0.144E+03 0.201E+02 -.112E+03   -.246E+02 -.328E+01 0.468E+02   -.316E-01 -.931E-01 0.264E+00
   -.120E+03 0.166E+02 0.643E+02   0.144E+03 -.201E+02 -.112E+03   -.246E+02 0.328E+01 0.468E+02   -.316E-01 0.931E-01 0.264E+00
   0.794E+02 0.290E-11 -.597E+03   -.585E+02 0.183E-12 0.616E+03   -.209E+02 0.000E+00 -.198E+02   0.181E+00 0.704E-12 0.535E+00
   0.732E+01 0.923E+02 -.729E+01   -.880E+01 -.533E+02 0.709E+01   0.166E+01 -.388E+02 -.556E-01   0.425E-01 -.878E-01 0.202E+00
   0.732E+01 -.923E+02 -.729E+01   -.880E+01 0.533E+02 0.709E+01   0.166E+01 0.388E+02 -.556E-01   0.425E-01 0.878E-01 0.202E+00
   -.917E+02 -.423E+02 -.807E+03   0.108E+03 0.259E+02 0.837E+03   -.172E+02 0.165E+02 -.301E+02   -.147E-02 -.128E+00 0.134E+00
   -.917E+02 0.423E+02 -.807E+03   0.108E+03 -.259E+02 0.837E+03   -.172E+02 -.165E+02 -.301E+02   -.147E-02 0.128E+00 0.134E+00
   -.974E+02 0.143E+01 -.705E+03   0.104E+03 0.303E+02 0.715E+03   -.627E+01 -.313E+02 -.976E+01   -.411E-01 -.127E+00 0.143E+00
   -.974E+02 -.143E+01 -.705E+03   0.104E+03 -.303E+02 0.715E+03   -.627E+01 0.313E+02 -.976E+01   -.411E-01 0.127E+00 0.143E+00
   0.162E+02 0.530E+02 0.921E+02   -.379E+02 -.364E+02 -.119E+03   0.215E+02 -.164E+02 0.268E+02   0.148E-01 -.107E+00 0.188E+00
   0.162E+02 -.530E+02 0.921E+02   -.379E+02 0.364E+02 -.119E+03   0.215E+02 0.164E+02 0.268E+02   0.148E-01 0.107E+00 0.188E+00
   -.192E+00 0.165E-11 0.584E+03   -.238E+02 0.313E-12 -.624E+03   0.241E+02 0.000E+00 0.391E+02   -.230E-01 0.175E-12 0.159E+00
   0.304E+02 -.255E+03 0.936E+03   -.391E+02 0.297E+03 -.959E+03   0.879E+01 -.423E+02 0.225E+02   -.790E-01 0.250E+00 0.532E-02
   0.304E+02 0.255E+03 0.936E+03   -.391E+02 -.297E+03 -.959E+03   0.879E+01 0.423E+02 0.225E+02   -.790E-01 -.250E+00 0.532E-02
   0.239E+02 0.327E+03 0.761E+03   -.323E+02 -.373E+03 -.760E+03   0.835E+01 0.463E+02 -.127E+01   0.106E+00 0.773E-01 0.733E-01
   0.239E+02 -.327E+03 0.761E+03   -.323E+02 0.373E+03 -.760E+03   0.835E+01 -.463E+02 -.127E+01   0.106E+00 -.773E-01 0.733E-01
   -.241E+03 -.542E+02 0.980E+03   0.283E+03 0.615E+02 -.101E+04   -.416E+02 -.747E+01 0.255E+02   -.697E-01 0.792E-01 0.341E-01
   -.241E+03 0.542E+02 0.980E+03   0.283E+03 -.615E+02 -.101E+04   -.416E+02 0.747E+01 0.255E+02   -.697E-01 -.792E-01 0.341E-01
   0.229E+03 -.114E+03 0.972E+03   -.265E+03 0.135E+03 -.999E+03   0.358E+02 -.216E+02 0.270E+02   0.692E-01 0.578E-01 0.262E-01
   0.229E+03 0.114E+03 0.972E+03   -.265E+03 -.135E+03 -.999E+03   0.358E+02 0.216E+02 0.270E+02   0.692E-01 -.578E-01 0.262E-01
   0.449E+02 0.216E+03 0.101E+04   -.534E+02 -.251E+03 -.104E+04   0.854E+01 0.352E+02 0.329E+02   -.897E-01 -.701E-01 -.842E-01
   0.449E+02 -.216E+03 0.101E+04   -.534E+02 0.251E+03 -.104E+04   0.854E+01 -.352E+02 0.329E+02   -.897E-01 0.701E-01 -.842E-01
   -.228E+03 0.718E+02 0.706E+03   0.267E+03 -.725E+02 -.710E+03   -.393E+02 0.585E+00 0.393E+01   0.201E+00 0.524E-01 0.172E+00
   -.228E+03 -.718E+02 0.706E+03   0.267E+03 0.725E+02 -.710E+03   -.393E+02 -.585E+00 0.393E+01   0.201E+00 -.524E-01 0.172E+00
   -.919E+00 -.165E+03 0.288E+03   0.418E+01 0.186E+03 -.260E+03   -.334E+01 -.214E+02 -.276E+02   0.249E-01 0.797E-01 0.130E+00
   -.919E+00 0.165E+03 0.288E+03   0.418E+01 -.186E+03 -.260E+03   -.334E+01 0.214E+02 -.276E+02   0.249E-01 -.797E-01 0.130E+00
   0.146E+03 0.897E+02 0.304E+03   -.167E+03 -.951E+02 -.273E+03   0.213E+02 0.542E+01 -.320E+02   -.158E+00 0.335E-01 0.359E+00
   0.146E+03 -.897E+02 0.304E+03   -.167E+03 0.951E+02 -.273E+03   0.213E+02 -.542E+01 -.320E+02   -.158E+00 -.335E-01 0.359E+00
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   -.633E+02 -.240E+02 -.121E+02   0.692E+02 0.252E+02 0.174E+02   -.603E+01 -.115E+01 -.550E+01   -.414E-02 -.119E-01 0.331E-01
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 -----------------------------------------------------------------------------------------------
   0.192E+02 0.103E-09 -.356E+03   0.118E-11 -.500E-12 0.216E-11   -.186E+02 0.000E+00 0.339E+03   -.518E+00 0.715E-12 0.164E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.54488      8.02780      1.51044         0.014475      0.000000     -0.156399
      4.94997      8.02780      5.49618         0.012739      0.000000      0.075956
      5.32959     12.97685      4.36139         0.018872     -0.059015     -0.039250
      5.32959      3.07875      4.36139         0.018872      0.059015     -0.039250
      0.54160      0.00000      5.27824         0.020273      0.000000      0.056150
      3.44016      0.00000      1.54036        -0.083409      0.000000     -0.209373
      2.71345      5.33037      1.94416        -0.028440     -0.068839     -0.109593
      2.71345     10.72523      1.94416        -0.028440      0.068839     -0.109593
      9.09487     11.80264      3.31373         0.195487     -0.233212     -0.326873
      9.09487      4.25296      3.31373         0.195487      0.233212     -0.326873
      1.05059     11.69306      8.53813         0.148935      0.200232      0.255661
      1.05059      4.36254      8.53813         0.148935     -0.200232      0.255661
      8.14830      0.00000      8.83675        -0.135820      0.000000      0.304394
      3.21123      8.02780      9.00143        -0.097366      0.000000      0.174351
      5.98429     12.43589      8.29267         0.015260      0.011734     -0.012854
      5.98429      3.61971      8.29267         0.015260     -0.011734     -0.012854
      8.52867     13.36462      7.09619         0.080486      0.459153      0.099906
      8.52867      2.69098      7.09619         0.080486     -0.459153      0.099906
      3.70868     10.82264      7.36166        -0.231460     -0.389426      0.118126
      3.70868      5.23296      7.36166        -0.231460      0.389426      0.118126
      9.27181      5.26966      0.65296        -0.080967      0.005301      0.153273
      9.27181     10.78594      0.65296        -0.080967     -0.005301      0.153273
      4.74853      2.94543      0.90481         0.191538     -0.019117      0.094361
      4.74853     13.11017      0.90481         0.191538      0.019117      0.094361
      1.84008      8.02780      5.24504        -0.082329      0.000000     -0.090051
      7.99759      8.02780      8.44691        -0.165550      0.000000      0.084935
      2.82597     14.10058      6.24676        -0.001875     -0.006983      0.014237
      2.82597      1.95502      6.24676        -0.001875      0.006983      0.014237
      6.78414      0.00000      4.31886         0.351492      0.000000     -0.577700
      0.42857      0.00000      2.40542        -0.148612      0.000000     -0.068122
      5.66082      6.15494      3.35536        -0.041655     -0.089091     -0.090786
      5.66082      9.90066      3.35536        -0.041655      0.089091     -0.090786
      4.09701     11.91734      8.31509         0.101265      0.286881      0.316668
      4.09701      4.13826      8.31509         0.101265     -0.286881      0.316668
      8.85236     12.12827      7.88519         0.068184     -0.358199      0.198538
      8.85236      3.92733      7.88519         0.068184      0.358199      0.198538
      7.03744     13.44715      6.98622        -0.243617     -0.165491      0.174486
      7.03744      2.60845      6.98622        -0.243617      0.165491      0.174486
      8.93493     14.52489      8.01757         0.056529     -0.028099     -0.113055
      8.93493      1.53071      8.01757         0.056529      0.028099     -0.113055
      4.10004      9.52395      8.02961        -0.114124     -0.086963     -0.030030
      4.10004      6.53165      8.02961        -0.114124      0.086963     -0.030030
      2.21452     10.84506      7.25624         0.145697      0.038977     -0.086625
      2.21452      5.21054      7.25624         0.145697     -0.038977     -0.086625
      9.23379     13.45145      5.85514        -0.135647      0.029899     -0.152601
      9.23379      2.60415      5.85514        -0.135647     -0.029899     -0.152601
      4.40228     10.93976      6.10306        -0.078314      0.090316     -0.163708
      4.40228      5.11584      6.10306        -0.078314     -0.090316     -0.163708
      1.39049      8.02780      8.13783         0.261473      0.000000     -0.254530
      7.82980     11.01898      4.92244         0.222949      0.175142     -0.019307
      7.82980      5.03662      4.92244         0.222949     -0.175142     -0.019307
      1.77387     13.59746      8.95917        -0.616541     -0.029808      0.065153
      1.77387      2.45814      8.95917        -0.616541      0.029808      0.065153
      6.54337     10.61587      8.78347        -0.158782      0.312009      0.268259
      6.54337      5.43973      8.78347        -0.158782     -0.312009      0.268259
      1.02820     10.92157      4.60130        -0.169713      0.124181     -0.164675
      1.02820      5.13403      4.60130        -0.169713     -0.124181     -0.164675
      3.07571      8.02780      2.24492         0.104624      0.000000     -0.273323
      4.40985      4.25620      0.32237         0.000524     -0.191597      0.051965
      4.40985     11.79940      0.32237         0.000524      0.191597      0.051965
      9.02479      3.81356      0.87174         0.059467      0.304292      0.060218
      9.02479     12.24204      0.87174         0.059467     -0.304292      0.060218
      0.96026      5.49112     -0.00734         0.262642     -0.056890     -0.084416
      0.96026     10.56448     -0.00734         0.262642      0.056890     -0.084416
      8.20008      5.96552     -0.05894        -0.247309     -0.111955     -0.000380
      8.20008     10.09008     -0.05894        -0.247309      0.111955     -0.000380
      4.43668      1.82702      0.00171        -0.037249      0.155124     -0.046499
      4.43668     14.22858      0.00171        -0.037249     -0.155124     -0.046499
      6.22970      2.92347      1.18649        -0.275960     -0.051185     -0.086431
      6.22970     13.13213      1.18649        -0.275960      0.051185     -0.086431
      9.35447      5.85748      2.10736        -0.032906     -0.249599      0.279450
      9.35447     10.19812      2.10736        -0.032906      0.249599      0.279450
      3.99155      2.74240      2.22171         0.151627      0.063180     -0.133700
      3.99155     13.31320      2.22171         0.151627     -0.063180     -0.133700
      5.05579      8.02780     10.10849         0.094827      0.000000      0.061381
      6.45489      0.00000      9.63270        -0.514056      0.000000      0.476301
     -0.02501      0.00000     10.40611         0.206527      0.000000      0.018218
      1.02819      2.90013      3.19312         0.108884     -0.177066      0.071889
      1.02819     13.15547      3.19312         0.108884      0.177066      0.071889
      5.90709     13.24394     10.16929         0.385908      0.288610     -0.099891
      5.90709      2.81166     10.16929         0.385908     -0.288610     -0.099891
      0.81463     10.66289     10.26544         0.292075     -0.593903      0.315100
      0.81463      5.39271     10.26544         0.292075      0.593903      0.315100
      7.69450      2.84791      3.13435         0.076049     -0.336199      0.184097
      7.69450     13.20769      3.13435         0.076049      0.336199      0.184097
      5.22819      0.00000      6.68677         0.027577      0.000000      0.228341
      1.50028      8.02780      7.12165        -0.022362      0.000000      0.114999
      0.40852      8.02780      8.28670         0.120543      0.000000      0.274589
      7.07108     10.52761      4.45484        -0.088810     -0.119203     -0.124568
      7.07108      5.52799      4.45484        -0.088810      0.119203     -0.124568
      8.37747     10.35938      5.37705         0.013129     -0.125428     -0.014039
      8.37747      5.69622      5.37705         0.013129      0.125428     -0.014039
      2.29385     13.82178      8.10733         0.166936     -0.015559     -0.253880
      2.29385      2.23382      8.10733         0.166936      0.015559     -0.253880
      0.94849     14.14177      8.82587         0.235164     -0.245602     -0.034026
      0.94849      1.91383      8.82587         0.235164      0.245602     -0.034026
      7.25188      9.97754      8.55517         0.438964     -0.238895     -0.159895
      7.25188      6.07806      8.55517         0.438964      0.238895     -0.159895
      5.73636     10.05834      8.81472        -0.328769     -0.213380     -0.051359
      5.73636      5.99726      8.81472        -0.328769      0.213380     -0.051359
      1.16680      9.95264      4.68576         0.117438     -0.288508      0.008802
      1.16680      6.10296      4.68576         0.117438      0.288508      0.008802
      1.58126     11.32028      5.29150         0.031843      0.087332      0.167963
      1.58126      4.73532      5.29150         0.031843     -0.087332      0.167963
      2.73464      8.02780      3.15633        -0.019681      0.000000      0.245490
      4.05106      8.02780      2.32830        -0.044849      0.000000      0.134827
      5.09097      8.02780     11.07992         0.017844      0.000000      0.094999
      5.98370      8.02780      9.75858        -0.012831      0.000000      0.046481
      5.46324      0.00000      7.62908         0.109039      0.000000      0.116637
     -0.06353      0.00000     11.37677        -0.337669      0.000000      0.125966
      5.49182      0.00000      9.79042         0.585147      0.000000     -0.237214
      0.93321      0.00000     10.21753         0.017048      0.000000     -0.231096
      1.73873      2.74638      3.84640        -0.107206     -0.002154     -0.221443
      1.73873     13.30922      3.84640        -0.107206      0.002154     -0.221443
      0.91629      2.05126      2.68283         0.019106      0.077560      0.052286
      0.91629     14.00434      2.68283         0.019106     -0.077560      0.052286
      5.13504     13.08955     10.73358        -0.202964     -0.141723      0.078712
      5.13504      2.96605     10.73358        -0.202964      0.141723      0.078712
      6.26872     14.13610     10.39493        -0.105124      0.129631     -0.312366
      6.26872      1.91950     10.39493        -0.105124     -0.129631     -0.312366
      9.56071     10.39145     10.66849         0.107765      0.122859     -0.203991
      9.56071      5.66415     10.66849         0.107765     -0.122859     -0.203991
      1.46209      9.91627     10.54248        -0.341680      0.455072     -0.335423
      1.46209      6.13933     10.54248        -0.341680     -0.455072     -0.335423
      8.06893      1.95031      3.05146         0.100877      0.078635     -0.038884
      8.06893     14.10529      3.05146         0.100877     -0.078635     -0.038884
      7.09154      2.92443      2.25886        -0.127815      0.060524     -0.059373
      7.09154     13.13117      2.25886        -0.127815     -0.060524     -0.059373
      6.03941      0.00000      5.41151        -0.190943      0.000000      0.600947
      4.24865      0.00000      6.60706        -0.121495      0.000000     -0.055621
 -----------------------------------------------------------------------------------
    total drift:                                0.020122      0.000000     -0.009712


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -664.3129011067 eV

  energy  without entropy=     -664.2461248124  energy(sigma->0) =     -664.27951296
 
 d Force = 0.1480100E+00[ 0.753E-02, 0.288E+00]  d Energy = 0.1503173E+00-0.231E-02
 d Force = 0.7204185E+03[ 0.725E+03, 0.716E+03]  d Ewald  = 0.7204187E+03-0.240E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1531141E+00  (-0.1628159E+02)
 number of electron     559.9999901 magnetization 
 augmentation part       34.5727353 magnetization 

  free energy =  -0.655514876159E+03  energy without entropy=  -0.655443223875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5324194E+00  (-0.5798071E+00)
 number of electron     559.9999899 magnetization 
 augmentation part       34.7348190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4995
  0.4995

  free energy =  -0.656047295547E+03  energy without entropy=  -0.656000544445E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.6249258E-02  (-0.3715168E+00)
 number of electron     559.9999902 magnetization 
 augmentation part       34.4857612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4966
  0.8130  0.1801

  free energy =  -0.656053544805E+03  energy without entropy=  -0.655999316758E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1133308E+00  (-0.2309686E+00)
 number of electron     559.9999900 magnetization 
 augmentation part       34.4902600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4087
  0.8363  0.2810  0.1087

  free energy =  -0.655940214033E+03  energy without entropy=  -0.655885169775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5937231E-01  (-0.8244471E-01)
 number of electron     559.9999900 magnetization 
 augmentation part       34.6929900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6025
  1.0713  1.0713  0.1748  0.0927

  free energy =  -0.655880841724E+03  energy without entropy=  -0.655833273098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3066732E-02  (-0.5910824E-01)
 number of electron     559.9999902 magnetization 
 augmentation part       34.5063779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6841
  1.6683  0.8912  0.6085  0.1575  0.0949

  free energy =  -0.655883908456E+03  energy without entropy=  -0.655821132637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2383948E-01  (-0.6129280E-01)
 number of electron     559.9999900 magnetization 
 augmentation part       34.6413537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7423
  2.1134  0.9061  0.5919  0.5919  0.1557  0.0951

  free energy =  -0.655860068973E+03  energy without entropy=  -0.655799737633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3609531E-02  (-0.1169228E-01)
 number of electron     559.9999901 magnetization 
 augmentation part       34.5605680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.1827  0.9327  0.9327  0.5181  0.5181  0.1552  0.0951

  free energy =  -0.655856459443E+03  energy without entropy=  -0.655786389814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1074098E-02  (-0.7758989E-02)
 number of electron     559.9999900 magnetization 
 augmentation part       34.6171060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.2996  1.0849  1.0849  0.5976  0.5976  0.4808  0.1551  0.0951

  free energy =  -0.655855385345E+03  energy without entropy=  -0.655789889203E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.2190565E-02  (-0.1947495E-02)
 number of electron     559.9999901 magnetization 
 augmentation part       34.5857617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8895
  2.3945  1.7680  1.0890  0.8399  0.6129  0.6129  0.0951  0.1551  0.4383

  free energy =  -0.655853194780E+03  energy without entropy=  -0.655783229020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1221658E-03  (-0.3329839E-04)
 number of electron     559.9999901 magnetization 
 augmentation part       34.5857617 magnetization 

  free energy =  -0.655853316946E+03  energy without entropy=  -0.655783651404E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.2669       2 -39.2050       3 -38.5077       4 -38.5077       5 -39.2188
       6 -37.3769       7 -37.2185       8 -37.2185       9 -42.2371      10 -42.2371
      11 -45.1933      12 -45.1933      13 -45.2593      14 -44.6146      15 -45.2314
      16 -45.2314      17-100.3952      18-100.3952      19-100.1518      20-100.1518
      21 -96.1685      22 -96.1685      23 -96.1129      24 -96.1129      25 -97.6827
      26 -98.6165      27 -97.3153      28 -97.3153      29 -98.5127      30 -96.1903
      31 -96.1818      32 -96.1818      33 -79.8596      34 -79.8596      35 -80.1988
      36 -80.1988      37 -80.1993      38 -80.1993      39 -80.2867      40 -80.2867
      41 -79.9172      42 -79.9172      43 -80.0318      44 -80.0318      45 -79.5094
      46 -79.5094      47 -79.3260      48 -79.3260      49 -79.7387      50 -78.7505
      51 -78.7505      52 -80.4081      53 -80.4081      54 -80.6922      55 -80.6922
      56 -79.0368      57 -79.0368      58 -77.6539      59 -75.8183      60 -75.8183
      61 -76.0119      62 -76.0119      63 -75.8838      64 -75.8838      65 -75.8777
      66 -75.8777      67 -75.7309      68 -75.7309      69 -76.1590      70 -76.1590
      71 -76.2242      72 -76.2242      73 -75.8533      74 -75.8533      75 -80.9409
      76 -79.5639      77 -82.2665      78 -78.5374      79 -78.5374      80 -81.7618
      81 -81.7618      82 -81.3771      83 -81.3771      84 -77.5729      85 -77.5729
      86 -79.7390      87 -42.5560      88 -43.2027      89 -41.4370      90 -41.4370
      91 -42.9565      92 -42.9565      93 -42.9287      94 -42.9287      95 -44.0688
      96 -44.0688      97 -43.9308      98 -43.9308      99 -44.2106     100 -44.2106
     101 -42.4752     102 -42.4752     103 -42.9660     104 -42.9660     105 -41.7340
     106 -41.5123     107 -44.7196     108 -44.3147     109 -43.9303     110 -46.0680
     111 -44.4318     112 -45.9573     113 -42.5235     114 -42.5235     115 -41.6398
     116 -41.6398     117 -45.5491     118 -45.5491     119 -45.0154     120 -45.0154
     121 -44.9624     122 -44.9624     123 -44.0128     124 -44.0128     125 -41.7494
     126 -41.7494     127 -39.6514     128 -39.6514     129 -41.7080     130 -42.9611
 
 
 
 E-fermi :  -2.0300     XC(G=0):  -4.2223     alpha+bet : -3.1975

 Fermi energy:        -2.0299830810

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9540      2.00000
      2     -31.9411      2.00000
      3     -31.2444      2.00000
      4     -31.2443      2.00000
      5     -30.1118      2.00000
      6     -29.9890      2.00000
      7     -29.9640      2.00000
      8     -29.9629      2.00000
      9     -28.8426      2.00000
     10     -28.8378      2.00000
     11     -28.6578      2.00000
     12     -28.6532      2.00000
     13     -26.9320      2.00000
     14     -26.3530      2.00000
     15     -26.3442      2.00000
     16     -25.7575      2.00000
     17     -25.7564      2.00000
     18     -25.5558      2.00000
     19     -25.3939      2.00000
     20     -25.3537      2.00000
     21     -25.0442      2.00000
     22     -25.0403      2.00000
     23     -24.7745      2.00000
     24     -24.7740      2.00000
     25     -24.6901      2.00000
     26     -24.6880      2.00000
     27     -24.6780      2.00000
     28     -24.6753      2.00000
     29     -24.6127      2.00000
     30     -24.6071      2.00000
     31     -24.5605      2.00000
     32     -24.5569      2.00000
     33     -24.5269      2.00000
     34     -24.4784      2.00000
     35     -24.4050      2.00000
     36     -24.3942      2.00000
     37     -24.3664      2.00000
     38     -24.3173      2.00000
     39     -24.2960      2.00000
     40     -24.2354      2.00000
     41     -23.7693      2.00000
     42     -23.7658      2.00000
     43     -23.4770      2.00000
     44     -23.3509      2.00000
     45     -23.3506      2.00000
     46     -23.1607      2.00000
     47     -23.1580      2.00000
     48     -22.4326      2.00000
     49     -22.2277      2.00000
     50     -22.2257      2.00000
     51     -20.6564      2.00000
     52     -20.6558      2.00000
     53     -20.4801      2.00000
     54     -20.4763      2.00000
     55     -20.4473      2.00000
     56     -20.4442      2.00000
     57     -20.4075      2.00000
     58     -20.4062      2.00000
     59     -20.2919      2.00000
     60     -20.2908      2.00000
     61     -20.1853      2.00000
     62     -20.1836      2.00000
     63     -18.6527      2.00000
     64     -18.2041      2.00000
     65     -17.3597      2.00000
     66     -16.9479      2.00000
     67     -16.8780      2.00000
     68     -16.0647      2.00000
     69     -16.0127      2.00000
     70     -15.9602      2.00000
     71     -15.5023      2.00000
     72     -15.4809      2.00000
     73     -15.4738      2.00000
     74     -15.2826      2.00000
     75     -15.2796      2.00000
     76     -15.2111      2.00000
     77     -14.9046      2.00000
     78     -14.8127      2.00000
     79     -14.7997      2.00000
     80     -14.7801      2.00000
     81     -14.7625      2.00000
     82     -14.7569      2.00000
     83     -14.7259      2.00000
     84     -14.5969      2.00000
     85     -14.5698      2.00000
     86     -14.4720      2.00000
     87     -14.3769      2.00000
     88     -14.2011      2.00000
     89     -14.1844      2.00000
     90     -13.6952      2.00000
     91     -13.6067      2.00000
     92     -13.5770      2.00000
     93     -13.5455      2.00000
     94     -13.5316      2.00000
     95     -13.5268      2.00000
     96     -13.5228      2.00000
     97     -13.5142      2.00000
     98     -13.4945      2.00000
     99     -13.4872      2.00000
    100     -13.4608      2.00000
    101     -13.4399      2.00000
    102     -13.4358      2.00000
    103     -13.4161      2.00000
    104     -13.4092      2.00000
    105     -13.1850      2.00000
    106     -13.0784      2.00000
    107     -12.7609      2.00000
    108     -12.6396      2.00000
    109     -12.5399      2.00000
    110     -12.4178      2.00000
    111     -12.3488      2.00000
    112     -12.3091      2.00000
    113     -12.2632      2.00000
    114     -12.2488      2.00000
    115     -12.1422      2.00000
    116     -12.0315      2.00000
    117     -11.9989      2.00000
    118     -11.9880      2.00000
    119     -11.8095      2.00000
    120     -11.7300      2.00000
    121     -11.6416      2.00000
    122     -11.4185      2.00000
    123     -11.3637      2.00000
    124     -11.2755      2.00000
    125     -11.2664      2.00000
    126     -11.2629      2.00000
    127     -11.2142      2.00000
    128     -11.1899      2.00000
    129     -11.1757      2.00000
    130     -11.1622      2.00000
    131     -11.0978      2.00000
    132     -11.0824      2.00000
    133     -11.0092      2.00000
    134     -10.9747      2.00000
    135     -10.8175      2.00000
    136     -10.8101      2.00000
    137     -10.6487      2.00000
    138     -10.5952      2.00000
    139     -10.5627      2.00000
    140     -10.2928      2.00000
    141     -10.2638      2.00000
    142     -10.0721      2.00000
    143     -10.0629      2.00000
    144      -9.9787      2.00000
    145      -9.9491      2.00000
    146      -9.8566      2.00000
    147      -9.3845      2.00000
    148      -9.3844      2.00000
    149      -9.3720      2.00000
    150      -9.3629      2.00000
    151      -9.1424      2.00000
    152      -9.0566      2.00000
    153      -9.0258      2.00000
    154      -9.0235      2.00000
    155      -8.9238      2.00000
    156      -8.8652      2.00000
    157      -8.8347      2.00000
    158      -8.7461      2.00000
    159      -8.7113      2.00000
    160      -8.6750      2.00000
    161      -8.6592      2.00000
    162      -8.5836      2.00000
    163      -8.5568      2.00000
    164      -8.5188      2.00000
    165      -8.4624      2.00000
    166      -8.4496      2.00000
    167      -8.4115      2.00000
    168      -8.3633      2.00000
    169      -8.3527      2.00000
    170      -8.2431      2.00000
    171      -8.2399      2.00000
    172      -8.1765      2.00000
    173      -8.1721      2.00000
    174      -8.1625      2.00000
    175      -8.1156      2.00000
    176      -8.1099      2.00000
    177      -8.0229      2.00000
    178      -8.0092      2.00000
    179      -7.9901      2.00000
    180      -7.7902      2.00000
    181      -7.7581      2.00000
    182      -7.7448      2.00000
    183      -7.7247      2.00000
    184      -7.7188      2.00000
    185      -7.6146      2.00000
    186      -7.5907      2.00000
    187      -7.5356      2.00000
    188      -7.4636      2.00000
    189      -7.4221      2.00000
    190      -7.4216      2.00000
    191      -7.3759      2.00000
    192      -7.3256      2.00000
    193      -7.3255      2.00000
    194      -7.2504      2.00000
    195      -7.2498      2.00000
    196      -7.1495      2.00000
    197      -7.1301      2.00000
    198      -7.0871      2.00000
    199      -7.0156      2.00000
    200      -6.9085      2.00000
    201      -6.8928      2.00000
    202      -6.7425      2.00000
    203      -6.6875      2.00000
    204      -6.6699      2.00000
    205      -6.6239      2.00000
    206      -6.5742      2.00000
    207      -6.5695      2.00000
    208      -6.5549      2.00000
    209      -6.4560      2.00000
    210      -6.4358      2.00000
    211      -6.4043      2.00000
    212      -6.3915      2.00000
    213      -6.3296      2.00000
    214      -6.3033      2.00000
    215      -6.2921      2.00000
    216      -6.2592      2.00000
    217      -6.1849      2.00000
    218      -6.1684      2.00000
    219      -6.1381      2.00000
    220      -6.1057      2.00000
    221      -6.0140      2.00000
    222      -5.8765      2.00000
    223      -5.8263      2.00000
    224      -5.7442      2.00000
    225      -5.7243      2.00000
    226      -5.5380      2.00000
    227      -5.5347      2.00000
    228      -5.4541      2.00000
    229      -5.3709      2.00000
    230      -5.3364      2.00000
    231      -5.3323      2.00000
    232      -5.2980      2.00000
    233      -5.2880      2.00000
    234      -5.2489      2.00000
    235      -5.2340      2.00000
    236      -4.9514      2.00000
    237      -4.8421      2.00000
    238      -4.7621      2.00000
    239      -4.7520      2.00000
    240      -4.6945      2.00000
    241      -4.6450      2.00000
    242      -4.6163      2.00000
    243      -4.5088      2.00000
    244      -4.4974      2.00000
    245      -4.4325      2.00000
    246      -4.4251      2.00000
    247      -4.3795      2.00000
    248      -4.3628      2.00000
    249      -4.2545      2.00000
    250      -4.2385      2.00000
    251      -4.2252      2.00000
    252      -4.1782      2.00000
    253      -4.1040      2.00000
    254      -4.0794      2.00000
    255      -4.0648      2.00000
    256      -4.0336      2.00000
    257      -4.0266      2.00000
    258      -3.9980      2.00000
    259      -3.9754      2.00000
    260      -3.9606      2.00000
    261      -3.9273      2.00000
    262      -3.9141      2.00000
    263      -3.8431      2.00000
    264      -3.8251      2.00000
    265      -3.8212      2.00000
    266      -3.8112      2.00000
    267      -3.7893      2.00000
    268      -3.6280      2.00000
    269      -2.5263      2.00000
    270      -2.5097      2.00000
    271      -2.3534      2.00000
    272      -2.3496      2.00000
    273      -2.2945      2.00000
    274      -2.2922      2.00000
    275      -2.1993      2.00000
    276      -2.1615      1.99980
    277      -2.1524      1.99946
    278      -2.1273      1.99407
    279      -2.1028      1.96063
    280      -2.0401      1.22572
    281      -2.0229      0.84191
    282      -1.6950      0.00000
    283      -0.9635      0.00000
    284      -0.5682      0.00000
    285      -0.1391      0.00000
    286      -0.1130      0.00000
    287       0.0447      0.00000
    288       0.1866      0.00000
    289       0.4053      0.00000
    290       0.5937      0.00000
    291       0.7253      0.00000
    292       0.8318      0.00000
    293       0.8630      0.00000
    294       1.2582      0.00000
    295       1.4090      0.00000
    296       1.4226      0.00000
    297       1.6055      0.00000
    298       1.6588      0.00000
    299       1.6823      0.00000
    300       1.6914      0.00000
    301       1.7742      0.00000
    302       1.8092      0.00000
    303       1.9207      0.00000
    304       1.9245      0.00000
    305       2.0654      0.00000
    306       2.0878      0.00000
    307       2.1814      0.00000
    308       2.2538      0.00000
    309       2.3001      0.00000
    310       2.3121      0.00000
    311       2.3777      0.00000
    312       2.4321      0.00000
    313       2.4426      0.00000
    314       2.6105      0.00000
    315       2.6338      0.00000
    316       2.6813      0.00000
    317       2.7482      0.00000
    318       2.7814      0.00000
    319       2.7815      0.00000
    320       2.8027      0.00000
    321       2.8285      0.00000
    322       2.9019      0.00000
    323       2.9126      0.00000
    324       3.0036      0.00000
    325       3.0343      0.00000
    326       3.0607      0.00000
    327       3.0693      0.00000
    328       3.0833      0.00000
    329       3.1381      0.00000
    330       3.1698      0.00000
    331       3.1698      0.00000
    332       3.2558      0.00000
    333       3.2883      0.00000
    334       3.3368      0.00000
    335       3.3391      0.00000
    336       3.4385      0.00000
    337       3.4429      0.00000
    338       3.4758      0.00000
    339       3.5052      0.00000
    340       3.5518      0.00000
    341       3.6185      0.00000
    342       3.6567      0.00000
    343       3.6924      0.00000
    344       3.7108      0.00000
    345       3.7166      0.00000
    346       3.7666      0.00000
    347       3.7796      0.00000
    348       3.8315      0.00000
    349       3.9291      0.00000
    350       3.9875      0.00000
    351       3.9879      0.00000
    352       4.0653      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9540      2.00000
      2     -31.9411      2.00000
      3     -31.2444      2.00000
      4     -31.2443      2.00000
      5     -30.1118      2.00000
      6     -29.9890      2.00000
      7     -29.9640      2.00000
      8     -29.9629      2.00000
      9     -28.8424      2.00000
     10     -28.8377      2.00000
     11     -28.6580      2.00000
     12     -28.6534      2.00000
     13     -26.9320      2.00000
     14     -26.3530      2.00000
     15     -26.3442      2.00000
     16     -25.7576      2.00000
     17     -25.7564      2.00000
     18     -25.5558      2.00000
     19     -25.3940      2.00000
     20     -25.3539      2.00000
     21     -25.0447      2.00000
     22     -25.0408      2.00000
     23     -24.7742      2.00000
     24     -24.7737      2.00000
     25     -24.6903      2.00000
     26     -24.6882      2.00000
     27     -24.6723      2.00000
     28     -24.6701      2.00000
     29     -24.6179      2.00000
     30     -24.6120      2.00000
     31     -24.5602      2.00000
     32     -24.5566      2.00000
     33     -24.5248      2.00000
     34     -24.4765      2.00000
     35     -24.4069      2.00000
     36     -24.3943      2.00000
     37     -24.3682      2.00000
     38     -24.3179      2.00000
     39     -24.2960      2.00000
     40     -24.2349      2.00000
     41     -23.7693      2.00000
     42     -23.7658      2.00000
     43     -23.4770      2.00000
     44     -23.3509      2.00000
     45     -23.3506      2.00000
     46     -23.1611      2.00000
     47     -23.1584      2.00000
     48     -22.4326      2.00000
     49     -22.2271      2.00000
     50     -22.2251      2.00000
     51     -20.6564      2.00000
     52     -20.6558      2.00000
     53     -20.4801      2.00000
     54     -20.4763      2.00000
     55     -20.4472      2.00000
     56     -20.4441      2.00000
     57     -20.4083      2.00000
     58     -20.4069      2.00000
     59     -20.2915      2.00000
     60     -20.2904      2.00000
     61     -20.1854      2.00000
     62     -20.1836      2.00000
     63     -18.6526      2.00000
     64     -18.2041      2.00000
     65     -17.3599      2.00000
     66     -16.9481      2.00000
     67     -16.8777      2.00000
     68     -16.0646      2.00000
     69     -16.0126      2.00000
     70     -15.9601      2.00000
     71     -15.5021      2.00000
     72     -15.4804      2.00000
     73     -15.4750      2.00000
     74     -15.2825      2.00000
     75     -15.2795      2.00000
     76     -15.2116      2.00000
     77     -14.8987      2.00000
     78     -14.8069      2.00000
     79     -14.8037      2.00000
     80     -14.7792      2.00000
     81     -14.7631      2.00000
     82     -14.7593      2.00000
     83     -14.7258      2.00000
     84     -14.6000      2.00000
     85     -14.5728      2.00000
     86     -14.4700      2.00000
     87     -14.3734      2.00000
     88     -14.2080      2.00000
     89     -14.1867      2.00000
     90     -13.6951      2.00000
     91     -13.6071      2.00000
     92     -13.5770      2.00000
     93     -13.5459      2.00000
     94     -13.5319      2.00000
     95     -13.5318      2.00000
     96     -13.5220      2.00000
     97     -13.5118      2.00000
     98     -13.5100      2.00000
     99     -13.4729      2.00000
    100     -13.4590      2.00000
    101     -13.4400      2.00000
    102     -13.4395      2.00000
    103     -13.4154      2.00000
    104     -13.4137      2.00000
    105     -13.1709      2.00000
    106     -13.0513      2.00000
    107     -12.7595      2.00000
    108     -12.6536      2.00000
    109     -12.5590      2.00000
    110     -12.4064      2.00000
    111     -12.3653      2.00000
    112     -12.3549      2.00000
    113     -12.2072      2.00000
    114     -12.1893      2.00000
    115     -12.1520      2.00000
    116     -12.0615      2.00000
    117     -12.0327      2.00000
    118     -11.9918      2.00000
    119     -11.8028      2.00000
    120     -11.7318      2.00000
    121     -11.6442      2.00000
    122     -11.4327      2.00000
    123     -11.3721      2.00000
    124     -11.2814      2.00000
    125     -11.2626      2.00000
    126     -11.2613      2.00000
    127     -11.1984      2.00000
    128     -11.1916      2.00000
    129     -11.1716      2.00000
    130     -11.1504      2.00000
    131     -11.0801      2.00000
    132     -11.0770      2.00000
    133     -11.0092      2.00000
    134     -10.9467      2.00000
    135     -10.8465      2.00000
    136     -10.8429      2.00000
    137     -10.6499      2.00000
    138     -10.5957      2.00000
    139     -10.5663      2.00000
    140     -10.2944      2.00000
    141     -10.2664      2.00000
    142     -10.0739      2.00000
    143     -10.0647      2.00000
    144      -9.9799      2.00000
    145      -9.9517      2.00000
    146      -9.8294      2.00000
    147      -9.3931      2.00000
    148      -9.3836      2.00000
    149      -9.3105      2.00000
    150      -9.2899      2.00000
    151      -9.1336      2.00000
    152      -9.0666      2.00000
    153      -9.0617      2.00000
    154      -9.0513      2.00000
    155      -8.9793      2.00000
    156      -8.8846      2.00000
    157      -8.8411      2.00000
    158      -8.7567      2.00000
    159      -8.7251      2.00000
    160      -8.6548      2.00000
    161      -8.6329      2.00000
    162      -8.6103      2.00000
    163      -8.5717      2.00000
    164      -8.5193      2.00000
    165      -8.4683      2.00000
    166      -8.4108      2.00000
    167      -8.3938      2.00000
    168      -8.3693      2.00000
    169      -8.3452      2.00000
    170      -8.2429      2.00000
    171      -8.2329      2.00000
    172      -8.1843      2.00000
    173      -8.1566      2.00000
    174      -8.1554      2.00000
    175      -8.1397      2.00000
    176      -8.1052      2.00000
    177      -8.0163      2.00000
    178      -8.0060      2.00000
    179      -7.9807      2.00000
    180      -7.7977      2.00000
    181      -7.7641      2.00000
    182      -7.7422      2.00000
    183      -7.6984      2.00000
    184      -7.6911      2.00000
    185      -7.6330      2.00000
    186      -7.5960      2.00000
    187      -7.5291      2.00000
    188      -7.4613      2.00000
    189      -7.4286      2.00000
    190      -7.4268      2.00000
    191      -7.3776      2.00000
    192      -7.3353      2.00000
    193      -7.3342      2.00000
    194      -7.2490      2.00000
    195      -7.2485      2.00000
    196      -7.1460      2.00000
    197      -7.1268      2.00000
    198      -7.0875      2.00000
    199      -7.0159      2.00000
    200      -6.9084      2.00000
    201      -6.8956      2.00000
    202      -6.7681      2.00000
    203      -6.6879      2.00000
    204      -6.6842      2.00000
    205      -6.6320      2.00000
    206      -6.6003      2.00000
    207      -6.5586      2.00000
    208      -6.4605      2.00000
    209      -6.4481      2.00000
    210      -6.4357      2.00000
    211      -6.4288      2.00000
    212      -6.4036      2.00000
    213      -6.4030      2.00000
    214      -6.3235      2.00000
    215      -6.3227      2.00000
    216      -6.2486      2.00000
    217      -6.1503      2.00000
    218      -6.1419      2.00000
    219      -6.1261      2.00000
    220      -6.0937      2.00000
    221      -6.0110      2.00000
    222      -5.8774      2.00000
    223      -5.8235      2.00000
    224      -5.7639      2.00000
    225      -5.7423      2.00000
    226      -5.5089      2.00000
    227      -5.4941      2.00000
    228      -5.4524      2.00000
    229      -5.3865      2.00000
    230      -5.3315      2.00000
    231      -5.3157      2.00000
    232      -5.2979      2.00000
    233      -5.2946      2.00000
    234      -5.2458      2.00000
    235      -5.2246      2.00000
    236      -4.9852      2.00000
    237      -4.8545      2.00000
    238      -4.7592      2.00000
    239      -4.7504      2.00000
    240      -4.6966      2.00000
    241      -4.6442      2.00000
    242      -4.5951      2.00000
    243      -4.5119      2.00000
    244      -4.5034      2.00000
    245      -4.4620      2.00000
    246      -4.4272      2.00000
    247      -4.4054      2.00000
    248      -4.3879      2.00000
    249      -4.2742      2.00000
    250      -4.2431      2.00000
    251      -4.2023      2.00000
    252      -4.1603      2.00000
    253      -4.1281      2.00000
    254      -4.0647      2.00000
    255      -4.0608      2.00000
    256      -4.0383      2.00000
    257      -4.0159      2.00000
    258      -4.0134      2.00000
    259      -3.9558      2.00000
    260      -3.9502      2.00000
    261      -3.9414      2.00000
    262      -3.9306      2.00000
    263      -3.8734      2.00000
    264      -3.8280      2.00000
    265      -3.8188      2.00000
    266      -3.7990      2.00000
    267      -3.7950      2.00000
    268      -3.6274      2.00000
    269      -2.5263      2.00000
    270      -2.5097      2.00000
    271      -2.3396      2.00000
    272      -2.3325      2.00000
    273      -2.2851      2.00000
    274      -2.2822      2.00000
    275      -2.2014      2.00000
    276      -2.1530      1.99950
    277      -2.1005      1.95380
    278      -2.0773      1.81909
    279      -2.0714      1.75863
    280      -2.0534      1.49192
    281      -2.0280      0.95546
    282      -1.4198      0.00000
    283      -1.1978      0.00000
    284      -0.7197      0.00000
    285      -0.5666      0.00000
    286      -0.4912      0.00000
    287       0.3503      0.00000
    288       0.4292      0.00000
    289       0.6946      0.00000
    290       0.7901      0.00000
    291       0.8456      0.00000
    292       0.8994      0.00000
    293       1.0532      0.00000
    294       1.2342      0.00000
    295       1.2452      0.00000
    296       1.3442      0.00000
    297       1.4324      0.00000
    298       1.5023      0.00000
    299       1.6130      0.00000
    300       1.7676      0.00000
    301       1.8080      0.00000
    302       1.9737      0.00000
    303       1.9827      0.00000
    304       2.0399      0.00000
    305       2.1370      0.00000
    306       2.1800      0.00000
    307       2.2140      0.00000
    308       2.2216      0.00000
    309       2.2478      0.00000
    310       2.3951      0.00000
    311       2.4631      0.00000
    312       2.4735      0.00000
    313       2.5751      0.00000
    314       2.5940      0.00000
    315       2.6100      0.00000
    316       2.6479      0.00000
    317       2.6996      0.00000
    318       2.7388      0.00000
    319       2.7814      0.00000
    320       2.8008      0.00000
    321       2.8518      0.00000
    322       2.8628      0.00000
    323       2.9067      0.00000
    324       2.9596      0.00000
    325       2.9609      0.00000
    326       3.0006      0.00000
    327       3.0122      0.00000
    328       3.0358      0.00000
    329       3.1534      0.00000
    330       3.1651      0.00000
    331       3.1796      0.00000
    332       3.1917      0.00000
    333       3.2543      0.00000
    334       3.3256      0.00000
    335       3.3538      0.00000
    336       3.3693      0.00000
    337       3.4559      0.00000
    338       3.4725      0.00000
    339       3.4852      0.00000
    340       3.5044      0.00000
    341       3.5880      0.00000
    342       3.6512      0.00000
    343       3.6564      0.00000
    344       3.6989      0.00000
    345       3.7036      0.00000
    346       3.7576      0.00000
    347       3.7994      0.00000
    348       3.8206      0.00000
    349       3.9050      0.00000
    350       3.9192      0.00000
    351       3.9328      0.00000
    352       3.9448      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.654  -0.277  -0.000  -0.004   0.002  -0.000  -0.003   0.002
 -0.277  -1.877  -0.000  -0.004   0.003  -0.000  -0.004   0.003
 -0.000  -0.000 -17.244  -0.000  -0.000 -16.980  -0.000  -0.000
 -0.004  -0.004  -0.000 -17.257  -0.005  -0.000 -16.993  -0.004
  0.002   0.003  -0.000  -0.005 -17.261  -0.000  -0.004 -16.997
 -0.000  -0.000 -16.980  -0.000  -0.000 -16.713  -0.000  -0.000
 -0.003  -0.004  -0.000 -16.993  -0.004  -0.000 -16.726  -0.004
  0.002   0.003  -0.000  -0.004 -16.997  -0.000  -0.004 -16.729
 -0.000  -0.000   0.003  -0.000  -0.000   0.002  -0.000  -0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.004  -0.000  -0.000
 -0.002  -0.000   0.000  -0.005  -0.002   0.000  -0.005  -0.002
 -0.004  -0.001  -0.000   0.003  -0.004  -0.000   0.003  -0.003
 -0.007  -0.001   0.000   0.000   0.003   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.005   0.000  -0.062   0.050   0.000   0.063  -0.050   0.000   0.000   0.001   0.003   0.005
 -0.005   0.212   0.000   0.082  -0.127   0.000  -0.049   0.098   0.000   0.000  -0.006  -0.014  -0.017
  0.000   0.000   4.019   0.000   0.000  -1.912   0.000   0.000  -0.058   0.058   0.000   0.000   0.000
 -0.062   0.082   0.000   2.989  -0.499   0.000  -1.037   0.439   0.000   0.000   0.018  -0.016  -0.042
  0.050  -0.127   0.000  -0.499   2.681   0.000   0.439  -0.773   0.000   0.000   0.021  -0.020   0.010
  0.000   0.000  -1.912   0.000   0.000   1.821   0.000   0.000   0.048  -0.045   0.000   0.000   0.000
  0.063  -0.049   0.000  -1.037   0.439   0.000   1.094  -0.382   0.000   0.000  -0.008   0.011   0.037
 -0.050   0.098   0.000   0.439  -0.773   0.000  -0.382   0.873   0.000   0.000  -0.016   0.023  -0.013
  0.000   0.000  -0.058   0.000   0.000   0.048   0.000   0.000   0.007  -0.003   0.000   0.000   0.000
  0.000   0.000   0.058   0.000   0.000  -0.045   0.000   0.000  -0.003   0.011   0.000   0.000   0.000
  0.001  -0.006   0.000   0.018   0.021   0.000  -0.008  -0.016   0.000   0.000   0.002  -0.001   0.000
  0.003  -0.014   0.000  -0.016  -0.020   0.000   0.011   0.023   0.000   0.000  -0.001   0.004   0.001
  0.005  -0.017   0.000  -0.042   0.010   0.000   0.037  -0.013   0.000   0.000   0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195135
  Edisp (eV):   -8.62194

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   96902.19872 95463.90329************    -0.00000    -0.00000    47.12158
  Hartree105951.28463105086.53078-93842.27337     0.00000    -0.00000   151.37424
  E(xc)   -2502.32969 -2505.38956 -2504.31478     0.00000     0.00000     0.90111
  Local  ************************193483.43478     0.00000    -0.00000  -195.54188
  n-local  -663.52324  -674.33710  -677.38211    -0.00000     0.00000   -12.10836
  augment   147.86048   160.60651   161.74618    -0.00000     0.00000    -1.09642
  Kinetic 10101.57792 10307.86978 10286.90214    -0.00000    -0.00000     8.67144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.74243    -9.08188    -7.12454    -0.00000     0.00000     0.03966
  -------------------------------------------------------------------------------------
  Total       7.60899     9.01824     0.58873     0.00000     0.00000    -0.63864
  in kB       3.30871     3.92151     0.25601     0.00000     0.00000    -0.27771
  external pressure =        2.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.137E+03 -.231E-11 0.848E+03   -.135E+03 -.186E-13 -.850E+03   -.126E+01 0.000E+00 0.145E+01   0.107E+00 0.197E-12 -.123E+00
   -.134E+03 0.258E-11 -.473E+02   0.134E+03 0.693E-14 0.437E+02   0.458E+00 0.000E+00 0.363E+01   0.711E-02 0.283E-12 -.125E+00
   0.646E+02 -.796E+02 0.136E+03   -.648E+02 0.791E+02 -.139E+03   0.102E+00 0.471E+00 0.342E+01   -.470E-03 -.342E-01 -.420E-01
   0.646E+02 0.796E+02 0.136E+03   -.648E+02 -.791E+02 -.139E+03   0.102E+00 -.471E+00 0.342E+01   -.470E-03 0.342E-01 -.420E-01
   -.960E+02 0.368E-12 0.169E+02   0.971E+02 -.310E-14 -.192E+02   -.102E+01 0.000E+00 0.242E+01   0.524E-02 -.404E-12 -.573E-01
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   0.692E+02 -.121E+02 -.193E+03   -.756E+02 0.138E+02 0.198E+03   0.657E+01 -.167E+01 -.489E+01   -.414E-03 -.413E-02 0.834E-03
   -.210E+02 -.601E+02 -.162E+03   0.239E+02 0.676E+02 0.163E+03   -.295E+01 -.723E+01 -.160E+01   0.337E-03 0.348E-02 -.981E-03
   -.210E+02 0.601E+02 -.162E+03   0.239E+02 -.676E+02 0.163E+03   -.295E+01 0.723E+01 -.160E+01   0.337E-03 -.348E-02 -.981E-03
   0.729E+02 0.247E+02 -.174E+03   -.798E+02 -.267E+02 0.177E+03   0.697E+01 0.219E+01 -.334E+01   -.108E-01 0.804E-02 0.264E-02
   0.729E+02 -.247E+02 -.174E+03   -.798E+02 0.267E+02 0.177E+03   0.697E+01 -.219E+01 -.334E+01   -.108E-01 -.804E-02 0.264E-02
   -.445E+02 0.552E+02 -.164E+03   0.486E+02 -.597E+02 0.166E+03   -.432E+01 0.486E+01 -.184E+01   -.413E-02 0.124E-01 0.245E-02
   -.445E+02 -.552E+02 -.164E+03   0.486E+02 0.597E+02 0.166E+03   -.432E+01 -.486E+01 -.184E+01   -.413E-02 -.124E-01 0.245E-02
   -.307E+02 0.902E+02 0.775E+02   0.340E+02 -.979E+02 -.784E+02   -.324E+01 0.761E+01 0.825E+00   0.760E-02 0.769E-02 -.812E-02
   -.307E+02 -.902E+02 0.775E+02   0.340E+02 0.979E+02 -.784E+02   -.324E+01 -.761E+01 0.825E+00   0.760E-02 -.769E-02 -.812E-02
   0.804E+01 0.952E+01 0.111E+03   -.105E+02 -.907E+01 -.115E+03   0.242E+01 -.479E+00 0.374E+01   0.207E-01 0.116E-01 -.338E-03
   0.804E+01 -.952E+01 0.111E+03   -.105E+02 0.907E+01 -.115E+03   0.242E+01 0.479E+00 0.374E+01   0.207E-01 -.116E-01 -.338E-03
   0.178E+02 0.921E-13 -.137E+02   -.201E+02 -.183E-14 0.173E+02   0.225E+01 0.000E+00 -.330E+01   -.355E-03 -.623E-13 -.348E-02
   0.769E+02 -.279E-12 -.407E+02   -.848E+02 0.114E-14 0.397E+02   0.793E+01 0.000E+00 0.972E+00   -.736E-03 -.270E-13 -.382E-02
 -----------------------------------------------------------------------------------------------
   0.222E+02 0.896E-10 -.331E+03   -.483E-12 0.390E-12 -.711E-14   -.221E+02 0.000E+00 0.335E+03   -.643E-01 0.146E-11 -.414E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.52236      8.02780      1.48045         0.017006      0.000000     -0.176113
      4.94439      8.02780      5.50753         0.029540      0.000000      0.084317
      5.32999     12.97512      4.34586         0.014607     -0.049516     -0.039388
      5.32999      3.08048      4.34586         0.014607      0.049516     -0.039388
      0.55287      0.00000      5.28625         0.004543      0.000000      0.061571
      3.41316      0.00000      1.49920        -0.061168      0.000000     -0.221704
      2.71442      5.34333      1.92191        -0.023516     -0.099705     -0.122064
      2.71442     10.71227      1.92191        -0.023516      0.099705     -0.122064
      9.09923     11.79322      3.29394         0.157953     -0.098533     -0.288679
      9.09923      4.26238      3.29394         0.157953      0.098533     -0.288679
      1.05223     11.69578      8.54621         0.121899      0.177184      0.234882
      1.05223      4.35982      8.54621         0.121899     -0.177184      0.234882
      8.13883      0.00000      8.84060        -0.185914      0.000000      0.344747
      3.19745      8.02780      9.01446        -0.072576      0.000000      0.293852
      5.97764     12.42641      8.28700         0.040505      0.036621     -0.025198
      5.97764      3.62919      8.28700         0.040505     -0.036621     -0.025198
      8.52680     13.36561      7.10001        -0.048036      0.250910      0.203885
      8.52680      2.68999      7.10001        -0.048036     -0.250910      0.203885
      3.70277     10.82086      7.37683         0.048376     -0.041764     -0.069936
      3.70277      5.23474      7.37683         0.048376      0.041764     -0.069936
      9.26221      5.26612      0.64920         0.008604      0.028277     -0.367583
      9.26221     10.78948      0.64920         0.008604     -0.028277     -0.367583
      4.75577      2.94925      0.89240         0.143677      0.007043      0.243825
      4.75577     13.10635      0.89240         0.143677     -0.007043      0.243825
      1.85224      8.02780      5.24855        -0.100084      0.000000     -0.124853
      7.99177      8.02780      8.49685        -0.121413      0.000000      0.073032
      2.83157     14.10151      6.25276        -0.011638     -0.012513      0.038866
      2.83157      1.95409      6.25276        -0.011638      0.012513      0.038866
      6.78533      0.00000      4.32783         0.171838      0.000000     -0.310020
      0.41767      0.00000      2.41965        -0.141281      0.000000     -0.093146
      5.66194      6.16259      3.36428        -0.031858     -0.101018     -0.088236
      5.66194      9.89301      3.36428        -0.031858      0.101018     -0.088236
      4.08943     11.91990      8.33231         0.008720      0.138927      0.293535
      4.08943      4.13570      8.33231         0.008720     -0.138927      0.293535
      8.85411     12.12668      7.88859         0.018995     -0.278196      0.163690
      8.85411      3.92892      7.88859         0.018995      0.278196      0.163690
      7.03257     13.44535      6.98829        -0.113745     -0.148008      0.213942
      7.03257      2.61025      6.98829        -0.113745      0.148008      0.213942
      8.93531     14.52286      8.02056        -0.013955      0.112847     -0.035842
      8.93531      1.53274      8.02056        -0.013955     -0.112847     -0.035842
      4.08899      9.52464      8.04257        -0.111530     -0.187951      0.003020
      4.08899      6.53096      8.04257        -0.111530      0.187951      0.003020
      2.21481     10.85196      7.25377        -0.045617      0.007221     -0.042361
      2.21481      5.20364      7.25377        -0.045617     -0.007221     -0.042361
      9.22991     13.45004      5.86129        -0.042597      0.066673     -0.310778
      9.22991      2.60556      5.86129        -0.042597     -0.066673     -0.310778
      4.41019     10.94971      6.12309        -0.119638      0.012922     -0.049378
      4.41019      5.10589      6.12309        -0.119638     -0.012922     -0.049378
      1.38998      8.02780      8.13623         0.189710      0.000000     -0.189935
      7.84314     11.02553      4.91207         0.148376      0.068667     -0.073047
      7.84314      5.03007      4.91207         0.148376     -0.068667     -0.073047
      1.76000     13.59769      8.96613        -0.333916     -0.085263     -0.015498
      1.76000      2.45791      8.96613        -0.333916      0.085263     -0.015498
      6.53658     10.61252      8.78634        -0.018683      0.011283      0.205142
      6.53658      5.44308      8.78634        -0.018683     -0.011283      0.205142
      1.04238     10.91730      4.58045        -0.072849      0.128058     -0.054958
      1.04238      5.13830      4.58045        -0.072849     -0.128058     -0.054958
      3.08965      8.02780      2.23971         0.016444      0.000000     -0.153256
      4.42978      4.26639      0.32049        -0.016635     -0.094052     -0.033858
      4.42978     11.78921      0.32049        -0.016635      0.094052     -0.033858
      9.04370      3.81225      0.88295        -0.019573      0.049940      0.082258
      9.04370     12.24335      0.88295        -0.019573     -0.049940      0.082258
      0.94487      5.49953     -0.02473         0.215651     -0.037496     -0.050525
      0.94487     10.55607     -0.02473         0.215651      0.037496     -0.050525
      8.17687      5.93286     -0.07443        -0.207725     -0.089768      0.084009
      8.17687     10.12274     -0.07443        -0.207725      0.089768      0.084009
      4.44534      1.84050     -0.01628        -0.077292     -0.004247     -0.237517
      4.44534     14.21510     -0.01628        -0.077292      0.004247     -0.237517
      6.22939      2.91537      1.19229        -0.069199     -0.028916     -0.090088
      6.22939     13.14023      1.19229        -0.069199      0.028916     -0.090088
      9.34479      5.85983      2.08421        -0.037265      0.024914      0.632140
      9.34479     10.19577      2.08421        -0.037265     -0.024914      0.632140
      3.98928      2.74046      2.19828         0.047730      0.070942      0.028843
      3.98928     13.31514      2.19828         0.047730     -0.070942      0.028843
      5.05634      8.02780     10.11389         0.050404      0.000000      0.076488
      6.46043      0.00000      9.70345         0.028578      0.000000      0.305460
     -0.04321      0.00000     10.42258         0.108480      0.000000     -0.187880
      1.02975      2.90588      3.18281        -0.003731     -0.068414     -0.006856
      1.02975     13.14972      3.18281        -0.003731      0.068414     -0.006856
      5.91558     13.24278     10.16052         0.082224      0.104544      0.029898
      5.91558      2.81282     10.16052         0.082224     -0.104544      0.029898
      0.82036     10.66142     10.27164         0.191309     -0.476825      0.274205
      0.82036      5.39418     10.27164         0.191309      0.476825      0.274205
      7.70540      2.83954      3.13645        -0.063012     -0.146831      0.040854
      7.70540     13.21606      3.13645        -0.063012      0.146831      0.040854
      5.22175      0.00000      6.71524        -0.070204      0.000000      0.132780
      1.50012      8.02780      7.12441        -0.009504      0.000000      0.004628
      0.40933      8.02780      8.28665         0.109078      0.000000      0.291921
      7.07831     10.52968      4.45331        -0.027766     -0.059301     -0.092395
      7.07831      5.52592      4.45331        -0.027766      0.059301     -0.092395
      8.39191     10.36342      5.36231         0.016944     -0.106562     -0.000621
      8.39191      5.69218      5.36231         0.016944      0.106562     -0.000621
      2.28923     13.82438      8.11610         0.109446     -0.044568     -0.166001
      2.28923      2.23122      8.11610         0.109446      0.044568     -0.166001
      0.93943     14.13828      8.82717         0.059894     -0.128620     -0.054698
      0.93943      1.91732      8.82717         0.059894      0.128620     -0.054698
      7.24583      9.95584      8.57669         0.204148     -0.013857     -0.088850
      7.24583      6.09976      8.57669         0.204148      0.013857     -0.088850
      5.72419     10.05928      8.82516        -0.230659     -0.156281     -0.044385
      5.72419      5.99632      8.82516        -0.230659      0.156281     -0.044385
      1.18343      9.94784      4.67163         0.117976     -0.215760      0.032170
      1.18343      6.10776      4.67163         0.117976      0.215760      0.032170
      1.58776     11.32527      5.27675        -0.069587     -0.003098      0.037076
      1.58776      4.73033      5.27675        -0.069587      0.003098      0.037076
      2.73594      8.02780      3.14920         0.033634      0.000000      0.133037
      4.06318      8.02780      2.33655        -0.014501      0.000000      0.142863
      5.08723      8.02780     11.08608         0.023858      0.000000      0.062391
      5.98435      8.02780      9.76450         0.011159      0.000000      0.064443
      5.44992      0.00000      7.65813         0.072791      0.000000      0.125215
     -0.09704      0.00000     11.38938        -0.291229      0.000000      0.243675
      5.49884      0.00000      9.81022         0.154450      0.000000     -0.174391
      0.91333      0.00000     10.23360         0.062074      0.000000     -0.169612
      1.74349      2.75217      3.82545         0.051426     -0.023910     -0.072757
      1.74349     13.30343      3.82545         0.051426      0.023910     -0.072757
      0.91603      2.06057      2.67379        -0.006946     -0.010185     -0.010088
      0.91603     13.99503      2.67379        -0.006946      0.010185     -0.010088
      5.14830     13.06912     10.73729         0.087465     -0.047901     -0.117289
      5.14830      2.98648     10.73729         0.087465      0.047901     -0.117289
      6.26177     14.14212     10.37340        -0.076477      0.258093     -0.229992
      6.26177      1.91348     10.37340        -0.076477     -0.258093     -0.229992
      9.57016     10.38546     10.67846         0.074039      0.135428     -0.205145
      9.57016      5.67014     10.67846         0.074039     -0.135428     -0.205145
      1.46595      9.91825     10.54535        -0.186193      0.300617     -0.292580
      1.46595      6.13735     10.54535        -0.186193     -0.300617     -0.292580
      8.08622      1.94916      3.03635         0.150476     -0.040438     -0.040437
      8.08622     14.10644      3.03635         0.150476      0.040438     -0.040437
      7.09455      2.92352      2.25844        -0.047096      0.017285      0.067841
      7.09455     13.13208      2.25844        -0.047096     -0.017285      0.067841
      6.03802      0.00000      5.43037        -0.051742      0.000000      0.394283
      4.23876      0.00000      6.62514         0.048614      0.000000     -0.019895
 -----------------------------------------------------------------------------------
    total drift:                               -0.012031      0.000000     -0.037003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -664.4752531421 eV

  energy  without entropy=     -664.4055875998  energy(sigma->0) =     -664.44042037
 
 d Force = 0.1631776E+00[ 0.116E+00, 0.210E+00]  d Energy = 0.1623520E+00 0.826E-03
 d Force = 0.4473937E+03[ 0.449E+03, 0.446E+03]  d Ewald  = 0.4473934E+03 0.377E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.162352  1 .order   -0.163178   -0.210019   -0.116336
  (g-gl).g = 0.707E+00      g.g   = 0.663E+00  gl.gl    = 0.703E+00
 g(Force)  = 0.663E+00   g(Stress)= 0.000E+00 ortho     = 0.136E-01
 gamma     =   1.00580
 trial     =   0.31035
 opt step  =   0.69575  (harmonic =   0.69575) maximal distance =0.15860616
 next E    =  -664.548311   (d E  =  -0.23541)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4381347E+00  (-0.2505169E+02)
 number of electron     559.9999831 magnetization 
 augmentation part       34.5912713 magnetization 

  free energy =  -0.655415060104E+03  energy without entropy=  -0.655343260910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.9112828E+00  (-0.1117928E+01)
 number of electron     559.9999830 magnetization 
 augmentation part       34.6896213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4955
  0.4955

  free energy =  -0.656326342929E+03  energy without entropy=  -0.656262857201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2389121E+00  (-0.3400477E+00)
 number of electron     559.9999832 magnetization 
 augmentation part       34.6490903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5347
  0.7983  0.2710

  free energy =  -0.656087430785E+03  energy without entropy=  -0.656023223738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.8289350E-01  (-0.1506169E+00)
 number of electron     559.9999831 magnetization 
 augmentation part       34.5557644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5907
  0.7938  0.7938  0.1845

  free energy =  -0.656004537284E+03  energy without entropy=  -0.655939063375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2608350E-01  (-0.1576931E+00)
 number of electron     559.9999830 magnetization 
 augmentation part       34.7677707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6498
  1.0891  1.0891  0.2772  0.1439

  free energy =  -0.656030620781E+03  energy without entropy=  -0.655983115911E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5137504E-01  (-0.1304920E+00)
 number of electron     559.9999833 magnetization 
 augmentation part       34.4927101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  1.5027  0.8699  0.5207  0.1673  0.1262

  free energy =  -0.656081995823E+03  energy without entropy=  -0.656027152560E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1303043E+00  (-0.4272647E-01)
 number of electron     559.9999832 magnetization 
 augmentation part       34.6159947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7129
  1.8553  0.9241  0.5974  0.5974  0.1764  0.1266

  free energy =  -0.655951691533E+03  energy without entropy=  -0.655884920015E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.3061917E-03  (-0.1313052E-01)
 number of electron     559.9999831 magnetization 
 augmentation part       34.5803690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  2.1371  0.7784  0.7784  0.8167  0.5324  0.1771  0.1255

  free energy =  -0.655951385341E+03  energy without entropy=  -0.655877653074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1514934E-01  (-0.2824289E-01)
 number of electron     559.9999832 magnetization 
 augmentation part       34.5778807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7444
  2.1203  0.9711  0.9711  0.6887  0.4500  0.4500  0.1781  0.1255

  free energy =  -0.655966534682E+03  energy without entropy=  -0.655899302727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1762308E-01  (-0.1174722E-01)
 number of electron     559.9999831 magnetization 
 augmentation part       34.6228840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.2367  1.1618  1.1618  0.7296  0.7296  0.4373  0.4373  0.1782  0.1255

  free energy =  -0.655948911600E+03  energy without entropy=  -0.655880257650E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.8559309E-03  (-0.1976201E-03)
 number of electron     559.9999831 magnetization 
 augmentation part       34.6228840 magnetization 

  free energy =  -0.655949767531E+03  energy without entropy=  -0.655877826574E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3579       2 -39.2274       3 -38.5099       4 -38.5099       5 -39.1941
       6 -37.4031       7 -37.2617       8 -37.2617       9 -42.2507      10 -42.2507
      11 -45.1861      12 -45.1861      13 -45.3275      14 -44.6198      15 -45.1626
      16 -45.1626      17-100.3613      18-100.3613      19-100.1495      20-100.1495
      21 -96.1973      22 -96.1973      23 -96.0981      24 -96.0981      25 -97.7267
      26 -98.6873      27 -97.3030      28 -97.3030      29 -98.4736      30 -96.1894
      31 -96.2196      32 -96.2196      33 -79.8044      34 -79.8044      35 -80.1321
      36 -80.1321      37 -80.1585      38 -80.1585      39 -80.2954      40 -80.2954
      41 -79.9791      42 -79.9791      43 -80.0658      44 -80.0658      45 -79.4817
      46 -79.4817      47 -79.2796      48 -79.2796      49 -79.8148      50 -78.7588
      51 -78.7588      52 -80.4022      53 -80.4022      54 -80.6315      55 -80.6315
      56 -79.0549      57 -79.0549      58 -77.7138      59 -75.8084      60 -75.8084
      61 -76.0290      62 -76.0290      63 -75.8625      64 -75.8625      65 -75.8859
      66 -75.8859      67 -75.7223      68 -75.7223      69 -76.1550      70 -76.1550
      71 -76.3589      72 -76.3589      73 -75.8251      74 -75.8251      75 -80.8966
      76 -79.5693      77 -82.2351      78 -78.5502      79 -78.5502      80 -81.6695
      81 -81.6695      82 -81.3873      83 -81.3873      84 -77.5099      85 -77.5099
      86 -79.7462      87 -42.6733      88 -43.2913      89 -41.4217      90 -41.4217
      91 -42.9601      92 -42.9601      93 -42.8851      94 -42.8851      95 -44.1294
      96 -44.1294      97 -43.7662      98 -43.7662      99 -44.1475     100 -44.1475
     101 -42.4801     102 -42.4801     103 -42.9238     104 -42.9238     105 -41.7551
     106 -41.5698     107 -44.6738     108 -44.2766     109 -44.0049     110 -46.0823
     111 -44.5063     112 -45.9607     113 -42.6057     114 -42.6057     115 -41.7031
     116 -41.7031     117 -45.3755     118 -45.3755     119 -44.9227     120 -44.9227
     121 -44.9717     122 -44.9717     123 -44.0768     124 -44.0768     125 -41.7168
     126 -41.7168     127 -39.5750     128 -39.5750     129 -41.6113     130 -42.8935
 
 
 
 E-fermi :  -2.0324     XC(G=0):  -4.2203     alpha+bet : -3.1975

 Fermi energy:        -2.0324254484

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9640      2.00000
      2     -31.9295      2.00000
      3     -31.2446      2.00000
      4     -31.2445      2.00000
      5     -30.1346      2.00000
      6     -30.0770      2.00000
      7     -30.0062      2.00000
      8     -30.0050      2.00000
      9     -28.8082      2.00000
     10     -28.8033      2.00000
     11     -28.6665      2.00000
     12     -28.6615      2.00000
     13     -26.9140      2.00000
     14     -26.2286      2.00000
     15     -26.2178      2.00000
     16     -25.7947      2.00000
     17     -25.7935      2.00000
     18     -25.5019      2.00000
     19     -25.2924      2.00000
     20     -25.2598      2.00000
     21     -25.0571      2.00000
     22     -25.0530      2.00000
     23     -24.7854      2.00000
     24     -24.7835      2.00000
     25     -24.7454      2.00000
     26     -24.7448      2.00000
     27     -24.6649      2.00000
     28     -24.6563      2.00000
     29     -24.6067      2.00000
     30     -24.6034      2.00000
     31     -24.5934      2.00000
     32     -24.5911      2.00000
     33     -24.5318      2.00000
     34     -24.4835      2.00000
     35     -24.4469      2.00000
     36     -24.3811      2.00000
     37     -24.3774      2.00000
     38     -24.3225      2.00000
     39     -24.2382      2.00000
     40     -24.2373      2.00000
     41     -23.7578      2.00000
     42     -23.7542      2.00000
     43     -23.5241      2.00000
     44     -23.3503      2.00000
     45     -23.3500      2.00000
     46     -23.2138      2.00000
     47     -23.2111      2.00000
     48     -22.4794      2.00000
     49     -22.1592      2.00000
     50     -22.1572      2.00000
     51     -20.7301      2.00000
     52     -20.7286      2.00000
     53     -20.4889      2.00000
     54     -20.4844      2.00000
     55     -20.4748      2.00000
     56     -20.4714      2.00000
     57     -20.4320      2.00000
     58     -20.4316      2.00000
     59     -20.3997      2.00000
     60     -20.3990      2.00000
     61     -20.1898      2.00000
     62     -20.1886      2.00000
     63     -18.5690      2.00000
     64     -18.2838      2.00000
     65     -17.4074      2.00000
     66     -16.9325      2.00000
     67     -16.8614      2.00000
     68     -16.0991      2.00000
     69     -16.0088      2.00000
     70     -15.9883      2.00000
     71     -15.5243      2.00000
     72     -15.4571      2.00000
     73     -15.4469      2.00000
     74     -15.3063      2.00000
     75     -15.3030      2.00000
     76     -15.1897      2.00000
     77     -14.8945      2.00000
     78     -14.8051      2.00000
     79     -14.7957      2.00000
     80     -14.7759      2.00000
     81     -14.7647      2.00000
     82     -14.7553      2.00000
     83     -14.7317      2.00000
     84     -14.5919      2.00000
     85     -14.5745      2.00000
     86     -14.4648      2.00000
     87     -14.3460      2.00000
     88     -14.1503      2.00000
     89     -14.1049      2.00000
     90     -13.7169      2.00000
     91     -13.6321      2.00000
     92     -13.6257      2.00000
     93     -13.5995      2.00000
     94     -13.5756      2.00000
     95     -13.5731      2.00000
     96     -13.5644      2.00000
     97     -13.5562      2.00000
     98     -13.5298      2.00000
     99     -13.5208      2.00000
    100     -13.4998      2.00000
    101     -13.4979      2.00000
    102     -13.4814      2.00000
    103     -13.4300      2.00000
    104     -13.4234      2.00000
    105     -13.0985      2.00000
    106     -12.9888      2.00000
    107     -12.7356      2.00000
    108     -12.6330      2.00000
    109     -12.5337      2.00000
    110     -12.4243      2.00000
    111     -12.3273      2.00000
    112     -12.3094      2.00000
    113     -12.2430      2.00000
    114     -12.2335      2.00000
    115     -12.2012      2.00000
    116     -12.0181      2.00000
    117     -11.9757      2.00000
    118     -11.9743      2.00000
    119     -11.7589      2.00000
    120     -11.7338      2.00000
    121     -11.6442      2.00000
    122     -11.3396      2.00000
    123     -11.2983      2.00000
    124     -11.2488      2.00000
    125     -11.2373      2.00000
    126     -11.2164      2.00000
    127     -11.2001      2.00000
    128     -11.1877      2.00000
    129     -11.1446      2.00000
    130     -11.1320      2.00000
    131     -11.0943      2.00000
    132     -11.0839      2.00000
    133     -11.0168      2.00000
    134     -10.9792      2.00000
    135     -10.8083      2.00000
    136     -10.8038      2.00000
    137     -10.6078      2.00000
    138     -10.5159      2.00000
    139     -10.5093      2.00000
    140     -10.3364      2.00000
    141     -10.2077      2.00000
    142     -10.1109      2.00000
    143     -10.1026      2.00000
    144      -9.9811      2.00000
    145      -9.9505      2.00000
    146      -9.9256      2.00000
    147      -9.3489      2.00000
    148      -9.3373      2.00000
    149      -9.3294      2.00000
    150      -9.3287      2.00000
    151      -9.1417      2.00000
    152      -9.0592      2.00000
    153      -9.0007      2.00000
    154      -8.9980      2.00000
    155      -8.9010      2.00000
    156      -8.8509      2.00000
    157      -8.8203      2.00000
    158      -8.7457      2.00000
    159      -8.7088      2.00000
    160      -8.6463      2.00000
    161      -8.6325      2.00000
    162      -8.5362      2.00000
    163      -8.5207      2.00000
    164      -8.5024      2.00000
    165      -8.4438      2.00000
    166      -8.4369      2.00000
    167      -8.3997      2.00000
    168      -8.3274      2.00000
    169      -8.3224      2.00000
    170      -8.2465      2.00000
    171      -8.2210      2.00000
    172      -8.1748      2.00000
    173      -8.1740      2.00000
    174      -8.1585      2.00000
    175      -8.1193      2.00000
    176      -8.1012      2.00000
    177      -8.0482      2.00000
    178      -8.0383      2.00000
    179      -7.9911      2.00000
    180      -7.7893      2.00000
    181      -7.7610      2.00000
    182      -7.7295      2.00000
    183      -7.7123      2.00000
    184      -7.6976      2.00000
    185      -7.6175      2.00000
    186      -7.5869      2.00000
    187      -7.4955      2.00000
    188      -7.4510      2.00000
    189      -7.4408      2.00000
    190      -7.4393      2.00000
    191      -7.3658      2.00000
    192      -7.3643      2.00000
    193      -7.3411      2.00000
    194      -7.3132      2.00000
    195      -7.3116      2.00000
    196      -7.1497      2.00000
    197      -7.1319      2.00000
    198      -7.1070      2.00000
    199      -7.0348      2.00000
    200      -6.8800      2.00000
    201      -6.8770      2.00000
    202      -6.7934      2.00000
    203      -6.7174      2.00000
    204      -6.6136      2.00000
    205      -6.5988      2.00000
    206      -6.5846      2.00000
    207      -6.5756      2.00000
    208      -6.5562      2.00000
    209      -6.5091      2.00000
    210      -6.4151      2.00000
    211      -6.3804      2.00000
    212      -6.3630      2.00000
    213      -6.3629      2.00000
    214      -6.2908      2.00000
    215      -6.2807      2.00000
    216      -6.2383      2.00000
    217      -6.1907      2.00000
    218      -6.1803      2.00000
    219      -6.1699      2.00000
    220      -6.0896      2.00000
    221      -5.9958      2.00000
    222      -5.8453      2.00000
    223      -5.7833      2.00000
    224      -5.7563      2.00000
    225      -5.7403      2.00000
    226      -5.5410      2.00000
    227      -5.5347      2.00000
    228      -5.5054      2.00000
    229      -5.4291      2.00000
    230      -5.3696      2.00000
    231      -5.3571      2.00000
    232      -5.3548      2.00000
    233      -5.3130      2.00000
    234      -5.2357      2.00000
    235      -5.2234      2.00000
    236      -4.9365      2.00000
    237      -4.8269      2.00000
    238      -4.8024      2.00000
    239      -4.7744      2.00000
    240      -4.6883      2.00000
    241      -4.6800      2.00000
    242      -4.6512      2.00000
    243      -4.5802      2.00000
    244      -4.5202      2.00000
    245      -4.4571      2.00000
    246      -4.4329      2.00000
    247      -4.3904      2.00000
    248      -4.3840      2.00000
    249      -4.2793      2.00000
    250      -4.2498      2.00000
    251      -4.2427      2.00000
    252      -4.1950      2.00000
    253      -4.1152      2.00000
    254      -4.0837      2.00000
    255      -4.0667      2.00000
    256      -4.0650      2.00000
    257      -4.0361      2.00000
    258      -4.0231      2.00000
    259      -4.0021      2.00000
    260      -3.9674      2.00000
    261      -3.9484      2.00000
    262      -3.9416      2.00000
    263      -3.8619      2.00000
    264      -3.8492      2.00000
    265      -3.8412      2.00000
    266      -3.8166      2.00000
    267      -3.8117      2.00000
    268      -3.6547      2.00000
    269      -2.5592      2.00000
    270      -2.5430      2.00000
    271      -2.3614      2.00000
    272      -2.3577      2.00000
    273      -2.2781      2.00000
    274      -2.2770      2.00000
    275      -2.1822      1.99998
    276      -2.1587      1.99964
    277      -2.1394      1.99753
    278      -2.1231      1.98967
    279      -2.1010      1.94769
    280      -2.0427      1.22865
    281      -2.0269      0.87571
    282      -1.6462      0.00000
    283      -0.9365      0.00000
    284      -0.5295      0.00000
    285      -0.1245      0.00000
    286      -0.0803      0.00000
    287       0.0576      0.00000
    288       0.2129      0.00000
    289       0.4547      0.00000
    290       0.5826      0.00000
    291       0.7466      0.00000
    292       0.8487      0.00000
    293       0.8889      0.00000
    294       1.2870      0.00000
    295       1.3983      0.00000
    296       1.4515      0.00000
    297       1.6210      0.00000
    298       1.6843      0.00000
    299       1.7080      0.00000
    300       1.7438      0.00000
    301       1.8046      0.00000
    302       1.8316      0.00000
    303       1.9413      0.00000
    304       1.9441      0.00000
    305       2.0609      0.00000
    306       2.1169      0.00000
    307       2.2003      0.00000
    308       2.2944      0.00000
    309       2.2990      0.00000
    310       2.3296      0.00000
    311       2.4082      0.00000
    312       2.4322      0.00000
    313       2.4629      0.00000
    314       2.6213      0.00000
    315       2.6580      0.00000
    316       2.6792      0.00000
    317       2.7375      0.00000
    318       2.8031      0.00000
    319       2.8085      0.00000
    320       2.8381      0.00000
    321       2.8436      0.00000
    322       2.9112      0.00000
    323       2.9396      0.00000
    324       2.9807      0.00000
    325       3.0613      0.00000
    326       3.0786      0.00000
    327       3.0941      0.00000
    328       3.1203      0.00000
    329       3.1777      0.00000
    330       3.1902      0.00000
    331       3.1926      0.00000
    332       3.2641      0.00000
    333       3.3044      0.00000
    334       3.3467      0.00000
    335       3.4118      0.00000
    336       3.4655      0.00000
    337       3.4717      0.00000
    338       3.5170      0.00000
    339       3.5360      0.00000
    340       3.5658      0.00000
    341       3.6553      0.00000
    342       3.6740      0.00000
    343       3.7026      0.00000
    344       3.7160      0.00000
    345       3.7341      0.00000
    346       3.7942      0.00000
    347       3.8098      0.00000
    348       3.8505      0.00000
    349       3.9363      0.00000
    350       4.0126      0.00000
    351       4.0133      0.00000
    352       4.0504      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9640      2.00000
      2     -31.9295      2.00000
      3     -31.2446      2.00000
      4     -31.2445      2.00000
      5     -30.1346      2.00000
      6     -30.0770      2.00000
      7     -30.0062      2.00000
      8     -30.0050      2.00000
      9     -28.8079      2.00000
     10     -28.8030      2.00000
     11     -28.6667      2.00000
     12     -28.6618      2.00000
     13     -26.9140      2.00000
     14     -26.2286      2.00000
     15     -26.2178      2.00000
     16     -25.7947      2.00000
     17     -25.7936      2.00000
     18     -25.5019      2.00000
     19     -25.2925      2.00000
     20     -25.2600      2.00000
     21     -25.0577      2.00000
     22     -25.0535      2.00000
     23     -24.7856      2.00000
     24     -24.7836      2.00000
     25     -24.7454      2.00000
     26     -24.7449      2.00000
     27     -24.6589      2.00000
     28     -24.6502      2.00000
     29     -24.6065      2.00000
     30     -24.6032      2.00000
     31     -24.5977      2.00000
     32     -24.5961      2.00000
     33     -24.5302      2.00000
     34     -24.4821      2.00000
     35     -24.4493      2.00000
     36     -24.3829      2.00000
     37     -24.3775      2.00000
     38     -24.3223      2.00000
     39     -24.2383      2.00000
     40     -24.2374      2.00000
     41     -23.7578      2.00000
     42     -23.7543      2.00000
     43     -23.5241      2.00000
     44     -23.3503      2.00000
     45     -23.3499      2.00000
     46     -23.2141      2.00000
     47     -23.2115      2.00000
     48     -22.4794      2.00000
     49     -22.1586      2.00000
     50     -22.1567      2.00000
     51     -20.7301      2.00000
     52     -20.7286      2.00000
     53     -20.4890      2.00000
     54     -20.4846      2.00000
     55     -20.4747      2.00000
     56     -20.4714      2.00000
     57     -20.4331      2.00000
     58     -20.4326      2.00000
     59     -20.3988      2.00000
     60     -20.3981      2.00000
     61     -20.1898      2.00000
     62     -20.1887      2.00000
     63     -18.5690      2.00000
     64     -18.2837      2.00000
     65     -17.4076      2.00000
     66     -16.9327      2.00000
     67     -16.8611      2.00000
     68     -16.0990      2.00000
     69     -16.0086      2.00000
     70     -15.9882      2.00000
     71     -15.5240      2.00000
     72     -15.4566      2.00000
     73     -15.4481      2.00000
     74     -15.3063      2.00000
     75     -15.3029      2.00000
     76     -15.1903      2.00000
     77     -14.8894      2.00000
     78     -14.8007      2.00000
     79     -14.7985      2.00000
     80     -14.7735      2.00000
     81     -14.7655      2.00000
     82     -14.7581      2.00000
     83     -14.7312      2.00000
     84     -14.5946      2.00000
     85     -14.5767      2.00000
     86     -14.4645      2.00000
     87     -14.3443      2.00000
     88     -14.1559      2.00000
     89     -14.1065      2.00000
     90     -13.7169      2.00000
     91     -13.6323      2.00000
     92     -13.6259      2.00000
     93     -13.5996      2.00000
     94     -13.5812      2.00000
     95     -13.5730      2.00000
     96     -13.5646      2.00000
     97     -13.5518      2.00000
     98     -13.5242      2.00000
     99     -13.5231      2.00000
    100     -13.5061      2.00000
    101     -13.5003      2.00000
    102     -13.4812      2.00000
    103     -13.4283      2.00000
    104     -13.4267      2.00000
    105     -13.0838      2.00000
    106     -12.9541      2.00000
    107     -12.7324      2.00000
    108     -12.6492      2.00000
    109     -12.5561      2.00000
    110     -12.4150      2.00000
    111     -12.3703      2.00000
    112     -12.3436      2.00000
    113     -12.2404      2.00000
    114     -12.1767      2.00000
    115     -12.1267      2.00000
    116     -12.0387      2.00000
    117     -12.0239      2.00000
    118     -11.9900      2.00000
    119     -11.7532      2.00000
    120     -11.7355      2.00000
    121     -11.6466      2.00000
    122     -11.3534      2.00000
    123     -11.3017      2.00000
    124     -11.2418      2.00000
    125     -11.2402      2.00000
    126     -11.2171      2.00000
    127     -11.2004      2.00000
    128     -11.1910      2.00000
    129     -11.1234      2.00000
    130     -11.1207      2.00000
    131     -11.0844      2.00000
    132     -11.0766      2.00000
    133     -11.0202      2.00000
    134     -10.9597      2.00000
    135     -10.8380      2.00000
    136     -10.8249      2.00000
    137     -10.6091      2.00000
    138     -10.5180      2.00000
    139     -10.5151      2.00000
    140     -10.3357      2.00000
    141     -10.2145      2.00000
    142     -10.1126      2.00000
    143     -10.1043      2.00000
    144      -9.9824      2.00000
    145      -9.9532      2.00000
    146      -9.8921      2.00000
    147      -9.3395      2.00000
    148      -9.3288      2.00000
    149      -9.2899      2.00000
    150      -9.2668      2.00000
    151      -9.1250      2.00000
    152      -9.0582      2.00000
    153      -9.0393      2.00000
    154      -9.0290      2.00000
    155      -8.9528      2.00000
    156      -8.8661      2.00000
    157      -8.8131      2.00000
    158      -8.7766      2.00000
    159      -8.7370      2.00000
    160      -8.6155      2.00000
    161      -8.6045      2.00000
    162      -8.5919      2.00000
    163      -8.5333      2.00000
    164      -8.4775      2.00000
    165      -8.4444      2.00000
    166      -8.3973      2.00000
    167      -8.3861      2.00000
    168      -8.3376      2.00000
    169      -8.3182      2.00000
    170      -8.2371      2.00000
    171      -8.2269      2.00000
    172      -8.1868      2.00000
    173      -8.1655      2.00000
    174      -8.1395      2.00000
    175      -8.1239      2.00000
    176      -8.1147      2.00000
    177      -8.0429      2.00000
    178      -8.0330      2.00000
    179      -7.9818      2.00000
    180      -7.7986      2.00000
    181      -7.7667      2.00000
    182      -7.7035      2.00000
    183      -7.6957      2.00000
    184      -7.6863      2.00000
    185      -7.6279      2.00000
    186      -7.5909      2.00000
    187      -7.4931      2.00000
    188      -7.4502      2.00000
    189      -7.4426      2.00000
    190      -7.4403      2.00000
    191      -7.3799      2.00000
    192      -7.3765      2.00000
    193      -7.3432      2.00000
    194      -7.3098      2.00000
    195      -7.3082      2.00000
    196      -7.1479      2.00000
    197      -7.1301      2.00000
    198      -7.1065      2.00000
    199      -7.0351      2.00000
    200      -6.8792      2.00000
    201      -6.8756      2.00000
    202      -6.8131      2.00000
    203      -6.6998      2.00000
    204      -6.6411      2.00000
    205      -6.6354      2.00000
    206      -6.6085      2.00000
    207      -6.5503      2.00000
    208      -6.4964      2.00000
    209      -6.4930      2.00000
    210      -6.4469      2.00000
    211      -6.4114      2.00000
    212      -6.3865      2.00000
    213      -6.3757      2.00000
    214      -6.3119      2.00000
    215      -6.3003      2.00000
    216      -6.2240      2.00000
    217      -6.1857      2.00000
    218      -6.1453      2.00000
    219      -6.1289      2.00000
    220      -6.0861      2.00000
    221      -5.9948      2.00000
    222      -5.8485      2.00000
    223      -5.7903      2.00000
    224      -5.7657      2.00000
    225      -5.7555      2.00000
    226      -5.5119      2.00000
    227      -5.5027      2.00000
    228      -5.4947      2.00000
    229      -5.4367      2.00000
    230      -5.3676      2.00000
    231      -5.3614      2.00000
    232      -5.3497      2.00000
    233      -5.2998      2.00000
    234      -5.2321      2.00000
    235      -5.2182      2.00000
    236      -4.9725      2.00000
    237      -4.8384      2.00000
    238      -4.8019      2.00000
    239      -4.7706      2.00000
    240      -4.6832      2.00000
    241      -4.6719      2.00000
    242      -4.6483      2.00000
    243      -4.5924      2.00000
    244      -4.5164      2.00000
    245      -4.4779      2.00000
    246      -4.4380      2.00000
    247      -4.4190      2.00000
    248      -4.4150      2.00000
    249      -4.3000      2.00000
    250      -4.2559      2.00000
    251      -4.2187      2.00000
    252      -4.1757      2.00000
    253      -4.1455      2.00000
    254      -4.0699      2.00000
    255      -4.0669      2.00000
    256      -4.0519      2.00000
    257      -4.0465      2.00000
    258      -4.0217      2.00000
    259      -3.9748      2.00000
    260      -3.9698      2.00000
    261      -3.9641      2.00000
    262      -3.9564      2.00000
    263      -3.8762      2.00000
    264      -3.8534      2.00000
    265      -3.8410      2.00000
    266      -3.8221      2.00000
    267      -3.8051      2.00000
    268      -3.6539      2.00000
    269      -2.5593      2.00000
    270      -2.5432      2.00000
    271      -2.3511      2.00000
    272      -2.3467      2.00000
    273      -2.2653      2.00000
    274      -2.2623      2.00000
    275      -2.1838      1.99998
    276      -2.1391      1.99744
    277      -2.0989      1.93995
    278      -2.0772      1.79461
    279      -2.0726      1.74418
    280      -2.0562      1.49785
    281      -2.0319      0.98712
    282      -1.3669      0.00000
    283      -1.1425      0.00000
    284      -0.7019      0.00000
    285      -0.5412      0.00000
    286      -0.4488      0.00000
    287       0.3333      0.00000
    288       0.4453      0.00000
    289       0.7112      0.00000
    290       0.8196      0.00000
    291       0.8592      0.00000
    292       0.8916      0.00000
    293       1.0731      0.00000
    294       1.2781      0.00000
    295       1.2915      0.00000
    296       1.3569      0.00000
    297       1.4637      0.00000
    298       1.5436      0.00000
    299       1.5809      0.00000
    300       1.7766      0.00000
    301       1.8282      0.00000
    302       2.0023      0.00000
    303       2.0093      0.00000
    304       2.0479      0.00000
    305       2.1644      0.00000
    306       2.1920      0.00000
    307       2.2465      0.00000
    308       2.2508      0.00000
    309       2.2785      0.00000
    310       2.4201      0.00000
    311       2.4662      0.00000
    312       2.5064      0.00000
    313       2.5840      0.00000
    314       2.6235      0.00000
    315       2.6537      0.00000
    316       2.6539      0.00000
    317       2.7145      0.00000
    318       2.7616      0.00000
    319       2.7932      0.00000
    320       2.8141      0.00000
    321       2.8723      0.00000
    322       2.9069      0.00000
    323       2.9391      0.00000
    324       2.9706      0.00000
    325       3.0043      0.00000
    326       3.0135      0.00000
    327       3.0190      0.00000
    328       3.0722      0.00000
    329       3.1665      0.00000
    330       3.2058      0.00000
    331       3.2107      0.00000
    332       3.2346      0.00000
    333       3.2749      0.00000
    334       3.3203      0.00000
    335       3.3556      0.00000
    336       3.3975      0.00000
    337       3.4618      0.00000
    338       3.4970      0.00000
    339       3.5140      0.00000
    340       3.5380      0.00000
    341       3.6063      0.00000
    342       3.6623      0.00000
    343       3.6664      0.00000
    344       3.6977      0.00000
    345       3.7139      0.00000
    346       3.7646      0.00000
    347       3.8211      0.00000
    348       3.8405      0.00000
    349       3.9111      0.00000
    350       3.9378      0.00000
    351       3.9493      0.00000
    352       3.9683      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.648  -0.297  -0.000  -0.004   0.002  -0.000  -0.003   0.002
 -0.297  -1.864  -0.000  -0.004   0.003  -0.000  -0.004   0.003
 -0.000  -0.000 -17.268  -0.000   0.000 -17.003  -0.000   0.000
 -0.004  -0.004  -0.000 -17.280  -0.004  -0.000 -17.015  -0.004
  0.002   0.003   0.000  -0.004 -17.285   0.000  -0.004 -17.020
 -0.000  -0.000 -17.003  -0.000   0.000 -16.735  -0.000   0.000
 -0.003  -0.004  -0.000 -17.015  -0.004  -0.000 -16.747  -0.004
  0.002   0.003   0.000  -0.004 -17.020   0.000  -0.004 -16.751
  0.000   0.000   0.002  -0.000  -0.000   0.002  -0.000  -0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.004  -0.000  -0.000
 -0.002  -0.000  -0.000  -0.005  -0.002  -0.000  -0.005  -0.002
 -0.004  -0.001  -0.000   0.003  -0.003  -0.000   0.002  -0.003
 -0.007  -0.002  -0.000   0.000   0.003  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.059   0.048   0.000   0.060  -0.049   0.000   0.000   0.001   0.003   0.005
 -0.006   0.206   0.000   0.067  -0.120   0.000  -0.037   0.092   0.000   0.000  -0.006  -0.014  -0.016
  0.000   0.000   3.961   0.000   0.000  -1.854   0.000   0.000  -0.056   0.055   0.000   0.000   0.000
 -0.059   0.067   0.000   2.954  -0.482   0.000  -0.998   0.424   0.000   0.000   0.015  -0.014  -0.040
  0.048  -0.120   0.000  -0.482   2.649   0.000   0.425  -0.740   0.000   0.000   0.022  -0.020   0.009
  0.000   0.000  -1.854   0.000   0.000   1.762   0.000   0.000   0.045  -0.043   0.000   0.000   0.000
  0.060  -0.037   0.000  -0.998   0.425   0.000   1.051  -0.369   0.000   0.000  -0.005   0.008   0.035
 -0.049   0.092   0.000   0.424  -0.740   0.000  -0.369   0.839   0.000   0.000  -0.017   0.023  -0.012
  0.000   0.000  -0.056   0.000   0.000   0.045   0.000   0.000   0.007  -0.003   0.000   0.000   0.000
  0.000   0.000   0.055   0.000   0.000  -0.043   0.000   0.000  -0.003   0.011   0.000   0.000   0.000
  0.001  -0.006   0.000   0.015   0.022   0.000  -0.005  -0.017   0.000   0.000   0.002  -0.001   0.001
  0.003  -0.014   0.000  -0.014  -0.020   0.000   0.008   0.023   0.000   0.000  -0.001   0.004   0.001
  0.005  -0.016   0.000  -0.040   0.009   0.000   0.035  -0.012   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195270
  Edisp (eV):   -8.59455

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   96314.92461 94853.61628************     0.00000    -0.00000    68.31517
  Hartree105369.14219104468.17748-93209.50510     0.00000    -0.00000   159.49494
  E(xc)   -2502.52246 -2505.56905 -2504.65126     0.00000    -0.00000     0.92821
  Local  ************************192211.53873    -0.00000     0.00000  -222.17488
  n-local  -663.93744  -674.24208  -676.44710    -0.00000     0.00000   -11.67420
  augment   148.01202   160.60262   161.89307    -0.00000     0.00000    -1.26851
  Kinetic 10103.46055 10306.77776 10287.66705    -0.00000    -0.00000     6.51945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.72197    -9.07515    -7.16301    -0.00000     0.00000     0.06801
  -------------------------------------------------------------------------------------
  Total       6.33148     9.88375     0.57156     0.00000     0.00000     0.20819
  in kB       2.75320     4.29787     0.24854     0.00000     0.00000     0.09053
  external pressure =        2.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.135E+03 -.229E-11 0.855E+03   -.133E+03 -.125E-13 -.856E+03   -.120E+01 0.000E+00 0.136E+01   0.896E-01 -.402E-12 -.195E+00
   -.136E+03 0.113E-11 -.506E+02   0.136E+03 0.126E-13 0.472E+02   0.474E+00 0.000E+00 0.366E+01   0.248E-01 0.498E-12 -.349E+00
   0.668E+02 -.795E+02 0.139E+03   -.669E+02 0.790E+02 -.142E+03   0.440E-01 0.410E+00 0.336E+01   -.921E-02 -.688E-02 -.270E+00
   0.668E+02 0.795E+02 0.139E+03   -.669E+02 -.790E+02 -.142E+03   0.440E-01 -.410E+00 0.336E+01   -.921E-02 0.688E-02 -.270E+00
   -.974E+02 -.235E-11 0.143E+02   0.985E+02 0.280E-13 -.166E+02   -.101E+01 0.000E+00 0.244E+01   0.138E-01 -.108E-11 -.208E+00
   0.111E+03 -.510E-12 0.866E+03   -.110E+03 -.187E-13 -.869E+03   -.118E+01 0.000E+00 0.287E+01   -.379E-02 -.611E-12 -.115E+00
   -.588E+02 -.944E+02 0.789E+03   0.595E+02 0.941E+02 -.793E+03   -.528E+00 0.224E+00 0.339E+01   -.885E-01 -.637E-02 -.234E+00
   -.588E+02 0.944E+02 0.789E+03   0.595E+02 -.941E+02 -.793E+03   -.528E+00 -.224E+00 0.339E+01   -.885E-01 0.637E-02 -.234E+00
   0.528E+01 0.684E+01 0.885E+02   -.546E+01 -.651E+01 -.900E+02   0.278E+00 -.295E+00 0.119E+01   0.310E-02 -.783E-02 -.798E-01
   0.528E+01 -.684E+01 0.885E+02   -.546E+01 0.651E+01 -.900E+02   0.278E+00 0.295E+00 0.119E+01   0.310E-02 0.783E-02 -.798E-01
   0.803E+01 0.162E+02 -.225E+03   -.805E+01 -.156E+02 0.225E+03   0.113E+00 -.471E+00 0.992E+00   -.951E-02 0.452E-01 -.554E-01
   0.803E+01 -.162E+02 -.225E+03   -.805E+01 0.156E+02 0.225E+03   0.113E+00 0.471E+00 0.992E+00   -.951E-02 -.452E-01 -.554E-01
   0.174E+02 -.124E-12 -.224E+03   -.175E+02 -.905E-14 0.223E+03   -.114E+00 0.000E+00 0.679E+00   -.944E-03 -.833E-13 -.234E-01
   0.301E+02 -.630E-12 -.278E+03   -.304E+02 0.139E-14 0.277E+03   0.187E+00 0.000E+00 0.142E+01   0.340E-01 -.471E-13 -.888E-01
   -.480E+00 -.228E+02 -.189E+03   0.711E-02 0.215E+02 0.190E+03   0.533E+00 0.135E+01 -.569E+00   0.364E-02 0.230E-01 -.399E-01
   -.480E+00 0.228E+02 -.189E+03   0.711E-02 -.215E+02 0.190E+03   0.533E+00 -.135E+01 -.569E+00   0.364E-02 -.230E-01 -.399E-01
   0.245E+02 0.432E+01 -.363E+03   -.210E+02 -.516E+01 0.356E+03   -.374E+01 0.743E+00 0.786E+01   -.257E-02 0.416E-01 -.138E+00
   0.245E+02 -.432E+01 -.363E+03   -.210E+02 0.516E+01 0.356E+03   -.374E+01 -.743E+00 0.786E+01   -.257E-02 -.416E-01 -.138E+00
   0.199E+02 -.884E+01 -.397E+03   -.167E+02 0.101E+02 0.393E+03   -.276E+01 -.938E+00 0.462E+01   0.299E-01 0.979E-01 -.234E+00
   0.199E+02 0.884E+01 -.397E+03   -.167E+02 -.101E+02 0.393E+03   -.276E+01 0.938E+00 0.462E+01   0.299E-01 -.979E-01 -.234E+00
   0.127E+02 0.198E+01 0.759E+03   -.125E+02 -.277E+01 -.764E+03   -.156E+00 0.852E+00 0.360E+01   0.372E-01 -.448E-01 -.117E+00
   0.127E+02 -.198E+01 0.759E+03   -.125E+02 0.277E+01 -.764E+03   -.156E+00 -.852E+00 0.360E+01   0.372E-01 0.448E-01 -.117E+00
   -.348E+01 0.260E+02 0.723E+03   0.185E+01 -.262E+02 -.726E+03   0.173E+01 0.162E+00 0.354E+01   -.243E-02 0.594E-01 -.520E-01
   -.348E+01 -.260E+02 0.723E+03   0.185E+01 0.262E+02 -.726E+03   0.173E+01 -.162E+00 0.354E+01   -.243E-02 -.594E-01 -.520E-01
   0.102E+03 0.102E-11 0.233E+02   -.101E+03 -.195E-13 -.233E+02   -.316E+00 0.000E+00 0.151E+00   -.192E-01 0.310E-12 -.310E+00
   -.566E+02 -.128E-11 -.653E+03   0.570E+02 -.340E-14 0.654E+03   -.423E+00 0.000E+00 0.222E+00   -.698E-01 -.134E-12 -.204E+00
   -.511E+02 -.973E+02 -.200E+03   0.514E+02 0.973E+02 0.199E+03   -.320E+00 0.104E+00 0.927E+00   0.238E-02 0.299E-01 -.170E+00
   -.511E+02 0.973E+02 -.200E+03   0.514E+02 -.973E+02 0.199E+03   -.320E+00 -.104E+00 0.927E+00   0.238E-02 -.299E-01 -.170E+00
   0.184E+02 0.157E-11 0.262E+03   -.165E+02 0.311E-13 -.266E+03   -.193E+01 0.000E+00 0.328E+01   -.267E-02 -.334E-12 -.164E+00
   0.333E+02 -.156E-11 0.674E+03   -.338E+02 -.891E-15 -.675E+03   0.428E+00 0.000E+00 0.855E+00   0.683E-02 -.435E-12 -.138E+00
   -.664E+01 -.729E+02 0.387E+03   0.611E+01 0.730E+02 -.388E+03   0.512E+00 -.125E+00 0.993E+00   0.168E-01 -.870E-02 -.215E+00
   -.664E+01 0.729E+02 0.387E+03   0.611E+01 -.730E+02 -.388E+03   0.512E+00 0.125E+00 0.993E+00   0.168E-01 0.870E-02 -.215E+00
   -.319E+02 -.219E+03 -.756E+03   0.324E+02 0.249E+03 0.784E+03   -.522E+00 -.301E+02 -.272E+02   0.335E-01 0.117E+00 -.145E+00
   -.319E+02 0.219E+03 -.756E+03   0.324E+02 -.249E+03 0.784E+03   -.522E+00 0.301E+02 -.272E+02   0.335E-01 -.117E+00 -.145E+00
   -.371E+02 0.257E+03 -.633E+03   0.371E+02 -.292E+03 0.651E+03   -.100E-01 0.349E+02 -.184E+02   -.206E-01 0.733E-01 -.152E+00
   -.371E+02 -.257E+03 -.633E+03   0.371E+02 0.292E+03 0.651E+03   -.100E-01 -.349E+02 -.184E+02   -.206E-01 -.733E-01 -.152E+00
   0.261E+03 -.419E+02 -.307E+03   -.300E+03 0.505E+02 0.294E+03   0.389E+02 -.877E+01 0.134E+02   -.524E-02 0.350E-01 -.132E+00
   0.261E+03 0.419E+02 -.307E+03   -.300E+03 -.505E+02 0.294E+03   0.389E+02 0.877E+01 0.134E+02   -.524E-02 -.350E-01 -.132E+00
   -.546E+02 -.176E+03 -.652E+03   0.693E+02 0.199E+03 0.671E+03   -.148E+02 -.226E+02 -.188E+02   -.305E-02 0.372E-01 -.962E-01
   -.546E+02 0.176E+03 -.652E+03   0.693E+02 -.199E+03 0.671E+03   -.148E+02 0.226E+02 -.188E+02   -.305E-02 -.372E-01 -.962E-01
   -.489E+02 0.190E+03 -.624E+03   0.632E+02 -.222E+03 0.640E+03   -.145E+02 0.321E+02 -.147E+02   0.110E+00 0.104E+00 -.298E+00
   -.489E+02 -.190E+03 -.624E+03   0.632E+02 0.222E+03 0.640E+03   -.145E+02 -.321E+02 -.147E+02   0.110E+00 -.104E+00 -.298E+00
   0.259E+03 0.172E+02 -.349E+03   -.299E+03 -.216E+02 0.336E+03   0.395E+02 0.430E+01 0.132E+02   -.431E-02 0.987E-01 -.258E+00
   0.259E+03 -.172E+02 -.349E+03   -.299E+03 0.216E+02 0.336E+03   0.395E+02 -.430E+01 0.132E+02   -.431E-02 -.987E-01 -.258E+00
   -.128E+03 -.267E+02 0.838E+02   0.155E+03 0.285E+02 -.132E+03   -.269E+02 -.159E+01 0.483E+02   0.648E-03 0.125E-01 -.155E+00
   -.128E+03 0.267E+02 0.838E+02   0.155E+03 -.285E+02 -.132E+03   -.269E+02 0.159E+01 0.483E+02   0.648E-03 -.125E-01 -.155E+00
   -.126E+03 -.211E+02 0.586E+02   0.151E+03 0.254E+02 -.104E+03   -.251E+02 -.443E+01 0.456E+02   0.149E-01 0.469E-01 -.209E+00
   -.126E+03 0.211E+02 0.586E+02   0.151E+03 -.254E+02 -.104E+03   -.251E+02 0.443E+01 0.456E+02   0.149E-01 -.469E-01 -.209E+00
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 -----------------------------------------------------------------------------------------------
   0.264E+02 0.988E-10 -.316E+03   0.711E-13 -.350E-14 -.154E-11   -.265E+02 0.000E+00 0.329E+03   0.167E+00 0.221E-11 -.128E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.49440      8.02780      1.44320         0.020246      0.000000     -0.198302
      4.93745      8.02780      5.52163         0.051893      0.000000      0.094056
      5.33048     12.97298      4.32657         0.010367     -0.037134     -0.039737
      5.33048      3.08262      4.32657         0.010367      0.037134     -0.039737
      0.56686      0.00000      5.29619        -0.015805      0.000000      0.069258
      3.37964      0.00000      1.44808        -0.028536      0.000000     -0.243319
      2.71563      5.35941      1.89427        -0.017891     -0.140983     -0.143586
      2.71563     10.69619      1.89427        -0.017891      0.140983     -0.143586
      9.10465     11.78151      3.26938         0.114037      0.070089     -0.237183
      9.10465      4.27409      3.26938         0.114037     -0.070089     -0.237183
      1.05427     11.69915      8.55625         0.086347      0.153479      0.201629
      1.05427      4.35645      8.55625         0.086347     -0.153479      0.201629
      8.12706      0.00000      8.84538        -0.242879      0.000000      0.416375
      3.18035      8.02780      9.03063        -0.010975      0.000000      0.383538
      5.96939     12.41463      8.27995         0.067919      0.071750     -0.041839
      5.96939      3.64097      8.27995         0.067919     -0.071750     -0.041839
      8.52448     13.36684      7.10476        -0.213072     -0.001775      0.338341
      8.52448      2.68876      7.10476        -0.213072      0.001775      0.338341
      3.69543     10.81865      7.39567         0.392187      0.398688     -0.306920
      3.69543      5.23695      7.39567         0.392187     -0.398688     -0.306920
      9.25029      5.26174      0.64452         0.093768      0.025672     -1.108430
      9.25029     10.79386      0.64452         0.093768     -0.025672     -1.108430
      4.76475      2.95400      0.87697         0.093964      0.049542      0.402122
      4.76475     13.10160      0.87697         0.093964     -0.049542      0.402122
      1.86733      8.02780      5.25292        -0.123012      0.000000     -0.163485
      7.98454      8.02780      8.55888        -0.064285      0.000000      0.066518
      2.83853     14.10266      6.26022        -0.024836     -0.018812      0.069625
      2.83853      1.95294      6.26022        -0.024836      0.018812      0.069625
      6.78682      0.00000      4.33898        -0.035287      0.000000      0.005733
      0.40414      0.00000      2.43731        -0.130713      0.000000     -0.123316
      5.66332      6.17208      3.37535        -0.020095     -0.115901     -0.085378
      5.66332      9.88352      3.37535        -0.020095      0.115901     -0.085378
      4.08001     11.92309      8.35369        -0.105583     -0.039888      0.268076
      4.08001      4.13251      8.35369        -0.105583      0.039888      0.268076
      8.85629     12.12471      7.89280        -0.039622     -0.186302      0.125674
      8.85629      3.93089      7.89280        -0.039622      0.186302      0.125674
      7.02652     13.44311      6.99085         0.045116     -0.126692      0.261352
      7.02652      2.61249      6.99085         0.045116      0.126692      0.261352
      8.93579     14.52034      8.02429        -0.099624      0.285377      0.055544
      8.93579      1.53526      8.02429        -0.099624     -0.285377      0.055544
      4.07526      9.52548      8.05866        -0.107898     -0.326055      0.050357
      4.07526      6.53012      8.05866        -0.107898      0.326055      0.050357
      2.21518     10.86053      7.25070        -0.278710     -0.033496      0.009574
      2.21518      5.19507      7.25070        -0.278710      0.033496      0.009574
      9.22508     13.44829      5.86893         0.077378      0.113278     -0.516782
      9.22508      2.60731      5.86893         0.077378     -0.113278     -0.516782
      4.42002     10.96207      6.14797        -0.176520     -0.091390      0.092583
      4.42002      5.09353      6.14797        -0.176520      0.091390      0.092583
      1.38936      8.02780      8.13425         0.097343      0.000000     -0.081554
      7.85971     11.03366      4.89918         0.052022     -0.066969     -0.137939
      7.85971      5.02194      4.89918         0.052022      0.066969     -0.137939
      1.74277     13.59798      8.97476         0.027695     -0.160295     -0.110628
      1.74277      2.45762      8.97476         0.027695      0.160295     -0.110628
      6.52815     10.60837      8.78991         0.148781     -0.373825      0.149090
      6.52815      5.44723      8.78991         0.148781      0.373825      0.149090
      1.05998     10.91200      4.55456         0.045194      0.136257      0.085033
      1.05998      5.14360      4.55456         0.045194     -0.136257      0.085033
      3.10695      8.02780      2.23325        -0.090222      0.000000      0.001242
      4.45453      4.27904      0.31816        -0.030733      0.011157     -0.119458
      4.45453     11.77656      0.31816        -0.030733     -0.011157     -0.119458
      9.06717      3.81063      0.89687        -0.097018     -0.204540      0.108741
      9.06717     12.24497      0.89687        -0.097018      0.204540      0.108741
      0.92577      5.50996     -0.04632         0.117042     -0.025678      0.022293
      0.92577     10.54564     -0.04632         0.117042      0.025678      0.022293
      8.14806      5.89230     -0.09366        -0.092829     -0.094653      0.247644
      8.14806     10.16330     -0.09366        -0.092829      0.094653      0.247644
      4.45609      1.85724     -0.03861        -0.121930     -0.176402     -0.450693
      4.45609     14.19836     -0.03861        -0.121930      0.176402     -0.450693
      6.22900      2.90532      1.19949         0.173541     -0.006282     -0.080626
      6.22900     13.15028      1.19949         0.173541      0.006282     -0.080626
      9.33277      5.86274      2.05545        -0.048398      0.403041      1.114455
      9.33277     10.19286      2.05545        -0.048398     -0.403041      1.114455
      3.98645      2.73804      2.16918        -0.083882      0.077660      0.216233
      3.98645     13.31756      2.16918        -0.083882     -0.077660      0.216233
      5.05703      8.02780     10.12060        -0.014357      0.000000      0.099619
      6.46730      0.00000      9.79131         0.546660      0.000000      0.116967
     -0.06581      0.00000     10.44303        -0.011205      0.000000     -0.445846
      1.03169      2.91303      3.17002        -0.145110      0.066234     -0.095690
      1.03169     13.14257      3.17002        -0.145110     -0.066234     -0.095690
      5.92613     13.24135     10.14962        -0.271812     -0.128245      0.201117
      5.92613      2.81425     10.14962        -0.271812      0.128245      0.201117
      0.82748     10.65959     10.27935         0.078803     -0.355154      0.228646
      0.82748      5.39601     10.27935         0.078803      0.355154      0.228646
      7.71895      2.82915      3.13906        -0.227294      0.068362     -0.127857
      7.71895     13.22645      3.13906        -0.227294     -0.068362     -0.127857
      5.21376      0.00000      6.75058        -0.190780      0.000000      0.005456
      1.49992      8.02780      7.12783         0.011059      0.000000     -0.148027
      0.41034      8.02780      8.28660         0.092279      0.000000      0.309136
      7.08729     10.53224      4.45142         0.051011      0.016542     -0.054139
      7.08729      5.52336      4.45142         0.051011     -0.016542     -0.054139
      8.40984     10.36844      5.34401         0.020077     -0.082676      0.014169
      8.40984      5.68716      5.34401         0.020077      0.082676      0.014169
      2.28350     13.82760      8.12700         0.035139     -0.080954     -0.057868
      2.28350      2.22800      8.12700         0.035139      0.080954     -0.057868
      0.92818     14.13395      8.82878        -0.165726      0.022197     -0.084952
      0.92818      1.92165      8.82878        -0.165726     -0.022197     -0.084952
      7.23831      9.92890      8.60342        -0.081866      0.274732     -0.020889
      7.23831      6.12670      8.60342        -0.081866     -0.274732     -0.020889
      5.70907     10.06044      8.83813        -0.105408     -0.084613     -0.039064
      5.70907      5.99516      8.83813        -0.105408      0.084613     -0.039064
      1.20408      9.94188      4.65409         0.116601     -0.124208      0.059184
      1.20408      6.11372      4.65409         0.116601      0.124208      0.059184
      1.59583     11.33147      5.25843        -0.193463     -0.120843     -0.130421
      1.59583      4.72413      5.25843        -0.193463      0.120843     -0.130421
      2.73755      8.02780      3.14034         0.106760      0.000000     -0.012426
      4.07823      8.02780      2.34680         0.011326      0.000000      0.152830
      5.08260      8.02780     11.09373         0.040527      0.000000      0.019031
      5.98516      8.02780      9.77185         0.036374      0.000000      0.086977
      5.43338      0.00000      7.69421         0.029814      0.000000      0.143396
     -0.13865      0.00000     11.40503        -0.238096      0.000000      0.383256
      5.50756      0.00000      9.83482        -0.239882      0.000000     -0.156828
      0.88864      0.00000     10.25356         0.122614      0.000000     -0.093092
      1.74941      2.75935      3.79943         0.253996     -0.051527      0.109048
      1.74941     13.29625      3.79943         0.253996      0.051527      0.109048
      0.91571      2.07212      2.66256        -0.041407     -0.122677     -0.090864
      0.91571     13.98348      2.66256        -0.041407      0.122677     -0.090864
      5.16477     13.04375     10.74189         0.440362      0.094853     -0.373527
      5.16477      3.01185     10.74189         0.440362     -0.094853     -0.373527
      6.25313     14.14960     10.34665        -0.053702      0.393044     -0.118826
      6.25313      1.90600     10.34665        -0.053702     -0.393044     -0.118826
      9.58189     10.37802     10.69083         0.035229      0.153053     -0.209416
      9.58189      5.67758     10.69083         0.035229     -0.153053     -0.209416
      1.47075      9.92072     10.54891        -0.029651      0.152582     -0.246535
      1.47075      6.13488     10.54891        -0.029651     -0.152582     -0.246535
      8.10769      1.94774      3.01760         0.203494     -0.167611     -0.046091
      8.10769     14.10786      3.01760         0.203494      0.167611     -0.046091
      7.09829      2.92240      2.25792         0.046773     -0.036620      0.212024
      7.09829     13.13320      2.25792         0.046773      0.036620      0.212024
      6.03629      0.00000      5.45380         0.107768      0.000000      0.151467
      4.22648      0.00000      6.64758         0.255849      0.000000      0.026913
 -----------------------------------------------------------------------------------
    total drift:                                0.030302      0.000000     -0.012056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -664.5443158687 eV

  energy  without entropy=     -664.4723749114  energy(sigma->0) =     -664.50834539
 
 d Force = 0.6964223E-01[-0.518E-02, 0.144E+00]  d Energy = 0.6906273E-01 0.580E-03
 d Force = 0.5599203E+03[ 0.562E+03, 0.558E+03]  d Ewald  = 0.5599222E+03-0.188E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2413760E+00  (-0.2036909E+02)
 number of electron     559.9999802 magnetization 
 augmentation part       34.5688570 magnetization 

  free energy =  -0.655707535600E+03  energy without entropy=  -0.655635871388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1054781E+01  (-0.1419538E+01)
 number of electron     559.9999803 magnetization 
 augmentation part       34.5350426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3763
  0.3763

  free energy =  -0.656762316180E+03  energy without entropy=  -0.656706829923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2027639E+00  (-0.5265346E+00)
 number of electron     559.9999798 magnetization 
 augmentation part       34.9467883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3282
  0.4043  0.2520

  free energy =  -0.656559552275E+03  energy without entropy=  -0.656559484553E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4056366E+00  (-0.1692263E+00)
 number of electron     559.9999802 magnetization 
 augmentation part       34.5510087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4251
  0.7536  0.2609  0.2609

  free energy =  -0.656153915685E+03  energy without entropy=  -0.656080855583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2977612E-01  (-0.4864503E-01)
 number of electron     559.9999801 magnetization 
 augmentation part       34.6786330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6247
  1.0275  1.0275  0.2220  0.2220

  free energy =  -0.656183691809E+03  energy without entropy=  -0.656135351548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6747566E-01  (-0.2132613E+00)
 number of electron     559.9999803 magnetization 
 augmentation part       34.4704555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5674
  1.0727  1.0727  0.3269  0.1931  0.1715

  free energy =  -0.656251167465E+03  energy without entropy=  -0.656195534833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1058101E+00  (-0.2500254E-01)
 number of electron     559.9999802 magnetization 
 augmentation part       34.5071587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6883
  1.9204  0.9905  0.4188  0.4188  0.1907  0.1907

  free energy =  -0.656145357406E+03  energy without entropy=  -0.656072827544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1100680E-01  (-0.7568059E-02)
 number of electron     559.9999802 magnetization 
 augmentation part       34.5710542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  2.2920  0.8810  0.8810  0.4982  0.4165  0.1893  0.1893

  free energy =  -0.656134350607E+03  energy without entropy=  -0.656060340533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3013808E-04  (-0.1001932E-02)
 number of electron     559.9999802 magnetization 
 augmentation part       34.5739307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.3667  1.0006  1.0006  0.5874  0.4348  0.4348  0.1894  0.1894

  free energy =  -0.656134320469E+03  energy without entropy=  -0.656061114040E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1241264E-03  (-0.1237248E-03)
 number of electron     559.9999802 magnetization 
 augmentation part       34.5739307 magnetization 

  free energy =  -0.656134196343E+03  energy without entropy=  -0.656062928046E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3766       2 -39.2290       3 -38.5227       4 -38.5227       5 -39.1531
       6 -37.4350       7 -37.2662       8 -37.2662       9 -42.1473      10 -42.1473
      11 -45.1664      12 -45.1664      13 -45.3777      14 -44.5959      15 -45.1445
      16 -45.1445      17-100.3433      18-100.3433      19-100.1484      20-100.1484
      21 -96.1845      22 -96.1845      23 -96.1216      24 -96.1216      25 -97.7214
      26 -98.7137      27 -97.2920      28 -97.2920      29 -98.4411      30 -96.1867
      31 -96.2171      32 -96.2171      33 -79.8015      34 -79.8015      35 -80.0940
      36 -80.0940      37 -80.1823      38 -80.1823      39 -80.3253      40 -80.3253
      41 -79.9504      42 -79.9504      43 -80.0057      44 -80.0057      45 -79.3756
      46 -79.3756      47 -79.3554      48 -79.3554      49 -79.8435      50 -78.7099
      51 -78.7099      52 -80.4016      53 -80.4016      54 -80.5825      55 -80.5825
      56 -78.9939      57 -78.9939      58 -77.7234      59 -75.8276      60 -75.8276
      61 -76.0146      62 -76.0146      63 -75.8784      64 -75.8784      65 -75.9041
      66 -75.9041      67 -75.7160      68 -75.7160      69 -76.1879      70 -76.1879
      71 -76.2260      72 -76.2260      73 -75.8740      74 -75.8740      75 -80.8490
      76 -79.6331      77 -82.2051      78 -78.5286      79 -78.5286      80 -81.6018
      81 -81.6018      82 -81.4345      83 -81.4345      84 -77.4442      85 -77.4442
      86 -79.7813      87 -42.7270      88 -43.3271      89 -41.3705      90 -41.3705
      91 -42.8958      92 -42.8958      93 -42.8517      94 -42.8517      95 -44.1450
      96 -44.1450      97 -43.7082      98 -43.7082      99 -44.0708     100 -44.0708
     101 -42.3652     102 -42.3652     103 -42.8892     104 -42.8892     105 -41.7405
     106 -41.5535     107 -44.6471     108 -44.2220     109 -44.0642     110 -45.9275
     111 -44.4254     112 -45.9509     113 -42.5640     114 -42.5640     115 -41.7122
     116 -41.7122     117 -45.3917     118 -45.3917     119 -44.7695     120 -44.7695
     121 -45.0678     122 -45.0678     123 -44.2760     124 -44.2760     125 -41.5980
     126 -41.5980     127 -39.5529     128 -39.5529     129 -41.5319     130 -42.9287
 
 
 
 E-fermi :  -2.0462     XC(G=0):  -4.2127     alpha+bet : -3.1975

 Fermi energy:        -2.0461683493

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9657      2.00000
      2     -31.8887      2.00000
      3     -31.2559      2.00000
      4     -31.2558      2.00000
      5     -30.1639      2.00000
      6     -30.0930      2.00000
      7     -30.0100      2.00000
      8     -30.0088      2.00000
      9     -28.7328      2.00000
     10     -28.7274      2.00000
     11     -28.6359      2.00000
     12     -28.6310      2.00000
     13     -26.8317      2.00000
     14     -26.1583      2.00000
     15     -26.1462      2.00000
     16     -25.9148      2.00000
     17     -25.9137      2.00000
     18     -25.4546      2.00000
     19     -25.2219      2.00000
     20     -25.1918      2.00000
     21     -25.0597      2.00000
     22     -25.0555      2.00000
     23     -24.7262      2.00000
     24     -24.7243      2.00000
     25     -24.6710      2.00000
     26     -24.6685      2.00000
     27     -24.6197      2.00000
     28     -24.6167      2.00000
     29     -24.6087      2.00000
     30     -24.5996      2.00000
     31     -24.5342      2.00000
     32     -24.5148      2.00000
     33     -24.5028      2.00000
     34     -24.4767      2.00000
     35     -24.4415      2.00000
     36     -24.4009      2.00000
     37     -24.3534      2.00000
     38     -24.3435      2.00000
     39     -24.2750      2.00000
     40     -24.2730      2.00000
     41     -23.6841      2.00000
     42     -23.6806      2.00000
     43     -23.5346      2.00000
     44     -23.2915      2.00000
     45     -23.2912      2.00000
     46     -23.1885      2.00000
     47     -23.1859      2.00000
     48     -22.4756      2.00000
     49     -22.0768      2.00000
     50     -22.0748      2.00000
     51     -20.7123      2.00000
     52     -20.7119      2.00000
     53     -20.4947      2.00000
     54     -20.4915      2.00000
     55     -20.4674      2.00000
     56     -20.4669      2.00000
     57     -20.4368      2.00000
     58     -20.4320      2.00000
     59     -20.2918      2.00000
     60     -20.2910      2.00000
     61     -20.2370      2.00000
     62     -20.2341      2.00000
     63     -18.4951      2.00000
     64     -18.3200      2.00000
     65     -17.4064      2.00000
     66     -16.9190      2.00000
     67     -16.8471      2.00000
     68     -16.0954      2.00000
     69     -15.9951      2.00000
     70     -15.9819      2.00000
     71     -15.5239      2.00000
     72     -15.4187      2.00000
     73     -15.4036      2.00000
     74     -15.3099      2.00000
     75     -15.3014      2.00000
     76     -15.1594      2.00000
     77     -14.8909      2.00000
     78     -14.8118      2.00000
     79     -14.7991      2.00000
     80     -14.7840      2.00000
     81     -14.7742      2.00000
     82     -14.7638      2.00000
     83     -14.7360      2.00000
     84     -14.5843      2.00000
     85     -14.5825      2.00000
     86     -14.4509      2.00000
     87     -14.3301      2.00000
     88     -14.1392      2.00000
     89     -14.0829      2.00000
     90     -13.7452      2.00000
     91     -13.6490      2.00000
     92     -13.6429      2.00000
     93     -13.6240      2.00000
     94     -13.5925      2.00000
     95     -13.5781      2.00000
     96     -13.5770      2.00000
     97     -13.5694      2.00000
     98     -13.5685      2.00000
     99     -13.5629      2.00000
    100     -13.5322      2.00000
    101     -13.5307      2.00000
    102     -13.5025      2.00000
    103     -13.4860      2.00000
    104     -13.4680      2.00000
    105     -13.0740      2.00000
    106     -12.9572      2.00000
    107     -12.7238      2.00000
    108     -12.6281      2.00000
    109     -12.5326      2.00000
    110     -12.4726      2.00000
    111     -12.3088      2.00000
    112     -12.2967      2.00000
    113     -12.2568      2.00000
    114     -12.2071      2.00000
    115     -12.1881      2.00000
    116     -11.9888      2.00000
    117     -11.9396      2.00000
    118     -11.9391      2.00000
    119     -11.7201      2.00000
    120     -11.6728      2.00000
    121     -11.5816      2.00000
    122     -11.2786      2.00000
    123     -11.2513      2.00000
    124     -11.2290      2.00000
    125     -11.2057      2.00000
    126     -11.1755      2.00000
    127     -11.1625      2.00000
    128     -11.1394      2.00000
    129     -11.1104      2.00000
    130     -11.1075      2.00000
    131     -11.0467      2.00000
    132     -11.0403      2.00000
    133     -10.9965      2.00000
    134     -10.9536      2.00000
    135     -10.7919      2.00000
    136     -10.7890      2.00000
    137     -10.5507      2.00000
    138     -10.4587      2.00000
    139     -10.4421      2.00000
    140     -10.3124      2.00000
    141     -10.1552      2.00000
    142     -10.0889      2.00000
    143     -10.0811      2.00000
    144      -9.9962      2.00000
    145      -9.9645      2.00000
    146      -9.9428      2.00000
    147      -9.3320      2.00000
    148      -9.3141      2.00000
    149      -9.3034      2.00000
    150      -9.3032      2.00000
    151      -9.0986      2.00000
    152      -9.0147      2.00000
    153      -8.9938      2.00000
    154      -8.9886      2.00000
    155      -8.8644      2.00000
    156      -8.8318      2.00000
    157      -8.8043      2.00000
    158      -8.7124      2.00000
    159      -8.6598      2.00000
    160      -8.6005      2.00000
    161      -8.5969      2.00000
    162      -8.5007      2.00000
    163      -8.4725      2.00000
    164      -8.4645      2.00000
    165      -8.4403      2.00000
    166      -8.3949      2.00000
    167      -8.3947      2.00000
    168      -8.2876      2.00000
    169      -8.2759      2.00000
    170      -8.2259      2.00000
    171      -8.2034      2.00000
    172      -8.1907      2.00000
    173      -8.1833      2.00000
    174      -8.1554      2.00000
    175      -8.1037      2.00000
    176      -8.0745      2.00000
    177      -8.0287      2.00000
    178      -8.0168      2.00000
    179      -7.9754      2.00000
    180      -7.7691      2.00000
    181      -7.7256      2.00000
    182      -7.7127      2.00000
    183      -7.6822      2.00000
    184      -7.6629      2.00000
    185      -7.5929      2.00000
    186      -7.5680      2.00000
    187      -7.4617      2.00000
    188      -7.4502      2.00000
    189      -7.4416      2.00000
    190      -7.4401      2.00000
    191      -7.3509      2.00000
    192      -7.3498      2.00000
    193      -7.3141      2.00000
    194      -7.2728      2.00000
    195      -7.2710      2.00000
    196      -7.1811      2.00000
    197      -7.1714      2.00000
    198      -7.1650      2.00000
    199      -7.1015      2.00000
    200      -6.8868      2.00000
    201      -6.8832      2.00000
    202      -6.8054      2.00000
    203      -6.7376      2.00000
    204      -6.5873      2.00000
    205      -6.5666      2.00000
    206      -6.5527      2.00000
    207      -6.5489      2.00000
    208      -6.5414      2.00000
    209      -6.5324      2.00000
    210      -6.3786      2.00000
    211      -6.3701      2.00000
    212      -6.3290      2.00000
    213      -6.3040      2.00000
    214      -6.2790      2.00000
    215      -6.2642      2.00000
    216      -6.2008      2.00000
    217      -6.1928      2.00000
    218      -6.1521      2.00000
    219      -6.1270      2.00000
    220      -6.1214      2.00000
    221      -6.0232      2.00000
    222      -5.8058      2.00000
    223      -5.7407      2.00000
    224      -5.7125      2.00000
    225      -5.6946      2.00000
    226      -5.5147      2.00000
    227      -5.5062      2.00000
    228      -5.4889      2.00000
    229      -5.3971      2.00000
    230      -5.3559      2.00000
    231      -5.3346      2.00000
    232      -5.3015      2.00000
    233      -5.3013      2.00000
    234      -5.2228      2.00000
    235      -5.2138      2.00000
    236      -4.9197      2.00000
    237      -4.8160      2.00000
    238      -4.8027      2.00000
    239      -4.7462      2.00000
    240      -4.6628      2.00000
    241      -4.6327      2.00000
    242      -4.6324      2.00000
    243      -4.5234      2.00000
    244      -4.5215      2.00000
    245      -4.4656      2.00000
    246      -4.4389      2.00000
    247      -4.4063      2.00000
    248      -4.3978      2.00000
    249      -4.2811      2.00000
    250      -4.2611      2.00000
    251      -4.2484      2.00000
    252      -4.1986      2.00000
    253      -4.1136      2.00000
    254      -4.0840      2.00000
    255      -4.0627      2.00000
    256      -4.0364      2.00000
    257      -4.0297      2.00000
    258      -4.0133      2.00000
    259      -3.9809      2.00000
    260      -3.9696      2.00000
    261      -3.9467      2.00000
    262      -3.9308      2.00000
    263      -3.8670      2.00000
    264      -3.8597      2.00000
    265      -3.8459      2.00000
    266      -3.8191      2.00000
    267      -3.8160      2.00000
    268      -3.6514      2.00000
    269      -2.5403      2.00000
    270      -2.5232      2.00000
    271      -2.3617      2.00000
    272      -2.3605      2.00000
    273      -2.2943      2.00000
    274      -2.2937      2.00000
    275      -2.1902      1.99995
    276      -2.1610      1.99883
    277      -2.1500      1.99668
    278      -2.1331      1.98601
    279      -2.1124      1.93889
    280      -2.0602      1.30771
    281      -2.0441      0.95264
    282      -1.6395      0.00000
    283      -0.9036      0.00000
    284      -0.5357      0.00000
    285      -0.1216      0.00000
    286      -0.0202      0.00000
    287       0.0635      0.00000
    288       0.2418      0.00000
    289       0.4587      0.00000
    290       0.5722      0.00000
    291       0.7568      0.00000
    292       0.8542      0.00000
    293       0.9044      0.00000
    294       1.3016      0.00000
    295       1.3831      0.00000
    296       1.4704      0.00000
    297       1.6301      0.00000
    298       1.6966      0.00000
    299       1.7051      0.00000
    300       1.7857      0.00000
    301       1.7978      0.00000
    302       1.8703      0.00000
    303       1.9394      0.00000
    304       1.9628      0.00000
    305       2.0606      0.00000
    306       2.1371      0.00000
    307       2.2171      0.00000
    308       2.2934      0.00000
    309       2.3217      0.00000
    310       2.3456      0.00000
    311       2.4175      0.00000
    312       2.4359      0.00000
    313       2.4826      0.00000
    314       2.6294      0.00000
    315       2.6580      0.00000
    316       2.6831      0.00000
    317       2.7272      0.00000
    318       2.7942      0.00000
    319       2.8134      0.00000
    320       2.8502      0.00000
    321       2.8637      0.00000
    322       2.9040      0.00000
    323       2.9622      0.00000
    324       2.9783      0.00000
    325       3.0537      0.00000
    326       3.0739      0.00000
    327       3.1034      0.00000
    328       3.1472      0.00000
    329       3.1920      0.00000
    330       3.1924      0.00000
    331       3.2008      0.00000
    332       3.2666      0.00000
    333       3.3036      0.00000
    334       3.3509      0.00000
    335       3.4210      0.00000
    336       3.4916      0.00000
    337       3.4916      0.00000
    338       3.5223      0.00000
    339       3.5402      0.00000
    340       3.5724      0.00000
    341       3.6762      0.00000
    342       3.6879      0.00000
    343       3.7074      0.00000
    344       3.7446      0.00000
    345       3.7509      0.00000
    346       3.8212      0.00000
    347       3.8272      0.00000
    348       3.8547      0.00000
    349       3.9516      0.00000
    350       4.0005      0.00000
    351       4.0184      0.00000
    352       4.0352      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9657      2.00000
      2     -31.8887      2.00000
      3     -31.2559      2.00000
      4     -31.2558      2.00000
      5     -30.1639      2.00000
      6     -30.0930      2.00000
      7     -30.0100      2.00000
      8     -30.0088      2.00000
      9     -28.7324      2.00000
     10     -28.7270      2.00000
     11     -28.6362      2.00000
     12     -28.6314      2.00000
     13     -26.8316      2.00000
     14     -26.1583      2.00000
     15     -26.1462      2.00000
     16     -25.9149      2.00000
     17     -25.9137      2.00000
     18     -25.4546      2.00000
     19     -25.2219      2.00000
     20     -25.1919      2.00000
     21     -25.0606      2.00000
     22     -25.0562      2.00000
     23     -24.7264      2.00000
     24     -24.7246      2.00000
     25     -24.6695      2.00000
     26     -24.6672      2.00000
     27     -24.6194      2.00000
     28     -24.6164      2.00000
     29     -24.6044      2.00000
     30     -24.5963      2.00000
     31     -24.5373      2.00000
     32     -24.5181      2.00000
     33     -24.5026      2.00000
     34     -24.4758      2.00000
     35     -24.4438      2.00000
     36     -24.4010      2.00000
     37     -24.3542      2.00000
     38     -24.3422      2.00000
     39     -24.2755      2.00000
     40     -24.2739      2.00000
     41     -23.6842      2.00000
     42     -23.6806      2.00000
     43     -23.5346      2.00000
     44     -23.2915      2.00000
     45     -23.2911      2.00000
     46     -23.1889      2.00000
     47     -23.1863      2.00000
     48     -22.4756      2.00000
     49     -22.0762      2.00000
     50     -22.0742      2.00000
     51     -20.7123      2.00000
     52     -20.7119      2.00000
     53     -20.4948      2.00000
     54     -20.4916      2.00000
     55     -20.4678      2.00000
     56     -20.4673      2.00000
     57     -20.4368      2.00000
     58     -20.4320      2.00000
     59     -20.2917      2.00000
     60     -20.2909      2.00000
     61     -20.2370      2.00000
     62     -20.2340      2.00000
     63     -18.4950      2.00000
     64     -18.3199      2.00000
     65     -17.4066      2.00000
     66     -16.9192      2.00000
     67     -16.8468      2.00000
     68     -16.0953      2.00000
     69     -15.9949      2.00000
     70     -15.9819      2.00000
     71     -15.5236      2.00000
     72     -15.4182      2.00000
     73     -15.4049      2.00000
     74     -15.3099      2.00000
     75     -15.3013      2.00000
     76     -15.1602      2.00000
     77     -14.8851      2.00000
     78     -14.8070      2.00000
     79     -14.8028      2.00000
     80     -14.7821      2.00000
     81     -14.7747      2.00000
     82     -14.7666      2.00000
     83     -14.7357      2.00000
     84     -14.5856      2.00000
     85     -14.5839      2.00000
     86     -14.4515      2.00000
     87     -14.3287      2.00000
     88     -14.1449      2.00000
     89     -14.0845      2.00000
     90     -13.7452      2.00000
     91     -13.6495      2.00000
     92     -13.6429      2.00000
     93     -13.6240      2.00000
     94     -13.5968      2.00000
     95     -13.5812      2.00000
     96     -13.5774      2.00000
     97     -13.5718      2.00000
     98     -13.5682      2.00000
     99     -13.5575      2.00000
    100     -13.5345      2.00000
    101     -13.5283      2.00000
    102     -13.5040      2.00000
    103     -13.4859      2.00000
    104     -13.4696      2.00000
    105     -13.0601      2.00000
    106     -12.9191      2.00000
    107     -12.7171      2.00000
    108     -12.6447      2.00000
    109     -12.5626      2.00000
    110     -12.4630      2.00000
    111     -12.3729      2.00000
    112     -12.3237      2.00000
    113     -12.2451      2.00000
    114     -12.1541      2.00000
    115     -12.1060      2.00000
    116     -12.0020      2.00000
    117     -11.9902      2.00000
    118     -11.9589      2.00000
    119     -11.7147      2.00000
    120     -11.6739      2.00000
    121     -11.5840      2.00000
    122     -11.2947      2.00000
    123     -11.2457      2.00000
    124     -11.2259      2.00000
    125     -11.2200      2.00000
    126     -11.1657      2.00000
    127     -11.1619      2.00000
    128     -11.1440      2.00000
    129     -11.0918      2.00000
    130     -11.0844      2.00000
    131     -11.0437      2.00000
    132     -11.0335      2.00000
    133     -10.9969      2.00000
    134     -10.9308      2.00000
    135     -10.8238      2.00000
    136     -10.8179      2.00000
    137     -10.5520      2.00000
    138     -10.4592      2.00000
    139     -10.4532      2.00000
    140     -10.3108      2.00000
    141     -10.1647      2.00000
    142     -10.0904      2.00000
    143     -10.0827      2.00000
    144      -9.9981      2.00000
    145      -9.9675      2.00000
    146      -9.9029      2.00000
    147      -9.3171      2.00000
    148      -9.3049      2.00000
    149      -9.2713      2.00000
    150      -9.2359      2.00000
    151      -9.0883      2.00000
    152      -9.0264      2.00000
    153      -9.0166      2.00000
    154      -9.0104      2.00000
    155      -8.9220      2.00000
    156      -8.8611      2.00000
    157      -8.7997      2.00000
    158      -8.7385      2.00000
    159      -8.6930      2.00000
    160      -8.5792      2.00000
    161      -8.5682      2.00000
    162      -8.5335      2.00000
    163      -8.4851      2.00000
    164      -8.4388      2.00000
    165      -8.4073      2.00000
    166      -8.3809      2.00000
    167      -8.3731      2.00000
    168      -8.3003      2.00000
    169      -8.2928      2.00000
    170      -8.2268      2.00000
    171      -8.2219      2.00000
    172      -8.1831      2.00000
    173      -8.1796      2.00000
    174      -8.1196      2.00000
    175      -8.1060      2.00000
    176      -8.0904      2.00000
    177      -8.0213      2.00000
    178      -8.0120      2.00000
    179      -7.9678      2.00000
    180      -7.7767      2.00000
    181      -7.7416      2.00000
    182      -7.6765      2.00000
    183      -7.6679      2.00000
    184      -7.6620      2.00000
    185      -7.5953      2.00000
    186      -7.5720      2.00000
    187      -7.4604      2.00000
    188      -7.4497      2.00000
    189      -7.4465      2.00000
    190      -7.4406      2.00000
    191      -7.3625      2.00000
    192      -7.3600      2.00000
    193      -7.3153      2.00000
    194      -7.2711      2.00000
    195      -7.2695      2.00000
    196      -7.1786      2.00000
    197      -7.1703      2.00000
    198      -7.1627      2.00000
    199      -7.1020      2.00000
    200      -6.8873      2.00000
    201      -6.8819      2.00000
    202      -6.8163      2.00000
    203      -6.7248      2.00000
    204      -6.6165      2.00000
    205      -6.5976      2.00000
    206      -6.5668      2.00000
    207      -6.5403      2.00000
    208      -6.5166      2.00000
    209      -6.4996      2.00000
    210      -6.4341      2.00000
    211      -6.3784      2.00000
    212      -6.3514      2.00000
    213      -6.3177      2.00000
    214      -6.2776      2.00000
    215      -6.2642      2.00000
    216      -6.2061      2.00000
    217      -6.1766      2.00000
    218      -6.1320      2.00000
    219      -6.1056      2.00000
    220      -6.1036      2.00000
    221      -6.0197      2.00000
    222      -5.8088      2.00000
    223      -5.7471      2.00000
    224      -5.7196      2.00000
    225      -5.7064      2.00000
    226      -5.5008      2.00000
    227      -5.4676      2.00000
    228      -5.4672      2.00000
    229      -5.4081      2.00000
    230      -5.3528      2.00000
    231      -5.3282      2.00000
    232      -5.3040      2.00000
    233      -5.2879      2.00000
    234      -5.2190      2.00000
    235      -5.2091      2.00000
    236      -4.9555      2.00000
    237      -4.8256      2.00000
    238      -4.8070      2.00000
    239      -4.7420      2.00000
    240      -4.6647      2.00000
    241      -4.6283      2.00000
    242      -4.6123      2.00000
    243      -4.5302      2.00000
    244      -4.5236      2.00000
    245      -4.4969      2.00000
    246      -4.4609      2.00000
    247      -4.4273      2.00000
    248      -4.4235      2.00000
    249      -4.3008      2.00000
    250      -4.2655      2.00000
    251      -4.2252      2.00000
    252      -4.1803      2.00000
    253      -4.1406      2.00000
    254      -4.0632      2.00000
    255      -4.0598      2.00000
    256      -4.0410      2.00000
    257      -4.0266      2.00000
    258      -4.0192      2.00000
    259      -3.9725      2.00000
    260      -3.9664      2.00000
    261      -3.9528      2.00000
    262      -3.9412      2.00000
    263      -3.8869      2.00000
    264      -3.8533      2.00000
    265      -3.8506      2.00000
    266      -3.8260      2.00000
    267      -3.8056      2.00000
    268      -3.6504      2.00000
    269      -2.5403      2.00000
    270      -2.5231      2.00000
    271      -2.3506      2.00000
    272      -2.3477      2.00000
    273      -2.2838      2.00000
    274      -2.2806      2.00000
    275      -2.1916      1.99996
    276      -2.1489      1.99635
    277      -2.1124      1.93894
    278      -2.0924      1.80926
    279      -2.0876      1.75909
    280      -2.0698      1.49662
    281      -2.0381      0.81905
    282      -1.3621      0.00000
    283      -1.1238      0.00000
    284      -0.6765      0.00000
    285      -0.5237      0.00000
    286      -0.3897      0.00000
    287       0.3031      0.00000
    288       0.4447      0.00000
    289       0.7184      0.00000
    290       0.8472      0.00000
    291       0.8606      0.00000
    292       0.8884      0.00000
    293       1.0819      0.00000
    294       1.2816      0.00000
    295       1.3211      0.00000
    296       1.3697      0.00000
    297       1.4641      0.00000
    298       1.5258      0.00000
    299       1.5741      0.00000
    300       1.7764      0.00000
    301       1.8572      0.00000
    302       2.0186      0.00000
    303       2.0299      0.00000
    304       2.0550      0.00000
    305       2.1771      0.00000
    306       2.2010      0.00000
    307       2.2638      0.00000
    308       2.2694      0.00000
    309       2.3190      0.00000
    310       2.4431      0.00000
    311       2.4665      0.00000
    312       2.5352      0.00000
    313       2.6038      0.00000
    314       2.6280      0.00000
    315       2.6567      0.00000
    316       2.6874      0.00000
    317       2.7235      0.00000
    318       2.7369      0.00000
    319       2.7971      0.00000
    320       2.8254      0.00000
    321       2.8756      0.00000
    322       2.9035      0.00000
    323       2.9724      0.00000
    324       2.9804      0.00000
    325       3.0159      0.00000
    326       3.0228      0.00000
    327       3.0355      0.00000
    328       3.0826      0.00000
    329       3.1789      0.00000
    330       3.1916      0.00000
    331       3.2285      0.00000
    332       3.2460      0.00000
    333       3.2908      0.00000
    334       3.3251      0.00000
    335       3.3473      0.00000
    336       3.4283      0.00000
    337       3.4658      0.00000
    338       3.4894      0.00000
    339       3.4997      0.00000
    340       3.5606      0.00000
    341       3.6457      0.00000
    342       3.6568      0.00000
    343       3.6943      0.00000
    344       3.7076      0.00000
    345       3.7107      0.00000
    346       3.7897      0.00000
    347       3.8264      0.00000
    348       3.8515      0.00000
    349       3.9102      0.00000
    350       3.9488      0.00000
    351       3.9773      0.00000
    352       3.9962      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.302   0.000  -0.003   0.002   0.000  -0.003   0.002
 -0.302  -1.860   0.000  -0.003   0.003   0.000  -0.003   0.003
  0.000   0.000 -17.272  -0.000  -0.000 -17.007  -0.000  -0.000
 -0.003  -0.003  -0.000 -17.285  -0.004  -0.000 -17.020  -0.004
  0.002   0.003  -0.000  -0.004 -17.289  -0.000  -0.004 -17.024
  0.000   0.000 -17.007  -0.000  -0.000 -16.739  -0.000  -0.000
 -0.003  -0.003  -0.000 -17.020  -0.004  -0.000 -16.751  -0.004
  0.002   0.003  -0.000  -0.004 -17.024  -0.000  -0.004 -16.755
 -0.000  -0.000   0.003   0.000   0.000   0.003   0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.002  -0.000  -0.000  -0.004  -0.002  -0.000  -0.004  -0.002
 -0.003  -0.001   0.000   0.003  -0.003   0.000   0.003  -0.003
 -0.007  -0.002  -0.000   0.000   0.003  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.050   0.051   0.000   0.051  -0.051   0.000   0.000   0.001   0.002   0.005
 -0.006   0.200   0.000   0.046  -0.123   0.000  -0.019   0.094   0.000   0.000  -0.006  -0.013  -0.015
  0.000   0.000   3.907   0.000   0.000  -1.799   0.000   0.000  -0.056   0.049   0.000   0.000   0.000
 -0.050   0.046   0.000   2.902  -0.441   0.000  -0.947   0.388   0.000   0.000   0.012  -0.012  -0.038
  0.051  -0.123   0.000  -0.441   2.630   0.000   0.389  -0.720   0.000   0.000   0.024  -0.022   0.007
  0.000   0.000  -1.799   0.000   0.000   1.707   0.000   0.000   0.045  -0.038   0.000   0.000   0.000
  0.051  -0.019   0.000  -0.947   0.389   0.000   1.002  -0.338   0.000   0.000  -0.003   0.007   0.033
 -0.051   0.094   0.000   0.388  -0.720   0.000  -0.338   0.818   0.000   0.000  -0.018   0.024  -0.011
  0.000   0.000  -0.056   0.000   0.000   0.045   0.000   0.000   0.007  -0.003   0.000   0.000   0.000
  0.000   0.000   0.049   0.000   0.000  -0.038   0.000   0.000  -0.003   0.010   0.000   0.000   0.000
  0.001  -0.006   0.000   0.012   0.024   0.000  -0.003  -0.018   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.013   0.000  -0.012  -0.022   0.000   0.007   0.024   0.000   0.000  -0.001   0.004   0.001
  0.005  -0.015   0.000  -0.038   0.007   0.000   0.033  -0.011   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195387
  Edisp (eV):   -8.57360

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   95766.61156 94235.34813************    -0.00000    -0.00000    80.66373
  Hartree104824.84715103880.35227-92630.56121     0.00000    -0.00000   168.25951
  E(xc)   -2501.95845 -2505.06585 -2504.24563     0.00000     0.00000     0.94496
  Local  ************************191040.07295     0.00000     0.00000  -241.94002
  n-local  -663.20059  -674.54142  -675.93677     0.00000    -0.00000   -11.29373
  augment   148.06949   160.53963   161.76682     0.00000     0.00000    -1.43106
  Kinetic 10101.04719 10305.56196 10285.22675    -0.00000     0.00000     5.08327
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.70734    -9.05231    -7.16809    -0.00000     0.00000     0.09888
  -------------------------------------------------------------------------------------
  Total       6.74031     8.55773    -1.57118     0.00000     0.00000     0.38555
  in kB       2.93098     3.72127    -0.68322     0.00000     0.00000     0.16765
  external pressure =        1.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.133E+03 0.170E-12 0.862E+03   -.132E+03 -.231E-13 -.863E+03   -.127E+01 0.000E+00 0.115E+01   -.173E+00 0.179E-13 0.968E-01
   -.138E+03 0.651E-12 -.538E+02   0.138E+03 -.655E-14 0.500E+02   0.502E+00 0.000E+00 0.367E+01   -.165E-01 -.100E-11 0.720E-01
   0.687E+02 -.795E+02 0.140E+03   -.687E+02 0.791E+02 -.143E+03   -.406E-01 0.362E+00 0.333E+01   -.324E-01 0.356E-01 -.278E-01
   0.687E+02 0.795E+02 0.140E+03   -.687E+02 -.791E+02 -.143E+03   -.406E-01 -.362E+00 0.333E+01   -.324E-01 -.356E-01 -.278E-01
   -.989E+02 -.178E-11 0.117E+02   0.999E+02 -.111E-13 -.141E+02   -.958E+00 0.000E+00 0.243E+01   0.311E-01 0.915E-12 0.316E-01
   0.113E+03 -.130E-11 0.875E+03   -.112E+03 0.755E-14 -.878E+03   -.124E+01 0.000E+00 0.275E+01   0.144E+00 -.621E-12 -.191E+00
   -.585E+02 -.938E+02 0.793E+03   0.588E+02 0.936E+02 -.796E+03   -.498E+00 0.186E+00 0.331E+01   0.240E+00 -.915E-01 0.391E-01
   -.585E+02 0.938E+02 0.793E+03   0.588E+02 -.936E+02 -.796E+03   -.498E+00 -.186E+00 0.331E+01   0.240E+00 0.915E-01 0.391E-01
   0.556E+01 0.679E+01 0.877E+02   -.571E+01 -.658E+01 -.894E+02   0.208E+00 -.127E+00 0.132E+01   -.414E-02 0.145E-01 0.391E-01
   0.556E+01 -.679E+01 0.877E+02   -.571E+01 0.658E+01 -.894E+02   0.208E+00 0.127E+00 0.132E+01   -.414E-02 -.145E-01 0.391E-01
   0.827E+01 0.167E+02 -.225E+03   -.831E+01 -.159E+02 0.224E+03   0.100E+00 -.628E+00 0.102E+01   0.415E-02 -.626E-02 0.163E-01
   0.827E+01 -.167E+02 -.225E+03   -.831E+01 0.159E+02 0.224E+03   0.100E+00 0.628E+00 0.102E+01   0.415E-02 0.626E-02 0.163E-01
   0.188E+02 -.325E-12 -.221E+03   -.187E+02 0.109E-13 0.221E+03   -.173E+00 0.000E+00 0.475E+00   -.196E-02 0.253E-12 0.576E-02
   0.304E+02 -.511E-12 -.279E+03   -.305E+02 0.533E-14 0.277E+03   0.230E+00 0.000E+00 0.155E+01   -.629E-02 -.991E-13 0.197E-01
   -.843E+00 -.223E+02 -.187E+03   0.422E+00 0.211E+02 0.187E+03   0.491E+00 0.122E+01 -.613E+00   -.373E-02 0.307E-03 0.717E-02
   -.843E+00 0.223E+02 -.187E+03   0.422E+00 -.211E+02 0.187E+03   0.491E+00 -.122E+01 -.613E+00   -.373E-02 -.307E-03 0.717E-02
   0.236E+02 0.502E+01 -.361E+03   -.201E+02 -.589E+01 0.353E+03   -.337E+01 0.627E+00 0.735E+01   -.644E-02 0.997E-02 0.381E-01
   0.236E+02 -.502E+01 -.361E+03   -.201E+02 0.589E+01 0.353E+03   -.337E+01 -.627E+00 0.735E+01   -.644E-02 -.997E-02 0.381E-01
   0.205E+02 -.811E+01 -.399E+03   -.175E+02 0.958E+01 0.394E+03   -.306E+01 -.114E+01 0.506E+01   -.169E-02 -.383E-02 0.401E-01
   0.205E+02 0.811E+01 -.399E+03   -.175E+02 -.958E+01 0.394E+03   -.306E+01 0.114E+01 0.506E+01   -.169E-02 0.383E-02 0.401E-01
   0.123E+02 0.402E+00 0.757E+03   -.120E+02 -.114E+01 -.762E+03   -.131E+00 0.662E+00 0.430E+01   -.454E-01 0.802E-02 0.108E+00
   0.123E+02 -.402E+00 0.757E+03   -.120E+02 0.114E+01 -.762E+03   -.131E+00 -.662E+00 0.430E+01   -.454E-01 -.802E-02 0.108E+00
   -.263E+01 0.283E+02 0.722E+03   0.111E+01 -.282E+02 -.725E+03   0.152E+01 -.813E-01 0.302E+01   -.271E-01 -.111E+00 -.196E+00
   -.263E+01 -.283E+02 0.722E+03   0.111E+01 0.282E+02 -.725E+03   0.152E+01 0.813E-01 0.302E+01   -.271E-01 0.111E+00 -.196E+00
   0.103E+03 0.569E-12 0.233E+02   -.102E+03 -.510E-14 -.237E+02   -.337E+00 0.000E+00 0.112E+00   0.385E-01 -.484E-12 0.764E-01
   -.605E+02 -.281E-11 -.660E+03   0.609E+02 -.164E-13 0.660E+03   -.368E+00 0.000E+00 0.197E+00   0.887E-02 -.114E-11 0.861E-01
   -.513E+02 -.966E+02 -.198E+03   0.515E+02 0.965E+02 0.197E+03   -.301E+00 0.107E+00 0.980E+00   0.251E-01 0.131E-01 0.270E-01
   -.513E+02 0.966E+02 -.198E+03   0.515E+02 -.965E+02 0.197E+03   -.301E+00 -.107E+00 0.980E+00   0.251E-01 -.131E-01 0.270E-01
   0.221E+02 -.866E-12 0.257E+03   -.202E+02 0.364E-13 -.260E+03   -.215E+01 0.000E+00 0.362E+01   -.377E-01 -.158E-12 -.622E-02
   0.309E+02 -.981E-12 0.667E+03   -.314E+02 0.178E-13 -.668E+03   0.425E+00 0.000E+00 0.781E+00   0.242E-01 -.342E-12 -.632E-02
   -.728E+01 -.719E+02 0.381E+03   0.683E+01 0.720E+02 -.382E+03   0.486E+00 -.148E+00 0.100E+01   -.529E-01 -.326E-01 0.321E-01
   -.728E+01 0.719E+02 0.381E+03   0.683E+01 -.720E+02 -.382E+03   0.486E+00 0.148E+00 0.100E+01   -.529E-01 0.326E-01 0.321E-01
   -.301E+02 -.218E+03 -.758E+03   0.303E+02 0.248E+03 0.786E+03   -.216E+00 -.299E+02 -.275E+02   -.184E-01 -.789E-02 0.523E-01
   -.301E+02 0.218E+03 -.758E+03   0.303E+02 -.248E+03 0.786E+03   -.216E+00 0.299E+02 -.275E+02   -.184E-01 0.789E-02 0.523E-01
   -.367E+02 0.257E+03 -.628E+03   0.368E+02 -.292E+03 0.646E+03   -.193E+00 0.349E+02 -.180E+02   0.104E-01 -.838E-02 0.544E-01
   -.367E+02 -.257E+03 -.628E+03   0.368E+02 0.292E+03 0.646E+03   -.193E+00 -.349E+02 -.180E+02   0.104E-01 0.838E-02 0.544E-01
   0.261E+03 -.415E+02 -.305E+03   -.299E+03 0.500E+02 0.291E+03   0.389E+02 -.861E+01 0.137E+02   -.253E-01 0.743E-02 0.343E-01
   0.261E+03 0.415E+02 -.305E+03   -.299E+03 -.500E+02 0.291E+03   0.389E+02 0.861E+01 0.137E+02   -.253E-01 -.743E-02 0.343E-01
   -.538E+02 -.176E+03 -.648E+03   0.687E+02 0.199E+03 0.667E+03   -.152E+02 -.228E+02 -.186E+02   0.144E-03 0.539E-02 0.348E-01
   -.538E+02 0.176E+03 -.648E+03   0.687E+02 -.199E+03 0.667E+03   -.152E+02 0.228E+02 -.186E+02   0.144E-03 -.539E-02 0.348E-01
   -.460E+02 0.188E+03 -.623E+03   0.598E+02 -.220E+03 0.638E+03   -.138E+02 0.321E+02 -.146E+02   -.341E-01 -.154E-01 0.779E-01
   -.460E+02 -.188E+03 -.623E+03   0.598E+02 0.220E+03 0.638E+03   -.138E+02 -.321E+02 -.146E+02   -.341E-01 0.154E-01 0.779E-01
   0.258E+03 0.166E+02 -.342E+03   -.298E+03 -.208E+02 0.329E+03   0.393E+02 0.413E+01 0.137E+02   0.740E-02 0.893E-04 0.580E-01
   0.258E+03 -.166E+02 -.342E+03   -.298E+03 0.208E+02 0.329E+03   0.393E+02 -.413E+01 0.137E+02   0.740E-02 -.893E-04 0.580E-01
   -.126E+03 -.261E+02 0.823E+02   0.152E+03 0.276E+02 -.130E+03   -.264E+02 -.139E+01 0.478E+02   0.191E-02 0.172E-01 0.323E-01
   -.126E+03 0.261E+02 0.823E+02   0.152E+03 -.276E+02 -.130E+03   -.264E+02 0.139E+01 0.478E+02   0.191E-02 -.172E-01 0.323E-01
   -.130E+03 -.230E+02 0.571E+02   0.155E+03 0.276E+02 -.103E+03   -.255E+02 -.470E+01 0.459E+02   0.595E-03 0.207E-01 0.562E-01
   -.130E+03 0.230E+02 0.571E+02   0.155E+03 -.276E+02 -.103E+03   -.255E+02 0.470E+01 0.459E+02   0.595E-03 -.207E-01 0.562E-01
   0.876E+02 -.662E-12 -.582E+03   -.662E+02 0.145E-13 0.602E+03   -.215E+02 0.000E+00 -.199E+02   0.249E-01 -.741E-12 0.881E-01
   0.945E+01 0.935E+02 -.404E+01   -.108E+02 -.543E+02 0.368E+01   0.132E+01 -.395E+02 0.161E+00   -.130E-01 0.225E-01 0.430E-01
   0.945E+01 -.935E+02 -.404E+01   -.108E+02 0.543E+02 0.368E+01   0.132E+01 0.395E+02 0.161E+00   -.130E-01 -.225E-01 0.430E-01
   -.945E+02 -.431E+02 -.801E+03   0.111E+03 0.266E+02 0.831E+03   -.168E+02 0.164E+02 -.301E+02   -.210E-01 -.145E-01 0.336E-01
   -.945E+02 0.431E+02 -.801E+03   0.111E+03 -.266E+02 0.831E+03   -.168E+02 -.164E+02 -.301E+02   -.210E-01 0.145E-01 0.336E-01
   -.104E+03 0.649E+00 -.688E+03   0.112E+03 0.299E+02 0.695E+03   -.788E+01 -.310E+02 -.685E+01   -.171E-01 -.228E-01 0.416E-01
   -.104E+03 -.649E+00 -.688E+03   0.112E+03 -.299E+02 0.695E+03   -.788E+01 0.310E+02 -.685E+01   -.171E-01 0.228E-01 0.416E-01
   0.124E+02 0.543E+02 0.996E+02   -.330E+02 -.389E+02 -.127E+03   0.205E+02 -.156E+02 0.278E+02   0.524E-01 0.112E-01 0.395E-01
   0.124E+02 -.543E+02 0.996E+02   -.330E+02 0.389E+02 -.127E+03   0.205E+02 0.156E+02 0.278E+02   0.524E-01 -.112E-01 0.395E-01
   0.158E+01 0.163E-11 0.577E+03   -.240E+02 -.730E-14 -.616E+03   0.222E+02 0.000E+00 0.398E+02   0.881E-01 0.272E-12 0.257E-01
   0.257E+02 -.259E+03 0.921E+03   -.331E+02 0.302E+03 -.943E+03   0.730E+01 -.429E+02 0.214E+02   0.290E-01 -.171E+00 -.649E-02
   0.257E+02 0.259E+03 0.921E+03   -.331E+02 -.302E+03 -.943E+03   0.730E+01 0.429E+02 0.214E+02   0.290E-01 0.171E+00 -.649E-02
   0.112E+02 0.331E+03 0.740E+03   -.165E+02 -.378E+03 -.737E+03   0.527E+01 0.465E+02 -.296E+01   -.190E-01 -.204E+00 0.536E-01
   0.112E+02 -.331E+03 0.740E+03   -.165E+02 0.378E+03 -.737E+03   0.527E+01 -.465E+02 -.296E+01   -.190E-01 0.204E+00 0.536E-01
   -.239E+03 -.629E+02 0.980E+03   0.280E+03 0.715E+02 -.101E+04   -.407E+02 -.853E+01 0.262E+02   0.168E+00 -.250E-01 -.774E-01
   -.239E+03 0.629E+02 0.980E+03   0.280E+03 -.715E+02 -.101E+04   -.407E+02 0.853E+01 0.262E+02   0.168E+00 0.250E-01 -.774E-01
   0.235E+03 -.990E+02 0.967E+03   -.272E+03 0.117E+03 -.994E+03   0.376E+02 -.179E+02 0.276E+02   -.202E+00 -.261E-01 -.760E-01
   0.235E+03 0.990E+02 0.967E+03   -.272E+03 -.117E+03 -.994E+03   0.376E+02 0.179E+02 0.276E+02   -.202E+00 0.261E-01 -.760E-01
   0.426E+02 0.216E+03 0.101E+04   -.511E+02 -.250E+03 -.104E+04   0.846E+01 0.345E+02 0.337E+02   0.154E-01 0.167E-01 0.593E-02
   0.426E+02 -.216E+03 0.101E+04   -.511E+02 0.250E+03 -.104E+04   0.846E+01 -.345E+02 0.337E+02   0.154E-01 -.167E-01 0.593E-02
   -.229E+03 0.846E+02 0.682E+03   0.268E+03 -.867E+02 -.684E+03   -.393E+02 0.226E+01 0.198E+01   -.213E+00 -.136E+00 -.553E-01
   -.229E+03 -.846E+02 0.682E+03   0.268E+03 0.867E+02 -.684E+03   -.393E+02 -.226E+01 0.198E+01   -.213E+00 0.136E+00 -.553E-01
   -.633E+00 -.180E+03 0.284E+03   0.387E+01 0.202E+03 -.256E+03   -.332E+01 -.221E+02 -.282E+02   -.948E-02 0.415E-01 0.197E+00
   -.633E+00 0.180E+03 0.284E+03   0.387E+01 -.202E+03 -.256E+03   -.332E+01 0.221E+02 -.282E+02   -.948E-02 -.415E-01 0.197E+00
   0.156E+03 0.966E+02 0.304E+03   -.179E+03 -.103E+03 -.272E+03   0.226E+02 0.627E+01 -.319E+02   0.798E-01 -.527E-01 -.182E+00
   0.156E+03 -.966E+02 0.304E+03   -.179E+03 0.103E+03 -.272E+03   0.226E+02 -.627E+01 -.319E+02   0.798E-01 0.527E-01 -.182E+00
   0.909E+01 0.363E-11 -.868E+03   -.384E+02 0.135E-13 0.846E+03   0.292E+02 0.000E+00 0.219E+02   -.465E-01 -.280E-14 0.451E-01
   0.416E+02 0.410E-12 -.794E+03   -.138E+02 -.338E-14 0.802E+03   -.278E+02 0.000E+00 -.799E+01   0.157E-01 0.395E-12 0.536E-01
   -.266E+02 0.228E-11 -.849E+03   -.191E+01 0.233E-14 0.824E+03   0.284E+02 0.000E+00 0.249E+02   -.239E-01 0.574E-12 0.200E-01
   -.327E+02 0.633E+02 0.360E+03   0.148E+02 -.332E+02 -.369E+03   0.178E+02 -.300E+02 0.873E+01   0.632E-01 -.637E-01 0.329E-01
   -.327E+02 -.633E+02 0.360E+03   0.148E+02 0.332E+02 -.369E+03   0.178E+02 0.300E+02 0.873E+01   0.632E-01 0.637E-01 0.329E-01
   0.857E+01 0.125E+02 -.831E+03   0.945E+01 -.342E+02 0.811E+03   -.180E+02 0.218E+02 0.207E+02   -.183E-02 -.122E-01 -.867E-02
   0.857E+01 -.125E+02 -.831E+03   0.945E+01 0.342E+02 0.811E+03   -.180E+02 -.218E+02 0.207E+02   -.183E-02 0.122E-01 -.867E-02
   0.156E+02 -.163E+02 -.831E+03   -.563E+01 0.447E+02 0.817E+03   -.100E+02 -.283E+02 0.140E+02   0.436E-01 -.528E-01 0.469E-01
   0.156E+02 0.163E+02 -.831E+03   -.563E+01 -.447E+02 0.817E+03   -.100E+02 0.283E+02 0.140E+02   0.436E-01 0.528E-01 0.469E-01
   -.174E+02 0.667E+02 0.317E+03   0.114E+02 -.438E+02 -.294E+03   0.584E+01 -.229E+02 -.225E+02   -.815E-01 -.839E-01 0.222E-01
   -.174E+02 -.667E+02 0.317E+03   0.114E+02 0.438E+02 -.294E+03   0.584E+01 0.229E+02 -.225E+02   -.815E-01 0.839E-01 0.222E-01
   0.457E+02 -.425E-12 -.287E+03   -.241E+02 0.255E-13 0.257E+03   -.215E+02 0.000E+00 0.296E+02   -.178E-01 0.493E-12 0.629E-01
   0.169E+02 0.646E-13 0.339E+01   -.161E+02 0.398E-14 -.105E+02   -.814E+00 0.000E+00 0.684E+01   0.223E-02 -.123E-12 0.143E-01
   0.779E+02 -.393E-12 -.102E+03   -.854E+02 0.666E-15 0.104E+03   0.752E+01 0.000E+00 -.129E+01   0.596E-02 -.153E-12 0.124E-01
   0.401E+02 0.487E+02 0.354E+02   -.449E+02 -.517E+02 -.382E+02   0.491E+01 0.301E+01 0.275E+01   -.877E-02 0.261E-02 0.684E-02
   0.401E+02 -.487E+02 0.354E+02   -.449E+02 0.517E+02 -.382E+02   0.491E+01 -.301E+01 0.275E+01   -.877E-02 -.261E-02 0.684E-02
   -.390E+02 0.803E+02 -.508E+02   0.438E+02 -.859E+02 0.546E+02   -.485E+01 0.555E+01 -.384E+01   -.145E-02 0.816E-03 0.104E-01
   -.390E+02 -.803E+02 -.508E+02   0.438E+02 0.859E+02 0.546E+02   -.485E+01 -.555E+01 -.384E+01   -.145E-02 -.816E-03 0.104E-01
   -.458E+02 -.331E+02 -.530E+02   0.493E+02 0.344E+02 0.481E+02   -.349E+01 -.139E+01 0.500E+01   0.102E-02 0.405E-04 0.320E-02
   -.458E+02 0.331E+02 -.530E+02   0.493E+02 -.344E+02 0.481E+02   -.349E+01 0.139E+01 0.500E+01   0.102E-02 -.405E-04 0.320E-02
   0.321E+02 -.461E+02 -.118E+03   -.389E+02 0.505E+02 0.116E+03   0.658E+01 -.433E+01 0.114E+01   0.152E-02 -.207E-02 0.441E-02
   0.321E+02 0.461E+02 -.118E+03   -.389E+02 -.505E+02 0.116E+03   0.658E+01 0.433E+01 0.114E+01   0.152E-02 0.207E-02 0.441E-02
   -.622E+02 0.484E+02 -.886E+02   0.673E+02 -.530E+02 0.874E+02   -.525E+01 0.494E+01 0.122E+01   -.184E-03 -.269E-02 0.762E-02
   -.622E+02 -.484E+02 -.886E+02   0.673E+02 0.530E+02 0.874E+02   -.525E+01 -.494E+01 0.122E+01   -.184E-03 0.269E-02 0.762E-02
   0.339E+02 0.404E+02 -.127E+03   -.405E+02 -.446E+02 0.127E+03   0.662E+01 0.422E+01 -.472E+00   -.245E-02 -.198E-02 0.647E-02
   0.339E+02 -.404E+02 -.127E+03   -.405E+02 0.446E+02 0.127E+03   0.662E+01 -.422E+01 -.472E+00   -.245E-02 0.198E-02 0.647E-02
   -.642E+00 0.801E+02 0.778E+01   0.178E+01 -.876E+02 -.707E+01   -.105E+01 0.760E+01 -.651E+00   0.609E-02 0.112E-02 0.103E-01
   -.642E+00 -.801E+02 0.778E+01   0.178E+01 0.876E+02 -.707E+01   -.105E+01 -.760E+01 -.651E+00   0.609E-02 -.112E-02 0.103E-01
   -.385E+02 -.311E+02 -.491E+02   0.427E+02 0.347E+02 0.549E+02   -.439E+01 -.373E+01 -.593E+01   0.671E-02 0.253E-02 0.780E-02
   -.385E+02 0.311E+02 -.491E+02   0.427E+02 -.347E+02 0.549E+02   -.439E+01 0.373E+01 -.593E+01   0.671E-02 -.253E-02 0.780E-02
   0.317E+02 0.301E-13 -.561E+01   -.349E+02 -.684E-14 0.128E+02   0.335E+01 0.000E+00 -.725E+01   0.967E-02 0.124E-13 0.879E-02
   -.784E+02 -.503E-12 0.822E+02   0.865E+02 0.312E-14 -.812E+02   -.813E+01 0.000E+00 -.837E+00   0.341E-02 0.218E-13 0.320E-02
   -.199E+01 0.418E-12 -.227E+03   0.204E+01 0.184E-14 0.235E+03   0.520E-01 0.000E+00 -.838E+01   -.672E-02 -.279E-13 -.577E-03
   -.764E+02 -.308E-12 -.113E+03   0.836E+02 0.432E-14 0.111E+03   -.715E+01 0.000E+00 0.286E+01   -.332E-02 -.350E-13 0.585E-02
   -.985E+00 -.965E-13 -.151E+03   0.290E+01 -.214E-14 0.159E+03   -.200E+01 0.000E+00 -.802E+01   -.130E-02 0.934E-13 0.183E-02
   0.290E+01 0.188E-12 -.222E+03   -.399E+01 0.314E-14 0.230E+03   0.978E+00 0.000E+00 -.834E+01   0.122E-02 0.720E-13 -.218E-02
   0.961E+02 -.487E-13 -.128E+03   -.104E+03 -.229E-14 0.128E+03   0.820E+01 0.000E+00 0.274E-01   0.177E-02 0.498E-13 -.148E-02
   -.939E+02 -.110E-12 -.125E+03   0.102E+03 -.257E-14 0.123E+03   -.829E+01 0.000E+00 0.177E+01   0.471E-03 0.884E-13 0.104E-02
   -.664E+02 0.250E+02 -.108E+02   0.729E+02 -.263E+02 0.163E+02   -.642E+01 0.123E+01 -.544E+01   0.112E-01 -.725E-02 0.367E-02
   -.664E+02 -.250E+02 -.108E+02   0.729E+02 0.263E+02 0.163E+02   -.642E+01 -.123E+01 -.544E+01   0.112E-01 0.725E-02 0.367E-02
   0.288E+01 0.727E+02 0.119E+03   -.397E+01 -.795E+02 -.123E+03   0.104E+01 0.660E+01 0.420E+01   0.109E-01 -.142E-01 0.262E-02
   0.288E+01 -.727E+02 0.119E+03   -.397E+01 0.795E+02 -.123E+03   0.104E+01 -.660E+01 0.420E+01   0.109E-01 0.142E-01 0.262E-02
   0.665E+02 0.154E+02 -.194E+03   -.725E+02 -.173E+02 0.199E+03   0.627E+01 0.202E+01 -.498E+01   -.265E-02 -.341E-02 -.204E-04
   0.665E+02 -.154E+02 -.194E+03   -.725E+02 0.173E+02 0.199E+03   0.627E+01 -.202E+01 -.498E+01   -.265E-02 0.341E-02 -.204E-04
   -.168E+02 -.588E+02 -.157E+03   0.193E+02 0.662E+02 0.158E+03   -.263E+01 -.722E+01 -.128E+01   0.485E-03 0.730E-03 -.240E-02
   -.168E+02 0.588E+02 -.157E+03   0.193E+02 -.662E+02 0.158E+03   -.263E+01 0.722E+01 -.128E+01   0.485E-03 -.730E-03 -.240E-02
   0.733E+02 0.249E+02 -.174E+03   -.806E+02 -.271E+02 0.177E+03   0.710E+01 0.227E+01 -.344E+01   0.879E-02 -.424E-02 0.261E-02
   0.733E+02 -.249E+02 -.174E+03   -.806E+02 0.271E+02 0.177E+03   0.710E+01 -.227E+01 -.344E+01   0.879E-02 0.424E-02 0.261E-02
   -.462E+02 0.566E+02 -.163E+03   0.511E+02 -.619E+02 0.165E+03   -.472E+01 0.524E+01 -.191E+01   0.102E-02 -.369E-02 0.315E-02
   -.462E+02 -.566E+02 -.163E+03   0.511E+02 0.619E+02 0.165E+03   -.472E+01 -.524E+01 -.191E+01   0.102E-02 0.369E-02 0.315E-02
   -.313E+02 0.893E+02 0.804E+02   0.348E+02 -.968E+02 -.815E+02   -.340E+01 0.745E+01 0.114E+01   -.106E-01 -.968E-02 0.139E-02
   -.313E+02 -.893E+02 0.804E+02   0.348E+02 0.968E+02 -.815E+02   -.340E+01 -.745E+01 0.114E+01   -.106E-01 0.968E-02 0.139E-02
   0.809E+01 0.859E+01 0.109E+03   -.103E+02 -.816E+01 -.112E+03   0.233E+01 -.533E+00 0.354E+01   -.330E-01 -.156E-01 -.852E-02
   0.809E+01 -.859E+01 0.109E+03   -.103E+02 0.816E+01 -.112E+03   0.233E+01 0.533E+00 0.354E+01   -.330E-01 0.156E-01 -.852E-02
   0.179E+02 0.814E-13 -.151E+02   -.197E+02 -.244E-14 0.181E+02   0.210E+01 0.000E+00 -.314E+01   -.323E-02 0.281E-13 0.163E-02
   0.754E+02 -.241E-12 -.395E+02   -.831E+02 0.297E-14 0.384E+02   0.780E+01 0.000E+00 0.117E+01   0.775E-03 0.451E-13 0.413E-02
 -----------------------------------------------------------------------------------------------
   0.294E+02 0.166E-10 -.329E+03   -.568E-13 0.251E-12 -.305E-11   -.293E+02 0.000E+00 0.327E+03   -.137E+00 0.785E-11 0.192E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.46973      8.02780      1.40683         0.059201      0.000000     -0.187644
      4.93207      8.02780      5.53569         0.070494      0.000000      0.094191
      5.33109     12.97048      4.30872         0.015284     -0.030717     -0.031989
      5.33109      3.08512      4.30872         0.015284      0.030717     -0.031989
      0.57911      0.00000      5.30615        -0.037670      0.000000      0.071453
      3.34925      0.00000      1.39862        -0.017341      0.000000     -0.254021
      2.71643      5.37158      1.86735        -0.062113     -0.150705     -0.152814
      2.71643     10.68402      1.86735        -0.062113      0.150705     -0.152814
      9.11127     11.77215      3.24373         0.061487      0.141381     -0.221222
      9.11127      4.28345      3.24373         0.061487     -0.141381     -0.221222
      1.05743     11.70457      8.56837         0.072295      0.086237      0.128762
      1.05743      4.35103      8.56837         0.072295     -0.086237      0.128762
      8.11276      0.00000      8.85615        -0.164249      0.000000      0.415232
      3.16489      8.02780      9.05107         0.093862      0.000000      0.299296
      5.96308     12.40523      8.27301         0.071199      0.024806      0.022777
      5.96308      3.65037      8.27301         0.071199     -0.024806      0.022777
      8.51909     13.36791      7.11428         0.234910     -0.188254     -0.279048
      8.51909      2.68769      7.11428         0.234910      0.188254     -0.279048
      3.69500     10.82289      7.40772        -0.078023      0.246388      0.114874
      3.69500      5.23271      7.40772        -0.078023     -0.246388      0.114874
      9.24110      5.25822      0.62306         0.148914     -0.060589     -0.398261
      9.24110     10.79738      0.62306         0.148914      0.060589     -0.398261
      4.77425      2.95902      0.86947        -0.021772     -0.080215      0.084556
      4.77425     13.09658      0.86947        -0.021772      0.080215      0.084556
      1.87890      8.02780      5.25426        -0.138985      0.000000     -0.178550
      7.97707      8.02780      8.61532         0.013423      0.000000      0.066597
      2.84435     14.10339      6.26796        -0.021815     -0.026199      0.093749
      2.84435      1.95221      6.26796        -0.021815      0.026199      0.093749
      6.78759      0.00000      4.34903        -0.218525      0.000000      0.290028
      0.39001      0.00000      2.45117        -0.115075      0.000000     -0.147879
      5.66424      6.17875      3.38392        -0.029905     -0.126929     -0.074320
      5.66424      9.87685      3.38392        -0.029905      0.126929     -0.074320
      4.06996     11.92531      8.37697        -0.103032     -0.152342      0.182466
      4.06996      4.13029      8.37697        -0.103032      0.152342      0.182466
      8.85761     12.12004      7.89852        -0.108279     -0.012235      0.088868
      8.85761      3.93556      7.89852        -0.108279      0.012235      0.088868
      7.02182     13.43913      6.99722         0.047893     -0.078550      0.289354
      7.02182      2.61647      6.99722         0.047893      0.078550      0.289354
      8.93466     14.52255      8.02848        -0.186444      0.332202      0.117490
      8.93466      1.53305      8.02848        -0.186444     -0.332202      0.117490
      4.06131      9.52116      8.07382        -0.098245     -0.087934     -0.067956
      4.06131      6.53444      8.07382        -0.098245      0.087934     -0.067956
      2.21115     10.86767      7.24810        -0.084348     -0.027686      0.066032
      2.21115      5.18793      7.24810        -0.084348      0.027686      0.066032
      9.22198     13.44849      5.86770        -0.213149      0.103892      0.049732
      9.22198      2.60711      5.86770        -0.213149     -0.103892      0.049732
      4.42604     10.97169      6.17164         0.050965     -0.072638     -0.171337
      4.42604      5.08391      6.17164         0.050965      0.072638     -0.171337
      1.39032      8.02780      8.13120        -0.021794      0.000000      0.098015
      7.87533     11.03988      4.88551        -0.014401     -0.196957     -0.125775
      7.87533      5.01572      4.88551        -0.014401      0.196957     -0.125775
      1.72781     13.59573      8.98076         0.204784     -0.117285     -0.176825
      1.72781      2.45987      8.98076         0.204784      0.117285     -0.176825
      6.52294     10.59884      8.79542         0.015295     -0.395134      0.149290
      6.52294      5.45676      8.79542         0.015295      0.395134      0.149290
      1.07642     10.90939      4.53275         0.046384     -0.138356      0.053421
      1.07642      5.14621      4.53275         0.046384      0.138356      0.053421
      3.12100      8.02780      2.22749        -0.052432      0.000000      0.111970
      4.47617      4.29052      0.31422        -0.011792     -0.044678     -0.101800
      4.47617     11.76508      0.31422        -0.011792      0.044678     -0.101800
      9.08662      3.80600      0.91101        -0.100102     -0.082223      0.003944
      9.08662     12.24960      0.91101        -0.100102      0.082223      0.003944
      0.91053      5.51888     -0.06526         0.144622      0.007145     -0.027928
      0.91053     10.53672     -0.06526         0.144622     -0.007145     -0.027928
      8.12086      5.85459     -0.10699        -0.123981     -0.031295      0.209635
      8.12086     10.20101     -0.10699        -0.123981      0.031295      0.209635
      4.46379      1.86945     -0.06560        -0.056753      0.004814     -0.286974
      4.46379     14.18615     -0.06560        -0.056753     -0.004814     -0.286974
      6.23136      2.89624      1.20466         0.236770     -0.004326     -0.096995
      6.23136     13.15936      1.20466         0.236770      0.004326     -0.096995
      9.32128      5.87163      2.04715        -0.076088      0.379368      0.604782
      9.32128     10.18397      2.04715        -0.076088     -0.379368      0.604782
      3.98262      2.73710      2.14655        -0.164607      0.062121      0.340154
      3.98262     13.31850      2.14655        -0.164607     -0.062121      0.340154
      5.05742      8.02780     10.12815        -0.073149      0.000000      0.086527
      6.48197      0.00000      9.87162         0.053923      0.000000      0.000883
     -0.08618      0.00000     10.45434        -0.138983      0.000000      0.022506
      1.03117      2.92044      3.15709         0.012574      0.018407      0.005664
      1.03117     13.13516      3.15709         0.012574     -0.018407      0.005664
      5.93132     13.23807     10.14303         0.042800      0.111852     -0.006568
      5.93132      2.81753     10.14303         0.042800     -0.111852     -0.006568
      0.83508     10.65242     10.28980         0.013968      0.023558     -0.003748
      0.83508      5.40318     10.28980         0.013968     -0.023558     -0.003748
      7.72751      2.82093      3.13940        -0.180750     -0.031412     -0.206954
      7.72751     13.23467      3.13940        -0.180750      0.031412     -0.206954
      5.20364      0.00000      6.78225         0.038450      0.000000      0.062757
      1.49991      8.02780      7.12858         0.032786      0.000000     -0.268932
      0.41267      8.02780      8.29137         0.117449      0.000000      0.281898
      7.09611     10.53479      4.44889         0.125456      0.068892     -0.037811
      7.09611      5.52081      4.44889         0.125456     -0.068892     -0.037811
      8.42617     10.37164      5.32788         0.000484     -0.027865     -0.011444
      8.42617      5.68396      5.32788         0.000484      0.027865     -0.011444
      2.27893     13.82922      8.13583        -0.029762     -0.110110      0.016834
      2.27893      2.22638      8.13583        -0.029762      0.110110      0.016834
      0.91555     14.13042      8.82890        -0.229312      0.075043     -0.095070
      0.91555      1.92518      8.82890        -0.229312     -0.075043     -0.095070
      7.23032      9.90912      8.62697        -0.133105      0.309985     -0.025909
      7.23032      6.14648      8.62697        -0.133105     -0.309985     -0.025909
      5.69392     10.06016      8.84910         0.035738     -0.047615     -0.045940
      5.69392      5.99544      8.84910         0.035738      0.047615     -0.045940
      1.22435      9.93462      4.63934         0.077507      0.124070      0.047710
      1.22435      6.12098      4.63934         0.077507     -0.124070      0.047710
      1.60003     11.33512      5.24003        -0.157871     -0.105452     -0.071881
      1.60003      4.72048      5.24003        -0.157871      0.105452     -0.071881
      2.74066      8.02780      3.13223         0.124913      0.000000     -0.094552
      4.09185      8.02780      2.35833        -0.054344      0.000000      0.131975
      5.07909      8.02780     11.10086         0.072755      0.000000      0.036649
      5.98645      8.02780      9.77978         0.029053      0.000000      0.103037
      5.41906      0.00000      7.72867        -0.054470      0.000000      0.016721
     -0.17954      0.00000     11.42499        -0.125219      0.000000     -0.156962
      5.51160      0.00000      9.85435         0.204653      0.000000     -0.153308
      0.86850      0.00000     10.26994         0.144340      0.000000     -0.020553
      1.75866      2.76497      3.77788         0.166104     -0.014383      0.047709
      1.75866     13.29063      3.77788         0.166104      0.014383      0.047709
      0.91478      2.08053      2.65111        -0.066403     -0.146312     -0.118484
      0.91478     13.97507      2.65111        -0.066403      0.146312     -0.118484
      5.18635     13.02257     10.74017         0.251575      0.109884     -0.206996
      5.18635      3.03303     10.74017         0.251575     -0.109884     -0.206996
      6.24458     14.16242     10.32090        -0.146014      0.181335     -0.058110
      6.24458      1.89318     10.32090        -0.146014     -0.181335     -0.058110
      9.59292     10.37377     10.69862        -0.134981      0.078873     -0.115959
      9.59292      5.68183     10.69862        -0.134981     -0.078873     -0.115959
      1.47457      9.92530     10.54825         0.188521     -0.122089     -0.113760
      1.47457      6.13030     10.54825         0.188521      0.122089     -0.113760
      8.13005      1.94386      3.00012         0.116732     -0.004519     -0.019324
      8.13005     14.11174      3.00012         0.116732      0.004519     -0.019324
      7.10236      2.92082      2.26076         0.128787     -0.085563      0.284292
      7.10236     13.13478      2.26076         0.128787      0.085563      0.284292
      6.03643      0.00000      5.47709         0.244646      0.000000     -0.079580
      4.21950      0.00000      6.66805         0.156289      0.000000      0.050460
 -----------------------------------------------------------------------------------
    total drift:                                0.024253      0.000000      0.008204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -664.7078011627 eV

  energy  without entropy=     -664.6365328658  energy(sigma->0) =     -664.67216701
 
 d Force = 0.1623332E+00[ 0.885E-01, 0.236E+00]  d Energy = 0.1634853E+00-0.115E-02
 d Force = 0.5745374E+03[ 0.576E+03, 0.573E+03]  d Ewald  = 0.5745462E+03-0.879E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.163485  1 .order   -0.162333   -0.236175   -0.088492
  (g-gl).g = 0.706E+00      g.g   = 0.745E+00  gl.gl    = 0.663E+00
 g(Force)  = 0.745E+00   g(Stress)= 0.000E+00 ortho     =-0.134E-01
 gamma     =   1.06488
 trial     =   0.32332
 opt step  =   0.51706  (harmonic =   0.51706) maximal distance =0.12843634
 next E    =  -664.733161   (d E  =  -0.18885)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1104673E+00  (-0.7319252E+01)
 number of electron     559.9999849 magnetization 
 augmentation part       34.5499914 magnetization 

  free energy =  -0.656023853163E+03  energy without entropy=  -0.655949296872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3394631E+00  (-0.3907401E+00)
 number of electron     559.9999846 magnetization 
 augmentation part       34.6406543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3685
  0.3685

  free energy =  -0.656363316270E+03  energy without entropy=  -0.656305090647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1523553E+00  (-0.1267978E+00)
 number of electron     559.9999851 magnetization 
 augmentation part       34.5965305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4699
  0.7514  0.1884

  free energy =  -0.656210960931E+03  energy without entropy=  -0.656147604192E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2215203E-01  (-0.1260175E+00)
 number of electron     559.9999845 magnetization 
 augmentation part       34.4544458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4300
  0.8164  0.3592  0.1143

  free energy =  -0.656233112962E+03  energy without entropy=  -0.656174514000E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3894331E-01  (-0.5796991E-01)
 number of electron     559.9999848 magnetization 
 augmentation part       34.6627816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6022
  1.0579  1.0579  0.1958  0.0972

  free energy =  -0.656194169651E+03  energy without entropy=  -0.656143720538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4531585E-01  (-0.1069554E+00)
 number of electron     559.9999852 magnetization 
 augmentation part       34.4649540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  1.5926  0.9455  0.4056  0.1464  0.0968

  free energy =  -0.656239485503E+03  energy without entropy=  -0.656178378251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.6465774E-01  (-0.3008329E-01)
 number of electron     559.9999850 magnetization 
 augmentation part       34.5638216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6837
  1.9561  0.9421  0.6035  0.3530  0.1509  0.0966

  free energy =  -0.656174827764E+03  energy without entropy=  -0.656105766359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2426246E-03  (-0.1711873E-01)
 number of electron     559.9999847 magnetization 
 augmentation part       34.5857788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7470
  2.3095  0.9075  0.9075  0.4279  0.4279  0.1520  0.0965

  free energy =  -0.656174585139E+03  energy without entropy=  -0.656108298241E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.2918773E-02  (-0.4938914E-02)
 number of electron     559.9999849 magnetization 
 augmentation part       34.5701438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.3578  1.0348  1.0348  0.8128  0.4559  0.3964  0.1520  0.0965

  free energy =  -0.656171666366E+03  energy without entropy=  -0.656100830358E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2148951E-03  (-0.1068650E-02)
 number of electron     559.9999848 magnetization 
 augmentation part       34.5720074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8462
  2.4702  1.2721  1.2721  0.7767  0.7767  0.3999  0.3999  0.0965  0.1520

  free energy =  -0.656171881262E+03  energy without entropy=  -0.656101403450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.9466790E-04  (-0.4088606E-04)
 number of electron     559.9999848 magnetization 
 augmentation part       34.5720074 magnetization 

  free energy =  -0.656171786594E+03  energy without entropy=  -0.656101275197E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3853       2 -39.2248       3 -38.5291       4 -38.5291       5 -39.1236
       6 -37.4619       7 -37.2674       8 -37.2674       9 -42.0764      10 -42.0764
      11 -45.1524      12 -45.1524      13 -45.4090      14 -44.5803      15 -45.1315
      16 -45.1315      17-100.3274      18-100.3274      19-100.1453      20-100.1453
      21 -96.1706      22 -96.1706      23 -96.1364      24 -96.1364      25 -97.7112
      26 -98.7290      27 -97.2832      28 -97.2832      29 -98.4165      30 -96.1828
      31 -96.2130      32 -96.2130      33 -79.7965      34 -79.7965      35 -80.0671
      36 -80.0671      37 -80.1919      38 -80.1919      39 -80.3385      40 -80.3385
      41 -79.9319      42 -79.9319      43 -79.9675      44 -79.9675      45 -79.3080
      46 -79.3080      47 -79.3986      48 -79.3986      49 -79.8588      50 -78.6726
      51 -78.6726      52 -80.3992      53 -80.3992      54 -80.5502      55 -80.5502
      56 -78.9499      57 -78.9499      58 -77.7240      59 -75.8423      60 -75.8423
      61 -75.9922      62 -75.9922      63 -75.8835      64 -75.8835      65 -75.9181
      66 -75.9181      67 -75.7243      68 -75.7243      69 -76.2011      70 -76.2011
      71 -76.1397      72 -76.1397      73 -75.8951      74 -75.8951      75 -80.8219
      76 -79.6706      77 -82.1836      78 -78.5092      79 -78.5092      80 -81.5590
      81 -81.5590      82 -81.4662      83 -81.4662      84 -77.4002      85 -77.4002
      86 -79.8003      87 -42.7541      88 -43.3445      89 -41.3304      90 -41.3304
      91 -42.8477      92 -42.8477      93 -42.8283      94 -42.8283      95 -44.1530
      96 -44.1530      97 -43.6691      98 -43.6691      99 -44.0223     100 -44.0223
     101 -42.2881     102 -42.2881     103 -42.8576     104 -42.8576     105 -41.7243
     106 -41.5390     107 -44.6315     108 -44.1877     109 -44.1000     110 -45.8358
     111 -44.3562     112 -45.9387     113 -42.5310     114 -42.5310     115 -41.7123
     116 -41.7123     117 -45.3965     118 -45.3965     119 -44.6771     120 -44.6771
     121 -45.1280     122 -45.1280     123 -44.4038     124 -44.4038     125 -41.5198
     126 -41.5198     127 -39.5345     128 -39.5345     129 -41.4824     130 -42.9496
 
 
 
 E-fermi :  -2.0541     XC(G=0):  -4.2104     alpha+bet : -3.1975

 Fermi energy:        -2.0540914688

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9616      2.00000
      2     -31.8591      2.00000
      3     -31.2614      2.00000
      4     -31.2614      2.00000
      5     -30.1888      2.00000
      6     -30.1001      2.00000
      7     -30.0107      2.00000
      8     -30.0095      2.00000
      9     -28.6854      2.00000
     10     -28.6797      2.00000
     11     -28.6161      2.00000
     12     -28.6113      2.00000
     13     -26.7786      2.00000
     14     -26.1112      2.00000
     15     -26.0983      2.00000
     16     -25.9905      2.00000
     17     -25.9894      2.00000
     18     -25.4261      2.00000
     19     -25.1761      2.00000
     20     -25.1478      2.00000
     21     -25.0595      2.00000
     22     -25.0552      2.00000
     23     -24.6846      2.00000
     24     -24.6828      2.00000
     25     -24.6538      2.00000
     26     -24.6475      2.00000
     27     -24.6287      2.00000
     28     -24.6258      2.00000
     29     -24.5880      2.00000
     30     -24.5771      2.00000
     31     -24.5213      2.00000
     32     -24.4853      2.00000
     33     -24.4362      2.00000
     34     -24.4208      2.00000
     35     -24.4149      2.00000
     36     -24.4142      2.00000
     37     -24.3513      2.00000
     38     -24.3363      2.00000
     39     -24.2748      2.00000
     40     -24.2717      2.00000
     41     -23.6317      2.00000
     42     -23.6281      2.00000
     43     -23.5279      2.00000
     44     -23.2477      2.00000
     45     -23.2473      2.00000
     46     -23.1657      2.00000
     47     -23.1631      2.00000
     48     -22.4673      2.00000
     49     -22.0215      2.00000
     50     -22.0195      2.00000
     51     -20.6996      2.00000
     52     -20.6995      2.00000
     53     -20.5183      2.00000
     54     -20.5159      2.00000
     55     -20.4868      2.00000
     56     -20.4862      2.00000
     57     -20.4242      2.00000
     58     -20.4187      2.00000
     59     -20.2578      2.00000
     60     -20.2538      2.00000
     61     -20.1806      2.00000
     62     -20.1799      2.00000
     63     -18.4468      2.00000
     64     -18.3405      2.00000
     65     -17.3978      2.00000
     66     -16.9089      2.00000
     67     -16.8365      2.00000
     68     -16.0890      2.00000
     69     -15.9835      2.00000
     70     -15.9740      2.00000
     71     -15.5182      2.00000
     72     -15.3908      2.00000
     73     -15.3727      2.00000
     74     -15.3074      2.00000
     75     -15.2957      2.00000
     76     -15.1366      2.00000
     77     -14.8862      2.00000
     78     -14.8147      2.00000
     79     -14.7997      2.00000
     80     -14.7873      2.00000
     81     -14.7783      2.00000
     82     -14.7673      2.00000
     83     -14.7371      2.00000
     84     -14.5838      2.00000
     85     -14.5733      2.00000
     86     -14.4402      2.00000
     87     -14.3179      2.00000
     88     -14.1294      2.00000
     89     -14.0661      2.00000
     90     -13.7693      2.00000
     91     -13.6701      2.00000
     92     -13.6689      2.00000
     93     -13.6605      2.00000
     94     -13.6469      2.00000
     95     -13.6464      2.00000
     96     -13.6005      2.00000
     97     -13.5773      2.00000
     98     -13.5692      2.00000
     99     -13.5649      2.00000
    100     -13.5344      2.00000
    101     -13.5318      2.00000
    102     -13.5034      2.00000
    103     -13.4873      2.00000
    104     -13.4505      2.00000
    105     -13.0555      2.00000
    106     -12.9347      2.00000
    107     -12.7153      2.00000
    108     -12.6225      2.00000
    109     -12.5320      2.00000
    110     -12.4974      2.00000
    111     -12.3057      2.00000
    112     -12.2947      2.00000
    113     -12.2465      2.00000
    114     -12.1883      2.00000
    115     -12.1721      2.00000
    116     -11.9689      2.00000
    117     -11.9158      2.00000
    118     -11.9143      2.00000
    119     -11.6921      2.00000
    120     -11.6282      2.00000
    121     -11.5365      2.00000
    122     -11.2483      2.00000
    123     -11.2435      2.00000
    124     -11.2304      2.00000
    125     -11.1892      2.00000
    126     -11.1365      2.00000
    127     -11.1156      2.00000
    128     -11.0986      2.00000
    129     -11.0906      2.00000
    130     -11.0806      2.00000
    131     -11.0134      2.00000
    132     -11.0003      2.00000
    133     -10.9759      2.00000
    134     -10.9319      2.00000
    135     -10.7810      2.00000
    136     -10.7725      2.00000
    137     -10.5127      2.00000
    138     -10.4219      2.00000
    139     -10.3973      2.00000
    140     -10.2923      2.00000
    141     -10.1234      2.00000
    142     -10.0725      2.00000
    143     -10.0650      2.00000
    144     -10.0031      2.00000
    145      -9.9708      2.00000
    146      -9.9490      2.00000
    147      -9.3202      2.00000
    148      -9.2988      2.00000
    149      -9.2856      2.00000
    150      -9.2848      2.00000
    151      -9.0667      2.00000
    152      -8.9891      2.00000
    153      -8.9803      2.00000
    154      -8.9783      2.00000
    155      -8.8394      2.00000
    156      -8.8193      2.00000
    157      -8.7926      2.00000
    158      -8.6921      2.00000
    159      -8.6281      2.00000
    160      -8.5723      2.00000
    161      -8.5708      2.00000
    162      -8.4761      2.00000
    163      -8.4403      2.00000
    164      -8.4393      2.00000
    165      -8.4332      2.00000
    166      -8.3887      2.00000
    167      -8.3671      2.00000
    168      -8.2654      2.00000
    169      -8.2546      2.00000
    170      -8.2175      2.00000
    171      -8.2023      2.00000
    172      -8.1862      2.00000
    173      -8.1739      2.00000
    174      -8.1449      2.00000
    175      -8.0825      2.00000
    176      -8.0508      2.00000
    177      -8.0119      2.00000
    178      -7.9969      2.00000
    179      -7.9614      2.00000
    180      -7.7529      2.00000
    181      -7.6997      2.00000
    182      -7.6980      2.00000
    183      -7.6598      2.00000
    184      -7.6400      2.00000
    185      -7.5734      2.00000
    186      -7.5535      2.00000
    187      -7.4518      2.00000
    188      -7.4444      2.00000
    189      -7.4416      2.00000
    190      -7.4347      2.00000
    191      -7.3373      2.00000
    192      -7.3364      2.00000
    193      -7.3046      2.00000
    194      -7.2459      2.00000
    195      -7.2445      2.00000
    196      -7.2042      2.00000
    197      -7.1953      2.00000
    198      -7.1892      2.00000
    199      -7.1382      2.00000
    200      -6.8869      2.00000
    201      -6.8838      2.00000
    202      -6.8097      2.00000
    203      -6.7465      2.00000
    204      -6.5880      2.00000
    205      -6.5716      2.00000
    206      -6.5529      2.00000
    207      -6.5329      2.00000
    208      -6.5054      2.00000
    209      -6.4951      2.00000
    210      -6.3817      2.00000
    211      -6.3512      2.00000
    212      -6.3034      2.00000
    213      -6.2773      2.00000
    214      -6.2473      2.00000
    215      -6.2415      2.00000
    216      -6.2106      2.00000
    217      -6.1515      2.00000
    218      -6.1438      2.00000
    219      -6.1105      2.00000
    220      -6.0914      2.00000
    221      -6.0358      2.00000
    222      -5.7764      2.00000
    223      -5.7092      2.00000
    224      -5.6799      2.00000
    225      -5.6589      2.00000
    226      -5.5000      2.00000
    227      -5.4837      2.00000
    228      -5.4683      2.00000
    229      -5.3726      2.00000
    230      -5.3397      2.00000
    231      -5.3114      2.00000
    232      -5.2876      2.00000
    233      -5.2595      2.00000
    234      -5.2129      2.00000
    235      -5.2043      2.00000
    236      -4.9072      2.00000
    237      -4.8096      2.00000
    238      -4.7970      2.00000
    239      -4.7283      2.00000
    240      -4.6505      2.00000
    241      -4.6226      2.00000
    242      -4.6016      2.00000
    243      -4.5176      2.00000
    244      -4.4887      2.00000
    245      -4.4684      2.00000
    246      -4.4361      2.00000
    247      -4.4074      2.00000
    248      -4.4008      2.00000
    249      -4.2804      2.00000
    250      -4.2620      2.00000
    251      -4.2452      2.00000
    252      -4.2006      2.00000
    253      -4.1091      2.00000
    254      -4.0822      2.00000
    255      -4.0573      2.00000
    256      -4.0244      2.00000
    257      -4.0175      2.00000
    258      -4.0092      2.00000
    259      -3.9684      2.00000
    260      -3.9670      2.00000
    261      -3.9435      2.00000
    262      -3.9186      2.00000
    263      -3.8706      2.00000
    264      -3.8566      2.00000
    265      -3.8440      2.00000
    266      -3.8165      2.00000
    267      -3.8120      2.00000
    268      -3.6460      2.00000
    269      -2.5190      2.00000
    270      -2.5015      2.00000
    271      -2.3565      2.00000
    272      -2.3551      2.00000
    273      -2.3007      2.00000
    274      -2.3007      2.00000
    275      -2.1973      1.99995
    276      -2.1637      1.99807
    277      -2.1583      1.99679
    278      -2.1415      1.98658
    279      -2.1203      1.93882
    280      -2.0688      1.32314
    281      -2.0535      0.98613
    282      -1.6414      0.00000
    283      -0.8854      0.00000
    284      -0.5435      0.00000
    285      -0.1222      0.00000
    286       0.0106      0.00000
    287       0.0649      0.00000
    288       0.2576      0.00000
    289       0.4552      0.00000
    290       0.5651      0.00000
    291       0.7636      0.00000
    292       0.8542      0.00000
    293       0.9137      0.00000
    294       1.3111      0.00000
    295       1.3749      0.00000
    296       1.4825      0.00000
    297       1.6310      0.00000
    298       1.7034      0.00000
    299       1.7055      0.00000
    300       1.7940      0.00000
    301       1.8085      0.00000
    302       1.8764      0.00000
    303       1.9359      0.00000
    304       1.9739      0.00000
    305       2.0632      0.00000
    306       2.1508      0.00000
    307       2.2240      0.00000
    308       2.2926      0.00000
    309       2.3324      0.00000
    310       2.3561      0.00000
    311       2.4243      0.00000
    312       2.4389      0.00000
    313       2.4895      0.00000
    314       2.6344      0.00000
    315       2.6602      0.00000
    316       2.6806      0.00000
    317       2.7254      0.00000
    318       2.7864      0.00000
    319       2.8170      0.00000
    320       2.8483      0.00000
    321       2.8774      0.00000
    322       2.9050      0.00000
    323       2.9685      0.00000
    324       2.9890      0.00000
    325       3.0390      0.00000
    326       3.0810      0.00000
    327       3.1101      0.00000
    328       3.1586      0.00000
    329       3.1950      0.00000
    330       3.2018      0.00000
    331       3.2136      0.00000
    332       3.2654      0.00000
    333       3.3005      0.00000
    334       3.3589      0.00000
    335       3.4180      0.00000
    336       3.5000      0.00000
    337       3.5041      0.00000
    338       3.5216      0.00000
    339       3.5518      0.00000
    340       3.5786      0.00000
    341       3.6902      0.00000
    342       3.6911      0.00000
    343       3.7107      0.00000
    344       3.7664      0.00000
    345       3.7718      0.00000
    346       3.8291      0.00000
    347       3.8352      0.00000
    348       3.8618      0.00000
    349       3.9563      0.00000
    350       3.9900      0.00000
    351       4.0160      0.00000
    352       4.0371      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9616      2.00000
      2     -31.8591      2.00000
      3     -31.2614      2.00000
      4     -31.2614      2.00000
      5     -30.1888      2.00000
      6     -30.1001      2.00000
      7     -30.0107      2.00000
      8     -30.0095      2.00000
      9     -28.6848      2.00000
     10     -28.6792      2.00000
     11     -28.6167      2.00000
     12     -28.6119      2.00000
     13     -26.7786      2.00000
     14     -26.1112      2.00000
     15     -26.0983      2.00000
     16     -25.9905      2.00000
     17     -25.9894      2.00000
     18     -25.4260      2.00000
     19     -25.1759      2.00000
     20     -25.1477      2.00000
     21     -25.0607      2.00000
     22     -25.0561      2.00000
     23     -24.6850      2.00000
     24     -24.6833      2.00000
     25     -24.6522      2.00000
     26     -24.6462      2.00000
     27     -24.6282      2.00000
     28     -24.6253      2.00000
     29     -24.5842      2.00000
     30     -24.5748      2.00000
     31     -24.5230      2.00000
     32     -24.4864      2.00000
     33     -24.4401      2.00000
     34     -24.4195      2.00000
     35     -24.4149      2.00000
     36     -24.4145      2.00000
     37     -24.3498      2.00000
     38     -24.3370      2.00000
     39     -24.2756      2.00000
     40     -24.2729      2.00000
     41     -23.6317      2.00000
     42     -23.6281      2.00000
     43     -23.5279      2.00000
     44     -23.2476      2.00000
     45     -23.2472      2.00000
     46     -23.1661      2.00000
     47     -23.1635      2.00000
     48     -22.4673      2.00000
     49     -22.0208      2.00000
     50     -22.0189      2.00000
     51     -20.6997      2.00000
     52     -20.6995      2.00000
     53     -20.5185      2.00000
     54     -20.5161      2.00000
     55     -20.4871      2.00000
     56     -20.4864      2.00000
     57     -20.4243      2.00000
     58     -20.4188      2.00000
     59     -20.2578      2.00000
     60     -20.2538      2.00000
     61     -20.1805      2.00000
     62     -20.1798      2.00000
     63     -18.4467      2.00000
     64     -18.3404      2.00000
     65     -17.3980      2.00000
     66     -16.9090      2.00000
     67     -16.8362      2.00000
     68     -16.0889      2.00000
     69     -15.9833      2.00000
     70     -15.9739      2.00000
     71     -15.5179      2.00000
     72     -15.3902      2.00000
     73     -15.3741      2.00000
     74     -15.3073      2.00000
     75     -15.2956      2.00000
     76     -15.1375      2.00000
     77     -14.8800      2.00000
     78     -14.8098      2.00000
     79     -14.8040      2.00000
     80     -14.7857      2.00000
     81     -14.7787      2.00000
     82     -14.7702      2.00000
     83     -14.7369      2.00000
     84     -14.5847      2.00000
     85     -14.5739      2.00000
     86     -14.4412      2.00000
     87     -14.3166      2.00000
     88     -14.1350      2.00000
     89     -14.0676      2.00000
     90     -13.7693      2.00000
     91     -13.6709      2.00000
     92     -13.6705      2.00000
     93     -13.6627      2.00000
     94     -13.6470      2.00000
     95     -13.6464      2.00000
     96     -13.6041      2.00000
     97     -13.5779      2.00000
     98     -13.5689      2.00000
     99     -13.5591      2.00000
    100     -13.5387      2.00000
    101     -13.5286      2.00000
    102     -13.5045      2.00000
    103     -13.4871      2.00000
    104     -13.4533      2.00000
    105     -13.0419      2.00000
    106     -12.8942      2.00000
    107     -12.7052      2.00000
    108     -12.6394      2.00000
    109     -12.5706      2.00000
    110     -12.4839      2.00000
    111     -12.3805      2.00000
    112     -12.3088      2.00000
    113     -12.2372      2.00000
    114     -12.1375      2.00000
    115     -12.0906      2.00000
    116     -11.9782      2.00000
    117     -11.9659      2.00000
    118     -11.9370      2.00000
    119     -11.6868      2.00000
    120     -11.6290      2.00000
    121     -11.5390      2.00000
    122     -11.2615      2.00000
    123     -11.2335      2.00000
    124     -11.2330      2.00000
    125     -11.2072      2.00000
    126     -11.1178      2.00000
    127     -11.1165      2.00000
    128     -11.1001      2.00000
    129     -11.0693      2.00000
    130     -11.0686      2.00000
    131     -11.0015      2.00000
    132     -10.9974      2.00000
    133     -10.9738      2.00000
    134     -10.9095      2.00000
    135     -10.8107      2.00000
    136     -10.8104      2.00000
    137     -10.5140      2.00000
    138     -10.4224      2.00000
    139     -10.4113      2.00000
    140     -10.2899      2.00000
    141     -10.1349      2.00000
    142     -10.0739      2.00000
    143     -10.0667      2.00000
    144     -10.0054      2.00000
    145      -9.9740      2.00000
    146      -9.9046      2.00000
    147      -9.3016      2.00000
    148      -9.2882      2.00000
    149      -9.2587      2.00000
    150      -9.2158      2.00000
    151      -9.0599      2.00000
    152      -9.0150      2.00000
    153      -9.0008      2.00000
    154      -8.9800      2.00000
    155      -8.9017      2.00000
    156      -8.8564      2.00000
    157      -8.7884      2.00000
    158      -8.7148      2.00000
    159      -8.6646      2.00000
    160      -8.5545      2.00000
    161      -8.5430      2.00000
    162      -8.4952      2.00000
    163      -8.4563      2.00000
    164      -8.4161      2.00000
    165      -8.3885      2.00000
    166      -8.3610      2.00000
    167      -8.3555      2.00000
    168      -8.2759      2.00000
    169      -8.2749      2.00000
    170      -8.2384      2.00000
    171      -8.2353      2.00000
    172      -8.1673      2.00000
    173      -8.1592      2.00000
    174      -8.1056      2.00000
    175      -8.0866      2.00000
    176      -8.0662      2.00000
    177      -8.0023      2.00000
    178      -7.9924      2.00000
    179      -7.9546      2.00000
    180      -7.7595      2.00000
    181      -7.7230      2.00000
    182      -7.6561      2.00000
    183      -7.6534      2.00000
    184      -7.6385      2.00000
    185      -7.5690      2.00000
    186      -7.5562      2.00000
    187      -7.4578      2.00000
    188      -7.4526      2.00000
    189      -7.4424      2.00000
    190      -7.4291      2.00000
    191      -7.3472      2.00000
    192      -7.3452      2.00000
    193      -7.3057      2.00000
    194      -7.2460      2.00000
    195      -7.2455      2.00000
    196      -7.1996      2.00000
    197      -7.1937      2.00000
    198      -7.1856      2.00000
    199      -7.1388      2.00000
    200      -6.8879      2.00000
    201      -6.8827      2.00000
    202      -6.8156      2.00000
    203      -6.7358      2.00000
    204      -6.6112      2.00000
    205      -6.5928      2.00000
    206      -6.5387      2.00000
    207      -6.5294      2.00000
    208      -6.5093      2.00000
    209      -6.4844      2.00000
    210      -6.4252      2.00000
    211      -6.3652      2.00000
    212      -6.3310      2.00000
    213      -6.2788      2.00000
    214      -6.2495      2.00000
    215      -6.2271      2.00000
    216      -6.2173      2.00000
    217      -6.1409      2.00000
    218      -6.1382      2.00000
    219      -6.0826      2.00000
    220      -6.0782      2.00000
    221      -6.0280      2.00000
    222      -5.7792      2.00000
    223      -5.7142      2.00000
    224      -5.6870      2.00000
    225      -5.6691      2.00000
    226      -5.4898      2.00000
    227      -5.4452      2.00000
    228      -5.4424      2.00000
    229      -5.3843      2.00000
    230      -5.3357      2.00000
    231      -5.3019      2.00000
    232      -5.2762      2.00000
    233      -5.2614      2.00000
    234      -5.2088      2.00000
    235      -5.2001      2.00000
    236      -4.9429      2.00000
    237      -4.8180      2.00000
    238      -4.8037      2.00000
    239      -4.7230      2.00000
    240      -4.6518      2.00000
    241      -4.6163      2.00000
    242      -4.5772      2.00000
    243      -4.5231      2.00000
    244      -4.5061      2.00000
    245      -4.4938      2.00000
    246      -4.4678      2.00000
    247      -4.4281      2.00000
    248      -4.4239      2.00000
    249      -4.2978      2.00000
    250      -4.2652      2.00000
    251      -4.2235      2.00000
    252      -4.1822      2.00000
    253      -4.1345      2.00000
    254      -4.0602      2.00000
    255      -4.0528      2.00000
    256      -4.0321      2.00000
    257      -4.0183      2.00000
    258      -4.0094      2.00000
    259      -3.9734      2.00000
    260      -3.9623      2.00000
    261      -3.9479      2.00000
    262      -3.9177      2.00000
    263      -3.8908      2.00000
    264      -3.8523      2.00000
    265      -3.8488      2.00000
    266      -3.8220      2.00000
    267      -3.8019      2.00000
    268      -3.6449      2.00000
    269      -2.5189      2.00000
    270      -2.5010      2.00000
    271      -2.3432      2.00000
    272      -2.3415      2.00000
    273      -2.2926      2.00000
    274      -2.2891      2.00000
    275      -2.1987      1.99996
    276      -2.1573      1.99651
    277      -2.1225      1.94689
    278      -2.1010      1.81557
    279      -2.0946      1.74774
    280      -2.0786      1.51116
    281      -2.0430      0.75269
    282      -1.3680      0.00000
    283      -1.1144      0.00000
    284      -0.6618      0.00000
    285      -0.5149      0.00000
    286      -0.3592      0.00000
    287       0.2786      0.00000
    288       0.4441      0.00000
    289       0.7205      0.00000
    290       0.8594      0.00000
    291       0.8626      0.00000
    292       0.8900      0.00000
    293       1.0873      0.00000
    294       1.2776      0.00000
    295       1.3362      0.00000
    296       1.3811      0.00000
    297       1.4509      0.00000
    298       1.5121      0.00000
    299       1.5810      0.00000
    300       1.7788      0.00000
    301       1.8672      0.00000
    302       2.0303      0.00000
    303       2.0337      0.00000
    304       2.0624      0.00000
    305       2.1737      0.00000
    306       2.2168      0.00000
    307       2.2736      0.00000
    308       2.2778      0.00000
    309       2.3470      0.00000
    310       2.4517      0.00000
    311       2.4649      0.00000
    312       2.5471      0.00000
    313       2.6149      0.00000
    314       2.6293      0.00000
    315       2.6583      0.00000
    316       2.7058      0.00000
    317       2.7194      0.00000
    318       2.7321      0.00000
    319       2.8031      0.00000
    320       2.8334      0.00000
    321       2.8758      0.00000
    322       2.9015      0.00000
    323       2.9783      0.00000
    324       2.9900      0.00000
    325       3.0261      0.00000
    326       3.0283      0.00000
    327       3.0480      0.00000
    328       3.0902      0.00000
    329       3.1824      0.00000
    330       3.1835      0.00000
    331       3.2430      0.00000
    332       3.2512      0.00000
    333       3.2934      0.00000
    334       3.3270      0.00000
    335       3.3439      0.00000
    336       3.4561      0.00000
    337       3.4779      0.00000
    338       3.4859      0.00000
    339       3.4863      0.00000
    340       3.5832      0.00000
    341       3.6470      0.00000
    342       3.6756      0.00000
    343       3.7103      0.00000
    344       3.7184      0.00000
    345       3.7195      0.00000
    346       3.8025      0.00000
    347       3.8298      0.00000
    348       3.8607      0.00000
    349       3.9146      0.00000
    350       3.9440      0.00000
    351       3.9849      0.00000
    352       4.0113      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.645  -0.305  -0.000  -0.003   0.002  -0.000  -0.003   0.002
 -0.305  -1.859  -0.000  -0.003   0.004  -0.000  -0.003   0.003
 -0.000  -0.000 -17.274  -0.000  -0.000 -17.009  -0.000  -0.000
 -0.003  -0.003  -0.000 -17.287  -0.004  -0.000 -17.022  -0.003
  0.002   0.004  -0.000  -0.004 -17.291  -0.000  -0.003 -17.026
 -0.000  -0.000 -17.009  -0.000  -0.000 -16.741  -0.000  -0.000
 -0.003  -0.003  -0.000 -17.022  -0.003  -0.000 -16.753  -0.003
  0.002   0.003  -0.000  -0.003 -17.026  -0.000  -0.003 -16.757
 -0.000  -0.000   0.003   0.000  -0.000   0.003   0.000  -0.000
 -0.000  -0.000  -0.003  -0.000   0.000  -0.003  -0.000   0.000
 -0.002  -0.000   0.000  -0.004  -0.002   0.000  -0.004  -0.002
 -0.003  -0.001   0.000   0.003  -0.003   0.000   0.003  -0.002
 -0.007  -0.002   0.000   0.000   0.003   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.045   0.053   0.000   0.046  -0.054   0.000   0.000   0.002   0.002   0.005
 -0.006   0.196   0.000   0.032  -0.126   0.000  -0.010   0.095   0.000   0.000  -0.006  -0.012  -0.015
  0.000   0.000   3.875   0.000   0.000  -1.766   0.000   0.000  -0.056   0.045   0.000   0.000   0.000
 -0.045   0.032   0.000   2.875  -0.414   0.000  -0.920   0.366   0.000   0.000   0.010  -0.012  -0.037
  0.053  -0.126   0.000  -0.414   2.621   0.000   0.366  -0.709   0.000   0.000   0.025  -0.023   0.006
  0.000   0.000  -1.766   0.000   0.000   1.673   0.000   0.000   0.045  -0.035   0.000   0.000   0.000
  0.046  -0.010   0.000  -0.920   0.366   0.000   0.974  -0.320   0.000   0.000  -0.002   0.006   0.032
 -0.054   0.095   0.000   0.366  -0.709   0.000  -0.320   0.805   0.000   0.000  -0.019   0.025  -0.011
  0.000   0.000  -0.056   0.000   0.000   0.045   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.045   0.000   0.000  -0.035   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.006   0.000   0.010   0.025   0.000  -0.002  -0.019   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.012   0.000  -0.012  -0.023   0.000   0.006   0.025   0.000   0.000  -0.001   0.004   0.001
  0.005  -0.015   0.000  -0.037   0.006   0.000   0.032  -0.011   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195472
  Edisp (eV):   -8.56104

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   95436.87312 93862.51326************     0.00000    -0.00000    88.89387
  Hartree104491.37960103526.32193-92281.14973     0.00000    -0.00000   174.96374
  E(xc)   -2501.58763 -2504.73697 -2503.97229     0.00000     0.00000     0.95662
  Local  ************************190333.27541     0.00000     0.00000  -257.56834
  n-local  -662.34112  -674.62577  -675.58349    -0.00000    -0.00000   -11.38234
  augment   147.96759   160.45866   161.67574    -0.00000     0.00000    -1.42407
  Kinetic 10098.33956 10304.71542 10283.72842     0.00000    -0.00000     5.32864
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.69679    -9.03825    -7.16808    -0.00000     0.00000     0.11963
  -------------------------------------------------------------------------------------
  Total       7.31668     6.70342    -3.43853     0.00000     0.00000    -0.11225
  in kB       3.18160     2.91493    -1.49522     0.00000     0.00000    -0.04881
  external pressure =        1.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E+03 0.270E-11 0.866E+03   -.131E+03 -.530E-11 -.867E+03   -.133E+01 0.000E+00 0.101E+01   0.170E+00 0.870E-12 -.933E-01
   -.139E+03 0.113E-11 -.555E+02   0.139E+03 0.360E-13 0.516E+02   0.520E+00 0.000E+00 0.368E+01   -.171E-01 0.447E-12 0.145E+00
   0.698E+02 -.793E+02 0.140E+03   -.697E+02 0.790E+02 -.144E+03   -.943E-01 0.334E+00 0.332E+01   0.416E-02 -.864E-01 0.260E+00
   0.698E+02 0.793E+02 0.140E+03   -.697E+02 -.790E+02 -.144E+03   -.943E-01 -.334E+00 0.332E+01   0.416E-02 0.864E-01 0.260E+00
   -.997E+02 -.567E-13 0.102E+02   0.101E+03 -.576E-12 -.127E+02   -.921E+00 0.000E+00 0.243E+01   0.140E-02 -.380E-12 0.134E+00
   0.114E+03 0.807E-12 0.880E+03   -.113E+03 -.118E-11 -.883E+03   -.129E+01 0.000E+00 0.265E+01   -.299E+00 -.919E-12 0.275E+00
   -.575E+02 -.937E+02 0.795E+03   0.583E+02 0.932E+02 -.798E+03   -.477E+00 0.166E+00 0.325E+01   -.317E+00 0.207E+00 0.637E-01
   -.575E+02 0.937E+02 0.795E+03   0.583E+02 -.932E+02 -.798E+03   -.477E+00 -.166E+00 0.325E+01   -.317E+00 -.207E+00 0.637E-01
   0.572E+01 0.681E+01 0.874E+02   -.587E+01 -.663E+01 -.891E+02   0.166E+00 -.259E-01 0.140E+01   0.126E-01 -.262E-01 -.121E-01
   0.572E+01 -.681E+01 0.874E+02   -.587E+01 0.663E+01 -.891E+02   0.166E+00 0.259E-01 0.140E+01   0.126E-01 0.262E-01 -.121E-01
   0.842E+01 0.170E+02 -.225E+03   -.846E+01 -.162E+02 0.224E+03   0.926E-01 -.725E+00 0.104E+01   0.597E-02 -.294E-01 0.294E-01
   0.842E+01 -.170E+02 -.225E+03   -.846E+01 0.162E+02 0.224E+03   0.926E-01 0.725E+00 0.104E+01   0.597E-02 0.294E-01 0.294E-01
   0.197E+02 0.836E-13 -.220E+03   -.195E+02 -.271E-13 0.220E+03   -.224E+00 0.000E+00 0.357E+00   0.174E-02 -.181E-12 0.153E-01
   0.305E+02 -.143E-12 -.279E+03   -.306E+02 0.214E-13 0.278E+03   0.264E+00 0.000E+00 0.160E+01   -.197E-01 0.377E-13 0.447E-01
   -.106E+01 -.221E+02 -.186E+03   0.666E+00 0.209E+02 0.186E+03   0.461E+00 0.114E+01 -.639E+00   -.290E-02 -.170E-01 0.219E-01
   -.106E+01 0.221E+02 -.186E+03   0.666E+00 -.209E+02 0.186E+03   0.461E+00 -.114E+01 -.639E+00   -.290E-02 0.170E-01 0.219E-01
   0.231E+02 0.547E+01 -.360E+03   -.195E+02 -.634E+01 0.352E+03   -.315E+01 0.556E+00 0.705E+01   0.973E-02 -.388E-01 0.790E-01
   0.231E+02 -.547E+01 -.360E+03   -.195E+02 0.634E+01 0.352E+03   -.315E+01 -.556E+00 0.705E+01   0.973E-02 0.388E-01 0.790E-01
   0.210E+02 -.764E+01 -.400E+03   -.180E+02 0.921E+01 0.395E+03   -.325E+01 -.127E+01 0.533E+01   -.245E-01 -.697E-01 0.115E+00
   0.210E+02 0.764E+01 -.400E+03   -.180E+02 -.921E+01 0.395E+03   -.325E+01 0.127E+01 0.533E+01   -.245E-01 0.697E-01 0.115E+00
   0.121E+02 -.362E+00 0.757E+03   -.118E+02 -.337E+00 -.761E+03   -.156E+00 0.559E+00 0.467E+01   0.599E-01 0.472E-01 -.135E+00
   0.121E+02 0.362E+00 0.757E+03   -.118E+02 0.337E+00 -.761E+03   -.156E+00 -.559E+00 0.467E+01   0.599E-01 -.472E-01 -.135E+00
   -.214E+01 0.293E+02 0.721E+03   0.680E+00 -.293E+02 -.725E+03   0.140E+01 -.230E+00 0.267E+01   -.348E-01 0.103E+00 0.289E+00
   -.214E+01 -.293E+02 0.721E+03   0.680E+00 0.293E+02 -.725E+03   0.140E+01 0.230E+00 0.267E+01   -.348E-01 -.103E+00 0.289E+00
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 -----------------------------------------------------------------------------------------------
   0.313E+02 0.967E-10 -.332E+03   -.895E-12 -.282E-12 -.199E-11   -.311E+02 0.000E+00 0.326E+03   -.202E+00 -.948E-12 0.638E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.45495      8.02780      1.38504         0.067561      0.000000     -0.164873
      4.92885      8.02780      5.54411         0.081582      0.000000      0.094499
      5.33145     12.96898      4.29802         0.019188     -0.027263     -0.032559
      5.33145      3.08662      4.29802         0.019188      0.027263     -0.032559
      0.58645      0.00000      5.31211        -0.050524      0.000000      0.072457
      3.33104      0.00000      1.36898         0.017536      0.000000     -0.287931
      2.71691      5.37887      1.85121        -0.053001     -0.164348     -0.154058
      2.71691     10.67673      1.85121        -0.053001      0.164348     -0.154058
      9.11523     11.76654      3.22836         0.030686      0.181302     -0.187031
      9.11523      4.28906      3.22836         0.030686     -0.181302     -0.187031
      1.05933     11.70781      8.57563         0.062439      0.042946      0.084207
      1.05933      4.34779      8.57563         0.062439     -0.042946      0.084207
      8.10420      0.00000      8.86260        -0.119794      0.000000      0.421042
      3.15563      8.02780      9.06331         0.147614      0.000000      0.259087
      5.95930     12.39960      8.26885         0.072262     -0.003032      0.061154
      5.95930      3.65600      8.26885         0.072262      0.003032      0.061154
      8.51585     13.36855      7.11998         0.494039     -0.302517     -0.636748
      8.51585      2.68705      7.11998         0.494039      0.302517     -0.636748
      3.69474     10.82543      7.41493        -0.366814      0.153696      0.368096
      3.69474      5.23017      7.41493        -0.366814     -0.153696      0.368096
      9.23560      5.25611      0.61020         0.133453     -0.082894      0.121943
      9.23560     10.79949      0.61020         0.133453      0.082894      0.121943
      4.77993      2.96202      0.86497        -0.087935     -0.158574     -0.239399
      4.77993     13.09358      0.86497        -0.087935      0.158574     -0.239399
      1.88583      8.02780      5.25507        -0.147478      0.000000     -0.188873
      7.97260      8.02780      8.64915         0.059089      0.000000      0.069402
      2.84784     14.10383      6.27260        -0.018335     -0.029565      0.109569
      2.84784      1.95177      6.27260        -0.018335      0.029565      0.109569
      6.78806      0.00000      4.35505        -0.323610      0.000000      0.454257
      0.38154      0.00000      2.45947        -0.103765      0.000000     -0.164848
      5.66480      6.18274      3.38905        -0.036775     -0.134394     -0.069400
      5.66480      9.87286      3.38905        -0.036775      0.134394     -0.069400
      4.06393     11.92665      8.39092        -0.100247     -0.217329      0.131348
      4.06393      4.12895      8.39092        -0.100247      0.217329      0.131348
      8.85841     12.11724      7.90195        -0.149521      0.089924      0.069665
      8.85841      3.93836      7.90195        -0.149521     -0.089924      0.069665
      7.01901     13.43675      7.00104         0.047314     -0.049019      0.306380
      7.01901      2.61885      7.00104         0.047314      0.049019      0.306380
      8.93398     14.52386      8.03099        -0.238738      0.362788      0.156736
      8.93398      1.53174      8.03099        -0.238738     -0.362788      0.156736
      4.05295      9.51856      8.08291        -0.089440      0.054491     -0.139509
      4.05295      6.53704      8.08291        -0.089440     -0.054491     -0.139509
      2.20875     10.87194      7.24655         0.032693     -0.023436      0.101432
      2.20875      5.18366      7.24655         0.032693      0.023436      0.101432
      9.22012     13.44861      5.86696        -0.376728      0.100472      0.371553
      9.22012      2.60699      5.86696        -0.376728     -0.100472      0.371553
      4.42965     10.97745      6.18582         0.191131     -0.058956     -0.329853
      4.42965      5.07815      6.18582         0.191131      0.058956     -0.329853
      1.39089      8.02780      8.12938        -0.095898      0.000000      0.203739
      7.88468     11.04361      4.87733        -0.056925     -0.273731     -0.120317
      7.88468      5.01199      4.87733        -0.056925      0.273731     -0.120317
      1.71884     13.59439      8.98435         0.310629     -0.087501     -0.214978
      1.71884      2.46121      8.98435         0.310629      0.087501     -0.214978
      6.51981     10.59312      8.79873        -0.062247     -0.413074      0.149614
      6.51981      5.46248      8.79873        -0.062247      0.413074      0.149614
      1.08627     10.90782      4.51968         0.050762     -0.296737      0.035429
      1.08627      5.14778      4.51968         0.050762      0.296737      0.035429
      3.12942      8.02780      2.22405        -0.022061      0.000000      0.177383
      4.48913      4.29739      0.31185        -0.001397     -0.153849     -0.023686
      4.48913     11.75821      0.31185        -0.001397      0.153849     -0.023686
      9.09828      3.80322      0.91948        -0.105421     -0.098653     -0.097093
      9.09828     12.25238      0.91948        -0.105421      0.098653     -0.097093
      0.90140      5.52423     -0.07661         0.247762      0.030270     -0.151044
      0.90140     10.53137     -0.07661         0.247762     -0.030270     -0.151044
      8.10457      5.83200     -0.11497        -0.192700      0.027362      0.117986
      8.10457     10.22360     -0.11497        -0.192700     -0.027362      0.117986
      4.46841      1.87676     -0.08176        -0.006413      0.198411     -0.060550
      4.46841     14.17884     -0.08176        -0.006413     -0.198411     -0.060550
      6.23277      2.89080      1.20776         0.245322     -0.011724     -0.075090
      6.23277     13.16480      1.20776         0.245322      0.011724     -0.075090
      9.31439      5.87696      2.04217        -0.094223      0.374978      0.318438
      9.31439     10.17864      2.04217        -0.094223     -0.374978      0.318438
      3.98032      2.73653      2.13300        -0.210248      0.053386      0.402301
      3.98032     13.31907      2.13300        -0.210248     -0.053386      0.402301
      5.05765      8.02780     10.13267        -0.102100      0.000000      0.080881
      6.49075      0.00000      9.91975        -0.305037      0.000000     -0.117359
     -0.09838      0.00000     10.46112        -0.223273      0.000000      0.293686
      1.03085      2.92488      3.14935         0.110289     -0.012872      0.064868
      1.03085     13.13072      3.14935         0.110289      0.012872      0.064868
      5.93443     13.23610     10.13907         0.223076      0.269113     -0.135179
      5.93443      2.81950     10.13907         0.223076     -0.269113     -0.135179
      0.83962     10.64812     10.29606        -0.050253      0.281550     -0.150142
      0.83962      5.40748     10.29606        -0.050253     -0.281550     -0.150142
      7.73263      2.81601      3.13961        -0.147184     -0.100550     -0.263172
      7.73263     13.23959      3.13961        -0.147184      0.100550     -0.263172
      5.19758      0.00000      6.80122         0.172397      0.000000      0.105088
      1.49991      8.02780      7.12902         0.044601      0.000000     -0.343593
      0.41407      8.02780      8.29423         0.136247      0.000000      0.263918
      7.10139     10.53632      4.44737         0.173471      0.101977     -0.027590
      7.10139      5.51928      4.44737         0.173471     -0.101977     -0.027590
      8.43595     10.37355      5.31821        -0.010987      0.005097     -0.027269
      8.43595      5.68205      5.31821        -0.010987     -0.005097     -0.027269
      2.27619     13.83019      8.14112        -0.069106     -0.127700      0.060844
      2.27619      2.22541      8.14112        -0.069106      0.127700      0.060844
      0.90798     14.12831      8.82897        -0.266523      0.105963     -0.101209
      0.90798      1.92729      8.82897        -0.266523     -0.105963     -0.101209
      7.22554      9.89726      8.64108        -0.168392      0.336951     -0.028846
      7.22554      6.15834      8.64108        -0.168392     -0.336951     -0.028846
      5.68484     10.05999      8.85567         0.122550     -0.025761     -0.050763
      5.68484      5.99561      8.85567         0.122550      0.025761     -0.050763
      1.23650      9.93027      4.63050         0.053523      0.268307      0.040112
      1.23650      6.12533      4.63050         0.053523     -0.268307      0.040112
      1.60254     11.33731      5.22901        -0.139510     -0.097646     -0.039582
      1.60254      4.71829      5.22901        -0.139510      0.097646     -0.039582
      2.74252      8.02780      3.12738         0.136721      0.000000     -0.143752
      4.10001      8.02780      2.36525        -0.099574      0.000000      0.118326
      5.07698      8.02780     11.10514         0.090105      0.000000      0.045274
      5.98722      8.02780      9.78453         0.024198      0.000000      0.113675
      5.41049      0.00000      7.74932        -0.104974      0.000000     -0.056723
     -0.20404      0.00000     11.43695        -0.051580      0.000000     -0.467841
      5.51403      0.00000      9.86605         0.533509      0.000000     -0.113669
      0.85643      0.00000     10.27976         0.158301      0.000000      0.021474
      1.76420      2.76833      3.76497         0.111164      0.008569      0.010634
      1.76420     13.28727      3.76497         0.111164     -0.008569      0.010634
      0.91422      2.08557      2.64425        -0.081556     -0.161060     -0.134650
      0.91422     13.97003      2.64425        -0.081556      0.161060     -0.134650
      5.19928     13.00987     10.73915         0.145702      0.118356     -0.109228
      5.19928      3.04573     10.73915         0.145702     -0.118356     -0.109228
      6.23946     14.17010     10.30547        -0.199872      0.038536     -0.011043
      6.23946      1.88550     10.30547        -0.199872     -0.038536     -0.011043
      9.59953     10.37121     10.70329        -0.239883      0.033594     -0.058776
      9.59953      5.68439     10.70329        -0.239883     -0.033594     -0.058776
      1.47686      9.92805     10.54786         0.348042     -0.317791     -0.028698
      1.47686      6.12755     10.54786         0.348042      0.317791     -0.028698
      8.14344      1.94153      2.98965         0.057183      0.100310      0.001594
      8.14344     14.11407      2.98965         0.057183     -0.100310      0.001594
      7.10480      2.91988      2.26246         0.167347     -0.111757      0.316351
      7.10480     13.13572      2.26246         0.167347      0.111757      0.316351
      6.03651      0.00000      5.49105         0.322894      0.000000     -0.214839
      4.21532      0.00000      6.68032         0.098000      0.000000      0.064535
 -----------------------------------------------------------------------------------
    total drift:                                0.026921      0.000000      0.013568


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -664.7328243887 eV

  energy  without entropy=     -664.6623129917  energy(sigma->0) =     -664.69756869
 
 d Force = 0.2354540E-01[-0.593E-02, 0.530E-01]  d Energy = 0.2502323E-01-0.148E-02
 d Force = 0.3460897E+03[ 0.347E+03, 0.345E+03]  d Ewald  = 0.3460921E+03-0.231E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1309240E+00  (-0.1337120E+02)
 number of electron     559.9999895 magnetization 
 augmentation part       34.4858740 magnetization 

  free energy =  -0.656040957232E+03  energy without entropy=  -0.655962942893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.7166060E+00  (-0.5607074E+00)
 number of electron     559.9999896 magnetization 
 augmentation part       34.9085246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4182
  0.4182

  free energy =  -0.656757563273E+03  energy without entropy=  -0.656757532589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3329436E+00  (-0.4449031E+00)
 number of electron     559.9999893 magnetization 
 augmentation part       34.4314582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4694
  0.7172  0.2217

  free energy =  -0.656424619721E+03  energy without entropy=  -0.656359083571E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1155077E+00  (-0.3571982E+00)
 number of electron     559.9999899 magnetization 
 augmentation part       34.4325353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4256
  0.9088  0.2081  0.1598

  free energy =  -0.656540127465E+03  energy without entropy=  -0.656486266566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1982242E+00  (-0.1136939E+00)
 number of electron     559.9999896 magnetization 
 augmentation part       34.6510161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  1.1455  1.1455  0.1720  0.1720

  free energy =  -0.656341903234E+03  energy without entropy=  -0.656290558550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1614967E-01  (-0.8216805E-01)
 number of electron     559.9999895 magnetization 
 augmentation part       34.4250934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  1.9575  1.0198  0.6886  0.1671  0.1671

  free energy =  -0.656358052906E+03  energy without entropy=  -0.656285424672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1185951E-01  (-0.5758013E-01)
 number of electron     559.9999892 magnetization 
 augmentation part       34.5097095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.1590  1.0142  0.5316  0.5316  0.1683  0.1683

  free energy =  -0.656346193399E+03  energy without entropy=  -0.656278516095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2092674E-01  (-0.1630939E-01)
 number of electron     559.9999895 magnetization 
 augmentation part       34.6155611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.4218  0.9153  0.9153  0.4535  0.4535  0.1683  0.1683

  free energy =  -0.656325266662E+03  energy without entropy=  -0.656269097894E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.6398422E-02  (-0.1027194E-02)
 number of electron     559.9999895 magnetization 
 augmentation part       34.5737270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8270
  2.4099  1.0915  1.0915  0.6786  0.5040  0.5040  0.1684  0.1684

  free energy =  -0.656318868240E+03  energy without entropy=  -0.656252364472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5994108E-03  (-0.3995588E-03)
 number of electron     559.9999895 magnetization 
 augmentation part       34.5737270 magnetization 

  free energy =  -0.656318268829E+03  energy without entropy=  -0.656244883205E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3725       2 -39.1856       3 -38.5113       4 -38.5113       5 -39.1333
       6 -37.5006       7 -37.2591       8 -37.2591       9 -42.0226      10 -42.0226
      11 -45.1408      12 -45.1408      13 -45.3671      14 -44.5644      15 -45.1149
      16 -45.1149      17-100.3174      18-100.3174      19-100.1303      20-100.1303
      21 -96.1818      22 -96.1818      23 -96.1493      24 -96.1493      25 -97.6746
      26 -98.7037      27 -97.2663      28 -97.2663      29 -98.4236      30 -96.2113
      31 -96.1692      32 -96.1692      33 -79.8360      34 -79.8360      35 -80.0583
      36 -80.0583      37 -80.1165      38 -80.1165      39 -80.2435      40 -80.2435
      41 -79.8887      42 -79.8887      43 -79.9685      44 -79.9685      45 -79.4369
      46 -79.4369      47 -79.3287      48 -79.3287      49 -79.8409      50 -78.6473
      51 -78.6473      52 -80.3933      53 -80.3933      54 -80.5292      55 -80.5292
      56 -78.9160      57 -78.9160      58 -77.7096      59 -75.8655      60 -75.8655
      61 -76.0105      62 -76.0105      63 -75.9136      64 -75.9136      65 -75.9250
      66 -75.9250      67 -75.7521      68 -75.7521      69 -76.1966      70 -76.1966
      71 -76.0446      72 -76.0446      73 -75.8938      74 -75.8938      75 -80.7946
      76 -79.6809      77 -82.1526      78 -78.5089      79 -78.5089      80 -81.5190
      81 -81.5190      82 -81.4718      83 -81.4718      84 -77.4066      85 -77.4066
      86 -79.7764      87 -42.6503      88 -43.3749      89 -41.3518      90 -41.3518
      91 -42.8312      92 -42.8312      93 -42.8675      94 -42.8675      95 -44.0291
      96 -44.0291      97 -43.7293      98 -43.7293      99 -44.0403     100 -44.0403
     101 -42.3029     102 -42.3029     103 -42.8545     104 -42.8545     105 -41.7611
     106 -41.5128     107 -44.6268     108 -44.1210     109 -44.1418     110 -45.8653
     111 -44.3887     112 -45.8381     113 -42.5161     114 -42.5161     115 -41.6879
     116 -41.6879     117 -45.3932     118 -45.3932     119 -44.6216     120 -44.6216
     121 -45.1227     122 -45.1227     123 -44.3953     124 -44.3953     125 -41.4968
     126 -41.4968     127 -39.6158     128 -39.6158     129 -41.5097     130 -42.9271
 
 
 
 E-fermi :  -2.0772     XC(G=0):  -4.2087     alpha+bet : -3.1975

 Fermi energy:        -2.0772068490

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9220      2.00000
      2     -31.8680      2.00000
      3     -31.2433      2.00000
      4     -31.2433      2.00000
      5     -30.2250      2.00000
      6     -30.0859      2.00000
      7     -30.0020      2.00000
      8     -30.0007      2.00000
      9     -28.6532      2.00000
     10     -28.6481      2.00000
     11     -28.5690      2.00000
     12     -28.5642      2.00000
     13     -26.7329      2.00000
     14     -26.0790      2.00000
     15     -26.0647      2.00000
     16     -25.9825      2.00000
     17     -25.9813      2.00000
     18     -25.4037      2.00000
     19     -25.1925      2.00000
     20     -25.1564      2.00000
     21     -25.0239      2.00000
     22     -25.0203      2.00000
     23     -24.6620      2.00000
     24     -24.6619      2.00000
     25     -24.6061      2.00000
     26     -24.6035      2.00000
     27     -24.5912      2.00000
     28     -24.5894      2.00000
     29     -24.5525      2.00000
     30     -24.5438      2.00000
     31     -24.4742      2.00000
     32     -24.4697      2.00000
     33     -24.4249      2.00000
     34     -24.3999      2.00000
     35     -24.3958      2.00000
     36     -24.3691      2.00000
     37     -24.2983      2.00000
     38     -24.2975      2.00000
     39     -24.2485      2.00000
     40     -24.2366      2.00000
     41     -23.6257      2.00000
     42     -23.6220      2.00000
     43     -23.5628      2.00000
     44     -23.2420      2.00000
     45     -23.2417      2.00000
     46     -23.1496      2.00000
     47     -23.1470      2.00000
     48     -22.4761      2.00000
     49     -22.0461      2.00000
     50     -22.0442      2.00000
     51     -20.6612      2.00000
     52     -20.6605      2.00000
     53     -20.5305      2.00000
     54     -20.5285      2.00000
     55     -20.4703      2.00000
     56     -20.4703      2.00000
     57     -20.4341      2.00000
     58     -20.4294      2.00000
     59     -20.2359      2.00000
     60     -20.2334      2.00000
     61     -20.0321      2.00000
     62     -20.0311      2.00000
     63     -18.4651      2.00000
     64     -18.3231      2.00000
     65     -17.3643      2.00000
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    298       1.5129      0.00000
    299       1.6217      0.00000
    300       1.8001      0.00000
    301       1.8883      0.00000
    302       2.0521      0.00000
    303       2.0587      0.00000
    304       2.0813      0.00000
    305       2.1738      0.00000
    306       2.2539      0.00000
    307       2.2881      0.00000
    308       2.3009      0.00000
    309       2.3828      0.00000
    310       2.4535      0.00000
    311       2.4898      0.00000
    312       2.5582      0.00000
    313       2.6221      0.00000
    314       2.6697      0.00000
    315       2.6718      0.00000
    316       2.7099      0.00000
    317       2.7311      0.00000
    318       2.7334      0.00000
    319       2.8099      0.00000
    320       2.8197      0.00000
    321       2.8881      0.00000
    322       2.9123      0.00000
    323       2.9896      0.00000
    324       3.0024      0.00000
    325       3.0397      0.00000
    326       3.0505      0.00000
    327       3.0658      0.00000
    328       3.1164      0.00000
    329       3.1583      0.00000
    330       3.2175      0.00000
    331       3.2448      0.00000
    332       3.2539      0.00000
    333       3.2991      0.00000
    334       3.3261      0.00000
    335       3.3437      0.00000
    336       3.4798      0.00000
    337       3.4975      0.00000
    338       3.5026      0.00000
    339       3.5056      0.00000
    340       3.6335      0.00000
    341       3.6802      0.00000
    342       3.7001      0.00000
    343       3.7175      0.00000
    344       3.7339      0.00000
    345       3.7420      0.00000
    346       3.8343      0.00000
    347       3.8575      0.00000
    348       3.8711      0.00000
    349       3.9301      0.00000
    350       3.9335      0.00000
    351       4.0158      0.00000
    352       4.0265      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.644  -0.302  -0.000  -0.002   0.003  -0.000  -0.002   0.002
 -0.302  -1.860  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.000  -0.000 -17.270  -0.000  -0.000 -17.005  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.284  -0.003  -0.000 -17.018  -0.003
  0.003   0.004  -0.000  -0.003 -17.287  -0.000  -0.003 -17.022
 -0.000  -0.000 -17.005  -0.000  -0.000 -16.738  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.018  -0.003  -0.000 -16.750  -0.003
  0.002   0.004  -0.000  -0.003 -17.022  -0.000  -0.003 -16.754
 -0.000  -0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000  -0.003  -0.000  -0.000  -0.003  -0.000  -0.000
 -0.002  -0.000   0.000  -0.003  -0.002   0.000  -0.003  -0.002
 -0.003  -0.001  -0.000   0.003  -0.002  -0.000   0.003  -0.002
 -0.007  -0.002   0.000   0.000   0.003   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.038   0.056   0.000   0.038  -0.057   0.000   0.000   0.002   0.002   0.005
 -0.006   0.193   0.000   0.019  -0.132   0.000  -0.000   0.099   0.000   0.000  -0.007  -0.011  -0.015
  0.000   0.000   3.849   0.000   0.000  -1.739   0.000   0.000  -0.057   0.041   0.000   0.000   0.000
 -0.038   0.019   0.000   2.843  -0.379   0.000  -0.888   0.337   0.000   0.000   0.007  -0.011  -0.036
  0.056  -0.132   0.000  -0.379   2.610   0.000   0.337  -0.697   0.000   0.000   0.026  -0.025   0.005
  0.000   0.000  -1.739   0.000   0.000   1.645   0.000   0.000   0.046  -0.032   0.000   0.000   0.000
  0.038  -0.000   0.000  -0.888   0.337   0.000   0.943  -0.296   0.000   0.000  -0.001   0.005   0.031
 -0.057   0.099   0.000   0.337  -0.697   0.000  -0.296   0.792   0.000   0.000  -0.020   0.025  -0.010
  0.000   0.000  -0.057   0.000   0.000   0.046   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.041   0.000   0.000  -0.032   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.007   0.000   0.007   0.026   0.000  -0.001  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.011   0.000  -0.011  -0.025   0.000   0.005   0.025   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.015   0.000  -0.036   0.005   0.000   0.031  -0.010   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195471
  Edisp (eV):   -8.54518

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   94975.01902 93355.15971************    -0.00000    -0.00000    90.30776
  Hartree104024.44055103028.60651-91804.12492    -0.00000    -0.00000   176.23262
  E(xc)   -2501.14189 -2504.38782 -2503.67887     0.00000    -0.00000     0.97920
  Local  ************************189368.48389    -0.00000     0.00000  -259.28262
  n-local  -661.80811  -674.10274  -674.49319     0.00000     0.00000   -11.43277
  augment   147.63852   160.13467   161.26159    -0.00000    -0.00000    -1.53278
  Kinetic 10094.44263 10302.11352 10279.02584    -0.00000    -0.00000     5.10570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.68125    -9.01288    -7.17101    -0.00000     0.00000     0.14242
  -------------------------------------------------------------------------------------
  Total       3.28718     3.91744    -6.39790     0.00000     0.00000     0.51954
  in kB       1.42941     1.70347    -2.78208     0.00000     0.00000     0.22592
  external pressure =        0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E+03 -.101E-11 0.872E+03   -.130E+03 -.298E-12 -.873E+03   -.140E+01 0.000E+00 0.839E+00   -.217E-01 -.116E-11 -.270E+00
   -.141E+03 -.261E-11 -.572E+02   0.140E+03 -.177E-11 0.539E+02   0.561E+00 0.000E+00 0.366E+01   0.467E-01 -.559E-12 -.462E+00
   0.708E+02 -.797E+02 0.142E+03   -.708E+02 0.792E+02 -.145E+03   -.871E-01 0.346E+00 0.329E+01   0.127E-01 0.915E-01 -.481E+00
   0.708E+02 0.797E+02 0.142E+03   -.708E+02 -.792E+02 -.145E+03   -.871E-01 -.346E+00 0.329E+01   0.127E-01 -.915E-01 -.481E+00
   -.101E+03 -.793E-12 0.960E+01   0.102E+03 0.894E-12 -.116E+02   -.944E+00 0.000E+00 0.238E+01   0.426E-02 0.477E-12 -.348E+00
   0.115E+03 0.303E-11 0.888E+03   -.114E+03 0.311E-12 -.891E+03   -.134E+01 0.000E+00 0.250E+01   0.167E+00 0.540E-12 -.329E+00
   -.574E+02 -.931E+02 0.798E+03   0.578E+02 0.931E+02 -.801E+03   -.483E+00 0.142E+00 0.315E+01   0.926E-01 -.171E+00 -.382E+00
   -.574E+02 0.931E+02 0.798E+03   0.578E+02 -.931E+02 -.801E+03   -.483E+00 -.142E+00 0.315E+01   0.926E-01 0.171E+00 -.382E+00
   0.582E+01 0.639E+01 0.870E+02   -.593E+01 -.638E+01 -.887E+02   0.100E+00 0.101E+00 0.153E+01   -.787E-02 0.258E-01 -.926E-01
   0.582E+01 -.639E+01 0.870E+02   -.593E+01 0.638E+01 -.887E+02   0.100E+00 -.101E+00 0.153E+01   -.787E-02 -.258E-01 -.926E-01
   0.896E+01 0.171E+02 -.224E+03   -.898E+01 -.163E+02 0.223E+03   0.499E-01 -.832E+00 0.986E+00   -.145E-01 0.725E-01 -.732E-01
   0.896E+01 -.171E+02 -.224E+03   -.898E+01 0.163E+02 0.223E+03   0.499E-01 0.832E+00 0.986E+00   -.145E-01 -.725E-01 -.732E-01
   0.208E+02 0.276E-12 -.219E+03   -.205E+02 0.250E-12 0.219E+03   -.325E+00 0.000E+00 0.271E+00   -.363E-02 0.115E-13 -.378E-01
   0.304E+02 -.242E-12 -.279E+03   -.307E+02 0.331E-11 0.278E+03   0.370E+00 0.000E+00 0.141E+01   0.518E-01 0.351E-13 -.113E+00
   -.103E+01 -.212E+02 -.184E+03   0.770E+00 0.201E+02 0.185E+03   0.325E+00 0.921E+00 -.624E+00   0.624E-02 0.396E-01 -.558E-01
   -.103E+01 0.212E+02 -.184E+03   0.770E+00 -.201E+02 0.185E+03   0.325E+00 -.921E+00 -.624E+00   0.624E-02 -.396E-01 -.558E-01
   0.233E+02 0.569E+01 -.361E+03   -.198E+02 -.663E+01 0.353E+03   -.374E+01 0.760E+00 0.820E+01   -.153E-01 0.798E-01 -.213E+00
   0.233E+02 -.569E+01 -.361E+03   -.198E+02 0.663E+01 0.353E+03   -.374E+01 -.760E+00 0.820E+01   -.153E-01 -.798E-01 -.213E+00
   0.187E+02 -.866E+01 -.397E+03   -.160E+02 0.985E+01 0.393E+03   -.279E+01 -.141E+01 0.467E+01   0.536E-01 0.179E+00 -.305E+00
   0.187E+02 0.866E+01 -.397E+03   -.160E+02 -.985E+01 0.393E+03   -.279E+01 0.141E+01 0.467E+01   0.536E-01 -.179E+00 -.305E+00
   0.106E+02 -.202E+01 0.755E+03   -.103E+02 0.156E+01 -.759E+03   -.166E+00 0.603E+00 0.501E+01   -.186E-01 -.987E-01 -.134E+00
   0.106E+02 0.202E+01 0.755E+03   -.103E+02 -.156E+01 -.759E+03   -.166E+00 -.603E+00 0.501E+01   -.186E-01 0.987E-01 -.134E+00
   -.214E+01 0.319E+02 0.717E+03   0.624E+00 -.317E+02 -.720E+03   0.139E+01 -.295E+00 0.301E+01   0.788E-01 -.131E-01 -.288E+00
   -.214E+01 -.319E+02 0.717E+03   0.624E+00 0.317E+02 -.720E+03   0.139E+01 0.295E+00 0.301E+01   0.788E-01 0.131E-01 -.288E+00
   0.104E+03 -.116E-11 0.243E+02   -.103E+03 -.131E-11 -.243E+02   -.367E+00 0.000E+00 0.155E+00   0.330E-02 -.358E-12 -.397E+00
   -.657E+02 0.303E-11 -.669E+03   0.663E+02 -.139E-11 0.669E+03   -.309E+00 0.000E+00 0.148E+00   -.119E+00 0.300E-12 -.224E+00
   -.514E+02 -.958E+02 -.196E+03   0.517E+02 0.957E+02 0.195E+03   -.305E+00 0.114E+00 0.990E+00   0.155E-01 0.727E-01 -.259E+00
   -.514E+02 0.958E+02 -.196E+03   0.517E+02 -.957E+02 0.195E+03   -.305E+00 -.114E+00 0.990E+00   0.155E-01 -.727E-01 -.259E+00
   0.262E+02 0.519E-12 0.250E+03   -.242E+02 0.612E-12 -.253E+03   -.226E+01 0.000E+00 0.382E+01   -.232E-01 0.327E-12 -.301E+00
   0.275E+02 -.114E-11 0.657E+03   -.280E+02 0.290E-12 -.658E+03   0.432E+00 0.000E+00 0.684E+00   -.895E-02 0.392E-12 -.218E+00
   -.806E+01 -.708E+02 0.372E+03   0.759E+01 0.710E+02 -.373E+03   0.428E+00 -.181E+00 0.980E+00   -.671E-02 -.971E-01 -.331E+00
   -.806E+01 0.708E+02 0.372E+03   0.759E+01 -.710E+02 -.373E+03   0.428E+00 0.181E+00 0.980E+00   -.671E-02 0.971E-01 -.331E+00
   -.294E+02 -.217E+03 -.761E+03   0.295E+02 0.246E+03 0.790E+03   -.249E+00 -.299E+02 -.281E+02   0.509E-01 0.191E+00 -.184E+00
   -.294E+02 0.217E+03 -.761E+03   0.295E+02 -.246E+03 0.790E+03   -.249E+00 0.299E+02 -.281E+02   0.509E-01 -.191E+00 -.184E+00
   -.355E+02 0.257E+03 -.624E+03   0.355E+02 -.291E+03 0.642E+03   0.761E-01 0.348E+02 -.180E+02   -.443E-01 0.127E+00 -.201E+00
   -.355E+02 -.257E+03 -.624E+03   0.355E+02 0.291E+03 0.642E+03   0.761E-01 -.348E+02 -.180E+02   -.443E-01 -.127E+00 -.201E+00
   0.259E+03 -.406E+02 -.303E+03   -.297E+03 0.491E+02 0.291E+03   0.385E+02 -.866E+01 0.132E+02   -.129E-01 0.703E-01 -.192E+00
   0.259E+03 0.406E+02 -.303E+03   -.297E+03 -.491E+02 0.291E+03   0.385E+02 0.866E+01 0.132E+02   -.129E-01 -.703E-01 -.192E+00
   -.512E+02 -.174E+03 -.642E+03   0.655E+02 0.196E+03 0.660E+03   -.145E+02 -.227E+02 -.180E+02   -.167E-01 0.682E-01 -.147E+00
   -.512E+02 0.174E+03 -.642E+03   0.655E+02 -.196E+03 0.660E+03   -.145E+02 0.227E+02 -.180E+02   -.167E-01 -.682E-01 -.147E+00
   -.431E+02 0.185E+03 -.619E+03   0.560E+02 -.217E+03 0.633E+03   -.132E+02 0.322E+02 -.141E+02   0.169E+00 0.167E+00 -.397E+00
   -.431E+02 -.185E+03 -.619E+03   0.560E+02 0.217E+03 0.633E+03   -.132E+02 -.322E+02 -.141E+02   0.169E+00 -.167E+00 -.397E+00
   0.258E+03 0.158E+02 -.332E+03   -.298E+03 -.200E+02 0.318E+03   0.393E+02 0.407E+01 0.147E+02   -.179E-02 0.183E+00 -.336E+00
   0.258E+03 -.158E+02 -.332E+03   -.298E+03 0.200E+02 0.318E+03   0.393E+02 -.407E+01 0.147E+02   -.179E-02 -.183E+00 -.336E+00
   -.126E+03 -.261E+02 0.857E+02   0.152E+03 0.278E+02 -.134E+03   -.262E+02 -.166E+01 0.487E+02   -.230E-01 0.684E-01 -.231E+00
   -.126E+03 0.261E+02 0.857E+02   0.152E+03 -.278E+02 -.134E+03   -.262E+02 0.166E+01 0.487E+02   -.230E-01 -.684E-01 -.231E+00
   -.133E+03 -.248E+02 0.530E+02   0.158E+03 0.293E+02 -.978E+02   -.255E+02 -.460E+01 0.453E+02   0.423E-01 0.118E+00 -.286E+00
   -.133E+03 0.248E+02 0.530E+02   0.158E+03 -.293E+02 -.978E+02   -.255E+02 0.460E+01 0.453E+02   0.423E-01 -.118E+00 -.286E+00
   0.911E+02 -.241E-12 -.573E+03   -.688E+02 -.120E-11 0.592E+03   -.220E+02 0.000E+00 -.191E+02   -.205E+00 0.578E-13 -.606E+00
   0.979E+01 0.928E+02 -.233E+01   -.106E+02 -.535E+02 0.200E+01   0.855E+00 -.396E+02 0.530E+00   -.233E-02 0.796E-01 -.293E+00
   0.979E+01 -.928E+02 -.233E+01   -.106E+02 0.535E+02 0.200E+01   0.855E+00 0.396E+02 0.530E+00   -.233E-02 -.796E-01 -.293E+00
   -.933E+02 -.451E+02 -.798E+03   0.109E+03 0.291E+02 0.828E+03   -.162E+02 0.160E+02 -.301E+02   -.627E-02 0.132E+00 -.131E+00
   -.933E+02 0.451E+02 -.798E+03   0.109E+03 -.291E+02 0.828E+03   -.162E+02 -.160E+02 -.301E+02   -.627E-02 -.132E+00 -.131E+00
   -.106E+03 -.178E+01 -.681E+03   0.114E+03 0.325E+02 0.687E+03   -.822E+01 -.308E+02 -.611E+01   0.251E-01 0.107E+00 -.154E+00
   -.106E+03 0.178E+01 -.681E+03   0.114E+03 -.325E+02 0.687E+03   -.822E+01 0.308E+02 -.611E+01   0.251E-01 -.107E+00 -.154E+00
   0.111E+02 0.535E+02 0.103E+03   -.314E+02 -.386E+02 -.132E+03   0.203E+02 -.151E+02 0.287E+02   0.130E-01 0.638E-01 -.309E+00
   0.111E+02 -.535E+02 0.103E+03   -.314E+02 0.386E+02 -.132E+03   0.203E+02 0.151E+02 0.287E+02   0.130E-01 -.638E-01 -.309E+00
   0.187E+01 -.283E-13 0.573E+03   -.232E+02 -.365E-12 -.613E+03   0.213E+02 0.000E+00 0.403E+02   0.344E-01 -.845E-12 -.226E+00
   0.234E+02 -.259E+03 0.914E+03   -.301E+02 0.303E+03 -.935E+03   0.660E+01 -.430E+02 0.209E+02   0.652E-01 -.190E+00 -.231E-01
   0.234E+02 0.259E+03 0.914E+03   -.301E+02 -.303E+03 -.935E+03   0.660E+01 0.430E+02 0.209E+02   0.652E-01 0.190E+00 -.231E-01
   0.453E+01 0.327E+03 0.730E+03   -.868E+01 -.372E+03 -.726E+03   0.411E+01 0.457E+02 -.403E+01   -.342E-01 -.275E-01 -.993E-01
   0.453E+01 -.327E+03 0.730E+03   -.868E+01 0.372E+03 -.726E+03   0.411E+01 -.457E+02 -.403E+01   -.342E-01 0.275E-01 -.993E-01
   -.236E+03 -.670E+02 0.977E+03   0.277E+03 0.763E+02 -.100E+04   -.407E+02 -.924E+01 0.261E+02   -.714E-02 -.667E-01 -.254E-01
   -.236E+03 0.670E+02 0.977E+03   0.277E+03 -.763E+02 -.100E+04   -.407E+02 0.924E+01 0.261E+02   -.714E-02 0.667E-01 -.254E-01
   0.236E+03 -.912E+02 0.961E+03   -.275E+03 0.108E+03 -.988E+03   0.388E+02 -.163E+02 0.269E+02   -.330E-01 -.118E+00 -.611E-02
   0.236E+03 0.912E+02 0.961E+03   -.275E+03 -.108E+03 -.988E+03   0.388E+02 0.163E+02 0.269E+02   -.330E-01 0.118E+00 -.611E-02
   0.415E+02 0.213E+03 0.101E+04   -.499E+02 -.247E+03 -.104E+04   0.837E+01 0.336E+02 0.342E+02   0.527E-01 0.823E-01 0.501E-01
   0.415E+02 -.213E+03 0.101E+04   -.499E+02 0.247E+03 -.104E+04   0.837E+01 -.336E+02 0.342E+02   0.527E-01 -.823E-01 0.501E-01
   -.225E+03 0.907E+02 0.673E+03   0.265E+03 -.936E+02 -.675E+03   -.394E+02 0.285E+01 0.106E+01   -.133E+00 -.222E-01 -.185E+00
   -.225E+03 -.907E+02 0.673E+03   0.265E+03 0.936E+02 -.675E+03   -.394E+02 -.285E+01 0.106E+01   -.133E+00 0.222E-01 -.185E+00
   0.419E+00 -.182E+03 0.290E+03   0.236E+01 0.204E+03 -.263E+03   -.287E+01 -.219E+02 -.267E+02   -.192E-01 -.938E-01 -.243E+00
   0.419E+00 0.182E+03 0.290E+03   0.236E+01 -.204E+03 -.263E+03   -.287E+01 0.219E+02 -.267E+02   -.192E-01 0.938E-01 -.243E+00
   0.158E+03 0.999E+02 0.306E+03   -.181E+03 -.106E+03 -.274E+03   0.230E+02 0.631E+01 -.315E+02   0.119E+00 -.149E-01 -.383E+00
   0.158E+03 -.999E+02 0.306E+03   -.181E+03 0.106E+03 -.274E+03   0.230E+02 -.631E+01 -.315E+02   0.119E+00 0.149E-01 -.383E+00
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 -----------------------------------------------------------------------------------------------
   0.317E+02 0.636E-10 -.307E+03   -.298E-12 -.920E-13 -.661E-12   -.321E+02 0.000E+00 0.326E+03   0.421E+00 0.401E-11 -.194E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.43677      8.02780      1.35361         0.082345      0.000000     -0.135771
      4.92605      8.02780      5.55680         0.088964      0.000000      0.091510
      5.33226     12.96654      4.28343         0.008229     -0.031885     -0.005392
      5.33226      3.08906      4.28343         0.008229      0.031885     -0.005392
      0.59519      0.00000      5.32120        -0.051428      0.000000      0.075920
      3.30748      0.00000      1.32512         0.009272      0.000000     -0.264524
      2.71661      5.38556      1.82738        -0.075668     -0.150355     -0.126462
      2.71661     10.67004      1.82738        -0.075668      0.150355     -0.126462
      9.12097     11.76236      3.20495        -0.013377      0.175827     -0.160650
      9.12097      4.29324      3.20495        -0.013377     -0.175827     -0.160650
      1.06291     11.71281      8.58661         0.010513     -0.025711      0.046151
      1.06291      4.34279      8.58661         0.010513      0.025711      0.046151
      8.09088      0.00000      8.87841        -0.081001      0.000000      0.386627
      3.14608      8.02780      9.08388         0.123061      0.000000      0.267329
      5.95561     12.39216      8.26446         0.082960     -0.074605      0.083565
      5.95561      3.66344      8.26446         0.082960      0.074605      0.083565
      8.52025     13.36411      7.11633        -0.210031     -0.055919      0.423317
      8.52025      2.69149      7.11633        -0.210031      0.055919      0.423317
      3.68799     10.83145      7.43082        -0.051087     -0.109286     -0.160438
      3.68799      5.22415      7.43082        -0.051087      0.109286     -0.160438
      9.23072      5.25190      0.59547         0.050593      0.050557      0.511717
      9.23072     10.80370      0.59547         0.050593     -0.050557      0.511717
      4.78585      2.96319      0.85490        -0.042104     -0.143921      0.098883
      4.78585     13.09241      0.85490        -0.042104      0.143921      0.098883
      1.89234      8.02780      5.25283        -0.153513      0.000000     -0.148962
      7.96778      8.02780      8.69468         0.119207      0.000000      0.077968
      2.85210     14.10389      6.28059        -0.021782     -0.032957      0.096455
      2.85210      1.95171      6.28059        -0.021782      0.032957      0.096455
      6.78302      0.00000      4.37087        -0.276082      0.000000      0.404694
      0.36863      0.00000      2.46747        -0.094562      0.000000     -0.172227
      5.66488      6.18563      3.39456        -0.050428     -0.130731     -0.069499
      5.66488      9.86997      3.39456        -0.050428      0.130731     -0.069499
      4.05428     11.92460      8.41150        -0.061759     -0.141595      0.189714
      4.05428      4.13100      8.41150        -0.061759      0.141595      0.189714
      8.85683     12.11514      7.90766        -0.046399      0.151941     -0.021452
      8.85683      3.94046      7.90766        -0.046399     -0.151941     -0.021452
      7.01614     13.43277      7.01139         0.276964     -0.041428      0.198334
      7.01614      2.62283      7.01139         0.276964      0.041428      0.198334
      8.92892     14.53193      8.03702        -0.224701      0.052913     -0.065468
      8.92892      1.52367      8.03702        -0.224701     -0.052913     -0.065468
      4.04044      9.51612      8.09237        -0.103034      0.191309     -0.159506
      4.04044      6.53948      8.09237        -0.103034     -0.191309     -0.159506
      2.20616     10.87714      7.24628        -0.052032      0.022245      0.147841
      2.20616      5.17846      7.24628        -0.052032     -0.022245      0.147841
      9.21110     13.45052      5.87249         0.023453      0.107953     -0.258438
      9.21110      2.60508      5.87249         0.023453     -0.107953     -0.258438
      4.43772     10.98398      6.19864        -0.031503     -0.062189      0.140579
      4.43772      5.07162      6.19864        -0.031503      0.062189      0.140579
      1.38997      8.02780      8.13055         0.046925      0.000000     -0.017276
      7.89595     11.04371      4.86449         0.019320     -0.148459     -0.071609
      7.89595      5.01189      4.86449         0.019320      0.148459     -0.071609
      1.71252     13.59110      8.98530         0.002877      0.118337     -0.144102
      1.71252      2.46450      8.98530         0.002877     -0.118337     -0.144102
      6.51463     10.57842      8.80567        -0.212275      0.039152      0.175133
      6.51463      5.47718      8.80567        -0.212275     -0.039152      0.175133
      1.10006     10.90059      4.50318        -0.038479     -0.102426     -0.049463
      1.10006      5.15501      4.50318        -0.038479      0.102426     -0.049463
      3.14007      8.02780      2.22263         0.072352      0.000000      0.010920
      4.50609      4.30371      0.30834         0.005800     -0.050797     -0.096055
      4.50609     11.75189      0.30834         0.005800      0.050797     -0.096055
      9.11172      3.79786      0.92888        -0.071071      0.073359     -0.154214
      9.11172     12.25774      0.92888        -0.071071     -0.073359     -0.154214
      0.89376      5.53176     -0.09412         0.073040      0.009428     -0.087947
      0.89376     10.52384     -0.09412         0.073040     -0.009428     -0.087947
      8.07985      5.80287     -0.12337         0.011963     -0.033692      0.179104
      8.07985     10.25273     -0.12337         0.011963      0.033692      0.179104
      4.47434      1.88981     -0.10401        -0.025140      0.083881     -0.133497
      4.47434     14.16579     -0.10401        -0.025140     -0.083881     -0.133497
      6.23891      2.88347      1.21051         0.032685     -0.013090     -0.199843
      6.23891     13.17213      1.21051         0.032685      0.013090     -0.199843
      9.30373      5.89049      2.04122        -0.082453      0.207646     -0.198521
      9.30373     10.16511      2.04122        -0.082453     -0.207646     -0.198521
      3.97364      2.73672      2.12226        -0.100512      0.045332      0.181202
      3.97364     13.31888      2.12226        -0.100512     -0.045332      0.181202
      5.05617      8.02780     10.14002        -0.032255      0.000000      0.034841
      6.49694      0.00000      9.98076        -0.191448      0.000000     -0.251733
     -0.11827      0.00000     10.47514         0.111696      0.000000     -0.027454
      1.03236      2.93048      3.14033         0.159521     -0.185391      0.041324
      1.03236     13.12512      3.14033         0.159521      0.185391      0.041324
      5.94240     13.23822     10.13153         0.280880      0.248003     -0.249802
      5.94240      2.81738     10.13153         0.280880     -0.248003     -0.249802
      0.84471     10.64740     10.30164        -0.075436      0.274522     -0.126158
      0.84471      5.40820     10.30164        -0.075436     -0.274522     -0.126158
      7.73678      2.80780      3.13528         0.024983     -0.119503     -0.101634
      7.73678     13.24780      3.13528         0.024983      0.119503     -0.101634
      5.19264      0.00000      6.82792         0.194768      0.000000      0.008646
      1.50068      8.02780      7.12361         0.008527      0.000000     -0.134303
      0.41828      8.02780      8.30259         0.019964      0.000000      0.252572
      7.11134     10.54010      4.44490         0.088497      0.027688     -0.084190
      7.11134      5.51550      4.44490         0.088497     -0.027688     -0.084190
      8.44859     10.37615      5.30507         0.015485     -0.035786     -0.017863
      8.44859      5.67945      5.30507         0.015485      0.035786     -0.017863
      2.27139     13.82923      8.14911        -0.017408     -0.094281     -0.021607
      2.27139      2.22637      8.14911        -0.017408      0.094281     -0.021607
      0.89341     14.12739      8.82729        -0.018554     -0.051308     -0.073885
      0.89341      1.92821      8.82729        -0.018554      0.051308     -0.073885
      7.21632      9.88761      8.65906         0.009343      0.119364     -0.075751
      7.21632      6.16799      8.65906         0.009343     -0.119364     -0.075751
      5.67508     10.05932      8.86340         0.043096     -0.158904     -0.045947
      5.67508      5.99628      8.86340         0.043096      0.158904     -0.045947
      1.25335      9.92926      4.61962         0.073999      0.077334      0.063938
      1.25335      6.12634      4.61962         0.073999     -0.077334      0.063938
      1.60340     11.33848      5.21387        -0.076603     -0.073770      0.023782
      1.60340      4.71712      5.21387        -0.076603      0.073770      0.023782
      2.74734      8.02780      3.11850         0.036349      0.000000      0.038096
      4.10896      8.02780      2.37637        -0.096319      0.000000      0.100545
      5.07580      8.02780     11.11153         0.080580      0.000000      0.087050
      5.98866      8.02780      9.79274        -0.039120      0.000000      0.131144
      5.39741      0.00000      7.77540        -0.119213      0.000000      0.028512
     -0.23704      0.00000     11.44445        -0.018204      0.000000     -0.250029
      5.52653      0.00000      9.87940         0.366388      0.000000     -0.074847
      0.84338      0.00000     10.29300        -0.189717      0.000000      0.139480
      1.77340      2.77289      3.74824         0.068977      0.022121     -0.031902
      1.77340     13.28271      3.74824         0.068977     -0.022121     -0.031902
      0.91206      2.08936      2.63290        -0.057994     -0.037485     -0.053113
      0.91206     13.96624      2.63290        -0.057994      0.037485     -0.053113
      5.21877     12.99530     10.73589         0.085727      0.141314     -0.044000
      5.21877      3.06030     10.73589         0.085727     -0.141314     -0.044000
      6.22925     14.18083     10.28506        -0.182323      0.038659      0.072428
      6.22925      1.87477     10.28506        -0.182323     -0.038659      0.072428
      0.00217     10.36846     10.70838        -0.183816      0.028665     -0.074501
      0.00217      5.68714     10.70838        -0.183816     -0.028665     -0.074501
      1.48594      9.92609     10.54684         0.333888     -0.342864     -0.023480
      1.48594      6.12951     10.54684         0.333888      0.342864     -0.023480
      8.16199      1.94024      2.97595         0.002355      0.139260      0.001467
      8.16199     14.11536      2.97595         0.002355     -0.139260      0.001467
      7.11092      2.91669      2.27022         0.144882     -0.138417      0.226496
      7.11092     13.13891      2.27022         0.144882      0.138417      0.226496
      6.04226      0.00000      5.50558         0.277805      0.000000     -0.171646
      4.21156      0.00000      6.69752         0.096533      0.000000      0.082838
 -----------------------------------------------------------------------------------
    total drift:                               -0.003460      0.000000     -0.002655


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -664.8634464858 eV

  energy  without entropy=     -664.7900608617  energy(sigma->0) =     -664.82675367
 
 d Force = 0.1318267E+00[ 0.604E-01, 0.203E+00]  d Energy = 0.1306221E+00 0.120E-02
 d Force = 0.4806597E+03[ 0.482E+03, 0.480E+03]  d Ewald  = 0.4806643E+03-0.458E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.130622  1 .order   -0.131827   -0.203276   -0.060377
  (g-gl).g = 0.522E+00      g.g   = 0.583E+00  gl.gl    = 0.745E+00
 g(Force)  = 0.583E+00   g(Stress)= 0.000E+00 ortho     =-0.306E-01
 gamma     =   0.70116
 trial     =   0.36207
 opt step  =   0.51505  (harmonic =   0.51505) maximal distance =0.08678835
 next E    =  -664.877406   (d E  =  -0.14458)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3155297E-01  (-0.2388202E+01)
 number of electron     559.9999903 magnetization 
 augmentation part       34.5121334 magnetization 

  free energy =  -0.656287315274E+03  energy without entropy=  -0.656211772676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1431070E+00  (-0.1002781E+00)
 number of electron     559.9999905 magnetization 
 augmentation part       34.7870898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2537
  0.2537

  free energy =  -0.656430422274E+03  energy without entropy=  -0.656399685213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.6294760E-01  (-0.1779360E+00)
 number of electron     559.9999903 magnetization 
 augmentation part       34.4243776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4803
  0.8406  0.1200

  free energy =  -0.656367474677E+03  energy without entropy=  -0.656294160343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2090589E-01  (-0.8173120E-01)
 number of electron     559.9999900 magnetization 
 augmentation part       34.4927727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3886
  0.9469  0.1255  0.0932

  free energy =  -0.656388380568E+03  energy without entropy=  -0.656321490745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.5192721E-01  (-0.3019058E-01)
 number of electron     559.9999904 magnetization 
 augmentation part       34.5795627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6003
  1.0995  1.0995  0.1012  0.1012

  free energy =  -0.656336453357E+03  energy without entropy=  -0.656274024089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1001003E-02  (-0.8983205E-03)
 number of electron     559.9999903 magnetization 
 augmentation part       34.5245852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8478
  2.2548  1.0099  0.7723  0.1009  0.1009

  free energy =  -0.656335452354E+03  energy without entropy=  -0.656261414129E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.2229555E-03  (-0.2477687E-03)
 number of electron     559.9999903 magnetization 
 augmentation part       34.5245852 magnetization 

  free energy =  -0.656335229398E+03  energy without entropy=  -0.656264866460E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3668       2 -39.1649       3 -38.5039       4 -38.5039       5 -39.1377
       6 -37.5248       7 -37.2578       8 -37.2578       9 -42.0008      10 -42.0008
      11 -45.1316      12 -45.1316      13 -45.3455      14 -44.5522      15 -45.1032
      16 -45.1032      17-100.3106      18-100.3106      19-100.1207      20-100.1207
      21 -96.1921      22 -96.1921      23 -96.1605      24 -96.1605      25 -97.6555
      26 -98.6880      27 -97.2576      28 -97.2576      29 -98.4282      30 -96.2254
      31 -96.1478      32 -96.1478      33 -79.8493      34 -79.8493      35 -80.0493
      36 -80.0493      37 -80.0820      38 -80.0820      39 -80.1980      40 -80.1980
      41 -79.8645      42 -79.8645      43 -79.9651      44 -79.9651      45 -79.4916
      46 -79.4916      47 -79.2948      48 -79.2948      49 -79.8263      50 -78.6346
      51 -78.6346      52 -80.3852      53 -80.3852      54 -80.5168      55 -80.5168
      56 -78.9018      57 -78.9018      58 -77.7042      59 -75.8891      60 -75.8891
      61 -76.0330      62 -76.0330      63 -75.9353      64 -75.9353      65 -75.9476
      66 -75.9476      67 -75.7781      68 -75.7781      69 -76.2008      70 -76.2008
      71 -75.9989      72 -75.9989      73 -75.8872      74 -75.8872      75 -80.7759
      76 -79.6809      77 -82.1316      78 -78.5105      79 -78.5105      80 -81.4953
      81 -81.4953      82 -81.4668      83 -81.4668      84 -77.4084      85 -77.4084
      86 -79.7622      87 -42.6028      88 -43.3826      89 -41.3589      90 -41.3589
      91 -42.8215      92 -42.8215      93 -42.8805      94 -42.8805      95 -43.9740
      96 -43.9740      97 -43.7515      98 -43.7515      99 -44.0431     100 -44.0431
     101 -42.3083     102 -42.3083     103 -42.8505     104 -42.8505     105 -41.7754
     106 -41.5006     107 -44.6195     108 -44.0876     109 -44.1565     110 -45.8712
     111 -44.3887     112 -45.7902     113 -42.5108     114 -42.5108     115 -41.6809
     116 -41.6809     117 -45.3845     118 -45.3845     119 -44.5924     120 -44.5924
     121 -45.1149     122 -45.1149     123 -44.3846     124 -44.3846     125 -41.4889
     126 -41.4889     127 -39.6568     128 -39.6568     129 -41.5208     130 -42.9151
 
 
 
 E-fermi :  -2.0937     XC(G=0):  -4.2069     alpha+bet : -3.1975

 Fermi energy:        -2.0936969711

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9011      2.00000
      2     -31.8722      2.00000
      3     -31.2357      2.00000
      4     -31.2357      2.00000
      5     -30.2482      2.00000
      6     -30.0796      2.00000
      7     -30.0006      2.00000
      8     -29.9994      2.00000
      9     -28.6415      2.00000
     10     -28.6367      2.00000
     11     -28.5461      2.00000
     12     -28.5414      2.00000
     13     -26.7065      2.00000
     14     -26.0579      2.00000
     15     -26.0430      2.00000
     16     -25.9726      2.00000
     17     -25.9715      2.00000
     18     -25.3895      2.00000
     19     -25.1953      2.00000
     20     -25.1546      2.00000
     21     -25.0068      2.00000
     22     -25.0034      2.00000
     23     -24.7074      2.00000
     24     -24.7070      2.00000
     25     -24.6014      2.00000
     26     -24.5988      2.00000
     27     -24.5602      2.00000
     28     -24.5586      2.00000
     29     -24.5413      2.00000
     30     -24.5330      2.00000
     31     -24.4532      2.00000
     32     -24.4461      2.00000
     33     -24.3908      2.00000
     34     -24.3878      2.00000
     35     -24.3569      2.00000
     36     -24.3210      2.00000
     37     -24.2908      2.00000
     38     -24.2851      2.00000
     39     -24.2032      2.00000
     40     -24.1891      2.00000
     41     -23.6222      2.00000
     42     -23.6185      2.00000
     43     -23.5680      2.00000
     44     -23.2376      2.00000
     45     -23.2373      2.00000
     46     -23.1444      2.00000
     47     -23.1417      2.00000
     48     -22.4794      2.00000
     49     -22.0578      2.00000
     50     -22.0560      2.00000
     51     -20.6556      2.00000
     52     -20.6545      2.00000
     53     -20.5431      2.00000
     54     -20.5413      2.00000
     55     -20.4736      2.00000
     56     -20.4734      2.00000
     57     -20.4471      2.00000
     58     -20.4429      2.00000
     59     -20.2258      2.00000
     60     -20.2239      2.00000
     61     -19.9677      2.00000
     62     -19.9665      2.00000
     63     -18.4737      2.00000
     64     -18.3108      2.00000
     65     -17.3466      2.00000
     66     -16.8836      2.00000
     67     -16.8106      2.00000
     68     -16.0204      2.00000
     69     -16.0096      2.00000
     70     -15.9028      2.00000
     71     -15.4573      2.00000
     72     -15.4020      2.00000
     73     -15.3877      2.00000
     74     -15.2493      2.00000
     75     -15.2374      2.00000
     76     -15.1546      2.00000
     77     -14.8479      2.00000
     78     -14.7835      2.00000
     79     -14.7703      2.00000
     80     -14.7565      2.00000
     81     -14.7517      2.00000
     82     -14.7401      2.00000
     83     -14.7126      2.00000
     84     -14.5552      2.00000
     85     -14.5436      2.00000
     86     -14.4171      2.00000
     87     -14.3058      2.00000
     88     -14.1190      2.00000
     89     -14.0496      2.00000
     90     -13.8261      2.00000
     91     -13.7253      2.00000
     92     -13.7011      2.00000
     93     -13.6762      2.00000
     94     -13.6679      2.00000
     95     -13.6219      2.00000
     96     -13.5820      2.00000
     97     -13.5667      2.00000
     98     -13.5606      2.00000
     99     -13.5541      2.00000
    100     -13.5206      2.00000
    101     -13.5129      2.00000
    102     -13.4916      2.00000
    103     -13.4773      2.00000
    104     -13.3997      2.00000
    105     -13.1400      2.00000
    106     -12.9991      2.00000
    107     -12.6683      2.00000
    108     -12.5908      2.00000
    109     -12.5104      2.00000
    110     -12.4841      2.00000
    111     -12.2845      2.00000
    112     -12.2498      2.00000
    113     -12.1969      2.00000
    114     -12.1431      2.00000
    115     -12.1312      2.00000
    116     -11.9174      2.00000
    117     -11.8801      2.00000
    118     -11.8709      2.00000
    119     -11.6332      2.00000
    120     -11.6246      2.00000
    121     -11.5304      2.00000
    122     -11.2284      2.00000
    123     -11.2242      2.00000
    124     -11.1684      2.00000
    125     -11.1314      2.00000
    126     -11.1301      2.00000
    127     -11.1137      2.00000
    128     -11.0822      2.00000
    129     -11.0727      2.00000
    130     -11.0131      2.00000
    131     -10.9955      2.00000
    132     -10.9663      2.00000
    133     -10.9400      2.00000
    134     -10.9021      2.00000
    135     -10.7868      2.00000
    136     -10.7695      2.00000
    137     -10.4309      2.00000
    138     -10.3379      2.00000
    139     -10.3100      2.00000
    140     -10.2717      2.00000
    141     -10.1044      2.00000
    142     -10.0968      2.00000
    143     -10.0898      2.00000
    144     -10.0068      2.00000
    145      -9.9764      2.00000
    146      -9.8861      2.00000
    147      -9.3335      2.00000
    148      -9.3331      2.00000
    149      -9.2553      2.00000
    150      -9.2455      2.00000
    151      -9.0199      2.00000
    152      -8.9384      2.00000
    153      -8.9120      2.00000
    154      -8.9070      2.00000
    155      -8.8081      2.00000
    156      -8.7819      2.00000
    157      -8.7251      2.00000
    158      -8.6456      2.00000
    159      -8.5855      2.00000
    160      -8.5569      2.00000
    161      -8.5331      2.00000
    162      -8.4518      2.00000
    163      -8.4182      2.00000
    164      -8.4084      2.00000
    165      -8.3979      2.00000
    166      -8.3520      2.00000
    167      -8.3488      2.00000
    168      -8.2592      2.00000
    169      -8.2518      2.00000
    170      -8.1934      2.00000
    171      -8.1830      2.00000
    172      -8.1712      2.00000
    173      -8.1551      2.00000
    174      -8.1033      2.00000
    175      -8.0583      2.00000
    176      -8.0330      2.00000
    177      -7.9767      2.00000
    178      -7.9681      2.00000
    179      -7.9016      2.00000
    180      -7.7320      2.00000
    181      -7.6743      2.00000
    182      -7.6621      2.00000
    183      -7.6286      2.00000
    184      -7.5992      2.00000
    185      -7.5490      2.00000
    186      -7.5341      2.00000
    187      -7.4783      2.00000
    188      -7.4486      2.00000
    189      -7.4481      2.00000
    190      -7.4013      2.00000
    191      -7.3330      2.00000
    192      -7.3318      2.00000
    193      -7.2985      2.00000
    194      -7.2257      2.00000
    195      -7.2239      2.00000
    196      -7.2102      2.00000
    197      -7.2003      2.00000
    198      -7.1938      2.00000
    199      -7.1823      2.00000
    200      -6.8271      2.00000
    201      -6.8165      2.00000
    202      -6.7643      2.00000
    203      -6.7397      2.00000
    204      -6.5422      2.00000
    205      -6.5294      2.00000
    206      -6.5229      2.00000
    207      -6.5142      2.00000
    208      -6.4914      2.00000
    209      -6.4870      2.00000
    210      -6.3652      2.00000
    211      -6.3616      2.00000
    212      -6.3245      2.00000
    213      -6.3114      2.00000
    214      -6.2524      2.00000
    215      -6.2143      2.00000
    216      -6.1883      2.00000
    217      -6.1754      2.00000
    218      -6.0912      2.00000
    219      -6.0808      2.00000
    220      -6.0744      2.00000
    221      -5.9838      2.00000
    222      -5.7820      2.00000
    223      -5.7023      2.00000
    224      -5.6566      2.00000
    225      -5.6272      2.00000
    226      -5.4853      2.00000
    227      -5.4743      2.00000
    228      -5.4335      2.00000
    229      -5.3196      2.00000
    230      -5.2912      2.00000
    231      -5.2742      2.00000
    232      -5.2452      2.00000
    233      -5.2033      2.00000
    234      -5.1896      2.00000
    235      -5.1720      2.00000
    236      -4.8961      2.00000
    237      -4.7906      2.00000
    238      -4.7774      2.00000
    239      -4.7254      2.00000
    240      -4.6381      2.00000
    241      -4.6167      2.00000
    242      -4.5522      2.00000
    243      -4.4685      2.00000
    244      -4.4534      2.00000
    245      -4.4415      2.00000
    246      -4.3948      2.00000
    247      -4.3755      2.00000
    248      -4.3713      2.00000
    249      -4.2744      2.00000
    250      -4.2707      2.00000
    251      -4.2323      2.00000
    252      -4.2038      2.00000
    253      -4.0886      2.00000
    254      -4.0847      2.00000
    255      -4.0632      2.00000
    256      -4.0481      2.00000
    257      -4.0143      2.00000
    258      -4.0077      2.00000
    259      -3.9883      2.00000
    260      -3.9390      2.00000
    261      -3.9329      2.00000
    262      -3.8886      2.00000
    263      -3.8642      2.00000
    264      -3.8502      2.00000
    265      -3.8217      2.00000
    266      -3.8017      2.00000
    267      -3.7628      2.00000
    268      -3.5917      2.00000
    269      -2.5311      2.00000
    270      -2.5082      2.00000
    271      -2.3673      2.00000
    272      -2.3662      2.00000
    273      -2.3143      2.00000
    274      -2.3132      2.00000
    275      -2.2301      1.99989
    276      -2.1951      1.99588
    277      -2.1893      1.99317
    278      -2.1763      1.98046
    279      -2.1574      1.92846
    280      -2.1108      1.37117
    281      -2.0958      1.04762
    282      -1.6098      0.00000
    283      -0.8736      0.00000
    284      -0.5101      0.00000
    285      -0.1123      0.00000
    286       0.0464      0.00000
    287       0.0877      0.00000
    288       0.2926      0.00000
    289       0.4946      0.00000
    290       0.5815      0.00000
    291       0.7838      0.00000
    292       0.8932      0.00000
    293       0.9300      0.00000
    294       1.3456      0.00000
    295       1.3979      0.00000
    296       1.5057      0.00000
    297       1.6626      0.00000
    298       1.7340      0.00000
    299       1.7375      0.00000
    300       1.8096      0.00000
    301       1.8487      0.00000
    302       1.9117      0.00000
    303       1.9671      0.00000
    304       2.0090      0.00000
    305       2.0943      0.00000
    306       2.1718      0.00000
    307       2.2469      0.00000
    308       2.3190      0.00000
    309       2.3578      0.00000
    310       2.4023      0.00000
    311       2.4467      0.00000
    312       2.4621      0.00000
    313       2.5108      0.00000
    314       2.6468      0.00000
    315       2.6763      0.00000
    316       2.7293      0.00000
    317       2.7375      0.00000
    318       2.8062      0.00000
    319       2.8249      0.00000
    320       2.8605      0.00000
    321       2.9005      0.00000
    322       2.9319      0.00000
    323       2.9685      0.00000
    324       3.0336      0.00000
    325       3.0578      0.00000
    326       3.0642      0.00000
    327       3.1105      0.00000
    328       3.1491      0.00000
    329       3.2004      0.00000
    330       3.2190      0.00000
    331       3.2607      0.00000
    332       3.2792      0.00000
    333       3.3110      0.00000
    334       3.3530      0.00000
    335       3.4439      0.00000
    336       3.5129      0.00000
    337       3.5366      0.00000
    338       3.5561      0.00000
    339       3.5772      0.00000
    340       3.6087      0.00000
    341       3.7082      0.00000
    342       3.7298      0.00000
    343       3.7344      0.00000
    344       3.8175      0.00000
    345       3.8333      0.00000
    346       3.8515      0.00000
    347       3.8589      0.00000
    348       3.9127      0.00000
    349       3.9946      0.00000
    350       4.0097      0.00000
    351       4.0387      0.00000
    352       4.0397      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9011      2.00000
      2     -31.8722      2.00000
      3     -31.2357      2.00000
      4     -31.2357      2.00000
      5     -30.2482      2.00000
      6     -30.0796      2.00000
      7     -30.0006      2.00000
      8     -29.9994      2.00000
      9     -28.6411      2.00000
     10     -28.6363      2.00000
     11     -28.5466      2.00000
     12     -28.5418      2.00000
     13     -26.7065      2.00000
     14     -26.0579      2.00000
     15     -26.0430      2.00000
     16     -25.9726      2.00000
     17     -25.9715      2.00000
     18     -25.3894      2.00000
     19     -25.1954      2.00000
     20     -25.1549      2.00000
     21     -25.0072      2.00000
     22     -25.0036      2.00000
     23     -24.7076      2.00000
     24     -24.7073      2.00000
     25     -24.6020      2.00000
     26     -24.5994      2.00000
     27     -24.5596      2.00000
     28     -24.5580      2.00000
     29     -24.5364      2.00000
     30     -24.5282      2.00000
     31     -24.4561      2.00000
     32     -24.4502      2.00000
     33     -24.3903      2.00000
     34     -24.3851      2.00000
     35     -24.3595      2.00000
     36     -24.3125      2.00000
     37     -24.2937      2.00000
     38     -24.2933      2.00000
     39     -24.2024      2.00000
     40     -24.1890      2.00000
     41     -23.6222      2.00000
     42     -23.6186      2.00000
     43     -23.5680      2.00000
     44     -23.2376      2.00000
     45     -23.2372      2.00000
     46     -23.1448      2.00000
     47     -23.1422      2.00000
     48     -22.4794      2.00000
     49     -22.0572      2.00000
     50     -22.0553      2.00000
     51     -20.6556      2.00000
     52     -20.6546      2.00000
     53     -20.5431      2.00000
     54     -20.5413      2.00000
     55     -20.4736      2.00000
     56     -20.4734      2.00000
     57     -20.4473      2.00000
     58     -20.4432      2.00000
     59     -20.2260      2.00000
     60     -20.2241      2.00000
     61     -19.9676      2.00000
     62     -19.9664      2.00000
     63     -18.4737      2.00000
     64     -18.3108      2.00000
     65     -17.3467      2.00000
     66     -16.8837      2.00000
     67     -16.8102      2.00000
     68     -16.0202      2.00000
     69     -16.0094      2.00000
     70     -15.9027      2.00000
     71     -15.4571      2.00000
     72     -15.4015      2.00000
     73     -15.3889      2.00000
     74     -15.2492      2.00000
     75     -15.2373      2.00000
     76     -15.1554      2.00000
     77     -14.8417      2.00000
     78     -14.7790      2.00000
     79     -14.7747      2.00000
     80     -14.7557      2.00000
     81     -14.7516      2.00000
     82     -14.7420      2.00000
     83     -14.7125      2.00000
     84     -14.5558      2.00000
     85     -14.5442      2.00000
     86     -14.4185      2.00000
     87     -14.3035      2.00000
     88     -14.1255      2.00000
     89     -14.0512      2.00000
     90     -13.8260      2.00000
     91     -13.7257      2.00000
     92     -13.7011      2.00000
     93     -13.6783      2.00000
     94     -13.6704      2.00000
     95     -13.6220      2.00000
     96     -13.5857      2.00000
     97     -13.5672      2.00000
     98     -13.5601      2.00000
     99     -13.5503      2.00000
    100     -13.5175      2.00000
    101     -13.5150      2.00000
    102     -13.4930      2.00000
    103     -13.4772      2.00000
    104     -13.4026      2.00000
    105     -13.1293      2.00000
    106     -12.9654      2.00000
    107     -12.6514      2.00000
    108     -12.6040      2.00000
    109     -12.5576      2.00000
    110     -12.4666      2.00000
    111     -12.3478      2.00000
    112     -12.2625      2.00000
    113     -12.1944      2.00000
    114     -12.0969      2.00000
    115     -12.0536      2.00000
    116     -11.9352      2.00000
    117     -11.9248      2.00000
    118     -11.8817      2.00000
    119     -11.6290      2.00000
    120     -11.6254      2.00000
    121     -11.5322      2.00000
    122     -11.2285      2.00000
    123     -11.2196      2.00000
    124     -11.1898      2.00000
    125     -11.1457      2.00000
    126     -11.1086      2.00000
    127     -11.1080      2.00000
    128     -11.0621      2.00000
    129     -11.0580      2.00000
    130     -11.0101      2.00000
    131     -10.9862      2.00000
    132     -10.9385      2.00000
    133     -10.9332      2.00000
    134     -10.9114      2.00000
    135     -10.8224      2.00000
    136     -10.8088      2.00000
    137     -10.4323      2.00000
    138     -10.3386      2.00000
    139     -10.3275      2.00000
    140     -10.2659      2.00000
    141     -10.1078      2.00000
    142     -10.0987      2.00000
    143     -10.0979      2.00000
    144     -10.0098      2.00000
    145      -9.9797      2.00000
    146      -9.8418      2.00000
    147      -9.3443      2.00000
    148      -9.3325      2.00000
    149      -9.1947      2.00000
    150      -9.1628      2.00000
    151      -9.0053      2.00000
    152      -8.9629      2.00000
    153      -8.9419      2.00000
    154      -8.9301      2.00000
    155      -8.8608      2.00000
    156      -8.8000      2.00000
    157      -8.7198      2.00000
    158      -8.6726      2.00000
    159      -8.6236      2.00000
    160      -8.5281      2.00000
    161      -8.5222      2.00000
    162      -8.5002      2.00000
    163      -8.4159      2.00000
    164      -8.3692      2.00000
    165      -8.3666      2.00000
    166      -8.3289      2.00000
    167      -8.3178      2.00000
    168      -8.2609      2.00000
    169      -8.2587      2.00000
    170      -8.2249      2.00000
    171      -8.2202      2.00000
    172      -8.1507      2.00000
    173      -8.1476      2.00000
    174      -8.0716      2.00000
    175      -8.0613      2.00000
    176      -8.0442      2.00000
    177      -7.9711      2.00000
    178      -7.9629      2.00000
    179      -7.8952      2.00000
    180      -7.7369      2.00000
    181      -7.6959      2.00000
    182      -7.6314      2.00000
    183      -7.6231      2.00000
    184      -7.5997      2.00000
    185      -7.5366      2.00000
    186      -7.5324      2.00000
    187      -7.4783      2.00000
    188      -7.4619      2.00000
    189      -7.4579      2.00000
    190      -7.3926      2.00000
    191      -7.3431      2.00000
    192      -7.3410      2.00000
    193      -7.2993      2.00000
    194      -7.2305      2.00000
    195      -7.2270      2.00000
    196      -7.2026      2.00000
    197      -7.1944      2.00000
    198      -7.1918      2.00000
    199      -7.1827      2.00000
    200      -6.8301      2.00000
    201      -6.8185      2.00000
    202      -6.7641      2.00000
    203      -6.7311      2.00000
    204      -6.5875      2.00000
    205      -6.5581      2.00000
    206      -6.5243      2.00000
    207      -6.4925      2.00000
    208      -6.4812      2.00000
    209      -6.4643      2.00000
    210      -6.4045      2.00000
    211      -6.3592      2.00000
    212      -6.3405      2.00000
    213      -6.3254      2.00000
    214      -6.2497      2.00000
    215      -6.2332      2.00000
    216      -6.1807      2.00000
    217      -6.1802      2.00000
    218      -6.0915      2.00000
    219      -6.0470      2.00000
    220      -6.0466      2.00000
    221      -5.9779      2.00000
    222      -5.7846      2.00000
    223      -5.6994      2.00000
    224      -5.6714      2.00000
    225      -5.6362      2.00000
    226      -5.4603      2.00000
    227      -5.4367      2.00000
    228      -5.4218      2.00000
    229      -5.3335      2.00000
    230      -5.2899      2.00000
    231      -5.2553      2.00000
    232      -5.2440      2.00000
    233      -5.2048      2.00000
    234      -5.1851      2.00000
    235      -5.1690      2.00000
    236      -4.9298      2.00000
    237      -4.7984      2.00000
    238      -4.7857      2.00000
    239      -4.7193      2.00000
    240      -4.6384      2.00000
    241      -4.6094      2.00000
    242      -4.5288      2.00000
    243      -4.4939      2.00000
    244      -4.4665      2.00000
    245      -4.4630      2.00000
    246      -4.4236      2.00000
    247      -4.3927      2.00000
    248      -4.3900      2.00000
    249      -4.2798      2.00000
    250      -4.2728      2.00000
    251      -4.2181      2.00000
    252      -4.1846      2.00000
    253      -4.1081      2.00000
    254      -4.0720      2.00000
    255      -4.0687      2.00000
    256      -4.0423      2.00000
    257      -4.0238      2.00000
    258      -4.0154      2.00000
    259      -3.9778      2.00000
    260      -3.9523      2.00000
    261      -3.9144      2.00000
    262      -3.8988      2.00000
    263      -3.8917      2.00000
    264      -3.8351      2.00000
    265      -3.8327      2.00000
    266      -3.7911      2.00000
    267      -3.7640      2.00000
    268      -3.5905      2.00000
    269      -2.5312      2.00000
    270      -2.5078      2.00000
    271      -2.3533      2.00000
    272      -2.3506      2.00000
    273      -2.3060      2.00000
    274      -2.3028      2.00000
    275      -2.2319      1.99991
    276      -2.1939      1.99542
    277      -2.1601      1.93967
    278      -2.1424      1.83208
    279      -2.1347      1.75411
    280      -2.1174      1.49747
    281      -2.0784      0.66470
    282      -1.3293      0.00000
    283      -1.0734      0.00000
    284      -0.6705      0.00000
    285      -0.4852      0.00000
    286      -0.3039      0.00000
    287       0.2827      0.00000
    288       0.4788      0.00000
    289       0.7362      0.00000
    290       0.8817      0.00000
    291       0.8827      0.00000
    292       0.9292      0.00000
    293       1.1011      0.00000
    294       1.2847      0.00000
    295       1.3776      0.00000
    296       1.4136      0.00000
    297       1.4729      0.00000
    298       1.5155      0.00000
    299       1.6416      0.00000
    300       1.8109      0.00000
    301       1.8987      0.00000
    302       2.0645      0.00000
    303       2.0683      0.00000
    304       2.0930      0.00000
    305       2.1747      0.00000
    306       2.2722      0.00000
    307       2.2971      0.00000
    308       2.3114      0.00000
    309       2.4033      0.00000
    310       2.4569      0.00000
    311       2.5029      0.00000
    312       2.5638      0.00000
    313       2.6268      0.00000
    314       2.6802      0.00000
    315       2.6879      0.00000
    316       2.7083      0.00000
    317       2.7315      0.00000
    318       2.7477      0.00000
    319       2.8146      0.00000
    320       2.8148      0.00000
    321       2.8958      0.00000
    322       2.9190      0.00000
    323       2.9890      0.00000
    324       3.0110      0.00000
    325       3.0416      0.00000
    326       3.0656      0.00000
    327       3.0807      0.00000
    328       3.1304      0.00000
    329       3.1573      0.00000
    330       3.2265      0.00000
    331       3.2531      0.00000
    332       3.2591      0.00000
    333       3.3019      0.00000
    334       3.3194      0.00000
    335       3.3534      0.00000
    336       3.4829      0.00000
    337       3.5129      0.00000
    338       3.5159      0.00000
    339       3.5234      0.00000
    340       3.6564      0.00000
    341       3.6950      0.00000
    342       3.7148      0.00000
    343       3.7244      0.00000
    344       3.7416      0.00000
    345       3.7554      0.00000
    346       3.8476      0.00000
    347       3.8737      0.00000
    348       3.8802      0.00000
    349       3.9271      0.00000
    350       3.9402      0.00000
    351       4.0209      0.00000
    352       4.0266      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.644  -0.301   0.000  -0.002   0.003   0.000  -0.002   0.002
 -0.301  -1.861   0.000  -0.002   0.004   0.000  -0.002   0.004
  0.000   0.000 -17.269  -0.000  -0.000 -17.004  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.282  -0.003  -0.000 -17.017  -0.003
  0.003   0.004  -0.000  -0.003 -17.286  -0.000  -0.003 -17.021
  0.000   0.000 -17.004  -0.000  -0.000 -16.736  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.017  -0.003  -0.000 -16.749  -0.003
  0.002   0.004  -0.000  -0.003 -17.021  -0.000  -0.003 -16.752
 -0.000  -0.000   0.003   0.000  -0.000   0.003   0.000  -0.000
 -0.000  -0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.002  -0.000  -0.000  -0.003  -0.002  -0.000  -0.003  -0.002
 -0.002  -0.001   0.000   0.003  -0.002   0.000   0.003  -0.002
 -0.007  -0.002  -0.000   0.000   0.003  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.035   0.057   0.000   0.035  -0.058   0.000   0.000   0.002   0.002   0.005
 -0.006   0.192   0.000   0.014  -0.134   0.000   0.003   0.101   0.000   0.000  -0.007  -0.011  -0.015
  0.000   0.000   3.840   0.000   0.000  -1.729   0.000   0.000  -0.058   0.040   0.000   0.000   0.000
 -0.035   0.014   0.000   2.829  -0.365   0.000  -0.874   0.325   0.000   0.000   0.006  -0.011  -0.035
  0.057  -0.134   0.000  -0.365   2.604   0.000   0.324  -0.691   0.000   0.000   0.026  -0.026   0.004
  0.000   0.000  -1.729   0.000   0.000   1.633   0.000   0.000   0.046  -0.031   0.000   0.000   0.000
  0.035   0.003   0.000  -0.874   0.324   0.000   0.929  -0.285   0.000   0.000  -0.000   0.005   0.031
 -0.058   0.101   0.000   0.325  -0.691   0.000  -0.285   0.785   0.000   0.000  -0.020   0.025  -0.010
  0.000   0.000  -0.058   0.000   0.000   0.046   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.040   0.000   0.000  -0.031   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.007   0.000   0.006   0.026   0.000  -0.000  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.011   0.000  -0.011  -0.026   0.000   0.005   0.025   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.015   0.000  -0.035   0.004   0.000   0.031  -0.010   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195519
  Edisp (eV):   -8.53844

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   94779.23937 93139.93901************    -0.00000    -0.00000    91.23842
  Hartree103844.48003102832.57818-91611.00565    -0.00000    -0.00000   179.22569
  E(xc)   -2500.92536 -2504.20832 -2503.51103     0.00000    -0.00000     0.98135
  Local  ************************188970.10799    -0.00000     0.00000  -263.74378
  n-local  -662.45074  -674.77074  -674.61559    -0.00000     0.00000   -11.55417
  augment   147.81616   160.31172   161.30940     0.00000    -0.00000    -1.53817
  Kinetic 10095.29948 10303.64870 10278.36239    -0.00000     0.00000     5.45337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.67357    -9.00220    -7.17031    -0.00000     0.00000     0.15300
  -------------------------------------------------------------------------------------
  Total       4.32150     5.53288    -4.92553     0.00000     0.00000     0.21570
  in kB       1.87917     2.40593    -2.14183     0.00000     0.00000     0.09380
  external pressure =        0.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.132E+03 0.538E-12 0.874E+03   -.130E+03 -.330E-13 -.875E+03   -.142E+01 0.000E+00 0.764E+00   -.170E+00 -.111E-11 0.173E+00
   -.141E+03 0.694E-11 -.588E+02   0.141E+03 0.580E-13 0.549E+02   0.576E+00 0.000E+00 0.365E+01   -.330E-01 -.497E-12 0.224E+00
   0.713E+02 -.797E+02 0.141E+03   -.712E+02 0.792E+02 -.145E+03   -.824E-01 0.352E+00 0.328E+01   -.338E-01 0.464E-01 0.679E-01
   0.713E+02 0.797E+02 0.141E+03   -.712E+02 -.792E+02 -.145E+03   -.824E-01 -.352E+00 0.328E+01   -.338E-01 -.464E-01 0.679E-01
   -.102E+03 0.136E-11 0.875E+01   0.103E+03 -.666E-13 -.112E+02   -.955E+00 0.000E+00 0.235E+01   0.199E-01 0.998E-12 0.963E-01
   0.116E+03 -.116E-11 0.891E+03   -.115E+03 -.284E-13 -.894E+03   -.136E+01 0.000E+00 0.244E+01   0.989E-01 0.113E-11 -.852E-01
   -.573E+02 -.931E+02 0.799E+03   0.575E+02 0.930E+02 -.803E+03   -.484E+00 0.128E+00 0.311E+01   0.223E+00 -.920E-01 0.140E+00
   -.573E+02 0.931E+02 0.799E+03   0.575E+02 -.930E+02 -.803E+03   -.484E+00 -.128E+00 0.311E+01   0.223E+00 0.920E-01 0.140E+00
   0.585E+01 0.625E+01 0.866E+02   -.596E+01 -.629E+01 -.885E+02   0.725E-01 0.155E+00 0.159E+01   -.876E-03 0.161E-01 0.711E-01
   0.585E+01 -.625E+01 0.866E+02   -.596E+01 0.629E+01 -.885E+02   0.725E-01 -.155E+00 0.159E+01   -.876E-03 -.161E-01 0.711E-01
   0.916E+01 0.172E+02 -.224E+03   -.920E+01 -.163E+02 0.223E+03   0.309E-01 -.885E+00 0.975E+00   0.819E-02 -.287E-01 0.382E-01
   0.916E+01 -.172E+02 -.224E+03   -.920E+01 0.163E+02 0.223E+03   0.309E-01 0.885E+00 0.975E+00   0.819E-02 0.287E-01 0.382E-01
   0.213E+02 0.960E-13 -.218E+03   -.210E+02 0.949E-14 0.219E+03   -.371E+00 0.000E+00 0.234E+00   0.149E-02 0.240E-12 0.124E-01
   0.307E+02 0.491E-13 -.280E+03   -.308E+02 0.840E-14 0.278E+03   0.306E+00 0.000E+00 0.159E+01   -.232E-01 -.141E-12 0.613E-01
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   -.324E+02 -.878E+02 0.817E+02   0.359E+02 0.948E+02 -.831E+02   -.357E+01 -.718E+01 0.130E+01   -.829E-02 0.131E-01 0.139E-01
   0.103E+02 0.767E+01 0.108E+03   -.128E+02 -.720E+01 -.112E+03   0.261E+01 -.630E+00 0.380E+01   -.303E-01 -.194E-01 0.683E-02
   0.103E+02 -.767E+01 0.108E+03   -.128E+02 0.720E+01 -.112E+03   0.261E+01 0.630E+00 0.380E+01   -.303E-01 0.194E-01 0.683E-02
   0.186E+02 -.156E-12 -.175E+02   -.205E+02 0.189E-14 0.206E+02   0.212E+01 0.000E+00 -.327E+01   -.502E-03 0.847E-13 0.741E-02
   0.749E+02 0.199E-14 -.383E+02   -.826E+02 -.502E-14 0.370E+02   0.779E+01 0.000E+00 0.135E+01   -.516E-03 0.420E-13 0.110E-01
 -----------------------------------------------------------------------------------------------
   0.327E+02 0.762E-10 -.335E+03   0.124E-11 0.265E-12 0.199E-12   -.325E+02 0.000E+00 0.327E+03   -.155E+00 -.381E-11 0.786E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42908      8.02780      1.34033         0.089055      0.000000     -0.131084
      4.92486      8.02780      5.56216         0.091740      0.000000      0.093375
      5.33260     12.96551      4.27727         0.006539     -0.036118      0.004741
      5.33260      3.09009      4.27727         0.006539      0.036118      0.004741
      0.59888      0.00000      5.32504        -0.051407      0.000000      0.081843
      3.29753      0.00000      1.30658         0.019153      0.000000     -0.268137
      2.71648      5.38838      1.81731        -0.081674     -0.150607     -0.131772
      2.71648     10.66722      1.81731        -0.081674      0.150607     -0.131772
      9.12339     11.76059      3.19506        -0.032873      0.175759     -0.154470
      9.12339      4.29501      3.19506        -0.032873     -0.175759     -0.154470
      1.06442     11.71492      8.59125        -0.014282     -0.046138      0.016744
      1.06442      4.34068      8.59125        -0.014282      0.046138      0.016744
      8.08525      0.00000      8.88508        -0.065850      0.000000      0.375194
      3.14204      8.02780      9.09257         0.189743      0.000000      0.140883
      5.95405     12.38902      8.26261         0.086234     -0.103978      0.092603
      5.95405      3.66658      8.26261         0.086234      0.103978      0.092603
      8.52210     13.36223      7.11479        -0.518641      0.037086      0.889523
      8.52210      2.69337      7.11479        -0.518641     -0.037086      0.889523
      3.68514     10.83399      7.43753         0.073309     -0.214465     -0.373053
      3.68514      5.22161      7.43753         0.073309      0.214465     -0.373053
      9.22865      5.25012      0.58925         0.016915      0.085836      0.618204
      9.22865     10.80548      0.58925         0.016915     -0.085836      0.618204
      4.78835      2.96369      0.85064        -0.013065     -0.125786      0.163908
      4.78835     13.09191      0.85064        -0.013065      0.125786      0.163908
      1.89509      8.02780      5.25188        -0.154901      0.000000     -0.128115
      7.96574      8.02780      8.71392         0.144396      0.000000      0.079545
      2.85389     14.10392      6.28397        -0.021378     -0.033610      0.095022
      2.85389      1.95168      6.28397        -0.021378      0.033610      0.095022
      6.78089      0.00000      4.37756        -0.255986      0.000000      0.380708
      0.36318      0.00000      2.47085        -0.089006      0.000000     -0.177104
      5.66491      6.18686      3.39689        -0.055672     -0.129215     -0.069747
      5.66491      9.86874      3.39689        -0.055672      0.129215     -0.069747
      4.05020     11.92373      8.42019        -0.044577     -0.105647      0.213237
      4.05020      4.13187      8.42019        -0.044577      0.105647      0.213237
      8.85617     12.11426      7.91008        -0.002576      0.177418     -0.062422
      8.85617      3.94134      7.91008        -0.002576     -0.177418     -0.062422
      7.01493     13.43109      7.01577         0.372672     -0.037443      0.149120
      7.01493      2.62451      7.01577         0.372672      0.037443      0.149120
      8.92678     14.53534      8.03957        -0.214286     -0.072308     -0.156282
      8.92678      1.52026      8.03957        -0.214286      0.072308     -0.156282
      4.03515      9.51509      8.09637        -0.110158      0.241050     -0.159445
      4.03515      6.54051      8.09637        -0.110158     -0.241050     -0.159445
      2.20507     10.87933      7.24617        -0.089445      0.040923      0.167319
      2.20507      5.17627      7.24617        -0.089445     -0.040923      0.167319
      9.20729     13.45133      5.87482         0.203435      0.114447     -0.548406
      9.20729      2.60427      5.87482         0.203435     -0.114447     -0.548406
      4.44113     10.98673      6.20405        -0.123724     -0.065232      0.328945
      4.44113      5.06887      6.20405        -0.123724      0.065232      0.328945
      1.38958      8.02780      8.13104         0.112282      0.000000     -0.066069
      7.90071     11.04376      4.85907         0.050430     -0.094759     -0.047418
      7.90071      5.01184      4.85907         0.050430      0.094759     -0.047418
      1.70985     13.58971      8.98570        -0.122935      0.201465     -0.113221
      1.70985      2.46589      8.98570        -0.122935     -0.201465     -0.113221
      6.51245     10.57220      8.80860        -0.279952      0.230995      0.180989
      6.51245      5.48340      8.80860        -0.279952     -0.230995      0.180989
      1.10588     10.89753      4.49621        -0.080429     -0.020351     -0.081726
      1.10588      5.15807      4.49621        -0.080429      0.020351     -0.081726
      3.14457      8.02780      2.22203         0.114125      0.000000     -0.062818
      4.51326      4.30639      0.30686        -0.005766     -0.070510     -0.075725
      4.51326     11.74921      0.30686        -0.005766      0.070510     -0.075725
      9.11739      3.79559      0.93285        -0.062085      0.193814     -0.178613
      9.11739     12.26001      0.93285        -0.062085     -0.193814     -0.178613
      0.89054      5.53494     -0.10152        -0.031112     -0.006501     -0.018961
      0.89054     10.52066     -0.10152        -0.031112      0.006501     -0.018961
      8.06941      5.79056     -0.12692         0.158103     -0.054946      0.251507
      8.06941     10.26504     -0.12692         0.158103      0.054946      0.251507
      4.47685      1.89532     -0.11341        -0.029469      0.070993     -0.079191
      4.47685     14.16028     -0.11341        -0.029469     -0.070993     -0.079191
      6.24151      2.88037      1.21167        -0.074731     -0.011632     -0.230371
      6.24151     13.17523      1.21167        -0.074731      0.011632     -0.230371
      9.29922      5.89621      2.04081        -0.073005      0.128831     -0.409300
      9.29922     10.15939      2.04081        -0.073005     -0.128831     -0.409300
      3.97081      2.73680      2.11772        -0.047846      0.041657      0.092624
      3.97081     13.31880      2.11772        -0.047846     -0.041657      0.092624
      5.05554      8.02780     10.14312        -0.035392      0.000000      0.025761
      6.49955      0.00000     10.00653        -0.175304      0.000000     -0.335590
     -0.12668      0.00000     10.48106         0.250105      0.000000     -0.158623
      1.03300      2.93285      3.13652         0.177185     -0.255244      0.032712
      1.03300     13.12275      3.13652         0.177185      0.255244      0.032712
      5.94576     13.23912     10.12835         0.303851      0.247457     -0.295199
      5.94576      2.81648     10.12835         0.303851     -0.247457     -0.295199
      0.84686     10.64710     10.30400        -0.034376      0.215109     -0.106645
      0.84686      5.40850     10.30400        -0.034376     -0.215109     -0.106645
      7.73854      2.80433      3.13345         0.101495     -0.132173     -0.032877
      7.73854     13.25127      3.13345         0.101495      0.132173     -0.032877
      5.19056      0.00000      6.83920         0.205760      0.000000     -0.038193
      1.50101      8.02780      7.12132         0.004102      0.000000     -0.058797
      0.42006      8.02780      8.30612        -0.041680      0.000000      0.243368
      7.11555     10.54170      4.44386         0.050983     -0.004197     -0.107829
      7.11555      5.51390      4.44386         0.050983      0.004197     -0.107829
      8.45392     10.37725      5.29952         0.025945     -0.052877     -0.013934
      8.45392      5.67835      5.29952         0.025945      0.052877     -0.013934
      2.26936     13.82882      8.15249         0.004577     -0.079899     -0.056435
      2.26936      2.22678      8.15249         0.004577      0.079899     -0.056435
      0.88725     14.12700      8.82658         0.079578     -0.112649     -0.063932
      0.88725      1.92860      8.82658         0.079578      0.112649     -0.063932
      7.21243      9.88354      8.66666         0.086753      0.024813     -0.095414
      7.21243      6.17206      8.66666         0.086753     -0.024813     -0.095414
      5.67096     10.05904      8.86667         0.010681     -0.213512     -0.045145
      5.67096      5.99656      8.86667         0.010681      0.213512     -0.045145
      1.26047      9.92883      4.61502         0.082814     -0.004645      0.075293
      1.26047      6.12677      4.61502         0.082814      0.004645      0.075293
      1.60376     11.33897      5.20747        -0.052824     -0.064695      0.048995
      1.60376      4.71663      5.20747        -0.052824      0.064695      0.048995
      2.74938      8.02780      3.11475        -0.007850      0.000000      0.115320
      4.11275      8.02780      2.38107        -0.097034      0.000000      0.092720
      5.07530      8.02780     11.11423         0.097719      0.000000      0.102116
      5.98927      8.02780      9.79621        -0.066904      0.000000      0.133593
      5.39189      0.00000      7.78641        -0.125273      0.000000      0.064492
     -0.25099      0.00000     11.44762        -0.005471      0.000000     -0.159428
      5.53181      0.00000      9.88504         0.326997      0.000000     -0.057854
      0.83786      0.00000     10.29859        -0.331840      0.000000      0.187762
      1.77729      2.77481      3.74117         0.050035      0.028020     -0.049583
      1.77729     13.28079      3.74117         0.050035     -0.028020     -0.049583
      0.91115      2.09096      2.62811        -0.048326      0.014151     -0.019449
      0.91115     13.96464      2.62811        -0.048326     -0.014151     -0.019449
      5.22700     12.98915     10.73452         0.064835      0.153524     -0.019907
      5.22700      3.06645     10.73452         0.064835     -0.153524     -0.019907
      6.22494     14.18537     10.27644        -0.177559      0.029497      0.108799
      6.22494      1.87023     10.27644        -0.177559     -0.029497      0.108799
      0.00405     10.36729     10.71053        -0.158599      0.029018     -0.086298
      0.00405      5.68831     10.71053        -0.158599     -0.029018     -0.086298
      1.48978      9.92527     10.54641         0.247551     -0.255170     -0.031686
      1.48978      6.13033     10.54641         0.247551      0.255170     -0.031686
      8.16983      1.93969      2.97017        -0.024504      0.160376      0.002023
      8.16983     14.11591      2.97017        -0.024504     -0.160376      0.002023
      7.11351      2.91534      2.27350         0.124478     -0.147098      0.174709
      7.11351     13.14026      2.27350         0.124478      0.147098      0.174709
      6.04469      0.00000      5.51172         0.256316      0.000000     -0.149610
      4.20996      0.00000      6.70478         0.097350      0.000000      0.089617
 -----------------------------------------------------------------------------------
    total drift:                                0.019498      0.000000      0.055275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -664.8736734037 eV

  energy  without entropy=     -664.8033104651  energy(sigma->0) =     -664.83849193
 
 d Force = 0.1000191E-01[-0.551E-02, 0.255E-01]  d Energy = 0.1022692E-01-0.225E-03
 d Force = 0.2037014E+03[ 0.204E+03, 0.204E+03]  d Ewald  = 0.2037018E+03-0.402E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8304958E-01  (-0.1134418E+02)
 number of electron     559.9999967 magnetization 
 augmentation part       34.4358363 magnetization 

  free energy =  -0.656252402774E+03  energy without entropy=  -0.656175063902E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.9587509E+00  (-0.8848830E+00)
 number of electron     559.9999971 magnetization 
 augmentation part       34.9035594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3882
  0.3882

  free energy =  -0.657211153718E+03  energy without entropy=  -0.657211153700E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.6258791E+00  (-0.2513243E+00)
 number of electron     559.9999966 magnetization 
 augmentation part       34.4381734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2870
  0.4178  0.1561

  free energy =  -0.656585274649E+03  energy without entropy=  -0.656525186703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5849517E-01  (-0.2596752E+00)
 number of electron     559.9999969 magnetization 
 augmentation part       34.5813510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4855
  1.0045  0.3430  0.1090

  free energy =  -0.656526779476E+03  energy without entropy=  -0.656469769056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.4050409E-01  (-0.1268179E-01)
 number of electron     559.9999969 magnetization 
 augmentation part       34.6266251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7423
  1.4654  1.0922  0.2984  0.1132

  free energy =  -0.656486275384E+03  energy without entropy=  -0.656432493352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9054678E-01  (-0.1565996E+00)
 number of electron     559.9999968 magnetization 
 augmentation part       34.4062599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  1.8406  0.9939  0.3789  0.1128  0.2149

  free energy =  -0.656576822160E+03  energy without entropy=  -0.656519713456E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.8920485E-01  (-0.4092608E-01)
 number of electron     559.9999966 magnetization 
 augmentation part       34.4315432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6773
  1.9285  0.9585  0.4039  0.4039  0.1124  0.2569

  free energy =  -0.656487617305E+03  energy without entropy=  -0.656412602556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1888069E-01  (-0.1181204E-01)
 number of electron     559.9999968 magnetization 
 augmentation part       34.5339721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7602
  2.3099  0.8836  0.8836  0.5163  0.1124  0.3632  0.2528

  free energy =  -0.656468736617E+03  energy without entropy=  -0.656395826632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2747491E-02  (-0.3378538E-02)
 number of electron     559.9999968 magnetization 
 augmentation part       34.5166401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.4109  1.0299  1.0299  0.8283  0.1124  0.3583  0.3583  0.2624

  free energy =  -0.656471484109E+03  energy without entropy=  -0.656397399571E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.2579942E-02  (-0.1631985E-02)
 number of electron     559.9999968 magnetization 
 augmentation part       34.5448553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8249
  2.4715  1.1839  1.1839  0.7583  0.7583  0.1124  0.3458  0.3458  0.2645

  free energy =  -0.656468904167E+03  energy without entropy=  -0.656397991365E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1988898E-03  (-0.5233230E-04)
 number of electron     559.9999968 magnetization 
 augmentation part       34.5448553 magnetization 

  free energy =  -0.656469103057E+03  energy without entropy=  -0.656398165849E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3813       2 -39.1667       3 -38.5108       4 -38.5108       5 -39.0850
       6 -37.5740       7 -37.2680       8 -37.2680       9 -42.0142      10 -42.0142
      11 -45.1031      12 -45.1031      13 -45.3379      14 -44.5285      15 -45.0893
      16 -45.0893      17-100.2691      18-100.2691      19-100.0934      20-100.0934
      21 -96.2204      22 -96.2204      23 -96.1896      24 -96.1896      25 -97.6384
      26 -98.6931      27 -97.2112      28 -97.2112      29 -98.4390      30 -96.2314
      31 -96.1266      32 -96.1266      33 -79.7805      34 -79.7805      35 -80.0868
      36 -80.0868      37 -80.0998      38 -80.0998      39 -80.1638      40 -80.1638
      41 -79.8350      42 -79.8350      43 -79.9269      44 -79.9269      45 -79.3081
      46 -79.3081      47 -79.3256      48 -79.3256      49 -79.7767      50 -78.6157
      51 -78.6157      52 -80.3682      53 -80.3682      54 -80.5108      55 -80.5108
      56 -78.8725      57 -78.8725      58 -77.7012      59 -75.9008      60 -75.9008
      61 -76.0691      62 -76.0691      63 -75.9375      64 -75.9375      65 -75.9331
      66 -75.9331      67 -75.8274      68 -75.8274      69 -76.2139      70 -76.2139
      71 -76.0460      72 -76.0460      73 -75.9165      74 -75.9165      75 -80.7681
      76 -79.6885      77 -82.1334      78 -78.5159      79 -78.5159      80 -81.4730
      81 -81.4730      82 -81.4162      83 -81.4162      84 -77.4615      85 -77.4615
      86 -79.7104      87 -42.5025      88 -43.3455      89 -41.3916      90 -41.3916
      91 -42.8164      92 -42.8164      93 -42.8992      94 -42.8992      95 -43.9403
      96 -43.9403      97 -43.7318      98 -43.7318      99 -44.0761     100 -44.0761
     101 -42.3230     102 -42.3230     103 -42.8166     104 -42.8166     105 -41.7673
     106 -41.5245     107 -44.6072     108 -44.0631     109 -44.1570     110 -45.9100
     111 -44.5125     112 -45.8557     113 -42.5416     114 -42.5416     115 -41.7000
     116 -41.7000     117 -45.2939     118 -45.2939     119 -44.6071     120 -44.6071
     121 -45.0323     122 -45.0323     123 -44.1992     124 -44.1992     125 -41.5656
     126 -41.5656     127 -39.7980     128 -39.7980     129 -41.6245     130 -42.8455
 
 
 
 E-fermi :  -2.1123     XC(G=0):  -4.2073     alpha+bet : -3.1975

 Fermi energy:        -2.1122712579

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9019      2.00000
      2     -31.8190      2.00000
      3     -31.2420      2.00000
      4     -31.2419      2.00000
      5     -30.2953      2.00000
      6     -30.0929      2.00000
      7     -30.0105      2.00000
      8     -30.0093      2.00000
      9     -28.5957      2.00000
     10     -28.5906      2.00000
     11     -28.5295      2.00000
     12     -28.5247      2.00000
     13     -26.7442      2.00000
     14     -26.0306      2.00000
     15     -26.0134      2.00000
     16     -25.8583      2.00000
     17     -25.8571      2.00000
     18     -25.3836      2.00000
     19     -25.1968      2.00000
     20     -25.1523      2.00000
     21     -24.9992      2.00000
     22     -24.9960      2.00000
     23     -24.5993      2.00000
     24     -24.5968      2.00000
     25     -24.5801      2.00000
     26     -24.5778      2.00000
     27     -24.5488      2.00000
     28     -24.5472      2.00000
     29     -24.5231      2.00000
     30     -24.5170      2.00000
     31     -24.4848      2.00000
     32     -24.4805      2.00000
     33     -24.3508      2.00000
     34     -24.3293      2.00000
     35     -24.3070      2.00000
     36     -24.2681      2.00000
     37     -24.2294      2.00000
     38     -24.2176      2.00000
     39     -24.2131      2.00000
     40     -24.2072      2.00000
     41     -23.6457      2.00000
     42     -23.6106      2.00000
     43     -23.6068      2.00000
     44     -23.2389      2.00000
     45     -23.2385      2.00000
     46     -23.1556      2.00000
     47     -23.1530      2.00000
     48     -22.4926      2.00000
     49     -22.1567      2.00000
     50     -22.1550      2.00000
     51     -20.6523      2.00000
     52     -20.6516      2.00000
     53     -20.5153      2.00000
     54     -20.5131      2.00000
     55     -20.4810      2.00000
     56     -20.4798      2.00000
     57     -20.4550      2.00000
     58     -20.4532      2.00000
     59     -20.2356      2.00000
     60     -20.2347      2.00000
     61     -20.0176      2.00000
     62     -20.0162      2.00000
     63     -18.5381      2.00000
     64     -18.3185      2.00000
     65     -17.3307      2.00000
     66     -16.8390      2.00000
     67     -16.7659      2.00000
     68     -15.9981      2.00000
     69     -15.9939      2.00000
     70     -15.8809      2.00000
     71     -15.4566      2.00000
     72     -15.3511      2.00000
     73     -15.3305      2.00000
     74     -15.2495      2.00000
     75     -15.2349      2.00000
     76     -15.1217      2.00000
     77     -14.8509      2.00000
     78     -14.7861      2.00000
     79     -14.7782      2.00000
     80     -14.7578      2.00000
     81     -14.7542      2.00000
     82     -14.7434      2.00000
     83     -14.7273      2.00000
     84     -14.5833      2.00000
     85     -14.5210      2.00000
     86     -14.3810      2.00000
     87     -14.2726      2.00000
     88     -14.0847      2.00000
     89     -14.0123      2.00000
     90     -13.8715      2.00000
     91     -13.7690      2.00000
     92     -13.7466      2.00000
     93     -13.6343      2.00000
     94     -13.5951      2.00000
     95     -13.5766      2.00000
     96     -13.5724      2.00000
     97     -13.5705      2.00000
     98     -13.5637      2.00000
     99     -13.5629      2.00000
    100     -13.5300      2.00000
    101     -13.5240      2.00000
    102     -13.5012      2.00000
    103     -13.4875      2.00000
    104     -13.3732      2.00000
    105     -13.1504      2.00000
    106     -13.0012      2.00000
    107     -12.6535      2.00000
    108     -12.5976      2.00000
    109     -12.4958      2.00000
    110     -12.4455      2.00000
    111     -12.2463      2.00000
    112     -12.2238      2.00000
    113     -12.1627      2.00000
    114     -12.1212      2.00000
    115     -12.1080      2.00000
    116     -11.8752      2.00000
    117     -11.8459      2.00000
    118     -11.8435      2.00000
    119     -11.6258      2.00000
    120     -11.6119      2.00000
    121     -11.5134      2.00000
    122     -11.1870      2.00000
    123     -11.1846      2.00000
    124     -11.1640      2.00000
    125     -11.1348      2.00000
    126     -11.1303      2.00000
    127     -11.1198      2.00000
    128     -11.0963      2.00000
    129     -11.0727      2.00000
    130     -11.0076      2.00000
    131     -10.9935      2.00000
    132     -10.9715      2.00000
    133     -10.9231      2.00000
    134     -10.8856      2.00000
    135     -10.8093      2.00000
    136     -10.7958      2.00000
    137     -10.4175      2.00000
    138     -10.2994      2.00000
    139     -10.2872      2.00000
    140     -10.2566      2.00000
    141     -10.1399      2.00000
    142     -10.1318      2.00000
    143     -10.0954      2.00000
    144      -9.9838      2.00000
    145      -9.9527      2.00000
    146      -9.8133      2.00000
    147      -9.4086      2.00000
    148      -9.4077      2.00000
    149      -9.2343      2.00000
    150      -9.2308      2.00000
    151      -8.9978      2.00000
    152      -8.9256      2.00000
    153      -8.9119      2.00000
    154      -8.9094      2.00000
    155      -8.7958      2.00000
    156      -8.7497      2.00000
    157      -8.7069      2.00000
    158      -8.6274      2.00000
    159      -8.5454      2.00000
    160      -8.5141      2.00000
    161      -8.5101      2.00000
    162      -8.4127      2.00000
    163      -8.3856      2.00000
    164      -8.3827      2.00000
    165      -8.3734      2.00000
    166      -8.3338      2.00000
    167      -8.3072      2.00000
    168      -8.2152      2.00000
    169      -8.2080      2.00000
    170      -8.1702      2.00000
    171      -8.1468      2.00000
    172      -8.1398      2.00000
    173      -8.1290      2.00000
    174      -8.0774      2.00000
    175      -8.0412      2.00000
    176      -7.9829      2.00000
    177      -7.9750      2.00000
    178      -7.9586      2.00000
    179      -7.8795      2.00000
    180      -7.7142      2.00000
    181      -7.6583      2.00000
    182      -7.6467      2.00000
    183      -7.6113      2.00000
    184      -7.5975      2.00000
    185      -7.5478      2.00000
    186      -7.5249      2.00000
    187      -7.5166      2.00000
    188      -7.4555      2.00000
    189      -7.4527      2.00000
    190      -7.3982      2.00000
    191      -7.3551      2.00000
    192      -7.3534      2.00000
    193      -7.3091      2.00000
    194      -7.2483      2.00000
    195      -7.2462      2.00000
    196      -7.2309      2.00000
    197      -7.2229      2.00000
    198      -7.2209      2.00000
    199      -7.1914      2.00000
    200      -6.8183      2.00000
    201      -6.8034      2.00000
    202      -6.7534      2.00000
    203      -6.7243      2.00000
    204      -6.5239      2.00000
    205      -6.5193      2.00000
    206      -6.5023      2.00000
    207      -6.4913      2.00000
    208      -6.4896      2.00000
    209      -6.4710      2.00000
    210      -6.3395      2.00000
    211      -6.3009      2.00000
    212      -6.2537      2.00000
    213      -6.2270      2.00000
    214      -6.2124      2.00000
    215      -6.1905      2.00000
    216      -6.1772      2.00000
    217      -6.1011      2.00000
    218      -6.0771      2.00000
    219      -6.0691      2.00000
    220      -6.0528      2.00000
    221      -5.9702      2.00000
    222      -5.7979      2.00000
    223      -5.7043      2.00000
    224      -5.6421      2.00000
    225      -5.6101      2.00000
    226      -5.4862      2.00000
    227      -5.4709      2.00000
    228      -5.4259      2.00000
    229      -5.3221      2.00000
    230      -5.2745      2.00000
    231      -5.2568      2.00000
    232      -5.2220      2.00000
    233      -5.2213      2.00000
    234      -5.1459      2.00000
    235      -5.1369      2.00000
    236      -4.8486      2.00000
    237      -4.7831      2.00000
    238      -4.7545      2.00000
    239      -4.7389      2.00000
    240      -4.6602      2.00000
    241      -4.5750      2.00000
    242      -4.5579      2.00000
    243      -4.4791      2.00000
    244      -4.4642      2.00000
    245      -4.4479      2.00000
    246      -4.4132      2.00000
    247      -4.3776      2.00000
    248      -4.3769      2.00000
    249      -4.2828      2.00000
    250      -4.2715      2.00000
    251      -4.2309      2.00000
    252      -4.2154      2.00000
    253      -4.0955      2.00000
    254      -4.0932      2.00000
    255      -4.0712      2.00000
    256      -4.0605      2.00000
    257      -4.0310      2.00000
    258      -4.0178      2.00000
    259      -3.9930      2.00000
    260      -3.9471      2.00000
    261      -3.9411      2.00000
    262      -3.8811      2.00000
    263      -3.8779      2.00000
    264      -3.8537      2.00000
    265      -3.8362      2.00000
    266      -3.7919      2.00000
    267      -3.7456      2.00000
    268      -3.5760      2.00000
    269      -2.5797      2.00000
    270      -2.5542      2.00000
    271      -2.3834      2.00000
    272      -2.3832      2.00000
    273      -2.3359      2.00000
    274      -2.3320      2.00000
    275      -2.2596      1.99997
    276      -2.2275      1.99889
    277      -2.2033      1.98999
    278      -2.1946      1.98009
    279      -2.1753      1.92552
    280      -2.1293      1.36938
    281      -2.1149      1.05935
    282      -1.5782      0.00000
    283      -0.8727      0.00000
    284      -0.4838      0.00000
    285      -0.1058      0.00000
    286       0.0410      0.00000
    287       0.1041      0.00000
    288       0.3118      0.00000
    289       0.5286      0.00000
    290       0.5912      0.00000
    291       0.8140      0.00000
    292       0.9223      0.00000
    293       0.9425      0.00000
    294       1.3792      0.00000
    295       1.4185      0.00000
    296       1.5162      0.00000
    297       1.6973      0.00000
    298       1.7547      0.00000
    299       1.7669      0.00000
    300       1.8449      0.00000
    301       1.8663      0.00000
    302       1.9303      0.00000
    303       1.9996      0.00000
    304       2.0240      0.00000
    305       2.1323      0.00000
    306       2.2198      0.00000
    307       2.2689      0.00000
    308       2.3364      0.00000
    309       2.3860      0.00000
    310       2.4374      0.00000
    311       2.4713      0.00000
    312       2.4744      0.00000
    313       2.5329      0.00000
    314       2.6697      0.00000
    315       2.7160      0.00000
    316       2.7457      0.00000
    317       2.7583      0.00000
    318       2.8474      0.00000
    319       2.8553      0.00000
    320       2.8818      0.00000
    321       2.9276      0.00000
    322       2.9574      0.00000
    323       2.9987      0.00000
    324       3.0544      0.00000
    325       3.0750      0.00000
    326       3.1028      0.00000
    327       3.1272      0.00000
    328       3.1723      0.00000
    329       3.2243      0.00000
    330       3.2410      0.00000
    331       3.2826      0.00000
    332       3.3011      0.00000
    333       3.3351      0.00000
    334       3.3786      0.00000
    335       3.4600      0.00000
    336       3.5311      0.00000
    337       3.5658      0.00000
    338       3.5856      0.00000
    339       3.5902      0.00000
    340       3.6319      0.00000
    341       3.7271      0.00000
    342       3.7593      0.00000
    343       3.7601      0.00000
    344       3.8354      0.00000
    345       3.8571      0.00000
    346       3.8604      0.00000
    347       3.8819      0.00000
    348       3.9699      0.00000
    349       4.0038      0.00000
    350       4.0462      0.00000
    351       4.0504      0.00000
    352       4.0572      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9019      2.00000
      2     -31.8190      2.00000
      3     -31.2420      2.00000
      4     -31.2419      2.00000
      5     -30.2953      2.00000
      6     -30.0929      2.00000
      7     -30.0105      2.00000
      8     -30.0093      2.00000
      9     -28.5951      2.00000
     10     -28.5900      2.00000
     11     -28.5301      2.00000
     12     -28.5254      2.00000
     13     -26.7442      2.00000
     14     -26.0306      2.00000
     15     -26.0134      2.00000
     16     -25.8583      2.00000
     17     -25.8571      2.00000
     18     -25.3836      2.00000
     19     -25.1969      2.00000
     20     -25.1524      2.00000
     21     -24.9998      2.00000
     22     -24.9965      2.00000
     23     -24.5997      2.00000
     24     -24.5972      2.00000
     25     -24.5771      2.00000
     26     -24.5752      2.00000
     27     -24.5483      2.00000
     28     -24.5467      2.00000
     29     -24.5189      2.00000
     30     -24.5126      2.00000
     31     -24.4905      2.00000
     32     -24.4866      2.00000
     33     -24.3509      2.00000
     34     -24.3269      2.00000
     35     -24.3100      2.00000
     36     -24.2640      2.00000
     37     -24.2338      2.00000
     38     -24.2187      2.00000
     39     -24.2122      2.00000
     40     -24.2071      2.00000
     41     -23.6457      2.00000
     42     -23.6106      2.00000
     43     -23.6069      2.00000
     44     -23.2388      2.00000
     45     -23.2385      2.00000
     46     -23.1561      2.00000
     47     -23.1535      2.00000
     48     -22.4926      2.00000
     49     -22.1561      2.00000
     50     -22.1543      2.00000
     51     -20.6523      2.00000
     52     -20.6516      2.00000
     53     -20.5154      2.00000
     54     -20.5132      2.00000
     55     -20.4810      2.00000
     56     -20.4798      2.00000
     57     -20.4552      2.00000
     58     -20.4533      2.00000
     59     -20.2358      2.00000
     60     -20.2348      2.00000
     61     -20.0176      2.00000
     62     -20.0161      2.00000
     63     -18.5381      2.00000
     64     -18.3185      2.00000
     65     -17.3309      2.00000
     66     -16.8391      2.00000
     67     -16.7656      2.00000
     68     -15.9979      2.00000
     69     -15.9938      2.00000
     70     -15.8808      2.00000
     71     -15.4564      2.00000
     72     -15.3506      2.00000
     73     -15.3319      2.00000
     74     -15.2494      2.00000
     75     -15.2348      2.00000
     76     -15.1226      2.00000
     77     -14.8466      2.00000
     78     -14.7824      2.00000
     79     -14.7807      2.00000
     80     -14.7576      2.00000
     81     -14.7538      2.00000
     82     -14.7445      2.00000
     83     -14.7272      2.00000
     84     -14.5840      2.00000
     85     -14.5209      2.00000
     86     -14.3828      2.00000
     87     -14.2701      2.00000
     88     -14.0917      2.00000
     89     -14.0138      2.00000
     90     -13.8715      2.00000
     91     -13.7694      2.00000
     92     -13.7466      2.00000
     93     -13.6345      2.00000
     94     -13.5984      2.00000
     95     -13.5771      2.00000
     96     -13.5751      2.00000
     97     -13.5701      2.00000
     98     -13.5668      2.00000
     99     -13.5591      2.00000
    100     -13.5273      2.00000
    101     -13.5264      2.00000
    102     -13.5025      2.00000
    103     -13.4874      2.00000
    104     -13.3754      2.00000
    105     -13.1392      2.00000
    106     -12.9690      2.00000
    107     -12.6418      2.00000
    108     -12.6100      2.00000
    109     -12.5328      2.00000
    110     -12.4321      2.00000
    111     -12.3085      2.00000
    112     -12.2342      2.00000
    113     -12.1616      2.00000
    114     -12.0825      2.00000
    115     -12.0351      2.00000
    116     -11.8920      2.00000
    117     -11.8846      2.00000
    118     -11.8509      2.00000
    119     -11.6214      2.00000
    120     -11.6122      2.00000
    121     -11.5148      2.00000
    122     -11.1992      2.00000
    123     -11.1790      2.00000
    124     -11.1657      2.00000
    125     -11.1388      2.00000
    126     -11.1242      2.00000
    127     -11.1220      2.00000
    128     -11.0646      2.00000
    129     -11.0498      2.00000
    130     -10.9965      2.00000
    131     -10.9943      2.00000
    132     -10.9464      2.00000
    133     -10.9241      2.00000
    134     -10.9069      2.00000
    135     -10.8422      2.00000
    136     -10.8307      2.00000
    137     -10.4187      2.00000
    138     -10.3101      2.00000
    139     -10.2912      2.00000
    140     -10.2520      2.00000
    141     -10.1421      2.00000
    142     -10.1338      2.00000
    143     -10.1023      2.00000
    144      -9.9870      2.00000
    145      -9.9562      2.00000
    146      -9.7738      2.00000
    147      -9.4158      2.00000
    148      -9.4054      2.00000
    149      -9.1714      2.00000
    150      -9.1472      2.00000
    151      -8.9939      2.00000
    152      -8.9571      2.00000
    153      -8.9506      2.00000
    154      -8.9109      2.00000
    155      -8.8457      2.00000
    156      -8.7830      2.00000
    157      -8.7113      2.00000
    158      -8.6467      2.00000
    159      -8.5809      2.00000
    160      -8.5038      2.00000
    161      -8.4878      2.00000
    162      -8.4369      2.00000
    163      -8.3811      2.00000
    164      -8.3443      2.00000
    165      -8.3366      2.00000
    166      -8.3009      2.00000
    167      -8.2919      2.00000
    168      -8.2216      2.00000
    169      -8.2193      2.00000
    170      -8.1871      2.00000
    171      -8.1841      2.00000
    172      -8.1299      2.00000
    173      -8.1246      2.00000
    174      -8.0604      2.00000
    175      -8.0262      2.00000
    176      -8.0055      2.00000
    177      -7.9629      2.00000
    178      -7.9522      2.00000
    179      -7.8709      2.00000
    180      -7.7219      2.00000
    181      -7.6794      2.00000
    182      -7.6169      2.00000
    183      -7.6070      2.00000
    184      -7.5978      2.00000
    185      -7.5397      2.00000
    186      -7.5190      2.00000
    187      -7.4975      2.00000
    188      -7.4761      2.00000
    189      -7.4706      2.00000
    190      -7.3893      2.00000
    191      -7.3661      2.00000
    192      -7.3632      2.00000
    193      -7.3095      2.00000
    194      -7.2518      2.00000
    195      -7.2485      2.00000
    196      -7.2260      2.00000
    197      -7.2203      2.00000
    198      -7.2180      2.00000
    199      -7.1898      2.00000
    200      -6.8221      2.00000
    201      -6.8085      2.00000
    202      -6.7458      2.00000
    203      -6.7186      2.00000
    204      -6.5698      2.00000
    205      -6.5335      2.00000
    206      -6.5135      2.00000
    207      -6.4907      2.00000
    208      -6.4727      2.00000
    209      -6.4468      2.00000
    210      -6.3734      2.00000
    211      -6.3049      2.00000
    212      -6.2765      2.00000
    213      -6.2380      2.00000
    214      -6.1972      2.00000
    215      -6.1960      2.00000
    216      -6.1832      2.00000
    217      -6.0944      2.00000
    218      -6.0798      2.00000
    219      -6.0355      2.00000
    220      -6.0319      2.00000
    221      -5.9660      2.00000
    222      -5.7987      2.00000
    223      -5.7014      2.00000
    224      -5.6561      2.00000
    225      -5.6166      2.00000
    226      -5.4557      2.00000
    227      -5.4351      2.00000
    228      -5.4184      2.00000
    229      -5.3357      2.00000
    230      -5.2737      2.00000
    231      -5.2488      2.00000
    232      -5.2242      2.00000
    233      -5.2117      2.00000
    234      -5.1413      2.00000
    235      -5.1339      2.00000
    236      -4.8891      2.00000
    237      -4.7886      2.00000
    238      -4.7550      2.00000
    239      -4.7432      2.00000
    240      -4.6537      2.00000
    241      -4.5704      2.00000
    242      -4.5363      2.00000
    243      -4.5074      2.00000
    244      -4.4754      2.00000
    245      -4.4741      2.00000
    246      -4.4380      2.00000
    247      -4.3994      2.00000
    248      -4.3853      2.00000
    249      -4.2813      2.00000
    250      -4.2785      2.00000
    251      -4.2159      2.00000
    252      -4.1937      2.00000
    253      -4.1069      2.00000
    254      -4.0859      2.00000
    255      -4.0840      2.00000
    256      -4.0593      2.00000
    257      -4.0327      2.00000
    258      -4.0244      2.00000
    259      -3.9829      2.00000
    260      -3.9637      2.00000
    261      -3.9258      2.00000
    262      -3.9096      2.00000
    263      -3.8793      2.00000
    264      -3.8472      2.00000
    265      -3.8401      2.00000
    266      -3.7842      2.00000
    267      -3.7461      2.00000
    268      -3.5748      2.00000
    269      -2.5801      2.00000
    270      -2.5545      2.00000
    271      -2.3681      2.00000
    272      -2.3645      2.00000
    273      -2.3275      2.00000
    274      -2.3266      2.00000
    275      -2.2620      1.99998
    276      -2.2280      1.99893
    277      -2.1771      1.93314
    278      -2.1594      1.81707
    279      -2.1526      1.74613
    280      -2.1366      1.50809
    281      -2.0974      0.67346
    282      -1.3059      0.00000
    283      -1.0286      0.00000
    284      -0.6797      0.00000
    285      -0.4707      0.00000
    286      -0.2923      0.00000
    287       0.2865      0.00000
    288       0.5073      0.00000
    289       0.7462      0.00000
    290       0.8920      0.00000
    291       0.9074      0.00000
    292       0.9435      0.00000
    293       1.1233      0.00000
    294       1.3269      0.00000
    295       1.4017      0.00000
    296       1.4436      0.00000
    297       1.4967      0.00000
    298       1.5535      0.00000
    299       1.6802      0.00000
    300       1.8344      0.00000
    301       1.9156      0.00000
    302       2.0857      0.00000
    303       2.0911      0.00000
    304       2.1111      0.00000
    305       2.1884      0.00000
    306       2.2913      0.00000
    307       2.3261      0.00000
    308       2.3420      0.00000
    309       2.4345      0.00000
    310       2.4754      0.00000
    311       2.5401      0.00000
    312       2.5912      0.00000
    313       2.6459      0.00000
    314       2.6984      0.00000
    315       2.7363      0.00000
    316       2.7469      0.00000
    317       2.7676      0.00000
    318       2.7842      0.00000
    319       2.8134      0.00000
    320       2.8396      0.00000
    321       2.9301      0.00000
    322       2.9386      0.00000
    323       3.0083      0.00000
    324       3.0131      0.00000
    325       3.0552      0.00000
    326       3.0848      0.00000
    327       3.1106      0.00000
    328       3.1457      0.00000
    329       3.1667      0.00000
    330       3.2443      0.00000
    331       3.2754      0.00000
    332       3.3205      0.00000
    333       3.3207      0.00000
    334       3.3604      0.00000
    335       3.3894      0.00000
    336       3.5158      0.00000
    337       3.5232      0.00000
    338       3.5411      0.00000
    339       3.5463      0.00000
    340       3.6840      0.00000
    341       3.6901      0.00000
    342       3.7327      0.00000
    343       3.7444      0.00000
    344       3.7580      0.00000
    345       3.7794      0.00000
    346       3.8729      0.00000
    347       3.8963      0.00000
    348       3.9105      0.00000
    349       3.9249      0.00000
    350       3.9610      0.00000
    351       4.0345      0.00000
    352       4.0444      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.643  -0.305   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.305  -1.859   0.000  -0.002   0.004   0.000  -0.002   0.004
  0.000   0.000 -17.272   0.000   0.000 -17.007   0.000   0.000
 -0.002  -0.002   0.000 -17.286  -0.003   0.000 -17.020  -0.003
  0.003   0.004   0.000  -0.003 -17.289   0.000  -0.003 -17.024
  0.000   0.000 -17.007   0.000   0.000 -16.739   0.000   0.000
 -0.002  -0.002   0.000 -17.020  -0.003   0.000 -16.752  -0.003
  0.003   0.004   0.000  -0.003 -17.024   0.000  -0.003 -16.756
  0.000   0.000   0.003   0.000   0.000   0.003   0.000   0.000
  0.000   0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.002  -0.001  -0.000  -0.003  -0.002  -0.000  -0.003  -0.002
 -0.002  -0.000   0.000   0.003  -0.002   0.000   0.003  -0.002
 -0.007  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.031   0.057   0.000   0.031  -0.058   0.000   0.000   0.002   0.002   0.005
 -0.007   0.189   0.000   0.009  -0.139   0.000   0.006   0.105   0.000   0.000  -0.007  -0.010  -0.015
  0.000   0.000   3.830   0.000   0.000  -1.717   0.000   0.000  -0.059   0.039   0.000   0.000   0.000
 -0.031   0.009   0.000   2.804  -0.339   0.000  -0.850   0.302   0.000   0.000   0.004  -0.011  -0.035
  0.057  -0.139   0.000  -0.339   2.587   0.000   0.302  -0.674   0.000   0.000   0.027  -0.026   0.004
  0.000   0.000  -1.717   0.000   0.000   1.620   0.000   0.000   0.047  -0.031   0.000   0.000   0.000
  0.031   0.006   0.000  -0.850   0.302   0.000   0.905  -0.266   0.000   0.000   0.001   0.005   0.030
 -0.058   0.105   0.000   0.302  -0.674   0.000  -0.266   0.769   0.000   0.000  -0.020   0.025  -0.009
  0.000   0.000  -0.059   0.000   0.000   0.047   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.039   0.000   0.000  -0.031   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.007   0.000   0.004   0.027   0.000   0.001  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.010   0.000  -0.011  -0.026   0.000   0.005   0.025   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.015   0.000  -0.035   0.004   0.000   0.030  -0.009   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195664
  Edisp (eV):   -8.52084

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   94372.71012 92707.44010************    -0.00000     0.00000   100.24813
  Hartree103438.51166102409.44805-91189.29317    -0.00000    -0.00000   180.50251
  E(xc)   -2500.82495 -2504.17162 -2503.52638     0.00000     0.00000     0.98684
  Local  ************************188120.11011     0.00000     0.00000  -273.22276
  n-local  -662.67581  -674.89048  -674.85963     0.00000    -0.00000   -11.44714
  augment   147.75177   160.39856   161.12231     0.00000    -0.00000    -1.44855
  Kinetic 10094.77794 10304.58098 10276.30641     0.00000     0.00000     6.59482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.64227    -8.95947    -7.17967    -0.00000     0.00000     0.18379
  -------------------------------------------------------------------------------------
  Total       4.41637     6.07578    -7.29214     0.00000     0.00000     2.39764
  in kB       1.92043     2.64201    -3.17093     0.00000     0.00000     1.04260
  external pressure =        0.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.133E+03 0.198E-11 0.879E+03   -.131E+03 0.283E-12 -.880E+03   -.145E+01 0.000E+00 0.669E+00   0.405E-01 -.108E-11 0.197E-01
   -.143E+03 0.708E-12 -.606E+02   0.142E+03 0.132E-12 0.566E+02   0.608E+00 0.000E+00 0.365E+01   -.170E-01 -.582E-12 0.177E+00
   0.717E+02 -.792E+02 0.142E+03   -.717E+02 0.789E+02 -.145E+03   -.498E-01 0.343E+00 0.325E+01   -.106E-02 -.477E-01 0.179E+00
   0.717E+02 0.792E+02 0.142E+03   -.717E+02 -.789E+02 -.145E+03   -.498E-01 -.343E+00 0.325E+01   -.106E-02 0.477E-01 0.179E+00
   -.103E+03 0.139E-11 0.788E+01   0.104E+03 0.118E-12 -.102E+02   -.896E+00 0.000E+00 0.224E+01   0.171E-02 0.449E-12 0.102E+00
   0.117E+03 0.110E-11 0.898E+03   -.116E+03 0.906E-13 -.901E+03   -.141E+01 0.000E+00 0.230E+01   -.140E+00 0.641E-12 0.102E+00
   -.569E+02 -.935E+02 0.802E+03   0.576E+02 0.932E+02 -.805E+03   -.531E+00 0.117E+00 0.305E+01   -.107E+00 0.882E-01 0.945E-01
   -.569E+02 0.935E+02 0.802E+03   0.576E+02 -.932E+02 -.805E+03   -.531E+00 -.117E+00 0.305E+01   -.107E+00 -.882E-01 0.945E-01
   0.574E+01 0.611E+01 0.864E+02   -.585E+01 -.612E+01 -.882E+02   0.555E-01 0.154E+00 0.166E+01   0.615E-02 -.101E-01 0.178E-01
   0.574E+01 -.611E+01 0.864E+02   -.585E+01 0.612E+01 -.882E+02   0.555E-01 -.154E+00 0.166E+01   0.615E-02 0.101E-01 0.178E-01
   0.969E+01 0.172E+02 -.224E+03   -.967E+01 -.163E+02 0.223E+03   -.441E-01 -.910E+00 0.900E+00   0.585E-02 -.328E-01 0.331E-01
   0.969E+01 -.172E+02 -.224E+03   -.967E+01 0.163E+02 0.223E+03   -.441E-01 0.910E+00 0.900E+00   0.585E-02 0.328E-01 0.331E-01
   0.216E+02 0.699E-12 -.218E+03   -.212E+02 -.137E-13 0.218E+03   -.348E+00 0.000E+00 0.727E-01   -.119E-03 0.267E-12 0.177E-01
   0.307E+02 -.876E-13 -.280E+03   -.308E+02 0.155E-13 0.278E+03   0.353E+00 0.000E+00 0.151E+01   -.202E-01 -.191E-12 0.509E-01
   -.635E+00 -.198E+02 -.182E+03   0.460E+00 0.190E+02 0.182E+03   0.152E+00 0.728E+00 -.692E+00   -.241E-02 -.188E-01 0.243E-01
   -.635E+00 0.198E+02 -.182E+03   0.460E+00 -.190E+02 0.182E+03   0.152E+00 -.728E+00 -.692E+00   -.241E-02 0.188E-01 0.243E-01
   0.168E+02 0.666E+01 -.356E+03   -.137E+02 -.740E+01 0.349E+03   -.291E+01 0.113E+01 0.741E+01   -.957E-03 -.414E-01 0.831E-01
   0.168E+02 -.666E+01 -.356E+03   -.137E+02 0.740E+01 0.349E+03   -.291E+01 -.113E+01 0.741E+01   -.957E-03 0.414E-01 0.831E-01
   0.184E+02 -.114E+02 -.394E+03   -.157E+02 0.127E+02 0.389E+03   -.271E+01 -.121E+01 0.451E+01   -.195E-01 -.758E-01 0.126E+00
   0.184E+02 0.114E+02 -.394E+03   -.157E+02 -.127E+02 0.389E+03   -.271E+01 0.121E+01 0.451E+01   -.195E-01 0.758E-01 0.126E+00
   0.727E+01 -.515E+01 0.752E+03   -.727E+01 0.459E+01 -.756E+03   0.164E-01 0.806E+00 0.486E+01   0.152E-01 0.210E-01 -.167E-01
   0.727E+01 0.515E+01 0.752E+03   -.727E+01 -.459E+01 -.756E+03   0.164E-01 -.806E+00 0.486E+01   0.152E-01 -.210E-01 -.167E-01
   -.724E+00 0.355E+02 0.709E+03   -.418E+00 -.352E+02 -.713E+03   0.115E+01 -.296E+00 0.328E+01   -.302E-01 0.105E-01 0.123E+00
   -.724E+00 -.355E+02 0.709E+03   -.418E+00 0.352E+02 -.713E+03   0.115E+01 0.296E+00 0.328E+01   -.302E-01 -.105E-01 0.123E+00
   0.104E+03 0.320E-13 0.246E+02   -.103E+03 0.151E-12 -.251E+02   -.368E+00 0.000E+00 0.240E+00   -.164E-02 -.646E-12 0.136E+00
   -.692E+02 -.324E-11 -.676E+03   0.696E+02 0.478E-13 0.676E+03   -.274E+00 0.000E+00 0.835E-01   0.437E-01 -.102E-11 0.113E+00
   -.519E+02 -.951E+02 -.194E+03   0.521E+02 0.951E+02 0.193E+03   -.275E+00 0.114E+00 0.948E+00   -.342E-02 -.359E-01 0.987E-01
   -.519E+02 0.951E+02 -.194E+03   0.521E+02 -.951E+02 0.193E+03   -.275E+00 -.114E+00 0.948E+00   -.342E-02 0.359E-01 0.987E-01
   0.280E+02 0.287E-12 0.245E+03   -.260E+02 -.933E-13 -.249E+03   -.208E+01 0.000E+00 0.355E+01   0.119E-01 0.537E-12 0.112E+00
   0.250E+02 -.187E-11 0.650E+03   -.255E+02 0.402E-11 -.651E+03   0.440E+00 0.000E+00 0.604E+00   -.580E-03 -.114E-12 0.489E-01
   -.819E+01 -.708E+02 0.366E+03   0.774E+01 0.709E+02 -.367E+03   0.387E+00 -.199E+00 0.953E+00   0.806E-02 0.477E-01 0.113E+00
   -.819E+01 0.708E+02 0.366E+03   0.774E+01 -.709E+02 -.367E+03   0.387E+00 0.199E+00 0.953E+00   0.806E-02 -.477E-01 0.113E+00
   -.286E+02 -.215E+03 -.765E+03   0.288E+02 0.244E+03 0.794E+03   -.182E+00 -.294E+02 -.286E+02   -.274E-01 -.906E-01 0.101E+00
   -.286E+02 0.215E+03 -.765E+03   0.288E+02 -.244E+03 0.794E+03   -.182E+00 0.294E+02 -.286E+02   -.274E-01 0.906E-01 0.101E+00
   -.366E+02 0.259E+03 -.621E+03   0.369E+02 -.295E+03 0.639E+03   -.179E+00 0.353E+02 -.182E+02   0.130E-01 -.591E-01 0.912E-01
   -.366E+02 -.259E+03 -.621E+03   0.369E+02 0.295E+03 0.639E+03   -.179E+00 -.353E+02 -.182E+02   0.130E-01 0.591E-01 0.912E-01
   0.262E+03 -.387E+02 -.302E+03   -.301E+03 0.476E+02 0.289E+03   0.388E+02 -.890E+01 0.130E+02   0.590E-02 -.398E-01 0.870E-01
   0.262E+03 0.387E+02 -.302E+03   -.301E+03 -.476E+02 0.289E+03   0.388E+02 0.890E+01 0.130E+02   0.590E-02 0.398E-01 0.870E-01
   -.505E+02 -.173E+03 -.637E+03   0.644E+02 0.196E+03 0.654E+03   -.141E+02 -.232E+02 -.172E+02   -.308E-02 -.271E-01 0.706E-01
   -.505E+02 0.173E+03 -.637E+03   0.644E+02 -.196E+03 0.654E+03   -.141E+02 0.232E+02 -.172E+02   -.308E-02 0.271E-01 0.706E-01
   -.412E+02 0.187E+03 -.617E+03   0.540E+02 -.219E+03 0.630E+03   -.128E+02 0.325E+02 -.140E+02   -.734E-01 -.593E-01 0.171E+00
   -.412E+02 -.187E+03 -.617E+03   0.540E+02 0.219E+03 0.630E+03   -.128E+02 -.325E+02 -.140E+02   -.734E-01 0.593E-01 0.171E+00
   0.259E+03 0.151E+02 -.326E+03   -.299E+03 -.189E+02 0.311E+03   0.394E+02 0.393E+01 0.150E+02   -.202E-03 -.738E-01 0.140E+00
   0.259E+03 -.151E+02 -.326E+03   -.299E+03 0.189E+02 0.311E+03   0.394E+02 -.393E+01 0.150E+02   -.202E-03 0.738E-01 0.140E+00
   -.123E+03 -.256E+02 0.856E+02   0.148E+03 0.277E+02 -.134E+03   -.253E+02 -.201E+01 0.483E+02   0.307E-02 -.317E-01 0.712E-01
   -.123E+03 0.256E+02 0.856E+02   0.148E+03 -.277E+02 -.134E+03   -.253E+02 0.201E+01 0.483E+02   0.307E-02 0.317E-01 0.712E-01
   -.136E+03 -.267E+02 0.502E+02   0.162E+03 0.314E+02 -.951E+02   -.259E+02 -.459E+01 0.450E+02   -.849E-02 -.457E-01 0.122E+00
   -.136E+03 0.267E+02 0.502E+02   0.162E+03 -.314E+02 -.951E+02   -.259E+02 0.459E+01 0.450E+02   -.849E-02 0.457E-01 0.122E+00
   0.932E+02 0.113E-11 -.567E+03   -.709E+02 0.629E-13 0.584E+03   -.224E+02 0.000E+00 -.181E+02   0.696E-01 -.499E-12 0.243E+00
   0.970E+01 0.919E+02 -.158E+01   -.998E+01 -.521E+02 0.650E+00   0.374E+00 -.397E+02 0.778E+00   0.165E-01 -.368E-01 0.840E-01
   0.970E+01 -.919E+02 -.158E+01   -.998E+01 0.521E+02 0.650E+00   0.374E+00 0.397E+02 0.778E+00   0.165E-01 0.368E-01 0.840E-01
   -.923E+02 -.467E+02 -.795E+03   0.108E+03 0.314E+02 0.825E+03   -.157E+02 0.155E+02 -.301E+02   -.709E-02 -.666E-01 0.629E-01
   -.923E+02 0.467E+02 -.795E+03   0.108E+03 -.314E+02 0.825E+03   -.157E+02 -.155E+02 -.301E+02   -.709E-02 0.666E-01 0.629E-01
   -.107E+03 -.288E+01 -.677E+03   0.116E+03 0.340E+02 0.683E+03   -.833E+01 -.307E+02 -.604E+01   -.220E-01 -.648E-01 0.825E-01
   -.107E+03 0.288E+01 -.677E+03   0.116E+03 -.340E+02 0.683E+03   -.833E+01 0.307E+02 -.604E+01   -.220E-01 0.648E-01 0.825E-01
   0.103E+02 0.522E+02 0.106E+03   -.306E+02 -.372E+02 -.136E+03   0.202E+02 -.148E+02 0.293E+02   0.367E-02 -.411E-01 0.723E-01
   0.103E+02 -.522E+02 0.106E+03   -.306E+02 0.372E+02 -.136E+03   0.202E+02 0.148E+02 0.293E+02   0.367E-02 0.411E-01 0.723E-01
   0.210E+01 0.722E-12 0.570E+03   -.228E+02 0.212E-12 -.611E+03   0.207E+02 0.000E+00 0.407E+02   -.134E-01 -.808E-12 0.532E-01
   0.216E+02 -.260E+03 0.908E+03   -.276E+02 0.302E+03 -.929E+03   0.595E+01 -.430E+02 0.207E+02   -.289E-01 0.143E+00 -.215E-01
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 -----------------------------------------------------------------------------------------------
   0.310E+02 0.806E-10 -.327E+03   0.284E-12 0.224E-12 0.252E-11   -.307E+02 0.000E+00 0.321E+03   -.215E+00 0.577E-11 0.666E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.41456      8.02780      1.30982         0.073190      0.000000     -0.104750
      4.92410      8.02780      5.57524         0.097450      0.000000      0.068984
      5.33344     12.96266      4.26436        -0.003712     -0.032037      0.024105
      5.33344      3.09294      4.26436        -0.003712      0.032037      0.024105
      0.60569      0.00000      5.33469        -0.064858      0.000000      0.080284
      3.27689      0.00000      1.26240         0.031111      0.000000     -0.267380
      2.71467      5.39149      1.79357        -0.050991     -0.144845     -0.115751
      2.71467     10.66411      1.79357        -0.050991      0.144845     -0.115751
      9.12788     11.76019      3.17127        -0.037842      0.172089     -0.048506
      9.12788      4.29541      3.17127        -0.037842     -0.172089     -0.048506
      1.06734     11.71850      8.60136        -0.029221     -0.078708     -0.026650
      1.06734      4.33710      8.60136        -0.029221      0.078708     -0.026650
      8.07213      0.00000      8.90628         0.016873      0.000000      0.302757
      3.13712      8.02780      9.11358         0.171319      0.000000      0.063339
      5.95239     12.38042      8.26046        -0.014970     -0.129377      0.106544
      5.95239      3.67518      8.26046        -0.014970      0.129377      0.106544
      8.51619     13.35897      7.12838         0.240162      0.398885     -0.280126
      8.51619      2.69663      7.12838         0.240162     -0.398885     -0.280126
      3.68051     10.83529      7.44463        -0.072173     -0.087064     -0.014793
      3.68051      5.22031      7.44463        -0.072173      0.087064     -0.014793
      9.22462      5.24800      0.58784         0.011115      0.276579      0.363635
      9.22462     10.80760      0.58784         0.011115     -0.276579      0.363635
      4.79338      2.96234      0.84476        -0.020052      0.027596      0.105418
      4.79338     13.09326      0.84476        -0.020052     -0.027596      0.105418
      1.89795      8.02780      5.24746        -0.153886      0.000000     -0.097050
      7.96417      8.02780      8.75601         0.172345      0.000000      0.084133
      2.85728     14.10333      6.29289        -0.002841     -0.035545      0.070771
      2.85728      1.95227      6.29289        -0.002841      0.035545      0.070771
      6.77154      0.00000      4.39887        -0.050451      0.000000      0.062459
      0.34999      0.00000      2.47463        -0.076958      0.000000     -0.185372
      5.66393      6.18698      3.40048        -0.067252     -0.123852     -0.070859
      5.66393      9.86862      3.40048        -0.067252      0.123852     -0.070859
      4.04076     11.91991      8.44257        -0.009427     -0.166024      0.059596
      4.04076      4.13569      8.44257        -0.009427      0.166024      0.059596
      8.85472     12.11575      7.91399         0.091442     -0.009848      0.111367
      8.85472      3.93985      7.91399         0.091442      0.009848      0.111367
      7.01944     13.42683      7.02782        -0.030475     -0.050201      0.121843
      7.01944      2.62877      7.02782        -0.030475      0.050201      0.121843
      8.91821     14.54116      8.04199        -0.187398     -0.098057     -0.053929
      8.91821      1.51444      8.04199        -0.187398      0.098057     -0.053929
      4.02191      9.51747      8.10179        -0.064455      0.079650     -0.115570
      4.02191      6.53813      8.10179        -0.064455     -0.079650     -0.115570
      2.20107     10.88474      7.24910        -0.071195      0.047909      0.106660
      2.20107      5.17086      7.24910        -0.071195     -0.047909      0.106660
      9.20310     13.45521      5.86935        -0.242980      0.014583      0.390534
      9.20310      2.60039      5.86935        -0.242980     -0.014583      0.390534
      4.44598     10.99131      6.22171        -0.020554     -0.005078      0.147458
      4.44598      5.06429      6.22171        -0.020554      0.005078      0.147458
      1.39089      8.02780      8.13083         0.101792      0.000000     -0.178232
      7.91170     11.04206      4.84674         0.103802      0.044612     -0.039196
      7.91170      5.01354      4.84674         0.103802     -0.044612     -0.039196
      1.70189     13.59059      8.98440        -0.220201      0.201266      0.030868
      1.70189      2.46501      8.98440        -0.220201     -0.201266      0.030868
      6.50253     10.56347      8.81822        -0.108553      0.313158      0.147993
      6.50253      5.49213      8.81822        -0.108553     -0.313158      0.147993
      1.11665     10.89070      4.47995        -0.083507      0.157798     -0.098936
      1.11665      5.16490      4.47995        -0.083507     -0.157798     -0.098936
      3.15622      8.02780      2.21957        -0.022973      0.000000     -0.053358
      4.52827      4.31069      0.30229        -0.000386     -0.156727      0.015604
      4.52827     11.74491      0.30229        -0.000386      0.156727      0.015604
      9.12819      3.79448      0.93785        -0.023008      0.137736     -0.096763
      9.12819     12.26112      0.93785        -0.023008     -0.137736     -0.096763
      0.88314      5.54153     -0.11749        -0.237519     -0.037488      0.102725
      0.88314     10.51407     -0.11749        -0.237519      0.037488      0.102725
      8.05037      5.76355     -0.12964         0.267092     -0.059753      0.268395
      8.05037     10.29205     -0.12964         0.267092      0.059753      0.268395
      4.48158      1.90830     -0.13474        -0.053820      0.042607      0.041087
      4.48158     14.14730     -0.13474        -0.053820     -0.042607      0.041087
      6.24556      2.87361      1.20976        -0.215977     -0.040266     -0.198244
      6.24556     13.18199      1.20976        -0.215977      0.040266     -0.198244
      9.28833      5.91071      2.03220        -0.030880      0.034468     -0.474800
      9.28833     10.14489      2.03220        -0.030880     -0.034468     -0.474800
      3.96395      2.73776      2.10991         0.061698      0.013145     -0.096950
      3.96395     13.31784      2.10991         0.061698     -0.013145     -0.096950
      5.05356      8.02780     10.15015        -0.007644      0.000000      0.066917
      6.50175      0.00000     10.05456         0.277910      0.000000     -0.356762
     -0.13967      0.00000     10.49055        -0.008597      0.000000     -0.278200
      1.03770      2.93300      3.12911         0.059173     -0.202051     -0.045690
      1.03770     13.12260      3.12911         0.059173      0.202051     -0.045690
      5.95862     13.24570     10.11603         0.024691     -0.001160     -0.129788
      5.95862      2.80990     10.11603         0.024691      0.001160     -0.129788
      0.85074     10.65054     10.30695         0.054941     -0.108889      0.072468
      0.85074      5.40506     10.30695         0.054941      0.108889      0.072468
      7.74415      2.79451      3.12896         0.143543      0.073384      0.161413
      7.74415     13.26109      3.12896         0.143543     -0.073384      0.161413
      5.19006      0.00000      6.86227         0.121334      0.000000     -0.029706
      1.50178      8.02780      7.11538        -0.037140      0.000000      0.124886
      0.42303      8.02780      8.31818         0.016896      0.000000      0.183202
      7.12539     10.54499      4.43962        -0.029959     -0.085269     -0.150993
      7.12539      5.51061      4.43962        -0.029959      0.085269     -0.150993
      8.46567     10.37856      5.28754         0.065323     -0.102143      0.001349
      8.46567      5.67704      5.28754         0.065323      0.102143      0.001349
      2.26517     13.82645      8.15855         0.057057     -0.026395     -0.161757
      2.26517      2.22915      8.15855         0.057057      0.026395     -0.161757
      0.87577     14.12405      8.82387         0.124954     -0.098000     -0.080560
      0.87577      1.93155      8.82387         0.124954      0.098000     -0.080560
      7.20586      9.87540      8.68089         0.040561      0.044606     -0.076458
      7.20586      6.18020      8.68089         0.040561     -0.044606     -0.076458
      5.66247     10.05440      8.87270        -0.108464     -0.296125     -0.031718
      5.66247      6.00120      8.87270        -0.108464      0.296125     -0.031718
      1.27705      9.92784      4.60675         0.087682     -0.166490      0.082140
      1.27705      6.12776      4.60675         0.087682      0.166490      0.082140
      1.60353     11.33878      5.19491        -0.060915     -0.051314      0.044021
      1.60353      4.71682      5.19491        -0.060915      0.051314      0.044021
      2.75354      8.02780      3.10902        -0.034303      0.000000      0.107655
      4.11889      8.02780      2.39275         0.058497      0.000000      0.088501
      5.07610      8.02780     11.12186         0.077904      0.000000      0.073068
      5.98928      8.02780      9.80605        -0.081579      0.000000      0.120909
      5.37787      0.00000      7.81087        -0.127679      0.000000      0.116131
     -0.28051      0.00000     11.45128         0.012763      0.000000      0.000643
      5.54914      0.00000      9.89584        -0.187496      0.000000     -0.088311
      0.81994      0.00000     10.31395        -0.082213      0.000000      0.170204
      1.78644      2.77941      3.72532         0.131218     -0.016819      0.006456
      1.78644     13.27619      3.72532         0.131218      0.016819      0.006456
      0.90831      2.09460      2.61763        -0.007689      0.000172      0.009127
      0.90831     13.96100      2.61763        -0.007689     -0.000172      0.009127
      5.24560     12.97907     10.73124         0.263958      0.229241     -0.198004
      5.24560      3.07653     10.73124         0.263958     -0.229241     -0.198004
      6.21248     14.19549     10.26031        -0.085764      0.177978      0.173174
      6.21248      1.86011     10.26031        -0.085764     -0.177978      0.173174
      0.00503     10.36539     10.71343         0.019396      0.064947     -0.159085
      0.00503      5.69021     10.71343         0.019396     -0.064947     -0.159085
      1.50256      9.91869     10.54490        -0.019899      0.006629     -0.113010
      1.50256      6.13691     10.54490        -0.019899     -0.006629     -0.113010
      8.18590      1.94157      2.95800         0.045268     -0.045526     -0.028934
      8.18590     14.11403      2.95800         0.045268      0.045526     -0.028934
      7.12132      2.90971      2.28372         0.052153     -0.158964      0.011201
      7.12132     13.14589      2.28372         0.052153      0.158964      0.011201
      6.05466      0.00000      5.52184         0.076334      0.000000      0.100582
      4.20845      0.00000      6.72181         0.163760      0.000000      0.086702
 -----------------------------------------------------------------------------------
    total drift:                                0.005897      0.000000      0.011580


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -664.9899465836 eV

  energy  without entropy=     -664.9190093759  energy(sigma->0) =     -664.95447798
 
 d Force = 0.1127038E+00[ 0.415E-01, 0.184E+00]  d Energy = 0.1162732E+00-0.357E-02
 d Force = 0.4105964E+03[ 0.412E+03, 0.410E+03]  d Ewald  = 0.4105979E+03-0.147E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.116273  1 .order   -0.112704   -0.183883   -0.041525
  (g-gl).g = 0.479E+00      g.g   = 0.498E+00  gl.gl    = 0.583E+00
 g(Force)  = 0.498E+00   g(Stress)= 0.000E+00 ortho     =-0.360E-01
 gamma     =   0.82194
 trial     =   0.39267
 opt step  =   0.50720  (harmonic =   0.50720) maximal distance =0.06203657
 next E    =  -664.992434   (d E  =  -0.11876)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.6090392E-02  (-0.9647752E+00)
 number of electron     559.9999967 magnetization 
 augmentation part       34.5023653 magnetization 

  free energy =  -0.656462813776E+03  energy without entropy=  -0.656386133837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1475759E+00  (-0.8355053E-01)
 number of electron     559.9999969 magnetization 
 augmentation part       34.8073911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1585
  0.1585

  free energy =  -0.656610389705E+03  energy without entropy=  -0.656591906589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1279752E+00  (-0.9599517E-01)
 number of electron     559.9999966 magnetization 
 augmentation part       34.5007760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4986
  0.8756  0.1216

  free energy =  -0.656482414528E+03  energy without entropy=  -0.656405315714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1494828E-01  (-0.1745100E-01)
 number of electron     559.9999967 magnetization 
 augmentation part       34.5447721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3937
  0.9695  0.1241  0.0876

  free energy =  -0.656497362804E+03  energy without entropy=  -0.656432944281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1575654E-01  (-0.1334915E-01)
 number of electron     559.9999967 magnetization 
 augmentation part       34.5594565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5884
  1.1968  0.9619  0.1165  0.0785

  free energy =  -0.656481606269E+03  energy without entropy=  -0.656414173261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1402417E-03  (-0.1444688E-02)
 number of electron     559.9999967 magnetization 
 augmentation part       34.5210104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  1.9885  1.0067  0.6400  0.1158  0.0779

  free energy =  -0.656481466027E+03  energy without entropy=  -0.656407239124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.4368426E-03  (-0.8438887E-03)
 number of electron     559.9999967 magnetization 
 augmentation part       34.5210104 magnetization 

  free energy =  -0.656481029184E+03  energy without entropy=  -0.656408239294E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3844       2 -39.1690       3 -38.5121       4 -38.5121       5 -39.0676
       6 -37.5868       7 -37.2696       8 -37.2696       9 -42.0169      10 -42.0169
      11 -45.0950      12 -45.0950      13 -45.3353      14 -44.5270      15 -45.0861
      16 -45.0861      17-100.2570      18-100.2570      19-100.0871      20-100.0871
      21 -96.2245      22 -96.2245      23 -96.1911      24 -96.1911      25 -97.6351
      26 -98.6977      27 -97.1971      28 -97.1971      29 -98.4419      30 -96.2309
      31 -96.1208      32 -96.1208      33 -79.7611      34 -79.7611      35 -80.0967
      36 -80.0967      37 -80.1060      38 -80.1060      39 -80.1518      40 -80.1518
      41 -79.8277      42 -79.8277      43 -79.9171      44 -79.9171      45 -79.2539
      46 -79.2539      47 -79.3360      48 -79.3360      49 -79.7654      50 -78.6107
      51 -78.6107      52 -80.3625      53 -80.3625      54 -80.5122      55 -80.5122
      56 -78.8641      57 -78.8641      58 -77.7005      59 -75.9162      60 -75.9162
      61 -76.0837      62 -76.0837      63 -75.9356      64 -75.9356      65 -75.9332
      66 -75.9332      67 -75.8350      68 -75.8350      69 -76.2264      70 -76.2264
      71 -76.0465      72 -76.0465      73 -75.9151      74 -75.9151      75 -80.7691
      76 -79.6918      77 -82.1336      78 -78.5149      79 -78.5149      80 -81.4660
      81 -81.4660      82 -81.4048      83 -81.4048      84 -77.4714      85 -77.4714
      86 -79.6935      87 -42.4758      88 -43.3371      89 -41.4018      90 -41.4018
      91 -42.8155      92 -42.8155      93 -42.9038      94 -42.9038      95 -43.9297
      96 -43.9297      97 -43.7283      98 -43.7283      99 -44.0878     100 -44.0878
     101 -42.3271     102 -42.3271     103 -42.8068     104 -42.8068     105 -41.7650
     106 -41.5306     107 -44.6073     108 -44.0583     109 -44.1558     110 -45.9204
     111 -44.5468     112 -45.8758     113 -42.5494     114 -42.5494     115 -41.7036
     116 -41.7036     117 -45.2681     118 -45.2681     119 -44.6115     120 -44.6115
     121 -45.0105     122 -45.0105     123 -44.1524     124 -44.1524     125 -41.5858
     126 -41.5858     127 -39.8402     128 -39.8402     129 -41.6543     130 -42.8247
 
 
 
 E-fermi :  -2.1190     XC(G=0):  -4.2059     alpha+bet : -3.1975

 Fermi energy:        -2.1190169663

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9038      2.00000
      2     -31.8014      2.00000
      3     -31.2431      2.00000
      4     -31.2430      2.00000
      5     -30.3074      2.00000
      6     -30.0957      2.00000
      7     -30.0121      2.00000
      8     -30.0109      2.00000
      9     -28.5861      2.00000
     10     -28.5810      2.00000
     11     -28.5260      2.00000
     12     -28.5213      2.00000
     13     -26.7549      2.00000
     14     -26.0221      2.00000
     15     -26.0043      2.00000
     16     -25.8284      2.00000
     17     -25.8272      2.00000
     18     -25.3850      2.00000
     19     -25.1998      2.00000
     20     -25.1542      2.00000
     21     -24.9973      2.00000
     22     -24.9941      2.00000
     23     -24.5963      2.00000
     24     -24.5939      2.00000
     25     -24.5878      2.00000
     26     -24.5854      2.00000
     27     -24.5423      2.00000
     28     -24.5407      2.00000
     29     -24.5159      2.00000
     30     -24.5095      2.00000
     31     -24.4719      2.00000
     32     -24.4627      2.00000
     33     -24.3371      2.00000
     34     -24.3123      2.00000
     35     -24.2752      2.00000
     36     -24.2391      2.00000
     37     -24.2174      2.00000
     38     -24.2126      2.00000
     39     -24.2036      2.00000
     40     -24.1964      2.00000
     41     -23.6671      2.00000
     42     -23.6070      2.00000
     43     -23.6032      2.00000
     44     -23.2395      2.00000
     45     -23.2392      2.00000
     46     -23.1570      2.00000
     47     -23.1544      2.00000
     48     -22.4963      2.00000
     49     -22.1823      2.00000
     50     -22.1807      2.00000
     51     -20.6512      2.00000
     52     -20.6505      2.00000
     53     -20.5040      2.00000
     54     -20.5016      2.00000
     55     -20.4872      2.00000
     56     -20.4860      2.00000
     57     -20.4544      2.00000
     58     -20.4528      2.00000
     59     -20.2323      2.00000
     60     -20.2315      2.00000
     61     -20.0259      2.00000
     62     -20.0244      2.00000
     63     -18.5561      2.00000
     64     -18.3236      2.00000
     65     -17.3274      2.00000
     66     -16.8249      2.00000
     67     -16.7518      2.00000
     68     -15.9922      2.00000
     69     -15.9876      2.00000
     70     -15.8752      2.00000
     71     -15.4581      2.00000
     72     -15.3342      2.00000
     73     -15.3119      2.00000
     74     -15.2508      2.00000
     75     -15.2354      2.00000
     76     -15.1097      2.00000
     77     -14.8544      2.00000
     78     -14.7865      2.00000
     79     -14.7807      2.00000
     80     -14.7576      2.00000
     81     -14.7542      2.00000
     82     -14.7435      2.00000
     83     -14.7306      2.00000
     84     -14.5876      2.00000
     85     -14.5135      2.00000
     86     -14.3714      2.00000
     87     -14.2636      2.00000
     88     -14.0750      2.00000
     89     -14.0012      2.00000
     90     -13.8832      2.00000
     91     -13.7800      2.00000
     92     -13.7582      2.00000
     93     -13.6369      2.00000
     94     -13.5978      2.00000
     95     -13.5782      2.00000
     96     -13.5723      2.00000
     97     -13.5644      2.00000
     98     -13.5452      2.00000
     99     -13.5364      2.00000
    100     -13.5314      2.00000
    101     -13.5261      2.00000
    102     -13.5027      2.00000
    103     -13.4893      2.00000
    104     -13.3686      2.00000
    105     -13.1557      2.00000
    106     -13.0042      2.00000
    107     -12.6499      2.00000
    108     -12.5994      2.00000
    109     -12.4943      2.00000
    110     -12.4289      2.00000
    111     -12.2375      2.00000
    112     -12.2164      2.00000
    113     -12.1543      2.00000
    114     -12.1153      2.00000
    115     -12.1020      2.00000
    116     -11.8642      2.00000
    117     -11.8366      2.00000
    118     -11.8364      2.00000
    119     -11.6231      2.00000
    120     -11.6083      2.00000
    121     -11.5086      2.00000
    122     -11.1791      2.00000
    123     -11.1771      2.00000
    124     -11.1633      2.00000
    125     -11.1378      2.00000
    126     -11.1312      2.00000
    127     -11.1238      2.00000
    128     -11.0966      2.00000
    129     -11.0728      2.00000
    130     -11.0086      2.00000
    131     -10.9919      2.00000
    132     -10.9683      2.00000
    133     -10.9186      2.00000
    134     -10.8806      2.00000
    135     -10.8152      2.00000
    136     -10.8025      2.00000
    137     -10.4153      2.00000
    138     -10.2944      2.00000
    139     -10.2757      2.00000
    140     -10.2520      2.00000
    141     -10.1480      2.00000
    142     -10.1399      2.00000
    143     -10.1004      2.00000
    144      -9.9765      2.00000
    145      -9.9451      2.00000
    146      -9.7948      2.00000
    147      -9.4283      2.00000
    148      -9.4269      2.00000
    149      -9.2284      2.00000
    150      -9.2271      2.00000
    151      -8.9910      2.00000
    152      -8.9288      2.00000
    153      -8.9116      2.00000
    154      -8.9032      2.00000
    155      -8.7942      2.00000
    156      -8.7416      2.00000
    157      -8.7012      2.00000
    158      -8.6237      2.00000
    159      -8.5375      2.00000
    160      -8.5035      2.00000
    161      -8.5011      2.00000
    162      -8.3995      2.00000
    163      -8.3765      2.00000
    164      -8.3746      2.00000
    165      -8.3668      2.00000
    166      -8.3307      2.00000
    167      -8.2940      2.00000
    168      -8.2048      2.00000
    169      -8.1963      2.00000
    170      -8.1632      2.00000
    171      -8.1383      2.00000
    172      -8.1301      2.00000
    173      -8.1198      2.00000
    174      -8.0702      2.00000
    175      -8.0359      2.00000
    176      -7.9754      2.00000
    177      -7.9641      2.00000
    178      -7.9531      2.00000
    179      -7.8737      2.00000
    180      -7.7085      2.00000
    181      -7.6533      2.00000
    182      -7.6408      2.00000
    183      -7.6059      2.00000
    184      -7.5996      2.00000
    185      -7.5475      2.00000
    186      -7.5262      2.00000
    187      -7.5225      2.00000
    188      -7.4559      2.00000
    189      -7.4517      2.00000
    190      -7.3993      2.00000
    191      -7.3603      2.00000
    192      -7.3582      2.00000
    193      -7.3131      2.00000
    194      -7.2533      2.00000
    195      -7.2508      2.00000
    196      -7.2367      2.00000
    197      -7.2308      2.00000
    198      -7.2281      2.00000
    199      -7.1918      2.00000
    200      -6.8182      2.00000
    201      -6.7967      2.00000
    202      -6.7575      2.00000
    203      -6.7154      2.00000
    204      -6.5221      2.00000
    205      -6.5204      2.00000
    206      -6.4999      2.00000
    207      -6.4898      2.00000
    208      -6.4843      2.00000
    209      -6.4607      2.00000
    210      -6.3353      2.00000
    211      -6.2860      2.00000
    212      -6.2338      2.00000
    213      -6.2122      2.00000
    214      -6.1849      2.00000
    215      -6.1793      2.00000
    216      -6.1755      2.00000
    217      -6.0766      2.00000
    218      -6.0736      2.00000
    219      -6.0641      2.00000
    220      -6.0412      2.00000
    221      -5.9665      2.00000
    222      -5.8004      2.00000
    223      -5.7036      2.00000
    224      -5.6374      2.00000
    225      -5.6046      2.00000
    226      -5.4855      2.00000
    227      -5.4685      2.00000
    228      -5.4243      2.00000
    229      -5.3234      2.00000
    230      -5.2703      2.00000
    231      -5.2509      2.00000
    232      -5.2258      2.00000
    233      -5.2107      2.00000
    234      -5.1321      2.00000
    235      -5.1239      2.00000
    236      -4.8340      2.00000
    237      -4.7822      2.00000
    238      -4.7604      2.00000
    239      -4.7251      2.00000
    240      -4.6669      2.00000
    241      -4.5607      2.00000
    242      -4.5571      2.00000
    243      -4.4796      2.00000
    244      -4.4661      2.00000
    245      -4.4481      2.00000
    246      -4.4166      2.00000
    247      -4.3769      2.00000
    248      -4.3755      2.00000
    249      -4.2835      2.00000
    250      -4.2708      2.00000
    251      -4.2302      2.00000
    252      -4.2181      2.00000
    253      -4.0976      2.00000
    254      -4.0944      2.00000
    255      -4.0738      2.00000
    256      -4.0612      2.00000
    257      -4.0343      2.00000
    258      -4.0190      2.00000
    259      -3.9924      2.00000
    260      -3.9479      2.00000
    261      -3.9430      2.00000
    262      -3.8850      2.00000
    263      -3.8736      2.00000
    264      -3.8528      2.00000
    265      -3.8385      2.00000
    266      -3.7886      2.00000
    267      -3.7405      2.00000
    268      -3.5715      2.00000
    269      -2.5915      2.00000
    270      -2.5655      2.00000
    271      -2.3859      2.00000
    272      -2.3852      2.00000
    273      -2.3411      2.00000
    274      -2.3361      2.00000
    275      -2.2660      1.99997
    276      -2.2349      1.99896
    277      -2.2118      1.99131
    278      -2.1996      1.97729
    279      -2.1804      1.91737
    280      -2.1354      1.35719
    281      -2.1213      1.05172
    282      -1.5706      0.00000
    283      -0.8751      0.00000
    284      -0.4767      0.00000
    285      -0.1064      0.00000
    286       0.0367      0.00000
    287       0.1065      0.00000
    288       0.3151      0.00000
    289       0.5375      0.00000
    290       0.5924      0.00000
    291       0.8211      0.00000
    292       0.9289      0.00000
    293       0.9442      0.00000
    294       1.3883      0.00000
    295       1.4227      0.00000
    296       1.5179      0.00000
    297       1.7054      0.00000
    298       1.7598      0.00000
    299       1.7732      0.00000
    300       1.8540      0.00000
    301       1.8697      0.00000
    302       1.9302      0.00000
    303       2.0057      0.00000
    304       2.0277      0.00000
    305       2.1418      0.00000
    306       2.2326      0.00000
    307       2.2741      0.00000
    308       2.3382      0.00000
    309       2.3931      0.00000
    310       2.4445      0.00000
    311       2.4771      0.00000
    312       2.4798      0.00000
    313       2.5368      0.00000
    314       2.6737      0.00000
    315       2.7273      0.00000
    316       2.7488      0.00000
    317       2.7646      0.00000
    318       2.8533      0.00000
    319       2.8635      0.00000
    320       2.8866      0.00000
    321       2.9391      0.00000
    322       2.9633      0.00000
    323       3.0072      0.00000
    324       3.0534      0.00000
    325       3.0864      0.00000
    326       3.1093      0.00000
    327       3.1353      0.00000
    328       3.1781      0.00000
    329       3.2304      0.00000
    330       3.2474      0.00000
    331       3.2859      0.00000
    332       3.3109      0.00000
    333       3.3417      0.00000
    334       3.3867      0.00000
    335       3.4638      0.00000
    336       3.5354      0.00000
    337       3.5719      0.00000
    338       3.5931      0.00000
    339       3.5945      0.00000
    340       3.6391      0.00000
    341       3.7329      0.00000
    342       3.7646      0.00000
    343       3.7670      0.00000
    344       3.8380      0.00000
    345       3.8623      0.00000
    346       3.8640      0.00000
    347       3.8872      0.00000
    348       3.9862      0.00000
    349       4.0073      0.00000
    350       4.0538      0.00000
    351       4.0547      0.00000
    352       4.0656      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9038      2.00000
      2     -31.8014      2.00000
      3     -31.2431      2.00000
      4     -31.2430      2.00000
      5     -30.3074      2.00000
      6     -30.0957      2.00000
      7     -30.0121      2.00000
      8     -30.0109      2.00000
      9     -28.5854      2.00000
     10     -28.5802      2.00000
     11     -28.5267      2.00000
     12     -28.5220      2.00000
     13     -26.7549      2.00000
     14     -26.0221      2.00000
     15     -26.0043      2.00000
     16     -25.8284      2.00000
     17     -25.8272      2.00000
     18     -25.3850      2.00000
     19     -25.1999      2.00000
     20     -25.1543      2.00000
     21     -24.9979      2.00000
     22     -24.9946      2.00000
     23     -24.5967      2.00000
     24     -24.5942      2.00000
     25     -24.5842      2.00000
     26     -24.5821      2.00000
     27     -24.5419      2.00000
     28     -24.5403      2.00000
     29     -24.5162      2.00000
     30     -24.5102      2.00000
     31     -24.4733      2.00000
     32     -24.4642      2.00000
     33     -24.3373      2.00000
     34     -24.3133      2.00000
     35     -24.2752      2.00000
     36     -24.2353      2.00000
     37     -24.2205      2.00000
     38     -24.2113      2.00000
     39     -24.2048      2.00000
     40     -24.1976      2.00000
     41     -23.6671      2.00000
     42     -23.6070      2.00000
     43     -23.6033      2.00000
     44     -23.2395      2.00000
     45     -23.2391      2.00000
     46     -23.1575      2.00000
     47     -23.1549      2.00000
     48     -22.4963      2.00000
     49     -22.1817      2.00000
     50     -22.1799      2.00000
     51     -20.6512      2.00000
     52     -20.6505      2.00000
     53     -20.5042      2.00000
     54     -20.5020      2.00000
     55     -20.4871      2.00000
     56     -20.4857      2.00000
     57     -20.4546      2.00000
     58     -20.4529      2.00000
     59     -20.2325      2.00000
     60     -20.2317      2.00000
     61     -20.0259      2.00000
     62     -20.0243      2.00000
     63     -18.5561      2.00000
     64     -18.3236      2.00000
     65     -17.3275      2.00000
     66     -16.8250      2.00000
     67     -16.7515      2.00000
     68     -15.9920      2.00000
     69     -15.9875      2.00000
     70     -15.8751      2.00000
     71     -15.4579      2.00000
     72     -15.3336      2.00000
     73     -15.3133      2.00000
     74     -15.2507      2.00000
     75     -15.2354      2.00000
     76     -15.1106      2.00000
     77     -14.8508      2.00000
     78     -14.7830      2.00000
     79     -14.7824      2.00000
     80     -14.7574      2.00000
     81     -14.7537      2.00000
     82     -14.7444      2.00000
     83     -14.7306      2.00000
     84     -14.5883      2.00000
     85     -14.5133      2.00000
     86     -14.3733      2.00000
     87     -14.2611      2.00000
     88     -14.0821      2.00000
     89     -14.0028      2.00000
     90     -13.8832      2.00000
     91     -13.7804      2.00000
     92     -13.7582      2.00000
     93     -13.6371      2.00000
     94     -13.6010      2.00000
     95     -13.5787      2.00000
     96     -13.5718      2.00000
     97     -13.5603      2.00000
     98     -13.5483      2.00000
     99     -13.5398      2.00000
    100     -13.5288      2.00000
    101     -13.5285      2.00000
    102     -13.5039      2.00000
    103     -13.4892      2.00000
    104     -13.3705      2.00000
    105     -13.1443      2.00000
    106     -12.9724      2.00000
    107     -12.6397      2.00000
    108     -12.6115      2.00000
    109     -12.5270      2.00000
    110     -12.4178      2.00000
    111     -12.2994      2.00000
    112     -12.2260      2.00000
    113     -12.1538      2.00000
    114     -12.0786      2.00000
    115     -12.0301      2.00000
    116     -11.8807      2.00000
    117     -11.8739      2.00000
    118     -11.8429      2.00000
    119     -11.6186      2.00000
    120     -11.6084      2.00000
    121     -11.5099      2.00000
    122     -11.1957      2.00000
    123     -11.1716      2.00000
    124     -11.1570      2.00000
    125     -11.1364      2.00000
    126     -11.1289      2.00000
    127     -11.1261      2.00000
    128     -11.0685      2.00000
    129     -11.0480      2.00000
    130     -10.9967      2.00000
    131     -10.9906      2.00000
    132     -10.9499      2.00000
    133     -10.9210      2.00000
    134     -10.9038      2.00000
    135     -10.8468      2.00000
    136     -10.8352      2.00000
    137     -10.4165      2.00000
    138     -10.3062      2.00000
    139     -10.2779      2.00000
    140     -10.2479      2.00000
    141     -10.1501      2.00000
    142     -10.1418      2.00000
    143     -10.1068      2.00000
    144      -9.9797      2.00000
    145      -9.9487      2.00000
    146      -9.7565      2.00000
    147      -9.4344      2.00000
    148      -9.4245      2.00000
    149      -9.1645      2.00000
    150      -9.1431      2.00000
    151      -8.9916      2.00000
    152      -8.9553      2.00000
    153      -8.9542      2.00000
    154      -8.9039      2.00000
    155      -8.8419      2.00000
    156      -8.7782      2.00000
    157      -8.7091      2.00000
    158      -8.6408      2.00000
    159      -8.5708      2.00000
    160      -8.4967      2.00000
    161      -8.4790      2.00000
    162      -8.4166      2.00000
    163      -8.3722      2.00000
    164      -8.3392      2.00000
    165      -8.3279      2.00000
    166      -8.2955      2.00000
    167      -8.2804      2.00000
    168      -8.2115      2.00000
    169      -8.2077      2.00000
    170      -8.1784      2.00000
    171      -8.1753      2.00000
    172      -8.1235      2.00000
    173      -8.1160      2.00000
    174      -8.0572      2.00000
    175      -8.0160      2.00000
    176      -7.9947      2.00000
    177      -7.9566      2.00000
    178      -7.9468      2.00000
    179      -7.8646      2.00000
    180      -7.7168      2.00000
    181      -7.6736      2.00000
    182      -7.6128      2.00000
    183      -7.6022      2.00000
    184      -7.5987      2.00000
    185      -7.5442      2.00000
    186      -7.5161      2.00000
    187      -7.4978      2.00000
    188      -7.4795      2.00000
    189      -7.4703      2.00000
    190      -7.3906      2.00000
    191      -7.3716      2.00000
    192      -7.3678      2.00000
    193      -7.3134      2.00000
    194      -7.2565      2.00000
    195      -7.2530      2.00000
    196      -7.2349      2.00000
    197      -7.2277      2.00000
    198      -7.2236      2.00000
    199      -7.1904      2.00000
    200      -6.8223      2.00000
    201      -6.8020      2.00000
    202      -6.7501      2.00000
    203      -6.7082      2.00000
    204      -6.5691      2.00000
    205      -6.5279      2.00000
    206      -6.5123      2.00000
    207      -6.4897      2.00000
    208      -6.4699      2.00000
    209      -6.4402      2.00000
    210      -6.3660      2.00000
    211      -6.2942      2.00000
    212      -6.2602      2.00000
    213      -6.2130      2.00000
    214      -6.1868      2.00000
    215      -6.1805      2.00000
    216      -6.1699      2.00000
    217      -6.0765      2.00000
    218      -6.0653      2.00000
    219      -6.0317      2.00000
    220      -6.0265      2.00000
    221      -5.9627      2.00000
    222      -5.8005      2.00000
    223      -5.7008      2.00000
    224      -5.6511      2.00000
    225      -5.6104      2.00000
    226      -5.4543      2.00000
    227      -5.4333      2.00000
    228      -5.4174      2.00000
    229      -5.3366      2.00000
    230      -5.2696      2.00000
    231      -5.2442      2.00000
    232      -5.2281      2.00000
    233      -5.2007      2.00000
    234      -5.1275      2.00000
    235      -5.1210      2.00000
    236      -4.8773      2.00000
    237      -4.7880      2.00000
    238      -4.7467      2.00000
    239      -4.7442      2.00000
    240      -4.6574      2.00000
    241      -4.5564      2.00000
    242      -4.5358      2.00000
    243      -4.5097      2.00000
    244      -4.4779      2.00000
    245      -4.4727      2.00000
    246      -4.4400      2.00000
    247      -4.3975      2.00000
    248      -4.3843      2.00000
    249      -4.2823      2.00000
    250      -4.2775      2.00000
    251      -4.2149      2.00000
    252      -4.1956      2.00000
    253      -4.1065      2.00000
    254      -4.0893      2.00000
    255      -4.0866      2.00000
    256      -4.0634      2.00000
    257      -4.0328      2.00000
    258      -4.0253      2.00000
    259      -3.9837      2.00000
    260      -3.9650      2.00000
    261      -3.9289      2.00000
    262      -3.9112      2.00000
    263      -3.8741      2.00000
    264      -3.8496      2.00000
    265      -3.8400      2.00000
    266      -3.7815      2.00000
    267      -3.7410      2.00000
    268      -3.5704      2.00000
    269      -2.5919      2.00000
    270      -2.5658      2.00000
    271      -2.3686      2.00000
    272      -2.3650      2.00000
    273      -2.3338      2.00000
    274      -2.3334      2.00000
    275      -2.2687      1.99998
    276      -2.2356      1.99902
    277      -2.1822      1.92609
    278      -2.1641      1.79763
    279      -2.1584      1.73408
    280      -2.1431      1.50359
    281      -2.1076      0.74579
    282      -1.3008      0.00000
    283      -1.0163      0.00000
    284      -0.6856      0.00000
    285      -0.4688      0.00000
    286      -0.2908      0.00000
    287       0.2857      0.00000
    288       0.5148      0.00000
    289       0.7464      0.00000
    290       0.8922      0.00000
    291       0.9121      0.00000
    292       0.9465      0.00000
    293       1.1286      0.00000
    294       1.3384      0.00000
    295       1.4073      0.00000
    296       1.4511      0.00000
    297       1.5002      0.00000
    298       1.5619      0.00000
    299       1.6905      0.00000
    300       1.8406      0.00000
    301       1.9179      0.00000
    302       2.0875      0.00000
    303       2.0934      0.00000
    304       2.1182      0.00000
    305       2.1913      0.00000
    306       2.2948      0.00000
    307       2.3339      0.00000
    308       2.3497      0.00000
    309       2.4415      0.00000
    310       2.4798      0.00000
    311       2.5498      0.00000
    312       2.5992      0.00000
    313       2.6511      0.00000
    314       2.7003      0.00000
    315       2.7449      0.00000
    316       2.7583      0.00000
    317       2.7785      0.00000
    318       2.7941      0.00000
    319       2.8119      0.00000
    320       2.8454      0.00000
    321       2.9361      0.00000
    322       2.9471      0.00000
    323       3.0115      0.00000
    324       3.0130      0.00000
    325       3.0583      0.00000
    326       3.0895      0.00000
    327       3.1175      0.00000
    328       3.1497      0.00000
    329       3.1689      0.00000
    330       3.2478      0.00000
    331       3.2816      0.00000
    332       3.3298      0.00000
    333       3.3376      0.00000
    334       3.3711      0.00000
    335       3.3986      0.00000
    336       3.5254      0.00000
    337       3.5254      0.00000
    338       3.5452      0.00000
    339       3.5542      0.00000
    340       3.6814      0.00000
    341       3.6974      0.00000
    342       3.7376      0.00000
    343       3.7509      0.00000
    344       3.7608      0.00000
    345       3.7850      0.00000
    346       3.8799      0.00000
    347       3.9010      0.00000
    348       3.9171      0.00000
    349       3.9274      0.00000
    350       3.9673      0.00000
    351       4.0394      0.00000
    352       4.0526      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.643  -0.306  -0.000  -0.002   0.003  -0.000  -0.002   0.003
 -0.306  -1.858  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.000  -0.000 -17.273   0.000  -0.000 -17.008   0.000  -0.000
 -0.002  -0.002   0.000 -17.286  -0.003   0.000 -17.021  -0.003
  0.003   0.004  -0.000  -0.003 -17.290  -0.000  -0.003 -17.025
 -0.000  -0.000 -17.008   0.000  -0.000 -16.740   0.000  -0.000
 -0.002  -0.002   0.000 -17.021  -0.003   0.000 -16.753  -0.002
  0.003   0.004  -0.000  -0.003 -17.025  -0.000  -0.002 -16.756
 -0.000  -0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.002  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.002  -0.001   0.000  -0.003  -0.002   0.000  -0.003  -0.002
 -0.002  -0.000  -0.000   0.003  -0.002  -0.000   0.003  -0.002
 -0.007  -0.002   0.000   0.000   0.004   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.029   0.058   0.000   0.030  -0.059   0.000   0.000   0.002   0.002   0.005
 -0.007   0.188   0.000   0.008  -0.140   0.000   0.006   0.106   0.000   0.000  -0.007  -0.010  -0.015
  0.000   0.000   3.825   0.000   0.000  -1.712   0.000   0.000  -0.059   0.039   0.000   0.000   0.000
 -0.029   0.008   0.000   2.796  -0.331   0.000  -0.842   0.295   0.000   0.000   0.004  -0.012  -0.035
  0.058  -0.140   0.000  -0.331   2.581   0.000   0.295  -0.668   0.000   0.000   0.027  -0.026   0.004
  0.000   0.000  -1.712   0.000   0.000   1.615   0.000   0.000   0.047  -0.031   0.000   0.000   0.000
  0.030   0.006   0.000  -0.842   0.295   0.000   0.898  -0.261   0.000   0.000   0.001   0.005   0.030
 -0.059   0.106   0.000   0.295  -0.668   0.000  -0.261   0.763   0.000   0.000  -0.020   0.025  -0.009
  0.000   0.000  -0.059   0.000   0.000   0.047   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.039   0.000   0.000  -0.031   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.007   0.000   0.004   0.027   0.000   0.001  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.010   0.000  -0.012  -0.026   0.000   0.005   0.025   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.015   0.000  -0.035   0.004   0.000   0.030  -0.009   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195641
  Edisp (eV):   -8.51570

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   94254.02036 92580.87798************    -0.00000    -0.00000   102.97453
  Hartree103315.38923102282.29077-91064.41516    -0.00000    -0.00000   180.63264
  E(xc)   -2500.78882 -2504.15534 -2503.52897     0.00000    -0.00000     0.99187
  Local  ************************187869.97452     0.00000     0.00000  -275.86987
  n-local  -662.50495  -674.71049  -674.68293     0.00000     0.00000   -11.46701
  augment   147.65794   160.35207   161.00407    -0.00000     0.00000    -1.41815
  Kinetic 10094.00971 10304.19548 10275.23484     0.00000     0.00000     6.96816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.63191    -8.94712    -7.18140    -0.00000     0.00000     0.19311
  -------------------------------------------------------------------------------------
  Total       3.77306     5.38567    -8.42792     0.00000     0.00000     3.00528
  in kB       1.64069     2.34192    -3.66482     0.00000     0.00000     1.30682
  external pressure =        0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.133E+03 0.363E-11 0.881E+03   -.131E+03 0.116E-13 -.882E+03   -.145E+01 0.000E+00 0.649E+00   0.215E+00 0.184E-11 -.234E+00
   -.143E+03 0.116E-11 -.608E+02   0.143E+03 0.115E-12 0.572E+02   0.617E+00 0.000E+00 0.365E+01   0.180E-01 0.455E-12 -.106E+00
   0.719E+02 -.791E+02 0.142E+03   -.719E+02 0.788E+02 -.145E+03   -.397E-01 0.339E+00 0.325E+01   0.468E-02 -.608E-01 0.210E-01
   0.719E+02 0.791E+02 0.142E+03   -.719E+02 -.788E+02 -.145E+03   -.397E-01 -.339E+00 0.325E+01   0.468E-02 0.608E-01 0.210E-01
   -.104E+03 -.142E-11 0.780E+01   0.105E+03 -.897E-13 -.992E+01   -.879E+00 0.000E+00 0.221E+01   -.284E-02 -.857E-12 -.599E-01
   0.118E+03 -.123E-11 0.901E+03   -.116E+03 -.315E-13 -.903E+03   -.142E+01 0.000E+00 0.227E+01   -.215E+00 -.143E-11 0.589E-01
   -.567E+02 -.937E+02 0.803E+03   0.576E+02 0.933E+02 -.806E+03   -.542E+00 0.114E+00 0.303E+01   -.347E+00 0.141E+00 -.128E+00
   -.567E+02 0.937E+02 0.803E+03   0.576E+02 -.933E+02 -.806E+03   -.542E+00 -.114E+00 0.303E+01   -.347E+00 -.141E+00 -.128E+00
   0.571E+01 0.607E+01 0.864E+02   -.581E+01 -.608E+01 -.881E+02   0.503E-01 0.155E+00 0.169E+01   0.118E-01 -.231E-01 -.686E-01
   0.571E+01 -.607E+01 0.864E+02   -.581E+01 0.608E+01 -.881E+02   0.503E-01 -.155E+00 0.169E+01   0.118E-01 0.231E-01 -.686E-01
   0.985E+01 0.172E+02 -.224E+03   -.981E+01 -.163E+02 0.223E+03   -.651E-01 -.916E+00 0.874E+00   -.475E-02 0.763E-02 -.125E-01
   0.985E+01 -.172E+02 -.224E+03   -.981E+01 0.163E+02 0.223E+03   -.651E-01 0.916E+00 0.874E+00   -.475E-02 -.763E-02 -.125E-01
   0.217E+02 -.420E-12 -.218E+03   -.213E+02 0.312E-13 0.218E+03   -.343E+00 0.000E+00 0.248E-01   -.163E-02 -.415E-12 -.104E-02
   0.306E+02 0.324E-12 -.280E+03   -.309E+02 0.560E-13 0.278E+03   0.400E+00 0.000E+00 0.140E+01   0.119E-01 0.139E-12 -.220E-01
   -.534E+00 -.196E+02 -.181E+03   0.357E+00 0.187E+02 0.182E+03   0.118E+00 0.699E+00 -.713E+00   0.302E-02 0.447E-03 -.689E-02
   -.534E+00 0.196E+02 -.181E+03   0.357E+00 -.187E+02 0.182E+03   0.118E+00 -.699E+00 -.713E+00   0.302E-02 -.447E-03 -.689E-02
   0.149E+02 0.680E+01 -.355E+03   -.118E+02 -.756E+01 0.347E+03   -.259E+01 0.122E+01 0.704E+01   -.811E-02 -.122E-01 -.224E-01
   0.149E+02 -.680E+01 -.355E+03   -.118E+02 0.756E+01 0.347E+03   -.259E+01 -.122E+01 0.704E+01   -.811E-02 0.122E-01 -.224E-01
   0.185E+02 -.123E+02 -.393E+03   -.159E+02 0.134E+02 0.389E+03   -.275E+01 -.113E+01 0.453E+01   0.155E-01 0.104E-01 -.615E-01
   0.185E+02 0.123E+02 -.393E+03   -.159E+02 -.134E+02 0.389E+03   -.275E+01 0.113E+01 0.453E+01   0.155E-01 -.104E-01 -.615E-01
   0.646E+01 -.582E+01 0.751E+03   -.657E+01 0.525E+01 -.756E+03   0.639E-01 0.865E+00 0.477E+01   0.678E-01 0.260E-01 -.211E+00
   0.646E+01 0.582E+01 0.751E+03   -.657E+01 -.525E+01 -.756E+03   0.639E-01 -.865E+00 0.477E+01   0.678E-01 -.260E-01 -.211E+00
   -.279E+00 0.363E+02 0.707E+03   -.725E+00 -.360E+02 -.711E+03   0.109E+01 -.278E+00 0.332E+01   -.103E+00 0.302E-02 0.148E+00
   -.279E+00 -.363E+02 0.707E+03   -.725E+00 0.360E+02 -.711E+03   0.109E+01 0.278E+00 0.332E+01   -.103E+00 -.302E-02 0.148E+00
   0.104E+03 0.565E-13 0.250E+02   -.103E+03 0.150E-12 -.252E+02   -.365E+00 0.000E+00 0.251E+00   -.227E-01 0.556E-12 -.129E+00
   -.697E+02 -.181E-11 -.677E+03   0.702E+02 0.206E-12 0.677E+03   -.286E+00 0.000E+00 0.630E-01   -.297E-01 0.132E-11 -.394E-01
   -.520E+02 -.950E+02 -.194E+03   0.522E+02 0.949E+02 0.193E+03   -.264E+00 0.114E+00 0.933E+00   -.464E-02 -.134E-01 -.299E-01
   -.520E+02 0.950E+02 -.194E+03   0.522E+02 -.949E+02 0.193E+03   -.264E+00 -.114E+00 0.933E+00   -.464E-02 0.134E-01 -.299E-01
   0.283E+02 0.996E-14 0.245E+03   -.263E+02 -.107E-12 -.248E+03   -.202E+01 0.000E+00 0.345E+01   0.234E-01 -.668E-12 0.189E-01
   0.245E+02 0.216E-11 0.649E+03   -.250E+02 -.142E-13 -.649E+03   0.442E+00 0.000E+00 0.586E+00   -.905E-02 0.707E-13 -.526E-01
   -.824E+01 -.708E+02 0.364E+03   0.774E+01 0.709E+02 -.365E+03   0.379E+00 -.201E+00 0.945E+00   0.492E-01 0.643E-01 -.601E-01
   -.824E+01 0.708E+02 0.364E+03   0.774E+01 -.709E+02 -.365E+03   0.379E+00 0.201E+00 0.945E+00   0.492E-01 -.643E-01 -.601E-01
   -.284E+02 -.214E+03 -.766E+03   0.285E+02 0.243E+03 0.795E+03   -.135E+00 -.292E+02 -.287E+02   0.175E-01 0.157E-01 -.299E-01
   -.284E+02 0.214E+03 -.766E+03   0.285E+02 -.243E+03 0.795E+03   -.135E+00 0.292E+02 -.287E+02   0.175E-01 -.157E-01 -.299E-01
   -.370E+02 0.260E+03 -.620E+03   0.374E+02 -.296E+03 0.638E+03   -.302E+00 0.354E+02 -.182E+02   -.161E-01 -.391E-03 -.309E-01
   -.370E+02 -.260E+03 -.620E+03   0.374E+02 0.296E+03 0.638E+03   -.302E+00 -.354E+02 -.182E+02   -.161E-01 0.391E-03 -.309E-01
   0.263E+03 -.383E+02 -.301E+03   -.302E+03 0.472E+02 0.288E+03   0.389E+02 -.895E+01 0.130E+02   0.538E-02 -.128E-01 -.187E-01
   0.263E+03 0.383E+02 -.301E+03   -.302E+03 -.472E+02 0.288E+03   0.389E+02 0.895E+01 0.130E+02   0.538E-02 0.128E-01 -.187E-01
   -.506E+02 -.173E+03 -.635E+03   0.644E+02 0.197E+03 0.652E+03   -.140E+02 -.234E+02 -.170E+02   -.111E-01 -.179E-02 -.615E-02
   -.506E+02 0.173E+03 -.635E+03   0.644E+02 -.197E+03 0.652E+03   -.140E+02 0.234E+02 -.170E+02   -.111E-01 0.179E-02 -.615E-02
   -.410E+02 0.187E+03 -.616E+03   0.536E+02 -.220E+03 0.630E+03   -.127E+02 0.326E+02 -.141E+02   0.444E-01 0.266E-01 -.834E-01
   -.410E+02 -.187E+03 -.616E+03   0.536E+02 0.220E+03 0.630E+03   -.127E+02 -.326E+02 -.141E+02   0.444E-01 -.266E-01 -.834E-01
   0.259E+03 0.148E+02 -.324E+03   -.299E+03 -.186E+02 0.309E+03   0.394E+02 0.388E+01 0.150E+02   -.374E-02 0.995E-02 -.698E-01
   0.259E+03 -.148E+02 -.324E+03   -.299E+03 0.186E+02 0.309E+03   0.394E+02 -.388E+01 0.150E+02   -.374E-02 -.995E-02 -.698E-01
   -.123E+03 -.255E+02 0.853E+02   0.147E+03 0.276E+02 -.133E+03   -.250E+02 -.207E+01 0.480E+02   0.518E-03 -.239E-01 -.574E-01
   -.123E+03 0.255E+02 0.853E+02   0.147E+03 -.276E+02 -.133E+03   -.250E+02 0.207E+01 0.480E+02   0.518E-03 0.239E-01 -.574E-01
   -.137E+03 -.273E+02 0.501E+02   0.163E+03 0.319E+02 -.950E+02   -.261E+02 -.462E+01 0.450E+02   0.854E-02 -.110E-01 -.518E-01
   -.137E+03 0.273E+02 0.501E+02   0.163E+03 -.319E+02 -.950E+02   -.261E+02 0.462E+01 0.450E+02   0.854E-02 0.110E-01 -.518E-01
   0.939E+02 0.215E-11 -.565E+03   -.714E+02 0.203E-12 0.583E+03   -.225E+02 0.000E+00 -.180E+02   -.492E-01 0.723E-12 -.133E+00
   0.968E+01 0.917E+02 -.119E+01   -.985E+01 -.519E+02 0.387E+00   0.264E+00 -.398E+02 0.830E+00   0.277E-01 -.333E-01 -.917E-01
   0.968E+01 -.917E+02 -.119E+01   -.985E+01 0.519E+02 0.387E+00   0.264E+00 0.398E+02 0.830E+00   0.277E-01 0.333E-01 -.917E-01
   -.922E+02 -.471E+02 -.795E+03   0.108E+03 0.319E+02 0.825E+03   -.156E+02 0.155E+02 -.301E+02   -.499E-02 0.116E-01 -.998E-02
   -.922E+02 0.471E+02 -.795E+03   0.108E+03 -.319E+02 0.825E+03   -.156E+02 -.155E+02 -.301E+02   -.499E-02 -.116E-01 -.998E-02
   -.108E+03 -.310E+01 -.677E+03   0.116E+03 0.341E+02 0.683E+03   -.835E+01 -.307E+02 -.606E+01   0.551E-02 0.576E-02 -.269E-01
   -.108E+03 0.310E+01 -.677E+03   0.116E+03 -.341E+02 0.683E+03   -.835E+01 0.307E+02 -.606E+01   0.551E-02 -.576E-02 -.269E-01
   0.102E+02 0.519E+02 0.107E+03   -.304E+02 -.370E+02 -.136E+03   0.201E+02 -.147E+02 0.295E+02   -.306E-01 -.310E-01 -.128E+00
   0.102E+02 -.519E+02 0.107E+03   -.304E+02 0.370E+02 -.136E+03   0.201E+02 0.147E+02 0.295E+02   -.306E-01 0.310E-01 -.128E+00
   0.223E+01 -.269E-12 0.570E+03   -.228E+02 0.405E-13 -.611E+03   0.206E+02 0.000E+00 0.408E+02   -.812E-01 0.523E-12 -.907E-01
   0.213E+02 -.260E+03 0.907E+03   -.271E+02 0.302E+03 -.927E+03   0.581E+01 -.429E+02 0.207E+02   -.604E-01 0.210E+00 -.473E-01
   0.213E+02 0.260E+03 0.907E+03   -.271E+02 -.302E+03 -.927E+03   0.581E+01 0.429E+02 0.207E+02   -.604E-01 -.210E+00 -.473E-01
   -.985E+00 0.324E+03 0.723E+03   -.252E+01 -.370E+03 -.719E+03   0.340E+01 0.455E+02 -.393E+01   0.889E-01 0.281E+00 -.116E+00
   -.985E+00 -.324E+03 0.723E+03   -.252E+01 0.370E+03 -.719E+03   0.340E+01 -.455E+02 -.393E+01   0.889E-01 -.281E+00 -.116E+00
   -.230E+03 -.699E+02 0.975E+03   0.270E+03 0.794E+02 -.100E+04   -.399E+02 -.962E+01 0.264E+02   -.238E+00 0.463E-01 0.520E-01
   -.230E+03 0.699E+02 0.975E+03   0.270E+03 -.794E+02 -.100E+04   -.399E+02 0.962E+01 0.264E+02   -.238E+00 -.463E-01 0.520E-01
   0.236E+03 -.838E+02 0.956E+03   -.275E+03 0.982E+02 -.982E+03   0.394E+02 -.145E+02 0.264E+02   0.275E+00 0.267E-01 0.493E-01
   0.236E+03 0.838E+02 0.956E+03   -.275E+03 -.982E+02 -.982E+03   0.394E+02 0.145E+02 0.264E+02   0.275E+00 -.267E-01 0.493E-01
   0.411E+02 0.211E+03 0.100E+04   -.494E+02 -.243E+03 -.104E+04   0.829E+01 0.327E+02 0.352E+02   -.782E-01 -.450E-01 -.845E-01
   0.411E+02 -.211E+03 0.100E+04   -.494E+02 0.243E+03 -.104E+04   0.829E+01 -.327E+02 0.352E+02   -.782E-01 0.450E-01 -.845E-01
   -.223E+03 0.960E+02 0.666E+03   0.262E+03 -.993E+02 -.667E+03   -.398E+02 0.307E+01 0.351E+00   0.241E+00 0.102E+00 0.203E-01
   -.223E+03 -.960E+02 0.666E+03   0.262E+03 0.993E+02 -.667E+03   -.398E+02 -.307E+01 0.351E+00   0.241E+00 -.102E+00 0.203E-01
   0.669E+00 -.185E+03 0.291E+03   0.157E+01 0.208E+03 -.265E+03   -.230E+01 -.226E+02 -.264E+02   0.162E-01 -.455E-01 -.311E+00
   0.669E+00 0.185E+03 0.291E+03   0.157E+01 -.208E+03 -.265E+03   -.230E+01 0.226E+02 -.264E+02   0.162E-01 0.455E-01 -.311E+00
   0.159E+03 0.102E+03 0.307E+03   -.182E+03 -.108E+03 -.276E+03   0.232E+02 0.600E+01 -.310E+02   -.159E+00 0.312E-01 0.143E+00
   0.159E+03 -.102E+03 0.307E+03   -.182E+03 0.108E+03 -.276E+03   0.232E+02 -.600E+01 -.310E+02   -.159E+00 -.312E-01 0.143E+00
   0.111E+02 -.184E-12 -.862E+03   -.399E+02 0.115E-12 0.839E+03   0.287E+02 0.000E+00 0.225E+02   0.963E-01 0.145E-13 -.141E-01
   0.396E+02 0.174E-11 -.811E+03   -.111E+02 -.117E-12 0.826E+03   -.281E+02 0.000E+00 -.160E+02   0.302E-02 -.936E-12 -.812E-02
   -.364E+02 0.899E-12 -.843E+03   0.954E+01 0.454E-12 0.817E+03   0.268E+02 0.000E+00 0.254E+02   -.105E-01 -.939E-12 0.124E-01
   -.365E+02 0.660E+02 0.351E+03   0.183E+02 -.364E+02 -.359E+03   0.184E+02 -.298E+02 0.741E+01   -.668E-01 0.948E-01 -.135E+00
   -.365E+02 -.660E+02 0.351E+03   0.183E+02 0.364E+02 -.359E+03   0.184E+02 0.298E+02 0.741E+01   -.668E-01 -.948E-01 -.135E+00
   0.848E+01 0.130E+02 -.823E+03   0.109E+02 -.333E+02 0.803E+03   -.195E+02 0.203E+02 0.202E+02   0.126E-01 0.124E-01 -.388E-02
   0.848E+01 -.130E+02 -.823E+03   0.109E+02 0.333E+02 0.803E+03   -.195E+02 -.203E+02 0.202E+02   0.126E-01 -.124E-01 -.388E-02
   0.177E+02 -.170E+02 -.828E+03   -.758E+01 0.448E+02 0.815E+03   -.100E+02 -.281E+02 0.130E+02   -.595E-01 0.905E-01 -.104E-01
   0.177E+02 0.170E+02 -.828E+03   -.758E+01 -.448E+02 0.815E+03   -.100E+02 0.281E+02 0.130E+02   -.595E-01 -.905E-01 -.104E-01
   -.155E+02 0.715E+02 0.306E+03   0.981E+01 -.500E+02 -.280E+03   0.562E+01 -.214E+02 -.254E+02   0.143E+00 0.960E-01 -.456E-01
   -.155E+02 -.715E+02 0.306E+03   0.981E+01 0.500E+02 -.280E+03   0.562E+01 0.214E+02 -.254E+02   0.143E+00 -.960E-01 -.456E-01
   0.425E+02 -.113E-11 -.294E+03   -.196E+02 -.808E-13 0.264E+03   -.228E+02 0.000E+00 0.305E+02   0.105E-01 -.163E-11 -.106E-02
   0.183E+02 0.140E-12 0.370E+01   -.176E+02 0.327E-13 -.994E+01   -.785E+00 0.000E+00 0.643E+01   -.344E-02 0.111E-12 -.192E-01
   0.796E+02 0.354E-14 -.103E+03   -.872E+02 0.370E-13 0.105E+03   0.765E+01 0.000E+00 -.159E+01   -.109E-01 0.149E-12 -.149E-01
   0.430E+02 0.492E+02 0.338E+02   -.484E+02 -.525E+02 -.367E+02   0.529E+01 0.315E+01 0.274E+01   0.683E-02 -.588E-02 -.138E-01
   0.430E+02 -.492E+02 0.338E+02   -.484E+02 0.525E+02 -.367E+02   0.529E+01 -.315E+01 0.274E+01   0.683E-02 0.588E-02 -.138E-01
   -.392E+02 0.800E+02 -.503E+02   0.442E+02 -.857E+02 0.542E+02   -.495E+01 0.557E+01 -.387E+01   0.153E-02 -.349E-02 -.157E-01
   -.392E+02 -.800E+02 -.503E+02   0.442E+02 0.857E+02 0.542E+02   -.495E+01 -.557E+01 -.387E+01   0.153E-02 0.349E-02 -.157E-01
   -.474E+02 -.339E+02 -.522E+02   0.512E+02 0.354E+02 0.469E+02   -.374E+01 -.147E+01 0.512E+01   0.151E-03 0.727E-03 -.302E-02
   -.474E+02 0.339E+02 -.522E+02   0.512E+02 -.354E+02 0.469E+02   -.374E+01 0.147E+01 0.512E+01   0.151E-03 -.727E-03 -.302E-02
   0.304E+02 -.447E+02 -.116E+03   -.366E+02 0.486E+02 0.115E+03   0.629E+01 -.406E+01 0.113E+01   -.121E-02 0.847E-03 -.118E-02
   0.304E+02 0.447E+02 -.116E+03   -.366E+02 -.486E+02 0.115E+03   0.629E+01 0.406E+01 0.113E+01   -.121E-02 -.847E-03 -.118E-02
   -.634E+02 0.478E+02 -.893E+02   0.689E+02 -.529E+02 0.882E+02   -.543E+01 0.510E+01 0.102E+01   -.487E-03 0.785E-03 -.590E-02
   -.634E+02 -.478E+02 -.893E+02   0.689E+02 0.529E+02 0.882E+02   -.543E+01 -.510E+01 0.102E+01   -.487E-03 -.785E-03 -.590E-02
   0.356E+02 0.385E+02 -.125E+03   -.428E+02 -.429E+02 0.126E+03   0.695E+01 0.409E+01 -.487E+00   0.514E-02 0.234E-02 -.575E-02
   0.356E+02 -.385E+02 -.125E+03   -.428E+02 0.429E+02 0.126E+03   0.695E+01 -.409E+01 -.487E+00   0.514E-02 -.234E-02 -.575E-02
   -.240E+01 0.799E+02 0.689E+01   0.372E+01 -.879E+02 -.590E+01   -.121E+01 0.780E+01 -.858E+00   -.501E-02 -.237E-02 -.205E-01
   -.240E+01 -.799E+02 0.689E+01   0.372E+01 0.879E+02 -.590E+01   -.121E+01 -.780E+01 -.858E+00   -.501E-02 0.237E-02 -.205E-01
   -.365E+02 -.334E+02 -.497E+02   0.405E+02 0.373E+02 0.559E+02   -.411E+01 -.399E+01 -.609E+01   -.338E-02 -.439E-02 -.151E-01
   -.365E+02 0.334E+02 -.497E+02   0.405E+02 -.373E+02 0.559E+02   -.411E+01 0.399E+01 -.609E+01   -.338E-02 0.439E-02 -.151E-01
   0.342E+02 0.266E-14 -.585E+01   -.378E+02 0.117E-14 0.133E+02   0.360E+01 0.000E+00 -.730E+01   -.107E-01 0.757E-13 -.172E-01
   -.776E+02 -.722E-12 0.754E+02   0.859E+02 0.483E-14 -.740E+02   -.815E+01 0.000E+00 -.126E+01   -.525E-02 0.677E-13 -.114E-01
   -.194E+01 -.425E-12 -.227E+03   0.199E+01 0.158E-13 0.235E+03   0.257E-01 0.000E+00 -.840E+01   0.120E-01 -.402E-13 0.634E-02
   -.745E+02 0.517E-12 -.113E+03   0.814E+02 0.165E-13 0.111E+03   -.701E+01 0.000E+00 0.273E+01   0.722E-02 0.429E-13 -.361E-02
   0.693E+00 -.183E-12 -.154E+03   0.887E+00 -.170E-13 0.162E+03   -.175E+01 0.000E+00 -.815E+01   0.192E-02 -.263E-12 -.653E-03
   0.633E+01 -.505E-12 -.221E+03   -.779E+01 -.208E-15 0.230E+03   0.150E+01 0.000E+00 -.843E+01   0.211E-03 -.447E-13 0.181E-02
   0.963E+02 0.496E-13 -.115E+03   -.105E+03 -.195E-13 0.114E+03   0.830E+01 0.000E+00 0.133E+01   0.259E-04 -.146E-12 -.155E-02
   -.944E+02 0.113E-12 -.125E+03   0.103E+03 0.201E-12 0.124E+03   -.826E+01 0.000E+00 0.171E+01   -.536E-03 -.121E-12 0.124E-02
   -.682E+02 0.254E+02 -.910E+01   0.750E+02 -.266E+02 0.143E+02   -.663E+01 0.120E+01 -.521E+01   -.954E-02 0.976E-02 -.136E-01
   -.682E+02 -.254E+02 -.910E+01   0.750E+02 0.266E+02 0.143E+02   -.663E+01 -.120E+01 -.521E+01   -.954E-02 -.976E-02 -.136E-01
   0.295E+01 0.732E+02 0.118E+03   -.406E+01 -.797E+02 -.122E+03   0.116E+01 0.650E+01 0.419E+01   -.993E-02 0.191E-01 -.156E-01
   0.295E+01 -.732E+02 0.118E+03   -.406E+01 0.797E+02 -.122E+03   0.116E+01 -.650E+01 0.419E+01   -.993E-02 -.191E-01 -.156E-01
   0.630E+02 0.201E+02 -.195E+03   -.686E+02 -.223E+02 0.200E+03   0.592E+01 0.248E+01 -.511E+01   0.159E-02 0.210E-02 0.124E-02
   0.630E+02 -.201E+02 -.195E+03   -.686E+02 0.223E+02 0.200E+03   0.592E+01 -.248E+01 -.511E+01   0.159E-02 -.210E-02 0.124E-02
   -.960E+01 -.583E+02 -.150E+03   0.116E+02 0.659E+02 0.151E+03   -.210E+01 -.735E+01 -.101E+01   0.968E-03 0.103E-03 -.768E-03
   -.960E+01 0.583E+02 -.150E+03   0.116E+02 -.659E+02 0.151E+03   -.210E+01 0.735E+01 -.101E+01   0.968E-03 -.103E-03 -.768E-03
   0.729E+02 0.250E+02 -.173E+03   -.798E+02 -.272E+02 0.176E+03   0.701E+01 0.230E+01 -.337E+01   -.119E-01 0.676E-02 0.302E-02
   0.729E+02 -.250E+02 -.173E+03   -.798E+02 0.272E+02 0.176E+03   0.701E+01 -.230E+01 -.337E+01   -.119E-01 -.676E-02 0.302E-02
   -.456E+02 0.554E+02 -.161E+03   0.501E+02 -.604E+02 0.162E+03   -.459E+01 0.502E+01 -.167E+01   -.451E-02 0.113E-01 0.352E-02
   -.456E+02 -.554E+02 -.161E+03   0.501E+02 0.604E+02 0.162E+03   -.459E+01 -.502E+01 -.167E+01   -.451E-02 -.113E-01 0.352E-02
   -.336E+02 0.878E+02 0.825E+02   0.374E+02 -.952E+02 -.839E+02   -.378E+01 0.724E+01 0.141E+01   0.177E-01 0.156E-01 -.814E-02
   -.336E+02 -.878E+02 0.825E+02   0.374E+02 0.952E+02 -.839E+02   -.378E+01 -.724E+01 0.141E+01   0.177E-01 -.156E-01 -.814E-02
   0.128E+02 0.716E+01 0.109E+03   -.158E+02 -.666E+01 -.113E+03   0.295E+01 -.712E+00 0.414E+01   0.531E-01 0.208E-01 0.177E-01
   0.128E+02 -.716E+01 0.109E+03   -.158E+02 0.666E+01 -.113E+03   0.295E+01 0.712E+00 0.414E+01   0.531E-01 -.208E-01 0.177E-01
   0.198E+02 0.425E-13 -.199E+02   -.221E+02 -.160E-13 0.236E+02   0.230E+01 0.000E+00 -.362E+01   0.184E-02 -.193E-12 -.119E-02
   0.745E+02 -.297E-12 -.379E+02   -.821E+02 -.170E-13 0.366E+02   0.771E+01 0.000E+00 0.139E+01   0.535E-03 -.243E-12 -.173E-02
 -----------------------------------------------------------------------------------------------
   0.306E+02 0.115E-09 -.314E+03   0.441E-12 -.447E-12 -.838E-12   -.303E+02 0.000E+00 0.318E+03   -.282E+00 -.190E-11 -.410E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.41032      8.02780      1.30092         0.064997      0.000000     -0.094385
      4.92388      8.02780      5.57906         0.097860      0.000000      0.064983
      5.33369     12.96182      4.26059        -0.005446     -0.031647      0.028330
      5.33369      3.09378      4.26059        -0.005446      0.031647      0.028330
      0.60768      0.00000      5.33750        -0.068640      0.000000      0.082011
      3.27087      0.00000      1.24951         0.031653      0.000000     -0.269286
      2.71414      5.39239      1.78665        -0.036490     -0.141465     -0.111324
      2.71414     10.66321      1.78665        -0.036490      0.141465     -0.111324
      9.12919     11.76007      3.16433        -0.038889      0.170120     -0.010550
      9.12919      4.29553      3.16433        -0.038889     -0.170120     -0.010550
      1.06819     11.71955      8.60431        -0.032958     -0.089943     -0.036706
      1.06819      4.33605      8.60431        -0.032958      0.089943     -0.036706
      8.06830      0.00000      8.91247         0.040657      0.000000      0.280887
      3.13568      8.02780      9.11971         0.144307      0.000000      0.074804
      5.95191     12.37792      8.25983        -0.044250     -0.135630      0.109754
      5.95191      3.67768      8.25983        -0.044250      0.135630      0.109754
      8.51447     13.35802      7.13235         0.450010      0.506570     -0.600144
      8.51447      2.69758      7.13235         0.450010     -0.506570     -0.600144
      3.67916     10.83567      7.44670        -0.114456     -0.051237      0.088745
      3.67916      5.21993      7.44670        -0.114456      0.051237      0.088745
      9.22345      5.24738      0.58743         0.000960      0.339253      0.324641
      9.22345     10.80822      0.58743         0.000960     -0.339253      0.324641
      4.79484      2.96195      0.84305        -0.015619      0.075760      0.086670
      4.79484     13.09365      0.84305        -0.015619     -0.075760      0.086670
      1.89879      8.02780      5.24617        -0.149777      0.000000     -0.091294
      7.96371      8.02780      8.76829         0.180881      0.000000      0.088970
      2.85827     14.10316      6.29550         0.004127     -0.036190      0.068713
      2.85827      1.95244      6.29550         0.004127      0.036190      0.068713
      6.76882      0.00000      4.40509         0.009383      0.000000     -0.028716
      0.34614      0.00000      2.47573        -0.077023      0.000000     -0.187771
      5.66365      6.18702      3.40153        -0.071338     -0.121523     -0.069435
      5.66365      9.86858      3.40153        -0.071338      0.121523     -0.069435
      4.03800     11.91879      8.44910         0.002197     -0.182390      0.013125
      4.03800      4.13681      8.44910         0.002197      0.182390      0.013125
      8.85430     12.11618      7.91513         0.119359     -0.066460      0.161807
      8.85430      3.93942      7.91513         0.119359      0.066460      0.161807
      7.02076     13.42559      7.03133        -0.150705     -0.053022      0.111482
      7.02076      2.63001      7.03133        -0.150705      0.053022      0.111482
      8.91572     14.54286      8.04269        -0.178759     -0.105524     -0.025468
      8.91572      1.51274      8.04269        -0.178759      0.105524     -0.025468
      4.01805      9.51817      8.10337        -0.049752      0.037109     -0.108149
      4.01805      6.53743      8.10337        -0.049752     -0.037109     -0.108149
      2.19990     10.88631      7.24996        -0.065417      0.049345      0.088753
      2.19990      5.16929      7.24996        -0.065417     -0.049345      0.088753
      9.20188     13.45634      5.86776        -0.358561     -0.013352      0.641069
      9.20188      2.59926      5.86776        -0.358561      0.013352      0.641069
      4.44740     10.99264      6.22686         0.007257      0.011255      0.095930
      4.44740      5.06296      6.22686         0.007257     -0.011255      0.095930
      1.39127      8.02780      8.13077         0.096934      0.000000     -0.222963
      7.91491     11.04156      4.84314         0.117993      0.085046     -0.033840
      7.91491      5.01404      4.84314         0.117993     -0.085046     -0.033840
      1.69957     13.59085      8.98402        -0.251170      0.202477      0.072696
      1.69957      2.46475      8.98402        -0.251170     -0.202477      0.072696
      6.49963     10.56092      8.82102        -0.059320      0.337301      0.136024
      6.49963      5.49468      8.82102        -0.059320     -0.337301      0.136024
      1.11979     10.88870      4.47521        -0.088935      0.207464     -0.100886
      1.11979      5.16690      4.47521        -0.088935     -0.207464     -0.100886
      3.15962      8.02780      2.21885        -0.059573      0.000000     -0.052150
      4.53265      4.31194      0.30096        -0.006607     -0.183834      0.041982
      4.53265     11.74366      0.30096        -0.006607      0.183834      0.041982
      9.13134      3.79416      0.93931        -0.016033      0.095448     -0.085782
      9.13134     12.26144      0.93931        -0.016033     -0.095448     -0.085782
      0.88098      5.54346     -0.12215        -0.273503     -0.046230      0.114734
      0.88098     10.51214     -0.12215        -0.273503      0.046230      0.114734
      8.04482      5.75567     -0.13044         0.288382     -0.052652      0.256191
      8.04482     10.29993     -0.13044         0.288382      0.052652      0.256191
      4.48296      1.91208     -0.14096        -0.060350      0.035498      0.077741
      4.48296     14.14352     -0.14096        -0.060350     -0.035498      0.077741
      6.24675      2.87164      1.20920        -0.254713     -0.047782     -0.187655
      6.24675     13.18396      1.20920        -0.254713      0.047782     -0.187655
      9.28515      5.91494      2.02969        -0.016769      0.003032     -0.489903
      9.28515     10.14066      2.02969        -0.016769     -0.003032     -0.489903
      3.96195      2.73804      2.10763         0.093187      0.006170     -0.147255
      3.96195     13.31756      2.10763         0.093187     -0.006170     -0.147255
      5.05297      8.02780     10.15220         0.011355      0.000000      0.081875
      6.50239      0.00000     10.06857         0.400666      0.000000     -0.369652
     -0.14346      0.00000     10.49331        -0.086459      0.000000     -0.308692
      1.03908      2.93305      3.12694         0.021082     -0.186390     -0.068387
      1.03908     13.12255      3.12694         0.021082      0.186390     -0.068387
      5.96237     13.24762     10.11244        -0.051987     -0.070054     -0.080704
      5.96237      2.80798     10.11244        -0.051987      0.070054     -0.080704
      0.85187     10.65154     10.30781         0.061495     -0.179841      0.117409
      0.85187      5.40406     10.30781         0.061495      0.179841      0.117409
      7.74579      2.79165      3.12766         0.160998      0.127945      0.224121
      7.74579     13.26395      3.12766         0.160998     -0.127945      0.224121
      5.18991      0.00000      6.86900         0.100528      0.000000     -0.027145
      1.50200      8.02780      7.11365        -0.051616      0.000000      0.178750
      0.42390      8.02780      8.32170         0.038408      0.000000      0.165816
      7.12826     10.54595      4.43838        -0.054313     -0.108846     -0.163642
      7.12826      5.50965      4.43838        -0.054313      0.108846     -0.163642
      8.46910     10.37895      5.28405         0.076341     -0.116305      0.005704
      8.46910      5.67665      5.28405         0.076341      0.116305      0.005704
      2.26395     13.82576      8.16031         0.073150     -0.010378     -0.193313
      2.26395      2.22984      8.16031         0.073150      0.010378     -0.193313
      0.87242     14.12319      8.82308         0.138649     -0.093581     -0.085843
      0.87242      1.93241      8.82308         0.138649      0.093581     -0.085843
      7.20394      9.87303      8.68504         0.027181      0.051314     -0.071835
      7.20394      6.18257      8.68504         0.027181     -0.051314     -0.071835
      5.65999     10.05304      8.87446        -0.143702     -0.320215     -0.028874
      5.65999      6.00256      8.87446        -0.143702      0.320215     -0.028874
      1.28189      9.92755      4.60434         0.088959     -0.213140      0.084586
      1.28189      6.12805      4.60434         0.088959      0.213140      0.084586
      1.60346     11.33872      5.19124        -0.064810     -0.048031      0.040937
      1.60346      4.71688      5.19124        -0.064810      0.048031      0.040937
      2.75475      8.02780      3.10735        -0.042182      0.000000      0.103902
      4.12069      8.02780      2.39615         0.102621      0.000000      0.087434
      5.07633      8.02780     11.12408         0.066784      0.000000      0.063322
      5.98928      8.02780      9.80893        -0.085571      0.000000      0.118051
      5.37377      0.00000      7.81801        -0.128538      0.000000      0.129811
     -0.28912      0.00000     11.45235         0.018500      0.000000      0.044748
      5.55420      0.00000      9.89900        -0.326845      0.000000     -0.103768
      0.81472      0.00000     10.31843        -0.006634      0.000000      0.164476
      1.78911      2.78075      3.72070         0.155084     -0.029974      0.022288
      1.78911     13.27485      3.72070         0.155084      0.029974      0.022288
      0.90749      2.09567      2.61458         0.004208     -0.004458      0.017477
      0.90749     13.95993      2.61458         0.004208      0.004458      0.017477
      5.25103     12.97613     10.73028         0.320674      0.253508     -0.250821
      5.25103      3.07947     10.73028         0.320674     -0.253508     -0.250821
      6.20884     14.19845     10.25560        -0.062252      0.217074      0.191691
      6.20884      1.85715     10.25560        -0.062252     -0.217074      0.191691
      0.00532     10.36483     10.71428         0.070609      0.075789     -0.179915
      0.00532      5.69077     10.71428         0.070609     -0.075789     -0.179915
      1.50629      9.91678     10.54446        -0.069710      0.049084     -0.131890
      1.50629      6.13882     10.54446        -0.069710     -0.049084     -0.131890
      8.19059      1.94212      2.95445         0.065834     -0.104535     -0.038762
      8.19059     14.11348      2.95445         0.065834      0.104535     -0.038762
      7.12360      2.90807      2.28670         0.026488     -0.162096     -0.041885
      7.12360     13.14753      2.28670         0.026488      0.162096     -0.041885
      6.05758      0.00000      5.52480         0.019057      0.000000      0.182373
      4.20801      0.00000      6.72678         0.183451      0.000000      0.084343
 -----------------------------------------------------------------------------------
    total drift:                               -0.000037      0.000000      0.045286


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -664.9967327338 eV

  energy  without entropy=     -664.9239428440  energy(sigma->0) =     -664.96033779
 
 d Force = 0.6338769E-02[ 0.565E-03, 0.121E-01]  d Energy = 0.6786150E-02-0.447E-03
 d Force = 0.1201124E+03[ 0.120E+03, 0.120E+03]  d Ewald  = 0.1201124E+03-0.483E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4417964E-01  (-0.9270371E+01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.4953970 magnetization 

  free energy =  -0.656437286391E+03  energy without entropy=  -0.656358721072E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.6223286E+00  (-0.6274409E+00)
 number of electron     559.9999973 magnetization 
 augmentation part       34.8744442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4080
  0.4080

  free energy =  -0.657059615038E+03  energy without entropy=  -0.657054384882E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1530691E+00  (-0.6073247E+00)
 number of electron     559.9999977 magnetization 
 augmentation part       34.4148726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2864
  0.4337  0.1390

  free energy =  -0.656906545903E+03  energy without entropy=  -0.656851006053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2096995E+00  (-0.2310306E+00)
 number of electron     559.9999971 magnetization 
 augmentation part       34.4238126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4303
  0.9771  0.1569  0.1569

  free energy =  -0.656696846386E+03  energy without entropy=  -0.656640299997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1942451E-01  (-0.2470135E+00)
 number of electron     559.9999975 magnetization 
 augmentation part       34.5885641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6035
  1.0588  1.0588  0.1481  0.1481

  free energy =  -0.656677421879E+03  energy without entropy=  -0.656617989553E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.5853578E-01  (-0.2971132E-01)
 number of electron     559.9999973 magnetization 
 augmentation part       34.6033413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  1.7014  0.9192  0.9192  0.1489  0.1489

  free energy =  -0.656618886099E+03  energy without entropy=  -0.656556634378E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3213747E-01  (-0.4431947E-01)
 number of electron     559.9999972 magnetization 
 augmentation part       34.4387533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.0076  0.8710  0.8710  0.5623  0.1493  0.1493

  free energy =  -0.656651023573E+03  energy without entropy=  -0.656583675507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3101201E-01  (-0.5258380E-01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.5543774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.2025  1.0080  1.0080  0.5022  0.5022  0.1493  0.1493

  free energy =  -0.656620011566E+03  energy without entropy=  -0.656549805897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.4838312E-02  (-0.8288567E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.5485673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8215
  2.3738  1.1629  1.1629  0.6378  0.1493  0.1493  0.4679  0.4679

  free energy =  -0.656615173254E+03  energy without entropy=  -0.656541792362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.1124894E-03  (-0.5768763E-03)
 number of electron     559.9999974 magnetization 
 augmentation part       34.5485673 magnetization 

  free energy =  -0.656615285743E+03  energy without entropy=  -0.656544454269E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4325       2 -39.1999       3 -38.5337       4 -38.5337       5 -39.0935
       6 -37.6288       7 -37.2972       8 -37.2972       9 -42.0746      10 -42.0746
      11 -45.0282      12 -45.0282      13 -45.3120      14 -44.5069      15 -45.0125
      16 -45.0125      17-100.2055      18-100.2055      19-100.0650      20-100.0650
      21 -96.2521      22 -96.2521      23 -96.2015      24 -96.2015      25 -97.6501
      26 -98.7117      27 -97.1943      28 -97.1943      29 -98.4686      30 -96.2503
      31 -96.1374      32 -96.1374      33 -79.6971      34 -79.6971      35 -79.9645
      36 -79.9645      37 -79.9922      38 -79.9922      39 -80.1242      40 -80.1242
      41 -79.8212      42 -79.8212      43 -79.8988      44 -79.8988      45 -79.3324
      46 -79.3324      47 -79.3418      48 -79.3418      49 -79.7344      50 -78.6033
      51 -78.6033      52 -80.3283      53 -80.3283      54 -80.4814      55 -80.4814
      56 -78.8577      57 -78.8577      58 -77.7098      59 -75.9140      60 -75.9140
      61 -76.0952      62 -76.0952      63 -75.9327      64 -75.9327      65 -75.9252
      66 -75.9252      67 -75.8504      68 -75.8504      69 -76.2346      70 -76.2346
      71 -76.1830      72 -76.1830      73 -75.9432      74 -75.9432      75 -80.7775
      76 -79.7181      77 -82.1416      78 -78.5450      79 -78.5450      80 -81.4314
      81 -81.4314      82 -81.3547      83 -81.3547      84 -77.5484      85 -77.5484
      86 -79.6658      87 -42.4932      88 -43.2789      89 -41.3883      90 -41.3883
      91 -42.7875      92 -42.7875      93 -42.8465      94 -42.8465      95 -43.9871
      96 -43.9871      97 -43.6342      98 -43.6342      99 -44.0092     100 -44.0092
     101 -42.2484     102 -42.2484     103 -42.7984     104 -42.7984     105 -41.7374
     106 -41.5179     107 -44.6085     108 -44.0753     109 -44.1265     110 -45.8735
     111 -44.4979     112 -45.9359     113 -42.5659     114 -42.5659     115 -41.7842
     116 -41.7842     117 -45.2788     118 -45.2788     119 -44.5438     120 -44.5438
     121 -44.9792     122 -44.9792     123 -44.0569     124 -44.0569     125 -41.6290
     126 -41.6290     127 -39.9536     128 -39.9536     129 -41.7495     130 -42.8070
 
 
 
 E-fermi :  -2.1215     XC(G=0):  -4.2200     alpha+bet : -3.1975

 Fermi energy:        -2.1215282476

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9333      2.00000
      2     -31.8258      2.00000
      3     -31.2640      2.00000
      4     -31.2639      2.00000
      5     -30.3479      2.00000
      6     -30.1429      2.00000
      7     -30.0393      2.00000
      8     -30.0382      2.00000
      9     -28.5735      2.00000
     10     -28.5683      2.00000
     11     -28.5325      2.00000
     12     -28.5277      2.00000
     13     -26.7712      2.00000
     14     -26.0022      2.00000
     15     -25.9833      2.00000
     16     -25.7638      2.00000
     17     -25.7626      2.00000
     18     -25.3876      2.00000
     19     -25.1306      2.00000
     20     -25.0990      2.00000
     21     -24.9880      2.00000
     22     -24.9847      2.00000
     23     -24.6396      2.00000
     24     -24.6373      2.00000
     25     -24.6244      2.00000
     26     -24.6227      2.00000
     27     -24.5672      2.00000
     28     -24.5670      2.00000
     29     -24.5200      2.00000
     30     -24.5151      2.00000
     31     -24.3822      2.00000
     32     -24.3781      2.00000
     33     -24.3261      2.00000
     34     -24.3107      2.00000
     35     -24.3015      2.00000
     36     -24.2675      2.00000
     37     -24.2390      2.00000
     38     -24.1935      2.00000
     39     -24.1545      2.00000
     40     -24.1446      2.00000
     41     -23.6706      2.00000
     42     -23.5839      2.00000
     43     -23.5801      2.00000
     44     -23.2245      2.00000
     45     -23.2238      2.00000
     46     -23.1815      2.00000
     47     -23.1791      2.00000
     48     -22.4889      2.00000
     49     -22.2645      2.00000
     50     -22.2629      2.00000
     51     -20.6706      2.00000
     52     -20.6703      2.00000
     53     -20.5308      2.00000
     54     -20.5297      2.00000
     55     -20.5143      2.00000
     56     -20.5116      2.00000
     57     -20.4576      2.00000
     58     -20.4553      2.00000
     59     -20.2708      2.00000
     60     -20.2698      2.00000
     61     -20.2039      2.00000
     62     -20.2025      2.00000
     63     -18.6212      2.00000
     64     -18.3350      2.00000
     65     -17.3416      2.00000
     66     -16.8231      2.00000
     67     -16.7507      2.00000
     68     -16.0031      2.00000
     69     -15.9967      2.00000
     70     -15.8870      2.00000
     71     -15.4865      2.00000
     72     -15.3571      2.00000
     73     -15.3342      2.00000
     74     -15.2803      2.00000
     75     -15.2637      2.00000
     76     -15.1372      2.00000
     77     -14.8327      2.00000
     78     -14.8040      2.00000
     79     -14.7964      2.00000
     80     -14.7753      2.00000
     81     -14.7720      2.00000
     82     -14.7587      2.00000
     83     -14.7465      2.00000
     84     -14.5516      2.00000
     85     -14.4481      2.00000
     86     -14.3387      2.00000
     87     -14.2223      2.00000
     88     -14.0298      2.00000
     89     -13.9412      2.00000
     90     -13.9228      2.00000
     91     -13.8183      2.00000
     92     -13.7973      2.00000
     93     -13.6847      2.00000
     94     -13.6441      2.00000
     95     -13.6055      2.00000
     96     -13.5997      2.00000
     97     -13.5935      2.00000
     98     -13.5675      2.00000
     99     -13.5581      2.00000
    100     -13.5308      2.00000
    101     -13.5169      2.00000
    102     -13.5134      2.00000
    103     -13.5041      2.00000
    104     -13.3606      2.00000
    105     -13.0653      2.00000
    106     -12.9208      2.00000
    107     -12.6272      2.00000
    108     -12.5939      2.00000
    109     -12.4773      2.00000
    110     -12.3731      2.00000
    111     -12.2322      2.00000
    112     -12.1730      2.00000
    113     -12.1347      2.00000
    114     -12.0676      2.00000
    115     -12.0563      2.00000
    116     -11.8363      2.00000
    117     -11.8078      2.00000
    118     -11.8042      2.00000
    119     -11.6363      2.00000
    120     -11.5826      2.00000
    121     -11.4771      2.00000
    122     -11.1686      2.00000
    123     -11.1568      2.00000
    124     -11.1246      2.00000
    125     -11.1161      2.00000
    126     -11.1076      2.00000
    127     -11.1058      2.00000
    128     -11.0619      2.00000
    129     -11.0539      2.00000
    130     -11.0013      2.00000
    131     -10.9757      2.00000
    132     -10.9578      2.00000
    133     -10.8998      2.00000
    134     -10.8669      2.00000
    135     -10.8123      2.00000
    136     -10.8101      2.00000
    137     -10.4060      2.00000
    138     -10.2831      2.00000
    139     -10.2682      2.00000
    140     -10.2150      2.00000
    141     -10.1685      2.00000
    142     -10.1600      2.00000
    143     -10.1244      2.00000
    144      -9.9261      2.00000
    145      -9.8946      2.00000
    146      -9.7334      2.00000
    147      -9.4710      2.00000
    148      -9.4685      2.00000
    149      -9.1857      2.00000
    150      -9.1809      2.00000
    151      -8.9940      2.00000
    152      -8.9105      2.00000
    153      -8.8969      2.00000
    154      -8.8645      2.00000
    155      -8.7691      2.00000
    156      -8.7172      2.00000
    157      -8.6643      2.00000
    158      -8.6066      2.00000
    159      -8.5200      2.00000
    160      -8.4856      2.00000
    161      -8.4831      2.00000
    162      -8.3924      2.00000
    163      -8.3724      2.00000
    164      -8.3714      2.00000
    165      -8.3493      2.00000
    166      -8.3251      2.00000
    167      -8.2963      2.00000
    168      -8.1801      2.00000
    169      -8.1641      2.00000
    170      -8.1490      2.00000
    171      -8.1214      2.00000
    172      -8.0952      2.00000
    173      -8.0939      2.00000
    174      -8.0677      2.00000
    175      -8.0306      2.00000
    176      -7.9864      2.00000
    177      -7.9691      2.00000
    178      -7.9426      2.00000
    179      -7.8588      2.00000
    180      -7.6986      2.00000
    181      -7.6551      2.00000
    182      -7.6349      2.00000
    183      -7.6041      2.00000
    184      -7.5993      2.00000
    185      -7.5665      2.00000
    186      -7.5544      2.00000
    187      -7.5257      2.00000
    188      -7.4704      2.00000
    189      -7.4591      2.00000
    190      -7.4075      2.00000
    191      -7.4049      2.00000
    192      -7.3788      2.00000
    193      -7.3373      2.00000
    194      -7.2871      2.00000
    195      -7.2870      2.00000
    196      -7.2745      2.00000
    197      -7.2618      2.00000
    198      -7.2551      2.00000
    199      -7.1858      2.00000
    200      -6.7921      2.00000
    201      -6.7345      2.00000
    202      -6.7216      2.00000
    203      -6.6859      2.00000
    204      -6.5426      2.00000
    205      -6.5358      2.00000
    206      -6.5298      2.00000
    207      -6.5089      2.00000
    208      -6.4401      2.00000
    209      -6.4294      2.00000
    210      -6.3179      2.00000
    211      -6.2819      2.00000
    212      -6.2241      2.00000
    213      -6.2150      2.00000
    214      -6.1976      2.00000
    215      -6.1840      2.00000
    216      -6.1745      2.00000
    217      -6.0912      2.00000
    218      -6.0720      2.00000
    219      -6.0535      2.00000
    220      -6.0462      2.00000
    221      -5.9474      2.00000
    222      -5.8366      2.00000
    223      -5.7284      2.00000
    224      -5.6474      2.00000
    225      -5.6147      2.00000
    226      -5.5163      2.00000
    227      -5.4877      2.00000
    228      -5.4465      2.00000
    229      -5.3659      2.00000
    230      -5.2867      2.00000
    231      -5.2862      2.00000
    232      -5.2588      2.00000
    233      -5.2089      2.00000
    234      -5.1257      2.00000
    235      -5.1211      2.00000
    236      -4.8410      2.00000
    237      -4.8114      2.00000
    238      -4.7966      2.00000
    239      -4.7245      2.00000
    240      -4.7140      2.00000
    241      -4.6002      2.00000
    242      -4.5562      2.00000
    243      -4.5313      2.00000
    244      -4.5033      2.00000
    245      -4.4903      2.00000
    246      -4.4600      2.00000
    247      -4.4481      2.00000
    248      -4.3986      2.00000
    249      -4.2979      2.00000
    250      -4.2837      2.00000
    251      -4.2446      2.00000
    252      -4.2371      2.00000
    253      -4.1222      2.00000
    254      -4.1171      2.00000
    255      -4.0973      2.00000
    256      -4.0807      2.00000
    257      -4.0605      2.00000
    258      -4.0403      2.00000
    259      -4.0362      2.00000
    260      -3.9872      2.00000
    261      -3.9703      2.00000
    262      -3.9235      2.00000
    263      -3.8889      2.00000
    264      -3.8792      2.00000
    265      -3.8717      2.00000
    266      -3.8115      2.00000
    267      -3.7563      2.00000
    268      -3.5890      2.00000
    269      -2.6419      2.00000
    270      -2.6168      2.00000
    271      -2.4070      2.00000
    272      -2.4069      2.00000
    273      -2.3604      2.00000
    274      -2.3559      2.00000
    275      -2.2790      1.99999
    276      -2.2492      1.99970
    277      -2.2065      1.98379
    278      -2.2026      1.97822
    279      -2.1840      1.92264
    280      -2.1400      1.39876
    281      -2.1256      1.09274
    282      -1.5520      0.00000
    283      -0.8422      0.00000
    284      -0.4597      0.00000
    285      -0.0932      0.00000
    286       0.0788      0.00000
    287       0.1354      0.00000
    288       0.3416      0.00000
    289       0.5601      0.00000
    290       0.6145      0.00000
    291       0.8691      0.00000
    292       0.9427      0.00000
    293       0.9722      0.00000
    294       1.4021      0.00000
    295       1.4379      0.00000
    296       1.5468      0.00000
    297       1.7407      0.00000
    298       1.7934      0.00000
    299       1.8035      0.00000
    300       1.8963      0.00000
    301       1.9111      0.00000
    302       1.9271      0.00000
    303       2.0322      0.00000
    304       2.0481      0.00000
    305       2.1685      0.00000
    306       2.2772      0.00000
    307       2.2779      0.00000
    308       2.3534      0.00000
    309       2.3959      0.00000
    310       2.4431      0.00000
    311       2.4902      0.00000
    312       2.5070      0.00000
    313       2.5777      0.00000
    314       2.6885      0.00000
    315       2.7560      0.00000
    316       2.7770      0.00000
    317       2.7965      0.00000
    318       2.8824      0.00000
    319       2.8924      0.00000
    320       2.8983      0.00000
    321       2.9754      0.00000
    322       2.9854      0.00000
    323       3.0238      0.00000
    324       3.0755      0.00000
    325       3.0808      0.00000
    326       3.1352      0.00000
    327       3.1646      0.00000
    328       3.2068      0.00000
    329       3.2503      0.00000
    330       3.2644      0.00000
    331       3.3144      0.00000
    332       3.3216      0.00000
    333       3.3706      0.00000
    334       3.3990      0.00000
    335       3.5140      0.00000
    336       3.5494      0.00000
    337       3.5787      0.00000
    338       3.6040      0.00000
    339       3.6393      0.00000
    340       3.6394      0.00000
    341       3.7350      0.00000
    342       3.7760      0.00000
    343       3.7914      0.00000
    344       3.8575      0.00000
    345       3.8632      0.00000
    346       3.8824      0.00000
    347       3.9208      0.00000
    348       4.0002      0.00000
    349       4.0271      0.00000
    350       4.0576      0.00000
    351       4.0656      0.00000
    352       4.1160      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9333      2.00000
      2     -31.8258      2.00000
      3     -31.2640      2.00000
      4     -31.2639      2.00000
      5     -30.3479      2.00000
      6     -30.1429      2.00000
      7     -30.0393      2.00000
      8     -30.0382      2.00000
      9     -28.5725      2.00000
     10     -28.5673      2.00000
     11     -28.5335      2.00000
     12     -28.5287      2.00000
     13     -26.7712      2.00000
     14     -26.0022      2.00000
     15     -25.9833      2.00000
     16     -25.7638      2.00000
     17     -25.7626      2.00000
     18     -25.3876      2.00000
     19     -25.1306      2.00000
     20     -25.0990      2.00000
     21     -24.9886      2.00000
     22     -24.9852      2.00000
     23     -24.6411      2.00000
     24     -24.6389      2.00000
     25     -24.6228      2.00000
     26     -24.6210      2.00000
     27     -24.5671      2.00000
     28     -24.5668      2.00000
     29     -24.5180      2.00000
     30     -24.5133      2.00000
     31     -24.3832      2.00000
     32     -24.3792      2.00000
     33     -24.3183      2.00000
     34     -24.3110      2.00000
     35     -24.3095      2.00000
     36     -24.2627      2.00000
     37     -24.2426      2.00000
     38     -24.1921      2.00000
     39     -24.1560      2.00000
     40     -24.1462      2.00000
     41     -23.6706      2.00000
     42     -23.5840      2.00000
     43     -23.5802      2.00000
     44     -23.2244      2.00000
     45     -23.2237      2.00000
     46     -23.1820      2.00000
     47     -23.1796      2.00000
     48     -22.4889      2.00000
     49     -22.2638      2.00000
     50     -22.2622      2.00000
     51     -20.6706      2.00000
     52     -20.6703      2.00000
     53     -20.5317      2.00000
     54     -20.5306      2.00000
     55     -20.5135      2.00000
     56     -20.5109      2.00000
     57     -20.4577      2.00000
     58     -20.4555      2.00000
     59     -20.2709      2.00000
     60     -20.2699      2.00000
     61     -20.2038      2.00000
     62     -20.2024      2.00000
     63     -18.6212      2.00000
     64     -18.3350      2.00000
     65     -17.3417      2.00000
     66     -16.8232      2.00000
     67     -16.7504      2.00000
     68     -16.0029      2.00000
     69     -15.9966      2.00000
     70     -15.8869      2.00000
     71     -15.4863      2.00000
     72     -15.3566      2.00000
     73     -15.3355      2.00000
     74     -15.2802      2.00000
     75     -15.2636      2.00000
     76     -15.1381      2.00000
     77     -14.8282      2.00000
     78     -14.8020      2.00000
     79     -14.7998      2.00000
     80     -14.7753      2.00000
     81     -14.7712      2.00000
     82     -14.7588      2.00000
     83     -14.7465      2.00000
     84     -14.5511      2.00000
     85     -14.4466      2.00000
     86     -14.3411      2.00000
     87     -14.2197      2.00000
     88     -14.0371      2.00000
     89     -13.9425      2.00000
     90     -13.9228      2.00000
     91     -13.8187      2.00000
     92     -13.7973      2.00000
     93     -13.6849      2.00000
     94     -13.6464      2.00000
     95     -13.6063      2.00000
     96     -13.5993      2.00000
     97     -13.5863      2.00000
     98     -13.5733      2.00000
     99     -13.5562      2.00000
    100     -13.5315      2.00000
    101     -13.5170      2.00000
    102     -13.5166      2.00000
    103     -13.5073      2.00000
    104     -13.3626      2.00000
    105     -13.0524      2.00000
    106     -12.8832      2.00000
    107     -12.6220      2.00000
    108     -12.6080      2.00000
    109     -12.5023      2.00000
    110     -12.3673      2.00000
    111     -12.2946      2.00000
    112     -12.1833      2.00000
    113     -12.1330      2.00000
    114     -12.0287      2.00000
    115     -11.9848      2.00000
    116     -11.8492      2.00000
    117     -11.8453      2.00000
    118     -11.8196      2.00000
    119     -11.6311      2.00000
    120     -11.5818      2.00000
    121     -11.4778      2.00000
    122     -11.1654      2.00000
    123     -11.1526      2.00000
    124     -11.1122      2.00000
    125     -11.1095      2.00000
    126     -11.1094      2.00000
    127     -11.0999      2.00000
    128     -11.0630      2.00000
    129     -11.0353      2.00000
    130     -10.9868      2.00000
    131     -10.9841      2.00000
    132     -10.9407      2.00000
    133     -10.9060      2.00000
    134     -10.8984      2.00000
    135     -10.8354      2.00000
    136     -10.8323      2.00000
    137     -10.4075      2.00000
    138     -10.2924      2.00000
    139     -10.2714      2.00000
    140     -10.2133      2.00000
    141     -10.1701      2.00000
    142     -10.1618      2.00000
    143     -10.1287      2.00000
    144      -9.9291      2.00000
    145      -9.8984      2.00000
    146      -9.6970      2.00000
    147      -9.4754      2.00000
    148      -9.4661      2.00000
    149      -9.1202      2.00000
    150      -9.1014      2.00000
    151      -8.9805      2.00000
    152      -8.9216      2.00000
    153      -8.9041      2.00000
    154      -8.8964      2.00000
    155      -8.8348      2.00000
    156      -8.7503      2.00000
    157      -8.6762      2.00000
    158      -8.6292      2.00000
    159      -8.5585      2.00000
    160      -8.4927      2.00000
    161      -8.4747      2.00000
    162      -8.4085      2.00000
    163      -8.3425      2.00000
    164      -8.3226      2.00000
    165      -8.3163      2.00000
    166      -8.2960      2.00000
    167      -8.2797      2.00000
    168      -8.1933      2.00000
    169      -8.1757      2.00000
    170      -8.1459      2.00000
    171      -8.1433      2.00000
    172      -8.1180      2.00000
    173      -8.1052      2.00000
    174      -8.0744      2.00000
    175      -8.0025      2.00000
    176      -7.9839      2.00000
    177      -7.9639      2.00000
    178      -7.9362      2.00000
    179      -7.8481      2.00000
    180      -7.7095      2.00000
    181      -7.6679      2.00000
    182      -7.6093      2.00000
    183      -7.6026      2.00000
    184      -7.5957      2.00000
    185      -7.5718      2.00000
    186      -7.5210      2.00000
    187      -7.5053      2.00000
    188      -7.4952      2.00000
    189      -7.4726      2.00000
    190      -7.4232      2.00000
    191      -7.4210      2.00000
    192      -7.3709      2.00000
    193      -7.3370      2.00000
    194      -7.2889      2.00000
    195      -7.2877      2.00000
    196      -7.2749      2.00000
    197      -7.2584      2.00000
    198      -7.2525      2.00000
    199      -7.1852      2.00000
    200      -6.7856      2.00000
    201      -6.7401      2.00000
    202      -6.7256      2.00000
    203      -6.6796      2.00000
    204      -6.5720      2.00000
    205      -6.5555      2.00000
    206      -6.5521      2.00000
    207      -6.4846      2.00000
    208      -6.4427      2.00000
    209      -6.4193      2.00000
    210      -6.3384      2.00000
    211      -6.2831      2.00000
    212      -6.2498      2.00000
    213      -6.2255      2.00000
    214      -6.1955      2.00000
    215      -6.1789      2.00000
    216      -6.1784      2.00000
    217      -6.0772      2.00000
    218      -6.0639      2.00000
    219      -6.0339      2.00000
    220      -6.0294      2.00000
    221      -5.9481      2.00000
    222      -5.8366      2.00000
    223      -5.7257      2.00000
    224      -5.6607      2.00000
    225      -5.6165      2.00000
    226      -5.4821      2.00000
    227      -5.4552      2.00000
    228      -5.4439      2.00000
    229      -5.3762      2.00000
    230      -5.2900      2.00000
    231      -5.2855      2.00000
    232      -5.2545      2.00000
    233      -5.1985      2.00000
    234      -5.1211      2.00000
    235      -5.1186      2.00000
    236      -4.8920      2.00000
    237      -4.8031      2.00000
    238      -4.7910      2.00000
    239      -4.7579      2.00000
    240      -4.6909      2.00000
    241      -4.5749      2.00000
    242      -4.5526      2.00000
    243      -4.5485      2.00000
    244      -4.5336      2.00000
    245      -4.5133      2.00000
    246      -4.4867      2.00000
    247      -4.4621      2.00000
    248      -4.4022      2.00000
    249      -4.2978      2.00000
    250      -4.2912      2.00000
    251      -4.2248      2.00000
    252      -4.2130      2.00000
    253      -4.1285      2.00000
    254      -4.1189      2.00000
    255      -4.1127      2.00000
    256      -4.0867      2.00000
    257      -4.0614      2.00000
    258      -4.0537      2.00000
    259      -4.0186      2.00000
    260      -3.9891      2.00000
    261      -3.9657      2.00000
    262      -3.9444      2.00000
    263      -3.8975      2.00000
    264      -3.8848      2.00000
    265      -3.8607      2.00000
    266      -3.8064      2.00000
    267      -3.7564      2.00000
    268      -3.5880      2.00000
    269      -2.6424      2.00000
    270      -2.6173      2.00000
    271      -2.3926      2.00000
    272      -2.3896      2.00000
    273      -2.3519      2.00000
    274      -2.3509      2.00000
    275      -2.2816      1.99999
    276      -2.2506      1.99974
    277      -2.1856      1.92998
    278      -2.1685      1.81628
    279      -2.1616      1.74262
    280      -2.1457      1.50566
    281      -2.1045      0.62989
    282      -1.2874      0.00000
    283      -0.9850      0.00000
    284      -0.6614      0.00000
    285      -0.4489      0.00000
    286      -0.2374      0.00000
    287       0.3078      0.00000
    288       0.5421      0.00000
    289       0.7622      0.00000
    290       0.9197      0.00000
    291       0.9319      0.00000
    292       0.9532      0.00000
    293       1.1802      0.00000
    294       1.3665      0.00000
    295       1.4443      0.00000
    296       1.4841      0.00000
    297       1.5213      0.00000
    298       1.5952      0.00000
    299       1.7159      0.00000
    300       1.8504      0.00000
    301       1.9224      0.00000
    302       2.0994      0.00000
    303       2.1015      0.00000
    304       2.1463      0.00000
    305       2.2078      0.00000
    306       2.3099      0.00000
    307       2.3580      0.00000
    308       2.3785      0.00000
    309       2.4615      0.00000
    310       2.4915      0.00000
    311       2.5826      0.00000
    312       2.6500      0.00000
    313       2.6596      0.00000
    314       2.7205      0.00000
    315       2.7620      0.00000
    316       2.8004      0.00000
    317       2.8130      0.00000
    318       2.8228      0.00000
    319       2.8539      0.00000
    320       2.8628      0.00000
    321       2.9379      0.00000
    322       2.9970      0.00000
    323       3.0107      0.00000
    324       3.0327      0.00000
    325       3.0804      0.00000
    326       3.0930      0.00000
    327       3.1288      0.00000
    328       3.1413      0.00000
    329       3.2032      0.00000
    330       3.2507      0.00000
    331       3.2939      0.00000
    332       3.3446      0.00000
    333       3.3893      0.00000
    334       3.4314      0.00000
    335       3.4366      0.00000
    336       3.5039      0.00000
    337       3.5506      0.00000
    338       3.5682      0.00000
    339       3.5898      0.00000
    340       3.6846      0.00000
    341       3.7097      0.00000
    342       3.7299      0.00000
    343       3.7674      0.00000
    344       3.7842      0.00000
    345       3.8005      0.00000
    346       3.8862      0.00000
    347       3.9150      0.00000
    348       3.9317      0.00000
    349       3.9426      0.00000
    350       3.9813      0.00000
    351       4.0377      0.00000
    352       4.0933      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.640  -0.317  -0.000  -0.002   0.003  -0.000  -0.002   0.002
 -0.317  -1.851  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.000  -0.000 -17.285  -0.000  -0.000 -17.020  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.299  -0.002  -0.000 -17.033  -0.002
  0.003   0.004  -0.000  -0.002 -17.303  -0.000  -0.002 -17.037
 -0.000  -0.000 -17.020  -0.000  -0.000 -16.751  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.033  -0.002  -0.000 -16.764  -0.002
  0.002   0.004  -0.000  -0.002 -17.037  -0.000  -0.002 -16.768
 -0.000  -0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000  -0.002  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.002  -0.001   0.000  -0.003  -0.002   0.000  -0.002  -0.002
 -0.002  -0.000  -0.000   0.003  -0.001  -0.000   0.003  -0.001
 -0.007  -0.002   0.000   0.000   0.004   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.029   0.057   0.000   0.029  -0.058   0.000   0.000   0.002   0.001   0.005
 -0.007   0.185   0.000   0.008  -0.144   0.000   0.006   0.110   0.000   0.000  -0.007  -0.009  -0.015
  0.000   0.000   3.824   0.000   0.000  -1.709   0.000   0.000  -0.060   0.040   0.000   0.000   0.000
 -0.029   0.008   0.000   2.771  -0.313   0.000  -0.818   0.279   0.000   0.000   0.002  -0.012  -0.035
  0.057  -0.144   0.000  -0.313   2.565   0.000   0.279  -0.652   0.000   0.000   0.027  -0.025   0.004
  0.000   0.000  -1.709   0.000   0.000   1.609   0.000   0.000   0.048  -0.032   0.000   0.000   0.000
  0.029   0.006   0.000  -0.818   0.279   0.000   0.874  -0.247   0.000   0.000   0.002   0.006   0.030
 -0.058   0.110   0.000   0.279  -0.652   0.000  -0.247   0.748   0.000   0.000  -0.021   0.024  -0.009
  0.000   0.000  -0.060   0.000   0.000   0.048   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.040   0.000   0.000  -0.032   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.007   0.000   0.002   0.027   0.000   0.002  -0.021   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.009   0.000  -0.012  -0.025   0.000   0.006   0.024   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.015   0.000  -0.035   0.004   0.000   0.030  -0.009   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195692
  Edisp (eV):   -8.49901

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   93901.48398 92202.47736************     0.00000    -0.00000    93.61860
  Hartree102974.80525101926.53502-90685.59635    -0.00000    -0.00000   179.31194
  E(xc)   -2501.15725 -2504.53183 -2503.94101     0.00000    -0.00000     0.97833
  Local  ************************187089.92558     0.00000     0.00000  -266.54926
  n-local  -662.96009  -675.74455  -673.58180     0.00000    -0.00000   -11.93155
  augment   148.00385   160.72772   161.16998    -0.00000     0.00000    -1.41042
  Kinetic 10098.52121 10309.51476 10274.38390    -0.00000     0.00000     8.09601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.61126    -8.91311    -7.19163    -0.00000     0.00000     0.22936
  -------------------------------------------------------------------------------------
  Total       6.12705     6.87742    -4.57560     0.00000     0.00000     2.34303
  in kB       2.66430     2.99060    -1.98967     0.00000     0.00000     1.01885
  external pressure =        1.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.135E+03 -.397E-11 0.885E+03   -.134E+03 -.930E-11 -.886E+03   -.144E+01 0.000E+00 0.626E+00   0.844E-01 -.159E-13 0.106E+00
   -.145E+03 0.445E-11 -.626E+02   0.144E+03 0.419E-12 0.585E+02   0.647E+00 0.000E+00 0.362E+01   -.425E-01 0.822E-12 0.353E+00
   0.725E+02 -.787E+02 0.142E+03   -.725E+02 0.784E+02 -.145E+03   -.198E-01 0.342E+00 0.319E+01   -.822E-02 -.921E-01 0.373E+00
   0.725E+02 0.787E+02 0.142E+03   -.725E+02 -.784E+02 -.145E+03   -.198E-01 -.342E+00 0.319E+01   -.822E-02 0.921E-01 0.373E+00
   -.106E+03 -.280E-11 0.783E+01   0.107E+03 0.233E-12 -.102E+02   -.901E+00 0.000E+00 0.215E+01   0.672E-02 -.864E-12 0.223E+00
   0.120E+03 -.920E-12 0.907E+03   -.118E+03 -.818E-12 -.910E+03   -.148E+01 0.000E+00 0.219E+01   -.271E+00 -.147E-12 0.251E+00
   -.571E+02 -.945E+02 0.805E+03   0.580E+02 0.941E+02 -.808E+03   -.605E+00 0.121E+00 0.302E+01   -.210E+00 0.190E+00 0.243E+00
   -.571E+02 0.945E+02 0.805E+03   0.580E+02 -.941E+02 -.808E+03   -.605E+00 -.121E+00 0.302E+01   -.210E+00 -.190E+00 0.243E+00
   0.535E+01 0.634E+01 0.862E+02   -.548E+01 -.621E+01 -.880E+02   0.968E-01 -.184E-01 0.169E+01   0.132E-01 -.240E-01 0.478E-01
   0.535E+01 -.634E+01 0.862E+02   -.548E+01 0.621E+01 -.880E+02   0.968E-01 0.184E-01 0.169E+01   0.132E-01 0.240E-01 0.478E-01
   0.100E+02 0.173E+02 -.224E+03   -.101E+02 -.163E+02 0.222E+03   -.369E-01 -.923E+00 0.915E+00   0.143E-01 -.661E-01 0.629E-01
   0.100E+02 -.173E+02 -.224E+03   -.101E+02 0.163E+02 0.222E+03   -.369E-01 0.923E+00 0.915E+00   0.143E-01 0.661E-01 0.629E-01
   0.214E+02 0.272E-12 -.217E+03   -.210E+02 0.444E-12 0.218E+03   -.176E+00 0.000E+00 -.280E+00   0.191E-02 -.174E-12 0.324E-01
   0.308E+02 -.276E-12 -.280E+03   -.309E+02 0.742E-13 0.279E+03   0.362E+00 0.000E+00 0.142E+01   -.454E-01 0.492E-13 0.990E-01
   -.260E+00 -.190E+02 -.179E+03   0.205E+00 0.182E+02 0.180E+03   -.151E-01 0.687E+00 -.804E+00   -.740E-02 -.357E-01 0.454E-01
   -.260E+00 0.190E+02 -.179E+03   0.205E+00 -.182E+02 0.180E+03   -.151E-01 -.687E+00 -.804E+00   -.740E-02 0.357E-01 0.454E-01
   0.144E+02 0.102E+02 -.355E+03   -.116E+02 -.109E+02 0.347E+03   -.303E+01 0.720E+00 0.798E+01   0.198E-01 -.696E-01 0.143E+00
   0.144E+02 -.102E+02 -.355E+03   -.116E+02 0.109E+02 0.347E+03   -.303E+01 -.720E+00 0.798E+01   0.198E-01 0.696E-01 0.143E+00
   0.198E+02 -.144E+02 -.390E+03   -.170E+02 0.156E+02 0.386E+03   -.285E+01 -.875E+00 0.442E+01   -.497E-01 -.161E+00 0.250E+00
   0.198E+02 0.144E+02 -.390E+03   -.170E+02 -.156E+02 0.386E+03   -.285E+01 0.875E+00 0.442E+01   -.497E-01 0.161E+00 0.250E+00
   0.388E+01 -.597E+01 0.748E+03   -.418E+01 0.539E+01 -.753E+03   0.307E+00 0.565E+00 0.453E+01   0.437E-01 0.723E-01 0.344E-01
   0.388E+01 0.597E+01 0.748E+03   -.418E+01 -.539E+01 -.753E+03   0.307E+00 -.565E+00 0.453E+01   0.437E-01 -.723E-01 0.344E-01
   0.133E+01 0.391E+02 0.702E+03   -.213E+01 -.386E+02 -.706E+03   0.742E+00 -.486E+00 0.328E+01   -.637E-01 0.105E-01 0.287E+00
   0.133E+01 -.391E+02 0.702E+03   -.213E+01 0.386E+02 -.706E+03   0.742E+00 0.486E+00 0.328E+01   -.637E-01 -.105E-01 0.287E+00
   0.103E+03 0.158E-11 0.255E+02   -.103E+03 -.453E-13 -.261E+02   -.352E+00 0.000E+00 0.205E+00   -.895E-02 0.417E-12 0.277E+00
   -.703E+02 -.350E-12 -.682E+03   0.707E+02 0.695E-11 0.682E+03   -.304E+00 0.000E+00 0.148E-01   0.103E+00 -.184E-12 0.205E+00
   -.525E+02 -.946E+02 -.193E+03   0.528E+02 0.946E+02 0.192E+03   -.277E+00 0.106E+00 0.934E+00   -.159E-01 -.612E-01 0.195E+00
   -.525E+02 0.946E+02 -.193E+03   0.528E+02 -.946E+02 0.192E+03   -.277E+00 -.106E+00 0.934E+00   -.159E-01 0.612E-01 0.195E+00
   0.297E+02 0.140E-11 0.242E+03   -.277E+02 0.320E-13 -.246E+03   -.187E+01 0.000E+00 0.324E+01   0.325E-01 -.760E-12 0.238E+00
   0.231E+02 -.200E-11 0.645E+03   -.235E+02 -.771E-12 -.646E+03   0.412E+00 0.000E+00 0.587E+00   -.267E-02 0.977E-13 0.148E+00
   -.798E+01 -.714E+02 0.360E+03   0.751E+01 0.714E+02 -.362E+03   0.391E+00 -.198E+00 0.961E+00   0.155E-01 0.102E+00 0.248E+00
   -.798E+01 0.714E+02 0.360E+03   0.751E+01 -.714E+02 -.362E+03   0.391E+00 0.198E+00 0.961E+00   0.155E-01 -.102E+00 0.248E+00
   -.276E+02 -.213E+03 -.769E+03   0.279E+02 0.242E+03 0.798E+03   -.231E+00 -.288E+02 -.290E+02   -.634E-01 -.182E+00 0.180E+00
   -.276E+02 0.213E+03 -.769E+03   0.279E+02 -.242E+03 0.798E+03   -.231E+00 0.288E+02 -.290E+02   -.634E-01 0.182E+00 0.180E+00
   -.363E+02 0.260E+03 -.618E+03   0.362E+02 -.295E+03 0.636E+03   0.219E+00 0.349E+02 -.180E+02   0.424E-01 -.117E+00 0.171E+00
   -.363E+02 -.260E+03 -.618E+03   0.362E+02 0.295E+03 0.636E+03   0.219E+00 -.349E+02 -.180E+02   0.424E-01 0.117E+00 0.171E+00
   0.264E+03 -.351E+02 -.301E+03   -.303E+03 0.437E+02 0.289E+03   0.388E+02 -.860E+01 0.122E+02   0.967E-02 -.689E-01 0.161E+00
   0.264E+03 0.351E+02 -.301E+03   -.303E+03 -.437E+02 0.289E+03   0.388E+02 0.860E+01 0.122E+02   0.967E-02 0.689E-01 0.161E+00
   -.501E+02 -.175E+03 -.635E+03   0.635E+02 0.198E+03 0.652E+03   -.135E+02 -.238E+02 -.175E+02   0.681E-02 -.521E-01 0.122E+00
   -.501E+02 0.175E+03 -.635E+03   0.635E+02 -.198E+03 0.652E+03   -.135E+02 0.238E+02 -.175E+02   0.681E-02 0.521E-01 0.122E+00
   -.405E+02 0.190E+03 -.614E+03   0.531E+02 -.223E+03 0.628E+03   -.124E+02 0.329E+02 -.141E+02   -.161E+00 -.141E+00 0.342E+00
   -.405E+02 -.190E+03 -.614E+03   0.531E+02 0.223E+03 0.628E+03   -.124E+02 -.329E+02 -.141E+02   -.161E+00 0.141E+00 0.342E+00
   0.260E+03 0.142E+02 -.320E+03   -.299E+03 -.176E+02 0.305E+03   0.395E+02 0.363E+01 0.150E+02   -.280E-02 -.154E+00 0.272E+00
   0.260E+03 -.142E+02 -.320E+03   -.299E+03 0.176E+02 0.305E+03   0.395E+02 -.363E+01 0.150E+02   -.280E-02 0.154E+00 0.272E+00
   -.124E+03 -.241E+02 0.902E+02   0.149E+03 0.262E+02 -.139E+03   -.251E+02 -.192E+01 0.491E+02   0.709E-02 -.566E-01 0.167E+00
   -.124E+03 0.241E+02 0.902E+02   0.149E+03 -.262E+02 -.139E+03   -.251E+02 0.192E+01 0.491E+02   0.709E-02 0.566E-01 0.167E+00
   -.140E+03 -.286E+02 0.491E+02   0.166E+03 0.335E+02 -.941E+02   -.265E+02 -.476E+01 0.448E+02   -.307E-01 -.989E-01 0.234E+00
   -.140E+03 0.286E+02 0.491E+02   0.166E+03 -.335E+02 -.941E+02   -.265E+02 0.476E+01 0.448E+02   -.307E-01 0.989E-01 0.234E+00
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 -----------------------------------------------------------------------------------------------
   0.332E+02 0.117E-09 -.332E+03   -.924E-12 0.372E-12 -.219E-11   -.328E+02 0.000E+00 0.317E+03   -.402E+00 0.304E-12 0.144E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39909      8.02780      1.27270         0.039140      0.000000     -0.092175
      4.92519      8.02780      5.59166         0.095820      0.000000      0.044554
      5.33431     12.95872      4.25001        -0.013835     -0.027603      0.056964
      5.33431      3.09688      4.25001        -0.013835      0.027603      0.056964
      0.61219      0.00000      5.34748        -0.064369      0.000000      0.055466
      3.25369      0.00000      1.20597         0.038074      0.000000     -0.259937
      2.71184      5.39224      1.76392        -0.019546     -0.133984     -0.109470
      2.71184     10.66336      1.76392        -0.019546      0.133984     -0.109470
      9.13228     11.76314      3.14358        -0.014688      0.125269      0.028361
      9.13228      4.29246      3.14358        -0.014688     -0.125269      0.028361
      1.07004     11.72084      8.61230        -0.094195     -0.072513     -0.035783
      1.07004      4.33476      8.61230        -0.094195      0.072513     -0.035783
      8.05779      0.00000      8.93640         0.184256      0.000000      0.091003
      3.13433      8.02780      9.13934         0.146110      0.000000     -0.060236
      5.94959     12.36777      8.26017        -0.061614     -0.086183      0.064902
      5.94959      3.68783      8.26017        -0.061614      0.086183      0.064902
      8.51839     13.36536      7.13206        -0.197315      0.034515      0.333654
      8.51839      2.69024      7.13206        -0.197315     -0.034515      0.333654
      3.67287     10.83577      7.45460        -0.141661      0.146085      0.263134
      3.67287      5.21983      7.45460        -0.141661     -0.146085      0.263134
      9.21999      5.25234      0.59272         0.033289      0.069245     -0.218419
      9.21999     10.80326      0.59272         0.033289     -0.069245     -0.218419
      4.79887      2.96231      0.83971        -0.119600      0.048724     -0.076945
      4.79887     13.09329      0.83971        -0.119600     -0.048724     -0.076945
      1.89826      8.02780      5.24052        -0.140086      0.000000     -0.100586
      7.96599      8.02780      8.80642         0.182787      0.000000      0.080998
      2.86127     14.10193      6.30458         0.003237     -0.039559      0.056820
      2.86127      1.95367      6.30458         0.003237      0.039559      0.056820
      6.76094      0.00000      4.42292         0.177831      0.000000     -0.294053
      0.33321      0.00000      2.47523        -0.071224      0.000000     -0.175271
      5.66137      6.18470      3.40324        -0.062254     -0.109660     -0.060137
      5.66137      9.87090      3.40324        -0.062254      0.109660     -0.060137
      4.02989     11.91183      8.46868         0.002294     -0.173516     -0.067506
      4.02989      4.14377      8.46868         0.002294      0.173516     -0.067506
      8.85544     12.11614      7.92175         0.165785      0.155366     -0.000600
      8.85544      3.93946      7.92175         0.165785     -0.155366     -0.000600
      7.02163     13.42085      7.04398        -0.132640     -0.023246     -0.002965
      7.02163      2.63475      7.04398        -0.132640      0.023246     -0.002965
      8.90473     14.54576      8.04426        -0.066953      0.054733      0.031603
      8.90473      1.50984      8.04426        -0.066953     -0.054733      0.031603
      4.00562      9.52097      8.10588        -0.001266     -0.238014     -0.002956
      4.00562      6.53463      8.10588        -0.001266      0.238014     -0.002956
      2.19514     10.89197      7.25427        -0.060995      0.031641      0.003994
      2.19514      5.16363      7.25427        -0.060995     -0.031641      0.003994
      9.19108     13.45942      5.87589         0.064623      0.066476     -0.054616
      9.19108      2.59618      5.87589         0.064623     -0.066476     -0.054616
      4.45173     10.99682      6.24403         0.046182      0.050107     -0.038706
      4.45173      5.05878      6.24403         0.046182     -0.050107     -0.038706
      1.39434      8.02780      8.12611        -0.028047      0.000000     -0.007749
      7.92677     11.04179      4.83181         0.100257      0.016111     -0.050518
      7.92677      5.01381      4.83181         0.100257     -0.016111     -0.050518
      1.68766     13.59567      8.98436         0.088969      0.027660      0.084983
      1.68766      2.45993      8.98436         0.088969     -0.027660      0.084983
      6.48988     10.56015      8.83205        -0.025772     -0.069936      0.110500
      6.48988      5.49545      8.83205        -0.025772      0.069936      0.110500
      1.12731     10.88696      4.45915        -0.006339     -0.038303     -0.043111
      1.12731      5.16864      4.45915        -0.006339      0.038303     -0.043111
      3.16849      8.02780      2.21569        -0.055799      0.000000      0.103428
      4.54548      4.31197      0.29786        -0.055539     -0.047260      0.040663
      4.54548     11.74363      0.29786        -0.055539      0.047260      0.040663
      9.14034      3.79512      0.94190         0.022965      0.183789      0.070999
      9.14034     12.26048      0.94190         0.022965     -0.183789      0.070999
      0.86911      5.54822     -0.13363        -0.297807     -0.014974      0.224553
      0.86911     10.50738     -0.13363        -0.297807      0.014974      0.224553
      8.03416      5.73130     -0.12765         0.186256      0.070238      0.218040
      8.03416     10.32430     -0.12765         0.186256     -0.070238      0.218040
      4.48584      1.92400     -0.15781        -0.093198     -0.018953      0.143049
      4.48584     14.13160     -0.15781        -0.093198      0.018953      0.143049
      6.24514      2.86485      1.20379        -0.067515     -0.086964     -0.027144
      6.24514     13.19075      1.20379        -0.067515      0.086964     -0.027144
      9.27541      5.92752      2.01244         0.035624      0.041291     -0.152903
      9.27541     10.12808      2.01244         0.035624     -0.041291     -0.152903
      3.95789      2.73899      2.09793         0.097157     -0.029037     -0.145893
      3.95789     13.31661      2.09793         0.097157      0.029037     -0.145893
      5.05149      8.02780     10.15991        -0.037142      0.000000      0.118301
      6.51232      0.00000     10.10262        -0.063586      0.000000     -0.417597
     -0.15641      0.00000     10.49531        -0.312002      0.000000      0.000288
      1.04356      2.92944      3.11917         0.032240      0.000959      0.052726
      1.04356     13.12616      3.11917         0.032240     -0.000959      0.052726
      5.97243     13.25189     10.10019         0.061264      0.145381     -0.100454
      5.97243      2.80371     10.10019         0.061264     -0.145381     -0.100454
      0.85645     10.65090     10.31272         0.193200     -0.256413      0.112265
      0.85645      5.40470     10.31272         0.193200      0.256413      0.112265
      7.75387      2.78574      3.12828         0.159675      0.087164      0.217067
      7.75387     13.26986      3.12828         0.159675     -0.087164      0.217067
      5.19150      0.00000      6.88838         0.083898      0.000000      0.117780
      1.50163      8.02780      7.11210        -0.076172      0.000000      0.126714
      0.42723      8.02780      8.33544         0.190392      0.000000      0.064411
      7.13566     10.54661      4.43143        -0.008247     -0.082545     -0.137592
      7.13566      5.50899      4.43143        -0.008247      0.082545     -0.137592
      8.48078     10.37775      5.27382         0.042865     -0.064915     -0.030980
      8.48078      5.67785      5.27382         0.042865      0.064915     -0.030980
      2.26180     13.82351      8.16167         0.004138      0.003422     -0.130685
      2.26180      2.23209      8.16167         0.004138     -0.003422     -0.130685
      0.86528     14.11877      8.81902        -0.100534      0.103574     -0.139371
      0.86528      1.93683      8.81902        -0.100534     -0.103574     -0.139371
      7.19881      9.86704      8.69588        -0.133995      0.238449     -0.024436
      7.19881      6.18856      8.69588        -0.133995     -0.238449     -0.024436
      5.64978     10.04261      8.87909         0.017943     -0.166400     -0.034189
      5.64978      6.01299      8.87909         0.017943      0.166400     -0.034189
      1.29800      9.92242      4.59889         0.018194      0.005877      0.026079
      1.29800      6.13318      4.59889         0.018194     -0.005877      0.026079
      1.60196     11.33760      5.18121        -0.071590     -0.014800      0.030427
      1.60196      4.71800      5.18121        -0.071590      0.014800      0.030427
      2.75749      8.02780      3.10449        -0.019235      0.000000     -0.013246
      4.12805      8.02780      2.40798         0.063866      0.000000      0.045225
      5.07836      8.02780     11.13194         0.050279      0.000000      0.058911
      5.98758      8.02780      9.81980        -0.026148      0.000000      0.078527
      5.35909      0.00000      7.84173        -0.115157      0.000000      0.051901
     -0.31424      0.00000     11.45641         0.038651      0.000000     -0.145347
      5.56261      0.00000      9.90624        -0.032298      0.000000     -0.016737
      0.79911      0.00000     10.33498         0.235377      0.000000      0.095327
      1.80011      2.78411      3.70746         0.119499     -0.058905     -0.029548
      1.80011     13.27149      3.70746         0.119499      0.058905     -0.029548
      0.90512      2.09872      2.60588         0.032402     -0.154080     -0.041192
      0.90512     13.95688      2.60588         0.032402      0.154080     -0.041192
      5.27352     12.97252     10.72242         0.173127      0.171264     -0.136373
      5.27352      3.08308     10.72242         0.173127     -0.171264     -0.136373
      6.19684     14.21154     10.24552        -0.019201      0.069434      0.160163
      6.19684      1.84406     10.24552        -0.019201     -0.069434      0.160163
      0.00758     10.36470     10.71317         0.081082      0.038814     -0.158871
      0.00758      5.69090     10.71317         0.081082     -0.038814     -0.158871
      1.51593      9.91208     10.54051        -0.226307      0.169635     -0.133976
      1.51593      6.14352     10.54051        -0.226307     -0.169635     -0.133976
      8.20579      1.94165      2.94317         0.057618     -0.114059     -0.018305
      8.20579     14.11395      2.94317         0.057618      0.114059     -0.018305
      7.13087      2.89996      2.29469        -0.011749     -0.143199     -0.122800
      7.13087     13.15564      2.29469        -0.011749      0.143199     -0.122800
      6.06657      0.00000      5.53719        -0.126888      0.000000      0.398333
      4.21038      0.00000      6.74317         0.170602      0.000000      0.042751
 -----------------------------------------------------------------------------------
    total drift:                               -0.003422      0.000000      0.060381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.1142961246 eV

  energy  without entropy=     -665.0434646502  energy(sigma->0) =     -665.07888039
 
 d Force = 0.1153775E+00[ 0.465E-01, 0.184E+00]  d Energy = 0.1175634E+00-0.219E-02
 d Force = 0.3258480E+03[ 0.327E+03, 0.325E+03]  d Ewald  = 0.3258487E+03-0.642E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.117563  1 .order   -0.115378   -0.184240   -0.046515
  (g-gl).g = 0.406E+00      g.g   = 0.439E+00  gl.gl    = 0.498E+00
 g(Force)  = 0.439E+00   g(Stress)= 0.000E+00 ortho     = 0.493E-02
 gamma     =   0.81574
 trial     =   0.41557
 opt step  =   0.55593  (harmonic =   0.55593) maximal distance =0.05100222
 next E    =  -665.119965   (d E  =  -0.12323)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5271829E-02  (-0.1059176E+01)
 number of electron     559.9999984 magnetization 
 augmentation part       34.5287797 magnetization 

  free energy =  -0.656609901425E+03  energy without entropy=  -0.656532696276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1376862E+00  (-0.8810562E-01)
 number of electron     559.9999984 magnetization 
 augmentation part       34.8043977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1786
  0.1786

  free energy =  -0.656747587606E+03  energy without entropy=  -0.656720974680E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1088892E+00  (-0.1005651E+00)
 number of electron     559.9999985 magnetization 
 augmentation part       34.4834956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2903
  0.4687  0.1119

  free energy =  -0.656638698391E+03  energy without entropy=  -0.656559931322E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3756305E-01  (-0.6643541E-01)
 number of electron     559.9999983 magnetization 
 augmentation part       34.5115747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3903
  0.9700  0.1005  0.1005

  free energy =  -0.656676261437E+03  energy without entropy=  -0.656610351022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4596719E-01  (-0.2238958E-01)
 number of electron     559.9999984 magnetization 
 augmentation part       34.5927420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5753
  1.0512  1.0512  0.0995  0.0995

  free energy =  -0.656630294246E+03  energy without entropy=  -0.656564682677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.4119594E-03  (-0.8958369E-03)
 number of electron     559.9999984 magnetization 
 augmentation part       34.5927420 magnetization 

  free energy =  -0.656630706205E+03  energy without entropy=  -0.656554371137E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4461       2 -39.2106       3 -38.5365       4 -38.5365       5 -39.1002
       6 -37.6322       7 -37.3021       8 -37.3021       9 -42.0889      10 -42.0889
      11 -45.0125      12 -45.0125      13 -45.3065      14 -44.5143      15 -44.9930
      16 -44.9930      17-100.1924      18-100.1924      19-100.0612      20-100.0612
      21 -96.2574      22 -96.2574      23 -96.1930      24 -96.1930      25 -97.6569
      26 -98.7205      27 -97.1940      28 -97.1940      29 -98.4758      30 -96.2531
      31 -96.1404      32 -96.1404      33 -79.6772      34 -79.6772      35 -79.9252
      36 -79.9252      37 -79.9591      38 -79.9591      39 -80.1163      40 -80.1163
      41 -79.8275      42 -79.8275      43 -79.8949      44 -79.8949      45 -79.3631
      46 -79.3631      47 -79.3473      48 -79.3473      49 -79.7368      50 -78.6020
      51 -78.6020      52 -80.3220      53 -80.3220      54 -80.4751      55 -80.4751
      56 -78.8542      57 -78.8542      58 -77.7117      59 -75.9021      60 -75.9021
      61 -76.0956      62 -76.0956      63 -75.9258      64 -75.9258      65 -75.9111
      66 -75.9111      67 -75.8297      68 -75.8297      69 -76.2370      70 -76.2370
      71 -76.2308      72 -76.2308      73 -75.9471      74 -75.9471      75 -80.7907
      76 -79.7276      77 -82.1456      78 -78.5512      79 -78.5512      80 -81.4210
      81 -81.4210      82 -81.3525      83 -81.3525      84 -77.5706      85 -77.5706
      86 -79.6593      87 -42.5043      88 -43.2636      89 -41.3822      90 -41.3822
      91 -42.7794      92 -42.7794      93 -42.8286      94 -42.8286      95 -44.0144
      96 -44.0144      97 -43.6041      98 -43.6041      99 -43.9876     100 -43.9876
     101 -42.2223     102 -42.2223     103 -42.7938     104 -42.7938     105 -41.7261
     106 -41.5133     107 -44.6173     108 -44.0847     109 -44.1230     110 -45.8602
     111 -44.4756     112 -45.9560     113 -42.5685     114 -42.5685     115 -41.8097
     116 -41.8097     117 -45.2827     118 -45.2827     119 -44.5236     120 -44.5236
     121 -44.9757     122 -44.9757     123 -44.0410     124 -44.0410     125 -41.6403
     126 -41.6403     127 -39.9848     128 -39.9848     129 -41.7825     130 -42.8023
 
 
 
 E-fermi :  -2.1170     XC(G=0):  -4.2224     alpha+bet : -3.1975

 Fermi energy:        -2.1170087696

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9436      2.00000
      2     -31.8322      2.00000
      3     -31.2666      2.00000
      4     -31.2666      2.00000
      5     -30.3507      2.00000
      6     -30.1562      2.00000
      7     -30.0440      2.00000
      8     -30.0429      2.00000
      9     -28.5761      2.00000
     10     -28.5709      2.00000
     11     -28.5386      2.00000
     12     -28.5338      2.00000
     13     -26.7778      2.00000
     14     -25.9964      2.00000
     15     -25.9771      2.00000
     16     -25.7542      2.00000
     17     -25.7530      2.00000
     18     -25.3978      2.00000
     19     -25.1110      2.00000
     20     -25.0833      2.00000
     21     -24.9905      2.00000
     22     -24.9872      2.00000
     23     -24.6527      2.00000
     24     -24.6509      2.00000
     25     -24.6390      2.00000
     26     -24.6368      2.00000
     27     -24.5974      2.00000
     28     -24.5971      2.00000
     29     -24.5241      2.00000
     30     -24.5194      2.00000
     31     -24.3425      2.00000
     32     -24.3329      2.00000
     33     -24.3298      2.00000
     34     -24.3069      2.00000
     35     -24.3008      2.00000
     36     -24.2710      2.00000
     37     -24.2487      2.00000
     38     -24.1909      2.00000
     39     -24.1385      2.00000
     40     -24.1300      2.00000
     41     -23.6699      2.00000
     42     -23.5749      2.00000
     43     -23.5711      2.00000
     44     -23.2225      2.00000
     45     -23.2216      2.00000
     46     -23.1835      2.00000
     47     -23.1814      2.00000
     48     -22.4849      2.00000
     49     -22.2877      2.00000
     50     -22.2861      2.00000
     51     -20.6747      2.00000
     52     -20.6747      2.00000
     53     -20.5374      2.00000
     54     -20.5364      2.00000
     55     -20.5136      2.00000
     56     -20.5107      2.00000
     57     -20.4417      2.00000
     58     -20.4391      2.00000
     59     -20.2742      2.00000
     60     -20.2729      2.00000
     61     -20.2578      2.00000
     62     -20.2565      2.00000
     63     -18.6418      2.00000
     64     -18.3423      2.00000
     65     -17.3479      2.00000
     66     -16.8229      2.00000
     67     -16.7508      2.00000
     68     -16.0052      2.00000
     69     -15.9967      2.00000
     70     -15.8895      2.00000
     71     -15.4965      2.00000
     72     -15.3631      2.00000
     73     -15.3402      2.00000
     74     -15.2899      2.00000
     75     -15.2730      2.00000
     76     -15.1444      2.00000
     77     -14.8285      2.00000
     78     -14.8063      2.00000
     79     -14.7980      2.00000
     80     -14.7772      2.00000
     81     -14.7738      2.00000
     82     -14.7598      2.00000
     83     -14.7484      2.00000
     84     -14.5404      2.00000
     85     -14.4287      2.00000
     86     -14.3315      2.00000
     87     -14.2116      2.00000
     88     -14.0170      2.00000
     89     -13.9255      2.00000
     90     -13.9228      2.00000
     91     -13.8202      2.00000
     92     -13.7995      2.00000
     93     -13.6984      2.00000
     94     -13.6569      2.00000
     95     -13.6103      2.00000
     96     -13.6044      2.00000
     97     -13.6011      2.00000
     98     -13.5764      2.00000
     99     -13.5626      2.00000
    100     -13.5355      2.00000
    101     -13.5216      2.00000
    102     -13.5142      2.00000
    103     -13.5047      2.00000
    104     -13.3655      2.00000
    105     -13.0387      2.00000
    106     -12.8971      2.00000
    107     -12.6252      2.00000
    108     -12.5965      2.00000
    109     -12.4741      2.00000
    110     -12.3562      2.00000
    111     -12.2381      2.00000
    112     -12.1621      2.00000
    113     -12.1330      2.00000
    114     -12.0566      2.00000
    115     -12.0457      2.00000
    116     -11.8320      2.00000
    117     -11.8015      2.00000
    118     -11.7973      2.00000
    119     -11.6426      2.00000
    120     -11.5757      2.00000
    121     -11.4687      2.00000
    122     -11.1727      2.00000
    123     -11.1552      2.00000
    124     -11.1189      2.00000
    125     -11.1109      2.00000
    126     -11.1010      2.00000
    127     -11.0993      2.00000
    128     -11.0536      2.00000
    129     -11.0465      2.00000
    130     -10.9977      2.00000
    131     -10.9715      2.00000
    132     -10.9543      2.00000
    133     -10.8938      2.00000
    134     -10.8638      2.00000
    135     -10.8090      2.00000
    136     -10.8029      2.00000
    137     -10.4064      2.00000
    138     -10.2828      2.00000
    139     -10.2667      2.00000
    140     -10.2014      2.00000
    141     -10.1714      2.00000
    142     -10.1632      2.00000
    143     -10.1402      2.00000
    144      -9.9133      2.00000
    145      -9.8819      2.00000
    146      -9.7221      2.00000
    147      -9.4773      2.00000
    148      -9.4746      2.00000
    149      -9.1752      2.00000
    150      -9.1695      2.00000
    151      -8.9941      2.00000
    152      -8.9098      2.00000
    153      -8.8968      2.00000
    154      -8.8493      2.00000
    155      -8.7630      2.00000
    156      -8.7126      2.00000
    157      -8.6556      2.00000
    158      -8.6053      2.00000
    159      -8.5189      2.00000
    160      -8.4829      2.00000
    161      -8.4783      2.00000
    162      -8.3923      2.00000
    163      -8.3711      2.00000
    164      -8.3700      2.00000
    165      -8.3459      2.00000
    166      -8.3266      2.00000
    167      -8.2965      2.00000
    168      -8.1787      2.00000
    169      -8.1611      2.00000
    170      -8.1476      2.00000
    171      -8.1231      2.00000
    172      -8.0881      2.00000
    173      -8.0879      2.00000
    174      -8.0681      2.00000
    175      -8.0276      2.00000
    176      -7.9893      2.00000
    177      -7.9708      2.00000
    178      -7.9383      2.00000
    179      -7.8569      2.00000
    180      -7.6972      2.00000
    181      -7.6570      2.00000
    182      -7.6323      2.00000
    183      -7.6064      2.00000
    184      -7.6051      2.00000
    185      -7.5767      2.00000
    186      -7.5515      2.00000
    187      -7.5225      2.00000
    188      -7.4743      2.00000
    189      -7.4618      2.00000
    190      -7.4152      2.00000
    191      -7.4132      2.00000
    192      -7.3775      2.00000
    193      -7.3476      2.00000
    194      -7.2960      2.00000
    195      -7.2944      2.00000
    196      -7.2863      2.00000
    197      -7.2594      2.00000
    198      -7.2515      2.00000
    199      -7.1873      2.00000
    200      -6.8023      2.00000
    201      -6.7212      2.00000
    202      -6.6931      2.00000
    203      -6.6806      2.00000
    204      -6.5533      2.00000
    205      -6.5470      2.00000
    206      -6.5366      2.00000
    207      -6.5095      2.00000
    208      -6.4258      2.00000
    209      -6.4218      2.00000
    210      -6.3151      2.00000
    211      -6.2828      2.00000
    212      -6.2224      2.00000
    213      -6.2181      2.00000
    214      -6.2029      2.00000
    215      -6.1884      2.00000
    216      -6.1753      2.00000
    217      -6.0957      2.00000
    218      -6.0734      2.00000
    219      -6.0505      2.00000
    220      -6.0480      2.00000
    221      -5.9445      2.00000
    222      -5.8459      2.00000
    223      -5.7348      2.00000
    224      -5.6511      2.00000
    225      -5.6176      2.00000
    226      -5.5246      2.00000
    227      -5.4917      2.00000
    228      -5.4555      2.00000
    229      -5.3766      2.00000
    230      -5.3030      2.00000
    231      -5.2926      2.00000
    232      -5.2611      2.00000
    233      -5.2085      2.00000
    234      -5.1241      2.00000
    235      -5.1205      2.00000
    236      -4.8476      2.00000
    237      -4.8202      2.00000
    238      -4.7997      2.00000
    239      -4.7275      2.00000
    240      -4.7226      2.00000
    241      -4.6140      2.00000
    242      -4.5553      2.00000
    243      -4.5380      2.00000
    244      -4.5146      2.00000
    245      -4.4960      2.00000
    246      -4.4672      2.00000
    247      -4.4618      2.00000
    248      -4.3993      2.00000
    249      -4.2976      2.00000
    250      -4.2834      2.00000
    251      -4.2436      2.00000
    252      -4.2340      2.00000
    253      -4.1230      2.00000
    254      -4.1156      2.00000
    255      -4.0953      2.00000
    256      -4.0804      2.00000
    257      -4.0619      2.00000
    258      -4.0496      2.00000
    259      -4.0416      2.00000
    260      -3.9982      2.00000
    261      -3.9712      2.00000
    262      -3.9289      2.00000
    263      -3.8937      2.00000
    264      -3.8832      2.00000
    265      -3.8743      2.00000
    266      -3.8159      2.00000
    267      -3.7591      2.00000
    268      -3.5918      2.00000
    269      -2.6553      2.00000
    270      -2.6304      2.00000
    271      -2.4092      2.00000
    272      -2.4088      2.00000
    273      -2.3590      2.00000
    274      -2.3554      2.00000
    275      -2.2719      1.99999
    276      -2.2422      1.99960
    277      -2.2163      1.99500
    278      -2.1932      1.96887
    279      -2.1757      1.90334
    280      -2.1330      1.34947
    281      -2.1173      1.00764
    282      -1.5494      0.00000
    283      -0.8389      0.00000
    284      -0.4565      0.00000
    285      -0.0952      0.00000
    286       0.0872      0.00000
    287       0.1411      0.00000
    288       0.3453      0.00000
    289       0.5654      0.00000
    290       0.6177      0.00000
    291       0.8799      0.00000
    292       0.9446      0.00000
    293       0.9765      0.00000
    294       1.4061      0.00000
    295       1.4400      0.00000
    296       1.5520      0.00000
    297       1.7484      0.00000
    298       1.8016      0.00000
    299       1.8129      0.00000
    300       1.9048      0.00000
    301       1.9196      0.00000
    302       1.9266      0.00000
    303       2.0374      0.00000
    304       2.0539      0.00000
    305       2.1751      0.00000
    306       2.2800      0.00000
    307       2.2897      0.00000
    308       2.3545      0.00000
    309       2.3936      0.00000
    310       2.4404      0.00000
    311       2.4940      0.00000
    312       2.5142      0.00000
    313       2.5924      0.00000
    314       2.6904      0.00000
    315       2.7546      0.00000
    316       2.7814      0.00000
    317       2.8152      0.00000
    318       2.8843      0.00000
    319       2.8998      0.00000
    320       2.9026      0.00000
    321       2.9764      0.00000
    322       2.9977      0.00000
    323       3.0295      0.00000
    324       3.0830      0.00000
    325       3.0838      0.00000
    326       3.1406      0.00000
    327       3.1765      0.00000
    328       3.2152      0.00000
    329       3.2511      0.00000
    330       3.2736      0.00000
    331       3.3223      0.00000
    332       3.3321      0.00000
    333       3.3811      0.00000
    334       3.4050      0.00000
    335       3.5217      0.00000
    336       3.5580      0.00000
    337       3.5833      0.00000
    338       3.6071      0.00000
    339       3.6403      0.00000
    340       3.6537      0.00000
    341       3.7360      0.00000
    342       3.7796      0.00000
    343       3.8011      0.00000
    344       3.8569      0.00000
    345       3.8678      0.00000
    346       3.8867      0.00000
    347       3.9345      0.00000
    348       3.9992      0.00000
    349       4.0370      0.00000
    350       4.0593      0.00000
    351       4.0703      0.00000
    352       4.1308      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9436      2.00000
      2     -31.8322      2.00000
      3     -31.2666      2.00000
      4     -31.2666      2.00000
      5     -30.3507      2.00000
      6     -30.1562      2.00000
      7     -30.0440      2.00000
      8     -30.0429      2.00000
      9     -28.5751      2.00000
     10     -28.5699      2.00000
     11     -28.5397      2.00000
     12     -28.5348      2.00000
     13     -26.7778      2.00000
     14     -25.9964      2.00000
     15     -25.9771      2.00000
     16     -25.7542      2.00000
     17     -25.7530      2.00000
     18     -25.3977      2.00000
     19     -25.1110      2.00000
     20     -25.0832      2.00000
     21     -24.9911      2.00000
     22     -24.9877      2.00000
     23     -24.6544      2.00000
     24     -24.6526      2.00000
     25     -24.6372      2.00000
     26     -24.6350      2.00000
     27     -24.5975      2.00000
     28     -24.5972      2.00000
     29     -24.5226      2.00000
     30     -24.5181      2.00000
     31     -24.3412      2.00000
     32     -24.3329      2.00000
     33     -24.3203      2.00000
     34     -24.3171      2.00000
     35     -24.3016      2.00000
     36     -24.2631      2.00000
     37     -24.2557      2.00000
     38     -24.1896      2.00000
     39     -24.1401      2.00000
     40     -24.1317      2.00000
     41     -23.6699      2.00000
     42     -23.5750      2.00000
     43     -23.5712      2.00000
     44     -23.2224      2.00000
     45     -23.2215      2.00000
     46     -23.1840      2.00000
     47     -23.1819      2.00000
     48     -22.4849      2.00000
     49     -22.2870      2.00000
     50     -22.2854      2.00000
     51     -20.6748      2.00000
     52     -20.6747      2.00000
     53     -20.5382      2.00000
     54     -20.5372      2.00000
     55     -20.5130      2.00000
     56     -20.5101      2.00000
     57     -20.4418      2.00000
     58     -20.4392      2.00000
     59     -20.2743      2.00000
     60     -20.2730      2.00000
     61     -20.2577      2.00000
     62     -20.2563      2.00000
     63     -18.6417      2.00000
     64     -18.3423      2.00000
     65     -17.3481      2.00000
     66     -16.8231      2.00000
     67     -16.7506      2.00000
     68     -16.0050      2.00000
     69     -15.9965      2.00000
     70     -15.8894      2.00000
     71     -15.4963      2.00000
     72     -15.3626      2.00000
     73     -15.3414      2.00000
     74     -15.2898      2.00000
     75     -15.2729      2.00000
     76     -15.1452      2.00000
     77     -14.8238      2.00000
     78     -14.8046      2.00000
     79     -14.8018      2.00000
     80     -14.7772      2.00000
     81     -14.7730      2.00000
     82     -14.7599      2.00000
     83     -14.7484      2.00000
     84     -14.5396      2.00000
     85     -14.4270      2.00000
     86     -14.3340      2.00000
     87     -14.2091      2.00000
     88     -14.0242      2.00000
     89     -13.9255      2.00000
     90     -13.9241      2.00000
     91     -13.8206      2.00000
     92     -13.7995      2.00000
     93     -13.6985      2.00000
     94     -13.6589      2.00000
     95     -13.6114      2.00000
     96     -13.6040      2.00000
     97     -13.5926      2.00000
     98     -13.5834      2.00000
     99     -13.5609      2.00000
    100     -13.5361      2.00000
    101     -13.5215      2.00000
    102     -13.5176      2.00000
    103     -13.5078      2.00000
    104     -13.3676      2.00000
    105     -13.0251      2.00000
    106     -12.8570      2.00000
    107     -12.6222      2.00000
    108     -12.6115      2.00000
    109     -12.4966      2.00000
    110     -12.3515      2.00000
    111     -12.3007      2.00000
    112     -12.1725      2.00000
    113     -12.1316      2.00000
    114     -12.0172      2.00000
    115     -11.9744      2.00000
    116     -11.8424      2.00000
    117     -11.8394      2.00000
    118     -11.8161      2.00000
    119     -11.6372      2.00000
    120     -11.5745      2.00000
    121     -11.4690      2.00000
    122     -11.1608      2.00000
    123     -11.1553      2.00000
    124     -11.1074      2.00000
    125     -11.1049      2.00000
    126     -11.1037      2.00000
    127     -11.0933      2.00000
    128     -11.0572      2.00000
    129     -11.0307      2.00000
    130     -10.9848      2.00000
    131     -10.9803      2.00000
    132     -10.9361      2.00000
    133     -10.9002      2.00000
    134     -10.8955      2.00000
    135     -10.8305      2.00000
    136     -10.8234      2.00000
    137     -10.4081      2.00000
    138     -10.2924      2.00000
    139     -10.2695      2.00000
    140     -10.2006      2.00000
    141     -10.1728      2.00000
    142     -10.1649      2.00000
    143     -10.1437      2.00000
    144      -9.9162      2.00000
    145      -9.8857      2.00000
    146      -9.6861      2.00000
    147      -9.4813      2.00000
    148      -9.4722      2.00000
    149      -9.1092      2.00000
    150      -9.0923      2.00000
    151      -8.9768      2.00000
    152      -8.9148      2.00000
    153      -8.9028      2.00000
    154      -8.8813      2.00000
    155      -8.8329      2.00000
    156      -8.7440      2.00000
    157      -8.6688      2.00000
    158      -8.6300      2.00000
    159      -8.5589      2.00000
    160      -8.4930      2.00000
    161      -8.4752      2.00000
    162      -8.4081      2.00000
    163      -8.3354      2.00000
    164      -8.3208      2.00000
    165      -8.3148      2.00000
    166      -8.2956      2.00000
    167      -8.2790      2.00000
    168      -8.1928      2.00000
    169      -8.1695      2.00000
    170      -8.1441      2.00000
    171      -8.1406      2.00000
    172      -8.1192      2.00000
    173      -8.1021      2.00000
    174      -8.0788      2.00000
    175      -8.0043      2.00000
    176      -7.9766      2.00000
    177      -7.9648      2.00000
    178      -7.9321      2.00000
    179      -7.8460      2.00000
    180      -7.7077      2.00000
    181      -7.6679      2.00000
    182      -7.6161      2.00000
    183      -7.6068      2.00000
    184      -7.5961      2.00000
    185      -7.5745      2.00000
    186      -7.5169      2.00000
    187      -7.5065      2.00000
    188      -7.4920      2.00000
    189      -7.4718      2.00000
    190      -7.4365      2.00000
    191      -7.4333      2.00000
    192      -7.3694      2.00000
    193      -7.3471      2.00000
    194      -7.2974      2.00000
    195      -7.2944      2.00000
    196      -7.2859      2.00000
    197      -7.2572      2.00000
    198      -7.2498      2.00000
    199      -7.1869      2.00000
    200      -6.7959      2.00000
    201      -6.7248      2.00000
    202      -6.6973      2.00000
    203      -6.6765      2.00000
    204      -6.5775      2.00000
    205      -6.5651      2.00000
    206      -6.5625      2.00000
    207      -6.4867      2.00000
    208      -6.4324      2.00000
    209      -6.4139      2.00000
    210      -6.3309      2.00000
    211      -6.2811      2.00000
    212      -6.2475      2.00000
    213      -6.2311      2.00000
    214      -6.2021      2.00000
    215      -6.1819      2.00000
    216      -6.1797      2.00000
    217      -6.0815      2.00000
    218      -6.0627      2.00000
    219      -6.0345      2.00000
    220      -6.0310      2.00000
    221      -5.9464      2.00000
    222      -5.8457      2.00000
    223      -5.7322      2.00000
    224      -5.6644      2.00000
    225      -5.6183      2.00000
    226      -5.4904      2.00000
    227      -5.4598      2.00000
    228      -5.4534      2.00000
    229      -5.3862      2.00000
    230      -5.3066      2.00000
    231      -5.2920      2.00000
    232      -5.2573      2.00000
    233      -5.1980      2.00000
    234      -5.1195      2.00000
    235      -5.1181      2.00000
    236      -4.8985      2.00000
    237      -4.8068      2.00000
    238      -4.8006      2.00000
    239      -4.7638      2.00000
    240      -4.6970      2.00000
    241      -4.5914      2.00000
    242      -4.5526      2.00000
    243      -4.5519      2.00000
    244      -4.5387      2.00000
    245      -4.5189      2.00000
    246      -4.5064      2.00000
    247      -4.4664      2.00000
    248      -4.4021      2.00000
    249      -4.2972      2.00000
    250      -4.2912      2.00000
    251      -4.2224      2.00000
    252      -4.2099      2.00000
    253      -4.1303      2.00000
    254      -4.1193      2.00000
    255      -4.1151      2.00000
    256      -4.0833      2.00000
    257      -4.0658      2.00000
    258      -4.0614      2.00000
    259      -4.0245      2.00000
    260      -3.9899      2.00000
    261      -3.9731      2.00000
    262      -3.9488      2.00000
    263      -3.9062      2.00000
    264      -3.8855      2.00000
    265      -3.8633      2.00000
    266      -3.8112      2.00000
    267      -3.7591      2.00000
    268      -3.5908      2.00000
    269      -2.6558      2.00000
    270      -2.6309      2.00000
    271      -2.3956      2.00000
    272      -2.3930      2.00000
    273      -2.3503      2.00000
    274      -2.3494      2.00000
    275      -2.2743      1.99999
    276      -2.2435      1.99965
    277      -2.1769      1.90962
    278      -2.1627      1.80372
    279      -2.1536      1.69970
    280      -2.1349      1.38663
    281      -2.1160      0.97677
    282      -1.2865      0.00000
    283      -0.9769      0.00000
    284      -0.6627      0.00000
    285      -0.4483      0.00000
    286      -0.2232      0.00000
    287       0.3123      0.00000
    288       0.5490      0.00000
    289       0.7612      0.00000
    290       0.9222      0.00000
    291       0.9338      0.00000
    292       0.9535      0.00000
    293       1.1927      0.00000
    294       1.3735      0.00000
    295       1.4530      0.00000
    296       1.4916      0.00000
    297       1.5260      0.00000
    298       1.6026      0.00000
    299       1.7210      0.00000
    300       1.8536      0.00000
    301       1.9231      0.00000
    302       2.0993      0.00000
    303       2.1018      0.00000
    304       2.1543      0.00000
    305       2.2118      0.00000
    306       2.3122      0.00000
    307       2.3637      0.00000
    308       2.3861      0.00000
    309       2.4682      0.00000
    310       2.4959      0.00000
    311       2.5915      0.00000
    312       2.6628      0.00000
    313       2.6632      0.00000
    314       2.7245      0.00000
    315       2.7639      0.00000
    316       2.8070      0.00000
    317       2.8219      0.00000
    318       2.8246      0.00000
    319       2.8674      0.00000
    320       2.8744      0.00000
    321       2.9375      0.00000
    322       3.0095      0.00000
    323       3.0127      0.00000
    324       3.0375      0.00000
    325       3.0851      0.00000
    326       3.0947      0.00000
    327       3.1290      0.00000
    328       3.1421      0.00000
    329       3.2132      0.00000
    330       3.2522      0.00000
    331       3.3005      0.00000
    332       3.3503      0.00000
    333       3.4055      0.00000
    334       3.4488      0.00000
    335       3.4493      0.00000
    336       3.5009      0.00000
    337       3.5555      0.00000
    338       3.5794      0.00000
    339       3.6017      0.00000
    340       3.6803      0.00000
    341       3.7109      0.00000
    342       3.7328      0.00000
    343       3.7780      0.00000
    344       3.7954      0.00000
    345       3.8078      0.00000
    346       3.8883      0.00000
    347       3.9145      0.00000
    348       3.9344      0.00000
    349       3.9543      0.00000
    350       3.9888      0.00000
    351       4.0396      0.00000
    352       4.1054      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.320   0.000  -0.002   0.002   0.000  -0.002   0.002
 -0.320  -1.849   0.000  -0.002   0.004   0.000  -0.002   0.004
  0.000   0.000 -17.289  -0.000  -0.000 -17.023  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.302  -0.002  -0.000 -17.036  -0.002
  0.002   0.004  -0.000  -0.002 -17.306  -0.000  -0.002 -17.040
  0.000   0.000 -17.023  -0.000  -0.000 -16.755  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.036  -0.002  -0.000 -16.767  -0.002
  0.002   0.004  -0.000  -0.002 -17.040  -0.000  -0.002 -16.771
 -0.000  -0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.002   0.000  -0.000  -0.002   0.000  -0.000
 -0.002  -0.000  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.002  -0.000  -0.000   0.003  -0.001  -0.000   0.003  -0.001
 -0.007  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.028   0.057   0.000   0.028  -0.057   0.000   0.000   0.002   0.001   0.005
 -0.007   0.184   0.000   0.008  -0.144   0.000   0.006   0.110   0.000   0.000  -0.007  -0.009  -0.015
  0.000   0.000   3.818   0.000   0.000  -1.704   0.000   0.000  -0.060   0.039   0.000   0.000   0.000
 -0.028   0.008   0.000   2.761  -0.306   0.000  -0.807   0.273   0.000   0.000   0.001  -0.012  -0.035
  0.057  -0.144   0.000  -0.306   2.559   0.000   0.273  -0.647   0.000   0.000   0.027  -0.025   0.004
  0.000   0.000  -1.704   0.000   0.000   1.605   0.000   0.000   0.049  -0.032   0.000   0.000   0.000
  0.028   0.006   0.000  -0.807   0.273   0.000   0.863  -0.241   0.000   0.000   0.003   0.006   0.030
 -0.057   0.110   0.000   0.273  -0.647   0.000  -0.241   0.743   0.000   0.000  -0.021   0.024  -0.009
  0.000   0.000  -0.060   0.000   0.000   0.049   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.039   0.000   0.000  -0.032   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.007   0.000   0.001   0.027   0.000   0.003  -0.021   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.009   0.000  -0.012  -0.025   0.000   0.006   0.024   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.015   0.000  -0.035   0.004   0.000   0.030  -0.009   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195746
  Edisp (eV):   -8.49336

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   93782.13062 92074.37470************    -0.00000     0.00000    90.53688
  Hartree102834.06113101780.20259-90542.54889    -0.00000    -0.00000   174.54558
  E(xc)   -2501.28914 -2504.67175 -2504.11305     0.00000     0.00000     0.99000
  Local  ************************186809.56423     0.00000     0.00000  -256.49359
  n-local  -662.03303  -674.64770  -671.95741    -0.00000    -0.00000   -11.75288
  augment   147.73719   160.35660   160.82750     0.00000     0.00000    -1.55617
  Kinetic 10097.44959 10307.06332 10271.47833     0.00000     0.00000     6.85553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.60321    -8.90181    -7.19389    -0.00000     0.00000     0.24185
  -------------------------------------------------------------------------------------
  Total       2.21249     3.98744    -6.61279     0.00000     0.00000     3.36720
  in kB       0.96209     1.73391    -2.87552     0.00000     0.00000     1.46420
  external pressure =       -0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.136E+03 0.118E-11 0.887E+03   -.134E+03 -.191E-12 -.887E+03   -.144E+01 0.000E+00 0.615E+00   -.206E+00 -.630E-12 -.190E+00
   -.146E+03 -.402E-11 -.617E+02   0.145E+03 0.202E-12 0.589E+02   0.657E+00 0.000E+00 0.362E+01   0.105E+00 -.254E-11 -.929E+00
   0.726E+02 -.788E+02 0.143E+03   -.727E+02 0.782E+02 -.145E+03   -.116E-01 0.341E+00 0.318E+01   -.943E-02 0.198E+00 -.104E+01
   0.726E+02 0.788E+02 0.143E+03   -.727E+02 -.782E+02 -.145E+03   -.116E-01 -.341E+00 0.318E+01   -.943E-02 -.198E+00 -.104E+01
   -.107E+03 0.204E-11 0.886E+01   0.108E+03 -.459E-12 -.103E+02   -.907E+00 0.000E+00 0.214E+01   0.156E-01 -.301E-12 -.698E+00
   0.119E+03 -.178E-11 0.910E+03   -.118E+03 -.145E-11 -.912E+03   -.151E+01 0.000E+00 0.216E+01   0.673E+00 -.162E-11 -.655E+00
   -.580E+02 -.941E+02 0.806E+03   0.581E+02 0.944E+02 -.809E+03   -.628E+00 0.128E+00 0.301E+01   0.533E+00 -.468E+00 -.563E+00
   -.580E+02 0.941E+02 0.806E+03   0.581E+02 -.944E+02 -.809E+03   -.628E+00 -.128E+00 0.301E+01   0.533E+00 0.468E+00 -.563E+00
   0.527E+01 0.635E+01 0.863E+02   -.537E+01 -.625E+01 -.879E+02   0.111E+00 -.779E-01 0.169E+01   -.259E-01 0.521E-01 -.120E+00
   0.527E+01 -.635E+01 0.863E+02   -.537E+01 0.625E+01 -.879E+02   0.111E+00 0.779E-01 0.169E+01   -.259E-01 -.521E-01 -.120E+00
   0.101E+02 0.170E+02 -.223E+03   -.102E+02 -.163E+02 0.222E+03   -.258E-01 -.917E+00 0.912E+00   -.268E-01 0.142E+00 -.153E+00
   0.101E+02 -.170E+02 -.223E+03   -.102E+02 0.163E+02 0.222E+03   -.258E-01 0.917E+00 0.912E+00   -.268E-01 -.142E+00 -.153E+00
   0.214E+02 -.155E-12 -.217E+03   -.210E+02 -.141E-13 0.217E+03   -.121E+00 0.000E+00 -.389E+00   -.777E-02 -.292E-12 -.707E-01
   0.304E+02 0.222E-12 -.279E+03   -.309E+02 0.218E-13 0.279E+03   0.536E+00 0.000E+00 0.101E+01   0.110E+00 0.203E-12 -.235E+00
   -.187E+00 -.189E+02 -.179E+03   0.154E+00 0.180E+02 0.180E+03   -.600E-01 0.683E+00 -.835E+00   0.845E-02 0.723E-01 -.116E+00
   -.187E+00 0.189E+02 -.179E+03   0.154E+00 -.180E+02 0.180E+03   -.600E-01 -.683E+00 -.835E+00   0.845E-02 -.723E-01 -.116E+00
   0.143E+02 0.111E+02 -.355E+03   -.115E+02 -.120E+02 0.347E+03   -.319E+01 0.544E+00 0.832E+01   -.171E-01 0.168E+00 -.435E+00
   0.143E+02 -.111E+02 -.355E+03   -.115E+02 0.120E+02 0.347E+03   -.319E+01 -.544E+00 0.832E+01   -.171E-01 -.168E+00 -.435E+00
   0.200E+02 -.157E+02 -.388E+03   -.174E+02 0.164E+02 0.385E+03   -.289E+01 -.780E+00 0.437E+01   0.119E+00 0.328E+00 -.649E+00
   0.200E+02 0.157E+02 -.388E+03   -.174E+02 -.164E+02 0.385E+03   -.289E+01 0.780E+00 0.437E+01   0.119E+00 -.328E+00 -.649E+00
   0.313E+01 -.577E+01 0.747E+03   -.339E+01 0.543E+01 -.752E+03   0.397E+00 0.457E+00 0.444E+01   -.773E-01 -.147E+00 0.125E-01
   0.313E+01 0.577E+01 0.747E+03   -.339E+01 -.543E+01 -.752E+03   0.397E+00 -.457E+00 0.444E+01   -.773E-01 0.147E+00 0.125E-01
   0.172E+01 0.401E+02 0.702E+03   -.262E+01 -.395E+02 -.705E+03   0.631E+00 -.554E+00 0.329E+01   0.925E-01 -.847E-01 -.750E+00
   0.172E+01 -.401E+02 0.702E+03   -.262E+01 0.395E+02 -.705E+03   0.631E+00 0.554E+00 0.329E+01   0.925E-01 0.847E-01 -.750E+00
   0.103E+03 -.437E-12 0.269E+02   -.103E+03 0.202E-12 -.264E+02   -.341E+00 0.000E+00 0.193E+00   0.184E-01 -.506E-12 -.745E+00
   -.701E+02 -.249E-11 -.682E+03   0.709E+02 0.732E-13 0.683E+03   -.348E+00 0.000E+00 -.433E-01   -.252E+00 0.197E-11 -.524E+00
   -.527E+02 -.947E+02 -.192E+03   0.530E+02 0.945E+02 0.191E+03   -.289E+00 0.108E+00 0.915E+00   0.305E-01 0.143E+00 -.575E+00
   -.527E+02 0.947E+02 -.192E+03   0.530E+02 -.945E+02 0.191E+03   -.289E+00 -.108E+00 0.915E+00   0.305E-01 -.143E+00 -.575E+00
   0.302E+02 -.205E-11 0.243E+03   -.282E+02 -.390E-12 -.246E+03   -.180E+01 0.000E+00 0.314E+01   -.842E-01 -.133E-11 -.680E+00
   0.225E+02 0.243E-11 0.644E+03   -.230E+02 -.115E-11 -.644E+03   0.436E+00 0.000E+00 0.591E+00   0.490E-01 0.232E-12 -.417E+00
   -.785E+01 -.712E+02 0.360E+03   0.744E+01 0.716E+02 -.360E+03   0.405E+00 -.180E+00 0.957E+00   -.473E-01 -.228E+00 -.632E+00
   -.785E+01 0.712E+02 0.360E+03   0.744E+01 -.716E+02 -.360E+03   0.405E+00 0.180E+00 0.957E+00   -.473E-01 0.228E+00 -.632E+00
   -.275E+02 -.214E+03 -.769E+03   0.277E+02 0.242E+03 0.799E+03   -.269E+00 -.287E+02 -.291E+02   0.154E+00 0.394E+00 -.484E+00
   -.275E+02 0.214E+03 -.769E+03   0.277E+02 -.242E+03 0.799E+03   -.269E+00 0.287E+02 -.291E+02   0.154E+00 -.394E+00 -.484E+00
   -.359E+02 0.260E+03 -.616E+03   0.357E+02 -.295E+03 0.635E+03   0.391E+00 0.347E+02 -.180E+02   -.916E-01 0.257E+00 -.464E+00
   -.359E+02 -.260E+03 -.616E+03   0.357E+02 0.295E+03 0.635E+03   0.391E+00 -.347E+02 -.180E+02   -.916E-01 -.257E+00 -.464E+00
   0.265E+03 -.343E+02 -.300E+03   -.303E+03 0.426E+02 0.289E+03   0.387E+02 -.849E+01 0.120E+02   -.139E-01 0.160E+00 -.480E+00
   0.265E+03 0.343E+02 -.300E+03   -.303E+03 -.426E+02 0.289E+03   0.387E+02 0.849E+01 0.120E+02   -.139E-01 -.160E+00 -.480E+00
   -.499E+02 -.175E+03 -.634E+03   0.632E+02 0.199E+03 0.652E+03   -.134E+02 -.239E+02 -.177E+02   0.138E-01 0.122E+00 -.326E+00
   -.499E+02 0.175E+03 -.634E+03   0.632E+02 -.199E+03 0.652E+03   -.134E+02 0.239E+02 -.177E+02   0.138E-01 -.122E+00 -.326E+00
   -.411E+02 0.191E+03 -.613E+03   0.530E+02 -.225E+03 0.628E+03   -.123E+02 0.331E+02 -.142E+02   0.407E+00 0.295E+00 -.846E+00
   -.411E+02 -.191E+03 -.613E+03   0.530E+02 0.225E+03 0.628E+03   -.123E+02 -.331E+02 -.142E+02   0.407E+00 -.295E+00 -.846E+00
   0.260E+03 0.135E+02 -.318E+03   -.300E+03 -.173E+02 0.304E+03   0.396E+02 0.355E+01 0.150E+02   0.308E-01 0.307E+00 -.715E+00
   0.260E+03 -.135E+02 -.318E+03   -.300E+03 0.173E+02 0.304E+03   0.396E+02 -.355E+01 0.150E+02   0.308E-01 -.307E+00 -.715E+00
   -.125E+03 -.238E+02 0.926E+02   0.150E+03 0.257E+02 -.142E+03   -.252E+02 -.187E+01 0.495E+02   0.176E-01 0.129E+00 -.520E+00
   -.125E+03 0.238E+02 0.926E+02   0.150E+03 -.257E+02 -.142E+03   -.252E+02 0.187E+01 0.495E+02   0.176E-01 -.129E+00 -.520E+00
   -.141E+03 -.294E+02 0.497E+02   0.168E+03 0.341E+02 -.938E+02   -.267E+02 -.479E+01 0.447E+02   0.551E-01 0.183E+00 -.654E+00
   -.141E+03 0.294E+02 0.497E+02   0.168E+03 -.341E+02 -.938E+02   -.267E+02 0.479E+01 0.447E+02   0.551E-01 -.183E+00 -.654E+00
   0.973E+02 0.181E-11 -.557E+03   -.743E+02 0.818E-13 0.576E+03   -.227E+02 0.000E+00 -.177E+02   -.395E+00 0.396E-12 -.121E+01
   0.103E+02 0.919E+02 0.320E+00   -.102E+02 -.524E+02 -.809E+00   0.363E-01 -.397E+02 0.906E+00   -.103E+00 0.139E+00 -.496E+00
   0.103E+02 -.919E+02 0.320E+00   -.102E+02 0.524E+02 -.809E+00   0.363E-01 0.397E+02 0.906E+00   -.103E+00 -.139E+00 -.496E+00
   -.945E+02 -.477E+02 -.792E+03   0.110E+03 0.323E+02 0.823E+03   -.158E+02 0.151E+02 -.301E+02   0.533E-01 0.269E+00 -.275E+00
   -.945E+02 0.477E+02 -.792E+03   0.110E+03 -.323E+02 0.823E+03   -.158E+02 -.151E+02 -.301E+02   0.533E-01 -.269E+00 -.275E+00
   -.109E+03 -.203E+01 -.675E+03   0.117E+03 0.322E+02 0.682E+03   -.821E+01 -.307E+02 -.648E+01   0.961E-01 0.215E+00 -.378E+00
   -.109E+03 0.203E+01 -.675E+03   0.117E+03 -.322E+02 0.682E+03   -.821E+01 0.307E+02 -.648E+01   0.961E-01 -.215E+00 -.378E+00
   0.895E+01 0.518E+02 0.110E+03   -.290E+02 -.379E+02 -.140E+03   0.200E+02 -.142E+02 0.300E+02   0.340E-02 0.154E+00 -.467E+00
   0.895E+01 -.518E+02 0.110E+03   -.290E+02 0.379E+02 -.140E+03   0.200E+02 0.142E+02 0.300E+02   0.340E-02 -.154E+00 -.467E+00
   0.161E+01 0.694E-12 0.568E+03   -.218E+02 -.225E-12 -.608E+03   0.200E+02 0.000E+00 0.411E+02   0.748E-01 -.857E-12 -.324E+00
   0.202E+02 -.261E+03 0.903E+03   -.257E+02 0.305E+03 -.924E+03   0.529E+01 -.429E+02 0.208E+02   0.662E-01 -.670E+00 0.409E-01
   0.202E+02 0.261E+03 0.903E+03   -.257E+02 -.305E+03 -.924E+03   0.529E+01 0.429E+02 0.208E+02   0.662E-01 0.670E+00 0.409E-01
   -.357E+01 0.325E+03 0.719E+03   0.792E+00 -.370E+03 -.716E+03   0.299E+01 0.454E+02 -.290E+01   -.179E+00 -.259E+00 -.964E-01
   -.357E+01 -.325E+03 0.719E+03   0.792E+00 0.370E+03 -.716E+03   0.299E+01 -.454E+02 -.290E+01   -.179E+00 0.259E+00 -.964E-01
   -.230E+03 -.705E+02 0.977E+03   0.268E+03 0.801E+02 -.100E+04   -.393E+02 -.946E+01 0.272E+02   0.238E+00 -.174E+00 0.253E-01
   -.230E+03 0.705E+02 0.977E+03   0.268E+03 -.801E+02 -.100E+04   -.393E+02 0.946E+01 0.272E+02   0.238E+00 0.174E+00 0.253E-01
   0.239E+03 -.786E+02 0.955E+03   -.279E+03 0.919E+02 -.982E+03   0.401E+02 -.130E+02 0.267E+02   -.246E+00 -.113E+00 0.127E-01
   0.239E+03 0.786E+02 0.955E+03   -.279E+03 -.919E+02 -.982E+03   0.401E+02 0.130E+02 0.267E+02   -.246E+00 0.113E+00 0.127E-01
   0.410E+02 0.209E+03 0.100E+04   -.493E+02 -.241E+03 -.104E+04   0.811E+01 0.318E+02 0.356E+02   0.131E+00 0.172E+00 0.336E+00
   0.410E+02 -.209E+03 0.100E+04   -.493E+02 0.241E+03 -.104E+04   0.811E+01 -.318E+02 0.356E+02   0.131E+00 -.172E+00 0.336E+00
   -.225E+03 0.100E+03 0.661E+03   0.267E+03 -.104E+03 -.660E+03   -.405E+02 0.322E+01 0.942E-01   -.612E+00 -.116E+00 -.402E+00
   -.225E+03 -.100E+03 0.661E+03   0.267E+03 0.104E+03 -.660E+03   -.405E+02 -.322E+01 0.942E-01   -.612E+00 0.116E+00 -.402E+00
   0.111E+00 -.190E+03 0.285E+03   0.190E+01 0.214E+03 -.258E+03   -.197E+01 -.237E+02 -.276E+02   -.157E-01 -.125E+00 -.975E-01
   0.111E+00 0.190E+03 0.285E+03   0.190E+01 -.214E+03 -.258E+03   -.197E+01 0.237E+02 -.276E+02   -.157E-01 0.125E+00 -.975E-01
   0.159E+03 0.105E+03 0.306E+03   -.183E+03 -.111E+03 -.275E+03   0.236E+02 0.598E+01 -.309E+02   0.405E+00 -.607E-01 -.887E+00
   0.159E+03 -.105E+03 0.306E+03   -.183E+03 0.111E+03 -.275E+03   0.236E+02 -.598E+01 -.309E+02   0.405E+00 0.607E-01 -.887E+00
   0.112E+02 0.306E-11 -.858E+03   -.409E+02 0.406E-13 0.836E+03   0.288E+02 0.000E+00 0.225E+02   0.839E+00 0.135E-11 -.247E+00
   0.419E+02 -.242E-11 -.815E+03   -.144E+02 -.214E-13 0.832E+03   -.277E+02 0.000E+00 -.176E+02   -.451E-01 -.450E-12 -.206E+00
   -.391E+02 -.567E-12 -.842E+03   0.124E+02 -.211E-13 0.816E+03   0.263E+02 0.000E+00 0.256E+02   0.138E-01 -.163E-11 -.478E-01
   -.380E+02 0.670E+02 0.348E+03   0.196E+02 -.371E+02 -.354E+03   0.183E+02 -.296E+02 0.678E+01   0.908E-01 -.120E+00 -.377E+00
   -.380E+02 -.670E+02 0.348E+03   0.196E+02 0.371E+02 -.354E+03   0.183E+02 0.296E+02 0.678E+01   0.908E-01 0.120E+00 -.377E+00
   0.829E+01 0.123E+02 -.819E+03   0.122E+02 -.320E+02 0.799E+03   -.204E+02 0.197E+02 0.206E+02   -.604E-02 0.211E+00 -.612E-01
   0.829E+01 -.123E+02 -.819E+03   0.122E+02 0.320E+02 0.799E+03   -.204E+02 -.197E+02 0.206E+02   -.604E-02 -.211E+00 -.612E-01
   0.184E+02 -.177E+02 -.828E+03   -.728E+01 0.443E+02 0.816E+03   -.105E+02 -.278E+02 0.122E+02   -.505E+00 0.921E+00 -.175E+00
   0.184E+02 0.177E+02 -.828E+03   -.728E+01 -.443E+02 0.816E+03   -.105E+02 0.278E+02 0.122E+02   -.505E+00 -.921E+00 -.175E+00
   -.134E+02 0.728E+02 0.303E+03   0.841E+01 -.516E+02 -.275E+03   0.536E+01 -.210E+02 -.265E+02   -.300E+00 -.961E-01 -.573E+00
   -.134E+02 -.728E+02 0.303E+03   0.841E+01 0.516E+02 -.275E+03   0.536E+01 0.210E+02 -.265E+02   -.300E+00 0.961E-01 -.573E+00
   0.425E+02 0.949E-12 -.295E+03   -.186E+02 -.899E-13 0.265E+03   -.238E+02 0.000E+00 0.307E+02   -.105E-01 -.478E-12 -.481E+00
   0.187E+02 -.232E-12 0.516E+01   -.180E+02 0.185E-13 -.115E+02   -.793E+00 0.000E+00 0.657E+01   -.179E-01 0.127E-13 -.165E+00
   0.791E+02 0.850E-13 -.104E+03   -.863E+02 0.123E-13 0.106E+03   0.748E+01 0.000E+00 -.176E+01   -.905E-01 0.106E-12 -.141E+00
   0.433E+02 0.491E+02 0.333E+02   -.486E+02 -.524E+02 -.360E+02   0.528E+01 0.312E+01 0.267E+01   -.125E-01 0.249E-01 -.870E-01
   0.433E+02 -.491E+02 0.333E+02   -.486E+02 0.524E+02 -.360E+02   0.528E+01 -.312E+01 0.267E+01   -.125E-01 -.249E-01 -.870E-01
   -.388E+02 0.799E+02 -.500E+02   0.437E+02 -.855E+02 0.539E+02   -.491E+01 0.554E+01 -.385E+01   -.118E-01 0.201E-01 -.865E-01
   -.388E+02 -.799E+02 -.500E+02   0.437E+02 0.855E+02 0.539E+02   -.491E+01 -.554E+01 -.385E+01   -.118E-01 -.201E-01 -.865E-01
   -.478E+02 -.331E+02 -.525E+02   0.515E+02 0.345E+02 0.475E+02   -.375E+01 -.138E+01 0.499E+01   0.463E-02 0.349E-01 -.584E-01
   -.478E+02 0.331E+02 -.525E+02   0.515E+02 -.345E+02 0.475E+02   -.375E+01 0.138E+01 0.499E+01   0.463E-02 -.349E-01 -.584E-01
   0.315E+02 -.449E+02 -.115E+03   -.383E+02 0.492E+02 0.114E+03   0.658E+01 -.418E+01 0.123E+01   -.370E-02 0.359E-01 -.452E-01
   0.315E+02 0.449E+02 -.115E+03   -.383E+02 -.492E+02 0.114E+03   0.658E+01 0.418E+01 0.123E+01   -.370E-02 -.359E-01 -.452E-01
   -.626E+02 0.470E+02 -.887E+02   0.677E+02 -.517E+02 0.878E+02   -.524E+01 0.492E+01 0.977E+00   -.616E-02 0.292E-01 -.664E-01
   -.626E+02 -.470E+02 -.887E+02   0.677E+02 0.517E+02 0.878E+02   -.524E+01 -.492E+01 0.977E+00   -.616E-02 -.292E-01 -.664E-01
   0.342E+02 0.390E+02 -.124E+03   -.410E+02 -.432E+02 0.124E+03   0.673E+01 0.407E+01 -.408E+00   0.394E-01 0.414E-01 -.694E-01
   0.342E+02 -.390E+02 -.124E+03   -.410E+02 0.432E+02 0.124E+03   0.673E+01 -.407E+01 -.408E+00   0.394E-01 -.414E-01 -.694E-01
   -.314E+01 0.781E+02 0.643E+01   0.440E+01 -.855E+02 -.538E+01   -.126E+01 0.752E+01 -.935E+00   0.118E-02 0.211E-01 -.875E-01
   -.314E+01 -.781E+02 0.643E+01   0.440E+01 0.855E+02 -.538E+01   -.126E+01 -.752E+01 -.935E+00   0.118E-02 -.211E-01 -.875E-01
   -.357E+02 -.335E+02 -.501E+02   0.397E+02 0.374E+02 0.564E+02   -.400E+01 -.398E+01 -.615E+01   0.250E-02 0.278E-01 -.921E-01
   -.357E+02 0.335E+02 -.501E+02   0.397E+02 -.374E+02 0.564E+02   -.400E+01 0.398E+01 -.615E+01   0.250E-02 -.278E-01 -.921E-01
   0.344E+02 -.249E-12 -.543E+01   -.380E+02 0.515E-14 0.126E+02   0.360E+01 0.000E+00 -.718E+01   0.123E-01 -.957E-13 -.718E-01
   -.769E+02 0.326E-12 0.727E+02   0.850E+02 0.284E-13 -.712E+02   -.806E+01 0.000E+00 -.143E+01   0.975E-02 -.924E-13 -.624E-01
   -.242E+01 -.212E-13 -.226E+03   0.236E+01 0.571E-14 0.235E+03   -.232E-01 0.000E+00 -.840E+01   0.112E+00 0.174E-12 0.509E-01
   -.745E+02 0.273E-12 -.113E+03   0.815E+02 0.251E-14 0.111E+03   -.707E+01 0.000E+00 0.271E+01   0.622E-01 0.222E-12 -.441E-01
   0.261E+01 0.345E-13 -.155E+03   -.122E+01 -.101E-13 0.163E+03   -.153E+01 0.000E+00 -.812E+01   0.271E-02 -.317E-13 -.501E-01
   0.713E+01 -.132E-12 -.220E+03   -.867E+01 -.569E-14 0.228E+03   0.161E+01 0.000E+00 -.825E+01   0.178E-02 -.138E-12 0.531E-02
   0.951E+02 0.138E-12 -.113E+03   -.103E+03 -.719E-14 0.111E+03   0.798E+01 0.000E+00 0.157E+01   0.472E-02 -.194E-13 -.258E-01
   -.957E+02 0.131E-12 -.127E+03   0.105E+03 -.440E-14 0.125E+03   -.851E+01 0.000E+00 0.158E+01   -.165E-02 -.145E-12 -.121E-01
   -.687E+02 0.248E+02 -.863E+01   0.755E+02 -.260E+02 0.138E+02   -.667E+01 0.110E+01 -.513E+01   0.187E-01 -.194E-01 -.818E-01
   -.687E+02 -.248E+02 -.863E+01   0.755E+02 0.260E+02 0.138E+02   -.667E+01 -.110E+01 -.513E+01   0.187E-01 0.194E-01 -.818E-01
   0.345E+01 0.739E+02 0.118E+03   -.467E+01 -.807E+02 -.123E+03   0.127E+01 0.660E+01 0.432E+01   0.174E-01 -.199E-01 -.605E-01
   0.345E+01 -.739E+02 0.118E+03   -.467E+01 0.807E+02 -.123E+03   0.127E+01 -.660E+01 0.432E+01   0.174E-01 0.199E-01 -.605E-01
   0.623E+02 0.212E+02 -.196E+03   -.681E+02 -.237E+02 0.202E+03   0.592E+01 0.262E+01 -.529E+01   0.904E-02 0.433E-01 -.139E-02
   0.623E+02 -.212E+02 -.196E+03   -.681E+02 0.237E+02 0.202E+03   0.592E+01 -.262E+01 -.529E+01   0.904E-02 -.433E-01 -.139E-02
   -.622E+01 -.578E+02 -.149E+03   0.802E+01 0.651E+02 0.150E+03   -.183E+01 -.726E+01 -.102E+01   -.911E-03 0.268E-01 -.131E-01
   -.622E+01 0.578E+02 -.149E+03   0.802E+01 -.651E+02 0.150E+03   -.183E+01 0.726E+01 -.102E+01   -.911E-03 -.268E-01 -.131E-01
   0.733E+02 0.248E+02 -.172E+03   -.802E+02 -.272E+02 0.175E+03   0.706E+01 0.229E+01 -.331E+01   -.108E+00 0.766E-01 0.186E-01
   0.733E+02 -.248E+02 -.172E+03   -.802E+02 0.272E+02 0.175E+03   0.706E+01 -.229E+01 -.331E+01   -.108E+00 -.766E-01 0.186E-01
   -.450E+02 0.548E+02 -.160E+03   0.494E+02 -.598E+02 0.161E+03   -.449E+01 0.488E+01 -.154E+01   -.441E-01 0.124E+00 0.157E-01
   -.450E+02 -.548E+02 -.160E+03   0.494E+02 0.598E+02 0.161E+03   -.449E+01 -.488E+01 -.154E+01   -.441E-01 -.124E+00 0.157E-01
   -.337E+02 0.871E+02 0.836E+02   0.376E+02 -.944E+02 -.851E+02   -.385E+01 0.715E+01 0.154E+01   -.383E-01 -.989E-02 -.800E-01
   -.337E+02 -.871E+02 0.836E+02   0.376E+02 0.944E+02 -.851E+02   -.385E+01 -.715E+01 0.154E+01   -.383E-01 0.989E-02 -.800E-01
   0.150E+02 0.761E+01 0.110E+03   -.181E+02 -.704E+01 -.114E+03   0.317E+01 -.716E+00 0.436E+01   -.101E+00 -.220E-01 -.131E+00
   0.150E+02 -.761E+01 0.110E+03   -.181E+02 0.704E+01 -.114E+03   0.317E+01 0.716E+00 0.436E+01   -.101E+00 0.220E-01 -.131E+00
   0.205E+02 -.149E-12 -.215E+02   -.231E+02 -.324E-13 0.260E+02   0.240E+01 0.000E+00 -.389E+01   -.700E-02 -.101E-12 -.876E-01
   0.747E+02 0.144E-12 -.376E+02   -.822E+02 -.227E-13 0.363E+02   0.772E+01 0.000E+00 0.142E+01   0.634E-03 -.409E-13 -.766E-01
 -----------------------------------------------------------------------------------------------
   0.328E+02 0.726E-10 -.279E+03   0.441E-12 -.128E-12 0.639E-13   -.338E+02 0.000E+00 0.315E+03   0.106E+01 0.757E-11 -.370E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39529      8.02780      1.26316         0.033375      0.000000     -0.097963
      4.92563      8.02780      5.59591         0.094720      0.000000      0.038231
      5.33452     12.95767      4.24644        -0.018583     -0.026342      0.074136
      5.33452      3.09793      4.24644        -0.018583      0.026342      0.074136
      0.61371      0.00000      5.35085        -0.062470      0.000000      0.044865
      3.24789      0.00000      1.19126        -0.007880      0.000000     -0.230061
      2.71107      5.39219      1.75624        -0.051017     -0.110186     -0.094504
      2.71107     10.66341      1.75624        -0.051017      0.110186     -0.094504
      9.13333     11.76418      3.13657        -0.006449      0.112142      0.040467
      9.13333      4.29142      3.13657        -0.006449     -0.112142      0.040467
      1.07067     11.72127      8.61500        -0.111917     -0.081287     -0.015836
      1.07067      4.33433      8.61500        -0.111917      0.081287     -0.015836
      8.05424      0.00000      8.94448         0.232552      0.000000      0.024064
      3.13387      8.02780      9.14597         0.027311      0.000000      0.089425
      5.94880     12.36435      8.26029        -0.067639     -0.068578      0.049325
      5.94880      3.69125      8.26029        -0.067639      0.068578      0.049325
      8.51971     13.36784      7.13196        -0.419139     -0.116588      0.651270
      8.51971      2.68776      7.13196        -0.419139      0.116588      0.651270
      3.67075     10.83580      7.45727        -0.143247      0.202187      0.316080
      3.67075      5.21980      7.45727        -0.143247     -0.202187      0.316080
      9.21882      5.25402      0.59450         0.042700     -0.023726     -0.424689
      9.21882     10.80158      0.59450         0.042700      0.023726     -0.424689
      4.80023      2.96243      0.83859        -0.173576     -0.015374      0.113486
      4.80023     13.09317      0.83859        -0.173576      0.015374      0.113486
      1.89808      8.02780      5.23861        -0.134823      0.000000     -0.113485
      7.96675      8.02780      8.81929         0.183219      0.000000      0.071395
      2.86229     14.10152      6.30765         0.003317     -0.039682      0.056209
      2.86229      1.95408      6.30765         0.003317      0.039682      0.056209
      6.75828      0.00000      4.42894         0.231481      0.000000     -0.379643
      0.32884      0.00000      2.47506        -0.074894      0.000000     -0.171572
      5.66060      6.18391      3.40381        -0.060524     -0.107069     -0.058228
      5.66060      9.87169      3.40381        -0.060524      0.107069     -0.058228
      4.02715     11.90948      8.47530         0.001985     -0.169839     -0.093635
      4.02715      4.14612      8.47530         0.001985      0.169839     -0.093635
      8.85583     12.11612      7.92398         0.182513      0.225401     -0.052034
      8.85583      3.93948      7.92398         0.182513     -0.225401     -0.052034
      7.02192     13.41925      7.04824        -0.123031     -0.014056     -0.039064
      7.02192      2.63635      7.04824        -0.123031      0.014056     -0.039064
      8.90103     14.54675      8.04480        -0.028897      0.107338      0.050754
      8.90103      1.50885      8.04480        -0.028897     -0.107338      0.050754
      4.00142      9.52192      8.10673         0.019544     -0.315288      0.012015
      4.00142      6.53368      8.10673         0.019544      0.315288      0.012015
      2.19353     10.89388      7.25572        -0.059253      0.025744     -0.024614
      2.19353      5.16172      7.25572        -0.059253     -0.025744     -0.024614
      9.18743     13.46045      5.87864         0.208845      0.092825     -0.295746
      9.18743      2.59515      5.87864         0.208845     -0.092825     -0.295746
      4.45319     10.99823      6.24983         0.053450      0.064750     -0.075739
      4.45319      5.05737      6.24983         0.053450     -0.064750     -0.075739
      1.39538      8.02780      8.12454        -0.077285      0.000000     -0.012181
      7.93078     11.04187      4.82798         0.093617     -0.007682     -0.052233
      7.93078      5.01373      4.82798         0.093617      0.007682     -0.052233
      1.68364     13.59730      8.98447         0.203721     -0.029401      0.091312
      1.68364      2.45830      8.98447         0.203721      0.029401      0.091312
      6.48659     10.55989      8.83578        -0.021662     -0.204043      0.103017
      6.48659      5.49571      8.83578        -0.021662      0.204043      0.103017
      1.12985     10.88637      4.45373         0.017294     -0.122545     -0.021652
      1.12985      5.16923      4.45373         0.017294      0.122545     -0.021652
      3.17148      8.02780      2.21462        -0.046823      0.000000      0.155574
      4.54981      4.31198      0.29681        -0.068272      0.160146     -0.101817
      4.54981     11.74362      0.29681        -0.068272     -0.160146     -0.101817
      9.14338      3.79544      0.94278         0.031792      0.219240      0.125814
      9.14338     12.26016      0.94278         0.031792     -0.219240      0.125814
      0.86510      5.54983     -0.13751        -0.311583     -0.006204      0.274170
      0.86510     10.50577     -0.13751        -0.311583      0.006204      0.274170
      8.03056      5.72307     -0.12671         0.166550      0.117909      0.213870
      8.03056     10.33253     -0.12671         0.166550     -0.117909      0.213870
      4.48681      1.92802     -0.16351        -0.118117     -0.131958     -0.028587
      4.48681     14.12758     -0.16351        -0.118117      0.131958     -0.028587
      6.24460      2.86255      1.20196         0.060512     -0.086317     -0.030092
      6.24460     13.19305      1.20196         0.060512      0.086317     -0.030092
      9.27212      5.93177      2.00661         0.059086      0.052743     -0.028171
      9.27212     10.12383      2.00661         0.059086     -0.052743     -0.028171
      3.95652      2.73931      2.09465         0.101013     -0.038116     -0.143067
      3.95652     13.31629      2.09465         0.101013      0.038116     -0.143067
      5.05098      8.02780     10.16252         0.003485      0.000000      0.127761
      6.51567      0.00000     10.11412        -0.216124      0.000000     -0.440739
     -0.16078      0.00000     10.49599        -0.393163      0.000000      0.106977
      1.04507      2.92823      3.11654         0.035431      0.058081      0.090461
      1.04507     13.12737      3.11654         0.035431     -0.058081      0.090461
      5.97583     13.25334     10.09605         0.102883      0.226374     -0.109768
      5.97583      2.80226     10.09605         0.102883     -0.226374     -0.109768
      0.85800     10.65069     10.31438         0.139313     -0.177268      0.090760
      0.85800      5.40491     10.31438         0.139313      0.177268      0.090760
      7.75660      2.78374      3.12849         0.168354      0.065211      0.217212
      7.75660     13.27186      3.12849         0.168354     -0.065211      0.217212
      5.19203      0.00000      6.89492         0.079919      0.000000      0.177402
      1.50150      8.02780      7.11158        -0.101000      0.000000      0.121281
      0.42835      8.02780      8.34007         0.258277      0.000000      0.034617
      7.13816     10.54683      4.42909         0.006212     -0.073851     -0.128457
      7.13816      5.50877      4.42909         0.006212      0.073851     -0.128457
      8.48472     10.37735      5.27037         0.030830     -0.047860     -0.042375
      8.48472      5.67825      5.27037         0.030830      0.047860     -0.042375
      2.26108     13.82274      8.16212        -0.018315      0.008920     -0.110616
      2.26108      2.23286      8.16212        -0.018315     -0.008920     -0.110616
      0.86287     14.11727      8.81765        -0.183958      0.171286     -0.158592
      0.86287      1.93833      8.81765        -0.183958     -0.171286     -0.158592
      7.19708      9.86502      8.69954        -0.184799      0.298821     -0.009075
      7.19708      6.19058      8.69954        -0.184799     -0.298821     -0.009075
      5.64633     10.03909      8.88065         0.071654     -0.113997     -0.035197
      5.64633      6.01651      8.88065         0.071654      0.113997     -0.035197
      1.30344      9.92069      4.59705        -0.006805      0.077905      0.006140
      1.30344      6.13491      4.59705        -0.006805     -0.077905      0.006140
      1.60145     11.33721      5.17783        -0.074790     -0.003823      0.027005
      1.60145      4.71839      5.17783        -0.074790      0.003823      0.027005
      2.75841      8.02780      3.10352        -0.011743      0.000000     -0.052232
      4.13054      8.02780      2.41198         0.047923      0.000000      0.030231
      5.07905      8.02780     11.13459         0.014708      0.000000      0.056239
      5.98700      8.02780      9.82347        -0.005070      0.000000      0.072044
      5.35413      0.00000      7.84974        -0.110564      0.000000      0.021677
     -0.32272      0.00000     11.45778         0.048894      0.000000     -0.208083
      5.56545      0.00000      9.90869         0.067728      0.000000      0.015662
      0.79384      0.00000     10.34057         0.320387      0.000000      0.072745
      1.80383      2.78525      3.70299         0.105442     -0.069149     -0.047911
      1.80383     13.27035      3.70299         0.105442      0.069149     -0.047911
      0.90432      2.09976      2.60294         0.042045     -0.203679     -0.059627
      0.90432     13.95584      2.60294         0.042045      0.203679     -0.059627
      5.28111     12.97130     10.71977         0.122389      0.142164     -0.095168
      5.28111      3.08430     10.71977         0.122389     -0.142164     -0.095168
      6.19278     14.21597     10.24211        -0.004933      0.015576      0.150135
      6.19278      1.83963     10.24211        -0.004933     -0.015576      0.150135
      0.00834     10.36466     10.71280         0.084622      0.027216     -0.148904
      0.00834      5.69094     10.71280         0.084622     -0.027216     -0.148904
      1.51919      9.91050     10.53918        -0.142109      0.042939     -0.119237
      1.51919      6.14510     10.53918        -0.142109     -0.042939     -0.119237
      8.21092      1.94149      2.93935         0.053189     -0.114619     -0.010393
      8.21092     14.11411      2.93935         0.053189      0.114619     -0.010393
      7.13333      2.89722      2.29739        -0.005580     -0.141028     -0.126444
      7.13333     13.15838      2.29739        -0.005580      0.141028     -0.126444
      6.06961      0.00000      5.54138        -0.176890      0.000000      0.474042
      4.21118      0.00000      6.74871         0.166537      0.000000      0.027397
 -----------------------------------------------------------------------------------
    total drift:                               -0.010623      0.000000     -0.003285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.1240636834 eV

  energy  without entropy=     -665.0477286153  energy(sigma->0) =     -665.08589615
 
 d Force = 0.9449232E-02[ 0.319E-02, 0.157E-01]  d Energy = 0.9767559E-02-0.318E-03
 d Force = 0.1103814E+03[ 0.110E+03, 0.110E+03]  d Ewald  = 0.1103814E+03-0.334E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2006073E-01  (-0.7699729E+01)
 number of electron     559.9999999 magnetization 
 augmentation part       34.5353740 magnetization 

  free energy =  -0.656610233514E+03  energy without entropy=  -0.656542988716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1058843E+01  (-0.1677529E+01)
 number of electron     560.0000000 magnetization 
 augmentation part       34.4884320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3435
  0.3435

  free energy =  -0.657669076168E+03  energy without entropy=  -0.657613082053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3209715E+00  (-0.5518546E+00)
 number of electron     559.9999999 magnetization 
 augmentation part       34.8976530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3105
  0.3105  0.3105

  free energy =  -0.657348104705E+03  energy without entropy=  -0.657348104500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.5397424E+00  (-0.8807801E-01)
 number of electron     560.0000000 magnetization 
 augmentation part       34.5995742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4932
  0.6462  0.6462  0.1872

  free energy =  -0.656808362262E+03  energy without entropy=  -0.656748254187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2064086E+00  (-0.4563422E+00)
 number of electron     559.9999998 magnetization 
 augmentation part       34.4394345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5289
  1.1259  0.4016  0.4016  0.1864

  free energy =  -0.657014770877E+03  energy without entropy=  -0.656961600815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2465768E+00  (-0.1784710E+00)
 number of electron     559.9999999 magnetization 
 augmentation part       34.6684973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6948
  1.6444  0.8870  0.3776  0.3776  0.1873

  free energy =  -0.656768194077E+03  energy without entropy=  -0.656715266343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1171383E-01  (-0.5335560E-01)
 number of electron     559.9999999 magnetization 
 augmentation part       34.4733442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7132
  1.9170  0.8745  0.4235  0.4235  0.4528  0.1881

  free energy =  -0.656756480247E+03  energy without entropy=  -0.656680883139E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1571723E-01  (-0.1009781E-01)
 number of electron     559.9999999 magnetization 
 augmentation part       34.5684485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7448
  2.0889  0.8321  0.8321  0.4117  0.4117  0.1883  0.4488

  free energy =  -0.656740763012E+03  energy without entropy=  -0.656668903416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.9002187E-03  (-0.9399373E-03)
 number of electron     559.9999999 magnetization 
 augmentation part       34.5684485 magnetization 

  free energy =  -0.656739862794E+03  energy without entropy=  -0.656664191794E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4448       2 -39.2069       3 -38.5493       4 -38.5493       5 -39.0849
       6 -37.6649       7 -37.3027       8 -37.3027       9 -42.0650      10 -42.0650
      11 -44.9964      12 -44.9964      13 -45.2942      14 -44.4804      15 -44.9911
      16 -44.9911      17-100.1620      18-100.1620      19-100.0525      20-100.0525
      21 -96.2186      22 -96.2186      23 -96.2094      24 -96.2094      25 -97.6168
      26 -98.6993      27 -97.1916      28 -97.1916      29 -98.4515      30 -96.2617
      31 -96.1278      32 -96.1278      33 -79.7299      34 -79.7299      35 -79.9264
      36 -79.9264      37 -79.9480      38 -79.9480      39 -80.1451      40 -80.1451
      41 -79.7850      42 -79.7850      43 -79.9079      44 -79.9079      45 -79.2239
      46 -79.2239      47 -79.2836      48 -79.2836      49 -79.7199      50 -78.5500
      51 -78.5500      52 -80.2899      53 -80.2899      54 -80.4981      55 -80.4981
      56 -78.8050      57 -78.8050      58 -77.6843      59 -75.8900      60 -75.8900
      61 -76.0786      62 -76.0786      63 -75.9328      64 -75.9328      65 -75.8864
      66 -75.8864      67 -75.8426      68 -75.8426      69 -76.2298      70 -76.2298
      71 -76.1820      72 -76.1820      73 -76.0375      74 -76.0375      75 -80.7981
      76 -79.7559      77 -82.1809      78 -78.5411      79 -78.5411      80 -81.4349
      81 -81.4349      82 -81.3525      83 -81.3525      84 -77.5798      85 -77.5798
      86 -79.6797      87 -42.5429      88 -43.2869      89 -41.3036      90 -41.3036
      91 -42.7165      92 -42.7165      93 -42.7659      94 -42.7659      95 -43.9570
      96 -43.9570      97 -43.6586      98 -43.6586      99 -43.9769     100 -43.9769
     101 -42.1557     102 -42.1557     103 -42.7406     104 -42.7406     105 -41.7152
     106 -41.4483     107 -44.6387     108 -44.0971     109 -44.1712     110 -45.9411
     111 -44.5405     112 -45.8507     113 -42.5581     114 -42.5581     115 -41.7777
     116 -41.7777     117 -45.3272     118 -45.3272     119 -44.5327     120 -44.5327
     121 -45.0095     122 -45.0095     123 -44.0799     124 -44.0799     125 -41.5900
     126 -41.5900     127 -39.9884     128 -39.9884     129 -41.7171     130 -42.8342
 
 
 
 E-fermi :  -2.1132     XC(G=0):  -4.2160     alpha+bet : -3.1975

 Fermi energy:        -2.1131660664

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9381      2.00000
      2     -31.8157      2.00000
      3     -31.2782      2.00000
      4     -31.2782      2.00000
      5     -30.3828      2.00000
      6     -30.1543      2.00000
      7     -30.0444      2.00000
      8     -30.0433      2.00000
      9     -28.5479      2.00000
     10     -28.5422      2.00000
     11     -28.5271      2.00000
     12     -28.5222      2.00000
     13     -26.7935      2.00000
     14     -26.0343      2.00000
     15     -26.0137      2.00000
     16     -25.7795      2.00000
     17     -25.7783      2.00000
     18     -25.4197      2.00000
     19     -25.1380      2.00000
     20     -25.1091      2.00000
     21     -24.9400      2.00000
     22     -24.9357      2.00000
     23     -24.7441      2.00000
     24     -24.7424      2.00000
     25     -24.6564      2.00000
     26     -24.6542      2.00000
     27     -24.5175      2.00000
     28     -24.5118      2.00000
     29     -24.4752      2.00000
     30     -24.4718      2.00000
     31     -24.3704      2.00000
     32     -24.3494      2.00000
     33     -24.3372      2.00000
     34     -24.3079      2.00000
     35     -24.2862      2.00000
     36     -24.2862      2.00000
     37     -24.2125      2.00000
     38     -24.1761      2.00000
     39     -24.1551      2.00000
     40     -24.1532      2.00000
     41     -23.7250      2.00000
     42     -23.5226      2.00000
     43     -23.5187      2.00000
     44     -23.1782      2.00000
     45     -23.1761      2.00000
     46     -23.1271      2.00000
     47     -23.1260      2.00000
     48     -22.4526      2.00000
     49     -22.2732      2.00000
     50     -22.2716      2.00000
     51     -20.7015      2.00000
     52     -20.7014      2.00000
     53     -20.6194      2.00000
     54     -20.6163      2.00000
     55     -20.5355      2.00000
     56     -20.5338      2.00000
     57     -20.4068      2.00000
     58     -20.4025      2.00000
     59     -20.3736      2.00000
     60     -20.3700      2.00000
     61     -20.2545      2.00000
     62     -20.2531      2.00000
     63     -18.5886      2.00000
     64     -18.3182      2.00000
     65     -17.3086      2.00000
     66     -16.8203      2.00000
     67     -16.7490      2.00000
     68     -15.9871      2.00000
     69     -15.9845      2.00000
     70     -15.8710      2.00000
     71     -15.4907      2.00000
     72     -15.3479      2.00000
     73     -15.3195      2.00000
     74     -15.2859      2.00000
     75     -15.2697      2.00000
     76     -15.1420      2.00000
     77     -14.8277      2.00000
     78     -14.8161      2.00000
     79     -14.7979      2.00000
     80     -14.7841      2.00000
     81     -14.7789      2.00000
     82     -14.7703      2.00000
     83     -14.7525      2.00000
     84     -14.5290      2.00000
     85     -14.4187      2.00000
     86     -14.3245      2.00000
     87     -14.2089      2.00000
     88     -14.0108      2.00000
     89     -13.9570      2.00000
     90     -13.9107      2.00000
     91     -13.8502      2.00000
     92     -13.8322      2.00000
     93     -13.6952      2.00000
     94     -13.6569      2.00000
     95     -13.6097      2.00000
     96     -13.6038      2.00000
     97     -13.5988      2.00000
     98     -13.5831      2.00000
     99     -13.5744      2.00000
    100     -13.5734      2.00000
    101     -13.5634      2.00000
    102     -13.5370      2.00000
    103     -13.5234      2.00000
    104     -13.3714      2.00000
    105     -13.0471      2.00000
    106     -12.9093      2.00000
    107     -12.6048      2.00000
    108     -12.5613      2.00000
    109     -12.4681      2.00000
    110     -12.3598      2.00000
    111     -12.2777      2.00000
    112     -12.1479      2.00000
    113     -12.1223      2.00000
    114     -12.0429      2.00000
    115     -12.0350      2.00000
    116     -11.8188      2.00000
    117     -11.7873      2.00000
    118     -11.7817      2.00000
    119     -11.7041      2.00000
    120     -11.5272      2.00000
    121     -11.4174      2.00000
    122     -11.1556      2.00000
    123     -11.1488      2.00000
    124     -11.1217      2.00000
    125     -11.1214      2.00000
    126     -11.0504      2.00000
    127     -11.0464      2.00000
    128     -11.0245      2.00000
    129     -11.0186      2.00000
    130     -10.9863      2.00000
    131     -10.9672      2.00000
    132     -10.9546      2.00000
    133     -10.8744      2.00000
    134     -10.8564      2.00000
    135     -10.7728      2.00000
    136     -10.7674      2.00000
    137     -10.4327      2.00000
    138     -10.3089      2.00000
    139     -10.2645      2.00000
    140     -10.1673      2.00000
    141     -10.1545      2.00000
    142     -10.0997      2.00000
    143     -10.0904      2.00000
    144      -9.8840      2.00000
    145      -9.8509      2.00000
    146      -9.6674      2.00000
    147      -9.4763      2.00000
    148      -9.4735      2.00000
    149      -9.1727      2.00000
    150      -9.1718      2.00000
    151      -8.9729      2.00000
    152      -8.9154      2.00000
    153      -8.8845      2.00000
    154      -8.8499      2.00000
    155      -8.7645      2.00000
    156      -8.7085      2.00000
    157      -8.6547      2.00000
    158      -8.5903      2.00000
    159      -8.4947      2.00000
    160      -8.4819      2.00000
    161      -8.4690      2.00000
    162      -8.3738      2.00000
    163      -8.3670      2.00000
    164      -8.3653      2.00000
    165      -8.3434      2.00000
    166      -8.3063      2.00000
    167      -8.2719      2.00000
    168      -8.1655      2.00000
    169      -8.1434      2.00000
    170      -8.1329      2.00000
    171      -8.1153      2.00000
    172      -8.0700      2.00000
    173      -8.0568      2.00000
    174      -8.0518      2.00000
    175      -8.0062      2.00000
    176      -7.9780      2.00000
    177      -7.9401      2.00000
    178      -7.9381      2.00000
    179      -7.8415      2.00000
    180      -7.6737      2.00000
    181      -7.6487      2.00000
    182      -7.6176      2.00000
    183      -7.6079      2.00000
    184      -7.6040      2.00000
    185      -7.5699      2.00000
    186      -7.5463      2.00000
    187      -7.5219      2.00000
    188      -7.4680      2.00000
    189      -7.4510      2.00000
    190      -7.4204      2.00000
    191      -7.4154      2.00000
    192      -7.3866      2.00000
    193      -7.3783      2.00000
    194      -7.3265      2.00000
    195      -7.2983      2.00000
    196      -7.2925      2.00000
    197      -7.2689      2.00000
    198      -7.2655      2.00000
    199      -7.2033      2.00000
    200      -6.7882      2.00000
    201      -6.7133      2.00000
    202      -6.6890      2.00000
    203      -6.6667      2.00000
    204      -6.5671      2.00000
    205      -6.5608      2.00000
    206      -6.5200      2.00000
    207      -6.4863      2.00000
    208      -6.4250      2.00000
    209      -6.4229      2.00000
    210      -6.3076      2.00000
    211      -6.2386      2.00000
    212      -6.1863      2.00000
    213      -6.1816      2.00000
    214      -6.1565      2.00000
    215      -6.1262      2.00000
    216      -6.1229      2.00000
    217      -6.0411      2.00000
    218      -6.0348      2.00000
    219      -6.0184      2.00000
    220      -6.0022      2.00000
    221      -5.9158      2.00000
    222      -5.8273      2.00000
    223      -5.7029      2.00000
    224      -5.6161      2.00000
    225      -5.5857      2.00000
    226      -5.5159      2.00000
    227      -5.4679      2.00000
    228      -5.4271      2.00000
    229      -5.3476      2.00000
    230      -5.2867      2.00000
    231      -5.2597      2.00000
    232      -5.2310      2.00000
    233      -5.1921      2.00000
    234      -5.1188      2.00000
    235      -5.1185      2.00000
    236      -4.8532      2.00000
    237      -4.8170      2.00000
    238      -4.7822      2.00000
    239      -4.7329      2.00000
    240      -4.7198      2.00000
    241      -4.6312      2.00000
    242      -4.5653      2.00000
    243      -4.5510      2.00000
    244      -4.5305      2.00000
    245      -4.5221      2.00000
    246      -4.4992      2.00000
    247      -4.4821      2.00000
    248      -4.3950      2.00000
    249      -4.3208      2.00000
    250      -4.3004      2.00000
    251      -4.2392      2.00000
    252      -4.2358      2.00000
    253      -4.1463      2.00000
    254      -4.1239      2.00000
    255      -4.1126      2.00000
    256      -4.0896      2.00000
    257      -4.0758      2.00000
    258      -4.0612      2.00000
    259      -4.0474      2.00000
    260      -4.0179      2.00000
    261      -3.9640      2.00000
    262      -3.9465      2.00000
    263      -3.9056      2.00000
    264      -3.8770      2.00000
    265      -3.8648      2.00000
    266      -3.8018      2.00000
    267      -3.7425      2.00000
    268      -3.5836      2.00000
    269      -2.6396      2.00000
    270      -2.6125      2.00000
    271      -2.4066      2.00000
    272      -2.4042      2.00000
    273      -2.3683      2.00000
    274      -2.3595      2.00000
    275      -2.2855      2.00000
    276      -2.2580      1.99996
    277      -2.2120      1.99483
    278      -2.1906      1.97149
    279      -2.1735      1.91196
    280      -2.1296      1.35844
    281      -2.1137      1.01122
    282      -1.5513      0.00000
    283      -0.8224      0.00000
    284      -0.4616      0.00000
    285      -0.0920      0.00000
    286       0.1046      0.00000
    287       0.1569      0.00000
    288       0.3642      0.00000
    289       0.5733      0.00000
    290       0.6332      0.00000
    291       0.8995      0.00000
    292       0.9568      0.00000
    293       0.9877      0.00000
    294       1.4115      0.00000
    295       1.4546      0.00000
    296       1.5562      0.00000
    297       1.7685      0.00000
    298       1.8208      0.00000
    299       1.8292      0.00000
    300       1.9265      0.00000
    301       1.9387      0.00000
    302       1.9440      0.00000
    303       2.0465      0.00000
    304       2.0684      0.00000
    305       2.1904      0.00000
    306       2.2950      0.00000
    307       2.3243      0.00000
    308       2.3683      0.00000
    309       2.4059      0.00000
    310       2.4516      0.00000
    311       2.4993      0.00000
    312       2.5118      0.00000
    313       2.6249      0.00000
    314       2.7091      0.00000
    315       2.7615      0.00000
    316       2.8066      0.00000
    317       2.8532      0.00000
    318       2.8997      0.00000
    319       2.9120      0.00000
    320       2.9219      0.00000
    321       2.9936      0.00000
    322       3.0330      0.00000
    323       3.0554      0.00000
    324       3.1113      0.00000
    325       3.1157      0.00000
    326       3.1776      0.00000
    327       3.2039      0.00000
    328       3.2315      0.00000
    329       3.2642      0.00000
    330       3.3042      0.00000
    331       3.3197      0.00000
    332       3.3406      0.00000
    333       3.4044      0.00000
    334       3.4271      0.00000
    335       3.5435      0.00000
    336       3.5729      0.00000
    337       3.5983      0.00000
    338       3.6321      0.00000
    339       3.6608      0.00000
    340       3.6709      0.00000
    341       3.7550      0.00000
    342       3.7989      0.00000
    343       3.8258      0.00000
    344       3.8702      0.00000
    345       3.8990      0.00000
    346       3.9006      0.00000
    347       3.9575      0.00000
    348       4.0118      0.00000
    349       4.0493      0.00000
    350       4.0531      0.00000
    351       4.0750      0.00000
    352       4.1578      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9381      2.00000
      2     -31.8157      2.00000
      3     -31.2782      2.00000
      4     -31.2782      2.00000
      5     -30.3828      2.00000
      6     -30.1543      2.00000
      7     -30.0444      2.00000
      8     -30.0433      2.00000
      9     -28.5457      2.00000
     10     -28.5399      2.00000
     11     -28.5293      2.00000
     12     -28.5246      2.00000
     13     -26.7935      2.00000
     14     -26.0343      2.00000
     15     -26.0137      2.00000
     16     -25.7796      2.00000
     17     -25.7783      2.00000
     18     -25.4197      2.00000
     19     -25.1380      2.00000
     20     -25.1092      2.00000
     21     -24.9407      2.00000
     22     -24.9362      2.00000
     23     -24.7444      2.00000
     24     -24.7427      2.00000
     25     -24.6560      2.00000
     26     -24.6538      2.00000
     27     -24.5149      2.00000
     28     -24.5094      2.00000
     29     -24.4745      2.00000
     30     -24.4718      2.00000
     31     -24.3720      2.00000
     32     -24.3481      2.00000
     33     -24.3388      2.00000
     34     -24.3064      2.00000
     35     -24.2898      2.00000
     36     -24.2836      2.00000
     37     -24.2151      2.00000
     38     -24.1775      2.00000
     39     -24.1540      2.00000
     40     -24.1533      2.00000
     41     -23.7250      2.00000
     42     -23.5227      2.00000
     43     -23.5188      2.00000
     44     -23.1784      2.00000
     45     -23.1763      2.00000
     46     -23.1274      2.00000
     47     -23.1263      2.00000
     48     -22.4526      2.00000
     49     -22.2724      2.00000
     50     -22.2708      2.00000
     51     -20.7015      2.00000
     52     -20.7014      2.00000
     53     -20.6195      2.00000
     54     -20.6165      2.00000
     55     -20.5358      2.00000
     56     -20.5341      2.00000
     57     -20.4068      2.00000
     58     -20.4025      2.00000
     59     -20.3736      2.00000
     60     -20.3699      2.00000
     61     -20.2544      2.00000
     62     -20.2531      2.00000
     63     -18.5886      2.00000
     64     -18.3182      2.00000
     65     -17.3087      2.00000
     66     -16.8204      2.00000
     67     -16.7487      2.00000
     68     -15.9866      2.00000
     69     -15.9847      2.00000
     70     -15.8709      2.00000
     71     -15.4905      2.00000
     72     -15.3474      2.00000
     73     -15.3208      2.00000
     74     -15.2858      2.00000
     75     -15.2696      2.00000
     76     -15.1429      2.00000
     77     -14.8226      2.00000
     78     -14.8145      2.00000
     79     -14.8019      2.00000
     80     -14.7842      2.00000
     81     -14.7781      2.00000
     82     -14.7703      2.00000
     83     -14.7527      2.00000
     84     -14.5276      2.00000
     85     -14.4165      2.00000
     86     -14.3275      2.00000
     87     -14.2062      2.00000
     88     -14.0185      2.00000
     89     -13.9570      2.00000
     90     -13.9120      2.00000
     91     -13.8505      2.00000
     92     -13.8322      2.00000
     93     -13.6953      2.00000
     94     -13.6588      2.00000
     95     -13.6105      2.00000
     96     -13.6035      2.00000
     97     -13.5910      2.00000
     98     -13.5859      2.00000
     99     -13.5811      2.00000
    100     -13.5766      2.00000
    101     -13.5619      2.00000
    102     -13.5375      2.00000
    103     -13.5233      2.00000
    104     -13.3742      2.00000
    105     -13.0347      2.00000
    106     -12.8710      2.00000
    107     -12.5974      2.00000
    108     -12.5750      2.00000
    109     -12.4928      2.00000
    110     -12.3542      2.00000
    111     -12.3325      2.00000
    112     -12.1587      2.00000
    113     -12.1303      2.00000
    114     -12.0012      2.00000
    115     -11.9545      2.00000
    116     -11.8399      2.00000
    117     -11.8352      2.00000
    118     -11.7928      2.00000
    119     -11.6965      2.00000
    120     -11.5249      2.00000
    121     -11.4169      2.00000
    122     -11.1640      2.00000
    123     -11.1400      2.00000
    124     -11.1248      2.00000
    125     -11.1105      2.00000
    126     -11.0431      2.00000
    127     -11.0346      2.00000
    128     -11.0251      2.00000
    129     -11.0014      2.00000
    130     -10.9944      2.00000
    131     -10.9612      2.00000
    132     -10.9277      2.00000
    133     -10.8787      2.00000
    134     -10.8787      2.00000
    135     -10.8039      2.00000
    136     -10.7934      2.00000
    137     -10.4341      2.00000
    138     -10.3169      2.00000
    139     -10.2659      2.00000
    140     -10.1710      2.00000
    141     -10.1550      2.00000
    142     -10.1011      2.00000
    143     -10.0921      2.00000
    144      -9.8867      2.00000
    145      -9.8548      2.00000
    146      -9.6341      2.00000
    147      -9.4803      2.00000
    148      -9.4707      2.00000
    149      -9.1041      2.00000
    150      -9.0879      2.00000
    151      -8.9752      2.00000
    152      -8.9234      2.00000
    153      -8.8879      2.00000
    154      -8.8782      2.00000
    155      -8.8355      2.00000
    156      -8.7457      2.00000
    157      -8.6717      2.00000
    158      -8.6140      2.00000
    159      -8.5329      2.00000
    160      -8.4898      2.00000
    161      -8.4681      2.00000
    162      -8.3635      2.00000
    163      -8.3308      2.00000
    164      -8.3134      2.00000
    165      -8.3101      2.00000
    166      -8.2852      2.00000
    167      -8.2510      2.00000
    168      -8.1702      2.00000
    169      -8.1479      2.00000
    170      -8.1410      2.00000
    171      -8.1379      2.00000
    172      -8.1049      2.00000
    173      -8.0733      2.00000
    174      -8.0657      2.00000
    175      -7.9871      2.00000
    176      -7.9529      2.00000
    177      -7.9416      2.00000
    178      -7.9302      2.00000
    179      -7.8244      2.00000
    180      -7.6866      2.00000
    181      -7.6538      2.00000
    182      -7.6171      2.00000
    183      -7.6154      2.00000
    184      -7.5797      2.00000
    185      -7.5631      2.00000
    186      -7.5206      2.00000
    187      -7.4939      2.00000
    188      -7.4926      2.00000
    189      -7.4598      2.00000
    190      -7.4453      2.00000
    191      -7.4367      2.00000
    192      -7.3776      2.00000
    193      -7.3771      2.00000
    194      -7.3273      2.00000
    195      -7.2995      2.00000
    196      -7.2941      2.00000
    197      -7.2660      2.00000
    198      -7.2627      2.00000
    199      -7.2025      2.00000
    200      -6.7820      2.00000
    201      -6.7202      2.00000
    202      -6.6944      2.00000
    203      -6.6537      2.00000
    204      -6.5775      2.00000
    205      -6.5750      2.00000
    206      -6.5637      2.00000
    207      -6.4698      2.00000
    208      -6.4330      2.00000
    209      -6.4103      2.00000
    210      -6.3250      2.00000
    211      -6.2408      2.00000
    212      -6.2015      2.00000
    213      -6.1874      2.00000
    214      -6.1656      2.00000
    215      -6.1309      2.00000
    216      -6.1142      2.00000
    217      -6.0276      2.00000
    218      -6.0203      2.00000
    219      -5.9999      2.00000
    220      -5.9947      2.00000
    221      -5.9182      2.00000
    222      -5.8248      2.00000
    223      -5.7003      2.00000
    224      -5.6293      2.00000
    225      -5.5815      2.00000
    226      -5.4803      2.00000
    227      -5.4382      2.00000
    228      -5.4258      2.00000
    229      -5.3564      2.00000
    230      -5.2910      2.00000
    231      -5.2592      2.00000
    232      -5.2276      2.00000
    233      -5.1814      2.00000
    234      -5.1170      2.00000
    235      -5.1137      2.00000
    236      -4.8995      2.00000
    237      -4.8020      2.00000
    238      -4.7944      2.00000
    239      -4.7621      2.00000
    240      -4.6969      2.00000
    241      -4.6099      2.00000
    242      -4.5907      2.00000
    243      -4.5602      2.00000
    244      -4.5559      2.00000
    245      -4.5432      2.00000
    246      -4.5243      2.00000
    247      -4.4859      2.00000
    248      -4.3977      2.00000
    249      -4.3218      2.00000
    250      -4.2993      2.00000
    251      -4.2212      2.00000
    252      -4.2145      2.00000
    253      -4.1480      2.00000
    254      -4.1266      2.00000
    255      -4.1250      2.00000
    256      -4.0975      2.00000
    257      -4.0816      2.00000
    258      -4.0754      2.00000
    259      -4.0300      2.00000
    260      -3.9944      2.00000
    261      -3.9914      2.00000
    262      -3.9552      2.00000
    263      -3.9173      2.00000
    264      -3.8680      2.00000
    265      -3.8666      2.00000
    266      -3.7978      2.00000
    267      -3.7426      2.00000
    268      -3.5825      2.00000
    269      -2.6401      2.00000
    270      -2.6130      2.00000
    271      -2.3798      2.00000
    272      -2.3772      2.00000
    273      -2.3697      2.00000
    274      -2.3672      2.00000
    275      -2.2898      2.00000
    276      -2.2608      1.99997
    277      -2.1751      1.92017
    278      -2.1613      1.82621
    279      -2.1482      1.67851
    280      -2.1294      1.35438
    281      -2.1120      0.97287
    282      -1.2824      0.00000
    283      -0.9866      0.00000
    284      -0.6454      0.00000
    285      -0.4369      0.00000
    286      -0.2089      0.00000
    287       0.3273      0.00000
    288       0.5699      0.00000
    289       0.7643      0.00000
    290       0.9322      0.00000
    291       0.9404      0.00000
    292       0.9701      0.00000
    293       1.2237      0.00000
    294       1.3532      0.00000
    295       1.4667      0.00000
    296       1.5069      0.00000
    297       1.5386      0.00000
    298       1.6195      0.00000
    299       1.7379      0.00000
    300       1.8676      0.00000
    301       1.9380      0.00000
    302       2.1056      0.00000
    303       2.1121      0.00000
    304       2.1733      0.00000
    305       2.2313      0.00000
    306       2.3316      0.00000
    307       2.3811      0.00000
    308       2.4200      0.00000
    309       2.4905      0.00000
    310       2.5131      0.00000
    311       2.6163      0.00000
    312       2.6771      0.00000
    313       2.6892      0.00000
    314       2.7351      0.00000
    315       2.7812      0.00000
    316       2.8198      0.00000
    317       2.8357      0.00000
    318       2.8430      0.00000
    319       2.8854      0.00000
    320       2.9211      0.00000
    321       2.9636      0.00000
    322       3.0258      0.00000
    323       3.0431      0.00000
    324       3.0646      0.00000
    325       3.1194      0.00000
    326       3.1200      0.00000
    327       3.1270      0.00000
    328       3.1727      0.00000
    329       3.2394      0.00000
    330       3.2695      0.00000
    331       3.3204      0.00000
    332       3.3753      0.00000
    333       3.4298      0.00000
    334       3.4741      0.00000
    335       3.4785      0.00000
    336       3.5396      0.00000
    337       3.5742      0.00000
    338       3.5925      0.00000
    339       3.6122      0.00000
    340       3.7095      0.00000
    341       3.7222      0.00000
    342       3.7499      0.00000
    343       3.7869      0.00000
    344       3.8176      0.00000
    345       3.8398      0.00000
    346       3.8873      0.00000
    347       3.9102      0.00000
    348       3.9594      0.00000
    349       3.9684      0.00000
    350       4.0128      0.00000
    351       4.0539      0.00000
    352       4.1167      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.320  -0.000  -0.002   0.003  -0.000  -0.002   0.002
 -0.320  -1.849  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.000  -0.000 -17.288  -0.000  -0.000 -17.022  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.302  -0.002  -0.000 -17.036  -0.002
  0.003   0.004  -0.000  -0.002 -17.306  -0.000  -0.002 -17.040
 -0.000  -0.000 -17.022  -0.000  -0.000 -16.754  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.036  -0.002  -0.000 -16.767  -0.002
  0.002   0.004  -0.000  -0.002 -17.040  -0.000  -0.002 -16.771
 -0.000  -0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000  -0.002  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.002  -0.001   0.000  -0.002  -0.002   0.000  -0.002  -0.002
 -0.002  -0.000  -0.000   0.003  -0.001  -0.000   0.003  -0.001
 -0.007  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.026   0.058   0.000   0.026  -0.059   0.000   0.000   0.002   0.001   0.005
 -0.007   0.182   0.000   0.006  -0.153   0.000   0.006   0.118   0.000   0.000  -0.008  -0.009  -0.015
  0.000   0.000   3.822   0.000   0.000  -1.704   0.000   0.000  -0.062   0.039   0.000   0.000   0.000
 -0.026   0.006   0.000   2.735  -0.281   0.000  -0.784   0.252   0.000   0.000   0.001  -0.013  -0.035
  0.058  -0.153   0.000  -0.281   2.553   0.000   0.252  -0.640   0.000   0.000   0.028  -0.025   0.003
  0.000   0.000  -1.704   0.000   0.000   1.601   0.000   0.000   0.050  -0.032   0.000   0.000   0.000
  0.026   0.006   0.000  -0.784   0.252   0.000   0.842  -0.223   0.000   0.000   0.003   0.007   0.030
 -0.059   0.118   0.000   0.252  -0.640   0.000  -0.223   0.736   0.000   0.000  -0.022   0.024  -0.009
  0.000   0.000  -0.062   0.000   0.000   0.050   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.039   0.000   0.000  -0.032   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000   0.001   0.028   0.000   0.003  -0.022   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.009   0.000  -0.013  -0.025   0.000   0.007   0.024   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.015   0.000  -0.035   0.003   0.000   0.030  -0.009   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195805
  Edisp (eV):   -8.47609

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   93466.84075 91741.68752************    -0.00000    -0.00000    94.74921
  Hartree102515.96841101464.23093-90205.05864    -0.00000    -0.00000   173.50886
  E(xc)   -2501.54748 -2504.94884 -2504.43720     0.00000     0.00000     0.98003
  Local  ************************186127.30400     0.00000     0.00000  -258.90792
  n-local  -661.16613  -675.02304  -672.53179     0.00000     0.00000   -11.05875
  augment   147.90122   160.57180   160.91923     0.00000     0.00000    -1.55294
  Kinetic 10097.95607 10309.43443 10272.44630    -0.00000     0.00000     5.87322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.57373    -8.85546    -7.18188    -0.00000     0.00000     0.27568
  -------------------------------------------------------------------------------------
  Total       4.51734     4.37849    -6.78010     0.00000     0.00000     3.86739
  in kB       1.96433     1.90395    -2.94828     0.00000     0.00000     1.68171
  external pressure =        0.31 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.139E+03 0.234E-11 0.890E+03   -.137E+03 -.257E-12 -.891E+03   -.149E+01 0.000E+00 0.562E+00   -.265E+00 -.259E-12 -.271E+00
   -.147E+03 0.657E-11 -.627E+02   0.146E+03 0.224E-12 0.598E+02   0.712E+00 0.000E+00 0.356E+01   0.108E+00 -.396E-12 -.835E+00
   0.731E+02 -.788E+02 0.144E+03   -.731E+02 0.782E+02 -.146E+03   -.416E-01 0.380E+00 0.310E+01   0.807E-02 0.195E+00 -.103E+01
   0.731E+02 0.788E+02 0.144E+03   -.731E+02 -.782E+02 -.146E+03   -.416E-01 -.380E+00 0.310E+01   0.807E-02 -.195E+00 -.103E+01
   -.109E+03 -.595E-12 0.890E+01   0.110E+03 -.433E-12 -.104E+02   -.834E+00 0.000E+00 0.207E+01   0.185E-01 -.283E-12 -.629E+00
   0.121E+03 -.878E-12 0.916E+03   -.120E+03 -.147E-11 -.918E+03   -.156E+01 0.000E+00 0.215E+01   0.612E+00 0.831E-12 -.681E+00
   -.589E+02 -.949E+02 0.809E+03   0.590E+02 0.953E+02 -.811E+03   -.646E+00 0.102E+00 0.297E+01   0.589E+00 -.485E+00 -.644E+00
   -.589E+02 0.949E+02 0.809E+03   0.590E+02 -.953E+02 -.811E+03   -.646E+00 -.102E+00 0.297E+01   0.589E+00 0.485E+00 -.644E+00
   0.493E+01 0.671E+01 0.862E+02   -.506E+01 -.655E+01 -.878E+02   0.179E+00 -.274E+00 0.169E+01   -.317E-01 0.576E-01 -.114E+00
   0.493E+01 -.671E+01 0.862E+02   -.506E+01 0.655E+01 -.878E+02   0.179E+00 0.274E+00 0.169E+01   -.317E-01 -.576E-01 -.114E+00
   0.104E+02 0.170E+02 -.223E+03   -.105E+02 -.162E+02 0.222E+03   -.282E-01 -.905E+00 0.967E+00   -.268E-01 0.137E+00 -.136E+00
   0.104E+02 -.170E+02 -.223E+03   -.105E+02 0.162E+02 0.222E+03   -.282E-01 0.905E+00 0.967E+00   -.268E-01 -.137E+00 -.136E+00
   0.211E+02 -.895E-12 -.217E+03   -.207E+02 -.522E-14 0.217E+03   -.761E-01 0.000E+00 -.610E+00   -.102E-01 0.518E-14 -.584E-01
   0.307E+02 0.229E-12 -.280E+03   -.313E+02 0.196E-13 0.279E+03   0.487E+00 0.000E+00 0.952E+00   0.104E+00 0.511E-14 -.213E+00
   -.101E+00 -.181E+02 -.178E+03   0.154E+00 0.173E+02 0.178E+03   -.180E+00 0.639E+00 -.903E+00   0.113E-01 0.746E-01 -.101E+00
   -.101E+00 0.181E+02 -.178E+03   0.154E+00 -.173E+02 0.178E+03   -.180E+00 -.639E+00 -.903E+00   0.113E-01 -.746E-01 -.101E+00
   0.121E+02 0.127E+02 -.351E+03   -.944E+01 -.135E+02 0.344E+03   -.267E+01 0.503E+00 0.742E+01   -.528E-01 0.161E+00 -.347E+00
   0.121E+02 -.127E+02 -.351E+03   -.944E+01 0.135E+02 0.344E+03   -.267E+01 -.503E+00 0.742E+01   -.528E-01 -.161E+00 -.347E+00
   0.201E+02 -.151E+02 -.386E+03   -.174E+02 0.158E+02 0.382E+03   -.266E+01 -.106E+01 0.373E+01   0.121E+00 0.339E+00 -.564E+00
   0.201E+02 0.151E+02 -.386E+03   -.174E+02 -.158E+02 0.382E+03   -.266E+01 0.106E+01 0.373E+01   0.121E+00 -.339E+00 -.564E+00
   0.278E+01 -.362E+01 0.744E+03   -.310E+01 0.355E+01 -.749E+03   0.312E+00 -.410E-01 0.486E+01   -.886E-01 -.113E+00 -.334E-01
   0.278E+01 0.362E+01 0.744E+03   -.310E+01 -.355E+01 -.749E+03   0.312E+00 0.410E-01 0.486E+01   -.886E-01 0.113E+00 -.334E-01
   0.159E+01 0.410E+02 0.699E+03   -.254E+01 -.404E+02 -.702E+03   0.606E+00 -.591E+00 0.280E+01   0.277E+00 0.380E-01 -.744E+00
   0.159E+01 -.410E+02 0.699E+03   -.254E+01 0.404E+02 -.702E+03   0.606E+00 0.591E+00 0.280E+01   0.277E+00 -.380E-01 -.744E+00
   0.102E+03 0.550E-12 0.275E+02   -.102E+03 0.223E-12 -.270E+02   -.322E+00 0.000E+00 0.161E+00   0.164E-01 0.199E-13 -.712E+00
   -.699E+02 -.381E-11 -.686E+03   0.707E+02 0.523E-13 0.687E+03   -.370E+00 0.000E+00 -.101E-01   -.232E+00 0.262E-12 -.405E+00
   -.532E+02 -.947E+02 -.190E+03   0.534E+02 0.946E+02 0.190E+03   -.261E+00 0.110E+00 0.970E+00   0.514E-01 0.135E+00 -.493E+00
   -.532E+02 0.947E+02 -.190E+03   0.534E+02 -.946E+02 0.190E+03   -.261E+00 -.110E+00 0.970E+00   0.514E-01 -.135E+00 -.493E+00
   0.330E+02 -.510E-12 0.241E+03   -.309E+02 -.376E-12 -.244E+03   -.193E+01 0.000E+00 0.338E+01   -.898E-01 -.206E-12 -.639E+00
   0.211E+02 0.144E-11 0.642E+03   -.215E+02 -.117E-11 -.642E+03   0.399E+00 0.000E+00 0.576E+00   -.266E-01 -.641E-12 -.428E+00
   -.750E+01 -.719E+02 0.357E+03   0.712E+01 0.723E+02 -.357E+03   0.409E+00 -.198E+00 0.982E+00   -.742E-01 -.272E+00 -.633E+00
   -.750E+01 0.719E+02 0.357E+03   0.712E+01 -.723E+02 -.357E+03   0.409E+00 0.198E+00 0.982E+00   -.742E-01 0.272E+00 -.633E+00
   -.281E+02 -.214E+03 -.773E+03   0.288E+02 0.242E+03 0.803E+03   -.721E+00 -.288E+02 -.297E+02   0.127E+00 0.355E+00 -.367E+00
   -.281E+02 0.214E+03 -.773E+03   0.288E+02 -.242E+03 0.803E+03   -.721E+00 0.288E+02 -.297E+02   0.127E+00 -.355E+00 -.367E+00
   -.366E+02 0.262E+03 -.614E+03   0.369E+02 -.297E+03 0.632E+03   -.594E-01 0.349E+02 -.177E+02   -.916E-01 0.251E+00 -.368E+00
   -.366E+02 -.262E+03 -.614E+03   0.369E+02 0.297E+03 0.632E+03   -.594E-01 -.349E+02 -.177E+02   -.916E-01 -.251E+00 -.368E+00
   0.266E+03 -.314E+02 -.298E+03   -.305E+03 0.395E+02 0.287E+03   0.389E+02 -.832E+01 0.122E+02   -.278E-01 0.137E+00 -.358E+00
   0.266E+03 0.314E+02 -.298E+03   -.305E+03 -.395E+02 0.287E+03   0.389E+02 0.832E+01 0.122E+02   -.278E-01 -.137E+00 -.358E+00
   -.504E+02 -.176E+03 -.632E+03   0.637E+02 0.201E+03 0.650E+03   -.133E+02 -.246E+02 -.175E+02   -.481E-01 0.115E+00 -.268E+00
   -.504E+02 0.176E+03 -.632E+03   0.637E+02 -.201E+03 0.650E+03   -.133E+02 0.246E+02 -.175E+02   -.481E-01 -.115E+00 -.268E+00
   -.405E+02 0.191E+03 -.608E+03   0.523E+02 -.225E+03 0.623E+03   -.121E+02 0.332E+02 -.135E+02   0.340E+00 0.314E+00 -.767E+00
   -.405E+02 -.191E+03 -.608E+03   0.523E+02 0.225E+03 0.623E+03   -.121E+02 -.332E+02 -.135E+02   0.340E+00 -.314E+00 -.767E+00
   0.260E+03 0.133E+02 -.314E+03   -.300E+03 -.171E+02 0.299E+03   0.397E+02 0.350E+01 0.155E+02   0.425E-02 0.335E+00 -.609E+00
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 -----------------------------------------------------------------------------------------------
   0.334E+02 0.102E-09 -.275E+03   0.341E-12 0.456E-13 -.144E-11   -.346E+02 0.000E+00 0.310E+03   0.120E+01 0.148E-11 -.348E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.38624      8.02780      1.23652         0.027827      0.000000     -0.070923
      4.92880      8.02780      5.60768         0.076438      0.000000      0.019294
      5.33466     12.95441      4.23883        -0.010742     -0.024989      0.095795
      5.33466      3.10119      4.23883        -0.010742      0.024989      0.095795
      0.61629      0.00000      5.36048        -0.077667      0.000000      0.014150
      3.23278      0.00000      1.14848        -0.014000      0.000000     -0.212559
      2.70798      5.38969      1.73446        -0.056131     -0.076498     -0.068031
      2.70798     10.66591      1.73446        -0.056131      0.076498     -0.068031
      9.13588     11.76924      3.11940         0.024809     -0.010393      0.048484
      9.13588      4.28636      3.11940         0.024809      0.010393      0.048484
      1.06989     11.72065      8.62161        -0.121511     -0.046266      0.007737
      1.06989      4.33495      8.62161        -0.121511      0.046266      0.007737
      8.05008      0.00000      8.96581         0.255454      0.000000     -0.111677
      3.13327      8.02780      9.16496        -0.012951      0.000000      0.007236
      5.94534     12.35406      8.26164        -0.095364     -0.047398     -0.007283
      5.94534      3.70154      8.26164        -0.095364      0.047398     -0.007283
      8.51415     13.37173      7.14564        -0.034657     -0.152119     -0.242674
      8.51415      2.68387      7.14564        -0.034657      0.152119     -0.242674
      3.66221     10.84021      7.47091         0.135612     -0.118529     -0.156381
      3.66221      5.21539      7.47091         0.135612      0.118529     -0.156381
      9.21672      5.25783      0.59001        -0.114286     -0.214480     -0.080160
      9.21672     10.79777      0.59001        -0.114286      0.214480     -0.080160
      4.80002      2.96242      0.83812        -0.066613      0.019280     -0.348016
      4.80002     13.09318      0.83812        -0.066613     -0.019280     -0.348016
      1.89474      8.02780      5.23127        -0.117277      0.000000     -0.095256
      7.97265      8.02780      8.85397         0.174994      0.000000      0.078763
      2.86497     14.09960      6.31675         0.017329     -0.034351      0.060054
      2.86497      1.95600      6.31675         0.017329      0.034351      0.060054
      6.75638      0.00000      4.43631         0.104722      0.000000     -0.178482
      0.31599      0.00000      2.47095        -0.054381      0.000000     -0.161052
      5.65732      6.17960      3.40405        -0.048678     -0.093573     -0.043064
      5.65732      9.87600      3.40405        -0.048678      0.093573     -0.043064
      4.02014     11.89979      8.49032         0.030841      0.051413      0.093993
      4.02014      4.15581      8.49032         0.030841     -0.051413      0.093993
      8.86073     12.12091      7.92862         0.149766      0.157898      0.051558
      8.86073      3.93469      7.92862         0.149766     -0.157898      0.051558
      7.02004     13.41483      7.05840        -0.261021     -0.020973     -0.022874
      7.02004      2.64077      7.05840        -0.261021      0.020973     -0.022874
      8.89086     14.55157      8.04725         0.029231      0.232718      0.213356
      8.89086      1.50403      8.04725         0.029231     -0.232718      0.213356
      3.99103      9.51761      8.10917        -0.000042     -0.244403      0.023643
      3.99103      6.53799      8.10917        -0.000042      0.244403      0.023643
      2.18812     10.89935      7.25894        -0.074529      0.030700     -0.031442
      2.18812      5.15625      7.25894        -0.074529     -0.030700     -0.031442
      9.18251     13.46512      5.87938        -0.074328      0.068350      0.302594
      9.18251      2.59048      5.87938        -0.074328     -0.068350      0.302594
      4.45810     11.00325      6.26314        -0.134303      0.072805      0.204557
      4.45810      5.05235      6.26314        -0.134303     -0.072805      0.204557
      1.39639      8.02780      8.12024         0.068386      0.000000      0.214531
      7.94309     11.04191      4.81702        -0.014085     -0.122818     -0.085158
      7.94309      5.01369      4.81702        -0.014085      0.122818     -0.085158
      1.67764     13.60086      8.98672         0.140001      0.029158      0.012291
      1.67764      2.45474      8.98672         0.140001     -0.029158      0.012291
      6.47764     10.55484      8.84757        -0.134521     -0.198435      0.107829
      6.47764      5.50076      8.84757        -0.134521      0.198435      0.107829
      1.13675     10.88224      4.43930         0.097509     -0.127547      0.064546
      1.13675      5.17336      4.43930         0.097509      0.127547      0.064546
      3.17819      8.02780      2.21519         0.110733      0.000000      0.109394
      4.55950      4.31543      0.29194        -0.066003      0.081481     -0.027893
      4.55950     11.74017      0.29194        -0.066003     -0.081481     -0.027893
      9.15189      3.80096      0.94773         0.044847      0.105872      0.181224
      9.15189     12.25464      0.94773         0.044847     -0.105872      0.181224
      0.84811      5.55384     -0.14163         0.173901      0.107075     -0.029666
      0.84811     10.50176     -0.14163         0.173901     -0.107075     -0.029666
      8.02486      5.70440     -0.11971        -0.228885      0.266960     -0.084478
      8.02486     10.35120     -0.11971        -0.228885     -0.266960     -0.084478
      4.48678      1.93556     -0.17878        -0.117847     -0.070754      0.109644
      4.48678     14.12004     -0.17878        -0.117847      0.070754      0.109644
      6.24450      2.85480      1.19661         0.123279     -0.107896      0.075259
      6.24450     13.20080      1.19661         0.123279      0.107896      0.075259
      9.26491      5.94384      1.99101         0.097375      0.043424      0.191781
      9.26491     10.11176      1.99101         0.097375     -0.043424      0.191781
      3.95515      2.73933      2.08316        -0.022464     -0.080675      0.034646
      3.95515     13.31627      2.08316        -0.022464      0.080675      0.034646
      5.04976      8.02780     10.17196        -0.015385      0.000000      0.090089
      6.51967      0.00000     10.13430        -0.240797      0.000000     -0.407892
     -0.18046      0.00000     10.50002         0.291457      0.000000     -0.088093
      1.04973      2.92634      3.11172         0.037193     -0.029404      0.042871
      1.04973     13.12926      3.11172         0.037193      0.029404      0.042871
      5.98678     13.26190     10.08305         0.121252      0.259053     -0.115877
      5.98678      2.79370     10.08305         0.121252     -0.259053     -0.115877
      0.86496     10.64634     10.32058         0.151196      0.013887     -0.041128
      0.86496      5.40926     10.32058         0.151196     -0.013887     -0.041128
      7.76723      2.77999      3.13368         0.096235     -0.127868     -0.008818
      7.76723     13.27561      3.13368         0.096235      0.127868     -0.008818
      5.19512      0.00000      6.91557         0.087176      0.000000      0.087611
      1.49902      8.02780      7.11283        -0.111801      0.000000     -0.028031
      0.43678      8.02780      8.35276         0.134217      0.000000     -0.003847
      7.14473     10.54582      4.42030         0.114044     -0.007182     -0.078466
      7.14473      5.50978      4.42030         0.114044      0.007182     -0.078466
      8.49553     10.37528      5.26057         0.010078     -0.006932     -0.082163
      8.49553      5.68032      5.26057         0.010078      0.006932     -0.082163
      2.25881     13.82097      8.16093        -0.070414      0.012122     -0.052075
      2.25881      2.23463      8.16093        -0.070414     -0.012122     -0.052075
      0.85273     14.11709      8.81073        -0.063855      0.116552     -0.131985
      0.85273      1.93851      8.81073        -0.063855     -0.116552     -0.131985
      7.18867      9.86620      8.70878        -0.082001      0.214720     -0.009632
      7.18867      6.18940      8.70878        -0.082001     -0.214720     -0.009632
      5.63898     10.02759      8.88393         0.100579     -0.061513     -0.038014
      5.63898      6.02801      8.88393         0.100579      0.061513     -0.038014
      1.31729      9.91789      4.59245        -0.041613      0.101580     -0.032812
      1.31729      6.13771      4.59245        -0.041613     -0.101580     -0.032812
      1.59854     11.33615      5.16969        -0.109948     -0.004220     -0.033728
      1.59854      4.71945      5.16969        -0.109948      0.004220     -0.033728
      2.76054      8.02780      3.09992        -0.064898      0.000000      0.024055
      4.13796      8.02780      2.42291        -0.071077      0.000000     -0.011613
      5.08112      8.02780     11.14263        -0.000930      0.000000      0.126092
      5.98541      8.02780      9.83446         0.042414      0.000000      0.044106
      5.33899      0.00000      7.87083        -0.044840      0.000000      0.138435
     -0.34352      0.00000     11.45686        -0.035522      0.000000      0.035286
      5.57422      0.00000      9.91532        -0.032666      0.000000      0.019139
      0.78713      0.00000     10.35652        -0.206732      0.000000      0.097178
      1.81566      2.78669      3.69045         0.070877     -0.081395     -0.078559
      1.81566     13.26891      3.69045         0.070877      0.081395     -0.078559
      0.90316      2.09806      2.59410         0.086540     -0.113754      0.025285
      0.90316     13.95754      2.59410         0.086540      0.113754      0.025285
      5.30328     12.97119     10.71090         0.018146      0.060795     -0.003448
      5.30328      3.08441     10.71090         0.018146     -0.060795     -0.003448
      6.18224     14.22769     10.23656         0.076153      0.025215      0.111312
      6.18224      1.82791     10.23656         0.076153     -0.025215      0.111312
      0.01212     10.36513     10.70866         0.008209     -0.051875     -0.077285
      0.01212      5.69047     10.70866         0.008209      0.051875     -0.077285
      1.52453      9.90734     10.53319        -0.089676     -0.078329     -0.051476
      1.52453      6.14826     10.53319        -0.089676      0.078329     -0.051476
      8.22527      1.93863      2.92932        -0.008231      0.006743      0.065900
      8.22527     14.11697      2.92932        -0.008231     -0.006743      0.065900
      7.13954      2.88715      2.30162         0.034617     -0.107145     -0.055389
      7.13954     13.16845      2.30162         0.034617      0.107145     -0.055389
      6.07365      0.00000      5.56230        -0.063459      0.000000      0.284617
      4.21681      0.00000      6.76355         0.094822      0.000000     -0.033311
 -----------------------------------------------------------------------------------
    total drift:                               -0.012547      0.000000      0.016548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.2159489598 eV

  energy  without entropy=     -665.1402779605  energy(sigma->0) =     -665.17811346
 
 d Force = 0.9974206E-01[ 0.370E-01, 0.162E+00]  d Energy = 0.9188528E-01 0.786E-02
 d Force = 0.3035479E+03[ 0.304E+03, 0.303E+03]  d Ewald  = 0.3035474E+03 0.522E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.091885  1 .order   -0.099742   -0.162439   -0.037045
  (g-gl).g = 0.358E+00      g.g   = 0.348E+00  gl.gl    = 0.439E+00
 g(Force)  = 0.348E+00   g(Stress)= 0.000E+00 ortho     = 0.227E-01
 gamma     =   0.81451
 trial     =   0.44364
 opt step  =   0.57471  (harmonic =   0.57471) maximal distance =0.04492454
 next E    =  -665.229278   (d E  =  -0.10521)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3034290E-02  (-0.6754834E+00)
 number of electron     559.9999984 magnetization 
 augmentation part       34.5740720 magnetization 

  free energy =  -0.656737728723E+03  energy without entropy=  -0.656667779883E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4468904E+00  (-0.5463782E+00)
 number of electron     559.9999984 magnetization 
 augmentation part       34.4587617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1949
  0.1949

  free energy =  -0.657184619135E+03  energy without entropy=  -0.657128766722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3104520E+00  (-0.1735569E+00)
 number of electron     559.9999984 magnetization 
 augmentation part       34.8140195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1574
  0.1770  0.1379

  free energy =  -0.656874167095E+03  energy without entropy=  -0.656844934521E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1164272E+00  (-0.6035367E-01)
 number of electron     559.9999984 magnetization 
 augmentation part       34.5783980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3265
  0.4395  0.4395  0.1004

  free energy =  -0.656757739937E+03  energy without entropy=  -0.656689335606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3643670E-01  (-0.9828639E-01)
 number of electron     559.9999984 magnetization 
 augmentation part       34.4837274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4054
  1.0172  0.2515  0.2515  0.1017

  free energy =  -0.656794176633E+03  energy without entropy=  -0.656731641451E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4736013E-01  (-0.3635494E-01)
 number of electron     559.9999984 magnetization 
 augmentation part       34.6045664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5240
  1.2808  0.7343  0.2512  0.2512  0.1022

  free energy =  -0.656746816500E+03  energy without entropy=  -0.656679629116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.8039165E-03  (-0.2008658E-02)
 number of electron     559.9999984 magnetization 
 augmentation part       34.5779879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6827
  1.9563  0.7969  0.7374  0.2519  0.2519  0.1023

  free energy =  -0.656747620417E+03  energy without entropy=  -0.656674353048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4869443E-02  (-0.8512513E-02)
 number of electron     559.9999984 magnetization 
 augmentation part       34.5559370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7215
  2.2203  0.8829  0.8829  0.1023  0.2492  0.2492  0.4639

  free energy =  -0.656752489860E+03  energy without entropy=  -0.656680566422E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.5254381E-02  (-0.1540870E-02)
 number of electron     559.9999984 magnetization 
 augmentation part       34.5708528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.5103  1.0530  1.0530  0.1023  0.2494  0.2494  0.5707  0.5452

  free energy =  -0.656747235479E+03  energy without entropy=  -0.656673851279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.2339233E-03  (-0.2869372E-03)
 number of electron     559.9999984 magnetization 
 augmentation part       34.5708528 magnetization 

  free energy =  -0.656747001555E+03  energy without entropy=  -0.656673251056E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4433       2 -39.1977       3 -38.5509       4 -38.5509       5 -39.0728
       6 -37.6782       7 -37.3049       8 -37.3049       9 -42.0533      10 -42.0533
      11 -44.9870      12 -44.9870      13 -45.2865      14 -44.4641      15 -44.9885
      16 -44.9885      17-100.1466      18-100.1466      19-100.0458      20-100.0458
      21 -96.2167      22 -96.2167      23 -96.2264      24 -96.2264      25 -97.5977
      26 -98.6905      27 -97.1856      28 -97.1856      29 -98.4368      30 -96.2637
      31 -96.1188      32 -96.1188      33 -79.7431      34 -79.7431      35 -79.9203
      36 -79.9203      37 -79.9397      38 -79.9397      39 -80.1492      40 -80.1492
      41 -79.7677      42 -79.7677      43 -79.9080      44 -79.9080      45 -79.1748
      46 -79.1748      47 -79.2588      48 -79.2588      49 -79.7079      50 -78.5260
      51 -78.5260      52 -80.2745      53 -80.2745      54 -80.5021      55 -80.5021
      56 -78.7835      57 -78.7835      58 -77.6720      59 -75.9044      60 -75.9044
      61 -76.0673      62 -76.0673      63 -75.9448      64 -75.9448      65 -75.8897
      66 -75.8897      67 -75.8502      68 -75.8502      69 -76.2503      70 -76.2503
      71 -76.1679      72 -76.1679      73 -76.0565      74 -76.0565      75 -80.7963
      76 -79.7653      77 -82.1912      78 -78.5353      79 -78.5353      80 -81.4393
      81 -81.4393      82 -81.3492      83 -81.3492      84 -77.5796      85 -77.5796
      86 -79.6812      87 -42.5489      88 -43.2868      89 -41.2706      90 -41.2706
      91 -42.6886      92 -42.6886      93 -42.7414      94 -42.7414      95 -43.9358
      96 -43.9358      97 -43.6713      98 -43.6713      99 -43.9728     100 -43.9728
     101 -42.1284     102 -42.1284     103 -42.7133     104 -42.7133     105 -41.7061
     106 -41.4267     107 -44.6425     108 -44.0952     109 -44.1835     110 -45.9671
     111 -44.5566     112 -45.8162     113 -42.5522     114 -42.5522     115 -41.7683
     116 -41.7683     117 -45.3363     118 -45.3363     119 -44.5375     120 -44.5375
     121 -45.0165     122 -45.0165     123 -44.0911     124 -44.0911     125 -41.5736
     126 -41.5736     127 -39.9857     128 -39.9857     129 -41.6908     130 -42.8361
 
 
 
 E-fermi :  -2.1183     XC(G=0):  -4.2051     alpha+bet : -3.1975

 Fermi energy:        -2.1182974101

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9285      2.00000
      2     -31.8033      2.00000
      3     -31.2797      2.00000
      4     -31.2796      2.00000
      5     -30.3958      2.00000
      6     -30.1527      2.00000
      7     -30.0466      2.00000
      8     -30.0455      2.00000
      9     -28.5355      2.00000
     10     -28.5298      2.00000
     11     -28.5195      2.00000
     12     -28.5145      2.00000
     13     -26.7976      2.00000
     14     -26.0449      2.00000
     15     -26.0239      2.00000
     16     -25.7844      2.00000
     17     -25.7832      2.00000
     18     -25.4225      2.00000
     19     -25.1436      2.00000
     20     -25.1143      2.00000
     21     -24.9201      2.00000
     22     -24.9155      2.00000
     23     -24.7772      2.00000
     24     -24.7755      2.00000
     25     -24.6712      2.00000
     26     -24.6689      2.00000
     27     -24.5141      2.00000
     28     -24.5082      2.00000
     29     -24.4502      2.00000
     30     -24.4425      2.00000
     31     -24.3782      2.00000
     32     -24.3535      2.00000
     33     -24.3404      2.00000
     34     -24.2888      2.00000
     35     -24.2712      2.00000
     36     -24.2625      2.00000
     37     -24.2180      2.00000
     38     -24.1805      2.00000
     39     -24.1302      2.00000
     40     -24.1258      2.00000
     41     -23.7408      2.00000
     42     -23.4996      2.00000
     43     -23.4956      2.00000
     44     -23.1644      2.00000
     45     -23.1621      2.00000
     46     -23.0992      2.00000
     47     -23.0983      2.00000
     48     -22.4391      2.00000
     49     -22.2661      2.00000
     50     -22.2645      2.00000
     51     -20.7128      2.00000
     52     -20.7125      2.00000
     53     -20.6591      2.00000
     54     -20.6559      2.00000
     55     -20.5514      2.00000
     56     -20.5496      2.00000
     57     -20.4186      2.00000
     58     -20.4156      2.00000
     59     -20.3869      2.00000
     60     -20.3845      2.00000
     61     -20.2539      2.00000
     62     -20.2525      2.00000
     63     -18.5658      2.00000
     64     -18.3078      2.00000
     65     -17.2886      2.00000
     66     -16.8145      2.00000
     67     -16.7434      2.00000
     68     -15.9825      2.00000
     69     -15.9731      2.00000
     70     -15.8599      2.00000
     71     -15.4810      2.00000
     72     -15.3361      2.00000
     73     -15.3057      2.00000
     74     -15.2777      2.00000
     75     -15.2617      2.00000
     76     -15.1352      2.00000
     77     -14.8267      2.00000
     78     -14.8171      2.00000
     79     -14.7958      2.00000
     80     -14.7841      2.00000
     81     -14.7774      2.00000
     82     -14.7711      2.00000
     83     -14.7510      2.00000
     84     -14.5210      2.00000
     85     -14.4099      2.00000
     86     -14.3184      2.00000
     87     -14.2053      2.00000
     88     -14.0072      2.00000
     89     -13.9701      2.00000
     90     -13.9066      2.00000
     91     -13.8621      2.00000
     92     -13.8454      2.00000
     93     -13.6932      2.00000
     94     -13.6560      2.00000
     95     -13.6114      2.00000
     96     -13.6057      2.00000
     97     -13.6010      2.00000
     98     -13.5991      2.00000
     99     -13.5914      2.00000
    100     -13.5742      2.00000
    101     -13.5658      2.00000
    102     -13.5396      2.00000
    103     -13.5262      2.00000
    104     -13.3694      2.00000
    105     -13.0468      2.00000
    106     -12.9100      2.00000
    107     -12.5949      2.00000
    108     -12.5456      2.00000
    109     -12.4608      2.00000
    110     -12.3557      2.00000
    111     -12.2836      2.00000
    112     -12.1383      2.00000
    113     -12.1145      2.00000
    114     -12.0342      2.00000
    115     -12.0271      2.00000
    116     -11.8112      2.00000
    117     -11.7816      2.00000
    118     -11.7711      2.00000
    119     -11.7192      2.00000
    120     -11.5087      2.00000
    121     -11.3982      2.00000
    122     -11.1477      2.00000
    123     -11.1471      2.00000
    124     -11.1272      2.00000
    125     -11.1229      2.00000
    126     -11.0330      2.00000
    127     -11.0194      2.00000
    128     -11.0114      2.00000
    129     -11.0029      2.00000
    130     -10.9808      2.00000
    131     -10.9640      2.00000
    132     -10.9445      2.00000
    133     -10.8632      2.00000
    134     -10.8471      2.00000
    135     -10.7627      2.00000
    136     -10.7583      2.00000
    137     -10.4383      2.00000
    138     -10.3149      2.00000
    139     -10.2576      2.00000
    140     -10.1713      2.00000
    141     -10.1368      2.00000
    142     -10.0812      2.00000
    143     -10.0716      2.00000
    144      -9.8698      2.00000
    145      -9.8363      2.00000
    146      -9.6451      2.00000
    147      -9.4764      2.00000
    148      -9.4735      2.00000
    149      -9.1685      2.00000
    150      -9.1674      2.00000
    151      -8.9644      2.00000
    152      -8.9164      2.00000
    153      -8.8732      2.00000
    154      -8.8440      2.00000
    155      -8.7610      2.00000
    156      -8.7029      2.00000
    157      -8.6494      2.00000
    158      -8.5817      2.00000
    159      -8.4837      2.00000
    160      -8.4806      2.00000
    161      -8.4630      2.00000
    162      -8.3708      2.00000
    163      -8.3608      2.00000
    164      -8.3553      2.00000
    165      -8.3399      2.00000
    166      -8.2967      2.00000
    167      -8.2610      2.00000
    168      -8.1599      2.00000
    169      -8.1361      2.00000
    170      -8.1261      2.00000
    171      -8.1113      2.00000
    172      -8.0616      2.00000
    173      -8.0436      2.00000
    174      -8.0419      2.00000
    175      -7.9934      2.00000
    176      -7.9733      2.00000
    177      -7.9372      2.00000
    178      -7.9233      2.00000
    179      -7.8327      2.00000
    180      -7.6615      2.00000
    181      -7.6445      2.00000
    182      -7.6172      2.00000
    183      -7.6016      2.00000
    184      -7.5963      2.00000
    185      -7.5674      2.00000
    186      -7.5419      2.00000
    187      -7.5241      2.00000
    188      -7.4678      2.00000
    189      -7.4504      2.00000
    190      -7.4220      2.00000
    191      -7.4139      2.00000
    192      -7.3865      2.00000
    193      -7.3860      2.00000
    194      -7.3352      2.00000
    195      -7.3128      2.00000
    196      -7.3059      2.00000
    197      -7.2723      2.00000
    198      -7.2675      2.00000
    199      -7.2049      2.00000
    200      -6.7802      2.00000
    201      -6.7067      2.00000
    202      -6.6823      2.00000
    203      -6.6571      2.00000
    204      -6.5708      2.00000
    205      -6.5644      2.00000
    206      -6.5117      2.00000
    207      -6.4751      2.00000
    208      -6.4200      2.00000
    209      -6.4189      2.00000
    210      -6.3013      2.00000
    211      -6.2218      2.00000
    212      -6.1777      2.00000
    213      -6.1661      2.00000
    214      -6.1306      2.00000
    215      -6.1025      2.00000
    216      -6.0934      2.00000
    217      -6.0180      2.00000
    218      -6.0157      2.00000
    219      -6.0035      2.00000
    220      -5.9788      2.00000
    221      -5.9018      2.00000
    222      -5.8156      2.00000
    223      -5.6863      2.00000
    224      -5.6014      2.00000
    225      -5.5732      2.00000
    226      -5.5110      2.00000
    227      -5.4559      2.00000
    228      -5.4130      2.00000
    229      -5.3318      2.00000
    230      -5.2781      2.00000
    231      -5.2421      2.00000
    232      -5.2196      2.00000
    233      -5.1772      2.00000
    234      -5.1136      2.00000
    235      -5.1116      2.00000
    236      -4.8561      2.00000
    237      -4.8109      2.00000
    238      -4.7752      2.00000
    239      -4.7361      2.00000
    240      -4.7135      2.00000
    241      -4.6407      2.00000
    242      -4.5777      2.00000
    243      -4.5484      2.00000
    244      -4.5360      2.00000
    245      -4.5351      2.00000
    246      -4.5129      2.00000
    247      -4.4929      2.00000
    248      -4.3956      2.00000
    249      -4.3305      2.00000
    250      -4.3075      2.00000
    251      -4.2450      2.00000
    252      -4.2342      2.00000
    253      -4.1585      2.00000
    254      -4.1310      2.00000
    255      -4.1244      2.00000
    256      -4.0982      2.00000
    257      -4.0798      2.00000
    258      -4.0690      2.00000
    259      -4.0495      2.00000
    260      -4.0297      2.00000
    261      -3.9630      2.00000
    262      -3.9535      2.00000
    263      -3.9130      2.00000
    264      -3.8776      2.00000
    265      -3.8548      2.00000
    266      -3.7939      2.00000
    267      -3.7331      2.00000
    268      -3.5773      2.00000
    269      -2.6355      2.00000
    270      -2.6078      2.00000
    271      -2.4162      2.00000
    272      -2.4135      2.00000
    273      -2.3711      2.00000
    274      -2.3619      2.00000
    275      -2.2943      2.00000
    276      -2.2673      1.99997
    277      -2.2087      1.98942
    278      -2.1964      1.97286
    279      -2.1790      1.91382
    280      -2.1370      1.40222
    281      -2.1214      1.07048
    282      -1.5503      0.00000
    283      -0.8159      0.00000
    284      -0.4614      0.00000
    285      -0.0888      0.00000
    286       0.1098      0.00000
    287       0.1633      0.00000
    288       0.3724      0.00000
    289       0.5781      0.00000
    290       0.6397      0.00000
    291       0.9075      0.00000
    292       0.9642      0.00000
    293       0.9939      0.00000
    294       1.4154      0.00000
    295       1.4619      0.00000
    296       1.5599      0.00000
    297       1.7755      0.00000
    298       1.8295      0.00000
    299       1.8366      0.00000
    300       1.9326      0.00000
    301       1.9459      0.00000
    302       1.9528      0.00000
    303       2.0517      0.00000
    304       2.0764      0.00000
    305       2.1981      0.00000
    306       2.3036      0.00000
    307       2.3362      0.00000
    308       2.3756      0.00000
    309       2.4121      0.00000
    310       2.4577      0.00000
    311       2.5046      0.00000
    312       2.5163      0.00000
    313       2.6369      0.00000
    314       2.7204      0.00000
    315       2.7671      0.00000
    316       2.8192      0.00000
    317       2.8682      0.00000
    318       2.9081      0.00000
    319       2.9163      0.00000
    320       2.9331      0.00000
    321       3.0026      0.00000
    322       3.0463      0.00000
    323       3.0672      0.00000
    324       3.1235      0.00000
    325       3.1294      0.00000
    326       3.1970      0.00000
    327       3.2177      0.00000
    328       3.2419      0.00000
    329       3.2720      0.00000
    330       3.3164      0.00000
    331       3.3246      0.00000
    332       3.3498      0.00000
    333       3.4178      0.00000
    334       3.4391      0.00000
    335       3.5531      0.00000
    336       3.5789      0.00000
    337       3.6059      0.00000
    338       3.6455      0.00000
    339       3.6725      0.00000
    340       3.6813      0.00000
    341       3.7669      0.00000
    342       3.8070      0.00000
    343       3.8364      0.00000
    344       3.8780      0.00000
    345       3.9052      0.00000
    346       3.9123      0.00000
    347       3.9642      0.00000
    348       4.0226      0.00000
    349       4.0547      0.00000
    350       4.0645      0.00000
    351       4.0807      0.00000
    352       4.1698      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9285      2.00000
      2     -31.8033      2.00000
      3     -31.2797      2.00000
      4     -31.2796      2.00000
      5     -30.3958      2.00000
      6     -30.1527      2.00000
      7     -30.0466      2.00000
      8     -30.0455      2.00000
      9     -28.5322      2.00000
     10     -28.5262      2.00000
     11     -28.5228      2.00000
     12     -28.5181      2.00000
     13     -26.7976      2.00000
     14     -26.0449      2.00000
     15     -26.0239      2.00000
     16     -25.7844      2.00000
     17     -25.7832      2.00000
     18     -25.4225      2.00000
     19     -25.1436      2.00000
     20     -25.1143      2.00000
     21     -24.9209      2.00000
     22     -24.9160      2.00000
     23     -24.7775      2.00000
     24     -24.7758      2.00000
     25     -24.6708      2.00000
     26     -24.6686      2.00000
     27     -24.5114      2.00000
     28     -24.5057      2.00000
     29     -24.4483      2.00000
     30     -24.4421      2.00000
     31     -24.3802      2.00000
     32     -24.3532      2.00000
     33     -24.3419      2.00000
     34     -24.2898      2.00000
     35     -24.2720      2.00000
     36     -24.2606      2.00000
     37     -24.2207      2.00000
     38     -24.1817      2.00000
     39     -24.1292      2.00000
     40     -24.1257      2.00000
     41     -23.7408      2.00000
     42     -23.4996      2.00000
     43     -23.4957      2.00000
     44     -23.1646      2.00000
     45     -23.1623      2.00000
     46     -23.0994      2.00000
     47     -23.0986      2.00000
     48     -22.4391      2.00000
     49     -22.2653      2.00000
     50     -22.2637      2.00000
     51     -20.7128      2.00000
     52     -20.7125      2.00000
     53     -20.6592      2.00000
     54     -20.6561      2.00000
     55     -20.5519      2.00000
     56     -20.5500      2.00000
     57     -20.4186      2.00000
     58     -20.4155      2.00000
     59     -20.3869      2.00000
     60     -20.3844      2.00000
     61     -20.2538      2.00000
     62     -20.2525      2.00000
     63     -18.5658      2.00000
     64     -18.3078      2.00000
     65     -17.2887      2.00000
     66     -16.8146      2.00000
     67     -16.7432      2.00000
     68     -15.9822      2.00000
     69     -15.9730      2.00000
     70     -15.8598      2.00000
     71     -15.4808      2.00000
     72     -15.3356      2.00000
     73     -15.3070      2.00000
     74     -15.2776      2.00000
     75     -15.2617      2.00000
     76     -15.1361      2.00000
     77     -14.8222      2.00000
     78     -14.8155      2.00000
     79     -14.7992      2.00000
     80     -14.7842      2.00000
     81     -14.7768      2.00000
     82     -14.7711      2.00000
     83     -14.7513      2.00000
     84     -14.5193      2.00000
     85     -14.4075      2.00000
     86     -14.3215      2.00000
     87     -14.2024      2.00000
     88     -14.0152      2.00000
     89     -13.9701      2.00000
     90     -13.9079      2.00000
     91     -13.8624      2.00000
     92     -13.8454      2.00000
     93     -13.6933      2.00000
     94     -13.6580      2.00000
     95     -13.6121      2.00000
     96     -13.6054      2.00000
     97     -13.6036      2.00000
     98     -13.5945      2.00000
     99     -13.5918      2.00000
    100     -13.5803      2.00000
    101     -13.5642      2.00000
    102     -13.5402      2.00000
    103     -13.5261      2.00000
    104     -13.3723      2.00000
    105     -13.0348      2.00000
    106     -12.8723      2.00000
    107     -12.5865      2.00000
    108     -12.5589      2.00000
    109     -12.4858      2.00000
    110     -12.3498      2.00000
    111     -12.3367      2.00000
    112     -12.1493      2.00000
    113     -12.1247      2.00000
    114     -11.9912      2.00000
    115     -11.9433      2.00000
    116     -11.8378      2.00000
    117     -11.8298      2.00000
    118     -11.7810      2.00000
    119     -11.7111      2.00000
    120     -11.5060      2.00000
    121     -11.3973      2.00000
    122     -11.1646      2.00000
    123     -11.1372      2.00000
    124     -11.1260      2.00000
    125     -11.1096      2.00000
    126     -11.0185      2.00000
    127     -11.0167      2.00000
    128     -11.0009      2.00000
    129     -11.0009      2.00000
    130     -10.9853      2.00000
    131     -10.9508      2.00000
    132     -10.9228      2.00000
    133     -10.8685      2.00000
    134     -10.8657      2.00000
    135     -10.7958      2.00000
    136     -10.7849      2.00000
    137     -10.4396      2.00000
    138     -10.3222      2.00000
    139     -10.2589      2.00000
    140     -10.1749      2.00000
    141     -10.1376      2.00000
    142     -10.0826      2.00000
    143     -10.0733      2.00000
    144      -9.8725      2.00000
    145      -9.8402      2.00000
    146      -9.6125      2.00000
    147      -9.4802      2.00000
    148      -9.4706      2.00000
    149      -9.0980      2.00000
    150      -9.0835      2.00000
    151      -8.9725      2.00000
    152      -8.9200      2.00000
    153      -8.8848      2.00000
    154      -8.8663      2.00000
    155      -8.8327      2.00000
    156      -8.7416      2.00000
    157      -8.6682      2.00000
    158      -8.6049      2.00000
    159      -8.5207      2.00000
    160      -8.4858      2.00000
    161      -8.4635      2.00000
    162      -8.3441      2.00000
    163      -8.3277      2.00000
    164      -8.3101      2.00000
    165      -8.3060      2.00000
    166      -8.2783      2.00000
    167      -8.2368      2.00000
    168      -8.1635      2.00000
    169      -8.1458      2.00000
    170      -8.1340      2.00000
    171      -8.1293      2.00000
    172      -8.0990      2.00000
    173      -8.0592      2.00000
    174      -8.0591      2.00000
    175      -7.9814      2.00000
    176      -7.9433      2.00000
    177      -7.9294      2.00000
    178      -7.9233      2.00000
    179      -7.8133      2.00000
    180      -7.6767      2.00000
    181      -7.6470      2.00000
    182      -7.6145      2.00000
    183      -7.6130      2.00000
    184      -7.5702      2.00000
    185      -7.5585      2.00000
    186      -7.5251      2.00000
    187      -7.4936      2.00000
    188      -7.4878      2.00000
    189      -7.4596      2.00000
    190      -7.4506      2.00000
    191      -7.4340      2.00000
    192      -7.3860      2.00000
    193      -7.3759      2.00000
    194      -7.3356      2.00000
    195      -7.3138      2.00000
    196      -7.3072      2.00000
    197      -7.2701      2.00000
    198      -7.2650      2.00000
    199      -7.2040      2.00000
    200      -6.7741      2.00000
    201      -6.7142      2.00000
    202      -6.6881      2.00000
    203      -6.6419      2.00000
    204      -6.5807      2.00000
    205      -6.5780      2.00000
    206      -6.5562      2.00000
    207      -6.4608      2.00000
    208      -6.4279      2.00000
    209      -6.4051      2.00000
    210      -6.3191      2.00000
    211      -6.2248      2.00000
    212      -6.1835      2.00000
    213      -6.1790      2.00000
    214      -6.1381      2.00000
    215      -6.1080      2.00000
    216      -6.0850      2.00000
    217      -6.0105      2.00000
    218      -5.9941      2.00000
    219      -5.9832      2.00000
    220      -5.9756      2.00000
    221      -5.9045      2.00000
    222      -5.8123      2.00000
    223      -5.6837      2.00000
    224      -5.6146      2.00000
    225      -5.5668      2.00000
    226      -5.4748      2.00000
    227      -5.4274      2.00000
    228      -5.4122      2.00000
    229      -5.3403      2.00000
    230      -5.2830      2.00000
    231      -5.2416      2.00000
    232      -5.2158      2.00000
    233      -5.1671      2.00000
    234      -5.1119      2.00000
    235      -5.1068      2.00000
    236      -4.8985      2.00000
    237      -4.7998      2.00000
    238      -4.7907      2.00000
    239      -4.7591      2.00000
    240      -4.6940      2.00000
    241      -4.6196      2.00000
    242      -4.6068      2.00000
    243      -4.5716      2.00000
    244      -4.5680      2.00000
    245      -4.5416      2.00000
    246      -4.5304      2.00000
    247      -4.4976      2.00000
    248      -4.3992      2.00000
    249      -4.3322      2.00000
    250      -4.3029      2.00000
    251      -4.2226      2.00000
    252      -4.2205      2.00000
    253      -4.1576      2.00000
    254      -4.1333      2.00000
    255      -4.1300      2.00000
    256      -4.1084      2.00000
    257      -4.0901      2.00000
    258      -4.0844      2.00000
    259      -4.0336      2.00000
    260      -4.0009      2.00000
    261      -3.9995      2.00000
    262      -3.9549      2.00000
    263      -3.9242      2.00000
    264      -3.8695      2.00000
    265      -3.8565      2.00000
    266      -3.7903      2.00000
    267      -3.7332      2.00000
    268      -3.5762      2.00000
    269      -2.6361      2.00000
    270      -2.6084      2.00000
    271      -2.3904      2.00000
    272      -2.3885      2.00000
    273      -2.3708      2.00000
    274      -2.3676      2.00000
    275      -2.2993      2.00000
    276      -2.2703      1.99998
    277      -2.1812      1.92488
    278      -2.1665      1.82681
    279      -2.1552      1.70396
    280      -2.1374      1.41079
    281      -2.1086      0.78480
    282      -1.2801      0.00000
    283      -0.9875      0.00000
    284      -0.6385      0.00000
    285      -0.4313      0.00000
    286      -0.2045      0.00000
    287       0.3323      0.00000
    288       0.5788      0.00000
    289       0.7674      0.00000
    290       0.9364      0.00000
    291       0.9457      0.00000
    292       0.9797      0.00000
    293       1.2360      0.00000
    294       1.3499      0.00000
    295       1.4735      0.00000
    296       1.5146      0.00000
    297       1.5439      0.00000
    298       1.6281      0.00000
    299       1.7457      0.00000
    300       1.8742      0.00000
    301       1.9461      0.00000
    302       2.1104      0.00000
    303       2.1172      0.00000
    304       2.1829      0.00000
    305       2.2387      0.00000
    306       2.3401      0.00000
    307       2.3900      0.00000
    308       2.4332      0.00000
    309       2.4983      0.00000
    310       2.5210      0.00000
    311       2.6257      0.00000
    312       2.6866      0.00000
    313       2.6998      0.00000
    314       2.7381      0.00000
    315       2.7900      0.00000
    316       2.8250      0.00000
    317       2.8446      0.00000
    318       2.8529      0.00000
    319       2.8946      0.00000
    320       2.9372      0.00000
    321       2.9733      0.00000
    322       3.0351      0.00000
    323       3.0566      0.00000
    324       3.0757      0.00000
    325       3.1276      0.00000
    326       3.1323      0.00000
    327       3.1350      0.00000
    328       3.1882      0.00000
    329       3.2507      0.00000
    330       3.2805      0.00000
    331       3.3345      0.00000
    332       3.3883      0.00000
    333       3.4384      0.00000
    334       3.4849      0.00000
    335       3.4924      0.00000
    336       3.5581      0.00000
    337       3.5842      0.00000
    338       3.6011      0.00000
    339       3.6201      0.00000
    340       3.7192      0.00000
    341       3.7296      0.00000
    342       3.7662      0.00000
    343       3.7948      0.00000
    344       3.8260      0.00000
    345       3.8530      0.00000
    346       3.8896      0.00000
    347       3.9232      0.00000
    348       3.9715      0.00000
    349       3.9754      0.00000
    350       4.0243      0.00000
    351       4.0654      0.00000
    352       4.1233      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.319   0.000  -0.002   0.003   0.000  -0.001   0.002
 -0.319  -1.849   0.000  -0.001   0.004   0.000  -0.001   0.004
  0.000   0.000 -17.287  -0.000  -0.000 -17.022  -0.000  -0.000
 -0.002  -0.001  -0.000 -17.302  -0.002  -0.000 -17.036  -0.002
  0.003   0.004  -0.000  -0.002 -17.305  -0.000  -0.002 -17.039
  0.000   0.000 -17.022  -0.000  -0.000 -16.753  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.036  -0.002  -0.000 -16.767  -0.002
  0.002   0.004  -0.000  -0.002 -17.039  -0.000  -0.002 -16.770
 -0.000  -0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.002   0.000  -0.000  -0.002   0.000  -0.000
 -0.002  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.002  -0.000  -0.000   0.003  -0.001  -0.000   0.003  -0.001
 -0.007  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.024   0.059   0.000   0.025  -0.060   0.000   0.000   0.002   0.001   0.005
 -0.007   0.182   0.000   0.005  -0.155   0.000   0.007   0.120   0.000   0.000  -0.008  -0.008  -0.015
  0.000   0.000   3.821   0.000   0.000  -1.703   0.000   0.000  -0.063   0.039   0.000   0.000   0.000
 -0.024   0.005   0.000   2.725  -0.272   0.000  -0.774   0.244   0.000   0.000   0.000  -0.013  -0.035
  0.059  -0.155   0.000  -0.272   2.551   0.000   0.244  -0.638   0.000   0.000   0.028  -0.025   0.003
  0.000   0.000  -1.703   0.000   0.000   1.600   0.000   0.000   0.051  -0.032   0.000   0.000   0.000
  0.025   0.007   0.000  -0.774   0.244   0.000   0.833  -0.217   0.000   0.000   0.004   0.007   0.030
 -0.060   0.120   0.000   0.244  -0.638   0.000  -0.217   0.734   0.000   0.000  -0.022   0.024  -0.008
  0.000   0.000  -0.063   0.000   0.000   0.051   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.039   0.000   0.000  -0.032   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000   0.000   0.028   0.000   0.004  -0.022   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.008   0.000  -0.013  -0.025   0.000   0.007   0.024   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.015   0.000  -0.035   0.003   0.000   0.030  -0.008   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195835
  Edisp (eV):   -8.47101

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   93373.63408 91643.10370************    -0.00000    -0.00000    95.93462
  Hartree102433.88984101381.46392-90111.35373    -0.00000    -0.00000   175.73962
  E(xc)   -2501.59453 -2504.99739 -2504.49247     0.00000    -0.00000     0.97001
  Local  ************************185932.78483    -0.00000     0.00000  -263.57710
  n-local  -661.45693  -675.77424  -673.09257     0.00000    -0.00000   -11.06785
  augment   148.14617   160.85896   161.08536     0.00000     0.00000    -1.47888
  Kinetic 10099.83186 10312.33061 10273.80895    -0.00000     0.00000     6.45794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.56467    -8.84207    -7.17770    -0.00000     0.00000     0.28579
  -------------------------------------------------------------------------------------
  Total       7.39384     6.43523    -4.71760     0.00000     0.00000     3.26415
  in kB       3.21516     2.79831    -2.05141     0.00000     0.00000     1.41939
  external pressure =        1.32 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.140E+03 -.110E-11 0.891E+03   -.138E+03 0.414E-13 -.892E+03   -.151E+01 0.000E+00 0.525E+00   -.871E-01 -.609E-12 -.332E-01
   -.147E+03 0.663E-11 -.637E+02   0.147E+03 -.108E-12 0.601E+02   0.732E+00 0.000E+00 0.355E+01   0.203E-01 -.646E-12 -.153E+00
   0.733E+02 -.786E+02 0.143E+03   -.732E+02 0.781E+02 -.146E+03   -.545E-01 0.391E+00 0.306E+01   -.536E-02 0.517E-01 -.217E+00
   0.733E+02 0.786E+02 0.143E+03   -.732E+02 -.781E+02 -.146E+03   -.545E-01 -.391E+00 0.306E+01   -.536E-02 -.517E-01 -.217E+00
   -.110E+03 -.680E-12 0.843E+01   0.110E+03 -.440E-12 -.104E+02   -.806E+00 0.000E+00 0.204E+01   0.829E-02 0.922E-12 -.126E+00
   0.122E+03 -.258E-11 0.918E+03   -.121E+03 -.448E-13 -.920E+03   -.159E+01 0.000E+00 0.214E+01   0.173E+00 -.229E-12 -.179E+00
   -.588E+02 -.955E+02 0.809E+03   0.593E+02 0.955E+02 -.812E+03   -.651E+00 0.888E-01 0.294E+01   0.176E+00 -.124E+00 -.122E+00
   -.588E+02 0.955E+02 0.809E+03   0.593E+02 -.955E+02 -.812E+03   -.651E+00 -.888E-01 0.294E+01   0.176E+00 0.124E+00 -.122E+00
   0.480E+01 0.686E+01 0.860E+02   -.497E+01 -.663E+01 -.878E+02   0.199E+00 -.332E+00 0.169E+01   -.701E-02 0.153E-01 -.130E-01
   0.480E+01 -.686E+01 0.860E+02   -.497E+01 0.663E+01 -.878E+02   0.199E+00 0.332E+00 0.169E+01   -.701E-02 -.153E-01 -.130E-01
   0.105E+02 0.171E+02 -.223E+03   -.106E+02 -.162E+02 0.222E+03   -.299E-01 -.906E+00 0.991E+00   -.514E-02 0.270E-01 -.244E-01
   0.105E+02 -.171E+02 -.223E+03   -.106E+02 0.162E+02 0.222E+03   -.299E-01 0.906E+00 0.991E+00   -.514E-02 -.270E-01 -.244E-01
   0.210E+02 0.250E-12 -.216E+03   -.206E+02 -.142E-12 0.217E+03   -.648E-01 0.000E+00 -.679E+00   -.243E-02 0.108E-12 -.981E-02
   0.310E+02 0.455E-12 -.280E+03   -.314E+02 -.249E-12 0.279E+03   0.379E+00 0.000E+00 0.114E+01   0.207E-01 -.135E-12 -.393E-01
   -.653E-01 -.178E+02 -.177E+03   0.155E+00 0.171E+02 0.178E+03   -.216E+00 0.627E+00 -.922E+00   0.208E-02 0.148E-01 -.182E-01
   -.653E-01 0.178E+02 -.177E+03   0.155E+00 -.171E+02 0.178E+03   -.216E+00 -.627E+00 -.922E+00   0.208E-02 -.148E-01 -.182E-01
   0.114E+02 0.133E+02 -.351E+03   -.884E+01 -.140E+02 0.343E+03   -.253E+01 0.485E+00 0.717E+01   -.105E-01 0.328E-01 -.653E-01
   0.114E+02 -.133E+02 -.351E+03   -.884E+01 0.140E+02 0.343E+03   -.253E+01 -.485E+00 0.717E+01   -.105E-01 -.328E-01 -.653E-01
   0.203E+02 -.147E+02 -.385E+03   -.175E+02 0.156E+02 0.381E+03   -.259E+01 -.114E+01 0.355E+01   0.260E-01 0.672E-01 -.107E+00
   0.203E+02 0.147E+02 -.385E+03   -.175E+02 -.156E+02 0.381E+03   -.259E+01 0.114E+01 0.355E+01   0.260E-01 -.672E-01 -.107E+00
   0.263E+01 -.309E+01 0.743E+03   -.303E+01 0.301E+01 -.748E+03   0.278E+00 -.171E+00 0.497E+01   -.246E-01 -.188E-01 0.198E-01
   0.263E+01 0.309E+01 0.743E+03   -.303E+01 -.301E+01 -.748E+03   0.278E+00 0.171E+00 0.497E+01   -.246E-01 0.188E-01 0.198E-01
   0.185E+01 0.414E+02 0.698E+03   -.251E+01 -.407E+02 -.701E+03   0.619E+00 -.586E+00 0.264E+01   0.381E-01 -.248E-01 -.210E+00
   0.185E+01 -.414E+02 0.698E+03   -.251E+01 0.407E+02 -.701E+03   0.619E+00 0.586E+00 0.264E+01   0.381E-01 0.248E-01 -.210E+00
   0.102E+03 0.304E-12 0.270E+02   -.102E+03 -.230E-12 -.272E+02   -.307E+00 0.000E+00 0.187E+00   0.879E-02 -.482E-12 -.127E+00
   -.701E+02 -.211E-11 -.688E+03   0.706E+02 -.525E-12 0.688E+03   -.367E+00 0.000E+00 -.442E-01   -.474E-01 -.376E-12 -.704E-01
   -.532E+02 -.946E+02 -.190E+03   0.535E+02 0.946E+02 0.190E+03   -.253E+00 0.113E+00 0.967E+00   0.127E-01 0.297E-01 -.982E-01
   -.532E+02 0.946E+02 -.190E+03   0.535E+02 -.946E+02 0.190E+03   -.253E+00 -.113E+00 0.967E+00   0.127E-01 -.297E-01 -.982E-01
   0.337E+02 0.236E-11 0.240E+03   -.317E+02 -.853E-13 -.243E+03   -.197E+01 0.000E+00 0.344E+01   -.266E-01 0.537E-12 -.136E+00
   0.206E+02 0.106E-11 0.640E+03   -.211E+02 -.435E-13 -.641E+03   0.433E+00 0.000E+00 0.575E+00   0.505E-02 0.652E-13 -.900E-01
   -.747E+01 -.723E+02 0.355E+03   0.703E+01 0.725E+02 -.356E+03   0.420E+00 -.185E+00 0.984E+00   -.248E-01 -.639E-01 -.122E+00
   -.747E+01 0.723E+02 0.355E+03   0.703E+01 -.725E+02 -.356E+03   0.420E+00 0.185E+00 0.984E+00   -.248E-01 0.639E-01 -.122E+00
   -.282E+02 -.214E+03 -.774E+03   0.291E+02 0.243E+03 0.804E+03   -.859E+00 -.288E+02 -.299E+02   0.244E-01 0.678E-01 -.648E-01
   -.282E+02 0.214E+03 -.774E+03   0.291E+02 -.243E+03 0.804E+03   -.859E+00 0.288E+02 -.299E+02   0.244E-01 -.678E-01 -.648E-01
   -.370E+02 0.263E+03 -.614E+03   0.373E+02 -.298E+03 0.631E+03   -.191E+00 0.350E+02 -.175E+02   -.169E-01 0.509E-01 -.648E-01
   -.370E+02 -.263E+03 -.614E+03   0.373E+02 0.298E+03 0.631E+03   -.191E+00 -.350E+02 -.175E+02   -.169E-01 -.509E-01 -.648E-01
   0.266E+03 -.304E+02 -.298E+03   -.305E+03 0.386E+02 0.286E+03   0.390E+02 -.828E+01 0.122E+02   -.723E-02 0.278E-01 -.650E-01
   0.266E+03 0.304E+02 -.298E+03   -.305E+03 -.386E+02 0.286E+03   0.390E+02 0.828E+01 0.122E+02   -.723E-02 -.278E-01 -.650E-01
   -.506E+02 -.176E+03 -.631E+03   0.639E+02 0.201E+03 0.649E+03   -.133E+02 -.248E+02 -.175E+02   -.117E-01 0.230E-01 -.486E-01
   -.506E+02 0.176E+03 -.631E+03   0.639E+02 -.201E+03 0.649E+03   -.133E+02 0.248E+02 -.175E+02   -.117E-01 -.230E-01 -.486E-01
   -.401E+02 0.192E+03 -.608E+03   0.521E+02 -.225E+03 0.621E+03   -.121E+02 0.332E+02 -.133E+02   0.659E-01 0.605E-01 -.143E+00
   -.401E+02 -.192E+03 -.608E+03   0.521E+02 0.225E+03 0.621E+03   -.121E+02 -.332E+02 -.133E+02   0.659E-01 -.605E-01 -.143E+00
   0.260E+03 0.135E+02 -.313E+03   -.300E+03 -.170E+02 0.298E+03   0.397E+02 0.349E+01 0.156E+02   0.207E-02 0.682E-01 -.112E+00
   0.260E+03 -.135E+02 -.313E+03   -.300E+03 0.170E+02 0.298E+03   0.397E+02 -.349E+01 0.156E+02   0.207E-02 -.682E-01 -.112E+00
   -.122E+03 -.222E+02 0.910E+02   0.146E+03 0.240E+02 -.139E+03   -.243E+02 -.169E+01 0.487E+02   -.780E-02 0.328E-01 -.812E-01
   -.122E+03 0.222E+02 0.910E+02   0.146E+03 -.240E+02 -.139E+03   -.243E+02 0.169E+01 0.487E+02   -.780E-02 -.328E-01 -.812E-01
   -.142E+03 -.294E+02 0.460E+02   0.168E+03 0.339E+02 -.895E+02   -.266E+02 -.452E+01 0.439E+02   0.174E-01 0.466E-01 -.990E-01
   -.142E+03 0.294E+02 0.460E+02   0.168E+03 -.339E+02 -.895E+02   -.266E+02 0.452E+01 0.439E+02   0.174E-01 -.466E-01 -.990E-01
   0.985E+02 0.191E-11 -.552E+03   -.752E+02 -.151E-11 0.570E+03   -.231E+02 0.000E+00 -.172E+02   -.697E-01 -.566E-12 -.214E+00
   0.113E+02 0.923E+02 0.581E+00   -.112E+02 -.529E+02 -.172E+01   -.176E+00 -.396E+02 0.110E+01   -.154E-01 0.371E-01 -.879E-01
   0.113E+02 -.923E+02 0.581E+00   -.112E+02 0.529E+02 -.172E+01   -.176E+00 0.396E+02 0.110E+01   -.154E-01 -.371E-01 -.879E-01
   -.949E+02 -.488E+02 -.791E+03   0.111E+03 0.343E+02 0.821E+03   -.158E+02 0.145E+02 -.302E+02   -.230E-02 0.529E-01 -.414E-01
   -.949E+02 0.488E+02 -.791E+03   0.111E+03 -.343E+02 0.821E+03   -.158E+02 -.145E+02 -.302E+02   -.230E-02 -.529E-01 -.414E-01
   -.110E+03 -.234E+01 -.675E+03   0.117E+03 0.328E+02 0.682E+03   -.765E+01 -.308E+02 -.719E+01   0.645E-02 0.451E-01 -.479E-01
   -.110E+03 0.234E+01 -.675E+03   0.117E+03 -.328E+02 0.682E+03   -.765E+01 0.308E+02 -.719E+01   0.645E-02 -.451E-01 -.479E-01
   0.762E+01 0.514E+02 0.112E+03   -.274E+02 -.378E+02 -.143E+03   0.199E+02 -.138E+02 0.306E+02   0.169E-01 0.323E-01 -.886E-01
   0.762E+01 -.514E+02 0.112E+03   -.274E+02 0.378E+02 -.143E+03   0.199E+02 0.138E+02 0.306E+02   0.169E-01 -.323E-01 -.886E-01
   0.441E+00 0.652E-12 0.564E+03   -.197E+02 -.109E-13 -.606E+03   0.194E+02 0.000E+00 0.413E+02   0.404E-01 -.204E-12 -.668E-01
   0.180E+02 -.261E+03 0.900E+03   -.228E+02 0.304E+03 -.921E+03   0.464E+01 -.426E+02 0.210E+02   0.280E-01 -.179E+00 -.930E-03
   0.180E+02 0.261E+03 0.900E+03   -.228E+02 -.304E+03 -.921E+03   0.464E+01 0.426E+02 0.210E+02   0.280E-01 0.179E+00 -.930E-03
   -.519E+01 0.327E+03 0.713E+03   0.267E+01 -.372E+03 -.710E+03   0.262E+01 0.451E+02 -.282E+01   -.372E-01 -.980E-01 -.128E-01
   -.519E+01 -.327E+03 0.713E+03   0.267E+01 0.372E+03 -.710E+03   0.262E+01 -.451E+02 -.282E+01   -.372E-01 0.980E-01 -.128E-01
   -.234E+03 -.727E+02 0.980E+03   0.274E+03 0.827E+02 -.101E+04   -.399E+02 -.982E+01 0.279E+02   0.794E-01 -.352E-01 -.297E-01
   -.234E+03 0.727E+02 0.980E+03   0.274E+03 -.827E+02 -.101E+04   -.399E+02 0.982E+01 0.279E+02   0.794E-01 0.352E-01 -.297E-01
   0.246E+03 -.754E+02 0.955E+03   -.288E+03 0.881E+02 -.981E+03   0.413E+02 -.123E+02 0.266E+02   -.108E+00 -.480E-01 -.174E-01
   0.246E+03 0.754E+02 0.955E+03   -.288E+03 -.881E+02 -.981E+03   0.413E+02 0.123E+02 0.266E+02   -.108E+00 0.480E-01 -.174E-01
   0.401E+02 0.206E+03 0.100E+04   -.481E+02 -.237E+03 -.104E+04   0.780E+01 0.308E+02 0.360E+02   0.368E-01 0.506E-01 0.600E-01
   0.401E+02 -.206E+03 0.100E+04   -.481E+02 0.237E+03 -.104E+04   0.780E+01 -.308E+02 0.360E+02   0.368E-01 -.506E-01 0.600E-01
   -.227E+03 0.104E+03 0.656E+03   0.268E+03 -.107E+03 -.656E+03   -.407E+02 0.341E+01 0.353E+00   -.177E+00 -.571E-01 -.109E+00
   -.227E+03 -.104E+03 0.656E+03   0.268E+03 0.107E+03 -.656E+03   -.407E+02 -.341E+01 0.353E+00   -.177E+00 0.571E-01 -.109E+00
   -.188E-01 -.193E+03 0.281E+03   0.176E+01 0.217E+03 -.253E+03   -.165E+01 -.242E+02 -.281E+02   -.130E-01 -.559E-02 0.248E-02
   -.188E-01 0.193E+03 0.281E+03   0.176E+01 -.217E+03 -.253E+03   -.165E+01 0.242E+02 -.281E+02   -.130E-01 0.559E-02 0.248E-02
   0.161E+03 0.107E+03 0.303E+03   -.185E+03 -.113E+03 -.271E+03   0.242E+02 0.616E+01 -.314E+02   0.112E+00 -.193E-01 -.236E+00
   0.161E+03 -.107E+03 0.303E+03   -.185E+03 0.113E+03 -.271E+03   0.242E+02 -.616E+01 -.314E+02   0.112E+00 0.193E-01 -.236E+00
   0.125E+02 0.350E-11 -.857E+03   -.416E+02 -.126E-12 0.834E+03   0.288E+02 0.000E+00 0.225E+02   0.156E+00 -.739E-13 -.275E-01
   0.432E+02 -.765E-12 -.818E+03   -.158E+02 -.185E-12 0.836E+03   -.277E+02 0.000E+00 -.184E+02   0.296E-02 0.995E-14 -.658E-02
   -.434E+02 -.178E-11 -.840E+03   0.183E+02 -.517E-12 0.813E+03   0.256E+02 0.000E+00 0.263E+02   -.204E-01 -.111E-12 0.794E-03
   -.393E+02 0.683E+02 0.344E+03   0.207E+02 -.390E+02 -.350E+03   0.186E+02 -.293E+02 0.621E+01   0.391E-01 -.495E-01 -.693E-01
   -.393E+02 -.683E+02 0.344E+03   0.207E+02 0.390E+02 -.350E+03   0.186E+02 0.293E+02 0.621E+01   0.391E-01 0.495E-01 -.693E-01
   0.873E+01 0.135E+02 -.816E+03   0.124E+02 -.322E+02 0.794E+03   -.210E+02 0.190E+02 0.213E+02   0.129E-01 0.477E-01 -.202E-01
   0.873E+01 -.135E+02 -.816E+03   0.124E+02 0.322E+02 0.794E+03   -.210E+02 -.190E+02 0.213E+02   0.129E-01 -.477E-01 -.202E-01
   0.184E+02 -.176E+02 -.827E+03   -.745E+01 0.457E+02 0.816E+03   -.106E+02 -.282E+02 0.115E+02   -.875E-01 0.173E+00 -.212E-01
   0.184E+02 0.176E+02 -.827E+03   -.745E+01 -.457E+02 0.816E+03   -.106E+02 0.282E+02 0.115E+02   -.875E-01 -.173E+00 -.212E-01
   -.109E+02 0.733E+02 0.299E+03   0.591E+01 -.527E+02 -.272E+03   0.512E+01 -.207E+02 -.275E+02   -.765E-01 -.479E-01 -.109E+00
   -.109E+02 -.733E+02 0.299E+03   0.591E+01 0.527E+02 -.272E+03   0.512E+01 0.207E+02 -.275E+02   -.765E-01 0.479E-01 -.109E+00
   0.425E+02 -.170E-11 -.296E+03   -.178E+02 -.171E-12 0.266E+03   -.246E+02 0.000E+00 0.306E+02   0.168E-02 0.873E-12 -.612E-01
   0.190E+02 -.673E-13 0.671E+01   -.183E+02 -.168E-12 -.136E+02   -.808E+00 0.000E+00 0.679E+01   -.310E-02 -.970E-13 -.274E-01
   0.796E+02 0.343E-12 -.106E+03   -.870E+02 -.250E-12 0.108E+03   0.756E+01 0.000E+00 -.199E+01   -.175E-01 -.749E-13 -.234E-01
   0.432E+02 0.489E+02 0.327E+02   -.482E+02 -.519E+02 -.353E+02   0.519E+01 0.305E+01 0.258E+01   -.435E-02 0.634E-02 -.152E-01
   0.432E+02 -.489E+02 0.327E+02   -.482E+02 0.519E+02 -.353E+02   0.519E+01 -.305E+01 0.258E+01   -.435E-02 -.634E-02 -.152E-01
   -.382E+02 0.798E+02 -.500E+02   0.431E+02 -.854E+02 0.537E+02   -.486E+01 0.553E+01 -.383E+01   -.232E-02 0.483E-02 -.135E-01
   -.382E+02 -.798E+02 -.500E+02   0.431E+02 0.854E+02 0.537E+02   -.486E+01 -.553E+01 -.383E+01   -.232E-02 -.483E-02 -.135E-01
   -.475E+02 -.324E+02 -.527E+02   0.511E+02 0.338E+02 0.478E+02   -.369E+01 -.130E+01 0.488E+01   0.110E-02 0.673E-02 -.981E-02
   -.475E+02 0.324E+02 -.527E+02   0.511E+02 -.338E+02 0.478E+02   -.369E+01 0.130E+01 0.488E+01   0.110E-02 -.673E-02 -.981E-02
   0.308E+02 -.442E+02 -.114E+03   -.373E+02 0.483E+02 0.112E+03   0.649E+01 -.406E+01 0.130E+01   -.626E-03 0.613E-02 -.660E-02
   0.308E+02 0.442E+02 -.114E+03   -.373E+02 -.483E+02 0.112E+03   0.649E+01 0.406E+01 0.130E+01   -.626E-03 -.613E-02 -.660E-02
   -.635E+02 0.473E+02 -.878E+02   0.688E+02 -.521E+02 0.868E+02   -.537E+01 0.499E+01 0.102E+01   -.154E-02 0.606E-02 -.955E-02
   -.635E+02 -.473E+02 -.878E+02   0.688E+02 0.521E+02 0.868E+02   -.537E+01 -.499E+01 0.102E+01   -.154E-02 -.606E-02 -.955E-02
   0.336E+02 0.395E+02 -.123E+03   -.401E+02 -.436E+02 0.123E+03   0.665E+01 0.409E+01 -.320E+00   0.775E-02 0.906E-02 -.105E-01
   0.336E+02 -.395E+02 -.123E+03   -.401E+02 0.436E+02 0.123E+03   0.665E+01 -.409E+01 -.320E+00   0.775E-02 -.906E-02 -.105E-01
   -.397E+01 0.771E+02 0.567E+01   0.525E+01 -.845E+02 -.466E+01   -.132E+01 0.743E+01 -.103E+01   0.196E-02 0.479E-02 -.147E-01
   -.397E+01 -.771E+02 0.567E+01   0.525E+01 0.845E+02 -.466E+01   -.132E+01 -.743E+01 -.103E+01   0.196E-02 -.479E-02 -.147E-01
   -.348E+02 -.335E+02 -.505E+02   0.385E+02 0.375E+02 0.566E+02   -.385E+01 -.397E+01 -.617E+01   0.250E-02 0.674E-02 -.153E-01
   -.348E+02 0.335E+02 -.505E+02   0.385E+02 -.375E+02 0.566E+02   -.385E+01 0.397E+01 -.617E+01   0.250E-02 -.674E-02 -.153E-01
   0.348E+02 -.212E-12 -.568E+01   -.386E+02 -.356E-14 0.130E+02   0.368E+01 0.000E+00 -.722E+01   0.513E-02 -.358E-13 -.129E-01
   -.762E+02 -.729E-12 0.707E+02   0.840E+02 -.315E-14 -.692E+02   -.793E+01 0.000E+00 -.152E+01   0.240E-02 -.343E-13 -.130E-01
   -.266E+01 0.397E-12 -.226E+03   0.274E+01 -.136E-13 0.235E+03   -.672E-01 0.000E+00 -.845E+01   0.208E-01 0.237E-13 0.104E-01
   -.744E+02 0.198E-12 -.113E+03   0.816E+02 -.167E-13 0.110E+03   -.710E+01 0.000E+00 0.270E+01   0.121E-01 -.266E-13 -.628E-02
   0.461E+01 -.204E-12 -.156E+03   -.334E+01 -.327E-13 0.164E+03   -.133E+01 0.000E+00 -.824E+01   0.243E-03 0.110E-12 -.891E-02
   0.709E+01 0.212E-12 -.221E+03   -.878E+01 -.527E-13 0.230E+03   0.165E+01 0.000E+00 -.843E+01   -.161E-02 -.609E-13 0.165E-02
   0.954E+02 -.832E-13 -.111E+03   -.103E+03 -.281E-13 0.110E+03   0.800E+01 0.000E+00 0.173E+01   0.702E-03 0.245E-13 -.284E-02
   -.946E+02 -.602E-13 -.128E+03   0.102E+03 -.109E-12 0.127E+03   -.812E+01 0.000E+00 0.135E+01   -.507E-03 0.239E-14 -.104E-02
   -.693E+02 0.247E+02 -.803E+01   0.761E+02 -.258E+02 0.130E+02   -.673E+01 0.105E+01 -.503E+01   0.644E-02 -.642E-02 -.158E-01
   -.693E+02 -.247E+02 -.803E+01   0.761E+02 0.258E+02 0.130E+02   -.673E+01 -.105E+01 -.503E+01   0.644E-02 0.642E-02 -.158E-01
   0.361E+01 0.735E+02 0.118E+03   -.480E+01 -.801E+02 -.122E+03   0.132E+01 0.648E+01 0.428E+01   0.630E-02 -.782E-02 -.113E-01
   0.361E+01 -.735E+02 0.118E+03   -.480E+01 0.801E+02 -.122E+03   0.132E+01 -.648E+01 0.428E+01   0.630E-02 0.782E-02 -.113E-01
   0.616E+02 0.225E+02 -.197E+03   -.675E+02 -.252E+02 0.203E+03   0.589E+01 0.274E+01 -.543E+01   0.217E-02 0.820E-02 -.714E-04
   0.616E+02 -.225E+02 -.197E+03   -.675E+02 0.252E+02 0.203E+03   0.589E+01 -.274E+01 -.543E+01   0.217E-02 -.820E-02 -.714E-04
   -.337E+01 -.577E+02 -.149E+03   0.505E+01 0.650E+02 0.151E+03   -.161E+01 -.730E+01 -.111E+01   0.735E-03 0.463E-02 -.218E-02
   -.337E+01 0.577E+02 -.149E+03   0.505E+01 -.650E+02 0.151E+03   -.161E+01 0.730E+01 -.111E+01   0.735E-03 -.463E-02 -.218E-02
   0.742E+02 0.244E+02 -.171E+03   -.815E+02 -.268E+02 0.174E+03   0.723E+01 0.227E+01 -.326E+01   -.198E-01 0.146E-01 0.431E-02
   0.742E+02 -.244E+02 -.171E+03   -.815E+02 0.268E+02 0.174E+03   0.723E+01 -.227E+01 -.326E+01   -.198E-01 -.146E-01 0.431E-02
   -.455E+02 0.555E+02 -.159E+03   0.500E+02 -.606E+02 0.160E+03   -.463E+01 0.502E+01 -.147E+01   -.807E-02 0.238E-01 0.371E-02
   -.455E+02 -.555E+02 -.159E+03   0.500E+02 0.606E+02 0.160E+03   -.463E+01 -.502E+01 -.147E+01   -.807E-02 -.238E-01 0.371E-02
   -.332E+02 0.861E+02 0.848E+02   0.370E+02 -.931E+02 -.864E+02   -.379E+01 0.698E+01 0.167E+01   -.106E-01 -.543E-02 -.159E-01
   -.332E+02 -.861E+02 0.848E+02   0.370E+02 0.931E+02 -.864E+02   -.379E+01 -.698E+01 0.167E+01   -.106E-01 0.543E-02 -.159E-01
   0.158E+02 0.859E+01 0.110E+03   -.189E+02 -.806E+01 -.114E+03   0.318E+01 -.649E+00 0.434E+01   -.308E-01 -.921E-02 -.318E-01
   0.158E+02 -.859E+01 0.110E+03   -.189E+02 0.806E+01 -.114E+03   0.318E+01 0.649E+00 0.434E+01   -.308E-01 0.921E-02 -.318E-01
   0.201E+02 -.248E-13 -.218E+02   -.224E+02 -.146E-13 0.258E+02   0.228E+01 0.000E+00 -.379E+01   -.147E-02 0.120E-12 -.164E-01
   0.751E+02 -.267E-12 -.370E+02   -.828E+02 -.449E-13 0.355E+02   0.778E+01 0.000E+00 0.148E+01   0.714E-03 0.118E-12 -.123E-01
 -----------------------------------------------------------------------------------------------
   0.346E+02 0.657E-10 -.302E+03   -.313E-12 0.441E-14 0.379E-11   -.348E+02 0.000E+00 0.308E+03   0.219E+00 0.312E-11 -.675E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.38356      8.02780      1.22865         0.020509      0.000000     -0.061975
      4.92973      8.02780      5.61116         0.072636      0.000000      0.012213
      5.33470     12.95345      4.23658        -0.006809     -0.024572      0.093620
      5.33470      3.10215      4.23658        -0.006809      0.024572      0.093620
      0.61706      0.00000      5.36333        -0.080958      0.000000      0.006698
      3.22832      0.00000      1.13584         0.002998      0.000000     -0.228936
      2.70707      5.38896      1.72802        -0.035626     -0.077535     -0.073386
      2.70707     10.66664      1.72802        -0.035626      0.077535     -0.073386
      9.13663     11.77074      3.11432         0.032624     -0.047475      0.063192
      9.13663      4.28486      3.11432         0.032624      0.047475      0.063192
      1.06966     11.72047      8.62356        -0.126523     -0.027351      0.002499
      1.06966      4.33513      8.62356        -0.126523      0.027351      0.002499
      8.04885      0.00000      8.97211         0.262667      0.000000     -0.157317
      3.13310      8.02780      9.17057         0.034313      0.000000     -0.113833
      5.94432     12.35102      8.26204        -0.103126     -0.041067     -0.027084
      5.94432      3.70458      8.26204        -0.103126      0.041067     -0.027084
      8.51251     13.37288      7.14968         0.078010     -0.164018     -0.506978
      8.51251      2.68272      7.14968         0.078010      0.164018     -0.506978
      3.65969     10.84151      7.47494         0.212609     -0.212433     -0.300880
      3.65969      5.21409      7.47494         0.212609      0.212433     -0.300880
      9.21610      5.25895      0.58868        -0.166234     -0.265389      0.058396
      9.21610     10.79665      0.58868        -0.166234      0.265389      0.058396
      4.79995      2.96241      0.83798         0.001642      0.071220     -0.606256
      4.79995     13.09319      0.83798         0.001642     -0.071220     -0.606256
      1.89375      8.02780      5.22910        -0.112793      0.000000     -0.086605
      7.97439      8.02780      8.86422         0.171941      0.000000      0.082400
      2.86577     14.09903      6.31944         0.022082     -0.033014      0.061719
      2.86577      1.95657      6.31944         0.022082      0.033014      0.061719
      6.75582      0.00000      4.43849         0.066164      0.000000     -0.119204
      0.31219      0.00000      2.46973        -0.047806      0.000000     -0.158645
      5.65636      6.17832      3.40412        -0.045786     -0.089648     -0.040026
      5.65636      9.87728      3.40412        -0.045786      0.089648     -0.040026
      4.01807     11.89693      8.49476         0.040922      0.118588      0.153221
      4.01807      4.15867      8.49476         0.040922     -0.118588      0.153221
      8.86217     12.12232      7.92999         0.138892      0.136509      0.085800
      8.86217      3.93328      7.92999         0.138892     -0.136509      0.085800
      7.01949     13.41353      7.06140        -0.302968     -0.024023     -0.015039
      7.01949      2.64207      7.06140        -0.302968      0.024023     -0.015039
      8.88786     14.55300      8.04798         0.044964      0.270165      0.264774
      8.88786      1.50260      8.04798         0.044964     -0.270165      0.264774
      3.98796      9.51633      8.10989        -0.008115     -0.227092      0.039883
      3.98796      6.53927      8.10989        -0.008115      0.227092      0.039883
      2.18652     10.90096      7.25990        -0.079902      0.032386     -0.029449
      2.18652      5.15464      7.25990        -0.079902     -0.032386     -0.029449
      9.18106     13.46649      5.87960        -0.152247      0.061499      0.470214
      9.18106      2.58911      5.87960        -0.152247     -0.061499      0.470214
      4.45955     11.00473      6.26707        -0.186637      0.074934      0.282090
      4.45955      5.05087      6.26707        -0.186637     -0.074934      0.282090
      1.39669      8.02780      8.11896         0.114198      0.000000      0.322185
      7.94673     11.04193      4.81378        -0.046489     -0.154524     -0.094892
      7.94673      5.01367      4.81378        -0.046489      0.154524     -0.094892
      1.67587     13.60191      8.98738         0.121093      0.044267     -0.009643
      1.67587      2.45369      8.98738         0.121093     -0.044267     -0.009643
      6.47500     10.55335      8.85106        -0.170248     -0.195177      0.110589
      6.47500      5.50225      8.85106        -0.170248      0.195177      0.110589
      1.13879     10.88102      4.43504         0.120728     -0.129335      0.088782
      1.13879      5.17458      4.43504         0.120728      0.129335      0.088782
      3.18017      8.02780      2.21536         0.158551      0.000000      0.092508
      4.56237      4.31645      0.29050        -0.077527     -0.037062      0.075033
      4.56237     11.73915      0.29050        -0.077527      0.037062      0.075033
      9.15441      3.80259      0.94919         0.050575      0.055961      0.183304
      9.15441     12.25301      0.94919         0.050575     -0.055961      0.183304
      0.84309      5.55502     -0.14285         0.335442      0.143592     -0.140124
      0.84309     10.50058     -0.14285         0.335442     -0.143592     -0.140124
      8.02318      5.69888     -0.11765        -0.363932      0.313974     -0.189171
      8.02318     10.35672     -0.11765        -0.363932     -0.313974     -0.189171
      4.48677      1.93778     -0.18329        -0.107993      0.017170      0.265504
      4.48677     14.11782     -0.18329        -0.107993     -0.017170      0.265504
      6.24447      2.85251      1.19503         0.087156     -0.116854      0.143140
      6.24447     13.20309      1.19503         0.087156      0.116854      0.143140
      9.26278      5.94740      1.98640         0.110547      0.037067      0.245035
      9.26278     10.10820      1.98640         0.110547     -0.037067      0.245035
      3.95475      2.73933      2.07976        -0.050617     -0.087444      0.077156
      3.95475     13.31627      2.07976        -0.050617      0.087444      0.077156
      5.04940      8.02780     10.17474        -0.052348      0.000000      0.081491
      6.52086      0.00000     10.14026        -0.249858      0.000000     -0.397207
     -0.18627      0.00000     10.50121         0.487959      0.000000     -0.136322
      1.05111      2.92578      3.11029         0.038896     -0.057656      0.025682
      1.05111     13.12982      3.11029         0.038896      0.057656      0.025682
      5.99001     13.26443     10.07921         0.127577      0.273754     -0.116158
      5.99001      2.79117     10.07921         0.127577     -0.273754     -0.116158
      0.86702     10.64506     10.32242         0.198763      0.030698     -0.073900
      0.86702      5.41054     10.32242         0.198763     -0.030698     -0.073900
      7.77037      2.77889      3.13522         0.074763     -0.186663     -0.082634
      7.77037     13.27671      3.13522         0.074763      0.186663     -0.082634
      5.19603      0.00000      6.92167         0.091610      0.000000      0.067882
      1.49828      8.02780      7.11320        -0.106555      0.000000     -0.082070
      0.43927      8.02780      8.35651         0.090571      0.000000     -0.018242
      7.14668     10.54553      4.41770         0.146176      0.012306     -0.063028
      7.14668      5.51007      4.41770         0.146176     -0.012306     -0.063028
      8.49873     10.37467      5.25767         0.004007      0.005257     -0.093889
      8.49873      5.68093      5.25767         0.004007     -0.005257     -0.093889
      2.25815     13.82045      8.16058        -0.085495      0.013261     -0.035623
      2.25815      2.23515      8.16058        -0.085495     -0.013261     -0.035623
      0.84974     14.11704      8.80869        -0.028116      0.100194     -0.123976
      0.84974      1.93856      8.80869        -0.028116     -0.100194     -0.123976
      7.18618      9.86655      8.71150        -0.050669      0.189007     -0.010191
      7.18618      6.18905      8.71150        -0.050669     -0.189007     -0.010191
      5.63681     10.02419      8.88489         0.109536     -0.045899     -0.039285
      5.63681      6.03141      8.88489         0.109536      0.045899     -0.039285
      1.32139      9.91707      4.59109        -0.052514      0.109631     -0.044266
      1.32139      6.13853      4.59109        -0.052514     -0.109631     -0.044266
      1.59768     11.33584      5.16728        -0.121074     -0.004554     -0.051831
      1.59768      4.71976      5.16728        -0.121074      0.004554     -0.051831
      2.76117      8.02780      3.09885        -0.081610      0.000000      0.048584
      4.14016      8.02780      2.42614        -0.106140      0.000000     -0.023277
      5.08174      8.02780     11.14500         0.009429      0.000000      0.146158
      5.98494      8.02780      9.83771         0.056892      0.000000      0.032364
      5.33452      0.00000      7.87706        -0.028116      0.000000      0.168636
     -0.34966      0.00000     11.45659        -0.061033      0.000000      0.106522
      5.57681      0.00000      9.91728        -0.060767      0.000000      0.020052
      0.78515      0.00000     10.36124        -0.356783      0.000000      0.101352
      1.81916      2.78712      3.68675         0.059594     -0.084784     -0.087144
      1.81916     13.26848      3.68675         0.059594      0.084784     -0.087144
      0.90282      2.09755      2.59149         0.100082     -0.087124      0.051634
      0.90282     13.95805      2.59149         0.100082      0.087124      0.051634
      5.30983     12.97116     10.70828        -0.009888      0.037221      0.023095
      5.30983      3.08444     10.70828        -0.009888     -0.037221      0.023095
      6.17912     14.23115     10.23492         0.098107      0.022862      0.098876
      6.17912      1.82445     10.23492         0.098107     -0.022862      0.098876
      0.01324     10.36527     10.70743        -0.014488     -0.076055     -0.058271
      0.01324      5.69033     10.70743        -0.014488      0.076055     -0.058271
      1.52610      9.90640     10.53142        -0.139076     -0.034578     -0.038012
      1.52610      6.14920     10.53142        -0.139076      0.034578     -0.038012
      8.22951      1.93778      2.92636        -0.028668      0.044511      0.090617
      8.22951     14.11782      2.92636        -0.028668     -0.044511      0.090617
      7.14137      2.88418      2.30288         0.037244     -0.095341     -0.044698
      7.14137     13.17142      2.30288         0.037244      0.095341     -0.044698
      6.07484      0.00000      5.56848        -0.030912      0.000000      0.229201
      4.21847      0.00000      6.76794         0.072707      0.000000     -0.050655
 -----------------------------------------------------------------------------------
    total drift:                                0.008364      0.000000     -0.003552


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.2180143014 eV

  energy  without entropy=     -665.1442638022  energy(sigma->0) =     -665.18113905
 
 d Force = 0.4500265E-02[-0.194E-02, 0.109E-01]  d Energy = 0.2065342E-02 0.243E-02
 d Force = 0.8983068E+02[ 0.899E+02, 0.898E+02]  d Ewald  = 0.8983067E+02 0.123E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3189793E-01  (-0.6928270E+01)
 number of electron     559.9999900 magnetization 
 augmentation part       34.6140222 magnetization 

  free energy =  -0.656715337552E+03  energy without entropy=  -0.656646999038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3806262E+00  (-0.4018976E+00)
 number of electron     559.9999899 magnetization 
 augmentation part       34.4656561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2261
  0.2261

  free energy =  -0.657095963758E+03  energy without entropy=  -0.657040123340E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1867937E+00  (-0.3097201E+00)
 number of electron     559.9999900 magnetization 
 augmentation part       34.6609934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5239
  0.9082  0.1396

  free energy =  -0.656909170033E+03  energy without entropy=  -0.656854409084E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.5483658E-01  (-0.9071599E-02)
 number of electron     559.9999900 magnetization 
 augmentation part       34.5937827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6012
  0.1463  0.8287  0.8287

  free energy =  -0.656854333448E+03  energy without entropy=  -0.656785735586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4581445E-01  (-0.4746154E-01)
 number of electron     559.9999898 magnetization 
 augmentation part       34.7445916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  1.3864  1.0345  0.1409  0.1103

  free energy =  -0.656900147901E+03  energy without entropy=  -0.656851847471E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3247684E-01  (-0.3153390E-01)
 number of electron     559.9999899 magnetization 
 augmentation part       34.5320301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7365
  1.8877  0.9703  0.5697  0.1477  0.1070

  free energy =  -0.656867671062E+03  energy without entropy=  -0.656793405196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1256740E-01  (-0.5422927E-01)
 number of electron     559.9999900 magnetization 
 augmentation part       34.5969160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  2.0565  0.9367  0.5707  0.5707  0.1486  0.1085

  free energy =  -0.656855103667E+03  energy without entropy=  -0.656788789480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2782045E-02  (-0.2305635E-01)
 number of electron     559.9999899 magnetization 
 augmentation part       34.5807499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7478
  2.1703  0.9375  0.9375  0.4660  0.4660  0.1489  0.1086

  free energy =  -0.656852321622E+03  energy without entropy=  -0.656778923443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.4277877E-02  (-0.1003131E-01)
 number of electron     559.9999900 magnetization 
 augmentation part       34.5988248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.2506  1.0660  1.0660  0.6042  0.6042  0.3887  0.1489  0.1086

  free energy =  -0.656848043745E+03  energy without entropy=  -0.656777423343E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.6556294E-03  (-0.6570311E-03)
 number of electron     559.9999900 magnetization 
 augmentation part       34.5988248 magnetization 

  free energy =  -0.656847388115E+03  energy without entropy=  -0.656774975770E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4282       2 -39.2149       3 -38.5437       4 -38.5437       5 -39.0745
       6 -37.6759       7 -37.2904       8 -37.2904       9 -42.0380      10 -42.0380
      11 -44.9636      12 -44.9636      13 -45.1924      14 -44.4496      15 -44.9744
      16 -44.9744      17-100.1387      18-100.1387      19-100.0502      20-100.0502
      21 -96.2104      22 -96.2104      23 -96.2220      24 -96.2220      25 -97.5680
      26 -98.6743      27 -97.1729      28 -97.1729      29 -98.3936      30 -96.2569
      31 -96.0983      32 -96.0983      33 -79.7313      34 -79.7313      35 -79.9318
      36 -79.9318      37 -79.9140      38 -79.9140      39 -80.0787      40 -80.0787
      41 -79.7467      42 -79.7467      43 -79.8890      44 -79.8890      45 -79.2146
      46 -79.2146      47 -79.3125      48 -79.3125      49 -79.6997      50 -78.5113
      51 -78.5113      52 -80.2063      53 -80.2063      54 -80.5500      55 -80.5500
      56 -78.7557      57 -78.7557      58 -77.6390      59 -75.9274      60 -75.9274
      61 -76.1023      62 -76.1023      63 -75.9388      64 -75.9388      65 -75.8832
      66 -75.8832      67 -75.8720      68 -75.8720      69 -76.2238      70 -76.2238
      71 -76.1139      72 -76.1139      73 -76.0126      74 -76.0126      75 -80.8085
      76 -79.7421      77 -82.1970      78 -78.5202      79 -78.5202      80 -81.4297
      81 -81.4297      82 -81.3737      83 -81.3737      84 -77.5814      85 -77.5814
      86 -79.6889      87 -42.5215      88 -43.3244      89 -41.2609      90 -41.2609
      91 -42.6767      92 -42.6767      93 -42.6708      94 -42.6708      95 -43.8025
      96 -43.8025      97 -43.7741      98 -43.7741      99 -44.0474     100 -44.0474
     101 -42.1359     102 -42.1359     103 -42.7060     104 -42.7060     105 -41.6758
     106 -41.4200     107 -44.6546     108 -44.0874     109 -44.1870     110 -45.9498
     111 -44.6324     112 -45.8760     113 -42.5409     114 -42.5409     115 -41.7320
     116 -41.7320     117 -45.2992     118 -45.2992     119 -44.5566     120 -44.5566
     121 -45.0183     122 -45.0183     123 -44.1937     124 -44.1937     125 -41.5780
     126 -41.5780     127 -39.9715     128 -39.9715     129 -41.5801     130 -42.8450
 
 
 
 E-fermi :  -2.1309     XC(G=0):  -4.2151     alpha+bet : -3.1975

 Fermi energy:        -2.1309054883

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9439      2.00000
      2     -31.8032      2.00000
      3     -31.2715      2.00000
      4     -31.2714      2.00000
      5     -30.3930      2.00000
      6     -30.1374      2.00000
      7     -30.0321      2.00000
      8     -30.0311      2.00000
      9     -28.5169      2.00000
     10     -28.5117      2.00000
     11     -28.5038      2.00000
     12     -28.4985      2.00000
     13     -26.8257      2.00000
     14     -26.0483      2.00000
     15     -26.0255      2.00000
     16     -25.8272      2.00000
     17     -25.8260      2.00000
     18     -25.4434      2.00000
     19     -25.2243      2.00000
     20     -25.1834      2.00000
     21     -24.8280      2.00000
     22     -24.8228      2.00000
     23     -24.7993      2.00000
     24     -24.7976      2.00000
     25     -24.6668      2.00000
     26     -24.6646      2.00000
     27     -24.5059      2.00000
     28     -24.5006      2.00000
     29     -24.4566      2.00000
     30     -24.4532      2.00000
     31     -24.3767      2.00000
     32     -24.3445      2.00000
     33     -24.3396      2.00000
     34     -24.2760      2.00000
     35     -24.2479      2.00000
     36     -24.2234      2.00000
     37     -24.1880      2.00000
     38     -24.1850      2.00000
     39     -24.1436      2.00000
     40     -24.1426      2.00000
     41     -23.7687      2.00000
     42     -23.4915      2.00000
     43     -23.4874      2.00000
     44     -23.1418      2.00000
     45     -23.1396      2.00000
     46     -23.0861      2.00000
     47     -23.0852      2.00000
     48     -22.4161      2.00000
     49     -22.2655      2.00000
     50     -22.2639      2.00000
     51     -20.7386      2.00000
     52     -20.7383      2.00000
     53     -20.6624      2.00000
     54     -20.6592      2.00000
     55     -20.5162      2.00000
     56     -20.5153      2.00000
     57     -20.4580      2.00000
     58     -20.4546      2.00000
     59     -20.3715      2.00000
     60     -20.3698      2.00000
     61     -20.2470      2.00000
     62     -20.2451      2.00000
     63     -18.4787      2.00000
     64     -18.2861      2.00000
     65     -17.2577      2.00000
     66     -16.8027      2.00000
     67     -16.7326      2.00000
     68     -15.9640      2.00000
     69     -15.9524      2.00000
     70     -15.8430      2.00000
     71     -15.4949      2.00000
     72     -15.3349      2.00000
     73     -15.3064      2.00000
     74     -15.2889      2.00000
     75     -15.2708      2.00000
     76     -15.1403      2.00000
     77     -14.8189      2.00000
     78     -14.8096      2.00000
     79     -14.7900      2.00000
     80     -14.7733      2.00000
     81     -14.7674      2.00000
     82     -14.7596      2.00000
     83     -14.7442      2.00000
     84     -14.5200      2.00000
     85     -14.3994      2.00000
     86     -14.3191      2.00000
     87     -14.1968      2.00000
     88     -13.9846      2.00000
     89     -13.9666      2.00000
     90     -13.8689      2.00000
     91     -13.8607      2.00000
     92     -13.8426      2.00000
     93     -13.6769      2.00000
     94     -13.6670      2.00000
     95     -13.6571      2.00000
     96     -13.6426      2.00000
     97     -13.5969      2.00000
     98     -13.5924      2.00000
     99     -13.5842      2.00000
    100     -13.5590      2.00000
    101     -13.5516      2.00000
    102     -13.5244      2.00000
    103     -13.5124      2.00000
    104     -13.3674      2.00000
    105     -13.1116      2.00000
    106     -12.9740      2.00000
    107     -12.5665      2.00000
    108     -12.4731      2.00000
    109     -12.4152      2.00000
    110     -12.3344      2.00000
    111     -12.2868      2.00000
    112     -12.1143      2.00000
    113     -12.1133      2.00000
    114     -12.0212      2.00000
    115     -12.0129      2.00000
    116     -11.8012      2.00000
    117     -11.7712      2.00000
    118     -11.7599      2.00000
    119     -11.7300      2.00000
    120     -11.4961      2.00000
    121     -11.3827      2.00000
    122     -11.1522      2.00000
    123     -11.1414      2.00000
    124     -11.1383      2.00000
    125     -11.1214      2.00000
    126     -11.0288      2.00000
    127     -11.0153      2.00000
    128     -11.0065      2.00000
    129     -10.9985      2.00000
    130     -10.9824      2.00000
    131     -10.9565      2.00000
    132     -10.9399      2.00000
    133     -10.8437      2.00000
    134     -10.8372      2.00000
    135     -10.7335      2.00000
    136     -10.7260      2.00000
    137     -10.4650      2.00000
    138     -10.3455      2.00000
    139     -10.2411      2.00000
    140     -10.2016      2.00000
    141     -10.1197      2.00000
    142     -10.0588      2.00000
    143     -10.0485      2.00000
    144      -9.8184      2.00000
    145      -9.7840      2.00000
    146      -9.6263      2.00000
    147      -9.4596      2.00000
    148      -9.4571      2.00000
    149      -9.1531      2.00000
    150      -9.1467      2.00000
    151      -8.9484      2.00000
    152      -8.9068      2.00000
    153      -8.8473      2.00000
    154      -8.8064      2.00000
    155      -8.7446      2.00000
    156      -8.6835      2.00000
    157      -8.6077      2.00000
    158      -8.5776      2.00000
    159      -8.4763      2.00000
    160      -8.4648      2.00000
    161      -8.4592      2.00000
    162      -8.3636      2.00000
    163      -8.3512      2.00000
    164      -8.3471      2.00000
    165      -8.3359      2.00000
    166      -8.2999      2.00000
    167      -8.2568      2.00000
    168      -8.1642      2.00000
    169      -8.1571      2.00000
    170      -8.1346      2.00000
    171      -8.1075      2.00000
    172      -8.0543      2.00000
    173      -8.0505      2.00000
    174      -8.0450      2.00000
    175      -7.9972      2.00000
    176      -7.9721      2.00000
    177      -7.9288      2.00000
    178      -7.9076      2.00000
    179      -7.8354      2.00000
    180      -7.6431      2.00000
    181      -7.6343      2.00000
    182      -7.6322      2.00000
    183      -7.5855      2.00000
    184      -7.5703      2.00000
    185      -7.5513      2.00000
    186      -7.5275      2.00000
    187      -7.5101      2.00000
    188      -7.4660      2.00000
    189      -7.4478      2.00000
    190      -7.4279      2.00000
    191      -7.3987      2.00000
    192      -7.3951      2.00000
    193      -7.3755      2.00000
    194      -7.3224      2.00000
    195      -7.3036      2.00000
    196      -7.2994      2.00000
    197      -7.2741      2.00000
    198      -7.2704      2.00000
    199      -7.2250      2.00000
    200      -6.7523      2.00000
    201      -6.6916      2.00000
    202      -6.6640      2.00000
    203      -6.6435      2.00000
    204      -6.5740      2.00000
    205      -6.5683      2.00000
    206      -6.5010      2.00000
    207      -6.4626      2.00000
    208      -6.4123      2.00000
    209      -6.4091      2.00000
    210      -6.3014      2.00000
    211      -6.2315      2.00000
    212      -6.1722      2.00000
    213      -6.1712      2.00000
    214      -6.1430      2.00000
    215      -6.1144      2.00000
    216      -6.1076      2.00000
    217      -6.0219      2.00000
    218      -6.0120      2.00000
    219      -6.0076      2.00000
    220      -5.9832      2.00000
    221      -5.9135      2.00000
    222      -5.7918      2.00000
    223      -5.6428      2.00000
    224      -5.5887      2.00000
    225      -5.5608      2.00000
    226      -5.5001      2.00000
    227      -5.4336      2.00000
    228      -5.3931      2.00000
    229      -5.3117      2.00000
    230      -5.2673      2.00000
    231      -5.2169      2.00000
    232      -5.2001      2.00000
    233      -5.1505      2.00000
    234      -5.0980      2.00000
    235      -5.0967      2.00000
    236      -4.8568      2.00000
    237      -4.8030      2.00000
    238      -4.7560      2.00000
    239      -4.7275      2.00000
    240      -4.7054      2.00000
    241      -4.6239      2.00000
    242      -4.5655      2.00000
    243      -4.5351      2.00000
    244      -4.5218      2.00000
    245      -4.5157      2.00000
    246      -4.5007      2.00000
    247      -4.4754      2.00000
    248      -4.3924      2.00000
    249      -4.3384      2.00000
    250      -4.3146      2.00000
    251      -4.2478      2.00000
    252      -4.2232      2.00000
    253      -4.1592      2.00000
    254      -4.1366      2.00000
    255      -4.1251      2.00000
    256      -4.1134      2.00000
    257      -4.0784      2.00000
    258      -4.0587      2.00000
    259      -4.0413      2.00000
    260      -4.0191      2.00000
    261      -3.9584      2.00000
    262      -3.9409      2.00000
    263      -3.9087      2.00000
    264      -3.8675      2.00000
    265      -3.8310      2.00000
    266      -3.7757      2.00000
    267      -3.7127      2.00000
    268      -3.5621      2.00000
    269      -2.6413      2.00000
    270      -2.6118      2.00000
    271      -2.4009      2.00000
    272      -2.3980      2.00000
    273      -2.3523      2.00000
    274      -2.3410      2.00000
    275      -2.2939      2.00000
    276      -2.2694      1.99991
    277      -2.2153      1.98302
    278      -2.2085      1.97178
    279      -2.1920      1.91589
    280      -2.1508      1.42651
    281      -2.1365      1.12602
    282      -1.5154      0.00000
    283      -0.8065      0.00000
    284      -0.4330      0.00000
    285      -0.0946      0.00000
    286       0.1203      0.00000
    287       0.1693      0.00000
    288       0.3774      0.00000
    289       0.6202      0.00000
    290       0.6517      0.00000
    291       0.9143      0.00000
    292       0.9819      0.00000
    293       0.9908      0.00000
    294       1.4326      0.00000
    295       1.4803      0.00000
    296       1.5642      0.00000
    297       1.8021      0.00000
    298       1.8400      0.00000
    299       1.8467      0.00000
    300       1.9420      0.00000
    301       1.9554      0.00000
    302       1.9846      0.00000
    303       2.0528      0.00000
    304       2.0690      0.00000
    305       2.2065      0.00000
    306       2.3048      0.00000
    307       2.3519      0.00000
    308       2.3707      0.00000
    309       2.4165      0.00000
    310       2.4608      0.00000
    311       2.5100      0.00000
    312       2.5323      0.00000
    313       2.6431      0.00000
    314       2.7126      0.00000
    315       2.7793      0.00000
    316       2.8232      0.00000
    317       2.8712      0.00000
    318       2.9216      0.00000
    319       2.9218      0.00000
    320       2.9382      0.00000
    321       3.0137      0.00000
    322       3.0644      0.00000
    323       3.0648      0.00000
    324       3.1272      0.00000
    325       3.1319      0.00000
    326       3.2081      0.00000
    327       3.2179      0.00000
    328       3.2442      0.00000
    329       3.2793      0.00000
    330       3.3232      0.00000
    331       3.3325      0.00000
    332       3.3729      0.00000
    333       3.4252      0.00000
    334       3.4464      0.00000
    335       3.5597      0.00000
    336       3.5888      0.00000
    337       3.6012      0.00000
    338       3.6558      0.00000
    339       3.6811      0.00000
    340       3.6819      0.00000
    341       3.7802      0.00000
    342       3.8118      0.00000
    343       3.8317      0.00000
    344       3.8886      0.00000
    345       3.9184      0.00000
    346       3.9187      0.00000
    347       3.9545      0.00000
    348       4.0155      0.00000
    349       4.0551      0.00000
    350       4.0671      0.00000
    351       4.0781      0.00000
    352       4.1732      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9439      2.00000
      2     -31.8032      2.00000
      3     -31.2715      2.00000
      4     -31.2714      2.00000
      5     -30.3930      2.00000
      6     -30.1374      2.00000
      7     -30.0321      2.00000
      8     -30.0311      2.00000
      9     -28.5109      2.00000
     10     -28.5098      2.00000
     11     -28.5062      2.00000
     12     -28.5040      2.00000
     13     -26.8257      2.00000
     14     -26.0483      2.00000
     15     -26.0255      2.00000
     16     -25.8272      2.00000
     17     -25.8260      2.00000
     18     -25.4434      2.00000
     19     -25.2244      2.00000
     20     -25.1835      2.00000
     21     -24.8285      2.00000
     22     -24.8232      2.00000
     23     -24.7995      2.00000
     24     -24.7978      2.00000
     25     -24.6666      2.00000
     26     -24.6643      2.00000
     27     -24.5037      2.00000
     28     -24.4988      2.00000
     29     -24.4565      2.00000
     30     -24.4533      2.00000
     31     -24.3768      2.00000
     32     -24.3457      2.00000
     33     -24.3409      2.00000
     34     -24.2706      2.00000
     35     -24.2522      2.00000
     36     -24.2167      2.00000
     37     -24.1940      2.00000
     38     -24.1874      2.00000
     39     -24.1433      2.00000
     40     -24.1427      2.00000
     41     -23.7687      2.00000
     42     -23.4916      2.00000
     43     -23.4875      2.00000
     44     -23.1421      2.00000
     45     -23.1398      2.00000
     46     -23.0864      2.00000
     47     -23.0854      2.00000
     48     -22.4161      2.00000
     49     -22.2647      2.00000
     50     -22.2631      2.00000
     51     -20.7386      2.00000
     52     -20.7383      2.00000
     53     -20.6625      2.00000
     54     -20.6593      2.00000
     55     -20.5165      2.00000
     56     -20.5155      2.00000
     57     -20.4581      2.00000
     58     -20.4547      2.00000
     59     -20.3717      2.00000
     60     -20.3699      2.00000
     61     -20.2469      2.00000
     62     -20.2450      2.00000
     63     -18.4787      2.00000
     64     -18.2861      2.00000
     65     -17.2578      2.00000
     66     -16.8027      2.00000
     67     -16.7324      2.00000
     68     -15.9637      2.00000
     69     -15.9523      2.00000
     70     -15.8429      2.00000
     71     -15.4948      2.00000
     72     -15.3344      2.00000
     73     -15.3077      2.00000
     74     -15.2887      2.00000
     75     -15.2707      2.00000
     76     -15.1412      2.00000
     77     -14.8143      2.00000
     78     -14.8082      2.00000
     79     -14.7934      2.00000
     80     -14.7734      2.00000
     81     -14.7666      2.00000
     82     -14.7595      2.00000
     83     -14.7446      2.00000
     84     -14.5181      2.00000
     85     -14.3964      2.00000
     86     -14.3228      2.00000
     87     -14.1948      2.00000
     88     -13.9921      2.00000
     89     -13.9666      2.00000
     90     -13.8701      2.00000
     91     -13.8610      2.00000
     92     -13.8426      2.00000
     93     -13.6771      2.00000
     94     -13.6695      2.00000
     95     -13.6604      2.00000
     96     -13.6445      2.00000
     97     -13.5974      2.00000
     98     -13.5920      2.00000
     99     -13.5775      2.00000
    100     -13.5647      2.00000
    101     -13.5501      2.00000
    102     -13.5250      2.00000
    103     -13.5123      2.00000
    104     -13.3705      2.00000
    105     -13.1023      2.00000
    106     -12.9430      2.00000
    107     -12.5581      2.00000
    108     -12.4826      2.00000
    109     -12.4361      2.00000
    110     -12.3379      2.00000
    111     -12.3243      2.00000
    112     -12.1252      2.00000
    113     -12.1248      2.00000
    114     -11.9839      2.00000
    115     -11.9302      2.00000
    116     -11.8288      2.00000
    117     -11.8142      2.00000
    118     -11.7718      2.00000
    119     -11.7217      2.00000
    120     -11.4932      2.00000
    121     -11.3814      2.00000
    122     -11.1701      2.00000
    123     -11.1487      2.00000
    124     -11.1199      2.00000
    125     -11.1076      2.00000
    126     -11.0147      2.00000
    127     -11.0110      2.00000
    128     -11.0025      2.00000
    129     -10.9942      2.00000
    130     -10.9840      2.00000
    131     -10.9473      2.00000
    132     -10.9140      2.00000
    133     -10.8550      2.00000
    134     -10.8487      2.00000
    135     -10.7665      2.00000
    136     -10.7532      2.00000
    137     -10.4660      2.00000
    138     -10.3517      2.00000
    139     -10.2425      2.00000
    140     -10.2049      2.00000
    141     -10.1209      2.00000
    142     -10.0605      2.00000
    143     -10.0504      2.00000
    144      -9.8207      2.00000
    145      -9.7880      2.00000
    146      -9.5960      2.00000
    147      -9.4632      2.00000
    148      -9.4526      2.00000
    149      -9.0664      2.00000
    150      -9.0614      2.00000
    151      -8.9613      2.00000
    152      -8.9061      2.00000
    153      -8.8733      2.00000
    154      -8.8403      2.00000
    155      -8.8271      2.00000
    156      -8.7096      2.00000
    157      -8.6323      2.00000
    158      -8.5949      2.00000
    159      -8.5047      2.00000
    160      -8.4800      2.00000
    161      -8.4592      2.00000
    162      -8.3385      2.00000
    163      -8.3220      2.00000
    164      -8.3036      2.00000
    165      -8.2961      2.00000
    166      -8.2732      2.00000
    167      -8.2323      2.00000
    168      -8.1679      2.00000
    169      -8.1617      2.00000
    170      -8.1521      2.00000
    171      -8.1320      2.00000
    172      -8.0902      2.00000
    173      -8.0632      2.00000
    174      -8.0593      2.00000
    175      -7.9708      2.00000
    176      -7.9417      2.00000
    177      -7.9219      2.00000
    178      -7.9179      2.00000
    179      -7.8187      2.00000
    180      -7.6559      2.00000
    181      -7.6500      2.00000
    182      -7.6188      2.00000
    183      -7.5866      2.00000
    184      -7.5471      2.00000
    185      -7.5365      2.00000
    186      -7.5121      2.00000
    187      -7.4913      2.00000
    188      -7.4769      2.00000
    189      -7.4603      2.00000
    190      -7.4577      2.00000
    191      -7.4163      2.00000
    192      -7.3875      2.00000
    193      -7.3742      2.00000
    194      -7.3250      2.00000
    195      -7.3044      2.00000
    196      -7.3003      2.00000
    197      -7.2730      2.00000
    198      -7.2686      2.00000
    199      -7.2247      2.00000
    200      -6.7454      2.00000
    201      -6.7018      2.00000
    202      -6.6711      2.00000
    203      -6.6265      2.00000
    204      -6.5828      2.00000
    205      -6.5818      2.00000
    206      -6.5446      2.00000
    207      -6.4498      2.00000
    208      -6.4150      2.00000
    209      -6.3977      2.00000
    210      -6.3178      2.00000
    211      -6.2332      2.00000
    212      -6.1885      2.00000
    213      -6.1741      2.00000
    214      -6.1493      2.00000
    215      -6.1181      2.00000
    216      -6.1019      2.00000
    217      -6.0236      2.00000
    218      -5.9968      2.00000
    219      -5.9820      2.00000
    220      -5.9736      2.00000
    221      -5.9152      2.00000
    222      -5.7917      2.00000
    223      -5.6401      2.00000
    224      -5.6008      2.00000
    225      -5.5517      2.00000
    226      -5.4640      2.00000
    227      -5.4050      2.00000
    228      -5.3928      2.00000
    229      -5.3188      2.00000
    230      -5.2718      2.00000
    231      -5.2169      2.00000
    232      -5.1958      2.00000
    233      -5.1411      2.00000
    234      -5.0970      2.00000
    235      -5.0917      2.00000
    236      -4.8960      2.00000
    237      -4.7941      2.00000
    238      -4.7764      2.00000
    239      -4.7442      2.00000
    240      -4.6862      2.00000
    241      -4.6046      2.00000
    242      -4.5894      2.00000
    243      -4.5542      2.00000
    244      -4.5499      2.00000
    245      -4.5294      2.00000
    246      -4.5166      2.00000
    247      -4.4830      2.00000
    248      -4.3994      2.00000
    249      -4.3461      2.00000
    250      -4.3063      2.00000
    251      -4.2242      2.00000
    252      -4.2172      2.00000
    253      -4.1553      2.00000
    254      -4.1356      2.00000
    255      -4.1311      2.00000
    256      -4.1192      2.00000
    257      -4.0898      2.00000
    258      -4.0714      2.00000
    259      -4.0284      2.00000
    260      -3.9961      2.00000
    261      -3.9936      2.00000
    262      -3.9408      2.00000
    263      -3.9201      2.00000
    264      -3.8600      2.00000
    265      -3.8322      2.00000
    266      -3.7724      2.00000
    267      -3.7129      2.00000
    268      -3.5609      2.00000
    269      -2.6418      2.00000
    270      -2.6123      2.00000
    271      -2.3756      2.00000
    272      -2.3737      2.00000
    273      -2.3478      2.00000
    274      -2.3449      2.00000
    275      -2.3026      2.00000
    276      -2.2742      1.99995
    277      -2.1938      1.92492
    278      -2.1797      1.83245
    279      -2.1680      1.70636
    280      -2.1518      1.44513
    281      -2.1157      0.66806
    282      -1.2463      0.00000
    283      -0.9544      0.00000
    284      -0.6290      0.00000
    285      -0.4336      0.00000
    286      -0.1969      0.00000
    287       0.3529      0.00000
    288       0.6020      0.00000
    289       0.7620      0.00000
    290       0.9449      0.00000
    291       0.9470      0.00000
    292       0.9873      0.00000
    293       1.2501      0.00000
    294       1.4018      0.00000
    295       1.4790      0.00000
    296       1.5157      0.00000
    297       1.5537      0.00000
    298       1.6377      0.00000
    299       1.7514      0.00000
    300       1.8828      0.00000
    301       1.9496      0.00000
    302       2.1151      0.00000
    303       2.1197      0.00000
    304       2.1901      0.00000
    305       2.2463      0.00000
    306       2.3512      0.00000
    307       2.3993      0.00000
    308       2.4504      0.00000
    309       2.5036      0.00000
    310       2.5210      0.00000
    311       2.6396      0.00000
    312       2.6977      0.00000
    313       2.7141      0.00000
    314       2.7361      0.00000
    315       2.7872      0.00000
    316       2.8309      0.00000
    317       2.8454      0.00000
    318       2.8671      0.00000
    319       2.9016      0.00000
    320       2.9408      0.00000
    321       2.9894      0.00000
    322       3.0441      0.00000
    323       3.0630      0.00000
    324       3.0867      0.00000
    325       3.1318      0.00000
    326       3.1329      0.00000
    327       3.1427      0.00000
    328       3.1994      0.00000
    329       3.2474      0.00000
    330       3.2843      0.00000
    331       3.3516      0.00000
    332       3.3992      0.00000
    333       3.4373      0.00000
    334       3.4973      0.00000
    335       3.5031      0.00000
    336       3.5559      0.00000
    337       3.5906      0.00000
    338       3.6214      0.00000
    339       3.6387      0.00000
    340       3.7310      0.00000
    341       3.7311      0.00000
    342       3.7637      0.00000
    343       3.8098      0.00000
    344       3.8381      0.00000
    345       3.8666      0.00000
    346       3.8699      0.00000
    347       3.9402      0.00000
    348       3.9801      0.00000
    349       3.9926      0.00000
    350       4.0169      0.00000
    351       4.0764      0.00000
    352       4.1109      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.316   0.000  -0.001   0.003   0.000  -0.001   0.003
 -0.316  -1.851   0.000  -0.001   0.004   0.000  -0.001   0.004
  0.000   0.000 -17.283  -0.000  -0.000 -17.018  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.298  -0.002  -0.000 -17.032  -0.002
  0.003   0.004  -0.000  -0.002 -17.301  -0.000  -0.002 -17.036
  0.000   0.000 -17.018  -0.000  -0.000 -16.749  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.032  -0.002  -0.000 -16.763  -0.002
  0.003   0.004  -0.000  -0.002 -17.036  -0.000  -0.002 -16.767
 -0.000  -0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.002  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000  -0.000   0.003  -0.001  -0.000   0.003  -0.001
 -0.007  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.022   0.061   0.000   0.023  -0.062   0.000   0.000   0.002   0.001   0.005
 -0.007   0.181   0.000   0.006  -0.163   0.000   0.005   0.126   0.000   0.000  -0.008  -0.008  -0.015
  0.000   0.000   3.838   0.000   0.000  -1.716   0.000   0.000  -0.065   0.040   0.000   0.000   0.000
 -0.022   0.006   0.000   2.707  -0.249   0.000  -0.758   0.224   0.000   0.000  -0.001  -0.014  -0.035
  0.061  -0.163   0.000  -0.249   2.544   0.000   0.224  -0.632   0.000   0.000   0.029  -0.025   0.003
  0.000   0.000  -1.716   0.000   0.000   1.610   0.000   0.000   0.053  -0.033   0.000   0.000   0.000
  0.023   0.005   0.000  -0.758   0.224   0.000   0.819  -0.200   0.000   0.000   0.004   0.008   0.031
 -0.062   0.126   0.000   0.224  -0.632   0.000  -0.200   0.727   0.000   0.000  -0.022   0.024  -0.008
  0.000   0.000  -0.065   0.000   0.000   0.053   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.040   0.000   0.000  -0.033   0.000   0.000  -0.002   0.008   0.000   0.000   0.000
  0.002  -0.008   0.000  -0.001   0.029   0.000   0.004  -0.022   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.008   0.000  -0.014  -0.025   0.000   0.008   0.024   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.015   0.000  -0.035   0.003   0.000   0.031  -0.008   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195942
  Edisp (eV):   -8.45877

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   93059.28575 91349.86121************    -0.00000     0.00000    97.55157
  Hartree102135.93524101099.06228-89810.89031    -0.00000    -0.00000   179.22201
  E(xc)   -2501.78766 -2505.20478 -2504.74042     0.00000     0.00000     0.97131
  Local  ************************185317.61644     0.00000     0.00000  -269.22431
  n-local  -662.35800  -676.29917  -673.00179     0.00000    -0.00000   -11.30667
  augment   148.24868   161.06574   161.30676    -0.00000    -0.00000    -1.52233
  Kinetic 10101.07932 10314.33918 10274.67137     0.00000     0.00000     6.15253
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.56256    -8.81328    -7.17919     0.00000     0.00000     0.32463
  -------------------------------------------------------------------------------------
  Total       8.17305     8.62479    -3.29482     0.00000     0.00000     2.16874
  in kB       3.55399     3.75043    -1.43273     0.00000     0.00000     0.94306
  external pressure =        1.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.142E+03 0.112E-11 0.894E+03   -.140E+03 -.203E-11 -.894E+03   -.157E+01 0.000E+00 0.485E+00   -.748E-01 -.396E-12 0.802E-01
   -.149E+03 0.476E-11 -.642E+02   0.148E+03 -.995E-12 0.603E+02   0.771E+00 0.000E+00 0.353E+01   -.480E-02 0.548E-13 0.163E+00
   0.735E+02 -.782E+02 0.144E+03   -.735E+02 0.778E+02 -.147E+03   -.448E-01 0.387E+00 0.308E+01   -.180E-01 -.796E-02 0.738E-01
   0.735E+02 0.782E+02 0.144E+03   -.735E+02 -.778E+02 -.147E+03   -.448E-01 -.387E+00 0.308E+01   -.180E-01 0.796E-02 0.738E-01
   -.112E+03 -.246E-11 0.904E+01   0.113E+03 -.660E-12 -.112E+02   -.779E+00 0.000E+00 0.197E+01   0.114E-01 -.911E-12 0.592E-01
   0.124E+03 0.303E-11 0.923E+03   -.123E+03 0.217E-12 -.925E+03   -.167E+01 0.000E+00 0.205E+01   0.325E-02 -.113E-12 -.216E-01
   -.593E+02 -.965E+02 0.811E+03   0.599E+02 0.964E+02 -.814E+03   -.654E+00 0.913E-01 0.288E+01   0.828E-01 -.352E-01 0.760E-01
   -.593E+02 0.965E+02 0.811E+03   0.599E+02 -.964E+02 -.814E+03   -.654E+00 -.913E-01 0.288E+01   0.828E-01 0.352E-01 0.760E-01
   0.452E+01 0.701E+01 0.856E+02   -.472E+01 -.674E+01 -.874E+02   0.248E+00 -.453E+00 0.173E+01   0.749E-03 0.519E-02 0.349E-01
   0.452E+01 -.701E+01 0.856E+02   -.472E+01 0.674E+01 -.874E+02   0.248E+00 0.453E+00 0.173E+01   0.749E-03 -.519E-02 0.349E-01
   0.107E+02 0.172E+02 -.223E+03   -.107E+02 -.162E+02 0.222E+03   0.362E-02 -.884E+00 0.105E+01   0.428E-02 -.266E-01 0.254E-01
   0.107E+02 -.172E+02 -.223E+03   -.107E+02 0.162E+02 0.222E+03   0.362E-02 0.884E+00 0.105E+01   0.428E-02 0.266E-01 0.254E-01
   0.211E+02 -.129E-12 -.217E+03   -.207E+02 0.310E-13 0.217E+03   -.188E+00 0.000E+00 -.676E+00   -.140E-02 -.177E-12 0.131E-01
   0.314E+02 -.734E-12 -.281E+03   -.316E+02 -.550E-13 0.279E+03   0.288E+00 0.000E+00 0.125E+01   -.151E-01 0.144E-12 0.391E-01
   -.384E+00 -.167E+02 -.176E+03   0.506E+00 0.162E+02 0.177E+03   -.265E+00 0.553E+00 -.938E+00   -.240E-02 -.163E-01 0.180E-01
   -.384E+00 0.167E+02 -.176E+03   0.506E+00 -.162E+02 0.177E+03   -.265E+00 -.553E+00 -.938E+00   -.240E-02 0.163E-01 0.180E-01
   0.136E+02 0.141E+02 -.351E+03   -.110E+02 -.147E+02 0.343E+03   -.287E+01 0.646E+00 0.774E+01   0.503E-02 -.367E-01 0.516E-01
   0.136E+02 -.141E+02 -.351E+03   -.110E+02 0.147E+02 0.343E+03   -.287E+01 -.646E+00 0.774E+01   0.503E-02 0.367E-01 0.516E-01
   0.221E+02 -.133E+02 -.385E+03   -.192E+02 0.145E+02 0.381E+03   -.291E+01 -.137E+01 0.383E+01   -.590E-02 -.547E-01 0.958E-01
   0.221E+02 0.133E+02 -.385E+03   -.192E+02 -.145E+02 0.381E+03   -.291E+01 0.137E+01 0.383E+01   -.590E-02 0.547E-01 0.958E-01
   0.306E+01 -.268E+01 0.743E+03   -.349E+01 0.278E+01 -.748E+03   0.287E+00 -.404E-01 0.480E+01   0.452E-02 -.153E-01 0.900E-01
   0.306E+01 0.268E+01 0.743E+03   -.349E+01 -.278E+01 -.748E+03   0.287E+00 0.404E-01 0.480E+01   0.452E-02 0.153E-01 0.900E-01
   0.602E-01 0.410E+02 0.695E+03   -.770E+00 -.404E+02 -.698E+03   0.869E+00 -.580E+00 0.302E+01   -.147E-01 -.245E-01 -.948E-02
   0.602E-01 -.410E+02 0.695E+03   -.770E+00 0.404E+02 -.698E+03   0.869E+00 0.580E+00 0.302E+01   -.147E-01 0.245E-01 -.948E-02
   0.101E+03 0.509E-12 0.272E+02   -.101E+03 -.719E-12 -.277E+02   -.280E+00 0.000E+00 0.255E+00   0.767E-02 0.252E-12 0.127E+00
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 -----------------------------------------------------------------------------------------------
   0.388E+02 0.553E-10 -.314E+03   0.426E-13 0.186E-12 0.477E-11   -.387E+02 0.000E+00 0.309E+03   -.841E-02 0.263E-11 0.510E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.37577      8.02780      1.20352         0.018458      0.000000     -0.032835
      4.93389      8.02780      5.62199         0.056549      0.000000     -0.024245
      5.33471     12.95007      4.23140        -0.006672     -0.008432      0.073379
      5.33471      3.10553      4.23140        -0.006672      0.008432      0.073379
      0.61793      0.00000      5.37213        -0.080948      0.000000     -0.022140
      3.21476      0.00000      1.09316         0.007077      0.000000     -0.201481
      2.70364      5.38532      1.70706        -0.027201     -0.052866     -0.047727
      2.70364     10.67028      1.70706        -0.027201      0.052866     -0.047727
      9.13952     11.77445      3.09998         0.059908     -0.135632      0.085514
      9.13952      4.28115      3.09998         0.059908      0.135632      0.085514
      1.06668     11.71942      8.62956        -0.061302      0.037027      0.012068
      1.06668      4.33618      8.62956        -0.061302     -0.037027      0.012068
      8.04982      0.00000      8.98850         0.185804      0.000000     -0.228867
      3.13318      8.02780      9.18563         0.033657      0.000000     -0.207142
      5.93934     12.34101      8.26277        -0.119373      0.001668     -0.031643
      5.93934      3.71459      8.26277        -0.119373     -0.001668     -0.031643
      8.50890     13.37343      7.15290        -0.157118      0.086375     -0.041137
      8.50890      2.68217      7.15290        -0.157118     -0.086375     -0.041137
      3.65582     10.84166      7.48182        -0.046176     -0.323406      0.029207
      3.65582      5.21394      7.48182        -0.046176      0.323406      0.029207
      9.21122      5.25762      0.58569        -0.160246      0.046736      0.109393
      9.21122     10.79798      0.58569        -0.160246     -0.046736      0.109393
      4.79979      2.96368      0.82665         0.150500      0.031100     -0.247722
      4.79979     13.09192      0.82665         0.150500     -0.031100     -0.247722
      1.88871      8.02780      5.22092        -0.094037      0.000000     -0.028308
      7.98280      8.02780      8.89696         0.157236      0.000000      0.086436
      2.86859     14.09671      6.32875         0.029655     -0.023884      0.043513
      2.86859      1.95889      6.32875         0.029655      0.023884      0.043513
      6.75530      0.00000      4.44300        -0.110946      0.000000      0.179056
      0.29975      0.00000      2.46317        -0.025233      0.000000     -0.141696
      5.65258      6.17282      3.40362        -0.039518     -0.073518     -0.020911
      5.65258      9.88278      3.40362        -0.039518      0.073518     -0.020911
      4.01249     11.89033      8.51106         0.030174      0.083105      0.122556
      4.01249      4.16527      8.51106         0.030174     -0.083105      0.122556
      8.86909     12.12909      7.93572         0.054950      0.081105      0.078331
      8.86909      3.92651      7.93572         0.054950     -0.081105      0.078331
      7.01235     13.40911      7.07028        -0.120766     -0.053475     -0.054309
      7.01235      2.64649      7.07028        -0.120766      0.053475     -0.054309
      8.87950     14.56221      8.05495         0.033805      0.008801      0.094945
      8.87950      1.49339      8.05495         0.033805     -0.008801      0.094945
      3.97845      9.50837      8.11281        -0.013743     -0.059155     -0.039564
      3.97845      6.54723      8.11281        -0.013743      0.059155     -0.039564
      2.18020     10.90647      7.26227         0.093875     -0.002655     -0.037198
      2.18020      5.14913      7.26227         0.093875      0.002655     -0.037198
      9.17388     13.47180      5.88873        -0.006271      0.067205      0.152235
      9.17388      2.58380      5.88873        -0.006271     -0.067205      0.152235
      4.46063     11.01060      6.28414        -0.045944      0.090310      0.054953
      4.46063      5.04500      6.28414        -0.045944     -0.090310      0.054953
      1.39966      8.02780      8.12088         0.257165      0.000000      0.263799
      7.95700     11.03918      4.80218        -0.058361     -0.115988     -0.086964
      7.95700      5.01642      4.80218        -0.058361      0.115988     -0.086964
      1.67264     13.60592      8.98924        -0.073520      0.130260     -0.078041
      1.67264      2.44968      8.98924        -0.073520     -0.130260     -0.078041
      6.46387     10.54530      8.86368        -0.147274      0.036764      0.104654
      6.46387      5.51030      8.86368        -0.147274     -0.036764      0.104654
      1.14718     10.87496      4.42363         0.066512      0.028796      0.026401
      1.14718      5.18064      4.42363         0.066512     -0.028796      0.026401
      3.18907      8.02780      2.21755         0.046994      0.000000      0.038035
      4.56971      4.31889      0.28745        -0.071158      0.035336      0.040109
      4.56971     11.73671      0.28745        -0.071158     -0.035336      0.040109
      9.16298      3.80858      0.95694         0.029850     -0.165900      0.190932
      9.16298     12.24702      0.95694         0.029850      0.165900      0.190932
      0.83381      5.56122     -0.14908         0.337030      0.124387     -0.211218
      0.83381     10.49438     -0.14908         0.337030     -0.124387     -0.211218
      8.01149      5.68770     -0.11474        -0.362023      0.276784     -0.248959
      8.01149     10.36790     -0.11474        -0.362023     -0.276784     -0.248959
      4.48481      1.94489     -0.19227        -0.132924     -0.093855      0.126673
      4.48481     14.11071     -0.19227        -0.132924      0.093855      0.126673
      6.24595      2.84342      1.19278        -0.030830     -0.092647      0.117516
      6.24595     13.21218      1.19278        -0.030830      0.092647      0.117516
      9.25828      5.95895      1.97674         0.108007     -0.041369      0.288258
      9.25828     10.09665      1.97674         0.108007      0.041369      0.288258
      3.95261      2.73777      2.07078        -0.014755     -0.054478     -0.017165
      3.95261     13.31783      2.07078        -0.014755      0.054478     -0.017165
      5.04736      8.02780     10.18472        -0.005448      0.000000      0.079400
      6.51998      0.00000     10.15131         0.016593      0.000000     -0.300492
     -0.19523      0.00000     10.50239         0.294977      0.000000      0.117082
      1.05601      2.92304      3.10641         0.001949     -0.133323     -0.022690
      1.05601     13.13256      3.10641         0.001949      0.133323     -0.022690
      6.00218     13.27708     10.06541        -0.046814      0.073796      0.017415
      6.00218      2.77852     10.06541        -0.046814     -0.073796      0.017415
      0.87688     10.64169     10.32668        -0.015076      0.178296     -0.103718
      0.87688      5.41391     10.32668        -0.015076     -0.178296     -0.103718
      7.78130      2.77215      3.13841        -0.059723     -0.144931     -0.206737
      7.78130     13.28345      3.13841        -0.059723      0.144931     -0.206737
      5.20046      0.00000      6.94150         0.078454      0.000000      0.062688
      1.49412      8.02780      7.11285        -0.091010      0.000000     -0.025565
      0.44849      8.02780      8.36761        -0.066421      0.000000     -0.005961
      7.15523     10.54484      4.40865         0.136030      0.000450     -0.067973
      7.15523      5.51076      4.40865         0.136030     -0.000450     -0.067973
      8.50855     10.37290      5.24715         0.017867     -0.013326     -0.102107
      8.50855      5.68270      5.24715         0.017867      0.013326     -0.102107
      2.25457     13.81910      8.15887        -0.091757      0.015585     -0.001742
      2.25457      2.23650      8.15887        -0.091757     -0.015585     -0.001742
      0.84009     14.11867      8.80022         0.147416     -0.001015     -0.072401
      0.84009      1.93693      8.80022         0.147416      0.001015     -0.072401
      7.17768      9.87102      8.71964         0.107406      0.034595     -0.020414
      7.17768      6.18458      8.71964         0.107406     -0.034595     -0.020414
      5.63216     10.01299      8.88714        -0.046662     -0.126239     -0.024640
      5.63216      6.04261      8.88714        -0.046662      0.126239     -0.024640
      1.33293      9.91652      4.58614        -0.039591     -0.047178     -0.037132
      1.33293      6.13908      4.58614        -0.039591      0.047178     -0.037132
      1.59288     11.33480      5.15901        -0.083659      0.031827     -0.008215
      1.59288      4.72080      5.15901        -0.083659     -0.031827     -0.008215
      2.76163      8.02780      3.09647        -0.087360      0.000000      0.062131
      4.14494      8.02780      2.43558        -0.004517      0.000000     -0.000745
      5.08378      8.02780     11.15488         0.002483      0.000000      0.149769
      5.98453      8.02780      9.84820         0.024367      0.000000      0.033990
      5.32037      0.00000      7.89911         0.024927      0.000000      0.179847
     -0.36950      0.00000     11.45768        -0.059606      0.000000      0.018179
      5.58361      0.00000      9.92363        -0.380154      0.000000     -0.043228
      0.77268      0.00000     10.37744        -0.104923      0.000000      0.025936
      1.83089      2.78690      3.67388         0.067245     -0.091640     -0.098780
      1.83089     13.26870      3.67388         0.067245      0.091640     -0.098780
      0.90358      2.09445      2.58445         0.133674     -0.006539      0.121974
      0.90358     13.96115      2.58445         0.133674      0.006539      0.121974
      5.32964     12.97174     10.70070         0.064609      0.038638     -0.048723
      5.32964      3.08386     10.70070         0.064609     -0.038638     -0.048723
      6.17138     14.24213     10.23169         0.189747      0.166521      0.069158
      6.17138      1.81347     10.23169         0.189747     -0.166521      0.069158
      0.01638     10.36433     10.70265         0.071000     -0.083215     -0.071784
      0.01638      5.69127     10.70265         0.071000      0.083215     -0.071784
      1.52842      9.90293     10.52535        -0.044886     -0.163628      0.026256
      1.52842      6.15267     10.52535        -0.044886      0.163628      0.026256
      8.24193      1.93600      2.91894         0.013364     -0.037012      0.107808
      8.24193     14.11960      2.91894         0.013364      0.037012      0.107808
      7.14764      2.87338      2.30589         0.050139     -0.067700      0.009109
      7.14764     13.18222      2.30589         0.050139      0.067700      0.009109
      6.07793      0.00000      5.59146         0.124496      0.000000     -0.037531
      4.22485      0.00000      6.78040         0.038628      0.000000     -0.101603
 -----------------------------------------------------------------------------------
    total drift:                                0.005493      0.000000      0.005410


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.3061546249 eV

  energy  without entropy=     -665.2337422800  energy(sigma->0) =     -665.26994845
 
 d Force = 0.8785382E-01[ 0.475E-01, 0.128E+00]  d Energy = 0.8814032E-01-0.287E-03
 d Force = 0.2923880E+03[ 0.293E+03, 0.292E+03]  d Ewald  = 0.2923883E+03-0.278E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.088140  1 .order   -0.087854   -0.128253   -0.047454
  (g-gl).g = 0.373E+00      g.g   = 0.360E+00  gl.gl    = 0.348E+00
 g(Force)  = 0.360E+00   g(Stress)= 0.000E+00 ortho     =-0.148E-01
 gamma     =   1.07268
 trial     =   0.37282
 opt step  =   0.59178  (harmonic =   0.59178) maximal distance =0.05197365
 next E    =  -665.319803   (d E  =  -0.10179)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2482882E-01  (-0.2391806E+01)
 number of electron     559.9999868 magnetization 
 augmentation part       34.6090420 magnetization 

  free energy =  -0.656823214925E+03  energy without entropy=  -0.656751990267E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1028809E+00  (-0.1066335E+00)
 number of electron     559.9999868 magnetization 
 augmentation part       34.4978513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1441
  0.1441

  free energy =  -0.656926095798E+03  energy without entropy=  -0.656860486672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.2794589E-01  (-0.1570233E+00)
 number of electron     559.9999868 magnetization 
 augmentation part       34.6252517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4796
  0.8799  0.0793

  free energy =  -0.656898149912E+03  energy without entropy=  -0.656837345182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1941558E-01  (-0.3131114E-01)
 number of electron     559.9999866 magnetization 
 augmentation part       34.7753530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3635
  0.9139  0.0883  0.0883

  free energy =  -0.656917565497E+03  energy without entropy=  -0.656872777049E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.4523183E-01  (-0.2856732E-01)
 number of electron     559.9999868 magnetization 
 augmentation part       34.6188002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6034
  1.2554  0.9792  0.0781  0.1011

  free energy =  -0.656872333666E+03  energy without entropy=  -0.656805689599E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1937142E-02  (-0.7774775E-02)
 number of electron     559.9999868 magnetization 
 augmentation part       34.5892218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7235
  1.9359  0.9743  0.5275  0.0778  0.1019

  free energy =  -0.656870396523E+03  energy without entropy=  -0.656794848276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.7854003E-03  (-0.7452048E-03)
 number of electron     559.9999868 magnetization 
 augmentation part       34.5892218 magnetization 

  free energy =  -0.656869611123E+03  energy without entropy=  -0.656793074953E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4161       2 -39.2255       3 -38.5377       4 -38.5377       5 -39.0741
       6 -37.6740       7 -37.2795       8 -37.2795       9 -42.0270      10 -42.0270
      11 -44.9513      12 -44.9513      13 -45.1373      14 -44.4509      15 -44.9671
      16 -44.9671      17-100.1343      18-100.1343      19-100.0549      20-100.0549
      21 -96.1974      22 -96.1974      23 -96.2168      24 -96.2168      25 -97.5517
      26 -98.6681      27 -97.1650      28 -97.1650      29 -98.3679      30 -96.2540
      31 -96.0857      32 -96.0857      33 -79.7249      34 -79.7249      35 -79.9412
      36 -79.9412      37 -79.8971      38 -79.8971      39 -80.0348      40 -80.0348
      41 -79.7385      42 -79.7385      43 -79.8782      44 -79.8782      45 -79.2379
      46 -79.2379      47 -79.3461      48 -79.3461      49 -79.7043      50 -78.5047
      51 -78.5047      52 -80.1680      53 -80.1680      54 -80.5814      55 -80.5814
      56 -78.7372      57 -78.7372      58 -77.6183      59 -75.9410      60 -75.9410
      61 -76.1089      62 -76.1089      63 -75.9147      64 -75.9147      65 -75.8662
      66 -75.8662      67 -75.8787      68 -75.8787      69 -76.2023      70 -76.2023
      71 -76.0835      72 -76.0835      73 -75.9927      74 -75.9927      75 -80.8235
      76 -79.7288      77 -82.1991      78 -78.5112      79 -78.5112      80 -81.4217
      81 -81.4217      82 -81.3974      83 -81.3974      84 -77.5792      85 -77.5792
      86 -79.6901      87 -42.5083      88 -43.3505      89 -41.2549      90 -41.2549
      91 -42.6701      92 -42.6701      93 -42.6290      94 -42.6290      95 -43.7249
      96 -43.7249      97 -43.8373      98 -43.8373      99 -44.0932     100 -44.0932
     101 -42.1404     102 -42.1404     103 -42.7003     104 -42.7003     105 -41.6559
     106 -41.4145     107 -44.6666     108 -44.0857     109 -44.1860     110 -45.9376
     111 -44.6779     112 -45.9098     113 -42.5328     114 -42.5328     115 -41.7090
     116 -41.7090     117 -45.2750     118 -45.2750     119 -44.5652     120 -44.5652
     121 -45.0220     122 -45.0220     123 -44.2643     124 -44.2643     125 -41.5779
     126 -41.5779     127 -39.9601     128 -39.9601     129 -41.5165     130 -42.8484
 
 
 
 E-fermi :  -2.1337     XC(G=0):  -4.2204     alpha+bet : -3.1975

 Fermi energy:        -2.1336836906

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9535      2.00000
      2     -31.8019      2.00000
      3     -31.2650      2.00000
      4     -31.2649      2.00000
      5     -30.3908      2.00000
      6     -30.1252      2.00000
      7     -30.0212      2.00000
      8     -30.0202      2.00000
      9     -28.5100      2.00000
     10     -28.5051      2.00000
     11     -28.4947      2.00000
     12     -28.4892      2.00000
     13     -26.8404      2.00000
     14     -26.0472      2.00000
     15     -26.0232      2.00000
     16     -25.8592      2.00000
     17     -25.8579      2.00000
     18     -25.4634      2.00000
     19     -25.2744      2.00000
     20     -25.2248      2.00000
     21     -24.8026      2.00000
     22     -24.8009      2.00000
     23     -24.7750      2.00000
     24     -24.7695      2.00000
     25     -24.6631      2.00000
     26     -24.6608      2.00000
     27     -24.5065      2.00000
     28     -24.5014      2.00000
     29     -24.4729      2.00000
     30     -24.4713      2.00000
     31     -24.3851      2.00000
     32     -24.3454      2.00000
     33     -24.3447      2.00000
     34     -24.2641      2.00000
     35     -24.2167      2.00000
     36     -24.2077      2.00000
     37     -24.1905      2.00000
     38     -24.1593      2.00000
     39     -24.1408      2.00000
     40     -24.1325      2.00000
     41     -23.7849      2.00000
     42     -23.4853      2.00000
     43     -23.4812      2.00000
     44     -23.1279      2.00000
     45     -23.1257      2.00000
     46     -23.0788      2.00000
     47     -23.0778      2.00000
     48     -22.4008      2.00000
     49     -22.2622      2.00000
     50     -22.2606      2.00000
     51     -20.7472      2.00000
     52     -20.7467      2.00000
     53     -20.6512      2.00000
     54     -20.6480      2.00000
     55     -20.4979      2.00000
     56     -20.4978      2.00000
     57     -20.4884      2.00000
     58     -20.4850      2.00000
     59     -20.3456      2.00000
     60     -20.3447      2.00000
     61     -20.2338      2.00000
     62     -20.2316      2.00000
     63     -18.4272      2.00000
     64     -18.2766      2.00000
     65     -17.2403      2.00000
     66     -16.7949      2.00000
     67     -16.7255      2.00000
     68     -15.9529      2.00000
     69     -15.9401      2.00000
     70     -15.8330      2.00000
     71     -15.5037      2.00000
     72     -15.3329      2.00000
     73     -15.3056      2.00000
     74     -15.2951      2.00000
     75     -15.2760      2.00000
     76     -15.1421      2.00000
     77     -14.8131      2.00000
     78     -14.8036      2.00000
     79     -14.7856      2.00000
     80     -14.7656      2.00000
     81     -14.7603      2.00000
     82     -14.7510      2.00000
     83     -14.7379      2.00000
     84     -14.5185      2.00000
     85     -14.3934      2.00000
     86     -14.3214      2.00000
     87     -14.1929      2.00000
     88     -13.9696      2.00000
     89     -13.9639      2.00000
     90     -13.8591      2.00000
     91     -13.8443      2.00000
     92     -13.8405      2.00000
     93     -13.7117      2.00000
     94     -13.7016      2.00000
     95     -13.6643      2.00000
     96     -13.6313      2.00000
     97     -13.5860      2.00000
     98     -13.5823      2.00000
     99     -13.5726      2.00000
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    334       3.5003      0.00000
    335       3.5145      0.00000
    336       3.5542      0.00000
    337       3.5937      0.00000
    338       3.6333      0.00000
    339       3.6445      0.00000
    340       3.7308      0.00000
    341       3.7355      0.00000
    342       3.7651      0.00000
    343       3.8185      0.00000
    344       3.8431      0.00000
    345       3.8610      0.00000
    346       3.8737      0.00000
    347       3.9482      0.00000
    348       3.9822      0.00000
    349       4.0037      0.00000
    350       4.0121      0.00000
    351       4.0796      0.00000
    352       4.1027      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.314  -0.000  -0.001   0.003  -0.000  -0.001   0.003
 -0.314  -1.853  -0.000  -0.001   0.004  -0.000  -0.001   0.004
 -0.000  -0.000 -17.280   0.000  -0.000 -17.015   0.000  -0.000
 -0.001  -0.001   0.000 -17.295  -0.002   0.000 -17.029  -0.002
  0.003   0.004  -0.000  -0.002 -17.298  -0.000  -0.002 -17.032
 -0.000  -0.000 -17.015   0.000  -0.000 -16.746   0.000  -0.000
 -0.001  -0.001   0.000 -17.029  -0.002   0.000 -16.760  -0.001
  0.003   0.004  -0.000  -0.002 -17.032  -0.000  -0.001 -16.764
 -0.000  -0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.002  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000  -0.000   0.004  -0.001  -0.000   0.003  -0.001
 -0.007  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.020   0.063   0.000   0.021  -0.064   0.000   0.000   0.002   0.001   0.005
 -0.007   0.181   0.000   0.008  -0.168   0.000   0.003   0.130   0.000   0.000  -0.008  -0.008  -0.015
  0.000   0.000   3.847   0.000   0.000  -1.724   0.000   0.000  -0.066   0.041   0.000   0.000   0.000
 -0.020   0.008   0.000   2.695  -0.236   0.000  -0.747   0.213   0.000   0.000  -0.002  -0.015  -0.036
  0.063  -0.168   0.000  -0.236   2.536   0.000   0.213  -0.623   0.000   0.000   0.029  -0.025   0.002
  0.000   0.000  -1.724   0.000   0.000   1.617   0.000   0.000   0.054  -0.034   0.000   0.000   0.000
  0.021   0.003   0.000  -0.747   0.213   0.000   0.809  -0.191   0.000   0.000   0.005   0.008   0.031
 -0.064   0.130   0.000   0.213  -0.623   0.000  -0.191   0.719   0.000   0.000  -0.022   0.023  -0.008
  0.000   0.000  -0.066   0.000   0.000   0.054   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.041   0.000   0.000  -0.034   0.000   0.000  -0.002   0.008   0.000   0.000   0.000
  0.002  -0.008   0.000  -0.002   0.029   0.000   0.005  -0.022   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.008   0.000  -0.015  -0.025   0.000   0.008   0.023   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.015   0.000  -0.036   0.002   0.000   0.031  -0.008   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1195968
  Edisp (eV):   -8.45157

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   92874.52063 91177.02594************     0.00000     0.00000    98.48103
  Hartree101942.58085100921.79687-89628.10522    -0.00000    -0.00000   179.59497
  E(xc)   -2501.90879 -2505.33877 -2504.90981     0.00000     0.00000     0.98236
  Local  ************************184948.09683    -0.00000     0.00000  -270.92204
  n-local  -661.77718  -675.73843  -672.19029    -0.00000     0.00000   -11.58489
  augment   147.92861   160.89619   161.20324    -0.00000    -0.00000    -1.51059
  Kinetic 10098.77558 10313.23814 10273.76131     0.00000     0.00000     6.30435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.56055    -8.79652    -7.17896    -0.00000     0.00000     0.34738
  -------------------------------------------------------------------------------------
  Total       6.53368     6.42517    -4.92124     0.00000     0.00000     1.69258
  in kB       2.84112     2.79394    -2.13996     0.00000     0.00000     0.73601
  external pressure =        1.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.143E+03 0.850E-12 0.896E+03   -.142E+03 -.489E-14 -.896E+03   -.161E+01 0.000E+00 0.467E+00   0.399E+00 0.214E-11 -.653E+00
   -.150E+03 -.264E-16 -.635E+02   0.149E+03 -.105E-13 0.604E+02   0.794E+00 0.000E+00 0.352E+01   0.113E+00 0.104E-11 -.689E+00
   0.735E+02 -.780E+02 0.145E+03   -.736E+02 0.776E+02 -.147E+03   -.394E-01 0.385E+00 0.309E+01   0.488E-01 -.542E-01 -.417E+00
   0.735E+02 0.780E+02 0.145E+03   -.736E+02 -.776E+02 -.147E+03   -.394E-01 -.385E+00 0.309E+01   0.488E-01 0.542E-01 -.417E+00
   -.113E+03 0.263E-11 0.100E+02   0.114E+03 0.218E-13 -.116E+02   -.763E+00 0.000E+00 0.193E+01   -.163E-01 -.135E-11 -.436E+00
   0.126E+03 -.143E-11 0.927E+03   -.124E+03 0.888E-14 -.929E+03   -.172E+01 0.000E+00 0.200E+01   -.254E+00 -.769E-12 -.124E+00
   -.590E+02 -.971E+02 0.812E+03   0.603E+02 0.969E+02 -.815E+03   -.656E+00 0.911E-01 0.285E+01   -.569E+00 0.107E+00 -.598E+00
   -.590E+02 0.971E+02 0.812E+03   0.603E+02 -.969E+02 -.815E+03   -.656E+00 -.911E-01 0.285E+01   -.569E+00 -.107E+00 -.598E+00
   0.437E+01 0.712E+01 0.857E+02   -.459E+01 -.680E+01 -.872E+02   0.276E+00 -.524E+00 0.176E+01   0.796E-02 -.192E-01 -.227E+00
   0.437E+01 -.712E+01 0.857E+02   -.459E+01 0.680E+01 -.872E+02   0.276E+00 0.524E+00 0.176E+01   0.796E-02 0.192E-01 -.227E+00
   0.108E+02 0.171E+02 -.223E+03   -.108E+02 -.162E+02 0.222E+03   0.243E-01 -.867E+00 0.108E+01   -.265E-01 0.946E-01 -.109E+00
   0.108E+02 -.171E+02 -.223E+03   -.108E+02 0.162E+02 0.222E+03   0.243E-01 0.867E+00 0.108E+01   -.265E-01 -.946E-01 -.109E+00
   0.212E+02 0.259E-12 -.217E+03   -.208E+02 -.772E-14 0.217E+03   -.263E+00 0.000E+00 -.676E+00   -.516E-02 -.918E-13 -.399E-01
   0.312E+02 0.246E-12 -.281E+03   -.317E+02 0.631E-14 0.280E+03   0.378E+00 0.000E+00 0.102E+01   0.845E-01 0.586E-13 -.171E+00
   -.591E+00 -.162E+02 -.176E+03   0.713E+00 0.156E+02 0.177E+03   -.293E+00 0.510E+00 -.944E+00   0.136E-01 0.403E-01 -.763E-01
   -.591E+00 0.162E+02 -.176E+03   0.713E+00 -.156E+02 0.177E+03   -.293E+00 -.510E+00 -.944E+00   0.136E-01 -.403E-01 -.763E-01
   0.150E+02 0.146E+02 -.351E+03   -.122E+02 -.152E+02 0.343E+03   -.308E+01 0.727E+00 0.808E+01   -.150E-01 0.574E-01 -.291E+00
   0.150E+02 -.146E+02 -.351E+03   -.122E+02 0.152E+02 0.343E+03   -.308E+01 -.727E+00 0.808E+01   -.150E-01 -.574E-01 -.291E+00
   0.231E+02 -.128E+02 -.385E+03   -.202E+02 0.138E+02 0.381E+03   -.311E+01 -.150E+01 0.399E+01   0.973E-01 0.224E+00 -.466E+00
   0.231E+02 0.128E+02 -.385E+03   -.202E+02 -.138E+02 0.381E+03   -.311E+01 0.150E+01 0.399E+01   0.973E-01 -.224E+00 -.466E+00
   0.334E+01 -.233E+01 0.744E+03   -.379E+01 0.262E+01 -.748E+03   0.271E+00 0.430E-01 0.471E+01   0.464E-01 -.863E-01 -.576E+00
   0.334E+01 0.233E+01 0.744E+03   -.379E+01 -.262E+01 -.748E+03   0.271E+00 -.430E-01 0.471E+01   0.464E-01 0.863E-01 -.576E+00
   -.103E+01 0.407E+02 0.693E+03   0.256E+00 -.403E+02 -.697E+03   0.102E+01 -.550E+00 0.327E+01   -.535E-03 0.107E+00 0.108E-01
   -.103E+01 -.407E+02 0.693E+03   0.256E+00 0.403E+02 -.697E+03   0.102E+01 0.550E+00 0.327E+01   -.535E-03 -.107E+00 0.108E-01
   0.101E+03 -.199E-12 0.283E+02   -.101E+03 -.218E-13 -.279E+02   -.258E+00 0.000E+00 0.280E+00   -.549E-01 0.699E-12 -.663E+00
   -.690E+02 0.790E-12 -.693E+03   0.697E+02 -.194E-14 0.693E+03   -.413E+00 0.000E+00 -.718E-01   -.195E+00 -.290E-13 -.333E+00
   -.535E+02 -.950E+02 -.188E+03   0.538E+02 0.949E+02 0.188E+03   -.245E+00 0.123E+00 0.954E+00   -.812E-02 0.444E-01 -.324E+00
   -.535E+02 0.950E+02 -.188E+03   0.538E+02 -.949E+02 0.188E+03   -.245E+00 -.123E+00 0.954E+00   -.812E-02 -.444E-01 -.324E+00
   0.382E+02 -.174E-11 0.237E+03   -.364E+02 -.151E-13 -.240E+03   -.220E+01 0.000E+00 0.392E+01   0.618E-01 -.138E-11 -.292E+00
   0.183E+02 0.307E-12 0.638E+03   -.187E+02 -.249E-13 -.638E+03   0.465E+00 0.000E+00 0.585E+00   -.445E-01 -.116E-11 -.300E+00
   -.707E+01 -.733E+02 0.351E+03   0.651E+01 0.734E+02 -.352E+03   0.432E+00 -.165E+00 0.103E+01   0.988E-01 0.176E-01 -.460E+00
   -.707E+01 0.733E+02 0.351E+03   0.651E+01 -.734E+02 -.352E+03   0.432E+00 0.165E+00 0.103E+01   0.988E-01 -.176E-01 -.460E+00
   -.275E+02 -.211E+03 -.778E+03   0.282E+02 0.239E+03 0.809E+03   -.787E+00 -.285E+02 -.303E+02   0.113E+00 0.253E+00 -.292E+00
   -.275E+02 0.211E+03 -.778E+03   0.282E+02 -.239E+03 0.809E+03   -.787E+00 0.285E+02 -.303E+02   0.113E+00 -.253E+00 -.292E+00
   -.369E+02 0.264E+03 -.612E+03   0.378E+02 -.299E+03 0.630E+03   -.827E+00 0.346E+02 -.178E+02   -.684E-01 0.132E+00 -.302E+00
   -.369E+02 -.264E+03 -.612E+03   0.378E+02 0.299E+03 0.630E+03   -.827E+00 -.346E+02 -.178E+02   -.684E-01 -.132E+00 -.302E+00
   0.264E+03 -.260E+02 -.296E+03   -.303E+03 0.343E+02 0.285E+03   0.388E+02 -.839E+01 0.117E+02   -.430E-02 0.438E-01 -.265E+00
   0.264E+03 0.260E+02 -.296E+03   -.303E+03 -.343E+02 0.285E+03   0.388E+02 0.839E+01 0.117E+02   -.430E-02 -.438E-01 -.265E+00
   -.489E+02 -.172E+03 -.627E+03   0.615E+02 0.196E+03 0.644E+03   -.126E+02 -.246E+02 -.169E+02   -.165E-01 0.581E-01 -.197E+00
   -.489E+02 0.172E+03 -.627E+03   0.615E+02 -.196E+03 0.644E+03   -.126E+02 0.246E+02 -.169E+02   -.165E-01 -.581E-01 -.197E+00
   -.387E+02 0.189E+03 -.601E+03   0.499E+02 -.223E+03 0.615E+03   -.115E+02 0.332E+02 -.127E+02   0.293E+00 0.226E+00 -.629E+00
   -.387E+02 -.189E+03 -.601E+03   0.499E+02 0.223E+03 0.615E+03   -.115E+02 -.332E+02 -.127E+02   0.293E+00 -.226E+00 -.629E+00
   0.258E+03 0.128E+02 -.308E+03   -.298E+03 -.162E+02 0.292E+03   0.394E+02 0.309E+01 0.158E+02   -.211E-01 0.218E+00 -.506E+00
   0.258E+03 -.128E+02 -.308E+03   -.298E+03 0.162E+02 0.292E+03   0.394E+02 -.309E+01 0.158E+02   -.211E-01 -.218E+00 -.506E+00
   -.123E+03 -.212E+02 0.944E+02   0.148E+03 0.234E+02 -.144E+03   -.247E+02 -.211E+01 0.494E+02   -.883E-02 0.207E-01 -.337E+00
   -.123E+03 0.212E+02 0.944E+02   0.148E+03 -.234E+02 -.144E+03   -.247E+02 0.211E+01 0.494E+02   -.883E-02 -.207E-01 -.337E+00
   -.146E+03 -.311E+02 0.459E+02   0.173E+03 0.361E+02 -.896E+02   -.272E+02 -.496E+01 0.441E+02   0.575E-01 0.942E-01 -.401E+00
   -.146E+03 0.311E+02 0.459E+02   0.173E+03 -.361E+02 -.896E+02   -.272E+02 0.496E+01 0.441E+02   0.575E-01 -.942E-01 -.401E+00
   0.100E+03 -.963E-12 -.546E+03   -.756E+02 0.304E-13 0.563E+03   -.238E+02 0.000E+00 -.166E+02   -.309E+00 0.337E-12 -.929E+00
   0.121E+02 0.918E+02 0.180E+01   -.118E+02 -.524E+02 -.279E+01   -.398E+00 -.395E+02 0.135E+01   0.356E-01 0.141E-01 -.457E+00
   0.121E+02 -.918E+02 0.180E+01   -.118E+02 0.524E+02 -.279E+01   -.398E+00 0.395E+02 0.135E+01   0.356E-01 -.141E-01 -.457E+00
   -.949E+02 -.499E+02 -.789E+03   0.110E+03 0.364E+02 0.820E+03   -.156E+02 0.136E+02 -.305E+02   -.793E-02 0.170E+00 -.182E+00
   -.949E+02 0.499E+02 -.789E+03   0.110E+03 -.364E+02 0.820E+03   -.156E+02 -.136E+02 -.305E+02   -.793E-02 -.170E+00 -.182E+00
   -.111E+03 -.437E+01 -.675E+03   0.118E+03 0.354E+02 0.683E+03   -.686E+01 -.311E+02 -.834E+01   0.592E-01 0.155E+00 -.244E+00
   -.111E+03 0.437E+01 -.675E+03   0.118E+03 -.354E+02 0.683E+03   -.686E+01 0.311E+02 -.834E+01   0.592E-01 -.155E+00 -.244E+00
   0.667E+01 0.498E+02 0.116E+03   -.261E+02 -.362E+02 -.147E+03   0.195E+02 -.135E+02 0.314E+02   -.711E-01 0.211E-01 -.517E+00
   0.667E+01 -.498E+02 0.116E+03   -.261E+02 0.362E+02 -.147E+03   0.195E+02 0.135E+02 0.314E+02   -.711E-01 -.211E-01 -.517E+00
   -.142E-01 0.977E-12 0.561E+03   -.187E+02 -.313E-13 -.602E+03   0.188E+02 0.000E+00 0.415E+02   -.114E+00 0.163E-11 -.380E+00
   0.155E+02 -.263E+03 0.896E+03   -.199E+02 0.306E+03 -.916E+03   0.436E+01 -.432E+02 0.206E+02   -.775E-02 0.263E+00 -.101E+00
   0.155E+02 0.263E+03 0.896E+03   -.199E+02 -.306E+03 -.916E+03   0.436E+01 0.432E+02 0.206E+02   -.775E-02 -.263E+00 -.101E+00
   -.716E+01 0.327E+03 0.706E+03   0.521E+01 -.374E+03 -.702E+03   0.191E+01 0.453E+02 -.323E+01   0.588E-01 0.532E+00 -.347E+00
   -.716E+01 -.327E+03 0.706E+03   0.521E+01 0.374E+03 -.702E+03   0.191E+01 -.453E+02 -.323E+01   0.588E-01 -.532E+00 -.347E+00
   -.232E+03 -.751E+02 0.981E+03   0.273E+03 0.856E+02 -.101E+04   -.397E+02 -.103E+02 0.278E+02   -.487E+00 -.381E-03 0.111E+00
   -.232E+03 0.751E+02 0.981E+03   0.273E+03 -.856E+02 -.101E+04   -.397E+02 0.103E+02 0.278E+02   -.487E+00 0.381E-03 0.111E+00
   0.247E+03 -.710E+02 0.951E+03   -.290E+03 0.832E+02 -.977E+03   0.416E+02 -.119E+02 0.260E+02   0.520E+00 -.497E-01 0.110E+00
   0.247E+03 0.710E+02 0.951E+03   -.290E+03 -.832E+02 -.977E+03   0.416E+02 0.119E+02 0.260E+02   0.520E+00 0.497E-01 0.110E+00
   0.401E+02 0.206E+03 0.100E+04   -.483E+02 -.238E+03 -.104E+04   0.808E+01 0.311E+02 0.363E+02   -.524E-01 0.358E-01 -.832E-01
   0.401E+02 -.206E+03 0.100E+04   -.483E+02 0.238E+03 -.104E+04   0.808E+01 -.311E+02 0.363E+02   -.524E-01 -.358E-01 -.832E-01
   -.227E+03 0.107E+03 0.650E+03   0.266E+03 -.112E+03 -.650E+03   -.402E+02 0.393E+01 -.121E+00   0.376E+00 0.239E+00 -.129E+00
   -.227E+03 -.107E+03 0.650E+03   0.266E+03 0.112E+03 -.650E+03   -.402E+02 -.393E+01 -.121E+00   0.376E+00 -.239E+00 -.129E+00
   -.366E+00 -.196E+03 0.280E+03   0.207E+01 0.221E+03 -.251E+03   -.162E+01 -.247E+02 -.280E+02   -.568E-02 -.239E+00 -.866E+00
   -.366E+00 0.196E+03 0.280E+03   0.207E+01 -.221E+03 -.251E+03   -.162E+01 0.247E+02 -.280E+02   -.568E-02 0.239E+00 -.866E+00
   0.160E+03 0.109E+03 0.301E+03   -.184E+03 -.116E+03 -.270E+03   0.238E+02 0.634E+01 -.312E+02   -.143E+00 0.926E-01 -.849E-01
   0.160E+03 -.109E+03 0.301E+03   -.184E+03 0.116E+03 -.270E+03   0.238E+02 -.634E+01 -.312E+02   -.143E+00 -.926E-01 -.849E-01
   0.120E+02 0.295E-11 -.855E+03   -.416E+02 0.127E-13 0.833E+03   0.289E+02 0.000E+00 0.225E+02   0.663E+00 0.160E-13 -.152E+00
   0.433E+02 -.170E-12 -.821E+03   -.151E+02 -.405E-14 0.839E+03   -.280E+02 0.000E+00 -.187E+02   -.676E-03 0.337E-12 -.415E-01
   -.457E+02 0.246E-11 -.840E+03   0.207E+02 -.505E-14 0.814E+03   0.252E+02 0.000E+00 0.268E+02   -.323E-01 0.622E-13 -.101E-01
   -.400E+02 0.693E+02 0.340E+03   0.213E+02 -.406E+02 -.345E+03   0.189E+02 -.290E+02 0.562E+01   -.152E+00 0.156E+00 -.491E+00
   -.400E+02 -.693E+02 0.340E+03   0.213E+02 0.406E+02 -.345E+03   0.189E+02 0.290E+02 0.562E+01   -.152E+00 -.156E+00 -.491E+00
   0.973E+01 0.160E+02 -.812E+03   0.116E+02 -.343E+02 0.790E+03   -.215E+02 0.182E+02 0.221E+02   0.386E-01 0.137E+00 -.660E-01
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   0.805E+02 0.156E-12 -.107E+03   -.884E+02 -.332E-14 0.109E+03   0.770E+01 0.000E+00 -.217E+01   -.762E-01 0.500E-13 -.106E+00
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   -.470E+02 -.317E+02 -.523E+02   0.505E+02 0.329E+02 0.476E+02   -.362E+01 -.124E+01 0.483E+01   0.241E-02 0.201E-01 -.405E-01
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   0.294E+02 -.429E+02 -.112E+03   -.354E+02 0.466E+02 0.111E+03   0.626E+01 -.385E+01 0.135E+01   -.479E-02 0.193E-01 -.291E-01
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   -.655E+02 -.474E+02 -.863E+02   0.714E+02 0.526E+02 0.852E+02   -.567E+01 -.510E+01 0.112E+01   -.340E-02 -.212E-01 -.465E-01
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   -.488E+01 -.770E+02 0.502E+01   0.627E+01 0.848E+02 -.381E+01   -.140E+01 -.757E+01 -.114E+01   -.111E-01 -.773E-02 -.866E-01
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   0.356E+02 0.166E-12 -.536E+01   -.395E+02 -.885E-15 0.127E+02   0.380E+01 0.000E+00 -.718E+01   -.158E-01 0.191E-12 -.737E-01
   -.763E+02 -.807E-12 0.685E+02   0.844E+02 0.675E-16 -.668E+02   -.802E+01 0.000E+00 -.165E+01   -.391E-02 0.284E-12 -.588E-01
   -.329E+01 -.496E-13 -.226E+03   0.333E+01 0.628E-15 0.235E+03   -.132E+00 0.000E+00 -.844E+01   0.872E-01 0.603E-14 0.413E-01
   -.742E+02 0.145E-12 -.113E+03   0.813E+02 0.323E-14 0.110E+03   -.705E+01 0.000E+00 0.266E+01   0.526E-01 0.545E-14 -.314E-01
   0.735E+01 0.106E-13 -.156E+03   -.626E+01 0.258E-14 0.165E+03   -.106E+01 0.000E+00 -.829E+01   0.148E-02 -.175E-12 -.311E-01
   0.818E+01 0.162E-12 -.221E+03   -.999E+01 -.692E-16 0.229E+03   0.177E+01 0.000E+00 -.832E+01   -.277E-02 0.318E-13 0.915E-02
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   -.961E+02 0.428E-12 -.130E+03   0.105E+03 -.978E-15 0.129E+03   -.841E+01 0.000E+00 0.119E+01   -.154E-02 -.515E-14 -.422E-02
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   -.700E+02 -.245E+02 -.716E+01   0.769E+02 0.257E+02 0.120E+02   -.683E+01 -.102E+01 -.491E+01   -.193E-01 -.123E-01 -.627E-01
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   0.366E+01 -.731E+02 0.118E+03   -.480E+01 0.795E+02 -.122E+03   0.135E+01 -.636E+01 0.424E+01   -.233E-01 -.381E-01 -.635E-01
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   0.600E+02 -.240E+02 -.197E+03   -.656E+02 0.268E+02 0.203E+03   0.568E+01 -.284E+01 -.542E+01   0.845E-02 -.272E-01 0.432E-03
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   0.748E+02 0.238E+02 -.169E+03   -.818E+02 -.261E+02 0.172E+03   0.723E+01 0.220E+01 -.310E+01   -.831E-01 0.570E-01 0.135E-01
   0.748E+02 -.238E+02 -.169E+03   -.818E+02 0.261E+02 0.172E+03   0.723E+01 -.220E+01 -.310E+01   -.831E-01 -.570E-01 0.135E-01
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   -.457E+02 -.568E+02 -.158E+03   0.506E+02 0.625E+02 0.159E+03   -.479E+01 -.528E+01 -.143E+01   -.355E-01 -.957E-01 0.109E-01
   -.332E+02 0.856E+02 0.860E+02   0.371E+02 -.927E+02 -.877E+02   -.383E+01 0.697E+01 0.183E+01   0.220E-01 0.320E-01 -.600E-01
   -.332E+02 -.856E+02 0.860E+02   0.371E+02 0.927E+02 -.877E+02   -.383E+01 -.697E+01 0.183E+01   0.220E-01 -.320E-01 -.600E-01
   0.165E+02 0.940E+01 0.109E+03   -.197E+02 -.892E+01 -.113E+03   0.318E+01 -.591E+00 0.429E+01   0.631E-01 0.387E-01 -.463E-01
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   0.191E+02 0.283E-13 -.213E+02   -.209E+02 -.889E-15 0.247E+02   0.207E+01 0.000E+00 -.357E+01   0.234E-02 -.242E-12 -.398E-01
   0.754E+02 -.204E-12 -.358E+02   -.832E+02 0.258E-14 0.342E+02   0.780E+01 0.000E+00 0.157E+01   0.155E-03 -.256E-12 -.370E-01
 -----------------------------------------------------------------------------------------------
   0.411E+02 0.798E-10 -.281E+03   0.242E-12 0.497E-13 -.313E-11   -.414E+02 0.000E+00 0.309E+03   0.271E+00 -.394E-14 -.279E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.37119      8.02780      1.18876         0.002423      0.000000      0.004853
      4.93633      8.02780      5.62835         0.045798      0.000000     -0.043089
      5.33471     12.94808      4.22836        -0.006766      0.000524      0.060426
      5.33471      3.10752      4.22836        -0.006766     -0.000524      0.060426
      0.61844      0.00000      5.37730        -0.081207      0.000000     -0.037836
      3.20679      0.00000      1.06809         0.010901      0.000000     -0.190493
      2.70163      5.38318      1.69476         0.006053     -0.039096     -0.019229
      2.70163     10.67242      1.69476         0.006053      0.039096     -0.019229
      9.14122     11.77663      3.09155         0.075542     -0.194067      0.136470
      9.14122      4.27897      3.09155         0.075542      0.194067      0.136470
      1.06493     11.71881      8.63309        -0.021211      0.065201      0.031984
      1.06493      4.33679      8.63309        -0.021211     -0.065201      0.031984
      8.05039      0.00000      8.99813         0.137120      0.000000     -0.272496
      3.13322      8.02780      9.19448        -0.050192      0.000000     -0.125719
      5.93641     12.33513      8.26320        -0.129771      0.026877     -0.032913
      5.93641      3.72047      8.26320        -0.129771     -0.026877     -0.032913
      8.50678     13.37376      7.15479        -0.299457      0.227216      0.234847
      8.50678      2.68184      7.15479        -0.299457     -0.227216      0.234847
      3.65355     10.84176      7.48586        -0.195912     -0.393245      0.224655
      3.65355      5.21384      7.48586        -0.195912      0.393245      0.224655
      9.20836      5.25683      0.58393        -0.156513      0.256076      0.292085
      9.20836     10.79877      0.58393        -0.156513     -0.256076      0.292085
      4.79969      2.96443      0.82000         0.247317      0.018335     -0.063273
      4.79969     13.09117      0.82000         0.247317     -0.018335     -0.063273
      1.88574      8.02780      5.21612        -0.081736      0.000000      0.001520
      7.98774      8.02780      8.91619         0.150152      0.000000      0.081777
      2.87024     14.09535      6.33422         0.033642     -0.019459      0.033234
      2.87024      1.96025      6.33422         0.033642      0.019459      0.033234
      6.75499      0.00000      4.44565        -0.203531      0.000000      0.346950
      0.29244      0.00000      2.45932        -0.012109      0.000000     -0.132485
      5.65036      6.16959      3.40332        -0.035545     -0.064664     -0.007122
      5.65036      9.88601      3.40332        -0.035545      0.064664     -0.007122
      4.00921     11.88645      8.52063         0.026383      0.061102      0.096759
      4.00921      4.16915      8.52063         0.026383     -0.061102      0.096759
      8.87315     12.13307      7.93908         0.001972      0.045685      0.070393
      8.87315      3.92253      7.93908         0.001972     -0.045685      0.070393
      7.00815     13.40652      7.07550        -0.013035     -0.069680     -0.081439
      7.00815      2.64908      7.07550        -0.013035      0.069680     -0.081439
      8.87459     14.56762      8.05905         0.034525     -0.147407     -0.004761
      8.87459      1.48798      8.05905         0.034525      0.147407     -0.004761
      3.97287      9.50368      8.11452        -0.007886      0.052459     -0.098456
      3.97287      6.55192      8.11452        -0.007886     -0.052459     -0.098456
      2.17649     10.90971      7.26366         0.198716     -0.027387     -0.041597
      2.17649      5.14589      7.26366         0.198716      0.027387     -0.041597
      9.16967     13.47492      5.89409         0.085033      0.069143     -0.042861
      9.16967      2.58068      5.89409         0.085033     -0.069143     -0.042861
      4.46125     11.01405      6.29417         0.039029      0.098909     -0.084775
      4.46125      5.04155      6.29417         0.039029     -0.098909     -0.084775
      1.40141      8.02780      8.12200         0.332689      0.000000      0.176126
      7.96303     11.03757      4.79537        -0.068152     -0.093815     -0.075491
      7.96303      5.01803      4.79537        -0.068152      0.093815     -0.075491
      1.67075     13.60827      8.99033        -0.186514      0.177734     -0.122645
      1.67075      2.44733      8.99033        -0.186514     -0.177734     -0.122645
      6.45734     10.54057      8.87109        -0.137501      0.175392      0.100557
      6.45734      5.51503      8.87109        -0.137501     -0.175392      0.100557
      1.15212     10.87140      4.41693         0.031725      0.123741     -0.004431
      1.15212      5.18420      4.41693         0.031725     -0.123741     -0.004431
      3.19429      8.02780      2.21883        -0.018700      0.000000      0.007265
      4.57402      4.32033      0.28567        -0.063077      0.058725      0.039417
      4.57402     11.73527      0.28567        -0.063077     -0.058725      0.039417
      9.16802      3.81209      0.96150         0.013454     -0.406685      0.156940
      9.16802     12.24351      0.96150         0.013454      0.406685      0.156940
      0.82836      5.56486     -0.15274         0.449572      0.127437     -0.370970
      0.82836     10.49074     -0.15274         0.449572     -0.127437     -0.370970
      8.00463      5.68114     -0.11303        -0.491262      0.282359     -0.401235
      8.00463     10.37446     -0.11303        -0.491262     -0.282359     -0.401235
      4.48365      1.94906     -0.19755        -0.152225     -0.154125      0.055587
      4.48365     14.10654     -0.19755        -0.152225      0.154125      0.055587
      6.24681      2.83808      1.19146        -0.117769     -0.084672      0.109761
      6.24681     13.21752      1.19146        -0.117769      0.084672      0.109761
      9.25563      5.96573      1.97107         0.105850     -0.088851      0.316176
      9.25563     10.08987      1.97107         0.105850      0.088851      0.316176
      3.95135      2.73685      2.06551         0.003338     -0.033763     -0.072013
      3.95135     13.31875      2.06551         0.003338      0.033763     -0.072013
      5.04616      8.02780     10.19058         0.058880      0.000000      0.074412
      6.51946      0.00000     10.15779         0.178208      0.000000     -0.241073
     -0.20049      0.00000     10.50309         0.184001      0.000000      0.269221
      1.05888      2.92143      3.10413        -0.019670     -0.178314     -0.049515
      1.05888     13.13417      3.10413        -0.019670      0.178314     -0.049515
      6.00932     13.28450     10.05730        -0.146278     -0.041802      0.101659
      6.00932      2.77110     10.05730        -0.146278      0.041802      0.101659
      0.88266     10.63971     10.32919        -0.207731      0.325614     -0.128506
      0.88266      5.41589     10.32919        -0.207731     -0.325614     -0.128506
      7.78771      2.76820      3.14028        -0.130567     -0.127201     -0.277254
      7.78771     13.28740      3.14028        -0.130567      0.127201     -0.277254
      5.20307      0.00000      6.95315         0.072067      0.000000      0.065888
      1.49168      8.02780      7.11265        -0.093265      0.000000      0.019573
      0.45391      8.02780      8.37414        -0.143816      0.000000      0.007495
      7.16025     10.54444      4.40333         0.129891     -0.006266     -0.069921
      7.16025      5.51116      4.40333         0.129891      0.006266     -0.069921
      8.51431     10.37187      5.24097         0.025318     -0.023563     -0.106260
      8.51431      5.68373      5.24097         0.025318      0.023563     -0.106260
      2.25247     13.81830      8.15786        -0.095448      0.017012      0.019505
      2.25247      2.23730      8.15786        -0.095448     -0.017012      0.019505
      0.83442     14.11964      8.79524         0.248527     -0.057692     -0.039455
      0.83442      1.93596      8.79524         0.248527      0.057692     -0.039455
      7.17269      9.87365      8.72442         0.203847     -0.055341     -0.027608
      7.17269      6.18195      8.72442         0.203847      0.055341     -0.027608
      5.62943     10.00641      8.88845        -0.137552     -0.173613     -0.017272
      5.62943      6.04919      8.88845        -0.137552      0.173613     -0.017272
      1.33972      9.91620      4.58323        -0.031330     -0.139080     -0.031080
      1.33972      6.13940      4.58323        -0.031330      0.139080     -0.031080
      1.59006     11.33419      5.15415        -0.064758      0.051604      0.014947
      1.59006      4.72141      5.15415        -0.064758     -0.051604      0.014947
      2.76189      8.02780      3.09508        -0.090124      0.000000      0.068805
      4.14776      8.02780      2.44112         0.054825      0.000000      0.013872
      5.08498      8.02780     11.16068        -0.022774      0.000000      0.149509
      5.98429      8.02780      9.85436         0.004446      0.000000      0.040087
      5.31206      0.00000      7.91205         0.054630      0.000000      0.180078
     -0.38116      0.00000     11.45831        -0.056633      0.000000     -0.034439
      5.58761      0.00000      9.92735        -0.571707      0.000000     -0.083467
      0.76536      0.00000     10.38696         0.044230      0.000000     -0.014842
      1.83778      2.78677      3.66632         0.070016     -0.095015     -0.106797
      1.83778     13.26883      3.66632         0.070016      0.095015     -0.106797
      0.90402      2.09263      2.58032         0.153819      0.038856      0.163732
      0.90402     13.96297      2.58032         0.153819     -0.038856      0.163732
      5.34128     12.97208     10.69625         0.109585      0.041198     -0.092701
      5.34128      3.08352     10.69625         0.109585     -0.041198     -0.092701
      6.16683     14.24857     10.22979         0.238779      0.244803      0.053826
      6.16683      1.80703     10.22979         0.238779     -0.244803      0.053826
      0.01823     10.36378     10.69984         0.124518     -0.085188     -0.078095
      0.01823      5.69182     10.69984         0.124518      0.085188     -0.078095
      1.52977      9.90090     10.52178         0.101959     -0.355945      0.070646
      1.52977      6.15470     10.52178         0.101959      0.355945      0.070646
      8.24923      1.93496      2.91459         0.037088     -0.083031      0.118115
      8.24923     14.12064      2.91459         0.037088      0.083031      0.118115
      7.15132      2.86704      2.30766         0.054249     -0.051599      0.038615
      7.15132     13.18856      2.30766         0.054249      0.051599      0.038615
      6.07974      0.00000      5.60496         0.207889      0.000000     -0.185026
      4.22859      0.00000      6.78772         0.019902      0.000000     -0.131795
 -----------------------------------------------------------------------------------
    total drift:                               -0.016272      0.000000     -0.077873


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.3211769196 eV

  energy  without entropy=     -665.2446407496  energy(sigma->0) =     -665.28290883
 
 d Force = 0.1281389E-01[-0.224E-02, 0.279E-01]  d Energy = 0.1502229E-01-0.221E-02
 d Force = 0.1721211E+03[ 0.172E+03, 0.172E+03]  d Ewald  = 0.1721212E+03-0.737E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3191189E-03  (-0.6976659E+01)
 number of electron     559.9999873 magnetization 
 augmentation part       34.4777098 magnetization 

  free energy =  -0.656870715642E+03  energy without entropy=  -0.656800880684E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1091241E+01  (-0.2249791E+01)
 number of electron     559.9999876 magnetization 
 augmentation part       34.7228990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4583
  0.4583

  free energy =  -0.657961957000E+03  energy without entropy=  -0.657910942375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.6468108E+00  (-0.9221998E-01)
 number of electron     559.9999875 magnetization 
 augmentation part       34.7329217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6055
  0.6055  0.6055

  free energy =  -0.657315146239E+03  energy without entropy=  -0.657266492803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4437584E-01  (-0.2625562E+00)
 number of electron     559.9999880 magnetization 
 augmentation part       34.4418369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5140
  0.7140  0.7140  0.1142

  free energy =  -0.657270770399E+03  energy without entropy=  -0.657216525405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2869481E+00  (-0.7575398E-01)
 number of electron     559.9999875 magnetization 
 augmentation part       34.5043776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5177
  0.9506  0.4916  0.4916  0.1369

  free energy =  -0.656983822251E+03  energy without entropy=  -0.656903881387E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2281802E-02  (-0.4050669E-01)
 number of electron     559.9999876 magnetization 
 augmentation part       34.6063890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5870
  0.9741  0.9741  0.4274  0.4274  0.1323

  free energy =  -0.656986104052E+03  energy without entropy=  -0.656922554059E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4274161E-01  (-0.9952858E-01)
 number of electron     559.9999873 magnetization 
 augmentation part       34.4761767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6504
  1.5896  0.6287  0.6287  0.6981  0.1322  0.2250

  free energy =  -0.657028845661E+03  energy without entropy=  -0.656964026412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4025039E-01  (-0.1335777E+00)
 number of electron     559.9999877 magnetization 
 augmentation part       34.5735749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7039
  2.0519  0.8193  0.6715  0.6715  0.3582  0.1314  0.2234

  free energy =  -0.656988595273E+03  energy without entropy=  -0.656921378268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.8575938E-02  (-0.3635117E-02)
 number of electron     559.9999876 magnetization 
 augmentation part       34.5968555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7198
  2.3333  0.8249  0.6746  0.6746  0.4434  0.4434  0.1315  0.2329

  free energy =  -0.656980019335E+03  energy without entropy=  -0.656912517908E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.3603511E-02  (-0.1294920E-02)
 number of electron     559.9999876 magnetization 
 augmentation part       34.6074840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7268
  2.3221  0.8607  0.8607  0.5852  0.5852  0.6499  0.1314  0.2282  0.3176

  free energy =  -0.656983622846E+03  energy without entropy=  -0.656920384879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1831051E-02  (-0.2570253E-03)
 number of electron     559.9999876 magnetization 
 augmentation part       34.6028337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7450
  2.3767  1.0134  1.0134  0.6208  0.6208  0.6646  0.3890  0.3890  0.1315  0.2304

  free energy =  -0.656981791795E+03  energy without entropy=  -0.656917081223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.7304124E-02  (-0.8401774E-03)
 number of electron     559.9999876 magnetization 
 augmentation part       34.6077207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7401
  2.2627  1.0865  1.0865  0.6651  0.6651  0.6642  0.5078  0.5078  0.1315  0.2295
  0.3343

  free energy =  -0.656974487671E+03  energy without entropy=  -0.656908244737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(  13)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.2751335E-02  (-0.2912798E-03)
 number of electron     559.9999876 magnetization 
 augmentation part       34.5963949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7390
  2.2695  1.0246  1.0246  0.7741  0.7741  0.7206  0.5770  0.5770  0.1315  0.2297
  0.3828  0.3828

  free energy =  -0.656971736335E+03  energy without entropy=  -0.656902048697E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(  14)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1146292E-02  (-0.2050669E-03)
 number of electron     559.9999875 magnetization 
 augmentation part       34.5947006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8585
  2.1257  1.6571  1.6571  1.1346  0.6305  0.6305  0.8098  0.8098  0.1315  0.2297
  0.4967  0.4967  0.3506

  free energy =  -0.656970590043E+03  energy without entropy=  -0.656899742748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(  15)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.5550646E-03  (-0.8012446E-04)
 number of electron     559.9999875 magnetization 
 augmentation part       34.5947006 magnetization 

  free energy =  -0.656970034979E+03  energy without entropy=  -0.656896509400E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4446       2 -39.2600       3 -38.5192       4 -38.5192       5 -39.0535
       6 -37.6521       7 -37.2738       8 -37.2738       9 -42.0471      10 -42.0471
      11 -44.9188      12 -44.9188      13 -45.0604      14 -44.4455      15 -44.9299
      16 -44.9299      17-100.1113      18-100.1113      19-100.0503      20-100.0503
      21 -96.2758      22 -96.2758      23 -96.2096      24 -96.2096      25 -97.5621
      26 -98.6829      27 -97.1224      28 -97.1224      29 -98.3354      30 -96.2223
      31 -96.0707      32 -96.0707      33 -79.6537      34 -79.6537      35 -79.9030
      36 -79.9030      37 -79.9111      38 -79.9111      39 -80.0064      40 -80.0064
      41 -79.8057      42 -79.8057      43 -79.8971      44 -79.8971      45 -79.1869
      46 -79.1869      47 -79.3056      48 -79.3056      49 -79.7073      50 -78.5172
      51 -78.5172      52 -80.1043      53 -80.1043      54 -80.6026      55 -80.6026
      56 -78.7282      57 -78.7282      58 -77.5961      59 -75.9658      60 -75.9658
      61 -76.1688      62 -76.1688      63 -75.9231      64 -75.9231      65 -75.9095
      66 -75.9095      67 -75.9017      68 -75.9017      69 -76.1979      70 -76.1979
      71 -76.1910      72 -76.1910      73 -75.9144      74 -75.9144      75 -80.8438
      76 -79.7203      77 -82.1871      78 -78.4945      79 -78.4945      80 -81.3739
      81 -81.3739      82 -81.3714      83 -81.3714      84 -77.5844      85 -77.5844
      86 -79.6508      87 -42.4788      88 -43.2995      89 -41.3082      90 -41.3082
      91 -42.6879      92 -42.6879      93 -42.5668      94 -42.5668      95 -43.7088
      96 -43.7088      97 -43.8309      98 -43.8309      99 -44.1196     100 -44.1196
     101 -42.1170     102 -42.1170     103 -42.7167     104 -42.7167     105 -41.6175
     106 -41.3995     107 -44.6679     108 -44.1021     109 -44.1164     110 -45.9617
     111 -44.5793     112 -45.9757     113 -42.5030     114 -42.5030     115 -41.7387
     116 -41.7387     117 -45.2769     118 -45.2769     119 -44.4767     120 -44.4767
     121 -45.0221     122 -45.0221     123 -44.1434     124 -44.1434     125 -41.5891
     126 -41.5891     127 -40.0087     128 -40.0087     129 -41.4836     130 -42.7947
 
 
 
 E-fermi :  -2.1603     XC(G=0):  -4.2211     alpha+bet : -3.1975

 Fermi energy:        -2.1602954079

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9865      2.00000
      2     -31.7800      2.00000
      3     -31.2454      2.00000
      4     -31.2454      2.00000
      5     -30.3690      2.00000
      6     -30.1541      2.00000
      7     -30.0158      2.00000
      8     -30.0149      2.00000
      9     -28.4945      2.00000
     10     -28.4891      2.00000
     11     -28.4644      2.00000
     12     -28.4586      2.00000
     13     -26.8721      2.00000
     14     -26.0089      2.00000
     15     -25.9836      2.00000
     16     -25.8164      2.00000
     17     -25.8151      2.00000
     18     -25.4772      2.00000
     19     -25.2858      2.00000
     20     -25.2344      2.00000
     21     -24.7397      2.00000
     22     -24.7336      2.00000
     23     -24.7265      2.00000
     24     -24.7247      2.00000
     25     -24.6594      2.00000
     26     -24.6571      2.00000
     27     -24.5132      2.00000
     28     -24.5078      2.00000
     29     -24.4514      2.00000
     30     -24.4492      2.00000
     31     -24.3315      2.00000
     32     -24.3054      2.00000
     33     -24.3040      2.00000
     34     -24.2866      2.00000
     35     -24.2004      2.00000
     36     -24.1860      2.00000
     37     -24.1474      2.00000
     38     -24.1320      2.00000
     39     -24.0949      2.00000
     40     -24.0947      2.00000
     41     -23.7362      2.00000
     42     -23.4822      2.00000
     43     -23.4779      2.00000
     44     -23.1335      2.00000
     45     -23.1323      2.00000
     46     -23.0971      2.00000
     47     -23.0952      2.00000
     48     -22.3709      2.00000
     49     -22.2842      2.00000
     50     -22.2826      2.00000
     51     -20.7245      2.00000
     52     -20.7236      2.00000
     53     -20.5492      2.00000
     54     -20.5459      2.00000
     55     -20.5336      2.00000
     56     -20.5318      2.00000
     57     -20.5189      2.00000
     58     -20.5171      2.00000
     59     -20.3109      2.00000
     60     -20.3085      2.00000
     61     -20.2480      2.00000
     62     -20.2474      2.00000
     63     -18.3914      2.00000
     64     -18.2821      2.00000
     65     -17.2465      2.00000
     66     -16.7541      2.00000
     67     -16.6857      2.00000
     68     -15.9308      2.00000
     69     -15.9117      2.00000
     70     -15.8264      2.00000
     71     -15.5365      2.00000
     72     -15.3165      2.00000
     73     -15.3110      2.00000
     74     -15.2997      2.00000
     75     -15.2825      2.00000
     76     -15.1264      2.00000
     77     -14.8236      2.00000
     78     -14.7844      2.00000
     79     -14.7844      2.00000
     80     -14.7446      2.00000
     81     -14.7443      2.00000
     82     -14.7289      2.00000
     83     -14.7215      2.00000
     84     -14.5210      2.00000
     85     -14.3803      2.00000
     86     -14.3274      2.00000
     87     -14.1780      2.00000
     88     -13.9421      2.00000
     89     -13.9325      2.00000
     90     -13.8404      2.00000
     91     -13.8189      2.00000
     92     -13.7853      2.00000
     93     -13.6939      2.00000
     94     -13.6597      2.00000
     95     -13.6409      2.00000
     96     -13.6304      2.00000
     97     -13.5899      2.00000
     98     -13.5813      2.00000
     99     -13.5796      2.00000
    100     -13.5529      2.00000
    101     -13.5347      2.00000
    102     -13.5075      2.00000
    103     -13.4969      2.00000
    104     -13.3807      2.00000
    105     -13.1445      2.00000
    106     -13.0114      2.00000
    107     -12.5377      2.00000
    108     -12.3977      2.00000
    109     -12.3487      2.00000
    110     -12.2629      2.00000
    111     -12.2345      2.00000
    112     -12.1214      2.00000
    113     -12.0739      2.00000
    114     -12.0022      2.00000
    115     -11.9891      2.00000
    116     -11.7972      2.00000
    117     -11.7476      2.00000
    118     -11.7389      2.00000
    119     -11.7139      2.00000
    120     -11.4850      2.00000
    121     -11.3664      2.00000
    122     -11.1422      2.00000
    123     -11.1343      2.00000
    124     -11.1290      2.00000
    125     -11.1121      2.00000
    126     -11.0431      2.00000
    127     -11.0404      2.00000
    128     -11.0147      2.00000
    129     -10.9971      2.00000
    130     -10.9687      2.00000
    131     -10.9360      2.00000
    132     -10.9320      2.00000
    133     -10.8110      2.00000
    134     -10.8059      2.00000
    135     -10.7060      2.00000
    136     -10.6943      2.00000
    137     -10.4859      2.00000
    138     -10.3715      2.00000
    139     -10.2483      2.00000
    140     -10.1872      2.00000
    141     -10.1531      2.00000
    142     -10.1404      2.00000
    143     -10.0916      2.00000
    144      -9.7321      2.00000
    145      -9.6961      2.00000
    146      -9.6502      2.00000
    147      -9.4511      2.00000
    148      -9.4485      2.00000
    149      -9.1189      2.00000
    150      -9.1091      2.00000
    151      -8.9312      2.00000
    152      -8.8818      2.00000
    153      -8.8155      2.00000
    154      -8.7609      2.00000
    155      -8.7221      2.00000
    156      -8.6427      2.00000
    157      -8.5871      2.00000
    158      -8.5538      2.00000
    159      -8.4741      2.00000
    160      -8.4505      2.00000
    161      -8.4321      2.00000
    162      -8.3293      2.00000
    163      -8.3282      2.00000
    164      -8.3150      2.00000
    165      -8.3062      2.00000
    166      -8.2917      2.00000
    167      -8.2314      2.00000
    168      -8.1633      2.00000
    169      -8.1576      2.00000
    170      -8.1268      2.00000
    171      -8.1080      2.00000
    172      -8.0502      2.00000
    173      -8.0382      2.00000
    174      -8.0335      2.00000
    175      -7.9883      2.00000
    176      -7.9682      2.00000
    177      -7.8993      2.00000
    178      -7.8681      2.00000
    179      -7.8388      2.00000
    180      -7.6736      2.00000
    181      -7.6197      2.00000
    182      -7.6078      2.00000
    183      -7.5764      2.00000
    184      -7.5521      2.00000
    185      -7.5291      2.00000
    186      -7.5267      2.00000
    187      -7.5061      2.00000
    188      -7.4882      2.00000
    189      -7.4544      2.00000
    190      -7.4160      2.00000
    191      -7.3886      2.00000
    192      -7.3706      2.00000
    193      -7.3647      2.00000
    194      -7.3237      2.00000
    195      -7.3225      2.00000
    196      -7.2936      2.00000
    197      -7.2850      2.00000
    198      -7.2816      2.00000
    199      -7.2407      2.00000
    200      -6.7173      2.00000
    201      -6.6681      2.00000
    202      -6.6403      2.00000
    203      -6.6300      2.00000
    204      -6.5691      2.00000
    205      -6.5641      2.00000
    206      -6.5089      2.00000
    207      -6.4531      2.00000
    208      -6.3914      2.00000
    209      -6.3704      2.00000
    210      -6.2848      2.00000
    211      -6.2292      2.00000
    212      -6.1846      2.00000
    213      -6.1758      2.00000
    214      -6.1258      2.00000
    215      -6.0960      2.00000
    216      -6.0762      2.00000
    217      -6.0129      2.00000
    218      -6.0048      2.00000
    219      -6.0007      2.00000
    220      -5.9561      2.00000
    221      -5.9073      2.00000
    222      -5.7577      2.00000
    223      -5.6015      2.00000
    224      -5.5688      2.00000
    225      -5.5521      2.00000
    226      -5.4831      2.00000
    227      -5.4038      2.00000
    228      -5.3914      2.00000
    229      -5.3090      2.00000
    230      -5.2767      2.00000
    231      -5.2081      2.00000
    232      -5.1580      2.00000
    233      -5.1209      2.00000
    234      -5.0460      2.00000
    235      -5.0433      2.00000
    236      -4.8568      2.00000
    237      -4.7585      2.00000
    238      -4.7403      2.00000
    239      -4.7076      2.00000
    240      -4.6593      2.00000
    241      -4.6156      2.00000
    242      -4.5444      2.00000
    243      -4.5129      2.00000
    244      -4.4904      2.00000
    245      -4.4849      2.00000
    246      -4.4747      2.00000
    247      -4.4573      2.00000
    248      -4.3845      2.00000
    249      -4.3260      2.00000
    250      -4.3041      2.00000
    251      -4.2498      2.00000
    252      -4.2108      2.00000
    253      -4.1441      2.00000
    254      -4.1412      2.00000
    255      -4.1331      2.00000
    256      -4.0948      2.00000
    257      -4.0538      2.00000
    258      -4.0494      2.00000
    259      -4.0088      2.00000
    260      -4.0044      2.00000
    261      -3.9478      2.00000
    262      -3.9197      2.00000
    263      -3.9053      2.00000
    264      -3.8300      2.00000
    265      -3.7975      2.00000
    266      -3.7533      2.00000
    267      -3.6869      2.00000
    268      -3.5436      2.00000
    269      -2.6990      2.00000
    270      -2.6701      2.00000
    271      -2.3891      2.00000
    272      -2.3865      2.00000
    273      -2.3442      2.00000
    274      -2.3391      2.00000
    275      -2.2900      1.99976
    276      -2.2641      1.99668
    277      -2.2416      1.97858
    278      -2.2349      1.96510
    279      -2.2207      1.91251
    280      -2.1807      1.43662
    281      -2.1674      1.15922
    282      -1.4524      0.00000
    283      -0.7858      0.00000
    284      -0.3616      0.00000
    285      -0.0989      0.00000
    286       0.1577      0.00000
    287       0.1907      0.00000
    288       0.3885      0.00000
    289       0.6626      0.00000
    290       0.7237      0.00000
    291       0.9391      0.00000
    292       1.0045      0.00000
    293       1.0052      0.00000
    294       1.4610      0.00000
    295       1.5255      0.00000
    296       1.5946      0.00000
    297       1.8532      0.00000
    298       1.8702      0.00000
    299       1.8829      0.00000
    300       1.9679      0.00000
    301       1.9873      0.00000
    302       2.0303      0.00000
    303       2.0672      0.00000
    304       2.0827      0.00000
    305       2.2176      0.00000
    306       2.3160      0.00000
    307       2.3788      0.00000
    308       2.3880      0.00000
    309       2.4274      0.00000
    310       2.4589      0.00000
    311       2.5416      0.00000
    312       2.5641      0.00000
    313       2.6787      0.00000
    314       2.7055      0.00000
    315       2.7883      0.00000
    316       2.8331      0.00000
    317       2.9025      0.00000
    318       2.9326      0.00000
    319       2.9419      0.00000
    320       2.9543      0.00000
    321       3.0198      0.00000
    322       3.0665      0.00000
    323       3.1135      0.00000
    324       3.1509      0.00000
    325       3.1516      0.00000
    326       3.1975      0.00000
    327       3.2377      0.00000
    328       3.2722      0.00000
    329       3.3107      0.00000
    330       3.3383      0.00000
    331       3.3694      0.00000
    332       3.4204      0.00000
    333       3.4432      0.00000
    334       3.4771      0.00000
    335       3.5756      0.00000
    336       3.6102      0.00000
    337       3.6205      0.00000
    338       3.6709      0.00000
    339       3.7035      0.00000
    340       3.7120      0.00000
    341       3.7939      0.00000
    342       3.8302      0.00000
    343       3.8397      0.00000
    344       3.9149      0.00000
    345       3.9237      0.00000
    346       3.9350      0.00000
    347       3.9624      0.00000
    348       4.0070      0.00000
    349       4.0585      0.00000
    350       4.0707      0.00000
    351       4.0844      0.00000
    352       4.1980      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9865      2.00000
      2     -31.7800      2.00000
      3     -31.2454      2.00000
      4     -31.2454      2.00000
      5     -30.3690      2.00000
      6     -30.1541      2.00000
      7     -30.0158      2.00000
      8     -30.0149      2.00000
      9     -28.4930      2.00000
     10     -28.4876      2.00000
     11     -28.4659      2.00000
     12     -28.4601      2.00000
     13     -26.8720      2.00000
     14     -26.0089      2.00000
     15     -25.9836      2.00000
     16     -25.8164      2.00000
     17     -25.8151      2.00000
     18     -25.4772      2.00000
     19     -25.2859      2.00000
     20     -25.2345      2.00000
     21     -24.7401      2.00000
     22     -24.7338      2.00000
     23     -24.7270      2.00000
     24     -24.7252      2.00000
     25     -24.6589      2.00000
     26     -24.6566      2.00000
     27     -24.5122      2.00000
     28     -24.5070      2.00000
     29     -24.4508      2.00000
     30     -24.4489      2.00000
     31     -24.3312      2.00000
     32     -24.3061      2.00000
     33     -24.3052      2.00000
     34     -24.2864      2.00000
     35     -24.1986      2.00000
     36     -24.1852      2.00000
     37     -24.1465      2.00000
     38     -24.1311      2.00000
     39     -24.0974      2.00000
     40     -24.0970      2.00000
     41     -23.7362      2.00000
     42     -23.4823      2.00000
     43     -23.4780      2.00000
     44     -23.1336      2.00000
     45     -23.1323      2.00000
     46     -23.0976      2.00000
     47     -23.0957      2.00000
     48     -22.3709      2.00000
     49     -22.2835      2.00000
     50     -22.2819      2.00000
     51     -20.7245      2.00000
     52     -20.7236      2.00000
     53     -20.5485      2.00000
     54     -20.5453      2.00000
     55     -20.5346      2.00000
     56     -20.5326      2.00000
     57     -20.5188      2.00000
     58     -20.5171      2.00000
     59     -20.3109      2.00000
     60     -20.3084      2.00000
     61     -20.2483      2.00000
     62     -20.2477      2.00000
     63     -18.3913      2.00000
     64     -18.2821      2.00000
     65     -17.2466      2.00000
     66     -16.7542      2.00000
     67     -16.6855      2.00000
     68     -15.9307      2.00000
     69     -15.9116      2.00000
     70     -15.8263      2.00000
     71     -15.5363      2.00000
     72     -15.3166      2.00000
     73     -15.3105      2.00000
     74     -15.2997      2.00000
     75     -15.2836      2.00000
     76     -15.1273      2.00000
     77     -14.8215      2.00000
     78     -14.7853      2.00000
     79     -14.7832      2.00000
     80     -14.7441      2.00000
     81     -14.7432      2.00000
     82     -14.7288      2.00000
     83     -14.7220      2.00000
     84     -14.5189      2.00000
     85     -14.3762      2.00000
     86     -14.3322      2.00000
     87     -14.1790      2.00000
     88     -13.9421      2.00000
     89     -13.9384      2.00000
     90     -13.8407      2.00000
     91     -13.8189      2.00000
     92     -13.7860      2.00000
     93     -13.6941      2.00000
     94     -13.6610      2.00000
     95     -13.6438      2.00000
     96     -13.6341      2.00000
     97     -13.5880      2.00000
     98     -13.5793      2.00000
     99     -13.5793      2.00000
    100     -13.5566      2.00000
    101     -13.5338      2.00000
    102     -13.5079      2.00000
    103     -13.4968      2.00000
    104     -13.3835      2.00000
    105     -13.1366      2.00000
    106     -12.9848      2.00000
    107     -12.5331      2.00000
    108     -12.4037      2.00000
    109     -12.3601      2.00000
    110     -12.2961      2.00000
    111     -12.2456      2.00000
    112     -12.1279      2.00000
    113     -12.0844      2.00000
    114     -11.9734      2.00000
    115     -11.9101      2.00000
    116     -11.8056      2.00000
    117     -11.7893      2.00000
    118     -11.7658      2.00000
    119     -11.7052      2.00000
    120     -11.4817      2.00000
    121     -11.3648      2.00000
    122     -11.1565      2.00000
    123     -11.1377      2.00000
    124     -11.1116      2.00000
    125     -11.0984      2.00000
    126     -11.0414      2.00000
    127     -11.0311      2.00000
    128     -11.0082      2.00000
    129     -10.9828      2.00000
    130     -10.9810      2.00000
    131     -10.9416      2.00000
    132     -10.8972      2.00000
    133     -10.8280      2.00000
    134     -10.8108      2.00000
    135     -10.7354      2.00000
    136     -10.7188      2.00000
    137     -10.4868      2.00000
    138     -10.3783      2.00000
    139     -10.2511      2.00000
    140     -10.1888      2.00000
    141     -10.1560      2.00000
    142     -10.1432      2.00000
    143     -10.0921      2.00000
    144      -9.7337      2.00000
    145      -9.7002      2.00000
    146      -9.6212      2.00000
    147      -9.4539      2.00000
    148      -9.4426      2.00000
    149      -9.0271      2.00000
    150      -9.0208      2.00000
    151      -8.9428      2.00000
    152      -8.8749      2.00000
    153      -8.8452      2.00000
    154      -8.8076      2.00000
    155      -8.8059      2.00000
    156      -8.6604      2.00000
    157      -8.6158      2.00000
    158      -8.5732      2.00000
    159      -8.5066      2.00000
    160      -8.4601      2.00000
    161      -8.4408      2.00000
    162      -8.3057      2.00000
    163      -8.2994      2.00000
    164      -8.2811      2.00000
    165      -8.2576      2.00000
    166      -8.2493      2.00000
    167      -8.2058      2.00000
    168      -8.1765      2.00000
    169      -8.1635      2.00000
    170      -8.1460      2.00000
    171      -8.1281      2.00000
    172      -8.0854      2.00000
    173      -8.0624      2.00000
    174      -8.0377      2.00000
    175      -7.9550      2.00000
    176      -7.9345      2.00000
    177      -7.8965      2.00000
    178      -7.8849      2.00000
    179      -7.8259      2.00000
    180      -7.6781      2.00000
    181      -7.6394      2.00000
    182      -7.6039      2.00000
    183      -7.5511      2.00000
    184      -7.5274      2.00000
    185      -7.5260      2.00000
    186      -7.5035      2.00000
    187      -7.5033      2.00000
    188      -7.4936      2.00000
    189      -7.4809      2.00000
    190      -7.4367      2.00000
    191      -7.3808      2.00000
    192      -7.3808      2.00000
    193      -7.3568      2.00000
    194      -7.3271      2.00000
    195      -7.3246      2.00000
    196      -7.2974      2.00000
    197      -7.2856      2.00000
    198      -7.2822      2.00000
    199      -7.2445      2.00000
    200      -6.7093      2.00000
    201      -6.6707      2.00000
    202      -6.6477      2.00000
    203      -6.6179      2.00000
    204      -6.5780      2.00000
    205      -6.5772      2.00000
    206      -6.5529      2.00000
    207      -6.4454      2.00000
    208      -6.3856      2.00000
    209      -6.3769      2.00000
    210      -6.2890      2.00000
    211      -6.2328      2.00000
    212      -6.1875      2.00000
    213      -6.1844      2.00000
    214      -6.1293      2.00000
    215      -6.1042      2.00000
    216      -6.0729      2.00000
    217      -6.0130      2.00000
    218      -5.9832      2.00000
    219      -5.9738      2.00000
    220      -5.9594      2.00000
    221      -5.9087      2.00000
    222      -5.7597      2.00000
    223      -5.6086      2.00000
    224      -5.5702      2.00000
    225      -5.5418      2.00000
    226      -5.4477      2.00000
    227      -5.3912      2.00000
    228      -5.3736      2.00000
    229      -5.3142      2.00000
    230      -5.2808      2.00000
    231      -5.2083      2.00000
    232      -5.1566      2.00000
    233      -5.1088      2.00000
    234      -5.0454      2.00000
    235      -5.0382      2.00000
    236      -4.8864      2.00000
    237      -4.7599      2.00000
    238      -4.7589      2.00000
    239      -4.7132      2.00000
    240      -4.6491      2.00000
    241      -4.5973      2.00000
    242      -4.5621      2.00000
    243      -4.5313      2.00000
    244      -4.5207      2.00000
    245      -4.5119      2.00000
    246      -4.4809      2.00000
    247      -4.4649      2.00000
    248      -4.3918      2.00000
    249      -4.3363      2.00000
    250      -4.2953      2.00000
    251      -4.2270      2.00000
    252      -4.2086      2.00000
    253      -4.1442      2.00000
    254      -4.1435      2.00000
    255      -4.1291      2.00000
    256      -4.1055      2.00000
    257      -4.0628      2.00000
    258      -4.0539      2.00000
    259      -4.0130      2.00000
    260      -3.9740      2.00000
    261      -3.9727      2.00000
    262      -3.9215      2.00000
    263      -3.9196      2.00000
    264      -3.8243      2.00000
    265      -3.7981      2.00000
    266      -3.7505      2.00000
    267      -3.6868      2.00000
    268      -3.5424      2.00000
    269      -2.6995      2.00000
    270      -2.6706      2.00000
    271      -2.3669      2.00000
    272      -2.3663      2.00000
    273      -2.3400      2.00000
    274      -2.3391      2.00000
    275      -2.2973      1.99989
    276      -2.2681      1.99771
    277      -2.2217      1.91734
    278      -2.2104      1.84394
    279      -2.1961      1.68928
    280      -2.1804      1.43092
    281      -2.1453      0.67246
    282      -1.1900      0.00000
    283      -0.8743      0.00000
    284      -0.6211      0.00000
    285      -0.4329      0.00000
    286      -0.1454      0.00000
    287       0.4079      0.00000
    288       0.6565      0.00000
    289       0.7619      0.00000
    290       0.9421      0.00000
    291       0.9688      0.00000
    292       1.0031      0.00000
    293       1.2827      0.00000
    294       1.4826      0.00000
    295       1.5116      0.00000
    296       1.5339      0.00000
    297       1.5873      0.00000
    298       1.6633      0.00000
    299       1.7709      0.00000
    300       1.9079      0.00000
    301       1.9611      0.00000
    302       2.1259      0.00000
    303       2.1350      0.00000
    304       2.2161      0.00000
    305       2.2826      0.00000
    306       2.3759      0.00000
    307       2.4228      0.00000
    308       2.4756      0.00000
    309       2.5353      0.00000
    310       2.5490      0.00000
    311       2.6668      0.00000
    312       2.7086      0.00000
    313       2.7470      0.00000
    314       2.7533      0.00000
    315       2.7910      0.00000
    316       2.8322      0.00000
    317       2.8817      0.00000
    318       2.9075      0.00000
    319       2.9124      0.00000
    320       2.9712      0.00000
    321       3.0182      0.00000
    322       3.0804      0.00000
    323       3.1060      0.00000
    324       3.1171      0.00000
    325       3.1306      0.00000
    326       3.1410      0.00000
    327       3.1693      0.00000
    328       3.2146      0.00000
    329       3.2776      0.00000
    330       3.2805      0.00000
    331       3.3564      0.00000
    332       3.4170      0.00000
    333       3.4459      0.00000
    334       3.5225      0.00000
    335       3.5394      0.00000
    336       3.5595      0.00000
    337       3.6093      0.00000
    338       3.6505      0.00000
    339       3.6567      0.00000
    340       3.7276      0.00000
    341       3.7374      0.00000
    342       3.7803      0.00000
    343       3.8238      0.00000
    344       3.8593      0.00000
    345       3.8628      0.00000
    346       3.9042      0.00000
    347       3.9527      0.00000
    348       3.9922      0.00000
    349       4.0190      0.00000
    350       4.0227      0.00000
    351       4.0871      0.00000
    352       4.1057      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.320  -0.000  -0.001   0.003  -0.000  -0.001   0.002
 -0.320  -1.849  -0.000  -0.001   0.004  -0.000  -0.001   0.004
 -0.000  -0.000 -17.287  -0.000  -0.000 -17.022  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.302  -0.001  -0.000 -17.036  -0.001
  0.003   0.004  -0.000  -0.001 -17.306  -0.000  -0.001 -17.040
 -0.000  -0.000 -17.022  -0.000  -0.000 -16.753  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.036  -0.001  -0.000 -16.767  -0.001
  0.002   0.004  -0.000  -0.001 -17.040  -0.000  -0.001 -16.771
 -0.000  -0.000   0.003   0.000  -0.000   0.003   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 -0.003  -0.001   0.000  -0.002  -0.002   0.000  -0.002  -0.002
 -0.001  -0.000   0.000   0.003  -0.001   0.000   0.003  -0.001
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.020   0.061   0.000   0.021  -0.062   0.000   0.000   0.002   0.001   0.005
 -0.007   0.181   0.000   0.015  -0.172   0.000  -0.005   0.134   0.000   0.000  -0.009  -0.007  -0.016
  0.000   0.000   3.882   0.000   0.000  -1.757   0.000   0.000  -0.067   0.044   0.000   0.000   0.000
 -0.020   0.015   0.000   2.692  -0.229   0.000  -0.744   0.207   0.000   0.000  -0.002  -0.016  -0.037
  0.061  -0.172   0.000  -0.229   2.521   0.000   0.207  -0.611   0.000   0.000   0.028  -0.024   0.003
  0.000   0.000  -1.757   0.000   0.000   1.647   0.000   0.000   0.055  -0.037   0.000   0.000   0.000
  0.021  -0.005   0.000  -0.744   0.207   0.000   0.806  -0.186   0.000   0.000   0.005   0.009   0.032
 -0.062   0.134   0.000   0.207  -0.611   0.000  -0.186   0.709   0.000   0.000  -0.022   0.023  -0.008
  0.000   0.000  -0.067   0.000   0.000   0.055   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.044   0.000   0.000  -0.037   0.000   0.000  -0.002   0.008   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.002   0.028   0.000   0.005  -0.022   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.007   0.000  -0.016  -0.024   0.000   0.009   0.023   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.016   0.000  -0.037   0.003   0.000   0.032  -0.008   0.000   0.000   0.001   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196011
  Edisp (eV):   -8.44081

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   92542.06459 90873.45160************     0.00000    -0.00000   122.79081
  Hartree101628.04271100618.03083-89321.64457     0.00000    -0.00000   187.40058
  E(xc)   -2501.50084 -2504.92630 -2504.57923    -0.00000    -0.00000     1.00008
  Local  ************************184336.12115     0.00000    -0.00000  -299.69829
  n-local  -662.76115  -675.61284  -672.64829     0.00000     0.00000   -10.40421
  augment   148.06828   160.94255   161.20820     0.00000     0.00000    -1.72002
  Kinetic 10098.97122 10311.38471 10273.06785    -0.00000     0.00000     2.25605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.55970    -8.76380    -7.16110    -0.00000     0.00000     0.38008
  -------------------------------------------------------------------------------------
  Total       4.86918     8.42784    -4.34580     0.00000     0.00000     2.00508
  in kB       2.11733     3.66478    -1.88974     0.00000     0.00000     0.87189
  external pressure =        1.30 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.145E+03 0.246E-11 0.897E+03   -.143E+03 -.402E-12 -.898E+03   -.158E+01 0.000E+00 0.465E+00   -.432E+00 0.280E-12 0.353E+00
   -.151E+03 0.283E-12 -.643E+02   0.151E+03 -.865E-12 0.604E+02   0.814E+00 0.000E+00 0.355E+01   -.956E-02 -.222E-12 0.903E-01
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   -.705E+02 -.243E+02 -.654E+01   0.774E+02 0.254E+02 0.112E+02   -.689E+01 -.980E+00 -.481E+01   0.248E-01 0.202E-01 0.747E-03
   0.355E+01 0.736E+02 0.117E+03   -.479E+01 -.802E+02 -.122E+03   0.138E+01 0.645E+01 0.430E+01   0.226E-01 -.354E-01 0.866E-02
   0.355E+01 -.736E+02 0.117E+03   -.479E+01 0.802E+02 -.122E+03   0.138E+01 -.645E+01 0.430E+01   0.226E-01 0.354E-01 0.866E-02
   0.595E+02 0.252E+02 -.198E+03   -.652E+02 -.282E+02 0.204E+03   0.567E+01 0.297E+01 -.553E+01   -.403E-03 -.172E-02 0.175E-03
   0.595E+02 -.252E+02 -.198E+03   -.652E+02 0.282E+02 0.204E+03   0.567E+01 -.297E+01 -.553E+01   -.403E-03 0.172E-02 0.175E-03
   0.947E+00 -.567E+02 -.151E+03   0.558E+00 0.642E+02 0.152E+03   -.128E+01 -.734E+01 -.133E+01   0.196E-03 -.273E-03 -.357E-03
   0.947E+00 0.567E+02 -.151E+03   0.558E+00 -.642E+02 0.152E+03   -.128E+01 0.734E+01 -.133E+01   0.196E-03 0.273E-03 -.357E-03
   0.750E+02 0.243E+02 -.168E+03   -.822E+02 -.267E+02 0.171E+03   0.728E+01 0.227E+01 -.306E+01   0.302E-02 -.341E-02 -.346E-03
   0.750E+02 -.243E+02 -.168E+03   -.822E+02 0.267E+02 0.171E+03   0.728E+01 -.227E+01 -.306E+01   0.302E-02 0.341E-02 -.346E-03
   -.444E+02 0.567E+02 -.157E+03   0.489E+02 -.620E+02 0.158E+03   -.460E+01 0.517E+01 -.134E+01   0.258E-02 -.601E-02 0.254E-03
   -.444E+02 -.567E+02 -.157E+03   0.489E+02 0.620E+02 0.158E+03   -.460E+01 -.517E+01 -.134E+01   0.258E-02 0.601E-02 0.254E-03
   -.335E+02 0.854E+02 0.860E+02   0.375E+02 -.926E+02 -.877E+02   -.391E+01 0.699E+01 0.186E+01   -.346E-01 -.269E-01 -.350E-02
   -.335E+02 -.854E+02 0.860E+02   0.375E+02 0.926E+02 -.877E+02   -.391E+01 -.699E+01 0.186E+01   -.346E-01 0.269E-01 -.350E-02
   0.177E+02 0.969E+01 0.109E+03   -.209E+02 -.913E+01 -.114E+03   0.330E+01 -.590E+00 0.440E+01   -.964E-01 -.407E-01 -.448E-01
   0.177E+02 -.969E+01 0.109E+03   -.209E+02 0.913E+01 -.114E+03   0.330E+01 0.590E+00 0.440E+01   -.964E-01 0.407E-01 -.448E-01
   0.190E+02 0.170E-12 -.218E+02   -.208E+02 -.246E-12 0.251E+02   0.203E+01 0.000E+00 -.359E+01   -.378E-02 0.341E-13 -.142E-01
   0.754E+02 -.160E-12 -.348E+02   -.831E+02 -.104E-12 0.330E+02   0.776E+01 0.000E+00 0.164E+01   0.162E-02 0.340E-13 -.840E-02
 -----------------------------------------------------------------------------------------------
   0.421E+02 0.899E-10 -.305E+03   0.611E-12 -.141E-12 0.158E-11   -.427E+02 0.000E+00 0.303E+03   0.591E+00 0.100E-11 0.212E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.36371      8.02780      1.16458        -0.002315      0.000000     -0.010317
      4.94127      8.02780      5.63795         0.034922      0.000000     -0.087284
      5.33458     12.94483      4.22457        -0.016976      0.014868      0.056285
      5.33458      3.11077      4.22457        -0.016976     -0.014868      0.056285
      0.61765      0.00000      5.38505        -0.072343      0.000000     -0.067851
      3.19390      0.00000      1.02302        -0.033154      0.000000     -0.131967
      2.69844      5.37887      1.67412        -0.043103     -0.013332     -0.006837
      2.69844     10.67673      1.67412        -0.043103      0.013332     -0.006837
      9.14552     11.77632      3.08043         0.088270     -0.123173      0.159702
      9.14552      4.27928      3.08043         0.088270      0.123173      0.159702
      1.06163     11.71910      8.63953         0.040466      0.143109      0.005962
      1.06163      4.33650      8.63953         0.040466     -0.143109      0.005962
      8.05409      0.00000      9.00849         0.071251      0.000000     -0.285579
      3.13229      8.02780      9.20651        -0.006088      0.000000     -0.183733
      5.92900     12.32600      8.26324        -0.181275      0.066120     -0.037369
      5.92900      3.72960      8.26324        -0.181275     -0.066120     -0.037369
      8.49727     13.37886      7.16262        -0.015668      0.196376      0.166012
      8.49727      2.67674      7.16262        -0.015668     -0.196376      0.166012
      3.64588     10.83400      7.49702         0.084001      0.119062      0.109254
      3.64588      5.22160      7.49702         0.084001     -0.119062      0.109254
      9.20050      5.26068      0.58690         0.006315      0.255948     -0.582851
      9.20050     10.79492      0.58690         0.006315     -0.255948     -0.582851
      4.80451      2.96602      0.80778         0.047280     -0.136974      0.486481
      4.80451     13.08958      0.80778         0.047280      0.136974      0.486481
      1.87923      8.02780      5.20825        -0.077246      0.000000      0.051115
      7.99888      8.02780      8.94947         0.131808      0.000000      0.077221
      2.87364     14.09271      6.34389         0.040678     -0.007559      0.012912
      2.87364      1.96289      6.34389         0.040678      0.007559      0.012912
      6.75040      0.00000      4.45697        -0.208130      0.000000      0.373295
      0.28018      0.00000      2.45032        -0.001988      0.000000     -0.113934
      5.64600      6.16298      3.40269        -0.030400     -0.038458     -0.000948
      5.64600      9.89262      3.40269        -0.030400      0.038458     -0.000948
      4.00435     11.88130      8.53833        -0.085140     -0.148594      0.001348
      4.00435      4.17430      8.53833        -0.085140      0.148594      0.001348
      8.87987     12.14053      7.94603        -0.144527      0.062082      0.044781
      8.87987      3.91507      7.94603        -0.144527     -0.062082      0.044781
      7.00099     13.40085      7.08245        -0.009138     -0.060284     -0.087957
      7.00099      2.65475      7.08245        -0.009138      0.060284     -0.087957
      8.86721     14.57355      8.06569        -0.027056     -0.219049     -0.059999
      8.86721      1.48205      8.06569        -0.027056      0.219049     -0.059999
      3.96352      9.49704      8.11536         0.013533     -0.089683     -0.027905
      3.96352      6.55856      8.11536         0.013533      0.089683     -0.027905
      2.17439     10.91449      7.26512         0.088679     -0.087340     -0.017454
      2.17439      5.14111      7.26512         0.088679      0.087340     -0.017454
      9.16445     13.48144      5.90204        -0.007997      0.067883      0.023762
      9.16445      2.57416      5.90204        -0.007997     -0.067883      0.023762
      4.46307     11.02171      6.30895        -0.036032      0.007006      0.052209
      4.46307      5.03389      6.30895        -0.036032     -0.007006      0.052209
      1.41096      8.02780      8.12739         0.044655      0.000000      0.066945
      7.97158     11.03304      4.78265         0.032918      0.007767     -0.045514
      7.97158      5.02256      4.78265         0.032918     -0.007767     -0.045514
      1.66388     13.61572      8.98965        -0.079132      0.050032     -0.076894
      1.66388      2.43988      8.98965        -0.079132     -0.050032     -0.076894
      6.44383     10.53631      8.88531         0.003296      0.020360      0.062072
      6.44383      5.51929      8.88531         0.003296     -0.020360      0.062072
      1.16086     10.86804      4.40582        -0.014696      0.046879     -0.089529
      1.16086      5.18756      4.40582        -0.014696     -0.046879     -0.089529
      3.20251      8.02780      2.22109        -0.105619      0.000000      0.034999
      4.57985      4.32387      0.28352        -0.005897      0.217067     -0.126981
      4.57985     11.73173      0.28352        -0.005897     -0.217067     -0.126981
      9.17658      3.80970      0.97215        -0.011698      0.092476      0.092654
      9.17658     12.24590      0.97215        -0.011698     -0.092476      0.092654
      0.82843      5.57341     -0.16622        -0.369386     -0.038648      0.164781
      0.82843     10.48219     -0.16622        -0.369386      0.038648      0.164781
      7.98347      5.67601     -0.11829         0.250862      0.045183      0.115962
      7.98347     10.37959     -0.11829         0.250862     -0.045183      0.115962
      4.47869      1.95282     -0.20512        -0.120380     -0.228490     -0.199315
      4.47869     14.10278     -0.20512        -0.120380      0.228490     -0.199315
      6.24587      2.82760      1.19150        -0.026086     -0.036861      0.001604
      6.24587     13.22800      1.19150        -0.026086      0.036861      0.001604
      9.25341      5.97510      1.96809         0.059930     -0.101426      0.242024
      9.25341     10.08050      1.96809         0.059930      0.101426      0.242024
      3.94935      2.73466      2.05539         0.070211      0.020686     -0.169246
      3.94935     13.32094      2.05539         0.070211     -0.020686     -0.169246
      5.04537      8.02780     10.20171         0.050535      0.000000      0.120053
      6.52219      0.00000     10.16362        -0.267097      0.000000     -0.283754
     -0.20545      0.00000     10.50964        -0.133424      0.000000      0.196394
      1.06322      2.91519      3.09938         0.021401     -0.032233      0.079653
      1.06322     13.14041      3.09938         0.021401      0.032233      0.079653
      6.01813     13.29588     10.04600        -0.030490      0.130974      0.042838
      6.01813      2.75972     10.04600        -0.030490     -0.130974      0.042838
      0.88801     10.64300     10.33073         0.046690      0.058655     -0.057242
      0.88801      5.41260     10.33073         0.046690     -0.058655     -0.057242
      7.79564      2.75914      3.13780        -0.159661     -0.019700     -0.211907
      7.79564     13.29646      3.13780        -0.159661      0.019700     -0.211907
      5.20880      0.00000      6.97363         0.018522      0.000000      0.201691
      1.48579      8.02780      7.11271        -0.034851      0.000000      0.148271
      0.45993      8.02780      8.38502         0.041416      0.000000     -0.023083
      7.17113     10.54365      4.39317         0.020583     -0.077706     -0.109851
      7.17113      5.51195      4.39317         0.020583      0.077706     -0.109851
      8.52431     10.36968      5.22867         0.037394     -0.045749     -0.102560
      8.52431      5.68592      5.22867         0.037394      0.045749     -0.102560
      2.24710     13.81733      8.15660        -0.068761      0.036440      0.010013
      2.24710      2.23827      8.15660        -0.068761     -0.036440      0.010013
      0.83010     14.12006      8.78626         0.126276      0.031082     -0.046028
      0.83010      1.93554      8.78626         0.126276     -0.031082     -0.046028
      7.16858      9.87685      8.73173         0.112030      0.023255      0.017047
      7.16858      6.17875      8.73173         0.112030     -0.023255      0.017047
      5.62217      9.99210      8.89027        -0.130885     -0.130605     -0.004176
      5.62217      6.06350      8.89027        -0.130885      0.130605     -0.004176
      1.35024      9.91288      4.57783        -0.043585     -0.093356     -0.043871
      1.35024      6.14272      4.57783        -0.043585      0.093356     -0.043871
      1.58413     11.33423      5.14646        -0.007215      0.110022      0.090091
      1.58413      4.72137      5.14646        -0.007215     -0.110022      0.090091
      2.76052      8.02780      3.09416        -0.043006      0.000000      0.005348
      4.15348      8.02780      2.45052         0.081976      0.000000      0.031255
      5.08649      8.02780     11.17322        -0.016707      0.000000      0.076896
      5.98399      8.02780      9.86530        -0.003633      0.000000      0.053914
      5.29949      0.00000      7.93697         0.059417      0.000000      0.049141
     -0.40147      0.00000     11.45867        -0.058977      0.000000      0.109662
      5.58270      0.00000      9.93180        -0.180614      0.000000      0.013265
      0.75421      0.00000     10.40231         0.389846      0.000000     -0.040601
      1.85053      2.78464      3.65174         0.047971     -0.088692     -0.134057
      1.85053     13.27096      3.65174         0.047971      0.088692     -0.134057
      0.90785      2.09042      2.57681         0.132203     -0.088860      0.080098
      0.90785     13.96518      2.57681         0.132203      0.088860      0.080098
      5.36262     12.97347     10.68706        -0.022383     -0.031584      0.038474
      5.36262      3.08213     10.68706        -0.022383      0.031584      0.038474
      6.16415     14.26410     10.22775         0.257003      0.109343     -0.009189
      6.16415      1.79150     10.22775         0.257003     -0.109343     -0.009189
      0.02377     10.36115     10.69365         0.056944     -0.094634     -0.053541
      0.02377      5.69445     10.69365         0.056944      0.094634     -0.053541
      1.53406      9.89039     10.51732        -0.111099     -0.073877      0.009100
      1.53406      6.16521     10.51732        -0.111099      0.073877      0.009100
      8.26197      1.93157      2.90980         0.084231     -0.182546      0.100669
      8.26197     14.12403      2.90980         0.084231      0.182546      0.100669
      7.15846      2.85558      2.31136         0.053708     -0.042258      0.021110
      7.15846     13.20002      2.31136         0.053708      0.042258      0.021110
      6.08689      0.00000      5.62345         0.213842      0.000000     -0.213886
      4.23516      0.00000      6.79712         0.058592      0.000000     -0.138828
 -----------------------------------------------------------------------------------
    total drift:                                0.015863      0.000000     -0.042133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.4108435514 eV

  energy  without entropy=     -665.3373179726  energy(sigma->0) =     -665.37408076
 
 d Force = 0.9062953E-01[ 0.250E-01, 0.156E+00]  d Energy = 0.8966663E-01 0.963E-03
 d Force = 0.3291403E+03[ 0.329E+03, 0.329E+03]  d Ewald  = 0.3291422E+03-0.188E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.089667  1 .order   -0.090630   -0.156286   -0.024973
  (g-gl).g = 0.311E+00      g.g   = 0.384E+00  gl.gl    = 0.360E+00
 g(Force)  = 0.384E+00   g(Stress)= 0.000E+00 ortho     =-0.102E-01
 gamma     =   0.86456
 trial     =   0.41661
 opt step  =   0.49584  (harmonic =   0.49584) maximal distance =0.03960577
 next E    =  -665.414181   (d E  =  -0.09300)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1486535E-02  (-0.2548157E+00)
 number of electron     559.9999881 magnetization 
 augmentation part       34.5635134 magnetization 

  free energy =  -0.656972076578E+03  energy without entropy=  -0.656895289366E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1244543E+00  (-0.1512871E+00)
 number of electron     559.9999884 magnetization 
 augmentation part       34.5610179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1821
  0.1821

  free energy =  -0.657096530902E+03  energy without entropy=  -0.657030413135E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.7655690E-01  (-0.3192431E-01)
 number of electron     559.9999881 magnetization 
 augmentation part       34.7469247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1452
  0.1591  0.1313

  free energy =  -0.657019974002E+03  energy without entropy=  -0.656973656915E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.4229783E-01  (-0.2791857E-01)
 number of electron     559.9999883 magnetization 
 augmentation part       34.5789385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3244
  0.5404  0.3454  0.0874

  free energy =  -0.656977676175E+03  energy without entropy=  -0.656904861132E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7471174E-02  (-0.1793215E-01)
 number of electron     559.9999880 magnetization 
 augmentation part       34.5476958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3974
  1.0335  0.2354  0.2354  0.0854

  free energy =  -0.656985147349E+03  energy without entropy=  -0.656908449845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.9410183E-02  (-0.1063815E-01)
 number of electron     559.9999882 magnetization 
 augmentation part       34.5915824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5589
  1.2758  0.9741  0.2296  0.2296  0.0856

  free energy =  -0.656975737165E+03  energy without entropy=  -0.656903584783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.2215727E-02  (-0.2716513E-02)
 number of electron     559.9999881 magnetization 
 augmentation part       34.5584476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6736
  2.0448  0.9854  0.4687  0.2285  0.2285  0.0856

  free energy =  -0.656977952892E+03  energy without entropy=  -0.656900270351E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.2194578E-02  (-0.1234217E-02)
 number of electron     559.9999882 magnetization 
 augmentation part       34.5743702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7537
  2.5127  0.9308  0.6459  0.6459  0.0856  0.2275  0.2275

  free energy =  -0.656975758314E+03  energy without entropy=  -0.656900034896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5212764E-03  (-0.1938451E-03)
 number of electron     559.9999882 magnetization 
 augmentation part       34.5743702 magnetization 

  free energy =  -0.656976279591E+03  energy without entropy=  -0.656899988860E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4361       2 -39.2677       3 -38.5191       4 -38.5191       5 -39.0504
       6 -37.6542       7 -37.2692       8 -37.2692       9 -42.0461      10 -42.0461
      11 -44.9152      12 -44.9152      13 -45.0476      14 -44.4509      15 -44.9249
      16 -44.9249      17-100.1087      18-100.1087      19-100.0521      20-100.0521
      21 -96.2762      22 -96.2762      23 -96.2172      24 -96.2172      25 -97.5644
      26 -98.6896      27 -97.1158      28 -97.1158      29 -98.3324      30 -96.2167
      31 -96.0665      32 -96.0665      33 -79.6422      34 -79.6422      35 -79.8970
      36 -79.8970      37 -79.9158      38 -79.9158      39 -80.0022      40 -80.0022
      41 -79.8206      42 -79.8206      43 -79.9031      44 -79.9031      45 -79.1788
      46 -79.1788      47 -79.3007      48 -79.3007      49 -79.7103      50 -78.5182
      51 -78.5182      52 -80.0928      53 -80.0928      54 -80.6101      55 -80.6101
      56 -78.7253      57 -78.7253      58 -77.5892      59 -75.9842      60 -75.9842
      61 -76.1723      62 -76.1723      63 -75.9145      64 -75.9145      65 -75.9048
      66 -75.9048      67 -75.9086      68 -75.9086      69 -76.2057      70 -76.2057
      71 -76.1935      72 -76.1935      73 -75.9123      74 -75.9123      75 -80.8509
      76 -79.7203      77 -82.1859      78 -78.4907      79 -78.4907      80 -81.3658
      81 -81.3658      82 -81.3694      83 -81.3694      84 -77.5855      85 -77.5855
      86 -79.6445      87 -42.4765      88 -43.2943      89 -41.3173      90 -41.3173
      91 -42.6901      92 -42.6901      93 -42.5564      94 -42.5564      95 -43.7068
      96 -43.7068      97 -43.8335      98 -43.8335      99 -44.1267     100 -44.1267
     101 -42.1112     102 -42.1112     103 -42.7191     104 -42.7191     105 -41.6076
     106 -41.3929     107 -44.6724     108 -44.1099     109 -44.1027     110 -45.9673
     111 -44.5633     112 -45.9905     113 -42.4969     114 -42.4969     115 -41.7436
     116 -41.7436     117 -45.2794     118 -45.2794     119 -44.4606     120 -44.4606
     121 -45.0266     122 -45.0266     123 -44.1263     124 -44.1263     125 -41.5911
     126 -41.5911     127 -40.0219     128 -40.0219     129 -41.4796     130 -42.7865
 
 
 
 E-fermi :  -2.1656     XC(G=0):  -4.2132     alpha+bet : -3.1975

 Fermi energy:        -2.1655751527

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9939      2.00000
      2     -31.7767      2.00000
      3     -31.2451      2.00000
      4     -31.2451      2.00000
      5     -30.3711      2.00000
      6     -30.1457      2.00000
      7     -30.0113      2.00000
      8     -30.0104      2.00000
      9     -28.4945      2.00000
     10     -28.4891      2.00000
     11     -28.4600      2.00000
     12     -28.4541      2.00000
     13     -26.8793      2.00000
     14     -26.0028      2.00000
     15     -25.9772      2.00000
     16     -25.8122      2.00000
     17     -25.8109      2.00000
     18     -25.4835      2.00000
     19     -25.2910      2.00000
     20     -25.2394      2.00000
     21     -24.7343      2.00000
     22     -24.7281      2.00000
     23     -24.6992      2.00000
     24     -24.6974      2.00000
     25     -24.6676      2.00000
     26     -24.6654      2.00000
     27     -24.5183      2.00000
     28     -24.5125      2.00000
     29     -24.4503      2.00000
     30     -24.4480      2.00000
     31     -24.3221      2.00000
     32     -24.2979      2.00000
     33     -24.2967      2.00000
     34     -24.2953      2.00000
     35     -24.2122      2.00000
     36     -24.1814      2.00000
     37     -24.1476      2.00000
     38     -24.1262      2.00000
     39     -24.0789      2.00000
     40     -24.0786      2.00000
     41     -23.7288      2.00000
     42     -23.4805      2.00000
     43     -23.4762      2.00000
     44     -23.1350      2.00000
     45     -23.1339      2.00000
     46     -23.0983      2.00000
     47     -23.0961      2.00000
     48     -22.3621      2.00000
     49     -22.2891      2.00000
     50     -22.2875      2.00000
     51     -20.7072      2.00000
     52     -20.7062      2.00000
     53     -20.5528      2.00000
     54     -20.5509      2.00000
     55     -20.5317      2.00000
     56     -20.5300      2.00000
     57     -20.5132      2.00000
     58     -20.5098      2.00000
     59     -20.3113      2.00000
     60     -20.3088      2.00000
     61     -20.2397      2.00000
     62     -20.2391      2.00000
     63     -18.3874      2.00000
     64     -18.2873      2.00000
     65     -17.2481      2.00000
     66     -16.7477      2.00000
     67     -16.6796      2.00000
     68     -15.9285      2.00000
     69     -15.9047      2.00000
     70     -15.8248      2.00000
     71     -15.5438      2.00000
     72     -15.3207      2.00000
     73     -15.3077      2.00000
     74     -15.3046      2.00000
     75     -15.2790      2.00000
     76     -15.1242      2.00000
     77     -14.8314      2.00000
     78     -14.7850      2.00000
     79     -14.7841      2.00000
     80     -14.7444      2.00000
     81     -14.7436      2.00000
     82     -14.7279      2.00000
     83     -14.7208      2.00000
     84     -14.5225      2.00000
     85     -14.3795      2.00000
     86     -14.3314      2.00000
     87     -14.1779      2.00000
     88     -13.9442      2.00000
     89     -13.9266      2.00000
     90     -13.8429      2.00000
     91     -13.8212      2.00000
     92     -13.7752      2.00000
     93     -13.6860      2.00000
     94     -13.6514      2.00000
     95     -13.6314      2.00000
     96     -13.6208      2.00000
     97     -13.5825      2.00000
     98     -13.5768      2.00000
     99     -13.5759      2.00000
    100     -13.5477      2.00000
    101     -13.5295      2.00000
    102     -13.5030      2.00000
    103     -13.4929      2.00000
    104     -13.3863      2.00000
    105     -13.1460      2.00000
    106     -13.0140      2.00000
    107     -12.5357      2.00000
    108     -12.3925      2.00000
    109     -12.3434      2.00000
    110     -12.2541      2.00000
    111     -12.2262      2.00000
    112     -12.1250      2.00000
    113     -12.0705      2.00000
    114     -12.0018      2.00000
    115     -11.9878      2.00000
    116     -11.7999      2.00000
    117     -11.7458      2.00000
    118     -11.7380      2.00000
    119     -11.7116      2.00000
    120     -11.4837      2.00000
    121     -11.3646      2.00000
    122     -11.1413      2.00000
    123     -11.1344      2.00000
    124     -11.1282      2.00000
    125     -11.1124      2.00000
    126     -11.0489      2.00000
    127     -11.0456      2.00000
    128     -11.0164      2.00000
    129     -10.9972      2.00000
    130     -10.9669      2.00000
    131     -10.9357      2.00000
    132     -10.9331      2.00000
    133     -10.8081      2.00000
    134     -10.8030      2.00000
    135     -10.7081      2.00000
    136     -10.6959      2.00000
    137     -10.4892      2.00000
    138     -10.3755      2.00000
    139     -10.2567      2.00000
    140     -10.1812      2.00000
    141     -10.1620      2.00000
    142     -10.1495      2.00000
    143     -10.0859      2.00000
    144      -9.7228      2.00000
    145      -9.6865      2.00000
    146      -9.6589      2.00000
    147      -9.4566      2.00000
    148      -9.4540      2.00000
    149      -9.1156      2.00000
    150      -9.1056      2.00000
    151      -8.9300      2.00000
    152      -8.8785      2.00000
    153      -8.8119      2.00000
    154      -8.7578      2.00000
    155      -8.7222      2.00000
    156      -8.6393      2.00000
    157      -8.5908      2.00000
    158      -8.5500      2.00000
    159      -8.4797      2.00000
    160      -8.4479      2.00000
    161      -8.4297      2.00000
    162      -8.3278      2.00000
    163      -8.3262      2.00000
    164      -8.3120      2.00000
    165      -8.3033      2.00000
    166      -8.2918      2.00000
    167      -8.2294      2.00000
    168      -8.1608      2.00000
    169      -8.1575      2.00000
    170      -8.1237      2.00000
    171      -8.1041      2.00000
    172      -8.0487      2.00000
    173      -8.0365      2.00000
    174      -8.0306      2.00000
    175      -7.9881      2.00000
    176      -7.9666      2.00000
    177      -7.8955      2.00000
    178      -7.8652      2.00000
    179      -7.8402      2.00000
    180      -7.6789      2.00000
    181      -7.6205      2.00000
    182      -7.6084      2.00000
    183      -7.5790      2.00000
    184      -7.5516      2.00000
    185      -7.5303      2.00000
    186      -7.5259      2.00000
    187      -7.5027      2.00000
    188      -7.4876      2.00000
    189      -7.4553      2.00000
    190      -7.4130      2.00000
    191      -7.3873      2.00000
    192      -7.3697      2.00000
    193      -7.3628      2.00000
    194      -7.3216      2.00000
    195      -7.3206      2.00000
    196      -7.2924      2.00000
    197      -7.2901      2.00000
    198      -7.2881      2.00000
    199      -7.2433      2.00000
    200      -6.7117      2.00000
    201      -6.6691      2.00000
    202      -6.6394      2.00000
    203      -6.6295      2.00000
    204      -6.5707      2.00000
    205      -6.5655      2.00000
    206      -6.5149      2.00000
    207      -6.4556      2.00000
    208      -6.3903      2.00000
    209      -6.3656      2.00000
    210      -6.2836      2.00000
    211      -6.2295      2.00000
    212      -6.1909      2.00000
    213      -6.1780      2.00000
    214      -6.1227      2.00000
    215      -6.0925      2.00000
    216      -6.0698      2.00000
    217      -6.0110      2.00000
    218      -6.0038      2.00000
    219      -5.9996      2.00000
    220      -5.9506      2.00000
    221      -5.9063      2.00000
    222      -5.7550      2.00000
    223      -5.5993      2.00000
    224      -5.5652      2.00000
    225      -5.5498      2.00000
    226      -5.4802      2.00000
    227      -5.4002      2.00000
    228      -5.3908      2.00000
    229      -5.3097      2.00000
    230      -5.2742      2.00000
    231      -5.2092      2.00000
    232      -5.1549      2.00000
    233      -5.1167      2.00000
    234      -5.0394      2.00000
    235      -5.0364      2.00000
    236      -4.8550      2.00000
    237      -4.7523      2.00000
    238      -4.7389      2.00000
    239      -4.7034      2.00000
    240      -4.6529      2.00000
    241      -4.6109      2.00000
    242      -4.5447      2.00000
    243      -4.5092      2.00000
    244      -4.4925      2.00000
    245      -4.4784      2.00000
    246      -4.4755      2.00000
    247      -4.4557      2.00000
    248      -4.3857      2.00000
    249      -4.3179      2.00000
    250      -4.2957      2.00000
    251      -4.2553      2.00000
    252      -4.2132      2.00000
    253      -4.1513      2.00000
    254      -4.1466      2.00000
    255      -4.1260      2.00000
    256      -4.0851      2.00000
    257      -4.0481      2.00000
    258      -4.0411      2.00000
    259      -4.0039      2.00000
    260      -3.9984      2.00000
    261      -3.9461      2.00000
    262      -3.9174      2.00000
    263      -3.9018      2.00000
    264      -3.8246      2.00000
    265      -3.7925      2.00000
    266      -3.7492      2.00000
    267      -3.6824      2.00000
    268      -3.5414      2.00000
    269      -2.6988      2.00000
    270      -2.6700      2.00000
    271      -2.3879      2.00000
    272      -2.3844      2.00000
    273      -2.3441      2.00000
    274      -2.3381      2.00000
    275      -2.2950      1.99975
    276      -2.2694      1.99668
    277      -2.2501      1.98320
    278      -2.2387      1.96143
    279      -2.2227      1.89361
    280      -2.1844      1.40647
    281      -2.1729      1.16400
    282      -1.4461      0.00000
    283      -0.7864      0.00000
    284      -0.3527      0.00000
    285      -0.1022      0.00000
    286       0.1605      0.00000
    287       0.1909      0.00000
    288       0.3878      0.00000
    289       0.6644      0.00000
    290       0.7342      0.00000
    291       0.9402      0.00000
    292       1.0048      0.00000
    293       1.0064      0.00000
    294       1.4602      0.00000
    295       1.5318      0.00000
    296       1.5972      0.00000
    297       1.8561      0.00000
    298       1.8729      0.00000
    299       1.8852      0.00000
    300       1.9701      0.00000
    301       1.9889      0.00000
    302       2.0320      0.00000
    303       2.0675      0.00000
    304       2.0830      0.00000
    305       2.2155      0.00000
    306       2.3153      0.00000
    307       2.3812      0.00000
    308       2.3890      0.00000
    309       2.4268      0.00000
    310       2.4564      0.00000
    311       2.5458      0.00000
    312       2.5648      0.00000
    313       2.6830      0.00000
    314       2.7032      0.00000
    315       2.7856      0.00000
    316       2.8339      0.00000
    317       2.9058      0.00000
    318       2.9307      0.00000
    319       2.9412      0.00000
    320       2.9565      0.00000
    321       3.0191      0.00000
    322       3.0651      0.00000
    323       3.1175      0.00000
    324       3.1540      0.00000
    325       3.1571      0.00000
    326       3.1957      0.00000
    327       3.2432      0.00000
    328       3.2749      0.00000
    329       3.3146      0.00000
    330       3.3401      0.00000
    331       3.3721      0.00000
    332       3.4261      0.00000
    333       3.4440      0.00000
    334       3.4827      0.00000
    335       3.5745      0.00000
    336       3.6108      0.00000
    337       3.6237      0.00000
    338       3.6748      0.00000
    339       3.7091      0.00000
    340       3.7163      0.00000
    341       3.7969      0.00000
    342       3.8292      0.00000
    343       3.8390      0.00000
    344       3.9145      0.00000
    345       3.9277      0.00000
    346       3.9328      0.00000
    347       3.9626      0.00000
    348       4.0151      0.00000
    349       4.0597      0.00000
    350       4.0740      0.00000
    351       4.0873      0.00000
    352       4.1998      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9939      2.00000
      2     -31.7767      2.00000
      3     -31.2451      2.00000
      4     -31.2451      2.00000
      5     -30.3711      2.00000
      6     -30.1457      2.00000
      7     -30.0113      2.00000
      8     -30.0103      2.00000
      9     -28.4933      2.00000
     10     -28.4878      2.00000
     11     -28.4613      2.00000
     12     -28.4554      2.00000
     13     -26.8793      2.00000
     14     -26.0028      2.00000
     15     -25.9772      2.00000
     16     -25.8122      2.00000
     17     -25.8109      2.00000
     18     -25.4835      2.00000
     19     -25.2910      2.00000
     20     -25.2395      2.00000
     21     -24.7348      2.00000
     22     -24.7283      2.00000
     23     -24.7002      2.00000
     24     -24.6984      2.00000
     25     -24.6666      2.00000
     26     -24.6644      2.00000
     27     -24.5175      2.00000
     28     -24.5119      2.00000
     29     -24.4494      2.00000
     30     -24.4476      2.00000
     31     -24.3218      2.00000
     32     -24.2986      2.00000
     33     -24.2978      2.00000
     34     -24.2953      2.00000
     35     -24.2109      2.00000
     36     -24.1807      2.00000
     37     -24.1469      2.00000
     38     -24.1257      2.00000
     39     -24.0809      2.00000
     40     -24.0804      2.00000
     41     -23.7288      2.00000
     42     -23.4805      2.00000
     43     -23.4763      2.00000
     44     -23.1350      2.00000
     45     -23.1339      2.00000
     46     -23.0987      2.00000
     47     -23.0966      2.00000
     48     -22.3621      2.00000
     49     -22.2884      2.00000
     50     -22.2868      2.00000
     51     -20.7072      2.00000
     52     -20.7062      2.00000
     53     -20.5525      2.00000
     54     -20.5507      2.00000
     55     -20.5321      2.00000
     56     -20.5301      2.00000
     57     -20.5133      2.00000
     58     -20.5100      2.00000
     59     -20.3112      2.00000
     60     -20.3087      2.00000
     61     -20.2400      2.00000
     62     -20.2394      2.00000
     63     -18.3874      2.00000
     64     -18.2873      2.00000
     65     -17.2482      2.00000
     66     -16.7478      2.00000
     67     -16.6793      2.00000
     68     -15.9284      2.00000
     69     -15.9045      2.00000
     70     -15.8247      2.00000
     71     -15.5437      2.00000
     72     -15.3208      2.00000
     73     -15.3073      2.00000
     74     -15.3044      2.00000
     75     -15.2801      2.00000
     76     -15.1251      2.00000
     77     -14.8297      2.00000
     78     -14.7853      2.00000
     79     -14.7829      2.00000
     80     -14.7434      2.00000
     81     -14.7430      2.00000
     82     -14.7278      2.00000
     83     -14.7213      2.00000
     84     -14.5204      2.00000
     85     -14.3752      2.00000
     86     -14.3363      2.00000
     87     -14.1793      2.00000
     88     -13.9442      2.00000
     89     -13.9324      2.00000
     90     -13.8432      2.00000
     91     -13.8212      2.00000
     92     -13.7759      2.00000
     93     -13.6861      2.00000
     94     -13.6527      2.00000
     95     -13.6345      2.00000
     96     -13.6245      2.00000
     97     -13.5815      2.00000
     98     -13.5755      2.00000
     99     -13.5736      2.00000
    100     -13.5516      2.00000
    101     -13.5285      2.00000
    102     -13.5034      2.00000
    103     -13.4928      2.00000
    104     -13.3891      2.00000
    105     -13.1381      2.00000
    106     -12.9876      2.00000
    107     -12.5314      2.00000
    108     -12.3981      2.00000
    109     -12.3539      2.00000
    110     -12.2910      2.00000
    111     -12.2351      2.00000
    112     -12.1299      2.00000
    113     -12.0811      2.00000
    114     -11.9741      2.00000
    115     -11.9095      2.00000
    116     -11.8040      2.00000
    117     -11.7884      2.00000
    118     -11.7676      2.00000
    119     -11.7028      2.00000
    120     -11.4804      2.00000
    121     -11.3629      2.00000
    122     -11.1550      2.00000
    123     -11.1358      2.00000
    124     -11.1122      2.00000
    125     -11.0986      2.00000
    126     -11.0474      2.00000
    127     -11.0372      2.00000
    128     -11.0091      2.00000
    129     -10.9843      2.00000
    130     -10.9784      2.00000
    131     -10.9431      2.00000
    132     -10.8970      2.00000
    133     -10.8252      2.00000
    134     -10.8089      2.00000
    135     -10.7373      2.00000
    136     -10.7198      2.00000
    137     -10.4901      2.00000
    138     -10.3825      2.00000
    139     -10.2594      2.00000
    140     -10.1832      2.00000
    141     -10.1646      2.00000
    142     -10.1524      2.00000
    143     -10.0864      2.00000
    144      -9.7243      2.00000
    145      -9.6906      2.00000
    146      -9.6300      2.00000
    147      -9.4592      2.00000
    148      -9.4479      2.00000
    149      -9.0243      2.00000
    150      -9.0169      2.00000
    151      -8.9413      2.00000
    152      -8.8710      2.00000
    153      -8.8426      2.00000
    154      -8.8042      2.00000
    155      -8.8038      2.00000
    156      -8.6569      2.00000
    157      -8.6206      2.00000
    158      -8.5697      2.00000
    159      -8.5112      2.00000
    160      -8.4594      2.00000
    161      -8.4399      2.00000
    162      -8.3017      2.00000
    163      -8.2987      2.00000
    164      -8.2803      2.00000
    165      -8.2533      2.00000
    166      -8.2468      2.00000
    167      -8.2040      2.00000
    168      -8.1780      2.00000
    169      -8.1620      2.00000
    170      -8.1428      2.00000
    171      -8.1268      2.00000
    172      -8.0806      2.00000
    173      -8.0602      2.00000
    174      -8.0341      2.00000
    175      -7.9534      2.00000
    176      -7.9347      2.00000
    177      -7.8930      2.00000
    178      -7.8816      2.00000
    179      -7.8281      2.00000
    180      -7.6832      2.00000
    181      -7.6412      2.00000
    182      -7.6046      2.00000
    183      -7.5494      2.00000
    184      -7.5274      2.00000
    185      -7.5268      2.00000
    186      -7.5076      2.00000
    187      -7.5020      2.00000
    188      -7.4924      2.00000
    189      -7.4807      2.00000
    190      -7.4321      2.00000
    191      -7.3788      2.00000
    192      -7.3781      2.00000
    193      -7.3551      2.00000
    194      -7.3249      2.00000
    195      -7.3228      2.00000
    196      -7.2966      2.00000
    197      -7.2909      2.00000
    198      -7.2889      2.00000
    199      -7.2479      2.00000
    200      -6.7035      2.00000
    201      -6.6689      2.00000
    202      -6.6467      2.00000
    203      -6.6196      2.00000
    204      -6.5796      2.00000
    205      -6.5787      2.00000
    206      -6.5588      2.00000
    207      -6.4492      2.00000
    208      -6.3826      2.00000
    209      -6.3759      2.00000
    210      -6.2856      2.00000
    211      -6.2341      2.00000
    212      -6.1895      2.00000
    213      -6.1885      2.00000
    214      -6.1258      2.00000
    215      -6.1017      2.00000
    216      -6.0668      2.00000
    217      -6.0106      2.00000
    218      -5.9831      2.00000
    219      -5.9732      2.00000
    220      -5.9536      2.00000
    221      -5.9076      2.00000
    222      -5.7570      2.00000
    223      -5.6066      2.00000
    224      -5.5663      2.00000
    225      -5.5393      2.00000
    226      -5.4448      2.00000
    227      -5.3903      2.00000
    228      -5.3700      2.00000
    229      -5.3150      2.00000
    230      -5.2780      2.00000
    231      -5.2094      2.00000
    232      -5.1536      2.00000
    233      -5.1045      2.00000
    234      -5.0389      2.00000
    235      -5.0312      2.00000
    236      -4.8833      2.00000
    237      -4.7574      2.00000
    238      -4.7531      2.00000
    239      -4.7089      2.00000
    240      -4.6434      2.00000
    241      -4.5910      2.00000
    242      -4.5651      2.00000
    243      -4.5339      2.00000
    244      -4.5216      2.00000
    245      -4.5060      2.00000
    246      -4.4755      2.00000
    247      -4.4666      2.00000
    248      -4.3912      2.00000
    249      -4.3280      2.00000
    250      -4.2879      2.00000
    251      -4.2310      2.00000
    252      -4.2110      2.00000
    253      -4.1537      2.00000
    254      -4.1470      2.00000
    255      -4.1199      2.00000
    256      -4.1006      2.00000
    257      -4.0512      2.00000
    258      -4.0473      2.00000
    259      -4.0087      2.00000
    260      -3.9711      2.00000
    261      -3.9688      2.00000
    262      -3.9177      2.00000
    263      -3.9173      2.00000
    264      -3.8191      2.00000
    265      -3.7931      2.00000
    266      -3.7464      2.00000
    267      -3.6823      2.00000
    268      -3.5402      2.00000
    269      -2.6992      2.00000
    270      -2.6705      2.00000
    271      -2.3610      2.00000
    272      -2.3607      2.00000
    273      -2.3436      2.00000
    274      -2.3420      2.00000
    275      -2.3035      1.99990
    276      -2.2737      1.99777
    277      -2.2248      1.90617
    278      -2.2100      1.79136
    279      -2.2001      1.67064
    280      -2.1880      1.47353
    281      -2.1546      0.75551
    282      -1.1847      0.00000
    283      -0.8648      0.00000
    284      -0.6243      0.00000
    285      -0.4355      0.00000
    286      -0.1392      0.00000
    287       0.4133      0.00000
    288       0.6621      0.00000
    289       0.7597      0.00000
    290       0.9397      0.00000
    291       0.9682      0.00000
    292       1.0043      0.00000
    293       1.2848      0.00000
    294       1.4911      0.00000
    295       1.5152      0.00000
    296       1.5345      0.00000
    297       1.5900      0.00000
    298       1.6645      0.00000
    299       1.7716      0.00000
    300       1.9090      0.00000
    301       1.9593      0.00000
    302       2.1249      0.00000
    303       2.1356      0.00000
    304       2.2183      0.00000
    305       2.2851      0.00000
    306       2.3794      0.00000
    307       2.4239      0.00000
    308       2.4760      0.00000
    309       2.5370      0.00000
    310       2.5500      0.00000
    311       2.6680      0.00000
    312       2.7073      0.00000
    313       2.7484      0.00000
    314       2.7516      0.00000
    315       2.7905      0.00000
    316       2.8310      0.00000
    317       2.8845      0.00000
    318       2.9110      0.00000
    319       2.9128      0.00000
    320       2.9735      0.00000
    321       3.0202      0.00000
    322       3.0826      0.00000
    323       3.1099      0.00000
    324       3.1166      0.00000
    325       3.1308      0.00000
    326       3.1399      0.00000
    327       3.1730      0.00000
    328       3.2156      0.00000
    329       3.2755      0.00000
    330       3.2847      0.00000
    331       3.3558      0.00000
    332       3.4199      0.00000
    333       3.4432      0.00000
    334       3.5248      0.00000
    335       3.5428      0.00000
    336       3.5697      0.00000
    337       3.6128      0.00000
    338       3.6526      0.00000
    339       3.6590      0.00000
    340       3.7279      0.00000
    341       3.7374      0.00000
    342       3.7834      0.00000
    343       3.8256      0.00000
    344       3.8557      0.00000
    345       3.8672      0.00000
    346       3.9074      0.00000
    347       3.9534      0.00000
    348       3.9904      0.00000
    349       4.0199      0.00000
    350       4.0256      0.00000
    351       4.0913      0.00000
    352       4.1054      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.318   0.000  -0.001   0.003   0.000  -0.001   0.002
 -0.318  -1.850   0.000  -0.001   0.004   0.000  -0.001   0.004
  0.000   0.000 -17.285  -0.000  -0.000 -17.020  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.300  -0.001  -0.000 -17.034  -0.001
  0.003   0.004  -0.000  -0.001 -17.304  -0.000  -0.001 -17.038
  0.000   0.000 -17.020  -0.000  -0.000 -16.751  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.034  -0.001  -0.000 -16.765  -0.001
  0.002   0.004  -0.000  -0.001 -17.038  -0.000  -0.001 -16.769
 -0.000  -0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000  -0.000   0.003  -0.001  -0.000   0.003  -0.001
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.021   0.062   0.000   0.021  -0.062   0.000   0.000   0.002   0.001   0.005
 -0.007   0.181   0.000   0.017  -0.172   0.000  -0.007   0.135   0.000   0.000  -0.009  -0.007  -0.016
  0.000   0.000   3.889   0.000   0.000  -1.763   0.000   0.000  -0.067   0.045   0.000   0.000   0.000
 -0.021   0.017   0.000   2.688  -0.226   0.000  -0.741   0.204   0.000   0.000  -0.003  -0.016  -0.037
  0.062  -0.172   0.000  -0.226   2.514   0.000   0.204  -0.606   0.000   0.000   0.028  -0.024   0.003
  0.000   0.000  -1.763   0.000   0.000   1.653   0.000   0.000   0.055  -0.038   0.000   0.000   0.000
  0.021  -0.007   0.000  -0.741   0.204   0.000   0.804  -0.184   0.000   0.000   0.005   0.009   0.032
 -0.062   0.135   0.000   0.204  -0.606   0.000  -0.184   0.705   0.000   0.000  -0.022   0.022  -0.008
  0.000   0.000  -0.067   0.000   0.000   0.055   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.045   0.000   0.000  -0.038   0.000   0.000  -0.002   0.008   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.003   0.028   0.000   0.005  -0.022   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.007   0.000  -0.016  -0.024   0.000   0.009   0.022   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.016   0.000  -0.037   0.003   0.000   0.032  -0.008   0.000   0.000   0.001   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196043
  Edisp (eV):   -8.43875

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   92478.77147 90815.67075************    -0.00000    -0.00000   127.40302
  Hartree101560.59699100562.75641-89265.93442     0.00000    -0.00000   189.75692
  E(xc)   -2501.42214 -2504.84983 -2504.52192     0.00000    -0.00000     1.00827
  Local  ************************184221.47678     0.00000    -0.00000  -308.03190
  n-local  -662.17339  -675.42440  -672.44734     0.00000     0.00000   -10.62737
  augment   147.83372   160.90485   161.13113    -0.00000    -0.00000    -1.59986
  Kinetic 10096.57210 10310.88600 10272.51500    -0.00000    -0.00000     3.17933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.55949    -8.75770    -7.15764    -0.00000     0.00000     0.38618
  -------------------------------------------------------------------------------------
  Total       4.67993     6.08758    -5.22593     0.00000     0.00000     1.47460
  in kB       2.03503     2.64714    -2.27246     0.00000     0.00000     0.64122
  external pressure =        0.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E+03 0.850E-12 0.898E+03   -.143E+03 -.274E-12 -.898E+03   -.159E+01 0.000E+00 0.481E+00   0.365E+00 -.155E-11 -.406E+00
   -.152E+03 -.595E-11 -.639E+02   0.151E+03 -.179E-11 0.604E+02   0.816E+00 0.000E+00 0.355E+01   0.467E-01 0.708E-12 -.308E+00
   0.737E+02 -.773E+02 0.145E+03   -.738E+02 0.770E+02 -.148E+03   0.654E-02 0.388E+00 0.308E+01   0.372E-01 -.895E-01 -.537E-01
   0.737E+02 0.773E+02 0.145E+03   -.738E+02 -.770E+02 -.148E+03   0.654E-02 -.388E+00 0.308E+01   0.372E-01 0.895E-01 -.537E-01
   -.116E+03 0.303E-11 0.112E+02   0.116E+03 0.940E-12 -.130E+02   -.731E+00 0.000E+00 0.185E+01   -.211E-01 -.662E-12 -.148E+00
   0.129E+03 0.496E-12 0.933E+03   -.127E+03 0.271E-12 -.935E+03   -.183E+01 0.000E+00 0.188E+01   -.346E+00 0.142E-11 0.850E-01
   -.588E+02 -.982E+02 0.814E+03   0.601E+02 0.978E+02 -.817E+03   -.691E+00 0.121E+00 0.282E+01   -.562E+00 0.221E+00 -.289E+00
   -.588E+02 0.982E+02 0.814E+03   0.601E+02 -.978E+02 -.817E+03   -.691E+00 -.121E+00 0.282E+01   -.562E+00 -.221E+00 -.289E+00
   0.423E+01 0.700E+01 0.849E+02   -.445E+01 -.659E+01 -.865E+02   0.294E+00 -.531E+00 0.185E+01   0.125E-01 -.353E-01 -.133E+00
   0.423E+01 -.700E+01 0.849E+02   -.445E+01 0.659E+01 -.865E+02   0.294E+00 0.531E+00 0.185E+01   0.125E-01 0.353E-01 -.133E+00
   0.106E+02 0.173E+02 -.223E+03   -.107E+02 -.163E+02 0.222E+03   0.170E+00 -.838E+00 0.104E+01   -.116E-01 0.378E-01 -.463E-01
   0.106E+02 -.173E+02 -.223E+03   -.107E+02 0.163E+02 0.222E+03   0.170E+00 0.838E+00 0.104E+01   -.116E-01 -.378E-01 -.463E-01
   0.210E+02 -.186E-12 -.217E+03   -.206E+02 0.243E-12 0.218E+03   -.373E+00 0.000E+00 -.611E+00   -.120E-02 -.231E-12 -.143E-01
   0.310E+02 0.382E-12 -.281E+03   -.314E+02 0.294E-11 0.280E+03   0.391E+00 0.000E+00 0.119E+01   0.354E-01 0.179E-12 -.749E-01
   -.112E+01 -.153E+02 -.174E+03   0.119E+01 0.148E+02 0.175E+03   -.293E+00 0.501E+00 -.990E+00   0.649E-02 0.146E-01 -.302E-01
   -.112E+01 0.153E+02 -.174E+03   0.119E+01 -.148E+02 0.175E+03   -.293E+00 -.501E+00 -.990E+00   0.649E-02 -.146E-01 -.302E-01
   0.169E+02 0.165E+02 -.349E+03   -.139E+02 -.170E+02 0.341E+03   -.292E+01 0.662E+00 0.804E+01   -.870E-03 0.144E-01 -.111E+00
   0.169E+02 -.165E+02 -.349E+03   -.139E+02 0.170E+02 0.341E+03   -.292E+01 -.662E+00 0.804E+01   -.870E-03 -.144E-01 -.111E+00
   0.225E+02 -.127E+02 -.385E+03   -.196E+02 0.140E+02 0.382E+03   -.274E+01 -.117E+01 0.383E+01   0.336E-01 0.761E-01 -.193E+00
   0.225E+02 0.127E+02 -.385E+03   -.196E+02 -.140E+02 0.382E+03   -.274E+01 0.117E+01 0.383E+01   0.336E-01 -.761E-01 -.193E+00
   0.449E+01 -.304E+01 0.746E+03   -.491E+01 0.319E+01 -.750E+03   0.418E+00 0.825E-01 0.369E+01   0.557E-01 0.510E-01 -.415E+00
   0.449E+01 0.304E+01 0.746E+03   -.491E+01 -.319E+01 -.750E+03   0.418E+00 -.825E-01 0.369E+01   0.557E-01 -.510E-01 -.415E+00
   -.317E+01 0.396E+02 0.693E+03   0.234E+01 -.393E+02 -.696E+03   0.911E+00 -.557E+00 0.348E+01   -.384E-01 0.118E+00 0.208E+00
   -.317E+01 -.396E+02 0.693E+03   0.234E+01 0.393E+02 -.696E+03   0.911E+00 0.557E+00 0.348E+01   -.384E-01 -.118E+00 0.208E+00
   0.100E+03 -.591E-12 0.283E+02   -.100E+03 -.131E-11 -.283E+02   -.249E+00 0.000E+00 0.374E+00   -.472E-01 0.242E-12 -.315E+00
   -.677E+02 -.540E-12 -.697E+03   0.683E+02 -.136E-11 0.697E+03   -.431E+00 0.000E+00 -.159E+00   -.787E-01 0.677E-12 -.146E+00
   -.535E+02 -.950E+02 -.187E+03   0.538E+02 0.949E+02 0.186E+03   -.244E+00 0.141E+00 0.928E+00   -.160E-01 0.114E-02 -.106E+00
   -.535E+02 0.950E+02 -.187E+03   0.538E+02 -.949E+02 0.186E+03   -.244E+00 -.141E+00 0.928E+00   -.160E-01 -.114E-02 -.106E+00
   0.406E+02 0.564E-12 0.235E+03   -.388E+02 0.582E-12 -.238E+03   -.219E+01 0.000E+00 0.400E+01   0.563E-01 -.765E-12 -.415E-01
   0.166E+02 0.199E-11 0.636E+03   -.171E+02 0.294E-12 -.636E+03   0.486E+00 0.000E+00 0.624E+00   -.288E-01 0.732E-12 -.101E+00
   -.672E+01 -.742E+02 0.348E+03   0.615E+01 0.742E+02 -.349E+03   0.450E+00 -.115E+00 0.105E+01   0.899E-01 0.846E-01 -.189E+00
   -.672E+01 0.742E+02 0.348E+03   0.615E+01 -.742E+02 -.349E+03   0.450E+00 0.115E+00 0.105E+01   0.899E-01 -.846E-01 -.189E+00
   -.263E+02 -.209E+03 -.780E+03   0.270E+02 0.236E+03 0.810E+03   -.818E+00 -.282E+02 -.299E+02   0.420E-01 0.958E-01 -.109E+00
   -.263E+02 0.209E+03 -.780E+03   0.270E+02 -.236E+03 0.810E+03   -.818E+00 0.282E+02 -.299E+02   0.420E-01 -.958E-01 -.109E+00
   -.372E+02 0.265E+03 -.610E+03   0.385E+02 -.299E+03 0.627E+03   -.150E+01 0.342E+02 -.176E+02   -.223E-01 0.511E-01 -.125E+00
   -.372E+02 -.265E+03 -.610E+03   0.385E+02 0.299E+03 0.627E+03   -.150E+01 -.342E+02 -.176E+02   -.223E-01 -.511E-01 -.125E+00
   0.264E+03 -.217E+02 -.294E+03   -.303E+03 0.297E+02 0.282E+03   0.392E+02 -.810E+01 0.117E+02   0.550E-02 0.688E-02 -.934E-01
   0.264E+03 0.217E+02 -.294E+03   -.303E+03 -.297E+02 0.282E+03   0.392E+02 0.810E+01 0.117E+02   0.550E-02 -.688E-02 -.934E-01
   -.487E+02 -.170E+03 -.625E+03   0.615E+02 0.194E+03 0.641E+03   -.128E+02 -.245E+02 -.168E+02   -.858E-02 0.226E-01 -.706E-01
   -.487E+02 0.170E+03 -.625E+03   0.615E+02 -.194E+03 0.641E+03   -.128E+02 0.245E+02 -.168E+02   -.858E-02 -.226E-01 -.706E-01
   -.392E+02 0.190E+03 -.598E+03   0.506E+02 -.224E+03 0.610E+03   -.115E+02 0.337E+02 -.125E+02   0.111E+00 0.826E-01 -.270E+00
   -.392E+02 -.190E+03 -.598E+03   0.506E+02 0.224E+03 0.610E+03   -.115E+02 -.337E+02 -.125E+02   0.111E+00 -.826E-01 -.270E+00
   0.259E+03 0.113E+02 -.303E+03   -.299E+03 -.137E+02 0.287E+03   0.396E+02 0.225E+01 0.163E+02   -.132E-01 0.757E-01 -.216E+00
   0.259E+03 -.113E+02 -.303E+03   -.299E+03 0.137E+02 0.287E+03   0.396E+02 -.225E+01 0.163E+02   -.132E-01 -.757E-01 -.216E+00
   -.123E+03 -.192E+02 0.948E+02   0.148E+03 0.214E+02 -.144E+03   -.248E+02 -.213E+01 0.491E+02   -.931E-03 -.115E-01 -.136E+00
   -.123E+03 0.192E+02 0.948E+02   0.148E+03 -.214E+02 -.144E+03   -.248E+02 0.213E+01 0.491E+02   -.931E-03 0.115E-01 -.136E+00
   -.147E+03 -.328E+02 0.432E+02   0.174E+03 0.385E+02 -.865E+02   -.271E+02 -.570E+01 0.436E+02   0.216E-01 0.189E-01 -.159E+00
   -.147E+03 0.328E+02 0.432E+02   0.174E+03 -.385E+02 -.865E+02   -.271E+02 0.570E+01 0.436E+02   0.216E-01 -.189E-01 -.159E+00
   0.102E+03 0.499E-12 -.543E+03   -.780E+02 -.124E-11 0.560E+03   -.241E+02 0.000E+00 -.163E+02   -.121E+00 0.493E-12 -.402E+00
   0.121E+02 0.909E+02 0.188E+01   -.115E+02 -.513E+02 -.297E+01   -.515E+00 -.395E+02 0.126E+01   0.503E-01 -.371E-01 -.232E+00
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 -----------------------------------------------------------------------------------------------
   0.433E+02 0.152E-09 -.290E+03   -.469E-12 -.416E-14 0.126E-11   -.432E+02 0.000E+00 0.301E+03   -.131E+00 -.213E-11 -.116E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.36228      8.02780      1.15999        -0.030464      0.000000      0.024436
      4.94221      8.02780      5.63977         0.032276      0.000000     -0.094659
      5.33456     12.94421      4.22385        -0.017507      0.017404      0.041577
      5.33456      3.11139      4.22385        -0.017507     -0.017404      0.041577
      0.61750      0.00000      5.38652        -0.070661      0.000000     -0.073244
      3.19145      0.00000      1.01445        -0.002432      0.000000     -0.150614
      2.69783      5.37805      1.67020         0.021066     -0.022533      0.007994
      2.69783     10.67755      1.67020         0.021066      0.022533      0.007994
      9.14634     11.77626      3.07832         0.090717     -0.124156      0.215228
      9.14634      4.27934      3.07832         0.090717      0.124156      0.215228
      1.06100     11.71916      8.64075         0.052938      0.153978      0.006299
      1.06100      4.33644      8.64075         0.052938     -0.153978      0.006299
      8.05479      0.00000      9.01046         0.058472      0.000000     -0.288430
      3.13212      8.02780      9.20880        -0.037320      0.000000     -0.132674
      5.92759     12.32427      8.26325        -0.191182      0.074003     -0.038976
      5.92759      3.73133      8.26325        -0.191182     -0.074003     -0.038976
      8.49546     13.37983      7.16411         0.039493      0.190281      0.151685
      8.49546      2.67577      7.16411         0.039493     -0.190281      0.151685
      3.64442     10.83253      7.49915         0.138581      0.214609      0.085792
      3.64442      5.22307      7.49915         0.138581     -0.214609      0.085792
      9.19900      5.26141      0.58746         0.035505      0.283487     -0.487296
      9.19900     10.79419      0.58746         0.035505     -0.283487     -0.487296
      4.80542      2.96632      0.80546         0.053023     -0.112901      0.378682
      4.80542     13.08928      0.80546         0.053023      0.112901      0.378682
      1.87799      8.02780      5.20676        -0.076330      0.000000      0.060721
      8.00100      8.02780      8.95580         0.130805      0.000000      0.076132
      2.87428     14.09221      6.34573         0.042828     -0.006025      0.009616
      2.87428      1.96339      6.34573         0.042828      0.006025      0.009616
      6.74953      0.00000      4.45912        -0.209886      0.000000      0.379480
      0.27785      0.00000      2.44861        -0.001500      0.000000     -0.111203
      5.64517      6.16172      3.40257        -0.031260     -0.036429      0.001707
      5.64517      9.89388      3.40257        -0.031260      0.036429      0.001707
      4.00342     11.88032      8.54169        -0.105325     -0.188266     -0.017508
      4.00342      4.17528      8.54169        -0.105325      0.188266     -0.017508
      8.88115     12.14195      7.94735        -0.173517      0.064550      0.039304
      8.88115      3.91365      7.94735        -0.173517     -0.064550      0.039304
      6.99963     13.39977      7.08377        -0.008567     -0.058541     -0.089808
      6.99963      2.65583      7.08377        -0.008567      0.058541     -0.089808
      8.86581     14.57468      8.06695        -0.038154     -0.233701     -0.070933
      8.86581      1.48092      8.06695        -0.038154      0.233701     -0.070933
      3.96174      9.49578      8.11552         0.020045     -0.112989     -0.020457
      3.96174      6.55982      8.11552         0.020045      0.112989     -0.020457
      2.17399     10.91539      7.26540         0.069837     -0.099770     -0.012146
      2.17399      5.14021      7.26540         0.069837      0.099770     -0.012146
      9.16345     13.48268      5.90356        -0.025944      0.067386      0.036570
      9.16345      2.57292      5.90356        -0.025944     -0.067386      0.036570
      4.46342     11.02317      6.31177        -0.051402     -0.010170      0.078925
      4.46342      5.03243      6.31177        -0.051402      0.010170      0.078925
      1.41278      8.02780      8.12841        -0.011135      0.000000      0.024338
      7.97320     11.03217      4.78024         0.051297      0.029094     -0.036880
      7.97320      5.02343      4.78024         0.051297     -0.029094     -0.036880
      1.66257     13.61713      8.98952        -0.059030      0.025347     -0.068070
      1.66257      2.43847      8.98952        -0.059030     -0.025347     -0.068070
      6.44126     10.53550      8.88801         0.029394     -0.010657      0.053762
      6.44126      5.52010      8.88801         0.029394      0.010657      0.053762
      1.16253     10.86740      4.40371        -0.022735      0.033018     -0.103251
      1.16253      5.18820      4.40371        -0.022735     -0.033018     -0.103251
      3.20408      8.02780      2.22151        -0.120376      0.000000      0.041833
      4.58095      4.32454      0.28311        -0.005227      0.096188     -0.033789
      4.58095     11.73106      0.28311        -0.005227     -0.096188     -0.033789
      9.17821      3.80925      0.97418        -0.017406      0.033410      0.022355
      9.17821     12.24635      0.97418        -0.017406     -0.033410      0.022355
      0.82844      5.57503     -0.16878        -0.351811     -0.047354      0.080562
      0.82844     10.48057     -0.16878        -0.351811      0.047354      0.080562
      7.97945      5.67503     -0.11929         0.193225      0.044285      0.026588
      7.97945     10.38057     -0.11929         0.193225     -0.044285      0.026588
      4.47775      1.95354     -0.20656        -0.105478     -0.164060     -0.088222
      4.47775     14.10206     -0.20656        -0.105478      0.164060     -0.088222
      6.24570      2.82560      1.19150        -0.095069     -0.043817      0.035033
      6.24570     13.23000      1.19150        -0.095069      0.043817      0.035033
      9.25298      5.97688      1.96752         0.052345     -0.100151      0.240246
      9.25298     10.07872      1.96752         0.052345      0.100151      0.240246
      3.94897      2.73424      2.05347         0.089839      0.032864     -0.196469
      3.94897     13.32136      2.05347         0.089839     -0.032864     -0.196469
      5.04522      8.02780     10.20383         0.064686      0.000000      0.126761
      6.52271      0.00000     10.16472        -0.348552      0.000000     -0.291643
     -0.20639      0.00000     10.51089        -0.195706      0.000000      0.183019
      1.06404      2.91401      3.09847         0.028981     -0.005805      0.102270
      1.06404     13.14159      3.09847         0.028981      0.005805      0.102270
      6.01981     13.29804     10.04385        -0.009153      0.163213      0.031926
      6.01981      2.75756     10.04385        -0.009153     -0.163213      0.031926
      0.88903     10.64363     10.33102         0.063916      0.037825     -0.048614
      0.88903      5.41197     10.33102         0.063916     -0.037825     -0.048614
      7.79715      2.75741      3.13732        -0.164809     -0.002095     -0.203635
      7.79715     13.29819      3.13732        -0.164809      0.002095     -0.203635
      5.20989      0.00000      6.97753         0.009014      0.000000      0.228249
      1.48467      8.02780      7.11272        -0.028308      0.000000      0.175286
      0.46107      8.02780      8.38709         0.081518      0.000000     -0.026828
      7.17319     10.54350      4.39124        -0.000820     -0.091869     -0.118549
      7.17319      5.51210      4.39124        -0.000820      0.091869     -0.118549
      8.52621     10.36927      5.22633         0.039886     -0.050207     -0.102645
      8.52621      5.68633      5.22633         0.039886      0.050207     -0.102645
      2.24607     13.81715      8.15636        -0.063673      0.040193      0.007907
      2.24607      2.23845      8.15636        -0.063673     -0.040193      0.007907
      0.82928     14.12014      8.78456         0.102654      0.047903     -0.047965
      0.82928      1.93546      8.78456         0.102654     -0.047903     -0.047965
      7.16780      9.87746      8.73312         0.093745      0.038987      0.025380
      7.16780      6.17814      8.73312         0.093745     -0.038987      0.025380
      5.62078      9.98938      8.89062        -0.128935     -0.121701     -0.002175
      5.62078      6.06622      8.89062        -0.128935      0.121701     -0.002175
      1.35224      9.91225      4.57680        -0.046119     -0.084577     -0.047368
      1.35224      6.14335      4.57680        -0.046119      0.084577     -0.047368
      1.58300     11.33423      5.14500         0.002945      0.120489      0.103280
      1.58300      4.72137      5.14500         0.002945     -0.120489      0.103280
      2.76026      8.02780      3.09399        -0.033564      0.000000     -0.008745
      4.15457      8.02780      2.45231         0.086653      0.000000      0.033811
      5.08678      8.02780     11.17560        -0.024995      0.000000      0.063464
      5.98393      8.02780      9.86738        -0.004687      0.000000      0.058125
      5.29710      0.00000      7.94171         0.060726      0.000000      0.022319
     -0.40533      0.00000     11.45874        -0.059420      0.000000      0.135957
      5.58176      0.00000      9.93265        -0.108537      0.000000      0.030369
      0.75209      0.00000     10.40523         0.457812      0.000000     -0.045624
      1.85295      2.78424      3.64897         0.043702     -0.086927     -0.139716
      1.85295     13.27136      3.64897         0.043702      0.086927     -0.139716
      0.90857      2.09000      2.57614         0.127759     -0.115000      0.063865
      0.90857     13.96560      2.57614         0.127759      0.115000      0.063865
      5.36668     12.97373     10.68531        -0.046673     -0.045690      0.062773
      5.36668      3.08187     10.68531        -0.046673      0.045690      0.062773
      6.16364     14.26705     10.22736         0.260761      0.083931     -0.021554
      6.16364      1.78855     10.22736         0.260761     -0.083931     -0.021554
      0.02482     10.36066     10.69247         0.044337     -0.095588     -0.048601
      0.02482      5.69494     10.69247         0.044337      0.095588     -0.048601
      1.53487      9.88839     10.51648        -0.106968     -0.075824      0.001470
      1.53487      6.16721     10.51648        -0.106968      0.075824      0.001470
      8.26440      1.93093      2.90889         0.093856     -0.203149      0.096660
      8.26440     14.12467      2.90889         0.093856      0.203149      0.096660
      7.15982      2.85340      2.31206         0.034264     -0.037145     -0.003292
      7.15982     13.20220      2.31206         0.034264      0.037145     -0.003292
      6.08826      0.00000      5.62696         0.214510      0.000000     -0.219324
      4.23640      0.00000      6.79891         0.067052      0.000000     -0.140392
 -----------------------------------------------------------------------------------
    total drift:                                0.018498      0.000000      0.023743


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.4150273190 eV

  energy  without entropy=     -665.3387365882  energy(sigma->0) =     -665.37688195
 
 d Force = 0.4203189E-02[ 0.366E-02, 0.475E-02]  d Energy = 0.4183768E-02 0.194E-04
 d Force = 0.6265152E+02[ 0.627E+02, 0.626E+02]  d Ewald  = 0.6265154E+02-0.159E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4259144E-01  (-0.2182424E+01)
 number of electron     559.9999890 magnetization 
 augmentation part       34.5362861 magnetization 

  free energy =  -0.657018349756E+03  energy without entropy=  -0.656941090906E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4221223E+00  (-0.5775740E+00)
 number of electron     559.9999886 magnetization 
 augmentation part       34.6761282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3800
  0.3800

  free energy =  -0.657440472022E+03  energy without entropy=  -0.657386591059E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3677019E+00  (-0.4447626E-01)
 number of electron     559.9999888 magnetization 
 augmentation part       34.6516410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5999
  0.5999  0.5999

  free energy =  -0.657072770120E+03  energy without entropy=  -0.657014916711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1271987E+00  (-0.2306771E+00)
 number of electron     559.9999891 magnetization 
 augmentation part       34.4257029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5526
  1.0409  0.3084  0.3084

  free energy =  -0.657199968789E+03  energy without entropy=  -0.657134383916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1331858E+00  (-0.4020297E-01)
 number of electron     559.9999888 magnetization 
 augmentation part       34.5169082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5279
  0.9978  0.6379  0.2379  0.2379

  free energy =  -0.657066782977E+03  energy without entropy=  -0.656986955510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7166249E-01  (-0.1112811E+00)
 number of electron     559.9999892 magnetization 
 augmentation part       34.4622976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5842
  1.2182  0.9242  0.3229  0.3229  0.1328

  free energy =  -0.657138445468E+03  energy without entropy=  -0.657077573922E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2228647E-01  (-0.1830854E-01)
 number of electron     559.9999891 magnetization 
 augmentation part       34.5717167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5693
  1.1742  1.1742  0.3161  0.3161  0.2177  0.2177

  free energy =  -0.657116158993E+03  energy without entropy=  -0.657051580008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1887784E-01  (-0.1751154E-02)
 number of electron     559.9999890 magnetization 
 augmentation part       34.6355713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5578
  1.2686  0.9796  0.4123  0.4123  0.3380  0.3380  0.1559

  free energy =  -0.657097281151E+03  energy without entropy=  -0.657040758230E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.2372414E-01  (-0.2057742E-02)
 number of electron     559.9999891 magnetization 
 augmentation part       34.5535911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5850
  1.2137  1.2137  0.5292  0.5292  0.3652  0.3652  0.3014  0.1622

  free energy =  -0.657073557014E+03  energy without entropy=  -0.657003284374E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.9926693E-02  (-0.5999575E-02)
 number of electron     559.9999889 magnetization 
 augmentation part       34.6396584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  1.3875  1.1792  0.8746  0.8746  0.3378  0.3378  0.4537  0.1618  0.2716

  free energy =  -0.657063630321E+03  energy without entropy=  -0.657001980575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.2990582E-02  (-0.5529570E-02)
 number of electron     559.9999888 magnetization 
 augmentation part       34.5557327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7041
  1.9465  1.0848  1.0848  0.7146  0.7146  0.3361  0.3361  0.3822  0.1615  0.2797

  free energy =  -0.657060639739E+03  energy without entropy=  -0.656983172133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.4649347E-03  (-0.6979581E-02)
 number of electron     559.9999890 magnetization 
 augmentation part       34.5589315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7236
  2.2489  1.0362  1.0362  0.6834  0.6834  0.8028  0.3354  0.3354  0.1615  0.3443
  0.2915

  free energy =  -0.657060174804E+03  energy without entropy=  -0.656984596834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(  13)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1916543E-02  (-0.1244583E-02)
 number of electron     559.9999889 magnetization 
 augmentation part       34.5813114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  2.5713  1.0777  1.0777  0.7010  0.7010  0.8020  0.8020  0.3353  0.3353  0.1615
  0.3484  0.2916

  free energy =  -0.657058258262E+03  energy without entropy=  -0.656984700478E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(  14)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2100846E-03  (-0.1189977E-03)
 number of electron     559.9999889 magnetization 
 augmentation part       34.5813114 magnetization 

  free energy =  -0.657058468346E+03  energy without entropy=  -0.656983682660E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4367       2 -39.2703       3 -38.5342       4 -38.5342       5 -39.0646
       6 -37.6530       7 -37.2606       8 -37.2606       9 -42.0045      10 -42.0045
      11 -44.9066      12 -44.9066      13 -45.0845      14 -44.4286      15 -44.9285
      16 -44.9285      17-100.1009      18-100.1009      19-100.0519      20-100.0519
      21 -96.2625      22 -96.2625      23 -96.2287      24 -96.2287      25 -97.5482
      26 -98.6779      27 -97.1173      28 -97.1173      29 -98.3669      30 -96.2232
      31 -96.0613      32 -96.0613      33 -79.6854      34 -79.6854      35 -79.8619
      36 -79.8619      37 -79.8999      38 -79.8999      39 -80.0753      40 -80.0753
      41 -79.8064      42 -79.8064      43 -79.8842      44 -79.8842      45 -79.1375
      46 -79.1375      47 -79.3002      48 -79.3002      49 -79.7106      50 -78.5050
      51 -78.5050      52 -80.1147      53 -80.1147      54 -80.5972      55 -80.5972
      56 -78.6987      57 -78.6987      58 -77.5669      59 -75.9759      60 -75.9759
      61 -76.1051      62 -76.1051      63 -75.9460      64 -75.9460      65 -75.9303
      66 -75.9303      67 -75.8984      68 -75.8984      69 -76.2310      70 -76.2310
      71 -76.1273      72 -76.1273      73 -75.9526      74 -75.9526      75 -80.8449
      76 -79.7269      77 -82.1915      78 -78.4822      79 -78.4822      80 -81.3437
      81 -81.3437      82 -81.3563      83 -81.3563      84 -77.5845      85 -77.5845
      86 -79.6051      87 -42.4853      88 -43.2879      89 -41.2995      90 -41.2995
      91 -42.6753      92 -42.6753      93 -42.5813      94 -42.5813      95 -43.7876
      96 -43.7876      97 -43.8061      98 -43.8061      99 -44.0680     100 -44.0680
     101 -42.0502     102 -42.0502     103 -42.6544     104 -42.6544     105 -41.5962
     106 -41.3284     107 -44.6769     108 -44.1120     109 -44.1070     110 -46.0094
     111 -44.6034     112 -45.8668     113 -42.5141     114 -42.5141     115 -41.7349
     116 -41.7349     117 -45.2557     118 -45.2557     119 -44.4279     120 -44.4279
     121 -45.0061     122 -45.0061     123 -44.0696     124 -44.0696     125 -41.5392
     126 -41.5392     127 -40.0942     128 -40.0942     129 -41.5816     130 -42.7530
 
 
 
 E-fermi :  -2.1684     XC(G=0):  -4.2135     alpha+bet : -3.1975

 Fermi energy:        -2.1683789677

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9957      2.00000
      2     -31.7902      2.00000
      3     -31.2595      2.00000
      4     -31.2594      2.00000
      5     -30.3708      2.00000
      6     -30.1461      2.00000
      7     -30.0026      2.00000
      8     -30.0017      2.00000
      9     -28.5110      2.00000
     10     -28.5056      2.00000
     11     -28.4764      2.00000
     12     -28.4700      2.00000
     13     -26.8460      2.00000
     14     -25.9744      2.00000
     15     -25.9466      2.00000
     16     -25.7881      2.00000
     17     -25.7868      2.00000
     18     -25.4738      2.00000
     19     -25.2517      2.00000
     20     -25.2074      2.00000
     21     -24.7861      2.00000
     22     -24.7791      2.00000
     23     -24.6719      2.00000
     24     -24.6696      2.00000
     25     -24.6479      2.00000
     26     -24.6461      2.00000
     27     -24.5073      2.00000
     28     -24.5018      2.00000
     29     -24.4204      2.00000
     30     -24.4167      2.00000
     31     -24.3077      2.00000
     32     -24.2928      2.00000
     33     -24.2833      2.00000
     34     -24.2690      2.00000
     35     -24.2330      2.00000
     36     -24.2192      2.00000
     37     -24.1930      2.00000
     38     -24.1484      2.00000
     39     -24.1307      2.00000
     40     -24.1301      2.00000
     41     -23.7507      2.00000
     42     -23.4346      2.00000
     43     -23.4304      2.00000
     44     -23.1296      2.00000
     45     -23.1281      2.00000
     46     -23.0826      2.00000
     47     -23.0806      2.00000
     48     -22.3250      2.00000
     49     -22.2889      2.00000
     50     -22.2873      2.00000
     51     -20.6729      2.00000
     52     -20.6717      2.00000
     53     -20.5824      2.00000
     54     -20.5798      2.00000
     55     -20.5614      2.00000
     56     -20.5607      2.00000
     57     -20.4841      2.00000
     58     -20.4802      2.00000
     59     -20.3039      2.00000
     60     -20.3024      2.00000
     61     -20.1757      2.00000
     62     -20.1737      2.00000
     63     -18.4638      2.00000
     64     -18.2708      2.00000
     65     -17.2296      2.00000
     66     -16.7500      2.00000
     67     -16.6823      2.00000
     68     -15.9223      2.00000
     69     -15.9060      2.00000
     70     -15.8205      2.00000
     71     -15.5456      2.00000
     72     -15.3220      2.00000
     73     -15.3220      2.00000
     74     -15.3060      2.00000
     75     -15.2898      2.00000
     76     -15.1408      2.00000
     77     -14.8280      2.00000
     78     -14.7969      2.00000
     79     -14.7957      2.00000
     80     -14.7569      2.00000
     81     -14.7567      2.00000
     82     -14.7401      2.00000
     83     -14.7323      2.00000
     84     -14.5239      2.00000
     85     -14.3797      2.00000
     86     -14.3268      2.00000
     87     -14.1710      2.00000
     88     -13.9450      2.00000
     89     -13.9229      2.00000
     90     -13.8431      2.00000
     91     -13.8215      2.00000
     92     -13.7652      2.00000
     93     -13.6853      2.00000
     94     -13.6524      2.00000
     95     -13.5814      2.00000
     96     -13.5727      2.00000
     97     -13.5677      2.00000
     98     -13.5664      2.00000
     99     -13.5618      2.00000
    100     -13.5398      2.00000
    101     -13.5215      2.00000
    102     -13.4952      2.00000
    103     -13.4849      2.00000
    104     -13.3916      2.00000
    105     -13.1141      2.00000
    106     -12.9885      2.00000
    107     -12.5449      2.00000
    108     -12.4229      2.00000
    109     -12.3767      2.00000
    110     -12.2466      2.00000
    111     -12.2169      2.00000
    112     -12.1208      2.00000
    113     -12.0922      2.00000
    114     -11.9984      2.00000
    115     -11.9878      2.00000
    116     -11.7982      2.00000
    117     -11.7489      2.00000
    118     -11.7338      2.00000
    119     -11.7122      2.00000
    120     -11.4523      2.00000
    121     -11.3328      2.00000
    122     -11.1386      2.00000
    123     -11.1271      2.00000
    124     -11.1110      2.00000
    125     -11.1056      2.00000
    126     -11.0326      2.00000
    127     -11.0280      2.00000
    128     -11.0116      2.00000
    129     -11.0020      2.00000
    130     -10.9692      2.00000
    131     -10.9360      2.00000
    132     -10.9287      2.00000
    133     -10.7944      2.00000
    134     -10.7901      2.00000
    135     -10.7102      2.00000
    136     -10.7010      2.00000
    137     -10.4666      2.00000
    138     -10.3529      2.00000
    139     -10.2453      2.00000
    140     -10.1573      2.00000
    141     -10.1495      2.00000
    142     -10.1434      2.00000
    143     -10.0573      2.00000
    144      -9.7462      2.00000
    145      -9.7102      2.00000
    146      -9.6731      2.00000
    147      -9.4754      2.00000
    148      -9.4721      2.00000
    149      -9.1265      2.00000
    150      -9.1213      2.00000
    151      -8.9316      2.00000
    152      -8.8698      2.00000
    153      -8.8015      2.00000
    154      -8.7626      2.00000
    155      -8.7233      2.00000
    156      -8.6623      2.00000
    157      -8.5828      2.00000
    158      -8.5719      2.00000
    159      -8.4662      2.00000
    160      -8.4510      2.00000
    161      -8.4282      2.00000
    162      -8.3260      2.00000
    163      -8.3153      2.00000
    164      -8.3119      2.00000
    165      -8.2901      2.00000
    166      -8.2864      2.00000
    167      -8.2235      2.00000
    168      -8.1478      2.00000
    169      -8.1448      2.00000
    170      -8.1084      2.00000
    171      -8.0940      2.00000
    172      -8.0470      2.00000
    173      -8.0212      2.00000
    174      -8.0173      2.00000
    175      -7.9772      2.00000
    176      -7.9536      2.00000
    177      -7.8984      2.00000
    178      -7.8736      2.00000
    179      -7.8431      2.00000
    180      -7.6760      2.00000
    181      -7.6188      2.00000
    182      -7.6151      2.00000
    183      -7.5827      2.00000
    184      -7.5532      2.00000
    185      -7.5425      2.00000
    186      -7.5254      2.00000
    187      -7.4999      2.00000
    188      -7.4751      2.00000
    189      -7.4513      2.00000
    190      -7.4231      2.00000
    191      -7.3811      2.00000
    192      -7.3752      2.00000
    193      -7.3671      2.00000
    194      -7.3273      2.00000
    195      -7.3256      2.00000
    196      -7.2994      2.00000
    197      -7.2863      2.00000
    198      -7.2813      2.00000
    199      -7.2418      2.00000
    200      -6.6917      2.00000
    201      -6.6634      2.00000
    202      -6.6348      2.00000
    203      -6.6229      2.00000
    204      -6.5637      2.00000
    205      -6.5575      2.00000
    206      -6.5026      2.00000
    207      -6.4482      2.00000
    208      -6.3968      2.00000
    209      -6.3438      2.00000
    210      -6.2879      2.00000
    211      -6.2209      2.00000
    212      -6.1816      2.00000
    213      -6.1672      2.00000
    214      -6.1054      2.00000
    215      -6.0714      2.00000
    216      -6.0474      2.00000
    217      -6.0197      2.00000
    218      -5.9878      2.00000
    219      -5.9824      2.00000
    220      -5.9420      2.00000
    221      -5.9143      2.00000
    222      -5.7579      2.00000
    223      -5.6073      2.00000
    224      -5.5593      2.00000
    225      -5.5297      2.00000
    226      -5.4639      2.00000
    227      -5.3889      2.00000
    228      -5.3663      2.00000
    229      -5.2879      2.00000
    230      -5.2406      2.00000
    231      -5.1935      2.00000
    232      -5.1466      2.00000
    233      -5.1067      2.00000
    234      -5.0430      2.00000
    235      -5.0366      2.00000
    236      -4.8466      2.00000
    237      -4.7519      2.00000
    238      -4.7396      2.00000
    239      -4.6905      2.00000
    240      -4.6546      2.00000
    241      -4.6049      2.00000
    242      -4.5493      2.00000
    243      -4.5079      2.00000
    244      -4.5002      2.00000
    245      -4.4923      2.00000
    246      -4.4752      2.00000
    247      -4.4411      2.00000
    248      -4.3811      2.00000
    249      -4.3183      2.00000
    250      -4.2886      2.00000
    251      -4.2534      2.00000
    252      -4.2090      2.00000
    253      -4.1491      2.00000
    254      -4.1453      2.00000
    255      -4.1205      2.00000
    256      -4.0869      2.00000
    257      -4.0469      2.00000
    258      -4.0378      2.00000
    259      -4.0066      2.00000
    260      -3.9988      2.00000
    261      -3.9374      2.00000
    262      -3.9086      2.00000
    263      -3.8804      2.00000
    264      -3.8262      2.00000
    265      -3.7821      2.00000
    266      -3.7416      2.00000
    267      -3.6756      2.00000
    268      -3.5403      2.00000
    269      -2.6637      2.00000
    270      -2.6324      2.00000
    271      -2.3962      2.00000
    272      -2.3922      2.00000
    273      -2.3542      2.00000
    274      -2.3495      2.00000
    275      -2.2963      1.99970
    276      -2.2712      1.99637
    277      -2.2495      1.97818
    278      -2.2411      1.96040
    279      -2.2268      1.90179
    280      -2.1882      1.42564
    281      -2.1760      1.16969
    282      -1.4445      0.00000
    283      -0.7776      0.00000
    284      -0.3548      0.00000
    285      -0.0916      0.00000
    286       0.1659      0.00000
    287       0.2014      0.00000
    288       0.3926      0.00000
    289       0.6716      0.00000
    290       0.7392      0.00000
    291       0.9524      0.00000
    292       1.0113      0.00000
    293       1.0160      0.00000
    294       1.4655      0.00000
    295       1.5299      0.00000
    296       1.5998      0.00000
    297       1.8569      0.00000
    298       1.8853      0.00000
    299       1.8957      0.00000
    300       1.9770      0.00000
    301       1.9963      0.00000
    302       2.0325      0.00000
    303       2.0744      0.00000
    304       2.0958      0.00000
    305       2.2213      0.00000
    306       2.3238      0.00000
    307       2.3907      0.00000
    308       2.4085      0.00000
    309       2.4354      0.00000
    310       2.4616      0.00000
    311       2.5625      0.00000
    312       2.5658      0.00000
    313       2.7065      0.00000
    314       2.7197      0.00000
    315       2.8034      0.00000
    316       2.8442      0.00000
    317       2.9338      0.00000
    318       2.9484      0.00000
    319       2.9579      0.00000
    320       2.9598      0.00000
    321       3.0255      0.00000
    322       3.0682      0.00000
    323       3.1343      0.00000
    324       3.1709      0.00000
    325       3.1850      0.00000
    326       3.2174      0.00000
    327       3.2600      0.00000
    328       3.3012      0.00000
    329       3.3180      0.00000
    330       3.3540      0.00000
    331       3.3879      0.00000
    332       3.4368      0.00000
    333       3.4542      0.00000
    334       3.4969      0.00000
    335       3.5867      0.00000
    336       3.6266      0.00000
    337       3.6401      0.00000
    338       3.6855      0.00000
    339       3.7120      0.00000
    340       3.7233      0.00000
    341       3.8015      0.00000
    342       3.8410      0.00000
    343       3.8492      0.00000
    344       3.9164      0.00000
    345       3.9317      0.00000
    346       3.9366      0.00000
    347       3.9700      0.00000
    348       4.0212      0.00000
    349       4.0689      0.00000
    350       4.0798      0.00000
    351       4.0900      0.00000
    352       4.2085      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9957      2.00000
      2     -31.7902      2.00000
      3     -31.2595      2.00000
      4     -31.2594      2.00000
      5     -30.3708      2.00000
      6     -30.1461      2.00000
      7     -30.0026      2.00000
      8     -30.0017      2.00000
      9     -28.5098      2.00000
     10     -28.5043      2.00000
     11     -28.4777      2.00000
     12     -28.4712      2.00000
     13     -26.8460      2.00000
     14     -25.9744      2.00000
     15     -25.9466      2.00000
     16     -25.7882      2.00000
     17     -25.7869      2.00000
     18     -25.4738      2.00000
     19     -25.2517      2.00000
     20     -25.2075      2.00000
     21     -24.7867      2.00000
     22     -24.7795      2.00000
     23     -24.6731      2.00000
     24     -24.6708      2.00000
     25     -24.6467      2.00000
     26     -24.6448      2.00000
     27     -24.5064      2.00000
     28     -24.5011      2.00000
     29     -24.4185      2.00000
     30     -24.4158      2.00000
     31     -24.3052      2.00000
     32     -24.2969      2.00000
     33     -24.2832      2.00000
     34     -24.2697      2.00000
     35     -24.2328      2.00000
     36     -24.2135      2.00000
     37     -24.1983      2.00000
     38     -24.1478      2.00000
     39     -24.1321      2.00000
     40     -24.1310      2.00000
     41     -23.7507      2.00000
     42     -23.4347      2.00000
     43     -23.4304      2.00000
     44     -23.1296      2.00000
     45     -23.1281      2.00000
     46     -23.0830      2.00000
     47     -23.0811      2.00000
     48     -22.3250      2.00000
     49     -22.2881      2.00000
     50     -22.2865      2.00000
     51     -20.6730      2.00000
     52     -20.6718      2.00000
     53     -20.5829      2.00000
     54     -20.5804      2.00000
     55     -20.5609      2.00000
     56     -20.5600      2.00000
     57     -20.4844      2.00000
     58     -20.4804      2.00000
     59     -20.3041      2.00000
     60     -20.3026      2.00000
     61     -20.1757      2.00000
     62     -20.1736      2.00000
     63     -18.4638      2.00000
     64     -18.2708      2.00000
     65     -17.2297      2.00000
     66     -16.7501      2.00000
     67     -16.6821      2.00000
     68     -15.9222      2.00000
     69     -15.9058      2.00000
     70     -15.8204      2.00000
     71     -15.5454      2.00000
     72     -15.3221      2.00000
     73     -15.3214      2.00000
     74     -15.3059      2.00000
     75     -15.2908      2.00000
     76     -15.1417      2.00000
     77     -14.8252      2.00000
     78     -14.7973      2.00000
     79     -14.7957      2.00000
     80     -14.7567      2.00000
     81     -14.7553      2.00000
     82     -14.7400      2.00000
     83     -14.7328      2.00000
     84     -14.5215      2.00000
     85     -14.3751      2.00000
     86     -14.3317      2.00000
     87     -14.1727      2.00000
     88     -13.9450      2.00000
     89     -13.9286      2.00000
     90     -13.8434      2.00000
     91     -13.8215      2.00000
     92     -13.7658      2.00000
     93     -13.6854      2.00000
     94     -13.6537      2.00000
     95     -13.5790      2.00000
     96     -13.5763      2.00000
     97     -13.5667      2.00000
     98     -13.5661      2.00000
     99     -13.5654      2.00000
    100     -13.5429      2.00000
    101     -13.5206      2.00000
    102     -13.4956      2.00000
    103     -13.4848      2.00000
    104     -13.3937      2.00000
    105     -13.1054      2.00000
    106     -12.9611      2.00000
    107     -12.5407      2.00000
    108     -12.4300      2.00000
    109     -12.3858      2.00000
    110     -12.2783      2.00000
    111     -12.2362      2.00000
    112     -12.1246      2.00000
    113     -12.1015      2.00000
    114     -11.9702      2.00000
    115     -11.9097      2.00000
    116     -11.8025      2.00000
    117     -11.7907      2.00000
    118     -11.7606      2.00000
    119     -11.7063      2.00000
    120     -11.4480      2.00000
    121     -11.3304      2.00000
    122     -11.1490      2.00000
    123     -11.1228      2.00000
    124     -11.1013      2.00000
    125     -11.0957      2.00000
    126     -11.0315      2.00000
    127     -11.0223      2.00000
    128     -10.9987      2.00000
    129     -10.9894      2.00000
    130     -10.9817      2.00000
    131     -10.9444      2.00000
    132     -10.8843      2.00000
    133     -10.8079      2.00000
    134     -10.8058      2.00000
    135     -10.7434      2.00000
    136     -10.7249      2.00000
    137     -10.4676      2.00000
    138     -10.3610      2.00000
    139     -10.2477      2.00000
    140     -10.1612      2.00000
    141     -10.1503      2.00000
    142     -10.1462      2.00000
    143     -10.0578      2.00000
    144      -9.7476      2.00000
    145      -9.7144      2.00000
    146      -9.6429      2.00000
    147      -9.4772      2.00000
    148      -9.4662      2.00000
    149      -9.0347      2.00000
    150      -9.0334      2.00000
    151      -8.9412      2.00000
    152      -8.8723      2.00000
    153      -8.8447      2.00000
    154      -8.7996      2.00000
    155      -8.7938      2.00000
    156      -8.6775      2.00000
    157      -8.6212      2.00000
    158      -8.5818      2.00000
    159      -8.5024      2.00000
    160      -8.4586      2.00000
    161      -8.4353      2.00000
    162      -8.3002      2.00000
    163      -8.2981      2.00000
    164      -8.2737      2.00000
    165      -8.2416      2.00000
    166      -8.2366      2.00000
    167      -8.1948      2.00000
    168      -8.1710      2.00000
    169      -8.1510      2.00000
    170      -8.1304      2.00000
    171      -8.1245      2.00000
    172      -8.0656      2.00000
    173      -8.0417      2.00000
    174      -8.0252      2.00000
    175      -7.9476      2.00000
    176      -7.9241      2.00000
    177      -7.8960      2.00000
    178      -7.8830      2.00000
    179      -7.8271      2.00000
    180      -7.6806      2.00000
    181      -7.6443      2.00000
    182      -7.6112      2.00000
    183      -7.5758      2.00000
    184      -7.5251      2.00000
    185      -7.5210      2.00000
    186      -7.5038      2.00000
    187      -7.5026      2.00000
    188      -7.4788      2.00000
    189      -7.4714      2.00000
    190      -7.4420      2.00000
    191      -7.3863      2.00000
    192      -7.3741      2.00000
    193      -7.3634      2.00000
    194      -7.3299      2.00000
    195      -7.3266      2.00000
    196      -7.3042      2.00000
    197      -7.2881      2.00000
    198      -7.2808      2.00000
    199      -7.2441      2.00000
    200      -6.6829      2.00000
    201      -6.6630      2.00000
    202      -6.6426      2.00000
    203      -6.6100      2.00000
    204      -6.5718      2.00000
    205      -6.5714      2.00000
    206      -6.5478      2.00000
    207      -6.4405      2.00000
    208      -6.3796      2.00000
    209      -6.3712      2.00000
    210      -6.2815      2.00000
    211      -6.2256      2.00000
    212      -6.1810      2.00000
    213      -6.1784      2.00000
    214      -6.1094      2.00000
    215      -6.0821      2.00000
    216      -6.0440      2.00000
    217      -6.0184      2.00000
    218      -5.9684      2.00000
    219      -5.9575      2.00000
    220      -5.9455      2.00000
    221      -5.9144      2.00000
    222      -5.7587      2.00000
    223      -5.6050      2.00000
    224      -5.5690      2.00000
    225      -5.5178      2.00000
    226      -5.4296      2.00000
    227      -5.3661      2.00000
    228      -5.3609      2.00000
    229      -5.2942      2.00000
    230      -5.2442      2.00000
    231      -5.1940      2.00000
    232      -5.1436      2.00000
    233      -5.0956      2.00000
    234      -5.0422      2.00000
    235      -5.0316      2.00000
    236      -4.8734      2.00000
    237      -4.7556      2.00000
    238      -4.7516      2.00000
    239      -4.7007      2.00000
    240      -4.6448      2.00000
    241      -4.5903      2.00000
    242      -4.5786      2.00000
    243      -4.5396      2.00000
    244      -4.5338      2.00000
    245      -4.4960      2.00000
    246      -4.4709      2.00000
    247      -4.4641      2.00000
    248      -4.3843      2.00000
    249      -4.3237      2.00000
    250      -4.2785      2.00000
    251      -4.2275      2.00000
    252      -4.2084      2.00000
    253      -4.1530      2.00000
    254      -4.1422      2.00000
    255      -4.1201      2.00000
    256      -4.0976      2.00000
    257      -4.0606      2.00000
    258      -4.0431      2.00000
    259      -3.9984      2.00000
    260      -3.9721      2.00000
    261      -3.9655      2.00000
    262      -3.9096      2.00000
    263      -3.8934      2.00000
    264      -3.8201      2.00000
    265      -3.7829      2.00000
    266      -3.7385      2.00000
    267      -3.6757      2.00000
    268      -3.5390      2.00000
    269      -2.6643      2.00000
    270      -2.6330      2.00000
    271      -2.3678      2.00000
    272      -2.3677      2.00000
    273      -2.3567      2.00000
    274      -2.3549      2.00000
    275      -2.3026      1.99985
    276      -2.2741      1.99720
    277      -2.2292      1.91463
    278      -2.2162      1.82362
    279      -2.2036      1.68018
    280      -2.1899      1.45737
    281      -2.1545      0.69537
    282      -1.1714      0.00000
    283      -0.8795      0.00000
    284      -0.6171      0.00000
    285      -0.4264      0.00000
    286      -0.1302      0.00000
    287       0.4328      0.00000
    288       0.6708      0.00000
    289       0.7673      0.00000
    290       0.9421      0.00000
    291       0.9750      0.00000
    292       1.0112      0.00000
    293       1.2987      0.00000
    294       1.4694      0.00000
    295       1.5218      0.00000
    296       1.5469      0.00000
    297       1.5898      0.00000
    298       1.6697      0.00000
    299       1.7846      0.00000
    300       1.9087      0.00000
    301       1.9661      0.00000
    302       2.1348      0.00000
    303       2.1395      0.00000
    304       2.2279      0.00000
    305       2.3082      0.00000
    306       2.3824      0.00000
    307       2.4279      0.00000
    308       2.4908      0.00000
    309       2.5368      0.00000
    310       2.5621      0.00000
    311       2.6886      0.00000
    312       2.7237      0.00000
    313       2.7600      0.00000
    314       2.7639      0.00000
    315       2.8019      0.00000
    316       2.8432      0.00000
    317       2.8841      0.00000
    318       2.9201      0.00000
    319       2.9277      0.00000
    320       3.0205      0.00000
    321       3.0314      0.00000
    322       3.1019      0.00000
    323       3.1196      0.00000
    324       3.1257      0.00000
    325       3.1605      0.00000
    326       3.1639      0.00000
    327       3.1973      0.00000
    328       3.2391      0.00000
    329       3.2973      0.00000
    330       3.3243      0.00000
    331       3.3628      0.00000
    332       3.4259      0.00000
    333       3.4557      0.00000
    334       3.5253      0.00000
    335       3.5542      0.00000
    336       3.5701      0.00000
    337       3.6192      0.00000
    338       3.6648      0.00000
    339       3.6670      0.00000
    340       3.7387      0.00000
    341       3.7401      0.00000
    342       3.7855      0.00000
    343       3.8290      0.00000
    344       3.8631      0.00000
    345       3.8746      0.00000
    346       3.9223      0.00000
    347       3.9610      0.00000
    348       3.9994      0.00000
    349       4.0320      0.00000
    350       4.0362      0.00000
    351       4.0919      0.00000
    352       4.1087      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.318  -0.000  -0.001   0.003  -0.000  -0.001   0.002
 -0.318  -1.850  -0.000  -0.001   0.004  -0.000  -0.001   0.004
 -0.000  -0.000 -17.285  -0.000   0.000 -17.020  -0.000   0.000
 -0.001  -0.001  -0.000 -17.300  -0.001  -0.000 -17.034  -0.001
  0.003   0.004   0.000  -0.001 -17.304   0.000  -0.001 -17.038
 -0.000  -0.000 -17.020  -0.000   0.000 -16.751  -0.000   0.000
 -0.001  -0.001  -0.000 -17.034  -0.001  -0.000 -16.765  -0.001
  0.002   0.004   0.000  -0.001 -17.038   0.000  -0.001 -16.769
  0.000   0.000   0.003   0.000  -0.000   0.003   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 -0.003  -0.001   0.000  -0.002  -0.002   0.000  -0.001  -0.002
 -0.001  -0.000   0.000   0.003  -0.001   0.000   0.003  -0.001
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.019   0.062   0.000   0.020  -0.063   0.000   0.000   0.002   0.001   0.005
 -0.007   0.181   0.000   0.017  -0.177   0.000  -0.007   0.138   0.000   0.000  -0.009  -0.007  -0.016
  0.000   0.000   3.893   0.000   0.000  -1.766   0.000   0.000  -0.068   0.045   0.000   0.000   0.000
 -0.019   0.017   0.000   2.682  -0.215   0.000  -0.735   0.196   0.000   0.000  -0.003  -0.017  -0.037
  0.062  -0.177   0.000  -0.215   2.512   0.000   0.196  -0.603   0.000   0.000   0.028  -0.024   0.003
  0.000   0.000  -1.766   0.000   0.000   1.656   0.000   0.000   0.056  -0.038   0.000   0.000   0.000
  0.020  -0.007   0.000  -0.735   0.196   0.000   0.798  -0.177   0.000   0.000   0.006   0.010   0.032
 -0.063   0.138   0.000   0.196  -0.603   0.000  -0.177   0.703   0.000   0.000  -0.022   0.022  -0.008
  0.000   0.000  -0.068   0.000   0.000   0.056   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.045   0.000   0.000  -0.038   0.000   0.000  -0.002   0.008   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.003   0.028   0.000   0.006  -0.022   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.007   0.000  -0.017  -0.024   0.000   0.010   0.022   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.016   0.000  -0.037   0.003   0.000   0.032  -0.008   0.000   0.000   0.001   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196009
  Edisp (eV):   -8.43075

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   92329.85326 90652.26195************    -0.00000     0.00000   134.11268
  Hartree101406.90266100415.80448-89109.94005     0.00000    -0.00000   192.77340
  E(xc)   -2501.35767 -2504.79804 -2504.50528     0.00000    -0.00000     1.01071
  Local  ************************183905.30727    -0.00000     0.00000  -316.32976
  n-local  -661.41809  -676.28321  -672.53985    -0.00000    -0.00000   -10.46653
  augment   148.00039   160.91230   161.18849    -0.00000     0.00000    -1.75518
  Kinetic 10096.33657 10311.50483 10272.98299    -0.00000     0.00000     1.25663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.57379    -8.74529    -7.13405    -0.00000     0.00000     0.40191
  -------------------------------------------------------------------------------------
  Total       5.70103     4.83591    -3.86159     0.00000     0.00000     1.00386
  in kB       2.47905     2.10286    -1.67919     0.00000     0.00000     0.43652
  external pressure =        0.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.145E+03 0.513E-11 0.898E+03   -.144E+03 0.146E-11 -.898E+03   -.161E+01 0.000E+00 0.436E+00   0.168E+00 -.110E-12 -.151E+00
   -.153E+03 0.303E-11 -.638E+02   0.152E+03 0.383E-12 0.600E+02   0.834E+00 0.000E+00 0.354E+01   0.116E-01 0.518E-13 -.653E-01
   0.740E+02 -.769E+02 0.145E+03   -.740E+02 0.765E+02 -.148E+03   -.235E-01 0.416E+00 0.303E+01   0.122E-01 -.391E-01 0.486E-01
   0.740E+02 0.769E+02 0.145E+03   -.740E+02 -.765E+02 -.148E+03   -.235E-01 -.416E+00 0.303E+01   0.122E-01 0.391E-01 0.486E-01
   -.117E+03 0.374E-11 0.122E+02   0.117E+03 -.198E-12 -.142E+02   -.720E+00 0.000E+00 0.185E+01   -.649E-02 -.130E-12 -.180E-01
   0.131E+03 -.510E-12 0.936E+03   -.129E+03 0.179E-11 -.938E+03   -.189E+01 0.000E+00 0.191E+01   -.199E+00 -.306E-12 0.993E-01
   -.587E+02 -.984E+02 0.815E+03   0.597E+02 0.982E+02 -.818E+03   -.692E+00 0.117E+00 0.279E+01   -.279E+00 0.116E+00 -.706E-01
   -.587E+02 0.984E+02 0.815E+03   0.597E+02 -.982E+02 -.818E+03   -.692E+00 -.117E+00 0.279E+01   -.279E+00 -.116E+00 -.706E-01
   0.430E+01 0.645E+01 0.845E+02   -.451E+01 -.617E+01 -.863E+02   0.277E+00 -.407E+00 0.188E+01   0.745E-02 -.144E-01 -.505E-01
   0.430E+01 -.645E+01 0.845E+02   -.451E+01 0.617E+01 -.863E+02   0.277E+00 0.407E+00 0.188E+01   0.745E-02 0.144E-01 -.505E-01
   0.105E+02 0.175E+02 -.222E+03   -.107E+02 -.164E+02 0.221E+03   0.205E+00 -.847E+00 0.990E+00   -.195E-02 0.737E-02 -.895E-02
   0.105E+02 -.175E+02 -.222E+03   -.107E+02 0.164E+02 0.221E+03   0.205E+00 0.847E+00 0.990E+00   -.195E-02 -.737E-02 -.895E-02
   0.207E+02 0.531E-12 -.217E+03   -.203E+02 -.766E-14 0.218E+03   -.460E+00 0.000E+00 -.531E+00   0.104E-02 -.200E-13 -.172E-02
   0.308E+02 -.123E-12 -.282E+03   -.312E+02 0.107E-13 0.281E+03   0.385E+00 0.000E+00 0.134E+01   0.658E-02 0.624E-13 -.141E-01
   -.129E+01 -.150E+02 -.174E+03   0.142E+01 0.145E+02 0.175E+03   -.307E+00 0.490E+00 -.988E+00   0.125E-02 0.218E-02 -.542E-02
   -.129E+01 0.150E+02 -.174E+03   0.142E+01 -.145E+02 0.175E+03   -.307E+00 -.490E+00 -.988E+00   0.125E-02 -.218E-02 -.542E-02
   0.177E+02 0.180E+02 -.348E+03   -.147E+02 -.186E+02 0.340E+03   -.294E+01 0.447E+00 0.774E+01   0.408E-02 0.193E-02 -.194E-01
   0.177E+02 -.180E+02 -.348E+03   -.147E+02 0.186E+02 0.340E+03   -.294E+01 -.447E+00 0.774E+01   0.408E-02 -.193E-02 -.194E-01
   0.223E+02 -.115E+02 -.386E+03   -.195E+02 0.129E+02 0.382E+03   -.275E+01 -.142E+01 0.378E+01   0.485E-02 0.119E-01 -.364E-01
   0.223E+02 0.115E+02 -.386E+03   -.195E+02 -.129E+02 0.382E+03   -.275E+01 0.142E+01 0.378E+01   0.485E-02 -.119E-01 -.364E-01
   0.596E+01 -.178E+01 0.743E+03   -.626E+01 0.208E+01 -.747E+03   0.259E+00 -.424E+00 0.433E+01   0.355E-01 -.520E-02 -.158E+00
   0.596E+01 0.178E+01 0.743E+03   -.626E+01 -.208E+01 -.747E+03   0.259E+00 0.424E+00 0.433E+01   0.355E-01 0.520E-02 -.158E+00
   -.380E+01 0.389E+02 0.695E+03   0.304E+01 -.385E+02 -.698E+03   0.657E+00 -.433E+00 0.269E+01   -.283E-01 0.413E-01 0.160E+00
   -.380E+01 -.389E+02 0.695E+03   0.304E+01 0.385E+02 -.698E+03   0.657E+00 0.433E+00 0.269E+01   -.283E-01 -.413E-01 0.160E+00
   0.100E+03 0.175E-11 0.278E+02   -.100E+03 0.272E-12 -.281E+02   -.247E+00 0.000E+00 0.384E+00   -.166E-01 0.961E-13 -.762E-01
   -.667E+02 -.139E-11 -.699E+03   0.673E+02 0.651E-13 0.699E+03   -.437E+00 0.000E+00 -.195E+00   -.147E-01 0.714E-12 -.323E-01
   -.532E+02 -.950E+02 -.186E+03   0.535E+02 0.950E+02 0.185E+03   -.242E+00 0.150E+00 0.923E+00   -.106E-01 -.368E-02 -.126E-01
   -.532E+02 0.950E+02 -.186E+03   0.535E+02 -.950E+02 0.185E+03   -.242E+00 -.150E+00 0.923E+00   -.106E-01 0.368E-02 -.126E-01
   0.408E+02 0.100E-11 0.234E+03   -.389E+02 0.889E-14 -.238E+03   -.202E+01 0.000E+00 0.375E+01   0.279E-01 -.136E-12 0.254E-01
   0.162E+02 0.143E-11 0.635E+03   -.166E+02 -.595E-12 -.636E+03   0.491E+00 0.000E+00 0.666E+00   -.985E-02 0.110E-12 -.839E-02
   -.650E+01 -.745E+02 0.347E+03   0.598E+01 0.746E+02 -.348E+03   0.455E+00 -.101E+00 0.106E+01   0.411E-01 0.493E-01 -.311E-01
   -.650E+01 0.745E+02 0.347E+03   0.598E+01 -.746E+02 -.348E+03   0.455E+00 0.101E+00 0.106E+01   0.411E-01 -.493E-01 -.311E-01
   -.262E+02 -.209E+03 -.783E+03   0.270E+02 0.237E+03 0.813E+03   -.878E+00 -.283E+02 -.303E+02   0.375E-02 0.137E-01 -.194E-01
   -.262E+02 0.209E+03 -.783E+03   0.270E+02 -.237E+03 0.813E+03   -.878E+00 0.283E+02 -.303E+02   0.375E-02 -.137E-01 -.194E-01
   -.374E+02 0.267E+03 -.609E+03   0.388E+02 -.301E+03 0.626E+03   -.156E+01 0.342E+02 -.174E+02   -.249E-02 0.113E-01 -.247E-01
   -.374E+02 -.267E+03 -.609E+03   0.388E+02 0.301E+03 0.626E+03   -.156E+01 -.342E+02 -.174E+02   -.249E-02 -.113E-01 -.247E-01
   0.263E+03 -.191E+02 -.292E+03   -.302E+03 0.268E+02 0.280E+03   0.392E+02 -.767E+01 0.119E+02   0.440E-02 -.316E-02 -.153E-01
   0.263E+03 0.191E+02 -.292E+03   -.302E+03 -.268E+02 0.280E+03   0.392E+02 0.767E+01 0.119E+02   0.440E-02 0.316E-02 -.153E-01
   -.495E+02 -.171E+03 -.625E+03   0.625E+02 0.196E+03 0.643E+03   -.130E+02 -.248E+02 -.172E+02   0.795E-03 0.256E-02 -.121E-01
   -.495E+02 0.171E+03 -.625E+03   0.625E+02 -.196E+03 0.643E+03   -.130E+02 0.248E+02 -.172E+02   0.795E-03 -.256E-02 -.121E-01
   -.392E+02 0.190E+03 -.595E+03   0.504E+02 -.224E+03 0.607E+03   -.112E+02 0.338E+02 -.121E+02   0.192E-01 0.109E-01 -.528E-01
   -.392E+02 -.190E+03 -.595E+03   0.504E+02 0.224E+03 0.607E+03   -.112E+02 -.338E+02 -.121E+02   0.192E-01 -.109E-01 -.528E-01
   0.260E+03 0.113E+02 -.301E+03   -.300E+03 -.137E+02 0.284E+03   0.396E+02 0.229E+01 0.166E+02   -.283E-02 0.119E-01 -.422E-01
   0.260E+03 -.113E+02 -.301E+03   -.300E+03 0.137E+02 0.284E+03   0.396E+02 -.229E+01 0.166E+02   -.283E-02 -.119E-01 -.422E-01
   -.123E+03 -.179E+02 0.953E+02   0.147E+03 0.199E+02 -.144E+03   -.247E+02 -.195E+01 0.490E+02   0.238E-02 -.565E-02 -.262E-01
   -.123E+03 0.179E+02 0.953E+02   0.147E+03 -.199E+02 -.144E+03   -.247E+02 0.195E+01 0.490E+02   0.238E-02 0.565E-02 -.262E-01
   -.148E+03 -.331E+02 0.430E+02   0.175E+03 0.389E+02 -.865E+02   -.271E+02 -.573E+01 0.437E+02   0.143E-02 -.203E-02 -.246E-01
   -.148E+03 0.331E+02 0.430E+02   0.175E+03 -.389E+02 -.865E+02   -.271E+02 0.573E+01 0.437E+02   0.143E-02 0.203E-02 -.246E-01
   0.103E+03 -.215E-11 -.542E+03   -.787E+02 0.549E-13 0.559E+03   -.243E+02 0.000E+00 -.163E+02   -.190E-01 0.300E-12 -.776E-01
   0.125E+02 0.903E+02 0.172E+01   -.120E+02 -.508E+02 -.288E+01   -.443E+00 -.395E+02 0.116E+01   0.261E-01 -.175E-01 -.655E-01
   0.125E+02 -.903E+02 0.172E+01   -.120E+02 0.508E+02 -.288E+01   -.443E+00 0.395E+02 0.116E+01   0.261E-01 0.175E-01 -.655E-01
   -.973E+02 -.493E+02 -.787E+03   0.113E+03 0.360E+02 0.818E+03   -.158E+02 0.132E+02 -.310E+02   -.560E-02 0.166E-01 -.135E-01
   -.973E+02 0.493E+02 -.787E+03   0.113E+03 -.360E+02 0.818E+03   -.158E+02 -.132E+02 -.310E+02   -.560E-02 -.166E-01 -.135E-01
   -.113E+03 -.391E+01 -.676E+03   0.119E+03 0.348E+02 0.686E+03   -.591E+01 -.311E+02 -.977E+01   0.871E-03 0.906E-02 -.191E-01
   -.113E+03 0.391E+01 -.676E+03   0.119E+03 -.348E+02 0.686E+03   -.591E+01 0.311E+02 -.977E+01   0.871E-03 -.906E-02 -.191E-01
   0.431E+01 0.486E+02 0.117E+03   -.228E+02 -.356E+02 -.149E+03   0.185E+02 -.129E+02 0.321E+02   -.262E-01 -.138E-01 -.839E-01
   0.431E+01 -.486E+02 0.117E+03   -.228E+02 0.356E+02 -.149E+03   0.185E+02 0.129E+02 0.321E+02   -.262E-01 0.138E-01 -.839E-01
   -.104E+01 0.167E-11 0.556E+03   -.169E+02 0.161E-11 -.597E+03   0.181E+02 0.000E+00 0.415E+02   -.583E-01 -.857E-13 -.560E-01
   0.129E+02 -.262E+03 0.891E+03   -.173E+02 0.305E+03 -.911E+03   0.441E+01 -.432E+02 0.200E+02   -.187E-01 0.204E+00 -.270E-01
   0.129E+02 0.262E+03 0.891E+03   -.173E+02 -.305E+03 -.911E+03   0.441E+01 0.432E+02 0.200E+02   -.187E-01 -.204E+00 -.270E-01
   -.976E+01 0.318E+03 0.701E+03   0.872E+01 -.362E+03 -.698E+03   0.960E+00 0.441E+02 -.325E+01   0.458E-01 0.205E+00 -.715E-01
   -.976E+01 -.318E+03 0.701E+03   0.872E+01 0.362E+03 -.698E+03   0.960E+00 -.441E+02 -.325E+01   0.458E-01 -.205E+00 -.715E-01
   -.225E+03 -.745E+02 0.978E+03   0.264E+03 0.846E+02 -.101E+04   -.390E+02 -.101E+02 0.277E+02   -.188E+00 0.317E-01 0.467E-01
   -.225E+03 0.745E+02 0.978E+03   0.264E+03 -.846E+02 -.101E+04   -.390E+02 0.101E+02 0.277E+02   -.188E+00 -.317E-01 0.467E-01
   0.243E+03 -.637E+02 0.944E+03   -.285E+03 0.746E+02 -.970E+03   0.415E+02 -.108E+02 0.257E+02   0.212E+00 0.242E-01 0.375E-01
   0.243E+03 0.637E+02 0.944E+03   -.285E+03 -.746E+02 -.970E+03   0.415E+02 0.108E+02 0.257E+02   0.212E+00 -.242E-01 0.375E-01
   0.403E+02 0.202E+03 0.100E+04   -.491E+02 -.233E+03 -.104E+04   0.878E+01 0.308E+02 0.358E+02   -.477E-01 -.303E-01 -.680E-01
   0.403E+02 -.202E+03 0.100E+04   -.491E+02 0.233E+03 -.104E+04   0.878E+01 -.308E+02 0.358E+02   -.477E-01 0.303E-01 -.680E-01
   -.228E+03 0.111E+03 0.644E+03   0.269E+03 -.116E+03 -.642E+03   -.408E+02 0.468E+01 -.152E+01   0.222E+00 0.877E-01 0.488E-01
   -.228E+03 -.111E+03 0.644E+03   0.269E+03 0.116E+03 -.642E+03   -.408E+02 -.468E+01 -.152E+01   0.222E+00 -.877E-01 0.488E-01
   -.665E+00 -.196E+03 0.280E+03   0.260E+01 0.220E+03 -.252E+03   -.195E+01 -.245E+02 -.281E+02   0.908E-02 -.542E-01 -.226E+00
   -.665E+00 0.196E+03 0.280E+03   0.260E+01 -.220E+03 -.252E+03   -.195E+01 0.245E+02 -.281E+02   0.908E-02 0.542E-01 -.226E+00
   0.161E+03 0.111E+03 0.299E+03   -.185E+03 -.117E+03 -.268E+03   0.241E+02 0.659E+01 -.309E+02   -.122E+00 0.323E-01 0.146E+00
   0.161E+03 -.111E+03 0.299E+03   -.185E+03 0.117E+03 -.268E+03   0.241E+02 -.659E+01 -.309E+02   -.122E+00 -.323E-01 0.146E+00
   0.125E+02 0.330E-11 -.853E+03   -.415E+02 0.537E-13 0.831E+03   0.289E+02 0.000E+00 0.223E+02   0.489E-01 0.374E-12 -.880E-02
   0.444E+02 0.198E-12 -.821E+03   -.166E+02 -.776E-15 0.839E+03   -.280E+02 0.000E+00 -.181E+02   -.824E-03 0.280E-13 -.185E-02
   -.489E+02 0.184E-12 -.839E+03   0.250E+02 -.112E-13 0.812E+03   0.242E+02 0.000E+00 0.272E+02   -.624E-02 -.909E-13 0.494E-02
   -.401E+02 0.691E+02 0.335E+03   0.206E+02 -.402E+02 -.339E+03   0.196E+02 -.290E+02 0.473E+01   -.628E-01 0.707E-01 -.798E-01
   -.401E+02 -.691E+02 0.335E+03   0.206E+02 0.402E+02 -.339E+03   0.196E+02 0.290E+02 0.473E+01   -.628E-01 -.707E-01 -.798E-01
   0.112E+02 0.173E+02 -.808E+03   0.103E+02 -.339E+02 0.785E+03   -.216E+02 0.167E+02 0.231E+02   0.568E-02 0.158E-01 -.683E-02
   0.112E+02 -.173E+02 -.808E+03   0.103E+02 0.339E+02 0.785E+03   -.216E+02 -.167E+02 0.231E+02   0.568E-02 -.158E-01 -.683E-02
   0.189E+02 -.200E+02 -.827E+03   -.696E+01 0.489E+02 0.818E+03   -.118E+02 -.291E+02 0.931E+01   -.258E-01 0.572E-01 -.105E-01
   0.189E+02 0.200E+02 -.827E+03   -.696E+01 -.489E+02 0.818E+03   -.118E+02 0.291E+02 0.931E+01   -.258E-01 -.572E-01 -.105E-01
   -.733E+01 0.731E+02 0.293E+03   0.252E+01 -.529E+02 -.264E+03   0.467E+01 -.204E+02 -.287E+02   0.107E+00 0.693E-01 -.318E-01
   -.733E+01 -.731E+02 0.293E+03   0.252E+01 0.529E+02 -.264E+03   0.467E+01 0.204E+02 -.287E+02   0.107E+00 -.693E-01 -.318E-01
   0.447E+02 0.133E-11 -.299E+03   -.182E+02 -.153E-13 0.269E+03   -.266E+02 0.000E+00 0.295E+02   0.410E-02 0.102E-12 0.480E-02
   0.222E+02 0.166E-12 0.828E+01   -.217E+02 0.190E-13 -.148E+02   -.537E+00 0.000E+00 0.669E+01   -.144E-02 0.338E-13 -.110E-01
   0.802E+02 -.136E-12 -.107E+03   -.877E+02 0.112E-13 0.109E+03   0.752E+01 0.000E+00 -.217E+01   -.549E-02 0.647E-13 -.934E-02
   0.445E+02 0.492E+02 0.331E+02   -.499E+02 -.524E+02 -.358E+02   0.536E+01 0.310E+01 0.263E+01   0.577E-02 -.373E-02 -.931E-02
   0.445E+02 -.492E+02 0.331E+02   -.499E+02 0.524E+02 -.358E+02   0.536E+01 -.310E+01 0.263E+01   0.577E-02 0.373E-02 -.931E-02
   -.379E+02 0.792E+02 -.499E+02   0.428E+02 -.848E+02 0.537E+02   -.490E+01 0.553E+01 -.386E+01   0.153E-02 -.146E-02 -.107E-01
   -.379E+02 -.792E+02 -.499E+02   0.428E+02 0.848E+02 0.537E+02   -.490E+01 -.553E+01 -.386E+01   0.153E-02 0.146E-02 -.107E-01
   -.473E+02 -.305E+02 -.517E+02   0.509E+02 0.318E+02 0.468E+02   -.366E+01 -.116E+01 0.485E+01   -.826E-03 0.143E-02 -.229E-02
   -.473E+02 0.305E+02 -.517E+02   0.509E+02 -.318E+02 0.468E+02   -.366E+01 0.116E+01 0.485E+01   -.826E-03 -.143E-02 -.229E-02
   0.298E+02 -.431E+02 -.110E+03   -.363E+02 0.471E+02 0.108E+03   0.649E+01 -.394E+01 0.152E+01   -.146E-03 0.163E-02 -.185E-02
   0.298E+02 0.431E+02 -.110E+03   -.363E+02 -.471E+02 0.108E+03   0.649E+01 0.394E+01 0.152E+01   -.146E-03 -.163E-02 -.185E-02
   -.663E+02 0.462E+02 -.848E+02   0.720E+02 -.510E+02 0.837E+02   -.567E+01 0.489E+01 0.119E+01   -.317E-03 0.113E-02 -.426E-02
   -.663E+02 -.462E+02 -.848E+02   0.720E+02 0.510E+02 0.837E+02   -.567E+01 -.489E+01 0.119E+01   -.317E-03 -.113E-02 -.426E-02
   0.318E+02 0.417E+02 -.118E+03   -.384E+02 -.460E+02 0.118E+03   0.658E+01 0.432E+01 -.345E-01   0.231E-02 0.202E-02 -.421E-02
   0.318E+02 -.417E+02 -.118E+03   -.384E+02 0.460E+02 0.118E+03   0.658E+01 -.432E+01 -.345E-01   0.231E-02 -.202E-02 -.421E-02
   -.523E+01 0.757E+02 0.453E+01   0.657E+01 -.831E+02 -.337E+01   -.139E+01 0.741E+01 -.118E+01   -.374E-02 -.110E-02 -.126E-01
   -.523E+01 -.757E+02 0.453E+01   0.657E+01 0.831E+02 -.337E+01   -.139E+01 -.741E+01 -.118E+01   -.374E-02 0.110E-02 -.126E-01
   -.318E+02 -.349E+02 -.519E+02   0.352E+02 0.391E+02 0.582E+02   -.350E+01 -.413E+01 -.633E+01   -.284E-02 -.145E-02 -.853E-02
   -.318E+02 0.349E+02 -.519E+02   0.352E+02 -.391E+02 0.582E+02   -.350E+01 0.413E+01 -.633E+01   -.284E-02 0.145E-02 -.853E-02
   0.364E+02 0.108E-12 -.501E+01   -.403E+02 0.139E-12 0.122E+02   0.391E+01 0.000E+00 -.710E+01   -.743E-02 -.198E-14 -.110E-01
   -.756E+02 0.354E-12 0.664E+02   0.835E+02 0.365E-12 -.647E+02   -.792E+01 0.000E+00 -.172E+01   -.286E-02 -.209E-13 -.661E-02
   -.336E+01 -.191E-12 -.226E+03   0.351E+01 0.375E-14 0.234E+03   -.148E+00 0.000E+00 -.842E+01   0.624E-02 0.533E-13 0.335E-02
   -.742E+02 0.281E-12 -.112E+03   0.813E+02 0.147E-14 0.109E+03   -.705E+01 0.000E+00 0.267E+01   0.346E-02 0.752E-13 -.250E-02
   0.103E+02 0.248E-13 -.157E+03   -.948E+01 -.439E-14 0.165E+03   -.812E+00 0.000E+00 -.831E+01   0.254E-03 0.155E-13 -.860E-03
   0.102E+02 -.195E-12 -.221E+03   -.122E+02 -.339E-14 0.230E+03   0.204E+01 0.000E+00 -.847E+01   -.670E-04 -.320E-13 0.133E-03
   0.965E+02 0.170E-12 -.111E+03   -.105E+03 -.190E-14 0.110E+03   0.810E+01 0.000E+00 0.178E+01   0.392E-03 0.554E-14 -.237E-03
   -.961E+02 0.113E-12 -.131E+03   0.104E+03 -.314E-14 0.130E+03   -.836E+01 0.000E+00 0.111E+01   -.404E-03 -.174E-13 -.125E-03
   -.711E+02 0.243E+02 -.586E+01   0.783E+02 -.254E+02 0.105E+02   -.700E+01 0.984E+00 -.475E+01   -.922E-02 0.665E-02 -.528E-02
   -.711E+02 -.243E+02 -.586E+01   0.783E+02 0.254E+02 0.105E+02   -.700E+01 -.984E+00 -.475E+01   -.922E-02 -.665E-02 -.528E-02
   0.337E+01 0.737E+02 0.117E+03   -.459E+01 -.803E+02 -.121E+03   0.137E+01 0.647E+01 0.431E+01   -.988E-02 0.153E-01 -.778E-02
   0.337E+01 -.737E+02 0.117E+03   -.459E+01 0.803E+02 -.121E+03   0.137E+01 -.647E+01 0.431E+01   -.988E-02 -.153E-01 -.778E-02
   0.588E+02 0.261E+02 -.198E+03   -.644E+02 -.292E+02 0.204E+03   0.560E+01 0.307E+01 -.554E+01   0.288E-03 0.222E-02 0.311E-03
   0.588E+02 -.261E+02 -.198E+03   -.644E+02 0.292E+02 0.204E+03   0.560E+01 -.307E+01 -.554E+01   0.288E-03 -.222E-02 0.311E-03
   0.130E+01 -.558E+02 -.151E+03   0.164E+00 0.632E+02 0.153E+03   -.125E+01 -.728E+01 -.135E+01   0.555E-03 0.133E-02 -.363E-03
   0.130E+01 0.558E+02 -.151E+03   0.164E+00 -.632E+02 0.153E+03   -.125E+01 0.728E+01 -.135E+01   0.555E-03 -.133E-02 -.363E-03
   0.750E+02 0.247E+02 -.168E+03   -.822E+02 -.271E+02 0.171E+03   0.726E+01 0.233E+01 -.302E+01   -.626E-02 0.452E-02 0.105E-02
   0.750E+02 -.247E+02 -.168E+03   -.822E+02 0.271E+02 0.171E+03   0.726E+01 -.233E+01 -.302E+01   -.626E-02 -.452E-02 0.105E-02
   -.434E+02 0.567E+02 -.156E+03   0.476E+02 -.618E+02 0.158E+03   -.444E+01 0.511E+01 -.130E+01   -.224E-02 0.724E-02 0.707E-03
   -.434E+02 -.567E+02 -.156E+03   0.476E+02 0.618E+02 0.158E+03   -.444E+01 -.511E+01 -.130E+01   -.224E-02 -.724E-02 0.707E-03
   -.336E+02 0.846E+02 0.852E+02   0.376E+02 -.916E+02 -.869E+02   -.392E+01 0.688E+01 0.179E+01   0.131E-01 0.118E-01 -.401E-02
   -.336E+02 -.846E+02 0.852E+02   0.376E+02 0.916E+02 -.869E+02   -.392E+01 -.688E+01 0.179E+01   0.131E-01 -.118E-01 -.401E-02
   0.185E+02 0.973E+01 0.110E+03   -.220E+02 -.920E+01 -.115E+03   0.348E+01 -.607E+00 0.460E+01   0.375E-01 0.154E-01 0.108E-01
   0.185E+02 -.973E+01 0.110E+03   -.220E+02 0.920E+01 -.115E+03   0.348E+01 0.607E+00 0.460E+01   0.375E-01 -.154E-01 0.108E-01
   0.195E+02 -.956E-13 -.230E+02   -.216E+02 0.139E-14 0.268E+02   0.211E+01 0.000E+00 -.380E+01   0.188E-02 -.133E-13 0.760E-03
   0.753E+02 0.469E-13 -.333E+02   -.829E+02 -.622E-14 0.315E+02   0.770E+01 0.000E+00 0.176E+01   -.878E-03 0.169E-14 -.249E-03
 -----------------------------------------------------------------------------------------------
   0.452E+02 0.900E-10 -.295E+03   -.853E-12 0.192E-12 0.275E-11   -.450E+02 0.000E+00 0.298E+03   -.128E+00 0.820E-12 -.218E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.35814      8.02780      1.14917        -0.026867      0.000000      0.043060
      4.94519      8.02780      5.64229         0.018246      0.000000     -0.103090
      5.33413     12.94305      4.22294        -0.013732      0.015322      0.045004
      5.33413      3.11255      4.22294        -0.013732     -0.015322      0.045004
      0.61565      0.00000      5.38862        -0.059458      0.000000     -0.096090
      3.18536      0.00000      0.99019        -0.027058      0.000000     -0.135056
      2.69678      5.37557      1.66070        -0.011046     -0.006294      0.013394
      2.69678     10.68003      1.66070        -0.011046      0.006294      0.013394
      9.15026     11.77352      3.07760         0.081459     -0.097067      0.154106
      9.15026      4.28208      3.07760         0.081459      0.097067      0.154106
      1.06056     11.72251      8.64390         0.049957      0.131793     -0.041198
      1.06056      4.33309      8.64390         0.049957     -0.131793     -0.041198
      8.05774      0.00000      9.00930        -0.038700      0.000000     -0.210931
      3.13090      8.02780      9.21167        -0.007722      0.000000     -0.138314
      5.92012     12.32153      8.26246        -0.147133      0.086555     -0.033507
      5.92012      3.73407      8.26246        -0.147133     -0.086555     -0.033507
      8.49183     13.38620      7.17094         0.049363     -0.144103     -0.157289
      8.49183      2.66940      7.17094         0.049363      0.144103     -0.157289
      3.64371     10.83337      7.50617         0.025408     -0.001665     -0.032290
      3.64371      5.22223      7.50617         0.025408      0.001665     -0.032290
      9.19606      5.26913      0.57869        -0.028177     -0.131680      0.049221
      9.19606     10.78647      0.57869        -0.028177      0.131680      0.049221
      4.80878      2.96471      0.80763        -0.117088     -0.043288     -0.068330
      4.80878     13.09089      0.80763        -0.117088      0.043288     -0.068330
      1.87334      8.02780      5.20434        -0.072108      0.000000      0.077422
      8.00895      8.02780      8.97298         0.118047      0.000000      0.071071
      2.87677     14.09085      6.35046         0.045046      0.000048      0.002380
      2.87677      1.96475      6.35046         0.045046     -0.000048      0.002380
      6.74299      0.00000      4.47235        -0.050887      0.000000      0.101918
      0.27207      0.00000      2.44207         0.004779      0.000000     -0.093456
      5.64247      6.15786      3.40231        -0.028038     -0.026139      0.006191
      5.64247      9.89774      3.40231        -0.028038      0.026139      0.006191
      3.99894     11.87398      8.54962        -0.077001     -0.076425      0.107302
      3.99894      4.18162      8.54962        -0.077001      0.076425      0.107302
      8.88068     12.14679      7.95143        -0.175174      0.064697      0.056829
      8.88068      3.90881      7.95143        -0.175174     -0.064697      0.056829
      6.99609     13.39590      7.08515         0.006918     -0.013214     -0.063054
      6.99609      2.65970      7.08515         0.006918      0.013214     -0.063054
      8.86156     14.57259      8.06859        -0.017692      0.006432      0.078546
      8.86156      1.48301      8.06859        -0.017692     -0.006432      0.078546
      3.95778      9.49030      8.11548         0.048800     -0.017161     -0.025659
      3.95778      6.56530      8.11548         0.048800      0.017161     -0.025659
      2.17446     10.91555      7.26583         0.039196     -0.076796      0.032591
      2.17446      5.14005      7.26583         0.039196      0.076796      0.032591
      9.16046     13.48714      5.90805        -0.073821      0.083359      0.122546
      9.16046      2.56846      5.90805        -0.073821     -0.083359      0.122546
      4.46320     11.02655      6.32034         0.016697      0.008074      0.055470
      4.46320      5.02905      6.32034         0.016697     -0.008074      0.055470
      1.41702      8.02780      8.13145        -0.083620      0.000000      0.029010
      7.97828     11.03066      4.77351         0.028157      0.012380     -0.033705
      7.97828      5.02494      4.77351         0.028157     -0.012380     -0.033705
      1.65812     13.62115      8.98778         0.061232     -0.056400      0.002304
      1.65812      2.43445      8.98778         0.061232      0.056400      0.002304
      6.43554     10.53328      8.89579        -0.041988     -0.138953      0.025782
      6.43554      5.52232      8.89579        -0.041988      0.138953      0.025782
      1.16615     10.86651      4.39634         0.071401      0.014420      0.046306
      1.16615      5.18909      4.39634         0.071401     -0.014420      0.046306
      3.20542      8.02780      2.22344         0.063727      0.000000      0.022095
      4.58358      4.32821      0.28140         0.059867     -0.128958      0.023400
      4.58358     11.72739      0.28140         0.059867      0.128958      0.023400
      9.18186      3.80883      0.97963        -0.035106      0.373641     -0.129566
      9.18186     12.24677      0.97963        -0.035106     -0.373641     -0.129566
      0.82113      5.57805     -0.17342        -0.198938      0.017296     -0.009377
      0.82113     10.47755     -0.17342        -0.198938     -0.017296     -0.009377
      7.97356      5.67355     -0.12120         0.161768      0.067022      0.033242
      7.97356     10.38205     -0.12120         0.161768     -0.067022      0.033242
      4.47322      1.95188     -0.21194        -0.013406      0.026541      0.047393
      4.47322     14.10372     -0.21194        -0.013406     -0.026541      0.047393
      6.24327      2.81978      1.19225         0.009622     -0.050036      0.019876
      6.24327     13.23582      1.19225         0.009622      0.050036      0.019876
      9.25303      5.97918      1.97114         0.023728     -0.106354     -0.017886
      9.25303     10.07642      1.97114         0.023728      0.106354     -0.017886
      3.94990      2.73391      2.04463        -0.025087      0.005460      0.018819
      3.94990     13.32169      2.04463        -0.025087     -0.005460      0.018819
      5.04620      8.02780     10.21169         0.014340      0.000000      0.078457
      6.51671      0.00000     10.16137        -0.151172      0.000000     -0.271766
     -0.21280      0.00000     10.51777         0.342764      0.000000     -0.069943
      1.06668      2.91097      3.09838        -0.033999     -0.031192      0.055297
      1.06668     13.14463      3.09838        -0.033999      0.031192      0.055297
      6.02375     13.30677     10.03922        -0.036263      0.112803      0.031166
      6.02375      2.74883     10.03922        -0.036263     -0.112803      0.031166
      0.89286     10.64596     10.33073         0.109812     -0.109243      0.016275
      0.89286      5.40964     10.33073         0.109812      0.109243      0.016275
      7.79743      2.75312      3.13191         0.032138     -0.138788     -0.064244
      7.79743     13.30248      3.13191         0.032138      0.138788     -0.064244
      5.21276      0.00000      6.99189        -0.025911      0.000000      0.071175
      1.48132      8.02780      7.11640         0.011002      0.000000      0.145236
      0.46559      8.02780      8.39162         0.081861      0.000000     -0.011801
      7.17827     10.54121      4.38401         0.010954     -0.075906     -0.111027
      7.17827      5.51439      4.38401         0.010954      0.075906     -0.111027
      8.53172     10.36720      5.21843         0.040329     -0.046567     -0.103771
      8.53172      5.68840      5.21843         0.040329      0.046567     -0.103771
      2.24223     13.81753      8.15593        -0.019572      0.056371     -0.030706
      2.24223      2.23807      8.15593        -0.019572     -0.056371     -0.030706
      0.82939     14.12134      8.77935        -0.029103      0.126633     -0.059011
      0.82939      1.93426      8.77935        -0.029103     -0.126633     -0.059011
      7.16783      9.87978      8.73708         0.026675      0.082150      0.048309
      7.16783      6.17582      8.73708         0.026675     -0.082150      0.048309
      5.61469      9.98014      8.89143         0.013626     -0.023105     -0.004414
      5.61469      6.07546      8.89143         0.013626      0.023105     -0.004414
      1.35621      9.90893      4.57328        -0.067620      0.029289     -0.065066
      1.35621      6.14667      4.57328        -0.067620     -0.029289     -0.065066
      1.58028     11.33676      5.14355        -0.061870      0.032176     -0.021930
      1.58028      4.71884      5.14355        -0.061870     -0.032176     -0.021930
      2.75891      8.02780      3.09338        -0.049251      0.000000      0.035103
      4.15906      8.02780      2.45742        -0.088865      0.000000      0.000676
      5.08697      8.02780     11.18280        -0.008326      0.000000      0.090242
      5.98369      8.02780      9.87372         0.017733      0.000000      0.070050
      5.29247      0.00000      7.95385         0.039266      0.000000      0.156942
     -0.41608      0.00000     11.46174        -0.064282      0.000000      0.284620
      5.57720      0.00000      9.93537        -0.240199      0.000000     -0.008396
      0.75641      0.00000     10.41147        -0.078627      0.000000      0.043376
      1.85984      2.78143      3.63922         0.123860     -0.076535     -0.072492
      1.85984     13.27417      3.63922         0.123860      0.076535     -0.072492
      0.91303      2.08656      2.57583         0.102642     -0.094440      0.053177
      0.91303     13.96904      2.57583         0.102642      0.094440      0.053177
      5.37570     12.97343     10.68232        -0.015138     -0.005885      0.055779
      5.37570      3.08217     10.68232        -0.015138      0.005885      0.055779
      6.16783     14.27608     10.22596         0.239304      0.064039     -0.023037
      6.16783      1.77952     10.22596         0.239304     -0.064039     -0.023037
      0.02834     10.35743     10.68855         0.044456     -0.066919     -0.063884
      0.02834      5.69817     10.68855         0.044456      0.066919     -0.063884
      1.53465      9.88188     10.51442        -0.163794      0.044785     -0.034048
      1.53465      6.17372     10.51442        -0.163794     -0.044785     -0.034048
      8.27233      1.92510      2.90866        -0.001796     -0.052023      0.113570
      8.27233     14.13050      2.90866        -0.001796      0.052023      0.113570
      7.16388      2.84725      2.31372        -0.001157     -0.035821     -0.105720
      7.16388     13.20835      2.31372        -0.001157      0.035821     -0.105720
      6.09608      0.00000      5.63105         0.073559      0.000000      0.023519
      4.24088      0.00000      6.80038         0.110374      0.000000     -0.091249
 -----------------------------------------------------------------------------------
    total drift:                                0.013549      0.000000      0.037788


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.4892140911 eV

  energy  without entropy=     -665.4144284053  energy(sigma->0) =     -665.45182125
 
 d Force = 0.7292596E-01[ 0.355E-01, 0.110E+00]  d Energy = 0.7418677E-01-0.126E-02
 d Force = 0.1512598E+03[ 0.151E+03, 0.151E+03]  d Ewald  = 0.1512605E+03-0.684E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.074187  1 .order   -0.072926   -0.110374   -0.035477
  (g-gl).g = 0.173E+00      g.g   = 0.234E+00  gl.gl    = 0.384E+00
 g(Force)  = 0.234E+00   g(Stress)= 0.000E+00 ortho     = 0.462E-01
 gamma     =   0.45140
 trial     =   0.43246
 opt step  =   0.63731  (harmonic =   0.63731) maximal distance =0.02531923
 next E    =  -665.496356   (d E  =  -0.08133)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4518579E-02  (-0.4905280E+00)
 number of electron     559.9999891 magnetization 
 augmentation part       34.5562769 magnetization 

  free energy =  -0.657062776840E+03  energy without entropy=  -0.656986842128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2068133E+00  (-0.2496688E+00)
 number of electron     559.9999887 magnetization 
 augmentation part       34.6039273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2242
  0.2242

  free energy =  -0.657269590112E+03  energy without entropy=  -0.657206739830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1715006E+00  (-0.5250777E-01)
 number of electron     559.9999890 magnetization 
 augmentation part       34.7096165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2197
  0.2197  0.2197

  free energy =  -0.657098089464E+03  energy without entropy=  -0.657046493737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1925411E-01  (-0.3070534E-01)
 number of electron     559.9999890 magnetization 
 augmentation part       34.5021048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3923
  0.8577  0.2181  0.1010

  free energy =  -0.657078835351E+03  energy without entropy=  -0.656998293588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.5716975E-02  (-0.5956013E-02)
 number of electron     559.9999891 magnetization 
 augmentation part       34.5808306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4468
  1.0770  0.3065  0.3065  0.0971

  free energy =  -0.657073118377E+03  energy without entropy=  -0.657000305557E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2679855E-03  (-0.5390024E-02)
 number of electron     559.9999889 magnetization 
 augmentation part       34.5969675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  1.5130  1.0191  0.2606  0.2606  0.0971

  free energy =  -0.657072850391E+03  energy without entropy=  -0.657003111756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3441270E-02  (-0.7136461E-02)
 number of electron     559.9999891 magnetization 
 augmentation part       34.5376017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6338
  1.7493  1.0191  0.4727  0.0971  0.2323  0.2323

  free energy =  -0.657076291661E+03  energy without entropy=  -0.656999738054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.5256752E-02  (-0.4524532E-02)
 number of electron     559.9999890 magnetization 
 augmentation part       34.5791389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7142
  2.2695  0.9901  0.6893  0.4926  0.0971  0.2305  0.2305

  free energy =  -0.657071034909E+03  energy without entropy=  -0.656997289673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1695694E-03  (-0.4428341E-03)
 number of electron     559.9999890 magnetization 
 augmentation part       34.5791389 magnetization 

  free energy =  -0.657071204478E+03  energy without entropy=  -0.656996699789E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4366       2 -39.2714       3 -38.5421       4 -38.5421       5 -39.0724
       6 -37.6521       7 -37.2567       8 -37.2567       9 -41.9861      10 -41.9861
      11 -44.9033      12 -44.9033      13 -45.1028      14 -44.4193      15 -44.9305
      16 -44.9305      17-100.0980      18-100.0980      19-100.0522      20-100.0522
      21 -96.2609      22 -96.2609      23 -96.2299      24 -96.2299      25 -97.5405
      26 -98.6720      27 -97.1193      28 -97.1193      29 -98.3845      30 -96.2261
      31 -96.0582      32 -96.0582      33 -79.7067      34 -79.7067      35 -79.8454
      36 -79.8454      37 -79.8933      38 -79.8933      39 -80.1114      40 -80.1114
      41 -79.7996      42 -79.7996      43 -79.8755      44 -79.8755      45 -79.1181
      46 -79.1181      47 -79.2997      48 -79.2997      49 -79.7102      50 -78.4988
      51 -78.4988      52 -80.1255      53 -80.1255      54 -80.5906      55 -80.5906
      56 -78.6864      57 -78.6864      58 -77.5564      59 -75.9664      60 -75.9664
      61 -76.0802      62 -76.0802      63 -75.9634      64 -75.9634      65 -75.9441
      66 -75.9441      67 -75.8895      68 -75.8895      69 -76.2395      70 -76.2395
      71 -76.0987      72 -76.0987      73 -75.9759      74 -75.9759      75 -80.8409
      76 -79.7302      77 -82.1948      78 -78.4796      79 -78.4796      80 -81.3334
      81 -81.3334      82 -81.3492      83 -81.3492      84 -77.5839      85 -77.5839
      86 -79.5879      87 -42.4896      88 -43.2847      89 -41.2914      90 -41.2914
      91 -42.6682      92 -42.6682      93 -42.5943      94 -42.5943      95 -43.8267
      96 -43.8267      97 -43.7930      98 -43.7930      99 -44.0395     100 -44.0395
     101 -42.0214     102 -42.0214     103 -42.6242     104 -42.6242     105 -41.5910
     106 -41.2980     107 -44.6777     108 -44.1125     109 -44.1099     110 -46.0300
     111 -44.6231     112 -45.8129     113 -42.5229     114 -42.5229     115 -41.7316
     116 -41.7316     117 -45.2449     118 -45.2449     119 -44.4122     120 -44.4122
     121 -44.9964     122 -44.9964     123 -44.0433     124 -44.0433     125 -41.5148
     126 -41.5148     127 -40.1299     128 -40.1299     129 -41.6328     130 -42.7392
 
 
 
 E-fermi :  -2.1684     XC(G=0):  -4.2120     alpha+bet : -3.1975

 Fermi energy:        -2.1684299568

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9965      2.00000
      2     -31.7977      2.00000
      3     -31.2671      2.00000
      4     -31.2671      2.00000
      5     -30.3702      2.00000
      6     -30.1460      2.00000
      7     -29.9986      2.00000
      8     -29.9978      2.00000
      9     -28.5194      2.00000
     10     -28.5139      2.00000
     11     -28.4861      2.00000
     12     -28.4795      2.00000
     13     -26.8316      2.00000
     14     -25.9611      2.00000
     15     -25.9323      2.00000
     16     -25.7762      2.00000
     17     -25.7749      2.00000
     18     -25.4689      2.00000
     19     -25.2325      2.00000
     20     -25.1911      2.00000
     21     -24.8118      2.00000
     22     -24.8044      2.00000
     23     -24.6722      2.00000
     24     -24.6699      2.00000
     25     -24.6301      2.00000
     26     -24.6282      2.00000
     27     -24.5026      2.00000
     28     -24.4972      2.00000
     29     -24.4123      2.00000
     30     -24.4058      2.00000
     31     -24.3259      2.00000
     32     -24.2939      2.00000
     33     -24.2788      2.00000
     34     -24.2765      2.00000
     35     -24.2272      2.00000
     36     -24.2263      2.00000
     37     -24.2028      2.00000
     38     -24.1553      2.00000
     39     -24.1467      2.00000
     40     -24.1461      2.00000
     41     -23.7614      2.00000
     42     -23.4141      2.00000
     43     -23.4098      2.00000
     44     -23.1281      2.00000
     45     -23.1265      2.00000
     46     -23.0743      2.00000
     47     -23.0724      2.00000
     48     -22.3076      2.00000
     49     -22.2891      2.00000
     50     -22.2876      2.00000
     51     -20.6657      2.00000
     52     -20.6633      2.00000
     53     -20.6092      2.00000
     54     -20.6080      2.00000
     55     -20.5739      2.00000
     56     -20.5727      2.00000
     57     -20.4508      2.00000
     58     -20.4465      2.00000
     59     -20.3303      2.00000
     60     -20.3281      2.00000
     61     -20.1139      2.00000
     62     -20.1120      2.00000
     63     -18.5015      2.00000
     64     -18.2624      2.00000
     65     -17.2208      2.00000
     66     -16.7524      2.00000
     67     -16.6849      2.00000
     68     -15.9192      2.00000
     69     -15.9071      2.00000
     70     -15.8182      2.00000
     71     -15.5463      2.00000
     72     -15.3298      2.00000
     73     -15.3225      2.00000
     74     -15.3065      2.00000
     75     -15.2960      2.00000
     76     -15.1496      2.00000
     77     -14.8283      2.00000
     78     -14.8038      2.00000
     79     -14.8009      2.00000
     80     -14.7642      2.00000
     81     -14.7631      2.00000
     82     -14.7464      2.00000
     83     -14.7383      2.00000
     84     -14.5254      2.00000
     85     -14.3809      2.00000
     86     -14.3249      2.00000
     87     -14.1681      2.00000
     88     -13.9450      2.00000
     89     -13.9213      2.00000
     90     -13.8427      2.00000
     91     -13.8211      2.00000
     92     -13.7605      2.00000
     93     -13.6849      2.00000
     94     -13.6526      2.00000
     95     -13.5810      2.00000
     96     -13.5634      2.00000
     97     -13.5622      2.00000
     98     -13.5445      2.00000
     99     -13.5361      2.00000
    100     -13.5334      2.00000
    101     -13.5179      2.00000
    102     -13.4917      2.00000
    103     -13.4813      2.00000
    104     -13.3934      2.00000
    105     -13.0986      2.00000
    106     -12.9760      2.00000
    107     -12.5502      2.00000
    108     -12.4383      2.00000
    109     -12.3937      2.00000
    110     -12.2448      2.00000
    111     -12.2114      2.00000
    112     -12.1193      2.00000
    113     -12.1034      2.00000
    114     -11.9972      2.00000
    115     -11.9882      2.00000
    116     -11.7981      2.00000
    117     -11.7510      2.00000
    118     -11.7319      2.00000
    119     -11.7127      2.00000
    120     -11.4385      2.00000
    121     -11.3190      2.00000
    122     -11.1391      2.00000
    123     -11.1261      2.00000
    124     -11.1028      2.00000
    125     -11.1024      2.00000
    126     -11.0260      2.00000
    127     -11.0200      2.00000
    128     -11.0086      2.00000
    129     -11.0034      2.00000
    130     -10.9705      2.00000
    131     -10.9372      2.00000
    132     -10.9249      2.00000
    133     -10.7904      2.00000
    134     -10.7819      2.00000
    135     -10.7095      2.00000
    136     -10.7026      2.00000
    137     -10.4557      2.00000
    138     -10.3420      2.00000
    139     -10.2393      2.00000
    140     -10.1554      2.00000
    141     -10.1427      2.00000
    142     -10.1391      2.00000
    143     -10.0439      2.00000
    144      -9.7578      2.00000
    145      -9.7221      2.00000
    146      -9.6797      2.00000
    147      -9.4839      2.00000
    148      -9.4803      2.00000
    149      -9.1329      2.00000
    150      -9.1301      2.00000
    151      -8.9338      2.00000
    152      -8.8657      2.00000
    153      -8.7984      2.00000
    154      -8.7648      2.00000
    155      -8.7247      2.00000
    156      -8.6746      2.00000
    157      -8.5896      2.00000
    158      -8.5733      2.00000
    159      -8.4599      2.00000
    160      -8.4534      2.00000
    161      -8.4281      2.00000
    162      -8.3251      2.00000
    163      -8.3146      2.00000
    164      -8.3091      2.00000
    165      -8.2835      2.00000
    166      -8.2832      2.00000
    167      -8.2208      2.00000
    168      -8.1425      2.00000
    169      -8.1388      2.00000
    170      -8.1021      2.00000
    171      -8.0920      2.00000
    172      -8.0475      2.00000
    173      -8.0163      2.00000
    174      -8.0094      2.00000
    175      -7.9712      2.00000
    176      -7.9484      2.00000
    177      -7.8998      2.00000
    178      -7.8777      2.00000
    179      -7.8446      2.00000
    180      -7.6743      2.00000
    181      -7.6201      2.00000
    182      -7.6183      2.00000
    183      -7.5866      2.00000
    184      -7.5547      2.00000
    185      -7.5479      2.00000
    186      -7.5242      2.00000
    187      -7.5004      2.00000
    188      -7.4706      2.00000
    189      -7.4497      2.00000
    190      -7.4283      2.00000
    191      -7.3798      2.00000
    192      -7.3785      2.00000
    193      -7.3690      2.00000
    194      -7.3365      2.00000
    195      -7.3358      2.00000
    196      -7.3021      2.00000
    197      -7.2756      2.00000
    198      -7.2704      2.00000
    199      -7.2404      2.00000
    200      -6.6824      2.00000
    201      -6.6608      2.00000
    202      -6.6327      2.00000
    203      -6.6202      2.00000
    204      -6.5602      2.00000
    205      -6.5535      2.00000
    206      -6.4963      2.00000
    207      -6.4448      2.00000
    208      -6.4000      2.00000
    209      -6.3345      2.00000
    210      -6.2895      2.00000
    211      -6.2172      2.00000
    212      -6.1766      2.00000
    213      -6.1625      2.00000
    214      -6.0978      2.00000
    215      -6.0618      2.00000
    216      -6.0375      2.00000
    217      -6.0235      2.00000
    218      -5.9801      2.00000
    219      -5.9746      2.00000
    220      -5.9388      2.00000
    221      -5.9170      2.00000
    222      -5.7611      2.00000
    223      -5.6216      2.00000
    224      -5.5489      2.00000
    225      -5.5217      2.00000
    226      -5.4569      2.00000
    227      -5.3836      2.00000
    228      -5.3550      2.00000
    229      -5.2776      2.00000
    230      -5.2257      2.00000
    231      -5.1861      2.00000
    232      -5.1458      2.00000
    233      -5.1001      2.00000
    234      -5.0460      2.00000
    235      -5.0379      2.00000
    236      -4.8434      2.00000
    237      -4.7530      2.00000
    238      -4.7408      2.00000
    239      -4.6847      2.00000
    240      -4.6564      2.00000
    241      -4.6052      2.00000
    242      -4.5543      2.00000
    243      -4.5119      2.00000
    244      -4.5001      2.00000
    245      -4.4987      2.00000
    246      -4.4756      2.00000
    247      -4.4327      2.00000
    248      -4.3779      2.00000
    249      -4.3199      2.00000
    250      -4.2869      2.00000
    251      -4.2508      2.00000
    252      -4.2053      2.00000
    253      -4.1453      2.00000
    254      -4.1445      2.00000
    255      -4.1173      2.00000
    256      -4.0880      2.00000
    257      -4.0469      2.00000
    258      -4.0378      2.00000
    259      -4.0083      2.00000
    260      -4.0001      2.00000
    261      -3.9323      2.00000
    262      -3.9035      2.00000
    263      -3.8707      2.00000
    264      -3.8273      2.00000
    265      -3.7768      2.00000
    266      -3.7377      2.00000
    267      -3.6721      2.00000
    268      -3.5393      2.00000
    269      -2.6483      2.00000
    270      -2.6159      2.00000
    271      -2.4001      2.00000
    272      -2.3959      2.00000
    273      -2.3590      2.00000
    274      -2.3550      2.00000
    275      -2.2953      1.99967
    276      -2.2708      1.99621
    277      -2.2498      1.97860
    278      -2.2405      1.95852
    279      -2.2278      1.90696
    280      -2.1887      1.43329
    281      -2.1754      1.15698
    282      -1.4452      0.00000
    283      -0.7740      0.00000
    284      -0.3569      0.00000
    285      -0.0867      0.00000
    286       0.1677      0.00000
    287       0.2061      0.00000
    288       0.3941      0.00000
    289       0.6728      0.00000
    290       0.7429      0.00000
    291       0.9573      0.00000
    292       1.0130      0.00000
    293       1.0206      0.00000
    294       1.4661      0.00000
    295       1.5283      0.00000
    296       1.6007      0.00000
    297       1.8553      0.00000
    298       1.8895      0.00000
    299       1.8996      0.00000
    300       1.9786      0.00000
    301       1.9989      0.00000
    302       2.0319      0.00000
    303       2.0772      0.00000
    304       2.1004      0.00000
    305       2.2228      0.00000
    306       2.3270      0.00000
    307       2.3931      0.00000
    308       2.4146      0.00000
    309       2.4385      0.00000
    310       2.4632      0.00000
    311       2.5636      0.00000
    312       2.5700      0.00000
    313       2.7151      0.00000
    314       2.7269      0.00000
    315       2.8098      0.00000
    316       2.8488      0.00000
    317       2.9400      0.00000
    318       2.9547      0.00000
    319       2.9631      0.00000
    320       2.9681      0.00000
    321       3.0284      0.00000
    322       3.0676      0.00000
    323       3.1396      0.00000
    324       3.1761      0.00000
    325       3.1991      0.00000
    326       3.2257      0.00000
    327       3.2679      0.00000
    328       3.3134      0.00000
    329       3.3196      0.00000
    330       3.3588      0.00000
    331       3.3950      0.00000
    332       3.4419      0.00000
    333       3.4577      0.00000
    334       3.5036      0.00000
    335       3.5916      0.00000
    336       3.6326      0.00000
    337       3.6451      0.00000
    338       3.6903      0.00000
    339       3.7136      0.00000
    340       3.7265      0.00000
    341       3.8044      0.00000
    342       3.8447      0.00000
    343       3.8522      0.00000
    344       3.9165      0.00000
    345       3.9325      0.00000
    346       3.9372      0.00000
    347       3.9707      0.00000
    348       4.0231      0.00000
    349       4.0726      0.00000
    350       4.0805      0.00000
    351       4.0913      0.00000
    352       4.2122      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9965      2.00000
      2     -31.7977      2.00000
      3     -31.2671      2.00000
      4     -31.2671      2.00000
      5     -30.3702      2.00000
      6     -30.1460      2.00000
      7     -29.9986      2.00000
      8     -29.9978      2.00000
      9     -28.5181      2.00000
     10     -28.5127      2.00000
     11     -28.4874      2.00000
     12     -28.4808      2.00000
     13     -26.8316      2.00000
     14     -25.9611      2.00000
     15     -25.9323      2.00000
     16     -25.7763      2.00000
     17     -25.7749      2.00000
     18     -25.4689      2.00000
     19     -25.2326      2.00000
     20     -25.1911      2.00000
     21     -24.8124      2.00000
     22     -24.8048      2.00000
     23     -24.6728      2.00000
     24     -24.6706      2.00000
     25     -24.6293      2.00000
     26     -24.6274      2.00000
     27     -24.5018      2.00000
     28     -24.4965      2.00000
     29     -24.4090      2.00000
     30     -24.4044      2.00000
     31     -24.3261      2.00000
     32     -24.2978      2.00000
     33     -24.2776      2.00000
     34     -24.2768      2.00000
     35     -24.2259      2.00000
     36     -24.2245      2.00000
     37     -24.2064      2.00000
     38     -24.1572      2.00000
     39     -24.1473      2.00000
     40     -24.1451      2.00000
     41     -23.7614      2.00000
     42     -23.4141      2.00000
     43     -23.4099      2.00000
     44     -23.1282      2.00000
     45     -23.1266      2.00000
     46     -23.0747      2.00000
     47     -23.0728      2.00000
     48     -22.3075      2.00000
     49     -22.2883      2.00000
     50     -22.2867      2.00000
     51     -20.6659      2.00000
     52     -20.6634      2.00000
     53     -20.6094      2.00000
     54     -20.6082      2.00000
     55     -20.5738      2.00000
     56     -20.5726      2.00000
     57     -20.4510      2.00000
     58     -20.4467      2.00000
     59     -20.3304      2.00000
     60     -20.3282      2.00000
     61     -20.1139      2.00000
     62     -20.1120      2.00000
     63     -18.5015      2.00000
     64     -18.2624      2.00000
     65     -17.2209      2.00000
     66     -16.7525      2.00000
     67     -16.6847      2.00000
     68     -15.9190      2.00000
     69     -15.9069      2.00000
     70     -15.8181      2.00000
     71     -15.5461      2.00000
     72     -15.3293      2.00000
     73     -15.3226      2.00000
     74     -15.3065      2.00000
     75     -15.2970      2.00000
     76     -15.1505      2.00000
     77     -14.8247      2.00000
     78     -14.8035      2.00000
     79     -14.8026      2.00000
     80     -14.7640      2.00000
     81     -14.7618      2.00000
     82     -14.7463      2.00000
     83     -14.7389      2.00000
     84     -14.5229      2.00000
     85     -14.3763      2.00000
     86     -14.3298      2.00000
     87     -14.1698      2.00000
     88     -13.9450      2.00000
     89     -13.9270      2.00000
     90     -13.8431      2.00000
     91     -13.8211      2.00000
     92     -13.7611      2.00000
     93     -13.6850      2.00000
     94     -13.6538      2.00000
     95     -13.5786      2.00000
     96     -13.5628      2.00000
     97     -13.5619      2.00000
     98     -13.5485      2.00000
     99     -13.5390      2.00000
    100     -13.5370      2.00000
    101     -13.5171      2.00000
    102     -13.4920      2.00000
    103     -13.4812      2.00000
    104     -13.3951      2.00000
    105     -13.0894      2.00000
    106     -12.9480      2.00000
    107     -12.5461      2.00000
    108     -12.4461      2.00000
    109     -12.4026      2.00000
    110     -12.2721      2.00000
    111     -12.2374      2.00000
    112     -12.1222      2.00000
    113     -12.1123      2.00000
    114     -11.9689      2.00000
    115     -11.9106      2.00000
    116     -11.8020      2.00000
    117     -11.7925      2.00000
    118     -11.7572      2.00000
    119     -11.7083      2.00000
    120     -11.4337      2.00000
    121     -11.3162      2.00000
    122     -11.1477      2.00000
    123     -11.1201      2.00000
    124     -11.0951      2.00000
    125     -11.0948      2.00000
    126     -11.0240      2.00000
    127     -11.0154      2.00000
    128     -10.9940      2.00000
    129     -10.9919      2.00000
    130     -10.9832      2.00000
    131     -10.9439      2.00000
    132     -10.8792      2.00000
    133     -10.8043      2.00000
    134     -10.7986      2.00000
    135     -10.7448      2.00000
    136     -10.7266      2.00000
    137     -10.4567      2.00000
    138     -10.3506      2.00000
    139     -10.2416      2.00000
    140     -10.1590      2.00000
    141     -10.1454      2.00000
    142     -10.1404      2.00000
    143     -10.0443      2.00000
    144      -9.7593      2.00000
    145      -9.7263      2.00000
    146      -9.6489      2.00000
    147      -9.4853      2.00000
    148      -9.4745      2.00000
    149      -9.0449      2.00000
    150      -9.0395      2.00000
    151      -8.9428      2.00000
    152      -8.8722      2.00000
    153      -8.8470      2.00000
    154      -8.7984      2.00000
    155      -8.7898      2.00000
    156      -8.6879      2.00000
    157      -8.6258      2.00000
    158      -8.5846      2.00000
    159      -8.4985      2.00000
    160      -8.4593      2.00000
    161      -8.4348      2.00000
    162      -8.2996      2.00000
    163      -8.2973      2.00000
    164      -8.2709      2.00000
    165      -8.2360      2.00000
    166      -8.2321      2.00000
    167      -8.1907      2.00000
    168      -8.1678      2.00000
    169      -8.1467      2.00000
    170      -8.1253      2.00000
    171      -8.1238      2.00000
    172      -8.0607      2.00000
    173      -8.0343      2.00000
    174      -8.0209      2.00000
    175      -7.9463      2.00000
    176      -7.9191      2.00000
    177      -7.8972      2.00000
    178      -7.8837      2.00000
    179      -7.8262      2.00000
    180      -7.6791      2.00000
    181      -7.6459      2.00000
    182      -7.6145      2.00000
    183      -7.5895      2.00000
    184      -7.5262      2.00000
    185      -7.5186      2.00000
    186      -7.5049      2.00000
    187      -7.5004      2.00000
    188      -7.4740      2.00000
    189      -7.4676      2.00000
    190      -7.4482      2.00000
    191      -7.3924      2.00000
    192      -7.3712      2.00000
    193      -7.3662      2.00000
    194      -7.3399      2.00000
    195      -7.3369      2.00000
    196      -7.3063      2.00000
    197      -7.2773      2.00000
    198      -7.2701      2.00000
    199      -7.2417      2.00000
    200      -6.6733      2.00000
    201      -6.6607      2.00000
    202      -6.6406      2.00000
    203      -6.6056      2.00000
    204      -6.5685      2.00000
    205      -6.5674      2.00000
    206      -6.5423      2.00000
    207      -6.4363      2.00000
    208      -6.3814      2.00000
    209      -6.3670      2.00000
    210      -6.2791      2.00000
    211      -6.2217      2.00000
    212      -6.1766      2.00000
    213      -6.1738      2.00000
    214      -6.1026      2.00000
    215      -6.0734      2.00000
    216      -6.0331      2.00000
    217      -6.0218      2.00000
    218      -5.9615      2.00000
    219      -5.9506      2.00000
    220      -5.9424      2.00000
    221      -5.9163      2.00000
    222      -5.7611      2.00000
    223      -5.6190      2.00000
    224      -5.5581      2.00000
    225      -5.5088      2.00000
    226      -5.4238      2.00000
    227      -5.3569      2.00000
    228      -5.3548      2.00000
    229      -5.2844      2.00000
    230      -5.2294      2.00000
    231      -5.1867      2.00000
    232      -5.1416      2.00000
    233      -5.0899      2.00000
    234      -5.0450      2.00000
    235      -5.0330      2.00000
    236      -4.8696      2.00000
    237      -4.7553      2.00000
    238      -4.7519      2.00000
    239      -4.6979      2.00000
    240      -4.6466      2.00000
    241      -4.6006      2.00000
    242      -4.5805      2.00000
    243      -4.5476      2.00000
    244      -4.5298      2.00000
    245      -4.4968      2.00000
    246      -4.4717      2.00000
    247      -4.4576      2.00000
    248      -4.3804      2.00000
    249      -4.3228      2.00000
    250      -4.2756      2.00000
    251      -4.2246      2.00000
    252      -4.2055      2.00000
    253      -4.1496      2.00000
    254      -4.1388      2.00000
    255      -4.1202      2.00000
    256      -4.0963      2.00000
    257      -4.0654      2.00000
    258      -4.0442      2.00000
    259      -3.9951      2.00000
    260      -3.9690      2.00000
    261      -3.9656      2.00000
    262      -3.9053      2.00000
    263      -3.8823      2.00000
    264      -3.8208      2.00000
    265      -3.7778      2.00000
    266      -3.7346      2.00000
    267      -3.6724      2.00000
    268      -3.5380      2.00000
    269      -2.6490      2.00000
    270      -2.6164      2.00000
    271      -2.3718      2.00000
    272      -2.3717      2.00000
    273      -2.3623      2.00000
    274      -2.3603      2.00000
    275      -2.3006      1.99981
    276      -2.2728      1.99685
    277      -2.2300      1.91838
    278      -2.2188      1.84609
    279      -2.2035      1.67811
    280      -2.1881      1.42226
    281      -2.1552      0.70827
    282      -1.1666      0.00000
    283      -0.8875      0.00000
    284      -0.6141      0.00000
    285      -0.4221      0.00000
    286      -0.1266      0.00000
    287       0.4410      0.00000
    288       0.6740      0.00000
    289       0.7705      0.00000
    290       0.9428      0.00000
    291       0.9775      0.00000
    292       1.0141      0.00000
    293       1.3044      0.00000
    294       1.4578      0.00000
    295       1.5244      0.00000
    296       1.5521      0.00000
    297       1.5885      0.00000
    298       1.6709      0.00000
    299       1.7898      0.00000
    300       1.9071      0.00000
    301       1.9683      0.00000
    302       2.1387      0.00000
    303       2.1403      0.00000
    304       2.2307      0.00000
    305       2.3168      0.00000
    306       2.3830      0.00000
    307       2.4285      0.00000
    308       2.4967      0.00000
    309       2.5338      0.00000
    310       2.5659      0.00000
    311       2.6959      0.00000
    312       2.7295      0.00000
    313       2.7623      0.00000
    314       2.7687      0.00000
    315       2.8050      0.00000
    316       2.8492      0.00000
    317       2.8830      0.00000
    318       2.9225      0.00000
    319       2.9347      0.00000
    320       3.0357      0.00000
    321       3.0401      0.00000
    322       3.1097      0.00000
    323       3.1173      0.00000
    324       3.1322      0.00000
    325       3.1735      0.00000
    326       3.1764      0.00000
    327       3.2074      0.00000
    328       3.2488      0.00000
    329       3.3050      0.00000
    330       3.3438      0.00000
    331       3.3638      0.00000
    332       3.4283      0.00000
    333       3.4600      0.00000
    334       3.5251      0.00000
    335       3.5587      0.00000
    336       3.5711      0.00000
    337       3.6219      0.00000
    338       3.6692      0.00000
    339       3.6694      0.00000
    340       3.7398      0.00000
    341       3.7429      0.00000
    342       3.7867      0.00000
    343       3.8303      0.00000
    344       3.8632      0.00000
    345       3.8770      0.00000
    346       3.9288      0.00000
    347       3.9640      0.00000
    348       4.0016      0.00000
    349       4.0368      0.00000
    350       4.0404      0.00000
    351       4.0899      0.00000
    352       4.1093      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.318  -0.000  -0.001   0.003  -0.000  -0.001   0.002
 -0.318  -1.850  -0.000  -0.001   0.004  -0.000  -0.001   0.004
 -0.000  -0.000 -17.285  -0.000  -0.000 -17.020  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.300  -0.001  -0.000 -17.034  -0.001
  0.003   0.004  -0.000  -0.001 -17.304  -0.000  -0.001 -17.038
 -0.000  -0.000 -17.020  -0.000  -0.000 -16.751  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.034  -0.001  -0.000 -16.765  -0.001
  0.002   0.004  -0.000  -0.001 -17.038  -0.000  -0.001 -16.769
 -0.000  -0.000   0.003   0.000  -0.000   0.003   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 -0.003  -0.001   0.000  -0.001  -0.002   0.000  -0.001  -0.002
 -0.001  -0.000   0.000   0.003  -0.001   0.000   0.003  -0.001
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.018   0.062   0.000   0.019  -0.063   0.000   0.000   0.002   0.001   0.005
 -0.007   0.181   0.000   0.017  -0.178   0.000  -0.008   0.140   0.000   0.000  -0.009  -0.007  -0.016
  0.000   0.000   3.894   0.000   0.000  -1.768   0.000   0.000  -0.068   0.045   0.000   0.000   0.000
 -0.018   0.017   0.000   2.678  -0.210   0.000  -0.732   0.191   0.000   0.000  -0.003  -0.017  -0.037
  0.062  -0.178   0.000  -0.210   2.510   0.000   0.191  -0.602   0.000   0.000   0.028  -0.024   0.003
  0.000   0.000  -1.768   0.000   0.000   1.657   0.000   0.000   0.056  -0.038   0.000   0.000   0.000
  0.019  -0.008   0.000  -0.732   0.191   0.000   0.795  -0.174   0.000   0.000   0.006   0.010   0.032
 -0.063   0.140   0.000   0.191  -0.602   0.000  -0.174   0.701   0.000   0.000  -0.022   0.022  -0.008
  0.000   0.000  -0.068   0.000   0.000   0.056   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.045   0.000   0.000  -0.038   0.000   0.000  -0.002   0.008   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.003   0.028   0.000   0.006  -0.022   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.007   0.000  -0.017  -0.024   0.000   0.010   0.022   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.016   0.000  -0.037   0.003   0.000   0.032  -0.008   0.000   0.000   0.001   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196008
  Edisp (eV):   -8.42691

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   92259.27501 90574.82463************    -0.00000    -0.00000   137.23501
  Hartree101332.40857100342.87937-89034.49326     0.00000    -0.00000   193.33740
  E(xc)   -2501.33214 -2504.77825 -2504.50502     0.00000     0.00000     1.01428
  Local  ************************183753.90518    -0.00000     0.00000  -318.59756
  n-local  -661.00930  -676.48270  -672.38924    -0.00000     0.00000   -10.26947
  augment   148.06079   160.85025   161.15371     0.00000    -0.00000    -1.87735
  Kinetic 10096.23398 10311.21113 10272.77140     0.00000     0.00000    -0.17704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.58062    -8.73917    -7.12277    -0.00000     0.00000     0.40916
  -------------------------------------------------------------------------------------
  Total       5.42427     4.07473    -3.51561     0.00000     0.00000     1.07443
  in kB       2.35870     1.77187    -1.52874     0.00000     0.00000     0.46721
  external pressure =        0.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E+03 0.238E-11 0.898E+03   -.144E+03 -.128E-11 -.899E+03   -.162E+01 0.000E+00 0.419E+00   -.108E+00 -.283E-12 0.120E-01
   -.153E+03 -.487E-11 -.636E+02   0.152E+03 -.387E-11 0.599E+02   0.842E+00 0.000E+00 0.353E+01   0.142E-01 -.668E-12 -.867E-01
   0.741E+02 -.768E+02 0.146E+03   -.741E+02 0.763E+02 -.148E+03   -.383E-01 0.431E+00 0.301E+01   -.119E-01 0.537E-01 -.157E+00
   0.741E+02 0.768E+02 0.146E+03   -.741E+02 -.763E+02 -.148E+03   -.383E-01 -.431E+00 0.301E+01   -.119E-01 -.537E-01 -.157E+00
   -.117E+03 -.295E-11 0.129E+02   0.118E+03 -.266E-12 -.148E+02   -.714E+00 0.000E+00 0.185E+01   0.403E-02 0.994E-12 -.715E-01
   0.132E+03 -.173E-11 0.937E+03   -.130E+03 -.828E-12 -.939E+03   -.191E+01 0.000E+00 0.193E+01   0.174E+00 -.319E-12 -.130E+00
   -.590E+02 -.983E+02 0.815E+03   0.596E+02 0.984E+02 -.818E+03   -.693E+00 0.115E+00 0.278E+01   0.194E+00 -.121E+00 -.636E-01
   -.590E+02 0.983E+02 0.815E+03   0.596E+02 -.984E+02 -.818E+03   -.693E+00 -.115E+00 0.278E+01   0.194E+00 0.121E+00 -.636E-01
   0.434E+01 0.618E+01 0.843E+02   -.454E+01 -.596E+01 -.861E+02   0.269E+00 -.349E+00 0.190E+01   -.694E-02 0.161E-01 0.524E-02
   0.434E+01 -.618E+01 0.843E+02   -.454E+01 0.596E+01 -.861E+02   0.269E+00 0.349E+00 0.190E+01   -.694E-02 -.161E-01 0.524E-02
   0.105E+02 0.175E+02 -.222E+03   -.107E+02 -.165E+02 0.221E+03   0.222E+00 -.850E+00 0.966E+00   -.257E-02 0.198E-01 -.156E-01
   0.105E+02 -.175E+02 -.222E+03   -.107E+02 0.165E+02 0.221E+03   0.222E+00 0.850E+00 0.966E+00   -.257E-02 -.198E-01 -.156E-01
   0.206E+02 0.124E-11 -.217E+03   -.201E+02 0.278E-14 0.218E+03   -.500E+00 0.000E+00 -.493E+00   0.190E-03 0.174E-12 -.810E-02
   0.307E+02 -.487E-13 -.282E+03   -.311E+02 -.117E-12 0.281E+03   0.406E+00 0.000E+00 0.137E+01   0.137E-01 -.214E-12 -.248E-01
   -.137E+01 -.149E+02 -.174E+03   0.153E+01 0.144E+02 0.175E+03   -.313E+00 0.486E+00 -.987E+00   0.767E-03 0.111E-01 -.134E-01
   -.137E+01 0.149E+02 -.174E+03   0.153E+01 -.144E+02 0.175E+03   -.313E+00 -.486E+00 -.987E+00   0.767E-03 -.111E-01 -.134E-01
   0.181E+02 0.187E+02 -.347E+03   -.151E+02 -.194E+02 0.339E+03   -.295E+01 0.340E+00 0.759E+01   -.190E-02 0.317E-01 -.419E-01
   0.181E+02 -.187E+02 -.347E+03   -.151E+02 0.194E+02 0.339E+03   -.295E+01 -.340E+00 0.759E+01   -.190E-02 -.317E-01 -.419E-01
   0.222E+02 -.110E+02 -.386E+03   -.195E+02 0.124E+02 0.382E+03   -.275E+01 -.154E+01 0.376E+01   0.173E-01 0.483E-01 -.689E-01
   0.222E+02 0.110E+02 -.386E+03   -.195E+02 -.124E+02 0.382E+03   -.275E+01 0.154E+01 0.376E+01   0.173E-01 -.483E-01 -.689E-01
   0.669E+01 -.123E+01 0.742E+03   -.689E+01 0.157E+01 -.746E+03   0.176E+00 -.653E+00 0.463E+01   -.156E-01 -.175E-01 0.473E-01
   0.669E+01 0.123E+01 0.742E+03   -.689E+01 -.157E+01 -.746E+03   0.176E+00 0.653E+00 0.463E+01   -.156E-01 0.175E-01 0.473E-01
   -.414E+01 0.385E+02 0.697E+03   0.338E+01 -.381E+02 -.699E+03   0.537E+00 -.375E+00 0.232E+01   0.209E-01 -.382E-01 -.151E+00
   -.414E+01 -.385E+02 0.697E+03   0.338E+01 0.381E+02 -.699E+03   0.537E+00 0.375E+00 0.232E+01   0.209E-01 0.382E-01 -.151E+00
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 -----------------------------------------------------------------------------------------------
   0.458E+02 0.273E-10 -.292E+03   0.398E-12 0.301E-12 0.455E-12   -.460E+02 0.000E+00 0.296E+03   0.160E+00 0.807E-11 -.397E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.35618      8.02780      1.14404        -0.021909      0.000000      0.046197
      4.94661      8.02780      5.64349         0.011819      0.000000     -0.105146
      5.33393     12.94250      4.22251        -0.012139      0.014004      0.052051
      5.33393      3.11310      4.22251        -0.012139     -0.014004      0.052051
      0.61478      0.00000      5.38962        -0.054323      0.000000     -0.105742
      3.18248      0.00000      0.97870        -0.053474      0.000000     -0.120197
      2.69628      5.37439      1.65619        -0.042519      0.006333      0.017000
      2.69628     10.68121      1.65619        -0.042519     -0.006333      0.017000
      9.15211     11.77222      3.07726         0.077297     -0.081623      0.114603
      9.15211      4.28338      3.07726         0.077297      0.081623      0.114603
      1.06035     11.72410      8.64539         0.048762      0.119165     -0.060649
      1.06035      4.33150      8.64539         0.048762     -0.119165     -0.060649
      8.05914      0.00000      9.00874        -0.083961      0.000000     -0.173901
      3.13033      8.02780      9.21303        -0.007339      0.000000     -0.118131
      5.91659     12.32024      8.26209        -0.126291      0.092120     -0.030398
      5.91659      3.73536      8.26209        -0.126291     -0.092120     -0.030398
      8.49011     13.38921      7.17418         0.051813     -0.307899     -0.305636
      8.49011      2.66639      7.17418         0.051813      0.307899     -0.305636
      3.64338     10.83377      7.50949        -0.028308     -0.106630     -0.088648
      3.64338      5.22183      7.50949        -0.028308      0.106630     -0.088648
      9.19467      5.27279      0.57454        -0.057971     -0.334614      0.263287
      9.19467     10.78281      0.57454        -0.057971      0.334614      0.263287
      4.81038      2.96395      0.80866        -0.201036     -0.022905     -0.210601
      4.81038     13.09165      0.80866        -0.201036      0.022905     -0.210601
      1.87114      8.02780      5.20319        -0.070685      0.000000      0.084450
      8.01272      8.02780      8.98112         0.113501      0.000000      0.070059
      2.87795     14.09020      6.35270         0.046776      0.003195      0.000252
      2.87795      1.96540      6.35270         0.046776     -0.003195      0.000252
      6.73990      0.00000      4.47861         0.026858      0.000000     -0.034751
      0.26933      0.00000      2.43898         0.005741      0.000000     -0.084958
      5.64120      6.15603      3.40219        -0.027712     -0.023270      0.009111
      5.64120      9.89957      3.40219        -0.027712      0.023270      0.009111
      3.99682     11.87098      8.55337        -0.063173     -0.021946      0.167655
      3.99682      4.18462      8.55337        -0.063173      0.021946      0.167655
      8.88045     12.14908      7.95336        -0.175944      0.064961      0.065119
      8.88045      3.90652      7.95336        -0.175944     -0.064961      0.065119
      6.99442     13.39406      7.08580         0.015022      0.008433     -0.049931
      6.99442      2.66154      7.08580         0.015022     -0.008433     -0.049931
      8.85954     14.57160      8.06936        -0.006229      0.125363      0.153651
      8.85954      1.48400      8.06936        -0.006229     -0.125363      0.153651
      3.95590      9.48771      8.11547         0.063451      0.029910     -0.029568
      3.95590      6.56789      8.11547         0.063451     -0.029910     -0.029568
      2.17468     10.91562      7.26603         0.025463     -0.065398      0.054170
      2.17468      5.13998      7.26603         0.025463      0.065398      0.054170
      9.15905     13.48925      5.91018        -0.096283      0.091480      0.163316
      9.15905      2.56635      5.91018        -0.096283     -0.091480      0.163316
      4.46309     11.02815      6.32440         0.048761      0.017723      0.045249
      4.46309      5.02745      6.32440         0.048761     -0.017723      0.045249
      1.41904      8.02780      8.13288        -0.117004      0.000000      0.024026
      7.98068     11.02994      4.77032         0.017764      0.004936     -0.032075
      7.98068      5.02566      4.77032         0.017764     -0.004936     -0.032075
      1.65602     13.62305      8.98696         0.119171     -0.095001      0.036911
      1.65602      2.43255      8.98696         0.119171      0.095001      0.036911
      6.43283     10.53223      8.89948        -0.074540     -0.199149      0.011012
      6.43283      5.52337      8.89948        -0.074540      0.199149      0.011012
      1.16787     10.86609      4.39286         0.114635      0.006377      0.116429
      1.16787      5.18951      4.39286         0.114635     -0.006377      0.116429
      3.20605      8.02780      2.22436         0.150328      0.000000      0.013259
      4.58482      4.32994      0.28059         0.090853     -0.178318      0.002562
      4.58482     11.72566      0.28059         0.090853      0.178318      0.002562
      9.18358      3.80863      0.98222        -0.043413      0.559981     -0.186024
      9.18358     12.24697      0.98222        -0.043413     -0.559981     -0.186024
      0.81767      5.57948     -0.17561        -0.148741      0.050537     -0.030926
      0.81767     10.47612     -0.17561        -0.148741     -0.050537     -0.030926
      7.97078      5.67285     -0.12210         0.171556      0.075880      0.058645
      7.97078     10.38275     -0.12210         0.171556     -0.075880      0.058645
      4.47108      1.95109     -0.21449         0.022467      0.083750      0.047339
      4.47108     14.10451     -0.21449         0.022467     -0.083750      0.047339
      6.24212      2.81702      1.19260         0.083267     -0.051793     -0.003940
      6.24212     13.23858      1.19260         0.083267      0.051793     -0.003940
      9.25305      5.98027      1.97285         0.010061     -0.108768     -0.136097
      9.25305     10.07533      1.97285         0.010061      0.108768     -0.136097
      3.95035      2.73374      2.04044        -0.083275     -0.008074      0.119943
      3.95035     13.32186      2.04044        -0.083275      0.008074      0.119943
      5.04666      8.02780     10.21541        -0.004905      0.000000      0.055589
      6.51387      0.00000     10.15978        -0.057345      0.000000     -0.261816
     -0.21583      0.00000     10.52104         0.582793      0.000000     -0.186833
      1.06793      2.90953      3.09834        -0.061653     -0.045094      0.035415
      1.06793     13.14607      3.09834        -0.061653      0.045094      0.035415
      6.02561     13.31091     10.03703        -0.049596      0.089090      0.031989
      6.02561      2.74469     10.03703        -0.049596     -0.089090      0.031989
      0.89468     10.64706     10.33059         0.121555     -0.167977      0.044897
      0.89468      5.40854     10.33059         0.121555      0.167977      0.044897
      7.79756      2.75109      3.12934         0.129169     -0.205083      0.006977
      7.79756     13.30451      3.12934         0.129169      0.205083      0.006977
      5.21412      0.00000      6.99869        -0.043162      0.000000     -0.002200
      1.47973      8.02780      7.11815         0.027815      0.000000      0.132990
      0.46773      8.02780      8.39377         0.083431      0.000000     -0.003162
      7.18068     10.54013      4.38058         0.016382     -0.068363     -0.107011
      7.18068      5.51547      4.38058         0.016382      0.068363     -0.107011
      8.53434     10.36622      5.21468         0.040698     -0.045160     -0.103626
      8.53434      5.68938      5.21468         0.040698      0.045160     -0.103626
      2.24041     13.81771      8.15573         0.001515      0.063886     -0.048370
      2.24041      2.23789      8.15573         0.001515     -0.063886     -0.048370
      0.82945     14.12191      8.77688        -0.093396      0.165026     -0.064935
      0.82945      1.93369      8.77688        -0.093396     -0.165026     -0.064935
      7.16784      9.88087      8.73895        -0.005586      0.102620      0.059849
      7.16784      6.17473      8.73895        -0.005586     -0.102620      0.059849
      5.61181      9.97576      8.89181         0.079755      0.023473     -0.004241
      5.61181      6.07984      8.89181         0.079755     -0.023473     -0.004241
      1.35809      9.90735      4.57162        -0.077555      0.081689     -0.072985
      1.35809      6.14825      4.57162        -0.077555     -0.081689     -0.072985
      1.57899     11.33796      5.14286        -0.091430     -0.009637     -0.080906
      1.57899      4.71764      5.14286        -0.091430      0.009637     -0.080906
      2.75828      8.02780      3.09309        -0.056461      0.000000      0.055911
      4.16119      8.02780      2.45984        -0.170346      0.000000     -0.014598
      5.08706      8.02780     11.18622        -0.003508      0.000000      0.104079
      5.98357      8.02780      9.87672         0.028739      0.000000      0.076692
      5.29028      0.00000      7.95960         0.028687      0.000000      0.221126
     -0.42118      0.00000     11.46316        -0.067060      0.000000      0.356345
      5.57504      0.00000      9.93665        -0.303270      0.000000     -0.025905
      0.75846      0.00000     10.41443        -0.317873      0.000000      0.083839
      1.86310      2.78010      3.63460         0.160572     -0.071334     -0.041620
      1.86310     13.27550      3.63460         0.160572      0.071334     -0.041620
      0.91514      2.08493      2.57569         0.090581     -0.084399      0.048490
      0.91514     13.97067      2.57569         0.090581      0.084399      0.048490
      5.37998     12.97328     10.68090         0.000780      0.013553      0.051845
      5.37998      3.08232     10.68090         0.000780     -0.013553      0.051845
      6.16981     14.28035     10.22529         0.229241      0.054984     -0.023168
      6.16981      1.77525     10.22529         0.229241     -0.054984     -0.023168
      0.03001     10.35591     10.68670         0.044839     -0.053058     -0.070272
      0.03001      5.69969     10.68670         0.044839      0.053058     -0.070272
      1.53454      9.87880     10.51345        -0.174270      0.082150     -0.048673
      1.53454      6.17680     10.51345        -0.174270     -0.082150     -0.048673
      8.27608      1.92234      2.90855        -0.047341      0.018575      0.120643
      8.27608     14.13326      2.90855        -0.047341     -0.018575      0.120643
      7.16580      2.84434      2.31450        -0.015457     -0.036411     -0.152508
      7.16580     13.21126      2.31450        -0.015457      0.036411     -0.152508
      6.09979      0.00000      5.63299         0.002798      0.000000      0.148669
      4.24300      0.00000      6.80108         0.133421      0.000000     -0.067097
 -----------------------------------------------------------------------------------
    total drift:                               -0.001861      0.000000     -0.007763


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.4981175561 eV

  energy  without entropy=     -665.4236128669  energy(sigma->0) =     -665.46086521
 
 d Force = 0.9017279E-02[ 0.123E-02, 0.168E-01]  d Energy = 0.8903465E-02 0.114E-03
 d Force = 0.7163013E+02[ 0.716E+02, 0.716E+02]  d Ewald  = 0.7163020E+02-0.726E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3775356E-01  (-0.1866199E+01)
 number of electron     559.9999920 magnetization 
 augmentation part       34.6059219 magnetization 

  free energy =  -0.657108788471E+03  energy without entropy=  -0.657039613918E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4028842E+00  (-0.4453465E+00)
 number of electron     559.9999916 magnetization 
 augmentation part       34.4513826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1903
  0.1903

  free energy =  -0.657511672676E+03  energy without entropy=  -0.657455704269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3430475E+00  (-0.1478241E+00)
 number of electron     559.9999919 magnetization 
 augmentation part       34.7239243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2410
  0.3183  0.1637

  free energy =  -0.657168625224E+03  energy without entropy=  -0.657117476671E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1982550E-01  (-0.1099289E+00)
 number of electron     559.9999921 magnetization 
 augmentation part       34.4551966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3631
  0.8575  0.1258  0.1059

  free energy =  -0.657188450724E+03  energy without entropy=  -0.657121789909E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4306250E-01  (-0.6002761E-01)
 number of electron     559.9999918 magnetization 
 augmentation part       34.6033080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6004
  1.0907  1.0907  0.1173  0.1030

  free energy =  -0.657145388220E+03  energy without entropy=  -0.657075362745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1120540E-01  (-0.3510554E-01)
 number of electron     559.9999920 magnetization 
 augmentation part       34.5596290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5653
  1.3094  0.9222  0.3766  0.1170  0.1014

  free energy =  -0.657156593623E+03  energy without entropy=  -0.657085712734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1393852E-01  (-0.4335399E-02)
 number of electron     559.9999920 magnetization 
 augmentation part       34.5915888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6708
  1.9048  0.9580  0.5781  0.1015  0.1173  0.3651

  free energy =  -0.657142655106E+03  energy without entropy=  -0.657071494956E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1881822E-02  (-0.3900778E-02)
 number of electron     559.9999919 magnetization 
 augmentation part       34.6015373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7055
  2.1542  0.9530  0.7156  0.1015  0.1173  0.4484  0.4484

  free energy =  -0.657140773284E+03  energy without entropy=  -0.657068450383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.6956121E-04  (-0.3465159E-03)
 number of electron     559.9999919 magnetization 
 augmentation part       34.6015373 magnetization 

  free energy =  -0.657140842845E+03  energy without entropy=  -0.657068217516E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4361       2 -39.2828       3 -38.5532       4 -38.5532       5 -39.0939
       6 -37.6492       7 -37.2596       8 -37.2596       9 -41.9825      10 -41.9825
      11 -44.9131      12 -44.9131      13 -45.0867      14 -44.4137      15 -44.9376
      16 -44.9376      17-100.0978      18-100.0978      19-100.0595      20-100.0595
      21 -96.2438      22 -96.2438      23 -96.2303      24 -96.2303      25 -97.5359
      26 -98.6545      27 -97.1259      28 -97.1259      29 -98.4090      30 -96.2307
      31 -96.0631      32 -96.0631      33 -79.7174      34 -79.7174      35 -79.8505
      36 -79.8505      37 -79.8759      38 -79.8759      39 -80.0929      40 -80.0929
      41 -79.8007      42 -79.8007      43 -79.8795      44 -79.8795      45 -79.1603
      46 -79.1603      47 -79.3192      48 -79.3192      49 -79.7310      50 -78.5086
      51 -78.5086      52 -80.1239      53 -80.1239      54 -80.5858      55 -80.5858
      56 -78.6946      57 -78.6946      58 -77.5508      59 -75.9651      60 -75.9651
      61 -76.0798      62 -76.0798      63 -75.9543      64 -75.9543      65 -75.9414
      66 -75.9414      67 -75.8881      68 -75.8881      69 -76.2289      70 -76.2289
      71 -76.0517      72 -76.0517      73 -75.9917      74 -75.9917      75 -80.8310
      76 -79.7309      77 -82.1691      78 -78.4842      79 -78.4842      80 -81.3033
      81 -81.3033      82 -81.3567      83 -81.3567      84 -77.5743      85 -77.5743
      86 -79.5613      87 -42.5316      88 -43.3307      89 -41.2804      90 -41.2804
      91 -42.6728      92 -42.6728      93 -42.6004      94 -42.6004      95 -43.8025
      96 -43.8025      97 -43.8020      98 -43.8020      99 -44.0382     100 -44.0382
     101 -42.0213     102 -42.0213     103 -42.6450     104 -42.6450     105 -41.5688
     106 -41.3170     107 -44.6659     108 -44.1057     109 -44.0656     110 -45.9060
     111 -44.6138     112 -45.8678     113 -42.5149     114 -42.5149     115 -41.7320
     116 -41.7320     117 -45.2142     118 -45.2142     119 -44.3731     120 -44.3731
     121 -44.9932     122 -44.9932     123 -44.0826     124 -44.0826     125 -41.5211
     126 -41.5211     127 -40.1438     128 -40.1438     129 -41.7060     130 -42.7461
 
 
 
 E-fermi :  -2.1650     XC(G=0):  -4.2277     alpha+bet : -3.1975

 Fermi energy:        -2.1650472016

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0073      2.00000
      2     -31.8184      2.00000
      3     -31.2776      2.00000
      4     -31.2775      2.00000
      5     -30.3680      2.00000
      6     -30.1453      2.00000
      7     -30.0010      2.00000
      8     -30.0001      2.00000
      9     -28.5403      2.00000
     10     -28.5348      2.00000
     11     -28.5110      2.00000
     12     -28.5046      2.00000
     13     -26.7886      2.00000
     14     -25.9231      2.00000
     15     -25.8922      2.00000
     16     -25.7973      2.00000
     17     -25.7959      2.00000
     18     -25.4586      2.00000
     19     -25.2283      2.00000
     20     -25.1845      2.00000
     21     -24.8096      2.00000
     22     -24.8025      2.00000
     23     -24.6724      2.00000
     24     -24.6701      2.00000
     25     -24.6568      2.00000
     26     -24.6549      2.00000
     27     -24.5188      2.00000
     28     -24.5133      2.00000
     29     -24.4323      2.00000
     30     -24.4305      2.00000
     31     -24.3275      2.00000
     32     -24.3054      2.00000
     33     -24.2765      2.00000
     34     -24.2720      2.00000
     35     -24.2548      2.00000
     36     -24.2465      2.00000
     37     -24.2104      2.00000
     38     -24.1842      2.00000
     39     -24.1719      2.00000
     40     -24.1679      2.00000
     41     -23.7555      2.00000
     42     -23.4218      2.00000
     43     -23.4176      2.00000
     44     -23.1316      2.00000
     45     -23.1299      2.00000
     46     -23.0786      2.00000
     47     -23.0767      2.00000
     48     -22.3020      2.00000
     49     -22.2880      2.00000
     50     -22.2865      2.00000
     51     -20.6974      2.00000
     52     -20.6951      2.00000
     53     -20.6263      2.00000
     54     -20.6247      2.00000
     55     -20.5624      2.00000
     56     -20.5611      2.00000
     57     -20.4432      2.00000
     58     -20.4387      2.00000
     59     -20.3523      2.00000
     60     -20.3498      2.00000
     61     -20.0837      2.00000
     62     -20.0815      2.00000
     63     -18.5541      2.00000
     64     -18.2414      2.00000
     65     -17.2148      2.00000
     66     -16.7590      2.00000
     67     -16.6921      2.00000
     68     -15.9239      2.00000
     69     -15.9102      2.00000
     70     -15.8249      2.00000
     71     -15.5570      2.00000
     72     -15.3498      2.00000
     73     -15.3320      2.00000
     74     -15.3169      2.00000
     75     -15.3160      2.00000
     76     -15.1698      2.00000
     77     -14.8249      2.00000
     78     -14.8130      2.00000
     79     -14.8044      2.00000
     80     -14.7743      2.00000
     81     -14.7718      2.00000
     82     -14.7551      2.00000
     83     -14.7469      2.00000
     84     -14.5219      2.00000
     85     -14.3726      2.00000
     86     -14.3277      2.00000
     87     -14.1683      2.00000
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    322       3.1083      0.00000
    323       3.1194      0.00000
    324       3.1371      0.00000
    325       3.1786      0.00000
    326       3.1845      0.00000
    327       3.2138      0.00000
    328       3.2440      0.00000
    329       3.2984      0.00000
    330       3.3568      0.00000
    331       3.3576      0.00000
    332       3.4293      0.00000
    333       3.4632      0.00000
    334       3.5210      0.00000
    335       3.5535      0.00000
    336       3.5713      0.00000
    337       3.6093      0.00000
    338       3.6747      0.00000
    339       3.6782      0.00000
    340       3.7298      0.00000
    341       3.7317      0.00000
    342       3.7945      0.00000
    343       3.8367      0.00000
    344       3.8566      0.00000
    345       3.8726      0.00000
    346       3.9331      0.00000
    347       3.9610      0.00000
    348       4.0028      0.00000
    349       4.0303      0.00000
    350       4.0475      0.00000
    351       4.0794      0.00000
    352       4.1099      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.318   0.000  -0.001   0.003   0.000  -0.001   0.003
 -0.318  -1.850   0.000  -0.001   0.004   0.000  -0.001   0.004
  0.000   0.000 -17.285  -0.000  -0.000 -17.019  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.300  -0.001  -0.000 -17.034  -0.001
  0.003   0.004  -0.000  -0.001 -17.304  -0.000  -0.001 -17.038
  0.000   0.000 -17.019  -0.000  -0.000 -16.751  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.034  -0.001  -0.000 -16.765  -0.001
  0.003   0.004  -0.000  -0.001 -17.038  -0.000  -0.001 -16.769
 -0.000  -0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
 -0.003  -0.001  -0.000  -0.001  -0.002  -0.000  -0.001  -0.002
 -0.001  -0.000  -0.000   0.004  -0.001  -0.000   0.003  -0.001
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.018   0.063   0.000   0.018  -0.064   0.000   0.000   0.002   0.001   0.005
 -0.007   0.181   0.000   0.019  -0.181   0.000  -0.010   0.142   0.000   0.000  -0.009  -0.007  -0.016
  0.000   0.000   3.900   0.000   0.000  -1.772   0.000   0.000  -0.069   0.046   0.000   0.000   0.000
 -0.018   0.019   0.000   2.675  -0.204   0.000  -0.728   0.187   0.000   0.000  -0.004  -0.018  -0.037
  0.063  -0.181   0.000  -0.204   2.505   0.000   0.187  -0.597   0.000   0.000   0.028  -0.024   0.002
  0.000   0.000  -1.772   0.000   0.000   1.661   0.000   0.000   0.057  -0.039   0.000   0.000   0.000
  0.018  -0.010   0.000  -0.728   0.187   0.000   0.791  -0.171   0.000   0.000   0.006   0.010   0.033
 -0.064   0.142   0.000   0.187  -0.597   0.000  -0.171   0.696   0.000   0.000  -0.022   0.022  -0.008
  0.000   0.000  -0.069   0.000   0.000   0.057   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.046   0.000   0.000  -0.039   0.000   0.000  -0.002   0.008   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.004   0.028   0.000   0.006  -0.022   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.007   0.000  -0.018  -0.024   0.000   0.010   0.022   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.016   0.000  -0.037   0.002   0.000   0.033  -0.008   0.000   0.000   0.001   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196022
  Edisp (eV):   -8.41991

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   92121.49774 90453.30216************     0.00000     0.00000   136.36668
  Hartree101199.17962100226.44537-88897.10936    -0.00000    -0.00000   195.75477
  E(xc)   -2501.58629 -2505.03639 -2504.78299     0.00000     0.00000     1.01553
  Local  ************************183474.68632    -0.00000     0.00000  -321.11476
  n-local  -661.58855  -677.30549  -672.60755     0.00000     0.00000   -10.59447
  augment   148.25628   161.07913   161.40681    -0.00000     0.00000    -1.88988
  Kinetic 10097.97872 10313.72819 10274.71925     0.00000     0.00000    -0.14130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.60018    -8.74593    -7.11692    -0.00000     0.00000     0.42084
  -------------------------------------------------------------------------------------
  Total       7.68814     5.52358    -2.09195     0.00000     0.00000    -0.18260
  in kB       3.34313     2.40189    -0.90967     0.00000     0.00000    -0.07940
  external pressure =        1.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E+03 -.878E-12 0.898E+03   -.145E+03 0.244E-13 -.899E+03   -.164E+01 0.000E+00 0.418E+00   -.151E-01 -.914E-13 0.697E-01
   -.153E+03 0.991E-12 -.633E+02   0.152E+03 0.330E-13 0.593E+02   0.846E+00 0.000E+00 0.353E+01   -.184E-01 0.144E-11 0.192E+00
   0.740E+02 -.763E+02 0.146E+03   -.740E+02 0.759E+02 -.149E+03   -.525E-01 0.444E+00 0.299E+01   -.479E-02 -.276E-01 0.184E+00
   0.740E+02 0.763E+02 0.146E+03   -.740E+02 -.759E+02 -.149E+03   -.525E-01 -.444E+00 0.299E+01   -.479E-02 0.276E-01 0.184E+00
   -.118E+03 0.201E-11 0.139E+02   0.119E+03 0.178E-13 -.161E+02   -.706E+00 0.000E+00 0.184E+01   -.184E-02 -.210E-11 0.122E+00
   0.133E+03 0.109E-11 0.940E+03   -.131E+03 -.135E-18 -.942E+03   -.196E+01 0.000E+00 0.193E+01   -.107E+00 -.472E-12 0.735E-01
   -.589E+02 -.989E+02 0.816E+03   0.597E+02 0.987E+02 -.819E+03   -.696E+00 0.111E+00 0.276E+01   -.372E-01 0.526E-01 0.123E+00
   -.589E+02 0.989E+02 0.816E+03   0.597E+02 -.987E+02 -.819E+03   -.696E+00 -.111E+00 0.276E+01   -.372E-01 -.526E-01 0.123E+00
   0.441E+01 0.560E+01 0.838E+02   -.462E+01 -.546E+01 -.857E+02   0.246E+00 -.210E+00 0.189E+01   0.374E-02 -.295E-02 0.364E-01
   0.441E+01 -.560E+01 0.838E+02   -.462E+01 0.546E+01 -.857E+02   0.246E+00 0.210E+00 0.189E+01   0.374E-02 0.295E-02 0.364E-01
   0.107E+02 0.176E+02 -.222E+03   -.109E+02 -.166E+02 0.221E+03   0.200E+00 -.899E+00 0.940E+00   0.750E-02 -.310E-01 0.285E-01
   0.107E+02 -.176E+02 -.222E+03   -.109E+02 0.166E+02 0.221E+03   0.200E+00 0.899E+00 0.940E+00   0.750E-02 0.310E-01 0.285E-01
   0.204E+02 0.125E-12 -.218E+03   -.199E+02 -.600E-14 0.218E+03   -.583E+00 0.000E+00 -.311E+00   0.271E-02 -.502E-12 0.110E-01
   0.306E+02 0.248E-12 -.282E+03   -.308E+02 0.859E-15 0.281E+03   0.389E+00 0.000E+00 0.152E+01   -.252E-01 0.306E-12 0.474E-01
   -.159E+01 -.146E+02 -.174E+03   0.176E+01 0.143E+02 0.174E+03   -.295E+00 0.446E+00 -.972E+00   -.383E-02 -.169E-01 0.193E-01
   -.159E+01 0.146E+02 -.174E+03   0.176E+01 -.143E+02 0.174E+03   -.295E+00 -.446E+00 -.972E+00   -.383E-02 0.169E-01 0.193E-01
   0.189E+02 0.196E+02 -.347E+03   -.160E+02 -.203E+02 0.339E+03   -.318E+01 0.412E+00 0.791E+01   0.166E-01 -.323E-01 0.640E-01
   0.189E+02 -.196E+02 -.347E+03   -.160E+02 0.203E+02 0.339E+03   -.318E+01 -.412E+00 0.791E+01   0.166E-01 0.323E-01 0.640E-01
   0.219E+02 -.106E+02 -.386E+03   -.192E+02 0.122E+02 0.382E+03   -.272E+01 -.162E+01 0.381E+01   -.279E-01 -.706E-01 0.120E+00
   0.219E+02 0.106E+02 -.386E+03   -.192E+02 -.122E+02 0.382E+03   -.272E+01 0.162E+01 0.381E+01   -.279E-01 0.706E-01 0.120E+00
   0.752E+01 -.261E+01 0.740E+03   -.769E+01 0.283E+01 -.745E+03   0.145E+00 -.424E+00 0.480E+01   0.122E-01 0.105E-01 0.363E-01
   0.752E+01 0.261E+01 0.740E+03   -.769E+01 -.283E+01 -.745E+03   0.145E+00 0.424E+00 0.480E+01   0.122E-01 -.105E-01 0.363E-01
   -.521E+01 0.383E+02 0.696E+03   0.445E+01 -.379E+02 -.699E+03   0.629E+00 -.355E+00 0.214E+01   0.163E-02 -.607E-02 0.117E+00
   -.521E+01 -.383E+02 0.696E+03   0.445E+01 0.379E+02 -.699E+03   0.629E+00 0.355E+00 0.214E+01   0.163E-02 0.607E-02 0.117E+00
   0.999E+02 0.763E-12 0.272E+02   -.997E+02 0.184E-14 -.277E+02   -.246E+00 0.000E+00 0.383E+00   -.378E-02 0.100E-11 0.162E+00
   -.650E+02 0.404E-11 -.701E+03   0.655E+02 0.171E-13 0.701E+03   -.429E+00 0.000E+00 -.209E+00   0.690E-01 0.185E-11 0.107E+00
   -.526E+02 -.951E+02 -.185E+03   0.528E+02 0.951E+02 0.184E+03   -.248E+00 0.151E+00 0.919E+00   -.661E-02 -.286E-01 0.101E+00
   -.526E+02 0.951E+02 -.185E+03   0.528E+02 -.951E+02 0.184E+03   -.248E+00 -.151E+00 0.919E+00   -.661E-02 0.286E-01 0.101E+00
   0.413E+02 -.785E-12 0.233E+03   -.394E+02 -.622E-14 -.237E+03   -.182E+01 0.000E+00 0.348E+01   0.472E-02 -.167E-11 0.128E+00
   0.156E+02 0.284E-11 0.635E+03   -.161E+02 0.266E-14 -.636E+03   0.507E+00 0.000E+00 0.713E+00   -.376E-02 -.979E-12 0.733E-01
   -.623E+01 -.747E+02 0.345E+03   0.575E+01 0.748E+02 -.346E+03   0.470E+00 -.948E-01 0.108E+01   -.911E-02 0.232E-01 0.136E+00
   -.623E+01 0.747E+02 0.345E+03   0.575E+01 -.748E+02 -.346E+03   0.470E+00 0.948E-01 0.108E+01   -.911E-02 -.232E-01 0.136E+00
   -.258E+02 -.208E+03 -.786E+03   0.267E+02 0.236E+03 0.817E+03   -.831E+00 -.282E+02 -.307E+02   -.402E-01 -.943E-01 0.808E-01
   -.258E+02 0.208E+03 -.786E+03   0.267E+02 -.236E+03 0.817E+03   -.831E+00 0.282E+02 -.307E+02   -.402E-01 0.943E-01 0.808E-01
   -.378E+02 0.269E+03 -.609E+03   0.392E+02 -.303E+03 0.627E+03   -.154E+01 0.341E+02 -.177E+02   0.196E-01 -.420E-01 0.795E-01
   -.378E+02 -.269E+03 -.609E+03   0.392E+02 0.303E+03 0.627E+03   -.154E+01 -.341E+02 -.177E+02   0.196E-01 0.420E-01 0.795E-01
   0.263E+03 -.162E+02 -.290E+03   -.302E+03 0.236E+02 0.278E+03   0.391E+02 -.735E+01 0.119E+02   0.380E-02 -.330E-01 0.677E-01
   0.263E+03 0.162E+02 -.290E+03   -.302E+03 -.236E+02 0.278E+03   0.391E+02 0.735E+01 0.119E+02   0.380E-02 0.330E-01 0.677E-01
   -.498E+02 -.172E+03 -.626E+03   0.628E+02 0.196E+03 0.643E+03   -.130E+02 -.247E+02 -.174E+02   0.932E-02 -.251E-01 0.512E-01
   -.498E+02 0.172E+03 -.626E+03   0.628E+02 -.196E+03 0.643E+03   -.130E+02 0.247E+02 -.174E+02   0.932E-02 0.251E-01 0.512E-01
   -.394E+02 0.190E+03 -.592E+03   0.506E+02 -.224E+03 0.603E+03   -.111E+02 0.339E+02 -.117E+02   -.820E-01 -.695E-01 0.173E+00
   -.394E+02 -.190E+03 -.592E+03   0.506E+02 0.224E+03 0.603E+03   -.111E+02 -.339E+02 -.117E+02   -.820E-01 0.695E-01 0.173E+00
   0.262E+03 0.111E+02 -.298E+03   -.301E+03 -.134E+02 0.281E+03   0.397E+02 0.233E+01 0.168E+02   0.416E-02 -.698E-01 0.139E+00
   0.262E+03 -.111E+02 -.298E+03   -.301E+03 0.134E+02 0.281E+03   0.397E+02 -.233E+01 0.168E+02   0.416E-02 0.698E-01 0.139E+00
   -.124E+03 -.169E+02 0.971E+02   0.149E+03 0.192E+02 -.146E+03   -.248E+02 -.215E+01 0.492E+02   0.162E-02 -.128E-01 0.972E-01
   -.124E+03 0.169E+02 0.971E+02   0.149E+03 -.192E+02 -.146E+03   -.248E+02 0.215E+01 0.492E+02   0.162E-02 0.128E-01 0.972E-01
   -.150E+03 -.338E+02 0.425E+02   0.177E+03 0.398E+02 -.863E+02   -.271E+02 -.587E+01 0.437E+02   -.164E-01 -.373E-01 0.121E+00
   -.150E+03 0.338E+02 0.425E+02   0.177E+03 -.398E+02 -.863E+02   -.271E+02 0.587E+01 0.437E+02   -.164E-01 0.373E-01 0.121E+00
   0.103E+03 -.754E-12 -.541E+03   -.789E+02 0.698E-14 0.557E+03   -.245E+02 0.000E+00 -.163E+02   0.782E-01 0.158E-11 0.264E+00
   0.131E+02 0.894E+02 0.170E+01   -.129E+02 -.500E+02 -.284E+01   -.224E+00 -.395E+02 0.975E+00   0.137E-01 -.229E-01 0.107E+00
   0.131E+02 -.894E+02 0.170E+01   -.129E+02 0.500E+02 -.284E+01   -.224E+00 0.395E+02 0.975E+00   0.137E-01 0.229E-01 0.107E+00
   -.975E+02 -.489E+02 -.787E+03   0.113E+03 0.359E+02 0.818E+03   -.157E+02 0.131E+02 -.312E+02   -.268E-02 -.569E-01 0.413E-01
   -.975E+02 0.489E+02 -.787E+03   0.113E+03 -.359E+02 0.818E+03   -.157E+02 -.131E+02 -.312E+02   -.268E-02 0.569E-01 0.413E-01
   -.113E+03 -.416E+01 -.677E+03   0.119E+03 0.351E+02 0.687E+03   -.538E+01 -.310E+02 -.104E+02   -.322E-01 -.623E-01 0.687E-01
   -.113E+03 0.416E+01 -.677E+03   0.119E+03 -.351E+02 0.687E+03   -.538E+01 0.310E+02 -.104E+02   -.322E-01 0.623E-01 0.687E-01
   0.284E+01 0.479E+02 0.117E+03   -.207E+02 -.353E+02 -.150E+03   0.179E+02 -.127E+02 0.323E+02   0.860E-02 -.209E-01 0.111E+00
   0.284E+01 -.479E+02 0.117E+03   -.207E+02 0.353E+02 -.150E+03   0.179E+02 0.127E+02 0.323E+02   0.860E-02 0.209E-01 0.111E+00
   -.134E+01 0.140E-11 0.554E+03   -.165E+02 0.205E-13 -.595E+03   0.178E+02 0.000E+00 0.415E+02   0.823E-02 0.226E-12 0.829E-01
   0.115E+02 -.262E+03 0.889E+03   -.156E+02 0.304E+03 -.909E+03   0.421E+01 -.429E+02 0.199E+02   -.898E-02 0.556E-01 0.158E-01
   0.115E+02 0.262E+03 0.889E+03   -.156E+02 -.304E+03 -.909E+03   0.421E+01 0.429E+02 0.199E+02   -.898E-02 -.556E-01 0.158E-01
   -.102E+02 0.319E+03 0.697E+03   0.947E+01 -.362E+03 -.694E+03   0.660E+00 0.440E+02 -.372E+01   0.227E-01 -.918E-02 0.404E-01
   -.102E+02 -.319E+03 0.697E+03   0.947E+01 0.362E+03 -.694E+03   0.660E+00 -.440E+02 -.372E+01   0.227E-01 0.918E-02 0.404E-01
   -.227E+03 -.753E+02 0.979E+03   0.266E+03 0.856E+02 -.101E+04   -.393E+02 -.102E+02 0.280E+02   0.571E-02 0.177E-01 -.181E-01
   -.227E+03 0.753E+02 0.979E+03   0.266E+03 -.856E+02 -.101E+04   -.393E+02 0.102E+02 0.280E+02   0.571E-02 -.177E-01 -.181E-01
   0.245E+03 -.626E+02 0.943E+03   -.287E+03 0.734E+02 -.969E+03   0.419E+02 -.108E+02 0.257E+02   -.435E-02 0.227E-01 -.204E-01
   0.245E+03 0.626E+02 0.943E+03   -.287E+03 -.734E+02 -.969E+03   0.419E+02 0.108E+02 0.257E+02   -.435E-02 -.227E-01 -.204E-01
   0.399E+02 0.199E+03 0.998E+03   -.487E+02 -.229E+03 -.103E+04   0.889E+01 0.305E+02 0.356E+02   -.238E-01 -.307E-01 -.301E-01
   0.399E+02 -.199E+03 0.998E+03   -.487E+02 0.229E+03 -.103E+04   0.889E+01 -.305E+02 0.356E+02   -.238E-01 0.307E-01 -.301E-01
   -.228E+03 0.113E+03 0.642E+03   0.269E+03 -.118E+03 -.640E+03   -.409E+02 0.489E+01 -.185E+01   0.529E-01 -.976E-02 0.776E-01
   -.228E+03 -.113E+03 0.642E+03   0.269E+03 0.118E+03 -.640E+03   -.409E+02 -.489E+01 -.185E+01   0.529E-01 0.976E-02 0.776E-01
   -.722E+00 -.195E+03 0.279E+03   0.274E+01 0.219E+03 -.251E+03   -.207E+01 -.240E+02 -.279E+02   0.106E-01 0.187E-01 0.985E-01
   -.722E+00 0.195E+03 0.279E+03   0.274E+01 -.219E+03 -.251E+03   -.207E+01 0.240E+02 -.279E+02   0.106E-01 -.187E-01 0.985E-01
   0.162E+03 0.111E+03 0.298E+03   -.187E+03 -.118E+03 -.266E+03   0.244E+02 0.667E+01 -.311E+02   -.406E-01 -.269E-02 0.122E+00
   0.162E+03 -.111E+03 0.298E+03   -.187E+03 0.118E+03 -.266E+03   0.244E+02 -.667E+01 -.311E+02   -.406E-01 0.269E-02 0.122E+00
   0.128E+02 -.249E-11 -.853E+03   -.416E+02 0.125E-13 0.831E+03   0.289E+02 0.000E+00 0.222E+02   -.184E+00 0.533E-12 0.537E-01
   0.438E+02 0.694E-12 -.820E+03   -.158E+02 0.722E-14 0.838E+03   -.281E+02 0.000E+00 -.175E+02   -.104E-01 -.937E-12 0.179E-01
   -.493E+02 0.140E-11 -.840E+03   0.256E+02 -.783E-14 0.813E+03   0.238E+02 0.000E+00 0.270E+02   0.162E-01 -.101E-11 0.117E-01
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   0.807E+02 0.531E-13 -.107E+03   -.885E+02 -.187E-14 0.109E+03   0.761E+01 0.000E+00 -.221E+01   0.208E-01 0.281E-12 0.300E-01
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   -.473E+02 -.303E+02 -.513E+02   0.510E+02 0.316E+02 0.463E+02   -.367E+01 -.116E+01 0.487E+01   -.928E-03 -.726E-02 0.902E-02
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   -.309E+02 0.352E+02 -.523E+02   0.342E+02 -.393E+02 0.586E+02   -.339E+01 0.416E+01 -.634E+01   0.344E-03 0.417E-02 0.192E-01
   0.367E+02 0.174E-12 -.479E+01   -.407E+02 0.307E-14 0.118E+02   0.395E+01 0.000E+00 -.704E+01   0.694E-03 0.552E-13 0.171E-01
   -.755E+02 0.708E-14 0.657E+02   0.834E+02 -.306E-14 -.639E+02   -.792E+01 0.000E+00 -.175E+01   -.124E-02 0.479E-13 0.146E-01
   -.323E+01 -.227E-12 -.225E+03   0.342E+01 -.101E-15 0.234E+03   -.138E+00 0.000E+00 -.842E+01   -.249E-01 0.587E-13 -.120E-01
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   -.717E+02 -.244E+02 -.479E+01   0.790E+02 0.255E+02 0.933E+01   -.708E+01 -.994E+00 -.462E+01   -.221E-02 -.623E-03 0.169E-01
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   0.580E+02 -.272E+02 -.198E+03   -.634E+02 0.303E+02 0.204E+03   0.550E+01 -.317E+01 -.552E+01   -.345E-02 0.907E-02 0.236E-02
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   0.750E+02 0.250E+02 -.167E+03   -.823E+02 -.274E+02 0.170E+03   0.726E+01 0.237E+01 -.296E+01   0.238E-01 -.175E-01 -.314E-02
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   -.427E+02 -.575E+02 -.156E+03   0.470E+02 0.626E+02 0.157E+03   -.440E+01 -.521E+01 -.129E+01   0.106E-01 0.280E-01 -.270E-02
   -.340E+02 0.842E+02 0.843E+02   0.380E+02 -.912E+02 -.860E+02   -.399E+01 0.686E+01 0.171E+01   0.377E-02 -.102E-02 0.156E-01
   -.340E+02 -.842E+02 0.843E+02   0.380E+02 0.912E+02 -.860E+02   -.399E+01 -.686E+01 0.171E+01   0.377E-02 0.102E-02 0.156E-01
   0.192E+02 0.968E+01 0.111E+03   -.229E+02 -.912E+01 -.116E+03   0.361E+01 -.636E+00 0.474E+01   0.780E-02 -.142E-02 0.209E-01
   0.192E+02 -.968E+01 0.111E+03   -.229E+02 0.912E+01 -.116E+03   0.361E+01 0.636E+00 0.474E+01   0.780E-02 0.142E-02 0.209E-01
   0.201E+02 -.106E-13 -.244E+02   -.224E+02 -.239E-14 0.288E+02   0.220E+01 0.000E+00 -.404E+01   0.180E-02 -.258E-12 0.115E-01
   0.754E+02 -.280E-12 -.315E+02   -.830E+02 -.972E-15 0.295E+02   0.770E+01 0.000E+00 0.192E+01   -.237E-02 -.223E-12 0.113E-01
 -----------------------------------------------------------------------------------------------
   0.462E+02 0.891E-10 -.302E+03   0.298E-12 0.428E-13 -.324E-11   -.461E+02 0.000E+00 0.295E+03   -.125E+00 -.195E-13 0.727E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.35233      8.02780      1.13571        -0.017289      0.000000      0.058223
      4.94932      8.02780      5.64386         0.000453      0.000000     -0.110370
      5.33337     12.94175      4.22262        -0.005280      0.018002      0.035710
      5.33337      3.11385      4.22262        -0.005280     -0.018002      0.035710
      0.61232      0.00000      5.38962        -0.041922      0.000000     -0.115659
      3.17647      0.00000      0.95629        -0.049731      0.000000     -0.113834
      2.69469      5.37240      1.64849        -0.036582      0.012790      0.010938
      2.69469     10.68320      1.64849        -0.036582     -0.012790      0.010938
      9.15669     11.76856      3.07856         0.053773     -0.037935      0.085708
      9.15669      4.28704      3.07856         0.053773      0.037935      0.085708
      1.06079     11.72890      8.64703         0.044159      0.091212     -0.076377
      1.06079      4.32670      8.64703         0.044159     -0.091212     -0.076377
      8.06022      0.00000      9.00487        -0.132082      0.000000     -0.091087
      3.12918      8.02780      9.21347         0.039098      0.000000     -0.129446
      5.90820     12.31947      8.26091        -0.084501      0.086571     -0.006148
      5.90820      3.73613      8.26091        -0.084501     -0.086571     -0.006148
      8.48792     13.38943      7.17483        -0.170300     -0.237478      0.025378
      8.48792      2.66617      7.17483        -0.170300      0.237478      0.025378
      3.64231     10.83270      7.51392        -0.068550     -0.163558     -0.029201
      3.64231      5.22290      7.51392        -0.068550      0.163558     -0.029201
      9.19123      5.27371      0.57155        -0.034166     -0.185805      0.458560
      9.19123     10.78189      0.57155        -0.034166      0.185805      0.458560
      4.80985      2.96221      0.80698        -0.119629      0.008696     -0.365874
      4.80985     13.09339      0.80698        -0.119629     -0.008696     -0.365874
      1.86606      8.02780      5.20256        -0.063885      0.000000      0.089795
      8.02130      8.02780      8.99674         0.104034      0.000000      0.070201
      2.88082     14.08911      6.35668         0.042121      0.005503     -0.011890
      2.88082      1.96649      6.35668         0.042121     -0.005503     -0.011890
      6.73486      0.00000      4.48916         0.139118      0.000000     -0.239369
      0.26457      0.00000      2.43206         0.017661      0.000000     -0.070272
      5.63847      6.15240      3.40213        -0.018422     -0.017346      0.015449
      5.63847      9.90320      3.40213        -0.018422      0.017346      0.015449
      3.99201     11.86528      8.56283        -0.056257     -0.001448      0.176453
      3.99201      4.19032      8.56283        -0.056257      0.001448      0.176453
      8.87712     12.15423      7.95787        -0.110255     -0.036288      0.072966
      8.87712      3.90137      7.95787        -0.110255      0.036288      0.072966
      6.99170     13.39094      7.08613         0.039701      0.015425     -0.062178
      6.99170      2.66466      7.08613         0.039701     -0.015425     -0.062178
      8.85586     14.57192      8.07329        -0.002455      0.086834      0.101913
      8.85586      1.48368      8.07329        -0.002455     -0.086834      0.101913
      3.95363      9.48361      8.11495         0.076945      0.056256     -0.035130
      3.95363      6.57199      8.11495         0.076945     -0.056256     -0.035130
      2.17550     10.91466      7.26730        -0.044058     -0.051708      0.057729
      2.17550      5.14094      7.26730        -0.044058      0.051708      0.057729
      9.15493     13.49453      5.91667         0.062365      0.082532     -0.135522
      9.15493      2.56107      5.91667         0.062365     -0.082532     -0.135522
      4.46372     11.03128      6.33237         0.113396      0.038154     -0.012915
      4.46372      5.02432      6.33237         0.113396     -0.038154     -0.012915
      1.42066      8.02780      8.13583        -0.019830      0.000000      0.049525
      7.98525     11.02874      4.76413        -0.011001     -0.031782     -0.032951
      7.98525      5.02686      4.76413        -0.011001      0.031782     -0.032951
      1.65426     13.62485      8.98612         0.050025     -0.037757      0.025424
      1.65426      2.43075      8.98612         0.050025      0.037757      0.025424
      6.42678     10.52705      8.90621        -0.064212     -0.097041     -0.011567
      6.42678      5.52855      8.90621        -0.064212      0.097041     -0.011567
      1.17283     10.86546      4.38861         0.074928      0.000976      0.063631
      1.17283      5.19014      4.38861         0.074928     -0.000976      0.063631
      3.20969      8.02780      2.22620         0.019706      0.000000      0.033321
      4.58854      4.33006      0.27919         0.098304     -0.250247      0.048489
      4.58854     11.72554      0.27919         0.098304      0.250247      0.048489
      9.18593      3.81760      0.98370        -0.065881      0.288016     -0.181387
      9.18593     12.23800      0.98370        -0.065881     -0.288016     -0.181387
      0.80904      5.58286     -0.18002         0.005648      0.089396     -0.119706
      0.80904     10.47274     -0.18002         0.005648     -0.089396     -0.119706
      7.96869      5.67288     -0.12273         0.040848      0.105763      0.006032
      7.96869     10.38272     -0.12273         0.040848     -0.105763      0.006032
      4.46765      1.95109     -0.21824         0.055099      0.148273      0.122354
      4.46765     14.10451     -0.21824         0.055099     -0.148273      0.122354
      6.24147      2.81125      1.19316         0.011530     -0.048099     -0.027673
      6.24147     13.24435      1.19316         0.011530      0.048099     -0.027673
      9.25326      5.98039      1.97363        -0.009919     -0.062985     -0.199401
      9.25326     10.07521      1.97363        -0.009919      0.062985     -0.199401
      3.94975      2.73332      2.03500        -0.151773     -0.020682      0.220798
      3.94975     13.32228      2.03500        -0.151773      0.020682      0.220798
      5.04741      8.02780     10.22295        -0.037704      0.000000      0.044340
      6.50788      0.00000     10.15259        -0.051058      0.000000     -0.259182
     -0.21151      0.00000     10.52372         0.105749      0.000000      0.217671
      1.06912      2.90622      3.09885        -0.007283     -0.086269      0.064157
      1.06912     13.14938      3.09885        -0.007283      0.086269      0.064157
      6.02810     13.31974     10.03367        -0.070423      0.015319      0.017137
      6.02810      2.73586     10.03367        -0.070423     -0.015319      0.017137
      0.89994     10.64622     10.33109         0.045439     -0.139379      0.041125
      0.89994      5.40938     10.33109         0.045439      0.139379      0.041125
      7.79995      2.74407      3.12491         0.163329     -0.091891      0.116528
      7.79995     13.31153      3.12491         0.163329      0.091891      0.116528
      5.21582      0.00000      7.01073         0.056465      0.000000      0.064684
      1.47738      8.02780      7.12346         0.051414      0.000000      0.054942
      0.47293      8.02780      8.39754        -0.059083      0.000000      0.042761
      7.18522     10.53707      4.37272         0.037465     -0.037288     -0.092605
      7.18522      5.51853      4.37272         0.037465      0.037288     -0.092605
      8.53965     10.36373      5.20631         0.034598     -0.036891     -0.105747
      8.53965      5.69187      5.20631         0.034598      0.036891     -0.105747
      2.23720     13.81910      8.15457         0.041799      0.063152     -0.059470
      2.23720      2.23650      8.15457         0.041799     -0.063152     -0.059470
      0.82799     14.12566      8.77142        -0.060895      0.129350     -0.029128
      0.82799      1.92994      8.77142        -0.060895     -0.129350     -0.029128
      7.16778      9.88453      8.74327        -0.011892      0.071123      0.065049
      7.16778      6.17107      8.74327        -0.011892     -0.071123      0.065049
      5.60801      9.96838      8.89242         0.076914      0.004808     -0.003733
      5.60801      6.08722      8.89242         0.076914     -0.004808     -0.003733
      1.36014      9.90592      4.56744        -0.068018      0.095047     -0.057054
      1.36014      6.14968      4.56744        -0.068018     -0.095047     -0.057054
      1.57518     11.33993      5.14030        -0.057826     -0.008186     -0.042306
      1.57518      4.71567      5.14030        -0.057826      0.008186     -0.042306
      2.75621      8.02780      3.09351        -0.016452      0.000000     -0.000408
      4.16213      8.02780      2.46389        -0.088334      0.000000      0.014009
      5.08716      8.02780     11.19401         0.009060      0.000000      0.088342
      5.98385      8.02780      9.88333         0.033908      0.000000      0.090607
      5.28687      0.00000      7.97350        -0.011918      0.000000      0.133442
     -0.43134      0.00000     11.47163         0.078929      0.000000     -0.083627
      5.56614      0.00000      9.93851        -0.254119      0.000000     -0.017449
      0.75680      0.00000     10.42108        -0.024955      0.000000      0.092409
      1.87156      2.77655      3.62571         0.131454     -0.033943     -0.055803
      1.87156     13.27905      3.62571         0.131454      0.033943     -0.055803
      0.92040      2.08064      2.57623         0.054116     -0.070389      0.034327
      0.92040     13.97496      2.57623         0.054116      0.070389      0.034327
      5.38758     12.97325     10.67924         0.036335      0.068709      0.040008
      5.38758      3.08235     10.67924         0.036335     -0.068709      0.040008
      6.17715     14.28886     10.22373         0.194438      0.042731     -0.014303
      6.17715      1.76674     10.22373         0.194438     -0.042731     -0.014303
      0.03372     10.35231     10.68223         0.040612     -0.032768     -0.077974
      0.03372      5.70329     10.68223         0.040612      0.032768     -0.077974
      1.53145      9.87470     10.51091        -0.111961      0.059071     -0.042236
      1.53145      6.18090     10.51091        -0.111961     -0.059071     -0.042236
      8.28196      1.91775      2.91037        -0.026733     -0.039248      0.079142
      8.28196     14.13785      2.91037        -0.026733      0.039248      0.079142
      7.16896      2.83857      2.31336        -0.036318     -0.052561     -0.203620
      7.16896     13.21703      2.31336        -0.036318      0.052561     -0.203620
      6.10642      0.00000      5.63890        -0.099066      0.000000      0.332036
      4.24898      0.00000      6.80120         0.070332      0.000000     -0.031821
 -----------------------------------------------------------------------------------
    total drift:                               -0.003489      0.000000      0.011397


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.5607526154 eV

  energy  without entropy=     -665.4881272860  energy(sigma->0) =     -665.52443995
 
 d Force = 0.6305657E-01[ 0.446E-01, 0.815E-01]  d Energy = 0.6263506E-01 0.422E-03
 d Force = 0.1177516E+03[ 0.118E+03, 0.118E+03]  d Ewald  = 0.1177518E+03-0.178E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.062635  1 .order   -0.063057   -0.081525   -0.044589
  (g-gl).g = 0.247E+00      g.g   = 0.230E+00  gl.gl    = 0.234E+00
 g(Force)  = 0.230E+00   g(Stress)= 0.000E+00 ortho     = 0.600E-02
 gamma     =   1.05284
 trial     =   0.34547
 opt step  =   0.76251  (harmonic =   0.76251) maximal distance =0.03447113
 next E    =  -665.588087   (d E  =  -0.08997)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1124451E-01  (-0.2720917E+01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6299648 magnetization 

  free energy =  -0.657129528769E+03  energy without entropy=  -0.657062217606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4788801E+00  (-0.5390273E+00)
 number of electron     559.9999971 magnetization 
 augmentation part       34.4665350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2124
  0.2124

  free energy =  -0.657608408871E+03  energy without entropy=  -0.657552420312E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.4032170E+00  (-0.1692815E+00)
 number of electron     559.9999974 magnetization 
 augmentation part       34.7418731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3043
  0.4317  0.1770

  free energy =  -0.657205191839E+03  energy without entropy=  -0.657154452058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6321631E-01  (-0.1764150E+00)
 number of electron     559.9999973 magnetization 
 augmentation part       34.4615630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3878
  0.9026  0.1305  0.1305

  free energy =  -0.657268408148E+03  energy without entropy=  -0.657208833491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.8392328E-01  (-0.7970755E-01)
 number of electron     559.9999973 magnetization 
 augmentation part       34.5997109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5850
  1.0479  1.0479  0.1222  0.1222

  free energy =  -0.657184484867E+03  energy without entropy=  -0.657112460179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1810443E-01  (-0.6589043E-01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.5755665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5688
  1.3241  0.9238  0.3552  0.1205  0.1205

  free energy =  -0.657202589293E+03  energy without entropy=  -0.657133685446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1702887E-01  (-0.3759323E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6211321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6580
  1.9081  0.9383  0.1210  0.1210  0.4297  0.4297

  free energy =  -0.657185560427E+03  energy without entropy=  -0.657119590823E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.8152072E-02  (-0.3883783E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6399756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7017
  2.1644  0.9616  0.5958  0.5958  0.1210  0.1210  0.3520

  free energy =  -0.657177408355E+03  energy without entropy=  -0.657110010176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.7798693E-03  (-0.7747881E-03)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6399756 magnetization 

  free energy =  -0.657176628486E+03  energy without entropy=  -0.657104394024E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4339       2 -39.2988       3 -38.5665       4 -38.5665       5 -39.1210
       6 -37.6441       7 -37.2633       8 -37.2633       9 -41.9782      10 -41.9782
      11 -44.9264      12 -44.9264      13 -45.0637      14 -44.4108      15 -44.9464
      16 -44.9464      17-100.0978      18-100.0978      19-100.0698      20-100.0698
      21 -96.2245      22 -96.2245      23 -96.2268      24 -96.2268      25 -97.5332
      26 -98.6354      27 -97.1339      28 -97.1339      29 -98.4375      30 -96.2359
      31 -96.0696      32 -96.0696      33 -79.7306      34 -79.7306      35 -79.8566
      36 -79.8566      37 -79.8550      38 -79.8550      39 -80.0703      40 -80.0703
      41 -79.8028      42 -79.8028      43 -79.8860      44 -79.8860      45 -79.2122
      46 -79.2122      47 -79.3450      48 -79.3450      49 -79.7579      50 -78.5222
      51 -78.5222      52 -80.1215      53 -80.1215      54 -80.5805      55 -80.5805
      56 -78.7057      57 -78.7057      58 -77.5455      59 -75.9620      60 -75.9620
      61 -76.0776      62 -76.0776      63 -75.9429      64 -75.9429      65 -75.9396
      66 -75.9396      67 -75.8819      68 -75.8819      69 -76.2154      70 -76.2154
      71 -75.9969      72 -75.9969      73 -76.0017      74 -76.0017      75 -80.8205
      76 -79.7295      77 -82.1357      78 -78.4913      79 -78.4913      80 -81.2652
      81 -81.2652      82 -81.3673      83 -81.3673      84 -77.5619      85 -77.5619
      86 -79.5285      87 -42.5852      88 -43.3903      89 -41.2696      90 -41.2696
      91 -42.6812      92 -42.6812      93 -42.6074      94 -42.6074      95 -43.7719
      96 -43.7719      97 -43.8123      98 -43.8123      99 -44.0376     100 -44.0376
     101 -42.0241     102 -42.0241     103 -42.6722     104 -42.6722     105 -41.5428
     106 -41.3418     107 -44.6531     108 -44.0985     109 -44.0104     110 -45.7588
     111 -44.5985     112 -45.9359     113 -42.5041     114 -42.5041     115 -41.7333
     116 -41.7333     117 -45.1737     118 -45.1737     119 -44.3238     120 -44.3238
     121 -44.9908     122 -44.9908     123 -44.1349     124 -44.1349     125 -41.5288
     126 -41.5288     127 -40.1605     128 -40.1605     129 -41.7970     130 -42.7515
 
 
 
 E-fermi :  -2.1599     XC(G=0):  -4.2371     alpha+bet : -3.1975

 Fermi energy:        -2.1599259390

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0227      2.00000
      2     -31.8446      2.00000
      3     -31.2901      2.00000
      4     -31.2900      2.00000
      5     -30.3636      2.00000
      6     -30.1429      2.00000
      7     -30.0041      2.00000
      8     -30.0033      2.00000
      9     -28.5668      2.00000
     10     -28.5613      2.00000
     11     -28.5430      2.00000
     12     -28.5369      2.00000
     13     -26.7355      2.00000
     14     -25.8748      2.00000
     15     -25.8413      2.00000
     16     -25.8245      2.00000
     17     -25.8231      2.00000
     18     -25.4474      2.00000
     19     -25.2233      2.00000
     20     -25.1767      2.00000
     21     -24.8071      2.00000
     22     -24.8001      2.00000
     23     -24.6929      2.00000
     24     -24.6910      2.00000
     25     -24.6673      2.00000
     26     -24.6650      2.00000
     27     -24.5407      2.00000
     28     -24.5349      2.00000
     29     -24.4823      2.00000
     30     -24.4816      2.00000
     31     -24.3522      2.00000
     32     -24.3034      2.00000
     33     -24.2941      2.00000
     34     -24.2907      2.00000
     35     -24.2528      2.00000
     36     -24.2192      2.00000
     37     -24.2149      2.00000
     38     -24.2139      2.00000
     39     -24.1999      2.00000
     40     -24.1924      2.00000
     41     -23.7452      2.00000
     42     -23.4328      2.00000
     43     -23.4285      2.00000
     44     -23.1368      2.00000
     45     -23.1352      2.00000
     46     -23.0855      2.00000
     47     -23.0836      2.00000
     48     -22.2966      2.00000
     49     -22.2860      2.00000
     50     -22.2844      2.00000
     51     -20.7398      2.00000
     52     -20.7375      2.00000
     53     -20.6468      2.00000
     54     -20.6449      2.00000
     55     -20.5466      2.00000
     56     -20.5450      2.00000
     57     -20.4326      2.00000
     58     -20.4277      2.00000
     59     -20.3707      2.00000
     60     -20.3679      2.00000
     61     -20.0421      2.00000
     62     -20.0397      2.00000
     63     -18.6174      2.00000
     64     -18.2177      2.00000
     65     -17.2104      2.00000
     66     -16.7671      2.00000
     67     -16.7009      2.00000
     68     -15.9310      2.00000
     69     -15.9143      2.00000
     70     -15.8343      2.00000
     71     -15.5723      2.00000
     72     -15.3750      2.00000
     73     -15.3457      2.00000
     74     -15.3429      2.00000
     75     -15.3292      2.00000
     76     -15.1949      2.00000
     77     -14.8297      2.00000
     78     -14.8240      2.00000
     79     -14.8009      2.00000
     80     -14.7866      2.00000
     81     -14.7773      2.00000
     82     -14.7655      2.00000
     83     -14.7561      2.00000
     84     -14.5163      2.00000
     85     -14.3625      2.00000
     86     -14.3323      2.00000
     87     -14.1689      2.00000
     88     -13.9397      2.00000
     89     -13.9204      2.00000
     90     -13.8379      2.00000
     91     -13.8166      2.00000
     92     -13.7406      2.00000
     93     -13.6807      2.00000
     94     -13.6502      2.00000
     95     -13.5784      2.00000
     96     -13.5679      2.00000
     97     -13.5672      2.00000
     98     -13.5397      2.00000
     99     -13.5393      2.00000
    100     -13.5278      2.00000
    101     -13.5225      2.00000
    102     -13.4952      2.00000
    103     -13.4866      2.00000
    104     -13.3886      2.00000
    105     -13.1235      2.00000
    106     -13.0069      2.00000
    107     -12.5388      2.00000
    108     -12.4107      2.00000
    109     -12.3718      2.00000
    110     -12.2868      2.00000
    111     -12.2420      2.00000
    112     -12.1350      2.00000
    113     -12.1132      2.00000
    114     -11.9887      2.00000
    115     -11.9792      2.00000
    116     -11.8071      2.00000
    117     -11.7461      2.00000
    118     -11.7411      2.00000
    119     -11.6394      2.00000
    120     -11.4461      2.00000
    121     -11.3237      2.00000
    122     -11.1549      2.00000
    123     -11.1481      2.00000
    124     -11.0731      2.00000
    125     -11.0608      2.00000
    126     -11.0409      2.00000
    127     -11.0210      2.00000
    128     -11.0093      2.00000
    129     -11.0080      2.00000
    130     -10.9696      2.00000
    131     -10.9672      2.00000
    132     -10.9305      2.00000
    133     -10.7808      2.00000
    134     -10.7628      2.00000
    135     -10.7084      2.00000
    136     -10.7018      2.00000
    137     -10.3859      2.00000
    138     -10.2796      2.00000
    139     -10.2044      2.00000
    140     -10.1019      2.00000
    141     -10.0947      2.00000
    142     -10.0870      2.00000
    143     -10.0580      2.00000
    144      -9.7903      2.00000
    145      -9.7571      2.00000
    146      -9.7408      2.00000
    147      -9.5107      2.00000
    148      -9.5058      2.00000
    149      -9.1463      2.00000
    150      -9.1451      2.00000
    151      -8.8944      2.00000
    152      -8.8647      2.00000
    153      -8.8025      2.00000
    154      -8.7620      2.00000
    155      -8.7344      2.00000
    156      -8.6912      2.00000
    157      -8.5924      2.00000
    158      -8.5820      2.00000
    159      -8.4740      2.00000
    160      -8.4674      2.00000
    161      -8.4426      2.00000
    162      -8.3410      2.00000
    163      -8.3222      2.00000
    164      -8.3011      2.00000
    165      -8.2698      2.00000
    166      -8.2603      2.00000
    167      -8.2264      2.00000
    168      -8.1643      2.00000
    169      -8.1621      2.00000
    170      -8.1143      2.00000
    171      -8.1120      2.00000
    172      -8.0544      2.00000
    173      -8.0329      2.00000
    174      -8.0319      2.00000
    175      -7.9954      2.00000
    176      -7.9641      2.00000
    177      -7.9026      2.00000
    178      -7.8993      2.00000
    179      -7.8532      2.00000
    180      -7.6755      2.00000
    181      -7.6458      2.00000
    182      -7.6235      2.00000
    183      -7.5945      2.00000
    184      -7.5754      2.00000
    185      -7.5664      2.00000
    186      -7.5231      2.00000
    187      -7.5040      2.00000
    188      -7.4548      2.00000
    189      -7.4358      2.00000
    190      -7.4314      2.00000
    191      -7.3909      2.00000
    192      -7.3868      2.00000
    193      -7.3588      2.00000
    194      -7.3444      2.00000
    195      -7.3436      2.00000
    196      -7.2847      2.00000
    197      -7.2696      2.00000
    198      -7.2643      2.00000
    199      -7.2302      2.00000
    200      -6.6687      2.00000
    201      -6.6627      2.00000
    202      -6.6129      2.00000
    203      -6.6112      2.00000
    204      -6.5345      2.00000
    205      -6.5298      2.00000
    206      -6.4650      2.00000
    207      -6.4422      2.00000
    208      -6.4164      2.00000
    209      -6.3104      2.00000
    210      -6.2919      2.00000
    211      -6.2389      2.00000
    212      -6.1771      2.00000
    213      -6.1530      2.00000
    214      -6.1342      2.00000
    215      -6.0965      2.00000
    216      -6.0921      2.00000
    217      -6.0568      2.00000
    218      -6.0096      2.00000
    219      -6.0066      2.00000
    220      -5.9757      2.00000
    221      -5.9480      2.00000
    222      -5.7810      2.00000
    223      -5.6752      2.00000
    224      -5.5627      2.00000
    225      -5.5369      2.00000
    226      -5.4468      2.00000
    227      -5.3960      2.00000
    228      -5.3482      2.00000
    229      -5.2810      2.00000
    230      -5.2345      2.00000
    231      -5.1843      2.00000
    232      -5.1545      2.00000
    233      -5.1019      2.00000
    234      -5.0599      2.00000
    235      -5.0494      2.00000
    236      -4.8473      2.00000
    237      -4.7721      2.00000
    238      -4.7487      2.00000
    239      -4.6868      2.00000
    240      -4.6713      2.00000
    241      -4.6010      2.00000
    242      -4.5516      2.00000
    243      -4.5119      2.00000
    244      -4.5027      2.00000
    245      -4.4859      2.00000
    246      -4.4739      2.00000
    247      -4.3946      2.00000
    248      -4.3811      2.00000
    249      -4.3459      2.00000
    250      -4.3092      2.00000
    251      -4.2490      2.00000
    252      -4.2002      2.00000
    253      -4.1464      2.00000
    254      -4.1375      2.00000
    255      -4.1193      2.00000
    256      -4.0940      2.00000
    257      -4.0573      2.00000
    258      -4.0351      2.00000
    259      -4.0160      2.00000
    260      -3.9970      2.00000
    261      -3.9353      2.00000
    262      -3.9047      2.00000
    263      -3.8618      2.00000
    264      -3.8333      2.00000
    265      -3.7804      2.00000
    266      -3.7438      2.00000
    267      -3.6815      2.00000
    268      -3.5553      2.00000
    269      -2.6088      2.00000
    270      -2.5727      2.00000
    271      -2.3857      2.00000
    272      -2.3796      2.00000
    273      -2.3429      2.00000
    274      -2.3377      2.00000
    275      -2.2887      1.99973
    276      -2.2666      1.99744
    277      -2.2371      1.97089
    278      -2.2336      1.96290
    279      -2.2211      1.91620
    280      -2.1810      1.44906
    281      -2.1685      1.19144
    282      -1.4181      0.00000
    283      -0.7417      0.00000
    284      -0.3458      0.00000
    285      -0.0765      0.00000
    286       0.1978      0.00000
    287       0.2162      0.00000
    288       0.4072      0.00000
    289       0.6852      0.00000
    290       0.7802      0.00000
    291       0.9655      0.00000
    292       1.0150      0.00000
    293       1.0358      0.00000
    294       1.4635      0.00000
    295       1.5455      0.00000
    296       1.6142      0.00000
    297       1.8549      0.00000
    298       1.8948      0.00000
    299       1.8988      0.00000
    300       1.9743      0.00000
    301       2.0108      0.00000
    302       2.0495      0.00000
    303       2.0738      0.00000
    304       2.1038      0.00000
    305       2.2212      0.00000
    306       2.3229      0.00000
    307       2.3880      0.00000
    308       2.4203      0.00000
    309       2.4386      0.00000
    310       2.4743      0.00000
    311       2.5738      0.00000
    312       2.5835      0.00000
    313       2.7271      0.00000
    314       2.7381      0.00000
    315       2.8129      0.00000
    316       2.8548      0.00000
    317       2.9515      0.00000
    318       2.9766      0.00000
    319       2.9849      0.00000
    320       2.9890      0.00000
    321       3.0324      0.00000
    322       3.0635      0.00000
    323       3.1556      0.00000
    324       3.1572      0.00000
    325       3.2218      0.00000
    326       3.2223      0.00000
    327       3.2641      0.00000
    328       3.3086      0.00000
    329       3.3112      0.00000
    330       3.3699      0.00000
    331       3.4037      0.00000
    332       3.4605      0.00000
    333       3.4652      0.00000
    334       3.5022      0.00000
    335       3.5983      0.00000
    336       3.6375      0.00000
    337       3.6434      0.00000
    338       3.6934      0.00000
    339       3.7092      0.00000
    340       3.7339      0.00000
    341       3.8034      0.00000
    342       3.8396      0.00000
    343       3.8429      0.00000
    344       3.9095      0.00000
    345       3.9348      0.00000
    346       3.9529      0.00000
    347       3.9642      0.00000
    348       3.9910      0.00000
    349       4.0666      0.00000
    350       4.0812      0.00000
    351       4.1032      0.00000
    352       4.2173      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0227      2.00000
      2     -31.8446      2.00000
      3     -31.2901      2.00000
      4     -31.2900      2.00000
      5     -30.3636      2.00000
      6     -30.1429      2.00000
      7     -30.0041      2.00000
      8     -30.0033      2.00000
      9     -28.5650      2.00000
     10     -28.5595      2.00000
     11     -28.5448      2.00000
     12     -28.5387      2.00000
     13     -26.7355      2.00000
     14     -25.8748      2.00000
     15     -25.8413      2.00000
     16     -25.8246      2.00000
     17     -25.8231      2.00000
     18     -25.4473      2.00000
     19     -25.2234      2.00000
     20     -25.1768      2.00000
     21     -24.8075      2.00000
     22     -24.8003      2.00000
     23     -24.6940      2.00000
     24     -24.6921      2.00000
     25     -24.6661      2.00000
     26     -24.6638      2.00000
     27     -24.5400      2.00000
     28     -24.5345      2.00000
     29     -24.4820      2.00000
     30     -24.4813      2.00000
     31     -24.3510      2.00000
     32     -24.3052      2.00000
     33     -24.2931      2.00000
     34     -24.2877      2.00000
     35     -24.2458      2.00000
     36     -24.2233      2.00000
     37     -24.2190      2.00000
     38     -24.2164      2.00000
     39     -24.2005      2.00000
     40     -24.1924      2.00000
     41     -23.7452      2.00000
     42     -23.4328      2.00000
     43     -23.4286      2.00000
     44     -23.1369      2.00000
     45     -23.1353      2.00000
     46     -23.0859      2.00000
     47     -23.0840      2.00000
     48     -22.2965      2.00000
     49     -22.2852      2.00000
     50     -22.2835      2.00000
     51     -20.7398      2.00000
     52     -20.7376      2.00000
     53     -20.6469      2.00000
     54     -20.6449      2.00000
     55     -20.5468      2.00000
     56     -20.5452      2.00000
     57     -20.4327      2.00000
     58     -20.4278      2.00000
     59     -20.3708      2.00000
     60     -20.3680      2.00000
     61     -20.0421      2.00000
     62     -20.0396      2.00000
     63     -18.6174      2.00000
     64     -18.2178      2.00000
     65     -17.2105      2.00000
     66     -16.7672      2.00000
     67     -16.7007      2.00000
     68     -15.9308      2.00000
     69     -15.9141      2.00000
     70     -15.8342      2.00000
     71     -15.5722      2.00000
     72     -15.3745      2.00000
     73     -15.3469      2.00000
     74     -15.3427      2.00000
     75     -15.3291      2.00000
     76     -15.1958      2.00000
     77     -14.8268      2.00000
     78     -14.8231      2.00000
     79     -14.8027      2.00000
     80     -14.7864      2.00000
     81     -14.7762      2.00000
     82     -14.7654      2.00000
     83     -14.7568      2.00000
     84     -14.5131      2.00000
     85     -14.3573      2.00000
     86     -14.3377      2.00000
     87     -14.1709      2.00000
     88     -13.9396      2.00000
     89     -13.9259      2.00000
     90     -13.8383      2.00000
     91     -13.8166      2.00000
     92     -13.7411      2.00000
     93     -13.6808      2.00000
     94     -13.6515      2.00000
     95     -13.5761      2.00000
     96     -13.5669      2.00000
     97     -13.5668      2.00000
     98     -13.5435      2.00000
     99     -13.5429      2.00000
    100     -13.5316      2.00000
    101     -13.5216      2.00000
    102     -13.4955      2.00000
    103     -13.4864      2.00000
    104     -13.3902      2.00000
    105     -13.1147      2.00000
    106     -12.9785      2.00000
    107     -12.5347      2.00000
    108     -12.4176      2.00000
    109     -12.3778      2.00000
    110     -12.3317      2.00000
    111     -12.2426      2.00000
    112     -12.1440      2.00000
    113     -12.1207      2.00000
    114     -11.9640      2.00000
    115     -11.9068      2.00000
    116     -11.8018      2.00000
    117     -11.7979      2.00000
    118     -11.7647      2.00000
    119     -11.6341      2.00000
    120     -11.4426      2.00000
    121     -11.3227      2.00000
    122     -11.1516      2.00000
    123     -11.1351      2.00000
    124     -11.0808      2.00000
    125     -11.0443      2.00000
    126     -11.0244      2.00000
    127     -11.0230      2.00000
    128     -11.0134      2.00000
    129     -11.0048      2.00000
    130     -10.9719      2.00000
    131     -10.9638      2.00000
    132     -10.8764      2.00000
    133     -10.8057      2.00000
    134     -10.7970      2.00000
    135     -10.7387      2.00000
    136     -10.7250      2.00000
    137     -10.3866      2.00000
    138     -10.2932      2.00000
    139     -10.2055      2.00000
    140     -10.1065      2.00000
    141     -10.0951      2.00000
    142     -10.0895      2.00000
    143     -10.0577      2.00000
    144      -9.7916      2.00000
    145      -9.7613      2.00000
    146      -9.7067      2.00000
    147      -9.5100      2.00000
    148      -9.4994      2.00000
    149      -9.0587      2.00000
    150      -9.0443      2.00000
    151      -8.9136      2.00000
    152      -8.8844      2.00000
    153      -8.8609      2.00000
    154      -8.7950      2.00000
    155      -8.7903      2.00000
    156      -8.6788      2.00000
    157      -8.6387      2.00000
    158      -8.5796      2.00000
    159      -8.5136      2.00000
    160      -8.4725      2.00000
    161      -8.4519      2.00000
    162      -8.3354      2.00000
    163      -8.2934      2.00000
    164      -8.2708      2.00000
    165      -8.2179      2.00000
    166      -8.2129      2.00000
    167      -8.2059      2.00000
    168      -8.1867      2.00000
    169      -8.1566      2.00000
    170      -8.1472      2.00000
    171      -8.1457      2.00000
    172      -8.0596      2.00000
    173      -8.0550      2.00000
    174      -8.0318      2.00000
    175      -7.9512      2.00000
    176      -7.9492      2.00000
    177      -7.9071      2.00000
    178      -7.9036      2.00000
    179      -7.8428      2.00000
    180      -7.6807      2.00000
    181      -7.6648      2.00000
    182      -7.6304      2.00000
    183      -7.6170      2.00000
    184      -7.5305      2.00000
    185      -7.5297      2.00000
    186      -7.5125      2.00000
    187      -7.4971      2.00000
    188      -7.4616      2.00000
    189      -7.4524      2.00000
    190      -7.4448      2.00000
    191      -7.4030      2.00000
    192      -7.3829      2.00000
    193      -7.3563      2.00000
    194      -7.3467      2.00000
    195      -7.3452      2.00000
    196      -7.2879      2.00000
    197      -7.2709      2.00000
    198      -7.2644      2.00000
    199      -7.2324      2.00000
    200      -6.6552      2.00000
    201      -6.6523      2.00000
    202      -6.6218      2.00000
    203      -6.6103      2.00000
    204      -6.5444      2.00000
    205      -6.5443      2.00000
    206      -6.5197      2.00000
    207      -6.4345      2.00000
    208      -6.3888      2.00000
    209      -6.3547      2.00000
    210      -6.2637      2.00000
    211      -6.2381      2.00000
    212      -6.1901      2.00000
    213      -6.1580      2.00000
    214      -6.1406      2.00000
    215      -6.1082      2.00000
    216      -6.0888      2.00000
    217      -6.0541      2.00000
    218      -5.9905      2.00000
    219      -5.9849      2.00000
    220      -5.9769      2.00000
    221      -5.9476      2.00000
    222      -5.7822      2.00000
    223      -5.6727      2.00000
    224      -5.5689      2.00000
    225      -5.5247      2.00000
    226      -5.4165      2.00000
    227      -5.3686      2.00000
    228      -5.3488      2.00000
    229      -5.2863      2.00000
    230      -5.2367      2.00000
    231      -5.1857      2.00000
    232      -5.1490      2.00000
    233      -5.0932      2.00000
    234      -5.0587      2.00000
    235      -5.0447      2.00000
    236      -4.8743      2.00000
    237      -4.7674      2.00000
    238      -4.7628      2.00000
    239      -4.7014      2.00000
    240      -4.6617      2.00000
    241      -4.6081      2.00000
    242      -4.5780      2.00000
    243      -4.5519      2.00000
    244      -4.4976      2.00000
    245      -4.4959      2.00000
    246      -4.4825      2.00000
    247      -4.4203      2.00000
    248      -4.3849      2.00000
    249      -4.3476      2.00000
    250      -4.2960      2.00000
    251      -4.2253      2.00000
    252      -4.2008      2.00000
    253      -4.1402      2.00000
    254      -4.1378      2.00000
    255      -4.1229      2.00000
    256      -4.0977      2.00000
    257      -4.0719      2.00000
    258      -4.0461      2.00000
    259      -3.9968      2.00000
    260      -3.9713      2.00000
    261      -3.9694      2.00000
    262      -3.9085      2.00000
    263      -3.8712      2.00000
    264      -3.8270      2.00000
    265      -3.7817      2.00000
    266      -3.7402      2.00000
    267      -3.6817      2.00000
    268      -3.5538      2.00000
    269      -2.6095      2.00000
    270      -2.5730      2.00000
    271      -2.3544      2.00000
    272      -2.3518      2.00000
    273      -2.3483      2.00000
    274      -2.3475      2.00000
    275      -2.2956      1.99988
    276      -2.2697      1.99809
    277      -2.2233      1.92698
    278      -2.2119      1.85854
    279      -2.1950      1.67924
    280      -2.1809      1.44744
    281      -2.1415      0.60217
    282      -1.1449      0.00000
    283      -0.8591      0.00000
    284      -0.5783      0.00000
    285      -0.4123      0.00000
    286      -0.1042      0.00000
    287       0.4667      0.00000
    288       0.6747      0.00000
    289       0.7863      0.00000
    290       0.9336      0.00000
    291       1.0040      0.00000
    292       1.0064      0.00000
    293       1.3164      0.00000
    294       1.5160      0.00000
    295       1.5304      0.00000
    296       1.5533      0.00000
    297       1.5885      0.00000
    298       1.6809      0.00000
    299       1.7912      0.00000
    300       1.9074      0.00000
    301       1.9720      0.00000
    302       2.1283      0.00000
    303       2.1550      0.00000
    304       2.2279      0.00000
    305       2.3241      0.00000
    306       2.3787      0.00000
    307       2.4227      0.00000
    308       2.5029      0.00000
    309       2.5226      0.00000
    310       2.5583      0.00000
    311       2.7143      0.00000
    312       2.7425      0.00000
    313       2.7644      0.00000
    314       2.7759      0.00000
    315       2.7922      0.00000
    316       2.8438      0.00000
    317       2.8909      0.00000
    318       2.9207      0.00000
    319       2.9542      0.00000
    320       3.0474      0.00000
    321       3.0576      0.00000
    322       3.1087      0.00000
    323       3.1240      0.00000
    324       3.1470      0.00000
    325       3.1867      0.00000
    326       3.1947      0.00000
    327       3.2225      0.00000
    328       3.2492      0.00000
    329       3.2974      0.00000
    330       3.3595      0.00000
    331       3.3741      0.00000
    332       3.4321      0.00000
    333       3.4694      0.00000
    334       3.5168      0.00000
    335       3.5433      0.00000
    336       3.5851      0.00000
    337       3.5997      0.00000
    338       3.6823      0.00000
    339       3.6892      0.00000
    340       3.7219      0.00000
    341       3.7281      0.00000
    342       3.8118      0.00000
    343       3.8425      0.00000
    344       3.8553      0.00000
    345       3.8764      0.00000
    346       3.9404      0.00000
    347       3.9592      0.00000
    348       4.0078      0.00000
    349       4.0304      0.00000
    350       4.0605      0.00000
    351       4.0785      0.00000
    352       4.1120      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.317  -0.000  -0.001   0.003  -0.000  -0.001   0.003
 -0.317  -1.850  -0.000  -0.001   0.004  -0.000  -0.001   0.004
 -0.000  -0.000 -17.284  -0.000   0.000 -17.019  -0.000   0.000
 -0.001  -0.001  -0.000 -17.299  -0.001  -0.000 -17.034  -0.001
  0.003   0.004   0.000  -0.001 -17.303   0.000  -0.001 -17.037
 -0.000  -0.000 -17.019  -0.000   0.000 -16.750  -0.000   0.000
 -0.001  -0.001  -0.000 -17.034  -0.001  -0.000 -16.765  -0.001
  0.003   0.004   0.000  -0.001 -17.037   0.000  -0.001 -16.768
  0.000   0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.003  -0.001   0.000  -0.001  -0.002   0.000  -0.001  -0.002
 -0.001  -0.000  -0.000   0.004  -0.001  -0.000   0.004  -0.001
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.018   0.064   0.000   0.018  -0.065   0.000   0.000   0.002   0.001   0.005
 -0.007   0.180   0.000   0.022  -0.184   0.000  -0.012   0.144   0.000   0.000  -0.009  -0.007  -0.017
  0.000   0.000   3.901   0.000   0.000  -1.773   0.000   0.000  -0.070   0.047   0.000   0.000   0.000
 -0.018   0.022   0.000   2.669  -0.199   0.000  -0.723   0.182   0.000   0.000  -0.004  -0.019  -0.038
  0.064  -0.184   0.000  -0.199   2.499   0.000   0.183  -0.591   0.000   0.000   0.028  -0.023   0.002
  0.000   0.000  -1.773   0.000   0.000   1.661   0.000   0.000   0.057  -0.040   0.000   0.000   0.000
  0.018  -0.012   0.000  -0.723   0.183   0.000   0.787  -0.167   0.000   0.000   0.006   0.011   0.033
 -0.065   0.144   0.000   0.182  -0.591   0.000  -0.167   0.691   0.000   0.000  -0.022   0.022  -0.008
  0.000   0.000  -0.070   0.000   0.000   0.057   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.047   0.000   0.000  -0.040   0.000   0.000  -0.002   0.008   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.004   0.028   0.000   0.006  -0.022   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.007   0.000  -0.019  -0.023   0.000   0.011   0.022   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.017   0.000  -0.038   0.002   0.000   0.033  -0.008   0.000   0.000   0.001   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196048
  Edisp (eV):   -8.41130

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   91954.87123 90306.11661************    -0.00000    -0.00000   135.37083
  Hartree101032.44544100079.68790-88727.94277    -0.00000    -0.00000   197.70226
  E(xc)   -2501.89751 -2505.35352 -2505.12709    -0.00000    -0.00000     1.02152
  Local  ************************183133.51453    -0.00000     0.00000  -322.67159
  n-local  -661.99068  -677.90027  -672.49552     0.00000     0.00000   -10.92491
  augment   148.39953   161.22350   161.59028    -0.00000    -0.00000    -1.93813
  Kinetic 10099.47230 10315.67051 10276.25371    -0.00000    -0.00000    -0.45787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.62327    -8.75298    -7.10995    -0.00000     0.00000     0.43434
  -------------------------------------------------------------------------------------
  Total       9.08212     6.36410    -1.16773     0.00000     0.00000    -1.46356
  in kB       3.94930     2.76738    -0.50778     0.00000     0.00000    -0.63642
  external pressure =        2.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.147E+03 -.142E-13 0.898E+03   -.145E+03 0.184E-11 -.899E+03   -.167E+01 0.000E+00 0.420E+00   0.386E-01 -.107E-11 0.256E-01
   -.154E+03 -.266E-11 -.625E+02   0.153E+03 0.524E-12 0.585E+02   0.849E+00 0.000E+00 0.352E+01   -.151E-01 -.255E-11 0.176E+00
   0.739E+02 -.758E+02 0.146E+03   -.738E+02 0.753E+02 -.149E+03   -.687E-01 0.457E+00 0.298E+01   -.780E-02 -.412E-01 0.204E+00
   0.739E+02 0.758E+02 0.146E+03   -.738E+02 -.753E+02 -.149E+03   -.687E-01 -.457E+00 0.298E+01   -.780E-02 0.412E-01 0.204E+00
   -.119E+03 -.261E-11 0.154E+02   0.120E+03 -.182E-12 -.176E+02   -.697E+00 0.000E+00 0.182E+01   -.365E-02 0.203E-11 0.115E+00
   0.135E+03 0.595E-12 0.943E+03   -.133E+03 0.610E-11 -.946E+03   -.203E+01 0.000E+00 0.194E+01   -.187E+00 0.281E-12 0.105E+00
   -.590E+02 -.993E+02 0.818E+03   0.599E+02 0.992E+02 -.821E+03   -.702E+00 0.108E+00 0.274E+01   -.140E+00 0.855E-01 0.111E+00
   -.590E+02 0.993E+02 0.818E+03   0.599E+02 -.992E+02 -.821E+03   -.702E+00 -.108E+00 0.274E+01   -.140E+00 -.855E-01 0.111E+00
   0.450E+01 0.488E+01 0.833E+02   -.470E+01 -.485E+01 -.852E+02   0.221E+00 -.451E-01 0.187E+01   0.730E-02 -.619E-02 0.202E-01
   0.450E+01 -.488E+01 0.833E+02   -.470E+01 0.485E+01 -.852E+02   0.221E+00 0.451E-01 0.187E+01   0.730E-02 0.619E-02 0.202E-01
   0.110E+02 0.178E+02 -.221E+03   -.111E+02 -.167E+02 0.220E+03   0.175E+00 -.959E+00 0.906E+00   0.725E-02 -.304E-01 0.249E-01
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   -.424E+02 0.582E+02 -.156E+03   0.468E+02 -.636E+02 0.157E+03   -.441E+01 0.535E+01 -.129E+01   0.987E-02 -.262E-01 -.279E-02
   -.424E+02 -.582E+02 -.156E+03   0.468E+02 0.636E+02 0.157E+03   -.441E+01 -.535E+01 -.129E+01   0.987E-02 0.262E-01 -.279E-02
   -.344E+02 0.841E+02 0.836E+02   0.384E+02 -.911E+02 -.853E+02   -.406E+01 0.690E+01 0.166E+01   0.908E-02 0.317E-02 0.146E-01
   -.344E+02 -.841E+02 0.836E+02   0.384E+02 0.911E+02 -.853E+02   -.406E+01 -.690E+01 0.166E+01   0.908E-02 -.317E-02 0.146E-01
   0.195E+02 0.957E+01 0.111E+03   -.233E+02 -.901E+01 -.116E+03   0.369E+01 -.662E+00 0.481E+01   0.225E-01 0.335E-02 0.266E-01
   0.195E+02 -.957E+01 0.111E+03   -.233E+02 0.901E+01 -.116E+03   0.369E+01 0.662E+00 0.481E+01   0.225E-01 -.335E-02 0.266E-01
   0.204E+02 -.460E-13 -.254E+02   -.229E+02 -.672E-14 0.302E+02   0.225E+01 0.000E+00 -.422E+01   0.270E-02 0.250E-12 0.112E-01
   0.755E+02 -.474E-12 -.300E+02   -.833E+02 -.162E-13 0.279E+02   0.772E+01 0.000E+00 0.205E+01   -.338E-02 0.198E-12 0.107E-01
 -----------------------------------------------------------------------------------------------
   0.465E+02 0.692E-10 -.300E+03   0.583E-12 -.339E-12 0.495E-11   -.463E+02 0.000E+00 0.294E+03   -.210E+00 0.567E-11 0.677E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.34769      8.02780      1.12565        -0.011722      0.000000      0.072404
      4.95259      8.02780      5.64430        -0.013072      0.000000     -0.117042
      5.33269     12.94085      4.22274         0.003396      0.022559      0.020068
      5.33269      3.11475      4.22274         0.003396     -0.022559      0.020068
      0.60936      0.00000      5.38963        -0.027570      0.000000     -0.128479
      3.16921      0.00000      0.92924        -0.059373      0.000000     -0.102378
      2.69276      5.37001      1.63918        -0.039048      0.025122      0.007966
      2.69276     10.68559      1.63918        -0.039048     -0.025122      0.007966
      9.16221     11.76414      3.08014         0.027928      0.012871      0.047731
      9.16221      4.29146      3.08014         0.027928     -0.012871      0.047731
      1.06132     11.73470      8.64901         0.038878      0.053904     -0.089112
      1.06132      4.32090      8.64901         0.038878     -0.053904     -0.089112
      8.06153      0.00000      9.00019        -0.191856      0.000000      0.009082
      3.12780      8.02780      9.21401         0.063498      0.000000     -0.092426
      5.89809     12.31855      8.25950        -0.034952      0.083423      0.022637
      5.89809      3.73705      8.25950        -0.034952     -0.083423      0.022637
      8.48528     13.38969      7.17562        -0.447073     -0.152971      0.438983
      8.48528      2.66591      7.17562        -0.447073      0.152971      0.438983
      3.64103     10.83141      7.51927        -0.114517     -0.233846      0.044503
      3.64103      5.22419      7.51927        -0.114517      0.233846      0.044503
      9.18707      5.27481      0.56794        -0.006145      0.001680      0.686341
      9.18707     10.78079      0.56794        -0.006145     -0.001680      0.686341
      4.80922      2.96012      0.80496        -0.019943      0.036947     -0.493549
      4.80922     13.09548      0.80496        -0.019943     -0.036947     -0.493549
      1.85992      8.02780      5.20180        -0.056823      0.000000      0.094513
      8.03165      8.02780      9.01559         0.095259      0.000000      0.070348
      2.88428     14.08780      6.36149         0.036917      0.007981     -0.027202
      2.88428      1.96780      6.36149         0.036917     -0.007981     -0.027202
      6.72877      0.00000      4.50188         0.279107      0.000000     -0.498226
      0.25882      0.00000      2.42372         0.031365      0.000000     -0.053469
      5.63517      6.14801      3.40205        -0.008201     -0.011306      0.025305
      5.63517      9.90759      3.40205        -0.008201      0.011306      0.025305
      3.98619     11.85840      8.57425        -0.049420      0.020055      0.186582
      3.98619      4.19720      8.57425        -0.049420     -0.020055      0.186582
      8.87311     12.16046      7.96332        -0.030959     -0.160750      0.081758
      8.87311      3.89514      7.96332        -0.030959      0.160750      0.081758
      6.98841     13.38717      7.08653         0.070214      0.021867     -0.078871
      6.98841      2.66843      7.08653         0.070214     -0.021867     -0.078871
      8.85142     14.57232      8.07804         0.003254      0.036468      0.036873
      8.85142      1.48328      8.07804         0.003254     -0.036468      0.036873
      3.95088      9.47866      8.11432         0.094605      0.091593     -0.047796
      3.95088      6.57694      8.11432         0.094605     -0.091593     -0.047796
      2.17649     10.91351      7.26882        -0.127132     -0.036178      0.060582
      2.17649      5.14209      7.26882        -0.127132      0.036178      0.060582
      9.14996     13.50090      5.92452         0.260955      0.074781     -0.508989
      9.14996      2.55470      5.92452         0.260955     -0.074781     -0.508989
      4.46448     11.03507      6.34199         0.191237      0.063797     -0.080655
      4.46448      5.02053      6.34199         0.191237     -0.063797     -0.080655
      1.42261      8.02780      8.13940         0.101596      0.000000      0.062621
      7.99076     11.02730      4.75665        -0.043420     -0.078033     -0.032786
      7.99076      5.02830      4.75665        -0.043420      0.078033     -0.032786
      1.65214     13.62702      8.98510        -0.032568      0.031934      0.009568
      1.65214      2.42858      8.98510        -0.032568     -0.031934      0.009568
      6.41948     10.52079      8.91433        -0.049970      0.018265     -0.038434
      6.41948      5.53481      8.91433        -0.049970     -0.018265     -0.038434
      1.17881     10.86468      4.38348         0.030603     -0.004989      0.003256
      1.17881      5.19092      4.38348         0.030603      0.004989      0.003256
      3.21407      8.02780      2.22843        -0.139471      0.000000      0.059322
      4.59302      4.33019      0.27750         0.106279     -0.295846      0.068128
      4.59302     11.72541      0.27750         0.106279      0.295846      0.068128
      9.18876      3.82844      0.98550        -0.090570     -0.055204     -0.168706
      9.18876     12.22716      0.98550        -0.090570      0.055204     -0.168706
      0.79863      5.58694     -0.18535         0.187372      0.136155     -0.225360
      0.79863     10.46866     -0.18535         0.187372     -0.136155     -0.225360
      7.96616      5.67290     -0.12349        -0.113522      0.139936     -0.053286
      7.96616     10.38270     -0.12349        -0.113522     -0.139936     -0.053286
      4.46351      1.95109     -0.22275         0.086641      0.194289      0.154033
      4.46351     14.10451     -0.22275         0.086641     -0.194289      0.154033
      6.24069      2.80429      1.19384        -0.060625     -0.040864     -0.067794
      6.24069     13.25131      1.19384        -0.060625      0.040864     -0.067794
      9.25351      5.98054      1.97456        -0.033878     -0.005400     -0.267600
      9.25351     10.07506      1.97456        -0.033878      0.005400     -0.267600
      3.94902      2.73282      2.02844        -0.237327     -0.035614      0.342698
      3.94902     13.32278      2.02844        -0.237327      0.035614      0.342698
      5.04830      8.02780     10.23205        -0.064435      0.000000      0.028664
      6.50064      0.00000     10.14392        -0.049206      0.000000     -0.253998
     -0.20629      0.00000     10.52695        -0.494776      0.000000      0.676039
      1.07056      2.90222      3.09947         0.068326     -0.139056      0.102052
      1.07056     13.15338      3.09947         0.068326      0.139056      0.102052
      6.03110     13.33040     10.02962        -0.098842     -0.076724      0.002693
      6.03110      2.72520     10.02962        -0.098842      0.076724      0.002693
      0.90628     10.64521     10.33170        -0.071726     -0.076056      0.031635
      0.90628      5.41039     10.33170        -0.071726      0.076056      0.031635
      7.80283      2.73558      3.11955         0.207784      0.041378      0.254107
      7.80283     13.32002      3.11955         0.207784     -0.041378      0.254107
      5.21786      0.00000      7.02526         0.169155      0.000000      0.147760
      1.47454      8.02780      7.12988         0.075340      0.000000     -0.038064
      0.47920      8.02780      8.40208        -0.231141      0.000000      0.102594
      7.19071     10.53337      4.36322         0.062072     -0.000027     -0.075782
      7.19071      5.52223      4.36322         0.062072      0.000027     -0.075782
      8.54607     10.36072      5.19620         0.026910     -0.027102     -0.108599
      8.54607      5.69488      5.19620         0.026910      0.027102     -0.108599
      2.23332     13.82078      8.15316         0.090154      0.062380     -0.072234
      2.23332      2.23482      8.15316         0.090154     -0.062380     -0.072234
      0.82622     14.13020      8.76483        -0.022455      0.086580      0.015053
      0.82622      1.92540      8.76483        -0.022455     -0.086580      0.015053
      7.16769      9.88895      8.74849        -0.023201      0.036561      0.071740
      7.16769      6.16665      8.74849        -0.023201     -0.036561      0.071740
      5.60343      9.95946      8.89315         0.075916     -0.016158     -0.003424
      5.60343      6.09614      8.89315         0.075916      0.016158     -0.003424
      1.36261      9.90419      4.56240        -0.056967      0.111419     -0.038106
      1.36261      6.15141      4.56240        -0.056967     -0.111419     -0.038106
      1.57057     11.34230      5.13720        -0.019963     -0.008010      0.001111
      1.57057      4.71330      5.13720        -0.019963      0.008010      0.001111
      2.75371      8.02780      3.09401         0.033297      0.000000     -0.069259
      4.16326      8.02780      2.46878         0.011687      0.000000      0.049310
      5.08728      8.02780     11.20341         0.017234      0.000000      0.069644
      5.98418      8.02780      9.89131         0.040246      0.000000      0.109208
      5.28275      0.00000      7.99027        -0.059198      0.000000      0.025506
     -0.44361      0.00000     11.48185         0.261154      0.000000     -0.583744
      5.55540      0.00000      9.94075        -0.189562      0.000000     -0.006772
      0.75479      0.00000     10.42910         0.347687      0.000000      0.102704
      1.88178      2.77226      3.61498         0.088585      0.012329     -0.076878
      1.88178     13.28334      3.61498         0.088585     -0.012329     -0.076878
      0.92675      2.07545      2.57689         0.009474     -0.053335      0.017701
      0.92675     13.98015      2.57689         0.009474      0.053335      0.017701
      5.39676     12.97322     10.67725         0.082644      0.137316      0.021845
      5.39676      3.08238     10.67725         0.082644     -0.137316      0.021845
      6.18601     14.29913     10.22183         0.152716      0.028457     -0.004290
      6.18601      1.75647     10.22183         0.152716     -0.028457     -0.004290
      0.03820     10.34797     10.67684         0.037055     -0.006503     -0.087037
      0.03820      5.70763     10.67684         0.037055      0.006503     -0.087037
      1.52771      9.86975     10.50784        -0.001325     -0.016118     -0.032144
      1.52771      6.18585     10.50784        -0.001325      0.016118     -0.032144
      8.28906      1.91221      2.91257        -0.002176     -0.107612      0.029861
      8.28906     14.14339      2.91257        -0.002176      0.107612      0.029861
      7.17278      2.83159      2.31198        -0.060248     -0.072544     -0.264409
      7.17278     13.22401      2.31198        -0.060248      0.072544     -0.264409
      6.11443      0.00000      5.64604        -0.227078      0.000000      0.570367
      4.25621      0.00000      6.80134         0.001181      0.000000      0.010228
 -----------------------------------------------------------------------------------
    total drift:                               -0.012488      0.000000      0.046228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.5879280911 eV

  energy  without entropy=     -665.5156936296  energy(sigma->0) =     -665.55181086
 
 d Force = 0.2693109E-01[ 0.358E-04, 0.538E-01]  d Energy = 0.2717548E-01-0.244E-03
 d Force = 0.1423751E+03[ 0.142E+03, 0.142E+03]  d Ewald  = 0.1423754E+03-0.331E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3583452E-01  (-0.1062821E+01)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6326546 magnetization 

  free energy =  -0.657213242872E+03  energy without entropy=  -0.657143102093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2277273E+00  (-0.2447893E+00)
 number of electron     559.9999999 magnetization 
 augmentation part       34.4718353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1737
  0.1737

  free energy =  -0.657440970134E+03  energy without entropy=  -0.657386273549E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1988515E+00  (-0.1111844E+00)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6868830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5004
  0.8758  0.1249

  free energy =  -0.657242118678E+03  energy without entropy=  -0.657183024054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4655737E-01  (-0.7258152E-01)
 number of electron     559.9999998 magnetization 
 augmentation part       34.4747836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4153
  1.0213  0.1124  0.1124

  free energy =  -0.657288676047E+03  energy without entropy=  -0.657218245059E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.5220362E-01  (-0.5943163E-01)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6117221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6078
  1.3510  0.8765  0.1019  0.1019

  free energy =  -0.657236472423E+03  energy without entropy=  -0.657165581739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1191338E-04  (-0.1416134E-01)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6324496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6580
  1.5787  0.7544  0.7544  0.1011  0.1011

  free energy =  -0.657236460510E+03  energy without entropy=  -0.657166571703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3268084E-02  (-0.5018052E-02)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6158347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7121
  1.9107  0.8718  0.8718  0.4162  0.1011  0.1011

  free energy =  -0.657233192426E+03  energy without entropy=  -0.657160276744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4600721E-04  (-0.1433564E-03)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6158347 magnetization 

  free energy =  -0.657233238433E+03  energy without entropy=  -0.657160051361E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4383       2 -39.3132       3 -38.5624       4 -38.5624       5 -39.1180
       6 -37.6323       7 -37.2695       8 -37.2695       9 -41.9947      10 -41.9947
      11 -44.9382      12 -44.9382      13 -45.0538      14 -44.4148      15 -44.9611
      16 -44.9611      17-100.1024      18-100.1024      19-100.0828      20-100.0828
      21 -96.2284      22 -96.2284      23 -96.2140      24 -96.2140      25 -97.5377
      26 -98.6309      27 -97.1362      28 -97.1362      29 -98.4306      30 -96.2293
      31 -96.0764      32 -96.0764      33 -79.7260      34 -79.7260      35 -79.8813
      36 -79.8813      37 -79.8878      38 -79.8878      39 -80.0651      40 -80.0651
      41 -79.8312      42 -79.8312      43 -79.9026      44 -79.9026      45 -79.1729
      46 -79.1729      47 -79.3513      48 -79.3513      49 -79.7732      50 -78.5361
      51 -78.5361      52 -80.1174      53 -80.1174      54 -80.5834      55 -80.5834
      56 -78.7231      57 -78.7231      58 -77.5494      59 -75.9482      60 -75.9482
      61 -76.1025      62 -76.1025      63 -75.9312      64 -75.9312      65 -75.9409
      66 -75.9409      67 -75.8744      68 -75.8744      69 -76.1935      70 -76.1935
      71 -76.0282      72 -76.0282      73 -75.9573      74 -75.9573      75 -80.8199
      76 -79.7384      77 -82.1158      78 -78.4867      79 -78.4867      80 -81.2467
      81 -81.2467      82 -81.3728      83 -81.3728      84 -77.5381      85 -77.5381
      86 -79.5269      87 -42.6100      88 -43.3951      89 -41.2766      90 -41.2766
      91 -42.6955      92 -42.6955      93 -42.5976      94 -42.5976      95 -43.7513
      96 -43.7513      97 -43.8236      98 -43.8236      99 -44.0530     100 -44.0530
     101 -42.0484     102 -42.0484     103 -42.6965     104 -42.6965     105 -41.5525
     106 -41.3496     107 -44.6463     108 -44.0940     109 -44.0069     110 -45.7941
     111 -44.5880     112 -45.8896     113 -42.4967     114 -42.4967     115 -41.7286
     116 -41.7286     117 -45.1667     118 -45.1667     119 -44.2878     120 -44.2878
     121 -45.0034     122 -45.0034     123 -44.1661     124 -44.1661     125 -41.5136
     126 -41.5136     127 -40.1178     128 -40.1178     129 -41.7799     130 -42.7444
 
 
 
 E-fermi :  -2.1535     XC(G=0):  -4.2346     alpha+bet : -3.1975

 Fermi energy:        -2.1535430629

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0368      2.00000
      2     -31.8414      2.00000
      3     -31.2857      2.00000
      4     -31.2856      2.00000
      5     -30.3519      2.00000
      6     -30.1475      2.00000
      7     -30.0098      2.00000
      8     -30.0090      2.00000
      9     -28.5756      2.00000
     10     -28.5699      2.00000
     11     -28.5414      2.00000
     12     -28.5352      2.00000
     13     -26.7191      2.00000
     14     -25.8519      2.00000
     15     -25.8454      2.00000
     16     -25.8439      2.00000
     17     -25.8169      2.00000
     18     -25.4444      2.00000
     19     -25.2293      2.00000
     20     -25.1795      2.00000
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    252      -4.1988      2.00000
    253      -4.1354      2.00000
    254      -4.1343      2.00000
    255      -4.1208      2.00000
    256      -4.0906      2.00000
    257      -4.0683      2.00000
    258      -4.0387      2.00000
    259      -3.9941      2.00000
    260      -3.9769      2.00000
    261      -3.9592      2.00000
    262      -3.9129      2.00000
    263      -3.8842      2.00000
    264      -3.8205      2.00000
    265      -3.7865      2.00000
    266      -3.7465      2.00000
    267      -3.6883      2.00000
    268      -3.5608      2.00000
    269      -2.6224      2.00000
    270      -2.5865      2.00000
    271      -2.3517      2.00000
    272      -2.3497      2.00000
    273      -2.3342      2.00000
    274      -2.3316      2.00000
    275      -2.2837      1.99977
    276      -2.2587      1.99706
    277      -2.2152      1.91860
    278      -2.2057      1.85982
    279      -2.1881      1.67195
    280      -2.1738      1.43427
    281      -2.1367      0.63459
    282      -1.1323      0.00000
    283      -0.8468      0.00000
    284      -0.5654      0.00000
    285      -0.4093      0.00000
    286      -0.0955      0.00000
    287       0.4781      0.00000
    288       0.6835      0.00000
    289       0.7880      0.00000
    290       0.9313      0.00000
    291       1.0048      0.00000
    292       1.0145      0.00000
    293       1.3171      0.00000
    294       1.5186      0.00000
    295       1.5306      0.00000
    296       1.5531      0.00000
    297       1.5908      0.00000
    298       1.6819      0.00000
    299       1.7947      0.00000
    300       1.9092      0.00000
    301       1.9740      0.00000
    302       2.1308      0.00000
    303       2.1534      0.00000
    304       2.2305      0.00000
    305       2.3275      0.00000
    306       2.3838      0.00000
    307       2.4228      0.00000
    308       2.4991      0.00000
    309       2.5270      0.00000
    310       2.5633      0.00000
    311       2.7123      0.00000
    312       2.7438      0.00000
    313       2.7627      0.00000
    314       2.7790      0.00000
    315       2.7959      0.00000
    316       2.8387      0.00000
    317       2.8938      0.00000
    318       2.9191      0.00000
    319       2.9526      0.00000
    320       3.0506      0.00000
    321       3.0514      0.00000
    322       3.1083      0.00000
    323       3.1255      0.00000
    324       3.1432      0.00000
    325       3.1821      0.00000
    326       3.1914      0.00000
    327       3.2140      0.00000
    328       3.2512      0.00000
    329       3.2904      0.00000
    330       3.3596      0.00000
    331       3.3768      0.00000
    332       3.4321      0.00000
    333       3.4647      0.00000
    334       3.5142      0.00000
    335       3.5476      0.00000
    336       3.5894      0.00000
    337       3.6001      0.00000
    338       3.6807      0.00000
    339       3.6867      0.00000
    340       3.7213      0.00000
    341       3.7273      0.00000
    342       3.8087      0.00000
    343       3.8410      0.00000
    344       3.8543      0.00000
    345       3.8684      0.00000
    346       3.9438      0.00000
    347       3.9585      0.00000
    348       4.0036      0.00000
    349       4.0307      0.00000
    350       4.0652      0.00000
    351       4.0803      0.00000
    352       4.1114      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.318   0.000  -0.001   0.003   0.000  -0.001   0.003
 -0.318  -1.850   0.000  -0.001   0.004   0.000  -0.001   0.004
  0.000   0.000 -17.285   0.000   0.000 -17.020   0.000   0.000
 -0.001  -0.001   0.000 -17.301  -0.001   0.000 -17.035  -0.001
  0.003   0.004   0.000  -0.001 -17.304   0.000  -0.001 -17.038
  0.000   0.000 -17.020   0.000   0.000 -16.751   0.000   0.000
 -0.001  -0.001   0.000 -17.035  -0.001   0.000 -16.766  -0.001
  0.003   0.004   0.000  -0.001 -17.038   0.000  -0.001 -16.769
  0.000   0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
  0.000   0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.001  -0.002
 -0.001  -0.000  -0.000   0.004  -0.001  -0.000   0.003  -0.001
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.019   0.065   0.000   0.019  -0.066   0.000   0.000   0.002   0.001   0.005
 -0.007   0.180   0.000   0.026  -0.184   0.000  -0.016   0.144   0.000   0.000  -0.009  -0.007  -0.017
  0.000   0.000   3.914   0.000   0.000  -1.785   0.000   0.000  -0.070   0.049   0.000   0.000   0.000
 -0.019   0.026   0.000   2.670  -0.201   0.000  -0.724   0.184   0.000   0.000  -0.004  -0.019  -0.038
  0.065  -0.184   0.000  -0.201   2.491   0.000   0.185  -0.584   0.000   0.000   0.028  -0.023   0.002
  0.000   0.000  -1.785   0.000   0.000   1.672   0.000   0.000   0.057  -0.041   0.000   0.000   0.000
  0.019  -0.016   0.000  -0.724   0.185   0.000   0.787  -0.169   0.000   0.000   0.006   0.011   0.033
 -0.066   0.144   0.000   0.184  -0.584   0.000  -0.169   0.685   0.000   0.000  -0.021   0.021  -0.009
  0.000   0.000  -0.070   0.000   0.000   0.057   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.049   0.000   0.000  -0.041   0.000   0.000  -0.002   0.008   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.004   0.028   0.000   0.006  -0.021   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.007   0.000  -0.019  -0.023   0.000   0.011   0.021   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.017   0.000  -0.038   0.002   0.000   0.033  -0.009   0.000   0.000   0.001   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196059
  Edisp (eV):   -8.40614

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   91839.18635 90222.42840************     0.00000     0.00000   142.34919
  Hartree100920.54957 99980.50972-88620.40036    -0.00000    -0.00000   197.76593
  E(xc)   -2501.92876 -2505.37706 -2505.16898     0.00000     0.00000     1.03061
  Local  ************************182925.08516    -0.00000     0.00000  -328.58466
  n-local  -662.47613  -677.28499  -672.77837    -0.00000     0.00000   -10.31556
  augment   148.44557   161.23260   161.52635     0.00000    -0.00000    -1.95488
  Kinetic 10100.22966 10314.70152 10275.92829     0.00000    -0.00000    -1.52785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.62601    -8.75587    -7.11004    -0.00000     0.00000     0.43794
  -------------------------------------------------------------------------------------
  Total       7.45444     7.72846    -2.15551     0.00000     0.00000    -0.79928
  in kB       3.24151     3.36067    -0.93731     0.00000     0.00000    -0.34756
  external pressure =        1.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.148E+03 -.807E-12 0.898E+03   -.146E+03 -.800E-14 -.899E+03   -.167E+01 0.000E+00 0.455E+00   -.184E+00 -.992E-12 0.166E+00
   -.154E+03 -.431E-11 -.619E+02   0.153E+03 -.170E-13 0.580E+02   0.845E+00 0.000E+00 0.353E+01   -.445E-02 0.929E-12 0.282E-01
   0.737E+02 -.756E+02 0.147E+03   -.736E+02 0.751E+02 -.150E+03   -.625E-01 0.451E+00 0.301E+01   -.381E-01 0.348E-01 -.826E-01
   0.737E+02 0.756E+02 0.147E+03   -.736E+02 -.751E+02 -.150E+03   -.625E-01 -.451E+00 0.301E+01   -.381E-01 -.348E-01 -.826E-01
   -.120E+03 0.108E-11 0.161E+02   0.121E+03 -.240E-13 -.181E+02   -.661E+00 0.000E+00 0.181E+01   0.136E-01 0.745E-12 -.877E-02
   0.136E+03 0.751E-12 0.946E+03   -.134E+03 0.151E-13 -.948E+03   -.207E+01 0.000E+00 0.190E+01   0.215E+00 0.107E-12 -.135E+00
   -.598E+02 -.993E+02 0.819E+03   0.602E+02 0.993E+02 -.821E+03   -.719E+00 0.121E+00 0.272E+01   0.300E+00 -.152E+00 0.607E-01
   -.598E+02 0.993E+02 0.819E+03   0.602E+02 -.993E+02 -.821E+03   -.719E+00 -.121E+00 0.272E+01   0.300E+00 0.152E+00 0.607E-01
   0.448E+01 0.454E+01 0.830E+02   -.469E+01 -.453E+01 -.850E+02   0.222E+00 0.197E-01 0.184E+01   -.364E-02 0.141E-01 0.435E-01
   0.448E+01 -.454E+01 0.830E+02   -.469E+01 0.453E+01 -.850E+02   0.222E+00 -.197E-01 0.184E+01   -.364E-02 -.141E-01 0.435E-01
   0.112E+02 0.177E+02 -.221E+03   -.113E+02 -.166E+02 0.220E+03   0.151E+00 -.994E+00 0.898E+00   0.140E-02 -.287E-02 -.997E-03
   0.112E+02 -.177E+02 -.221E+03   -.113E+02 0.166E+02 0.220E+03   0.151E+00 0.994E+00 0.898E+00   0.140E-02 0.287E-02 -.997E-03
   0.198E+02 -.232E-12 -.218E+03   -.193E+02 0.169E-14 0.218E+03   -.707E+00 0.000E+00 0.309E-01   -.995E-03 -.105E-12 -.206E-02
   0.299E+02 -.323E-12 -.282E+03   -.303E+02 -.890E-14 0.281E+03   0.478E+00 0.000E+00 0.158E+01   -.267E-02 0.765E-13 0.154E-02
   -.196E+01 -.143E+02 -.173E+03   0.214E+01 0.140E+02 0.174E+03   -.250E+00 0.381E+00 -.957E+00   -.560E-03 -.921E-03 -.308E-02
   -.196E+01 0.143E+02 -.173E+03   0.214E+01 -.140E+02 0.174E+03   -.250E+00 -.381E+00 -.957E+00   -.560E-03 0.921E-03 -.308E-02
   0.187E+02 0.212E+02 -.345E+03   -.157E+02 -.219E+02 0.337E+03   -.315E+01 0.611E+00 0.795E+01   -.569E-02 -.116E-02 0.579E-03
   0.187E+02 -.212E+02 -.345E+03   -.157E+02 0.219E+02 0.337E+03   -.315E+01 -.611E+00 0.795E+01   -.569E-02 0.116E-02 0.579E-03
   0.213E+02 -.110E+02 -.385E+03   -.187E+02 0.126E+02 0.382E+03   -.259E+01 -.162E+01 0.378E+01   -.830E-03 -.377E-02 -.137E-02
   0.213E+02 0.110E+02 -.385E+03   -.187E+02 -.126E+02 0.382E+03   -.259E+01 0.162E+01 0.378E+01   -.830E-03 0.377E-02 -.137E-02
   0.882E+01 -.560E+01 0.738E+03   -.886E+01 0.562E+01 -.743E+03   0.125E+00 0.200E+00 0.466E+01   -.161E-01 -.504E-01 0.202E+00
   0.882E+01 0.560E+01 0.738E+03   -.886E+01 -.562E+01 -.743E+03   0.125E+00 -.200E+00 0.466E+01   -.161E-01 0.504E-01 0.202E+00
   -.686E+01 0.384E+02 0.695E+03   0.608E+01 -.379E+02 -.697E+03   0.807E+00 -.405E+00 0.232E+01   -.420E-01 -.509E-01 -.171E+00
   -.686E+01 -.384E+02 0.695E+03   0.608E+01 0.379E+02 -.697E+03   0.807E+00 0.405E+00 0.232E+01   -.420E-01 0.509E-01 -.171E+00
   0.997E+02 0.805E-12 0.267E+02   -.996E+02 -.251E-13 -.271E+02   -.226E+00 0.000E+00 0.371E+00   0.135E-01 0.675E-12 0.466E-01
   -.623E+02 0.155E-11 -.704E+03   0.628E+02 0.197E-13 0.705E+03   -.434E+00 0.000E+00 -.253E+00   0.101E-01 0.958E-12 0.342E-02
   -.516E+02 -.952E+02 -.184E+03   0.518E+02 0.951E+02 0.183E+03   -.261E+00 0.150E+00 0.908E+00   0.116E-01 0.181E-02 -.128E-01
   -.516E+02 0.952E+02 -.184E+03   0.518E+02 -.951E+02 0.183E+03   -.261E+00 -.150E+00 0.908E+00   0.116E-01 -.181E-02 -.128E-01
   0.428E+02 0.258E-11 0.232E+03   -.409E+02 0.889E-14 -.236E+03   -.168E+01 0.000E+00 0.333E+01   -.318E-01 -.252E-13 -.375E-01
   0.149E+02 0.127E-11 0.636E+03   -.154E+02 -.711E-14 -.636E+03   0.554E+00 0.000E+00 0.775E+00   0.194E-01 0.398E-12 -.208E-01
   -.585E+01 -.747E+02 0.344E+03   0.539E+01 0.749E+02 -.345E+03   0.509E+00 -.665E-01 0.110E+01   -.536E-01 -.586E-01 0.232E-01
   -.585E+01 0.747E+02 0.344E+03   0.539E+01 -.749E+02 -.345E+03   0.509E+00 0.665E-01 0.110E+01   -.536E-01 0.586E-01 0.232E-01
   -.250E+02 -.206E+03 -.790E+03   0.257E+02 0.234E+03 0.822E+03   -.676E+00 -.278E+02 -.311E+02   -.265E-02 -.895E-02 -.794E-02
   -.250E+02 0.206E+03 -.790E+03   0.257E+02 -.234E+03 0.822E+03   -.676E+00 0.278E+02 -.311E+02   -.265E-02 0.895E-02 -.794E-02
   -.387E+02 0.271E+03 -.610E+03   0.404E+02 -.305E+03 0.629E+03   -.164E+01 0.341E+02 -.183E+02   -.985E-03 -.241E-02 0.302E-02
   -.387E+02 -.271E+03 -.610E+03   0.404E+02 0.305E+03 0.629E+03   -.164E+01 -.341E+02 -.183E+02   -.985E-03 0.241E-02 0.302E-02
   0.263E+03 -.131E+02 -.287E+03   -.302E+03 0.203E+02 0.275E+03   0.393E+02 -.716E+01 0.120E+02   -.818E-02 -.106E-02 -.446E-02
   0.263E+03 0.131E+02 -.287E+03   -.302E+03 -.203E+02 0.275E+03   0.393E+02 0.716E+01 0.120E+02   -.818E-02 0.106E-02 -.446E-02
   -.502E+02 -.170E+03 -.626E+03   0.631E+02 0.194E+03 0.643E+03   -.130E+02 -.243E+02 -.174E+02   -.175E-02 -.145E-02 -.414E-02
   -.502E+02 0.170E+03 -.626E+03   0.631E+02 -.194E+03 0.643E+03   -.130E+02 0.243E+02 -.174E+02   -.175E-02 0.145E-02 -.414E-02
   -.404E+02 0.191E+03 -.587E+03   0.516E+02 -.225E+03 0.598E+03   -.110E+02 0.341E+02 -.113E+02   -.851E-02 -.382E-02 0.778E-02
   -.404E+02 -.191E+03 -.587E+03   0.516E+02 0.225E+03 0.598E+03   -.110E+02 -.341E+02 -.113E+02   -.851E-02 0.382E-02 0.778E-02
   0.263E+03 0.102E+02 -.295E+03   -.303E+03 -.125E+02 0.278E+03   0.398E+02 0.227E+01 0.169E+02   0.301E-02 -.324E-02 0.927E-02
   0.263E+03 -.102E+02 -.295E+03   -.303E+03 0.125E+02 0.278E+03   0.398E+02 -.227E+01 0.169E+02   0.301E-02 0.324E-02 0.927E-02
   -.125E+03 -.164E+02 0.979E+02   0.150E+03 0.192E+02 -.147E+03   -.250E+02 -.274E+01 0.492E+02   0.663E-03 0.962E-02 0.338E-02
   -.125E+03 0.164E+02 0.979E+02   0.150E+03 -.192E+02 -.147E+03   -.250E+02 0.274E+01 0.492E+02   0.663E-03 -.962E-02 0.338E-02
   -.151E+03 -.353E+02 0.413E+02   0.179E+03 0.415E+02 -.849E+02   -.271E+02 -.616E+01 0.436E+02   0.337E-02 0.543E-02 -.274E-02
   -.151E+03 0.353E+02 0.413E+02   0.179E+03 -.415E+02 -.849E+02   -.271E+02 0.616E+01 0.436E+02   0.337E-02 -.543E-02 -.274E-02
   0.104E+03 -.396E-12 -.539E+03   -.792E+02 -.141E-13 0.556E+03   -.248E+02 0.000E+00 -.164E+02   0.138E-01 0.397E-12 0.229E-01
   0.140E+02 0.883E+02 0.194E+01   -.141E+02 -.490E+02 -.267E+01   0.160E+00 -.394E+02 0.630E+00   -.212E-01 0.112E-01 0.447E-01
   0.140E+02 -.883E+02 0.194E+01   -.141E+02 0.490E+02 -.267E+01   0.160E+00 0.394E+02 0.630E+00   -.212E-01 -.112E-01 0.447E-01
   -.972E+02 -.488E+02 -.785E+03   0.113E+03 0.360E+02 0.816E+03   -.155E+02 0.128E+02 -.314E+02   -.145E-03 -.507E-02 -.104E-01
   -.972E+02 0.488E+02 -.785E+03   0.113E+03 -.360E+02 0.816E+03   -.155E+02 -.128E+02 -.314E+02   -.145E-03 0.507E-02 -.104E-01
   -.114E+03 -.506E+01 -.677E+03   0.119E+03 0.361E+02 0.688E+03   -.469E+01 -.309E+02 -.110E+02   -.879E-02 -.145E-02 -.800E-02
   -.114E+03 0.506E+01 -.677E+03   0.119E+03 -.361E+02 0.688E+03   -.469E+01 0.309E+02 -.110E+02   -.879E-02 0.145E-02 -.800E-02
   0.110E+01 0.470E+02 0.118E+03   -.181E+02 -.345E+02 -.151E+03   0.170E+02 -.124E+02 0.326E+02   0.309E-01 0.145E-01 0.542E-01
   0.110E+01 -.470E+02 0.118E+03   -.181E+02 0.345E+02 -.151E+03   0.170E+02 0.124E+02 0.326E+02   0.309E-01 -.145E-01 0.542E-01
   -.144E+01 0.112E-11 0.552E+03   -.163E+02 0.573E-14 -.593E+03   0.175E+02 0.000E+00 0.415E+02   0.627E-01 0.300E-12 0.537E-01
   0.999E+01 -.263E+03 0.887E+03   -.138E+02 0.306E+03 -.906E+03   0.392E+01 -.431E+02 0.198E+02   -.623E-02 -.222E+00 0.209E-01
   0.999E+01 0.263E+03 0.887E+03   -.138E+02 -.306E+03 -.906E+03   0.392E+01 0.431E+02 0.198E+02   -.623E-02 0.222E+00 0.209E-01
   -.106E+02 0.322E+03 0.693E+03   0.103E+02 -.367E+03 -.689E+03   0.315E+00 0.447E+02 -.428E+01   -.260E-01 -.207E+00 0.743E-01
   -.106E+02 -.322E+03 0.693E+03   0.103E+02 0.367E+03 -.689E+03   0.315E+00 -.447E+02 -.428E+01   -.260E-01 0.207E+00 0.743E-01
   -.228E+03 -.766E+02 0.980E+03   0.267E+03 0.872E+02 -.101E+04   -.390E+02 -.105E+02 0.284E+02   0.183E+00 -.606E-01 -.244E-01
   -.228E+03 0.766E+02 0.980E+03   0.267E+03 -.872E+02 -.101E+04   -.390E+02 0.105E+02 0.284E+02   0.183E+00 0.606E-01 -.244E-01
   0.246E+03 -.617E+02 0.942E+03   -.288E+03 0.727E+02 -.967E+03   0.418E+02 -.108E+02 0.259E+02   -.199E+00 -.560E-01 -.161E-01
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 -----------------------------------------------------------------------------------------------
   0.443E+02 0.105E-09 -.292E+03   -.597E-12 0.363E-12 -.134E-11   -.443E+02 0.000E+00 0.291E+03   0.430E-02 -.525E-11 0.733E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.34481      8.02780      1.12020        -0.012089      0.000000      0.060526
      4.95445      8.02780      5.64364        -0.019490      0.000000     -0.119231
      5.33231     12.94049      4.22298         0.005826      0.031240      0.006124
      5.33231      3.11511      4.22298         0.005826     -0.031240      0.006124
      0.60736      0.00000      5.38861        -0.025065      0.000000     -0.133864
      3.16438      0.00000      0.91221        -0.081209      0.000000     -0.075145
      2.69129      5.36877      1.63367        -0.050996      0.029832      0.003685
      2.69129     10.68683      1.63367        -0.050996     -0.029832      0.003685
      9.16575     11.76159      3.08146         0.016048      0.081407      0.035350
      9.16575      4.29401      3.08146         0.016048     -0.081407      0.035350
      1.06195     11.73861      8.64949         0.037362      0.032275     -0.075088
      1.06195      4.31699      8.64949         0.037362     -0.032275     -0.075088
      8.06078      0.00000      8.99746        -0.202947      0.000000      0.071790
      3.12748      8.02780      9.21359         0.059398      0.000000     -0.033526
      5.89174     12.31866      8.25883        -0.034802      0.066252      0.040972
      5.89174      3.73694      8.25883        -0.034802     -0.066252      0.040972
      8.48013     13.38863      7.17958        -0.154931     -0.007677      0.126324
      8.48013      2.66697      7.17958        -0.154931      0.007677      0.126324
      3.63934     10.82878      7.52283        -0.046987     -0.113767      0.023054
      3.63934      5.22682      7.52283        -0.046987      0.113767      0.023054
      9.18453      5.27549      0.57124         0.042600      0.174081      0.330733
      9.18453     10.78011      0.57124         0.042600     -0.174081      0.330733
      4.80868      2.95916      0.79981         0.002102     -0.029964     -0.113122
      4.80868     13.09644      0.79981         0.002102      0.029964     -0.113122
      1.85578      8.02780      5.20210        -0.052558      0.000000      0.097803
      8.03862      8.02780      9.02746         0.089710      0.000000      0.071204
      2.88666     14.08707      6.36415         0.038437      0.011023     -0.026231
      2.88666      1.96853      6.36415         0.038437     -0.011023     -0.026231
      6.72734      0.00000      4.50555         0.238851      0.000000     -0.429089
      0.25562      0.00000      2.41829         0.039161      0.000000     -0.047705
      5.63313      6.14529      3.40220        -0.001737     -0.004019      0.026663
      5.63313      9.91031      3.40220        -0.001737      0.004019      0.026663
      3.98231     11.85444      8.58258        -0.065920     -0.021112      0.137180
      3.98231      4.20116      8.58258        -0.065920      0.021112      0.137180
      8.87045     12.16291      7.96724        -0.014847     -0.233656      0.104138
      8.87045      3.89269      7.96724        -0.014847      0.233656      0.104138
      6.98700     13.38509      7.08614        -0.043290      0.011505     -0.062444
      6.98700      2.67051      7.08614        -0.043290     -0.011505     -0.062444
      8.84878     14.57285      8.08119        -0.018867     -0.011817      0.019328
      8.84878      1.48275      8.08119        -0.018867      0.011817      0.019328
      3.94999      9.47642      8.11356         0.100896      0.043946     -0.037707
      3.94999      6.57918      8.11356         0.100896     -0.043946     -0.037707
      2.17607     10.91252      7.27022        -0.152695     -0.044171      0.051879
      2.17607      5.14308      7.27022        -0.152695      0.044171      0.051879
      9.14905     13.50531      5.92517         0.117168      0.013782     -0.232602
      9.14905      2.55029      5.92517         0.117168     -0.013782     -0.232602
      4.46645     11.03785      6.34711         0.155996      0.054386     -0.021931
      4.46645      5.01775      6.34711         0.155996     -0.054386     -0.021931
      1.42459      8.02780      8.14203         0.062411      0.000000      0.063124
      7.99372     11.02581      4.75190        -0.043725     -0.087211     -0.032859
      7.99372      5.02979      4.75190        -0.043725      0.087211     -0.032859
      1.65061     13.62857      8.98456        -0.072407      0.083134     -0.020880
      1.65061      2.42703      8.98456        -0.072407     -0.083134     -0.020880
      6.41470     10.51719      8.91890        -0.018657      0.092979     -0.052785
      6.41470      5.53841      8.91890        -0.018657     -0.092979     -0.052785
      1.18265     10.86418      4.38043        -0.009080      0.022716     -0.050204
      1.18265      5.19142      4.38043        -0.009080     -0.022716     -0.050204
      3.21559      8.02780      2.23024        -0.150164      0.000000      0.028053
      4.59656      4.32792      0.27703         0.086884     -0.114993     -0.033424
      4.59656     11.72768      0.27703         0.086884      0.114993     -0.033424
      9.18973      3.83450      0.98524        -0.099708     -0.224102     -0.097295
      9.18973     12.22110      0.98524        -0.099708      0.224102     -0.097295
      0.79388      5.59047     -0.19034         0.079817      0.116619     -0.104209
      0.79388     10.46513     -0.19034         0.079817     -0.116619     -0.104209
      7.96375      5.67403     -0.12436        -0.034821      0.116598      0.048731
      7.96375     10.38157     -0.12436        -0.034821     -0.116598      0.048731
      4.46171      1.95264     -0.22423         0.050189      0.056022     -0.033095
      4.46171     14.10296     -0.22423         0.050189     -0.056022     -0.033095
      6.23973      2.79980      1.19371        -0.050256     -0.035732     -0.097062
      6.23973     13.25580      1.19371        -0.050256      0.035732     -0.097062
      9.25340      5.98058      1.97299        -0.038443      0.065883     -0.185275
      9.25340     10.07502      1.97299        -0.038443     -0.065883     -0.185275
      3.94670      2.73223      2.02724        -0.181683     -0.019324      0.245444
      3.94670     13.32337      2.02724        -0.181683      0.019324      0.245444
      5.04833      8.02780     10.23774        -0.044444      0.000000      0.029423
      6.49591      0.00000     10.13669        -0.104249      0.000000     -0.245629
     -0.20710      0.00000     10.53427        -0.370051      0.000000      0.400338
      1.07196      2.89872      3.10065         0.077642     -0.146442      0.108525
      1.07196     13.15688      3.10065         0.077642      0.146442      0.108525
      6.03211     13.33619     10.02721        -0.060178     -0.055985     -0.040505
      6.03211      2.71941     10.02721        -0.060178      0.055985     -0.040505
      0.90951     10.64400     10.33231        -0.102460     -0.003539     -0.003897
      0.90951      5.41160     10.33231        -0.102460      0.003539     -0.003897
      7.80621      2.73083      3.11836         0.160814      0.104389      0.212350
      7.80621     13.32477      3.11836         0.160814     -0.104389      0.212350
      5.22044      0.00000      7.03516         0.166725      0.000000      0.118428
      1.47343      8.02780      7.13342         0.084020      0.000000     -0.068970
      0.48112      8.02780      8.40563        -0.223106      0.000000      0.110930
      7.19449     10.53115      4.35693         0.056257      0.008320     -0.069755
      7.19449      5.52445      4.35693         0.056257     -0.008320     -0.069755
      8.55013     10.35870      5.18927         0.025675     -0.029525     -0.102131
      8.55013      5.69690      5.18927         0.025675      0.029525     -0.102131
      2.23172     13.82228      8.15174         0.101487      0.057184     -0.062401
      2.23172      2.23332      8.15174         0.101487     -0.057184     -0.062401
      0.82499     14.13361      8.76100         0.008524      0.055075      0.040074
      0.82499      1.92199      8.76100         0.008524     -0.055075      0.040074
      7.16746      9.89189      8.75219        -0.027982      0.018024      0.075430
      7.16746      6.16371      8.75219        -0.027982     -0.018024      0.075430
      5.60129      9.95399      8.89357         0.058038     -0.035231     -0.001675
      5.60129      6.10161      8.89357         0.058038      0.035231     -0.001675
      1.36364      9.90404      4.55907        -0.041320      0.082881     -0.017076
      1.36364      6.15156      4.55907        -0.041320     -0.082881     -0.017076
      1.56766     11.34366      5.13535         0.002541     -0.001361      0.031166
      1.56766      4.71194      5.13535         0.002541      0.001361      0.031166
      2.75247      8.02780      3.09376         0.029933      0.000000     -0.048327
      4.16403      8.02780      2.47211         0.022603      0.000000      0.056924
      5.08749      8.02780     11.20961         0.011373      0.000000      0.043722
      5.98470      8.02780      9.89697         0.023077      0.000000      0.124494
      5.27981      0.00000      8.00053        -0.074191      0.000000      0.017433
     -0.44889      0.00000     11.48333         0.243339      0.000000     -0.378182
      5.54745      0.00000      9.94204        -0.112309      0.000000      0.008655
      0.75636      0.00000     10.43474         0.209168      0.000000      0.143378
      1.88862      2.76979      3.60793         0.093205      0.031425     -0.077338
      1.88862     13.28581      3.60793         0.093205     -0.031425     -0.077338
      0.93063      2.07191      2.57743        -0.013260     -0.049629      0.009069
      0.93063     13.98369      2.57743        -0.013260      0.049629      0.009069
      5.40293     12.97429     10.67622         0.065540      0.149466      0.054386
      5.40293      3.08131     10.67622         0.065540     -0.149466      0.054386
      6.19254     14.30551     10.22067         0.119334     -0.019375     -0.007581
      6.19254      1.75009     10.22067         0.119334      0.019375     -0.007581
      0.04118     10.34532     10.67292        -0.012117     -0.009656     -0.071107
      0.04118      5.71028     10.67292        -0.012117      0.009656     -0.071107
      1.52546      9.86665     10.50575         0.078276     -0.085203     -0.022465
      1.52546      6.18895     10.50575         0.078276      0.085203     -0.022465
      8.29330      1.90803      2.91412         0.007514     -0.126861      0.016195
      8.29330     14.14757      2.91412         0.007514      0.126861      0.016195
      7.17458      2.82683      2.30904        -0.015286     -0.087200     -0.203826
      7.17458     13.22877      2.30904        -0.015286      0.087200     -0.203826
      6.11742      0.00000      5.65486        -0.192099      0.000000      0.510054
      4.26055      0.00000      6.80151         0.020766      0.000000      0.041728
 -----------------------------------------------------------------------------------
    total drift:                               -0.008174      0.000000     -0.005002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.6393748551 eV

  energy  without entropy=     -665.5661877833  energy(sigma->0) =     -665.60278132
 
 d Force = 0.5099537E-01[ 0.387E-01, 0.633E-01]  d Energy = 0.5144676E-01-0.451E-03
 d Force = 0.9875958E+02[ 0.988E+02, 0.987E+02]  d Ewald  = 0.9875972E+02-0.136E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.051447  1 .order   -0.050995   -0.063260   -0.038731
  (g-gl).g = 0.348E+00      g.g   = 0.383E+00  gl.gl    = 0.230E+00
 g(Force)  = 0.383E+00   g(Stress)= 0.000E+00 ortho     = 0.859E-04
 gamma     =   1.51527
 trial     =   0.16505
 opt step  =   0.42566  (harmonic =   0.42566) maximal distance =0.03060299
 next E    =  -665.669501   (d E  =  -0.08157)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4215664E-02  (-0.2654316E+01)
 number of electron     560.0000027 magnetization 
 augmentation part       34.6447550 magnetization 

  free energy =  -0.657228976762E+03  energy without entropy=  -0.657161853249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5577317E+00  (-0.6942973E+00)
 number of electron     560.0000023 magnetization 
 augmentation part       34.4753802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2777
  0.2777

  free energy =  -0.657786708489E+03  energy without entropy=  -0.657732522567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4609943E+00  (-0.1525847E+00)
 number of electron     560.0000028 magnetization 
 augmentation part       34.7848327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3199
  0.4203  0.2196

  free energy =  -0.657325714201E+03  energy without entropy=  -0.657279467035E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1682017E-01  (-0.1789740E+00)
 number of electron     560.0000024 magnetization 
 augmentation part       34.4732691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4545
  1.0288  0.2112  0.1236

  free energy =  -0.657342534375E+03  energy without entropy=  -0.657272051392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.4790659E-01  (-0.8613076E-01)
 number of electron     560.0000025 magnetization 
 augmentation part       34.5884898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5693
  1.1222  0.8609  0.1633  0.1308

  free energy =  -0.657294627783E+03  energy without entropy=  -0.657223367109E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2100580E-01  (-0.1090671E+00)
 number of electron     560.0000027 magnetization 
 augmentation part       34.6381964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5562
  1.3809  0.6376  0.4827  0.1399  0.1399

  free energy =  -0.657315633582E+03  energy without entropy=  -0.657252844706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3820494E-01  (-0.1676850E-01)
 number of electron     560.0000026 magnetization 
 augmentation part       34.6581899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6171
  1.7234  0.8830  0.4063  0.4063  0.1493  0.1341

  free energy =  -0.657277428640E+03  energy without entropy=  -0.657212651081E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2489671E-02  (-0.1009507E-02)
 number of electron     560.0000026 magnetization 
 augmentation part       34.6403024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6874
  2.0595  0.9114  0.6002  0.4791  0.4791  0.1346  0.1482

  free energy =  -0.657274938969E+03  energy without entropy=  -0.657204860013E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.4618624E-03  (-0.4527450E-03)
 number of electron     560.0000026 magnetization 
 augmentation part       34.6403024 magnetization 

  free energy =  -0.657274477107E+03  energy without entropy=  -0.657200911911E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4522       2 -39.3370       3 -38.5521       4 -38.5521       5 -39.1059
       6 -37.6141       7 -37.2813       8 -37.2813       9 -42.0236      10 -42.0236
      11 -44.9564      12 -44.9564      13 -45.0413      14 -44.4223      15 -44.9870
      16 -44.9870      17-100.1073      18-100.1073      19-100.1020      20-100.1020
      21 -96.2360      22 -96.2360      23 -96.1914      24 -96.1914      25 -97.5470
      26 -98.6247      27 -97.1376      28 -97.1376      29 -98.4163      30 -96.2131
      31 -96.0881      32 -96.0881      33 -79.7180      34 -79.7180      35 -79.9181
      36 -79.9181      37 -79.9380      38 -79.9380      39 -80.0568      40 -80.0568
      41 -79.8735      42 -79.8735      43 -79.9278      44 -79.9278      45 -79.1113
      46 -79.1113      47 -79.3622      48 -79.3622      49 -79.7965      50 -78.5601
      51 -78.5601      52 -80.1100      53 -80.1100      54 -80.5892      55 -80.5892
      56 -78.7521      57 -78.7521      58 -77.5585      59 -75.9516      60 -75.9516
      61 -76.1471      62 -76.1471      63 -75.8994      64 -75.8994      65 -75.9223
      66 -75.9223      67 -75.8755      68 -75.8755      69 -76.1534      70 -76.1534
      71 -76.0847      72 -76.0847      73 -75.9056      74 -75.9056      75 -80.8186
      76 -79.7559      77 -82.0854      78 -78.4762      79 -78.4762      80 -81.2205
      81 -81.2205      82 -81.3781      83 -81.3781      84 -77.4960      85 -77.4960
      86 -79.5244      87 -42.6506      88 -43.4027      89 -41.2895      90 -41.2895
      91 -42.7196      92 -42.7196      93 -42.5808      94 -42.5808      95 -43.7180
      96 -43.7180      97 -43.8425      98 -43.8425      99 -44.0767     100 -44.0767
     101 -42.0888     102 -42.0888     103 -42.7369     104 -42.7369     105 -41.5719
     106 -41.3639     107 -44.6329     108 -44.0865     109 -43.9995     110 -45.8544
     111 -44.5731     112 -45.8180     113 -42.4781     114 -42.4781     115 -41.7157
     116 -41.7157     117 -45.1610     118 -45.1610     119 -44.2338     120 -44.2338
     121 -45.0200     122 -45.0200     123 -44.2118     124 -44.2118     125 -41.4832
     126 -41.4832     127 -40.0448     128 -40.0448     129 -41.7469     130 -42.7341
 
 
 
 E-fermi :  -2.1443     XC(G=0):  -4.2306     alpha+bet : -3.1975

 Fermi energy:        -2.1443204753

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0601      2.00000
      2     -31.8287      2.00000
      3     -31.2750      2.00000
      4     -31.2749      2.00000
      5     -30.3341      2.00000
      6     -30.1616      2.00000
      7     -30.0209      2.00000
      8     -30.0201      2.00000
      9     -28.5895      2.00000
     10     -28.5835      2.00000
     11     -28.5408      2.00000
     12     -28.5347      2.00000
     13     -26.6948      2.00000
     14     -25.8748      2.00000
     15     -25.8733      2.00000
     16     -25.8193      2.00000
     17     -25.7817      2.00000
     18     -25.4398      2.00000
     19     -25.2393      2.00000
     20     -25.1837      2.00000
     21     -24.7951      2.00000
     22     -24.7875      2.00000
     23     -24.7584      2.00000
     24     -24.7566      2.00000
     25     -24.6546      2.00000
     26     -24.6521      2.00000
     27     -24.5785      2.00000
     28     -24.5715      2.00000
     29     -24.4643      2.00000
     30     -24.4594      2.00000
     31     -24.4071      2.00000
     32     -24.3686      2.00000
     33     -24.3578      2.00000
     34     -24.2826      2.00000
     35     -24.2702      2.00000
     36     -24.2234      2.00000
     37     -24.2022      2.00000
     38     -24.1846      2.00000
     39     -24.1721      2.00000
     40     -24.1649      2.00000
     41     -23.7455      2.00000
     42     -23.4821      2.00000
     43     -23.4777      2.00000
     44     -23.1527      2.00000
     45     -23.1520      2.00000
     46     -23.1034      2.00000
     47     -23.1008      2.00000
     48     -22.3150      2.00000
     49     -22.1969      2.00000
     50     -22.1951      2.00000
     51     -20.8131      2.00000
     52     -20.8116      2.00000
     53     -20.5520      2.00000
     54     -20.5486      2.00000
     55     -20.5110      2.00000
     56     -20.5092      2.00000
     57     -20.5055      2.00000
     58     -20.5021      2.00000
     59     -20.2518      2.00000
     60     -20.2506      2.00000
     61     -20.2005      2.00000
     62     -20.1978      2.00000
     63     -18.5747      2.00000
     64     -18.1986      2.00000
     65     -17.2209      2.00000
     66     -16.7694      2.00000
     67     -16.7041      2.00000
     68     -15.9531      2.00000
     69     -15.8878      2.00000
     70     -15.8588      2.00000
     71     -15.6100      2.00000
     72     -15.3736      2.00000
     73     -15.3603      2.00000
     74     -15.3597      2.00000
     75     -15.3275      2.00000
     76     -15.1847      2.00000
     77     -14.8271      2.00000
     78     -14.8082      2.00000
     79     -14.8051      2.00000
     80     -14.7713      2.00000
     81     -14.7706      2.00000
     82     -14.7511      2.00000
     83     -14.7437      2.00000
     84     -14.5337      2.00000
     85     -14.3832      2.00000
     86     -14.3669      2.00000
     87     -14.1929      2.00000
     88     -13.9352      2.00000
     89     -13.9097      2.00000
     90     -13.8116      2.00000
     91     -13.7890      2.00000
     92     -13.7329      2.00000
     93     -13.7009      2.00000
     94     -13.6685      2.00000
     95     -13.5959      2.00000
     96     -13.5856      2.00000
     97     -13.5853      2.00000
     98     -13.5549      2.00000
     99     -13.5504      2.00000
    100     -13.5387      2.00000
    101     -13.5371      2.00000
    102     -13.5086      2.00000
    103     -13.5013      2.00000
    104     -13.3830      2.00000
    105     -13.1617      2.00000
    106     -13.0455      2.00000
    107     -12.5375      2.00000
    108     -12.3864      2.00000
    109     -12.3527      2.00000
    110     -12.3147      2.00000
    111     -12.2654      2.00000
    112     -12.1655      2.00000
    113     -12.1166      2.00000
    114     -11.9994      2.00000
    115     -11.9867      2.00000
    116     -11.8296      2.00000
    117     -11.7596      2.00000
    118     -11.7577      2.00000
    119     -11.5934      2.00000
    120     -11.4879      2.00000
    121     -11.3636      2.00000
    122     -11.1734      2.00000
    123     -11.1656      2.00000
    124     -11.0707      2.00000
    125     -11.0637      2.00000
    126     -11.0543      2.00000
    127     -11.0328      2.00000
    128     -11.0293      2.00000
    129     -11.0089      2.00000
    130     -10.9904      2.00000
    131     -10.9710      2.00000
    132     -10.9258      2.00000
    133     -10.7637      2.00000
    134     -10.7405      2.00000
    135     -10.6743      2.00000
    136     -10.6699      2.00000
    137     -10.3466      2.00000
    138     -10.2544      2.00000
    139     -10.1886      2.00000
    140     -10.1135      2.00000
    141     -10.1009      2.00000
    142     -10.0916      2.00000
    143     -10.0516      2.00000
    144      -9.8104      2.00000
    145      -9.7997      2.00000
    146      -9.7776      2.00000
    147      -9.4572      2.00000
    148      -9.4521      2.00000
    149      -9.1639      2.00000
    150      -9.1631      2.00000
    151      -8.8928      2.00000
    152      -8.8518      2.00000
    153      -8.8174      2.00000
    154      -8.7899      2.00000
    155      -8.7507      2.00000
    156      -8.7098      2.00000
    157      -8.6277      2.00000
    158      -8.6066      2.00000
    159      -8.5128      2.00000
    160      -8.4787      2.00000
    161      -8.4524      2.00000
    162      -8.3264      2.00000
    163      -8.3200      2.00000
    164      -8.2875      2.00000
    165      -8.2666      2.00000
    166      -8.2433      2.00000
    167      -8.2144      2.00000
    168      -8.1720      2.00000
    169      -8.1705      2.00000
    170      -8.1352      2.00000
    171      -8.1197      2.00000
    172      -8.0666      2.00000
    173      -8.0558      2.00000
    174      -8.0319      2.00000
    175      -7.9960      2.00000
    176      -7.9803      2.00000
    177      -7.8984      2.00000
    178      -7.8777      2.00000
    179      -7.8554      2.00000
    180      -7.6859      2.00000
    181      -7.6508      2.00000
    182      -7.6303      2.00000
    183      -7.5832      2.00000
    184      -7.5822      2.00000
    185      -7.5633      2.00000
    186      -7.5218      2.00000
    187      -7.5061      2.00000
    188      -7.4699      2.00000
    189      -7.4395      2.00000
    190      -7.4321      2.00000
    191      -7.3965      2.00000
    192      -7.3963      2.00000
    193      -7.3680      2.00000
    194      -7.3261      2.00000
    195      -7.3208      2.00000
    196      -7.2879      2.00000
    197      -7.2875      2.00000
    198      -7.2813      2.00000
    199      -7.2324      2.00000
    200      -6.6971      2.00000
    201      -6.6679      2.00000
    202      -6.6560      2.00000
    203      -6.6358      2.00000
    204      -6.4791      2.00000
    205      -6.4788      2.00000
    206      -6.4566      2.00000
    207      -6.4515      2.00000
    208      -6.4359      2.00000
    209      -6.3190      2.00000
    210      -6.3009      2.00000
    211      -6.2634      2.00000
    212      -6.2067      2.00000
    213      -6.1485      2.00000
    214      -6.1153      2.00000
    215      -6.0923      2.00000
    216      -6.0777      2.00000
    217      -6.0518      2.00000
    218      -6.0315      2.00000
    219      -6.0198      2.00000
    220      -5.9764      2.00000
    221      -5.9268      2.00000
    222      -5.7525      2.00000
    223      -5.6500      2.00000
    224      -5.5978      2.00000
    225      -5.5605      2.00000
    226      -5.4263      2.00000
    227      -5.3971      2.00000
    228      -5.3845      2.00000
    229      -5.3115      2.00000
    230      -5.2956      2.00000
    231      -5.2015      2.00000
    232      -5.1584      2.00000
    233      -5.1188      2.00000
    234      -5.0620      2.00000
    235      -5.0504      2.00000
    236      -4.8334      2.00000
    237      -4.7693      2.00000
    238      -4.7296      2.00000
    239      -4.6949      2.00000
    240      -4.6743      2.00000
    241      -4.5768      2.00000
    242      -4.5160      2.00000
    243      -4.4954      2.00000
    244      -4.4747      2.00000
    245      -4.4639      2.00000
    246      -4.4582      2.00000
    247      -4.4075      2.00000
    248      -4.3767      2.00000
    249      -4.3429      2.00000
    250      -4.3186      2.00000
    251      -4.2427      2.00000
    252      -4.1996      2.00000
    253      -4.1362      2.00000
    254      -4.1296      2.00000
    255      -4.1108      2.00000
    256      -4.0807      2.00000
    257      -4.0417      2.00000
    258      -4.0334      2.00000
    259      -4.0029      2.00000
    260      -3.9849      2.00000
    261      -3.9440      2.00000
    262      -3.9165      2.00000
    263      -3.8815      2.00000
    264      -3.8096      2.00000
    265      -3.7945      2.00000
    266      -3.7605      2.00000
    267      -3.7002      2.00000
    268      -3.5745      2.00000
    269      -2.6445      2.00000
    270      -2.6096      2.00000
    271      -2.3701      2.00000
    272      -2.3651      2.00000
    273      -2.3102      2.00000
    274      -2.3097      2.00000
    275      -2.2659      1.99942
    276      -2.2436      1.99503
    277      -2.2248      1.97713
    278      -2.2174      1.96117
    279      -2.2050      1.91412
    280      -2.1648      1.43703
    281      -2.1537      1.20820
    282      -1.3958      0.00000
    283      -0.7118      0.00000
    284      -0.2988      0.00000
    285      -0.0707      0.00000
    286       0.2265      0.00000
    287       0.2270      0.00000
    288       0.4072      0.00000
    289       0.6941      0.00000
    290       0.8234      0.00000
    291       0.9546      0.00000
    292       1.0084      0.00000
    293       1.0567      0.00000
    294       1.4627      0.00000
    295       1.5618      0.00000
    296       1.6268      0.00000
    297       1.8549      0.00000
    298       1.8931      0.00000
    299       1.9106      0.00000
    300       1.9723      0.00000
    301       2.0170      0.00000
    302       2.0624      0.00000
    303       2.0952      0.00000
    304       2.1160      0.00000
    305       2.2164      0.00000
    306       2.3196      0.00000
    307       2.3863      0.00000
    308       2.4139      0.00000
    309       2.4495      0.00000
    310       2.4658      0.00000
    311       2.5762      0.00000
    312       2.5788      0.00000
    313       2.7044      0.00000
    314       2.7169      0.00000
    315       2.7927      0.00000
    316       2.8472      0.00000
    317       2.9390      0.00000
    318       2.9712      0.00000
    319       2.9800      0.00000
    320       2.9833      0.00000
    321       3.0223      0.00000
    322       3.0597      0.00000
    323       3.1662      0.00000
    324       3.1782      0.00000
    325       3.2142      0.00000
    326       3.2211      0.00000
    327       3.2553      0.00000
    328       3.2830      0.00000
    329       3.3180      0.00000
    330       3.3690      0.00000
    331       3.4037      0.00000
    332       3.4532      0.00000
    333       3.4578      0.00000
    334       3.5060      0.00000
    335       3.6131      0.00000
    336       3.6288      0.00000
    337       3.6375      0.00000
    338       3.7029      0.00000
    339       3.7151      0.00000
    340       3.7170      0.00000
    341       3.7913      0.00000
    342       3.8405      0.00000
    343       3.8544      0.00000
    344       3.9178      0.00000
    345       3.9421      0.00000
    346       3.9478      0.00000
    347       3.9642      0.00000
    348       3.9800      0.00000
    349       4.0699      0.00000
    350       4.0805      0.00000
    351       4.1137      0.00000
    352       4.2158      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0601      2.00000
      2     -31.8287      2.00000
      3     -31.2750      2.00000
      4     -31.2749      2.00000
      5     -30.3341      2.00000
      6     -30.1616      2.00000
      7     -30.0209      2.00000
      8     -30.0201      2.00000
      9     -28.5886      2.00000
     10     -28.5826      2.00000
     11     -28.5417      2.00000
     12     -28.5355      2.00000
     13     -26.6948      2.00000
     14     -25.8748      2.00000
     15     -25.8733      2.00000
     16     -25.8193      2.00000
     17     -25.7817      2.00000
     18     -25.4397      2.00000
     19     -25.2393      2.00000
     20     -25.1838      2.00000
     21     -24.7957      2.00000
     22     -24.7878      2.00000
     23     -24.7587      2.00000
     24     -24.7568      2.00000
     25     -24.6542      2.00000
     26     -24.6518      2.00000
     27     -24.5781      2.00000
     28     -24.5714      2.00000
     29     -24.4598      2.00000
     30     -24.4573      2.00000
     31     -24.4095      2.00000
     32     -24.3700      2.00000
     33     -24.3583      2.00000
     34     -24.2832      2.00000
     35     -24.2696      2.00000
     36     -24.2241      2.00000
     37     -24.2014      2.00000
     38     -24.1848      2.00000
     39     -24.1730      2.00000
     40     -24.1656      2.00000
     41     -23.7455      2.00000
     42     -23.4821      2.00000
     43     -23.4777      2.00000
     44     -23.1526      2.00000
     45     -23.1519      2.00000
     46     -23.1040      2.00000
     47     -23.1013      2.00000
     48     -22.3150      2.00000
     49     -22.1961      2.00000
     50     -22.1943      2.00000
     51     -20.8131      2.00000
     52     -20.8116      2.00000
     53     -20.5518      2.00000
     54     -20.5484      2.00000
     55     -20.5111      2.00000
     56     -20.5089      2.00000
     57     -20.5057      2.00000
     58     -20.5027      2.00000
     59     -20.2522      2.00000
     60     -20.2510      2.00000
     61     -20.2004      2.00000
     62     -20.1977      2.00000
     63     -18.5747      2.00000
     64     -18.1987      2.00000
     65     -17.2210      2.00000
     66     -16.7695      2.00000
     67     -16.7039      2.00000
     68     -15.9530      2.00000
     69     -15.8875      2.00000
     70     -15.8588      2.00000
     71     -15.6098      2.00000
     72     -15.3736      2.00000
     73     -15.3604      2.00000
     74     -15.3590      2.00000
     75     -15.3286      2.00000
     76     -15.1855      2.00000
     77     -14.8229      2.00000
     78     -14.8081      2.00000
     79     -14.8071      2.00000
     80     -14.7710      2.00000
     81     -14.7691      2.00000
     82     -14.7509      2.00000
     83     -14.7443      2.00000
     84     -14.5310      2.00000
     85     -14.3782      2.00000
     86     -14.3725      2.00000
     87     -14.1955      2.00000
     88     -13.9402      2.00000
     89     -13.9097      2.00000
     90     -13.8120      2.00000
     91     -13.7890      2.00000
     92     -13.7334      2.00000
     93     -13.7010      2.00000
     94     -13.6696      2.00000
     95     -13.5938      2.00000
     96     -13.5849      2.00000
     97     -13.5847      2.00000
     98     -13.5577      2.00000
     99     -13.5546      2.00000
    100     -13.5426      2.00000
    101     -13.5364      2.00000
    102     -13.5089      2.00000
    103     -13.5011      2.00000
    104     -13.3845      2.00000
    105     -13.1533      2.00000
    106     -13.0179      2.00000
    107     -12.5330      2.00000
    108     -12.3917      2.00000
    109     -12.3680      2.00000
    110     -12.3495      2.00000
    111     -12.2647      2.00000
    112     -12.1732      2.00000
    113     -12.1232      2.00000
    114     -11.9802      2.00000
    115     -11.9171      2.00000
    116     -11.8174      2.00000
    117     -11.8104      2.00000
    118     -11.7851      2.00000
    119     -11.5897      2.00000
    120     -11.4859      2.00000
    121     -11.3638      2.00000
    122     -11.1722      2.00000
    123     -11.1569      2.00000
    124     -11.0808      2.00000
    125     -11.0406      2.00000
    126     -11.0397      2.00000
    127     -11.0316      2.00000
    128     -11.0313      2.00000
    129     -11.0238      2.00000
    130     -10.9708      2.00000
    131     -10.9677      2.00000
    132     -10.8710      2.00000
    133     -10.7786      2.00000
    134     -10.7714      2.00000
    135     -10.7080      2.00000
    136     -10.7042      2.00000
    137     -10.3470      2.00000
    138     -10.2724      2.00000
    139     -10.1893      2.00000
    140     -10.1173      2.00000
    141     -10.1037      2.00000
    142     -10.0901      2.00000
    143     -10.0544      2.00000
    144      -9.8108      2.00000
    145      -9.7817      2.00000
    146      -9.7624      2.00000
    147      -9.4574      2.00000
    148      -9.4456      2.00000
    149      -9.0777      2.00000
    150      -9.0644      2.00000
    151      -8.9192      2.00000
    152      -8.8895      2.00000
    153      -8.8874      2.00000
    154      -8.8073      2.00000
    155      -8.7757      2.00000
    156      -8.7010      2.00000
    157      -8.6759      2.00000
    158      -8.5975      2.00000
    159      -8.5422      2.00000
    160      -8.4844      2.00000
    161      -8.4621      2.00000
    162      -8.3160      2.00000
    163      -8.2929      2.00000
    164      -8.2756      2.00000
    165      -8.2110      2.00000
    166      -8.2060      2.00000
    167      -8.2038      2.00000
    168      -8.2033      2.00000
    169      -8.1582      2.00000
    170      -8.1528      2.00000
    171      -8.1440      2.00000
    172      -8.0798      2.00000
    173      -8.0775      2.00000
    174      -8.0083      2.00000
    175      -7.9652      2.00000
    176      -7.9597      2.00000
    177      -7.9025      2.00000
    178      -7.8856      2.00000
    179      -7.8585      2.00000
    180      -7.6915      2.00000
    181      -7.6774      2.00000
    182      -7.6344      2.00000
    183      -7.6013      2.00000
    184      -7.5450      2.00000
    185      -7.5268      2.00000
    186      -7.4986      2.00000
    187      -7.4978      2.00000
    188      -7.4640      2.00000
    189      -7.4583      2.00000
    190      -7.4539      2.00000
    191      -7.4063      2.00000
    192      -7.3991      2.00000
    193      -7.3657      2.00000
    194      -7.3267      2.00000
    195      -7.3226      2.00000
    196      -7.2902      2.00000
    197      -7.2900      2.00000
    198      -7.2843      2.00000
    199      -7.2361      2.00000
    200      -6.6835      2.00000
    201      -6.6721      2.00000
    202      -6.6493      2.00000
    203      -6.6364      2.00000
    204      -6.5238      2.00000
    205      -6.4936      2.00000
    206      -6.4915      2.00000
    207      -6.4421      2.00000
    208      -6.3975      2.00000
    209      -6.3522      2.00000
    210      -6.2790      2.00000
    211      -6.2641      2.00000
    212      -6.2190      2.00000
    213      -6.1547      2.00000
    214      -6.1211      2.00000
    215      -6.0990      2.00000
    216      -6.0677      2.00000
    217      -6.0509      2.00000
    218      -6.0147      2.00000
    219      -6.0070      2.00000
    220      -5.9753      2.00000
    221      -5.9271      2.00000
    222      -5.7543      2.00000
    223      -5.6474      2.00000
    224      -5.6052      2.00000
    225      -5.5539      2.00000
    226      -5.3953      2.00000
    227      -5.3863      2.00000
    228      -5.3652      2.00000
    229      -5.3125      2.00000
    230      -5.2944      2.00000
    231      -5.2032      2.00000
    232      -5.1553      2.00000
    233      -5.1086      2.00000
    234      -5.0612      2.00000
    235      -5.0456      2.00000
    236      -4.8652      2.00000
    237      -4.7622      2.00000
    238      -4.7471      2.00000
    239      -4.7050      2.00000
    240      -4.6610      2.00000
    241      -4.5615      2.00000
    242      -4.5449      2.00000
    243      -4.5079      2.00000
    244      -4.4983      2.00000
    245      -4.4897      2.00000
    246      -4.4649      2.00000
    247      -4.4297      2.00000
    248      -4.3854      2.00000
    249      -4.3517      2.00000
    250      -4.3072      2.00000
    251      -4.2221      2.00000
    252      -4.1987      2.00000
    253      -4.1332      2.00000
    254      -4.1326      2.00000
    255      -4.1142      2.00000
    256      -4.0774      2.00000
    257      -4.0579      2.00000
    258      -4.0302      2.00000
    259      -4.0026      2.00000
    260      -3.9707      2.00000
    261      -3.9482      2.00000
    262      -3.9195      2.00000
    263      -3.9013      2.00000
    264      -3.8048      2.00000
    265      -3.7957      2.00000
    266      -3.7572      2.00000
    267      -3.6997      2.00000
    268      -3.5730      2.00000
    269      -2.6451      2.00000
    270      -2.6101      2.00000
    271      -2.3543      2.00000
    272      -2.3506      2.00000
    273      -2.3060      2.00000
    274      -2.3027      1.99999
    275      -2.2731      1.99973
    276      -2.2474      1.99644
    277      -2.2054      1.91596
    278      -2.1949      1.84741
    279      -2.1781      1.66025
    280      -2.1657      1.45449
    281      -2.1275      0.63364
    282      -1.1168      0.00000
    283      -0.8299      0.00000
    284      -0.5438      0.00000
    285      -0.4049      0.00000
    286      -0.0836      0.00000
    287       0.4934      0.00000
    288       0.6933      0.00000
    289       0.7905      0.00000
    290       0.9262      0.00000
    291       1.0048      0.00000
    292       1.0269      0.00000
    293       1.3181      0.00000
    294       1.5198      0.00000
    295       1.5244      0.00000
    296       1.5579      0.00000
    297       1.5936      0.00000
    298       1.6837      0.00000
    299       1.7995      0.00000
    300       1.9124      0.00000
    301       1.9777      0.00000
    302       2.1346      0.00000
    303       2.1497      0.00000
    304       2.2342      0.00000
    305       2.3314      0.00000
    306       2.3885      0.00000
    307       2.4229      0.00000
    308       2.4922      0.00000
    309       2.5333      0.00000
    310       2.5709      0.00000
    311       2.7076      0.00000
    312       2.7462      0.00000
    313       2.7588      0.00000
    314       2.7850      0.00000
    315       2.7990      0.00000
    316       2.8326      0.00000
    317       2.8964      0.00000
    318       2.9206      0.00000
    319       2.9485      0.00000
    320       3.0400      0.00000
    321       3.0540      0.00000
    322       3.1054      0.00000
    323       3.1273      0.00000
    324       3.1388      0.00000
    325       3.1790      0.00000
    326       3.1865      0.00000
    327       3.2021      0.00000
    328       3.2536      0.00000
    329       3.2838      0.00000
    330       3.3628      0.00000
    331       3.3824      0.00000
    332       3.4310      0.00000
    333       3.4574      0.00000
    334       3.5125      0.00000
    335       3.5502      0.00000
    336       3.5965      0.00000
    337       3.6068      0.00000
    338       3.6786      0.00000
    339       3.6828      0.00000
    340       3.7188      0.00000
    341       3.7264      0.00000
    342       3.8019      0.00000
    343       3.8373      0.00000
    344       3.8555      0.00000
    345       3.8571      0.00000
    346       3.9487      0.00000
    347       3.9567      0.00000
    348       3.9996      0.00000
    349       4.0300      0.00000
    350       4.0692      0.00000
    351       4.0863      0.00000
    352       4.1106      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.638  -0.321   0.000  -0.001   0.003   0.000  -0.001   0.002
 -0.321  -1.848   0.000  -0.001   0.004   0.000  -0.001   0.004
  0.000   0.000 -17.289  -0.000  -0.000 -17.023  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.304  -0.001  -0.000 -17.038  -0.001
  0.003   0.004  -0.000  -0.001 -17.308  -0.000  -0.001 -17.042
  0.000   0.000 -17.023  -0.000  -0.000 -16.755  -0.000  -0.000
 -0.001  -0.001  -0.000 -17.038  -0.001  -0.000 -16.769  -0.001
  0.002   0.004  -0.000  -0.001 -17.042  -0.000  -0.001 -16.773
 -0.000  -0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000  -0.000   0.004  -0.001  -0.000   0.003  -0.001
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.021   0.064   0.000   0.021  -0.065   0.000   0.000   0.002   0.001   0.005
 -0.007   0.181   0.000   0.034  -0.184   0.000  -0.022   0.145   0.000   0.000  -0.009  -0.007  -0.017
  0.000   0.000   3.932   0.000   0.000  -1.802   0.000   0.000  -0.070   0.052   0.000   0.000   0.000
 -0.021   0.034   0.000   2.670  -0.205   0.000  -0.724   0.188   0.000   0.000  -0.004  -0.019  -0.039
  0.064  -0.184   0.000  -0.205   2.478   0.000   0.188  -0.573   0.000   0.000   0.027  -0.022   0.003
  0.000   0.000  -1.802   0.000   0.000   1.688   0.000   0.000   0.058  -0.044   0.000   0.000   0.000
  0.021  -0.022   0.000  -0.724   0.188   0.000   0.787  -0.171   0.000   0.000   0.007   0.012   0.034
 -0.065   0.145   0.000   0.188  -0.573   0.000  -0.171   0.675   0.000   0.000  -0.021   0.020  -0.009
  0.000   0.000  -0.070   0.000   0.000   0.058   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.052   0.000   0.000  -0.044   0.000   0.000  -0.002   0.008   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.004   0.027   0.000   0.007  -0.021   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.007   0.000  -0.019  -0.022   0.000   0.012   0.020   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.017   0.000  -0.039   0.003   0.000   0.034  -0.009   0.000   0.000   0.001   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196108
  Edisp (eV):   -8.39780

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   91656.13558 90090.04770************     0.00000    -0.00000   153.43548
  Hartree100744.58856 99831.45943-88453.88085    -0.00000    -0.00000   199.18541
  E(xc)   -2501.97175 -2505.40765 -2505.22834     0.00000    -0.00000     1.04301
  Local  ************************182598.08183    -0.00000     0.00000  -340.95788
  n-local  -662.95014  -676.64214  -673.59993     0.00000     0.00000    -9.67343
  augment   148.43589   161.36214   161.55316    -0.00000     0.00000    -1.85621
  Kinetic 10100.26994 10314.31986 10276.50160     0.00000    -0.00000    -1.95423
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.62929    -8.75913    -7.10998    -0.00000     0.00000     0.44274
  -------------------------------------------------------------------------------------
  Total       6.73755     9.37449    -3.62203     0.00000     0.00000    -0.33510
  in kB       2.92977     4.07643    -1.57501     0.00000     0.00000    -0.14572
  external pressure =        1.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
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   -.728E+02 0.242E+02 -.209E+01   0.801E+02 -.252E+02 0.630E+01   -.723E+01 0.988E+00 -.430E+01   0.801E-03 0.212E-02 -.215E-02
   -.728E+02 -.242E+02 -.209E+01   0.801E+02 0.252E+02 0.630E+01   -.723E+01 -.988E+00 -.430E+01   0.801E-03 -.212E-02 -.215E-02
   0.201E+01 0.735E+02 0.116E+03   -.325E+01 -.800E+02 -.120E+03   0.122E+01 0.649E+01 0.429E+01   0.116E-02 0.615E-03 -.204E-02
   0.201E+01 -.735E+02 0.116E+03   -.325E+01 0.800E+02 -.120E+03   0.122E+01 -.649E+01 0.429E+01   0.116E-02 -.615E-03 -.204E-02
   0.562E+02 0.292E+02 -.198E+03   -.615E+02 -.324E+02 0.204E+03   0.534E+01 0.338E+01 -.556E+01   -.205E-04 0.141E-02 -.201E-03
   0.562E+02 -.292E+02 -.198E+03   -.615E+02 0.324E+02 0.204E+03   0.534E+01 -.338E+01 -.556E+01   -.205E-04 -.141E-02 -.201E-03
   -.598E+00 -.522E+02 -.152E+03   0.202E+01 0.591E+02 0.153E+03   -.139E+01 -.700E+01 -.134E+01   0.337E-03 0.811E-03 -.733E-03
   -.598E+00 0.522E+02 -.152E+03   0.202E+01 -.591E+02 0.153E+03   -.139E+01 0.700E+01 -.134E+01   0.337E-03 -.811E-03 -.733E-03
   0.758E+02 0.254E+02 -.166E+03   -.832E+02 -.278E+02 0.168E+03   0.734E+01 0.246E+01 -.284E+01   -.297E-02 0.152E-02 -.930E-03
   0.758E+02 -.254E+02 -.166E+03   -.832E+02 0.278E+02 0.168E+03   0.734E+01 -.246E+01 -.284E+01   -.297E-02 -.152E-02 -.930E-03
   -.419E+02 0.593E+02 -.155E+03   0.465E+02 -.651E+02 0.157E+03   -.444E+01 0.554E+01 -.128E+01   -.719E-03 0.207E-02 -.166E-02
   -.419E+02 -.593E+02 -.155E+03   0.465E+02 0.651E+02 0.157E+03   -.444E+01 -.554E+01 -.128E+01   -.719E-03 -.207E-02 -.166E-02
   -.344E+02 0.837E+02 0.829E+02   0.386E+02 -.909E+02 -.845E+02   -.411E+01 0.693E+01 0.161E+01   -.356E-02 0.942E-03 -.486E-02
   -.344E+02 -.837E+02 0.829E+02   0.386E+02 0.909E+02 -.845E+02   -.411E+01 -.693E+01 0.161E+01   -.356E-02 -.942E-03 -.486E-02
   0.190E+02 0.980E+01 0.111E+03   -.226E+02 -.929E+01 -.115E+03   0.359E+01 -.646E+00 0.468E+01   -.126E-01 0.432E-03 -.144E-01
   0.190E+02 -.980E+01 0.111E+03   -.226E+02 0.929E+01 -.115E+03   0.359E+01 0.646E+00 0.468E+01   -.126E-01 -.432E-03 -.144E-01
   0.200E+02 0.319E-13 -.257E+02   -.223E+02 -.891E-13 0.303E+02   0.216E+01 0.000E+00 -.417E+01   0.527E-03 -.152E-12 -.170E-02
   0.752E+02 0.628E-13 -.276E+02   -.828E+02 -.431E-13 0.254E+02   0.762E+01 0.000E+00 0.224E+01   -.634E-03 -.125E-12 -.786E-03
 -----------------------------------------------------------------------------------------------
   0.410E+02 0.285E-10 -.287E+03   0.142E-13 -.469E-13 -.332E-11   -.411E+02 0.000E+00 0.288E+03   0.108E+00 0.752E-11 -.119E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.34026      8.02780      1.11159        -0.023786      0.000000      0.065594
      4.95738      8.02780      5.64259        -0.029999      0.000000     -0.126350
      5.33171     12.93993      4.22335         0.011485      0.044484     -0.025064
      5.33171      3.11567      4.22335         0.011485     -0.044484     -0.025064
      0.60421      0.00000      5.38700        -0.019144      0.000000     -0.144772
      3.15676      0.00000      0.88531        -0.075862      0.000000     -0.059678
      2.68898      5.36681      1.62495        -0.021718      0.025182     -0.001843
      2.68898     10.68879      1.62495        -0.021718     -0.025182     -0.001843
      9.17133     11.75756      3.08356        -0.001174      0.185801      0.043620
      9.17133      4.29804      3.08356        -0.001174     -0.185801      0.043620
      1.06294     11.74478      8.65024         0.034984     -0.000314     -0.056512
      1.06294      4.31082      8.65024         0.034984      0.000314     -0.056512
      8.05961      0.00000      8.99314        -0.222523      0.000000      0.167052
      3.12697      8.02780      9.21294         0.071293      0.000000      0.031515
      5.88172     12.31883      8.25777        -0.036732      0.040736      0.066539
      5.88172      3.73677      8.25777        -0.036732     -0.040736      0.066539
      8.47201     13.38696      7.18585         0.307780      0.226117     -0.355523
      8.47201      2.66864      7.18585         0.307780     -0.226117     -0.355523
      3.63669     10.82462      7.52845         0.058702      0.080554     -0.011410
      3.63669      5.23098      7.52845         0.058702     -0.080554     -0.011410
      9.18052      5.27656      0.57645         0.113852      0.470399     -0.117887
      9.18052     10.77904      0.57645         0.113852     -0.470399     -0.117887
      4.80784      2.95764      0.79168         0.035403     -0.097578      0.300973
      4.80784     13.09796      0.79168         0.035403      0.097578      0.300973
      1.84926      8.02780      5.20257        -0.047242      0.000000      0.101468
      8.04962      8.02780      9.04619         0.079088      0.000000      0.067684
      2.89040     14.08592      6.36836         0.041894      0.015198     -0.025016
      2.89040      1.96968      6.36836         0.041894     -0.015198     -0.025016
      6.72508      0.00000      4.51134         0.179092      0.000000     -0.323016
      0.25057      0.00000      2.40971         0.050987      0.000000     -0.040946
      5.62991      6.14100      3.40244         0.008727      0.009550      0.029023
      5.62991      9.91460      3.40244         0.008727     -0.009550      0.029023
      3.97618     11.84817      8.59574        -0.090768     -0.086591      0.061211
      3.97618      4.20743      8.59574        -0.090768      0.086591      0.061211
      8.86625     12.16678      7.97342         0.009178     -0.353505      0.144705
      8.86625      3.88882      7.97342         0.009178      0.353505      0.144705
      6.98477     13.38180      7.08553        -0.229374     -0.006385     -0.036135
      6.98477      2.67380      7.08553        -0.229374      0.006385     -0.036135
      8.84461     14.57368      8.08615        -0.056026     -0.088878     -0.006823
      8.84461      1.48192      8.08615        -0.056026      0.088878     -0.006823
      3.94858      9.47288      8.11236         0.110550     -0.037695     -0.019342
      3.94858      6.58272      8.11236         0.110550      0.037695     -0.019342
      2.17541     10.91097      7.27243        -0.195459     -0.058338      0.037045
      2.17541      5.14463      7.27243        -0.195459      0.058338      0.037045
      9.14763     13.51228      5.92620        -0.101817     -0.083062      0.182860
      9.14763      2.54332      5.92620        -0.101817      0.083062      0.182860
      4.46958     11.04223      6.35521         0.102212      0.039076      0.071806
      4.46958      5.01337      6.35521         0.102212     -0.039076      0.071806
      1.42772      8.02780      8.14619         0.007583      0.000000      0.077458
      7.99839     11.02347      4.74441        -0.045319     -0.105488     -0.033748
      7.99839      5.03213      4.74441        -0.045319      0.105488     -0.033748
      1.64820     13.63102      8.98371        -0.134195      0.164227     -0.068305
      1.64820      2.42458      8.98371        -0.134195     -0.164227     -0.068305
      6.40715     10.51149      8.92610         0.037448      0.208463     -0.077438
      6.40715      5.54411      8.92610         0.037448     -0.208463     -0.077438
      1.18870     10.86339      4.37561        -0.068911      0.065950     -0.131674
      1.18870      5.19221      4.37561        -0.068911     -0.065950     -0.131674
      3.21799      8.02780      2.23309        -0.170563      0.000000     -0.019092
      4.60215      4.32432      0.27629         0.054960      0.067924     -0.087029
      4.60215     11.73128      0.27629         0.054960     -0.067924     -0.087029
      9.19127      3.84406      0.98482        -0.107374     -0.603466     -0.002997
      9.19127     12.21154      0.98482        -0.107374      0.603466     -0.002997
      0.78637      5.59605     -0.19822        -0.004860      0.089563      0.006356
      0.78637     10.45955     -0.19822        -0.004860     -0.089563      0.006356
      7.95993      5.67581     -0.12575         0.004986      0.093803      0.128349
      7.95993     10.37979     -0.12575         0.004986     -0.093803      0.128349
      4.45888      1.95508     -0.22657         0.009690     -0.084780     -0.172906
      4.45888     14.10052     -0.22657         0.009690      0.084780     -0.172906
      6.23823      2.79269      1.19350        -0.090277     -0.030771     -0.118494
      6.23823     13.26291      1.19350        -0.090277      0.030771     -0.118494
      9.25321      5.98065      1.97051        -0.043452      0.184994     -0.036929
      9.25321     10.07495      1.97051        -0.043452     -0.184994     -0.036929
      3.94303      2.73130      2.02533        -0.099539      0.011611      0.095515
      3.94303     13.32430      2.02533        -0.099539     -0.011611      0.095515
      5.04837      8.02780     10.24671        -0.023359      0.000000      0.023583
      6.48843      0.00000     10.12529        -0.194431      0.000000     -0.228257
     -0.20837      0.00000     10.54584        -0.170859      0.000000     -0.050862
      1.07418      2.89319      3.10252         0.098312     -0.155194      0.120262
      1.07418     13.16241      3.10252         0.098312      0.155194      0.120262
      6.03371     13.34532     10.02340        -0.003881     -0.029680     -0.104796
      6.03371      2.71028     10.02340        -0.003881      0.029680     -0.104796
      0.91462     10.64208     10.33328        -0.138654      0.103943     -0.059318
      0.91462      5.41352     10.33328        -0.138654     -0.103943     -0.059318
      7.81155      2.72332      3.11648         0.084433      0.213609      0.143737
      7.81155     13.33228      3.11648         0.084433     -0.213609      0.143737
      5.22451      0.00000      7.05078         0.154488      0.000000      0.067307
      1.47169      8.02780      7.13902         0.099283      0.000000     -0.121104
      0.48415      8.02780      8.41122        -0.214655      0.000000      0.123468
      7.20046     10.52765      4.34698         0.046842      0.021623     -0.060852
      7.20046      5.52795      4.34698         0.046842     -0.021623     -0.060852
      8.55655     10.35551      5.17833         0.022998     -0.033152     -0.092787
      8.55655      5.70009      5.17833         0.022998      0.033152     -0.092787
      2.22918     13.82465      8.14950         0.119835      0.049383     -0.049204
      2.22918      2.23095      8.14950         0.119835     -0.049383     -0.049204
      0.82304     14.13899      8.75494         0.056420      0.005536      0.078983
      0.82304      1.91661      8.75494         0.056420     -0.005536      0.078983
      7.16709      9.89653      8.75803        -0.039005     -0.008621      0.080962
      7.16709      6.15907      8.75803        -0.039005      0.008621      0.080962
      5.59791      9.94535      8.89422         0.029752     -0.065423     -0.000672
      5.59791      6.11025      8.89422         0.029752      0.065423     -0.000672
      1.36526      9.90381      4.55381        -0.016977      0.037814      0.015640
      1.36526      6.15179      4.55381        -0.016977     -0.037814      0.015640
      1.56305     11.34581      5.13243         0.035435      0.007752      0.074259
      1.56305      4.70979      5.13243         0.035435     -0.007752      0.074259
      2.75052      8.02780      3.09337         0.025248      0.000000     -0.017017
      4.16525      8.02780      2.47736         0.039768      0.000000      0.068220
      5.08782      8.02780     11.21939         0.005853      0.000000      0.004279
      5.98552      8.02780      9.90590        -0.003616      0.000000      0.146554
      5.27517      0.00000      8.01674        -0.098161      0.000000      0.001504
     -0.45722      0.00000     11.48566         0.208650      0.000000     -0.043111
      5.53490      0.00000      9.94407         0.014833      0.000000      0.030295
      0.75883      0.00000     10.44363        -0.003617      0.000000      0.206187
      1.89941      2.76589      3.59680         0.091926      0.063204     -0.083901
      1.89941     13.28971      3.59680         0.091926     -0.063204     -0.083901
      0.93676      2.06633      2.57827        -0.050418     -0.045183     -0.004540
      0.93676     13.98927      2.57827        -0.050418      0.045183     -0.004540
      5.41266     12.97598     10.67461         0.042007      0.168782      0.101997
      5.41266      3.07962     10.67461         0.042007     -0.168782      0.101997
      6.20285     14.31559     10.21882         0.066011     -0.093167     -0.013916
      6.20285      1.74001     10.21882         0.066011      0.093167     -0.013916
      0.04588     10.34112     10.66672        -0.090457     -0.014563     -0.047560
      0.04588      5.71448     10.66672        -0.090457      0.014563     -0.047560
      1.52191      9.86176     10.50244         0.185371     -0.170798     -0.009984
      1.52191      6.19384     10.50244         0.185371      0.170798     -0.009984
      8.30000      1.90143      2.91658         0.023986     -0.159712     -0.006000
      8.30000     14.15417      2.91658         0.023986      0.159712     -0.006000
      7.17744      2.81932      2.30441         0.042133     -0.107707     -0.122553
      7.17744     13.23628      2.30441         0.042133      0.107707     -0.122553
      6.12215      0.00000      5.66879        -0.138239      0.000000      0.413349
      4.26741      0.00000      6.80178         0.058034      0.000000      0.093317
 -----------------------------------------------------------------------------------
    total drift:                                0.017929      0.000000      0.028534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.6722753634 eV

  energy  without entropy=     -665.5987101671  energy(sigma->0) =     -665.63549277
 
 d Force = 0.3219819E-01[ 0.324E-02, 0.612E-01]  d Energy = 0.3290051E-01-0.702E-03
 d Force = 0.1561328E+03[ 0.156E+03, 0.156E+03]  d Ewald  = 0.1561333E+03-0.541E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3399297E-01  (-0.8104752E+00)
 number of electron     560.0000041 magnetization 
 augmentation part       34.5978011 magnetization 

  free energy =  -0.657308931941E+03  energy without entropy=  -0.657233234443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1319432E+00  (-0.1665714E+00)
 number of electron     560.0000041 magnetization 
 augmentation part       34.6163629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2496
  0.2496

  free energy =  -0.657440875140E+03  energy without entropy=  -0.657376632184E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.7982288E-01  (-0.5075066E-01)
 number of electron     560.0000044 magnetization 
 augmentation part       34.7694829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2375
  0.3248  0.1501

  free energy =  -0.657361052256E+03  energy without entropy=  -0.657313521319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3028446E-01  (-0.4195681E-01)
 number of electron     560.0000040 magnetization 
 augmentation part       34.5402790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4416
  1.0049  0.2247  0.0953

  free energy =  -0.657330767797E+03  energy without entropy=  -0.657249821718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.6052302E-02  (-0.2048521E-02)
 number of electron     560.0000042 magnetization 
 augmentation part       34.6389956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5629
  1.1677  0.7754  0.2151  0.0933

  free energy =  -0.657324715494E+03  energy without entropy=  -0.657256574742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7651656E-03  (-0.1976814E-02)
 number of electron     560.0000041 magnetization 
 augmentation part       34.6039254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  1.4504  0.8215  0.6463  0.2080  0.0933

  free energy =  -0.657323950329E+03  energy without entropy=  -0.657249709352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.2347634E-02  (-0.6496692E-02)
 number of electron     560.0000041 magnetization 
 augmentation part       34.6213930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  2.1196  1.0085  0.4316  0.4316  0.0933  0.2028

  free energy =  -0.657326297962E+03  energy without entropy=  -0.657256444236E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1902270E-02  (-0.6555162E-02)
 number of electron     560.0000041 magnetization 
 augmentation part       34.5971843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7258
  2.3222  0.9096  0.6846  0.6065  0.0933  0.1960  0.2681

  free energy =  -0.657324395693E+03  energy without entropy=  -0.657248499858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1214103E-02  (-0.7926331E-03)
 number of electron     560.0000041 magnetization 
 augmentation part       34.6143626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.3940  1.1019  1.1019  0.6515  0.4786  0.0933  0.1969  0.2804

  free energy =  -0.657323181590E+03  energy without entropy=  -0.657250181520E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6212795E-04  (-0.1517514E-04)
 number of electron     560.0000041 magnetization 
 augmentation part       34.6143626 magnetization 

  free energy =  -0.657323243718E+03  energy without entropy=  -0.657249960416E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4630       2 -39.3501       3 -38.5519       4 -38.5519       5 -39.1192
       6 -37.6083       7 -37.2941       8 -37.2941       9 -42.0381      10 -42.0381
      11 -44.9399      12 -44.9399      13 -45.0458      14 -44.4190      15 -44.9831
      16 -44.9831      17-100.1104      18-100.1104      19-100.1120      20-100.1120
      21 -96.2458      22 -96.2458      23 -96.1919      24 -96.1919      25 -97.5594
      26 -98.6164      27 -97.1484      28 -97.1484      29 -98.4042      30 -96.2140
      31 -96.0987      32 -96.0987      33 -79.7214      34 -79.7214      35 -79.8847
      36 -79.8847      37 -79.9197      38 -79.9197      39 -80.0638      40 -80.0638
      41 -79.8832      42 -79.8832      43 -79.9289      44 -79.9289      45 -79.1555
      46 -79.1555      47 -79.3782      48 -79.3782      49 -79.7846      50 -78.5773
      51 -78.5773      52 -80.1036      53 -80.1036      54 -80.5797      55 -80.5797
      56 -78.7744      57 -78.7744      58 -77.5713      59 -75.9476      60 -75.9476
      61 -76.1175      62 -76.1175      63 -75.9052      64 -75.9052      65 -75.9227
      66 -75.9227      67 -75.8742      68 -75.8742      69 -76.1632      70 -76.1632
      71 -76.1332      72 -76.1332      73 -75.9000      74 -75.9000      75 -80.8170
      76 -79.7672      77 -82.0763      78 -78.4742      79 -78.4742      80 -81.2076
      81 -81.2076      82 -81.3552      83 -81.3552      84 -77.4790      85 -77.4790
      86 -79.5392      87 -42.6338      88 -43.3602      89 -41.3149      90 -41.3149
      91 -42.7410      92 -42.7410      93 -42.5627      94 -42.5627      95 -43.7321
      96 -43.7321      97 -43.8335      98 -43.8335      99 -44.0600     100 -44.0600
     101 -42.1096     102 -42.1096     103 -42.7418     104 -42.7418     105 -41.6011
     106 -41.3516     107 -44.6287     108 -44.0842     109 -44.0180     110 -45.8987
     111 -44.6010     112 -45.7670     113 -42.4891     114 -42.4891     115 -41.7125
     116 -41.7125     117 -45.1509     118 -45.1509     119 -44.2131     120 -44.2131
     121 -45.0084     122 -45.0084     123 -44.1666     124 -44.1666     125 -41.4354
     126 -41.4354     127 -40.0004     128 -40.0004     129 -41.6772     130 -42.7282
 
 
 
 E-fermi :  -2.1407     XC(G=0):  -4.2238     alpha+bet : -3.1975

 Fermi energy:        -2.1406731152

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0732      2.00000
      2     -31.8416      2.00000
      3     -31.2745      2.00000
      4     -31.2745      2.00000
      5     -30.3285      2.00000
      6     -30.1727      2.00000
      7     -30.0334      2.00000
      8     -30.0327      2.00000
      9     -28.5870      2.00000
     10     -28.5809      2.00000
     11     -28.5233      2.00000
     12     -28.5171      2.00000
     13     -26.6893      2.00000
     14     -25.8478      2.00000
     15     -25.8463      2.00000
     16     -25.8048      2.00000
     17     -25.7654      2.00000
     18     -25.4343      2.00000
     19     -25.2249      2.00000
     20     -25.1718      2.00000
     21     -24.7908      2.00000
     22     -24.7830      2.00000
     23     -24.7488      2.00000
     24     -24.7469      2.00000
     25     -24.6499      2.00000
     26     -24.6475      2.00000
     27     -24.5745      2.00000
     28     -24.5676      2.00000
     29     -24.4588      2.00000
     30     -24.4540      2.00000
     31     -24.3999      2.00000
     32     -24.3281      2.00000
     33     -24.3234      2.00000
     34     -24.2907      2.00000
     35     -24.2615      2.00000
     36     -24.2475      2.00000
     37     -24.2132      2.00000
     38     -24.1987      2.00000
     39     -24.1742      2.00000
     40     -24.1721      2.00000
     41     -23.7646      2.00000
     42     -23.4977      2.00000
     43     -23.4933      2.00000
     44     -23.1720      2.00000
     45     -23.1715      2.00000
     46     -23.1106      2.00000
     47     -23.1077      2.00000
     48     -22.3245      2.00000
     49     -22.1542      2.00000
     50     -22.1523      2.00000
     51     -20.7873      2.00000
     52     -20.7862      2.00000
     53     -20.5543      2.00000
     54     -20.5506      2.00000
     55     -20.5199      2.00000
     56     -20.5183      2.00000
     57     -20.4981      2.00000
     58     -20.4944      2.00000
     59     -20.2385      2.00000
     60     -20.2372      2.00000
     61     -20.2296      2.00000
     62     -20.2271      2.00000
     63     -18.5294      2.00000
     64     -18.1870      2.00000
     65     -17.2315      2.00000
     66     -16.7798      2.00000
     67     -16.7147      2.00000
     68     -15.9651      2.00000
     69     -15.8898      2.00000
     70     -15.8714      2.00000
     71     -15.6233      2.00000
     72     -15.3848      2.00000
     73     -15.3725      2.00000
     74     -15.3713      2.00000
     75     -15.3413      2.00000
     76     -15.1960      2.00000
     77     -14.8237      2.00000
     78     -14.8076      2.00000
     79     -14.8025      2.00000
     80     -14.7709      2.00000
     81     -14.7694      2.00000
     82     -14.7507      2.00000
     83     -14.7430      2.00000
     84     -14.5334      2.00000
     85     -14.3841      2.00000
     86     -14.3765      2.00000
     87     -14.1989      2.00000
     88     -13.9320      2.00000
     89     -13.9044      2.00000
     90     -13.8064      2.00000
     91     -13.7838      2.00000
     92     -13.7221      2.00000
     93     -13.7131      2.00000
     94     -13.6795      2.00000
     95     -13.6073      2.00000
     96     -13.5980      2.00000
     97     -13.5978      2.00000
     98     -13.5667      2.00000
     99     -13.5491      2.00000
    100     -13.5203      2.00000
    101     -13.5132      2.00000
    102     -13.5118      2.00000
    103     -13.4998      2.00000
    104     -13.3750      2.00000
    105     -13.1451      2.00000
    106     -13.0323      2.00000
    107     -12.5305      2.00000
    108     -12.3818      2.00000
    109     -12.3503      2.00000
    110     -12.3009      2.00000
    111     -12.2680      2.00000
    112     -12.1689      2.00000
    113     -12.1131      2.00000
    114     -11.9903      2.00000
    115     -11.9780      2.00000
    116     -11.8314      2.00000
    117     -11.7565      2.00000
    118     -11.7543      2.00000
    119     -11.5958      2.00000
    120     -11.4995      2.00000
    121     -11.3745      2.00000
    122     -11.1751      2.00000
    123     -11.1643      2.00000
    124     -11.0744      2.00000
    125     -11.0628      2.00000
    126     -11.0562      2.00000
    127     -11.0491      2.00000
    128     -11.0377      2.00000
    129     -10.9990      2.00000
    130     -10.9913      2.00000
    131     -10.9732      2.00000
    132     -10.9250      2.00000
    133     -10.7574      2.00000
    134     -10.7354      2.00000
    135     -10.6646      2.00000
    136     -10.6587      2.00000
    137     -10.3367      2.00000
    138     -10.2507      2.00000
    139     -10.1851      2.00000
    140     -10.1266      2.00000
    141     -10.1142      2.00000
    142     -10.0984      2.00000
    143     -10.0440      2.00000
    144      -9.8043      2.00000
    145      -9.7959      2.00000
    146      -9.7718      2.00000
    147      -9.4373      2.00000
    148      -9.4320      2.00000
    149      -9.1600      2.00000
    150      -9.1570      2.00000
    151      -8.8995      2.00000
    152      -8.8443      2.00000
    153      -8.8220      2.00000
    154      -8.7779      2.00000
    155      -8.7448      2.00000
    156      -8.7088      2.00000
    157      -8.6217      2.00000
    158      -8.5985      2.00000
    159      -8.5100      2.00000
    160      -8.4808      2.00000
    161      -8.4565      2.00000
    162      -8.3323      2.00000
    163      -8.3183      2.00000
    164      -8.2903      2.00000
    165      -8.2614      2.00000
    166      -8.2414      2.00000
    167      -8.2110      2.00000
    168      -8.1673      2.00000
    169      -8.1611      2.00000
    170      -8.1355      2.00000
    171      -8.1160      2.00000
    172      -8.0680      2.00000
    173      -8.0514      2.00000
    174      -8.0221      2.00000
    175      -7.9953      2.00000
    176      -7.9787      2.00000
    177      -7.8950      2.00000
    178      -7.8804      2.00000
    179      -7.8568      2.00000
    180      -7.6845      2.00000
    181      -7.6527      2.00000
    182      -7.6371      2.00000
    183      -7.5880      2.00000
    184      -7.5819      2.00000
    185      -7.5587      2.00000
    186      -7.5196      2.00000
    187      -7.5085      2.00000
    188      -7.4737      2.00000
    189      -7.4350      2.00000
    190      -7.4341      2.00000
    191      -7.4034      2.00000
    192      -7.3973      2.00000
    193      -7.3722      2.00000
    194      -7.3260      2.00000
    195      -7.3206      2.00000
    196      -7.2868      2.00000
    197      -7.2864      2.00000
    198      -7.2832      2.00000
    199      -7.2284      2.00000
    200      -6.6877      2.00000
    201      -6.6761      2.00000
    202      -6.6440      2.00000
    203      -6.6298      2.00000
    204      -6.4730      2.00000
    205      -6.4726      2.00000
    206      -6.4523      2.00000
    207      -6.4508      2.00000
    208      -6.4402      2.00000
    209      -6.3205      2.00000
    210      -6.2974      2.00000
    211      -6.2726      2.00000
    212      -6.2145      2.00000
    213      -6.1451      2.00000
    214      -6.1285      2.00000
    215      -6.1077      2.00000
    216      -6.0872      2.00000
    217      -6.0694      2.00000
    218      -6.0518      2.00000
    219      -6.0390      2.00000
    220      -5.9848      2.00000
    221      -5.9442      2.00000
    222      -5.7431      2.00000
    223      -5.6413      2.00000
    224      -5.6078      2.00000
    225      -5.5715      2.00000
    226      -5.4235      2.00000
    227      -5.3987      2.00000
    228      -5.3928      2.00000
    229      -5.3244      2.00000
    230      -5.3034      2.00000
    231      -5.2141      2.00000
    232      -5.1678      2.00000
    233      -5.1300      2.00000
    234      -5.0700      2.00000
    235      -5.0597      2.00000
    236      -4.8267      2.00000
    237      -4.7787      2.00000
    238      -4.7231      2.00000
    239      -4.7042      2.00000
    240      -4.6849      2.00000
    241      -4.5850      2.00000
    242      -4.5170      2.00000
    243      -4.5054      2.00000
    244      -4.4810      2.00000
    245      -4.4688      2.00000
    246      -4.4533      2.00000
    247      -4.4206      2.00000
    248      -4.3719      2.00000
    249      -4.3301      2.00000
    250      -4.3102      2.00000
    251      -4.2414      2.00000
    252      -4.2042      2.00000
    253      -4.1372      2.00000
    254      -4.1277      2.00000
    255      -4.1077      2.00000
    256      -4.0807      2.00000
    257      -4.0451      2.00000
    258      -4.0373      2.00000
    259      -4.0036      2.00000
    260      -3.9929      2.00000
    261      -3.9479      2.00000
    262      -3.9211      2.00000
    263      -3.8842      2.00000
    264      -3.8089      2.00000
    265      -3.8048      2.00000
    266      -3.7715      2.00000
    267      -3.7121      2.00000
    268      -3.5865      2.00000
    269      -2.6476      2.00000
    270      -2.6133      2.00000
    271      -2.3798      2.00000
    272      -2.3745      2.00000
    273      -2.3138      2.00000
    274      -2.3136      2.00000
    275      -2.2655      1.99958
    276      -2.2439      1.99650
    277      -2.2208      1.97650
    278      -2.2136      1.96073
    279      -2.2016      1.91496
    280      -2.1610      1.43549
    281      -2.1501      1.20929
    282      -1.3903      0.00000
    283      -0.7005      0.00000
    284      -0.2891      0.00000
    285      -0.0604      0.00000
    286       0.2305      0.00000
    287       0.2323      0.00000
    288       0.4094      0.00000
    289       0.6982      0.00000
    290       0.8349      0.00000
    291       0.9507      0.00000
    292       1.0080      0.00000
    293       1.0693      0.00000
    294       1.4600      0.00000
    295       1.5621      0.00000
    296       1.6340      0.00000
    297       1.8592      0.00000
    298       1.8958      0.00000
    299       1.9031      0.00000
    300       1.9724      0.00000
    301       2.0138      0.00000
    302       2.0647      0.00000
    303       2.1041      0.00000
    304       2.1205      0.00000
    305       2.2144      0.00000
    306       2.3146      0.00000
    307       2.3835      0.00000
    308       2.4068      0.00000
    309       2.4424      0.00000
    310       2.4645      0.00000
    311       2.5747      0.00000
    312       2.5797      0.00000
    313       2.6979      0.00000
    314       2.7104      0.00000
    315       2.7795      0.00000
    316       2.8417      0.00000
    317       2.9314      0.00000
    318       2.9608      0.00000
    319       2.9755      0.00000
    320       2.9767      0.00000
    321       3.0169      0.00000
    322       3.0430      0.00000
    323       3.1552      0.00000
    324       3.1666      0.00000
    325       3.2063      0.00000
    326       3.2182      0.00000
    327       3.2524      0.00000
    328       3.2745      0.00000
    329       3.3139      0.00000
    330       3.3599      0.00000
    331       3.4041      0.00000
    332       3.4455      0.00000
    333       3.4523      0.00000
    334       3.4958      0.00000
    335       3.6078      0.00000
    336       3.6235      0.00000
    337       3.6303      0.00000
    338       3.7042      0.00000
    339       3.7104      0.00000
    340       3.7110      0.00000
    341       3.7890      0.00000
    342       3.8331      0.00000
    343       3.8574      0.00000
    344       3.9147      0.00000
    345       3.9436      0.00000
    346       3.9464      0.00000
    347       3.9654      0.00000
    348       3.9875      0.00000
    349       4.0672      0.00000
    350       4.0732      0.00000
    351       4.1127      0.00000
    352       4.2128      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0732      2.00000
      2     -31.8416      2.00000
      3     -31.2745      2.00000
      4     -31.2745      2.00000
      5     -30.3285      2.00000
      6     -30.1727      2.00000
      7     -30.0334      2.00000
      8     -30.0327      2.00000
      9     -28.5864      2.00000
     10     -28.5802      2.00000
     11     -28.5240      2.00000
     12     -28.5177      2.00000
     13     -26.6893      2.00000
     14     -25.8478      2.00000
     15     -25.8463      2.00000
     16     -25.8048      2.00000
     17     -25.7654      2.00000
     18     -25.4343      2.00000
     19     -25.2250      2.00000
     20     -25.1719      2.00000
     21     -24.7914      2.00000
     22     -24.7833      2.00000
     23     -24.7490      2.00000
     24     -24.7472      2.00000
     25     -24.6495      2.00000
     26     -24.6471      2.00000
     27     -24.5743      2.00000
     28     -24.5677      2.00000
     29     -24.4545      2.00000
     30     -24.4520      2.00000
     31     -24.4027      2.00000
     32     -24.3286      2.00000
     33     -24.3237      2.00000
     34     -24.2906      2.00000
     35     -24.2595      2.00000
     36     -24.2492      2.00000
     37     -24.2127      2.00000
     38     -24.1994      2.00000
     39     -24.1754      2.00000
     40     -24.1728      2.00000
     41     -23.7646      2.00000
     42     -23.4977      2.00000
     43     -23.4933      2.00000
     44     -23.1720      2.00000
     45     -23.1714      2.00000
     46     -23.1111      2.00000
     47     -23.1083      2.00000
     48     -22.3245      2.00000
     49     -22.1534      2.00000
     50     -22.1516      2.00000
     51     -20.7873      2.00000
     52     -20.7862      2.00000
     53     -20.5542      2.00000
     54     -20.5506      2.00000
     55     -20.5197      2.00000
     56     -20.5180      2.00000
     57     -20.4985      2.00000
     58     -20.4948      2.00000
     59     -20.2389      2.00000
     60     -20.2377      2.00000
     61     -20.2294      2.00000
     62     -20.2270      2.00000
     63     -18.5293      2.00000
     64     -18.1871      2.00000
     65     -17.2316      2.00000
     66     -16.7798      2.00000
     67     -16.7144      2.00000
     68     -15.9650      2.00000
     69     -15.8896      2.00000
     70     -15.8713      2.00000
     71     -15.6232      2.00000
     72     -15.3848      2.00000
     73     -15.3724      2.00000
     74     -15.3709      2.00000
     75     -15.3424      2.00000
     76     -15.1968      2.00000
     77     -14.8187      2.00000
     78     -14.8065      2.00000
     79     -14.8063      2.00000
     80     -14.7706      2.00000
     81     -14.7680      2.00000
     82     -14.7506      2.00000
     83     -14.7435      2.00000
     84     -14.5307      2.00000
     85     -14.3822      2.00000
     86     -14.3789      2.00000
     87     -14.2021      2.00000
     88     -13.9368      2.00000
     89     -13.9044      2.00000
     90     -13.8069      2.00000
     91     -13.7839      2.00000
     92     -13.7226      2.00000
     93     -13.7132      2.00000
     94     -13.6807      2.00000
     95     -13.6052      2.00000
     96     -13.5974      2.00000
     97     -13.5970      2.00000
     98     -13.5695      2.00000
     99     -13.5484      2.00000
    100     -13.5206      2.00000
    101     -13.5166      2.00000
    102     -13.5130      2.00000
    103     -13.5039      2.00000
    104     -13.3758      2.00000
    105     -13.1365      2.00000
    106     -13.0045      2.00000
    107     -12.5251      2.00000
    108     -12.3876      2.00000
    109     -12.3608      2.00000
    110     -12.3399      2.00000
    111     -12.2735      2.00000
    112     -12.1718      2.00000
    113     -12.1195      2.00000
    114     -11.9716      2.00000
    115     -11.9076      2.00000
    116     -11.8167      2.00000
    117     -11.8083      2.00000
    118     -11.7838      2.00000
    119     -11.5922      2.00000
    120     -11.4976      2.00000
    121     -11.3748      2.00000
    122     -11.1728      2.00000
    123     -11.1550      2.00000
    124     -11.0801      2.00000
    125     -11.0593      2.00000
    126     -11.0590      2.00000
    127     -11.0306      2.00000
    128     -11.0261      2.00000
    129     -11.0177      2.00000
    130     -10.9699      2.00000
    131     -10.9686      2.00000
    132     -10.8709      2.00000
    133     -10.7706      2.00000
    134     -10.7638      2.00000
    135     -10.6995      2.00000
    136     -10.6942      2.00000
    137     -10.3370      2.00000
    138     -10.2688      2.00000
    139     -10.1861      2.00000
    140     -10.1304      2.00000
    141     -10.1171      2.00000
    142     -10.0970      2.00000
    143     -10.0471      2.00000
    144      -9.8048      2.00000
    145      -9.7760      2.00000
    146      -9.7580      2.00000
    147      -9.4383      2.00000
    148      -9.4261      2.00000
    149      -9.0743      2.00000
    150      -9.0593      2.00000
    151      -8.9083      2.00000
    152      -8.8954      2.00000
    153      -8.8765      2.00000
    154      -8.8127      2.00000
    155      -8.7680      2.00000
    156      -8.6934      2.00000
    157      -8.6751      2.00000
    158      -8.5886      2.00000
    159      -8.5418      2.00000
    160      -8.4869      2.00000
    161      -8.4665      2.00000
    162      -8.3240      2.00000
    163      -8.2948      2.00000
    164      -8.2785      2.00000
    165      -8.2050      2.00000
    166      -8.2048      2.00000
    167      -8.1956      2.00000
    168      -8.1921      2.00000
    169      -8.1518      2.00000
    170      -8.1505      2.00000
    171      -8.1435      2.00000
    172      -8.0783      2.00000
    173      -8.0781      2.00000
    174      -8.0048      2.00000
    175      -7.9595      2.00000
    176      -7.9569      2.00000
    177      -7.9003      2.00000
    178      -7.8896      2.00000
    179      -7.8580      2.00000
    180      -7.6908      2.00000
    181      -7.6825      2.00000
    182      -7.6400      2.00000
    183      -7.5914      2.00000
    184      -7.5518      2.00000
    185      -7.5286      2.00000
    186      -7.4978      2.00000
    187      -7.4944      2.00000
    188      -7.4665      2.00000
    189      -7.4599      2.00000
    190      -7.4563      2.00000
    191      -7.4048      2.00000
    192      -7.4045      2.00000
    193      -7.3701      2.00000
    194      -7.3265      2.00000
    195      -7.3222      2.00000
    196      -7.2892      2.00000
    197      -7.2891      2.00000
    198      -7.2861      2.00000
    199      -7.2323      2.00000
    200      -6.6763      2.00000
    201      -6.6671      2.00000
    202      -6.6511      2.00000
    203      -6.6302      2.00000
    204      -6.5215      2.00000
    205      -6.4878      2.00000
    206      -6.4859      2.00000
    207      -6.4409      2.00000
    208      -6.3984      2.00000
    209      -6.3475      2.00000
    210      -6.2808      2.00000
    211      -6.2724      2.00000
    212      -6.2279      2.00000
    213      -6.1517      2.00000
    214      -6.1352      2.00000
    215      -6.1134      2.00000
    216      -6.0776      2.00000
    217      -6.0680      2.00000
    218      -6.0346      2.00000
    219      -6.0250      2.00000
    220      -5.9848      2.00000
    221      -5.9447      2.00000
    222      -5.7465      2.00000
    223      -5.6404      2.00000
    224      -5.6139      2.00000
    225      -5.5655      2.00000
    226      -5.4009      2.00000
    227      -5.3863      2.00000
    228      -5.3684      2.00000
    229      -5.3250      2.00000
    230      -5.2993      2.00000
    231      -5.2156      2.00000
    232      -5.1651      2.00000
    233      -5.1195      2.00000
    234      -5.0695      2.00000
    235      -5.0549      2.00000
    236      -4.8633      2.00000
    237      -4.7666      2.00000
    238      -4.7422      2.00000
    239      -4.7150      2.00000
    240      -4.6680      2.00000
    241      -4.5629      2.00000
    242      -4.5497      2.00000
    243      -4.5088      2.00000
    244      -4.5053      2.00000
    245      -4.4983      2.00000
    246      -4.4723      2.00000
    247      -4.4388      2.00000
    248      -4.3795      2.00000
    249      -4.3376      2.00000
    250      -4.3013      2.00000
    251      -4.2206      2.00000
    252      -4.2018      2.00000
    253      -4.1340      2.00000
    254      -4.1318      2.00000
    255      -4.1149      2.00000
    256      -4.0731      2.00000
    257      -4.0622      2.00000
    258      -4.0377      2.00000
    259      -4.0050      2.00000
    260      -3.9721      2.00000
    261      -3.9504      2.00000
    262      -3.9257      2.00000
    263      -3.9055      2.00000
    264      -3.8062      2.00000
    265      -3.8040      2.00000
    266      -3.7682      2.00000
    267      -3.7115      2.00000
    268      -3.5850      2.00000
    269      -2.6483      2.00000
    270      -2.6138      2.00000
    271      -2.3663      2.00000
    272      -2.3619      2.00000
    273      -2.3077      2.00000
    274      -2.3049      2.00000
    275      -2.2717      1.99979
    276      -2.2473      1.99743
    277      -2.2020      1.91741
    278      -2.1915      1.84943
    279      -2.1743      1.65894
    280      -2.1622      1.45748
    281      -2.1235      0.62646
    282      -1.1067      0.00000
    283      -0.8272      0.00000
    284      -0.5317      0.00000
    285      -0.3952      0.00000
    286      -0.0763      0.00000
    287       0.5014      0.00000
    288       0.6981      0.00000
    289       0.7956      0.00000
    290       0.9256      0.00000
    291       1.0094      0.00000
    292       1.0300      0.00000
    293       1.3216      0.00000
    294       1.5192      0.00000
    295       1.5202      0.00000
    296       1.5666      0.00000
    297       1.5894      0.00000
    298       1.6836      0.00000
    299       1.8009      0.00000
    300       1.9088      0.00000
    301       1.9772      0.00000
    302       2.1380      0.00000
    303       2.1441      0.00000
    304       2.2369      0.00000
    305       2.3299      0.00000
    306       2.3951      0.00000
    307       2.4204      0.00000
    308       2.4843      0.00000
    309       2.5260      0.00000
    310       2.5697      0.00000
    311       2.7008      0.00000
    312       2.7461      0.00000
    313       2.7555      0.00000
    314       2.7829      0.00000
    315       2.7929      0.00000
    316       2.8241      0.00000
    317       2.8909      0.00000
    318       2.9129      0.00000
    319       2.9436      0.00000
    320       3.0358      0.00000
    321       3.0493      0.00000
    322       3.0925      0.00000
    323       3.1239      0.00000
    324       3.1279      0.00000
    325       3.1649      0.00000
    326       3.1764      0.00000
    327       3.1909      0.00000
    328       3.2461      0.00000
    329       3.2850      0.00000
    330       3.3676      0.00000
    331       3.3757      0.00000
    332       3.4241      0.00000
    333       3.4473      0.00000
    334       3.5029      0.00000
    335       3.5515      0.00000
    336       3.5934      0.00000
    337       3.6063      0.00000
    338       3.6669      0.00000
    339       3.6849      0.00000
    340       3.7177      0.00000
    341       3.7235      0.00000
    342       3.7989      0.00000
    343       3.8324      0.00000
    344       3.8529      0.00000
    345       3.8572      0.00000
    346       3.9474      0.00000
    347       3.9540      0.00000
    348       4.0028      0.00000
    349       4.0297      0.00000
    350       4.0655      0.00000
    351       4.0909      0.00000
    352       4.1050      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.638  -0.324  -0.000  -0.001   0.003  -0.000  -0.001   0.002
 -0.324  -1.846  -0.000  -0.001   0.004  -0.000  -0.001   0.004
 -0.000  -0.000 -17.292  -0.000   0.000 -17.026  -0.000   0.000
 -0.001  -0.001  -0.000 -17.307  -0.001  -0.000 -17.041  -0.001
  0.003   0.004   0.000  -0.001 -17.311   0.000  -0.001 -17.045
 -0.000  -0.000 -17.026  -0.000   0.000 -16.757  -0.000   0.000
 -0.001  -0.001  -0.000 -17.041  -0.001  -0.000 -16.772  -0.001
  0.002   0.004   0.000  -0.001 -17.045   0.000  -0.001 -16.776
  0.000   0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.003  -0.001   0.000  -0.002  -0.002   0.000  -0.002  -0.002
 -0.001  -0.000  -0.000   0.004  -0.001  -0.000   0.003  -0.001
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.023   0.063   0.000   0.023  -0.064   0.000   0.000   0.002   0.001   0.005
 -0.007   0.181   0.000   0.038  -0.185   0.000  -0.026   0.146   0.000   0.000  -0.009  -0.007  -0.018
  0.000   0.000   3.949   0.000   0.000  -1.817   0.000   0.000  -0.071   0.054   0.000   0.000   0.000
 -0.023   0.038   0.000   2.671  -0.208   0.000  -0.725   0.191   0.000   0.000  -0.005  -0.020  -0.040
  0.063  -0.185   0.000  -0.208   2.474   0.000   0.191  -0.570   0.000   0.000   0.027  -0.021   0.003
  0.000   0.000  -1.817   0.000   0.000   1.702   0.000   0.000   0.058  -0.045   0.000   0.000   0.000
  0.023  -0.026   0.000  -0.725   0.191   0.000   0.789  -0.174   0.000   0.000   0.007   0.012   0.035
 -0.064   0.146   0.000   0.191  -0.570   0.000  -0.174   0.674   0.000   0.000  -0.021   0.020  -0.009
  0.000   0.000  -0.071   0.000   0.000   0.058   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.054   0.000   0.000  -0.045   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.005   0.027   0.000   0.007  -0.021   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.007   0.000  -0.020  -0.021   0.000   0.012   0.020   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.018   0.000  -0.040   0.003   0.000   0.035  -0.009   0.000   0.000   0.001   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196121
  Edisp (eV):   -8.39572

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   91571.22948 90013.19405************    -0.00000    -0.00000   149.26987
  Hartree100661.14652 99759.66037-88382.74562    -0.00000    -0.00000   197.26700
  E(xc)   -2501.74023 -2505.17281 -2504.98633     0.00000    -0.00000     1.03595
  Local  ************************182451.21481    -0.00000     0.00000  -335.62467
  n-local  -662.64872  -676.70406  -673.16649    -0.00000    -0.00000    -9.72079
  augment   148.36935   161.28568   161.46908    -0.00000    -0.00000    -1.82393
  Kinetic 10099.07759 10313.62204 10274.52394    -0.00000    -0.00000    -1.45106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.62448    -8.75975    -7.10347    -0.00000     0.00000     0.44485
  -------------------------------------------------------------------------------------
  Total       5.69855     7.88336    -4.03039     0.00000     0.00000    -0.60277
  in kB       2.47797     3.42802    -1.75259     0.00000     0.00000    -0.26211
  external pressure =        1.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.150E+03 0.438E-11 0.898E+03   -.148E+03 0.498E-14 -.898E+03   -.165E+01 0.000E+00 0.552E+00   0.551E-01 0.451E-12 -.452E-01
   -.154E+03 -.252E-11 -.605E+02   0.153E+03 0.468E-13 0.567E+02   0.825E+00 0.000E+00 0.354E+01   0.243E-02 -.703E-12 -.421E-01
   0.731E+02 -.750E+02 0.148E+03   -.731E+02 0.746E+02 -.151E+03   -.581E-01 0.429E+00 0.304E+01   0.284E-02 -.255E-01 0.127E-01
   0.731E+02 0.750E+02 0.148E+03   -.731E+02 -.746E+02 -.151E+03   -.581E-01 -.429E+00 0.304E+01   0.284E-02 0.255E-01 0.127E-01
   -.122E+03 -.125E-11 0.173E+02   0.123E+03 -.710E-14 -.193E+02   -.590E+00 0.000E+00 0.180E+01   -.398E-03 0.409E-13 -.715E-02
   0.139E+03 -.425E-13 0.952E+03   -.136E+03 0.346E-13 -.954E+03   -.216E+01 0.000E+00 0.182E+01   -.640E-01 -.231E-13 0.448E-02
   -.601E+02 -.996E+02 0.821E+03   0.610E+02 0.994E+02 -.824E+03   -.764E+00 0.159E+00 0.270E+01   -.912E-01 0.517E-01 -.262E-01
   -.601E+02 0.996E+02 0.821E+03   0.610E+02 -.994E+02 -.824E+03   -.764E+00 -.159E+00 0.270E+01   -.912E-01 -.517E-01 -.262E-01
   0.424E+01 0.401E+01 0.828E+02   -.450E+01 -.393E+01 -.846E+02   0.249E+00 0.104E+00 0.174E+01   0.239E-02 -.860E-02 -.151E-01
   0.424E+01 -.401E+01 0.828E+02   -.450E+01 0.393E+01 -.846E+02   0.249E+00 -.104E+00 0.174E+01   0.239E-02 0.860E-02 -.151E-01
   0.114E+02 0.175E+02 -.220E+03   -.115E+02 -.164E+02 0.219E+03   0.130E+00 -.105E+01 0.912E+00   -.425E-04 0.344E-02 -.592E-02
   0.114E+02 -.175E+02 -.220E+03   -.115E+02 0.164E+02 0.219E+03   0.130E+00 0.105E+01 0.912E+00   -.425E-04 -.344E-02 -.592E-02
   0.188E+02 0.134E-12 -.219E+03   -.182E+02 -.866E-14 0.219E+03   -.715E+00 0.000E+00 0.264E+00   -.548E-03 -.234E-13 -.758E-03
   0.292E+02 -.574E-12 -.282E+03   -.297E+02 -.222E-14 0.281E+03   0.557E+00 0.000E+00 0.166E+01   0.316E-02 -.102E-12 -.856E-02
   -.212E+01 -.141E+02 -.172E+03   0.229E+01 0.138E+02 0.173E+03   -.228E+00 0.334E+00 -.963E+00   -.379E-03 0.158E-02 -.370E-02
   -.212E+01 0.141E+02 -.172E+03   0.229E+01 -.138E+02 0.173E+03   -.228E+00 -.334E+00 -.963E+00   -.379E-03 -.158E-02 -.370E-02
   0.170E+02 0.237E+02 -.343E+03   -.141E+02 -.243E+02 0.335E+03   -.282E+01 0.596E+00 0.766E+01   0.327E-02 0.332E-02 -.137E-01
   0.170E+02 -.237E+02 -.343E+03   -.141E+02 0.243E+02 0.335E+03   -.282E+01 -.596E+00 0.766E+01   0.327E-02 -.332E-02 -.137E-01
   0.215E+02 -.123E+02 -.383E+03   -.190E+02 0.139E+02 0.380E+03   -.252E+01 -.143E+01 0.355E+01   0.245E-02 0.417E-02 -.220E-01
   0.215E+02 0.123E+02 -.383E+03   -.190E+02 -.139E+02 0.380E+03   -.252E+01 0.143E+01 0.355E+01   0.245E-02 -.417E-02 -.220E-01
   0.885E+01 -.638E+01 0.737E+03   -.894E+01 0.614E+01 -.741E+03   0.183E+00 0.388E+00 0.420E+01   0.608E-02 0.250E-01 -.627E-01
   0.885E+01 0.638E+01 0.737E+03   -.894E+01 -.614E+01 -.741E+03   0.183E+00 -.388E+00 0.420E+01   0.608E-02 -.250E-01 -.627E-01
   -.659E+01 0.389E+02 0.691E+03   0.579E+01 -.385E+02 -.694E+03   0.763E+00 -.528E+00 0.297E+01   -.346E-02 0.157E-01 0.302E-01
   -.659E+01 -.389E+02 0.691E+03   0.579E+01 0.385E+02 -.694E+03   0.763E+00 0.528E+00 0.297E+01   -.346E-02 -.157E-01 0.302E-01
   0.997E+02 0.491E-12 0.261E+02   -.995E+02 0.686E-14 -.263E+02   -.216E+00 0.000E+00 0.359E+00   -.911E-02 -.309E-12 -.391E-01
   -.591E+02 -.491E-11 -.707E+03   0.596E+02 -.140E-13 0.708E+03   -.441E+00 0.000E+00 -.286E+00   -.252E-02 -.118E-12 -.127E-01
   -.506E+02 -.952E+02 -.184E+03   0.509E+02 0.951E+02 0.183E+03   -.253E+00 0.155E+00 0.935E+00   -.242E-02 -.333E-02 -.474E-02
   -.506E+02 0.952E+02 -.184E+03   0.509E+02 -.951E+02 0.183E+03   -.253E+00 -.155E+00 0.935E+00   -.242E-02 0.333E-02 -.474E-02
   0.455E+02 -.109E-11 0.230E+03   -.437E+02 -.462E-13 -.234E+03   -.181E+01 0.000E+00 0.369E+01   0.140E-01 0.744E-13 0.248E-02
   0.144E+02 -.100E-11 0.637E+03   -.149E+02 -.621E-14 -.637E+03   0.583E+00 0.000E+00 0.809E+00   -.278E-02 -.116E-13 -.814E-02
   -.538E+01 -.747E+02 0.342E+03   0.484E+01 0.747E+02 -.343E+03   0.540E+00 -.201E-01 0.110E+01   0.114E-01 0.214E-01 -.144E-01
   -.538E+01 0.747E+02 0.342E+03   0.484E+01 -.747E+02 -.343E+03   0.540E+00 0.201E-01 0.110E+01   0.114E-01 -.214E-01 -.144E-01
   -.236E+02 -.204E+03 -.794E+03   0.240E+02 0.232E+03 0.825E+03   -.520E+00 -.274E+02 -.313E+02   -.138E-02 0.502E-02 -.815E-02
   -.236E+02 0.204E+03 -.794E+03   0.240E+02 -.232E+03 0.825E+03   -.520E+00 0.274E+02 -.313E+02   -.138E-02 -.502E-02 -.815E-02
   -.390E+02 0.271E+03 -.610E+03   0.406E+02 -.305E+03 0.629E+03   -.165E+01 0.339E+02 -.186E+02   -.688E-03 0.110E-02 -.973E-02
   -.390E+02 -.271E+03 -.610E+03   0.406E+02 0.305E+03 0.629E+03   -.165E+01 -.339E+02 -.186E+02   -.688E-03 -.110E-02 -.973E-02
   0.262E+03 -.104E+02 -.284E+03   -.302E+03 0.174E+02 0.272E+03   0.395E+02 -.696E+01 0.122E+02   -.575E-02 -.184E-02 -.930E-02
   0.262E+03 0.104E+02 -.284E+03   -.302E+03 -.174E+02 0.272E+03   0.395E+02 0.696E+01 0.122E+02   -.575E-02 0.184E-02 -.930E-02
   -.509E+02 -.169E+03 -.625E+03   0.639E+02 0.193E+03 0.643E+03   -.131E+02 -.240E+02 -.173E+02   -.834E-03 0.266E-02 -.468E-02
   -.509E+02 0.169E+03 -.625E+03   0.639E+02 -.193E+03 0.643E+03   -.131E+02 0.240E+02 -.173E+02   -.834E-03 -.266E-02 -.468E-02
   -.418E+02 0.192E+03 -.583E+03   0.530E+02 -.226E+03 0.594E+03   -.112E+02 0.343E+02 -.111E+02   0.933E-02 0.365E-02 -.328E-01
   -.418E+02 -.192E+03 -.583E+03   0.530E+02 0.226E+03 0.594E+03   -.112E+02 -.343E+02 -.111E+02   0.933E-02 -.365E-02 -.328E-01
   0.264E+03 0.954E+01 -.292E+03   -.304E+03 -.118E+02 0.275E+03   0.399E+02 0.222E+01 0.169E+02   -.602E-02 0.287E-02 -.252E-01
   0.264E+03 -.954E+01 -.292E+03   -.304E+03 0.118E+02 0.275E+03   0.399E+02 -.222E+01 0.169E+02   -.602E-02 -.287E-02 -.252E-01
   -.125E+03 -.156E+02 0.962E+02   0.150E+03 0.187E+02 -.145E+03   -.249E+02 -.318E+01 0.488E+02   0.124E-02 -.225E-02 -.101E-01
   -.125E+03 0.156E+02 0.962E+02   0.150E+03 -.187E+02 -.145E+03   -.249E+02 0.318E+01 0.488E+02   0.124E-02 0.225E-02 -.101E-01
   -.152E+03 -.367E+02 0.388E+02   0.179E+03 0.432E+02 -.819E+02   -.272E+02 -.647E+01 0.433E+02   0.338E-02 -.165E-02 -.155E-01
   -.152E+03 0.367E+02 0.388E+02   0.179E+03 -.432E+02 -.819E+02   -.272E+02 0.647E+01 0.433E+02   0.338E-02 0.165E-02 -.155E-01
   0.105E+03 0.126E-15 -.538E+03   -.804E+02 -.312E-13 0.554E+03   -.246E+02 0.000E+00 -.164E+02   -.500E-02 -.192E-12 -.423E-01
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 -----------------------------------------------------------------------------------------------
   0.417E+02 0.542E-10 -.288E+03   0.355E-12 -.172E-12 0.546E-11   -.416E+02 0.000E+00 0.289E+03   -.933E-01 0.119E-11 -.117E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.33779      8.02780      1.10806        -0.037958      0.000000      0.069627
      4.95850      8.02780      5.64075        -0.034484      0.000000     -0.120939
      5.33154     12.94012      4.22327         0.018655      0.049173     -0.030091
      5.33154      3.11548      4.22327         0.018655     -0.049173     -0.030091
      0.60246      0.00000      5.38470        -0.009994      0.000000     -0.151983
      3.15225      0.00000      0.87153        -0.079926      0.000000     -0.054422
      2.68762      5.36612      1.62068        -0.005950      0.019537     -0.007830
      2.68762     10.68948      1.62068        -0.005950     -0.019537     -0.007830
      9.17405     11.75754      3.08503        -0.001180      0.216500      0.008837
      9.17405      4.29806      3.08503        -0.001180     -0.216500      0.008837
      1.06379     11.74779      8.65002         0.018057     -0.010629     -0.032160
      1.06379      4.30781      8.65002         0.018057      0.010629     -0.032160
      8.05670      0.00000      8.99278        -0.208604      0.000000      0.176565
      3.12747      8.02780      9.21295         0.069996      0.000000      0.052493
      5.87644     12.31935      8.25795        -0.017313      0.033740      0.067157
      5.87644      3.73625      8.25795        -0.017313     -0.033740      0.067157
      8.47126     13.38851      7.18519         0.122291      0.044675     -0.062836
      8.47126      2.66709      7.18519         0.122291     -0.044675     -0.062836
      3.63600     10.82343      7.53107         0.007358      0.101659     -0.005820
      3.63600      5.23217      7.53107         0.007358     -0.101659     -0.005820
      9.17976      5.28201      0.57776         0.076883      0.176747     -0.188182
      9.17976     10.77359      0.57776         0.076883     -0.176747     -0.188182
      4.80779      2.95587      0.79087        -0.025917     -0.074394      0.287951
      4.80779     13.09973      0.79087        -0.025917      0.074394      0.287951
      1.84557      8.02780      5.20387        -0.045314      0.000000      0.100481
      8.05583      8.02780      9.05606         0.066574      0.000000      0.068032
      2.89267     14.08552      6.37016         0.042124      0.017979     -0.021707
      2.89267      1.97008      6.37016         0.042124     -0.017979     -0.021707
      6.72585      0.00000      4.51078         0.056109      0.000000     -0.085491
      0.24864      0.00000      2.40509         0.051271      0.000000     -0.037018
      5.62842      6.13900      3.40286         0.008599      0.017052      0.025594
      5.62842      9.91660      3.40286         0.008599     -0.017052      0.025594
      3.97223     11.84421      8.60281        -0.097116     -0.091352      0.034285
      3.97223      4.21139      8.60281        -0.097116      0.091352      0.034285
      8.86430     12.16497      7.97796        -0.022611     -0.203830      0.019303
      8.86430      3.89063      7.97796        -0.022611      0.203830      0.019303
      6.98128     13.38012      7.08485        -0.104707      0.004566     -0.043628
      6.98128      2.67548      7.08485        -0.104707     -0.004566     -0.043628
      8.84199     14.57316      8.08850        -0.060144     -0.080927     -0.029879
      8.84199      1.48244      8.08850        -0.060144      0.080927     -0.029879
      3.94905      9.47075      8.11157         0.104747     -0.040863     -0.029696
      3.94905      6.58485      8.11157         0.104747      0.040863     -0.029696
      2.17304     10.90960      7.27389        -0.098316     -0.070546      0.023426
      2.17304      5.14600      7.27389        -0.098316      0.070546      0.023426
      9.14586     13.51482      5.92862        -0.017458     -0.081350      0.036168
      9.14586      2.54078      5.92862        -0.017458      0.081350      0.036168
      4.47217     11.04479      6.35991         0.073959      0.044629      0.098107
      4.47217      5.01081      6.35991         0.073959     -0.044629      0.098107
      1.42933      8.02780      8.14904        -0.102341      0.000000      0.050857
      8.00020     11.02122      4.74040        -0.016454     -0.076641     -0.031257
      8.00020      5.03438      4.74040        -0.016454      0.076641     -0.031257
      1.64561     13.63394      8.98259        -0.046121      0.143567     -0.083729
      1.64561      2.42166      8.98259        -0.046121     -0.143567     -0.083729
      6.40386     10.51089      8.92881         0.021648      0.169239     -0.084886
      6.40386      5.54471      8.92881         0.021648     -0.169239     -0.084886
      1.19094     10.86369      4.37188        -0.047891      0.099239     -0.088961
      1.19094      5.19191      4.37188        -0.047891     -0.099239     -0.088961
      3.21738      8.02780      2.23428        -0.049489      0.000000     -0.046497
      4.60546      4.32328      0.27502         0.039065      0.049357     -0.060916
      4.60546     11.73232      0.27502         0.039065     -0.049357     -0.060916
      9.19090      3.84242      0.98458        -0.092412     -0.351208     -0.036135
      9.19090     12.21318      0.98458        -0.092412      0.351208     -0.036135
      0.78266      5.59971     -0.20200         0.022506      0.100375      0.023750
      0.78266     10.45589     -0.20200         0.022506     -0.100375      0.023750
      7.95812      5.67767     -0.12508        -0.021006      0.109001      0.134970
      7.95812     10.37793     -0.12508        -0.021006     -0.109001      0.134970
      4.45760      1.95539     -0.22953         0.005360     -0.072791     -0.137569
      4.45760     14.10021     -0.22953         0.005360      0.072791     -0.137569
      6.23655      2.78890      1.19216        -0.034561     -0.050100     -0.069200
      6.23655     13.26670      1.19216        -0.034561      0.050100     -0.069200
      9.25266      5.98263      1.96891        -0.029775      0.216565      0.038585
      9.25266     10.07297      1.96891        -0.029775     -0.216565      0.038585
      3.94019      2.73097      2.02540        -0.054335      0.018231      0.031745
      3.94019     13.32463      2.02540        -0.054335     -0.018231      0.031745
      5.04814      8.02780     10.25135        -0.011062      0.000000      0.025108
      6.48274      0.00000     10.11732        -0.125104      0.000000     -0.184057
     -0.21079      0.00000     10.55096         0.035149      0.000000     -0.296419
      1.07629      2.88886      3.10470         0.042187     -0.140095      0.101463
      1.07629     13.16674      3.10470         0.042187      0.140095      0.101463
      6.03445     13.34947     10.02045         0.002622     -0.017528     -0.100221
      6.03445      2.70613     10.02045         0.002622      0.017528     -0.100221
      0.91566     10.64223     10.33314        -0.056307      0.037124     -0.054900
      0.91566      5.41337     10.33314        -0.056307     -0.037124     -0.054900
      7.81505      2.72188      3.11707         0.061608      0.111482      0.023011
      7.81505     13.33372      3.11707         0.061608     -0.111482      0.023011
      5.22811      0.00000      7.05912         0.090360      0.000000     -0.014970
      1.47188      8.02780      7.14048         0.096651      0.000000     -0.072440
      0.48338      8.02780      8.41525        -0.113740      0.000000      0.096747
      7.20388     10.52617      4.34149         0.017040      0.006622     -0.065390
      7.20388      5.52943      4.34149         0.017040     -0.006622     -0.065390
      8.55993     10.35360      5.17201         0.026908     -0.049590     -0.079564
      8.55993      5.70200      5.17201         0.026908      0.049590     -0.079564
      2.22920     13.82633      8.14789         0.097135      0.047097     -0.018689
      2.22920      2.22927      8.14789         0.097135     -0.047097     -0.018689
      0.82267     14.14168      8.75281         0.004055      0.034073      0.069794
      0.82267      1.91392      8.75281         0.004055     -0.034073      0.069794
      7.16650      9.89870      8.76174        -0.046227      0.004299      0.084884
      7.16650      6.15690      8.76174        -0.046227     -0.004299      0.084884
      5.59657      9.94044      8.89453         0.062164     -0.028220      0.001722
      5.59657      6.11516      8.89453         0.062164      0.028220      0.001722
      1.36588      9.90409      4.55141        -0.014571      0.034650      0.019903
      1.36588      6.15151      4.55141        -0.014571     -0.034650      0.019903
      1.56117     11.34694      5.13178         0.017031     -0.023406      0.027535
      1.56117      4.70866      5.13178         0.017031      0.023406      0.027535
      2.74984      8.02780      3.09300        -0.006277      0.000000      0.036783
      4.16626      8.02780      2.48064        -0.051063      0.000000      0.041015
      5.08805      8.02780     11.22421        -0.001037      0.000000     -0.003891
      5.98588      8.02780      9.91179        -0.009936      0.000000      0.146826
      5.27187      0.00000      8.02468        -0.087492      0.000000      0.036250
     -0.45911      0.00000     11.48635         0.149635      0.000000      0.172965
      5.52892      0.00000      9.94538        -0.043023      0.000000      0.019418
      0.76000      0.00000     10.45013        -0.171867      0.000000      0.215371
      1.90564      2.76464      3.59048         0.147402      0.059509     -0.061348
      1.90564     13.29096      3.59048         0.147402     -0.059509     -0.061348
      0.93923      2.06313      2.57864        -0.056924     -0.045048     -0.007143
      0.93923     13.99247      2.57864        -0.056924      0.045048     -0.007143
      5.41785     12.97858     10.67488         0.043892      0.173334      0.108695
      5.41785      3.07702     10.67488         0.043892     -0.173334      0.108695
      6.20858     14.31955     10.21777         0.043924     -0.119908     -0.027175
      6.20858      1.73605     10.21777         0.043924      0.119908     -0.027175
      0.04723     10.33892     10.66320        -0.125701     -0.017474     -0.039516
      0.04723      5.71668     10.66320        -0.125701      0.017474     -0.039516
      1.52212      9.85758     10.50072         0.140837     -0.095898     -0.028945
      1.52212      6.19802     10.50072         0.140837      0.095898     -0.028945
      8.30352      1.89653      2.91772        -0.030956     -0.051653      0.021441
      8.30352     14.15907      2.91772        -0.030956      0.051653      0.021441
      7.17927      2.81452      2.30086         0.097417     -0.101958     -0.038086
      7.17927     13.24108      2.30086         0.097417      0.101958     -0.038086
      6.12301      0.00000      5.67993        -0.025565      0.000000      0.201140
      4.27137      0.00000      6.80289         0.115481      0.000000      0.112715
 -----------------------------------------------------------------------------------
    total drift:                                0.009546      0.000000      0.015769


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.7189605981 eV

  energy  without entropy=     -665.6456772961  energy(sigma->0) =     -665.68231895
 
 d Force = 0.4637914E-01[ 0.363E-01, 0.564E-01]  d Energy = 0.4668523E-01-0.306E-03
 d Force = 0.8505681E+02[ 0.851E+02, 0.850E+02]  d Ewald  = 0.8505684E+02-0.282E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.046685  1 .order   -0.046379   -0.056433   -0.036326
  (g-gl).g = 0.225E+00      g.g   = 0.253E+00  gl.gl    = 0.383E+00
 g(Force)  = 0.253E+00   g(Stress)= 0.000E+00 ortho     = 0.124E-01
 gamma     =   0.58648
 trial     =   0.21717
 opt step  =   0.60951  (harmonic =   0.60951) maximal distance =0.03126360
 next E    =  -665.751467   (d E  =  -0.07919)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1194185E-01  (-0.2641471E+01)
 number of electron     560.0000049 magnetization 
 augmentation part       34.5606499 magnetization 

  free energy =  -0.657311239744E+03  energy without entropy=  -0.657233410735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2015680E+00  (-0.2112114E+00)
 number of electron     560.0000054 magnetization 
 augmentation part       34.7968172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4009
  0.4009

  free energy =  -0.657512807721E+03  energy without entropy=  -0.657474255177E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3116106E-02  (-0.3121234E+00)
 number of electron     560.0000046 magnetization 
 augmentation part       34.4479451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2633
  0.4257  0.1010

  free energy =  -0.657509691616E+03  energy without entropy=  -0.657453692579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.8932832E-01  (-0.1604008E+00)
 number of electron     560.0000048 magnetization 
 augmentation part       34.4757771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4161
  1.0080  0.1201  0.1201

  free energy =  -0.657420363294E+03  energy without entropy=  -0.657356558849E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3360600E-01  (-0.1703985E+00)
 number of electron     560.0000050 magnetization 
 augmentation part       34.6149443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6228
  1.2888  0.9731  0.1147  0.1147

  free energy =  -0.657386757290E+03  energy without entropy=  -0.657324483218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2078753E-01  (-0.1105311E-01)
 number of electron     560.0000051 magnetization 
 augmentation part       34.6528667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  1.5893  0.9826  0.4801  0.1156  0.1156

  free energy =  -0.657365969757E+03  energy without entropy=  -0.657306594668E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.3485589E-02  (-0.6671242E-02)
 number of electron     560.0000050 magnetization 
 augmentation part       34.5958291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7416
  2.0671  0.8658  0.7093  0.5764  0.1155  0.1155

  free energy =  -0.657362484168E+03  energy without entropy=  -0.657291451269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.2286691E-02  (-0.1652407E-02)
 number of electron     560.0000049 magnetization 
 augmentation part       34.5732285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.2384  0.8669  0.8669  0.7528  0.5326  0.1155  0.1155

  free energy =  -0.657360197477E+03  energy without entropy=  -0.657284265552E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.3797108E-03  (-0.9516365E-03)
 number of electron     560.0000049 magnetization 
 augmentation part       34.5732285 magnetization 

  free energy =  -0.657359817766E+03  energy without entropy=  -0.657290209786E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4876       2 -39.3644       3 -38.5526       4 -38.5526       5 -39.1475
       6 -37.6002       7 -37.3137       8 -37.3137       9 -42.0640      10 -42.0640
      11 -44.9071      12 -44.9071      13 -45.0587      14 -44.4058      15 -44.9735
      16 -44.9735      17-100.1169      18-100.1169      19-100.1258      20-100.1258
      21 -96.2631      22 -96.2631      23 -96.1923      24 -96.1923      25 -97.5728
      26 -98.5984      27 -97.1703      28 -97.1703      29 -98.3896      30 -96.2195
      31 -96.1144      32 -96.1144      33 -79.7253      34 -79.7253      35 -79.8248
      36 -79.8248      37 -79.8877      38 -79.8877      39 -80.0777      40 -80.0777
      41 -79.8974      42 -79.8974      43 -79.9264      44 -79.9264      45 -79.2344
      46 -79.2344      47 -79.4007      48 -79.4007      49 -79.7590      50 -78.6035
      51 -78.6035      52 -80.0941      53 -80.0941      54 -80.5598      55 -80.5598
      56 -78.8091      57 -78.8091      58 -77.5888      59 -75.9345      60 -75.9345
      61 -76.0788      62 -76.0788      63 -75.9217      64 -75.9217      65 -75.9329
      66 -75.9329      67 -75.8692      68 -75.8692      69 -76.1722      70 -76.1722
      71 -76.2182      72 -76.2182      73 -75.8940      74 -75.8940      75 -80.8136
      76 -79.7895      77 -82.0655      78 -78.4705      79 -78.4705      80 -81.1855
      81 -81.1855      82 -81.3115      83 -81.3115      84 -77.4540      85 -77.4540
      86 -79.5699      87 -42.5966      88 -43.2796      89 -41.3547      90 -41.3547
      91 -42.7725      92 -42.7725      93 -42.5325      94 -42.5325      95 -43.7601
      96 -43.7601      97 -43.8148      98 -43.8148      99 -44.0238     100 -44.0238
     101 -42.1388     102 -42.1388     103 -42.7435     104 -42.7435     105 -41.6482
     106 -41.3231     107 -44.6178     108 -44.0795     109 -44.0512     110 -45.9891
     111 -44.6494     112 -45.6853     113 -42.5070     114 -42.5070     115 -41.7092
     116 -41.7092     117 -45.1358     118 -45.1358     119 -44.1757     120 -44.1757
     121 -44.9844     122 -44.9844     123 -44.0775     124 -44.0775     125 -41.3548
     126 -41.3548     127 -39.9245     128 -39.9245     129 -41.5677     130 -42.7240
 
 
 
 E-fermi :  -2.1340     XC(G=0):  -4.2301     alpha+bet : -3.1975

 Fermi energy:        -2.1339505853

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0873      2.00000
      2     -31.8691      2.00000
      3     -31.2749      2.00000
      4     -31.2748      2.00000
      5     -30.3209      2.00000
      6     -30.1979      2.00000
      7     -30.0524      2.00000
      8     -30.0517      2.00000
      9     -28.5779      2.00000
     10     -28.5715      2.00000
     11     -28.4964      2.00000
     12     -28.4899      2.00000
     13     -26.6870      2.00000
     14     -25.7956      2.00000
     15     -25.7941      2.00000
     16     -25.7800      2.00000
     17     -25.7374      2.00000
     18     -25.4233      2.00000
     19     -25.1954      2.00000
     20     -25.1468      2.00000
     21     -24.7870      2.00000
     22     -24.7787      2.00000
     23     -24.7399      2.00000
     24     -24.7379      2.00000
     25     -24.6400      2.00000
     26     -24.6376      2.00000
     27     -24.5627      2.00000
     28     -24.5560      2.00000
     29     -24.4763      2.00000
     30     -24.4757      2.00000
     31     -24.3941      2.00000
     32     -24.3033      2.00000
     33     -24.2873      2.00000
     34     -24.2608      2.00000
     35     -24.2492      2.00000
     36     -24.2272      2.00000
     37     -24.2172      2.00000
     38     -24.1935      2.00000
     39     -24.1730      2.00000
     40     -24.1720      2.00000
     41     -23.7989      2.00000
     42     -23.5201      2.00000
     43     -23.5158      2.00000
     44     -23.2044      2.00000
     45     -23.2039      2.00000
     46     -23.1193      2.00000
     47     -23.1164      2.00000
     48     -22.3357      2.00000
     49     -22.0819      2.00000
     50     -22.0800      2.00000
     51     -20.7654      2.00000
     52     -20.7653      2.00000
     53     -20.5672      2.00000
     54     -20.5629      2.00000
     55     -20.5325      2.00000
     56     -20.5306      2.00000
     57     -20.4815      2.00000
     58     -20.4778      2.00000
     59     -20.2608      2.00000
     60     -20.2588      2.00000
     61     -20.2137      2.00000
     62     -20.2125      2.00000
     63     -18.4568      2.00000
     64     -18.1638      2.00000
     65     -17.2419      2.00000
     66     -16.8008      2.00000
     67     -16.7361      2.00000
     68     -15.9807      2.00000
     69     -15.8982      2.00000
     70     -15.8881      2.00000
     71     -15.6381      2.00000
     72     -15.3989      2.00000
     73     -15.3978      2.00000
     74     -15.3849      2.00000
     75     -15.3704      2.00000
     76     -15.2205      2.00000
     77     -14.8219      2.00000
     78     -14.8076      2.00000
     79     -14.7999      2.00000
     80     -14.7710      2.00000
     81     -14.7684      2.00000
     82     -14.7509      2.00000
     83     -14.7425      2.00000
     84     -14.5340      2.00000
     85     -14.3901      2.00000
     86     -14.3862      2.00000
     87     -14.2073      2.00000
     88     -13.9261      2.00000
     89     -13.8970      2.00000
     90     -13.7997      2.00000
     91     -13.7769      2.00000
     92     -13.7399      2.00000
     93     -13.7044      2.00000
     94     -13.7033      2.00000
     95     -13.6317      2.00000
     96     -13.6171      2.00000
     97     -13.6167      2.00000
     98     -13.5849      2.00000
     99     -13.5674      2.00000
    100     -13.5383      2.00000
    101     -13.5310      2.00000
    102     -13.4382      2.00000
    103     -13.4256      2.00000
    104     -13.3587      2.00000
    105     -13.1121      2.00000
    106     -13.0054      2.00000
    107     -12.5206      2.00000
    108     -12.3754      2.00000
    109     -12.3531      2.00000
    110     -12.3011      2.00000
    111     -12.2421      2.00000
    112     -12.1690      2.00000
    113     -12.1086      2.00000
    114     -11.9732      2.00000
    115     -11.9615      2.00000
    116     -11.8306      2.00000
    117     -11.7486      2.00000
    118     -11.7456      2.00000
    119     -11.6053      2.00000
    120     -11.5159      2.00000
    121     -11.3897      2.00000
    122     -11.1794      2.00000
    123     -11.1632      2.00000
    124     -11.1029      2.00000
    125     -11.0961      2.00000
    126     -11.0678      2.00000
    127     -11.0411      2.00000
    128     -11.0179      2.00000
    129     -10.9836      2.00000
    130     -10.9798      2.00000
    131     -10.9729      2.00000
    132     -10.9226      2.00000
    133     -10.7470      2.00000
    134     -10.7256      2.00000
    135     -10.6464      2.00000
    136     -10.6382      2.00000
    137     -10.3175      2.00000
    138     -10.2449      2.00000
    139     -10.1751      2.00000
    140     -10.1551      2.00000
    141     -10.1428      2.00000
    142     -10.1047      2.00000
    143     -10.0375      2.00000
    144      -9.7954      2.00000
    145      -9.7833      2.00000
    146      -9.7635      2.00000
    147      -9.4021      2.00000
    148      -9.3967      2.00000
    149      -9.1524      2.00000
    150      -9.1460      2.00000
    151      -8.9119      2.00000
    152      -8.8335      2.00000
    153      -8.8304      2.00000
    154      -8.7556      2.00000
    155      -8.7356      2.00000
    156      -8.7025      2.00000
    157      -8.6100      2.00000
    158      -8.5819      2.00000
    159      -8.5013      2.00000
    160      -8.4822      2.00000
    161      -8.4618      2.00000
    162      -8.3425      2.00000
    163      -8.3147      2.00000
    164      -8.2945      2.00000
    165      -8.2504      2.00000
    166      -8.2388      2.00000
    167      -8.2089      2.00000
    168      -8.1592      2.00000
    169      -8.1431      2.00000
    170      -8.1319      2.00000
    171      -8.1063      2.00000
    172      -8.0703      2.00000
    173      -8.0451      2.00000
    174      -8.0058      2.00000
    175      -7.9924      2.00000
    176      -7.9738      2.00000
    177      -7.8874      2.00000
    178      -7.8850      2.00000
    179      -7.8560      2.00000
    180      -7.6799      2.00000
    181      -7.6569      2.00000
    182      -7.6480      2.00000
    183      -7.5974      2.00000
    184      -7.5845      2.00000
    185      -7.5477      2.00000
    186      -7.5205      2.00000
    187      -7.5163      2.00000
    188      -7.4798      2.00000
    189      -7.4432      2.00000
    190      -7.4250      2.00000
    191      -7.4132      2.00000
    192      -7.4005      2.00000
    193      -7.3783      2.00000
    194      -7.3316      2.00000
    195      -7.3257      2.00000
    196      -7.2878      2.00000
    197      -7.2847      2.00000
    198      -7.2840      2.00000
    199      -7.2184      2.00000
    200      -6.6924      2.00000
    201      -6.6678      2.00000
    202      -6.6203      2.00000
    203      -6.6152      2.00000
    204      -6.4640      2.00000
    205      -6.4623      2.00000
    206      -6.4528      2.00000
    207      -6.4486      2.00000
    208      -6.4331      2.00000
    209      -6.3218      2.00000
    210      -6.2883      2.00000
    211      -6.2840      2.00000
    212      -6.2231      2.00000
    213      -6.1615      2.00000
    214      -6.1324      2.00000
    215      -6.1292      2.00000
    216      -6.1078      2.00000
    217      -6.0879      2.00000
    218      -6.0830      2.00000
    219      -6.0703      2.00000
    220      -5.9966      2.00000
    221      -5.9729      2.00000
    222      -5.7314      2.00000
    223      -5.6446      2.00000
    224      -5.6121      2.00000
    225      -5.5903      2.00000
    226      -5.4245      2.00000
    227      -5.4028      2.00000
    228      -5.4016      2.00000
    229      -5.3404      2.00000
    230      -5.3163      2.00000
    231      -5.2292      2.00000
    232      -5.1839      2.00000
    233      -5.1453      2.00000
    234      -5.0863      2.00000
    235      -5.0784      2.00000
    236      -4.8226      2.00000
    237      -4.7929      2.00000
    238      -4.7271      2.00000
    239      -4.7091      2.00000
    240      -4.7010      2.00000
    241      -4.6129      2.00000
    242      -4.5267      2.00000
    243      -4.5141      2.00000
    244      -4.5047      2.00000
    245      -4.4719      2.00000
    246      -4.4474      2.00000
    247      -4.4317      2.00000
    248      -4.3675      2.00000
    249      -4.3117      2.00000
    250      -4.2958      2.00000
    251      -4.2380      2.00000
    252      -4.2103      2.00000
    253      -4.1389      2.00000
    254      -4.1230      2.00000
    255      -4.1075      2.00000
    256      -4.0899      2.00000
    257      -4.0646      2.00000
    258      -4.0322      2.00000
    259      -4.0078      2.00000
    260      -4.0051      2.00000
    261      -3.9546      2.00000
    262      -3.9254      2.00000
    263      -3.8880      2.00000
    264      -3.8189      2.00000
    265      -3.8119      2.00000
    266      -3.7872      2.00000
    267      -3.7293      2.00000
    268      -3.6038      2.00000
    269      -2.6560      2.00000
    270      -2.6227      2.00000
    271      -2.4013      2.00000
    272      -2.3952      2.00000
    273      -2.3182      2.00000
    274      -2.3173      2.00000
    275      -2.2635      1.99975
    276      -2.2432      1.99800
    277      -2.2100      1.96842
    278      -2.2076      1.96287
    279      -2.1984      1.93182
    280      -2.1557      1.46132
    281      -2.1441      1.22652
    282      -1.3836      0.00000
    283      -0.6783      0.00000
    284      -0.2738      0.00000
    285      -0.0410      0.00000
    286       0.2370      0.00000
    287       0.2432      0.00000
    288       0.4149      0.00000
    289       0.7030      0.00000
    290       0.8544      0.00000
    291       0.9450      0.00000
    292       1.0072      0.00000
    293       1.0937      0.00000
    294       1.4555      0.00000
    295       1.5603      0.00000
    296       1.6479      0.00000
    297       1.8668      0.00000
    298       1.8917      0.00000
    299       1.9034      0.00000
    300       1.9712      0.00000
    301       2.0134      0.00000
    302       2.0692      0.00000
    303       2.1184      0.00000
    304       2.1262      0.00000
    305       2.2083      0.00000
    306       2.3079      0.00000
    307       2.3710      0.00000
    308       2.3933      0.00000
    309       2.4250      0.00000
    310       2.4655      0.00000
    311       2.5635      0.00000
    312       2.5701      0.00000
    313       2.6890      0.00000
    314       2.6962      0.00000
    315       2.7543      0.00000
    316       2.8264      0.00000
    317       2.9158      0.00000
    318       2.9419      0.00000
    319       2.9642      0.00000
    320       2.9673      0.00000
    321       3.0012      0.00000
    322       3.0206      0.00000
    323       3.1299      0.00000
    324       3.1347      0.00000
    325       3.1854      0.00000
    326       3.2100      0.00000
    327       3.2396      0.00000
    328       3.2624      0.00000
    329       3.3002      0.00000
    330       3.3452      0.00000
    331       3.3990      0.00000
    332       3.4281      0.00000
    333       3.4389      0.00000
    334       3.4714      0.00000
    335       3.5939      0.00000
    336       3.6099      0.00000
    337       3.6143      0.00000
    338       3.6985      0.00000
    339       3.6992      0.00000
    340       3.7032      0.00000
    341       3.7839      0.00000
    342       3.8157      0.00000
    343       3.8591      0.00000
    344       3.9090      0.00000
    345       3.9372      0.00000
    346       3.9453      0.00000
    347       3.9613      0.00000
    348       3.9795      0.00000
    349       4.0571      0.00000
    350       4.0588      0.00000
    351       4.1106      0.00000
    352       4.2064      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0873      2.00000
      2     -31.8691      2.00000
      3     -31.2749      2.00000
      4     -31.2748      2.00000
      5     -30.3209      2.00000
      6     -30.1979      2.00000
      7     -30.0524      2.00000
      8     -30.0517      2.00000
      9     -28.5774      2.00000
     10     -28.5710      2.00000
     11     -28.4969      2.00000
     12     -28.4904      2.00000
     13     -26.6870      2.00000
     14     -25.7957      2.00000
     15     -25.7941      2.00000
     16     -25.7800      2.00000
     17     -25.7374      2.00000
     18     -25.4233      2.00000
     19     -25.1955      2.00000
     20     -25.1469      2.00000
     21     -24.7875      2.00000
     22     -24.7790      2.00000
     23     -24.7402      2.00000
     24     -24.7382      2.00000
     25     -24.6396      2.00000
     26     -24.6372      2.00000
     27     -24.5626      2.00000
     28     -24.5561      2.00000
     29     -24.4749      2.00000
     30     -24.4748      2.00000
     31     -24.3940      2.00000
     32     -24.2997      2.00000
     33     -24.2860      2.00000
     34     -24.2620      2.00000
     35     -24.2503      2.00000
     36     -24.2266      2.00000
     37     -24.2170      2.00000
     38     -24.1959      2.00000
     39     -24.1741      2.00000
     40     -24.1733      2.00000
     41     -23.7989      2.00000
     42     -23.5202      2.00000
     43     -23.5158      2.00000
     44     -23.2043      2.00000
     45     -23.2038      2.00000
     46     -23.1198      2.00000
     47     -23.1169      2.00000
     48     -22.3357      2.00000
     49     -22.0812      2.00000
     50     -22.0792      2.00000
     51     -20.7655      2.00000
     52     -20.7654      2.00000
     53     -20.5673      2.00000
     54     -20.5630      2.00000
     55     -20.5323      2.00000
     56     -20.5304      2.00000
     57     -20.4818      2.00000
     58     -20.4781      2.00000
     59     -20.2607      2.00000
     60     -20.2587      2.00000
     61     -20.2140      2.00000
     62     -20.2128      2.00000
     63     -18.4568      2.00000
     64     -18.1639      2.00000
     65     -17.2420      2.00000
     66     -16.8009      2.00000
     67     -16.7359      2.00000
     68     -15.9806      2.00000
     69     -15.8980      2.00000
     70     -15.8880      2.00000
     71     -15.6379      2.00000
     72     -15.3985      2.00000
     73     -15.3979      2.00000
     74     -15.3848      2.00000
     75     -15.3714      2.00000
     76     -15.2212      2.00000
     77     -14.8163      2.00000
     78     -14.8065      2.00000
     79     -14.8041      2.00000
     80     -14.7707      2.00000
     81     -14.7670      2.00000
     82     -14.7508      2.00000
     83     -14.7431      2.00000
     84     -14.5312      2.00000
     85     -14.3960      2.00000
     86     -14.3808      2.00000
     87     -14.2112      2.00000
     88     -13.9304      2.00000
     89     -13.8970      2.00000
     90     -13.8001      2.00000
     91     -13.7769      2.00000
     92     -13.7401      2.00000
     93     -13.7055      2.00000
     94     -13.7038      2.00000
     95     -13.6296      2.00000
     96     -13.6167      2.00000
     97     -13.6163      2.00000
     98     -13.5872      2.00000
     99     -13.5667      2.00000
    100     -13.5385      2.00000
    101     -13.5309      2.00000
    102     -13.4454      2.00000
    103     -13.4301      2.00000
    104     -13.3569      2.00000
    105     -13.1028      2.00000
    106     -12.9773      2.00000
    107     -12.5130      2.00000
    108     -12.3820      2.00000
    109     -12.3666      2.00000
    110     -12.3089      2.00000
    111     -12.2886      2.00000
    112     -12.1617      2.00000
    113     -12.1146      2.00000
    114     -11.9558      2.00000
    115     -11.8905      2.00000
    116     -11.8125      2.00000
    117     -11.8013      2.00000
    118     -11.7774      2.00000
    119     -11.6019      2.00000
    120     -11.5140      2.00000
    121     -11.3901      2.00000
    122     -11.1745      2.00000
    123     -11.1530      2.00000
    124     -11.1080      2.00000
    125     -11.0974      2.00000
    126     -11.0721      2.00000
    127     -11.0158      2.00000
    128     -11.0148      2.00000
    129     -10.9982      2.00000
    130     -10.9656      2.00000
    131     -10.9629      2.00000
    132     -10.8714      2.00000
    133     -10.7572      2.00000
    134     -10.7483      2.00000
    135     -10.6832      2.00000
    136     -10.6757      2.00000
    137     -10.3176      2.00000
    138     -10.2626      2.00000
    139     -10.1772      2.00000
    140     -10.1589      2.00000
    141     -10.1459      2.00000
    142     -10.1031      2.00000
    143     -10.0409      2.00000
    144      -9.7960      2.00000
    145      -9.7677      2.00000
    146      -9.7441      2.00000
    147      -9.4048      2.00000
    148      -9.3916      2.00000
    149      -9.0680      2.00000
    150      -9.0517      2.00000
    151      -8.9077      2.00000
    152      -8.8834      2.00000
    153      -8.8612      2.00000
    154      -8.8180      2.00000
    155      -8.7571      2.00000
    156      -8.6771      2.00000
    157      -8.6707      2.00000
    158      -8.5732      2.00000
    159      -8.5387      2.00000
    160      -8.4890      2.00000
    161      -8.4715      2.00000
    162      -8.3378      2.00000
    163      -8.2968      2.00000
    164      -8.2814      2.00000
    165      -8.2055      2.00000
    166      -8.1986      2.00000
    167      -8.1849      2.00000
    168      -8.1705      2.00000
    169      -8.1465      2.00000
    170      -8.1342      2.00000
    171      -8.1323      2.00000
    172      -8.0813      2.00000
    173      -8.0778      2.00000
    174      -7.9998      2.00000
    175      -7.9509      2.00000
    176      -7.9475      2.00000
    177      -7.8960      2.00000
    178      -7.8943      2.00000
    179      -7.8544      2.00000
    180      -7.6900      2.00000
    181      -7.6881      2.00000
    182      -7.6484      2.00000
    183      -7.5781      2.00000
    184      -7.5627      2.00000
    185      -7.5340      2.00000
    186      -7.4981      2.00000
    187      -7.4899      2.00000
    188      -7.4760      2.00000
    189      -7.4754      2.00000
    190      -7.4523      2.00000
    191      -7.4066      2.00000
    192      -7.4042      2.00000
    193      -7.3770      2.00000
    194      -7.3327      2.00000
    195      -7.3278      2.00000
    196      -7.2914      2.00000
    197      -7.2869      2.00000
    198      -7.2863      2.00000
    199      -7.2223      2.00000
    200      -6.6816      2.00000
    201      -6.6628      2.00000
    202      -6.6255      2.00000
    203      -6.6177      2.00000
    204      -6.5152      2.00000
    205      -6.4782      2.00000
    206      -6.4772      2.00000
    207      -6.4383      2.00000
    208      -6.3961      2.00000
    209      -6.3335      2.00000
    210      -6.2828      2.00000
    211      -6.2822      2.00000
    212      -6.2396      2.00000
    213      -6.1672      2.00000
    214      -6.1388      2.00000
    215      -6.1369      2.00000
    216      -6.1021      2.00000
    217      -6.0857      2.00000
    218      -6.0622      2.00000
    219      -6.0546      2.00000
    220      -5.9981      2.00000
    221      -5.9734      2.00000
    222      -5.7372      2.00000
    223      -5.6501      2.00000
    224      -5.6123      2.00000
    225      -5.5846      2.00000
    226      -5.4164      2.00000
    227      -5.3820      2.00000
    228      -5.3769      2.00000
    229      -5.3398      2.00000
    230      -5.3064      2.00000
    231      -5.2305      2.00000
    232      -5.1809      2.00000
    233      -5.1351      2.00000
    234      -5.0865      2.00000
    235      -5.0735      2.00000
    236      -4.8669      2.00000
    237      -4.7731      2.00000
    238      -4.7406      2.00000
    239      -4.7307      2.00000
    240      -4.6769      2.00000
    241      -4.5952      2.00000
    242      -4.5432      2.00000
    243      -4.5268      2.00000
    244      -4.5124      2.00000
    245      -4.5054      2.00000
    246      -4.4933      2.00000
    247      -4.4367      2.00000
    248      -4.3741      2.00000
    249      -4.3188      2.00000
    250      -4.2910      2.00000
    251      -4.2168      2.00000
    252      -4.2047      2.00000
    253      -4.1341      2.00000
    254      -4.1290      2.00000
    255      -4.1250      2.00000
    256      -4.0822      2.00000
    257      -4.0630      2.00000
    258      -4.0501      2.00000
    259      -4.0089      2.00000
    260      -3.9767      2.00000
    261      -3.9547      2.00000
    262      -3.9331      2.00000
    263      -3.9110      2.00000
    264      -3.8205      2.00000
    265      -3.8066      2.00000
    266      -3.7837      2.00000
    267      -3.7284      2.00000
    268      -3.6024      2.00000
    269      -2.6567      2.00000
    270      -2.6233      2.00000
    271      -2.3915      2.00000
    272      -2.3856      2.00000
    273      -2.3085      2.00000
    274      -2.3064      2.00000
    275      -2.2688      1.99986
    276      -2.2463      1.99852
    277      -2.1989      1.93372
    278      -2.1893      1.88270
    279      -2.1685      1.67219
    280      -2.1556      1.45916
    281      -2.1104      0.50517
    282      -1.0927      0.00000
    283      -0.8237      0.00000
    284      -0.5070      0.00000
    285      -0.3773      0.00000
    286      -0.0635      0.00000
    287       0.5145      0.00000
    288       0.7065      0.00000
    289       0.8036      0.00000
    290       0.9260      0.00000
    291       1.0185      0.00000
    292       1.0387      0.00000
    293       1.3283      0.00000
    294       1.5132      0.00000
    295       1.5144      0.00000
    296       1.5816      0.00000
    297       1.5843      0.00000
    298       1.6864      0.00000
    299       1.8022      0.00000
    300       1.9028      0.00000
    301       1.9784      0.00000
    302       2.1340      0.00000
    303       2.1419      0.00000
    304       2.2397      0.00000
    305       2.3204      0.00000
    306       2.4027      0.00000
    307       2.4131      0.00000
    308       2.4661      0.00000
    309       2.5150      0.00000
    310       2.5647      0.00000
    311       2.6858      0.00000
    312       2.7423      0.00000
    313       2.7484      0.00000
    314       2.7793      0.00000
    315       2.7799      0.00000
    316       2.8084      0.00000
    317       2.8785      0.00000
    318       2.8986      0.00000
    319       2.9349      0.00000
    320       3.0282      0.00000
    321       3.0401      0.00000
    322       3.0583      0.00000
    323       3.1127      0.00000
    324       3.1174      0.00000
    325       3.1399      0.00000
    326       3.1479      0.00000
    327       3.1750      0.00000
    328       3.2251      0.00000
    329       3.2750      0.00000
    330       3.3599      0.00000
    331       3.3679      0.00000
    332       3.4104      0.00000
    333       3.4337      0.00000
    334       3.4848      0.00000
    335       3.5424      0.00000
    336       3.5838      0.00000
    337       3.5962      0.00000
    338       3.6395      0.00000
    339       3.6824      0.00000
    340       3.7060      0.00000
    341       3.7132      0.00000
    342       3.7902      0.00000
    343       3.8136      0.00000
    344       3.8436      0.00000
    345       3.8515      0.00000
    346       3.9453      0.00000
    347       3.9460      0.00000
    348       3.9979      0.00000
    349       4.0250      0.00000
    350       4.0561      0.00000
    351       4.0796      0.00000
    352       4.0945      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.638  -0.329  -0.000  -0.001   0.002  -0.000  -0.001   0.002
 -0.329  -1.843  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.000  -0.000 -17.298  -0.000  -0.000 -17.032  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.314  -0.001  -0.000 -17.047  -0.001
  0.002   0.004  -0.000  -0.001 -17.318  -0.000  -0.001 -17.052
 -0.000  -0.000 -17.032  -0.000  -0.000 -16.763  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.047  -0.001  -0.000 -16.778  -0.001
  0.002   0.004  -0.000  -0.001 -17.052  -0.000  -0.001 -16.782
 -0.000  -0.000   0.003   0.000  -0.000   0.003   0.000  -0.000
 -0.000  -0.000  -0.002  -0.000   0.000  -0.001  -0.000   0.000
 -0.003  -0.001   0.000  -0.002  -0.002   0.000  -0.002  -0.002
 -0.001  -0.000   0.000   0.003  -0.001   0.000   0.003  -0.001
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.025   0.062   0.000   0.025  -0.063   0.000   0.000   0.002   0.001   0.006
 -0.007   0.183   0.000   0.045  -0.187   0.000  -0.032   0.149   0.000   0.000  -0.010  -0.007  -0.018
  0.000   0.000   3.978   0.000   0.000  -1.845   0.000   0.000  -0.072   0.057   0.000   0.000   0.000
 -0.025   0.045   0.000   2.672  -0.213   0.000  -0.727   0.195   0.000   0.000  -0.005  -0.020  -0.041
  0.062  -0.187   0.000  -0.213   2.468   0.000   0.195  -0.567   0.000   0.000   0.027  -0.020   0.004
  0.000   0.000  -1.845   0.000   0.000   1.728   0.000   0.000   0.059  -0.048   0.000   0.000   0.000
  0.025  -0.032   0.000  -0.727   0.195   0.000   0.791  -0.177   0.000   0.000   0.008   0.013   0.036
 -0.063   0.149   0.000   0.195  -0.567   0.000  -0.177   0.673   0.000   0.000  -0.021   0.019  -0.009
  0.000   0.000  -0.072   0.000   0.000   0.059   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.057   0.000   0.000  -0.048   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.010   0.000  -0.005   0.027   0.000   0.008  -0.021   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.007   0.000  -0.020  -0.020   0.000   0.013   0.019   0.000   0.000  -0.001   0.003   0.001
  0.006  -0.018   0.000  -0.041   0.004   0.000   0.036  -0.009   0.000   0.000   0.001   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196117
  Edisp (eV):   -8.39178

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   91417.55091 89873.95580************    -0.00000    -0.00000   141.60180
  Hartree100516.32623 99631.26493-88253.48216    -0.00000    -0.00000   193.71002
  E(xc)   -2501.31215 -2504.73908 -2504.53613    -0.00000    -0.00000     1.01721
  Local  ************************182184.95565     0.00000     0.00000  -325.07817
  n-local  -662.57361  -677.06922  -672.70800     0.00000    -0.00000    -9.61568
  augment   148.41818   161.24547   161.43061     0.00000     0.00000    -1.82501
  Kinetic 10098.39542 10313.09579 10271.70081    -0.00000    -0.00000    -1.17617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.61508    -8.76028    -7.09213    -0.00000     0.00000     0.44754
  -------------------------------------------------------------------------------------
  Total       4.75703     7.12560    -3.85186     0.00000     0.00000    -0.91845
  in kB       2.06856     3.09852    -1.67495     0.00000     0.00000    -0.39938
  external pressure =        1.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.151E+03 -.279E-11 0.897E+03   -.150E+03 -.159E-13 -.898E+03   -.162E+01 0.000E+00 0.603E+00   -.252E+00 -.516E-13 0.359E+00
   -.154E+03 -.108E-11 -.601E+02   0.153E+03 0.399E-13 0.559E+02   0.807E+00 0.000E+00 0.354E+01   -.608E-01 -.144E-11 0.415E+00
   0.728E+02 -.746E+02 0.148E+03   -.727E+02 0.742E+02 -.151E+03   -.658E-01 0.421E+00 0.304E+01   -.340E-01 0.814E-02 0.260E+00
   0.728E+02 0.746E+02 0.148E+03   -.727E+02 -.742E+02 -.151E+03   -.658E-01 -.421E+00 0.304E+01   -.340E-01 -.814E-02 0.260E+00
   -.123E+03 -.212E-11 0.178E+02   0.124E+03 0.440E-13 -.202E+02   -.576E+00 0.000E+00 0.182E+01   0.158E-01 0.143E-11 0.257E+00
   0.140E+03 0.736E-12 0.956E+03   -.138E+03 -.280E-13 -.958E+03   -.221E+01 0.000E+00 0.180E+01   0.131E+00 -.289E-12 -.147E-01
   -.610E+02 -.992E+02 0.822E+03   0.615E+02 0.991E+02 -.825E+03   -.797E+00 0.182E+00 0.269E+01   0.324E+00 -.550E-01 0.333E+00
   -.610E+02 0.992E+02 0.822E+03   0.615E+02 -.991E+02 -.825E+03   -.797E+00 -.182E+00 0.269E+01   0.324E+00 0.550E-01 0.333E+00
   0.394E+01 0.390E+01 0.828E+02   -.424E+01 -.376E+01 -.848E+02   0.290E+00 0.787E-01 0.166E+01   -.119E-02 0.106E-01 0.134E+00
   0.394E+01 -.390E+01 0.828E+02   -.424E+01 0.376E+01 -.848E+02   0.290E+00 -.787E-01 0.166E+01   -.119E-02 -.106E-01 0.134E+00
   0.113E+02 0.173E+02 -.220E+03   -.114E+02 -.161E+02 0.219E+03   0.157E+00 -.106E+01 0.959E+00   0.174E-01 -.620E-01 0.645E-01
   0.113E+02 -.173E+02 -.220E+03   -.114E+02 0.161E+02 0.219E+03   0.157E+00 0.106E+01 0.959E+00   0.174E-01 0.620E-01 0.645E-01
   0.179E+02 -.423E-12 -.219E+03   -.174E+02 0.808E-14 0.219E+03   -.660E+00 0.000E+00 0.334E+00   0.122E-02 0.434E-12 0.275E-01
   0.290E+02 -.233E-12 -.282E+03   -.294E+02 0.974E-15 0.280E+03   0.528E+00 0.000E+00 0.187E+01   -.530E-01 -.218E-12 0.107E+00
   -.209E+01 -.141E+02 -.172E+03   0.232E+01 0.138E+02 0.173E+03   -.251E+00 0.306E+00 -.963E+00   -.111E-01 -.284E-01 0.459E-01
   -.209E+01 0.141E+02 -.172E+03   0.232E+01 -.138E+02 0.173E+03   -.251E+00 -.306E+00 -.963E+00   -.111E-01 0.284E-01 0.459E-01
   0.177E+02 0.266E+02 -.343E+03   -.148E+02 -.271E+02 0.336E+03   -.315E+01 0.233E+00 0.816E+01   0.183E-01 -.367E-01 0.155E+00
   0.177E+02 -.266E+02 -.343E+03   -.148E+02 0.271E+02 0.336E+03   -.315E+01 -.233E+00 0.816E+01   0.183E-01 0.367E-01 0.155E+00
   0.228E+02 -.127E+02 -.382E+03   -.202E+02 0.144E+02 0.378E+03   -.265E+01 -.140E+01 0.340E+01   -.524E-01 -.144E+00 0.274E+00
   0.228E+02 0.127E+02 -.382E+03   -.202E+02 -.144E+02 0.378E+03   -.265E+01 0.140E+01 0.340E+01   -.524E-01 0.144E+00 0.274E+00
   0.833E+01 -.360E+01 0.733E+03   -.844E+01 0.340E+01 -.738E+03   0.178E+00 -.197E+00 0.424E+01   -.260E-01 0.343E-01 0.331E+00
   0.833E+01 0.360E+01 0.733E+03   -.844E+01 -.340E+01 -.738E+03   0.178E+00 0.197E+00 0.424E+01   -.260E-01 -.343E-01 0.331E+00
   -.502E+01 0.395E+02 0.688E+03   0.431E+01 -.389E+02 -.691E+03   0.520E+00 -.559E+00 0.307E+01   0.190E-01 -.961E-01 -.492E-01
   -.502E+01 -.395E+02 0.688E+03   0.431E+01 0.389E+02 -.691E+03   0.520E+00 0.559E+00 0.307E+01   0.190E-01 0.961E-01 -.492E-01
   0.995E+02 -.466E-12 0.250E+02   -.994E+02 0.127E-13 -.257E+02   -.220E+00 0.000E+00 0.355E+00   0.238E-01 -.101E-11 0.383E+00
   -.570E+02 -.347E-11 -.710E+03   0.573E+02 -.200E-13 0.710E+03   -.434E+00 0.000E+00 -.290E+00   0.145E+00 -.101E-11 0.220E+00
   -.500E+02 -.951E+02 -.184E+03   0.502E+02 0.951E+02 0.183E+03   -.249E+00 0.161E+00 0.958E+00   0.699E-02 -.372E-01 0.199E+00
   -.500E+02 0.951E+02 -.184E+03   0.502E+02 -.951E+02 0.183E+03   -.249E+00 -.161E+00 0.958E+00   0.699E-02 0.372E-01 0.199E+00
   0.476E+02 -.180E-11 0.229E+03   -.459E+02 -.142E-13 -.233E+03   -.197E+01 0.000E+00 0.408E+01   -.152E-01 0.117E-11 0.159E+00
   0.142E+02 -.699E-12 0.637E+03   -.147E+02 -.356E-14 -.638E+03   0.575E+00 0.000E+00 0.825E+00   0.134E-01 0.812E-13 0.148E+00
   -.480E+01 -.744E+02 0.341E+03   0.433E+01 0.745E+02 -.342E+03   0.543E+00 0.268E-02 0.108E+01   -.697E-01 -.133E-01 0.286E+00
   -.480E+01 0.744E+02 0.341E+03   0.433E+01 -.745E+02 -.342E+03   0.543E+00 -.268E-02 0.108E+01   -.697E-01 0.133E-01 0.286E+00
   -.223E+02 -.203E+03 -.797E+03   0.227E+02 0.230E+03 0.828E+03   -.438E+00 -.271E+02 -.316E+02   -.727E-01 -.176E+00 0.177E+00
   -.223E+02 0.203E+03 -.797E+03   0.227E+02 -.230E+03 0.828E+03   -.438E+00 0.271E+02 -.316E+02   -.727E-01 0.176E+00 0.177E+00
   -.379E+02 0.269E+03 -.609E+03   0.390E+02 -.303E+03 0.628E+03   -.121E+01 0.335E+02 -.187E+02   0.461E-01 -.100E+00 0.188E+00
   -.379E+02 -.269E+03 -.609E+03   0.390E+02 0.303E+03 0.628E+03   -.121E+01 -.335E+02 -.187E+02   0.461E-01 0.100E+00 0.188E+00
   0.260E+03 -.860E+01 -.283E+03   -.299E+03 0.154E+02 0.270E+03   0.392E+02 -.670E+01 0.121E+02   -.191E-01 -.395E-01 0.153E+00
   0.260E+03 0.860E+01 -.283E+03   -.299E+03 -.154E+02 0.270E+03   0.392E+02 0.670E+01 0.121E+02   -.191E-01 0.395E-01 0.153E+00
   -.510E+02 -.168E+03 -.626E+03   0.639E+02 0.192E+03 0.643E+03   -.130E+02 -.239E+02 -.177E+02   0.125E-01 -.330E-01 0.121E+00
   -.510E+02 0.168E+03 -.626E+03   0.639E+02 -.192E+03 0.643E+03   -.130E+02 0.239E+02 -.177E+02   0.125E-01 0.330E-01 0.121E+00
   -.423E+02 0.192E+03 -.580E+03   0.539E+02 -.226E+03 0.591E+03   -.113E+02 0.344E+02 -.109E+02   -.168E+00 -.145E+00 0.382E+00
   -.423E+02 -.192E+03 -.580E+03   0.539E+02 0.226E+03 0.591E+03   -.113E+02 -.344E+02 -.109E+02   -.168E+00 0.145E+00 0.382E+00
   0.263E+03 0.969E+01 -.291E+03   -.302E+03 -.120E+02 0.274E+03   0.397E+02 0.232E+01 0.169E+02   0.290E-02 -.138E+00 0.300E+00
   0.263E+03 -.969E+01 -.291E+03   -.302E+03 0.120E+02 0.274E+03   0.397E+02 -.232E+01 0.169E+02   0.290E-02 0.138E+00 0.300E+00
   -.126E+03 -.148E+02 0.964E+02   0.151E+03 0.181E+02 -.146E+03   -.250E+02 -.333E+01 0.491E+02   0.876E-02 -.107E-01 0.200E+00
   -.126E+03 0.148E+02 0.964E+02   0.151E+03 -.181E+02 -.146E+03   -.250E+02 0.333E+01 0.491E+02   0.876E-02 0.107E-01 0.200E+00
   -.152E+03 -.374E+02 0.368E+02   0.179E+03 0.441E+02 -.799E+02   -.273E+02 -.661E+01 0.431E+02   -.290E-01 -.639E-01 0.244E+00
   -.152E+03 0.374E+02 0.368E+02   0.179E+03 -.441E+02 -.799E+02   -.273E+02 0.661E+01 0.431E+02   -.290E-01 0.639E-01 0.244E+00
   0.105E+03 0.744E-12 -.538E+03   -.813E+02 -.411E-14 0.554E+03   -.244E+02 0.000E+00 -.163E+02   0.191E+00 -.896E-12 0.583E+00
   0.147E+02 0.867E+02 0.151E+01   -.154E+02 -.473E+02 -.163E+01   0.770E+00 -.395E+02 -.191E+00   -.156E-01 -.266E-01 0.269E+00
   0.147E+02 -.867E+02 0.151E+01   -.154E+02 0.473E+02 -.163E+01   0.770E+00 0.395E+02 -.191E+00   -.156E-01 0.266E-01 0.269E+00
   -.978E+02 -.484E+02 -.782E+03   0.113E+03 0.360E+02 0.813E+03   -.155E+02 0.127E+02 -.314E+02   0.317E-03 -.976E-01 0.999E-01
   -.978E+02 0.484E+02 -.782E+03   0.113E+03 -.360E+02 0.813E+03   -.155E+02 -.127E+02 -.314E+02   0.317E-03 0.976E-01 0.999E-01
   -.115E+03 -.533E+01 -.677E+03   0.119E+03 0.367E+02 0.688E+03   -.364E+01 -.312E+02 -.116E+02   -.628E-01 -.109E+00 0.149E+00
   -.115E+03 0.533E+01 -.677E+03   0.119E+03 -.367E+02 0.688E+03   -.364E+01 0.312E+02 -.116E+02   -.628E-01 0.109E+00 0.149E+00
   -.184E+01 0.454E+02 0.119E+03   -.137E+02 -.329E+02 -.152E+03   0.155E+02 -.124E+02 0.330E+02   0.508E-01 -.266E-01 0.298E+00
   -.184E+01 -.454E+02 0.119E+03   -.137E+02 0.329E+02 -.152E+03   0.155E+02 0.124E+02 0.330E+02   0.508E-01 0.266E-01 0.298E+00
   -.280E+01 0.581E-12 0.548E+03   -.140E+02 -.264E-14 -.590E+03   0.169E+02 0.000E+00 0.417E+02   0.631E-01 -.595E-12 0.234E+00
   0.833E+01 -.265E+03 0.883E+03   -.117E+02 0.309E+03 -.903E+03   0.339E+01 -.435E+02 0.197E+02   -.912E-02 -.145E+00 0.400E-01
   0.833E+01 0.265E+03 0.883E+03   -.117E+02 -.309E+03 -.903E+03   0.339E+01 0.435E+02 0.197E+02   -.912E-02 0.145E+00 0.400E-01
   -.114E+02 0.320E+03 0.691E+03   0.111E+02 -.364E+03 -.688E+03   0.260E+00 0.445E+02 -.361E+01   -.238E-01 -.319E+00 0.200E+00
   -.114E+02 -.320E+03 0.691E+03   0.111E+02 0.364E+03 -.688E+03   0.260E+00 -.445E+02 -.361E+01   -.238E-01 0.319E+00 0.200E+00
   -.226E+03 -.759E+02 0.980E+03   0.264E+03 0.862E+02 -.101E+04   -.380E+02 -.102E+02 0.294E+02   0.275E+00 -.350E-02 -.824E-01
   -.226E+03 0.759E+02 0.980E+03   0.264E+03 -.862E+02 -.101E+04   -.380E+02 0.102E+02 0.294E+02   0.275E+00 0.350E-02 -.824E-01
   0.246E+03 -.582E+02 0.939E+03   -.288E+03 0.685E+02 -.965E+03   0.414E+02 -.102E+02 0.263E+02   -.297E+00 0.101E-01 -.559E-01
   0.246E+03 0.582E+02 0.939E+03   -.288E+03 -.685E+02 -.965E+03   0.414E+02 0.102E+02 0.263E+02   -.297E+00 -.101E-01 -.559E-01
   0.401E+02 0.195E+03 0.996E+03   -.495E+02 -.226E+03 -.103E+04   0.935E+01 0.304E+02 0.360E+02   0.203E-01 -.493E-01 0.659E-02
   0.401E+02 -.195E+03 0.996E+03   -.495E+02 0.226E+03 -.103E+04   0.935E+01 -.304E+02 0.360E+02   0.203E-01 0.493E-01 0.659E-02
   -.229E+03 0.117E+03 0.633E+03   0.270E+03 -.122E+03 -.631E+03   -.405E+02 0.549E+01 -.240E+01   -.190E+00 -.152E+00 0.588E-01
   -.229E+03 -.117E+03 0.633E+03   0.270E+03 0.122E+03 -.631E+03   -.405E+02 -.549E+01 -.240E+01   -.190E+00 0.152E+00 0.588E-01
   -.235E+01 -.197E+03 0.272E+03   0.459E+01 0.221E+03 -.243E+03   -.227E+01 -.242E+02 -.290E+02   0.912E-02 0.126E+00 0.490E+00
   -.235E+01 0.197E+03 0.272E+03   0.459E+01 -.221E+03 -.243E+03   -.227E+01 0.242E+02 -.290E+02   0.912E-02 -.126E+00 0.490E+00
   0.159E+03 0.111E+03 0.297E+03   -.183E+03 -.117E+03 -.266E+03   0.238E+02 0.644E+01 -.304E+02   0.706E-01 -.567E-01 0.539E-01
   0.159E+03 -.111E+03 0.297E+03   -.183E+03 0.117E+03 -.266E+03   0.238E+02 -.644E+01 -.304E+02   0.706E-01 0.567E-01 0.539E-01
   0.133E+02 -.763E-11 -.851E+03   -.420E+02 -.439E-14 0.828E+03   0.290E+02 0.000E+00 0.221E+02   -.404E+00 -.593E-12 0.987E-01
   0.431E+02 0.302E-11 -.815E+03   -.149E+02 0.346E-13 0.830E+03   -.282E+02 0.000E+00 -.145E+02   -.235E-01 0.116E-11 0.318E-01
   -.508E+02 -.217E-11 -.837E+03   0.286E+02 -.177E-14 0.809E+03   0.226E+02 0.000E+00 0.277E+02   -.449E-02 0.161E-11 0.444E-01
   -.366E+02 0.671E+02 0.325E+03   0.143E+02 -.390E+02 -.327E+03   0.222E+02 -.281E+02 0.184E+01   0.920E-01 -.101E+00 0.285E+00
   -.366E+02 -.671E+02 0.325E+03   0.143E+02 0.390E+02 -.327E+03   0.222E+02 0.281E+02 0.184E+01   0.920E-01 0.101E+00 0.285E+00
   0.171E+02 0.211E+02 -.803E+03   0.202E+01 -.350E+02 0.778E+03   -.191E+02 0.140E+02 0.246E+02   -.150E-01 -.598E-01 0.431E-01
   0.171E+02 -.211E+02 -.803E+03   0.202E+01 0.350E+02 0.778E+03   -.191E+02 -.140E+02 0.246E+02   -.150E-01 0.598E-01 0.431E-01
   0.186E+02 -.253E+02 -.826E+03   -.569E+01 0.566E+02 0.819E+03   -.131E+02 -.309E+02 0.751E+01   0.230E+00 -.447E+00 0.667E-01
   0.186E+02 0.253E+02 -.826E+03   -.569E+01 -.566E+02 0.819E+03   -.131E+02 0.309E+02 0.751E+01   0.230E+00 0.447E+00 0.667E-01
   -.435E+01 0.714E+02 0.294E+03   -.311E+00 -.507E+02 -.267E+03   0.472E+01 -.207E+02 -.275E+02   -.891E-01 -.104E+00 0.246E+00
   -.435E+01 -.714E+02 0.294E+03   -.311E+00 0.507E+02 -.267E+03   0.472E+01 0.207E+02 -.275E+02   -.891E-01 0.104E+00 0.246E+00
   0.502E+02 -.275E-11 -.305E+03   -.222E+02 0.200E-14 0.277E+03   -.280E+02 0.000E+00 0.269E+02   -.277E-02 0.118E-11 0.164E+00
   0.241E+02 0.965E-13 0.999E+01   -.237E+02 0.101E-14 -.170E+02   -.373E+00 0.000E+00 0.688E+01   0.119E-01 -.151E-12 0.734E-01
   0.803E+02 -.220E-12 -.106E+03   -.878E+02 -.110E-14 0.108E+03   0.747E+01 0.000E+00 -.221E+01   0.455E-01 -.154E-12 0.678E-01
   0.441E+02 0.494E+02 0.347E+02   -.494E+02 -.526E+02 -.375E+02   0.527E+01 0.311E+01 0.269E+01   -.712E-02 -.247E-02 0.460E-01
   0.441E+02 -.494E+02 0.347E+02   -.494E+02 0.526E+02 -.375E+02   0.527E+01 -.311E+01 0.269E+01   -.712E-02 0.247E-02 0.460E-01
   -.380E+02 0.789E+02 -.481E+02   0.430E+02 -.846E+02 0.517E+02   -.498E+01 0.557E+01 -.372E+01   0.144E-02 -.520E-02 0.465E-01
   -.380E+02 -.789E+02 -.481E+02   0.430E+02 0.846E+02 0.517E+02   -.498E+01 -.557E+01 -.372E+01   0.144E-02 0.520E-02 0.465E-01
   -.466E+02 -.295E+02 -.509E+02   0.502E+02 0.307E+02 0.462E+02   -.357E+01 -.111E+01 0.472E+01   0.446E-03 -.121E-01 0.209E-01
   -.466E+02 0.295E+02 -.509E+02   0.502E+02 -.307E+02 0.462E+02   -.357E+01 0.111E+01 0.472E+01   0.446E-03 0.121E-01 0.209E-01
   0.280E+02 -.440E+02 -.106E+03   -.344E+02 0.480E+02 0.104E+03   0.638E+01 -.399E+01 0.170E+01   0.329E-02 -.115E-01 0.169E-01
   0.280E+02 0.440E+02 -.106E+03   -.344E+02 -.480E+02 0.104E+03   0.638E+01 0.399E+01 0.170E+01   0.329E-02 0.115E-01 0.169E-01
   -.694E+02 0.441E+02 -.836E+02   0.754E+02 -.487E+02 0.825E+02   -.603E+01 0.460E+01 0.124E+01   0.724E-03 -.148E-01 0.273E-01
   -.694E+02 -.441E+02 -.836E+02   0.754E+02 0.487E+02 0.825E+02   -.603E+01 -.460E+01 0.124E+01   0.724E-03 0.148E-01 0.273E-01
   0.292E+02 0.436E+02 -.114E+03   -.355E+02 -.480E+02 0.113E+03   0.642E+01 0.448E+01 0.221E+00   -.226E-01 -.203E-01 0.300E-01
   0.292E+02 -.436E+02 -.114E+03   -.355E+02 0.480E+02 0.113E+03   0.642E+01 -.448E+01 0.221E+00   -.226E-01 0.203E-01 0.300E-01
   -.480E+01 0.753E+02 0.449E+01   0.606E+01 -.827E+02 -.329E+01   -.127E+01 0.743E+01 -.120E+01   0.693E-02 -.534E-02 0.516E-01
   -.480E+01 -.753E+02 0.449E+01   0.606E+01 0.827E+02 -.329E+01   -.127E+01 -.743E+01 -.120E+01   0.693E-02 0.534E-02 0.516E-01
   -.281E+02 -.360E+02 -.538E+02   0.311E+02 0.402E+02 0.602E+02   -.305E+01 -.426E+01 -.644E+01   0.547E-02 -.599E-02 0.452E-01
   -.281E+02 0.360E+02 -.538E+02   0.311E+02 -.402E+02 0.602E+02   -.305E+01 0.426E+01 -.644E+01   0.547E-02 0.599E-02 0.452E-01
   0.379E+02 -.248E-13 -.498E+01   -.421E+02 0.163E-14 0.121E+02   0.413E+01 0.000E+00 -.706E+01   0.945E-02 -.123E-12 0.454E-01
   -.748E+02 0.152E-11 0.635E+02   0.825E+02 0.126E-15 -.617E+02   -.783E+01 0.000E+00 -.182E+01   0.522E-03 -.869E-13 0.367E-01
   -.322E+01 -.142E-12 -.225E+03   0.344E+01 0.224E-14 0.233E+03   -.147E+00 0.000E+00 -.835E+01   -.534E-01 -.868E-13 -.252E-01
   -.745E+02 0.638E-12 -.111E+03   0.816E+02 -.275E-14 0.109E+03   -.704E+01 0.000E+00 0.266E+01   -.317E-01 -.111E-12 0.180E-01
   0.160E+02 0.407E-13 -.156E+03   -.157E+02 -.133E-14 0.165E+03   -.428E+00 0.000E+00 -.835E+01   -.186E-02 0.184E-12 0.179E-01
   0.145E+02 0.334E-12 -.220E+03   -.170E+02 -.121E-14 0.229E+03   0.252E+01 0.000E+00 -.852E+01   0.695E-03 0.202E-12 -.232E-02
   0.983E+02 -.496E-13 -.118E+03   -.107E+03 0.430E-14 0.117E+03   0.823E+01 0.000E+00 0.117E+01   -.351E-03 0.161E-12 0.746E-02
   -.952E+02 0.209E-12 -.131E+03   0.103E+03 0.107E-14 0.131E+03   -.815E+01 0.000E+00 0.104E+01   0.168E-02 0.202E-12 0.461E-02
   -.739E+02 0.236E+02 -.585E+00   0.816E+02 -.245E+02 0.466E+01   -.743E+01 0.931E+00 -.415E+01   0.963E-02 -.711E-02 0.373E-01
   -.739E+02 -.236E+02 -.585E+00   0.816E+02 0.245E+02 0.466E+01   -.743E+01 -.931E+00 -.415E+01   0.963E-02 0.711E-02 0.373E-01
   0.188E+01 0.730E+02 0.116E+03   -.315E+01 -.795E+02 -.120E+03   0.122E+01 0.646E+01 0.432E+01   0.132E-01 -.210E-01 0.358E-01
   0.188E+01 -.730E+02 0.116E+03   -.315E+01 0.795E+02 -.120E+03   0.122E+01 -.646E+01 0.432E+01   0.132E-01 0.210E-01 0.358E-01
   0.552E+02 0.298E+02 -.199E+03   -.604E+02 -.330E+02 0.205E+03   0.524E+01 0.342E+01 -.564E+01   -.620E-02 -.162E-01 0.345E-02
   0.552E+02 -.298E+02 -.199E+03   -.604E+02 0.330E+02 0.205E+03   0.524E+01 -.342E+01 -.564E+01   -.620E-02 0.162E-01 0.345E-02
   -.182E+01 -.508E+02 -.153E+03   0.326E+01 0.575E+02 0.154E+03   -.147E+01 -.688E+01 -.135E+01   -.163E-02 -.695E-02 0.655E-02
   -.182E+01 0.508E+02 -.153E+03   0.326E+01 -.575E+02 0.154E+03   -.147E+01 0.688E+01 -.135E+01   -.163E-02 0.695E-02 0.655E-02
   0.760E+02 0.259E+02 -.165E+03   -.836E+02 -.284E+02 0.168E+03   0.739E+01 0.254E+01 -.279E+01   0.512E-01 -.375E-01 -.500E-02
   0.760E+02 -.259E+02 -.165E+03   -.836E+02 0.284E+02 0.168E+03   0.739E+01 -.254E+01 -.279E+01   0.512E-01 0.375E-01 -.500E-02
   -.409E+02 0.592E+02 -.155E+03   0.451E+02 -.644E+02 0.156E+03   -.427E+01 0.544E+01 -.121E+01   0.263E-01 -.634E-01 -.361E-02
   -.409E+02 -.592E+02 -.155E+03   0.451E+02 0.644E+02 0.156E+03   -.427E+01 -.544E+01 -.121E+01   0.263E-01 0.634E-01 -.361E-02
   -.333E+02 0.827E+02 0.823E+02   0.372E+02 -.893E+02 -.838E+02   -.396E+01 0.676E+01 0.154E+01   -.988E-02 -.185E-01 0.338E-01
   -.333E+02 -.827E+02 0.823E+02   0.372E+02 0.893E+02 -.838E+02   -.396E+01 -.676E+01 0.154E+01   -.988E-02 0.185E-01 0.338E-01
   0.181E+02 0.108E+02 0.110E+03   -.213E+02 -.103E+02 -.115E+03   0.340E+01 -.556E+00 0.449E+01   -.365E-01 -.228E-01 0.233E-01
   0.181E+02 -.108E+02 0.110E+03   -.213E+02 0.103E+02 -.115E+03   0.340E+01 0.556E+00 0.449E+01   -.365E-01 0.228E-01 0.233E-01
   0.187E+02 -.273E-12 -.247E+02   -.205E+02 -.466E-14 0.283E+02   0.192E+01 0.000E+00 -.382E+01   -.208E-02 0.210E-12 0.258E-01
   0.747E+02 0.323E-12 -.259E+02   -.820E+02 0.350E-14 0.237E+02   0.746E+01 0.000E+00 0.235E+01   -.276E-02 0.172E-12 0.244E-01
 -----------------------------------------------------------------------------------------------
   0.425E+02 0.121E-10 -.307E+03   -.171E-12 -.321E-12 -.306E-11   -.423E+02 0.000E+00 0.291E+03   -.145E+00 0.661E-11 0.163E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.33333      8.02780      1.10170        -0.051965      0.000000      0.059106
      4.96052      8.02780      5.63743        -0.043084      0.000000     -0.112496
      5.33123     12.94046      4.22312         0.029889      0.057101     -0.037082
      5.33123      3.11514      4.22312         0.029889     -0.057101     -0.037082
      0.59932      0.00000      5.38054         0.005270      0.000000     -0.165327
      3.14408      0.00000      0.84665        -0.096738      0.000000     -0.035904
      2.68517      5.36487      1.61295        -0.007177      0.013175     -0.025866
      2.68517     10.69073      1.61295        -0.007177     -0.013175     -0.025866
      9.17896     11.75751      3.08771        -0.001384      0.276139     -0.080928
      9.17896      4.29809      3.08771        -0.001384     -0.276139     -0.080928
      1.06532     11.75323      8.64961        -0.012523     -0.028344      0.003733
      1.06532      4.30237      8.64961        -0.012523      0.028344      0.003733
      8.05145      0.00000      8.99213        -0.184943      0.000000      0.191465
      3.12837      8.02780      9.21297         0.106683      0.000000      0.027858
      5.86689     12.32027      8.25828         0.016829      0.018773      0.066348
      5.86689      3.73533      8.25828         0.016829     -0.018773      0.066348
      8.46991     13.39131      7.18399        -0.221149     -0.278363      0.468790
      8.46991      2.66429      7.18399        -0.221149      0.278363      0.468790
      3.63477     10.82128      7.53582        -0.086161      0.137102      0.002028
      3.63477      5.23432      7.53582        -0.086161     -0.137102      0.002028
      9.17837      5.29185      0.58013         0.023620     -0.356516     -0.447616
      9.17837     10.76375      0.58013         0.023620      0.356516     -0.447616
      4.80771      2.95269      0.78939        -0.165897     -0.049749      0.322234
      4.80771     13.10291      0.78939        -0.165897      0.049749      0.322234
      1.83891      8.02780      5.20620        -0.042131      0.000000      0.100430
      8.06704      8.02780      9.07388         0.043937      0.000000      0.070212
      2.89677     14.08480      6.37340         0.040489      0.024144     -0.016238
      2.89677      1.97080      6.37340         0.040489     -0.024144     -0.016238
      6.72725      0.00000      4.50978        -0.144628      0.000000      0.313581
      0.24514      0.00000      2.39675         0.049114      0.000000     -0.031834
      5.62574      6.13539      3.40363         0.007170      0.029453      0.017238
      5.62574      9.92021      3.40363         0.007170     -0.029453      0.017238
      3.96511     11.83704      8.61559        -0.104554     -0.096455     -0.018272
      3.96511      4.21856      8.61559        -0.104554      0.096455     -0.018272
      8.86077     12.16169      7.98616        -0.072649      0.053850     -0.201452
      8.86077      3.89391      7.98616        -0.072649     -0.053850     -0.201452
      6.97497     13.37709      7.08362         0.115427      0.028295     -0.057159
      6.97497      2.67851      7.08362         0.115427     -0.028295     -0.057159
      8.83725     14.57221      8.09275        -0.064659     -0.065125     -0.072215
      8.83725      1.48339      8.09275        -0.064659      0.065125     -0.072215
      3.94989      9.46692      8.11015         0.091861     -0.049544     -0.037027
      3.94989      6.58868      8.11015         0.091861      0.049544     -0.037027
      2.16875     10.90713      7.27654         0.072723     -0.091559     -0.000567
      2.16875      5.14847      7.27654         0.072723      0.091559     -0.000567
      9.14268     13.51940      5.93299         0.139681     -0.077858     -0.235967
      9.14268      2.53620      5.93299         0.139681      0.077858     -0.235967
      4.47686     11.04940      6.36842         0.021300      0.051278      0.144239
      4.47686      5.00620      6.36842         0.021300     -0.051278      0.144239
      1.43224      8.02780      8.15418        -0.293494      0.000000      0.028020
      8.00346     11.01715      4.73314         0.032939     -0.022458     -0.022766
      8.00346      5.03845      4.73314         0.032939      0.022458     -0.022766
      1.64094     13.63922      8.98055         0.114165      0.105082     -0.109115
      1.64094      2.41638      8.98055         0.114165     -0.105082     -0.109115
      6.39791     10.50981      8.93371        -0.004749      0.098878     -0.099692
      6.39791      5.54579      8.93371        -0.004749     -0.098878     -0.099692
      1.19498     10.86424      4.36513        -0.016112      0.161591     -0.007860
      1.19498      5.19136      4.36513        -0.016112     -0.161591     -0.007860
      3.21627      8.02780      2.23644         0.166317      0.000000     -0.097918
      4.61143      4.32139      0.27272         0.018102      0.064311     -0.051618
      4.61143     11.73421      0.27272         0.018102     -0.064311     -0.051618
      9.19023      3.83944      0.98415        -0.065647      0.137891     -0.058937
      9.19023     12.21616      0.98415        -0.065647     -0.137891     -0.058937
      0.77594      5.60633     -0.20884        -0.000719      0.105720      0.154199
      0.77594     10.44927     -0.20884        -0.000719     -0.105720      0.154199
      7.95484      5.68102     -0.12388         0.033766      0.110701      0.243732
      7.95484     10.37458     -0.12388         0.033766     -0.110701      0.243732
      4.45528      1.95594     -0.23486        -0.001331     -0.074121     -0.120393
      4.45528     14.09966     -0.23486        -0.001331      0.074121     -0.120393
      6.23351      2.78205      1.18973         0.095627     -0.075174     -0.002457
      6.23351     13.27355      1.18973         0.095627      0.075174     -0.002457
      9.25167      5.98619      1.96602        -0.002401      0.272558      0.178164
      9.25167     10.06941      1.96602        -0.002401     -0.272558      0.178164
      3.93507      2.73037      2.02552         0.021472      0.027309     -0.074761
      3.93507     13.32523      2.02552         0.021472     -0.027309     -0.074761
      5.04773      8.02780     10.25972        -0.009178      0.000000      0.028177
      6.47247      0.00000     10.10293        -0.007435      0.000000     -0.107097
     -0.21515      0.00000     10.56020         0.406342      0.000000     -0.754913
      1.08011      2.88104      3.10862        -0.049527     -0.115016      0.075076
      1.08011     13.17456      3.10862        -0.049527      0.115016      0.075076
      6.03579     13.35697     10.01510         0.012285      0.005124     -0.086719
      6.03579      2.69863     10.01510         0.012285     -0.005124     -0.086719
      0.91754     10.64251     10.33287         0.117433     -0.118236     -0.042507
      0.91754      5.41309     10.33287         0.117433      0.118236     -0.042507
      7.82136      2.71930      3.11814         0.021447     -0.073505     -0.190283
      7.82136     13.33630      3.11814         0.021447      0.073505     -0.190283
      5.23463      0.00000      7.07418        -0.028414      0.000000     -0.166672
      1.47221      8.02780      7.14313         0.097623      0.000000      0.008851
      0.48199      8.02780      8.42252         0.058948      0.000000      0.046336
      7.21004     10.52348      4.33156        -0.036955     -0.020476     -0.073425
      7.21004      5.53212      4.33156        -0.036955      0.020476     -0.073425
      8.56603     10.35016      5.16059         0.033104     -0.078537     -0.055733
      8.56603      5.70544      5.16059         0.033104      0.078537     -0.055733
      2.22923     13.82936      8.14498         0.056345      0.042867      0.035242
      2.22923      2.22624      8.14498         0.056345     -0.042867      0.035242
      0.82202     14.14654      8.74896        -0.092176      0.086323      0.051632
      0.82202      1.90906      8.74896        -0.092176     -0.086323      0.051632
      7.16544      9.90264      8.76843        -0.061326      0.028783      0.090570
      7.16544      6.15296      8.76843        -0.061326     -0.028783      0.090570
      5.59414      9.93157      8.89510         0.120111      0.039947      0.004791
      5.59414      6.12403      8.89510         0.120111     -0.039947      0.004791
      1.36699      9.90460      4.54707        -0.010589      0.027260      0.028146
      1.36699      6.15100      4.54707        -0.010589     -0.027260      0.028146
      1.55777     11.34898      5.13061        -0.015284     -0.081319     -0.058036
      1.55777      4.70662      5.13061        -0.015284      0.081319     -0.058036
      2.74859      8.02780      3.09233        -0.063899      0.000000      0.135180
      4.16809      8.02780      2.48657        -0.211613      0.000000     -0.008091
      5.08845      8.02780     11.23293        -0.006492      0.000000     -0.019914
      5.98654      8.02780      9.92245        -0.022759      0.000000      0.143429
      5.26591      0.00000      8.03901        -0.068300      0.000000      0.094258
     -0.46252      0.00000     11.48760         0.038171      0.000000      0.580410
      5.51812      0.00000      9.94775        -0.139342      0.000000      0.004236
      0.76212      0.00000     10.46188        -0.466534      0.000000      0.228274
      1.91691      2.76239      3.57907         0.237006      0.056527     -0.028495
      1.91691     13.29321      3.57907         0.237006     -0.056527     -0.028495
      0.94368      2.05735      2.57930        -0.068836     -0.041451     -0.011892
      0.94368     13.99825      2.57930        -0.068836      0.041451     -0.011892
      5.42724     12.98326     10.67539         0.048726      0.182241      0.117533
      5.42724      3.07234     10.67539         0.048726     -0.182241      0.117533
      6.21894     14.32668     10.21588         0.002109     -0.169427     -0.051867
      6.21894      1.72892     10.21588         0.002109      0.169427     -0.051867
      0.04968     10.33495     10.65682        -0.190917     -0.023053     -0.026369
      0.04968      5.72065     10.65682        -0.190917      0.023053     -0.026369
      1.52249      9.85003     10.49761         0.022599      0.092063     -0.065227
      1.52249      6.20557     10.49761         0.022599     -0.092063     -0.065227
      8.30989      1.88768      2.91977        -0.128291      0.141969      0.068178
      8.30989     14.16792      2.91977        -0.128291     -0.141969      0.068178
      7.18259      2.80585      2.29445         0.200334     -0.089732      0.117033
      7.18259     13.24975      2.29445         0.200334      0.089732      0.117033
      6.12456      0.00000      5.70006         0.156573      0.000000     -0.151055
      4.27853      0.00000      6.80489         0.220884      0.000000      0.150673
 -----------------------------------------------------------------------------------
    total drift:                                0.016581      0.000000      0.046684


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.7515930842 eV

  energy  without entropy=     -665.6819851038  energy(sigma->0) =     -665.71678909
 
 d Force = 0.3166689E-01[-0.229E-02, 0.656E-01]  d Energy = 0.3263249E-01-0.966E-03
 d Force = 0.1538006E+03[ 0.154E+03, 0.154E+03]  d Ewald  = 0.1538008E+03-0.236E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2968204E-01  (-0.8403125E+00)
 number of electron     560.0000037 magnetization 
 augmentation part       34.5725838 magnetization 

  free energy =  -0.657389879519E+03  energy without entropy=  -0.657317787212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1981230E+00  (-0.2288378E+00)
 number of electron     560.0000036 magnetization 
 augmentation part       34.5299108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1718
  0.1718

  free energy =  -0.657588002493E+03  energy without entropy=  -0.657520068746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1192243E+00  (-0.7668108E-01)
 number of electron     560.0000041 magnetization 
 augmentation part       34.7899240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1483
  0.1575  0.1390

  free energy =  -0.657468778192E+03  energy without entropy=  -0.657434210239E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.6463873E-01  (-0.5138321E-01)
 number of electron     560.0000037 magnetization 
 augmentation part       34.5680482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3724
  0.8602  0.1446  0.1124

  free energy =  -0.657404139460E+03  energy without entropy=  -0.657331262277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6066200E-03  (-0.2016898E-02)
 number of electron     560.0000038 magnetization 
 augmentation part       34.5977398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4911
  1.0850  0.6243  0.1443  0.1109

  free energy =  -0.657404746080E+03  energy without entropy=  -0.657335239621E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.7161023E-03  (-0.6437624E-03)
 number of electron     560.0000038 magnetization 
 augmentation part       34.5977398 magnetization 

  free energy =  -0.657404029978E+03  energy without entropy=  -0.657332114350E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4753       2 -39.3630       3 -38.5548       4 -38.5548       5 -39.1466
       6 -37.6004       7 -37.3129       8 -37.3129       9 -42.0570      10 -42.0570
      11 -44.9077      12 -44.9077      13 -45.0688      14 -44.4078      15 -44.9780
      16 -44.9780      17-100.1140      18-100.1140      19-100.1306      20-100.1306
      21 -96.2465      22 -96.2465      23 -96.1943      24 -96.1943      25 -97.5756
      26 -98.5921      27 -97.1727      28 -97.1727      29 -98.3833      30 -96.2193
      31 -96.1122      32 -96.1122      33 -79.7320      34 -79.7320      35 -79.8280
      36 -79.8280      37 -79.8834      38 -79.8834      39 -80.0853      40 -80.0853
      41 -79.8875      42 -79.8875      43 -79.9322      44 -79.9322      45 -79.2092
      46 -79.2092      47 -79.4121      48 -79.4121      49 -79.7503      50 -78.6002
      51 -78.6002      52 -80.0945      53 -80.0945      54 -80.5575      55 -80.5575
      56 -78.8095      57 -78.8095      58 -77.5883      59 -75.9269      60 -75.9269
      61 -76.0554      62 -76.0554      63 -75.9197      64 -75.9197      65 -75.9205
      66 -75.9205      67 -75.8686      68 -75.8686      69 -76.1684      70 -76.1684
      71 -76.1813      72 -76.1813      73 -75.9118      74 -75.9118      75 -80.8231
      76 -79.8119      77 -82.0698      78 -78.4683      79 -78.4683      80 -81.1893
      81 -81.1893      82 -81.3067      83 -81.3067      84 -77.4513      85 -77.4513
      86 -79.5848      87 -42.5719      88 -43.2733      89 -41.3549      90 -41.3549
      91 -42.7725      92 -42.7725      93 -42.5288      94 -42.5288      95 -43.7693
      96 -43.7693      97 -43.8122      98 -43.8122      99 -44.0157     100 -44.0157
     101 -42.1271     102 -42.1271     103 -42.7454     104 -42.7454     105 -41.6317
     106 -41.3310     107 -44.6296     108 -44.0870     109 -44.0458     110 -45.8979
     111 -44.6756     112 -45.7409     113 -42.4966     114 -42.4966     115 -41.7078
     116 -41.7078     117 -45.1313     118 -45.1313     119 -44.1851     120 -44.1851
     121 -44.9584     122 -44.9584     123 -44.0696     124 -44.0696     125 -41.3505
     126 -41.3505     127 -39.9100     128 -39.9100     129 -41.5367     130 -42.7442
 
 
 
 E-fermi :  -2.1285     XC(G=0):  -4.2280     alpha+bet : -3.1975

 Fermi energy:        -2.1284758786

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0859      2.00000
      2     -31.8680      2.00000
      3     -31.2767      2.00000
      4     -31.2767      2.00000
      5     -30.3212      2.00000
      6     -30.1859      2.00000
      7     -30.0514      2.00000
      8     -30.0506      2.00000
      9     -28.5778      2.00000
     10     -28.5714      2.00000
     11     -28.4796      2.00000
     12     -28.4730      2.00000
     13     -26.6815      2.00000
     14     -25.7853      2.00000
     15     -25.7807      2.00000
     16     -25.7791      2.00000
     17     -25.7412      2.00000
     18     -25.4313      2.00000
     19     -25.1912      2.00000
     20     -25.1457      2.00000
     21     -24.7884      2.00000
     22     -24.7801      2.00000
     23     -24.7140      2.00000
     24     -24.7119      2.00000
     25     -24.6264      2.00000
     26     -24.6240      2.00000
     27     -24.5682      2.00000
     28     -24.5620      2.00000
     29     -24.4455      2.00000
     30     -24.4426      2.00000
     31     -24.3816      2.00000
     32     -24.2916      2.00000
     33     -24.2809      2.00000
     34     -24.2600      2.00000
     35     -24.2541      2.00000
     36     -24.2219      2.00000
     37     -24.2136      2.00000
     38     -24.1980      2.00000
     39     -24.1820      2.00000
     40     -24.1806      2.00000
     41     -23.8215      2.00000
     42     -23.5176      2.00000
     43     -23.5133      2.00000
     44     -23.2030      2.00000
     45     -23.2025      2.00000
     46     -23.1140      2.00000
     47     -23.1111      2.00000
     48     -22.3325      2.00000
     49     -22.0729      2.00000
     50     -22.0709      2.00000
     51     -20.7395      2.00000
     52     -20.7394      2.00000
     53     -20.5758      2.00000
     54     -20.5715      2.00000
     55     -20.5217      2.00000
     56     -20.5199      2.00000
     57     -20.4526      2.00000
     58     -20.4486      2.00000
     59     -20.2366      2.00000
     60     -20.2352      2.00000
     61     -20.2114      2.00000
     62     -20.2093      2.00000
     63     -18.4347      2.00000
     64     -18.1545      2.00000
     65     -17.2431      2.00000
     66     -16.8036      2.00000
     67     -16.7392      2.00000
     68     -15.9799      2.00000
     69     -15.8972      2.00000
     70     -15.8881      2.00000
     71     -15.6372      2.00000
     72     -15.3979      2.00000
     73     -15.3953      2.00000
     74     -15.3826      2.00000
     75     -15.3691      2.00000
     76     -15.2204      2.00000
     77     -14.8177      2.00000
     78     -14.8089      2.00000
     79     -14.7885      2.00000
     80     -14.7729      2.00000
     81     -14.7618      2.00000
     82     -14.7521      2.00000
     83     -14.7404      2.00000
     84     -14.5339      2.00000
     85     -14.3933      2.00000
     86     -14.3882      2.00000
     87     -14.2103      2.00000
     88     -13.9316      2.00000
     89     -13.8974      2.00000
     90     -13.7997      2.00000
     91     -13.7777      2.00000
     92     -13.7281      2.00000
     93     -13.7050      2.00000
     94     -13.6931      2.00000
     95     -13.6216      2.00000
     96     -13.6153      2.00000
     97     -13.6151      2.00000
     98     -13.5825      2.00000
     99     -13.5660      2.00000
    100     -13.5367      2.00000
    101     -13.5299      2.00000
    102     -13.4203      2.00000
    103     -13.4074      2.00000
    104     -13.3586      2.00000
    105     -13.0990      2.00000
    106     -12.9969      2.00000
    107     -12.5242      2.00000
    108     -12.3811      2.00000
    109     -12.3581      2.00000
    110     -12.3071      2.00000
    111     -12.2399      2.00000
    112     -12.1696      2.00000
    113     -12.1055      2.00000
    114     -11.9699      2.00000
    115     -11.9586      2.00000
    116     -11.8290      2.00000
    117     -11.7473      2.00000
    118     -11.7435      2.00000
    119     -11.6207      2.00000
    120     -11.5089      2.00000
    121     -11.3837      2.00000
    122     -11.1823      2.00000
    123     -11.1654      2.00000
    124     -11.1069      2.00000
    125     -11.0978      2.00000
    126     -11.0946      2.00000
    127     -11.0381      2.00000
    128     -11.0129      2.00000
    129     -10.9889      2.00000
    130     -10.9801      2.00000
    131     -10.9767      2.00000
    132     -10.9219      2.00000
    133     -10.7474      2.00000
    134     -10.7287      2.00000
    135     -10.6403      2.00000
    136     -10.6323      2.00000
    137     -10.3229      2.00000
    138     -10.2561      2.00000
    139     -10.1841      2.00000
    140     -10.1381      2.00000
    141     -10.1251      2.00000
    142     -10.0961      2.00000
    143     -10.0431      2.00000
    144      -9.7898      2.00000
    145      -9.7696      2.00000
    146      -9.7578      2.00000
    147      -9.4025      2.00000
    148      -9.3971      2.00000
    149      -9.1562      2.00000
    150      -9.1500      2.00000
    151      -8.9115      2.00000
    152      -8.8327      2.00000
    153      -8.8324      2.00000
    154      -8.7559      2.00000
    155      -8.7339      2.00000
    156      -8.7028      2.00000
    157      -8.6102      2.00000
    158      -8.5817      2.00000
    159      -8.4976      2.00000
    160      -8.4848      2.00000
    161      -8.4623      2.00000
    162      -8.3365      2.00000
    163      -8.3111      2.00000
    164      -8.2897      2.00000
    165      -8.2485      2.00000
    166      -8.2352      2.00000
    167      -8.2058      2.00000
    168      -8.1503      2.00000
    169      -8.1389      2.00000
    170      -8.1225      2.00000
    171      -8.0980      2.00000
    172      -8.0622      2.00000
    173      -8.0370      2.00000
    174      -7.9975      2.00000
    175      -7.9840      2.00000
    176      -7.9667      2.00000
    177      -7.8895      2.00000
    178      -7.8801      2.00000
    179      -7.8538      2.00000
    180      -7.6824      2.00000
    181      -7.6533      2.00000
    182      -7.6485      2.00000
    183      -7.5930      2.00000
    184      -7.5851      2.00000
    185      -7.5457      2.00000
    186      -7.5119      2.00000
    187      -7.5064      2.00000
    188      -7.4730      2.00000
    189      -7.4345      2.00000
    190      -7.4211      2.00000
    191      -7.4082      2.00000
    192      -7.4077      2.00000
    193      -7.3813      2.00000
    194      -7.3153      2.00000
    195      -7.3109      2.00000
    196      -7.2961      2.00000
    197      -7.2837      2.00000
    198      -7.2813      2.00000
    199      -7.2198      2.00000
    200      -6.6940      2.00000
    201      -6.6634      2.00000
    202      -6.6213      2.00000
    203      -6.6153      2.00000
    204      -6.4654      2.00000
    205      -6.4630      2.00000
    206      -6.4549      2.00000
    207      -6.4527      2.00000
    208      -6.4294      2.00000
    209      -6.3249      2.00000
    210      -6.2875      2.00000
    211      -6.2871      2.00000
    212      -6.2258      2.00000
    213      -6.1543      2.00000
    214      -6.1282      2.00000
    215      -6.1270      2.00000
    216      -6.0980      2.00000
    217      -6.0854      2.00000
    218      -6.0775      2.00000
    219      -6.0631      2.00000
    220      -5.9976      2.00000
    221      -5.9629      2.00000
    222      -5.7230      2.00000
    223      -5.6382      2.00000
    224      -5.6055      2.00000
    225      -5.5846      2.00000
    226      -5.4214      2.00000
    227      -5.3997      2.00000
    228      -5.3831      2.00000
    229      -5.3399      2.00000
    230      -5.2954      2.00000
    231      -5.2292      2.00000
    232      -5.1854      2.00000
    233      -5.1459      2.00000
    234      -5.0879      2.00000
    235      -5.0808      2.00000
    236      -4.8192      2.00000
    237      -4.7891      2.00000
    238      -4.7252      2.00000
    239      -4.7095      2.00000
    240      -4.6950      2.00000
    241      -4.5972      2.00000
    242      -4.5288      2.00000
    243      -4.5111      2.00000
    244      -4.4912      2.00000
    245      -4.4694      2.00000
    246      -4.4470      2.00000
    247      -4.4244      2.00000
    248      -4.3610      2.00000
    249      -4.3013      2.00000
    250      -4.2844      2.00000
    251      -4.2311      2.00000
    252      -4.2040      2.00000
    253      -4.1322      2.00000
    254      -4.1159      2.00000
    255      -4.1042      2.00000
    256      -4.0845      2.00000
    257      -4.0540      2.00000
    258      -4.0264      2.00000
    259      -4.0057      2.00000
    260      -3.9987      2.00000
    261      -3.9509      2.00000
    262      -3.9209      2.00000
    263      -3.8795      2.00000
    264      -3.8154      2.00000
    265      -3.8092      2.00000
    266      -3.7841      2.00000
    267      -3.7275      2.00000
    268      -3.6041      2.00000
    269      -2.6378      2.00000
    270      -2.6033      2.00000
    271      -2.3889      2.00000
    272      -2.3826      2.00000
    273      -2.3209      2.00000
    274      -2.3207      2.00000
    275      -2.2641      1.99987
    276      -2.2441      1.99893
    277      -2.2103      1.97933
    278      -2.2047      1.96901
    279      -2.1925      1.92970
    280      -2.1482      1.42267
    281      -2.1365      1.17927
    282      -1.3911      0.00000
    283      -0.6783      0.00000
    284      -0.2862      0.00000
    285      -0.0448      0.00000
    286       0.2321      0.00000
    287       0.2376      0.00000
    288       0.4147      0.00000
    289       0.6952      0.00000
    290       0.8529      0.00000
    291       0.9428      0.00000
    292       1.0053      0.00000
    293       1.0929      0.00000
    294       1.4551      0.00000
    295       1.5553      0.00000
    296       1.6445      0.00000
    297       1.8659      0.00000
    298       1.8878      0.00000
    299       1.9028      0.00000
    300       1.9686      0.00000
    301       2.0103      0.00000
    302       2.0631      0.00000
    303       2.1093      0.00000
    304       2.1260      0.00000
    305       2.2039      0.00000
    306       2.3035      0.00000
    307       2.3668      0.00000
    308       2.3894      0.00000
    309       2.4236      0.00000
    310       2.4673      0.00000
    311       2.5538      0.00000
    312       2.5739      0.00000
    313       2.6868      0.00000
    314       2.6987      0.00000
    315       2.7479      0.00000
    316       2.8220      0.00000
    317       2.9155      0.00000
    318       2.9377      0.00000
    319       2.9620      0.00000
    320       2.9645      0.00000
    321       3.0015      0.00000
    322       3.0189      0.00000
    323       3.1235      0.00000
    324       3.1264      0.00000
    325       3.1845      0.00000
    326       3.2106      0.00000
    327       3.2392      0.00000
    328       3.2592      0.00000
    329       3.2971      0.00000
    330       3.3416      0.00000
    331       3.4034      0.00000
    332       3.4245      0.00000
    333       3.4381      0.00000
    334       3.4631      0.00000
    335       3.5959      0.00000
    336       3.6052      0.00000
    337       3.6101      0.00000
    338       3.6950      0.00000
    339       3.6972      0.00000
    340       3.7006      0.00000
    341       3.7827      0.00000
    342       3.8133      0.00000
    343       3.8627      0.00000
    344       3.9065      0.00000
    345       3.9358      0.00000
    346       3.9374      0.00000
    347       3.9647      0.00000
    348       3.9724      0.00000
    349       4.0517      0.00000
    350       4.0575      0.00000
    351       4.1111      0.00000
    352       4.2020      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0859      2.00000
      2     -31.8680      2.00000
      3     -31.2767      2.00000
      4     -31.2767      2.00000
      5     -30.3212      2.00000
      6     -30.1859      2.00000
      7     -30.0514      2.00000
      8     -30.0506      2.00000
      9     -28.5774      2.00000
     10     -28.5710      2.00000
     11     -28.4800      2.00000
     12     -28.4735      2.00000
     13     -26.6815      2.00000
     14     -25.7854      2.00000
     15     -25.7807      2.00000
     16     -25.7792      2.00000
     17     -25.7412      2.00000
     18     -25.4312      2.00000
     19     -25.1912      2.00000
     20     -25.1458      2.00000
     21     -24.7889      2.00000
     22     -24.7804      2.00000
     23     -24.7143      2.00000
     24     -24.7123      2.00000
     25     -24.6260      2.00000
     26     -24.6236      2.00000
     27     -24.5681      2.00000
     28     -24.5622      2.00000
     29     -24.4427      2.00000
     30     -24.4413      2.00000
     31     -24.3828      2.00000
     32     -24.2885      2.00000
     33     -24.2802      2.00000
     34     -24.2604      2.00000
     35     -24.2550      2.00000
     36     -24.2216      2.00000
     37     -24.2128      2.00000
     38     -24.2007      2.00000
     39     -24.1832      2.00000
     40     -24.1821      2.00000
     41     -23.8215      2.00000
     42     -23.5177      2.00000
     43     -23.5133      2.00000
     44     -23.2030      2.00000
     45     -23.2024      2.00000
     46     -23.1145      2.00000
     47     -23.1116      2.00000
     48     -22.3325      2.00000
     49     -22.0721      2.00000
     50     -22.0701      2.00000
     51     -20.7395      2.00000
     52     -20.7394      2.00000
     53     -20.5758      2.00000
     54     -20.5715      2.00000
     55     -20.5216      2.00000
     56     -20.5198      2.00000
     57     -20.4528      2.00000
     58     -20.4488      2.00000
     59     -20.2369      2.00000
     60     -20.2356      2.00000
     61     -20.2113      2.00000
     62     -20.2093      2.00000
     63     -18.4347      2.00000
     64     -18.1546      2.00000
     65     -17.2432      2.00000
     66     -16.8036      2.00000
     67     -16.7389      2.00000
     68     -15.9798      2.00000
     69     -15.8970      2.00000
     70     -15.8880      2.00000
     71     -15.6371      2.00000
     72     -15.3975      2.00000
     73     -15.3954      2.00000
     74     -15.3825      2.00000
     75     -15.3700      2.00000
     76     -15.2211      2.00000
     77     -14.8135      2.00000
     78     -14.8078      2.00000
     79     -14.7905      2.00000
     80     -14.7726      2.00000
     81     -14.7610      2.00000
     82     -14.7520      2.00000
     83     -14.7412      2.00000
     84     -14.5310      2.00000
     85     -14.3991      2.00000
     86     -14.3828      2.00000
     87     -14.2142      2.00000
     88     -13.9360      2.00000
     89     -13.8974      2.00000
     90     -13.8001      2.00000
     91     -13.7777      2.00000
     92     -13.7283      2.00000
     93     -13.7055      2.00000
     94     -13.6942      2.00000
     95     -13.6200      2.00000
     96     -13.6149      2.00000
     97     -13.6135      2.00000
     98     -13.5854      2.00000
     99     -13.5653      2.00000
    100     -13.5370      2.00000
    101     -13.5297      2.00000
    102     -13.4290      2.00000
    103     -13.4119      2.00000
    104     -13.3554      2.00000
    105     -13.0893      2.00000
    106     -12.9683      2.00000
    107     -12.5158      2.00000
    108     -12.3880      2.00000
    109     -12.3741      2.00000
    110     -12.3075      2.00000
    111     -12.2938      2.00000
    112     -12.1611      2.00000
    113     -12.1115      2.00000
    114     -11.9522      2.00000
    115     -11.8868      2.00000
    116     -11.8112      2.00000
    117     -11.8010      2.00000
    118     -11.7752      2.00000
    119     -11.6171      2.00000
    120     -11.5069      2.00000
    121     -11.3841      2.00000
    122     -11.1777      2.00000
    123     -11.1559      2.00000
    124     -11.1144      2.00000
    125     -11.0994      2.00000
    126     -11.0954      2.00000
    127     -11.0137      2.00000
    128     -11.0134      2.00000
    129     -10.9951      2.00000
    130     -10.9714      2.00000
    131     -10.9643      2.00000
    132     -10.8676      2.00000
    133     -10.7571      2.00000
    134     -10.7499      2.00000
    135     -10.6812      2.00000
    136     -10.6723      2.00000
    137     -10.3229      2.00000
    138     -10.2725      2.00000
    139     -10.1860      2.00000
    140     -10.1419      2.00000
    141     -10.1281      2.00000
    142     -10.0949      2.00000
    143     -10.0465      2.00000
    144      -9.7906      2.00000
    145      -9.7622      2.00000
    146      -9.7316      2.00000
    147      -9.4053      2.00000
    148      -9.3917      2.00000
    149      -9.0710      2.00000
    150      -9.0554      2.00000
    151      -8.9091      2.00000
    152      -8.8850      2.00000
    153      -8.8646      2.00000
    154      -8.8169      2.00000
    155      -8.7564      2.00000
    156      -8.6762      2.00000
    157      -8.6696      2.00000
    158      -8.5732      2.00000
    159      -8.5348      2.00000
    160      -8.4896      2.00000
    161      -8.4724      2.00000
    162      -8.3282      2.00000
    163      -8.2952      2.00000
    164      -8.2770      2.00000
    165      -8.2055      2.00000
    166      -8.1905      2.00000
    167      -8.1797      2.00000
    168      -8.1652      2.00000
    169      -8.1416      2.00000
    170      -8.1272      2.00000
    171      -8.1268      2.00000
    172      -8.0692      2.00000
    173      -8.0669      2.00000
    174      -7.9930      2.00000
    175      -7.9473      2.00000
    176      -7.9391      2.00000
    177      -7.8969      2.00000
    178      -7.8883      2.00000
    179      -7.8523      2.00000
    180      -7.6898      2.00000
    181      -7.6874      2.00000
    182      -7.6469      2.00000
    183      -7.5787      2.00000
    184      -7.5597      2.00000
    185      -7.5299      2.00000
    186      -7.4939      2.00000
    187      -7.4853      2.00000
    188      -7.4642      2.00000
    189      -7.4625      2.00000
    190      -7.4491      2.00000
    191      -7.4099      2.00000
    192      -7.4035      2.00000
    193      -7.3827      2.00000
    194      -7.3140      2.00000
    195      -7.3125      2.00000
    196      -7.2993      2.00000
    197      -7.2875      2.00000
    198      -7.2844      2.00000
    199      -7.2237      2.00000
    200      -6.6833      2.00000
    201      -6.6627      2.00000
    202      -6.6262      2.00000
    203      -6.6144      2.00000
    204      -6.5144      2.00000
    205      -6.4787      2.00000
    206      -6.4779      2.00000
    207      -6.4409      2.00000
    208      -6.3976      2.00000
    209      -6.3291      2.00000
    210      -6.2879      2.00000
    211      -6.2852      2.00000
    212      -6.2425      2.00000
    213      -6.1612      2.00000
    214      -6.1350      2.00000
    215      -6.1305      2.00000
    216      -6.0907      2.00000
    217      -6.0823      2.00000
    218      -6.0597      2.00000
    219      -6.0503      2.00000
    220      -5.9989      2.00000
    221      -5.9638      2.00000
    222      -5.7287      2.00000
    223      -5.6439      2.00000
    224      -5.6056      2.00000
    225      -5.5791      2.00000
    226      -5.4078      2.00000
    227      -5.3732      2.00000
    228      -5.3681      2.00000
    229      -5.3412      2.00000
    230      -5.2869      2.00000
    231      -5.2295      2.00000
    232      -5.1818      2.00000
    233      -5.1357      2.00000
    234      -5.0883      2.00000
    235      -5.0758      2.00000
    236      -4.8643      2.00000
    237      -4.7685      2.00000
    238      -4.7373      2.00000
    239      -4.7310      2.00000
    240      -4.6736      2.00000
    241      -4.5777      2.00000
    242      -4.5432      2.00000
    243      -4.5268      2.00000
    244      -4.5053      2.00000
    245      -4.5025      2.00000
    246      -4.4852      2.00000
    247      -4.4332      2.00000
    248      -4.3665      2.00000
    249      -4.3076      2.00000
    250      -4.2805      2.00000
    251      -4.2089      2.00000
    252      -4.1979      2.00000
    253      -4.1284      2.00000
    254      -4.1216      2.00000
    255      -4.1174      2.00000
    256      -4.0742      2.00000
    257      -4.0596      2.00000
    258      -4.0444      2.00000
    259      -4.0013      2.00000
    260      -3.9743      2.00000
    261      -3.9511      2.00000
    262      -3.9310      2.00000
    263      -3.9002      2.00000
    264      -3.8173      2.00000
    265      -3.8039      2.00000
    266      -3.7803      2.00000
    267      -3.7265      2.00000
    268      -3.6027      2.00000
    269      -2.6386      2.00000
    270      -2.6039      2.00000
    271      -2.3774      2.00000
    272      -2.3716      2.00000
    273      -2.3124      2.00000
    274      -2.3111      2.00000
    275      -2.2698      1.99994
    276      -2.2479      1.99927
    277      -2.1940      1.93607
    278      -2.1832      1.87824
    279      -2.1609      1.64069
    280      -2.1480      1.41929
    281      -2.1123      0.64771
    282      -1.1030      0.00000
    283      -0.8302      0.00000
    284      -0.5062      0.00000
    285      -0.3806      0.00000
    286      -0.0684      0.00000
    287       0.5104      0.00000
    288       0.6999      0.00000
    289       0.8004      0.00000
    290       0.9227      0.00000
    291       1.0116      0.00000
    292       1.0367      0.00000
    293       1.3282      0.00000
    294       1.5080      0.00000
    295       1.5210      0.00000
    296       1.5742      0.00000
    297       1.5789      0.00000
    298       1.6902      0.00000
    299       1.7952      0.00000
    300       1.9014      0.00000
    301       1.9789      0.00000
    302       2.1299      0.00000
    303       2.1367      0.00000
    304       2.2396      0.00000
    305       2.3175      0.00000
    306       2.4003      0.00000
    307       2.4115      0.00000
    308       2.4612      0.00000
    309       2.5078      0.00000
    310       2.5651      0.00000
    311       2.6796      0.00000
    312       2.7408      0.00000
    313       2.7453      0.00000
    314       2.7736      0.00000
    315       2.7745      0.00000
    316       2.7988      0.00000
    317       2.8767      0.00000
    318       2.8971      0.00000
    319       2.9281      0.00000
    320       3.0280      0.00000
    321       3.0356      0.00000
    322       3.0492      0.00000
    323       3.1097      0.00000
    324       3.1161      0.00000
    325       3.1348      0.00000
    326       3.1382      0.00000
    327       3.1749      0.00000
    328       3.2253      0.00000
    329       3.2784      0.00000
    330       3.3655      0.00000
    331       3.3660      0.00000
    332       3.4118      0.00000
    333       3.4304      0.00000
    334       3.4864      0.00000
    335       3.5428      0.00000
    336       3.5840      0.00000
    337       3.5972      0.00000
    338       3.6300      0.00000
    339       3.6832      0.00000
    340       3.7116      0.00000
    341       3.7144      0.00000
    342       3.7803      0.00000
    343       3.8090      0.00000
    344       3.8398      0.00000
    345       3.8544      0.00000
    346       3.9478      0.00000
    347       3.9491      0.00000
    348       4.0014      0.00000
    349       4.0204      0.00000
    350       4.0548      0.00000
    351       4.0786      0.00000
    352       4.0919      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.638  -0.326   0.000  -0.001   0.003   0.000  -0.001   0.002
 -0.326  -1.845   0.000  -0.001   0.004   0.000  -0.001   0.004
  0.000   0.000 -17.295  -0.000   0.000 -17.029  -0.000   0.000
 -0.001  -0.001  -0.000 -17.311  -0.001  -0.000 -17.044  -0.001
  0.003   0.004   0.000  -0.001 -17.315   0.000  -0.001 -17.048
  0.000   0.000 -17.029  -0.000   0.000 -16.760  -0.000   0.000
 -0.001  -0.001  -0.000 -17.044  -0.001  -0.000 -16.775  -0.001
  0.002   0.004   0.000  -0.001 -17.048   0.000  -0.001 -16.779
  0.000   0.000   0.003   0.000   0.000   0.003   0.000   0.000
 -0.000  -0.000  -0.001   0.000   0.000  -0.001   0.000   0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000   0.000   0.004  -0.001   0.000   0.003  -0.001
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.025   0.063   0.000   0.025  -0.064   0.000   0.000   0.002   0.001   0.006
 -0.007   0.184   0.000   0.048  -0.191   0.000  -0.033   0.152   0.000   0.000  -0.010  -0.007  -0.018
  0.000   0.000   3.993   0.000   0.000  -1.859   0.000   0.000  -0.073   0.058   0.000   0.000   0.000
 -0.025   0.048   0.000   2.675  -0.213   0.000  -0.730   0.195   0.000   0.000  -0.005  -0.021  -0.041
  0.063  -0.191   0.000  -0.213   2.471   0.000   0.195  -0.569   0.000   0.000   0.027  -0.020   0.004
  0.000   0.000  -1.859   0.000   0.000   1.741   0.000   0.000   0.060  -0.049   0.000   0.000   0.000
  0.025  -0.033   0.000  -0.730   0.195   0.000   0.794  -0.177   0.000   0.000   0.008   0.013   0.036
 -0.064   0.152   0.000   0.195  -0.569   0.000  -0.177   0.676   0.000   0.000  -0.021   0.019  -0.009
  0.000   0.000  -0.073   0.000   0.000   0.060   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.058   0.000   0.000  -0.049   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.010   0.000  -0.005   0.027   0.000   0.008  -0.021   0.000   0.000   0.002  -0.001   0.002
  0.001  -0.007   0.000  -0.021  -0.020   0.000   0.013   0.019   0.000   0.000  -0.001   0.003   0.001
  0.006  -0.018   0.000  -0.041   0.004   0.000   0.036  -0.009   0.000   0.000   0.002   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196161
  Edisp (eV):   -8.38880

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   91353.23536 89809.72319************    -0.00000     0.00000   137.39309
  Hartree100435.68899 99565.17640-88193.06256    -0.00000    -0.00000   188.96892
  E(xc)   -2501.11042 -2504.55388 -2504.35795    -0.00000     0.00000     1.01270
  Local  ************************182068.65418    -0.00000     0.00000  -315.85090
  n-local  -661.51207  -676.62969  -672.30845     0.00000     0.00000    -9.63014
  augment   148.10580   160.99517   161.26835    -0.00000    -0.00000    -1.81031
  Kinetic 10094.70860 10310.90915 10270.20575     0.00000    -0.00000    -0.95476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.60433    -8.76371    -7.08398    -0.00000     0.00000     0.44774
  -------------------------------------------------------------------------------------
  Total       3.28181     3.95725    -6.91127     0.00000     0.00000    -0.42364
  in kB       1.42707     1.72078    -3.00531     0.00000     0.00000    -0.18422
  external pressure =        0.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E+03 0.365E-11 0.897E+03   -.150E+03 0.264E-12 -.898E+03   -.165E+01 0.000E+00 0.605E+00   -.655E-01 -.205E-11 -.279E-01
   -.153E+03 0.201E-11 -.589E+02   0.153E+03 0.146E-12 0.553E+02   0.798E+00 0.000E+00 0.353E+01   0.640E-02 0.990E-12 -.191E+00
   0.726E+02 -.743E+02 0.149E+03   -.725E+02 0.739E+02 -.152E+03   -.756E-01 0.426E+00 0.303E+01   -.678E-02 0.446E-01 -.228E+00
   0.726E+02 0.743E+02 0.149E+03   -.725E+02 -.739E+02 -.152E+03   -.756E-01 -.426E+00 0.303E+01   -.678E-02 -.446E-01 -.228E+00
   -.123E+03 0.510E-12 0.186E+02   0.124E+03 -.977E-13 -.206E+02   -.553E+00 0.000E+00 0.182E+01   0.253E-01 -.550E-12 -.110E+00
   0.140E+03 -.453E-12 0.958E+03   -.138E+03 -.177E-12 -.960E+03   -.224E+01 0.000E+00 0.178E+01   0.146E+00 -.125E-11 -.157E-01
   -.610E+02 -.990E+02 0.823E+03   0.617E+02 0.989E+02 -.826E+03   -.795E+00 0.172E+00 0.267E+01   0.123E+00 -.100E+00 -.957E-01
   -.610E+02 0.990E+02 0.823E+03   0.617E+02 -.989E+02 -.826E+03   -.795E+00 -.172E+00 0.267E+01   0.123E+00 0.100E+00 -.957E-01
   0.376E+01 0.389E+01 0.832E+02   -.408E+01 -.376E+01 -.850E+02   0.308E+00 0.565E-01 0.162E+01   -.535E-02 0.132E-01 -.241E-01
   0.376E+01 -.389E+01 0.832E+02   -.408E+01 0.376E+01 -.850E+02   0.308E+00 -.565E-01 0.162E+01   -.535E-02 -.132E-01 -.241E-01
   0.113E+02 0.169E+02 -.220E+03   -.115E+02 -.159E+02 0.219E+03   0.153E+00 -.104E+01 0.961E+00   -.469E-02 0.353E-01 -.315E-01
   0.113E+02 -.169E+02 -.220E+03   -.115E+02 0.159E+02 0.219E+03   0.153E+00 0.104E+01 0.961E+00   -.469E-02 -.353E-01 -.315E-01
   0.174E+02 -.330E-13 -.219E+03   -.169E+02 -.113E-13 0.219E+03   -.594E+00 0.000E+00 0.321E+00   0.782E-03 -.472E-12 -.487E-02
   0.287E+02 -.761E-13 -.282E+03   -.293E+02 0.486E-14 0.280E+03   0.606E+00 0.000E+00 0.170E+01   0.265E-01 0.191E-12 -.460E-01
   -.200E+01 -.141E+02 -.172E+03   0.225E+01 0.138E+02 0.173E+03   -.275E+00 0.301E+00 -.975E+00   0.448E-03 0.192E-01 -.198E-01
   -.200E+01 0.141E+02 -.172E+03   0.225E+01 -.138E+02 0.173E+03   -.275E+00 -.301E+00 -.975E+00   0.448E-03 -.192E-01 -.198E-01
   0.169E+02 0.275E+02 -.342E+03   -.140E+02 -.281E+02 0.335E+03   -.303E+01 0.191E+00 0.790E+01   -.999E-02 0.326E-01 -.604E-01
   0.169E+02 -.275E+02 -.342E+03   -.140E+02 0.281E+02 0.335E+03   -.303E+01 -.191E+00 0.790E+01   -.999E-02 -.326E-01 -.604E-01
   0.234E+02 -.128E+02 -.381E+03   -.208E+02 0.143E+02 0.378E+03   -.268E+01 -.149E+01 0.333E+01   0.184E-01 0.890E-01 -.138E+00
   0.234E+02 0.128E+02 -.381E+03   -.208E+02 -.143E+02 0.378E+03   -.268E+01 0.149E+01 0.333E+01   0.184E-01 -.890E-01 -.138E+00
   0.778E+01 -.160E+01 0.732E+03   -.795E+01 0.168E+01 -.737E+03   0.185E+00 -.412E+00 0.446E+01   -.975E-02 -.683E-01 -.119E-01
   0.778E+01 0.160E+01 0.732E+03   -.795E+01 -.168E+01 -.737E+03   0.185E+00 0.412E+00 0.446E+01   -.975E-02 0.683E-01 -.119E-01
   -.442E+01 0.397E+02 0.687E+03   0.370E+01 -.391E+02 -.690E+03   0.438E+00 -.588E+00 0.290E+01   0.114E+00 0.117E-01 -.733E-01
   -.442E+01 -.397E+02 0.687E+03   0.370E+01 0.391E+02 -.690E+03   0.438E+00 0.588E+00 0.290E+01   0.114E+00 -.117E-01 -.733E-01
   0.995E+02 0.889E-12 0.252E+02   -.993E+02 0.147E-12 -.253E+02   -.185E+00 0.000E+00 0.331E+00   0.338E-01 0.462E-12 -.167E+00
   -.552E+02 -.146E-11 -.711E+03   0.558E+02 0.245E-13 0.711E+03   -.500E+00 0.000E+00 -.333E+00   -.938E-01 0.636E-12 -.127E+00
   -.495E+02 -.951E+02 -.183E+03   0.498E+02 0.951E+02 0.182E+03   -.259E+00 0.163E+00 0.952E+00   0.401E-02 0.319E-01 -.111E+00
   -.495E+02 0.951E+02 -.183E+03   0.498E+02 -.951E+02 0.182E+03   -.259E+00 -.163E+00 0.952E+00   0.401E-02 -.319E-01 -.111E+00
   0.485E+02 0.790E-12 0.229E+03   -.467E+02 0.200E-12 -.232E+03   -.201E+01 0.000E+00 0.420E+01   -.303E-01 -.161E-11 -.146E+00
   0.142E+02 -.157E-11 0.638E+03   -.148E+02 0.106E-11 -.639E+03   0.586E+00 0.000E+00 0.860E+00   0.167E-02 -.776E-12 -.547E-01
   -.455E+01 -.741E+02 0.341E+03   0.402E+01 0.742E+02 -.342E+03   0.552E+00 0.222E-01 0.107E+01   -.169E-01 -.473E-01 -.127E+00
   -.455E+01 0.741E+02 0.341E+03   0.402E+01 -.742E+02 -.342E+03   0.552E+00 -.222E-01 0.107E+01   -.169E-01 0.473E-01 -.127E+00
   -.219E+02 -.203E+03 -.798E+03   0.222E+02 0.229E+03 0.830E+03   -.457E+00 -.269E+02 -.318E+02   0.817E-01 0.156E+00 -.152E+00
   -.219E+02 0.203E+03 -.798E+03   0.222E+02 -.229E+03 0.830E+03   -.457E+00 0.269E+02 -.318E+02   0.817E-01 -.156E+00 -.152E+00
   -.380E+02 0.269E+03 -.609E+03   0.392E+02 -.303E+03 0.627E+03   -.121E+01 0.335E+02 -.187E+02   0.116E-01 0.775E-01 -.104E+00
   -.380E+02 -.269E+03 -.609E+03   0.392E+02 0.303E+03 0.627E+03   -.121E+01 -.335E+02 -.187E+02   0.116E-01 -.775E-01 -.104E+00
   0.259E+03 -.795E+01 -.281E+03   -.299E+03 0.146E+02 0.269E+03   0.392E+02 -.667E+01 0.123E+02   0.116E-01 0.474E-01 -.595E-01
   0.259E+03 0.795E+01 -.281E+03   -.299E+03 -.146E+02 0.269E+03   0.392E+02 0.667E+01 0.123E+02   0.116E-01 -.474E-01 -.595E-01
   -.512E+02 -.168E+03 -.626E+03   0.641E+02 0.192E+03 0.643E+03   -.130E+02 -.239E+02 -.177E+02   0.269E-01 0.514E-01 -.550E-01
   -.512E+02 0.168E+03 -.626E+03   0.641E+02 -.192E+03 0.643E+03   -.130E+02 0.239E+02 -.177E+02   0.269E-01 -.514E-01 -.550E-01
   -.431E+02 0.192E+03 -.578E+03   0.544E+02 -.226E+03 0.589E+03   -.113E+02 0.343E+02 -.108E+02   0.665E-01 0.105E+00 -.175E+00
   -.431E+02 -.192E+03 -.578E+03   0.544E+02 0.226E+03 0.589E+03   -.113E+02 -.343E+02 -.108E+02   0.665E-01 -.105E+00 -.175E+00
   0.263E+03 0.963E+01 -.289E+03   -.302E+03 -.123E+02 0.273E+03   0.397E+02 0.244E+01 0.168E+02   0.268E-01 0.107E+00 -.165E+00
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 -----------------------------------------------------------------------------------------------
   0.412E+02 0.764E-10 -.284E+03   -.124E-11 0.580E-14 0.345E-11   -.419E+02 0.000E+00 0.290E+03   0.689E+00 0.590E-12 -.656E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.33048      8.02780      1.09875        -0.055404      0.000000      0.076215
      4.96125      8.02780      5.63470        -0.046488      0.000000     -0.107592
      5.33131     12.94111      4.22273         0.037541      0.057209     -0.037352
      5.33131      3.11449      4.22273         0.037541     -0.057209     -0.037352
      0.59766      0.00000      5.37692         0.007918      0.000000     -0.166004
      3.13887      0.00000      0.83291        -0.107633      0.000000     -0.035293
      2.68378      5.36431      1.60856         0.003291      0.022192     -0.018182
      2.68378     10.69129      1.60856         0.003291     -0.022192     -0.018182
      9.18160     11.75978      3.08848        -0.000132      0.245116     -0.107211
      9.18160      4.29582      3.08848        -0.000132     -0.245116     -0.107211
      1.06605     11.75594      8.64942        -0.019214     -0.038578      0.026627
      1.06605      4.29966      8.64942        -0.019214      0.038578      0.026627
      8.04708      0.00000      8.99337        -0.140043      0.000000      0.152890
      3.12974      8.02780      9.21321         0.042649      0.000000      0.110072
      5.86187     12.32093      8.25901         0.017727      0.010597      0.051737
      5.86187      3.73467      8.25901         0.017727     -0.010597      0.051737
      8.46735     13.39052      7.18723        -0.143998     -0.273774      0.245593
      8.46735      2.66508      7.18723        -0.143998      0.273774      0.245593
      3.63338     10.82126      7.53840        -0.075666      0.049277      0.019508
      3.63338      5.23434      7.53840        -0.075666     -0.049277      0.019508
      9.17782      5.29422      0.57769        -0.015520     -0.399388     -0.184387
      9.17782     10.76138      0.57769        -0.015520      0.399388     -0.184387
      4.80629      2.95055      0.79127        -0.152994     -0.026640      0.151870
      4.80629     13.10505      0.79127        -0.152994      0.026640      0.151870
      1.83497      8.02780      5.20830        -0.038626      0.000000      0.092533
      8.07346      8.02780      9.08410         0.023066      0.000000      0.072600
      2.89932     14.08461      6.37502         0.046084      0.025745     -0.016957
      2.89932      1.97099      6.37502         0.046084     -0.025745     -0.016957
      6.72680      0.00000      4.51184        -0.194716      0.000000      0.420566
      0.24366      0.00000      2.39197         0.048789      0.000000     -0.029711
      5.62435      6.13368      3.40418         0.004260      0.030890      0.014567
      5.62435      9.92192      3.40418         0.004260     -0.030890      0.014567
      3.96039     11.83237      8.62234        -0.096805     -0.057009     -0.013381
      3.96039      4.22323      8.62234        -0.096805      0.057009     -0.013381
      8.85826     12.16037      7.98892        -0.067358      0.068280     -0.209303
      8.85826      3.89523      7.98892        -0.067358     -0.068280     -0.209303
      6.97252     13.37569      7.08248         0.121222      0.018947     -0.033140
      6.97252      2.67991      7.08248         0.121222     -0.018947     -0.033140
      8.83415     14.57116      8.09445        -0.072517     -0.034463     -0.038693
      8.83415      1.48444      8.09445        -0.072517      0.034463     -0.038693
      3.95111      9.46443      8.10907         0.075509     -0.007569     -0.064015
      3.95111      6.59117      8.10907         0.075509      0.007569     -0.064015
      2.16704     10.90503      7.27797         0.105381     -0.088544     -0.019940
      2.16704      5.15057      7.27797         0.105381      0.088544     -0.019940
      9.14211     13.52123      5.93339         0.055269     -0.112544     -0.053471
      9.14211      2.53437      5.93339         0.055269      0.112544     -0.053471
      4.47957     11.05232      6.37421         0.002446      0.070097      0.140763
      4.47957      5.00328      6.37421         0.002446     -0.070097      0.140763
      1.43137      8.02780      8.15719        -0.257330      0.000000     -0.052064
      8.00550     11.01476      4.72903         0.043485     -0.007330     -0.017859
      8.00550      5.04084      4.72903         0.043485      0.007330     -0.017859
      1.63936     13.64294      8.97854         0.138095      0.083637     -0.095264
      1.63936      2.41266      8.97854         0.138095     -0.083637     -0.095264
      6.39465     10.51004      8.93553        -0.006759      0.068159     -0.099312
      6.39465      5.54556      8.93553        -0.006759     -0.068159     -0.099312
      1.19703     10.86587      4.36142        -0.005216      0.112556      0.007402
      1.19703      5.18973      4.36142        -0.005216     -0.112556      0.007402
      3.21705      8.02780      2.23680         0.102636      0.000000     -0.042231
      4.61481      4.32091      0.27105         0.013881      0.006201     -0.010520
      4.61481     11.73469      0.27105         0.013881     -0.006201     -0.010520
      9.18932      3.83898      0.98343        -0.046605      0.205891     -0.094814
      9.18932     12.21662      0.98343        -0.046605     -0.205891     -0.094814
      0.77230      5.61078     -0.21125         0.111985      0.107469      0.062924
      0.77230     10.44482     -0.21125         0.111985     -0.107469      0.062924
      7.95335      5.68375     -0.12121        -0.079718      0.121749      0.141245
      7.95335     10.37185     -0.12121        -0.079718     -0.121749      0.141245
      4.45402      1.95562     -0.23875         0.002471     -0.022940     -0.039481
      4.45402     14.09998     -0.23875         0.002471      0.022940     -0.039481
      6.23266      2.77772      1.18840         0.083130     -0.093804      0.019975
      6.23266     13.27788      1.18840         0.083130      0.093804      0.019975
      9.25112      5.99038      1.96594         0.012279      0.192309      0.133205
      9.25112     10.06522      1.96594         0.012279     -0.192309      0.133205
      3.93248      2.73027      2.02497         0.013035      0.017847     -0.066404
      3.93248     13.32533      2.02497         0.013035     -0.017847     -0.066404
      5.04743      8.02780     10.26448         0.021043      0.000000      0.026639
      6.46685      0.00000     10.09426        -0.018942      0.000000     -0.060149
     -0.21413      0.00000     10.55893         0.104485      0.000000     -0.334090
      1.08177      2.87586      3.11137        -0.025307     -0.111752      0.097035
      1.08177     13.17974      3.11137        -0.025307      0.111752      0.097035
      6.03661     13.36106     10.01149        -0.001564     -0.016553     -0.062676
      6.03661      2.69454     10.01149        -0.001564      0.016553     -0.062676
      0.91953     10.64168     10.33238         0.030892     -0.102192     -0.029422
      0.91953      5.41392     10.33238         0.030892      0.102192     -0.029422
      7.82495      2.71729      3.11713        -0.000119     -0.101104     -0.223579
      7.82495     13.33831      3.11713        -0.000119      0.101104     -0.223579
      5.23791      0.00000      7.08094         0.010377      0.000000     -0.075048
      1.47321      8.02780      7.14464         0.072735      0.000000      0.066671
      0.48173      8.02780      8.42684         0.053387      0.000000      0.041913
      7.21306     10.52186      4.32558        -0.047071     -0.027702     -0.070462
      7.21306      5.53374      4.32558        -0.047071      0.027702     -0.070462
      8.56960     10.34764      5.15396         0.031256     -0.085934     -0.051103
      8.56960      5.70796      5.15396         0.031256      0.085934     -0.051103
      2.22971     13.83135      8.14370         0.046032      0.050544      0.035278
      2.22971      2.22425      8.14370         0.046032     -0.050544      0.035278
      0.82090     14.14988      8.74731        -0.104213      0.097731      0.041980
      0.82090      1.90572      8.74731        -0.104213     -0.097731      0.041980
      7.16435      9.90500      8.77280        -0.055240      0.038608      0.090551
      7.16435      6.15060      8.77280        -0.055240     -0.038608      0.090551
      5.59383      9.92711      8.89544         0.122023      0.067097      0.002956
      5.59383      6.12849      8.89544         0.122023     -0.067097      0.002956
      1.36750      9.90510      4.54495        -0.021073      0.066622      0.016563
      1.36750      6.15050      4.54495        -0.021073     -0.066622      0.016563
      1.55580     11.34941      5.12949        -0.012343     -0.073577     -0.055853
      1.55580      4.70619      5.12949        -0.012343      0.073577     -0.055853
      2.74739      8.02780      3.09309        -0.041166      0.000000      0.078794
      4.16732      8.02780      2.48971        -0.172841      0.000000     -0.007108
      5.08861      8.02780     11.23748        -0.027539      0.000000     -0.008933
      5.98671      8.02780      9.92940        -0.014719      0.000000      0.133846
      5.26213      0.00000      8.04754        -0.056146      0.000000      0.012770
     -0.46405      0.00000     11.49309         0.107004      0.000000      0.218249
      5.51113      0.00000      9.94907        -0.133070      0.000000      0.009601
      0.75939      0.00000     10.47013        -0.246461      0.000000      0.166473
      1.92497      2.76164      3.57266         0.209351      0.061452     -0.052735
      1.92497     13.29396      3.57266         0.209351     -0.061452     -0.052735
      0.94552      2.05388      2.57956        -0.068236     -0.046947     -0.011084
      0.94552     14.00172      2.57956        -0.068236      0.046947     -0.011084
      5.43272     12.98731     10.67663         0.062270      0.182591      0.105326
      5.43272      3.06829     10.67663         0.062270     -0.182591      0.105326
      6.22455     14.32914     10.21443        -0.008986     -0.154144     -0.062174
      6.22455      1.72646     10.21443        -0.008986      0.154144     -0.062174
      0.04941     10.33261     10.65316        -0.130664     -0.001703     -0.046794
      0.04941      5.72299     10.65316        -0.130664      0.001703     -0.046794
      1.52288      9.84671     10.49539         0.067502      0.039365     -0.063653
      1.52288      6.20889     10.49539         0.067502     -0.039365     -0.063653
      8.31226      1.88408      2.92145        -0.126161      0.149925      0.072838
      8.31226     14.17152      2.92145        -0.126161     -0.149925      0.072838
      7.18604      2.80041      2.29196         0.215551     -0.076497      0.150183
      7.18604     13.25519      2.29196         0.215551      0.076497      0.150183
      6.12670      0.00000      5.70968         0.205689      0.000000     -0.251101
      4.28423      0.00000      6.80722         0.174367      0.000000      0.131678
 -----------------------------------------------------------------------------------
    total drift:                               -0.028617      0.000000     -0.069699


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.7928297577 eV

  energy  without entropy=     -665.7209141293  energy(sigma->0) =     -665.75687194
 
 d Force = 0.4221778E-01[ 0.351E-01, 0.494E-01]  d Energy = 0.4123667E-01 0.981E-03
 d Force = 0.7465447E+02[ 0.747E+02, 0.746E+02]  d Ewald  = 0.7465452E+02-0.464E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.041237  1 .order   -0.042218   -0.049350   -0.035085
  (g-gl).g = 0.311E+00      g.g   = 0.294E+00  gl.gl    = 0.253E+00
 g(Force)  = 0.294E+00   g(Stress)= 0.000E+00 ortho     =-0.584E-02
 gamma     =   1.23227
 trial     =   0.17207
 opt step  =   0.59527  (harmonic =   0.59527) maximal distance =0.03534120
 next E    =  -665.836958   (d E  =  -0.08536)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3812458E-01  (-0.5064940E+01)
 number of electron     559.9999981 magnetization 
 augmentation part       34.5216982 magnetization 

  free energy =  -0.657366621498E+03  energy without entropy=  -0.657296141969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5645503E+00  (-0.8298595E+00)
 number of electron     559.9999979 magnetization 
 augmentation part       34.5550415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3230
  0.3230

  free energy =  -0.657931171777E+03  energy without entropy=  -0.657863602818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2194687E+00  (-0.1473096E+00)
 number of electron     559.9999985 magnetization 
 augmentation part       34.8476323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2540
  0.2540  0.2540

  free energy =  -0.657711703068E+03  energy without entropy=  -0.657710944761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2479783E+00  (-0.7801662E-01)
 number of electron     559.9999980 magnetization 
 augmentation part       34.5653298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4502
  0.6036  0.6036  0.1435

  free energy =  -0.657463724754E+03  energy without entropy=  -0.657398709582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1327969E+00  (-0.2007950E+00)
 number of electron     559.9999981 magnetization 
 augmentation part       34.4186455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4574
  1.0421  0.3220  0.3220  0.1436

  free energy =  -0.657596521661E+03  energy without entropy=  -0.657542110367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1414872E+00  (-0.9332606E-01)
 number of electron     559.9999982 magnetization 
 augmentation part       34.6222804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6252
  1.4533  0.9092  0.3084  0.3084  0.1468

  free energy =  -0.657455034428E+03  energy without entropy=  -0.657398087345E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1185551E-02  (-0.5210442E-02)
 number of electron     559.9999980 magnetization 
 augmentation part       34.5337310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  2.2438  0.9104  0.6267  0.3145  0.3145  0.1475

  free energy =  -0.657453848877E+03  energy without entropy=  -0.657380443847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2555620E-01  (-0.4357537E-01)
 number of electron     559.9999981 magnetization 
 augmentation part       34.4850007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7081
  2.3080  0.8102  0.8102  0.3028  0.3028  0.1475  0.2751

  free energy =  -0.657479405082E+03  energy without entropy=  -0.657411606019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.2263241E-01  (-0.5035997E-02)
 number of electron     559.9999982 magnetization 
 augmentation part       34.5418038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7471
  2.3837  0.9717  0.9717  0.4535  0.4535  0.1475  0.2977  0.2977

  free energy =  -0.657456772676E+03  energy without entropy=  -0.657388676442E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.4546882E-02  (-0.1476828E-02)
 number of electron     559.9999981 magnetization 
 augmentation part       34.5336086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8233
  2.4541  1.5287  1.1315  0.5750  0.5750  0.1475  0.2998  0.2998  0.3984

  free energy =  -0.657452225794E+03  energy without entropy=  -0.657380175595E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1916512E-02  (-0.1457272E-02)
 number of electron     559.9999981 magnetization 
 augmentation part       34.5479288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8377
  2.5997  1.3113  1.3113  0.6997  0.6997  0.6135  0.1475  0.2997  0.2997  0.3951

  free energy =  -0.657450309282E+03  energy without entropy=  -0.657378693363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2351107E-03  (-0.3821146E-04)
 number of electron     559.9999981 magnetization 
 augmentation part       34.5479288 magnetization 

  free energy =  -0.657450544393E+03  energy without entropy=  -0.657381107586E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4250       2 -39.3493       3 -38.5636       4 -38.5636       5 -39.1351
       6 -37.5977       7 -37.3175       8 -37.3175       9 -42.0337      10 -42.0337
      11 -44.9089      12 -44.9089      13 -45.1032      14 -44.3849      15 -44.9930
      16 -44.9930      17-100.1017      18-100.1017      19-100.1374      20-100.1374
      21 -96.2109      22 -96.2109      23 -96.2152      24 -96.2152      25 -97.5741
      26 -98.5652      27 -97.1775      28 -97.1775      29 -98.3686      30 -96.2103
      31 -96.0985      32 -96.0985      33 -79.7514      34 -79.7514      35 -79.8338
      36 -79.8338      37 -79.8745      38 -79.8745      39 -80.1022      40 -80.1022
      41 -79.8553      42 -79.8553      43 -79.9445      44 -79.9445      45 -79.1355
      46 -79.1355      47 -79.4274      48 -79.4274      49 -79.7036      50 -78.5746
      51 -78.5746      52 -80.0858      53 -80.0858      54 -80.5455      55 -80.5455
      56 -78.8120      57 -78.8120      58 -77.5808      59 -75.9090      60 -75.9090
      61 -76.0073      62 -76.0073      63 -75.9241      64 -75.9241      65 -75.9014
      66 -75.9014      67 -75.8633      68 -75.8633      69 -76.1955      70 -76.1955
      71 -76.0861      72 -76.0861      73 -75.9761      74 -75.9761      75 -80.8255
      76 -79.8662      77 -82.0919      78 -78.4479      79 -78.4479      80 -81.2126
      81 -81.2126      82 -81.2704      83 -81.2704      84 -77.4336      85 -77.4336
      86 -79.6154      87 -42.4998      88 -43.2334      89 -41.3390      90 -41.3390
      91 -42.7529      92 -42.7529      93 -42.5136      94 -42.5136      95 -43.7803
      96 -43.7803      97 -43.8055      98 -43.8055      99 -43.9821     100 -43.9821
     101 -42.0976     102 -42.0976     103 -42.7458     104 -42.7458     105 -41.5864
     106 -41.3422     107 -44.6345     108 -44.0994     109 -44.0088     110 -45.7196
     111 -44.7298     112 -45.8850     113 -42.4494     114 -42.4494     115 -41.6924
     116 -41.6924     117 -45.1411     118 -45.1411     119 -44.2156     120 -44.2156
     121 -44.8831     122 -44.8831     123 -44.0223     124 -44.0223     125 -41.3237
     126 -41.3237     127 -39.8814     128 -39.8814     129 -41.4662     130 -42.7986
 
 
 
 E-fermi :  -2.1159     XC(G=0):  -4.2225     alpha+bet : -3.1975

 Fermi energy:        -2.1159251360

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0722      2.00000
      2     -31.8557      2.00000
      3     -31.2850      2.00000
      4     -31.2849      2.00000
      5     -30.3195      2.00000
      6     -30.1367      2.00000
      7     -30.0552      2.00000
      8     -30.0545      2.00000
      9     -28.5723      2.00000
     10     -28.5660      2.00000
     11     -28.4360      2.00000
     12     -28.4291      2.00000
     13     -26.6837      2.00000
     14     -25.8112      2.00000
     15     -25.7638      2.00000
     16     -25.7227      2.00000
     17     -25.7210      2.00000
     18     -25.4360      2.00000
     19     -25.1740      2.00000
     20     -25.1334      2.00000
     21     -24.7846      2.00000
     22     -24.7761      2.00000
     23     -24.6599      2.00000
     24     -24.6578      2.00000
     25     -24.6056      2.00000
     26     -24.6032      2.00000
     27     -24.5777      2.00000
     28     -24.5724      2.00000
     29     -24.3944      2.00000
     30     -24.3776      2.00000
     31     -24.3399      2.00000
     32     -24.2832      2.00000
     33     -24.2565      2.00000
     34     -24.2340      2.00000
     35     -24.2252      2.00000
     36     -24.2248      2.00000
     37     -24.1982      2.00000
     38     -24.1968      2.00000
     39     -24.1899      2.00000
     40     -24.1579      2.00000
     41     -23.8750      2.00000
     42     -23.5081      2.00000
     43     -23.5038      2.00000
     44     -23.1823      2.00000
     45     -23.1817      2.00000
     46     -23.0863      2.00000
     47     -23.0834      2.00000
     48     -22.3185      2.00000
     49     -22.0429      2.00000
     50     -22.0409      2.00000
     51     -20.6799      2.00000
     52     -20.6793      2.00000
     53     -20.6054      2.00000
     54     -20.6016      2.00000
     55     -20.5125      2.00000
     56     -20.5104      2.00000
     57     -20.3825      2.00000
     58     -20.3779      2.00000
     59     -20.3053      2.00000
     60     -20.3034      2.00000
     61     -20.0896      2.00000
     62     -20.0874      2.00000
     63     -18.3794      2.00000
     64     -18.1206      2.00000
     65     -17.2373      2.00000
     66     -16.8083      2.00000
     67     -16.7446      2.00000
     68     -15.9688      2.00000
     69     -15.8888      2.00000
     70     -15.8792      2.00000
     71     -15.6252      2.00000
     72     -15.3862      2.00000
     73     -15.3803      2.00000
     74     -15.3676      2.00000
     75     -15.3553      2.00000
     76     -15.2121      2.00000
     77     -14.8219      2.00000
     78     -14.8155      2.00000
     79     -14.7883      2.00000
     80     -14.7816      2.00000
     81     -14.7571      2.00000
     82     -14.7532      2.00000
     83     -14.7057      2.00000
     84     -14.5291      2.00000
     85     -14.3954      2.00000
     86     -14.3888      2.00000
     87     -14.2150      2.00000
     88     -13.9531      2.00000
     89     -13.8973      2.00000
     90     -13.7965      2.00000
     91     -13.7771      2.00000
     92     -13.7186      2.00000
     93     -13.6793      2.00000
     94     -13.6468      2.00000
     95     -13.6192      2.00000
     96     -13.6175      2.00000
     97     -13.5952      2.00000
     98     -13.5696      2.00000
     99     -13.5634      2.00000
    100     -13.5383      2.00000
    101     -13.5331      2.00000
    102     -13.3590      2.00000
    103     -13.3420      2.00000
    104     -13.3418      2.00000
    105     -13.0601      2.00000
    106     -12.9676      2.00000
    107     -12.5322      2.00000
    108     -12.3902      2.00000
    109     -12.3656      2.00000
    110     -12.3182      2.00000
    111     -12.2166      2.00000
    112     -12.1601      2.00000
    113     -12.0942      2.00000
    114     -11.9569      2.00000
    115     -11.9469      2.00000
    116     -11.8183      2.00000
    117     -11.7415      2.00000
    118     -11.7343      2.00000
    119     -11.6650      2.00000
    120     -11.4861      2.00000
    121     -11.3639      2.00000
    122     -11.1919      2.00000
    123     -11.1760      2.00000
    124     -11.1642      2.00000
    125     -11.0909      2.00000
    126     -11.0861      2.00000
    127     -11.0265      2.00000
    128     -11.0023      2.00000
    129     -10.9976      2.00000
    130     -10.9763      2.00000
    131     -10.9509      2.00000
    132     -10.9141      2.00000
    133     -10.7457      2.00000
    134     -10.7354      2.00000
    135     -10.6270      2.00000
    136     -10.6211      2.00000
    137     -10.3349      2.00000
    138     -10.2736      2.00000
    139     -10.2012      2.00000
    140     -10.0984      2.00000
    141     -10.0837      2.00000
    142     -10.0685      2.00000
    143     -10.0556      2.00000
    144      -9.7724      2.00000
    145      -9.7400      2.00000
    146      -9.7137      2.00000
    147      -9.4038      2.00000
    148      -9.3985      2.00000
    149      -9.1620      2.00000
    150      -9.1563      2.00000
    151      -8.9060      2.00000
    152      -8.8416      2.00000
    153      -8.8256      2.00000
    154      -8.7548      2.00000
    155      -8.7275      2.00000
    156      -8.6987      2.00000
    157      -8.6068      2.00000
    158      -8.5754      2.00000
    159      -8.4867      2.00000
    160      -8.4803      2.00000
    161      -8.4588      2.00000
    162      -8.3165      2.00000
    163      -8.2980      2.00000
    164      -8.2741      2.00000
    165      -8.2416      2.00000
    166      -8.2307      2.00000
    167      -8.1945      2.00000
    168      -8.1244      2.00000
    169      -8.1228      2.00000
    170      -8.0909      2.00000
    171      -8.0697      2.00000
    172      -8.0393      2.00000
    173      -8.0115      2.00000
    174      -7.9763      2.00000
    175      -7.9563      2.00000
    176      -7.9437      2.00000
    177      -7.8945      2.00000
    178      -7.8693      2.00000
    179      -7.8412      2.00000
    180      -7.6786      2.00000
    181      -7.6473      2.00000
    182      -7.6392      2.00000
    183      -7.5881      2.00000
    184      -7.5767      2.00000
    185      -7.5436      2.00000
    186      -7.4947      2.00000
    187      -7.4902      2.00000
    188      -7.4537      2.00000
    189      -7.4417      2.00000
    190      -7.4123      2.00000
    191      -7.4069      2.00000
    192      -7.3947      2.00000
    193      -7.3724      2.00000
    194      -7.3198      2.00000
    195      -7.3134      2.00000
    196      -7.3110      2.00000
    197      -7.2505      2.00000
    198      -7.2444      2.00000
    199      -7.2138      2.00000
    200      -6.6928      2.00000
    201      -6.6512      2.00000
    202      -6.6131      2.00000
    203      -6.6030      2.00000
    204      -6.4692      2.00000
    205      -6.4625      2.00000
    206      -6.4581      2.00000
    207      -6.4579      2.00000
    208      -6.4094      2.00000
    209      -6.3294      2.00000
    210      -6.2868      2.00000
    211      -6.2735      2.00000
    212      -6.2228      2.00000
    213      -6.1338      2.00000
    214      -6.1167      2.00000
    215      -6.1122      2.00000
    216      -6.0760      2.00000
    217      -6.0518      2.00000
    218      -6.0491      2.00000
    219      -6.0327      2.00000
    220      -5.9946      2.00000
    221      -5.9270      2.00000
    222      -5.6983      2.00000
    223      -5.6174      2.00000
    224      -5.5844      2.00000
    225      -5.5640      2.00000
    226      -5.4070      2.00000
    227      -5.3858      2.00000
    228      -5.3513      2.00000
    229      -5.3089      2.00000
    230      -5.2508      2.00000
    231      -5.2104      2.00000
    232      -5.1845      2.00000
    233      -5.1410      2.00000
    234      -5.0887      2.00000
    235      -5.0841      2.00000
    236      -4.8147      2.00000
    237      -4.7738      2.00000
    238      -4.7207      2.00000
    239      -4.7073      2.00000
    240      -4.6801      2.00000
    241      -4.5683      2.00000
    242      -4.5330      2.00000
    243      -4.5107      2.00000
    244      -4.4755      2.00000
    245      -4.4647      2.00000
    246      -4.4519      2.00000
    247      -4.3980      2.00000
    248      -4.3457      2.00000
    249      -4.2830      2.00000
    250      -4.2631      2.00000
    251      -4.2172      2.00000
    252      -4.1868      2.00000
    253      -4.1192      2.00000
    254      -4.1019      2.00000
    255      -4.1000      2.00000
    256      -4.0753      2.00000
    257      -4.0363      2.00000
    258      -4.0103      2.00000
    259      -3.9971      2.00000
    260      -3.9935      2.00000
    261      -3.9378      2.00000
    262      -3.9064      2.00000
    263      -3.8555      2.00000
    264      -3.7984      2.00000
    265      -3.7971      2.00000
    266      -3.7695      2.00000
    267      -3.7153      2.00000
    268      -3.5984      2.00000
    269      -2.5928      2.00000
    270      -2.5553      2.00000
    271      -2.3716      2.00000
    272      -2.3641      2.00000
    273      -2.3334      2.00000
    274      -2.3303      2.00000
    275      -2.2681      1.99998
    276      -2.2516      1.99988
    277      -2.1970      1.97809
    278      -2.1951      1.97488
    279      -2.1830      1.94213
    280      -2.1365      1.43951
    281      -2.1239      1.17795
    282      -1.4159      0.00000
    283      -0.6708      0.00000
    284      -0.3256      0.00000
    285      -0.0470      0.00000
    286       0.2223      0.00000
    287       0.2257      0.00000
    288       0.4193      0.00000
    289       0.6799      0.00000
    290       0.8495      0.00000
    291       0.9401      0.00000
    292       1.0057      0.00000
    293       1.0972      0.00000
    294       1.4567      0.00000
    295       1.5482      0.00000
    296       1.6381      0.00000
    297       1.8584      0.00000
    298       1.8767      0.00000
    299       1.9051      0.00000
    300       1.9640      0.00000
    301       2.0061      0.00000
    302       2.0481      0.00000
    303       2.0855      0.00000
    304       2.1222      0.00000
    305       2.1968      0.00000
    306       2.2977      0.00000
    307       2.3532      0.00000
    308       2.3828      0.00000
    309       2.4164      0.00000
    310       2.4804      0.00000
    311       2.5319      0.00000
    312       2.5732      0.00000
    313       2.6848      0.00000
    314       2.7033      0.00000
    315       2.7349      0.00000
    316       2.8121      0.00000
    317       2.9158      0.00000
    318       2.9318      0.00000
    319       2.9483      0.00000
    320       2.9663      0.00000
    321       3.0077      0.00000
    322       3.0228      0.00000
    323       3.1013      0.00000
    324       3.1058      0.00000
    325       3.1759      0.00000
    326       3.2125      0.00000
    327       3.2354      0.00000
    328       3.2543      0.00000
    329       3.2951      0.00000
    330       3.3382      0.00000
    331       3.4084      0.00000
    332       3.4098      0.00000
    333       3.4369      0.00000
    334       3.4526      0.00000
    335       3.5935      0.00000
    336       3.5937      0.00000
    337       3.6000      0.00000
    338       3.6889      0.00000
    339       3.6989      0.00000
    340       3.7070      0.00000
    341       3.7693      0.00000
    342       3.8145      0.00000
    343       3.8683      0.00000
    344       3.9041      0.00000
    345       3.9124      0.00000
    346       3.9261      0.00000
    347       3.9595      0.00000
    348       3.9686      0.00000
    349       4.0365      0.00000
    350       4.0605      0.00000
    351       4.1130      0.00000
    352       4.1941      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0722      2.00000
      2     -31.8557      2.00000
      3     -31.2850      2.00000
      4     -31.2849      2.00000
      5     -30.3195      2.00000
      6     -30.1367      2.00000
      7     -30.0552      2.00000
      8     -30.0545      2.00000
      9     -28.5720      2.00000
     10     -28.5657      2.00000
     11     -28.4364      2.00000
     12     -28.4294      2.00000
     13     -26.6837      2.00000
     14     -25.8112      2.00000
     15     -25.7638      2.00000
     16     -25.7227      2.00000
     17     -25.7211      2.00000
     18     -25.4360      2.00000
     19     -25.1740      2.00000
     20     -25.1334      2.00000
     21     -24.7852      2.00000
     22     -24.7763      2.00000
     23     -24.6604      2.00000
     24     -24.6583      2.00000
     25     -24.6050      2.00000
     26     -24.6026      2.00000
     27     -24.5777      2.00000
     28     -24.5727      2.00000
     29     -24.3860      2.00000
     30     -24.3740      2.00000
     31     -24.3463      2.00000
     32     -24.2849      2.00000
     33     -24.2584      2.00000
     34     -24.2337      2.00000
     35     -24.2235      2.00000
     36     -24.2213      2.00000
     37     -24.2017      2.00000
     38     -24.2005      2.00000
     39     -24.1892      2.00000
     40     -24.1576      2.00000
     41     -23.8750      2.00000
     42     -23.5082      2.00000
     43     -23.5039      2.00000
     44     -23.1822      2.00000
     45     -23.1817      2.00000
     46     -23.0868      2.00000
     47     -23.0839      2.00000
     48     -22.3185      2.00000
     49     -22.0421      2.00000
     50     -22.0400      2.00000
     51     -20.6800      2.00000
     52     -20.6793      2.00000
     53     -20.6055      2.00000
     54     -20.6016      2.00000
     55     -20.5127      2.00000
     56     -20.5106      2.00000
     57     -20.3826      2.00000
     58     -20.3781      2.00000
     59     -20.3055      2.00000
     60     -20.3036      2.00000
     61     -20.0896      2.00000
     62     -20.0874      2.00000
     63     -18.3794      2.00000
     64     -18.1207      2.00000
     65     -17.2374      2.00000
     66     -16.8084      2.00000
     67     -16.7444      2.00000
     68     -15.9687      2.00000
     69     -15.8886      2.00000
     70     -15.8792      2.00000
     71     -15.6250      2.00000
     72     -15.3857      2.00000
     73     -15.3804      2.00000
     74     -15.3675      2.00000
     75     -15.3562      2.00000
     76     -15.2129      2.00000
     77     -14.8191      2.00000
     78     -14.8144      2.00000
     79     -14.7881      2.00000
     80     -14.7813      2.00000
     81     -14.7570      2.00000
     82     -14.7533      2.00000
     83     -14.7065      2.00000
     84     -14.5262      2.00000
     85     -14.4011      2.00000
     86     -14.3832      2.00000
     87     -14.2184      2.00000
     88     -13.9579      2.00000
     89     -13.8973      2.00000
     90     -13.7969      2.00000
     91     -13.7771      2.00000
     92     -13.7193      2.00000
     93     -13.6796      2.00000
     94     -13.6487      2.00000
     95     -13.6192      2.00000
     96     -13.6169      2.00000
     97     -13.5918      2.00000
     98     -13.5683      2.00000
     99     -13.5660      2.00000
    100     -13.5392      2.00000
    101     -13.5328      2.00000
    102     -13.3766      2.00000
    103     -13.3469      2.00000
    104     -13.3297      2.00000
    105     -13.0494      2.00000
    106     -12.9380      2.00000
    107     -12.5222      2.00000
    108     -12.3982      2.00000
    109     -12.3885      2.00000
    110     -12.3049      2.00000
    111     -12.2843      2.00000
    112     -12.1469      2.00000
    113     -12.1004      2.00000
    114     -11.9369      2.00000
    115     -11.8723      2.00000
    116     -11.8054      2.00000
    117     -11.7990      2.00000
    118     -11.7630      2.00000
    119     -11.6605      2.00000
    120     -11.4837      2.00000
    121     -11.3642      2.00000
    122     -11.1943      2.00000
    123     -11.1747      2.00000
    124     -11.1572      2.00000
    125     -11.0950      2.00000
    126     -11.0882      2.00000
    127     -11.0141      2.00000
    128     -10.9936      2.00000
    129     -10.9723      2.00000
    130     -10.9709      2.00000
    131     -10.9534      2.00000
    132     -10.8495      2.00000
    133     -10.7565      2.00000
    134     -10.7563      2.00000
    135     -10.6792      2.00000
    136     -10.6682      2.00000
    137     -10.3344      2.00000
    138     -10.2876      2.00000
    139     -10.2020      2.00000
    140     -10.1027      2.00000
    141     -10.0866      2.00000
    142     -10.0679      2.00000
    143     -10.0588      2.00000
    144      -9.7737      2.00000
    145      -9.7449      2.00000
    146      -9.6786      2.00000
    147      -9.4064      2.00000
    148      -9.3920      2.00000
    149      -9.0747      2.00000
    150      -9.0611      2.00000
    151      -8.9090      2.00000
    152      -8.8884      2.00000
    153      -8.8696      2.00000
    154      -8.8093      2.00000
    155      -8.7581      2.00000
    156      -8.6709      2.00000
    157      -8.6594      2.00000
    158      -8.5700      2.00000
    159      -8.5173      2.00000
    160      -8.4857      2.00000
    161      -8.4682      2.00000
    162      -8.2992      2.00000
    163      -8.2882      2.00000
    164      -8.2628      2.00000
    165      -8.2014      2.00000
    166      -8.1784      2.00000
    167      -8.1621      2.00000
    168      -8.1489      2.00000
    169      -8.1291      2.00000
    170      -8.0981      2.00000
    171      -8.0954      2.00000
    172      -8.0368      2.00000
    173      -8.0359      2.00000
    174      -7.9762      2.00000
    175      -7.9378      2.00000
    176      -7.9168      2.00000
    177      -7.8990      2.00000
    178      -7.8669      2.00000
    179      -7.8399      2.00000
    180      -7.6849      2.00000
    181      -7.6766      2.00000
    182      -7.6386      2.00000
    183      -7.5827      2.00000
    184      -7.5492      2.00000
    185      -7.5219      2.00000
    186      -7.4893      2.00000
    187      -7.4751      2.00000
    188      -7.4415      2.00000
    189      -7.4383      2.00000
    190      -7.4358      2.00000
    191      -7.4304      2.00000
    192      -7.3911      2.00000
    193      -7.3777      2.00000
    194      -7.3268      2.00000
    195      -7.3120      2.00000
    196      -7.3111      2.00000
    197      -7.2536      2.00000
    198      -7.2464      2.00000
    199      -7.2172      2.00000
    200      -6.6823      2.00000
    201      -6.6619      2.00000
    202      -6.6259      2.00000
    203      -6.5865      2.00000
    204      -6.5069      2.00000
    205      -6.4774      2.00000
    206      -6.4768      2.00000
    207      -6.4434      2.00000
    208      -6.3943      2.00000
    209      -6.3084      2.00000
    210      -6.2941      2.00000
    211      -6.2840      2.00000
    212      -6.2422      2.00000
    213      -6.1473      2.00000
    214      -6.1152      2.00000
    215      -6.1093      2.00000
    216      -6.0639      2.00000
    217      -6.0516      2.00000
    218      -6.0368      2.00000
    219      -6.0268      2.00000
    220      -5.9955      2.00000
    221      -5.9285      2.00000
    222      -5.7040      2.00000
    223      -5.6233      2.00000
    224      -5.5846      2.00000
    225      -5.5594      2.00000
    226      -5.3884      2.00000
    227      -5.3574      2.00000
    228      -5.3393      2.00000
    229      -5.3151      2.00000
    230      -5.2497      2.00000
    231      -5.2036      2.00000
    232      -5.1777      2.00000
    233      -5.1313      2.00000
    234      -5.0899      2.00000
    235      -5.0791      2.00000
    236      -4.8579      2.00000
    237      -4.7536      2.00000
    238      -4.7333      2.00000
    239      -4.7248      2.00000
    240      -4.6635      2.00000
    241      -4.5548      2.00000
    242      -4.5450      2.00000
    243      -4.5304      2.00000
    244      -4.5133      2.00000
    245      -4.4941      2.00000
    246      -4.4549      2.00000
    247      -4.4219      2.00000
    248      -4.3500      2.00000
    249      -4.2877      2.00000
    250      -4.2592      2.00000
    251      -4.1927      2.00000
    252      -4.1810      2.00000
    253      -4.1150      2.00000
    254      -4.1073      2.00000
    255      -4.1039      2.00000
    256      -4.0596      2.00000
    257      -4.0510      2.00000
    258      -4.0396      2.00000
    259      -3.9822      2.00000
    260      -3.9649      2.00000
    261      -3.9517      2.00000
    262      -3.9187      2.00000
    263      -3.8678      2.00000
    264      -3.8015      2.00000
    265      -3.7921      2.00000
    266      -3.7651      2.00000
    267      -3.7141      2.00000
    268      -3.5970      2.00000
    269      -2.5937      2.00000
    270      -2.5559      2.00000
    271      -2.3446      2.00000
    272      -2.3393      2.00000
    273      -2.3363      2.00000
    274      -2.3358      2.00000
    275      -2.2760      1.99999
    276      -2.2570      1.99993
    277      -2.1855      1.95083
    278      -2.1741      1.89983
    279      -2.1486      1.64440
    280      -2.1349      1.40803
    281      -2.0966      0.58456
    282      -1.1371      0.00000
    283      -0.8525      0.00000
    284      -0.4912      0.00000
    285      -0.3801      0.00000
    286      -0.0880      0.00000
    287       0.5009      0.00000
    288       0.6835      0.00000
    289       0.7993      0.00000
    290       0.9224      0.00000
    291       1.0022      0.00000
    292       1.0364      0.00000
    293       1.3324      0.00000
    294       1.4980      0.00000
    295       1.5329      0.00000
    296       1.5580      0.00000
    297       1.5670      0.00000
    298       1.7053      0.00000
    299       1.7799      0.00000
    300       1.8999      0.00000
    301       1.9828      0.00000
    302       2.1243      0.00000
    303       2.1262      0.00000
    304       2.2411      0.00000
    305       2.3051      0.00000
    306       2.3954      0.00000
    307       2.4085      0.00000
    308       2.4432      0.00000
    309       2.4932      0.00000
    310       2.5601      0.00000
    311       2.6655      0.00000
    312       2.7288      0.00000
    313       2.7354      0.00000
    314       2.7595      0.00000
    315       2.7635      0.00000
    316       2.7783      0.00000
    317       2.8734      0.00000
    318       2.8944      0.00000
    319       2.9119      0.00000
    320       3.0137      0.00000
    321       3.0252      0.00000
    322       3.0434      0.00000
    323       3.0987      0.00000
    324       3.1081      0.00000
    325       3.1158      0.00000
    326       3.1244      0.00000
    327       3.1769      0.00000
    328       3.2250      0.00000
    329       3.2918      0.00000
    330       3.3659      0.00000
    331       3.3794      0.00000
    332       3.4187      0.00000
    333       3.4250      0.00000
    334       3.4883      0.00000
    335       3.5426      0.00000
    336       3.5815      0.00000
    337       3.5873      0.00000
    338       3.6072      0.00000
    339       3.6827      0.00000
    340       3.7060      0.00000
    341       3.7287      0.00000
    342       3.7602      0.00000
    343       3.8055      0.00000
    344       3.8393      0.00000
    345       3.8518      0.00000
    346       3.9565      0.00000
    347       3.9623      0.00000
    348       4.0027      0.00000
    349       4.0106      0.00000
    350       4.0566      0.00000
    351       4.0775      0.00000
    352       4.0838      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.641  -0.315   0.000  -0.001   0.003   0.000  -0.001   0.002
 -0.315  -1.852   0.000  -0.001   0.004   0.000  -0.001   0.004
  0.000   0.000 -17.282  -0.000   0.000 -17.016  -0.000   0.000
 -0.001  -0.001  -0.000 -17.298  -0.001  -0.000 -17.032  -0.001
  0.003   0.004   0.000  -0.001 -17.302   0.000  -0.001 -17.036
  0.000   0.000 -17.016  -0.000   0.000 -16.748  -0.000   0.000
 -0.001  -0.001  -0.000 -17.032  -0.001  -0.000 -16.763  -0.001
  0.002   0.004   0.000  -0.001 -17.036   0.000  -0.001 -16.767
  0.000   0.000   0.003   0.000   0.000   0.003   0.000   0.000
 -0.000  -0.000  -0.001   0.000   0.000  -0.001   0.000   0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000   0.000   0.004  -0.001   0.000   0.004  -0.001
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.025   0.066   0.000   0.025  -0.067   0.000   0.000   0.002   0.001   0.006
 -0.007   0.186   0.000   0.051  -0.199   0.000  -0.037   0.158   0.000   0.000  -0.010  -0.007  -0.019
  0.000   0.000   4.026   0.000   0.000  -1.890   0.000   0.000  -0.075   0.060   0.000   0.000   0.000
 -0.025   0.051   0.000   2.670  -0.208   0.000  -0.728   0.191   0.000   0.000  -0.005  -0.022  -0.042
  0.066  -0.199   0.000  -0.208   2.474   0.000   0.191  -0.574   0.000   0.000   0.028  -0.020   0.004
  0.000   0.000  -1.890   0.000   0.000   1.771   0.000   0.000   0.062  -0.051   0.000   0.000   0.000
  0.025  -0.037   0.000  -0.728   0.191   0.000   0.796  -0.175   0.000   0.000   0.008   0.014   0.037
 -0.067   0.158   0.000   0.191  -0.574   0.000  -0.175   0.681   0.000   0.000  -0.022   0.019  -0.010
  0.000   0.000  -0.075   0.000   0.000   0.062   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.060   0.000   0.000  -0.051   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.010   0.000  -0.005   0.028   0.000   0.008  -0.022   0.000   0.000   0.002  -0.001   0.002
  0.001  -0.007   0.000  -0.022  -0.020   0.000   0.014   0.019   0.000   0.000  -0.001   0.003   0.001
  0.006  -0.019   0.000  -0.042   0.004   0.000   0.037  -0.010   0.000   0.000   0.002   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196136
  Edisp (eV):   -8.38130

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   91194.14059 89650.98007************    -0.00000    -0.00000   126.75895
  Hartree100269.69530 99422.99497-88057.07670    -0.00000    -0.00000   181.38342
  E(xc)   -2500.56753 -2504.04409 -2503.83780     0.00000     0.00000     0.98340
  Local  ************************181797.26325     0.00000    -0.00000  -298.09686
  n-local  -660.54429  -676.84716  -672.28400    -0.00000     0.00000    -9.61666
  augment   147.93602   160.86533   161.17813     0.00000     0.00000    -1.76546
  Kinetic 10090.85745 10309.60739 10268.49461    -0.00000     0.00000    -0.17877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.57706    -8.77247    -7.06578    -0.00000     0.00000     0.44548
  -------------------------------------------------------------------------------------
  Total       3.67344     1.92849    -9.94679     0.00000     0.00000    -0.08650
  in kB       1.59737     0.83859    -4.32529     0.00000     0.00000    -0.03761
  external pressure =       -0.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.126E-11 0.897E+03   -.153E+03 0.321E-12 -.897E+03   -.173E+01 0.000E+00 0.604E+00   -.548E-02 -.160E-12 -.574E-02
   -.153E+03 0.397E-12 -.578E+02   0.152E+03 0.272E-12 0.540E+02   0.766E+00 0.000E+00 0.352E+01   -.605E-02 0.147E-12 -.503E-02
   0.721E+02 -.734E+02 0.150E+03   -.720E+02 0.730E+02 -.153E+03   -.114E+00 0.445E+00 0.298E+01   -.698E-02 0.398E-02 -.154E-02
   0.721E+02 0.734E+02 0.150E+03   -.720E+02 -.730E+02 -.153E+03   -.114E+00 -.445E+00 0.298E+01   -.698E-02 -.398E-02 -.154E-02
   -.124E+03 -.300E-11 0.196E+02   0.125E+03 -.115E-11 -.216E+02   -.478E+00 0.000E+00 0.182E+01   0.645E-02 -.101E-11 -.496E-03
   0.142E+03 -.198E-12 0.963E+03   -.140E+03 -.376E-11 -.965E+03   -.229E+01 0.000E+00 0.180E+01   0.121E-01 0.425E-12 -.150E-01
   -.614E+02 -.985E+02 0.824E+03   0.623E+02 0.985E+02 -.827E+03   -.783E+00 0.132E+00 0.265E+01   0.672E-02 -.444E-02 -.534E-02
   -.614E+02 0.985E+02 0.824E+03   0.623E+02 -.985E+02 -.827E+03   -.783E+00 -.132E+00 0.265E+01   0.672E-02 0.444E-02 -.534E-02
   0.331E+01 0.387E+01 0.837E+02   -.368E+01 -.375E+01 -.855E+02   0.352E+00 0.446E-02 0.151E+01   0.112E-02 0.120E-02 -.213E-03
   0.331E+01 -.387E+01 0.837E+02   -.368E+01 0.375E+01 -.855E+02   0.352E+00 -.446E-02 0.151E+01   0.112E-02 -.120E-02 -.213E-03
   0.114E+02 0.164E+02 -.219E+03   -.116E+02 -.153E+02 0.218E+03   0.139E+00 -.102E+01 0.982E+00   0.849E-03 0.269E-02 0.923E-03
   0.114E+02 -.164E+02 -.219E+03   -.116E+02 0.153E+02 0.218E+03   0.139E+00 0.102E+01 0.982E+00   0.849E-03 -.269E-02 0.923E-03
   0.162E+02 -.113E-11 -.219E+03   -.157E+02 -.472E-13 0.219E+03   -.432E+00 0.000E+00 0.289E+00   -.157E-02 -.486E-13 0.590E-02
   0.286E+02 -.372E-13 -.282E+03   -.290E+02 0.400E-13 0.280E+03   0.555E+00 0.000E+00 0.182E+01   0.517E-03 -.537E-13 0.732E-03
   -.176E+01 -.142E+02 -.172E+03   0.207E+01 0.139E+02 0.173E+03   -.334E+00 0.290E+00 -.100E+01   -.691E-03 0.326E-02 0.237E-02
   -.176E+01 0.142E+02 -.172E+03   0.207E+01 -.139E+02 0.173E+03   -.334E+00 -.290E+00 -.100E+01   -.691E-03 -.326E-02 0.237E-02
   0.150E+02 0.300E+02 -.341E+03   -.122E+02 -.305E+02 0.333E+03   -.276E+01 0.114E+00 0.728E+01   -.184E-02 0.674E-02 0.538E-02
   0.150E+02 -.300E+02 -.341E+03   -.122E+02 0.305E+02 0.333E+03   -.276E+01 -.114E+00 0.728E+01   -.184E-02 -.674E-02 0.538E-02
   0.249E+02 -.125E+02 -.379E+03   -.222E+02 0.140E+02 0.376E+03   -.274E+01 -.168E+01 0.317E+01   0.567E-03 0.533E-02 -.148E-02
   0.249E+02 0.125E+02 -.379E+03   -.222E+02 -.140E+02 0.376E+03   -.274E+01 0.168E+01 0.317E+01   0.567E-03 -.533E-02 -.148E-02
   0.646E+01 0.291E+01 0.729E+03   -.675E+01 -.256E+01 -.733E+03   0.195E+00 -.869E+00 0.498E+01   0.442E-02 -.188E-02 -.993E-02
   0.646E+01 -.291E+01 0.729E+03   -.675E+01 0.256E+01 -.733E+03   0.195E+00 0.869E+00 0.498E+01   0.442E-02 0.188E-02 -.993E-02
   -.265E+01 0.404E+02 0.684E+03   0.226E+01 -.397E+02 -.687E+03   0.323E+00 -.608E+00 0.250E+01   -.137E-01 -.107E-01 -.210E-01
   -.265E+01 -.404E+02 0.684E+03   0.226E+01 0.397E+02 -.687E+03   0.323E+00 0.608E+00 0.250E+01   -.137E-01 0.107E-01 -.210E-01
   0.994E+02 0.697E-13 0.241E+02   -.992E+02 -.223E-12 -.244E+02   -.183E+00 0.000E+00 0.338E+00   0.562E-02 0.399E-12 -.560E-02
   -.516E+02 -.236E-11 -.714E+03   0.521E+02 0.104E-12 0.714E+03   -.533E+00 0.000E+00 -.292E+00   -.193E-02 0.667E-14 -.207E-02
   -.484E+02 -.950E+02 -.183E+03   0.487E+02 0.949E+02 0.182E+03   -.210E+00 0.155E+00 0.983E+00   0.212E-02 0.289E-02 -.137E-02
   -.484E+02 0.950E+02 -.183E+03   0.487E+02 -.949E+02 0.182E+03   -.210E+00 -.155E+00 0.983E+00   0.212E-02 -.289E-02 -.137E-02
   0.503E+02 -.981E-12 0.227E+03   -.486E+02 -.883E-12 -.231E+03   -.210E+01 0.000E+00 0.447E+01   -.396E-02 -.588E-12 -.285E-02
   0.143E+02 0.203E-11 0.639E+03   -.148E+02 -.195E-11 -.640E+03   0.582E+00 0.000E+00 0.848E+00   0.524E-02 -.421E-12 -.419E-02
   -.377E+01 -.735E+02 0.340E+03   0.325E+01 0.736E+02 -.341E+03   0.523E+00 0.168E-01 0.107E+01   -.713E-02 -.184E-02 -.270E-02
   -.377E+01 0.735E+02 0.340E+03   0.325E+01 -.736E+02 -.341E+03   0.523E+00 -.168E-01 0.107E+01   -.713E-02 0.184E-02 -.270E-02
   -.205E+02 -.201E+03 -.803E+03   0.208E+02 0.228E+03 0.835E+03   -.449E+00 -.265E+02 -.324E+02   -.122E-02 0.558E-02 0.654E-02
   -.205E+02 0.201E+03 -.803E+03   0.208E+02 -.228E+03 0.835E+03   -.449E+00 0.265E+02 -.324E+02   -.122E-02 -.558E-02 0.654E-02
   -.384E+02 0.269E+03 -.608E+03   0.395E+02 -.303E+03 0.627E+03   -.118E+01 0.336E+02 -.187E+02   -.237E-02 0.857E-02 0.424E-02
   -.384E+02 -.269E+03 -.608E+03   0.395E+02 0.303E+03 0.627E+03   -.118E+01 -.336E+02 -.187E+02   -.237E-02 -.857E-02 0.424E-02
   0.258E+03 -.614E+01 -.278E+03   -.297E+03 0.127E+02 0.265E+03   0.391E+02 -.658E+01 0.127E+02   -.459E-02 0.512E-02 0.382E-02
   0.258E+03 0.614E+01 -.278E+03   -.297E+03 -.127E+02 0.265E+03   0.391E+02 0.658E+01 0.127E+02   -.459E-02 -.512E-02 0.382E-02
   -.518E+02 -.168E+03 -.625E+03   0.648E+02 0.192E+03 0.643E+03   -.131E+02 -.242E+02 -.177E+02   -.420E-02 0.356E-02 0.111E-01
   -.518E+02 0.168E+03 -.625E+03   0.648E+02 -.192E+03 0.643E+03   -.131E+02 0.242E+02 -.177E+02   -.420E-02 -.356E-02 0.111E-01
   -.442E+02 0.192E+03 -.573E+03   0.557E+02 -.226E+03 0.583E+03   -.115E+02 0.342E+02 -.103E+02   0.104E-02 0.113E-02 -.492E-02
   -.442E+02 -.192E+03 -.573E+03   0.557E+02 0.226E+03 0.583E+03   -.115E+02 -.342E+02 -.103E+02   0.104E-02 -.113E-02 -.492E-02
   0.262E+03 0.101E+02 -.287E+03   -.302E+03 -.130E+02 0.271E+03   0.398E+02 0.277E+01 0.168E+02   0.269E-02 0.290E-02 -.242E-02
   0.262E+03 -.101E+02 -.287E+03   -.302E+03 0.130E+02 0.271E+03   0.398E+02 -.277E+01 0.168E+02   0.269E-02 -.290E-02 -.242E-02
   -.125E+03 -.138E+02 0.930E+02   0.149E+03 0.172E+02 -.141E+03   -.246E+02 -.363E+01 0.483E+02   0.838E-03 0.476E-02 0.134E-02
   -.125E+03 0.138E+02 0.930E+02   0.149E+03 -.172E+02 -.141E+03   -.246E+02 0.363E+01 0.483E+02   0.838E-03 -.476E-02 0.134E-02
   -.153E+03 -.388E+02 0.339E+02   0.181E+03 0.456E+02 -.764E+02   -.278E+02 -.670E+01 0.427E+02   -.145E-02 0.512E-02 0.172E-02
   -.153E+03 0.388E+02 0.339E+02   0.181E+03 -.456E+02 -.764E+02   -.278E+02 0.670E+01 0.427E+02   -.145E-02 -.512E-02 0.172E-02
   0.105E+03 -.818E-12 -.535E+03   -.812E+02 0.170E-12 0.551E+03   -.241E+02 0.000E+00 -.161E+02   0.469E-02 0.974E-13 -.127E-02
   0.154E+02 0.856E+02 0.176E+01   -.164E+02 -.462E+02 -.100E+01   0.112E+01 -.394E+02 -.778E+00   0.816E-03 0.138E-02 -.539E-02
   0.154E+02 -.856E+02 0.176E+01   -.164E+02 0.462E+02 -.100E+01   0.112E+01 0.394E+02 -.778E+00   0.816E-03 -.138E-02 -.539E-02
   -.981E+02 -.483E+02 -.778E+03   0.114E+03 0.357E+02 0.809E+03   -.154E+02 0.125E+02 -.312E+02   0.714E-03 0.119E-01 0.614E-02
   -.981E+02 0.483E+02 -.778E+03   0.114E+03 -.357E+02 0.809E+03   -.154E+02 -.125E+02 -.312E+02   0.714E-03 -.119E-01 0.614E-02
   -.115E+03 -.519E+01 -.676E+03   0.118E+03 0.366E+02 0.688E+03   -.282E+01 -.315E+02 -.114E+02   -.609E-02 0.869E-02 0.357E-02
   -.115E+03 0.519E+01 -.676E+03   0.118E+03 -.366E+02 0.688E+03   -.282E+01 0.315E+02 -.114E+02   -.609E-02 -.869E-02 0.357E-02
   -.440E+01 0.448E+02 0.121E+03   -.103E+02 -.325E+02 -.154E+03   0.147E+02 -.124E+02 0.335E+02   0.767E-02 0.408E-02 -.581E-02
   -.440E+01 -.448E+02 0.121E+03   -.103E+02 0.325E+02 -.154E+03   0.147E+02 0.124E+02 0.335E+02   0.767E-02 -.408E-02 -.581E-02
   -.264E+01 0.118E-11 0.546E+03   -.142E+02 -.143E-10 -.588E+03   0.167E+02 0.000E+00 0.419E+02   0.196E-02 0.496E-13 -.334E-02
   0.610E+01 -.264E+03 0.881E+03   -.870E+01 0.306E+03 -.901E+03   0.255E+01 -.429E+02 0.200E+02   -.985E-02 -.335E-02 -.141E-01
   0.610E+01 0.264E+03 0.881E+03   -.870E+01 -.306E+03 -.901E+03   0.255E+01 0.429E+02 0.200E+02   -.985E-02 0.335E-02 -.141E-01
   -.120E+02 0.316E+03 0.690E+03   0.115E+02 -.359E+03 -.687E+03   0.506E+00 0.438E+02 -.356E+01   0.424E-02 -.100E-02 -.703E-02
   -.120E+02 -.316E+03 0.690E+03   0.115E+02 0.359E+03 -.687E+03   0.506E+00 -.438E+02 -.356E+01   0.424E-02 0.100E-02 -.703E-02
   -.227E+03 -.766E+02 0.980E+03   0.265E+03 0.875E+02 -.101E+04   -.381E+02 -.108E+02 0.296E+02   0.368E-02 -.181E-02 -.809E-02
   -.227E+03 0.766E+02 0.980E+03   0.265E+03 -.875E+02 -.101E+04   -.381E+02 0.108E+02 0.296E+02   0.368E-02 0.181E-02 -.809E-02
   0.249E+03 -.568E+02 0.935E+03   -.291E+03 0.673E+02 -.961E+03   0.419E+02 -.104E+02 0.257E+02   0.281E-02 -.260E-02 -.601E-02
   0.249E+03 0.568E+02 0.935E+03   -.291E+03 -.673E+02 -.961E+03   0.419E+02 0.104E+02 0.257E+02   0.281E-02 0.260E-02 -.601E-02
   0.387E+02 0.190E+03 0.994E+03   -.476E+02 -.219E+03 -.103E+04   0.885E+01 0.294E+02 0.361E+02   -.958E-02 -.857E-02 -.118E-01
   0.387E+02 -.190E+03 0.994E+03   -.476E+02 0.219E+03 -.103E+04   0.885E+01 -.294E+02 0.361E+02   -.958E-02 0.857E-02 -.118E-01
   -.230E+03 0.118E+03 0.632E+03   0.270E+03 -.124E+03 -.630E+03   -.407E+02 0.556E+01 -.191E+01   -.511E-02 -.146E-01 -.826E-02
   -.230E+03 -.118E+03 0.632E+03   0.270E+03 0.124E+03 -.630E+03   -.407E+02 -.556E+01 -.191E+01   -.511E-02 0.146E-01 -.826E-02
   -.334E+01 -.194E+03 0.272E+03   0.537E+01 0.218E+03 -.244E+03   -.201E+01 -.240E+02 -.286E+02   0.452E-02 -.397E-02 -.537E-02
   -.334E+01 0.194E+03 0.272E+03   0.537E+01 -.218E+03 -.244E+03   -.201E+01 0.240E+02 -.286E+02   0.452E-02 0.397E-02 -.537E-02
   0.159E+03 0.110E+03 0.296E+03   -.184E+03 -.117E+03 -.265E+03   0.243E+02 0.633E+01 -.307E+02   -.619E-02 -.512E-02 -.571E-02
   0.159E+03 -.110E+03 0.296E+03   -.184E+03 0.117E+03 -.265E+03   0.243E+02 -.633E+01 -.307E+02   -.619E-02 0.512E-02 -.571E-02
   0.132E+02 0.125E-11 -.849E+03   -.424E+02 0.693E-13 0.827E+03   0.293E+02 0.000E+00 0.222E+02   -.169E-02 -.351E-12 0.768E-02
   0.432E+02 -.103E-11 -.813E+03   -.152E+02 -.682E-13 0.826E+03   -.281E+02 0.000E+00 -.127E+02   -.388E-02 0.194E-12 0.161E-01
   -.478E+02 0.708E-12 -.838E+03   0.241E+02 -.858E-13 0.811E+03   0.231E+02 0.000E+00 0.280E+02   -.408E-02 0.441E-14 0.175E-01
   -.360E+02 0.658E+02 0.321E+03   0.129E+02 -.387E+02 -.321E+03   0.231E+02 -.272E+02 0.933E-01   0.780E-02 -.634E-02 -.787E-03
   -.360E+02 -.658E+02 0.321E+03   0.129E+02 0.387E+02 -.321E+03   0.231E+02 0.272E+02 0.933E-01   0.780E-02 0.634E-02 -.787E-03
   0.195E+02 0.228E+02 -.801E+03   -.171E+01 -.366E+02 0.776E+03   -.178E+02 0.137E+02 0.255E+02   0.148E-02 0.184E-01 0.120E-01
   0.195E+02 -.228E+02 -.801E+03   -.171E+01 0.366E+02 0.776E+03   -.178E+02 -.137E+02 0.255E+02   0.148E-02 -.184E-01 0.120E-01
   0.192E+02 -.274E+02 -.827E+03   -.593E+01 0.581E+02 0.820E+03   -.133E+02 -.309E+02 0.678E+01   0.297E-02 0.814E-02 0.419E-02
   0.192E+02 0.274E+02 -.827E+03   -.593E+01 -.581E+02 0.820E+03   -.133E+02 0.309E+02 0.678E+01   0.297E-02 -.814E-02 0.419E-02
   -.262E+01 0.693E+02 0.295E+03   -.212E+01 -.483E+02 -.268E+03   0.460E+01 -.212E+02 -.272E+02   0.113E-02 -.530E-02 -.168E-02
   -.262E+01 -.693E+02 0.295E+03   -.212E+01 0.483E+02 -.268E+03   0.460E+01 0.212E+02 -.272E+02   0.113E-02 0.530E-02 -.168E-02
   0.512E+02 -.552E-12 -.306E+03   -.223E+02 -.345E-12 0.280E+03   -.288E+02 0.000E+00 0.258E+02   -.214E-04 -.136E-14 0.130E-01
   0.236E+02 -.310E-13 0.953E+01   -.232E+02 0.339E-13 -.161E+02   -.414E+00 0.000E+00 0.672E+01   0.842E-03 0.304E-13 -.150E-02
   0.801E+02 -.207E-12 -.106E+03   -.876E+02 0.247E-13 0.108E+03   0.747E+01 0.000E+00 -.226E+01   -.328E-03 0.226E-13 0.187E-03
   0.442E+02 0.492E+02 0.358E+02   -.495E+02 -.524E+02 -.386E+02   0.528E+01 0.311E+01 0.275E+01   -.594E-03 0.357E-03 -.429E-03
   0.442E+02 -.492E+02 0.358E+02   -.495E+02 0.524E+02 -.386E+02   0.528E+01 -.311E+01 0.275E+01   -.594E-03 -.357E-03 -.429E-03
   -.383E+02 0.788E+02 -.471E+02   0.433E+02 -.845E+02 0.507E+02   -.503E+01 0.559E+01 -.366E+01   0.315E-03 0.390E-03 -.427E-03
   -.383E+02 -.788E+02 -.471E+02   0.433E+02 0.845E+02 0.507E+02   -.503E+01 -.559E+01 -.366E+01   0.315E-03 -.390E-03 -.427E-03
   -.467E+02 -.290E+02 -.509E+02   0.503E+02 0.301E+02 0.462E+02   -.359E+01 -.107E+01 0.467E+01   0.461E-03 0.116E-02 0.781E-03
   -.467E+02 0.290E+02 -.509E+02   0.503E+02 -.301E+02 0.462E+02   -.359E+01 0.107E+01 0.467E+01   0.461E-03 -.116E-02 0.781E-03
   0.280E+02 -.442E+02 -.105E+03   -.345E+02 0.483E+02 0.103E+03   0.644E+01 -.402E+01 0.171E+01   0.416E-06 0.149E-02 0.163E-02
   0.280E+02 0.442E+02 -.105E+03   -.345E+02 -.483E+02 0.103E+03   0.644E+01 0.402E+01 0.171E+01   0.416E-06 -.149E-02 0.163E-02
   -.700E+02 0.440E+02 -.844E+02   0.761E+02 -.486E+02 0.833E+02   -.610E+01 0.456E+01 0.117E+01   -.771E-03 0.105E-02 0.222E-03
   -.700E+02 -.440E+02 -.844E+02   0.761E+02 0.486E+02 0.833E+02   -.610E+01 -.456E+01 0.117E+01   -.771E-03 -.105E-02 0.222E-03
   0.279E+02 0.448E+02 -.113E+03   -.340E+02 -.492E+02 0.112E+03   0.629E+01 0.457E+01 0.263E+00   -.548E-03 0.111E-02 0.165E-03
   0.279E+02 -.448E+02 -.113E+03   -.340E+02 0.492E+02 0.112E+03   0.629E+01 -.457E+01 0.263E+00   -.548E-03 -.111E-02 0.165E-03
   -.470E+01 0.748E+02 0.436E+01   0.588E+01 -.820E+02 -.314E+01   -.121E+01 0.733E+01 -.122E+01   0.113E-02 0.335E-03 -.513E-03
   -.470E+01 -.748E+02 0.436E+01   0.588E+01 0.820E+02 -.314E+01   -.121E+01 -.733E+01 -.122E+01   0.113E-02 -.335E-03 -.513E-03
   -.272E+02 -.357E+02 -.547E+02   0.301E+02 0.398E+02 0.612E+02   -.294E+01 -.423E+01 -.652E+01   0.100E-02 0.608E-03 -.467E-03
   -.272E+02 0.357E+02 -.547E+02   0.301E+02 -.398E+02 0.612E+02   -.294E+01 0.423E+01 -.652E+01   0.100E-02 -.608E-03 -.467E-03
   0.380E+02 0.304E-12 -.469E+01   -.421E+02 -.135E-11 0.116E+02   0.410E+01 0.000E+00 -.692E+01   0.757E-03 0.274E-13 -.506E-03
   -.748E+02 0.453E-12 0.620E+02   0.826E+02 -.104E-11 -.601E+02   -.788E+01 0.000E+00 -.193E+01   -.880E-03 0.635E-14 -.440E-03
   -.341E+01 0.559E-12 -.224E+03   0.355E+01 0.117E-13 0.233E+03   -.169E+00 0.000E+00 -.837E+01   -.478E-03 -.365E-13 0.213E-02
   -.751E+02 0.319E-12 -.112E+03   0.822E+02 0.142E-13 0.109E+03   -.710E+01 0.000E+00 0.261E+01   -.349E-03 -.410E-13 0.555E-03
   0.187E+02 -.708E-14 -.156E+03   -.186E+02 -.387E-13 0.164E+03   -.207E+00 0.000E+00 -.819E+01   0.334E-03 0.155E-13 0.300E-02
   0.142E+02 -.231E-12 -.217E+03   -.162E+02 -.755E-14 0.225E+03   0.232E+01 0.000E+00 -.779E+01   -.101E-02 0.546E-14 0.192E-02
   0.989E+02 -.708E-14 -.121E+03   -.107E+03 -.191E-13 0.121E+03   0.829E+01 0.000E+00 0.874E+00   0.867E-03 0.317E-13 0.277E-02
   -.969E+02 0.223E-12 -.134E+03   0.106E+03 -.163E-13 0.133E+03   -.865E+01 0.000E+00 0.788E+00   -.966E-03 -.446E-14 0.280E-02
   -.747E+02 0.222E+02 0.219E+01   0.824E+02 -.230E+02 0.150E+01   -.753E+01 0.788E+00 -.382E+01   0.916E-03 -.556E-03 -.426E-03
   -.747E+02 -.222E+02 0.219E+01   0.824E+02 0.230E+02 0.150E+01   -.753E+01 -.788E+00 -.382E+01   0.916E-03 0.556E-03 -.426E-03
   0.177E+01 0.722E+02 0.116E+03   -.303E+01 -.787E+02 -.121E+03   0.122E+01 0.643E+01 0.439E+01   0.124E-02 -.511E-03 -.335E-03
   0.177E+01 -.722E+02 0.116E+03   -.303E+01 0.787E+02 -.121E+03   0.122E+01 -.643E+01 0.439E+01   0.124E-02 0.511E-03 -.335E-03
   0.537E+02 0.298E+02 -.200E+03   -.587E+02 -.330E+02 0.206E+03   0.507E+01 0.339E+01 -.573E+01   0.481E-03 0.300E-02 0.193E-02
   0.537E+02 -.298E+02 -.200E+03   -.587E+02 0.330E+02 0.206E+03   0.507E+01 -.339E+01 -.573E+01   0.481E-03 -.300E-02 0.193E-02
   -.354E+01 -.498E+02 -.154E+03   0.504E+01 0.565E+02 0.155E+03   -.158E+01 -.686E+01 -.140E+01   0.388E-05 0.203E-02 0.262E-02
   -.354E+01 0.498E+02 -.154E+03   0.504E+01 -.565E+02 0.155E+03   -.158E+01 0.686E+01 -.140E+01   0.388E-05 -.203E-02 0.262E-02
   0.757E+02 0.257E+02 -.164E+03   -.830E+02 -.282E+02 0.166E+03   0.729E+01 0.253E+01 -.264E+01   -.902E-03 0.120E-02 0.165E-02
   0.757E+02 -.257E+02 -.164E+03   -.830E+02 0.282E+02 0.166E+03   0.729E+01 -.253E+01 -.264E+01   -.902E-03 -.120E-02 0.165E-02
   -.400E+02 0.591E+02 -.154E+03   0.442E+02 -.644E+02 0.155E+03   -.417E+01 0.542E+01 -.116E+01   0.139E-02 -.225E-03 0.109E-02
   -.400E+02 -.591E+02 -.154E+03   0.442E+02 0.644E+02 0.155E+03   -.417E+01 -.542E+01 -.116E+01   0.139E-02 0.225E-03 0.109E-02
   -.326E+02 0.824E+02 0.813E+02   0.364E+02 -.891E+02 -.827E+02   -.391E+01 0.677E+01 0.147E+01   0.313E-05 -.465E-03 -.239E-03
   -.326E+02 -.824E+02 0.813E+02   0.364E+02 0.891E+02 -.827E+02   -.391E+01 -.677E+01 0.147E+01   0.313E-05 0.465E-03 -.239E-03
   0.180E+02 0.118E+02 0.111E+03   -.211E+02 -.114E+02 -.115E+03   0.336E+01 -.480E+00 0.447E+01   -.415E-03 -.790E-03 -.647E-04
   0.180E+02 -.118E+02 0.111E+03   -.211E+02 0.114E+02 -.115E+03   0.336E+01 0.480E+00 0.447E+01   -.415E-03 0.790E-03 -.647E-04
   0.176E+02 0.255E-12 -.242E+02   -.190E+02 -.903E-13 0.273E+02   0.174E+01 0.000E+00 -.362E+01   -.541E-03 -.555E-13 0.503E-03
   0.753E+02 0.159E-13 -.242E+02   -.828E+02 -.724E-13 0.218E+02   0.753E+01 0.000E+00 0.250E+01   -.221E-03 -.923E-14 0.100E-02
 -----------------------------------------------------------------------------------------------
   0.404E+02 0.658E-10 -.290E+03   0.739E-12 0.717E-13 -.356E-11   -.404E+02 0.000E+00 0.290E+03   -.322E-01 -.980E-14 -.930E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.32349      8.02780      1.09150        -0.055100      0.000000      0.097198
      4.96306      8.02780      5.62800        -0.057935      0.000000     -0.090602
      5.33150     12.94273      4.22178         0.059232      0.055481     -0.037362
      5.33150      3.11287      4.22178         0.059232     -0.055481     -0.037362
      0.59358      0.00000      5.36801         0.018282      0.000000     -0.166241
      3.12604      0.00000      0.79911        -0.119588      0.000000     -0.027407
      2.68037      5.36292      1.59776         0.010785      0.035224     -0.022417
      2.68037     10.69268      1.59776         0.010785     -0.035224     -0.022417
      9.18809     11.76537      3.09038        -0.000824      0.177825     -0.208458
      9.18809      4.29023      3.09038        -0.000824     -0.177825     -0.208458
      1.06784     11.76259      8.64896        -0.038288     -0.049644      0.057537
      1.06784      4.29301      8.64896        -0.038288      0.049644      0.057537
      8.03633      0.00000      8.99641        -0.029207      0.000000      0.045651
      3.13311      8.02780      9.21380         0.032287      0.000000      0.081087
      5.84953     12.32254      8.26080         0.016392     -0.014104      0.005740
      5.84953      3.73306      8.26080         0.016392      0.014104      0.005740
      8.46104     13.38856      7.19521         0.042145     -0.265364     -0.316908
      8.46104      2.66704      7.19521         0.042145      0.265364     -0.316908
      3.62998     10.82120      7.54475        -0.052371     -0.170792      0.062595
      3.62998      5.23440      7.54475        -0.052371      0.170792      0.062595
      9.17646      5.30003      0.57170        -0.110053     -0.524082      0.326419
      9.17646     10.75557      0.57170        -0.110053      0.524082      0.326419
      4.80280      2.94530      0.79588        -0.067489      0.074618     -0.343169
      4.80280     13.11030      0.79588        -0.067489     -0.074618     -0.343169
      1.82526      8.02780      5.21345        -0.032304      0.000000      0.087011
      8.08926      8.02780      9.10922        -0.029822      0.000000      0.089311
      2.90560     14.08414      6.37900         0.059796      0.027725     -0.015731
      2.90560      1.97146      6.37900         0.059796     -0.027725     -0.015731
      6.72570      0.00000      4.51690        -0.316845      0.000000      0.676631
      0.24002      0.00000      2.38023         0.046374      0.000000     -0.036496
      5.62094      6.12948      3.40555        -0.008340      0.034155      0.007397
      5.62094      9.92612      3.40555        -0.008340     -0.034155      0.007397
      3.94878     11.82087      8.63895        -0.080586      0.035084      0.005460
      3.94878      4.23473      8.63895        -0.080586     -0.035084      0.005460
      8.85209     12.15712      7.99571        -0.060670      0.108324     -0.223715
      8.85209      3.89848      7.99571        -0.060670     -0.108324     -0.223715
      6.96649     13.37225      7.07968         0.139798     -0.008222      0.032242
      6.96649      2.68335      7.07968         0.139798      0.008222      0.032242
      8.82653     14.56857      8.09862        -0.098642      0.045551      0.057934
      8.82653      1.48703      8.09862        -0.098642     -0.045551      0.057934
      3.95412      9.45832      8.10643         0.021710      0.091156     -0.107992
      3.95412      6.59728      8.10643         0.021710     -0.091156     -0.107992
      2.16283     10.89988      7.28148         0.191146     -0.082001     -0.061796
      2.16283      5.15572      7.28148         0.191146      0.082001     -0.061796
      9.14073     13.52574      5.93438        -0.149158     -0.201849      0.388920
      9.14073      2.52986      5.93438        -0.149158      0.201849      0.388920
      4.48624     11.05949      6.38846        -0.041146      0.120942      0.141578
      4.48624      4.99611      6.38846        -0.041146     -0.120942      0.141578
      1.42924      8.02780      8.16459        -0.150349      0.000000     -0.153763
      8.01052     11.00890      4.71893         0.068076      0.035781     -0.005387
      8.01052      5.04670      4.71893         0.068076     -0.035781     -0.005387
      1.63548     13.65210      8.97360         0.200364      0.018482     -0.055788
      1.63548      2.40350      8.97360         0.200364     -0.018482     -0.055788
      6.38664     10.51062      8.94001         0.005989     -0.011871     -0.097960
      6.38664      5.54498      8.94001         0.005989      0.011871     -0.097960
      1.20207     10.86990      4.35229         0.032629     -0.005802      0.051316
      1.20207      5.18570      4.35229         0.032629      0.005802      0.051316
      3.21897      8.02780      2.23767        -0.056386      0.000000      0.088231
      4.62312      4.31972      0.26693        -0.026140     -0.194942      0.137456
      4.62312     11.73588      0.26693        -0.026140      0.194942      0.137456
      9.18709      3.83784      0.98166         0.005566      0.476504     -0.158495
      9.18709     12.21776      0.98166         0.005566     -0.476504     -0.158495
      0.76336      5.62174     -0.21719         0.303476      0.092596     -0.051355
      0.76336     10.43386     -0.21719         0.303476     -0.092596     -0.051355
      7.94969      5.69046     -0.11463        -0.236445      0.110586     -0.000380
      7.94969     10.36514     -0.11463        -0.236445     -0.110586     -0.000380
      4.45091      1.95484     -0.24830         0.024244      0.140008      0.236629
      4.45091     14.10076     -0.24830         0.024244     -0.140008      0.236629
      6.23057      2.76707      1.18512         0.048222     -0.119529      0.114258
      6.23057     13.28853      1.18512         0.048222      0.119529      0.114258
      9.24976      6.00068      1.96574         0.052146     -0.022309      0.003939
      9.24976     10.05492      1.96574         0.052146      0.022309      0.003939
      3.92610      2.73003      2.02361         0.000036     -0.008860     -0.029775
      3.92610     13.32557      2.02361         0.000036      0.008860     -0.029775
      5.04670      8.02780     10.27618         0.023464      0.000000      0.006669
      6.45304      0.00000     10.07294        -0.041463      0.000000      0.051692
     -0.21163      0.00000     10.55581        -0.646047      0.000000      0.624212
      1.08583      2.86311      3.11812         0.051490     -0.091002      0.159310
      1.08583     13.19249      3.11812         0.051490      0.091002      0.159310
      6.03864     13.37113     10.00262        -0.056724     -0.089691      0.024712
      6.03864      2.68447     10.00262        -0.056724      0.089691      0.024712
      0.92443     10.63963     10.33116        -0.075579     -0.203123      0.021510
      0.92443      5.41597     10.33116        -0.075579      0.203123      0.021510
      7.83378      2.71234      3.11466        -0.090549     -0.140096     -0.307479
      7.83378     13.34326      3.11466        -0.090549      0.140096     -0.307479
      5.24599      0.00000      7.09757         0.083068      0.000000      0.129869
      1.47565      8.02780      7.14834         0.029658      0.000000      0.190978
      0.48109      8.02780      8.43745         0.018848      0.000000      0.020356
      7.22050     10.51788      4.31088        -0.067953     -0.045403     -0.067735
      7.22050      5.53772      4.31088        -0.067953      0.045403     -0.067735
      8.57838     10.34146      5.13765         0.026657     -0.105781     -0.048417
      8.57838      5.71414      5.13765         0.026657      0.105781     -0.048417
      2.23090     13.83625      8.14055         0.019410      0.070901      0.032285
      2.23090      2.21935      8.14055         0.019410     -0.070901      0.032285
      0.81815     14.15810      8.74325        -0.135808      0.128286      0.015004
      0.81815      1.89750      8.74325        -0.135808     -0.128286      0.015004
      7.16168      9.91082      8.78354        -0.045125      0.064560      0.089828
      7.16168      6.14478      8.78354        -0.045125     -0.064560      0.089828
      5.59306      9.91614      8.89629         0.126953      0.135486     -0.003781
      5.59306      6.13946      8.89629         0.126953     -0.135486     -0.003781
      1.36876      9.90633      4.53976        -0.046284      0.163641     -0.017458
      1.36876      6.14927      4.53976        -0.046284     -0.163641     -0.017458
      1.55098     11.35047      5.12675        -0.008151     -0.057105     -0.060383
      1.55098      4.70513      5.12675        -0.008151      0.057105     -0.060383
      2.74443      8.02780      3.09496         0.012859      0.000000     -0.060979
      4.16544      8.02780      2.49743        -0.077667      0.000000     -0.004678
      5.08902      8.02780     11.24866        -0.049541      0.000000      0.023006
      5.98711      8.02780      9.94650         0.005050      0.000000      0.102274
      5.25281      0.00000      8.06852        -0.020808      0.000000     -0.192640
     -0.46780      0.00000     11.50660         0.260017      0.000000     -0.598274
      5.49393      0.00000      9.95231        -0.106669      0.000000      0.018210
      0.75267      0.00000     10.49041         0.313490      0.000000      0.030071
      1.94478      2.75980      3.55691         0.115069      0.074309     -0.122722
      1.94478     13.29580      3.55691         0.115069     -0.074309     -0.122722
      0.95004      2.04534      2.58020        -0.069977     -0.063032     -0.011682
      0.95004     14.01026      2.58020        -0.069977      0.063032     -0.011682
      5.44619     12.99726     10.67970         0.104153      0.192418      0.060588
      5.44619      3.05834     10.67970         0.104153     -0.192418      0.060588
      6.23835     14.33517     10.21085        -0.038555     -0.118444     -0.097899
      6.23835      1.72043     10.21085        -0.038555      0.118444     -0.097899
      0.04876     10.32685     10.64415         0.008593      0.045075     -0.101937
      0.04876      5.72875     10.64415         0.008593     -0.045075     -0.101937
      1.52383      9.83855     10.48992         0.021492      0.118887     -0.077037
      1.52383      6.21705     10.48992         0.021492     -0.118887     -0.077037
      8.31810      1.87521      2.92557        -0.120473      0.168416      0.082842
      8.31810     14.18039      2.92557        -0.120473     -0.168416      0.082842
      7.19454      2.78705      2.28583         0.253023     -0.044041      0.224776
      7.19454     13.26855      2.28583         0.253023      0.044041      0.224776
      6.13197      0.00000      5.73334         0.318302      0.000000     -0.490653
      4.29824      0.00000      6.81296         0.061514      0.000000      0.085155
 -----------------------------------------------------------------------------------
    total drift:                               -0.008177      0.000000      0.023712


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.8318486708 eV

  energy  without entropy=     -665.7624118648  energy(sigma->0) =     -665.79713027
 
 d Force = 0.4056176E-01[-0.517E-02, 0.863E-01]  d Energy = 0.3901891E-01 0.154E-02
 d Force = 0.1842290E+03[ 0.185E+03, 0.184E+03]  d Ewald  = 0.1842299E+03-0.888E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3293200E-01  (-0.1141376E+01)
 number of electron     559.9999945 magnetization 
 augmentation part       34.5577719 magnetization 

  free energy =  -0.657483241286E+03  energy without entropy=  -0.657413731469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2544403E-01  (-0.2730125E-01)
 number of electron     559.9999945 magnetization 
 augmentation part       34.5887124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5807
  0.5807

  free energy =  -0.657508685319E+03  energy without entropy=  -0.657445029841E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.6656080E-01  (-0.7995265E-01)
 number of electron     559.9999945 magnetization 
 augmentation part       34.4232724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4620
  0.8492  0.0748

  free energy =  -0.657575246120E+03  energy without entropy=  -0.657516961500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.7299158E-01  (-0.4729899E-01)
 number of electron     559.9999945 magnetization 
 augmentation part       34.5574515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  0.9511  0.9511  0.0735

  free energy =  -0.657502254545E+03  energy without entropy=  -0.657432335826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1138729E-01  (-0.5412426E-02)
 number of electron     559.9999946 magnetization 
 augmentation part       34.6196709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6887
  1.4223  1.1421  0.0734  0.1169

  free energy =  -0.657513641831E+03  energy without entropy=  -0.657457161796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.8998678E-02  (-0.3334167E-02)
 number of electron     559.9999945 magnetization 
 augmentation part       34.5556619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.0167  1.0337  0.7393  0.0735  0.1085

  free energy =  -0.657504643153E+03  energy without entropy=  -0.657434364989E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1836995E-03  (-0.1145082E-03)
 number of electron     559.9999945 magnetization 
 augmentation part       34.5556619 magnetization 

  free energy =  -0.657504826852E+03  energy without entropy=  -0.657436160394E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4038       2 -39.3430       3 -38.5651       4 -38.5651       5 -39.1362
       6 -37.5993       7 -37.3184       8 -37.3184       9 -42.0432      10 -42.0432
      11 -44.9183      12 -44.9183      13 -45.0943      14 -44.3860      15 -44.9946
      16 -44.9946      17-100.0921      18-100.0921      19-100.1341      20-100.1341
      21 -96.2067      22 -96.2067      23 -96.2137      24 -96.2137      25 -97.5650
      26 -98.5546      27 -97.1720      28 -97.1720      29 -98.3834      30 -96.2149
      31 -96.0955      32 -96.0955      33 -79.7430      34 -79.7430      35 -79.8409
      36 -79.8409      37 -79.8627      38 -79.8627      39 -80.0747      40 -80.0747
      41 -79.8503      42 -79.8503      43 -79.9508      44 -79.9508      45 -79.1345
      46 -79.1345      47 -79.4233      48 -79.4233      49 -79.6921      50 -78.5664
      51 -78.5664      52 -80.0779      53 -80.0779      54 -80.5470      55 -80.5470
      56 -78.8134      57 -78.8134      58 -77.5803      59 -75.9135      60 -75.9135
      61 -76.0342      62 -76.0342      63 -75.9040      64 -75.9040      65 -75.8839
      66 -75.8839      67 -75.8665      68 -75.8665      69 -76.1854      70 -76.1854
      71 -76.0553      72 -76.0553      73 -75.9850      74 -75.9850      75 -80.8315
      76 -79.8729      77 -82.0937      78 -78.4509      79 -78.4509      80 -81.2173
      81 -81.2173      82 -81.2647      83 -81.2647      84 -77.4565      85 -77.4565
      86 -79.6053      87 -42.4972      88 -43.2328      89 -41.3197      90 -41.3197
      91 -42.7399      92 -42.7399      93 -42.5112      94 -42.5112      95 -43.7483
      96 -43.7483      97 -43.8175      98 -43.8175      99 -43.9886     100 -43.9886
     101 -42.0998     102 -42.0998     103 -42.7582     104 -42.7582     105 -41.5815
     106 -41.3538     107 -44.6380     108 -44.1119     109 -44.0004     110 -45.7495
     111 -44.7286     112 -45.8530     113 -42.4387     114 -42.4387     115 -41.6886
     116 -41.6886     117 -45.1545     118 -45.1545     119 -44.2239     120 -44.2239
     121 -44.8738     122 -44.8738     123 -44.0265     124 -44.0265     125 -41.3653
     126 -41.3653     127 -39.9199     128 -39.9199     129 -41.4929     130 -42.8055
 
 
 
 E-fermi :  -2.1134     XC(G=0):  -4.2220     alpha+bet : -3.1975

 Fermi energy:        -2.1133751885

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0660      2.00000
      2     -31.8562      2.00000
      3     -31.2861      2.00000
      4     -31.2861      2.00000
      5     -30.3213      2.00000
      6     -30.1160      2.00000
      7     -30.0559      2.00000
      8     -30.0552      2.00000
      9     -28.5765      2.00000
     10     -28.5700      2.00000
     11     -28.4342      2.00000
     12     -28.4275      2.00000
     13     -26.6895      2.00000
     14     -25.8240      2.00000
     15     -25.7760      2.00000
     16     -25.7178      2.00000
     17     -25.7161      2.00000
     18     -25.4450      2.00000
     19     -25.1817      2.00000
     20     -25.1415      2.00000
     21     -24.7680      2.00000
     22     -24.7596      2.00000
     23     -24.6418      2.00000
     24     -24.6396      2.00000
     25     -24.6018      2.00000
     26     -24.5994      2.00000
     27     -24.5879      2.00000
     28     -24.5825      2.00000
     29     -24.3858      2.00000
     30     -24.3713      2.00000
     31     -24.3368      2.00000
     32     -24.2839      2.00000
     33     -24.2548      2.00000
     34     -24.2377      2.00000
     35     -24.2368      2.00000
     36     -24.2191      2.00000
     37     -24.1907      2.00000
     38     -24.1906      2.00000
     39     -24.1711      2.00000
     40     -24.1521      2.00000
     41     -23.8776      2.00000
     42     -23.5134      2.00000
     43     -23.5091      2.00000
     44     -23.1699      2.00000
     45     -23.1694      2.00000
     46     -23.0828      2.00000
     47     -23.0798      2.00000
     48     -22.3218      2.00000
     49     -22.0822      2.00000
     50     -22.0801      2.00000
     51     -20.6770      2.00000
     52     -20.6760      2.00000
     53     -20.5698      2.00000
     54     -20.5658      2.00000
     55     -20.4962      2.00000
     56     -20.4942      2.00000
     57     -20.3875      2.00000
     58     -20.3829      2.00000
     59     -20.3148      2.00000
     60     -20.3130      2.00000
     61     -20.0848      2.00000
     62     -20.0821      2.00000
     63     -18.4031      2.00000
     64     -18.1076      2.00000
     65     -17.2272      2.00000
     66     -16.8032      2.00000
     67     -16.7397      2.00000
     68     -15.9663      2.00000
     69     -15.8937      2.00000
     70     -15.8772      2.00000
     71     -15.6193      2.00000
     72     -15.3863      2.00000
     73     -15.3739      2.00000
     74     -15.3615      2.00000
     75     -15.3552      2.00000
     76     -15.2138      2.00000
     77     -14.8216      2.00000
     78     -14.8160      2.00000
     79     -14.7882      2.00000
     80     -14.7825      2.00000
     81     -14.7574      2.00000
     82     -14.7526      2.00000
     83     -14.6844      2.00000
     84     -14.5108      2.00000
     85     -14.3897      2.00000
     86     -14.3752      2.00000
     87     -14.2094      2.00000
     88     -13.9572      2.00000
     89     -13.8992      2.00000
     90     -13.7980      2.00000
     91     -13.7794      2.00000
     92     -13.7210      2.00000
     93     -13.6587      2.00000
     94     -13.6277      2.00000
     95     -13.6202      2.00000
     96     -13.6180      2.00000
     97     -13.5934      2.00000
     98     -13.5699      2.00000
     99     -13.5477      2.00000
    100     -13.5353      2.00000
    101     -13.5331      2.00000
    102     -13.3604      2.00000
    103     -13.3441      2.00000
    104     -13.3413      2.00000
    105     -13.0571      2.00000
    106     -12.9680      2.00000
    107     -12.5277      2.00000
    108     -12.3850      2.00000
    109     -12.3586      2.00000
    110     -12.3133      2.00000
    111     -12.2261      2.00000
    112     -12.1607      2.00000
    113     -12.0836      2.00000
    114     -11.9507      2.00000
    115     -11.9413      2.00000
    116     -11.8131      2.00000
    117     -11.7387      2.00000
    118     -11.7301      2.00000
    119     -11.6778      2.00000
    120     -11.4858      2.00000
    121     -11.3642      2.00000
    122     -11.2119      2.00000
    123     -11.1786      2.00000
    124     -11.1638      2.00000
    125     -11.0792      2.00000
    126     -11.0739      2.00000
    127     -11.0311      2.00000
    128     -11.0096      2.00000
    129     -10.9982      2.00000
    130     -10.9658      2.00000
    131     -10.9398      2.00000
    132     -10.9215      2.00000
    133     -10.7455      2.00000
    134     -10.7396      2.00000
    135     -10.6284      2.00000
    136     -10.6226      2.00000
    137     -10.3428      2.00000
    138     -10.2851      2.00000
    139     -10.2124      2.00000
    140     -10.0916      2.00000
    141     -10.0759      2.00000
    142     -10.0658      2.00000
    143     -10.0566      2.00000
    144      -9.7592      2.00000
    145      -9.7267      2.00000
    146      -9.6907      2.00000
    147      -9.4278      2.00000
    148      -9.4221      2.00000
    149      -9.1587      2.00000
    150      -9.1543      2.00000
    151      -8.9053      2.00000
    152      -8.8402      2.00000
    153      -8.8254      2.00000
    154      -8.7524      2.00000
    155      -8.7279      2.00000
    156      -8.6870      2.00000
    157      -8.6026      2.00000
    158      -8.5667      2.00000
    159      -8.4857      2.00000
    160      -8.4778      2.00000
    161      -8.4575      2.00000
    162      -8.3118      2.00000
    163      -8.2945      2.00000
    164      -8.2716      2.00000
    165      -8.2381      2.00000
    166      -8.2319      2.00000
    167      -8.1925      2.00000
    168      -8.1228      2.00000
    169      -8.1183      2.00000
    170      -8.0870      2.00000
    171      -8.0668      2.00000
    172      -8.0336      2.00000
    173      -8.0084      2.00000
    174      -7.9739      2.00000
    175      -7.9559      2.00000
    176      -7.9425      2.00000
    177      -7.8946      2.00000
    178      -7.8677      2.00000
    179      -7.8377      2.00000
    180      -7.6792      2.00000
    181      -7.6476      2.00000
    182      -7.6394      2.00000
    183      -7.5932      2.00000
    184      -7.5721      2.00000
    185      -7.5498      2.00000
    186      -7.4900      2.00000
    187      -7.4861      2.00000
    188      -7.4478      2.00000
    189      -7.4443      2.00000
    190      -7.4042      2.00000
    191      -7.4014      2.00000
    192      -7.3900      2.00000
    193      -7.3657      2.00000
    194      -7.3222      2.00000
    195      -7.3114      2.00000
    196      -7.3091      2.00000
    197      -7.2457      2.00000
    198      -7.2395      2.00000
    199      -7.2134      2.00000
    200      -6.6921      2.00000
    201      -6.6433      2.00000
    202      -6.6055      2.00000
    203      -6.5948      2.00000
    204      -6.4816      2.00000
    205      -6.4807      2.00000
    206      -6.4609      2.00000
    207      -6.4534      2.00000
    208      -6.4020      2.00000
    209      -6.3219      2.00000
    210      -6.2838      2.00000
    211      -6.2668      2.00000
    212      -6.2184      2.00000
    213      -6.1290      2.00000
    214      -6.1110      2.00000
    215      -6.1100      2.00000
    216      -6.0674      2.00000
    217      -6.0518      2.00000
    218      -6.0441      2.00000
    219      -6.0321      2.00000
    220      -5.9879      2.00000
    221      -5.9200      2.00000
    222      -5.7076      2.00000
    223      -5.6213      2.00000
    224      -5.5923      2.00000
    225      -5.5640      2.00000
    226      -5.4072      2.00000
    227      -5.3877      2.00000
    228      -5.3457      2.00000
    229      -5.3040      2.00000
    230      -5.2453      2.00000
    231      -5.2047      2.00000
    232      -5.1783      2.00000
    233      -5.1347      2.00000
    234      -5.0829      2.00000
    235      -5.0785      2.00000
    236      -4.8125      2.00000
    237      -4.7757      2.00000
    238      -4.7173      2.00000
    239      -4.7053      2.00000
    240      -4.6828      2.00000
    241      -4.5580      2.00000
    242      -4.5282      2.00000
    243      -4.5081      2.00000
    244      -4.4718      2.00000
    245      -4.4519      2.00000
    246      -4.4514      2.00000
    247      -4.3760      2.00000
    248      -4.3446      2.00000
    249      -4.2833      2.00000
    250      -4.2624      2.00000
    251      -4.2178      2.00000
    252      -4.1826      2.00000
    253      -4.1167      2.00000
    254      -4.1020      2.00000
    255      -4.1012      2.00000
    256      -4.0715      2.00000
    257      -4.0261      2.00000
    258      -4.0144      2.00000
    259      -4.0031      2.00000
    260      -3.9875      2.00000
    261      -3.9361      2.00000
    262      -3.9036      2.00000
    263      -3.8507      2.00000
    264      -3.7994      2.00000
    265      -3.7945      2.00000
    266      -3.7654      2.00000
    267      -3.7122      2.00000
    268      -3.5979      2.00000
    269      -2.5943      2.00000
    270      -2.5556      2.00000
    271      -2.3655      2.00000
    272      -2.3588      2.00000
    273      -2.3227      2.00000
    274      -2.3185      2.00000
    275      -2.2668      1.99999
    276      -2.2526      1.99992
    277      -2.1948      1.97877
    278      -2.1922      1.97417
    279      -2.1812      1.94507
    280      -2.1344      1.44886
    281      -2.1217      1.18613
    282      -1.4153      0.00000
    283      -0.6659      0.00000
    284      -0.3196      0.00000
    285      -0.0434      0.00000
    286       0.2236      0.00000
    287       0.2283      0.00000
    288       0.4222      0.00000
    289       0.6806      0.00000
    290       0.8623      0.00000
    291       0.9447      0.00000
    292       1.0119      0.00000
    293       1.1008      0.00000
    294       1.4565      0.00000
    295       1.5579      0.00000
    296       1.6384      0.00000
    297       1.8629      0.00000
    298       1.8800      0.00000
    299       1.9113      0.00000
    300       1.9663      0.00000
    301       2.0132      0.00000
    302       2.0478      0.00000
    303       2.0948      0.00000
    304       2.1269      0.00000
    305       2.2032      0.00000
    306       2.3007      0.00000
    307       2.3525      0.00000
    308       2.3823      0.00000
    309       2.4227      0.00000
    310       2.4904      0.00000
    311       2.5320      0.00000
    312       2.5704      0.00000
    313       2.6894      0.00000
    314       2.7021      0.00000
    315       2.7364      0.00000
    316       2.8149      0.00000
    317       2.9245      0.00000
    318       2.9371      0.00000
    319       2.9535      0.00000
    320       2.9734      0.00000
    321       3.0150      0.00000
    322       3.0322      0.00000
    323       3.1064      0.00000
    324       3.1108      0.00000
    325       3.1836      0.00000
    326       3.2209      0.00000
    327       3.2432      0.00000
    328       3.2584      0.00000
    329       3.2988      0.00000
    330       3.3414      0.00000
    331       3.4148      0.00000
    332       3.4172      0.00000
    333       3.4426      0.00000
    334       3.4601      0.00000
    335       3.5968      0.00000
    336       3.5979      0.00000
    337       3.6089      0.00000
    338       3.6929      0.00000
    339       3.7031      0.00000
    340       3.7226      0.00000
    341       3.7730      0.00000
    342       3.8194      0.00000
    343       3.8671      0.00000
    344       3.9073      0.00000
    345       3.9110      0.00000
    346       3.9300      0.00000
    347       3.9638      0.00000
    348       3.9648      0.00000
    349       4.0436      0.00000
    350       4.0645      0.00000
    351       4.1184      0.00000
    352       4.1959      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0660      2.00000
      2     -31.8562      2.00000
      3     -31.2861      2.00000
      4     -31.2861      2.00000
      5     -30.3213      2.00000
      6     -30.1160      2.00000
      7     -30.0559      2.00000
      8     -30.0552      2.00000
      9     -28.5762      2.00000
     10     -28.5698      2.00000
     11     -28.4345      2.00000
     12     -28.4278      2.00000
     13     -26.6895      2.00000
     14     -25.8240      2.00000
     15     -25.7760      2.00000
     16     -25.7178      2.00000
     17     -25.7161      2.00000
     18     -25.4449      2.00000
     19     -25.1817      2.00000
     20     -25.1416      2.00000
     21     -24.7684      2.00000
     22     -24.7598      2.00000
     23     -24.6425      2.00000
     24     -24.6403      2.00000
     25     -24.6010      2.00000
     26     -24.5986      2.00000
     27     -24.5879      2.00000
     28     -24.5828      2.00000
     29     -24.3775      2.00000
     30     -24.3680      2.00000
     31     -24.3430      2.00000
     32     -24.2852      2.00000
     33     -24.2552      2.00000
     34     -24.2383      2.00000
     35     -24.2360      2.00000
     36     -24.2186      2.00000
     37     -24.1928      2.00000
     38     -24.1924      2.00000
     39     -24.1707      2.00000
     40     -24.1518      2.00000
     41     -23.8776      2.00000
     42     -23.5134      2.00000
     43     -23.5091      2.00000
     44     -23.1698      2.00000
     45     -23.1693      2.00000
     46     -23.0833      2.00000
     47     -23.0804      2.00000
     48     -22.3218      2.00000
     49     -22.0813      2.00000
     50     -22.0792      2.00000
     51     -20.6770      2.00000
     52     -20.6760      2.00000
     53     -20.5698      2.00000
     54     -20.5659      2.00000
     55     -20.4963      2.00000
     56     -20.4943      2.00000
     57     -20.3877      2.00000
     58     -20.3830      2.00000
     59     -20.3151      2.00000
     60     -20.3132      2.00000
     61     -20.0848      2.00000
     62     -20.0821      2.00000
     63     -18.4031      2.00000
     64     -18.1076      2.00000
     65     -17.2273      2.00000
     66     -16.8032      2.00000
     67     -16.7395      2.00000
     68     -15.9662      2.00000
     69     -15.8935      2.00000
     70     -15.8771      2.00000
     71     -15.6192      2.00000
     72     -15.3859      2.00000
     73     -15.3741      2.00000
     74     -15.3614      2.00000
     75     -15.3561      2.00000
     76     -15.2145      2.00000
     77     -14.8192      2.00000
     78     -14.8150      2.00000
     79     -14.7878      2.00000
     80     -14.7822      2.00000
     81     -14.7573      2.00000
     82     -14.7526      2.00000
     83     -14.6850      2.00000
     84     -14.5075      2.00000
     85     -14.3958      2.00000
     86     -14.3695      2.00000
     87     -14.2125      2.00000
     88     -13.9624      2.00000
     89     -13.8992      2.00000
     90     -13.7985      2.00000
     91     -13.7795      2.00000
     92     -13.7218      2.00000
     93     -13.6593      2.00000
     94     -13.6302      2.00000
     95     -13.6202      2.00000
     96     -13.6170      2.00000
     97     -13.5914      2.00000
     98     -13.5682      2.00000
     99     -13.5473      2.00000
    100     -13.5379      2.00000
    101     -13.5328      2.00000
    102     -13.3774      2.00000
    103     -13.3490      2.00000
    104     -13.3299      2.00000
    105     -13.0464      2.00000
    106     -12.9381      2.00000
    107     -12.5174      2.00000
    108     -12.3931      2.00000
    109     -12.3837      2.00000
    110     -12.2978      2.00000
    111     -12.2909      2.00000
    112     -12.1502      2.00000
    113     -12.0899      2.00000
    114     -11.9306      2.00000
    115     -11.8661      2.00000
    116     -11.8006      2.00000
    117     -11.7976      2.00000
    118     -11.7584      2.00000
    119     -11.6731      2.00000
    120     -11.4833      2.00000
    121     -11.3642      2.00000
    122     -11.2154      2.00000
    123     -11.1768      2.00000
    124     -11.1566      2.00000
    125     -11.0828      2.00000
    126     -11.0758      2.00000
    127     -11.0203      2.00000
    128     -10.9910      2.00000
    129     -10.9738      2.00000
    130     -10.9636      2.00000
    131     -10.9456      2.00000
    132     -10.8543      2.00000
    133     -10.7616      2.00000
    134     -10.7575      2.00000
    135     -10.6829      2.00000
    136     -10.6711      2.00000
    137     -10.3421      2.00000
    138     -10.2980      2.00000
    139     -10.2129      2.00000
    140     -10.0961      2.00000
    141     -10.0789      2.00000
    142     -10.0655      2.00000
    143     -10.0597      2.00000
    144      -9.7607      2.00000
    145      -9.7317      2.00000
    146      -9.6571      2.00000
    147      -9.4286      2.00000
    148      -9.4142      2.00000
    149      -9.0706      2.00000
    150      -9.0597      2.00000
    151      -8.9092      2.00000
    152      -8.8864      2.00000
    153      -8.8690      2.00000
    154      -8.8084      2.00000
    155      -8.7564      2.00000
    156      -8.6592      2.00000
    157      -8.6562      2.00000
    158      -8.5639      2.00000
    159      -8.5137      2.00000
    160      -8.4830      2.00000
    161      -8.4682      2.00000
    162      -8.2932      2.00000
    163      -8.2868      2.00000
    164      -8.2600      2.00000
    165      -8.2005      2.00000
    166      -8.1791      2.00000
    167      -8.1581      2.00000
    168      -8.1455      2.00000
    169      -8.1270      2.00000
    170      -8.0942      2.00000
    171      -8.0908      2.00000
    172      -8.0310      2.00000
    173      -8.0282      2.00000
    174      -7.9753      2.00000
    175      -7.9362      2.00000
    176      -7.9181      2.00000
    177      -7.8990      2.00000
    178      -7.8636      2.00000
    179      -7.8395      2.00000
    180      -7.6852      2.00000
    181      -7.6761      2.00000
    182      -7.6367      2.00000
    183      -7.5942      2.00000
    184      -7.5470      2.00000
    185      -7.5209      2.00000
    186      -7.4873      2.00000
    187      -7.4722      2.00000
    188      -7.4433      2.00000
    189      -7.4334      2.00000
    190      -7.4273      2.00000
    191      -7.4215      2.00000
    192      -7.3876      2.00000
    193      -7.3700      2.00000
    194      -7.3299      2.00000
    195      -7.3099      2.00000
    196      -7.3091      2.00000
    197      -7.2491      2.00000
    198      -7.2418      2.00000
    199      -7.2172      2.00000
    200      -6.6815      2.00000
    201      -6.6545      2.00000
    202      -6.6189      2.00000
    203      -6.5784      2.00000
    204      -6.5049      2.00000
    205      -6.4931      2.00000
    206      -6.4920      2.00000
    207      -6.4406      2.00000
    208      -6.3887      2.00000
    209      -6.2991      2.00000
    210      -6.2860      2.00000
    211      -6.2806      2.00000
    212      -6.2392      2.00000
    213      -6.1417      2.00000
    214      -6.1100      2.00000
    215      -6.1069      2.00000
    216      -6.0573      2.00000
    217      -6.0485      2.00000
    218      -6.0339      2.00000
    219      -6.0263      2.00000
    220      -5.9898      2.00000
    221      -5.9215      2.00000
    222      -5.7129      2.00000
    223      -5.6251      2.00000
    224      -5.5944      2.00000
    225      -5.5597      2.00000
    226      -5.3884      2.00000
    227      -5.3600      2.00000
    228      -5.3352      2.00000
    229      -5.3105      2.00000
    230      -5.2440      2.00000
    231      -5.1987      2.00000
    232      -5.1710      2.00000
    233      -5.1254      2.00000
    234      -5.0838      2.00000
    235      -5.0735      2.00000
    236      -4.8564      2.00000
    237      -4.7548      2.00000
    238      -4.7312      2.00000
    239      -4.7240      2.00000
    240      -4.6647      2.00000
    241      -4.5540      2.00000
    242      -4.5362      2.00000
    243      -4.5257      2.00000
    244      -4.5126      2.00000
    245      -4.4771      2.00000
    246      -4.4507      2.00000
    247      -4.4008      2.00000
    248      -4.3479      2.00000
    249      -4.2875      2.00000
    250      -4.2573      2.00000
    251      -4.1920      2.00000
    252      -4.1778      2.00000
    253      -4.1152      2.00000
    254      -4.1059      2.00000
    255      -4.0988      2.00000
    256      -4.0580      2.00000
    257      -4.0472      2.00000
    258      -4.0367      2.00000
    259      -3.9847      2.00000
    260      -3.9645      2.00000
    261      -3.9555      2.00000
    262      -3.9152      2.00000
    263      -3.8606      2.00000
    264      -3.7978      2.00000
    265      -3.7942      2.00000
    266      -3.7608      2.00000
    267      -3.7107      2.00000
    268      -3.5965      2.00000
    269      -2.5952      2.00000
    270      -2.5562      2.00000
    271      -2.3374      2.00000
    272      -2.3371      2.00000
    273      -2.3241      2.00000
    274      -2.3189      2.00000
    275      -2.2786      2.00000
    276      -2.2603      1.99997
    277      -2.1837      1.95328
    278      -2.1720      1.90264
    279      -2.1462      1.64668
    280      -2.1325      1.41048
    281      -2.0925      0.55405
    282      -1.1337      0.00000
    283      -0.8533      0.00000
    284      -0.4848      0.00000
    285      -0.3770      0.00000
    286      -0.0881      0.00000
    287       0.5093      0.00000
    288       0.6903      0.00000
    289       0.8009      0.00000
    290       0.9262      0.00000
    291       1.0112      0.00000
    292       1.0381      0.00000
    293       1.3406      0.00000
    294       1.4993      0.00000
    295       1.5336      0.00000
    296       1.5591      0.00000
    297       1.5683      0.00000
    298       1.7155      0.00000
    299       1.7845      0.00000
    300       1.9074      0.00000
    301       1.9884      0.00000
    302       2.1289      0.00000
    303       2.1297      0.00000
    304       2.2463      0.00000
    305       2.3084      0.00000
    306       2.3982      0.00000
    307       2.4135      0.00000
    308       2.4443      0.00000
    309       2.4967      0.00000
    310       2.5619      0.00000
    311       2.6673      0.00000
    312       2.7307      0.00000
    313       2.7345      0.00000
    314       2.7643      0.00000
    315       2.7716      0.00000
    316       2.7856      0.00000
    317       2.8776      0.00000
    318       2.9012      0.00000
    319       2.9119      0.00000
    320       3.0122      0.00000
    321       3.0258      0.00000
    322       3.0566      0.00000
    323       3.1045      0.00000
    324       3.1107      0.00000
    325       3.1220      0.00000
    326       3.1268      0.00000
    327       3.1833      0.00000
    328       3.2304      0.00000
    329       3.2978      0.00000
    330       3.3733      0.00000
    331       3.3833      0.00000
    332       3.4239      0.00000
    333       3.4300      0.00000
    334       3.4996      0.00000
    335       3.5476      0.00000
    336       3.5902      0.00000
    337       3.5979      0.00000
    338       3.6092      0.00000
    339       3.6905      0.00000
    340       3.7108      0.00000
    341       3.7345      0.00000
    342       3.7644      0.00000
    343       3.8063      0.00000
    344       3.8447      0.00000
    345       3.8553      0.00000
    346       3.9685      0.00000
    347       3.9693      0.00000
    348       4.0113      0.00000
    349       4.0143      0.00000
    350       4.0597      0.00000
    351       4.0821      0.00000
    352       4.0887      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.642  -0.310  -0.000  -0.001   0.003  -0.000  -0.001   0.003
 -0.310  -1.855  -0.000  -0.002   0.005  -0.000  -0.002   0.004
 -0.000  -0.000 -17.276  -0.000   0.000 -17.011  -0.000   0.000
 -0.001  -0.002  -0.000 -17.292  -0.001  -0.000 -17.027  -0.001
  0.003   0.005   0.000  -0.001 -17.296   0.000  -0.001 -17.031
 -0.000  -0.000 -17.011  -0.000   0.000 -16.743  -0.000   0.000
 -0.001  -0.002  -0.000 -17.027  -0.001  -0.000 -16.758  -0.001
  0.003   0.004   0.000  -0.001 -17.031   0.000  -0.001 -16.762
  0.000   0.000   0.003   0.000  -0.000   0.003   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 -0.003  -0.001   0.000  -0.002  -0.002   0.000  -0.002  -0.002
 -0.001  -0.000   0.000   0.004  -0.001   0.000   0.004  -0.001
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.025   0.068   0.000   0.025  -0.069   0.000   0.000   0.002   0.001   0.006
 -0.007   0.186   0.000   0.054  -0.202   0.000  -0.039   0.160   0.000   0.000  -0.010  -0.007  -0.019
  0.000   0.000   4.050   0.000   0.000  -1.912   0.000   0.000  -0.077   0.061   0.000   0.000   0.000
 -0.025   0.054   0.000   2.672  -0.208   0.000  -0.731   0.191   0.000   0.000  -0.006  -0.023  -0.042
  0.068  -0.202   0.000  -0.208   2.476   0.000   0.191  -0.577   0.000   0.000   0.028  -0.020   0.004
  0.000   0.000  -1.912   0.000   0.000   1.791   0.000   0.000   0.063  -0.052   0.000   0.000   0.000
  0.025  -0.039   0.000  -0.731   0.191   0.000   0.800  -0.175   0.000   0.000   0.008   0.015   0.037
 -0.069   0.160   0.000   0.191  -0.577   0.000  -0.175   0.685   0.000   0.000  -0.022   0.019  -0.010
  0.000   0.000  -0.077   0.000   0.000   0.063   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.061   0.000   0.000  -0.052   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.010   0.000  -0.006   0.028   0.000   0.008  -0.022   0.000   0.000   0.002  -0.001   0.002
  0.001  -0.007   0.000  -0.023  -0.020   0.000   0.015   0.019   0.000   0.000  -0.001   0.003   0.001
  0.006  -0.019   0.000  -0.042   0.004   0.000   0.037  -0.010   0.000   0.000   0.002   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196095
  Edisp (eV):   -8.37653

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   91121.19498 89590.42441************    -0.00000     0.00000   121.88353
  Hartree100199.70797 99362.39538-87994.70613    -0.00000    -0.00000   178.29583
  E(xc)   -2500.57382 -2504.06853 -2503.87382    -0.00000    -0.00000     0.97357
  Local  ************************181673.14179     0.00000     0.00000  -290.76267
  n-local  -660.94201  -676.91558  -672.77783    -0.00000    -0.00000    -9.67162
  augment   147.94060   160.94140   161.24651    -0.00000     0.00000    -1.72682
  Kinetic 10090.68105 10309.92253 10269.55691     0.00000    -0.00000     0.22333
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.57147    -8.79191    -7.07033    -0.00000     0.00000     0.44074
  -------------------------------------------------------------------------------------
  Total       3.45131     2.49531    -9.36529     0.00000     0.00000    -0.34412
  in kB       1.50078     1.08507    -4.07243     0.00000     0.00000    -0.14964
  external pressure =       -0.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.155E+03 -.681E-11 0.896E+03   -.153E+03 -.190E-13 -.897E+03   -.177E+01 0.000E+00 0.619E+00   0.416E-02 0.375E-12 0.846E-02
   -.152E+03 -.408E-11 -.572E+02   0.152E+03 0.828E-13 0.533E+02   0.753E+00 0.000E+00 0.353E+01   -.126E-01 0.506E-13 0.747E-01
   0.719E+02 -.729E+02 0.150E+03   -.718E+02 0.725E+02 -.153E+03   -.108E+00 0.454E+00 0.296E+01   -.754E-02 -.698E-02 0.809E-01
   0.719E+02 0.729E+02 0.150E+03   -.718E+02 -.725E+02 -.153E+03   -.108E+00 -.454E+00 0.296E+01   -.754E-02 0.698E-02 0.809E-01
   -.124E+03 0.176E-11 0.202E+02   0.125E+03 -.120E-13 -.223E+02   -.468E+00 0.000E+00 0.181E+01   -.532E-02 -.300E-12 0.314E-01
   0.143E+03 0.123E-11 0.966E+03   -.140E+03 -.466E-13 -.968E+03   -.232E+01 0.000E+00 0.179E+01   -.805E-01 -.739E-12 0.853E-02
   -.617E+02 -.984E+02 0.825E+03   0.626E+02 0.983E+02 -.828E+03   -.771E+00 0.110E+00 0.264E+01   -.510E-01 0.205E-01 0.413E-01
   -.617E+02 0.984E+02 0.825E+03   0.626E+02 -.983E+02 -.828E+03   -.771E+00 -.110E+00 0.264E+01   -.510E-01 -.205E-01 0.413E-01
   0.310E+01 0.373E+01 0.839E+02   -.348E+01 -.363E+01 -.856E+02   0.367E+00 -.116E-01 0.147E+01   0.426E-02 0.102E-02 0.104E-01
   0.310E+01 -.373E+01 0.839E+02   -.348E+01 0.363E+01 -.856E+02   0.367E+00 0.116E-01 0.147E+01   0.426E-02 -.102E-02 0.104E-01
   0.115E+02 0.161E+02 -.219E+03   -.117E+02 -.150E+02 0.218E+03   0.130E+00 -.100E+01 0.978E+00   0.275E-02 -.133E-01 0.142E-01
   0.115E+02 -.161E+02 -.219E+03   -.117E+02 0.150E+02 0.218E+03   0.130E+00 0.100E+01 0.978E+00   0.275E-02 0.133E-01 0.142E-01
   0.155E+02 -.569E-12 -.219E+03   -.151E+02 -.444E-14 0.218E+03   -.359E+00 0.000E+00 0.287E+00   -.101E-02 -.725E-13 0.119E-01
   0.285E+02 -.166E-12 -.281E+03   -.289E+02 -.119E-13 0.280E+03   0.528E+00 0.000E+00 0.185E+01   -.106E-01 0.195E-12 0.223E-01
   -.164E+01 -.143E+02 -.172E+03   0.197E+01 0.139E+02 0.173E+03   -.361E+00 0.290E+00 -.102E+01   -.117E-02 -.558E-02 0.126E-01
   -.164E+01 0.143E+02 -.172E+03   0.197E+01 -.139E+02 0.173E+03   -.361E+00 -.290E+00 -.102E+01   -.117E-02 0.558E-02 0.126E-01
   0.145E+02 0.305E+02 -.341E+03   -.117E+02 -.309E+02 0.333E+03   -.276E+01 0.192E+00 0.734E+01   -.448E-03 -.199E-01 0.339E-01
   0.145E+02 -.305E+02 -.341E+03   -.117E+02 0.309E+02 0.333E+03   -.276E+01 -.192E+00 0.734E+01   -.448E-03 0.199E-01 0.339E-01
   0.254E+02 -.125E+02 -.378E+03   -.226E+02 0.141E+02 0.375E+03   -.270E+01 -.169E+01 0.310E+01   -.159E-01 -.335E-01 0.650E-01
   0.254E+02 0.125E+02 -.378E+03   -.226E+02 -.141E+02 0.375E+03   -.270E+01 0.169E+01 0.310E+01   -.159E-01 0.335E-01 0.650E-01
   0.585E+01 0.325E+01 0.729E+03   -.618E+01 -.283E+01 -.733E+03   0.261E+00 -.645E+00 0.482E+01   0.144E-01 -.790E-02 -.176E-01
   0.585E+01 -.325E+01 0.729E+03   -.618E+01 0.283E+01 -.733E+03   0.261E+00 0.645E+00 0.482E+01   0.144E-01 0.790E-02 -.176E-01
   -.263E+01 0.407E+02 0.682E+03   0.233E+01 -.399E+02 -.685E+03   0.390E+00 -.658E+00 0.257E+01   -.550E-01 -.287E-01 0.552E-01
   -.263E+01 -.407E+02 0.682E+03   0.233E+01 0.399E+02 -.685E+03   0.390E+00 0.658E+00 0.257E+01   -.550E-01 0.287E-01 0.552E-01
   0.994E+02 0.379E-12 0.237E+02   -.993E+02 0.259E-13 -.240E+02   -.171E+00 0.000E+00 0.336E+00   -.646E-02 0.464E-12 0.762E-01
   -.499E+02 -.327E-11 -.715E+03   0.504E+02 0.109E-13 0.716E+03   -.544E+00 0.000E+00 -.272E+00   0.437E-01 0.870E-12 0.618E-01
   -.477E+02 -.949E+02 -.183E+03   0.480E+02 0.949E+02 0.182E+03   -.199E+00 0.152E+00 0.983E+00   0.357E-02 -.154E-01 0.449E-01
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 -----------------------------------------------------------------------------------------------
   0.393E+02 0.394E-10 -.293E+03   0.162E-11 -.162E-12 -.536E-11   -.390E+02 0.000E+00 0.289E+03   -.288E+00 0.163E-11 0.316E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.31993      8.02780      1.08896        -0.048675      0.000000      0.100638
      4.96344      8.02780      5.62430        -0.062501      0.000000     -0.084940
      5.33203     12.94388      4.22107         0.062209      0.052830     -0.039669
      5.33203      3.11172      4.22107         0.062209     -0.052830     -0.039669
      0.59188      0.00000      5.36275         0.025993      0.000000     -0.160158
      3.11937      0.00000      0.78367        -0.118115      0.000000     -0.029692
      2.67892      5.36255      1.59273         0.017793      0.043067     -0.026892
      2.67892     10.69305      1.59273         0.017793     -0.043067     -0.026892
      9.19101     11.76921      3.08968         0.002449      0.133626     -0.220382
      9.19101      4.28639      3.08968         0.002449     -0.133626     -0.220382
      1.06836     11.76522      8.64918        -0.037986     -0.047429      0.060490
      1.06836      4.29038      8.64918        -0.037986      0.047429      0.060490
      8.03127      0.00000      8.99813         0.016686      0.000000     -0.006164
      3.13487      8.02780      9.21468         0.026839      0.000000      0.057823
      5.84410     12.32316      8.26165         0.006088     -0.018743     -0.019497
      5.84410      3.73244      8.26165         0.006088      0.018743     -0.019497
      8.45852     13.38569      7.19644         0.011925     -0.142617     -0.253344
      8.45852      2.66991      7.19644         0.011925      0.142617     -0.253344
      3.62806     10.81990      7.54808         0.015633     -0.163858      0.068744
      3.62806      5.23570      7.54808         0.015633      0.163858      0.068744
      9.17502      5.29873      0.57144        -0.081025     -0.229211      0.286842
      9.17502     10.75687      0.57144        -0.081025      0.229211      0.286842
      4.80072      2.94349      0.79540         0.049145      0.070626     -0.351909
      4.80072     13.11211      0.79540         0.049145     -0.070626     -0.351909
      1.82064      8.02780      5.21643        -0.034300      0.000000      0.080521
      8.09616      8.02780      9.12121        -0.049269      0.000000      0.102957
      2.90887     14.08413      6.38067         0.069529      0.029860     -0.021397
      2.90887      1.97147      6.38067         0.069529     -0.029860     -0.021397
      6.72284      0.00000      4.52424        -0.281140      0.000000      0.613607
      0.23872      0.00000      2.37467         0.043094      0.000000     -0.040187
      5.61933      6.12784      3.40622        -0.009729      0.031903      0.004152
      5.61933      9.92776      3.40622        -0.009729     -0.031903      0.004152
      3.94294     11.81595      8.64647        -0.072616      0.057108      0.011240
      3.94294      4.23965      8.64647        -0.072616     -0.057108      0.011240
      8.84885     12.15647      7.99710        -0.021570      0.053674     -0.194015
      8.84885      3.89913      7.99710        -0.021570     -0.053674     -0.194015
      6.96482     13.37063      7.07866         0.104777     -0.032583      0.041308
      6.96482      2.68497      7.07866         0.104777      0.032583      0.041308
      8.82236     14.56774      8.10094        -0.103645      0.014077      0.049227
      8.82236      1.48786      8.10094        -0.103645     -0.014077      0.049227
      3.95563      9.45625      8.10443         0.004767      0.055828     -0.091344
      3.95563      6.59935      8.10443         0.004767     -0.055828     -0.091344
      2.16236     10.89694      7.28260         0.150661     -0.075442     -0.076908
      2.16236      5.15866      7.28260         0.150661      0.075442     -0.076908
      9.13899     13.52626      5.93774        -0.108562     -0.214475      0.323784
      9.13899      2.52934      5.93774        -0.108562      0.214475      0.323784
      4.48894     11.06363      6.39594        -0.054588      0.133081      0.133106
      4.48894      4.99197      6.39594        -0.054588     -0.133081      0.133106
      1.42716      8.02780      8.16678        -0.049683      0.000000     -0.113166
      8.01329     11.00652      4.71433         0.058657      0.022396     -0.008546
      8.01329      5.04908      4.71433         0.058657     -0.022396     -0.008546
      1.63523     13.65636      8.97096         0.124858      0.026604     -0.031718
      1.63523      2.39924      8.97096         0.124858     -0.026604     -0.031718
      6.38308     10.51079      8.94129         0.025239      0.000426     -0.087871
      6.38308      5.54481      8.94129         0.025239     -0.000426     -0.087871
      1.20459     10.87167      4.34857         0.020938     -0.024630      0.023687
      1.20459      5.18393      4.34857         0.020938      0.024630      0.023687
      3.21941      8.02780      2.23872        -0.110865      0.000000      0.094496
      4.62666      4.31772      0.26611        -0.047034     -0.177339      0.154265
      4.62666     11.73788      0.26611        -0.047034      0.177339      0.154265
      9.18612      3.84089      0.97968         0.021334      0.357506     -0.124391
      9.18612     12.21471      0.97968         0.021334     -0.357506     -0.124391
      0.76160      5.62737     -0.22025         0.205676      0.032531     -0.000763
      0.76160     10.42823     -0.22025         0.205676     -0.032531     -0.000763
      7.94627      5.69431     -0.11167        -0.185554      0.058361     -0.005958
      7.94627     10.36129     -0.11167        -0.185554     -0.058361     -0.005958
      4.44969      1.95554     -0.25084         0.005171      0.125301      0.252985
      4.44969     14.10006     -0.25084         0.005171     -0.125301      0.252985
      6.22999      2.76139      1.18450        -0.036649     -0.113420      0.112197
      6.22999     13.29421      1.18450        -0.036649      0.113420      0.112197
      9.24954      6.00516      1.96568         0.060864     -0.130921     -0.030840
      9.24954     10.05044      1.96568         0.060864      0.130921     -0.030840
      3.92323      2.72986      2.02278         0.000480     -0.011842     -0.040085
      3.92323     13.32574      2.02278         0.000480      0.011842     -0.040085
      5.04655      8.02780     10.28150         0.011932      0.000000      0.010254
      6.44650      0.00000     10.06373        -0.098756      0.000000      0.103507
     -0.21533      0.00000     10.55907        -0.456699      0.000000      0.538421
      1.08805      2.85669      3.12235         0.055417     -0.098954      0.158427
      1.08805     13.19891      3.12235         0.055417      0.098954      0.158427
      6.03913     13.37500      9.99881        -0.044155     -0.100989      0.025550
      6.03913      2.68060      9.99881        -0.044155      0.100989      0.025550
      0.92607     10.63719     10.33077        -0.092405     -0.172595      0.004839
      0.92607      5.41841     10.33077        -0.092405      0.172595      0.004839
      7.83708      2.70907      3.11125        -0.094334     -0.070399     -0.224701
      7.83708     13.34653      3.11125        -0.094334      0.070399     -0.224701
      5.25025      0.00000      7.10603         0.094633      0.000000      0.129332
      1.47697      8.02780      7.15144         0.002755      0.000000      0.167999
      0.48094      8.02780      8.44239        -0.032569      0.000000      0.012331
      7.22334     10.51575      4.30375        -0.051166     -0.032837     -0.051856
      7.22334      5.53985      4.30375        -0.051166      0.032837     -0.051856
      8.58254     10.33788      5.12994         0.014747     -0.097900     -0.055960
      8.58254      5.71772      5.12994         0.014747      0.097900     -0.055960
      2.23158     13.83899      8.13938         0.022923      0.082482      0.011649
      2.23158      2.21661      8.13938         0.022923     -0.082482      0.011649
      0.81589     14.16277      8.74153        -0.082220      0.095116      0.016378
      0.81589      1.89283      8.74153        -0.082220     -0.095116      0.016378
      7.16015      9.91392      8.78905        -0.016509      0.057362      0.083239
      7.16015      6.14168      8.78905        -0.016509     -0.057362      0.083239
      5.59366      9.91221      8.89664         0.091532      0.134392     -0.007317
      5.59366      6.14339      8.89664         0.091532     -0.134392     -0.007317
      1.36899      9.90810      4.53728        -0.048153      0.153713     -0.022432
      1.36899      6.14750      4.53728        -0.048153     -0.153713     -0.022432
      1.54874     11.35052      5.12506         0.010812     -0.028069     -0.027553
      1.54874      4.70508      5.12506         0.010812      0.028069     -0.027553
      2.74320      8.02780      3.09535         0.010927      0.000000     -0.073968
      4.16400      8.02780      2.50087        -0.022871      0.000000      0.000975
      5.08883      8.02780     11.25387        -0.060380      0.000000      0.033060
      5.98734      8.02780      9.95496         0.027481      0.000000      0.081236
      5.24846      0.00000      8.07653        -0.005390      0.000000     -0.168144
     -0.46755      0.00000     11.50822         0.189667      0.000000     -0.480665
      5.48538      0.00000      9.95390        -0.056762      0.000000      0.026427
      0.75199      0.00000     10.49977         0.185904      0.000000     -0.007457
      1.95457      2.75953      3.54890         0.087368      0.075830     -0.149499
      1.95457     13.29607      3.54890         0.087368     -0.075830     -0.149499
      0.95155      2.04103      2.58040        -0.058022     -0.051334      0.007161
      0.95155     14.01457      2.58040        -0.058022      0.051334      0.007161
      5.45304     13.00319     10.68154         0.084275      0.166541      0.078025
      5.45304      3.05241     10.68154         0.084275     -0.166541      0.078025
      6.24428     14.33700     10.20851        -0.045613     -0.089027     -0.113422
      6.24428      1.71860     10.20851        -0.045613      0.089027     -0.113422
      0.04853     10.32460     10.63933         0.020249      0.036982     -0.100677
      0.04853      5.73100     10.63933         0.020249     -0.036982     -0.100677
      1.52442      9.83576     10.48688         0.019635      0.113562     -0.069557
      1.52442      6.21984     10.48688         0.019635     -0.113562     -0.069557
      8.31983      1.87248      2.92805        -0.068622      0.078650      0.061639
      8.31983     14.18312      2.92805        -0.068622     -0.078650      0.061639
      7.20026      2.78070      2.28474         0.201575     -0.028150      0.171232
      7.20026     13.27490      2.28474         0.201575      0.028150      0.171232
      6.13672      0.00000      5.74034         0.290028      0.000000     -0.438386
      4.30502      0.00000      6.81618         0.028904      0.000000      0.066019
 -----------------------------------------------------------------------------------
    total drift:                               -0.016512      0.000000     -0.000536


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.8813560604 eV

  energy  without entropy=     -665.8126896024  energy(sigma->0) =     -665.84702283
 
 d Force = 0.4934165E-01[ 0.432E-01, 0.555E-01]  d Energy = 0.4950739E-01-0.166E-03
 d Force = 0.7176477E+02[ 0.719E+02, 0.716E+02]  d Ewald  = 0.7176491E+02-0.144E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.049507  1 .order   -0.049342   -0.055481   -0.043203
  (g-gl).g = 0.362E+00      g.g   = 0.373E+00  gl.gl    = 0.294E+00
 g(Force)  = 0.373E+00   g(Stress)= 0.000E+00 ortho     =-0.122E-01
 gamma     =   1.23064
 trial     =   0.15491
 opt step  =   0.61966  (harmonic =   0.70002) maximal distance =0.04794391
 next E    =  -665.957200   (d E  =  -0.12535)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1081709E+00  (-0.1027541E+02)
 number of electron     559.9999810 magnetization 
 augmentation part       34.5563587 magnetization 

  free energy =  -0.657396472296E+03  energy without entropy=  -0.657326315961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2453148E+00  (-0.2589407E+00)
 number of electron     559.9999810 magnetization 
 augmentation part       34.6744668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5767
  0.5767

  free energy =  -0.657641787137E+03  energy without entropy=  -0.657590031707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2786341E+00  (-0.4675303E+00)
 number of electron     559.9999810 magnetization 
 augmentation part       34.4112744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4988
  0.8417  0.1558

  free energy =  -0.657920421249E+03  energy without entropy=  -0.657866172738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3040428E+00  (-0.5839006E-01)
 number of electron     559.9999811 magnetization 
 augmentation part       34.4479082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3993
  0.8355  0.2010  0.1616

  free energy =  -0.657616378406E+03  energy without entropy=  -0.657540630446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.9783279E-02  (-0.5099060E-01)
 number of electron     559.9999810 magnetization 
 augmentation part       34.6093666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6842
  1.3313  1.1433  0.1681  0.0943

  free energy =  -0.657606595128E+03  energy without entropy=  -0.657550284733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3086680E-02  (-0.2154510E-01)
 number of electron     559.9999810 magnetization 
 augmentation part       34.6545665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  1.9440  1.1011  0.7036  0.1760  0.0940

  free energy =  -0.657609681808E+03  energy without entropy=  -0.657555606082E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.9522789E-02  (-0.2021198E-01)
 number of electron     559.9999811 magnetization 
 augmentation part       34.5166058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.1621  1.0530  0.8452  0.4241  0.1783  0.0939

  free energy =  -0.657600159018E+03  energy without entropy=  -0.657529394697E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.8426702E-02  (-0.7057991E-02)
 number of electron     559.9999810 magnetization 
 augmentation part       34.5852929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8221
  2.3458  0.9975  0.9975  0.7664  0.3751  0.1786  0.0939

  free energy =  -0.657591732316E+03  energy without entropy=  -0.657526908696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.4975543E-04  (-0.4297794E-03)
 number of electron     559.9999810 magnetization 
 augmentation part       34.5852929 magnetization 

  free energy =  -0.657591682560E+03  energy without entropy=  -0.657522729066E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3332       2 -39.3252       3 -38.5733       4 -38.5733       5 -39.1435
       6 -37.6113       7 -37.3238       8 -37.3238       9 -42.0774      10 -42.0774
      11 -44.9506      12 -44.9506      13 -45.0602      14 -44.3915      15 -44.9997
      16 -44.9997      17-100.0639      18-100.0639      19-100.1260      20-100.1260
      21 -96.1859      22 -96.1859      23 -96.2133      24 -96.2133      25 -97.5402
      26 -98.5296      27 -97.1537      28 -97.1537      29 -98.4272      30 -96.2385
      31 -96.0888      32 -96.0888      33 -79.7208      34 -79.7208      35 -79.8658
      36 -79.8658      37 -79.8318      38 -79.8318      39 -79.9881      40 -79.9881
      41 -79.8402      42 -79.8402      43 -79.9735      44 -79.9735      45 -79.1301
      46 -79.1301      47 -79.4064      48 -79.4064      49 -79.6603      50 -78.5384
      51 -78.5384      52 -80.0464      53 -80.0464      54 -80.5531      55 -80.5531
      56 -78.8274      57 -78.8274      58 -77.5750      59 -75.9045      60 -75.9045
      61 -76.1162      62 -76.1162      63 -75.8538      64 -75.8538      65 -75.8436
      66 -75.8436      67 -75.8719      68 -75.8719      69 -76.1394      70 -76.1394
      71 -75.9571      72 -75.9571      73 -76.0168      74 -76.0168      75 -80.8540
      76 -79.8835      77 -82.0926      78 -78.4568      79 -78.4568      80 -81.2289
      81 -81.2289      82 -81.2513      83 -81.2513      84 -77.5280      85 -77.5280
      86 -79.5727      87 -42.4902      88 -43.2365      89 -41.2651      90 -41.2651
      91 -42.7034      92 -42.7034      93 -42.5031      94 -42.5031      95 -43.6507
      96 -43.6507      97 -43.8539      98 -43.8539      99 -44.0116     100 -44.0116
     101 -42.1090     102 -42.1090     103 -42.7972     104 -42.7972     105 -41.5652
     106 -41.3885     107 -44.6563     108 -44.1523     109 -43.9659     110 -45.8363
     111 -44.7086     112 -45.7510     113 -42.3931     114 -42.3931     115 -41.6804
     116 -41.6804     117 -45.1848     118 -45.1848     119 -44.2445     120 -44.2445
     121 -44.8472     122 -44.8472     123 -44.0443     124 -44.0443     125 -41.5012
     126 -41.5012     127 -40.0454     128 -40.0454     129 -41.5822     130 -42.8134
 
 
 
 E-fermi :  -2.1012     XC(G=0):  -4.2256     alpha+bet : -3.1975

 Fermi energy:        -2.1012302045

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0484      2.00000
      2     -31.8618      2.00000
      3     -31.2934      2.00000
      4     -31.2934      2.00000
      5     -30.3338      2.00000
      6     -30.0606      2.00000
      7     -30.0599      2.00000
      8     -30.0471      2.00000
      9     -28.5884      2.00000
     10     -28.5818      2.00000
     11     -28.4309      2.00000
     12     -28.4248      2.00000
     13     -26.7007      2.00000
     14     -25.8562      2.00000
     15     -25.8066      2.00000
     16     -25.7056      2.00000
     17     -25.7038      2.00000
     18     -25.4762      2.00000
     19     -25.2060      2.00000
     20     -25.1679      2.00000
     21     -24.7162      2.00000
     22     -24.7085      2.00000
     23     -24.6183      2.00000
     24     -24.6123      2.00000
     25     -24.5939      2.00000
     26     -24.5916      2.00000
     27     -24.5869      2.00000
     28     -24.5846      2.00000
     29     -24.3713      2.00000
     30     -24.3624      2.00000
     31     -24.3300      2.00000
     32     -24.2964      2.00000
     33     -24.2848      2.00000
     34     -24.2621      2.00000
     35     -24.2440      2.00000
     36     -24.1741      2.00000
     37     -24.1667      2.00000
     38     -24.1504      2.00000
     39     -24.1359      2.00000
     40     -24.0998      2.00000
     41     -23.8713      2.00000
     42     -23.5345      2.00000
     43     -23.5303      2.00000
     44     -23.1316      2.00000
     45     -23.1312      2.00000
     46     -23.0671      2.00000
     47     -23.0641      2.00000
     48     -22.3293      2.00000
     49     -22.2057      2.00000
     50     -22.2037      2.00000
     51     -20.7038      2.00000
     52     -20.7017      2.00000
     53     -20.4643      2.00000
     54     -20.4600      2.00000
     55     -20.4408      2.00000
     56     -20.4386      2.00000
     57     -20.3944      2.00000
     58     -20.3901      2.00000
     59     -20.3445      2.00000
     60     -20.3429      2.00000
     61     -20.0258      2.00000
     62     -20.0218      2.00000
     63     -18.4772      2.00000
     64     -18.0750      2.00000
     65     -17.1982      2.00000
     66     -16.7858      2.00000
     67     -16.7229      2.00000
     68     -15.9603      2.00000
     69     -15.9164      2.00000
     70     -15.8728      2.00000
     71     -15.6031      2.00000
     72     -15.3907      2.00000
     73     -15.3589      2.00000
     74     -15.3558      2.00000
     75     -15.3447      2.00000
     76     -15.2238      2.00000
     77     -14.8248      2.00000
     78     -14.8210      2.00000
     79     -14.7931      2.00000
     80     -14.7889      2.00000
     81     -14.7617      2.00000
     82     -14.7557      2.00000
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    316       2.8060      0.00000
    317       2.8858      0.00000
    318       2.9079      0.00000
    319       2.9184      0.00000
    320       3.0055      0.00000
    321       3.0277      0.00000
    322       3.0932      0.00000
    323       3.1182      0.00000
    324       3.1202      0.00000
    325       3.1335      0.00000
    326       3.1374      0.00000
    327       3.1971      0.00000
    328       3.2417      0.00000
    329       3.3171      0.00000
    330       3.3826      0.00000
    331       3.3995      0.00000
    332       3.4373      0.00000
    333       3.4430      0.00000
    334       3.5237      0.00000
    335       3.5603      0.00000
    336       3.5992      0.00000
    337       3.6093      0.00000
    338       3.6300      0.00000
    339       3.7003      0.00000
    340       3.7377      0.00000
    341       3.7453      0.00000
    342       3.7751      0.00000
    343       3.8088      0.00000
    344       3.8596      0.00000
    345       3.8680      0.00000
    346       3.9860      0.00000
    347       3.9930      0.00000
    348       4.0174      0.00000
    349       4.0545      0.00000
    350       4.0651      0.00000
    351       4.0942      0.00000
    352       4.1050      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.645  -0.294  -0.000  -0.001   0.003  -0.000  -0.001   0.003
 -0.294  -1.866  -0.000  -0.002   0.005  -0.000  -0.002   0.005
 -0.000  -0.000 -17.257   0.000   0.000 -16.993   0.000   0.000
 -0.001  -0.002   0.000 -17.274  -0.001   0.000 -17.009  -0.001
  0.003   0.005   0.000  -0.001 -17.278   0.000  -0.001 -17.013
 -0.000  -0.000 -16.993   0.000   0.000 -16.726   0.000   0.000
 -0.001  -0.002   0.000 -17.009  -0.001   0.000 -16.741  -0.001
  0.003   0.005   0.000  -0.001 -17.013   0.000  -0.001 -16.745
  0.000   0.000   0.004   0.000  -0.000   0.004   0.000  -0.000
  0.000   0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000   0.000   0.004  -0.001   0.000   0.004  -0.001
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.026   0.073   0.000   0.027  -0.074   0.000   0.000   0.002   0.001   0.006
 -0.007   0.190   0.000   0.064  -0.211   0.000  -0.048   0.167   0.000   0.000  -0.011  -0.007  -0.020
  0.000   0.000   4.111   0.000   0.000  -1.969   0.000   0.000  -0.080   0.066   0.000   0.000   0.000
 -0.026   0.064   0.000   2.674  -0.212   0.000  -0.738   0.195   0.000   0.000  -0.006  -0.025  -0.044
  0.073  -0.211   0.000  -0.212   2.474   0.000   0.195  -0.577   0.000   0.000   0.029  -0.019   0.004
  0.000   0.000  -1.969   0.000   0.000   1.843   0.000   0.000   0.066  -0.056   0.000   0.000   0.000
  0.027  -0.048   0.000  -0.738   0.195   0.000   0.812  -0.178   0.000   0.000   0.009   0.016   0.039
 -0.074   0.167   0.000   0.195  -0.577   0.000  -0.178   0.687   0.000   0.000  -0.022   0.018  -0.010
  0.000   0.000  -0.080   0.000   0.000   0.066   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.066   0.000   0.000  -0.056   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.006   0.029   0.000   0.009  -0.022   0.000   0.000   0.002  -0.001   0.002
  0.001  -0.007   0.000  -0.025  -0.019   0.000   0.016   0.018   0.000   0.000  -0.001   0.003   0.001
  0.006  -0.020   0.000  -0.044   0.004   0.000   0.039  -0.010   0.000   0.000   0.002   0.001   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196082
  Edisp (eV):   -8.36191

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   90900.05203 89407.42203************     0.00000    -0.00000   107.26844
  Hartree 99979.41693 99170.15731-87801.23237    -0.00000    -0.00000   167.08187
  E(xc)   -2500.58762 -2504.13183 -2503.97489     0.00000     0.00000     0.94859
  Local  ************************181291.93751    -0.00000     0.00000  -265.76218
  n-local  -661.53418  -676.43119  -673.67369    -0.00000    -0.00000    -9.62598
  augment   147.78122   160.95174   161.24479     0.00000     0.00000    -1.67211
  Kinetic 10089.00939 10309.15433 10271.30556    -0.00000     0.00000     0.76554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.55392    -8.85029    -7.08760    -0.00000     0.00000     0.42175
  -------------------------------------------------------------------------------------
  Total       0.57855     2.87438    -9.16962     0.00000     0.00000    -0.57407
  in kB       0.25158     1.24990    -3.98734     0.00000     0.00000    -0.24963
  external pressure =       -0.83 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.157E+03 0.180E-11 0.895E+03   -.155E+03 -.453E-11 -.896E+03   -.189E+01 0.000E+00 0.669E+00   -.999E-01 -.445E-13 -.303E-01
   -.151E+03 -.906E-12 -.549E+02   0.151E+03 -.354E-11 0.513E+02   0.716E+00 0.000E+00 0.353E+01   0.156E-01 -.309E-12 -.200E+00
   0.713E+02 -.716E+02 0.152E+03   -.711E+02 0.710E+02 -.155E+03   -.893E-01 0.485E+00 0.292E+01   -.348E-02 0.700E-01 -.255E+00
   0.713E+02 0.716E+02 0.152E+03   -.711E+02 -.710E+02 -.155E+03   -.893E-01 -.485E+00 0.292E+01   -.348E-02 -.700E-01 -.255E+00
   -.124E+03 0.130E-11 0.223E+02   0.125E+03 -.109E-11 -.241E+02   -.448E+00 0.000E+00 0.178E+01   -.114E-01 0.905E-12 -.198E+00
   0.144E+03 -.280E-11 0.974E+03   -.142E+03 -.155E-11 -.976E+03   -.240E+01 0.000E+00 0.174E+01   0.148E+00 -.353E-12 -.170E+00
   -.628E+02 -.975E+02 0.827E+03   0.635E+02 0.978E+02 -.830E+03   -.740E+00 0.390E-01 0.262E+01   0.167E+00 -.166E+00 -.132E+00
   -.628E+02 0.975E+02 0.827E+03   0.635E+02 -.978E+02 -.830E+03   -.740E+00 -.390E-01 0.262E+01   0.167E+00 0.166E+00 -.132E+00
   0.250E+01 0.326E+01 0.845E+02   -.291E+01 -.327E+01 -.861E+02   0.409E+00 -.568E-01 0.135E+01   -.438E-02 0.248E-01 -.225E-01
   0.250E+01 -.326E+01 0.845E+02   -.291E+01 0.327E+01 -.861E+02   0.409E+00 0.568E-01 0.135E+01   -.438E-02 -.248E-01 -.225E-01
   0.119E+02 0.151E+02 -.219E+03   -.120E+02 -.142E+02 0.218E+03   0.102E+00 -.970E+00 0.962E+00   -.545E-02 0.302E-01 -.279E-01
   0.119E+02 -.151E+02 -.219E+03   -.120E+02 0.142E+02 0.218E+03   0.102E+00 0.970E+00 0.962E+00   -.545E-02 -.302E-01 -.279E-01
   0.135E+02 -.887E-13 -.219E+03   -.131E+02 0.434E-13 0.218E+03   -.138E+00 0.000E+00 0.279E+00   -.433E-02 0.270E-12 -.827E-02
   0.281E+02 0.597E-12 -.281E+03   -.287E+02 -.127E-12 0.279E+03   0.524E+00 0.000E+00 0.176E+01   0.221E-01 -.183E-12 -.435E-01
   -.128E+01 -.145E+02 -.171E+03   0.165E+01 0.141E+02 0.172E+03   -.438E+00 0.291E+00 -.106E+01   0.345E-02 0.189E-01 -.216E-01
   -.128E+01 0.145E+02 -.171E+03   0.165E+01 -.141E+02 0.172E+03   -.438E+00 -.291E+00 -.106E+01   0.345E-02 -.189E-01 -.216E-01
   0.128E+02 0.318E+02 -.341E+03   -.101E+02 -.321E+02 0.333E+03   -.278E+01 0.423E+00 0.752E+01   -.117E-01 0.371E-01 -.931E-01
   0.128E+02 -.318E+02 -.341E+03   -.101E+02 0.321E+02 0.333E+03   -.278E+01 -.423E+00 0.752E+01   -.117E-01 -.371E-01 -.931E-01
   0.264E+02 -.129E+02 -.377E+03   -.237E+02 0.144E+02 0.374E+03   -.256E+01 -.170E+01 0.290E+01   0.265E-01 0.754E-01 -.126E+00
   0.264E+02 0.129E+02 -.377E+03   -.237E+02 -.144E+02 0.374E+03   -.256E+01 0.170E+01 0.290E+01   0.265E-01 -.754E-01 -.126E+00
   0.412E+01 0.408E+01 0.729E+03   -.453E+01 -.337E+01 -.734E+03   0.453E+00 0.792E-01 0.435E+01   -.152E-01 -.926E-01 0.126E-01
   0.412E+01 -.408E+01 0.729E+03   -.453E+01 0.337E+01 -.734E+03   0.453E+00 -.792E-01 0.435E+01   -.152E-01 0.926E-01 0.126E-01
   -.272E+01 0.415E+02 0.678E+03   0.250E+01 -.406E+02 -.681E+03   0.563E+00 -.816E+00 0.284E+01   0.216E-01 -.232E-01 -.195E+00
   -.272E+01 -.415E+02 0.678E+03   0.250E+01 0.406E+02 -.681E+03   0.563E+00 0.816E+00 0.284E+01   0.216E-01 0.232E-01 -.195E+00
   0.995E+02 -.171E-11 0.227E+02   -.994E+02 -.915E-12 -.229E+02   -.145E+00 0.000E+00 0.315E+00   -.512E-02 -.639E-12 -.132E+00
   -.447E+02 -.368E-11 -.720E+03   0.452E+02 0.278E-11 0.720E+03   -.604E+00 0.000E+00 -.225E+00   -.361E-01 -.824E-12 -.533E-01
   -.458E+02 -.948E+02 -.182E+03   0.460E+02 0.948E+02 0.181E+03   -.159E+00 0.146E+00 0.975E+00   0.216E-01 0.283E-01 -.122E+00
   -.458E+02 0.948E+02 -.182E+03   0.460E+02 -.948E+02 0.181E+03   -.159E+00 -.146E+00 0.975E+00   0.216E-01 -.283E-01 -.122E+00
   0.514E+02 0.109E-11 0.225E+03   -.497E+02 -.869E-11 -.229E+03   -.189E+01 0.000E+00 0.429E+01   -.220E-01 0.438E-12 -.137E+00
   0.151E+02 -.162E-11 0.642E+03   -.156E+02 -.166E-11 -.643E+03   0.567E+00 0.000E+00 0.834E+00   0.459E-03 0.202E-12 -.126E+00
   -.245E+01 -.718E+02 0.337E+03   0.195E+01 0.719E+02 -.338E+03   0.524E+00 0.638E-02 0.107E+01   -.350E-01 -.841E-01 -.128E+00
   -.245E+01 0.718E+02 0.337E+03   0.195E+01 -.719E+02 -.338E+03   0.524E+00 -.638E-02 0.107E+01   -.350E-01 0.841E-01 -.128E+00
   -.178E+02 -.199E+03 -.811E+03   0.181E+02 0.225E+03 0.844E+03   -.400E+00 -.259E+02 -.330E+02   0.929E-02 0.662E-01 -.581E-01
   -.178E+02 0.199E+03 -.811E+03   0.181E+02 -.225E+03 0.844E+03   -.400E+00 0.259E+02 -.330E+02   0.929E-02 -.662E-01 -.581E-01
   -.407E+02 0.272E+03 -.609E+03   0.421E+02 -.306E+03 0.628E+03   -.123E+01 0.340E+02 -.192E+02   -.362E-01 0.625E-01 -.789E-01
   -.407E+02 -.272E+03 -.609E+03   0.421E+02 0.306E+03 0.628E+03   -.123E+01 -.340E+02 -.192E+02   -.362E-01 -.625E-01 -.789E-01
   0.258E+03 -.366E+01 -.273E+03   -.297E+03 0.103E+02 0.260E+03   0.393E+02 -.676E+01 0.130E+02   -.584E-02 0.331E-01 -.966E-01
   0.258E+03 0.366E+01 -.273E+03   -.297E+03 -.103E+02 0.260E+03   0.393E+02 0.676E+01 0.130E+02   -.584E-02 -.331E-01 -.966E-01
   -.529E+02 -.167E+03 -.625E+03   0.655E+02 0.190E+03 0.642E+03   -.126E+02 -.239E+02 -.173E+02   -.272E-01 0.185E-01 -.502E-01
   -.529E+02 0.167E+03 -.625E+03   0.655E+02 -.190E+03 0.642E+03   -.126E+02 0.239E+02 -.173E+02   -.272E-01 -.185E-01 -.502E-01
   -.476E+02 0.194E+03 -.565E+03   0.595E+02 -.229E+03 0.575E+03   -.121E+02 0.344E+02 -.951E+01   0.759E-01 0.690E-01 -.182E+00
   -.476E+02 -.194E+03 -.565E+03   0.595E+02 0.229E+03 0.575E+03   -.121E+02 -.344E+02 -.951E+01   0.759E-01 -.690E-01 -.182E+00
   0.264E+03 0.984E+01 -.283E+03   -.304E+03 -.130E+02 0.266E+03   0.401E+02 0.309E+01 0.170E+02   0.504E-02 0.613E-01 -.132E+00
   0.264E+03 -.984E+01 -.283E+03   -.304E+03 0.130E+02 0.266E+03   0.401E+02 -.309E+01 0.170E+02   0.504E-02 -.613E-01 -.132E+00
   -.128E+03 -.142E+02 0.929E+02   0.153E+03 0.183E+02 -.141E+03   -.249E+02 -.437E+01 0.483E+02   -.213E-01 0.372E-01 -.998E-01
   -.128E+03 0.142E+02 0.929E+02   0.153E+03 -.183E+02 -.141E+03   -.249E+02 0.437E+01 0.483E+02   -.213E-01 -.372E-01 -.998E-01
   -.155E+03 -.419E+02 0.299E+02   0.184E+03 0.492E+02 -.716E+02   -.283E+02 -.719E+01 0.420E+02   0.258E-01 0.654E-01 -.993E-01
   -.155E+03 0.419E+02 0.299E+02   0.184E+03 -.492E+02 -.716E+02   -.283E+02 0.719E+01 0.420E+02   0.258E-01 -.654E-01 -.993E-01
   0.105E+03 0.233E-11 -.532E+03   -.807E+02 -.356E-12 0.549E+03   -.237E+02 0.000E+00 -.159E+02   -.841E-01 -.845E-12 -.240E+00
   0.166E+02 0.841E+02 0.263E+01   -.182E+02 -.451E+02 -.104E+01   0.159E+01 -.391E+02 -.151E+01   -.352E-02 0.410E-01 -.123E+00
   0.166E+02 -.841E+02 0.263E+01   -.182E+02 0.451E+02 -.104E+01   0.159E+01 0.391E+02 -.151E+01   -.352E-02 -.410E-01 -.123E+00
   -.964E+02 -.489E+02 -.774E+03   0.111E+03 0.368E+02 0.805E+03   -.150E+02 0.121E+02 -.309E+02   0.287E-02 0.767E-01 -.528E-01
   -.964E+02 0.489E+02 -.774E+03   0.111E+03 -.368E+02 0.805E+03   -.150E+02 -.121E+02 -.309E+02   0.287E-02 -.767E-01 -.528E-01
   -.116E+03 -.513E+01 -.675E+03   0.118E+03 0.371E+02 0.686E+03   -.180E+01 -.321E+02 -.109E+02   -.718E-02 0.637E-01 -.532E-01
   -.116E+03 0.513E+01 -.675E+03   0.118E+03 -.371E+02 0.686E+03   -.180E+01 0.321E+02 -.109E+02   -.718E-02 -.637E-01 -.532E-01
   -.737E+01 0.433E+02 0.123E+03   -.636E+01 -.309E+02 -.157E+03   0.137E+02 -.125E+02 0.341E+02   0.282E-01 0.632E-01 -.117E+00
   -.737E+01 -.433E+02 0.123E+03   -.636E+01 0.309E+02 -.157E+03   0.137E+02 0.125E+02 0.341E+02   0.282E-01 -.632E-01 -.117E+00
   -.249E+01 0.765E-12 0.544E+03   -.144E+02 -.105E-11 -.586E+03   0.166E+02 0.000E+00 0.421E+02   0.441E-01 -.159E-12 -.623E-01
   0.334E+01 -.265E+03 0.878E+03   -.519E+01 0.308E+03 -.898E+03   0.170E+01 -.430E+02 0.202E+02   0.182E-01 -.202E+00 0.170E-03
   0.334E+01 0.265E+03 0.878E+03   -.519E+01 -.308E+03 -.898E+03   0.170E+01 0.430E+02 0.202E+02   0.182E-01 0.202E+00 0.170E-03
   -.130E+02 0.318E+03 0.687E+03   0.124E+02 -.363E+03 -.683E+03   0.643E+00 0.449E+02 -.388E+01   -.335E-01 -.106E+00 -.342E-01
   -.130E+02 -.318E+03 0.687E+03   0.124E+02 0.363E+03 -.683E+03   0.643E+00 -.449E+02 -.388E+01   -.335E-01 0.106E+00 -.342E-01
   -.223E+03 -.787E+02 0.978E+03   0.260E+03 0.905E+02 -.101E+04   -.371E+02 -.119E+02 0.293E+02   0.783E-01 -.486E-01 -.346E-01
   -.223E+03 0.787E+02 0.978E+03   0.260E+03 -.905E+02 -.101E+04   -.371E+02 0.119E+02 0.293E+02   0.783E-01 0.486E-01 -.346E-01
   0.248E+03 -.562E+02 0.930E+03   -.289E+03 0.674E+02 -.954E+03   0.416E+02 -.112E+02 0.248E+02   -.116E+00 -.750E-01 0.569E-02
   0.248E+03 0.562E+02 0.930E+03   -.289E+03 -.674E+02 -.954E+03   0.416E+02 0.112E+02 0.248E+02   -.116E+00 0.750E-01 0.569E-02
   0.378E+02 0.187E+03 0.993E+03   -.465E+02 -.216E+03 -.103E+04   0.851E+01 0.290E+02 0.365E+02   0.215E-01 0.462E-01 0.560E-01
   0.378E+02 -.187E+03 0.993E+03   -.465E+02 0.216E+03 -.103E+04   0.851E+01 -.290E+02 0.365E+02   0.215E-01 -.462E-01 0.560E-01
   -.228E+03 0.121E+03 0.629E+03   0.268E+03 -.127E+03 -.627E+03   -.403E+02 0.583E+01 -.189E+01   -.147E+00 -.701E-01 -.111E+00
   -.228E+03 -.121E+03 0.629E+03   0.268E+03 0.127E+03 -.627E+03   -.403E+02 -.583E+01 -.189E+01   -.147E+00 0.701E-01 -.111E+00
   -.505E+01 -.192E+03 0.272E+03   0.701E+01 0.216E+03 -.245E+03   -.189E+01 -.244E+02 -.277E+02   -.416E-02 -.312E-01 -.678E-02
   -.505E+01 0.192E+03 0.272E+03   0.701E+01 -.216E+03 -.245E+03   -.189E+01 0.244E+02 -.277E+02   -.416E-02 0.312E-01 -.678E-02
   0.158E+03 0.110E+03 0.296E+03   -.183E+03 -.116E+03 -.265E+03   0.242E+02 0.620E+01 -.307E+02   0.792E-01 -.290E-01 -.226E+00
   0.158E+03 -.110E+03 0.296E+03   -.183E+03 0.116E+03 -.265E+03   0.242E+02 -.620E+01 -.307E+02   0.792E-01 0.290E-01 -.226E+00
   0.136E+02 0.354E-12 -.847E+03   -.433E+02 -.133E-12 0.825E+03   0.295E+02 0.000E+00 0.224E+02   0.163E+00 -.755E-12 0.143E-01
   0.444E+02 -.125E-11 -.810E+03   -.170E+02 0.156E-12 0.821E+03   -.277E+02 0.000E+00 -.103E+02   -.350E-01 0.103E-11 -.236E-01
   -.478E+02 -.453E-12 -.834E+03   0.249E+02 0.157E-12 0.805E+03   0.230E+02 0.000E+00 0.293E+02   -.323E-01 0.105E-11 0.530E-01
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 -----------------------------------------------------------------------------------------------
   0.348E+02 0.518E-10 -.280E+03   0.298E-12 -.469E-12 0.867E-12   -.350E+02 0.000E+00 0.288E+03   0.110E+00 0.161E-11 -.763E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.30924      8.02780      1.08135        -0.026255      0.000000      0.117008
      4.96459      8.02780      5.61320        -0.079265      0.000000     -0.056893
      5.33363     12.94731      4.21895         0.068871      0.044204     -0.040639
      5.33363      3.10829      4.21895         0.068871     -0.044204     -0.040639
      0.58678      0.00000      5.34699         0.051472      0.000000     -0.132807
      3.09936      0.00000      0.73738        -0.128365      0.000000     -0.002928
      2.67455      5.36146      1.57764         0.021666      0.074922     -0.023601
      2.67455     10.69414      1.57764         0.021666     -0.074922     -0.023601
      9.19977     11.78075      3.08757         0.010038      0.006675     -0.256315
      9.19977      4.27485      3.08757         0.010038     -0.006675     -0.256315
      1.06992     11.77310      8.64985        -0.035303     -0.044564      0.076882
      1.06992      4.28250      8.64985        -0.035303      0.044564      0.076882
      8.01608      0.00000      9.00327         0.156747      0.000000     -0.159356
      3.14016      8.02780      9.21730        -0.037250      0.000000      0.060417
      5.82779     12.32503      8.26419        -0.025902     -0.031737     -0.095702
      5.82779      3.73057      8.26419        -0.025902      0.031737     -0.095702
      8.45094     13.37710      7.20012        -0.084035      0.232955     -0.063534
      8.45094      2.67850      7.20012        -0.084035     -0.232955     -0.063534
      3.62229     10.81599      7.55807         0.228431     -0.143645      0.083269
      3.62229      5.23961      7.55807         0.228431      0.143645      0.083269
      9.17072      5.29483      0.57067         0.000837      0.694019      0.126140
      9.17072     10.76077      0.57067         0.000837     -0.694019      0.126140
      4.79449      2.93806      0.79394         0.373570      0.024812     -0.275511
      4.79449     13.11754      0.79394         0.373570     -0.024812     -0.275511
      1.80680      8.02780      5.22534        -0.013291      0.000000      0.050644
      8.11684      8.02780      9.15717        -0.122749      0.000000      0.119452
      2.91869     14.08412      6.38570         0.077086      0.034976     -0.044217
      2.91869      1.97148      6.38570         0.077086     -0.034976     -0.044217
      6.71425      0.00000      4.54626        -0.166901      0.000000      0.396893
      0.23484      0.00000      2.35798         0.033167      0.000000     -0.049189
      5.61453      6.12293      3.40823        -0.010118      0.029169     -0.003651
      5.61453      9.93267      3.40823        -0.010118     -0.029169     -0.003651
      3.92545     11.80120      8.66904        -0.056555      0.108182      0.027037
      3.92545      4.25440      8.66904        -0.056555     -0.108182      0.027037
      8.83915     12.15450      8.00126         0.095179     -0.112947     -0.106286
      8.83915      3.90110      8.00126         0.095179      0.112947     -0.106286
      6.95980     13.36579      7.07561         0.007307     -0.110109      0.066997
      6.95980      2.68981      7.07561         0.007307      0.110109      0.066997
      8.80985     14.56527      8.10788        -0.113376     -0.082008      0.025233
      8.80985      1.49033      8.10788        -0.113376      0.082008      0.025233
      3.96017      9.45003      8.09843        -0.047890     -0.034516     -0.051833
      3.96017      6.60557      8.09843        -0.047890      0.034516     -0.051833
      2.16096     10.88813      7.28596         0.028547     -0.057347     -0.120766
      2.16096      5.16747      7.28596         0.028547      0.057347     -0.120766
      9.13378     13.52781      5.94780         0.018773     -0.253082      0.117953
      9.13378      2.52779      5.94780         0.018773      0.253082      0.117953
      4.49703     11.07604      6.41837        -0.090355      0.174352      0.111794
      4.49703      4.97956      6.41837        -0.090355     -0.174352      0.111794
      1.42091      8.02780      8.17333         0.243591      0.000000     -0.022898
      8.02159     10.99939      4.70055         0.036602     -0.012853     -0.022103
      8.02159      5.05621      4.70055         0.036602      0.012853     -0.022103
      1.63447     13.66915      8.96303        -0.095419      0.044462      0.046190
      1.63447      2.38645      8.96303        -0.095419     -0.044462      0.046190
      6.37238     10.51131      8.94515         0.088711      0.029634     -0.056885
      6.37238      5.54429      8.94515         0.088711     -0.029634     -0.056885
      1.21213     10.87698      4.33738        -0.004290     -0.081687     -0.046793
      1.21213      5.17862      4.33738        -0.004290      0.081687     -0.046793
      3.22074      8.02780      2.24187        -0.279896      0.000000      0.108313
      4.63731      4.31174      0.26363        -0.096877     -0.033252      0.140061
      4.63731     11.74386      0.26363        -0.096877      0.033252      0.140061
      9.18323      3.85003      0.97373         0.069659     -0.025328      0.000349
      9.18323     12.20557      0.97373         0.069659      0.025328      0.000349
      0.75632      5.64425     -0.22942        -0.100140     -0.148064      0.171153
      0.75632     10.41135     -0.22942        -0.100140      0.148064      0.171153
      7.93602      5.70586     -0.10279        -0.016052     -0.099629      0.007430
      7.93602     10.34974     -0.10279        -0.016052      0.099629      0.007430
      4.44603      1.95763     -0.25844        -0.067596      0.032328      0.210771
      4.44603     14.09797     -0.25844        -0.067596     -0.032328      0.210771
      6.22825      2.74432      1.18263        -0.249294     -0.100358      0.098761
      6.22825     13.31128      1.18263        -0.249294      0.100358      0.098761
      9.24886      6.01858      1.96550         0.088481     -0.446658     -0.128837
      9.24886     10.03702      1.96550         0.088481      0.446658     -0.128837
      3.91462      2.72934      2.02027         0.001055     -0.022685     -0.071761
      3.91462     13.32626      2.02027         0.001055      0.022685     -0.071761
      5.04609      8.02780     10.29747         0.000741      0.000000      0.012996
      6.42691      0.00000     10.03608        -0.302584      0.000000      0.251847
     -0.22644      0.00000     10.56884         0.104699      0.000000      0.277121
      1.09470      2.83743      3.13505         0.122786     -0.126631      0.180075
      1.09470     13.21817      3.13505         0.122786      0.126631      0.180075
      6.04060     13.38660      9.98737        -0.025262     -0.142212      0.044557
      6.04060      2.66900      9.98737        -0.025262      0.142212      0.044557
      0.93100     10.62987     10.32960        -0.187199     -0.049892     -0.046185
      0.93100      5.42573     10.32960        -0.187199      0.049892     -0.046185
      7.84698      2.69925      3.10101        -0.094701      0.151088      0.030235
      7.84698     13.35635      3.10101        -0.094701     -0.151088      0.030235
      5.26303      0.00000      7.13140         0.117782      0.000000      0.131041
      1.48094      8.02780      7.16072        -0.083293      0.000000      0.106514
      0.48050      8.02780      8.45719        -0.174536      0.000000     -0.007946
      7.23186     10.50935      4.28237        -0.000626      0.003855     -0.006269
      7.23186      5.54625      4.28237        -0.000626     -0.003855     -0.006269
      8.59501     10.32716      5.10681        -0.020639     -0.073889     -0.081419
      8.59501      5.72844      5.10681        -0.020639      0.073889     -0.081419
      2.23362     13.84720      8.13585         0.034131      0.117874     -0.050615
      2.23362      2.20840      8.13585         0.034131     -0.117874     -0.050615
      0.80913     14.17675      8.73638         0.073380      0.000063      0.019010
      0.80913      1.87885      8.73638         0.073380     -0.000063      0.019010
      7.15553      9.92323      8.80559         0.065133      0.039886      0.065314
      7.15553      6.13237      8.80559         0.065133     -0.039886      0.065314
      5.59547      9.90041      8.89770        -0.008600      0.133456     -0.018157
      5.59547      6.15519      8.89770        -0.008600     -0.133456     -0.018157
      1.36965      9.91344      4.52987        -0.053218      0.126354     -0.040138
      1.36965      6.14216      4.52987        -0.053218     -0.126354     -0.040138
      1.54203     11.35066      5.12000         0.063132      0.055032      0.064246
      1.54203      4.70494      5.12000         0.063132     -0.055032      0.064246
      2.73949      8.02780      3.09651         0.004659      0.000000     -0.112692
      4.15971      8.02780      2.51119         0.142505      0.000000      0.020050
      5.08826      8.02780     11.26949        -0.104488      0.000000      0.062904
      5.98800      8.02780      9.98036         0.094047      0.000000      0.022161
      5.23541      0.00000      8.10057         0.042685      0.000000     -0.116953
     -0.46679      0.00000     11.51306        -0.022516      0.000000     -0.115728
      5.45974      0.00000      9.95868         0.126577      0.000000      0.047436
      0.74995      0.00000     10.52786        -0.188910      0.000000     -0.127119
      1.98393      2.75871      3.52485        -0.058415      0.083919     -0.250424
      1.98393     13.29689      3.52485        -0.058415     -0.083919     -0.250424
      0.95609      2.02808      2.58099        -0.023544     -0.014947      0.063512
      0.95609     14.02752      2.58099        -0.023544      0.014947      0.063512
      5.47358     13.02095     10.68704         0.037877      0.097595      0.116643
      5.47358      3.03465     10.68704         0.037877     -0.097595      0.116643
      6.26207     14.34249     10.20148        -0.068498     -0.007210     -0.165636
      6.26207      1.71311     10.20148        -0.068498      0.007210     -0.165636
      0.04784     10.31783     10.62487         0.065177      0.016348     -0.099694
      0.04784      5.73777     10.62487         0.065177     -0.016348     -0.099694
      1.52620      9.82740     10.47777         0.062310      0.032758     -0.044677
      1.52620      6.22820     10.47777         0.062310     -0.032758     -0.044677
      8.32503      1.86427      2.93547         0.085759     -0.189828      0.005312
      8.32503     14.19133      2.93547         0.085759      0.189828      0.005312
      7.21742      2.76166      2.28150         0.044824      0.015577      0.003720
      7.21742     13.29394      2.28150         0.044824     -0.015577      0.003720
      6.15097      0.00000      5.76132         0.205113      0.000000     -0.271836
      4.32534      0.00000      6.82584        -0.064321      0.000000      0.009559
 -----------------------------------------------------------------------------------
    total drift:                               -0.020221      0.000000     -0.036464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -665.9535930993 eV

  energy  without entropy=     -665.8846396056  energy(sigma->0) =     -665.91911635
 
 d Force = 0.7182670E-01[ 0.140E-01, 0.130E+00]  d Energy = 0.7223704E-01-0.410E-03
 d Force = 0.2169472E+03[ 0.218E+03, 0.216E+03]  d Ewald  = 0.2169518E+03-0.463E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4313197E-01  (-0.1120068E+01)
 number of electron     559.9999807 magnetization 
 augmentation part       34.5995030 magnetization 

  free energy =  -0.657634864291E+03  energy without entropy=  -0.657569983300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2863353E+00  (-0.3108574E+00)
 number of electron     559.9999804 magnetization 
 augmentation part       34.4270215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1875
  0.1875

  free energy =  -0.657921199635E+03  energy without entropy=  -0.657866920740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2490050E+00  (-0.1102762E+00)
 number of electron     559.9999806 magnetization 
 augmentation part       34.6835604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2843
  0.4160  0.1525

  free energy =  -0.657672194623E+03  energy without entropy=  -0.657620703016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2375993E-01  (-0.7454383E-01)
 number of electron     559.9999808 magnetization 
 augmentation part       34.4481881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3903
  0.9375  0.1325  0.1008

  free energy =  -0.657695954556E+03  energy without entropy=  -0.657625859504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3607864E-01  (-0.6443991E-01)
 number of electron     559.9999806 magnetization 
 augmentation part       34.5855537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  1.1247  1.1247  0.1239  0.0966

  free energy =  -0.657659875911E+03  energy without entropy=  -0.657596496591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1834395E-02  (-0.2196298E-01)
 number of electron     559.9999807 magnetization 
 augmentation part       34.5909017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  1.4684  1.0427  0.5299  0.1223  0.0962

  free energy =  -0.657661710306E+03  energy without entropy=  -0.657596056837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7008158E-02  (-0.7365524E-02)
 number of electron     559.9999807 magnetization 
 augmentation part       34.5828610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7316
  2.0619  0.9533  0.7229  0.4329  0.1222  0.0963

  free energy =  -0.657654702148E+03  energy without entropy=  -0.657587105807E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.3068822E-03  (-0.1381109E-03)
 number of electron     559.9999807 magnetization 
 augmentation part       34.5828610 magnetization 

  free energy =  -0.657655009031E+03  energy without entropy=  -0.657587194123E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3371       2 -39.3220       3 -38.5687       4 -38.5687       5 -39.1507
       6 -37.6121       7 -37.3258       8 -37.3258       9 -42.0864      10 -42.0864
      11 -44.9378      12 -44.9378      13 -45.0660      14 -44.3965      15 -44.9931
      16 -44.9931      17-100.0503      18-100.0503      19-100.1162      20-100.1162
      21 -96.1873      22 -96.1873      23 -96.2005      24 -96.2005      25 -97.5161
      26 -98.5241      27 -97.1420      28 -97.1420      29 -98.4584      30 -96.2543
      31 -96.0923      32 -96.0923      33 -79.7036      34 -79.7036      35 -79.8220
      36 -79.8220      37 -79.8270      38 -79.8270      39 -79.9845      40 -79.9845
      41 -79.8585      42 -79.8585      43 -79.9362      44 -79.9362      45 -79.1342
      46 -79.1342      47 -79.4075      48 -79.4075      49 -79.6454      50 -78.5284
      51 -78.5284      52 -80.0283      53 -80.0283      54 -80.5518      55 -80.5518
      56 -78.8266      57 -78.8266      58 -77.5781      59 -75.9063      60 -75.9063
      61 -76.0935      62 -76.0935      63 -75.8639      64 -75.8639      65 -75.8553
      66 -75.8553      67 -75.8727      68 -75.8727      69 -76.1416      70 -76.1416
      71 -75.9931      72 -75.9931      73 -75.9637      74 -75.9637      75 -80.8540
      76 -79.8745      77 -82.0950      78 -78.4553      79 -78.4553      80 -81.2193
      81 -81.2193      82 -81.2432      83 -81.2432      84 -77.5579      85 -77.5579
      86 -79.5398      87 -42.4978      88 -43.1779      89 -41.2490      90 -41.2490
      91 -42.6912      92 -42.6912      93 -42.4734      94 -42.4734      95 -43.6408
      96 -43.6408      97 -43.8645      98 -43.8645      99 -44.0198     100 -44.0198
     101 -42.1346     102 -42.1346     103 -42.7742     104 -42.7742     105 -41.6090
     106 -41.3502     107 -44.6506     108 -44.1441     109 -43.9738     110 -45.9170
     111 -44.7480     112 -45.7588     113 -42.4183     114 -42.4183     115 -41.6781
     116 -41.6781     117 -45.1904     118 -45.1904     119 -44.2298     120 -44.2298
     121 -44.8720     122 -44.8720     123 -44.0390     124 -44.0390     125 -41.4961
     126 -41.4961     127 -40.1035     128 -40.1035     129 -41.6690     130 -42.7658
 
 
 
 E-fermi :  -2.1035     XC(G=0):  -4.2240     alpha+bet : -3.1975

 Fermi energy:        -2.1035049260

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0453      2.00000
      2     -31.8684      2.00000
      3     -31.2886      2.00000
      4     -31.2886      2.00000
      5     -30.3343      2.00000
      6     -30.0625      2.00000
      7     -30.0618      2.00000
      8     -30.0510      2.00000
      9     -28.5864      2.00000
     10     -28.5796      2.00000
     11     -28.4321      2.00000
     12     -28.4261      2.00000
     13     -26.7360      2.00000
     14     -25.8542      2.00000
     15     -25.8036      2.00000
     16     -25.7085      2.00000
     17     -25.7067      2.00000
     18     -25.4730      2.00000
     19     -25.2090      2.00000
     20     -25.1702      2.00000
     21     -24.6983      2.00000
     22     -24.6899      2.00000
     23     -24.6078      2.00000
     24     -24.6056      2.00000
     25     -24.6006      2.00000
     26     -24.5983      2.00000
     27     -24.5914      2.00000
     28     -24.5850      2.00000
     29     -24.3852      2.00000
     30     -24.3776      2.00000
     31     -24.3481      2.00000
     32     -24.2705      2.00000
     33     -24.2699      2.00000
     34     -24.2464      2.00000
     35     -24.2390      2.00000
     36     -24.1667      2.00000
     37     -24.1585      2.00000
     38     -24.1500      2.00000
     39     -24.1187      2.00000
     40     -24.1018      2.00000
     41     -23.8796      2.00000
     42     -23.5365      2.00000
     43     -23.5323      2.00000
     44     -23.1199      2.00000
     45     -23.1194      2.00000
     46     -23.0734      2.00000
     47     -23.0704      2.00000
     48     -22.3334      2.00000
     49     -22.2333      2.00000
     50     -22.2313      2.00000
     51     -20.6876      2.00000
     52     -20.6856      2.00000
     53     -20.4813      2.00000
     54     -20.4770      2.00000
     55     -20.4740      2.00000
     56     -20.4717      2.00000
     57     -20.4205      2.00000
     58     -20.4165      2.00000
     59     -20.2835      2.00000
     60     -20.2823      2.00000
     61     -20.0702      2.00000
     62     -20.0664      2.00000
     63     -18.5439      2.00000
     64     -18.0669      2.00000
     65     -17.1735      2.00000
     66     -16.7738      2.00000
     67     -16.7108      2.00000
     68     -15.9630      2.00000
     69     -15.9319      2.00000
     70     -15.8755      2.00000
     71     -15.5995      2.00000
     72     -15.3969      2.00000
     73     -15.3632      2.00000
     74     -15.3532      2.00000
     75     -15.3423      2.00000
     76     -15.2318      2.00000
     77     -14.8197      2.00000
     78     -14.8163      2.00000
     79     -14.7867      2.00000
     80     -14.7824      2.00000
     81     -14.7576      2.00000
     82     -14.7516      2.00000
     83     -14.6252      2.00000
     84     -14.4505      2.00000
     85     -14.3630      2.00000
     86     -14.3185      2.00000
     87     -14.1765      2.00000
     88     -13.9475      2.00000
     89     -13.9124      2.00000
     90     -13.8114      2.00000
     91     -13.7937      2.00000
     92     -13.7043      2.00000
     93     -13.6291      2.00000
     94     -13.6278      2.00000
     95     -13.5968      2.00000
     96     -13.5950      2.00000
     97     -13.5759      2.00000
     98     -13.5654      2.00000
     99     -13.5419      2.00000
    100     -13.5363      2.00000
    101     -13.4825      2.00000
    102     -13.3814      2.00000
    103     -13.3669      2.00000
    104     -13.3348      2.00000
    105     -13.0533      2.00000
    106     -12.9751      2.00000
    107     -12.5016      2.00000
    108     -12.3528      2.00000
    109     -12.3208      2.00000
    110     -12.2746      2.00000
    111     -12.2399      2.00000
    112     -12.1510      2.00000
    113     -12.0447      2.00000
    114     -11.9176      2.00000
    115     -11.9114      2.00000
    116     -11.7905      2.00000
    117     -11.7286      2.00000
    118     -11.7018      2.00000
    119     -11.6914      2.00000
    120     -11.4869      2.00000
    121     -11.3665      2.00000
    122     -11.2793      2.00000
    123     -11.1731      2.00000
    124     -11.1597      2.00000
    125     -11.0497      2.00000
    126     -11.0370      2.00000
    127     -11.0283      2.00000
    128     -11.0194      2.00000
    129     -11.0007      2.00000
    130     -10.9528      2.00000
    131     -10.9150      2.00000
    132     -10.8903      2.00000
    133     -10.7433      2.00000
    134     -10.7349      2.00000
    135     -10.6320      2.00000
    136     -10.6248      2.00000
    137     -10.3660      2.00000
    138     -10.3253      2.00000
    139     -10.2491      2.00000
    140     -10.0775      2.00000
    141     -10.0590      2.00000
    142     -10.0578      2.00000
    143     -10.0527      2.00000
    144      -9.6959      2.00000
    145      -9.6628      2.00000
    146      -9.6126      2.00000
    147      -9.5030      2.00000
    148      -9.4959      2.00000
    149      -9.1364      2.00000
    150      -9.1348      2.00000
    151      -8.8976      2.00000
    152      -8.8288      2.00000
    153      -8.8202      2.00000
    154      -8.7360      2.00000
    155      -8.7235      2.00000
    156      -8.6431      2.00000
    157      -8.5827      2.00000
    158      -8.5313      2.00000
    159      -8.4748      2.00000
    160      -8.4615      2.00000
    161      -8.4482      2.00000
    162      -8.2949      2.00000
    163      -8.2807      2.00000
    164      -8.2645      2.00000
    165      -8.2326      2.00000
    166      -8.2188      2.00000
    167      -8.1835      2.00000
    168      -8.1161      2.00000
    169      -8.0992      2.00000
    170      -8.0698      2.00000
    171      -8.0506      2.00000
    172      -8.0169      2.00000
    173      -7.9991      2.00000
    174      -7.9610      2.00000
    175      -7.9500      2.00000
    176      -7.9333      2.00000
    177      -7.8824      2.00000
    178      -7.8599      2.00000
    179      -7.8218      2.00000
    180      -7.6820      2.00000
    181      -7.6634      2.00000
    182      -7.6487      2.00000
    183      -7.6101      2.00000
    184      -7.5586      2.00000
    185      -7.5527      2.00000
    186      -7.4736      2.00000
    187      -7.4715      2.00000
    188      -7.4333      2.00000
    189      -7.4308      2.00000
    190      -7.3874      2.00000
    191      -7.3806      2.00000
    192      -7.3734      2.00000
    193      -7.3317      2.00000
    194      -7.3122      2.00000
    195      -7.2971      2.00000
    196      -7.2946      2.00000
    197      -7.2404      2.00000
    198      -7.2347      2.00000
    199      -7.2074      2.00000
    200      -6.6901      2.00000
    201      -6.6043      2.00000
    202      -6.5651      2.00000
    203      -6.5605      2.00000
    204      -6.5524      2.00000
    205      -6.5497      2.00000
    206      -6.4394      2.00000
    207      -6.4291      2.00000
    208      -6.3778      2.00000
    209      -6.2792      2.00000
    210      -6.2682      2.00000
    211      -6.2434      2.00000
    212      -6.1915      2.00000
    213      -6.1171      2.00000
    214      -6.1011      2.00000
    215      -6.0905      2.00000
    216      -6.0487      2.00000
    217      -6.0400      2.00000
    218      -6.0245      2.00000
    219      -6.0236      2.00000
    220      -5.9695      2.00000
    221      -5.8945      2.00000
    222      -5.7602      2.00000
    223      -5.6805      2.00000
    224      -5.6033      2.00000
    225      -5.5662      2.00000
    226      -5.4089      2.00000
    227      -5.3952      2.00000
    228      -5.3216      2.00000
    229      -5.2907      2.00000
    230      -5.2329      2.00000
    231      -5.1815      2.00000
    232      -5.1463      2.00000
    233      -5.1016      2.00000
    234      -5.0529      2.00000
    235      -5.0460      2.00000
    236      -4.8175      2.00000
    237      -4.7734      2.00000
    238      -4.7231      2.00000
    239      -4.7005      2.00000
    240      -4.6789      2.00000
    241      -4.5396      2.00000
    242      -4.4994      2.00000
    243      -4.4982      2.00000
    244      -4.4610      2.00000
    245      -4.4548      2.00000
    246      -4.4118      2.00000
    247      -4.3459      2.00000
    248      -4.3270      2.00000
    249      -4.2833      2.00000
    250      -4.2616      2.00000
    251      -4.2238      2.00000
    252      -4.1750      2.00000
    253      -4.1195      2.00000
    254      -4.1083      2.00000
    255      -4.1035      2.00000
    256      -4.0730      2.00000
    257      -4.0442      2.00000
    258      -4.0404      2.00000
    259      -4.0020      2.00000
    260      -3.9699      2.00000
    261      -3.9345      2.00000
    262      -3.8898      2.00000
    263      -3.8336      2.00000
    264      -3.8255      2.00000
    265      -3.7854      2.00000
    266      -3.7583      2.00000
    267      -3.7078      2.00000
    268      -3.6017      2.00000
    269      -2.5931      2.00000
    270      -2.5515      2.00000
    271      -2.3434      2.00000
    272      -2.3386      2.00000
    273      -2.2957      2.00000
    274      -2.2870      2.00000
    275      -2.2439      1.99993
    276      -2.2395      1.99988
    277      -2.1870      1.98185
    278      -2.1827      1.97496
    279      -2.1735      1.95241
    280      -2.1252      1.46051
    281      -2.1121      1.19100
    282      -1.3978      0.00000
    283      -0.6414      0.00000
    284      -0.2831      0.00000
    285      -0.0162      0.00000
    286       0.2353      0.00000
    287       0.2424      0.00000
    288       0.4356      0.00000
    289       0.6969      0.00000
    290       0.9234      0.00000
    291       0.9711      0.00000
    292       1.0413      0.00000
    293       1.1202      0.00000
    294       1.4600      0.00000
    295       1.5958      0.00000
    296       1.6493      0.00000
    297       1.8807      0.00000
    298       1.9097      0.00000
    299       1.9458      0.00000
    300       1.9793      0.00000
    301       2.0449      0.00000
    302       2.0542      0.00000
    303       2.1392      0.00000
    304       2.1531      0.00000
    305       2.2401      0.00000
    306       2.3178      0.00000
    307       2.3532      0.00000
    308       2.3886      0.00000
    309       2.4607      0.00000
    310       2.5295      0.00000
    311       2.5400      0.00000
    312       2.5782      0.00000
    313       2.7117      0.00000
    314       2.7167      0.00000
    315       2.7459      0.00000
    316       2.8326      0.00000
    317       2.9538      0.00000
    318       2.9558      0.00000
    319       2.9921      0.00000
    320       3.0021      0.00000
    321       3.0363      0.00000
    322       3.0788      0.00000
    323       3.1230      0.00000
    324       3.1441      0.00000
    325       3.2008      0.00000
    326       3.2520      0.00000
    327       3.2757      0.00000
    328       3.2923      0.00000
    329       3.3108      0.00000
    330       3.3607      0.00000
    331       3.4391      0.00000
    332       3.4511      0.00000
    333       3.4673      0.00000
    334       3.4968      0.00000
    335       3.6156      0.00000
    336       3.6227      0.00000
    337       3.6516      0.00000
    338       3.7105      0.00000
    339       3.7235      0.00000
    340       3.7761      0.00000
    341       3.7873      0.00000
    342       3.8414      0.00000
    343       3.8681      0.00000
    344       3.9090      0.00000
    345       3.9115      0.00000
    346       3.9397      0.00000
    347       3.9685      0.00000
    348       3.9970      0.00000
    349       4.0754      0.00000
    350       4.0763      0.00000
    351       4.1437      0.00000
    352       4.2135      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0453      2.00000
      2     -31.8684      2.00000
      3     -31.2886      2.00000
      4     -31.2886      2.00000
      5     -30.3343      2.00000
      6     -30.0625      2.00000
      7     -30.0618      2.00000
      8     -30.0510      2.00000
      9     -28.5862      2.00000
     10     -28.5793      2.00000
     11     -28.4324      2.00000
     12     -28.4263      2.00000
     13     -26.7360      2.00000
     14     -25.8542      2.00000
     15     -25.8036      2.00000
     16     -25.7085      2.00000
     17     -25.7067      2.00000
     18     -25.4730      2.00000
     19     -25.2091      2.00000
     20     -25.1702      2.00000
     21     -24.6983      2.00000
     22     -24.6894      2.00000
     23     -24.6106      2.00000
     24     -24.6084      2.00000
     25     -24.5977      2.00000
     26     -24.5955      2.00000
     27     -24.5921      2.00000
     28     -24.5861      2.00000
     29     -24.3784      2.00000
     30     -24.3755      2.00000
     31     -24.3528      2.00000
     32     -24.2692      2.00000
     33     -24.2688      2.00000
     34     -24.2480      2.00000
     35     -24.2400      2.00000
     36     -24.1679      2.00000
     37     -24.1599      2.00000
     38     -24.1494      2.00000
     39     -24.1189      2.00000
     40     -24.1019      2.00000
     41     -23.8796      2.00000
     42     -23.5365      2.00000
     43     -23.5324      2.00000
     44     -23.1198      2.00000
     45     -23.1193      2.00000
     46     -23.0741      2.00000
     47     -23.0711      2.00000
     48     -22.3334      2.00000
     49     -22.2323      2.00000
     50     -22.2304      2.00000
     51     -20.6876      2.00000
     52     -20.6856      2.00000
     53     -20.4824      2.00000
     54     -20.4786      2.00000
     55     -20.4727      2.00000
     56     -20.4698      2.00000
     57     -20.4209      2.00000
     58     -20.4170      2.00000
     59     -20.2839      2.00000
     60     -20.2827      2.00000
     61     -20.0701      2.00000
     62     -20.0664      2.00000
     63     -18.5439      2.00000
     64     -18.0670      2.00000
     65     -17.1736      2.00000
     66     -16.7739      2.00000
     67     -16.7107      2.00000
     68     -15.9629      2.00000
     69     -15.9317      2.00000
     70     -15.8754      2.00000
     71     -15.5994      2.00000
     72     -15.3965      2.00000
     73     -15.3644      2.00000
     74     -15.3530      2.00000
     75     -15.3422      2.00000
     76     -15.2325      2.00000
     77     -14.8185      2.00000
     78     -14.8157      2.00000
     79     -14.7860      2.00000
     80     -14.7820      2.00000
     81     -14.7574      2.00000
     82     -14.7515      2.00000
     83     -14.6254      2.00000
     84     -14.4448      2.00000
     85     -14.3711      2.00000
     86     -14.3122      2.00000
     87     -14.1788      2.00000
     88     -13.9538      2.00000
     89     -13.9124      2.00000
     90     -13.8119      2.00000
     91     -13.7938      2.00000
     92     -13.7052      2.00000
     93     -13.6291      2.00000
     94     -13.6287      2.00000
     95     -13.5960      2.00000
     96     -13.5940      2.00000
     97     -13.5827      2.00000
     98     -13.5600      2.00000
     99     -13.5414      2.00000
    100     -13.5351      2.00000
    101     -13.4838      2.00000
    102     -13.3924      2.00000
    103     -13.3718      2.00000
    104     -13.3296      2.00000
    105     -13.0430      2.00000
    106     -12.9456      2.00000
    107     -12.4917      2.00000
    108     -12.3607      2.00000
    109     -12.3470      2.00000
    110     -12.3031      2.00000
    111     -12.2485      2.00000
    112     -12.1484      2.00000
    113     -12.0505      2.00000
    114     -11.9007      2.00000
    115     -11.8361      2.00000
    116     -11.7823      2.00000
    117     -11.7746      2.00000
    118     -11.7314      2.00000
    119     -11.6944      2.00000
    120     -11.4832      2.00000
    121     -11.3652      2.00000
    122     -11.2827      2.00000
    123     -11.1721      2.00000
    124     -11.1486      2.00000
    125     -11.0437      2.00000
    126     -11.0310      2.00000
    127     -11.0224      2.00000
    128     -10.9946      2.00000
    129     -10.9914      2.00000
    130     -10.9180      2.00000
    131     -10.8976      2.00000
    132     -10.8789      2.00000
    133     -10.7694      2.00000
    134     -10.7545      2.00000
    135     -10.6901      2.00000
    136     -10.6742      2.00000
    137     -10.3644      2.00000
    138     -10.3356      2.00000
    139     -10.2491      2.00000
    140     -10.0830      2.00000
    141     -10.0622      2.00000
    142     -10.0588      2.00000
    143     -10.0545      2.00000
    144      -9.6980      2.00000
    145      -9.6687      2.00000
    146      -9.5823      2.00000
    147      -9.4972      2.00000
    148      -9.4826      2.00000
    149      -9.0480      2.00000
    150      -9.0442      2.00000
    151      -8.9026      2.00000
    152      -8.8694      2.00000
    153      -8.8561      2.00000
    154      -8.7975      2.00000
    155      -8.7431      2.00000
    156      -8.6433      2.00000
    157      -8.6170      2.00000
    158      -8.5414      2.00000
    159      -8.4982      2.00000
    160      -8.4668      2.00000
    161      -8.4619      2.00000
    162      -8.2818      2.00000
    163      -8.2708      2.00000
    164      -8.2500      2.00000
    165      -8.1964      2.00000
    166      -8.1793      2.00000
    167      -8.1360      2.00000
    168      -8.1275      2.00000
    169      -8.1162      2.00000
    170      -8.0772      2.00000
    171      -8.0727      2.00000
    172      -8.0121      2.00000
    173      -8.0034      2.00000
    174      -7.9662      2.00000
    175      -7.9259      2.00000
    176      -7.9163      2.00000
    177      -7.8875      2.00000
    178      -7.8511      2.00000
    179      -7.8354      2.00000
    180      -7.6865      2.00000
    181      -7.6738      2.00000
    182      -7.6480      2.00000
    183      -7.6293      2.00000
    184      -7.5366      2.00000
    185      -7.5134      2.00000
    186      -7.4748      2.00000
    187      -7.4617      2.00000
    188      -7.4321      2.00000
    189      -7.4138      2.00000
    190      -7.4086      2.00000
    191      -7.4049      2.00000
    192      -7.3688      2.00000
    193      -7.3298      2.00000
    194      -7.3217      2.00000
    195      -7.2948      2.00000
    196      -7.2937      2.00000
    197      -7.2459      2.00000
    198      -7.2383      2.00000
    199      -7.2143      2.00000
    200      -6.6783      2.00000
    201      -6.6152      2.00000
    202      -6.5813      2.00000
    203      -6.5689      2.00000
    204      -6.5680      2.00000
    205      -6.5406      2.00000
    206      -6.4739      2.00000
    207      -6.4125      2.00000
    208      -6.3656      2.00000
    209      -6.2638      2.00000
    210      -6.2630      2.00000
    211      -6.2451      2.00000
    212      -6.2194      2.00000
    213      -6.1259      2.00000
    214      -6.0975      2.00000
    215      -6.0929      2.00000
    216      -6.0463      2.00000
    217      -6.0269      2.00000
    218      -6.0217      2.00000
    219      -6.0183      2.00000
    220      -5.9742      2.00000
    221      -5.8955      2.00000
    222      -5.7634      2.00000
    223      -5.6787      2.00000
    224      -5.6101      2.00000
    225      -5.5633      2.00000
    226      -5.3936      2.00000
    227      -5.3717      2.00000
    228      -5.3160      2.00000
    229      -5.2945      2.00000
    230      -5.2275      2.00000
    231      -5.1827      2.00000
    232      -5.1378      2.00000
    233      -5.0939      2.00000
    234      -5.0522      2.00000
    235      -5.0415      2.00000
    236      -4.8550      2.00000
    237      -4.7606      2.00000
    238      -4.7416      2.00000
    239      -4.7136      2.00000
    240      -4.6644      2.00000
    241      -4.5418      2.00000
    242      -4.5212      2.00000
    243      -4.5056      2.00000
    244      -4.4931      2.00000
    245      -4.4480      2.00000
    246      -4.4298      2.00000
    247      -4.3482      2.00000
    248      -4.3463      2.00000
    249      -4.2906      2.00000
    250      -4.2538      2.00000
    251      -4.1943      2.00000
    252      -4.1743      2.00000
    253      -4.1214      2.00000
    254      -4.1094      2.00000
    255      -4.0991      2.00000
    256      -4.0813      2.00000
    257      -4.0478      2.00000
    258      -4.0364      2.00000
    259      -3.9936      2.00000
    260      -3.9630      2.00000
    261      -3.9627      2.00000
    262      -3.9022      2.00000
    263      -3.8378      2.00000
    264      -3.8181      2.00000
    265      -3.7898      2.00000
    266      -3.7530      2.00000
    267      -3.7055      2.00000
    268      -3.6001      2.00000
    269      -2.5938      2.00000
    270      -2.5520      2.00000
    271      -2.3220      2.00000
    272      -2.3209      2.00000
    273      -2.2791      2.00000
    274      -2.2755      2.00000
    275      -2.2694      2.00000
    276      -2.2580      1.99999
    277      -2.1757      1.95894
    278      -2.1641      1.91357
    279      -2.1356      1.63565
    280      -2.1216      1.39035
    281      -2.0819      0.54097
    282      -1.1090      0.00000
    283      -0.8362      0.00000
    284      -0.4562      0.00000
    285      -0.3593      0.00000
    286      -0.0785      0.00000
    287       0.5515      0.00000
    288       0.7237      0.00000
    289       0.8182      0.00000
    290       0.9425      0.00000
    291       1.0489      0.00000
    292       1.0532      0.00000
    293       1.3809      0.00000
    294       1.5148      0.00000
    295       1.5508      0.00000
    296       1.5726      0.00000
    297       1.5822      0.00000
    298       1.7537      0.00000
    299       1.8125      0.00000
    300       1.9452      0.00000
    301       2.0160      0.00000
    302       2.1452      0.00000
    303       2.1593      0.00000
    304       2.2721      0.00000
    305       2.3279      0.00000
    306       2.4167      0.00000
    307       2.4390      0.00000
    308       2.4472      0.00000
    309       2.5239      0.00000
    310       2.5800      0.00000
    311       2.6793      0.00000
    312       2.7417      0.00000
    313       2.7500      0.00000
    314       2.7991      0.00000
    315       2.8012      0.00000
    316       2.8204      0.00000
    317       2.8927      0.00000
    318       2.9183      0.00000
    319       2.9327      0.00000
    320       3.0155      0.00000
    321       3.0395      0.00000
    322       3.1061      0.00000
    323       3.1242      0.00000
    324       3.1444      0.00000
    325       3.1510      0.00000
    326       3.1525      0.00000
    327       3.2161      0.00000
    328       3.2473      0.00000
    329       3.3373      0.00000
    330       3.3923      0.00000
    331       3.4139      0.00000
    332       3.4452      0.00000
    333       3.4570      0.00000
    334       3.5350      0.00000
    335       3.5649      0.00000
    336       3.5979      0.00000
    337       3.6158      0.00000
    338       3.6381      0.00000
    339       3.7063      0.00000
    340       3.7265      0.00000
    341       3.7571      0.00000
    342       3.7881      0.00000
    343       3.8167      0.00000
    344       3.8719      0.00000
    345       3.8729      0.00000
    346       3.9956      0.00000
    347       4.0077      0.00000
    348       4.0235      0.00000
    349       4.0682      0.00000
    350       4.0686      0.00000
    351       4.1101      0.00000
    352       4.1127      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.645  -0.295  -0.000  -0.001   0.003  -0.000  -0.001   0.003
 -0.295  -1.865  -0.000  -0.002   0.005  -0.000  -0.002   0.005
 -0.000  -0.000 -17.258  -0.000  -0.000 -16.994  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.275  -0.001  -0.000 -17.010  -0.001
  0.003   0.005  -0.000  -0.001 -17.279  -0.000  -0.001 -17.014
 -0.000  -0.000 -16.994  -0.000  -0.000 -16.726  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.010  -0.001  -0.000 -16.742  -0.001
  0.003   0.005  -0.000  -0.001 -17.014  -0.000  -0.001 -16.746
 -0.000  -0.000   0.004  -0.000  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.003  -0.001   0.000  -0.002  -0.002   0.000  -0.002  -0.002
 -0.001  -0.000  -0.000   0.004  -0.001  -0.000   0.004  -0.001
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.027   0.072   0.000   0.028  -0.073   0.000   0.000   0.002   0.001   0.006
 -0.006   0.190   0.000   0.068  -0.211   0.000  -0.052   0.166   0.000   0.000  -0.011  -0.007  -0.020
  0.000   0.000   4.123   0.000   0.000  -1.981   0.000   0.000  -0.080   0.067   0.000   0.000   0.000
 -0.027   0.068   0.000   2.679  -0.220   0.000  -0.741   0.202   0.000   0.000  -0.006  -0.025  -0.045
  0.072  -0.211   0.000  -0.220   2.469   0.000   0.202  -0.573   0.000   0.000   0.029  -0.018   0.004
  0.000   0.000  -1.981   0.000   0.000   1.855   0.000   0.000   0.066  -0.057   0.000   0.000   0.000
  0.028  -0.052   0.000  -0.741   0.202   0.000   0.813  -0.185   0.000   0.000   0.009   0.016   0.039
 -0.073   0.166   0.000   0.202  -0.573   0.000  -0.185   0.684   0.000   0.000  -0.022   0.017  -0.010
  0.000   0.000  -0.080   0.000   0.000   0.066   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.067   0.000   0.000  -0.057   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.006   0.029   0.000   0.009  -0.022   0.000   0.000   0.002  -0.001   0.002
  0.001  -0.007   0.000  -0.025  -0.018   0.000   0.016   0.017   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.020   0.000  -0.045   0.004   0.000   0.039  -0.010   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196080
  Edisp (eV):   -8.35553

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   90847.16874 89350.91431************     0.00000    -0.00000   107.19930
  Hartree 99927.57667 99120.28818-87745.69192    -0.00000    -0.00000   166.26207
  E(xc)   -2500.80923 -2504.38919 -2504.23730     0.00000    -0.00000     0.94047
  Local  ************************181177.62900    -0.00000     0.00000  -265.49996
  n-local  -662.10946  -677.05387  -674.30704     0.00000     0.00000    -9.56378
  augment   147.91450   161.12496   161.46768    -0.00000     0.00000    -1.64669
  Kinetic 10089.95451 10311.29236 10273.71344     0.00000     0.00000     0.81562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.55548    -8.87695    -7.10300     0.00000     0.00000     0.41279
  -------------------------------------------------------------------------------------
  Total       1.70805     3.82558    -6.95269     0.00000     0.00000    -1.08018
  in kB       0.74273     1.66353    -3.02333     0.00000     0.00000    -0.46971
  external pressure =       -0.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.158E+03 0.142E-12 0.895E+03   -.156E+03 -.494E-14 -.895E+03   -.187E+01 0.000E+00 0.694E+00   -.685E-01 0.974E-12 0.589E-01
   -.151E+03 0.280E-11 -.543E+02   0.150E+03 -.547E-14 0.506E+02   0.708E+00 0.000E+00 0.354E+01   0.516E-02 -.156E-11 -.351E-01
   0.712E+02 -.710E+02 0.152E+03   -.711E+02 0.705E+02 -.155E+03   -.626E-01 0.487E+00 0.292E+01   0.872E-02 0.307E-01 -.745E-01
   0.712E+02 0.710E+02 0.152E+03   -.711E+02 -.705E+02 -.155E+03   -.626E-01 -.487E+00 0.292E+01   0.872E-02 -.307E-01 -.745E-01
   -.124E+03 0.142E-11 0.227E+02   0.125E+03 0.258E-13 -.247E+02   -.470E+00 0.000E+00 0.177E+01   -.180E-01 0.225E-11 -.515E-01
   0.145E+03 0.212E-11 0.976E+03   -.143E+03 -.577E-14 -.978E+03   -.243E+01 0.000E+00 0.168E+01   0.734E-01 -.469E-12 -.743E-01
   -.633E+02 -.973E+02 0.828E+03   0.640E+02 0.974E+02 -.831E+03   -.748E+00 0.502E-01 0.260E+01   0.106E+00 -.717E-01 -.775E-02
   -.633E+02 0.973E+02 0.828E+03   0.640E+02 -.974E+02 -.831E+03   -.748E+00 -.502E-01 0.260E+01   0.106E+00 0.717E-01 -.775E-02
   0.227E+01 0.290E+01 0.845E+02   -.269E+01 -.288E+01 -.862E+02   0.431E+00 -.662E-01 0.137E+01   -.359E-02 0.109E-01 0.256E-02
   0.227E+01 -.290E+01 0.845E+02   -.269E+01 0.288E+01 -.862E+02   0.431E+00 0.662E-01 0.137E+01   -.359E-02 -.109E-01 0.256E-02
   0.117E+02 0.149E+02 -.218E+03   -.119E+02 -.139E+02 0.218E+03   0.132E+00 -.958E+00 0.955E+00   -.124E-02 0.507E-02 -.238E-02
   0.117E+02 -.149E+02 -.218E+03   -.119E+02 0.139E+02 0.218E+03   0.132E+00 0.958E+00 0.955E+00   -.124E-02 -.507E-02 -.238E-02
   0.131E+02 0.228E-12 -.219E+03   -.127E+02 -.663E-14 0.219E+03   -.166E+00 0.000E+00 0.365E+00   -.103E-03 0.151E-12 -.679E-03
   0.280E+02 0.644E-12 -.281E+03   -.285E+02 0.317E-14 0.279E+03   0.515E+00 0.000E+00 0.181E+01   0.414E-02 -.233E-12 -.412E-02
   -.115E+01 -.145E+02 -.171E+03   0.154E+01 0.142E+02 0.172E+03   -.466E+00 0.292E+00 -.106E+01   0.106E-02 0.332E-02 -.369E-02
   -.115E+01 0.145E+02 -.171E+03   0.154E+01 -.142E+02 0.172E+03   -.466E+00 -.292E+00 -.106E+01   0.106E-02 -.332E-02 -.369E-02
   0.125E+02 0.317E+02 -.341E+03   -.979E+01 -.320E+02 0.334E+03   -.280E+01 0.366E+00 0.773E+01   -.436E-02 0.174E-01 -.262E-01
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   0.759E+02 0.127E-12 -.218E+02   -.834E+02 -.325E-14 0.191E+02   0.750E+01 0.000E+00 0.272E+01   0.962E-03 0.272E-12 -.430E-02
 -----------------------------------------------------------------------------------------------
   0.349E+02 0.748E-10 -.287E+03   -.168E-11 -.483E-13 0.753E-12   -.350E+02 0.000E+00 0.288E+03   0.128E+00 0.288E-11 -.964E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.30577      8.02780      1.08050        -0.043163      0.000000      0.116407
      4.96398      8.02780      5.60924        -0.084672      0.000000     -0.052424
      5.33492     12.94885      4.21784         0.058994      0.043488     -0.050928
      5.33492      3.10675      4.21784         0.058994     -0.043488     -0.050928
      0.58589      0.00000      5.34075         0.064954      0.000000     -0.128570
      3.09192      0.00000      0.72367        -0.122529      0.000000     -0.003138
      2.67352      5.36204      1.57290         0.037651      0.061943     -0.029111
      2.67352     10.69356      1.57290         0.037651     -0.061943     -0.029111
      9.20248     11.78424      3.08389         0.022328      0.008085     -0.249010
      9.20248      4.27136      3.08389         0.022328     -0.008085     -0.249010
      1.06995     11.77489      8.65096        -0.024964     -0.039266      0.045274
      1.06995      4.28071      8.65096        -0.024964      0.039266      0.045274
      8.01347      0.00000      9.00288         0.120543      0.000000     -0.128066
      3.14127      8.02780      9.21879        -0.024770      0.000000      0.035392
      5.82266     12.32520      8.26380        -0.036919     -0.033245     -0.101057
      5.82266      3.73040      8.26380        -0.036919      0.033245     -0.101057
      8.44770     13.37734      7.20044        -0.073365      0.088109      0.126279
      8.44770      2.67826      7.20044        -0.073365     -0.088109      0.126279
      3.62332     10.81312      7.56201         0.039426     -0.012175      0.089064
      3.62332      5.24248      7.56201         0.039426      0.012175      0.089064
      9.16946      5.30198      0.57195        -0.023929      0.450391      0.047906
      9.16946     10.75362      0.57195        -0.023929     -0.450391      0.047906
      4.79712      2.93676      0.79022         0.173859      0.012074     -0.055372
      4.79712     13.11884      0.79022         0.173859     -0.012074     -0.055372
      1.80255      8.02780      5.22858        -0.012192      0.000000      0.045262
      8.12148      8.02780      9.16921        -0.124536      0.000000      0.128771
      2.92251     14.08453      6.38666         0.077680      0.037801     -0.037842
      2.92251      1.97107      6.38666         0.077680     -0.037801     -0.037842
      6.70972      0.00000      4.55751        -0.049817      0.000000      0.156289
      0.23409      0.00000      2.35246         0.017302      0.000000     -0.053746
      5.61299      6.12183      3.40878        -0.011320      0.028831     -0.007263
      5.61299      9.93377      3.40878        -0.011320     -0.028831     -0.007263
      3.91960     11.79814      8.67603        -0.035990      0.074636      0.021597
      3.91960      4.25746      8.67603        -0.035990     -0.074636      0.021597
      8.83742     12.15257      8.00121         0.088266     -0.062890     -0.114127
      8.83742      3.90303      8.00121         0.088266      0.062890     -0.114127
      6.95841     13.36305      7.07550        -0.052136     -0.099112      0.050907
      6.95841      2.69255      7.07550        -0.052136      0.099112      0.050907
      8.80480     14.56355      8.11023        -0.108079     -0.053764      0.028743
      8.80480      1.49205      8.11023        -0.108079      0.053764      0.028743
      3.96094      9.44778      8.09604        -0.020930     -0.114496     -0.005775
      3.96094      6.60782      8.09604        -0.020930      0.114496     -0.005775
      2.16089     10.88485      7.28551         0.083988     -0.055486     -0.088261
      2.16089      5.17075      7.28551         0.083988      0.055486     -0.088261
      9.13246     13.52525      5.95218         0.087907     -0.199764     -0.041600
      9.13246      2.53035      5.95218         0.087907      0.199764     -0.041600
      4.49834     11.08179      6.42633        -0.019765      0.174095      0.050885
      4.49834      4.97381      6.42633        -0.019765     -0.174095      0.050885
      1.42198      8.02780      8.17500         0.090128      0.000000      0.129488
      8.02448     10.99714      4.69622         0.019342     -0.027197     -0.043960
      8.02448      5.05846      4.69622         0.019342      0.027197     -0.043960
      1.63311     13.67346      8.96124        -0.072888      0.031598      0.037879
      1.63311      2.38214      8.96124        -0.072888     -0.031598      0.037879
      6.37029     10.51181      8.94560         0.071289      0.049493     -0.044624
      6.37029      5.54379      8.94560         0.071289     -0.049493     -0.044624
      1.21431     10.87757      4.33352         0.005633      0.050254     -0.010845
      1.21431      5.17803      4.33352         0.005633     -0.050254     -0.010845
      3.21779      8.02780      2.24410        -0.033257      0.000000      0.004358
      4.63929      4.30957      0.26458        -0.086845      0.048753      0.098601
      4.63929     11.74603      0.26458        -0.086845     -0.048753      0.098601
      9.18321      3.85243      0.97198         0.071859      0.049979     -0.010665
      9.18321     12.20317      0.97198         0.071859     -0.049979     -0.010665
      0.75356      5.64746     -0.23009        -0.072499     -0.112947      0.153231
      0.75356     10.40814     -0.23009        -0.072499      0.112947      0.153231
      7.93280      5.70808     -0.10008        -0.014848     -0.074281      0.014175
      7.93280     10.34752     -0.10008        -0.014848      0.074281      0.014175
      4.44415      1.95863     -0.25817        -0.082686     -0.045716      0.105534
      4.44415     14.09697     -0.25817        -0.082686      0.045716      0.105534
      6.22476      2.73808      1.18326        -0.114505     -0.111914      0.121441
      6.22476     13.31752      1.18326        -0.114505      0.111914      0.121441
      9.24972      6.01720      1.96390         0.090401     -0.342071     -0.022782
      9.24972     10.03840      1.96390         0.090401      0.342071     -0.022782
      3.91209      2.72891      2.01868         0.060622     -0.007311     -0.140248
      3.91209     13.32669      2.01868         0.060622      0.007311     -0.140248
      5.04596      8.02780     10.30234         0.011238      0.000000      0.027958
      6.41750      0.00000     10.03093        -0.052495      0.000000      0.269103
     -0.22847      0.00000     10.57504         0.134590      0.000000     -0.034180
      1.09813      2.83023      3.14095        -0.038507     -0.116533      0.114772
      1.09813     13.22537      3.14095        -0.038507      0.116533      0.114772
      6.04073     13.38833      9.98453         0.013736     -0.099338      0.028902
      6.04073      2.66727      9.98453         0.013736      0.099338      0.028902
      0.93022     10.62712     10.32870        -0.043914     -0.017446     -0.091922
      0.93022      5.42848     10.32870        -0.043914      0.017446     -0.091922
      7.84877      2.69816      3.09835         0.016634      0.017427      0.078807
      7.84877     13.35744      3.09835         0.016634     -0.017427      0.078807
      5.26821      0.00000      7.14046         0.028229      0.000000     -0.015947
      1.48112      8.02780      7.16474        -0.081564      0.000000      0.025915
      0.47828      8.02780      8.46147        -0.024493      0.000000     -0.058481
      7.23437     10.50751      4.27598         0.019850      0.021936      0.011807
      7.23437      5.54809      4.27598         0.019850     -0.021936      0.011807
      8.59844     10.32311      5.09901        -0.022882     -0.068779     -0.081691
      8.59844      5.73249      5.09901        -0.022882      0.068779     -0.081691
      2.23463     13.85103      8.13420         0.010793      0.112504     -0.035297
      2.23463      2.20457      8.13420         0.010793     -0.112504     -0.035297
      0.80801     14.18088      8.73508         0.069901     -0.001930      0.009662
      0.80801      1.87472      8.73508         0.069901      0.001930      0.009662
      7.15494      9.92646      8.81125         0.098979      0.022622      0.054335
      7.15494      6.12914      8.81125         0.098979     -0.022622      0.054335
      5.59590      9.89853      8.89780        -0.015511      0.128777     -0.015756
      5.59590      6.15707      8.89780        -0.015511     -0.128777     -0.015756
      1.36921      9.91652      4.52720        -0.037568      0.026022     -0.023678
      1.36921      6.13908      4.52720        -0.037568     -0.026022     -0.023678
      1.54080     11.35136      5.11927         0.041289      0.025844      0.008479
      1.54080      4.70424      5.11927         0.041289     -0.025844      0.008479
      2.73845      8.02780      3.09551        -0.083763      0.000000      0.039676
      4.16015      8.02780      2.51448        -0.015057      0.000000     -0.026866
      5.08685      8.02780     11.27486        -0.109129      0.000000      0.043320
      5.98932      8.02780      9.98812         0.078758      0.000000      0.018785
      5.23207      0.00000      8.10627         0.043449      0.000000      0.035831
     -0.46683      0.00000     11.51310        -0.113231      0.000000      0.191035
      5.45369      0.00000      9.96066        -0.059158      0.000000      0.031946
      0.74709      0.00000     10.53463        -0.148391      0.000000     -0.143494
      1.99190      2.75948      3.51476         0.068732      0.068950     -0.214531
      1.99190     13.29612      3.51476         0.068732     -0.068950     -0.214531
      0.95715      2.02408      2.58193        -0.003317      0.000512      0.080956
      0.95715     14.03152      2.58193        -0.003317     -0.000512      0.080956
      5.48010     13.02736     10.69006         0.002422      0.058890      0.148601
      5.48010      3.02824     10.69006         0.002422     -0.058890      0.148601
      6.26651     14.34402     10.19743        -0.083127     -0.010379     -0.183818
      6.26651      1.71158     10.19743        -0.083127      0.010379     -0.183818
      0.04842     10.31603     10.61941        -0.043716     -0.038907     -0.058081
      0.04842      5.73957     10.61941        -0.043716      0.038907     -0.058081
      1.52747      9.82533     10.47455         0.021894      0.066039     -0.042111
      1.52747      6.23027     10.47455         0.021894     -0.066039     -0.042111
      8.32758      1.85958      2.93773         0.031020     -0.089361      0.022038
      8.32758     14.19602      2.93773         0.031020      0.089361      0.022038
      7.22302      2.75622      2.28058        -0.006734      0.034372     -0.061098
      7.22302     13.29938      2.28058        -0.006734     -0.034372     -0.061098
      6.15763      0.00000      5.76426         0.103387      0.000000     -0.057386
      4.33057      0.00000      6.82881         0.014532      0.000000      0.025918
 -----------------------------------------------------------------------------------
    total drift:                               -0.004130      0.000000     -0.000040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.0105340783 eV

  energy  without entropy=     -665.9427191705  energy(sigma->0) =     -665.97662662
 
 d Force = 0.5624505E-01[ 0.434E-01, 0.691E-01]  d Energy = 0.5694098E-01-0.696E-03
 d Force = 0.5012600E+02[ 0.502E+02, 0.500E+02]  d Ewald  = 0.5012584E+02 0.154E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.056941  1 .order   -0.056245   -0.069053   -0.043437
  (g-gl).g = 0.207E+00      g.g   = 0.262E+00  gl.gl    = 0.373E+00
 g(Force)  = 0.262E+00   g(Stress)= 0.000E+00 ortho     = 0.302E-01
 gamma     =   0.55353
 trial     =   0.24786
 opt step  =   0.66818  (harmonic =   0.66818) maximal distance =0.03246711
 next E    =  -666.046668   (d E  =  -0.09307)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1124452E-01  (-0.3213413E+01)
 number of electron     559.9999857 magnetization 
 augmentation part       34.6240858 magnetization 

  free energy =  -0.657643457627E+03  energy without entropy=  -0.657578987115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4400648E+00  (-0.5200521E+00)
 number of electron     559.9999851 magnetization 
 augmentation part       34.4503812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2642
  0.2642

  free energy =  -0.658083522470E+03  energy without entropy=  -0.658029257080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3045494E+00  (-0.2206456E+00)
 number of electron     559.9999858 magnetization 
 augmentation part       34.8180161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3162
  0.4699  0.1625

  free energy =  -0.657778973109E+03  energy without entropy=  -0.657751255078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1351026E-02  (-0.2255865E+00)
 number of electron     559.9999858 magnetization 
 augmentation part       34.4474998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4044
  0.9372  0.1584  0.1176

  free energy =  -0.657780324134E+03  energy without entropy=  -0.657718421997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.5144525E-01  (-0.1493956E+00)
 number of electron     559.9999854 magnetization 
 augmentation part       34.5727669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5852
  1.0460  1.0460  0.1244  0.1244

  free energy =  -0.657728878888E+03  energy without entropy=  -0.657662970800E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8401942E-02  (-0.6750880E-01)
 number of electron     559.9999858 magnetization 
 augmentation part       34.6343344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6468
  1.4076  1.0537  0.5282  0.1223  0.1223

  free energy =  -0.657720476946E+03  energy without entropy=  -0.657661014865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1730443E-01  (-0.1089328E-01)
 number of electron     559.9999857 magnetization 
 augmentation part       34.6358484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7151
  1.9268  0.9782  0.6450  0.4961  0.1224  0.1224

  free energy =  -0.657703172519E+03  energy without entropy=  -0.657641451783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1161150E-02  (-0.1585521E-02)
 number of electron     559.9999856 magnetization 
 augmentation part       34.6121321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  2.2840  0.9426  0.9426  0.6725  0.5259  0.1224  0.1224

  free energy =  -0.657702011369E+03  energy without entropy=  -0.657635548147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.5222855E-03  (-0.1845428E-02)
 number of electron     559.9999857 magnetization 
 augmentation part       34.6086107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.3304  1.0355  1.0355  0.7791  0.1224  0.1224  0.4839  0.4839

  free energy =  -0.657702533654E+03  energy without entropy=  -0.657634850547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.6376856E-03  (-0.3865591E-03)
 number of electron     559.9999857 magnetization 
 augmentation part       34.6086107 magnetization 

  free energy =  -0.657701895969E+03  energy without entropy=  -0.657634503877E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3622       2 -39.3229       3 -38.5607       4 -38.5607       5 -39.1650
       6 -37.6034       7 -37.3306       8 -37.3306       9 -42.1048      10 -42.1048
      11 -44.9159      12 -44.9159      13 -45.0797      14 -44.4059      15 -44.9835
      16 -44.9835      17-100.0296      18-100.0296      19-100.1010      20-100.1010
      21 -96.1995      22 -96.1995      23 -96.1770      24 -96.1770      25 -97.4798
      26 -98.5164      27 -97.1232      28 -97.1232      29 -98.5121      30 -96.2752
      31 -96.1040      32 -96.1040      33 -79.6751      34 -79.6751      35 -79.7512
      36 -79.7512      37 -79.8206      38 -79.8206      39 -79.9802      40 -79.9802
      41 -79.8893      42 -79.8893      43 -79.8767      44 -79.8767      45 -79.1451
      46 -79.1451      47 -79.4137      48 -79.4137      49 -79.6202      50 -78.5164
      51 -78.5164      52 -79.9999      53 -79.9999      54 -80.5525      55 -80.5525
      56 -78.8277      57 -78.8277      58 -77.5887      59 -75.9103      60 -75.9103
      61 -76.0621      62 -76.0621      63 -75.8663      64 -75.8663      65 -75.8519
      66 -75.8519      67 -75.8756      68 -75.8756      69 -76.1448      70 -76.1448
      71 -76.0636      72 -76.0636      73 -75.8804      74 -75.8804      75 -80.8577
      76 -79.8569      77 -82.0981      78 -78.4459      79 -78.4459      80 -81.2011
      81 -81.2011      82 -81.2290      83 -81.2290      84 -77.6034      85 -77.6034
      86 -79.4862      87 -42.5137      88 -43.0812      89 -41.2264      90 -41.2264
      91 -42.6744      92 -42.6744      93 -42.4236      94 -42.4236      95 -43.6257
      96 -43.6257      97 -43.8868      98 -43.8868      99 -44.0345     100 -44.0345
     101 -42.1810     102 -42.1810     103 -42.7367     104 -42.7367     105 -41.6938
     106 -41.2920     107 -44.6432     108 -44.1362     109 -43.9841     110 -46.0595
     111 -44.8107     112 -45.7735     113 -42.4435     114 -42.4435     115 -41.6649
     116 -41.6649     117 -45.1966     118 -45.1966     119 -44.1994     120 -44.1994
     121 -44.9166     122 -44.9166     123 -44.0263     124 -44.0263     125 -41.4822
     126 -41.4822     127 -40.2016     128 -40.2016     129 -41.8313     130 -42.6905
 
 
 
 E-fermi :  -2.1040     XC(G=0):  -4.2253     alpha+bet : -3.1975

 Fermi energy:        -2.1040162227

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0464      2.00000
      2     -31.8817      2.00000
      3     -31.2804      2.00000
      4     -31.2804      2.00000
      5     -30.3256      2.00000
      6     -30.0768      2.00000
      7     -30.0671      2.00000
      8     -30.0665      2.00000
      9     -28.5854      2.00000
     10     -28.5781      2.00000
     11     -28.4382      2.00000
     12     -28.4322      2.00000
     13     -26.7966      2.00000
     14     -25.8471      2.00000
     15     -25.7949      2.00000
     16     -25.7128      2.00000
     17     -25.7110      2.00000
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    249      -4.2869      2.00000
    250      -4.2530      2.00000
    251      -4.2048      2.00000
    252      -4.1855      2.00000
    253      -4.1354      2.00000
    254      -4.1236      2.00000
    255      -4.0999      2.00000
    256      -4.0893      2.00000
    257      -4.0666      2.00000
    258      -4.0469      2.00000
    259      -3.9995      2.00000
    260      -3.9706      2.00000
    261      -3.9591      2.00000
    262      -3.9154      2.00000
    263      -3.8549      2.00000
    264      -3.8306      2.00000
    265      -3.8003      2.00000
    266      -3.7670      2.00000
    267      -3.7182      2.00000
    268      -3.6118      2.00000
    269      -2.5981      2.00000
    270      -2.5572      2.00000
    271      -2.2997      2.00000
    272      -2.2970      2.00000
    273      -2.2943      2.00000
    274      -2.2894      2.00000
    275      -2.2548      1.99998
    276      -2.2418      1.99990
    277      -2.1755      1.95684
    278      -2.1642      1.91140
    279      -2.1364      1.64053
    280      -2.1235      1.41751
    281      -2.0799      0.49550
    282      -1.0783      0.00000
    283      -0.8041      0.00000
    284      -0.4372      0.00000
    285      -0.3409      0.00000
    286      -0.0595      0.00000
    287       0.5855      0.00000
    288       0.7539      0.00000
    289       0.8402      0.00000
    290       0.9568      0.00000
    291       1.0587      0.00000
    292       1.0840      0.00000
    293       1.4082      0.00000
    294       1.5366      0.00000
    295       1.5781      0.00000
    296       1.5944      0.00000
    297       1.6029      0.00000
    298       1.7711      0.00000
    299       1.8345      0.00000
    300       1.9693      0.00000
    301       2.0333      0.00000
    302       2.1661      0.00000
    303       2.1839      0.00000
    304       2.2915      0.00000
    305       2.3533      0.00000
    306       2.4342      0.00000
    307       2.4571      0.00000
    308       2.4604      0.00000
    309       2.5484      0.00000
    310       2.6049      0.00000
    311       2.6977      0.00000
    312       2.7614      0.00000
    313       2.7728      0.00000
    314       2.8220      0.00000
    315       2.8301      0.00000
    316       2.8401      0.00000
    317       2.9022      0.00000
    318       2.9321      0.00000
    319       2.9586      0.00000
    320       3.0300      0.00000
    321       3.0572      0.00000
    322       3.1214      0.00000
    323       3.1368      0.00000
    324       3.1713      0.00000
    325       3.1848      0.00000
    326       3.1881      0.00000
    327       3.2474      0.00000
    328       3.2560      0.00000
    329       3.3587      0.00000
    330       3.4054      0.00000
    331       3.4359      0.00000
    332       3.4548      0.00000
    333       3.4801      0.00000
    334       3.5560      0.00000
    335       3.5665      0.00000
    336       3.6071      0.00000
    337       3.6317      0.00000
    338       3.6491      0.00000
    339       3.7168      0.00000
    340       3.7243      0.00000
    341       3.7762      0.00000
    342       3.8052      0.00000
    343       3.8254      0.00000
    344       3.8888      0.00000
    345       3.8892      0.00000
    346       4.0079      0.00000
    347       4.0295      0.00000
    348       4.0367      0.00000
    349       4.0705      0.00000
    350       4.0926      0.00000
    351       4.1254      0.00000
    352       4.1284      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.644  -0.300   0.000  -0.001   0.003   0.000  -0.001   0.003
 -0.300  -1.862   0.000  -0.002   0.005   0.000  -0.002   0.005
  0.000   0.000 -17.265  -0.000  -0.000 -17.000  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.282  -0.001  -0.000 -17.017  -0.001
  0.003   0.005  -0.000  -0.001 -17.286  -0.000  -0.001 -17.021
  0.000   0.000 -17.000  -0.000  -0.000 -16.733  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.017  -0.001  -0.000 -16.748  -0.001
  0.003   0.005  -0.000  -0.001 -17.021  -0.000  -0.001 -16.752
 -0.000  -0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.002   0.000  -0.000  -0.001   0.000  -0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000  -0.000   0.004  -0.001  -0.000   0.004  -0.001
 -0.009  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.029   0.070   0.000   0.030  -0.071   0.000   0.000   0.002   0.001   0.006
 -0.006   0.192   0.000   0.076  -0.211   0.000  -0.058   0.167   0.000   0.000  -0.011  -0.008  -0.021
  0.000   0.000   4.160   0.000   0.000  -2.015   0.000   0.000  -0.080   0.071   0.000   0.000   0.000
 -0.029   0.076   0.000   2.684  -0.233   0.000  -0.746   0.214   0.000   0.000  -0.007  -0.025  -0.046
  0.070  -0.211   0.000  -0.233   2.461   0.000   0.214  -0.568   0.000   0.000   0.028  -0.017   0.005
  0.000   0.000  -2.015   0.000   0.000   1.887   0.000   0.000   0.067  -0.060   0.000   0.000   0.000
  0.030  -0.058   0.000  -0.746   0.214   0.000   0.818  -0.195   0.000   0.000   0.010   0.016   0.040
 -0.071   0.167   0.000   0.214  -0.568   0.000  -0.195   0.682   0.000   0.000  -0.022   0.017  -0.011
  0.000   0.000  -0.080   0.000   0.000   0.067   0.000   0.000   0.006  -0.002   0.000   0.000   0.000
  0.000   0.000   0.071   0.000   0.000  -0.060   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.007   0.028   0.000   0.010  -0.022   0.000   0.000   0.002  -0.001   0.002
  0.001  -0.008   0.000  -0.025  -0.017   0.000   0.016   0.017   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.021   0.000  -0.046   0.005   0.000   0.040  -0.011   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196090
  Edisp (eV):   -8.34462

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   90756.56424 89254.63742************    -0.00000    -0.00000   106.95182
  Hartree 99837.34911 99035.73544-87652.17758    -0.00000    -0.00000   164.79321
  E(xc)   -2501.20134 -2504.83918 -2504.69798    -0.00000     0.00000     0.92821
  Local  ************************180983.55703    -0.00000    -0.00000  -265.13822
  n-local  -662.76081  -677.91620  -675.09249     0.00000     0.00000    -9.50323
  augment   148.03861   161.34595   161.74368     0.00000    -0.00000    -1.57333
  Kinetic 10090.96970 10314.57788 10277.25582     0.00000     0.00000     1.18396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.55781    -8.92133    -7.12967    -0.00000     0.00000     0.39618
  -------------------------------------------------------------------------------------
  Total       3.32432     4.33634    -3.63581     0.00000     0.00000    -1.96139
  in kB       1.44556     1.88563    -1.58100     0.00000     0.00000    -0.85290
  external pressure =        0.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+03 -.442E-11 0.893E+03   -.157E+03 -.409E-15 -.894E+03   -.182E+01 0.000E+00 0.743E+00   0.951E-01 -.803E-12 -.440E-01
   -.151E+03 -.397E-12 -.531E+02   0.150E+03 -.163E-13 0.493E+02   0.697E+00 0.000E+00 0.355E+01   -.313E-02 0.499E-12 0.571E-01
   0.712E+02 -.701E+02 0.153E+03   -.712E+02 0.697E+02 -.156E+03   -.141E-01 0.485E+00 0.294E+01   0.158E-01 -.424E-01 0.121E+00
   0.712E+02 0.701E+02 0.153E+03   -.712E+02 -.697E+02 -.156E+03   -.141E-01 -.485E+00 0.294E+01   0.158E-01 0.424E-01 0.121E+00
   -.124E+03 0.385E-11 0.236E+02   0.124E+03 -.209E-13 -.257E+02   -.510E+00 0.000E+00 0.178E+01   -.202E-01 -.138E-11 0.498E-01
   0.146E+03 0.297E-12 0.981E+03   -.144E+03 -.129E-13 -.982E+03   -.248E+01 0.000E+00 0.159E+01   -.178E+00 0.203E-12 0.545E-01
   -.639E+02 -.970E+02 0.829E+03   0.650E+02 0.968E+02 -.832E+03   -.765E+00 0.820E-01 0.257E+01   -.178E+00 0.115E+00 0.160E-01
   -.639E+02 0.970E+02 0.829E+03   0.650E+02 -.968E+02 -.832E+03   -.765E+00 -.820E-01 0.257E+01   -.178E+00 -.115E+00 0.160E-01
   0.187E+01 0.228E+01 0.847E+02   -.231E+01 -.222E+01 -.864E+02   0.468E+00 -.857E-01 0.140E+01   0.349E-02 -.143E-01 -.792E-02
   0.187E+01 -.228E+01 0.847E+02   -.231E+01 0.222E+01 -.864E+02   0.468E+00 0.857E-01 0.140E+01   0.349E-02 0.143E-01 -.792E-02
   0.116E+02 0.144E+02 -.218E+03   -.117E+02 -.134E+02 0.217E+03   0.181E+00 -.937E+00 0.941E+00   0.182E-02 -.154E-01 0.154E-01
   0.116E+02 -.144E+02 -.218E+03   -.117E+02 0.134E+02 0.217E+03   0.181E+00 0.937E+00 0.941E+00   0.182E-02 0.154E-01 0.154E-01
   0.123E+02 -.138E-12 -.220E+03   -.120E+02 -.241E-14 0.219E+03   -.215E+00 0.000E+00 0.507E+00   0.117E-02 -.179E-12 0.851E-02
   0.277E+02 -.137E-12 -.281E+03   -.282E+02 0.485E-14 0.279E+03   0.524E+00 0.000E+00 0.184E+01   -.101E-01 0.198E-12 0.229E-01
   -.940E+00 -.146E+02 -.171E+03   0.135E+01 0.143E+02 0.172E+03   -.511E+00 0.294E+00 -.107E+01   -.509E-03 -.907E-02 0.111E-01
   -.940E+00 0.146E+02 -.171E+03   0.135E+01 -.143E+02 0.172E+03   -.511E+00 -.294E+00 -.107E+01   -.509E-03 0.907E-02 0.111E-01
   0.121E+02 0.314E+02 -.342E+03   -.932E+01 -.319E+02 0.334E+03   -.283E+01 0.270E+00 0.809E+01   0.273E-02 -.147E-01 0.289E-01
   0.121E+02 -.314E+02 -.342E+03   -.932E+01 0.319E+02 0.334E+03   -.283E+01 -.270E+00 0.809E+01   0.273E-02 0.147E-01 0.289E-01
   0.282E+02 -.129E+02 -.378E+03   -.255E+02 0.148E+02 0.376E+03   -.291E+01 -.151E+01 0.290E+01   -.734E-02 -.441E-01 0.569E-01
   0.282E+02 0.129E+02 -.378E+03   -.255E+02 -.148E+02 0.376E+03   -.291E+01 0.151E+01 0.290E+01   -.734E-02 0.441E-01 0.569E-01
   0.502E+01 0.436E+01 0.729E+03   -.544E+01 -.383E+01 -.733E+03   0.370E+00 -.565E+00 0.417E+01   0.147E-01 0.457E-01 -.818E-01
   0.502E+01 -.436E+01 0.729E+03   -.544E+01 0.383E+01 -.733E+03   0.370E+00 0.565E+00 0.417E+01   0.147E-01 -.457E-01 -.818E-01
   -.237E+01 0.404E+02 0.675E+03   0.227E+01 -.396E+02 -.679E+03   -.248E-01 -.783E+00 0.348E+01   -.353E-01 0.197E-01 0.130E+00
   -.237E+01 -.404E+02 0.675E+03   0.227E+01 0.396E+02 -.679E+03   -.248E-01 0.783E+00 0.348E+01   -.353E-01 -.197E-01 0.130E+00
   0.100E+03 0.104E-12 0.215E+02   -.998E+02 -.252E-13 -.218E+02   -.101E+00 0.000E+00 0.261E+00   -.969E-02 0.322E-12 0.420E-01
   -.416E+02 -.226E-11 -.724E+03   0.420E+02 -.882E-16 0.724E+03   -.606E+00 0.000E+00 -.233E+00   0.312E-01 0.727E-12 0.523E-01
   -.435E+02 -.946E+02 -.182E+03   0.438E+02 0.946E+02 0.181E+03   -.169E+00 0.165E+00 0.101E+01   -.455E-02 -.200E-01 0.506E-01
   -.435E+02 0.946E+02 -.182E+03   0.438E+02 -.946E+02 0.181E+03   -.169E+00 -.165E+00 0.101E+01   -.455E-02 0.200E-01 0.506E-01
   0.503E+02 0.978E-12 0.224E+03   -.488E+02 -.187E-13 -.228E+03   -.149E+01 0.000E+00 0.363E+01   0.228E-01 -.105E-11 0.858E-01
   0.166E+02 -.157E-11 0.644E+03   -.171E+02 0.249E-13 -.644E+03   0.484E+00 0.000E+00 0.866E+00   -.893E-02 -.576E-12 0.308E-01
   -.177E+01 -.707E+02 0.336E+03   0.119E+01 0.707E+02 -.337E+03   0.549E+00 0.351E-01 0.103E+01   0.217E-01 0.532E-01 0.512E-01
   -.177E+01 0.707E+02 0.336E+03   0.119E+01 -.707E+02 -.337E+03   0.549E+00 -.351E-01 0.103E+01   0.217E-01 -.532E-01 0.512E-01
   -.147E+02 -.198E+03 -.815E+03   0.147E+02 0.224E+03 0.848E+03   0.256E-01 -.259E+02 -.330E+02   -.191E-01 -.511E-01 0.477E-01
   -.147E+02 0.198E+03 -.815E+03   0.147E+02 -.224E+03 0.848E+03   0.256E-01 0.259E+02 -.330E+02   -.191E-01 0.511E-01 0.477E-01
   -.421E+02 0.272E+03 -.607E+03   0.434E+02 -.305E+03 0.625E+03   -.121E+01 0.339E+02 -.188E+02   0.427E-02 -.265E-01 0.365E-01
   -.421E+02 -.272E+03 -.607E+03   0.434E+02 0.305E+03 0.625E+03   -.121E+01 -.339E+02 -.188E+02   0.427E-02 0.265E-01 0.365E-01
   0.258E+03 -.125E+01 -.270E+03   -.297E+03 0.750E+01 0.258E+03   0.396E+02 -.632E+01 0.129E+02   0.710E-02 -.195E-01 0.319E-01
   0.258E+03 0.125E+01 -.270E+03   -.297E+03 -.750E+01 0.258E+03   0.396E+02 0.632E+01 0.129E+02   0.710E-02 0.195E-01 0.319E-01
   -.541E+02 -.167E+03 -.626E+03   0.665E+02 0.191E+03 0.644E+03   -.126E+02 -.237E+02 -.176E+02   -.468E-02 -.128E-01 0.300E-01
   -.541E+02 0.167E+03 -.626E+03   0.665E+02 -.191E+03 0.644E+03   -.126E+02 0.237E+02 -.176E+02   -.468E-02 0.128E-01 0.300E-01
   -.497E+02 0.197E+03 -.561E+03   0.619E+02 -.232E+03 0.570E+03   -.121E+02 0.351E+02 -.914E+01   -.292E-01 -.365E-01 0.719E-01
   -.497E+02 -.197E+03 -.561E+03   0.619E+02 0.232E+03 0.570E+03   -.121E+02 -.351E+02 -.914E+01   -.292E-01 0.365E-01 0.719E-01
   0.264E+03 0.920E+01 -.280E+03   -.303E+03 -.123E+02 0.262E+03   0.398E+02 0.314E+01 0.172E+02   0.223E-02 -.453E-01 0.586E-01
   0.264E+03 -.920E+01 -.280E+03   -.303E+03 0.123E+02 0.262E+03   0.398E+02 -.314E+01 0.172E+02   0.223E-02 0.453E-01 0.586E-01
   -.131E+03 -.137E+02 0.933E+02   0.157E+03 0.176E+02 -.142E+03   -.256E+02 -.398E+01 0.485E+02   -.756E-02 -.188E-01 0.402E-01
   -.131E+03 0.137E+02 0.933E+02   0.157E+03 -.176E+02 -.142E+03   -.256E+02 0.398E+01 0.485E+02   -.756E-02 0.188E-01 0.402E-01
   -.157E+03 -.451E+02 0.281E+02   0.185E+03 0.534E+02 -.702E+02   -.283E+02 -.807E+01 0.420E+02   -.390E-02 -.279E-01 0.588E-01
   -.157E+03 0.451E+02 0.281E+02   0.185E+03 -.534E+02 -.702E+02   -.283E+02 0.807E+01 0.420E+02   -.390E-02 0.279E-01 0.588E-01
   0.106E+03 0.113E-11 -.533E+03   -.831E+02 -.263E-13 0.549E+03   -.232E+02 0.000E+00 -.160E+02   0.367E-01 0.582E-12 0.114E+00
   0.174E+02 0.834E+02 0.306E+01   -.192E+02 -.444E+02 -.111E+01   0.174E+01 -.391E+02 -.206E+01   0.186E-01 -.329E-01 0.120E-01
   0.174E+02 -.834E+02 0.306E+01   -.192E+02 0.444E+02 -.111E+01   0.174E+01 0.391E+02 -.206E+01   0.186E-01 0.329E-01 0.120E-01
   -.960E+02 -.487E+02 -.771E+03   0.111E+03 0.366E+02 0.801E+03   -.150E+02 0.122E+02 -.306E+02   -.786E-02 -.193E-01 0.318E-01
   -.960E+02 0.487E+02 -.771E+03   0.111E+03 -.366E+02 0.801E+03   -.150E+02 -.122E+02 -.306E+02   -.786E-02 0.193E-01 0.318E-01
   -.116E+03 -.440E+01 -.674E+03   0.117E+03 0.369E+02 0.684E+03   -.133E+01 -.324E+02 -.104E+02   -.130E-01 -.317E-01 0.349E-01
   -.116E+03 0.440E+01 -.674E+03   0.117E+03 -.369E+02 0.684E+03   -.133E+01 0.324E+02 -.104E+02   -.130E-01 0.317E-01 0.349E-01
   -.914E+01 0.414E+02 0.124E+03   -.389E+01 -.282E+02 -.159E+03   0.130E+02 -.129E+02 0.343E+02   -.142E-01 -.310E-01 0.503E-02
   -.914E+01 -.414E+02 0.124E+03   -.389E+01 0.282E+02 -.159E+03   0.130E+02 0.129E+02 0.343E+02   -.142E-01 0.310E-01 0.503E-02
   -.410E+01 -.468E-12 0.541E+03   -.115E+02 -.620E-14 -.584E+03   0.160E+02 0.000E+00 0.424E+02   -.455E-01 -.159E-12 0.158E-01
   0.298E+01 -.268E+03 0.876E+03   -.508E+01 0.311E+03 -.896E+03   0.200E+01 -.436E+02 0.199E+02   -.946E-02 0.160E+00 -.171E-01
   0.298E+01 0.268E+03 0.876E+03   -.508E+01 -.311E+03 -.896E+03   0.200E+01 0.436E+02 0.199E+02   -.946E-02 -.160E+00 -.171E-01
   -.134E+02 0.317E+03 0.688E+03   0.129E+02 -.361E+03 -.685E+03   0.595E+00 0.442E+02 -.305E+01   0.293E-01 0.131E+00 -.282E-01
   -.134E+02 -.317E+03 0.688E+03   0.129E+02 0.361E+03 -.685E+03   0.595E+00 -.442E+02 -.305E+01   0.293E-01 -.131E+00 -.282E-01
   -.223E+03 -.780E+02 0.979E+03   0.260E+03 0.893E+02 -.101E+04   -.372E+02 -.114E+02 0.296E+02   -.978E-01 0.418E-01 0.224E-01
   -.223E+03 0.780E+02 0.979E+03   0.260E+03 -.893E+02 -.101E+04   -.372E+02 0.114E+02 0.296E+02   -.978E-01 -.418E-01 0.224E-01
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 -----------------------------------------------------------------------------------------------
   0.355E+02 0.674E-10 -.291E+03   0.426E-13 0.494E-12 -.295E-11   -.352E+02 0.000E+00 0.288E+03   -.319E+00 0.450E-11 0.289E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.29989      8.02780      1.07905        -0.066039      0.000000      0.130214
      4.96294      8.02780      5.60253        -0.093903      0.000000     -0.039835
      5.33712     12.95147      4.21595         0.044969      0.039550     -0.066311
      5.33712      3.10413      4.21595         0.044969     -0.039550     -0.066311
      0.58438      0.00000      5.33016         0.085915      0.000000     -0.118321
      3.07929      0.00000      0.70044        -0.100905      0.000000      0.003297
      2.67178      5.36301      1.56487         0.072951      0.042520     -0.026425
      2.67178     10.69259      1.56487         0.072951     -0.042520     -0.026425
      9.20707     11.79015      3.07763         0.044495      0.014408     -0.229242
      9.20707      4.26545      3.07763         0.044495     -0.014408     -0.229242
      1.07002     11.77793      8.65285        -0.007474     -0.032696     -0.003730
      1.07002      4.27767      8.65285        -0.007474      0.032696     -0.003730
      8.00905      0.00000      9.00222         0.056894      0.000000     -0.074022
      3.14316      8.02780      9.22133        -0.021298      0.000000      0.018742
      5.81397     12.32549      8.26314        -0.055396     -0.034520     -0.107953
      5.81397      3.73011      8.26314        -0.055396      0.034520     -0.107953
      8.44220     13.37776      7.20100        -0.058478     -0.158247      0.453196
      8.44220      2.67784      7.20100        -0.058478      0.158247      0.453196
      3.62506     10.80826      7.56870        -0.281979      0.213607      0.097592
      3.62506      5.24734      7.56870        -0.281979     -0.213607      0.097592
      9.16732      5.31410      0.57412        -0.059820      0.014389     -0.058868
      9.16732     10.74150      0.57412        -0.059820     -0.014389     -0.058868
      4.80157      2.93454      0.78390        -0.154156      0.000377      0.286147
      4.80157     13.12106      0.78390        -0.154156     -0.000377      0.286147
      1.79535      8.02780      5.23407        -0.005547      0.000000      0.022973
      8.12934      8.02780      9.18964        -0.135318      0.000000      0.131798
      2.92899     14.08523      6.38828         0.074366      0.044857     -0.029923
      2.92899      1.97037      6.38828         0.074366     -0.044857     -0.029923
      6.70204      0.00000      4.57658         0.169532      0.000000     -0.310422
      0.23282      0.00000      2.34311        -0.011683      0.000000     -0.053781
      5.61038      6.11997      3.40972        -0.007468      0.033453     -0.016720
      5.61038      9.93563      3.40972        -0.007468     -0.033453     -0.016720
      3.90970     11.79295      8.68788        -0.002923      0.016358      0.013837
      3.90970      4.26265      8.68788        -0.002923     -0.016358      0.013837
      8.83449     12.14930      8.00114         0.075922      0.021361     -0.126640
      8.83449      3.90630      8.00114         0.075922     -0.021361     -0.126640
      6.95605     13.35839      7.07533        -0.153145     -0.079214      0.021843
      6.95605      2.69721      7.07533        -0.153145      0.079214      0.021843
      8.79624     14.56065      8.11422        -0.100865     -0.003391      0.032842
      8.79624      1.49495      8.11422        -0.100865      0.003391      0.032842
      3.96225      9.44397      8.09199         0.030483     -0.252644      0.062761
      3.96225      6.61163      8.09199         0.030483      0.252644      0.062761
      2.16076     10.87927      7.28474         0.176372     -0.054745     -0.038142
      2.16076      5.17633      7.28474         0.176372      0.054745     -0.038142
      9.13023     13.52090      5.95960         0.210856     -0.107340     -0.318453
      9.13023      2.53470      5.95960         0.210856      0.107340     -0.318453
      4.50056     11.09154      6.43982         0.100126      0.178701     -0.045867
      4.50056      4.96406      6.43982         0.100126     -0.178701     -0.045867
      1.42379      8.02780      8.17782        -0.159096      0.000000      0.374638
      8.02938     10.99331      4.68888        -0.010473     -0.053057     -0.083571
      8.02938      5.06229      4.68888        -0.010473      0.053057     -0.083571
      1.63080     13.68076      8.95821        -0.034209      0.010276      0.025897
      1.63080      2.37484      8.95821        -0.034209     -0.010276      0.025897
      6.36674     10.51267      8.94638         0.044614      0.078930     -0.027178
      6.36674      5.54293      8.94638         0.044614     -0.078930     -0.027178
      1.21800     10.87858      4.32698         0.021533      0.274290      0.047378
      1.21800      5.17702      4.32698         0.021533     -0.274290      0.047378
      3.21278      8.02780      2.24787         0.380572      0.000000     -0.187000
      4.64265      4.30590      0.26618        -0.071371      0.173284      0.042492
      4.64265     11.74970      0.26618        -0.071371     -0.173284      0.042492
      9.18317      3.85649      0.96901         0.076442      0.168452     -0.025893
      9.18317     12.19911      0.96901         0.076442     -0.168452     -0.025893
      0.74889      5.65291     -0.23121         0.003756     -0.041293      0.089552
      0.74889     10.40269     -0.23121         0.003756      0.041293      0.089552
      7.92734      5.71184     -0.09548        -0.053418     -0.019687     -0.009641
      7.92734     10.34376     -0.09548        -0.053418      0.019687     -0.009641
      4.44095      1.96033     -0.25770        -0.113847     -0.175523     -0.063462
      4.44095     14.09527     -0.25770        -0.113847      0.175523     -0.063462
      6.21883      2.72751      1.18433         0.094418     -0.125963      0.169109
      6.21883     13.32809      1.18433         0.094418      0.125963      0.169109
      9.25118      6.01486      1.96120         0.094315     -0.152626      0.179723
      9.25118     10.04074      1.96120         0.094315      0.152626      0.179723
      3.90780      2.72819      2.01597         0.160179      0.020147     -0.253618
      3.90780     13.32741      2.01597         0.160179     -0.020147     -0.253618
      5.04575      8.02780     10.31060         0.043726      0.000000      0.045947
      6.40156      0.00000     10.02219         0.391283      0.000000      0.291838
     -0.23191      0.00000     10.58556         0.201270      0.000000     -0.605881
      1.10395      2.81802      3.15096        -0.291764     -0.107989      0.027685
      1.10395     13.23758      3.15096        -0.291764      0.107989      0.027685
      6.04096     13.39125      9.97971         0.072349     -0.035176      0.006878
      6.04096      2.66435      9.97971         0.072349      0.035176      0.006878
      0.92889     10.62244     10.32718         0.189156      0.057910     -0.170735
      0.92889      5.43316     10.32718         0.189156     -0.057910     -0.170735
      7.85181      2.69631      3.09384         0.204766     -0.199174      0.175994
      7.85181     13.35929      3.09384         0.204766      0.199174      0.175994
      5.27700      0.00000      7.15582        -0.121275      0.000000     -0.283578
      1.48142      8.02780      7.17154        -0.081446      0.000000     -0.109681
      0.47452      8.02780      8.46872         0.221494      0.000000     -0.140270
      7.23863     10.50438      4.26515         0.055144      0.052704      0.043012
      7.23863      5.55122      4.26515         0.055144     -0.052704      0.043012
      8.60427     10.31624      5.08578        -0.026768     -0.058793     -0.082329
      8.60427      5.73936      5.08578        -0.026768      0.058793     -0.082329
      2.23635     13.85753      8.13141        -0.027984      0.103912     -0.009693
      2.23635      2.19807      8.13141        -0.027984     -0.103912     -0.009693
      0.80611     14.18788      8.73289         0.065161     -0.005404     -0.004694
      0.80611      1.86772      8.73289         0.065161      0.005404     -0.004694
      7.15395      9.93192      8.82085         0.154248     -0.004225      0.037466
      7.15395      6.12368      8.82085         0.154248      0.004225      0.037466
      5.59663      9.89533      8.89796        -0.026739      0.120841     -0.011420
      5.59663      6.16027      8.89796        -0.026739     -0.120841     -0.011420
      1.36847      9.92175      4.52267        -0.010509     -0.147975      0.006163
      1.36847      6.13385      4.52267        -0.010509      0.147975      0.006163
      1.53873     11.35255      5.11804         0.006017     -0.022947     -0.087403
      1.53873      4.70305      5.11804         0.006017      0.022947     -0.087403
      2.73669      8.02780      3.09380        -0.238970      0.000000      0.308406
      4.16089      8.02780      2.52005        -0.272772      0.000000     -0.103634
      5.08445      8.02780     11.28396        -0.120475      0.000000      0.012235
      5.99156      8.02780     10.00128         0.051836      0.000000      0.014884
      5.22640      0.00000      8.11593         0.039850      0.000000      0.299535
     -0.46691      0.00000     11.51318        -0.277305      0.000000      0.748806
      5.44342      0.00000      9.96402        -0.382860      0.000000      0.012208
      0.74223      0.00000     10.54611        -0.079426      0.000000     -0.171552
      2.00541      2.76077      3.49765         0.259311      0.050665     -0.173772
      2.00541     13.29483      3.49765         0.259311     -0.050665     -0.173772
      0.95895      2.01729      2.58352         0.030367      0.028233      0.112229
      0.95895     14.03831      2.58352         0.030367     -0.028233      0.112229
      5.49115     13.03824     10.69518        -0.051080     -0.001833      0.197306
      5.49115      3.01736     10.69518        -0.051080      0.001833      0.197306
      6.27402     14.34663     10.19055        -0.109499     -0.016253     -0.214857
      6.27402      1.70897     10.19055        -0.109499      0.016253     -0.214857
      0.04940     10.31297     10.61015        -0.232975     -0.133623      0.012632
      0.04940      5.74263     10.61015        -0.232975      0.133623      0.012632
      1.52962      9.82181     10.46908        -0.029824      0.100054     -0.035610
      1.52962      6.23379     10.46908        -0.029824     -0.100054     -0.035610
      8.33192      1.85162      2.94156        -0.058401      0.078907      0.047367
      8.33192     14.20398      2.94156        -0.058401     -0.078907      0.047367
      7.23252      2.74701      2.27903        -0.100608      0.065398     -0.179295
      7.23252     13.30859      2.27903        -0.100608     -0.065398     -0.179295
      6.16892      0.00000      5.76926        -0.083936      0.000000      0.352041
      4.33944      0.00000      6.83384         0.147602      0.000000      0.055104
 -----------------------------------------------------------------------------------
    total drift:                               -0.003493      0.000000      0.019171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.0465127063 eV

  energy  without entropy=     -665.9791206142  energy(sigma->0) =     -666.01281666
 
 d Force = 0.3586295E-01[-0.193E-02, 0.737E-01]  d Energy = 0.3597863E-01-0.116E-03
 d Force = 0.8555314E+02[ 0.859E+02, 0.852E+02]  d Ewald  = 0.8555250E+02 0.643E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3178575E-01  (-0.8170154E+00)
 number of electron     559.9999897 magnetization 
 augmentation part       34.6163548 magnetization 

  free energy =  -0.657734319407E+03  energy without entropy=  -0.657668122181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3059734E-01  (-0.2642887E-01)
 number of electron     559.9999896 magnetization 
 augmentation part       34.5085313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3226
  0.3226

  free energy =  -0.657764916745E+03  energy without entropy=  -0.657687828358E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1269176E-01  (-0.3345767E-01)
 number of electron     559.9999899 magnetization 
 augmentation part       34.7278416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4729
  0.8541  0.0916

  free energy =  -0.657777608510E+03  energy without entropy=  -0.657727551774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1982589E-01  (-0.1998467E-01)
 number of electron     559.9999896 magnetization 
 augmentation part       34.6299207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3747
  0.9015  0.1296  0.0931

  free energy =  -0.657757782618E+03  energy without entropy=  -0.657697315421E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.6622099E-02  (-0.9826766E-02)
 number of electron     559.9999898 magnetization 
 augmentation part       34.6148016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5708
  1.0488  1.0488  0.1040  0.0815

  free energy =  -0.657751160519E+03  energy without entropy=  -0.657684865123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.4716455E-03  (-0.2635840E-02)
 number of electron     559.9999897 magnetization 
 augmentation part       34.6061998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6917
  1.7015  1.0562  0.5169  0.1037  0.0803

  free energy =  -0.657750688873E+03  energy without entropy=  -0.657683280086E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.2681044E-03  (-0.4239641E-03)
 number of electron     559.9999897 magnetization 
 augmentation part       34.6061998 magnetization 

  free energy =  -0.657750420769E+03  energy without entropy=  -0.657680857114E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3709       2 -39.3175       3 -38.5573       4 -38.5573       5 -39.1595
       6 -37.5963       7 -37.3307       8 -37.3307       9 -42.1000      10 -42.1000
      11 -44.9224      12 -44.9224      13 -45.0869      14 -44.4072      15 -44.9770
      16 -44.9770      17-100.0214      18-100.0214      19-100.0985      20-100.0985
      21 -96.2007      22 -96.2007      23 -96.1667      24 -96.1667      25 -97.4788
      26 -98.5158      27 -97.1147      28 -97.1147      29 -98.5224      30 -96.2712
      31 -96.1020      32 -96.1020      33 -79.6758      34 -79.6758      35 -79.7461
      36 -79.7461      37 -79.8175      38 -79.8175      39 -79.9925      40 -79.9925
      41 -79.8860      42 -79.8860      43 -79.8779      44 -79.8779      45 -79.1058
      46 -79.1058      47 -79.4030      48 -79.4030      49 -79.6204      50 -78.5060
      51 -78.5060      52 -79.9958      53 -79.9958      54 -80.5483      55 -80.5483
      56 -78.8219      57 -78.8219      58 -77.5922      59 -75.9016      60 -75.9016
      61 -76.0353      62 -76.0353      63 -75.8677      64 -75.8677      65 -75.8593
      66 -75.8593      67 -75.8609      68 -75.8609      69 -76.1482      70 -76.1482
      71 -76.0884      72 -76.0884      73 -75.8632      74 -75.8632      75 -80.8568
      76 -79.8516      77 -82.0954      78 -78.4392      79 -78.4392      80 -81.1935
      81 -81.1935      82 -81.2337      83 -81.2337      84 -77.6083      85 -77.6083
      86 -79.4733      87 -42.4966      88 -43.0829      89 -41.2206      90 -41.2206
      91 -42.6627      92 -42.6627      93 -42.4020      94 -42.4020      95 -43.6338
      96 -43.6338      97 -43.8858      98 -43.8858      99 -44.0333     100 -44.0333
     101 -42.1723     102 -42.1723     103 -42.7360     104 -42.7360     105 -41.6739
     106 -41.3080     107 -44.6419     108 -44.1267     109 -43.9511     110 -45.9991
     111 -44.7788     112 -45.8042     113 -42.4127     114 -42.4127     115 -41.6691
     116 -41.6691     117 -45.1832     118 -45.1832     119 -44.1911     120 -44.1911
     121 -44.9047     122 -44.9047     123 -44.0411     124 -44.0411     125 -41.4861
     126 -41.4861     127 -40.2059     128 -40.2059     129 -41.8734     130 -42.6896
 
 
 
 E-fermi :  -2.1012     XC(G=0):  -4.2214     alpha+bet : -3.1975

 Fermi energy:        -2.1011839999

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0412      2.00000
      2     -31.8758      2.00000
      3     -31.2767      2.00000
      4     -31.2767      2.00000
      5     -30.3185      2.00000
      6     -30.0857      2.00000
      7     -30.0673      2.00000
      8     -30.0666      2.00000
      9     -28.5808      2.00000
     10     -28.5734      2.00000
     11     -28.4279      2.00000
     12     -28.4218      2.00000
     13     -26.7863      2.00000
     14     -25.8391      2.00000
     15     -25.7866      2.00000
     16     -25.7139      2.00000
     17     -25.7121      2.00000
     18     -25.4658      2.00000
     19     -25.2131      2.00000
     20     -25.1734      2.00000
     21     -24.6669      2.00000
     22     -24.6566      2.00000
     23     -24.6517      2.00000
     24     -24.6494      2.00000
     25     -24.6281      2.00000
     26     -24.6258      2.00000
     27     -24.5496      2.00000
     28     -24.5419      2.00000
     29     -24.4000      2.00000
     30     -24.3800      2.00000
     31     -24.3679      2.00000
     32     -24.3068      2.00000
     33     -24.2269      2.00000
     34     -24.1898      2.00000
     35     -24.1871      2.00000
     36     -24.1558      2.00000
     37     -24.1288      2.00000
     38     -24.1286      2.00000
     39     -24.1075      2.00000
     40     -24.0818      2.00000
     41     -23.8685      2.00000
     42     -23.5360      2.00000
     43     -23.5320      2.00000
     44     -23.0942      2.00000
     45     -23.0934      2.00000
     46     -23.0637      2.00000
     47     -23.0610      2.00000
     48     -22.3459      2.00000
     49     -22.2797      2.00000
     50     -22.2777      2.00000
     51     -20.6700      2.00000
     52     -20.6689      2.00000
     53     -20.5395      2.00000
     54     -20.5375      2.00000
     55     -20.5209      2.00000
     56     -20.5160      2.00000
     57     -20.4597      2.00000
     58     -20.4555      2.00000
     59     -20.1640      2.00000
     60     -20.1628      2.00000
     61     -20.1567      2.00000
     62     -20.1540      2.00000
     63     -18.6890      2.00000
     64     -18.0532      2.00000
     65     -17.1316      2.00000
     66     -16.7456      2.00000
     67     -16.6824      2.00000
     68     -15.9722      2.00000
     69     -15.9520      2.00000
     70     -15.8847      2.00000
     71     -15.5946      2.00000
     72     -15.4033      2.00000
     73     -15.3648      2.00000
     74     -15.3487      2.00000
     75     -15.3384      2.00000
     76     -15.2409      2.00000
     77     -14.8071      2.00000
     78     -14.8040      2.00000
     79     -14.7717      2.00000
     80     -14.7672      2.00000
     81     -14.7473      2.00000
     82     -14.7417      2.00000
     83     -14.6379      2.00000
     84     -14.4397      2.00000
     85     -14.3441      2.00000
     86     -14.2915      2.00000
     87     -14.1393      2.00000
     88     -13.9041      2.00000
     89     -13.8964      2.00000
     90     -13.7980      2.00000
     91     -13.7783      2.00000
     92     -13.6546      2.00000
     93     -13.6372      2.00000
     94     -13.6362      2.00000
     95     -13.6303      2.00000
     96     -13.6013      2.00000
     97     -13.5996      2.00000
     98     -13.5794      2.00000
     99     -13.5462      2.00000
    100     -13.5399      2.00000
    101     -13.5157      2.00000
    102     -13.4124      2.00000
    103     -13.3986      2.00000
    104     -13.3191      2.00000
    105     -13.0613      2.00000
    106     -12.9848      2.00000
    107     -12.4806      2.00000
    108     -12.3253      2.00000
    109     -12.2953      2.00000
    110     -12.2247      2.00000
    111     -12.1990      2.00000
    112     -12.1304      2.00000
    113     -12.0360      2.00000
    114     -11.8859      2.00000
    115     -11.8836      2.00000
    116     -11.7694      2.00000
    117     -11.7136      2.00000
    118     -11.6682      2.00000
    119     -11.6645      2.00000
    120     -11.4764      2.00000
    121     -11.3577      2.00000
    122     -11.2883      2.00000
    123     -11.1625      2.00000
    124     -11.1518      2.00000
    125     -11.0507      2.00000
    126     -11.0375      2.00000
    127     -10.9971      2.00000
    128     -10.9903      2.00000
    129     -10.9864      2.00000
    130     -10.9590      2.00000
    131     -10.8853      2.00000
    132     -10.8605      2.00000
    133     -10.7283      2.00000
    134     -10.7151      2.00000
    135     -10.6211      2.00000
    136     -10.6117      2.00000
    137     -10.3618      2.00000
    138     -10.3307      2.00000
    139     -10.2513      2.00000
    140     -10.0864      2.00000
    141     -10.0679      2.00000
    142     -10.0648      2.00000
    143     -10.0562      2.00000
    144      -9.6566      2.00000
    145      -9.6228      2.00000
    146      -9.5959      2.00000
    147      -9.4959      2.00000
    148      -9.4883      2.00000
    149      -9.1126      2.00000
    150      -9.1098      2.00000
    151      -8.8764      2.00000
    152      -8.8210      2.00000
    153      -8.8004      2.00000
    154      -8.7187      2.00000
    155      -8.7113      2.00000
    156      -8.6314      2.00000
    157      -8.5611      2.00000
    158      -8.5220      2.00000
    159      -8.4636      2.00000
    160      -8.4461      2.00000
    161      -8.4361      2.00000
    162      -8.2804      2.00000
    163      -8.2682      2.00000
    164      -8.2552      2.00000
    165      -8.2179      2.00000
    166      -8.1996      2.00000
    167      -8.1719      2.00000
    168      -8.1057      2.00000
    169      -8.0806      2.00000
    170      -8.0522      2.00000
    171      -8.0283      2.00000
    172      -8.0151      2.00000
    173      -7.9914      2.00000
    174      -7.9557      2.00000
    175      -7.9324      2.00000
    176      -7.9239      2.00000
    177      -7.8609      2.00000
    178      -7.8520      2.00000
    179      -7.8089      2.00000
    180      -7.7035      2.00000
    181      -7.6771      2.00000
    182      -7.6454      2.00000
    183      -7.6067      2.00000
    184      -7.5484      2.00000
    185      -7.5394      2.00000
    186      -7.4696      2.00000
    187      -7.4671      2.00000
    188      -7.4256      2.00000
    189      -7.4041      2.00000
    190      -7.4005      2.00000
    191      -7.3854      2.00000
    192      -7.3498      2.00000
    193      -7.3083      2.00000
    194      -7.2857      2.00000
    195      -7.2856      2.00000
    196      -7.2824      2.00000
    197      -7.2499      2.00000
    198      -7.2456      2.00000
    199      -7.1949      2.00000
    200      -6.6991      2.00000
    201      -6.5880      2.00000
    202      -6.5775      2.00000
    203      -6.5691      2.00000
    204      -6.5337      2.00000
    205      -6.5270      2.00000
    206      -6.4144      2.00000
    207      -6.4060      2.00000
    208      -6.3660      2.00000
    209      -6.2511      2.00000
    210      -6.2500      2.00000
    211      -6.2219      2.00000
    212      -6.1642      2.00000
    213      -6.1049      2.00000
    214      -6.0875      2.00000
    215      -6.0838      2.00000
    216      -6.0322      2.00000
    217      -6.0270      2.00000
    218      -5.9974      2.00000
    219      -5.9971      2.00000
    220      -5.9684      2.00000
    221      -5.8785      2.00000
    222      -5.7978      2.00000
    223      -5.7381      2.00000
    224      -5.6089      2.00000
    225      -5.5667      2.00000
    226      -5.4001      2.00000
    227      -5.3870      2.00000
    228      -5.3319      2.00000
    229      -5.2701      2.00000
    230      -5.2562      2.00000
    231      -5.1549      2.00000
    232      -5.1202      2.00000
    233      -5.0757      2.00000
    234      -5.0274      2.00000
    235      -5.0149      2.00000
    236      -4.8450      2.00000
    237      -4.7550      2.00000
    238      -4.7499      2.00000
    239      -4.7099      2.00000
    240      -4.6522      2.00000
    241      -4.5464      2.00000
    242      -4.4965      2.00000
    243      -4.4703      2.00000
    244      -4.4552      2.00000
    245      -4.4523      2.00000
    246      -4.4476      2.00000
    247      -4.3830      2.00000
    248      -4.3537      2.00000
    249      -4.2776      2.00000
    250      -4.2553      2.00000
    251      -4.2285      2.00000
    252      -4.1844      2.00000
    253      -4.1319      2.00000
    254      -4.1202      2.00000
    255      -4.0934      2.00000
    256      -4.0797      2.00000
    257      -4.0610      2.00000
    258      -4.0414      2.00000
    259      -4.0194      2.00000
    260      -3.9755      2.00000
    261      -3.9418      2.00000
    262      -3.8972      2.00000
    263      -3.8476      2.00000
    264      -3.8355      2.00000
    265      -3.7944      2.00000
    266      -3.7721      2.00000
    267      -3.7206      2.00000
    268      -3.6127      2.00000
    269      -2.5932      2.00000
    270      -2.5528      2.00000
    271      -2.3286      2.00000
    272      -2.3196      2.00000
    273      -2.2879      2.00000
    274      -2.2861      2.00000
    275      -2.2331      1.99981
    276      -2.2245      1.99951
    277      -2.1829      1.97926
    278      -2.1796      1.97338
    279      -2.1686      1.94333
    280      -2.1222      1.44782
    281      -2.1098      1.19272
    282      -1.3700      0.00000
    283      -0.6212      0.00000
    284      -0.2498      0.00000
    285       0.0131      0.00000
    286       0.2507      0.00000
    287       0.2586      0.00000
    288       0.4525      0.00000
    289       0.7226      0.00000
    290       0.9684      0.00000
    291       1.0019      0.00000
    292       1.0646      0.00000
    293       1.1381      0.00000
    294       1.4723      0.00000
    295       1.6195      0.00000
    296       1.6674      0.00000
    297       1.9063      0.00000
    298       1.9406      0.00000
    299       1.9799      0.00000
    300       1.9979      0.00000
    301       2.0660      0.00000
    302       2.0718      0.00000
    303       2.1774      0.00000
    304       2.1828      0.00000
    305       2.2706      0.00000
    306       2.3382      0.00000
    307       2.3715      0.00000
    308       2.4112      0.00000
    309       2.4964      0.00000
    310       2.5529      0.00000
    311       2.5710      0.00000
    312       2.6089      0.00000
    313       2.7401      0.00000
    314       2.7472      0.00000
    315       2.7675      0.00000
    316       2.8532      0.00000
    317       2.9658      0.00000
    318       2.9734      0.00000
    319       3.0212      0.00000
    320       3.0350      0.00000
    321       3.0574      0.00000
    322       3.1016      0.00000
    323       3.1516      0.00000
    324       3.1670      0.00000
    325       3.2207      0.00000
    326       3.2904      0.00000
    327       3.3017      0.00000
    328       3.3225      0.00000
    329       3.3238      0.00000
    330       3.3784      0.00000
    331       3.4665      0.00000
    332       3.4753      0.00000
    333       3.5011      0.00000
    334       3.5281      0.00000
    335       3.6483      0.00000
    336       3.6510      0.00000
    337       3.6884      0.00000
    338       3.7210      0.00000
    339       3.7404      0.00000
    340       3.7940      0.00000
    341       3.8093      0.00000
    342       3.8596      0.00000
    343       3.8822      0.00000
    344       3.9073      0.00000
    345       3.9252      0.00000
    346       3.9592      0.00000
    347       3.9862      0.00000
    348       4.0134      0.00000
    349       4.0797      0.00000
    350       4.0928      0.00000
    351       4.1657      0.00000
    352       4.2322      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0412      2.00000
      2     -31.8758      2.00000
      3     -31.2767      2.00000
      4     -31.2767      2.00000
      5     -30.3185      2.00000
      6     -30.0857      2.00000
      7     -30.0673      2.00000
      8     -30.0666      2.00000
      9     -28.5806      2.00000
     10     -28.5731      2.00000
     11     -28.4282      2.00000
     12     -28.4221      2.00000
     13     -26.7863      2.00000
     14     -25.8391      2.00000
     15     -25.7866      2.00000
     16     -25.7140      2.00000
     17     -25.7121      2.00000
     18     -25.4657      2.00000
     19     -25.2131      2.00000
     20     -25.1735      2.00000
     21     -24.6672      2.00000
     22     -24.6562      2.00000
     23     -24.6529      2.00000
     24     -24.6506      2.00000
     25     -24.6269      2.00000
     26     -24.6246      2.00000
     27     -24.5506      2.00000
     28     -24.5433      2.00000
     29     -24.3892      2.00000
     30     -24.3764      2.00000
     31     -24.3762      2.00000
     32     -24.3084      2.00000
     33     -24.2277      2.00000
     34     -24.1883      2.00000
     35     -24.1857      2.00000
     36     -24.1567      2.00000
     37     -24.1320      2.00000
     38     -24.1292      2.00000
     39     -24.1068      2.00000
     40     -24.0821      2.00000
     41     -23.8686      2.00000
     42     -23.5360      2.00000
     43     -23.5320      2.00000
     44     -23.0942      2.00000
     45     -23.0933      2.00000
     46     -23.0645      2.00000
     47     -23.0617      2.00000
     48     -22.3458      2.00000
     49     -22.2787      2.00000
     50     -22.2768      2.00000
     51     -20.6700      2.00000
     52     -20.6689      2.00000
     53     -20.5401      2.00000
     54     -20.5382      2.00000
     55     -20.5198      2.00000
     56     -20.5149      2.00000
     57     -20.4603      2.00000
     58     -20.4560      2.00000
     59     -20.1643      2.00000
     60     -20.1632      2.00000
     61     -20.1567      2.00000
     62     -20.1540      2.00000
     63     -18.6890      2.00000
     64     -18.0533      2.00000
     65     -17.1317      2.00000
     66     -16.7457      2.00000
     67     -16.6823      2.00000
     68     -15.9720      2.00000
     69     -15.9518      2.00000
     70     -15.8846      2.00000
     71     -15.5945      2.00000
     72     -15.4029      2.00000
     73     -15.3658      2.00000
     74     -15.3485      2.00000
     75     -15.3384      2.00000
     76     -15.2415      2.00000
     77     -14.8060      2.00000
     78     -14.8036      2.00000
     79     -14.7710      2.00000
     80     -14.7667      2.00000
     81     -14.7471      2.00000
     82     -14.7414      2.00000
     83     -14.6382      2.00000
     84     -14.4338      2.00000
     85     -14.3522      2.00000
     86     -14.2848      2.00000
     87     -14.1425      2.00000
     88     -13.9097      2.00000
     89     -13.8964      2.00000
     90     -13.7985      2.00000
     91     -13.7783      2.00000
     92     -13.6554      2.00000
     93     -13.6402      2.00000
     94     -13.6362      2.00000
     95     -13.6275      2.00000
     96     -13.6042      2.00000
     97     -13.6002      2.00000
     98     -13.5753      2.00000
     99     -13.5453      2.00000
    100     -13.5393      2.00000
    101     -13.5179      2.00000
    102     -13.4196      2.00000
    103     -13.4034      2.00000
    104     -13.3177      2.00000
    105     -13.0516      2.00000
    106     -12.9577      2.00000
    107     -12.4729      2.00000
    108     -12.3332      2.00000
    109     -12.3124      2.00000
    110     -12.2673      2.00000
    111     -12.1992      2.00000
    112     -12.1267      2.00000
    113     -12.0401      2.00000
    114     -11.8733      2.00000
    115     -11.8120      2.00000
    116     -11.7557      2.00000
    117     -11.7518      2.00000
    118     -11.6973      2.00000
    119     -11.6764      2.00000
    120     -11.4718      2.00000
    121     -11.3555      2.00000
    122     -11.2917      2.00000
    123     -11.1605      2.00000
    124     -11.1359      2.00000
    125     -11.0484      2.00000
    126     -10.9990      2.00000
    127     -10.9973      2.00000
    128     -10.9886      2.00000
    129     -10.9829      2.00000
    130     -10.8896      2.00000
    131     -10.8852      2.00000
    132     -10.8682      2.00000
    133     -10.7561      2.00000
    134     -10.7387      2.00000
    135     -10.6769      2.00000
    136     -10.6584      2.00000
    137     -10.3598      2.00000
    138     -10.3406      2.00000
    139     -10.2514      2.00000
    140     -10.0916      2.00000
    141     -10.0710      2.00000
    142     -10.0651      2.00000
    143     -10.0591      2.00000
    144      -9.6589      2.00000
    145      -9.6290      2.00000
    146      -9.5655      2.00000
    147      -9.4881      2.00000
    148      -9.4728      2.00000
    149      -9.0270      2.00000
    150      -9.0227      2.00000
    151      -8.8823      2.00000
    152      -8.8525      2.00000
    153      -8.8345      2.00000
    154      -8.7750      2.00000
    155      -8.7261      2.00000
    156      -8.6337      2.00000
    157      -8.6089      2.00000
    158      -8.5275      2.00000
    159      -8.4862      2.00000
    160      -8.4610      2.00000
    161      -8.4491      2.00000
    162      -8.2733      2.00000
    163      -8.2522      2.00000
    164      -8.2409      2.00000
    165      -8.1900      2.00000
    166      -8.1662      2.00000
    167      -8.1143      2.00000
    168      -8.1061      2.00000
    169      -8.0965      2.00000
    170      -8.0613      2.00000
    171      -8.0552      2.00000
    172      -8.0083      2.00000
    173      -8.0060      2.00000
    174      -7.9506      2.00000
    175      -7.9129      2.00000
    176      -7.9002      2.00000
    177      -7.8659      2.00000
    178      -7.8426      2.00000
    179      -7.8248      2.00000
    180      -7.7021      2.00000
    181      -7.6804      2.00000
    182      -7.6570      2.00000
    183      -7.6230      2.00000
    184      -7.5248      2.00000
    185      -7.5023      2.00000
    186      -7.4615      2.00000
    187      -7.4502      2.00000
    188      -7.4328      2.00000
    189      -7.4292      2.00000
    190      -7.4014      2.00000
    191      -7.3937      2.00000
    192      -7.3499      2.00000
    193      -7.3012      2.00000
    194      -7.2931      2.00000
    195      -7.2835      2.00000
    196      -7.2809      2.00000
    197      -7.2578      2.00000
    198      -7.2515      2.00000
    199      -7.2039      2.00000
    200      -6.6873      2.00000
    201      -6.5980      2.00000
    202      -6.5940      2.00000
    203      -6.5777      2.00000
    204      -6.5506      2.00000
    205      -6.5196      2.00000
    206      -6.4510      2.00000
    207      -6.3830      2.00000
    208      -6.3503      2.00000
    209      -6.2493      2.00000
    210      -6.2460      2.00000
    211      -6.2120      2.00000
    212      -6.1905      2.00000
    213      -6.1163      2.00000
    214      -6.0837      2.00000
    215      -6.0825      2.00000
    216      -6.0245      2.00000
    217      -6.0179      2.00000
    218      -5.9993      2.00000
    219      -5.9950      2.00000
    220      -5.9745      2.00000
    221      -5.8784      2.00000
    222      -5.7980      2.00000
    223      -5.7358      2.00000
    224      -5.6157      2.00000
    225      -5.5654      2.00000
    226      -5.3923      2.00000
    227      -5.3682      2.00000
    228      -5.3280      2.00000
    229      -5.2688      2.00000
    230      -5.2479      2.00000
    231      -5.1593      2.00000
    232      -5.1119      2.00000
    233      -5.0679      2.00000
    234      -5.0256      2.00000
    235      -5.0108      2.00000
    236      -4.8709      2.00000
    237      -4.7709      2.00000
    238      -4.7515      2.00000
    239      -4.7168      2.00000
    240      -4.6468      2.00000
    241      -4.5233      2.00000
    242      -4.5203      2.00000
    243      -4.4929      2.00000
    244      -4.4761      2.00000
    245      -4.4611      2.00000
    246      -4.4441      2.00000
    247      -4.4073      2.00000
    248      -4.3537      2.00000
    249      -4.2842      2.00000
    250      -4.2508      2.00000
    251      -4.2018      2.00000
    252      -4.1842      2.00000
    253      -4.1341      2.00000
    254      -4.1234      2.00000
    255      -4.0978      2.00000
    256      -4.0847      2.00000
    257      -4.0670      2.00000
    258      -4.0496      2.00000
    259      -3.9994      2.00000
    260      -3.9685      2.00000
    261      -3.9551      2.00000
    262      -3.9146      2.00000
    263      -3.8574      2.00000
    264      -3.8266      2.00000
    265      -3.7983      2.00000
    266      -3.7672      2.00000
    267      -3.7180      2.00000
    268      -3.6112      2.00000
    269      -2.5940      2.00000
    270      -2.5534      2.00000
    271      -2.3068      2.00000
    272      -2.2978      2.00000
    273      -2.2874      2.00000
    274      -2.2868      2.00000
    275      -2.2445      1.99995
    276      -2.2322      1.99979
    277      -2.1705      1.95015
    278      -2.1605      1.90669
    279      -2.1328      1.62852
    280      -2.1193      1.39178
    281      -2.0820      0.58730
    282      -1.0826      0.00000
    283      -0.8031      0.00000
    284      -0.4376      0.00000
    285      -0.3422      0.00000
    286      -0.0582      0.00000
    287       0.5870      0.00000
    288       0.7527      0.00000
    289       0.8441      0.00000
    290       0.9577      0.00000
    291       1.0593      0.00000
    292       1.0842      0.00000
    293       1.4169      0.00000
    294       1.5424      0.00000
    295       1.5818      0.00000
    296       1.6018      0.00000
    297       1.6019      0.00000
    298       1.7744      0.00000
    299       1.8342      0.00000
    300       1.9759      0.00000
    301       2.0387      0.00000
    302       2.1683      0.00000
    303       2.1920      0.00000
    304       2.2957      0.00000
    305       2.3603      0.00000
    306       2.4377      0.00000
    307       2.4616      0.00000
    308       2.4633      0.00000
    309       2.5555      0.00000
    310       2.6155      0.00000
    311       2.6993      0.00000
    312       2.7656      0.00000
    313       2.7774      0.00000
    314       2.8290      0.00000
    315       2.8389      0.00000
    316       2.8393      0.00000
    317       2.9052      0.00000
    318       2.9312      0.00000
    319       2.9628      0.00000
    320       3.0339      0.00000
    321       3.0621      0.00000
    322       3.1256      0.00000
    323       3.1455      0.00000
    324       3.1790      0.00000
    325       3.1998      0.00000
    326       3.2008      0.00000
    327       3.2616      0.00000
    328       3.2626      0.00000
    329       3.3611      0.00000
    330       3.4149      0.00000
    331       3.4427      0.00000
    332       3.4573      0.00000
    333       3.4801      0.00000
    334       3.5612      0.00000
    335       3.5672      0.00000
    336       3.6093      0.00000
    337       3.6357      0.00000
    338       3.6533      0.00000
    339       3.7216      0.00000
    340       3.7309      0.00000
    341       3.7804      0.00000
    342       3.8067      0.00000
    343       3.8222      0.00000
    344       3.8888      0.00000
    345       3.8953      0.00000
    346       4.0112      0.00000
    347       4.0346      0.00000
    348       4.0364      0.00000
    349       4.0715      0.00000
    350       4.0908      0.00000
    351       4.1251      0.00000
    352       4.1313      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.644  -0.302   0.000  -0.001   0.003   0.000  -0.001   0.002
 -0.302  -1.861   0.000  -0.002   0.005   0.000  -0.002   0.004
  0.000   0.000 -17.267  -0.000  -0.000 -17.002  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.284  -0.001  -0.000 -17.019  -0.001
  0.003   0.005  -0.000  -0.001 -17.289  -0.000  -0.001 -17.023
  0.000   0.000 -17.002  -0.000  -0.000 -16.735  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.019  -0.001  -0.000 -16.751  -0.001
  0.002   0.004  -0.000  -0.001 -17.023  -0.000  -0.001 -16.755
 -0.000  -0.000   0.003   0.000   0.000   0.003   0.000   0.000
 -0.000  -0.000  -0.002   0.000   0.000  -0.001   0.000   0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000   0.000   0.004  -0.001   0.000   0.004  -0.001
 -0.009  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.030   0.069   0.000   0.030  -0.070   0.000   0.000   0.002   0.001   0.006
 -0.006   0.192   0.000   0.079  -0.210   0.000  -0.061   0.167   0.000   0.000  -0.011  -0.008  -0.021
  0.000   0.000   4.168   0.000   0.000  -2.023   0.000   0.000  -0.080   0.072   0.000   0.000   0.000
 -0.030   0.079   0.000   2.686  -0.242   0.000  -0.749   0.221   0.000   0.000  -0.007  -0.025  -0.046
  0.069  -0.210   0.000  -0.242   2.458   0.000   0.221  -0.565   0.000   0.000   0.028  -0.016   0.005
  0.000   0.000  -2.023   0.000   0.000   1.895   0.000   0.000   0.067  -0.061   0.000   0.000   0.000
  0.030  -0.061   0.000  -0.749   0.221   0.000   0.820  -0.202   0.000   0.000   0.010   0.016   0.040
 -0.070   0.167   0.000   0.221  -0.565   0.000  -0.202   0.680   0.000   0.000  -0.022   0.016  -0.011
  0.000   0.000  -0.080   0.000   0.000   0.067   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.072   0.000   0.000  -0.061   0.000   0.000  -0.003   0.009   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.007   0.028   0.000   0.010  -0.022   0.000   0.000   0.002  -0.001   0.002
  0.001  -0.008   0.000  -0.025  -0.016   0.000   0.016   0.016   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.021   0.000  -0.046   0.005   0.000   0.040  -0.011   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196120
  Edisp (eV):   -8.33885

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   90716.73186 89210.23005************    -0.00000    -0.00000   109.21901
  Hartree 99788.45417 98987.60025-87607.76688    -0.00000    -0.00000   161.98447
  E(xc)   -2501.20584 -2504.88450 -2504.74911    -0.00000    -0.00000     0.92558
  Local  ************************180898.74762     0.00000    -0.00000  -263.41292
  n-local  -662.39114  -677.53704  -674.81220     0.00000     0.00000    -9.14969
  augment   147.93956   161.20599   161.70066    -0.00000     0.00000    -1.62158
  Kinetic 10089.75027 10313.67942 10277.22919    -0.00000    -0.00000     0.30888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.55255    -8.94001    -7.14409    -0.00000     0.00000     0.38885
  -------------------------------------------------------------------------------------
  Total       1.86884     3.75952    -4.85377     0.00000     0.00000    -1.35739
  in kB       0.81265     1.63480    -2.11063     0.00000     0.00000    -0.59025
  external pressure =        0.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+03 -.438E-11 0.893E+03   -.157E+03 -.350E-13 -.893E+03   -.179E+01 0.000E+00 0.761E+00   -.231E-01 -.100E-11 -.102E+00
   -.150E+03 -.292E-11 -.522E+02   0.150E+03 -.767E-12 0.488E+02   0.686E+00 0.000E+00 0.355E+01   0.328E-01 -.196E-11 -.335E+00
   0.712E+02 -.697E+02 0.154E+03   -.712E+02 0.692E+02 -.156E+03   -.109E-01 0.485E+00 0.293E+01   -.866E-02 0.552E-01 -.335E+00
   0.712E+02 0.697E+02 0.154E+03   -.712E+02 -.692E+02 -.156E+03   -.109E-01 -.485E+00 0.293E+01   -.866E-02 -.552E-01 -.335E+00
   -.123E+03 -.232E-11 0.241E+02   0.124E+03 0.133E-13 -.259E+02   -.510E+00 0.000E+00 0.179E+01   -.628E-02 0.295E-12 -.223E+00
   0.147E+03 -.312E-12 0.983E+03   -.144E+03 0.977E-14 -.984E+03   -.250E+01 0.000E+00 0.157E+01   0.199E+00 -.265E-12 -.165E+00
   -.644E+02 -.966E+02 0.830E+03   0.652E+02 0.967E+02 -.833E+03   -.775E+00 0.885E-01 0.257E+01   0.108E+00 -.126E+00 -.213E+00
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   0.771E+02 0.250E+02 -.161E+03   -.848E+02 -.277E+02 0.164E+03   0.754E+01 0.257E+01 -.243E+01   -.397E-01 0.295E-01 0.558E-02
   0.771E+02 -.250E+02 -.161E+03   -.848E+02 0.277E+02 0.164E+03   0.754E+01 -.257E+01 -.243E+01   -.397E-01 -.295E-01 0.558E-02
   -.402E+02 0.588E+02 -.153E+03   0.445E+02 -.643E+02 0.154E+03   -.424E+01 0.547E+01 -.105E+01   -.194E-01 0.469E-01 0.416E-02
   -.402E+02 -.588E+02 -.153E+03   0.445E+02 0.643E+02 0.154E+03   -.424E+01 -.547E+01 -.105E+01   -.194E-01 -.469E-01 0.416E-02
   -.319E+02 0.825E+02 0.772E+02   0.357E+02 -.894E+02 -.783E+02   -.390E+01 0.691E+01 0.116E+01   -.651E-02 -.441E-03 -.269E-01
   -.319E+02 -.825E+02 0.772E+02   0.357E+02 0.894E+02 -.783E+02   -.390E+01 -.691E+01 0.116E+01   -.651E-02 0.441E-03 -.269E-01
   0.202E+02 0.136E+02 0.115E+03   -.240E+02 -.132E+02 -.120E+03   0.380E+01 -.379E+00 0.510E+01   -.163E-01 -.640E-03 -.337E-01
   0.202E+02 -.136E+02 0.115E+03   -.240E+02 0.132E+02 -.120E+03   0.380E+01 0.379E+00 0.510E+01   -.163E-01 0.640E-03 -.337E-01
   0.180E+02 0.127E-12 -.284E+02   -.201E+02 -.614E-13 0.333E+02   0.191E+01 0.000E+00 -.436E+01   0.232E-03 0.695E-13 -.272E-01
   0.758E+02 0.241E-12 -.209E+02   -.831E+02 -.980E-13 0.181E+02   0.740E+01 0.000E+00 0.279E+01   0.125E-02 0.115E-12 -.226E-01
 -----------------------------------------------------------------------------------------------
   0.341E+02 0.123E-10 -.273E+03   0.185E-12 -.137E-13 0.133E-11   -.342E+02 0.000E+00 0.285E+03   0.173E+00 0.326E-11 -.125E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.29651      8.02780      1.07924        -0.074464      0.000000      0.130079
      4.96178      8.02780      5.59893        -0.096956      0.000000     -0.031591
      5.33852     12.95304      4.21455         0.044965      0.038459     -0.063894
      5.33852      3.10256      4.21455         0.044965     -0.038459     -0.063894
      0.58423      0.00000      5.32410         0.089900      0.000000     -0.116358
      3.07234      0.00000      0.68895        -0.122206      0.000000      0.011641
      2.67142      5.36379      1.56070         0.061582      0.048210     -0.025245
      2.67142     10.69181      1.56070         0.061582     -0.048210     -0.025245
      9.20965     11.79318      3.07294         0.046670      0.024939     -0.209028
      9.20965      4.26242      3.07294         0.046670     -0.024939     -0.209028
      1.07000     11.77921      8.65376         0.005257     -0.027682     -0.024093
      1.07000      4.27639      8.65376         0.005257      0.027682     -0.024093
      8.00725      0.00000      9.00138         0.024886      0.000000     -0.047234
      3.14395      8.02780      9.22272        -0.055099      0.000000      0.077690
      5.80928     12.32539      8.26206        -0.073568     -0.042320     -0.110374
      5.80928      3.73021      8.26206        -0.073568      0.042320     -0.110374
      8.43907     13.37687      7.20442         0.055227     -0.183397      0.209239
      8.43907      2.67873      7.20442         0.055227      0.183397      0.209239
      3.62397     10.80733      7.57269        -0.208558      0.194652      0.041076
      3.62397      5.24827      7.57269        -0.208558     -0.194652      0.041076
      9.16584      5.32020      0.57478        -0.066313     -0.170870     -0.122622
      9.16584     10.73540      0.57478        -0.066313      0.170870     -0.122622
      4.80271      2.93345      0.78276        -0.241906     -0.035354      0.383618
      4.80271     13.12215      0.78276        -0.241906      0.035354      0.383618
      1.79174      8.02780      5.23695        -0.007253      0.000000      0.015848
      8.13230      8.02780      9.20067        -0.141443      0.000000      0.137513
      2.93272     14.08589      6.38887         0.071602      0.045626     -0.019205
      2.93272      1.96971      6.38887         0.071602     -0.045626     -0.019205
      6.69941      0.00000      4.58387         0.227041      0.000000     -0.433876
      0.23211      0.00000      2.33810        -0.021000      0.000000     -0.058936
      5.60904      6.11927      3.41006        -0.010055      0.032477     -0.021122
      5.60904      9.93633      3.41006        -0.010055     -0.032477     -0.021122
      3.90477     11.79050      8.69384        -0.001067      0.003315      0.028942
      3.90477      4.26510      8.69384        -0.001067     -0.003315      0.028942
      8.83357     12.14782      8.00022         0.080206      0.001029     -0.068379
      8.83357      3.90778      8.00022         0.080206     -0.001029     -0.068379
      6.95381     13.35553      7.07540        -0.162638     -0.067833      0.026382
      6.95381      2.70007      7.07540        -0.162638      0.067833      0.026382
      8.79130     14.55919      8.11642        -0.091262      0.015655      0.051204
      8.79130      1.49641      8.11642        -0.091262     -0.015655      0.051204
      3.96310      9.44033      8.09041         0.030985     -0.190223      0.053517
      3.96310      6.61527      8.09041         0.030985      0.190223      0.053517
      2.16193     10.87613      7.28409         0.112326     -0.036831     -0.019779
      2.16193      5.17947      7.28409         0.112326      0.036831     -0.019779
      9.13059     13.51799      5.96107         0.119301     -0.088926     -0.162862
      9.13059      2.53761      5.96107         0.119301      0.088926     -0.162862
      4.50235     11.09761      6.44619         0.087030      0.158012     -0.004563
      4.50235      4.95799      6.44619         0.087030     -0.158012     -0.004563
      1.42359      8.02780      8.18181        -0.153490      0.000000      0.291986
      8.03173     10.99104      4.68466        -0.004455     -0.054180     -0.087645
      8.03173      5.06456      4.68466        -0.004455      0.054180     -0.087645
      1.62942     13.68445      8.95689         0.003609     -0.011030      0.012851
      1.62942      2.37115      8.95689         0.003609      0.011030      0.012851
      6.36529     10.51365      8.94657         0.057670      0.073031     -0.020939
      6.36529      5.54195      8.94657         0.057670     -0.073031     -0.020939
      1.21997     10.88098      4.32406         0.019148      0.223845      0.032163
      1.21997      5.17462      4.32406         0.019148     -0.223845      0.032163
      3.21294      8.02780      2.24844         0.275752      0.000000     -0.117102
      4.64382      4.30529      0.26727        -0.042151      0.245956     -0.026543
      4.64382     11.75031      0.26727        -0.042151     -0.245956     -0.026543
      9.18369      3.85968      0.96736         0.067671      0.198592     -0.033477
      9.18369     12.19592      0.96736         0.067671     -0.198592     -0.033477
      0.74660      5.65532     -0.23114         0.016878     -0.000379      0.075434
      0.74660     10.40028     -0.23114         0.016878      0.000379      0.075434
      7.92427      5.71357     -0.09327        -0.039891      0.008604      0.011717
      7.92427     10.34203     -0.09327        -0.039891     -0.008604      0.011717
      4.43857      1.95995     -0.25791        -0.106166     -0.200131     -0.161342
      4.43857     14.09565     -0.25791        -0.106166      0.200131     -0.161342
      6.21656      2.72139      1.18603         0.193644     -0.123292      0.164392
      6.21656     13.33421      1.18603         0.193644      0.123292      0.164392
      9.25256      6.01264      1.96110         0.085695     -0.046215      0.245429
      9.25256     10.04296      1.96110         0.085695      0.046215      0.245429
      3.90679      2.72797      2.01286         0.136275      0.020432     -0.205073
      3.90679     13.32763      2.01286         0.136275     -0.020432     -0.205073
      5.04594      8.02780     10.31501         0.074735      0.000000      0.042452
      6.39637      0.00000     10.01989         0.303294      0.000000      0.284481
     -0.23221      0.00000     10.58656         0.001150      0.000000     -0.358225
      1.10481      2.81122      3.15611        -0.222519     -0.076106      0.073811
      1.10481     13.24438      3.15611        -0.222519      0.076106      0.073811
      6.04157     13.39246      9.97736         0.055893     -0.045354      0.039680
      6.04157      2.66314      9.97736         0.055893      0.045354      0.039680
      0.92954     10.62052     10.32524         0.104429      0.096379     -0.162367
      0.92954      5.43508     10.32524         0.104429     -0.096379     -0.162367
      7.85474      2.69401      3.09283         0.191419     -0.202900      0.161722
      7.85474     13.36159      3.09283         0.191419      0.202900      0.161722
      5.28051      0.00000      7.16146        -0.100320      0.000000     -0.173280
      1.48100      8.02780      7.17416        -0.083795      0.000000     -0.063590
      0.47420      8.02780      8.47133         0.217283      0.000000     -0.127395
      7.24112     10.50320      4.26008         0.052731      0.053759      0.047025
      7.24112      5.55240      4.26008         0.052731     -0.053759      0.047025
      8.60696     10.31243      5.07866        -0.029286     -0.051881     -0.083879
      8.60696      5.74317      5.07866        -0.029286      0.051881     -0.083879
      2.23700     13.86148      8.12995        -0.047589      0.095607      0.005269
      2.23700      2.19412      8.12995        -0.047589     -0.095607      0.005269
      0.80562     14.19131      8.73177         0.046240      0.004055     -0.011723
      0.80562      1.86429      8.73177         0.046240     -0.004055     -0.011723
      7.15454      9.93460      8.82587         0.145284      0.000972      0.034268
      7.15454      6.12100      8.82587         0.145284     -0.000972      0.034268
      5.59681      9.89459      8.89796        -0.028828      0.114176     -0.012719
      5.59681      6.16101      8.89796        -0.028828     -0.114176     -0.012719
      1.36803      9.92332      4.52047        -0.014699     -0.122735     -0.001482
      1.36803      6.13228      4.52047        -0.014699      0.122735     -0.001482
      1.53774     11.35298      5.11682         0.013743     -0.001739     -0.068601
      1.53774      4.70262      5.11682         0.013743      0.001739     -0.068601
      2.73416      8.02780      3.09510        -0.191000      0.000000      0.225820
      4.15936      8.02780      2.52209        -0.220121      0.000000     -0.089415
      5.08242      8.02780     11.28855        -0.127888      0.000000      0.006938
      5.99303      8.02780     10.00790         0.033327      0.000000      0.020333
      5.22387      0.00000      8.12279         0.051179      0.000000      0.219776
     -0.46887      0.00000     11.51842        -0.226689      0.000000      0.510399
      5.43567      0.00000      9.96577        -0.256337      0.000000      0.023127
      0.73928      0.00000     10.55060         0.061829      0.000000     -0.188375
      2.01390      2.76176      3.48796         0.192510      0.058086     -0.212180
      2.01390     13.29384      3.48796         0.192510     -0.058086     -0.212180
      0.96005      2.01413      2.58508         0.028199     -0.003824      0.091844
      0.96005     14.04147      2.58508         0.028199      0.003824      0.091844
      5.49627     13.04361     10.69909        -0.035892     -0.005532      0.166047
      5.49627      3.01199     10.69909        -0.035892      0.005532      0.166047
      6.27699     14.34780     10.18565        -0.115479     -0.005292     -0.219724
      6.27699      1.70780     10.18565        -0.115479      0.005292     -0.219724
      0.04826     10.31053     10.60565        -0.182248     -0.125780     -0.000006
      0.04826      5.74507     10.60565        -0.182248      0.125780     -0.000006
      1.53048      9.82076     10.46612         0.013085      0.032906     -0.024986
      1.53048      6.23484     10.46612         0.013085     -0.032906     -0.024986
      8.33367      1.84823      2.94378        -0.052216      0.072914      0.044642
      8.33367     14.20737      2.94378        -0.052216     -0.072914      0.044642
      7.23653      2.74289      2.27702        -0.092309      0.067642     -0.160834
      7.23653     13.31271      2.27702        -0.092309     -0.067642     -0.160834
      6.17393      0.00000      5.77417        -0.135076      0.000000      0.463198
      4.34486      0.00000      6.83672         0.112400      0.000000      0.032921
 -----------------------------------------------------------------------------------
    total drift:                                0.006202      0.000000      0.014034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.0892679560 eV

  energy  without entropy=     -666.0197043010  energy(sigma->0) =     -666.05448613
 
 d Force = 0.4234384E-01[ 0.370E-01, 0.477E-01]  d Energy = 0.4275525E-01-0.411E-03
 d Force = 0.4520391E+02[ 0.453E+02, 0.451E+02]  d Ewald  = 0.4520402E+02-0.109E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.042755  1 .order   -0.042344   -0.047738   -0.036950
  (g-gl).g = 0.379E+00      g.g   = 0.338E+00  gl.gl    = 0.262E+00
 g(Force)  = 0.338E+00   g(Stress)= 0.000E+00 ortho     =-0.460E-02
 gamma     =   1.44597
 trial     =   0.14400
 opt step  =   0.57602  (harmonic =   0.63725) maximal distance =0.04413338
 next E    =  -666.152138   (d E  =  -0.10563)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.6240960E-01  (-0.7346986E+01)
 number of electron     559.9999976 magnetization 
 augmentation part       34.6350853 magnetization 

  free energy =  -0.657688279278E+03  energy without entropy=  -0.657624263080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2640049E+00  (-0.2921854E+00)
 number of electron     559.9999973 magnetization 
 augmentation part       34.4497278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3455
  0.3455

  free energy =  -0.657952284225E+03  energy without entropy=  -0.657892143696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2896383E-01  (-0.4212586E+00)
 number of electron     559.9999977 magnetization 
 augmentation part       34.7071079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5209
  0.8864  0.1555

  free energy =  -0.657981248056E+03  energy without entropy=  -0.657930327278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1075171E+00  (-0.2180360E-01)
 number of electron     559.9999978 magnetization 
 augmentation part       34.7664469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4512
  0.9125  0.2205  0.2205

  free energy =  -0.657873730990E+03  energy without entropy=  -0.657830095092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1844998E-02  (-0.6151622E-01)
 number of electron     559.9999976 magnetization 
 augmentation part       34.5219659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6297
  1.1273  1.1273  0.1758  0.0885

  free energy =  -0.657871885991E+03  energy without entropy=  -0.657803169436E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4039726E-01  (-0.1821230E+00)
 number of electron     559.9999972 magnetization 
 augmentation part       34.4695950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6046
  1.4609  1.0518  0.2129  0.2129  0.0846

  free energy =  -0.657912283246E+03  energy without entropy=  -0.657851441933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5470156E-01  (-0.1553002E-01)
 number of electron     559.9999975 magnetization 
 augmentation part       34.5594189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6469
  1.8402  1.0427  0.4611  0.2541  0.1972  0.0863

  free energy =  -0.657857581684E+03  energy without entropy=  -0.657789630734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1999303E-01  (-0.7254492E-02)
 number of electron     559.9999976 magnetization 
 augmentation part       34.6640983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6563
  2.0245  0.9533  0.6266  0.4322  0.2757  0.1956  0.0860

  free energy =  -0.657837588653E+03  energy without entropy=  -0.657780688529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.4193357E-02  (-0.6743234E-03)
 number of electron     559.9999976 magnetization 
 augmentation part       34.6409624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7352
  2.2068  0.9391  0.9391  0.8317  0.4165  0.2671  0.1956  0.0860

  free energy =  -0.657833395296E+03  energy without entropy=  -0.657773040190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.2549391E-02  (-0.6548470E-03)
 number of electron     559.9999976 magnetization 
 augmentation part       34.6131205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.2085  1.2325  1.2325  0.9541  0.6463  0.4343  0.2683  0.1956  0.0860

  free energy =  -0.657830845905E+03  energy without entropy=  -0.657764118409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1823014E-04  (-0.2527107E-03)
 number of electron     559.9999976 magnetization 
 augmentation part       34.6131205 magnetization 

  free energy =  -0.657830827675E+03  energy without entropy=  -0.657763008755E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4071       2 -39.2960       3 -38.5470       4 -38.5470       5 -39.1369
       6 -37.5827       7 -37.3403       8 -37.3403       9 -42.0860      10 -42.0860
      11 -44.9443      12 -44.9443      13 -45.1120      14 -44.3958      15 -44.9533
      16 -44.9533      17 -99.9926      18 -99.9926      19-100.0872      20-100.0872
      21 -96.2107      22 -96.2107      23 -96.1589      24 -96.1589      25 -97.4779
      26 -98.5056      27 -97.0884      28 -97.0884      29 -98.5483      30 -96.2580
      31 -96.0994      32 -96.0994      33 -79.6785      34 -79.6785      35 -79.7274
      36 -79.7274      37 -79.8070      38 -79.8070      39 -80.0293      40 -80.0293
      41 -79.8750      42 -79.8750      43 -79.8814      44 -79.8814      45 -78.9856
      46 -78.9856      47 -79.3661      48 -79.3661      49 -79.6119      50 -78.4663
      51 -78.4663      52 -79.9793      53 -79.9793      54 -80.5325      55 -80.5325
      56 -78.8130      57 -78.8130      58 -77.6088      59 -75.8984      60 -75.8984
      61 -75.9881      62 -75.9881      63 -75.8743      64 -75.8743      65 -75.8685
      66 -75.8685      67 -75.8520      68 -75.8520      69 -76.1410      70 -76.1410
      71 -76.1681      72 -76.1681      73 -75.8470      74 -75.8470      75 -80.8397
      76 -79.8381      77 -82.0900      78 -78.4080      79 -78.4080      80 -81.1707
      81 -81.1707      82 -81.2330      83 -81.2330      84 -77.6152      85 -77.6152
      86 -79.4330      87 -42.4442      88 -43.0844      89 -41.2000      90 -41.2000
      91 -42.6219      92 -42.6219      93 -42.3382      94 -42.3382      95 -43.6598
      96 -43.6598      97 -43.8768      98 -43.8768      99 -44.0231     100 -44.0231
     101 -42.1494     102 -42.1494     103 -42.7372     104 -42.7372     105 -41.6192
     106 -41.3634     107 -44.6228     108 -44.0893     109 -43.8421     110 -45.8287
     111 -44.6802     112 -45.9005     113 -42.2886     114 -42.2886     115 -41.6752
     116 -41.6752     117 -45.1368     118 -45.1368     119 -44.1646     120 -44.1646
     121 -44.8605     122 -44.8605     123 -44.0695     124 -44.0695     125 -41.4933
     126 -41.4933     127 -40.2144     128 -40.2144     129 -42.0008     130 -42.6864
 
 
 
 E-fermi :  -2.0985     XC(G=0):  -4.2205     alpha+bet : -3.1975

 Fermi energy:        -2.0985447639

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0202      2.00000
      2     -31.8518      2.00000
      3     -31.2658      2.00000
      4     -31.2657      2.00000
      5     -30.3053      2.00000
      6     -30.1226      2.00000
      7     -30.0769      2.00000
      8     -30.0763      2.00000
      9     -28.5631      2.00000
     10     -28.5554      2.00000
     11     -28.3973      2.00000
     12     -28.3908      2.00000
     13     -26.7587      2.00000
     14     -25.8120      2.00000
     15     -25.7586      2.00000
     16     -25.7045      2.00000
     17     -25.7025      2.00000
     18     -25.4390      2.00000
     19     -25.1965      2.00000
     20     -25.1565      2.00000
     21     -24.7065      2.00000
     22     -24.7041      2.00000
     23     -24.6556      2.00000
     24     -24.6515      2.00000
     25     -24.6493      2.00000
     26     -24.6434      2.00000
     27     -24.5500      2.00000
     28     -24.5411      2.00000
     29     -24.3798      2.00000
     30     -24.3305      2.00000
     31     -24.3191      2.00000
     32     -24.2799      2.00000
     33     -24.2046      2.00000
     34     -24.1678      2.00000
     35     -24.1611      2.00000
     36     -24.1085      2.00000
     37     -24.1045      2.00000
     38     -24.0878      2.00000
     39     -24.0780      2.00000
     40     -24.0652      2.00000
     41     -23.8077      2.00000
     42     -23.5237      2.00000
     43     -23.5198      2.00000
     44     -23.0543      2.00000
     45     -23.0536      2.00000
     46     -23.0215      2.00000
     47     -23.0183      2.00000
     48     -22.3485      2.00000
     49     -22.2841      2.00000
     50     -22.2822      2.00000
     51     -20.7018      2.00000
     52     -20.7016      2.00000
     53     -20.5745      2.00000
     54     -20.5731      2.00000
     55     -20.5692      2.00000
     56     -20.5636      2.00000
     57     -20.4675      2.00000
     58     -20.4627      2.00000
     59     -20.1857      2.00000
     60     -20.1839      2.00000
     61     -20.1446      2.00000
     62     -20.1435      2.00000
     63     -18.7676      2.00000
     64     -18.0381      2.00000
     65     -17.1245      2.00000
     66     -16.7178      2.00000
     67     -16.6546      2.00000
     68     -15.9673      2.00000
     69     -15.9423      2.00000
     70     -15.8802      2.00000
     71     -15.5751      2.00000
     72     -15.3794      2.00000
     73     -15.3341      2.00000
     74     -15.3286      2.00000
     75     -15.3189      2.00000
     76     -15.2200      2.00000
     77     -14.7946      2.00000
     78     -14.7916      2.00000
     79     -14.7599      2.00000
     80     -14.7553      2.00000
     81     -14.7368      2.00000
     82     -14.7310      2.00000
     83     -14.5924      2.00000
     84     -14.4295      2.00000
     85     -14.3315      2.00000
     86     -14.2858      2.00000
     87     -14.1114      2.00000
     88     -13.8837      2.00000
     89     -13.8539      2.00000
     90     -13.7858      2.00000
     91     -13.7670      2.00000
     92     -13.6722      2.00000
     93     -13.6480      2.00000
     94     -13.6470      2.00000
     95     -13.6343      2.00000
     96     -13.6107      2.00000
     97     -13.5949      2.00000
     98     -13.5880      2.00000
     99     -13.5609      2.00000
    100     -13.5500      2.00000
    101     -13.5461      2.00000
    102     -13.4240      2.00000
    103     -13.4105      2.00000
    104     -13.2937      2.00000
    105     -13.0529      2.00000
    106     -12.9779      2.00000
    107     -12.4711      2.00000
    108     -12.3098      2.00000
    109     -12.2808      2.00000
    110     -12.1877      2.00000
    111     -12.1564      2.00000
    112     -12.1075      2.00000
    113     -12.0347      2.00000
    114     -11.8620      2.00000
    115     -11.8611      2.00000
    116     -11.7429      2.00000
    117     -11.6908      2.00000
    118     -11.6412      2.00000
    119     -11.6404      2.00000
    120     -11.4448      2.00000
    121     -11.3325      2.00000
    122     -11.2878      2.00000
    123     -11.1498      2.00000
    124     -11.1387      2.00000
    125     -11.0407      2.00000
    126     -11.0304      2.00000
    127     -10.9879      2.00000
    128     -10.9547      2.00000
    129     -10.9462      2.00000
    130     -10.9391      2.00000
    131     -10.8725      2.00000
    132     -10.8472      2.00000
    133     -10.7043      2.00000
    134     -10.6905      2.00000
    135     -10.5956      2.00000
    136     -10.5902      2.00000
    137     -10.3459      2.00000
    138     -10.3153      2.00000
    139     -10.2392      2.00000
    140     -10.0943      2.00000
    141     -10.0763      2.00000
    142     -10.0723      2.00000
    143     -10.0662      2.00000
    144      -9.6340      2.00000
    145      -9.5997      2.00000
    146      -9.5955      2.00000
    147      -9.4858      2.00000
    148      -9.4782      2.00000
    149      -9.1047      2.00000
    150      -9.1028      2.00000
    151      -8.8551      2.00000
    152      -8.8120      2.00000
    153      -8.7780      2.00000
    154      -8.7122      2.00000
    155      -8.6949      2.00000
    156      -8.6297      2.00000
    157      -8.5498      2.00000
    158      -8.5185      2.00000
    159      -8.4538      2.00000
    160      -8.4289      2.00000
    161      -8.4237      2.00000
    162      -8.2529      2.00000
    163      -8.2500      2.00000
    164      -8.2367      2.00000
    165      -8.1994      2.00000
    166      -8.1779      2.00000
    167      -8.1514      2.00000
    168      -8.0883      2.00000
    169      -8.0669      2.00000
    170      -8.0432      2.00000
    171      -8.0108      2.00000
    172      -8.0000      2.00000
    173      -7.9738      2.00000
    174      -7.9454      2.00000
    175      -7.9014      2.00000
    176      -7.8997      2.00000
    177      -7.8443      2.00000
    178      -7.8389      2.00000
    179      -7.7848      2.00000
    180      -7.7218      2.00000
    181      -7.6620      2.00000
    182      -7.6382      2.00000
    183      -7.6062      2.00000
    184      -7.5272      2.00000
    185      -7.5196      2.00000
    186      -7.4775      2.00000
    187      -7.4691      2.00000
    188      -7.4186      2.00000
    189      -7.4129      2.00000
    190      -7.3788      2.00000
    191      -7.3746      2.00000
    192      -7.3277      2.00000
    193      -7.3024      2.00000
    194      -7.2905      2.00000
    195      -7.2819      2.00000
    196      -7.2614      2.00000
    197      -7.2600      2.00000
    198      -7.2570      2.00000
    199      -7.1751      2.00000
    200      -6.7109      2.00000
    201      -6.5796      2.00000
    202      -6.5737      2.00000
    203      -6.5589      2.00000
    204      -6.5277      2.00000
    205      -6.5164      2.00000
    206      -6.4066      2.00000
    207      -6.3905      2.00000
    208      -6.3544      2.00000
    209      -6.2342      2.00000
    210      -6.2337      2.00000
    211      -6.2029      2.00000
    212      -6.1471      2.00000
    213      -6.0809      2.00000
    214      -6.0653      2.00000
    215      -6.0641      2.00000
    216      -6.0212      2.00000
    217      -5.9665      2.00000
    218      -5.9584      2.00000
    219      -5.9339      2.00000
    220      -5.9248      2.00000
    221      -5.8429      2.00000
    222      -5.7864      2.00000
    223      -5.7473      2.00000
    224      -5.6104      2.00000
    225      -5.5603      2.00000
    226      -5.3853      2.00000
    227      -5.3662      2.00000
    228      -5.3279      2.00000
    229      -5.2691      2.00000
    230      -5.2646      2.00000
    231      -5.1491      2.00000
    232      -5.1034      2.00000
    233      -5.0664      2.00000
    234      -5.0048      2.00000
    235      -4.9840      2.00000
    236      -4.8643      2.00000
    237      -4.7769      2.00000
    238      -4.7220      2.00000
    239      -4.7203      2.00000
    240      -4.6203      2.00000
    241      -4.5885      2.00000
    242      -4.5026      2.00000
    243      -4.4892      2.00000
    244      -4.4695      2.00000
    245      -4.4637      2.00000
    246      -4.4301      2.00000
    247      -4.4208      2.00000
    248      -4.3567      2.00000
    249      -4.2776      2.00000
    250      -4.2580      2.00000
    251      -4.2318      2.00000
    252      -4.1896      2.00000
    253      -4.1422      2.00000
    254      -4.1333      2.00000
    255      -4.0881      2.00000
    256      -4.0830      2.00000
    257      -4.0605      2.00000
    258      -4.0386      2.00000
    259      -4.0328      2.00000
    260      -3.9832      2.00000
    261      -3.9414      2.00000
    262      -3.8991      2.00000
    263      -3.8522      2.00000
    264      -3.8198      2.00000
    265      -3.7907      2.00000
    266      -3.7742      2.00000
    267      -3.7216      2.00000
    268      -3.6143      2.00000
    269      -2.5887      2.00000
    270      -2.5492      2.00000
    271      -2.3466      2.00000
    272      -2.3355      2.00000
    273      -2.2823      2.00000
    274      -2.2805      2.00000
    275      -2.2249      1.99965
    276      -2.2177      1.99925
    277      -2.1766      1.97274
    278      -2.1749      1.96917
    279      -2.1654      1.94152
    280      -2.1207      1.46972
    281      -2.1087      1.22633
    282      -1.3781      0.00000
    283      -0.6136      0.00000
    284      -0.2617      0.00000
    285       0.0115      0.00000
    286       0.2494      0.00000
    287       0.2609      0.00000
    288       0.4632      0.00000
    289       0.7237      0.00000
    290       0.9824      0.00000
    291       1.0273      0.00000
    292       1.0683      0.00000
    293       1.1435      0.00000
    294       1.4812      0.00000
    295       1.6234      0.00000
    296       1.6707      0.00000
    297       1.9085      0.00000
    298       1.9531      0.00000
    299       1.9984      0.00000
    300       2.0089      0.00000
    301       2.0646      0.00000
    302       2.0828      0.00000
    303       2.1758      0.00000
    304       2.2016      0.00000
    305       2.2829      0.00000
    306       2.3499      0.00000
    307       2.3853      0.00000
    308       2.4259      0.00000
    309       2.5124      0.00000
    310       2.5688      0.00000
    311       2.5975      0.00000
    312       2.6284      0.00000
    313       2.7568      0.00000
    314       2.7639      0.00000
    315       2.7736      0.00000
    316       2.8667      0.00000
    317       2.9662      0.00000
    318       2.9823      0.00000
    319       3.0329      0.00000
    320       3.0593      0.00000
    321       3.0737      0.00000
    322       3.1074      0.00000
    323       3.1651      0.00000
    324       3.1732      0.00000
    325       3.2354      0.00000
    326       3.3068      0.00000
    327       3.3112      0.00000
    328       3.3414      0.00000
    329       3.3417      0.00000
    330       3.3897      0.00000
    331       3.4722      0.00000
    332       3.4907      0.00000
    333       3.5287      0.00000
    334       3.5510      0.00000
    335       3.6656      0.00000
    336       3.6667      0.00000
    337       3.7109      0.00000
    338       3.7170      0.00000
    339       3.7486      0.00000
    340       3.7936      0.00000
    341       3.8149      0.00000
    342       3.8710      0.00000
    343       3.8913      0.00000
    344       3.9011      0.00000
    345       3.9221      0.00000
    346       3.9670      0.00000
    347       3.9826      0.00000
    348       4.0143      0.00000
    349       4.0742      0.00000
    350       4.0814      0.00000
    351       4.1763      0.00000
    352       4.2444      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0202      2.00000
      2     -31.8518      2.00000
      3     -31.2658      2.00000
      4     -31.2657      2.00000
      5     -30.3053      2.00000
      6     -30.1226      2.00000
      7     -30.0769      2.00000
      8     -30.0763      2.00000
      9     -28.5629      2.00000
     10     -28.5552      2.00000
     11     -28.3975      2.00000
     12     -28.3910      2.00000
     13     -26.7587      2.00000
     14     -25.8120      2.00000
     15     -25.7586      2.00000
     16     -25.7045      2.00000
     17     -25.7026      2.00000
     18     -25.4389      2.00000
     19     -25.1965      2.00000
     20     -25.1566      2.00000
     21     -24.7070      2.00000
     22     -24.7046      2.00000
     23     -24.6560      2.00000
     24     -24.6510      2.00000
     25     -24.6488      2.00000
     26     -24.6430      2.00000
     27     -24.5508      2.00000
     28     -24.5425      2.00000
     29     -24.3709      2.00000
     30     -24.3255      2.00000
     31     -24.3189      2.00000
     32     -24.2898      2.00000
     33     -24.2071      2.00000
     34     -24.1671      2.00000
     35     -24.1622      2.00000
     36     -24.1061      2.00000
     37     -24.1032      2.00000
     38     -24.0897      2.00000
     39     -24.0789      2.00000
     40     -24.0650      2.00000
     41     -23.8078      2.00000
     42     -23.5237      2.00000
     43     -23.5198      2.00000
     44     -23.0542      2.00000
     45     -23.0536      2.00000
     46     -23.0223      2.00000
     47     -23.0191      2.00000
     48     -22.3484      2.00000
     49     -22.2831      2.00000
     50     -22.2811      2.00000
     51     -20.7018      2.00000
     52     -20.7016      2.00000
     53     -20.5762      2.00000
     54     -20.5743      2.00000
     55     -20.5673      2.00000
     56     -20.5622      2.00000
     57     -20.4679      2.00000
     58     -20.4631      2.00000
     59     -20.1857      2.00000
     60     -20.1839      2.00000
     61     -20.1450      2.00000
     62     -20.1439      2.00000
     63     -18.7676      2.00000
     64     -18.0382      2.00000
     65     -17.1246      2.00000
     66     -16.7179      2.00000
     67     -16.6545      2.00000
     68     -15.9672      2.00000
     69     -15.9422      2.00000
     70     -15.8801      2.00000
     71     -15.5750      2.00000
     72     -15.3791      2.00000
     73     -15.3354      2.00000
     74     -15.3283      2.00000
     75     -15.3188      2.00000
     76     -15.2206      2.00000
     77     -14.7936      2.00000
     78     -14.7913      2.00000
     79     -14.7591      2.00000
     80     -14.7548      2.00000
     81     -14.7365      2.00000
     82     -14.7307      2.00000
     83     -14.5925      2.00000
     84     -14.4238      2.00000
     85     -14.3395      2.00000
     86     -14.2787      2.00000
     87     -14.1160      2.00000
     88     -13.8837      2.00000
     89     -13.8585      2.00000
     90     -13.7863      2.00000
     91     -13.7670      2.00000
     92     -13.6733      2.00000
     93     -13.6480      2.00000
     94     -13.6466      2.00000
     95     -13.6362      2.00000
     96     -13.6089      2.00000
     97     -13.5956      2.00000
     98     -13.5859      2.00000
     99     -13.5594      2.00000
    100     -13.5495      2.00000
    101     -13.5494      2.00000
    102     -13.4300      2.00000
    103     -13.4152      2.00000
    104     -13.2934      2.00000
    105     -13.0434      2.00000
    106     -12.9522      2.00000
    107     -12.4654      2.00000
    108     -12.3179      2.00000
    109     -12.2918      2.00000
    110     -12.2368      2.00000
    111     -12.1527      2.00000
    112     -12.1039      2.00000
    113     -12.0379      2.00000
    114     -11.8463      2.00000
    115     -11.7909      2.00000
    116     -11.7352      2.00000
    117     -11.7310      2.00000
    118     -11.6647      2.00000
    119     -11.6533      2.00000
    120     -11.4398      2.00000
    121     -11.3300      2.00000
    122     -11.2916      2.00000
    123     -11.1493      2.00000
    124     -11.1278      2.00000
    125     -11.0375      2.00000
    126     -10.9777      2.00000
    127     -10.9773      2.00000
    128     -10.9545      2.00000
    129     -10.9485      2.00000
    130     -10.8769      2.00000
    131     -10.8573      2.00000
    132     -10.8554      2.00000
    133     -10.7337      2.00000
    134     -10.7192      2.00000
    135     -10.6623      2.00000
    136     -10.6426      2.00000
    137     -10.3434      2.00000
    138     -10.3253      2.00000
    139     -10.2391      2.00000
    140     -10.0997      2.00000
    141     -10.0794      2.00000
    142     -10.0730      2.00000
    143     -10.0688      2.00000
    144      -9.6366      2.00000
    145      -9.6064      2.00000
    146      -9.5654      2.00000
    147      -9.4757      2.00000
    148      -9.4590      2.00000
    149      -9.0208      2.00000
    150      -9.0176      2.00000
    151      -8.8653      2.00000
    152      -8.8424      2.00000
    153      -8.8231      2.00000
    154      -8.7583      2.00000
    155      -8.7075      2.00000
    156      -8.6259      2.00000
    157      -8.6096      2.00000
    158      -8.5154      2.00000
    159      -8.4673      2.00000
    160      -8.4530      2.00000
    161      -8.4354      2.00000
    162      -8.2567      2.00000
    163      -8.2192      2.00000
    164      -8.2148      2.00000
    165      -8.1753      2.00000
    166      -8.1531      2.00000
    167      -8.0953      2.00000
    168      -8.0894      2.00000
    169      -8.0593      2.00000
    170      -8.0446      2.00000
    171      -8.0319      2.00000
    172      -8.0179      2.00000
    173      -7.9992      2.00000
    174      -7.9296      2.00000
    175      -7.8972      2.00000
    176      -7.8768      2.00000
    177      -7.8424      2.00000
    178      -7.8261      2.00000
    179      -7.7983      2.00000
    180      -7.7229      2.00000
    181      -7.6571      2.00000
    182      -7.6493      2.00000
    183      -7.6161      2.00000
    184      -7.5090      2.00000
    185      -7.4903      2.00000
    186      -7.4608      2.00000
    187      -7.4562      2.00000
    188      -7.4477      2.00000
    189      -7.4334      2.00000
    190      -7.3736      2.00000
    191      -7.3736      2.00000
    192      -7.3304      2.00000
    193      -7.2957      2.00000
    194      -7.2903      2.00000
    195      -7.2811      2.00000
    196      -7.2694      2.00000
    197      -7.2662      2.00000
    198      -7.2625      2.00000
    199      -7.1840      2.00000
    200      -6.7004      2.00000
    201      -6.5901      2.00000
    202      -6.5898      2.00000
    203      -6.5657      2.00000
    204      -6.5446      2.00000
    205      -6.5067      2.00000
    206      -6.4407      2.00000
    207      -6.3696      2.00000
    208      -6.3414      2.00000
    209      -6.2403      2.00000
    210      -6.2286      2.00000
    211      -6.1890      2.00000
    212      -6.1700      2.00000
    213      -6.0957      2.00000
    214      -6.0644      2.00000
    215      -6.0570      2.00000
    216      -6.0054      2.00000
    217      -5.9639      2.00000
    218      -5.9639      2.00000
    219      -5.9380      2.00000
    220      -5.9313      2.00000
    221      -5.8398      2.00000
    222      -5.7816      2.00000
    223      -5.7441      2.00000
    224      -5.6167      2.00000
    225      -5.5609      2.00000
    226      -5.3842      2.00000
    227      -5.3515      2.00000
    228      -5.3200      2.00000
    229      -5.2683      2.00000
    230      -5.2534      2.00000
    231      -5.1539      2.00000
    232      -5.0974      2.00000
    233      -5.0553      2.00000
    234      -5.0021      2.00000
    235      -4.9801      2.00000
    236      -4.8856      2.00000
    237      -4.7915      2.00000
    238      -4.7284      2.00000
    239      -4.7264      2.00000
    240      -4.6181      2.00000
    241      -4.5704      2.00000
    242      -4.5241      2.00000
    243      -4.5059      2.00000
    244      -4.4916      2.00000
    245      -4.4774      2.00000
    246      -4.4355      2.00000
    247      -4.4268      2.00000
    248      -4.3577      2.00000
    249      -4.2863      2.00000
    250      -4.2519      2.00000
    251      -4.2048      2.00000
    252      -4.1901      2.00000
    253      -4.1397      2.00000
    254      -4.1369      2.00000
    255      -4.1043      2.00000
    256      -4.0773      2.00000
    257      -4.0682      2.00000
    258      -4.0636      2.00000
    259      -4.0055      2.00000
    260      -3.9665      2.00000
    261      -3.9532      2.00000
    262      -3.9146      2.00000
    263      -3.8658      2.00000
    264      -3.8129      2.00000
    265      -3.7947      2.00000
    266      -3.7696      2.00000
    267      -3.7186      2.00000
    268      -3.6128      2.00000
    269      -2.5895      2.00000
    270      -2.5498      2.00000
    271      -2.3365      2.00000
    272      -2.3253      2.00000
    273      -2.2741      2.00000
    274      -2.2717      2.00000
    275      -2.2316      1.99983
    276      -2.2218      1.99951
    277      -2.1684      1.95197
    278      -2.1593      1.91409
    279      -2.1313      1.64589
    280      -2.1181      1.42002
    281      -2.0742      0.49031
    282      -1.0985      0.00000
    283      -0.8039      0.00000
    284      -0.4305      0.00000
    285      -0.3395      0.00000
    286      -0.0558      0.00000
    287       0.5915      0.00000
    288       0.7484      0.00000
    289       0.8565      0.00000
    290       0.9635      0.00000
    291       1.0635      0.00000
    292       1.0849      0.00000
    293       1.4448      0.00000
    294       1.5588      0.00000
    295       1.5824      0.00000
    296       1.6011      0.00000
    297       1.6265      0.00000
    298       1.7862      0.00000
    299       1.8340      0.00000
    300       1.9919      0.00000
    301       2.0534      0.00000
    302       2.1735      0.00000
    303       2.2167      0.00000
    304       2.3054      0.00000
    305       2.3655      0.00000
    306       2.4442      0.00000
    307       2.4714      0.00000
    308       2.4740      0.00000
    309       2.5740      0.00000
    310       2.6351      0.00000
    311       2.7020      0.00000
    312       2.7746      0.00000
    313       2.7844      0.00000
    314       2.8285      0.00000
    315       2.8441      0.00000
    316       2.8634      0.00000
    317       2.9157      0.00000
    318       2.9273      0.00000
    319       2.9751      0.00000
    320       3.0412      0.00000
    321       3.0755      0.00000
    322       3.1287      0.00000
    323       3.1829      0.00000
    324       3.2000      0.00000
    325       3.2268      0.00000
    326       3.2321      0.00000
    327       3.2784      0.00000
    328       3.3157      0.00000
    329       3.3682      0.00000
    330       3.4327      0.00000
    331       3.4609      0.00000
    332       3.4636      0.00000
    333       3.4782      0.00000
    334       3.5651      0.00000
    335       3.5781      0.00000
    336       3.6111      0.00000
    337       3.6418      0.00000
    338       3.6643      0.00000
    339       3.7337      0.00000
    340       3.7411      0.00000
    341       3.7908      0.00000
    342       3.7992      0.00000
    343       3.8167      0.00000
    344       3.8919      0.00000
    345       3.9052      0.00000
    346       4.0149      0.00000
    347       4.0262      0.00000
    348       4.0504      0.00000
    349       4.0738      0.00000
    350       4.0829      0.00000
    351       4.1197      0.00000
    352       4.1404      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.644  -0.310   0.000  -0.001   0.002   0.000  -0.001   0.002
 -0.310  -1.856   0.000  -0.002   0.004   0.000  -0.002   0.004
  0.000   0.000 -17.277   0.000   0.000 -17.012   0.000   0.000
 -0.001  -0.002   0.000 -17.294  -0.001   0.000 -17.028  -0.001
  0.002   0.004   0.000  -0.001 -17.299   0.000  -0.001 -17.033
  0.000   0.000 -17.012   0.000   0.000 -16.744   0.000   0.000
 -0.001  -0.002   0.000 -17.028  -0.001   0.000 -16.760  -0.001
  0.002   0.004   0.000  -0.001 -17.033   0.000  -0.001 -16.764
  0.000   0.000   0.003   0.000   0.000   0.003   0.000   0.000
  0.000   0.000  -0.002  -0.000   0.000  -0.002  -0.000   0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000   0.000   0.003  -0.001   0.000   0.003  -0.001
 -0.009  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.032   0.064   0.000   0.032  -0.065   0.000   0.000   0.002   0.001   0.006
 -0.006   0.194   0.000   0.089  -0.207   0.000  -0.069   0.166   0.000   0.000  -0.011  -0.009  -0.022
  0.000   0.000   4.205   0.000   0.000  -2.058   0.000   0.000  -0.080   0.076   0.000   0.000   0.000
 -0.032   0.089   0.000   2.696  -0.265   0.000  -0.758   0.242   0.000   0.000  -0.008  -0.024  -0.047
  0.064  -0.207   0.000  -0.265   2.445   0.000   0.242  -0.557   0.000   0.000   0.027  -0.015   0.006
  0.000   0.000  -2.058   0.000   0.000   1.928   0.000   0.000   0.067  -0.065   0.000   0.000   0.000
  0.032  -0.069   0.000  -0.758   0.242   0.000   0.828  -0.220   0.000   0.000   0.011   0.016   0.041
 -0.065   0.166   0.000   0.242  -0.557   0.000  -0.220   0.675   0.000   0.000  -0.021   0.015  -0.012
  0.000   0.000  -0.080   0.000   0.000   0.067   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.076   0.000   0.000  -0.065   0.000   0.000  -0.003   0.009   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.008   0.027   0.000   0.011  -0.021   0.000   0.000   0.002  -0.001   0.002
  0.001  -0.009   0.000  -0.024  -0.015   0.000   0.016   0.015   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.022   0.000  -0.047   0.006   0.000   0.041  -0.012   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196111
  Edisp (eV):   -8.32161

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   90594.61430 89076.18375************    -0.00000     0.00000   115.97424
  Hartree 99661.96186 98867.44753-87486.42533     0.00000    -0.00000   158.12586
  E(xc)   -2501.16076 -2504.94789 -2504.81036     0.00000     0.00000     0.90045
  Local  ************************180655.59915    -0.00000     0.00000  -265.84595
  n-local  -662.02587  -677.97878  -675.28250    -0.00000    -0.00000    -8.51590
  augment   147.95931   161.31756   162.00263     0.00000     0.00000    -1.56777
  Kinetic 10087.82881 10315.48465 10280.02551     0.00000     0.00000    -0.26897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.53714    -8.99442    -7.18790    -0.00000     0.00000     0.36491
  -------------------------------------------------------------------------------------
  Total       3.06656     4.73294    -5.10713     0.00000     0.00000    -0.83313
  in kB       1.33347     2.05808    -2.22080     0.00000     0.00000    -0.36228
  external pressure =        0.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.207E-11 0.891E+03   -.157E+03 -.391E-12 -.891E+03   -.170E+01 0.000E+00 0.814E+00   0.672E-01 0.831E-12 -.646E-01
   -.149E+03 0.246E-11 -.508E+02   0.149E+03 -.730E-13 0.471E+02   0.648E+00 0.000E+00 0.353E+01   -.168E-02 0.885E-12 -.650E-01
   0.713E+02 -.682E+02 0.155E+03   -.713E+02 0.677E+02 -.158E+03   -.143E-01 0.486E+00 0.290E+01   0.194E-01 -.203E-01 -.237E-01
   0.713E+02 0.682E+02 0.155E+03   -.713E+02 -.677E+02 -.158E+03   -.143E-01 -.486E+00 0.290E+01   0.194E-01 0.203E-01 -.237E-01
   -.122E+03 -.150E-11 0.246E+02   0.123E+03 -.262E-13 -.265E+02   -.504E+00 0.000E+00 0.181E+01   -.111E-01 -.160E-12 -.229E-01
   0.149E+03 0.354E-11 0.989E+03   -.146E+03 0.400E-14 -.991E+03   -.256E+01 0.000E+00 0.148E+01   -.771E-01 -.848E-12 0.257E-02
   -.649E+02 -.963E+02 0.832E+03   0.659E+02 0.962E+02 -.834E+03   -.798E+00 0.101E+00 0.256E+01   -.977E-01 0.603E-01 -.574E-01
   -.649E+02 0.963E+02 0.832E+03   0.659E+02 -.962E+02 -.834E+03   -.798E+00 -.101E+00 0.256E+01   -.977E-01 -.603E-01 -.574E-01
   0.131E+01 0.104E+01 0.851E+02   -.177E+01 -.914E+00 -.868E+02   0.498E+00 -.102E+00 0.155E+01   -.193E-03 -.946E-02 -.254E-01
   0.131E+01 -.104E+01 0.851E+02   -.177E+01 0.914E+00 -.868E+02   0.498E+00 0.102E+00 0.155E+01   -.193E-03 0.946E-02 -.254E-01
   0.112E+02 0.133E+02 -.217E+03   -.115E+02 -.124E+02 0.217E+03   0.290E+00 -.882E+00 0.807E+00   -.660E-03 0.289E-02 -.195E-02
   0.112E+02 -.133E+02 -.217E+03   -.115E+02 0.124E+02 0.217E+03   0.290E+00 0.882E+00 0.807E+00   -.660E-03 -.289E-02 -.195E-02
   0.114E+02 0.137E-11 -.220E+03   -.111E+02 0.611E-13 0.219E+03   -.333E+00 0.000E+00 0.713E+00   0.144E-02 -.106E-12 0.232E-02
   0.271E+02 -.426E-12 -.281E+03   -.276E+02 0.527E-13 0.279E+03   0.525E+00 0.000E+00 0.190E+01   0.295E-03 0.139E-12 -.494E-02
   -.385E+00 -.149E+02 -.171E+03   0.887E+00 0.145E+02 0.172E+03   -.670E+00 0.286E+00 -.101E+01   0.577E-03 0.218E-02 -.251E-02
   -.385E+00 0.149E+02 -.171E+03   0.887E+00 -.145E+02 0.172E+03   -.670E+00 -.286E+00 -.101E+01   0.577E-03 -.218E-02 -.251E-02
   0.101E+02 0.286E+02 -.340E+03   -.722E+01 -.294E+02 0.332E+03   -.247E+01 0.513E+00 0.714E+01   0.690E-03 0.492E-02 -.105E-01
   0.101E+02 -.286E+02 -.340E+03   -.722E+01 0.294E+02 0.332E+03   -.247E+01 -.513E+00 0.714E+01   0.690E-03 -.492E-02 -.105E-01
   0.259E+02 -.105E+02 -.381E+03   -.235E+02 0.125E+02 0.378E+03   -.233E+01 -.180E+01 0.268E+01   -.292E-02 0.701E-02 -.251E-01
   0.259E+02 0.105E+02 -.381E+03   -.235E+02 -.125E+02 0.378E+03   -.233E+01 0.180E+01 0.268E+01   -.292E-02 -.701E-02 -.251E-01
   0.763E+01 0.171E+01 0.730E+03   -.790E+01 -.137E+01 -.734E+03   0.212E+00 -.110E+01 0.397E+01   0.294E-02 0.137E-01 -.666E-01
   0.763E+01 -.171E+01 0.730E+03   -.790E+01 0.137E+01 -.734E+03   0.212E+00 0.110E+01 0.397E+01   0.294E-02 -.137E-01 -.666E-01
   -.551E+01 0.382E+02 0.678E+03   0.519E+01 -.376E+02 -.681E+03   -.226E+00 -.722E+00 0.330E+01   0.623E-01 0.445E-01 0.375E-01
   -.551E+01 -.382E+02 0.678E+03   0.519E+01 0.376E+02 -.681E+03   -.226E+00 0.722E+00 0.330E+01   0.623E-01 -.445E-01 0.375E-01
   0.101E+03 -.670E-12 0.200E+02   -.101E+03 -.506E-13 -.202E+02   -.112E+00 0.000E+00 0.227E+00   -.101E-01 0.396E-12 -.552E-01
   -.380E+02 0.832E-12 -.729E+03   0.385E+02 0.150E-12 0.730E+03   -.633E+00 0.000E+00 -.223E+00   0.231E-03 0.996E-12 -.982E-02
   -.404E+02 -.943E+02 -.181E+03   0.407E+02 0.943E+02 0.180E+03   -.171E+00 0.169E+00 0.111E+01   -.110E-02 -.323E-02 -.120E-01
   -.404E+02 0.943E+02 -.181E+03   0.407E+02 -.943E+02 0.180E+03   -.171E+00 -.169E+00 0.111E+01   -.110E-02 0.323E-02 -.120E-01
   0.499E+02 -.553E-13 0.222E+03   -.484E+02 -.351E-12 -.226E+03   -.118E+01 0.000E+00 0.315E+01   0.882E-02 -.119E-12 -.120E-01
   0.181E+02 -.142E-12 0.647E+03   -.186E+02 -.285E-12 -.648E+03   0.431E+00 0.000E+00 0.869E+00   -.158E-01 -.619E-12 -.222E-01
   -.100E+01 -.689E+02 0.333E+03   0.426E+00 0.689E+02 -.334E+03   0.548E+00 0.489E-01 0.981E+00   0.156E-01 0.196E-01 -.426E-01
   -.100E+01 0.689E+02 0.333E+03   0.426E+00 -.689E+02 -.334E+03   0.548E+00 -.489E-01 0.981E+00   0.156E-01 -.196E-01 -.426E-01
   -.119E+02 -.196E+03 -.821E+03   0.119E+02 0.222E+03 0.855E+03   0.535E-01 -.259E+02 -.333E+02   -.561E-02 0.919E-02 -.482E-02
   -.119E+02 0.196E+03 -.821E+03   0.119E+02 -.222E+03 0.855E+03   0.535E-01 0.259E+02 -.333E+02   -.561E-02 -.919E-02 -.482E-02
   -.449E+02 0.274E+03 -.604E+03   0.467E+02 -.308E+03 0.622E+03   -.170E+01 0.345E+02 -.181E+02   0.144E-02 0.675E-02 -.110E-01
   -.449E+02 -.274E+03 -.604E+03   0.467E+02 0.308E+03 0.622E+03   -.170E+01 -.345E+02 -.181E+02   0.144E-02 -.675E-02 -.110E-01
   0.256E+03 0.880E+00 -.266E+03   -.295E+03 0.496E+01 0.253E+03   0.397E+02 -.590E+01 0.134E+02   0.967E-03 0.107E-02 -.137E-01
   0.256E+03 -.880E+00 -.266E+03   -.295E+03 -.496E+01 0.253E+03   0.397E+02 0.590E+01 0.134E+02   0.967E-03 -.107E-02 -.137E-01
   -.552E+02 -.168E+03 -.626E+03   0.677E+02 0.192E+03 0.644E+03   -.126E+02 -.238E+02 -.179E+02   -.235E-02 0.508E-02 0.150E-02
   -.552E+02 0.168E+03 -.626E+03   0.677E+02 -.192E+03 0.644E+03   -.126E+02 0.238E+02 -.179E+02   -.235E-02 -.508E-02 0.150E-02
   -.528E+02 0.195E+03 -.553E+03   0.651E+02 -.231E+03 0.561E+03   -.123E+02 0.353E+02 -.809E+01   0.323E-02 0.365E-02 -.336E-01
   -.528E+02 -.195E+03 -.553E+03   0.651E+02 0.231E+03 0.561E+03   -.123E+02 -.353E+02 -.809E+01   0.323E-02 -.365E-02 -.336E-01
   0.266E+03 0.903E+01 -.274E+03   -.306E+03 -.124E+02 0.256E+03   0.401E+02 0.340E+01 0.178E+02   0.126E-04 -.215E-02 -.258E-01
   0.266E+03 -.903E+01 -.274E+03   -.306E+03 0.124E+02 0.256E+03   0.401E+02 -.340E+01 0.178E+02   0.126E-04 0.215E-02 -.258E-01
   -.132E+03 -.129E+02 0.887E+02   0.157E+03 0.162E+02 -.136E+03   -.255E+02 -.329E+01 0.476E+02   -.248E-02 -.601E-02 -.194E-01
   -.132E+03 0.129E+02 0.887E+02   0.157E+03 -.162E+02 -.136E+03   -.255E+02 0.329E+01 0.476E+02   -.248E-02 0.601E-02 -.194E-01
   -.157E+03 -.477E+02 0.234E+02   0.185E+03 0.567E+02 -.647E+02   -.280E+02 -.884E+01 0.415E+02   -.110E-02 0.203E-02 -.207E-01
   -.157E+03 0.477E+02 0.234E+02   0.185E+03 -.567E+02 -.647E+02   -.280E+02 0.884E+01 0.415E+02   -.110E-02 -.203E-02 -.207E-01
   0.106E+03 0.531E-13 -.533E+03   -.830E+02 0.553E-13 0.549E+03   -.233E+02 0.000E+00 -.159E+02   -.139E-01 0.419E-12 -.435E-01
   0.183E+02 0.824E+02 0.366E+01   -.199E+02 -.433E+02 -.102E+01   0.165E+01 -.392E+02 -.271E+01   0.101E-01 -.172E-01 -.573E-01
   0.183E+02 -.824E+02 0.366E+01   -.199E+02 0.433E+02 -.102E+01   0.165E+01 0.392E+02 -.271E+01   0.101E-01 0.172E-01 -.573E-01
   -.960E+02 -.483E+02 -.767E+03   0.111E+03 0.360E+02 0.797E+03   -.152E+02 0.123E+02 -.303E+02   -.655E-02 0.130E-01 0.431E-02
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 -----------------------------------------------------------------------------------------------
   0.313E+02 0.685E-10 -.278E+03   -.198E-11 -.105E-13 -.160E-11   -.314E+02 0.000E+00 0.279E+03   0.738E-01 0.323E-12 -.168E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.28639      8.02780      1.07982        -0.101897      0.000000      0.145282
      4.95828      8.02780      5.58813        -0.103085      0.000000     -0.000710
      5.34271     12.95775      4.21037         0.042409      0.031927     -0.069975
      5.34271      3.09785      4.21037         0.042409     -0.031927     -0.069975
      0.58378      0.00000      5.30590         0.103774      0.000000     -0.103805
      3.05148      0.00000      0.65448        -0.104875      0.000000      0.018550
      2.67034      5.36612      1.54821         0.087050      0.035878     -0.020901
      2.67034     10.68948      1.54821         0.087050     -0.035878     -0.020901
      9.21740     11.80227      3.05888         0.050253      0.062069     -0.135995
      9.21740      4.25333      3.05888         0.050253     -0.062069     -0.135995
      1.06994     11.78305      8.65650         0.040482      0.000022     -0.101396
      1.06994      4.27255      8.65650         0.040482     -0.000022     -0.101396
      8.00186      0.00000      8.99886        -0.072211      0.000000      0.031523
      3.14631      8.02780      9.22688        -0.015713      0.000000      0.050291
      5.79521     12.32510      8.25882        -0.125972     -0.066375     -0.120068
      5.79521      3.73050      8.25882        -0.125972      0.066375     -0.120068
      8.42968     13.37420      7.21469         0.387550     -0.266604     -0.519742
      8.42968      2.68140      7.21469         0.387550      0.266604     -0.519742
      3.62068     10.80455      7.58466         0.019184      0.145992     -0.131087
      3.62068      5.25105      7.58466         0.019184     -0.145992     -0.131087
      9.16142      5.33851      0.57678        -0.084925     -0.752298     -0.271496
      9.16142     10.71709      0.57678        -0.084925      0.752298     -0.271496
      4.80611      2.93017      0.77934        -0.479263     -0.054163      0.359454
      4.80611     13.12543      0.77934        -0.479263      0.054163      0.359454
      1.78093      8.02780      5.24559        -0.016504      0.000000     -0.001760
      8.14117      8.02780      9.23377        -0.162132      0.000000      0.145688
      2.94390     14.08787      6.39065         0.064317      0.048807      0.014296
      2.94390      1.96773      6.39065         0.064317     -0.048807      0.014296
      6.69153      0.00000      4.60574         0.408884      0.000000     -0.853665
      0.22998      0.00000      2.32308        -0.046860      0.000000     -0.070741
      5.60500      6.11720      3.41110        -0.015090      0.031630     -0.037460
      5.60500      9.93840      3.41110        -0.015090     -0.031630     -0.037460
      3.88999     11.78312      8.71174        -0.010263     -0.044030      0.080054
      3.88999      4.27248      8.71174        -0.010263      0.044030      0.080054
      8.83080     12.14340      7.99747         0.094828     -0.065331      0.112192
      8.83080      3.91220      7.99747         0.094828      0.065331      0.112192
      6.94711     13.34696      7.07560        -0.186647     -0.038453      0.045742
      6.94711      2.70864      7.07560        -0.186647      0.038453      0.045742
      8.77647     14.55481      8.12303        -0.070785      0.076999      0.120385
      8.77647      1.50079      8.12303        -0.070785     -0.076999      0.120385
      3.96568      9.42939      8.08570         0.025978     -0.011334      0.039491
      3.96568      6.62621      8.08570         0.025978      0.011334      0.039491
      2.16542     10.86671      7.28216        -0.080814      0.010323      0.029727
      2.16542      5.18889      7.28216        -0.080814     -0.010323      0.029727
      9.13167     13.50929      5.96547        -0.142469     -0.027982      0.280147
      9.13167      2.54631      5.96547        -0.142469      0.027982      0.280147
      4.50774     11.11583      6.46529         0.049657      0.104024      0.129838
      4.50774      4.93977      6.46529         0.049657     -0.104024      0.129838
      1.42296      8.02780      8.19381        -0.132189      0.000000      0.141816
      8.03880     10.98425      4.67200         0.016354     -0.056566     -0.107308
      8.03880      5.07135      4.67200         0.016354      0.056566     -0.107308
      1.62527     13.69552      8.95292         0.120504     -0.075231     -0.021768
      1.62527      2.36008      8.95292         0.120504      0.075231     -0.021768
      6.36094     10.51657      8.94716         0.103434      0.051296     -0.002261
      6.36094      5.53903      8.94716         0.103434     -0.051296     -0.002261
      1.22591     10.88819      4.31532         0.024089      0.071590     -0.010624
      1.22591      5.16741      4.31532         0.024089     -0.071590     -0.010624
      3.21343      8.02780      2.25015        -0.036339      0.000000      0.080256
      4.64733      4.30345      0.27053         0.022303      0.236952     -0.048492
      4.64733     11.75215      0.27053         0.022303     -0.236952     -0.048492
      9.18523      3.86923      0.96241         0.045388      0.249612     -0.057265
      9.18523     12.18637      0.96241         0.045388     -0.249612     -0.057265
      0.73973      5.66256     -0.23095         0.118849      0.136325     -0.027253
      0.73973     10.39304     -0.23095         0.118849     -0.136325     -0.027253
      7.91504      5.71875     -0.08664        -0.060971      0.104674      0.021468
      7.91504     10.33685     -0.08664        -0.060971     -0.104674      0.021468
      4.43144      1.95882     -0.25854        -0.066353     -0.184142     -0.213863
      4.43144     14.09678     -0.25854        -0.066353      0.184142     -0.213863
      6.20972      2.70305      1.19114         0.373218     -0.111552      0.178602
      6.20972     13.35255      1.19114         0.373218      0.111552      0.178602
      9.25669      6.00599      1.96083         0.064909      0.286000      0.482908
      9.25669     10.04961      1.96083         0.064909     -0.286000      0.482908
      3.90375      2.72732      2.00355         0.067995      0.024231     -0.074999
      3.90375     13.32828      2.00355         0.067995     -0.024231     -0.074999
      5.04654      8.02780     10.32824         0.112589      0.000000      0.034706
      6.38083      0.00000     10.01299         0.049495      0.000000      0.264844
     -0.23312      0.00000     10.58955        -0.601252      0.000000      0.329676
      1.10738      2.79082      3.17156         0.068090      0.016987      0.238022
      1.10738     13.26478      3.17156         0.068090     -0.016987      0.238022
      6.04341     13.39607      9.97034        -0.005963     -0.083326      0.158340
      6.04341      2.65953      9.97034        -0.005963      0.083326      0.158340
      0.93151     10.61478     10.31942        -0.045000      0.110665     -0.131919
      0.93151      5.44082     10.31942        -0.045000     -0.110665     -0.131919
      7.86352      2.68710      3.08979         0.139651     -0.200012      0.115004
      7.86352     13.36850      3.08979         0.139651      0.200012      0.115004
      5.29104      0.00000      7.17838        -0.047077      0.000000      0.162354
      1.47974      8.02780      7.18199        -0.072717      0.000000      0.054707
      0.47322      8.02780      8.47918         0.184187      0.000000     -0.095762
      7.24859     10.49965      4.24488         0.048402      0.057161      0.059282
      7.24859      5.55595      4.24488         0.048402     -0.057161      0.059282
      8.61506     10.30100      5.05728        -0.036933     -0.031394     -0.089904
      8.61506      5.75460      5.05728        -0.036933      0.031394     -0.089904
      2.23897     13.87330      8.12560        -0.104424      0.072311      0.046697
      2.23897      2.18230      8.12560        -0.104424     -0.072311      0.046697
      0.80416     14.20161      8.72841        -0.012110      0.035241     -0.033530
      0.80416      1.85399      8.72841        -0.012110     -0.035241     -0.033530
      7.15628      9.94264      8.84092         0.111420      0.021117      0.025177
      7.15628      6.11296      8.84092         0.111420     -0.021117      0.025177
      5.59733      9.89235      8.89796        -0.032189      0.094851     -0.016912
      5.59733      6.16325      8.89796        -0.032189     -0.094851     -0.016912
      1.36670      9.92801      4.51387        -0.025084     -0.045328     -0.025214
      1.36670      6.12759      4.51387        -0.025084      0.045328     -0.025214
      1.53477     11.35427      5.11317         0.034797      0.060646     -0.017505
      1.53477      4.70133      5.11317         0.034797     -0.060646     -0.017505
      2.72656      8.02780      3.09900        -0.048862      0.000000     -0.013632
      4.15477      8.02780      2.52822        -0.060718      0.000000     -0.043907
      5.07634      8.02780     11.30233        -0.120757      0.000000     -0.007349
      5.99744      8.02780     10.02778        -0.024006      0.000000      0.030841
      5.21627      0.00000      8.14339         0.092956      0.000000     -0.022176
     -0.47477      0.00000     11.53414        -0.085509      0.000000     -0.157181
      5.41243      0.00000      9.97101         0.116374      0.000000      0.049745
      0.73041      0.00000     10.56409         0.498324      0.000000     -0.232721
      2.03939      2.76474      3.45891        -0.095484      0.074108     -0.335442
      2.03939     13.29086      3.45891        -0.095484     -0.074108     -0.335442
      0.96335      2.00463      2.58978         0.017776     -0.100627      0.030782
      0.96335     14.05097      2.58978         0.017776      0.100627      0.030782
      5.51163     13.05973     10.71081         0.021279     -0.007688      0.055170
      5.51163      2.99587     10.71081         0.021279      0.007688      0.055170
      6.28588     14.35133     10.17095        -0.135981      0.024711     -0.236683
      6.28588      1.70427     10.17095        -0.135981     -0.024711     -0.236683
      0.04486     10.30320     10.59216        -0.041596     -0.109643     -0.036976
      0.04486      5.75240     10.59216        -0.041596      0.109643     -0.036976
      1.53305      9.81761     10.45726        -0.002021      0.022414     -0.007230
      1.53305      6.23799     10.45726        -0.002021     -0.022414     -0.007230
      8.33890      1.83805      2.95046        -0.035260      0.058013      0.038146
      8.33890     14.21755      2.95046        -0.035260     -0.058013      0.038146
      7.24855      2.73056      2.27098        -0.081252      0.078224     -0.119937
      7.24855     13.32504      2.27098        -0.081252     -0.078224     -0.119937
      6.18897      0.00000      5.78893        -0.288598      0.000000      0.820109
      4.36112      0.00000      6.84534         0.008087      0.000000     -0.032418
 -----------------------------------------------------------------------------------
    total drift:                               -0.001405      0.000000     -0.020899


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.1524340159 eV

  energy  without entropy=     -666.0846150958  energy(sigma->0) =     -666.11852456
 
 d Force = 0.6217558E-01[ 0.135E-01, 0.111E+00]  d Energy = 0.6316606E-01-0.990E-03
 d Force = 0.1371292E+03[ 0.138E+03, 0.136E+03]  d Ewald  = 0.1371331E+03-0.386E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4835842E-01  (-0.1754368E+01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.5914006 magnetization 

  free energy =  -0.657879204321E+03  energy without entropy=  -0.657810632412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2068132E+00  (-0.2535630E+00)
 number of electron     559.9999972 magnetization 
 augmentation part       34.5851186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2468
  0.2468

  free energy =  -0.658086017513E+03  energy without entropy=  -0.658020485862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1250516E+00  (-0.1115582E+00)
 number of electron     559.9999975 magnetization 
 augmentation part       34.7742214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2559
  0.3310  0.1808

  free energy =  -0.657960965923E+03  energy without entropy=  -0.657921079392E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1629924E-01  (-0.1092209E+00)
 number of electron     559.9999973 magnetization 
 augmentation part       34.4757894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4116
  0.9748  0.1300  0.1300

  free energy =  -0.657944666688E+03  energy without entropy=  -0.657873424835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2265359E-01  (-0.6442047E-01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6586296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5760
  1.0291  1.0291  0.1230  0.1230

  free energy =  -0.657922013095E+03  energy without entropy=  -0.657866815864E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.9017472E-02  (-0.1228024E-01)
 number of electron     559.9999973 magnetization 
 augmentation part       34.5844216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6100
  1.4707  0.9561  0.3785  0.1223  0.1223

  free energy =  -0.657912995623E+03  energy without entropy=  -0.657842517711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1643858E-02  (-0.1414273E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.5871410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7121
  2.0405  0.9394  0.6831  0.1223  0.1223  0.3651

  free energy =  -0.657911351765E+03  energy without entropy=  -0.657841854523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.5145367E-03  (-0.2845266E-03)
 number of electron     559.9999974 magnetization 
 augmentation part       34.5871410 magnetization 

  free energy =  -0.657910837229E+03  energy without entropy=  -0.657842579315E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4016       2 -39.2852       3 -38.5503       4 -38.5503       5 -39.1411
       6 -37.5876       7 -37.3423       8 -37.3423       9 -42.0719      10 -42.0719
      11 -44.9505      12 -44.9505      13 -45.0979      14 -44.4020      15 -44.9315
      16 -44.9315      17 -99.9851      18 -99.9851      19-100.0888      20-100.0888
      21 -96.2100      22 -96.2100      23 -96.1698      24 -96.1698      25 -97.4772
      26 -98.4979      27 -97.0832      28 -97.0832      29 -98.5437      30 -96.2594
      31 -96.0913      32 -96.0913      33 -79.6802      34 -79.6802      35 -79.7217
      36 -79.7217      37 -79.7709      38 -79.7709      39 -80.0068      40 -80.0068
      41 -79.8576      42 -79.8576      43 -79.8887      44 -79.8887      45 -79.0129
      46 -79.0129      47 -79.3742      48 -79.3742      49 -79.6159      50 -78.4487
      51 -78.4487      52 -79.9738      53 -79.9738      54 -80.5173      55 -80.5173
      56 -78.8015      57 -78.8015      58 -77.6110      59 -75.8925      60 -75.8925
      61 -76.0057      62 -76.0057      63 -75.8709      64 -75.8709      65 -75.8797
      66 -75.8797      67 -75.8605      68 -75.8605      69 -76.1412      70 -76.1412
      71 -76.1284      72 -76.1284      73 -75.8795      74 -75.8795      75 -80.8308
      76 -79.8233      77 -82.0716      78 -78.4100      79 -78.4100      80 -81.1466
      81 -81.1466      82 -81.2343      83 -81.2343      84 -77.6125      85 -77.6125
      86 -79.4404      87 -42.4213      88 -43.1287      89 -41.2015      90 -41.2015
      91 -42.6063      92 -42.6063      93 -42.3266      94 -42.3266      95 -43.6498
      96 -43.6498      97 -43.8644      98 -43.8644      99 -44.0042     100 -44.0042
     101 -42.1234     102 -42.1234     103 -42.7356     104 -42.7356     105 -41.5986
     106 -41.3896     107 -44.6208     108 -44.0833     109 -43.8352     110 -45.8052
     111 -44.6382     112 -45.8138     113 -42.2678     114 -42.2678     115 -41.6682
     116 -41.6682     117 -45.1163     118 -45.1163     119 -44.1413     120 -44.1413
     121 -44.8342     122 -44.8342     123 -44.0812     124 -44.0812     125 -41.5229
     126 -41.5229     127 -40.1865     128 -40.1865     129 -41.9391     130 -42.7015
 
 
 
 E-fermi :  -2.1049     XC(G=0):  -4.2201     alpha+bet : -3.1975

 Fermi energy:        -2.1048772340

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0097      2.00000
      2     -31.8553      2.00000
      3     -31.2687      2.00000
      4     -31.2686      2.00000
      5     -30.3105      2.00000
      6     -30.1174      2.00000
      7     -30.0792      2.00000
      8     -30.0785      2.00000
      9     -28.5571      2.00000
     10     -28.5494      2.00000
     11     -28.3796      2.00000
     12     -28.3732      2.00000
     13     -26.7109      2.00000
     14     -25.7898      2.00000
     15     -25.7359      2.00000
     16     -25.6967      2.00000
     17     -25.6947      2.00000
     18     -25.4293      2.00000
     19     -25.1777      2.00000
     20     -25.1403      2.00000
     21     -24.7063      2.00000
     22     -24.7039      2.00000
     23     -24.6375      2.00000
     24     -24.6354      2.00000
     25     -24.6349      2.00000
     26     -24.6240      2.00000
     27     -24.5558      2.00000
     28     -24.5484      2.00000
     29     -24.3630      2.00000
     30     -24.3041      2.00000
     31     -24.2938      2.00000
     32     -24.2606      2.00000
     33     -24.1985      2.00000
     34     -24.1651      2.00000
     35     -24.1511      2.00000
     36     -24.1222      2.00000
     37     -24.1081      2.00000
     38     -24.0960      2.00000
     39     -24.0884      2.00000
     40     -24.0750      2.00000
     41     -23.7801      2.00000
     42     -23.5101      2.00000
     43     -23.5062      2.00000
     44     -23.0436      2.00000
     45     -23.0428      2.00000
     46     -23.0146      2.00000
     47     -23.0116      2.00000
     48     -22.3495      2.00000
     49     -22.2834      2.00000
     50     -22.2814      2.00000
     51     -20.7048      2.00000
     52     -20.7038      2.00000
     53     -20.5671      2.00000
     54     -20.5622      2.00000
     55     -20.5461      2.00000
     56     -20.5447      2.00000
     57     -20.4456      2.00000
     58     -20.4407      2.00000
     59     -20.2006      2.00000
     60     -20.1995      2.00000
     61     -20.1809      2.00000
     62     -20.1787      2.00000
     63     -18.7330      2.00000
     64     -18.0284      2.00000
     65     -17.1212      2.00000
     66     -16.7118      2.00000
     67     -16.6484      2.00000
     68     -15.9607      2.00000
     69     -15.9471      2.00000
     70     -15.8741      2.00000
     71     -15.5651      2.00000
     72     -15.3821      2.00000
     73     -15.3362      2.00000
     74     -15.3180      2.00000
     75     -15.3079      2.00000
     76     -15.2226      2.00000
     77     -14.7963      2.00000
     78     -14.7934      2.00000
     79     -14.7630      2.00000
     80     -14.7588      2.00000
     81     -14.7385      2.00000
     82     -14.7322      2.00000
     83     -14.5578      2.00000
     84     -14.4055      2.00000
     85     -14.3262      2.00000
     86     -14.2782      2.00000
     87     -14.1025      2.00000
     88     -13.8895      2.00000
     89     -13.8282      2.00000
     90     -13.7902      2.00000
     91     -13.7733      2.00000
     92     -13.6672      2.00000
     93     -13.6513      2.00000
     94     -13.6497      2.00000
     95     -13.6296      2.00000
     96     -13.6124      2.00000
     97     -13.5898      2.00000
     98     -13.5649      2.00000
     99     -13.5607      2.00000
    100     -13.5524      2.00000
    101     -13.5436      2.00000
    102     -13.4186      2.00000
    103     -13.4052      2.00000
    104     -13.2917      2.00000
    105     -13.0424      2.00000
    106     -12.9711      2.00000
    107     -12.4570      2.00000
    108     -12.2953      2.00000
    109     -12.2697      2.00000
    110     -12.1882      2.00000
    111     -12.1595      2.00000
    112     -12.1006      2.00000
    113     -12.0266      2.00000
    114     -11.8489      2.00000
    115     -11.8478      2.00000
    116     -11.7311      2.00000
    117     -11.6767      2.00000
    118     -11.6315      2.00000
    119     -11.6302      2.00000
    120     -11.4267      2.00000
    121     -11.3177      2.00000
    122     -11.2705      2.00000
    123     -11.1474      2.00000
    124     -11.1381      2.00000
    125     -11.0278      2.00000
    126     -11.0247      2.00000
    127     -10.9730      2.00000
    128     -10.9424      2.00000
    129     -10.9352      2.00000
    130     -10.9340      2.00000
    131     -10.8745      2.00000
    132     -10.8489      2.00000
    133     -10.6891      2.00000
    134     -10.6775      2.00000
    135     -10.5938      2.00000
    136     -10.5907      2.00000
    137     -10.3265      2.00000
    138     -10.3023      2.00000
    139     -10.2213      2.00000
    140     -10.0912      2.00000
    141     -10.0775      2.00000
    142     -10.0724      2.00000
    143     -10.0622      2.00000
    144      -9.6286      2.00000
    145      -9.6034      2.00000
    146      -9.5947      2.00000
    147      -9.4956      2.00000
    148      -9.4879      2.00000
    149      -9.0988      2.00000
    150      -9.0985      2.00000
    151      -8.8451      2.00000
    152      -8.7952      2.00000
    153      -8.7698      2.00000
    154      -8.7025      2.00000
    155      -8.6833      2.00000
    156      -8.6097      2.00000
    157      -8.5393      2.00000
    158      -8.5027      2.00000
    159      -8.4458      2.00000
    160      -8.4205      2.00000
    161      -8.4171      2.00000
    162      -8.2491      2.00000
    163      -8.2419      2.00000
    164      -8.2340      2.00000
    165      -8.1874      2.00000
    166      -8.1691      2.00000
    167      -8.1475      2.00000
    168      -8.0825      2.00000
    169      -8.0634      2.00000
    170      -8.0411      2.00000
    171      -8.0065      2.00000
    172      -7.9975      2.00000
    173      -7.9647      2.00000
    174      -7.9421      2.00000
    175      -7.8981      2.00000
    176      -7.8904      2.00000
    177      -7.8396      2.00000
    178      -7.8310      2.00000
    179      -7.7829      2.00000
    180      -7.7124      2.00000
    181      -7.6602      2.00000
    182      -7.6286      2.00000
    183      -7.6051      2.00000
    184      -7.5202      2.00000
    185      -7.5122      2.00000
    186      -7.4746      2.00000
    187      -7.4646      2.00000
    188      -7.4116      2.00000
    189      -7.4116      2.00000
    190      -7.3697      2.00000
    191      -7.3560      2.00000
    192      -7.3160      2.00000
    193      -7.3057      2.00000
    194      -7.2967      2.00000
    195      -7.2794      2.00000
    196      -7.2636      2.00000
    197      -7.2622      2.00000
    198      -7.2391      2.00000
    199      -7.1628      2.00000
    200      -6.7090      2.00000
    201      -6.5746      2.00000
    202      -6.5698      2.00000
    203      -6.5531      2.00000
    204      -6.5140      2.00000
    205      -6.5098      2.00000
    206      -6.4073      2.00000
    207      -6.3899      2.00000
    208      -6.3478      2.00000
    209      -6.2340      2.00000
    210      -6.2301      2.00000
    211      -6.1974      2.00000
    212      -6.1466      2.00000
    213      -6.0762      2.00000
    214      -6.0593      2.00000
    215      -6.0515      2.00000
    216      -6.0156      2.00000
    217      -5.9738      2.00000
    218      -5.9589      2.00000
    219      -5.9384      2.00000
    220      -5.9299      2.00000
    221      -5.8455      2.00000
    222      -5.7869      2.00000
    223      -5.7450      2.00000
    224      -5.6100      2.00000
    225      -5.5601      2.00000
    226      -5.3841      2.00000
    227      -5.3633      2.00000
    228      -5.3191      2.00000
    229      -5.2670      2.00000
    230      -5.2534      2.00000
    231      -5.1448      2.00000
    232      -5.0991      2.00000
    233      -5.0623      2.00000
    234      -4.9989      2.00000
    235      -4.9782      2.00000
    236      -4.8697      2.00000
    237      -4.7816      2.00000
    238      -4.7230      2.00000
    239      -4.7169      2.00000
    240      -4.6151      2.00000
    241      -4.5774      2.00000
    242      -4.5116      2.00000
    243      -4.4856      2.00000
    244      -4.4698      2.00000
    245      -4.4697      2.00000
    246      -4.4232      2.00000
    247      -4.4139      2.00000
    248      -4.3565      2.00000
    249      -4.2938      2.00000
    250      -4.2719      2.00000
    251      -4.2314      2.00000
    252      -4.1871      2.00000
    253      -4.1389      2.00000
    254      -4.1326      2.00000
    255      -4.0884      2.00000
    256      -4.0846      2.00000
    257      -4.0632      2.00000
    258      -4.0415      2.00000
    259      -4.0317      2.00000
    260      -3.9858      2.00000
    261      -3.9384      2.00000
    262      -3.9005      2.00000
    263      -3.8527      2.00000
    264      -3.8211      2.00000
    265      -3.7830      2.00000
    266      -3.7689      2.00000
    267      -3.7166      2.00000
    268      -3.6107      2.00000
    269      -2.5888      2.00000
    270      -2.5479      2.00000
    271      -2.3440      2.00000
    272      -2.3326      2.00000
    273      -2.2906      2.00000
    274      -2.2889      2.00000
    275      -2.2316      1.99966
    276      -2.2263      1.99941
    277      -2.1834      1.97355
    278      -2.1807      1.96800
    279      -2.1714      1.94003
    280      -2.1272      1.47269
    281      -2.1147      1.21851
    282      -1.3788      0.00000
    283      -0.6113      0.00000
    284      -0.2591      0.00000
    285       0.0121      0.00000
    286       0.2544      0.00000
    287       0.2645      0.00000
    288       0.4665      0.00000
    289       0.7253      0.00000
    290       0.9910      0.00000
    291       1.0343      0.00000
    292       1.0725      0.00000
    293       1.1481      0.00000
    294       1.4821      0.00000
    295       1.6267      0.00000
    296       1.6747      0.00000
    297       1.9121      0.00000
    298       1.9592      0.00000
    299       2.0059      0.00000
    300       2.0144      0.00000
    301       2.0679      0.00000
    302       2.0901      0.00000
    303       2.1794      0.00000
    304       2.2126      0.00000
    305       2.2852      0.00000
    306       2.3546      0.00000
    307       2.3855      0.00000
    308       2.4303      0.00000
    309       2.5144      0.00000
    310       2.5757      0.00000
    311       2.6004      0.00000
    312       2.6291      0.00000
    313       2.7524      0.00000
    314       2.7690      0.00000
    315       2.7695      0.00000
    316       2.8702      0.00000
    317       2.9637      0.00000
    318       2.9849      0.00000
    319       3.0356      0.00000
    320       3.0637      0.00000
    321       3.0717      0.00000
    322       3.1023      0.00000
    323       3.1615      0.00000
    324       3.1763      0.00000
    325       3.2225      0.00000
    326       3.3088      0.00000
    327       3.3111      0.00000
    328       3.3443      0.00000
    329       3.3500      0.00000
    330       3.3901      0.00000
    331       3.4755      0.00000
    332       3.4888      0.00000
    333       3.5329      0.00000
    334       3.5501      0.00000
    335       3.6656      0.00000
    336       3.6692      0.00000
    337       3.7159      0.00000
    338       3.7184      0.00000
    339       3.7522      0.00000
    340       3.7884      0.00000
    341       3.8145      0.00000
    342       3.8701      0.00000
    343       3.8887      0.00000
    344       3.9020      0.00000
    345       3.9360      0.00000
    346       3.9701      0.00000
    347       3.9809      0.00000
    348       4.0166      0.00000
    349       4.0710      0.00000
    350       4.0766      0.00000
    351       4.1877      0.00000
    352       4.2440      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0097      2.00000
      2     -31.8553      2.00000
      3     -31.2687      2.00000
      4     -31.2686      2.00000
      5     -30.3105      2.00000
      6     -30.1174      2.00000
      7     -30.0792      2.00000
      8     -30.0785      2.00000
      9     -28.5569      2.00000
     10     -28.5492      2.00000
     11     -28.3799      2.00000
     12     -28.3735      2.00000
     13     -26.7109      2.00000
     14     -25.7898      2.00000
     15     -25.7359      2.00000
     16     -25.6968      2.00000
     17     -25.6947      2.00000
     18     -25.4293      2.00000
     19     -25.1777      2.00000
     20     -25.1403      2.00000
     21     -24.7067      2.00000
     22     -24.7043      2.00000
     23     -24.6370      2.00000
     24     -24.6349      2.00000
     25     -24.6348      2.00000
     26     -24.6231      2.00000
     27     -24.5570      2.00000
     28     -24.5501      2.00000
     29     -24.3564      2.00000
     30     -24.2980      2.00000
     31     -24.2928      2.00000
     32     -24.2704      2.00000
     33     -24.2012      2.00000
     34     -24.1642      2.00000
     35     -24.1517      2.00000
     36     -24.1197      2.00000
     37     -24.1074      2.00000
     38     -24.0981      2.00000
     39     -24.0891      2.00000
     40     -24.0749      2.00000
     41     -23.7802      2.00000
     42     -23.5101      2.00000
     43     -23.5062      2.00000
     44     -23.0435      2.00000
     45     -23.0428      2.00000
     46     -23.0154      2.00000
     47     -23.0124      2.00000
     48     -22.3495      2.00000
     49     -22.2823      2.00000
     50     -22.2803      2.00000
     51     -20.7048      2.00000
     52     -20.7038      2.00000
     53     -20.5673      2.00000
     54     -20.5626      2.00000
     55     -20.5458      2.00000
     56     -20.5442      2.00000
     57     -20.4459      2.00000
     58     -20.4410      2.00000
     59     -20.2009      2.00000
     60     -20.1998      2.00000
     61     -20.1809      2.00000
     62     -20.1787      2.00000
     63     -18.7330      2.00000
     64     -18.0285      2.00000
     65     -17.1213      2.00000
     66     -16.7118      2.00000
     67     -16.6482      2.00000
     68     -15.9605      2.00000
     69     -15.9470      2.00000
     70     -15.8740      2.00000
     71     -15.5651      2.00000
     72     -15.3817      2.00000
     73     -15.3372      2.00000
     74     -15.3179      2.00000
     75     -15.3078      2.00000
     76     -15.2232      2.00000
     77     -14.7953      2.00000
     78     -14.7931      2.00000
     79     -14.7622      2.00000
     80     -14.7583      2.00000
     81     -14.7382      2.00000
     82     -14.7320      2.00000
     83     -14.5573      2.00000
     84     -14.3984      2.00000
     85     -14.3360      2.00000
     86     -14.2704      2.00000
     87     -14.1082      2.00000
     88     -13.8895      2.00000
     89     -13.8324      2.00000
     90     -13.7908      2.00000
     91     -13.7733      2.00000
     92     -13.6687      2.00000
     93     -13.6513      2.00000
     94     -13.6485      2.00000
     95     -13.6322      2.00000
     96     -13.6108      2.00000
     97     -13.5875      2.00000
     98     -13.5655      2.00000
     99     -13.5589      2.00000
    100     -13.5519      2.00000
    101     -13.5471      2.00000
    102     -13.4249      2.00000
    103     -13.4099      2.00000
    104     -13.2914      2.00000
    105     -13.0330      2.00000
    106     -12.9453      2.00000
    107     -12.4508      2.00000
    108     -12.3034      2.00000
    109     -12.2817      2.00000
    110     -12.2343      2.00000
    111     -12.1566      2.00000
    112     -12.0979      2.00000
    113     -12.0297      2.00000
    114     -11.8315      2.00000
    115     -11.7795      2.00000
    116     -11.7277      2.00000
    117     -11.7180      2.00000
    118     -11.6525      2.00000
    119     -11.6408      2.00000
    120     -11.4211      2.00000
    121     -11.3152      2.00000
    122     -11.2741      2.00000
    123     -11.1451      2.00000
    124     -11.1260      2.00000
    125     -11.0247      2.00000
    126     -10.9663      2.00000
    127     -10.9637      2.00000
    128     -10.9414      2.00000
    129     -10.9364      2.00000
    130     -10.8791      2.00000
    131     -10.8576      2.00000
    132     -10.8470      2.00000
    133     -10.7275      2.00000
    134     -10.7188      2.00000
    135     -10.6613      2.00000
    136     -10.6388      2.00000
    137     -10.3237      2.00000
    138     -10.3122      2.00000
    139     -10.2216      2.00000
    140     -10.0971      2.00000
    141     -10.0779      2.00000
    142     -10.0757      2.00000
    143     -10.0648      2.00000
    144      -9.6315      2.00000
    145      -9.6017      2.00000
    146      -9.5734      2.00000
    147      -9.4834      2.00000
    148      -9.4662      2.00000
    149      -9.0139      2.00000
    150      -9.0132      2.00000
    151      -8.8591      2.00000
    152      -8.8255      2.00000
    153      -8.8171      2.00000
    154      -8.7472      2.00000
    155      -8.6921      2.00000
    156      -8.6153      2.00000
    157      -8.5888      2.00000
    158      -8.5034      2.00000
    159      -8.4607      2.00000
    160      -8.4424      2.00000
    161      -8.4300      2.00000
    162      -8.2499      2.00000
    163      -8.2134      2.00000
    164      -8.2083      2.00000
    165      -8.1720      2.00000
    166      -8.1405      2.00000
    167      -8.0898      2.00000
    168      -8.0843      2.00000
    169      -8.0525      2.00000
    170      -8.0365      2.00000
    171      -8.0289      2.00000
    172      -8.0130      2.00000
    173      -7.9957      2.00000
    174      -7.9277      2.00000
    175      -7.8909      2.00000
    176      -7.8684      2.00000
    177      -7.8389      2.00000
    178      -7.8222      2.00000
    179      -7.7931      2.00000
    180      -7.7128      2.00000
    181      -7.6479      2.00000
    182      -7.6466      2.00000
    183      -7.6135      2.00000
    184      -7.5022      2.00000
    185      -7.4865      2.00000
    186      -7.4594      2.00000
    187      -7.4520      2.00000
    188      -7.4460      2.00000
    189      -7.4266      2.00000
    190      -7.3620      2.00000
    191      -7.3554      2.00000
    192      -7.3197      2.00000
    193      -7.3001      2.00000
    194      -7.2965      2.00000
    195      -7.2801      2.00000
    196      -7.2698      2.00000
    197      -7.2682      2.00000
    198      -7.2432      2.00000
    199      -7.1713      2.00000
    200      -6.6987      2.00000
    201      -6.5858      2.00000
    202      -6.5856      2.00000
    203      -6.5584      2.00000
    204      -6.5296      2.00000
    205      -6.5040      2.00000
    206      -6.4352      2.00000
    207      -6.3733      2.00000
    208      -6.3378      2.00000
    209      -6.2356      2.00000
    210      -6.2278      2.00000
    211      -6.1826      2.00000
    212      -6.1672      2.00000
    213      -6.0939      2.00000
    214      -6.0555      2.00000
    215      -6.0464      2.00000
    216      -6.0007      2.00000
    217      -5.9693      2.00000
    218      -5.9641      2.00000
    219      -5.9401      2.00000
    220      -5.9372      2.00000
    221      -5.8444      2.00000
    222      -5.7825      2.00000
    223      -5.7421      2.00000
    224      -5.6152      2.00000
    225      -5.5604      2.00000
    226      -5.3826      2.00000
    227      -5.3489      2.00000
    228      -5.3125      2.00000
    229      -5.2671      2.00000
    230      -5.2428      2.00000
    231      -5.1498      2.00000
    232      -5.0931      2.00000
    233      -5.0509      2.00000
    234      -4.9963      2.00000
    235      -4.9743      2.00000
    236      -4.8900      2.00000
    237      -4.7956      2.00000
    238      -4.7281      2.00000
    239      -4.7256      2.00000
    240      -4.6133      2.00000
    241      -4.5585      2.00000
    242      -4.5336      2.00000
    243      -4.5118      2.00000
    244      -4.4936      2.00000
    245      -4.4691      2.00000
    246      -4.4339      2.00000
    247      -4.4200      2.00000
    248      -4.3594      2.00000
    249      -4.3015      2.00000
    250      -4.2603      2.00000
    251      -4.2049      2.00000
    252      -4.1905      2.00000
    253      -4.1370      2.00000
    254      -4.1364      2.00000
    255      -4.1024      2.00000
    256      -4.0780      2.00000
    257      -4.0705      2.00000
    258      -4.0627      2.00000
    259      -4.0058      2.00000
    260      -3.9666      2.00000
    261      -3.9605      2.00000
    262      -3.9128      2.00000
    263      -3.8646      2.00000
    264      -3.8149      2.00000
    265      -3.7873      2.00000
    266      -3.7642      2.00000
    267      -3.7134      2.00000
    268      -3.6092      2.00000
    269      -2.5894      2.00000
    270      -2.5483      2.00000
    271      -2.3324      2.00000
    272      -2.3210      2.00000
    273      -2.2837      2.00000
    274      -2.2814      2.00000
    275      -2.2385      1.99984
    276      -2.2306      1.99962
    277      -2.1748      1.95196
    278      -2.1659      1.91568
    279      -2.1375      1.64337
    280      -2.1237      1.40570
    281      -2.0817      0.51198
    282      -1.0952      0.00000
    283      -0.8058      0.00000
    284      -0.4327      0.00000
    285      -0.3360      0.00000
    286      -0.0441      0.00000
    287       0.5952      0.00000
    288       0.7527      0.00000
    289       0.8600      0.00000
    290       0.9654      0.00000
    291       1.0650      0.00000
    292       1.0925      0.00000
    293       1.4545      0.00000
    294       1.5629      0.00000
    295       1.5816      0.00000
    296       1.6058      0.00000
    297       1.6230      0.00000
    298       1.7873      0.00000
    299       1.8379      0.00000
    300       1.9973      0.00000
    301       2.0627      0.00000
    302       2.1772      0.00000
    303       2.2226      0.00000
    304       2.3109      0.00000
    305       2.3656      0.00000
    306       2.4497      0.00000
    307       2.4762      0.00000
    308       2.4764      0.00000
    309       2.5763      0.00000
    310       2.6417      0.00000
    311       2.7035      0.00000
    312       2.7803      0.00000
    313       2.7865      0.00000
    314       2.8173      0.00000
    315       2.8459      0.00000
    316       2.8679      0.00000
    317       2.9181      0.00000
    318       2.9264      0.00000
    319       2.9739      0.00000
    320       3.0457      0.00000
    321       3.0806      0.00000
    322       3.1297      0.00000
    323       3.1873      0.00000
    324       3.2060      0.00000
    325       3.2272      0.00000
    326       3.2304      0.00000
    327       3.2820      0.00000
    328       3.3262      0.00000
    329       3.3638      0.00000
    330       3.4335      0.00000
    331       3.4599      0.00000
    332       3.4665      0.00000
    333       3.4782      0.00000
    334       3.5671      0.00000
    335       3.5759      0.00000
    336       3.6053      0.00000
    337       3.6349      0.00000
    338       3.6682      0.00000
    339       3.7374      0.00000
    340       3.7474      0.00000
    341       3.7982      0.00000
    342       3.8015      0.00000
    343       3.8186      0.00000
    344       3.8916      0.00000
    345       3.9023      0.00000
    346       4.0163      0.00000
    347       4.0274      0.00000
    348       4.0525      0.00000
    349       4.0704      0.00000
    350       4.0735      0.00000
    351       4.1285      0.00000
    352       4.1356      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.644  -0.308   0.000  -0.001   0.002   0.000  -0.001   0.002
 -0.308  -1.857   0.000  -0.002   0.004   0.000  -0.002   0.004
  0.000   0.000 -17.275   0.000   0.000 -17.010   0.000   0.000
 -0.001  -0.002   0.000 -17.292  -0.002   0.000 -17.027  -0.001
  0.002   0.004   0.000  -0.002 -17.297   0.000  -0.001 -17.032
  0.000   0.000 -17.010   0.000   0.000 -16.742   0.000   0.000
 -0.001  -0.002   0.000 -17.027  -0.001   0.000 -16.758  -0.001
  0.002   0.004   0.000  -0.001 -17.032   0.000  -0.001 -16.763
  0.000   0.000   0.003   0.000   0.000   0.003   0.000   0.000
  0.000   0.000  -0.002   0.000   0.000  -0.001   0.000   0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000   0.000   0.003  -0.001   0.000   0.003  -0.001
 -0.009  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.032   0.065   0.000   0.032  -0.066   0.000   0.000   0.002   0.001   0.006
 -0.006   0.195   0.000   0.090  -0.207   0.000  -0.071   0.166   0.000   0.000  -0.011  -0.009  -0.022
  0.000   0.000   4.213   0.000   0.000  -2.066   0.000   0.000  -0.080   0.077   0.000   0.000   0.000
 -0.032   0.090   0.000   2.700  -0.271   0.000  -0.762   0.248   0.000   0.000  -0.008  -0.024  -0.047
  0.065  -0.207   0.000  -0.271   2.443   0.000   0.248  -0.555   0.000   0.000   0.027  -0.015   0.006
  0.000   0.000  -2.066   0.000   0.000   1.936   0.000   0.000   0.067  -0.065   0.000   0.000   0.000
  0.032  -0.071   0.000  -0.762   0.248   0.000   0.833  -0.225   0.000   0.000   0.011   0.016   0.042
 -0.066   0.166   0.000   0.248  -0.555   0.000  -0.225   0.675   0.000   0.000  -0.021   0.015  -0.012
  0.000   0.000  -0.080   0.000   0.000   0.067   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.077   0.000   0.000  -0.065   0.000   0.000  -0.003   0.009   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.008   0.027   0.000   0.011  -0.021   0.000   0.000   0.002  -0.001   0.002
  0.001  -0.009   0.000  -0.024  -0.015   0.000   0.016   0.015   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.022   0.000  -0.047   0.006   0.000   0.042  -0.012   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196139
  Edisp (eV):   -8.31568

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   90529.49996 89010.09611************    -0.00000    -0.00000   106.61396
  Hartree 99593.38797 98801.21541-87428.22168     0.00000    -0.00000   154.41750
  E(xc)   -2500.97561 -2504.81154 -2504.66550    -0.00000    -0.00000     0.87758
  Local  ************************180539.95484     0.00000    -0.00000  -253.59315
  n-local  -661.79253  -677.61352  -674.97078    -0.00000    -0.00000    -8.62912
  augment   147.84345   161.20018   161.96720     0.00000     0.00000    -1.59339
  Kinetic 10085.90836 10314.20766 10279.20433     0.00000     0.00000     0.09739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.53787    -9.02625    -7.21053    -0.00000     0.00000     0.35539
  -------------------------------------------------------------------------------------
  Total       0.90062     3.89771    -5.90962     0.00000     0.00000    -1.45384
  in kB       0.39163     1.69489    -2.56976     0.00000     0.00000    -0.63219
  external pressure =       -0.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.208E-11 0.890E+03   -.157E+03 0.314E-11 -.890E+03   -.171E+01 0.000E+00 0.815E+00   -.219E-01 -.829E-12 -.885E-01
   -.149E+03 -.433E-11 -.499E+02   0.148E+03 -.882E-11 0.465E+02   0.631E+00 0.000E+00 0.352E+01   0.934E-02 -.361E-12 -.231E+00
   0.714E+02 -.675E+02 0.155E+03   -.714E+02 0.670E+02 -.158E+03   -.418E-01 0.485E+00 0.287E+01   -.160E-01 0.412E-01 -.238E+00
   0.714E+02 0.675E+02 0.155E+03   -.714E+02 -.670E+02 -.158E+03   -.418E-01 -.485E+00 0.287E+01   -.160E-01 -.412E-01 -.238E+00
   -.121E+03 0.736E-12 0.248E+02   0.122E+03 -.576E-12 -.266E+02   -.513E+00 0.000E+00 0.183E+01   0.570E-02 -.120E-11 -.170E+00
   0.149E+03 -.595E-12 0.992E+03   -.147E+03 0.822E-12 -.993E+03   -.258E+01 0.000E+00 0.148E+01   0.631E-01 -.104E-14 -.617E-01
   -.651E+02 -.959E+02 0.832E+03   0.659E+02 0.960E+02 -.835E+03   -.792E+00 0.694E-01 0.256E+01   0.701E-01 -.990E-01 -.158E+00
   -.651E+02 0.959E+02 0.832E+03   0.659E+02 -.960E+02 -.835E+03   -.792E+00 -.694E-01 0.256E+01   0.701E-01 0.990E-01 -.158E+00
   0.114E+01 0.471E+00 0.853E+02   -.161E+01 -.414E+00 -.871E+02   0.504E+00 -.720E-01 0.161E+01   -.879E-03 0.107E-01 -.426E-01
   0.114E+01 -.471E+00 0.853E+02   -.161E+01 0.414E+00 -.871E+02   0.504E+00 0.720E-01 0.161E+01   -.879E-03 -.107E-01 -.426E-01
   0.111E+02 0.129E+02 -.217E+03   -.114E+02 -.120E+02 0.216E+03   0.330E+00 -.858E+00 0.776E+00   -.527E-02 0.320E-01 -.319E-01
   0.111E+02 -.129E+02 -.217E+03   -.114E+02 0.120E+02 0.216E+03   0.330E+00 0.858E+00 0.776E+00   -.527E-02 -.320E-01 -.319E-01
   0.112E+02 0.812E-12 -.220E+03   -.108E+02 -.201E-12 0.219E+03   -.387E+00 0.000E+00 0.783E+00   0.106E-02 -.143E-12 -.154E-01
   0.268E+02 0.123E-12 -.281E+03   -.274E+02 -.283E-12 0.279E+03   0.540E+00 0.000E+00 0.188E+01   0.228E-01 -.200E-13 -.505E-01
   -.280E+00 -.152E+02 -.171E+03   0.838E+00 0.147E+02 0.172E+03   -.728E+00 0.288E+00 -.963E+00   0.156E-02 0.175E-01 -.276E-01
   -.280E+00 0.152E+02 -.171E+03   0.838E+00 -.147E+02 0.172E+03   -.728E+00 -.288E+00 -.963E+00   0.156E-02 -.175E-01 -.276E-01
   0.109E+02 0.278E+02 -.340E+03   -.803E+01 -.287E+02 0.333E+03   -.279E+01 0.606E+00 0.739E+01   0.566E-02 0.337E-01 -.101E+00
   0.109E+02 -.278E+02 -.340E+03   -.803E+01 0.287E+02 0.333E+03   -.279E+01 -.606E+00 0.739E+01   0.566E-02 -.337E-01 -.101E+00
   0.255E+02 -.938E+01 -.381E+03   -.232E+02 0.114E+02 0.379E+03   -.221E+01 -.197E+01 0.268E+01   0.198E-01 0.858E-01 -.149E+00
   0.255E+02 0.938E+01 -.381E+03   -.232E+02 -.114E+02 0.379E+03   -.221E+01 0.197E+01 0.268E+01   0.198E-01 -.858E-01 -.149E+00
   0.844E+01 -.215E-01 0.730E+03   -.866E+01 0.380E+00 -.734E+03   0.215E+00 -.843E+00 0.398E+01   0.275E-02 -.606E-01 -.451E-01
   0.844E+01 0.215E-01 0.730E+03   -.866E+01 -.380E+00 -.734E+03   0.215E+00 0.843E+00 0.398E+01   0.275E-02 0.606E-01 -.451E-01
   -.773E+01 0.376E+02 0.679E+03   0.733E+01 -.370E+02 -.682E+03   0.124E+00 -.723E+00 0.298E+01   -.734E-02 0.717E-01 -.678E-01
   -.773E+01 -.376E+02 0.679E+03   0.733E+01 0.370E+02 -.682E+03   0.124E+00 0.723E+00 0.298E+01   -.734E-02 -.717E-01 -.678E-01
   0.101E+03 0.764E-12 0.194E+02   -.101E+03 -.745E-12 -.195E+02   -.120E+00 0.000E+00 0.231E+00   -.688E-02 0.240E-12 -.175E+00
   -.370E+02 -.137E-11 -.731E+03   0.375E+02 -.426E-13 0.732E+03   -.644E+00 0.000E+00 -.206E+00   -.583E-01 -.193E-12 -.689E-01
   -.394E+02 -.943E+02 -.181E+03   0.397E+02 0.942E+02 0.180E+03   -.171E+00 0.174E+00 0.113E+01   0.119E-01 0.313E-01 -.125E+00
   -.394E+02 0.943E+02 -.181E+03   0.397E+02 -.942E+02 0.180E+03   -.171E+00 -.174E+00 0.113E+01   0.119E-01 -.313E-01 -.125E+00
   0.506E+02 -.111E-11 0.221E+03   -.491E+02 -.777E-12 -.224E+03   -.124E+01 0.000E+00 0.336E+01   -.366E-02 -.745E-12 -.142E+00
   0.185E+02 0.150E-12 0.648E+03   -.189E+02 0.294E-11 -.649E+03   0.439E+00 0.000E+00 0.861E+00   0.369E-02 0.115E-12 -.102E+00
   -.739E+00 -.682E+02 0.332E+03   0.203E+00 0.682E+02 -.333E+03   0.530E+00 0.471E-01 0.969E+00   -.173E-01 -.481E-01 -.159E+00
   -.739E+00 0.682E+02 0.332E+03   0.203E+00 -.682E+02 -.333E+03   0.530E+00 -.471E-01 0.969E+00   -.173E-01 0.481E-01 -.159E+00
   -.110E+02 -.195E+03 -.823E+03   0.109E+02 0.221E+03 0.857E+03   0.688E-01 -.258E+02 -.335E+02   0.182E-01 0.973E-01 -.889E-01
   -.110E+02 0.195E+03 -.823E+03   0.109E+02 -.221E+03 0.857E+03   0.688E-01 0.258E+02 -.335E+02   0.182E-01 -.973E-01 -.889E-01
   -.453E+02 0.274E+03 -.603E+03   0.471E+02 -.308E+03 0.621E+03   -.169E+01 0.346E+02 -.181E+02   -.838E-02 0.546E-01 -.965E-01
   -.453E+02 -.274E+03 -.603E+03   0.471E+02 0.308E+03 0.621E+03   -.169E+01 -.346E+02 -.181E+02   -.838E-02 -.546E-01 -.965E-01
   0.254E+03 0.113E+01 -.266E+03   -.293E+03 0.468E+01 0.252E+03   0.394E+02 -.589E+01 0.133E+02   -.114E-01 0.309E-01 -.102E+00
   0.254E+03 -.113E+01 -.266E+03   -.293E+03 -.468E+01 0.252E+03   0.394E+02 0.589E+01 0.133E+02   -.114E-01 -.309E-01 -.102E+00
   -.549E+02 -.167E+03 -.626E+03   0.671E+02 0.191E+03 0.644E+03   -.123E+02 -.237E+02 -.179E+02   0.817E-03 0.281E-01 -.673E-01
   -.549E+02 0.167E+03 -.626E+03   0.671E+02 -.191E+03 0.644E+03   -.123E+02 0.237E+02 -.179E+02   0.817E-03 -.281E-01 -.673E-01
   -.537E+02 0.194E+03 -.550E+03   0.660E+02 -.230E+03 0.558E+03   -.123E+02 0.353E+02 -.775E+01   0.740E-01 0.625E-01 -.198E+00
   -.537E+02 -.194E+03 -.550E+03   0.660E+02 0.230E+03 0.558E+03   -.123E+02 -.353E+02 -.775E+01   0.740E-01 -.625E-01 -.198E+00
   0.266E+03 0.919E+01 -.272E+03   -.306E+03 -.128E+02 0.254E+03   0.402E+02 0.356E+01 0.179E+02   -.223E-02 0.750E-01 -.155E+00
   0.266E+03 -.919E+01 -.272E+03   -.306E+03 0.128E+02 0.254E+03   0.402E+02 -.356E+01 0.179E+02   -.223E-02 -.750E-01 -.155E+00
   -.133E+03 -.133E+02 0.886E+02   0.158E+03 0.166E+02 -.136E+03   -.257E+02 -.326E+01 0.478E+02   -.104E-02 0.245E-01 -.107E+00
   -.133E+03 0.133E+02 0.886E+02   0.158E+03 -.166E+02 -.136E+03   -.257E+02 0.326E+01 0.478E+02   -.104E-02 -.245E-01 -.107E+00
   -.157E+03 -.486E+02 0.220E+02   0.185E+03 0.577E+02 -.630E+02   -.281E+02 -.910E+01 0.414E+02   0.124E-01 0.612E-01 -.133E+00
   -.157E+03 0.486E+02 0.220E+02   0.185E+03 -.577E+02 -.630E+02   -.281E+02 0.910E+01 0.414E+02   0.124E-01 -.612E-01 -.133E+00
   0.106E+03 -.368E-12 -.532E+03   -.822E+02 -.424E-12 0.548E+03   -.235E+02 0.000E+00 -.159E+02   -.974E-01 -.128E-12 -.278E+00
   0.186E+02 0.819E+02 0.399E+01   -.201E+02 -.427E+02 -.113E+01   0.152E+01 -.392E+02 -.284E+01   -.355E-02 0.281E-01 -.139E+00
   0.186E+02 -.819E+02 0.399E+01   -.201E+02 0.427E+02 -.113E+01   0.152E+01 0.392E+02 -.284E+01   -.355E-02 -.281E-01 -.139E+00
   -.956E+02 -.485E+02 -.765E+03   0.111E+03 0.360E+02 0.796E+03   -.152E+02 0.123E+02 -.302E+02   0.888E-03 0.625E-01 -.589E-01
   -.956E+02 0.485E+02 -.765E+03   0.111E+03 -.360E+02 0.796E+03   -.152E+02 -.123E+02 -.302E+02   0.888E-03 -.625E-01 -.589E-01
   -.116E+03 -.229E+01 -.671E+03   0.117E+03 0.349E+02 0.680E+03   -.704E+00 -.327E+02 -.947E+01   0.173E-01 0.615E-01 -.733E-01
   -.116E+03 0.229E+01 -.671E+03   0.117E+03 -.349E+02 0.680E+03   -.704E+00 0.327E+02 -.947E+01   0.173E-01 -.615E-01 -.733E-01
   -.132E+02 0.404E+02 0.126E+03   0.107E+01 -.271E+02 -.161E+03   0.121E+02 -.133E+02 0.348E+02   0.111E-01 0.430E-01 -.140E+00
   -.132E+02 -.404E+02 0.126E+03   0.107E+01 0.271E+02 -.161E+03   0.121E+02 0.133E+02 0.348E+02   0.111E-01 -.430E-01 -.140E+00
   -.297E+01 -.423E-13 0.537E+03   -.132E+02 0.530E-12 -.579E+03   0.160E+02 0.000E+00 0.422E+02   0.129E-01 -.979E-14 -.100E+00
   -.380E+00 -.267E+03 0.872E+03   -.163E+01 0.311E+03 -.892E+03   0.204E+01 -.437E+02 0.194E+02   -.360E-04 -.908E-01 0.136E-01
   -.380E+00 0.267E+03 0.872E+03   -.163E+01 -.311E+03 -.892E+03   0.204E+01 0.437E+02 0.194E+02   -.360E-04 0.908E-01 0.136E-01
   -.137E+02 0.319E+03 0.688E+03   0.135E+02 -.363E+03 -.686E+03   0.232E+00 0.437E+02 -.221E+01   -.673E-02 -.760E-04 -.532E-01
   -.137E+02 -.319E+03 0.688E+03   0.135E+02 0.363E+03 -.686E+03   0.232E+00 -.437E+02 -.221E+01   -.673E-02 0.760E-04 -.532E-01
   -.223E+03 -.782E+02 0.981E+03   0.260E+03 0.892E+02 -.101E+04   -.375E+02 -.108E+02 0.298E+02   0.241E-02 -.371E-01 0.825E-02
   -.223E+03 0.782E+02 0.981E+03   0.260E+03 -.892E+02 -.101E+04   -.375E+02 0.108E+02 0.298E+02   0.241E-02 0.371E-01 0.825E-02
   0.252E+03 -.517E+02 0.924E+03   -.294E+03 0.617E+02 -.949E+03   0.424E+02 -.983E+01 0.246E+02   -.146E-01 -.529E-01 0.317E-02
   0.252E+03 0.517E+02 0.924E+03   -.294E+03 -.617E+02 -.949E+03   0.424E+02 0.983E+01 0.246E+02   -.146E-01 0.529E-01 0.317E-02
   0.395E+02 0.184E+03 0.992E+03   -.494E+02 -.214E+03 -.103E+04   0.978E+01 0.293E+02 0.362E+02   0.110E-01 0.846E-01 0.761E-01
   0.395E+02 -.184E+03 0.992E+03   -.494E+02 0.214E+03 -.103E+04   0.978E+01 -.293E+02 0.362E+02   0.110E-01 -.846E-01 0.761E-01
   -.233E+03 0.129E+03 0.619E+03   0.273E+03 -.136E+03 -.614E+03   -.405E+02 0.774E+01 -.402E+01   -.991E-01 0.216E-01 -.780E-01
   -.233E+03 -.129E+03 0.619E+03   0.273E+03 0.136E+03 -.614E+03   -.405E+02 -.774E+01 -.402E+01   -.991E-01 -.216E-01 -.780E-01
   -.742E+01 -.191E+03 0.262E+03   0.101E+02 0.215E+03 -.232E+03   -.263E+01 -.236E+02 -.304E+02   0.274E-02 -.506E-01 -.100E+00
   -.742E+01 0.191E+03 0.262E+03   0.101E+02 -.215E+03 -.232E+03   -.263E+01 0.236E+02 -.304E+02   0.274E-02 0.506E-01 -.100E+00
   0.160E+03 0.107E+03 0.296E+03   -.185E+03 -.114E+03 -.266E+03   0.241E+02 0.611E+01 -.297E+02   0.557E-01 0.152E-01 -.175E+00
   0.160E+03 -.107E+03 0.296E+03   -.185E+03 0.114E+03 -.266E+03   0.241E+02 -.611E+01 -.297E+02   0.557E-01 -.152E-01 -.175E+00
   0.129E+02 0.482E-11 -.843E+03   -.420E+02 -.258E-12 0.820E+03   0.289E+02 0.000E+00 0.231E+02   0.192E+00 0.132E-12 -.105E-01
   0.440E+02 0.431E-11 -.810E+03   -.167E+02 -.587E-12 0.818E+03   -.274E+02 0.000E+00 -.837E+01   -.844E-02 -.112E-11 -.214E-01
   -.453E+02 -.567E-13 -.831E+03   0.217E+02 -.284E-12 0.801E+03   0.233E+02 0.000E+00 0.299E+02   -.351E-02 0.415E-12 0.401E-02
   -.334E+02 0.631E+02 0.300E+03   0.779E+01 -.410E+02 -.290E+03   0.257E+02 -.221E+02 -.962E+01   0.219E-01 -.196E-01 -.115E+00
   -.334E+02 -.631E+02 0.300E+03   0.779E+01 0.410E+02 -.290E+03   0.257E+02 0.221E+02 -.962E+01   0.219E-01 0.196E-01 -.115E+00
   0.254E+02 0.299E+02 -.796E+03   -.116E+02 -.444E+02 0.768E+03   -.139E+02 0.143E+02 0.280E+02   0.395E-02 0.518E-01 -.262E-01
   0.254E+02 -.299E+02 -.796E+03   -.116E+02 0.444E+02 0.768E+03   -.139E+02 -.143E+02 0.280E+02   0.395E-02 -.518E-01 -.262E-01
   0.210E+02 -.333E+02 -.827E+03   -.762E+01 0.643E+02 0.822E+03   -.135E+02 -.311E+02 0.488E+01   -.108E+00 0.226E+00 -.289E-01
   0.210E+02 0.333E+02 -.827E+03   -.762E+01 -.643E+02 0.822E+03   -.135E+02 0.311E+02 0.488E+01   -.108E+00 -.226E+00 -.289E-01
   -.163E+01 0.651E+02 0.297E+03   -.258E+01 -.423E+02 -.271E+03   0.421E+01 -.228E+02 -.266E+02   -.190E-01 -.226E-01 -.130E+00
   -.163E+01 -.651E+02 0.297E+03   -.258E+01 0.423E+02 -.271E+03   0.421E+01 0.228E+02 -.266E+02   -.190E-01 0.226E-01 -.130E+00
   0.558E+02 -.232E-11 -.312E+03   -.241E+02 -.197E-11 0.289E+03   -.318E+02 0.000E+00 0.238E+02   0.338E-02 -.934E-12 -.742E-01
   0.229E+02 -.260E-12 0.960E+01   -.225E+02 -.123E-12 -.162E+02   -.499E+00 0.000E+00 0.673E+01   -.490E-02 -.222E-14 -.376E-01
   0.799E+02 0.278E-12 -.105E+03   -.873E+02 -.425E-14 0.108E+03   0.738E+01 0.000E+00 -.230E+01   -.204E-01 -.193E-13 -.318E-01
   0.442E+02 0.479E+02 0.384E+02   -.494E+02 -.509E+02 -.411E+02   0.520E+01 0.301E+01 0.283E+01   -.230E-02 0.497E-02 -.226E-01
   0.442E+02 -.479E+02 0.384E+02   -.494E+02 0.509E+02 -.411E+02   0.520E+01 -.301E+01 0.283E+01   -.230E-02 -.497E-02 -.226E-01
   -.380E+02 0.794E+02 -.426E+02   0.430E+02 -.851E+02 0.459E+02   -.505E+01 0.570E+01 -.332E+01   -.239E-03 0.434E-02 -.214E-01
   -.380E+02 -.794E+02 -.426E+02   0.430E+02 0.851E+02 0.459E+02   -.505E+01 -.570E+01 -.332E+01   -.239E-03 -.434E-02 -.214E-01
   -.459E+02 -.282E+02 -.507E+02   0.494E+02 0.293E+02 0.463E+02   -.357E+01 -.100E+01 0.446E+01   0.432E-03 0.778E-02 -.131E-01
   -.459E+02 0.282E+02 -.507E+02   0.494E+02 -.293E+02 0.463E+02   -.357E+01 0.100E+01 0.446E+01   0.432E-03 -.778E-02 -.131E-01
   0.277E+02 -.448E+02 -.103E+03   -.341E+02 0.487E+02 0.101E+03   0.642E+01 -.398E+01 0.164E+01   0.934E-03 0.696E-02 -.100E-01
   0.277E+02 0.448E+02 -.103E+03   -.341E+02 -.487E+02 0.101E+03   0.642E+01 0.398E+01 0.164E+01   0.934E-03 -.696E-02 -.100E-01
   -.726E+02 0.442E+02 -.895E+02   0.792E+02 -.487E+02 0.888E+02   -.646E+01 0.449E+01 0.756E+00   0.516E-03 0.749E-02 -.128E-01
   -.726E+02 -.442E+02 -.895E+02   0.792E+02 0.487E+02 0.888E+02   -.646E+01 -.449E+01 0.756E+00   0.516E-03 -.749E-02 -.128E-01
   0.257E+02 0.485E+02 -.111E+03   -.319E+02 -.534E+02 0.110E+03   0.619E+01 0.493E+01 0.334E+00   0.861E-02 0.109E-01 -.155E-01
   0.257E+02 -.485E+02 -.111E+03   -.319E+02 0.534E+02 0.110E+03   0.619E+01 -.493E+01 0.334E+00   0.861E-02 -.109E-01 -.155E-01
   -.425E+01 0.758E+02 0.361E+01   0.526E+01 -.833E+02 -.226E+01   -.103E+01 0.747E+01 -.135E+01   0.872E-03 0.529E-02 -.228E-01
   -.425E+01 -.758E+02 0.361E+01   0.526E+01 0.833E+02 -.226E+01   -.103E+01 -.747E+01 -.135E+01   0.872E-03 -.529E-02 -.228E-01
   -.247E+02 -.346E+02 -.575E+02   0.274E+02 0.388E+02 0.644E+02   -.261E+01 -.413E+01 -.682E+01   0.998E-03 0.645E-02 -.232E-01
   -.247E+02 0.346E+02 -.575E+02   0.274E+02 -.388E+02 0.644E+02   -.261E+01 0.413E+01 -.682E+01   0.998E-03 -.645E-02 -.232E-01
   0.393E+02 0.200E-12 -.538E+01   -.435E+02 0.513E-13 0.122E+02   0.422E+01 0.000E+00 -.684E+01   0.218E-02 0.265E-13 -.197E-01
   -.742E+02 0.786E-12 0.586E+02   0.821E+02 0.341E-13 -.564E+02   -.789E+01 0.000E+00 -.210E+01   0.788E-03 0.171E-13 -.180E-01
   -.182E+01 -.404E-12 -.223E+03   0.174E+01 -.348E-14 0.232E+03   -.320E-01 0.000E+00 -.835E+01   0.241E-01 0.314E-13 0.167E-01
   -.759E+02 0.600E-12 -.114E+03   0.831E+02 -.482E-13 0.111E+03   -.719E+01 0.000E+00 0.235E+01   0.155E-01 0.400E-14 -.559E-02
   0.280E+02 0.991E-13 -.155E+03   -.284E+02 -.264E-12 0.163E+03   0.549E+00 0.000E+00 -.826E+01   -.828E-03 -.146E-12 -.127E-01
   0.137E+02 -.429E-13 -.218E+03   -.160E+02 -.321E-13 0.226E+03   0.222E+01 0.000E+00 -.808E+01   0.423E-03 0.200E-13 0.329E-02
   0.995E+02 -.428E-12 -.130E+03   -.107E+03 -.116E-12 0.130E+03   0.820E+01 0.000E+00 0.160E+00   -.246E-03 -.175E-12 -.405E-02
   -.963E+02 0.850E-13 -.137E+03   0.105E+03 -.497E-13 0.136E+03   -.857E+01 0.000E+00 0.391E+00   0.129E-02 0.836E-14 -.847E-03
   -.776E+02 0.150E+02 0.170E+02   0.854E+02 -.150E+02 -.151E+02   -.798E+01 0.422E-01 -.225E+01   0.499E-02 -.249E-02 -.227E-01
   -.776E+02 -.150E+02 0.170E+02   0.854E+02 0.150E+02 -.151E+02   -.798E+01 -.422E-01 -.225E+01   0.499E-02 0.249E-02 -.227E-01
   0.229E+01 0.677E+02 0.119E+03   -.354E+01 -.739E+02 -.123E+03   0.130E+01 0.612E+01 0.470E+01   0.316E-02 0.326E-03 -.170E-01
   0.229E+01 -.677E+02 0.119E+03   -.354E+01 0.739E+02 -.123E+03   0.130E+01 -.612E+01 0.470E+01   0.316E-02 -.326E-03 -.170E-01
   0.489E+02 0.277E+02 -.206E+03   -.534E+02 -.307E+02 0.213E+03   0.456E+01 0.302E+01 -.642E+01   -.770E-05 0.841E-02 0.133E-02
   0.489E+02 -.277E+02 -.206E+03   -.534E+02 0.307E+02 0.213E+03   0.456E+01 -.302E+01 -.642E+01   -.770E-05 -.841E-02 0.133E-02
   -.847E+01 -.475E+02 -.153E+03   0.101E+02 0.544E+02 0.154E+03   -.185E+01 -.679E+01 -.131E+01   -.325E-04 0.545E-02 -.213E-02
   -.847E+01 0.475E+02 -.153E+03   0.101E+02 -.544E+02 0.154E+03   -.185E+01 0.679E+01 -.131E+01   -.325E-04 -.545E-02 -.213E-02
   0.767E+02 0.246E+02 -.160E+03   -.840E+02 -.273E+02 0.162E+03   0.742E+01 0.254E+01 -.228E+01   -.233E-01 0.184E-01 0.321E-02
   0.767E+02 -.246E+02 -.160E+03   -.840E+02 0.273E+02 0.162E+03   0.742E+01 -.254E+01 -.228E+01   -.233E-01 -.184E-01 0.321E-02
   -.404E+02 0.586E+02 -.153E+03   0.447E+02 -.642E+02 0.154E+03   -.429E+01 0.551E+01 -.104E+01   -.126E-01 0.302E-01 0.250E-02
   -.404E+02 -.586E+02 -.153E+03   0.447E+02 0.642E+02 0.154E+03   -.429E+01 -.551E+01 -.104E+01   -.126E-01 -.302E-01 0.250E-02
   -.314E+02 0.827E+02 0.758E+02   0.353E+02 -.898E+02 -.769E+02   -.390E+01 0.702E+01 0.106E+01   -.350E-02 0.125E-02 -.182E-01
   -.314E+02 -.827E+02 0.758E+02   0.353E+02 0.898E+02 -.769E+02   -.390E+01 -.702E+01 0.106E+01   -.350E-02 -.125E-02 -.182E-01
   0.194E+02 0.139E+02 0.116E+03   -.232E+02 -.135E+02 -.121E+03   0.373E+01 -.343E+00 0.508E+01   -.112E-01 -.490E-03 -.243E-01
   0.194E+02 -.139E+02 0.116E+03   -.232E+02 0.135E+02 -.121E+03   0.373E+01 0.343E+00 0.508E+01   -.112E-01 0.490E-03 -.243E-01
   0.172E+02 0.708E-14 -.297E+02   -.192E+02 -.247E-12 0.348E+02   0.186E+01 0.000E+00 -.450E+01   -.389E-03 -.121E-12 -.189E-01
   0.763E+02 -.678E-12 -.196E+02   -.839E+02 -.362E-12 0.166E+02   0.746E+01 0.000E+00 0.293E+01   -.140E-02 -.120E-12 -.155E-01
 -----------------------------------------------------------------------------------------------
   0.304E+02 0.418E-10 -.269E+03   0.455E-12 0.163E-12 -.503E-11   -.305E+02 0.000E+00 0.277E+03   0.112E+00 0.274E-11 -.838E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.28106      8.02780      1.08131        -0.092859      0.000000      0.153260
      4.95586      8.02780      5.58337        -0.105140      0.000000      0.010071
      5.34493     12.96010      4.20792         0.050227      0.029683     -0.063911
      5.34493      3.09550      4.20792         0.050227     -0.029683     -0.063911
      0.58447      0.00000      5.29699         0.109427      0.000000     -0.098835
      3.04138      0.00000      0.63945        -0.115913      0.000000      0.018499
      2.67061      5.36746      1.54252         0.071823      0.055336     -0.016513
      2.67061     10.68814      1.54252         0.071823     -0.055336     -0.016513
      9.22125     11.80681      3.05151         0.046489      0.042183     -0.096962
      9.22125      4.24879      3.05151         0.046489     -0.042183     -0.096962
      1.07026     11.78474      8.65683         0.056026      0.010714     -0.117596
      1.07026      4.27086      8.65683         0.056026     -0.010714     -0.117596
      7.99887      0.00000      8.99802        -0.115414      0.000000      0.060614
      3.14722      8.02780      9.22914        -0.017512      0.000000      0.066299
      5.78792     12.32440      8.25636        -0.128226     -0.063411     -0.108718
      5.78792      3.73120      8.25636        -0.128226      0.063411     -0.108718
      8.42886     13.37073      7.21476         0.122782     -0.223207     -0.291274
      8.42886      2.68487      7.21476         0.122782      0.223207     -0.291274
      3.61940     10.80457      7.58882         0.071711      0.042042     -0.090029
      3.61940      5.25103      7.58882         0.071711     -0.042042     -0.090029
      9.15874      5.34014      0.57533        -0.022575     -0.543754     -0.177020
      9.15874     10.71546      0.57533        -0.022575      0.543754     -0.177020
      4.80351      2.92826      0.78091        -0.280268     -0.059415      0.193353
      4.80351     13.12734      0.78091        -0.280268      0.059415      0.193353
      1.77602      8.02780      5.24939        -0.023382      0.000000      0.000661
      8.14369      8.02780      9.24961        -0.164001      0.000000      0.150463
      2.94938     14.08916      6.39156         0.061058      0.050760      0.023200
      2.94938      1.96644      6.39156         0.061058     -0.050760      0.023200
      6.69156      0.00000      4.60807         0.311537      0.000000     -0.625804
      0.22864      0.00000      2.31585        -0.047697      0.000000     -0.078182
      5.60309      6.11655      3.41124        -0.023347      0.028089     -0.041216
      5.60309      9.93905      3.41124        -0.023347     -0.028089     -0.041216
      3.88338     11.77949      8.72031        -0.017959     -0.059345      0.080912
      3.88338      4.27611      8.72031        -0.017959      0.059345      0.080912
      8.83039     12.14089      7.99723         0.109090     -0.077287      0.133680
      8.83039      3.91471      7.99723         0.109090      0.077287      0.133680
      6.94256     13.34285      7.07608        -0.017783     -0.032294      0.026652
      6.94256      2.71275      7.07608        -0.017783      0.032294      0.026652
      8.76933     14.55353      8.12698        -0.043869     -0.008366      0.045563
      8.76933      1.50207      8.12698        -0.043869      0.008366      0.045563
      3.96703      9.42448      8.08395         0.011585      0.121020      0.004155
      3.96703      6.63112      8.08395         0.011585     -0.121020      0.004155
      2.16627     10.86265      7.28156        -0.129950      0.033066      0.033603
      2.16627      5.19295      7.28156        -0.129950     -0.033066      0.033603
      9.13093     13.50521      5.96982        -0.053439      0.020747      0.108120
      9.13093      2.55039      5.96982        -0.053439     -0.020747      0.108120
      4.51054     11.12475      6.47483         0.057102      0.090636      0.129144
      4.51054      4.93085      6.47483         0.057102     -0.090636      0.129144
      1.42156      8.02780      8.20032        -0.000271      0.000000     -0.002498
      8.04205     10.98077      4.66549         0.040497     -0.024148     -0.089781
      8.04205      5.07483      4.66549         0.040497      0.024148     -0.089781
      1.62447     13.69976      8.95099         0.107779     -0.072412     -0.032450
      1.62447      2.35584      8.95099         0.107779      0.072412     -0.032450
      6.35990     10.51830      8.94740         0.105659      0.024269      0.002865
      6.35990      5.53730      8.94740         0.105659     -0.024269      0.002865
      1.22873     10.89198      4.31137         0.030050     -0.027419     -0.018433
      1.22873      5.16362      4.31137         0.030050      0.027419     -0.018433
      3.21333      8.02780      2.25160        -0.180278      0.000000      0.128900
      4.64907      4.30467      0.27155         0.061698      0.133743     -0.038594
      4.64907     11.75093      0.27155         0.061698     -0.133743     -0.038594
      9.18629      3.87558      0.95973         0.029202      0.054704     -0.040772
      9.18629     12.18002      0.95973         0.029202     -0.054704     -0.040772
      0.73772      5.66692     -0.23109         0.083395      0.138284     -0.040625
      0.73772     10.38868     -0.23109         0.083395     -0.138284     -0.040625
      7.91045      5.72194     -0.08353        -0.028733      0.096937      0.025358
      7.91045     10.33366     -0.08353        -0.028733     -0.096937      0.025358
      4.42773      1.95674     -0.26065        -0.019914     -0.089517     -0.153790
      4.42773     14.09886     -0.26065        -0.019914      0.089517     -0.153790
      6.20990      2.69400      1.19492         0.217686     -0.072106      0.107675
      6.20990     13.36160      1.19492         0.217686      0.072106      0.107675
      9.25907      6.00551      1.96485         0.034123      0.266064      0.364503
      9.25907     10.05009      1.96485         0.034123     -0.266064      0.364503
      3.90300      2.72724      1.99880        -0.045343      0.003893      0.078463
      3.90300     13.32836      1.99880        -0.045343     -0.003893      0.078463
      5.04776      8.02780     10.33436         0.079943      0.000000      0.021660
      6.37440      0.00000     10.01222        -0.050110      0.000000      0.249472
     -0.23868      0.00000     10.59370        -0.307238      0.000000      0.351793
      1.10909      2.78197      3.18041         0.117070     -0.008247      0.212578
      1.10909     13.27363      3.18041         0.117070      0.008247      0.212578
      6.04417     13.39695      9.96860        -0.011044     -0.090981      0.160372
      6.04417      2.65865      9.96860        -0.011044      0.090981      0.160372
      0.93199     10.61320     10.31573        -0.140736      0.083125     -0.096444
      0.93199      5.44240     10.31573        -0.140736     -0.083125     -0.096444
      7.86859      2.68235      3.08944         0.041903     -0.084751      0.057498
      7.86859     13.37325      3.08944         0.041903      0.084751      0.057498
      5.29528      0.00000      7.18724        -0.012314      0.000000      0.183072
      1.47856      8.02780      7.18591        -0.067543      0.000000      0.126894
      0.47437      8.02780      8.48183         0.053196      0.000000     -0.040623
      7.25230     10.49858      4.23868         0.023225      0.041623      0.045622
      7.25230      5.55702      4.23868         0.023225     -0.041623      0.045622
      8.61831     10.29569      5.04708        -0.030917     -0.033403     -0.091168
      8.61831      5.75991      5.04708        -0.030917      0.033403     -0.091168
      2.23894     13.87914      8.12408        -0.105794      0.060877      0.050417
      2.23894      2.17646      8.12408        -0.105794     -0.060877      0.050417
      0.80341     14.20645      8.72664        -0.010866      0.022792     -0.029044
      0.80341      1.84915      8.72664        -0.010866     -0.022792     -0.029044
      7.15800      9.94637      8.84777         0.082301      0.033622      0.021437
      7.15800      6.10923      8.84777         0.082301     -0.033622      0.021437
      5.59729      9.89218      8.89782        -0.010062      0.097108     -0.018578
      5.59729      6.16342      8.89782        -0.010062     -0.097108     -0.018578
      1.36590      9.92969      4.51075        -0.035357      0.024738     -0.043376
      1.36590      6.12591      4.51075        -0.035357     -0.024738     -0.043376
      1.53377     11.35536      5.11141         0.046261      0.083481      0.007244
      1.53377      4.70024      5.11141         0.046261     -0.083481      0.007244
      2.72279      8.02780      3.10060         0.001635      0.000000     -0.093875
      4.15223      8.02780      2.53054         0.028081      0.000000     -0.013090
      5.07262      8.02780     11.30834        -0.112617      0.000000      0.000896
      5.99918      8.02780     10.03680        -0.008496      0.000000      0.029512
      5.21372      0.00000      8.15229         0.110740      0.000000     -0.048856
     -0.47810      0.00000     11.53972        -0.080640      0.000000     -0.195575
      5.40318      0.00000      9.97375         0.250284      0.000000      0.061418
      0.73077      0.00000     10.56804         0.196940      0.000000     -0.225594
      2.04981      2.76668      3.44322        -0.143844      0.084002     -0.348304
      2.04981     13.28892      3.44322        -0.143844     -0.084002     -0.348304
      0.96495      1.99959      2.59212         0.012807     -0.084274      0.050553
      0.96495     14.05601      2.59212         0.012807      0.084274      0.050553
      5.51858     13.06677     10.71645         0.025510     -0.015153      0.036330
      5.51858      2.98883     10.71645         0.025510      0.015153      0.036330
      6.28863     14.35310     10.16245        -0.145381      0.033264     -0.229876
      6.28863      1.70250     10.16245        -0.145381     -0.033264     -0.229876
      0.04300     10.29903     10.58589         0.050539     -0.082971     -0.065760
      0.04300      5.75657     10.58589         0.050539      0.082971     -0.065760
      1.53417      9.81642     10.45328         0.003723      0.011539     -0.004771
      1.53417      6.23918     10.45328         0.003723     -0.011539     -0.004771
      8.34090      1.83406      2.95372         0.018824     -0.044434      0.018209
      8.34090     14.22154      2.95372         0.018824      0.044434      0.018209
      7.25315      2.72579      2.26729        -0.047382      0.068994     -0.046904
      7.25315     13.32981      2.26729        -0.047382     -0.068994     -0.046904
      6.19312      0.00000      5.80247        -0.199478      0.000000      0.610913
      4.36836      0.00000      6.84887        -0.035586      0.000000     -0.052648
 -----------------------------------------------------------------------------------
    total drift:                                0.015912      0.000000      0.008099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.2265209447 eV

  energy  without entropy=     -666.1582630308  energy(sigma->0) =     -666.19239199
 
 d Force = 0.7376288E-01[ 0.615E-01, 0.860E-01]  d Energy = 0.7408693E-01-0.324E-03
 d Force = 0.7414063E+02[ 0.743E+02, 0.739E+02]  d Ewald  = 0.7414108E+02-0.452E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.074087  1 .order   -0.073763   -0.085997   -0.061528
  (g-gl).g = 0.362E+00      g.g   = 0.450E+00  gl.gl    = 0.338E+00
 g(Force)  = 0.450E+00   g(Stress)= 0.000E+00 ortho     = 0.313E-01
 gamma     =   1.07166
 trial     =   0.17772
 opt step  =   0.62461  (harmonic =   0.62461) maximal distance =0.05567660
 next E    =  -666.303556   (d E  =  -0.15112)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1143274E+00  (-0.1108431E+02)
 number of electron     559.9999949 magnetization 
 augmentation part       34.5611941 magnetization 

  free energy =  -0.657797024389E+03  energy without entropy=  -0.657730950736E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.6812372E+00  (-0.9537042E+00)
 number of electron     559.9999943 magnetization 
 augmentation part       34.5164479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3918
  0.3918

  free energy =  -0.658478261639E+03  energy without entropy=  -0.658411672275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.9087938E-01  (-0.5051357E+00)
 number of electron     559.9999947 magnetization 
 augmentation part       34.8685494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3722
  0.4599  0.2845

  free energy =  -0.658387382262E+03  energy without entropy=  -0.658387377957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2756945E+00  (-0.2675714E+00)
 number of electron     559.9999951 magnetization 
 augmentation part       34.4260821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4675
  0.9947  0.2038  0.2038

  free energy =  -0.658111687712E+03  energy without entropy=  -0.658054042698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1124450E-01  (-0.3141653E+00)
 number of electron     559.9999947 magnetization 
 augmentation part       34.8063433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6777
  1.2985  1.0058  0.2460  0.1604

  free energy =  -0.658122932214E+03  energy without entropy=  -0.658108478220E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5336939E-01  (-0.2899478E+00)
 number of electron     559.9999943 magnetization 
 augmentation part       34.4196377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  1.5445  0.9649  0.2879  0.2879  0.1475

  free energy =  -0.658176301602E+03  energy without entropy=  -0.658120215860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1458029E+00  (-0.1381067E+00)
 number of electron     559.9999949 magnetization 
 augmentation part       34.4561184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6773
  1.8660  0.9493  0.5482  0.1512  0.2746  0.2746

  free energy =  -0.658030498698E+03  energy without entropy=  -0.657961056052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2467657E-01  (-0.2116106E-01)
 number of electron     559.9999949 magnetization 
 augmentation part       34.5837348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  2.0883  0.9677  0.5905  0.1511  0.3398  0.2780  0.2780

  free energy =  -0.658005822128E+03  energy without entropy=  -0.657944796327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.8186682E-03  (-0.6718236E-03)
 number of electron     559.9999949 magnetization 
 augmentation part       34.5837348 magnetization 

  free energy =  -0.658005003460E+03  energy without entropy=  -0.657943274485E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3854       2 -39.2601       3 -38.5622       4 -38.5622       5 -39.1616
       6 -37.6087       7 -37.3464       8 -37.3464       9 -42.0396      10 -42.0396
      11 -44.9686      12 -44.9686      13 -45.0645      14 -44.3932      15 -44.8809
      16 -44.8809      17 -99.9719      18 -99.9719      19-100.0967      20-100.0967
      21 -96.2129      22 -96.2129      23 -96.1922      24 -96.1922      25 -97.4751
      26 -98.4788      27 -97.0780      28 -97.0780      29 -98.5342      30 -96.2746
      31 -96.0750      32 -96.0750      33 -79.6869      34 -79.6869      35 -79.7139
      36 -79.7139      37 -79.6856      38 -79.6856      39 -79.9565      40 -79.9565
      41 -79.8177      42 -79.8177      43 -79.9113      44 -79.9113      45 -79.0878
      46 -79.0878      47 -79.4008      48 -79.4008      49 -79.6226      50 -78.4076
      51 -78.4076      52 -79.9678      53 -79.9678      54 -80.4865      55 -80.4865
      56 -78.7751      57 -78.7751      58 -77.6137      59 -75.8625      60 -75.8625
      61 -76.0716      62 -76.0716      63 -75.8729      64 -75.8729      65 -75.9189
      66 -75.9189      67 -75.8383      68 -75.8383      69 -76.1028      70 -76.1028
      71 -76.0303      72 -76.0303      73 -75.9960      74 -75.9960      75 -80.8119
      76 -79.7896      77 -82.0261      78 -78.4143      79 -78.4143      80 -81.0893
      81 -81.0893      82 -81.2268      83 -81.2268      84 -77.6117      85 -77.6117
      86 -79.4657      87 -42.3592      88 -43.2451      89 -41.2077      90 -41.2077
      91 -42.5685      92 -42.5685      93 -42.3052      94 -42.3052      95 -43.6303
      96 -43.6303      97 -43.8376      98 -43.8376      99 -43.9633     100 -43.9633
     101 -42.0602     102 -42.0602     103 -42.7327     104 -42.7327     105 -41.5443
     106 -41.4532     107 -44.6182     108 -44.0780     109 -43.8243     110 -45.7436
     111 -44.5364     112 -45.6086     113 -42.1795     114 -42.1795     115 -41.6529
     116 -41.6529     117 -45.0602     118 -45.0602     119 -44.0825     120 -44.0825
     121 -44.7624     122 -44.7624     123 -44.0830     124 -44.0830     125 -41.6055
     126 -41.6055     127 -40.1173     128 -40.1173     129 -41.7989     130 -42.7464
 
 
 
 E-fermi :  -2.1084     XC(G=0):  -4.2297     alpha+bet : -3.1975

 Fermi energy:        -2.1084131528

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9852      2.00000
      2     -31.8741      2.00000
      3     -31.2795      2.00000
      4     -31.2795      2.00000
      5     -30.3328      2.00000
      6     -30.1019      2.00000
      7     -30.0838      2.00000
      8     -30.0832      2.00000
      9     -28.5446      2.00000
     10     -28.5370      2.00000
     11     -28.3473      2.00000
     12     -28.3413      2.00000
     13     -26.5912      2.00000
     14     -25.7329      2.00000
     15     -25.6775      2.00000
     16     -25.6655      2.00000
     17     -25.6633      2.00000
     18     -25.4090      2.00000
     19     -25.1363      2.00000
     20     -25.1043      2.00000
     21     -24.7187      2.00000
     22     -24.7165      2.00000
     23     -24.6063      2.00000
     24     -24.6016      2.00000
     25     -24.5993      2.00000
     26     -24.5991      2.00000
     27     -24.5723      2.00000
     28     -24.5651      2.00000
     29     -24.3213      2.00000
     30     -24.2858      2.00000
     31     -24.2846      2.00000
     32     -24.2225      2.00000
     33     -24.2101      2.00000
     34     -24.1457      2.00000
     35     -24.1403      2.00000
     36     -24.1223      2.00000
     37     -24.0955      2.00000
     38     -24.0940      2.00000
     39     -24.0923      2.00000
     40     -24.0663      2.00000
     41     -23.7118      2.00000
     42     -23.4767      2.00000
     43     -23.4730      2.00000
     44     -23.0165      2.00000
     45     -23.0156      2.00000
     46     -22.9877      2.00000
     47     -22.9846      2.00000
     48     -22.3493      2.00000
     49     -22.2863      2.00000
     50     -22.2842      2.00000
     51     -20.7524      2.00000
     52     -20.7491      2.00000
     53     -20.5687      2.00000
     54     -20.5653      2.00000
     55     -20.4529      2.00000
     56     -20.4518      2.00000
     57     -20.3737      2.00000
     58     -20.3684      2.00000
     59     -20.3450      2.00000
     60     -20.3441      2.00000
     61     -20.1412      2.00000
     62     -20.1381      2.00000
     63     -18.6513      2.00000
     64     -18.0057      2.00000
     65     -17.1119      2.00000
     66     -16.7051      2.00000
     67     -16.6411      2.00000
     68     -15.9689      2.00000
     69     -15.9459      2.00000
     70     -15.8609      2.00000
     71     -15.5419      2.00000
     72     -15.3986      2.00000
     73     -15.3518      2.00000
     74     -15.2934      2.00000
     75     -15.2821      2.00000
     76     -15.2390      2.00000
     77     -14.8041      2.00000
     78     -14.8016      2.00000
     79     -14.7749      2.00000
     80     -14.7714      2.00000
     81     -14.7458      2.00000
     82     -14.7389      2.00000
     83     -14.4983      2.00000
     84     -14.3442      2.00000
     85     -14.2954      2.00000
     86     -14.2648      2.00000
     87     -14.0867      2.00000
     88     -13.9131      2.00000
     89     -13.8103      2.00000
     90     -13.7974      2.00000
     91     -13.7613      2.00000
     92     -13.6587      2.00000
     93     -13.6580      2.00000
     94     -13.6499      2.00000
     95     -13.6159      2.00000
     96     -13.6152      2.00000
     97     -13.5939      2.00000
     98     -13.5620      2.00000
     99     -13.5569      2.00000
    100     -13.5324      2.00000
    101     -13.4893      2.00000
    102     -13.3918      2.00000
    103     -13.3787      2.00000
    104     -13.2898      2.00000
    105     -13.0212      2.00000
    106     -12.9579      2.00000
    107     -12.4269      2.00000
    108     -12.2656      2.00000
    109     -12.2509      2.00000
    110     -12.1928      2.00000
    111     -12.1656      2.00000
    112     -12.0846      2.00000
    113     -12.0128      2.00000
    114     -11.8209      2.00000
    115     -11.8201      2.00000
    116     -11.7049      2.00000
    117     -11.6455      2.00000
    118     -11.6119      2.00000
    119     -11.6069      2.00000
    120     -11.3791      2.00000
    121     -11.2836      2.00000
    122     -11.2278      2.00000
    123     -11.1398      2.00000
    124     -11.1383      2.00000
    125     -11.0113      2.00000
    126     -10.9921      2.00000
    127     -10.9476      2.00000
    128     -10.9145      2.00000
    129     -10.9123      2.00000
    130     -10.9051      2.00000
    131     -10.8706      2.00000
    132     -10.8452      2.00000
    133     -10.6557      2.00000
    134     -10.6481      2.00000
    135     -10.5809      2.00000
    136     -10.5730      2.00000
    137     -10.2826      2.00000
    138     -10.2715      2.00000
    139     -10.1794      2.00000
    140     -10.0947      2.00000
    141     -10.0835      2.00000
    142     -10.0698      2.00000
    143     -10.0575      2.00000
    144      -9.6225      2.00000
    145      -9.6148      2.00000
    146      -9.5886      2.00000
    147      -9.5218      2.00000
    148      -9.5137      2.00000
    149      -9.0941      2.00000
    150      -9.0910      2.00000
    151      -8.8228      2.00000
    152      -8.7536      2.00000
    153      -8.7512      2.00000
    154      -8.6814      2.00000
    155      -8.6558      2.00000
    156      -8.5679      2.00000
    157      -8.5193      2.00000
    158      -8.4714      2.00000
    159      -8.4203      2.00000
    160      -8.4063      2.00000
    161      -8.3951      2.00000
    162      -8.2450      2.00000
    163      -8.2317      2.00000
    164      -8.2279      2.00000
    165      -8.1645      2.00000
    166      -8.1493      2.00000
    167      -8.1305      2.00000
    168      -8.0698      2.00000
    169      -8.0571      2.00000
    170      -8.0390      2.00000
    171      -7.9999      2.00000
    172      -7.9959      2.00000
    173      -7.9452      2.00000
    174      -7.9390      2.00000
    175      -7.8939      2.00000
    176      -7.8745      2.00000
    177      -7.8217      2.00000
    178      -7.8149      2.00000
    179      -7.7807      2.00000
    180      -7.6913      2.00000
    181      -7.6643      2.00000
    182      -7.6076      2.00000
    183      -7.6029      2.00000
    184      -7.5019      2.00000
    185      -7.5018      2.00000
    186      -7.4734      2.00000
    187      -7.4530      2.00000
    188      -7.4109      2.00000
    189      -7.4025      2.00000
    190      -7.3483      2.00000
    191      -7.3194      2.00000
    192      -7.3113      2.00000
    193      -7.3104      2.00000
    194      -7.2935      2.00000
    195      -7.2860      2.00000
    196      -7.2755      2.00000
    197      -7.2538      2.00000
    198      -7.1938      2.00000
    199      -7.1355      2.00000
    200      -6.7014      2.00000
    201      -6.5645      2.00000
    202      -6.5611      2.00000
    203      -6.5431      2.00000
    204      -6.5076      2.00000
    205      -6.4724      2.00000
    206      -6.4104      2.00000
    207      -6.3940      2.00000
    208      -6.3334      2.00000
    209      -6.2357      2.00000
    210      -6.2241      2.00000
    211      -6.1866      2.00000
    212      -6.1478      2.00000
    213      -6.0815      2.00000
    214      -6.0386      2.00000
    215      -6.0233      2.00000
    216      -6.0035      2.00000
    217      -5.9939      2.00000
    218      -5.9647      2.00000
    219      -5.9522      2.00000
    220      -5.9454      2.00000
    221      -5.8569      2.00000
    222      -5.7890      2.00000
    223      -5.7418      2.00000
    224      -5.6147      2.00000
    225      -5.5655      2.00000
    226      -5.3823      2.00000
    227      -5.3568      2.00000
    228      -5.3030      2.00000
    229      -5.2572      2.00000
    230      -5.2289      2.00000
    231      -5.1339      2.00000
    232      -5.0922      2.00000
    233      -5.0547      2.00000
    234      -4.9919      2.00000
    235      -4.9716      2.00000
    236      -4.8883      2.00000
    237      -4.7981      2.00000
    238      -4.7246      2.00000
    239      -4.7162      2.00000
    240      -4.6104      2.00000
    241      -4.5704      2.00000
    242      -4.5356      2.00000
    243      -4.4996      2.00000
    244      -4.4842      2.00000
    245      -4.4601      2.00000
    246      -4.4162      2.00000
    247      -4.3841      2.00000
    248      -4.3656      2.00000
    249      -4.3428      2.00000
    250      -4.2978      2.00000
    251      -4.2190      2.00000
    252      -4.1709      2.00000
    253      -4.1280      2.00000
    254      -4.1149      2.00000
    255      -4.0975      2.00000
    256      -4.0936      2.00000
    257      -4.0777      2.00000
    258      -4.0504      2.00000
    259      -4.0237      2.00000
    260      -3.9862      2.00000
    261      -3.9320      2.00000
    262      -3.8977      2.00000
    263      -3.8526      2.00000
    264      -3.8335      2.00000
    265      -3.7645      2.00000
    266      -3.7562      2.00000
    267      -3.7052      2.00000
    268      -3.6025      2.00000
    269      -2.5932      2.00000
    270      -2.5485      2.00000
    271      -2.3412      2.00000
    272      -2.3297      2.00000
    273      -2.3041      2.00000
    274      -2.3010      2.00000
    275      -2.2423      1.99985
    276      -2.2399      1.99980
    277      -2.1960      1.98678
    278      -2.1883      1.97609
    279      -2.1803      1.95790
    280      -2.1341      1.53292
    281      -2.1178      1.21046
    282      -1.3869      0.00000
    283      -0.6008      0.00000
    284      -0.2582      0.00000
    285       0.0134      0.00000
    286       0.2668      0.00000
    287       0.2689      0.00000
    288       0.4712      0.00000
    289       0.7258      0.00000
    290       1.0070      0.00000
    291       1.0461      0.00000
    292       1.0772      0.00000
    293       1.1623      0.00000
    294       1.4823      0.00000
    295       1.6253      0.00000
    296       1.6822      0.00000
    297       1.9107      0.00000
    298       1.9702      0.00000
    299       2.0202      0.00000
    300       2.0225      0.00000
    301       2.0767      0.00000
    302       2.1041      0.00000
    303       2.1785      0.00000
    304       2.2339      0.00000
    305       2.2822      0.00000
    306       2.3585      0.00000
    307       2.3824      0.00000
    308       2.4334      0.00000
    309       2.5104      0.00000
    310       2.5835      0.00000
    311       2.6009      0.00000
    312       2.6303      0.00000
    313       2.7372      0.00000
    314       2.7511      0.00000
    315       2.7748      0.00000
    316       2.8717      0.00000
    317       2.9562      0.00000
    318       2.9802      0.00000
    319       3.0285      0.00000
    320       3.0551      0.00000
    321       3.0682      0.00000
    322       3.0842      0.00000
    323       3.1471      0.00000
    324       3.1660      0.00000
    325       3.1980      0.00000
    326       3.3063      0.00000
    327       3.3071      0.00000
    328       3.3457      0.00000
    329       3.3618      0.00000
    330       3.3826      0.00000
    331       3.4692      0.00000
    332       3.4784      0.00000
    333       3.5348      0.00000
    334       3.5417      0.00000
    335       3.6552      0.00000
    336       3.6706      0.00000
    337       3.7055      0.00000
    338       3.7292      0.00000
    339       3.7580      0.00000
    340       3.7712      0.00000
    341       3.8039      0.00000
    342       3.8668      0.00000
    343       3.8804      0.00000
    344       3.8820      0.00000
    345       3.9615      0.00000
    346       3.9636      0.00000
    347       3.9843      0.00000
    348       4.0029      0.00000
    349       4.0558      0.00000
    350       4.0722      0.00000
    351       4.2100      0.00000
    352       4.2365      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9852      2.00000
      2     -31.8741      2.00000
      3     -31.2795      2.00000
      4     -31.2795      2.00000
      5     -30.3328      2.00000
      6     -30.1019      2.00000
      7     -30.0838      2.00000
      8     -30.0832      2.00000
      9     -28.5444      2.00000
     10     -28.5368      2.00000
     11     -28.3475      2.00000
     12     -28.3415      2.00000
     13     -26.5912      2.00000
     14     -25.7329      2.00000
     15     -25.6775      2.00000
     16     -25.6655      2.00000
     17     -25.6633      2.00000
     18     -25.4089      2.00000
     19     -25.1364      2.00000
     20     -25.1044      2.00000
     21     -24.7190      2.00000
     22     -24.7167      2.00000
     23     -24.6035      2.00000
     24     -24.6012      2.00000
     25     -24.5990      2.00000
     26     -24.5957      2.00000
     27     -24.5755      2.00000
     28     -24.5687      2.00000
     29     -24.3191      2.00000
     30     -24.2854      2.00000
     31     -24.2850      2.00000
     32     -24.2201      2.00000
     33     -24.2104      2.00000
     34     -24.1460      2.00000
     35     -24.1407      2.00000
     36     -24.1213      2.00000
     37     -24.0983      2.00000
     38     -24.0982      2.00000
     39     -24.0898      2.00000
     40     -24.0656      2.00000
     41     -23.7119      2.00000
     42     -23.4768      2.00000
     43     -23.4730      2.00000
     44     -23.0164      2.00000
     45     -23.0155      2.00000
     46     -22.9887      2.00000
     47     -22.9856      2.00000
     48     -22.3493      2.00000
     49     -22.2849      2.00000
     50     -22.2828      2.00000
     51     -20.7524      2.00000
     52     -20.7491      2.00000
     53     -20.5687      2.00000
     54     -20.5652      2.00000
     55     -20.4530      2.00000
     56     -20.4520      2.00000
     57     -20.3738      2.00000
     58     -20.3685      2.00000
     59     -20.3454      2.00000
     60     -20.3445      2.00000
     61     -20.1412      2.00000
     62     -20.1381      2.00000
     63     -18.6513      2.00000
     64     -18.0058      2.00000
     65     -17.1120      2.00000
     66     -16.7052      2.00000
     67     -16.6410      2.00000
     68     -15.9687      2.00000
     69     -15.9458      2.00000
     70     -15.8608      2.00000
     71     -15.5419      2.00000
     72     -15.3983      2.00000
     73     -15.3527      2.00000
     74     -15.2933      2.00000
     75     -15.2820      2.00000
     76     -15.2396      2.00000
     77     -14.8033      2.00000
     78     -14.8014      2.00000
     79     -14.7741      2.00000
     80     -14.7708      2.00000
     81     -14.7457      2.00000
     82     -14.7387      2.00000
     83     -14.4951      2.00000
     84     -14.3401      2.00000
     85     -14.3048      2.00000
     86     -14.2550      2.00000
     87     -14.0953      2.00000
     88     -13.9131      2.00000
     89     -13.8108      2.00000
     90     -13.7974      2.00000
     91     -13.7647      2.00000
     92     -13.6607      2.00000
     93     -13.6587      2.00000
     94     -13.6472      2.00000
     95     -13.6199      2.00000
     96     -13.6146      2.00000
     97     -13.5900      2.00000
     98     -13.5607      2.00000
     99     -13.5561      2.00000
    100     -13.5349      2.00000
    101     -13.4897      2.00000
    102     -13.3996      2.00000
    103     -13.3837      2.00000
    104     -13.2884      2.00000
    105     -13.0117      2.00000
    106     -12.9325      2.00000
    107     -12.4191      2.00000
    108     -12.2734      2.00000
    109     -12.2664      2.00000
    110     -12.2266      2.00000
    111     -12.1695      2.00000
    112     -12.0833      2.00000
    113     -12.0155      2.00000
    114     -11.7996      2.00000
    115     -11.7585      2.00000
    116     -11.7126      2.00000
    117     -11.6886      2.00000
    118     -11.6265      2.00000
    119     -11.6105      2.00000
    120     -11.3721      2.00000
    121     -11.2813      2.00000
    122     -11.2312      2.00000
    123     -11.1341      2.00000
    124     -11.1256      2.00000
    125     -10.9919      2.00000
    126     -10.9327      2.00000
    127     -10.9304      2.00000
    128     -10.9082      2.00000
    129     -10.9082      2.00000
    130     -10.8757      2.00000
    131     -10.8544      2.00000
    132     -10.8181      2.00000
    133     -10.7218      2.00000
    134     -10.7112      2.00000
    135     -10.6479      2.00000
    136     -10.6229      2.00000
    137     -10.2812      2.00000
    138     -10.2793      2.00000
    139     -10.1803      2.00000
    140     -10.0994      2.00000
    141     -10.0859      2.00000
    142     -10.0737      2.00000
    143     -10.0598      2.00000
    144      -9.6253      2.00000
    145      -9.5961      2.00000
    146      -9.5862      2.00000
    147      -9.5031      2.00000
    148      -9.4841      2.00000
    149      -9.0089      2.00000
    150      -9.0047      2.00000
    151      -8.8458      2.00000
    152      -8.8046      2.00000
    153      -8.7855      2.00000
    154      -8.7219      2.00000
    155      -8.6558      2.00000
    156      -8.5906      2.00000
    157      -8.5432      2.00000
    158      -8.4838      2.00000
    159      -8.4490      2.00000
    160      -8.4149      2.00000
    161      -8.4115      2.00000
    162      -8.2373      2.00000
    163      -8.2112      2.00000
    164      -8.1888      2.00000
    165      -8.1678      2.00000
    166      -8.1133      2.00000
    167      -8.0709      2.00000
    168      -8.0697      2.00000
    169      -8.0432      2.00000
    170      -8.0210      2.00000
    171      -8.0179      2.00000
    172      -8.0075      2.00000
    173      -7.9924      2.00000
    174      -7.9297      2.00000
    175      -7.8748      2.00000
    176      -7.8490      2.00000
    177      -7.8271      2.00000
    178      -7.8205      2.00000
    179      -7.7810      2.00000
    180      -7.6907      2.00000
    181      -7.6446      2.00000
    182      -7.6397      2.00000
    183      -7.5998      2.00000
    184      -7.4884      2.00000
    185      -7.4759      2.00000
    186      -7.4620      2.00000
    187      -7.4533      2.00000
    188      -7.4361      2.00000
    189      -7.4144      2.00000
    190      -7.3388      2.00000
    191      -7.3159      2.00000
    192      -7.3133      2.00000
    193      -7.3123      2.00000
    194      -7.3012      2.00000
    195      -7.2904      2.00000
    196      -7.2774      2.00000
    197      -7.2558      2.00000
    198      -7.1960      2.00000
    199      -7.1427      2.00000
    200      -6.6917      2.00000
    201      -6.5767      2.00000
    202      -6.5763      2.00000
    203      -6.5449      2.00000
    204      -6.5017      2.00000
    205      -6.4982      2.00000
    206      -6.4224      2.00000
    207      -6.3856      2.00000
    208      -6.3287      2.00000
    209      -6.2291      2.00000
    210      -6.2265      2.00000
    211      -6.1749      2.00000
    212      -6.1592      2.00000
    213      -6.0973      2.00000
    214      -6.0368      2.00000
    215      -6.0243      2.00000
    216      -5.9947      2.00000
    217      -5.9815      2.00000
    218      -5.9688      2.00000
    219      -5.9534      2.00000
    220      -5.9485      2.00000
    221      -5.8584      2.00000
    222      -5.7865      2.00000
    223      -5.7398      2.00000
    224      -5.6174      2.00000
    225      -5.5655      2.00000
    226      -5.3815      2.00000
    227      -5.3428      2.00000
    228      -5.2977      2.00000
    229      -5.2602      2.00000
    230      -5.2200      2.00000
    231      -5.1394      2.00000
    232      -5.0853      2.00000
    233      -5.0441      2.00000
    234      -4.9896      2.00000
    235      -4.9677      2.00000
    236      -4.9064      2.00000
    237      -4.8108      2.00000
    238      -4.7314      2.00000
    239      -4.7258      2.00000
    240      -4.6092      2.00000
    241      -4.5632      2.00000
    242      -4.5552      2.00000
    243      -4.5346      2.00000
    244      -4.4769      2.00000
    245      -4.4744      2.00000
    246      -4.4192      2.00000
    247      -4.4008      2.00000
    248      -4.3726      2.00000
    249      -4.3456      2.00000
    250      -4.2781      2.00000
    251      -4.1957      2.00000
    252      -4.1783      2.00000
    253      -4.1258      2.00000
    254      -4.1215      2.00000
    255      -4.0988      2.00000
    256      -4.0851      2.00000
    257      -4.0827      2.00000
    258      -4.0640      2.00000
    259      -4.0043      2.00000
    260      -3.9722      2.00000
    261      -3.9670      2.00000
    262      -3.9044      2.00000
    263      -3.8617      2.00000
    264      -3.8281      2.00000
    265      -3.7697      2.00000
    266      -3.7512      2.00000
    267      -3.7013      2.00000
    268      -3.6009      2.00000
    269      -2.5933      2.00000
    270      -2.5483      2.00000
    271      -2.3255      2.00000
    272      -2.3142      2.00000
    273      -2.3007      2.00000
    274      -2.2969      2.00000
    275      -2.2496      1.99993
    276      -2.2447      1.99988
    277      -2.1939      1.98440
    278      -2.1869      1.97352
    279      -2.1413      1.64813
    280      -2.1239      1.33792
    281      -2.0782      0.39241
    282      -1.0963      0.00000
    283      -0.8144      0.00000
    284      -0.4280      0.00000
    285      -0.3274      0.00000
    286      -0.0209      0.00000
    287       0.6000      0.00000
    288       0.7560      0.00000
    289       0.8629      0.00000
    290       0.9677      0.00000
    291       1.0719      0.00000
    292       1.1045      0.00000
    293       1.4727      0.00000
    294       1.5660      0.00000
    295       1.5688      0.00000
    296       1.6143      0.00000
    297       1.6167      0.00000
    298       1.7851      0.00000
    299       1.8454      0.00000
    300       2.0064      0.00000
    301       2.0798      0.00000
    302       2.1793      0.00000
    303       2.2332      0.00000
    304       2.3181      0.00000
    305       2.3553      0.00000
    306       2.4440      0.00000
    307       2.4766      0.00000
    308       2.4897      0.00000
    309       2.5757      0.00000
    310       2.6453      0.00000
    311       2.7032      0.00000
    312       2.7785      0.00000
    313       2.7843      0.00000
    314       2.7916      0.00000
    315       2.8415      0.00000
    316       2.8701      0.00000
    317       2.9190      0.00000
    318       2.9216      0.00000
    319       2.9666      0.00000
    320       3.0525      0.00000
    321       3.0851      0.00000
    322       3.1281      0.00000
    323       3.1892      0.00000
    324       3.2114      0.00000
    325       3.2205      0.00000
    326       3.2224      0.00000
    327       3.2825      0.00000
    328       3.3464      0.00000
    329       3.3552      0.00000
    330       3.4258      0.00000
    331       3.4493      0.00000
    332       3.4700      0.00000
    333       3.4766      0.00000
    334       3.5542      0.00000
    335       3.5664      0.00000
    336       3.5766      0.00000
    337       3.6193      0.00000
    338       3.6704      0.00000
    339       3.7366      0.00000
    340       3.7507      0.00000
    341       3.7852      0.00000
    342       3.8096      0.00000
    343       3.8325      0.00000
    344       3.8904      0.00000
    345       3.8992      0.00000
    346       4.0113      0.00000
    347       4.0141      0.00000
    348       4.0296      0.00000
    349       4.0544      0.00000
    350       4.0760      0.00000
    351       4.1204      0.00000
    352       4.1544      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.645  -0.305   0.000  -0.001   0.002   0.000  -0.001   0.002
 -0.305  -1.859   0.000  -0.002   0.004   0.000  -0.002   0.004
  0.000   0.000 -17.271  -0.000   0.000 -17.006  -0.000   0.000
 -0.001  -0.002  -0.000 -17.288  -0.002  -0.000 -17.023  -0.002
  0.002   0.004   0.000  -0.002 -17.293   0.000  -0.002 -17.028
  0.000   0.000 -17.006  -0.000   0.000 -16.738  -0.000   0.000
 -0.001  -0.002  -0.000 -17.023  -0.002  -0.000 -16.754  -0.002
  0.002   0.004   0.000  -0.002 -17.028   0.000  -0.002 -16.759
  0.000   0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.000  -0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000  -0.000   0.003  -0.001  -0.000   0.003  -0.001
 -0.009  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.032   0.066   0.000   0.032  -0.067   0.000   0.000   0.002   0.001   0.006
 -0.006   0.197   0.000   0.094  -0.207   0.000  -0.075   0.166   0.000   0.000  -0.011  -0.009  -0.022
  0.000   0.000   4.231   0.000   0.000  -2.083   0.000   0.000  -0.081   0.078   0.000   0.000   0.000
 -0.032   0.094   0.000   2.712  -0.289   0.000  -0.774   0.264   0.000   0.000  -0.009  -0.024  -0.048
  0.066  -0.207   0.000  -0.289   2.441   0.000   0.264  -0.554   0.000   0.000   0.027  -0.014   0.007
  0.000   0.000  -2.083   0.000   0.000   1.953   0.000   0.000   0.068  -0.067   0.000   0.000   0.000
  0.032  -0.075   0.000  -0.774   0.264   0.000   0.845  -0.239   0.000   0.000   0.011   0.016   0.042
 -0.067   0.166   0.000   0.264  -0.554   0.000  -0.239   0.675   0.000   0.000  -0.021   0.014  -0.012
  0.000   0.000  -0.081   0.000   0.000   0.068   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.078   0.000   0.000  -0.067   0.000   0.000  -0.003   0.009   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.009   0.027   0.000   0.011  -0.021   0.000   0.000   0.002  -0.001   0.002
  0.001  -0.009   0.000  -0.024  -0.014   0.000   0.016   0.014   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.022   0.000  -0.048   0.007   0.000   0.042  -0.012   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196140
  Edisp (eV):   -8.30115

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   90362.81436 88842.73210************    -0.00000     0.00000    82.80578
  Hartree 99434.14497 98639.61937-87284.59941     0.00000    -0.00000   144.16360
  E(xc)   -2500.49141 -2504.43826 -2504.26297     0.00000    -0.00000     0.80798
  Local  ************************180250.88026     0.00000     0.00000  -219.84223
  n-local  -661.88832  -677.07847  -674.59508    -0.00000    -0.00000    -8.48653
  augment   147.83685   161.03165   161.96892     0.00000     0.00000    -1.78336
  Kinetic 10083.72187 10311.89313 10277.57565    -0.00000     0.00000    -0.33208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.54124    -9.10423    -7.26545    -0.00000     0.00000     0.33187
  -------------------------------------------------------------------------------------
  Total      -3.73702     4.72069    -6.43468     0.00000     0.00000    -2.33498
  in kB      -1.62502     2.05276    -2.79807     0.00000     0.00000    -1.01535
  external pressure =       -0.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.385E-11 0.886E+03   -.156E+03 -.883E-14 -.888E+03   -.173E+01 0.000E+00 0.811E+00   -.100E+01 -.265E-11 0.693E+00
   -.147E+03 0.116E-11 -.487E+02   0.147E+03 0.320E-13 0.450E+02   0.590E+00 0.000E+00 0.351E+01   -.768E-01 -.609E-12 0.105E+00
   0.718E+02 -.661E+02 0.157E+03   -.715E+02 0.653E+02 -.159E+03   -.114E+00 0.482E+00 0.279E+01   -.986E-01 0.337E+00 -.581E+00
   0.718E+02 0.661E+02 0.157E+03   -.715E+02 -.653E+02 -.159E+03   -.114E+00 -.482E+00 0.279E+01   -.986E-01 -.337E+00 -.581E+00
   -.120E+03 -.102E-11 0.249E+02   0.121E+03 -.577E-14 -.268E+02   -.537E+00 0.000E+00 0.188E+01   0.543E-01 0.546E-12 -.165E+00
   0.150E+03 0.286E-11 0.999E+03   -.149E+03 0.221E-14 -.100E+04   -.265E+01 0.000E+00 0.146E+01   0.120E+01 0.205E-11 -.450E+00
   -.667E+02 -.946E+02 0.834E+03   0.660E+02 0.957E+02 -.837E+03   -.779E+00 -.152E-01 0.257E+01   0.160E+01 -.866E+00 0.193E+00
   -.667E+02 0.946E+02 0.834E+03   0.660E+02 -.957E+02 -.837E+03   -.779E+00 0.152E-01 0.257E+01   0.160E+01 0.866E+00 0.193E+00
   0.710E+00 -.103E+01 0.857E+02   -.119E+01 0.867E+00 -.877E+02   0.520E+00 0.192E-02 0.174E+01   -.234E-01 0.121E+00 0.200E+00
   0.710E+00 0.103E+01 0.857E+02   -.119E+01 -.867E+00 -.877E+02   0.520E+00 -.192E-02 0.174E+01   -.234E-01 -.121E+00 0.200E+00
   0.108E+02 0.120E+02 -.216E+03   -.111E+02 -.111E+02 0.216E+03   0.426E+00 -.799E+00 0.702E+00   0.134E-01 -.106E-01 0.172E-01
   0.108E+02 -.120E+02 -.216E+03   -.111E+02 0.111E+02 0.216E+03   0.426E+00 0.799E+00 0.702E+00   0.134E-01 0.106E-01 0.172E-01
   0.105E+02 0.412E-12 -.220E+03   -.101E+02 0.464E-14 0.219E+03   -.518E+00 0.000E+00 0.955E+00   0.197E-02 -.917E-13 -.137E-01
   0.265E+02 0.258E-12 -.281E+03   -.268E+02 0.803E-14 0.279E+03   0.458E+00 0.000E+00 0.208E+01   -.336E-01 0.853E-13 0.441E-01
   -.217E-01 -.157E+02 -.171E+03   0.732E+00 0.153E+02 0.172E+03   -.866E+00 0.297E+00 -.833E+00   -.126E-01 0.908E-02 -.874E-02
   -.217E-01 0.157E+02 -.171E+03   0.732E+00 -.153E+02 0.172E+03   -.866E+00 -.297E+00 -.833E+00   -.126E-01 -.908E-02 -.874E-02
   0.131E+02 0.259E+02 -.341E+03   -.101E+02 -.270E+02 0.334E+03   -.359E+01 0.832E+00 0.804E+01   0.889E-02 0.481E-01 -.398E-01
   0.131E+02 -.259E+02 -.341E+03   -.101E+02 0.270E+02 0.334E+03   -.359E+01 -.832E+00 0.804E+01   0.889E-02 -.481E-01 -.398E-01
   0.244E+02 -.650E+01 -.383E+03   -.223E+02 0.872E+01 0.380E+03   -.189E+01 -.237E+01 0.265E+01   -.303E-01 0.120E-01 0.611E-01
   0.244E+02 0.650E+01 -.383E+03   -.223E+02 -.872E+01 0.380E+03   -.189E+01 0.237E+01 0.265E+01   -.303E-01 -.120E-01 0.611E-01
   0.107E+02 -.438E+01 0.729E+03   -.106E+02 0.480E+01 -.734E+03   0.224E+00 -.203E+00 0.398E+01   -.176E+00 -.256E+00 0.901E+00
   0.107E+02 0.438E+01 0.729E+03   -.106E+02 -.480E+01 -.734E+03   0.224E+00 0.203E+00 0.398E+01   -.176E+00 0.256E+00 0.901E+00
   -.138E+02 0.363E+02 0.684E+03   0.128E+02 -.355E+02 -.685E+03   0.950E+00 -.705E+00 0.222E+01   0.196E+00 -.214E+00 -.889E+00
   -.138E+02 -.363E+02 0.684E+03   0.128E+02 0.355E+02 -.685E+03   0.950E+00 0.705E+00 0.222E+01   0.196E+00 0.214E+00 -.889E+00
   0.101E+03 0.315E-12 0.171E+02   -.101E+03 0.194E-13 -.177E+02   -.151E+00 0.000E+00 0.255E+00   0.787E-01 -.779E-12 0.254E+00
   -.350E+02 -.121E-12 -.736E+03   0.352E+02 -.193E-13 0.737E+03   -.628E+00 0.000E+00 -.197E+00   0.131E+00 0.712E-12 0.696E-01
   -.370E+02 -.941E+02 -.181E+03   0.372E+02 0.940E+02 0.180E+03   -.162E+00 0.190E+00 0.117E+01   0.765E-01 0.760E-01 -.122E+00
   -.370E+02 0.941E+02 -.181E+03   0.372E+02 -.940E+02 0.180E+03   -.162E+00 -.190E+00 0.117E+01   0.765E-01 -.760E-01 -.122E+00
   0.524E+02 0.490E-12 0.217E+03   -.509E+02 0.151E-13 -.220E+03   -.136E+01 0.000E+00 0.389E+01   -.135E+00 0.551E-12 -.334E+00
   0.193E+02 0.179E-11 0.651E+03   -.198E+02 -.355E-14 -.652E+03   0.463E+00 0.000E+00 0.830E+00   0.342E-01 0.159E-11 -.124E+00
   0.657E-01 -.661E+02 0.330E+03   -.330E+00 0.665E+02 -.331E+03   0.479E+00 0.312E-01 0.942E+00   -.256E+00 -.363E+00 -.818E-02
   0.657E-01 0.661E+02 0.330E+03   -.330E+00 -.665E+02 -.331E+03   0.479E+00 -.312E-01 0.942E+00   -.256E+00 0.363E+00 -.818E-02
   -.850E+01 -.192E+03 -.829E+03   0.842E+01 0.218E+03 0.863E+03   0.102E+00 -.256E+02 -.338E+02   -.653E-01 -.220E-01 0.282E-01
   -.850E+01 0.192E+03 -.829E+03   0.842E+01 -.218E+03 0.863E+03   0.102E+00 0.256E+02 -.338E+02   -.653E-01 0.220E-01 0.282E-01
   -.464E+02 0.274E+03 -.602E+03   0.482E+02 -.309E+03 0.620E+03   -.166E+01 0.348E+02 -.182E+02   0.294E-01 0.252E-01 0.335E-02
   -.464E+02 -.274E+03 -.602E+03   0.482E+02 0.309E+03 0.620E+03   -.166E+01 -.348E+02 -.182E+02   0.294E-01 -.252E-01 0.335E-02
   0.249E+03 0.181E+01 -.264E+03   -.288E+03 0.398E+01 0.251E+03   0.389E+02 -.587E+01 0.130E+02   -.652E-01 0.529E-01 -.744E-01
   0.249E+03 -.181E+01 -.264E+03   -.288E+03 -.398E+01 0.251E+03   0.389E+02 0.587E+01 0.130E+02   -.652E-01 -.529E-01 -.744E-01
   -.542E+02 -.166E+03 -.626E+03   0.658E+02 0.189E+03 0.644E+03   -.115E+02 -.232E+02 -.181E+02   -.536E-02 0.240E-01 -.340E-01
   -.542E+02 0.166E+03 -.626E+03   0.658E+02 -.189E+03 0.644E+03   -.115E+02 0.232E+02 -.181E+02   -.536E-02 -.240E-01 -.340E-01
   -.557E+02 0.193E+03 -.544E+03   0.681E+02 -.227E+03 0.551E+03   -.124E+02 0.351E+02 -.689E+01   -.901E-01 -.591E-01 0.103E+00
   -.557E+02 -.193E+03 -.544E+03   0.681E+02 0.227E+03 0.551E+03   -.124E+02 -.351E+02 -.689E+01   -.901E-01 0.591E-01 0.103E+00
   0.266E+03 0.987E+01 -.268E+03   -.307E+03 -.137E+02 0.250E+03   0.405E+02 0.398E+01 0.182E+02   0.314E-01 0.228E-02 0.805E-01
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 -----------------------------------------------------------------------------------------------
   0.273E+02 0.716E-10 -.274E+03   0.185E-12 -.415E-12 -.266E-12   -.285E+02 0.000E+00 0.272E+03   0.117E+01 -.168E-13 0.197E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26764      8.02780      1.08508        -0.047619      0.000000      0.138317
      4.94976      8.02780      5.57138        -0.108060      0.000000      0.038481
      5.35050     12.96601      4.20177         0.063096      0.023002     -0.044785
      5.35050      3.08959      4.20177         0.063096     -0.023002     -0.044785
      0.58621      0.00000      5.27458         0.124113      0.000000     -0.084965
      3.01599      0.00000      0.60164        -0.169793      0.000000      0.042742
      2.67130      5.37082      1.52822        -0.020415      0.104419     -0.017470
      2.67130     10.68478      1.52822        -0.020415     -0.104419     -0.017470
      9.23092     11.81822      3.03298         0.031974      0.000483     -0.052714
      9.23092      4.23738      3.03298         0.031974     -0.000483     -0.052714
      1.07106     11.78900      8.65768         0.094230      0.039392     -0.159347
      1.07106      4.26660      8.65768         0.094230     -0.039392     -0.159347
      7.99134      0.00000      8.99590        -0.220747      0.000000      0.136500
      3.14950      8.02780      9.23484         0.039444      0.000000      0.013457
      5.76961     12.32265      8.25018        -0.131040     -0.055259     -0.077273
      5.76961      3.73295      8.25018        -0.131040      0.055259     -0.077273
      8.42681     13.36202      7.21493        -0.546844     -0.115023      0.305750
      8.42681      2.69358      7.21493        -0.546844      0.115023      0.305750
      3.61617     10.80463      7.59926         0.204672     -0.213654      0.006651
      3.61617      5.25097      7.59926         0.204672      0.213654      0.006651
      9.15201      5.34422      0.57169         0.156727     -0.035913     -0.163477
      9.15201     10.71138      0.57169         0.156727      0.035913     -0.163477
      4.79695      2.92345      0.78486         0.204831     -0.068463     -0.119816
      4.79695     13.13215      0.78486         0.204831      0.068463     -0.119816
      1.76367      8.02780      5.25893        -0.037743      0.000000      0.006424
      8.15003      8.02780      9.28945        -0.180044      0.000000      0.165495
      2.96316     14.09241      6.39385         0.049349      0.056673      0.043556
      2.96316      1.96319      6.39385         0.049349     -0.056673      0.043556
      6.69163      0.00000      4.61391         0.098758      0.000000     -0.097843
      0.22526      0.00000      2.29768        -0.047433      0.000000     -0.096197
      5.59829      6.11493      3.41158        -0.042684      0.016142     -0.050164
      5.59829      9.94067      3.41158        -0.042684     -0.016142     -0.050164
      3.86677     11.77037      8.74188        -0.042382     -0.107276      0.079555
      3.86677      4.28523      8.74188        -0.042382      0.107276      0.079555
      8.82936     12.13458      7.99660         0.144853     -0.108481      0.185842
      8.82936      3.92102      7.99660         0.144853      0.108481      0.185842
      6.93110     13.33252      7.07728         0.397165     -0.017346     -0.025828
      6.93110      2.72308      7.07728         0.397165      0.017346     -0.025828
      8.75137     14.55033      8.13690         0.025064     -0.224033     -0.139681
      8.75137      1.50527      8.13690         0.025064      0.224033     -0.139681
      3.97044      9.41212      8.07958        -0.020831      0.453054     -0.076227
      3.97044      6.64348      8.07958        -0.020831     -0.453054     -0.076227
      2.16840     10.85242      7.28005        -0.246968      0.089701      0.039333
      2.16840      5.20318      7.28005        -0.246968     -0.089701      0.039333
      9.12905     13.49496      5.98073         0.187151      0.143893     -0.348042
      9.12905      2.56064      5.98073         0.187151     -0.143893     -0.348042
      4.51757     11.14718      6.49880         0.071460      0.061878      0.143586
      4.51757      4.90842      6.49880         0.071460     -0.061878      0.143586
      1.41802      8.02780      8.21667         0.343511      0.000000     -0.317373
      8.05024     10.97202      4.64915         0.106650      0.058634     -0.044324
      8.05024      5.08358      4.64915         0.106650     -0.058634     -0.044324
      1.62247     13.71040      8.94613         0.081245     -0.064500     -0.062864
      1.62247      2.34520      8.94613         0.081245      0.064500     -0.062864
      6.35731     10.52264      8.94800         0.122124     -0.052118      0.017546
      6.35731      5.53296      8.94800         0.122124      0.052118      0.017546
      1.23583     10.90151      4.30145         0.048503     -0.269706     -0.033240
      1.23583      5.15409      4.30145         0.048503      0.269706     -0.033240
      3.21309      8.02780      2.25523        -0.545994      0.000000      0.242333
      4.65345      4.30773      0.27413         0.158610     -0.019658     -0.091962
      4.65345     11.74787      0.27413         0.158610      0.019658     -0.091962
      9.18898      3.89155      0.95301        -0.011356     -0.314270      0.057272
      9.18898     12.16405      0.95301        -0.011356      0.314270      0.057272
      0.73266      5.67788     -0.23146        -0.169246      0.130099      0.092956
      0.73266     10.37772     -0.23146        -0.169246     -0.130099      0.092956
      7.89891      5.72994     -0.07572         0.212424      0.042118      0.179651
      7.89891     10.32566     -0.07572         0.212424     -0.042118      0.179651
      4.41839      1.95152     -0.26596         0.077428      0.068781     -0.138171
      4.41839     14.10408     -0.26596         0.077428     -0.068781     -0.138171
      6.21037      2.67126      1.20444        -0.075953      0.020987     -0.081771
      6.21037     13.38434      1.20444        -0.075953     -0.020987     -0.081771
      9.26505      6.00430      1.97496        -0.042474      0.210419      0.064235
      9.26505     10.05130      1.97496        -0.042474     -0.210419      0.064235
      3.90109      2.72704      1.98686        -0.364628     -0.053490      0.509104
      3.90109     13.32856      1.98686        -0.364628      0.053490      0.509104
      5.05084      8.02780     10.34978        -0.012935      0.000000     -0.010608
      6.35824      0.00000     10.01028        -0.290642      0.000000      0.215737
     -0.25266      0.00000     10.60413         0.379547      0.000000      0.407298
      1.11341      2.75972      3.20267         0.397824     -0.077611      0.166807
      1.11341     13.29588      3.20267         0.397824      0.077611      0.166807
      6.04608     13.39916      9.96423        -0.039545     -0.117690      0.190274
      6.04608      2.65644      9.96423        -0.039545      0.117690      0.190274
      0.93320     10.60922     10.30643        -0.336265     -0.027571     -0.007378
      0.93320      5.44638     10.30643        -0.336265      0.027571     -0.007378
      7.88133      2.67038      3.08856        -0.198412      0.218244     -0.077968
      7.88133     13.38522      3.08856        -0.198412     -0.218244     -0.077968
      5.30594      0.00000      7.20949         0.061104      0.000000      0.234532
      1.47560      8.02780      7.19577        -0.046474      0.000000      0.294414
      0.47726      8.02780      8.48846        -0.297962      0.000000      0.096176
      7.26163     10.49588      4.22311        -0.042063      0.001555      0.009269
      7.26163      5.55972      4.22311        -0.042063     -0.001555      0.009269
      8.62649     10.28234      5.02145        -0.017533     -0.036202     -0.096586
      8.62649      5.77326      5.02145        -0.017533      0.036202     -0.096586
      2.23887     13.89381      8.12026        -0.110538      0.031717      0.062862
      2.23887      2.16179      8.12026        -0.110538     -0.031717      0.062862
      0.80153     14.21862      8.72219        -0.007476     -0.008035     -0.016191
      0.80153      1.83698      8.72219        -0.007476      0.008035     -0.016191
      7.16234      9.95574      8.86500         0.000700      0.068970      0.012003
      7.16234      6.09986      8.86500         0.000700     -0.068970      0.012003
      5.59718      9.89175      8.89746         0.045921      0.103221     -0.022239
      5.59718      6.16385      8.89746         0.045921     -0.103221     -0.022239
      1.36389      9.93391      4.50289        -0.058055      0.199138     -0.089693
      1.36389      6.12169      4.50289        -0.058055     -0.199138     -0.089693
      1.53123     11.35809      5.10699         0.073529      0.137938      0.066497
      1.53123      4.69751      5.10699         0.073529     -0.137938      0.066497
      2.71331      8.02780      3.10462         0.128738      0.000000     -0.291125
      4.14584      8.02780      2.53639         0.257487      0.000000      0.067591
      5.06328      8.02780     11.32345        -0.080373      0.000000      0.019642
      6.00355      8.02780     10.05950         0.028663      0.000000      0.026102
      5.20731      0.00000      8.17465         0.160165      0.000000     -0.122181
     -0.48648      0.00000     11.55376        -0.068885      0.000000     -0.291434
      5.37993      0.00000      9.98063         0.577549      0.000000      0.088486
      0.73168      0.00000     10.57798        -0.505396      0.000000     -0.207908
      2.07601      2.77158      3.40378        -0.415930      0.101144     -0.395295
      2.07601     13.28402      3.40378        -0.415930     -0.101144     -0.395295
      0.96900      1.98689      2.59799        -0.004510     -0.041148      0.106410
      0.96900     14.06871      2.59799        -0.004510      0.041148      0.106410
      5.53607     13.08448     10.73064         0.049729     -0.023770     -0.031790
      5.53607      2.97112     10.73064         0.049729      0.023770     -0.031790
      6.29556     14.35755     10.14105        -0.172248      0.046068     -0.212285
      6.29556      1.69805     10.14105        -0.172248     -0.046068     -0.212285
      0.03833     10.28854     10.57013         0.272987     -0.019584     -0.132752
      0.03833      5.76706     10.57013         0.272987      0.019584     -0.132752
      1.53698      9.81341     10.44330        -0.051503      0.075849     -0.004625
      1.53698      6.24219     10.44330        -0.051503     -0.075849     -0.004625
      8.34594      1.82402      2.96195         0.153503     -0.303929     -0.029905
      8.34594     14.23158      2.96195         0.153503      0.303929     -0.029905
      7.26472      2.71380      2.25801         0.039798      0.043185      0.136573
      7.26472     13.34180      2.25801         0.039798     -0.043185      0.136573
      6.20357      0.00000      5.83650        -0.003892      0.000000      0.123793
      4.38656      0.00000      6.85773        -0.140381      0.000000     -0.101624
 -----------------------------------------------------------------------------------
    total drift:                                0.017088      0.000000      0.007980


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.3061527988 eV

  energy  without entropy=     -666.2444238242  energy(sigma->0) =     -666.27528831
 
 d Force = 0.7975140E-01[ 0.479E-02, 0.155E+00]  d Energy = 0.7963185E-01 0.120E-03
 d Force = 0.1882088E+03[ 0.189E+03, 0.187E+03]  d Ewald  = 0.1882187E+03-0.984E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3229324E-01  (-0.2945568E+01)
 number of electron     559.9999977 magnetization 
 augmentation part       34.5606264 magnetization 

  free energy =  -0.658038115368E+03  energy without entropy=  -0.657974474986E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5199675E+00  (-0.7493817E+00)
 number of electron     559.9999972 magnetization 
 augmentation part       34.4524233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2389
  0.2389

  free energy =  -0.658558082826E+03  energy without entropy=  -0.658498636488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1526331E+00  (-0.3809549E+00)
 number of electron     559.9999976 magnetization 
 augmentation part       34.8475987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2183
  0.2523  0.1843

  free energy =  -0.658405449717E+03  energy without entropy=  -0.658405392489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3096699E+00  (-0.2297777E-01)
 number of electron     559.9999975 magnetization 
 augmentation part       34.6435344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3995
  0.5163  0.5163  0.1660

  free energy =  -0.658095779811E+03  energy without entropy=  -0.658043145332E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4295447E-01  (-0.9170993E-01)
 number of electron     559.9999977 magnetization 
 augmentation part       34.4333461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4376
  1.0206  0.2837  0.2837  0.1623

  free energy =  -0.658138734285E+03  energy without entropy=  -0.658076186807E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.5311087E-01  (-0.8549936E-01)
 number of electron     559.9999975 magnetization 
 augmentation part       34.6236736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5982
  1.4360  0.8662  0.2638  0.2638  0.1613

  free energy =  -0.658085623415E+03  energy without entropy=  -0.658029988387E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.2173206E-02  (-0.9737756E-02)
 number of electron     559.9999976 magnetization 
 augmentation part       34.5418911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  1.7789  0.7156  0.7156  0.2654  0.2654  0.1611

  free energy =  -0.658083450209E+03  energy without entropy=  -0.658014007550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.2972939E-02  (-0.3896287E-02)
 number of electron     559.9999975 magnetization 
 augmentation part       34.5927500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  2.3131  0.8526  0.8526  0.1611  0.2655  0.2655  0.4583

  free energy =  -0.658080477270E+03  energy without entropy=  -0.658018208781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1206149E-02  (-0.2295753E-02)
 number of electron     559.9999976 magnetization 
 augmentation part       34.5538268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8096
  2.4692  1.1124  1.1124  0.6745  0.2667  0.2667  0.1611  0.4139

  free energy =  -0.658081683419E+03  energy without entropy=  -0.658013162577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1754478E-02  (-0.5779121E-03)
 number of electron     559.9999976 magnetization 
 augmentation part       34.5698619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8555
  2.5683  1.2798  1.2798  0.7277  0.7277  0.2667  0.2667  0.1611  0.4217

  free energy =  -0.658079928941E+03  energy without entropy=  -0.658013790231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.7224995E-04  (-0.3297369E-04)
 number of electron     559.9999976 magnetization 
 augmentation part       34.5698619 magnetization 

  free energy =  -0.658079856691E+03  energy without entropy=  -0.658015841906E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3633       2 -39.2458       3 -38.5612       4 -38.5612       5 -39.1502
       6 -37.6292       7 -37.3516       8 -37.3516       9 -42.0127      10 -42.0127
      11 -44.9522      12 -44.9522      13 -45.0599      14 -44.4378      15 -44.8671
      16 -44.8671      17 -99.9468      18 -99.9468      19-100.0964      20-100.0964
      21 -96.2034      22 -96.2034      23 -96.2430      24 -96.2430      25 -97.4305
      26 -98.4770      27 -97.0562      28 -97.0562      29 -98.5186      30 -96.2957
      31 -96.0625      32 -96.0625      33 -79.6732      34 -79.6732      35 -79.6887
      36 -79.6887      37 -79.7033      38 -79.7033      39 -79.9228      40 -79.9228
      41 -79.8454      42 -79.8454      43 -79.8808      44 -79.8808      45 -79.0235
      46 -79.0235      47 -79.4177      48 -79.4177      49 -79.6428      50 -78.3635
      51 -78.3635      52 -79.9506      53 -79.9506      54 -80.4681      55 -80.4681
      56 -78.7431      57 -78.7431      58 -77.6016      59 -75.9138      60 -75.9138
      61 -76.0846      62 -76.0846      63 -75.8663      64 -75.8663      65 -75.9081
      66 -75.9081      67 -75.8787      68 -75.8787      69 -76.1440      70 -76.1440
      71 -75.9572      72 -75.9572      73 -76.0395      74 -76.0395      75 -80.8101
      76 -79.7731      77 -81.9997      78 -78.4120      79 -78.4120      80 -81.0475
      81 -81.0475      82 -81.2367      83 -81.2367      84 -77.6149      85 -77.6149
      86 -79.4790      87 -42.3839      88 -43.2214      89 -41.1826      90 -41.1826
      91 -42.5276      92 -42.5276      93 -42.2979      94 -42.2979      95 -43.5994
      96 -43.5994      97 -43.8332      98 -43.8332      99 -43.9488     100 -43.9488
     101 -42.0535     102 -42.0535     103 -42.6721     104 -42.6721     105 -41.5906
     106 -41.3899     107 -44.6138     108 -44.0584     109 -43.8655     110 -45.7740
     111 -44.5776     112 -45.5935     113 -42.2055     114 -42.2055     115 -41.6384
     116 -41.6384     117 -45.0396     118 -45.0396     119 -44.0353     120 -44.0353
     121 -44.7949     122 -44.7949     123 -44.1038     124 -44.1038     125 -41.5787
     126 -41.5787     127 -40.1229     128 -40.1229     129 -41.7139     130 -42.7197
 
 
 
 E-fermi :  -2.1380     XC(G=0):  -4.2147     alpha+bet : -3.1975

 Fermi energy:        -2.1379863693

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9710      2.00000
      2     -31.8621      2.00000
      3     -31.2784      2.00000
      4     -31.2784      2.00000
      5     -30.3530      2.00000
      6     -30.0890      2.00000
      7     -30.0883      2.00000
      8     -30.0799      2.00000
      9     -28.5430      2.00000
     10     -28.5352      2.00000
     11     -28.3117      2.00000
     12     -28.3058      2.00000
     13     -26.5838      2.00000
     14     -25.6978      2.00000
     15     -25.6846      2.00000
     16     -25.6823      2.00000
     17     -25.6399      2.00000
     18     -25.3996      2.00000
     19     -25.1170      2.00000
     20     -25.0873      2.00000
     21     -24.7136      2.00000
     22     -24.7113      2.00000
     23     -24.6022      2.00000
     24     -24.6000      2.00000
     25     -24.5863      2.00000
     26     -24.5795      2.00000
     27     -24.5497      2.00000
     28     -24.5427      2.00000
     29     -24.3484      2.00000
     30     -24.2628      2.00000
     31     -24.2591      2.00000
     32     -24.2356      2.00000
     33     -24.2145      2.00000
     34     -24.1241      2.00000
     35     -24.1201      2.00000
     36     -24.1128      2.00000
     37     -24.0992      2.00000
     38     -24.0892      2.00000
     39     -24.0704      2.00000
     40     -24.0296      2.00000
     41     -23.7206      2.00000
     42     -23.4446      2.00000
     43     -23.4409      2.00000
     44     -23.0080      2.00000
     45     -23.0049      2.00000
     46     -22.9662      2.00000
     47     -22.9653      2.00000
     48     -22.3405      2.00000
     49     -22.2754      2.00000
     50     -22.2732      2.00000
     51     -20.7661      2.00000
     52     -20.7623      2.00000
     53     -20.5895      2.00000
     54     -20.5863      2.00000
     55     -20.4668      2.00000
     56     -20.4659      2.00000
     57     -20.3808      2.00000
     58     -20.3798      2.00000
     59     -20.3773      2.00000
     60     -20.3738      2.00000
     61     -20.0647      2.00000
     62     -20.0613      2.00000
     63     -18.5947      2.00000
     64     -17.9993      2.00000
     65     -17.0654      2.00000
     66     -16.6832      2.00000
     67     -16.6184      2.00000
     68     -15.9865      2.00000
     69     -15.9339      2.00000
     70     -15.8492      2.00000
     71     -15.5265      2.00000
     72     -15.3863      2.00000
     73     -15.3364      2.00000
     74     -15.2785      2.00000
     75     -15.2674      2.00000
     76     -15.2330      2.00000
     77     -14.8020      2.00000
     78     -14.7994      2.00000
     79     -14.7741      2.00000
     80     -14.7710      2.00000
     81     -14.7431      2.00000
     82     -14.7359      2.00000
     83     -14.4907      2.00000
     84     -14.3504      2.00000
     85     -14.2983      2.00000
     86     -14.2491      2.00000
     87     -14.0770      2.00000
     88     -13.9336      2.00000
     89     -13.8292      2.00000
     90     -13.8188      2.00000
     91     -13.7277      2.00000
     92     -13.6655      2.00000
     93     -13.6637      2.00000
     94     -13.6284      2.00000
     95     -13.6203      2.00000
     96     -13.5998      2.00000
     97     -13.5934      2.00000
     98     -13.5651      2.00000
     99     -13.5610      2.00000
    100     -13.5130      2.00000
    101     -13.4548      2.00000
    102     -13.4109      2.00000
    103     -13.3982      2.00000
    104     -13.2905      2.00000
    105     -13.0214      2.00000
    106     -12.9612      2.00000
    107     -12.4024      2.00000
    108     -12.2411      2.00000
    109     -12.2375      2.00000
    110     -12.1966      2.00000
    111     -12.1637      2.00000
    112     -12.0790      2.00000
    113     -11.9891      2.00000
    114     -11.8055      2.00000
    115     -11.8049      2.00000
    116     -11.6962      2.00000
    117     -11.6247      2.00000
    118     -11.5973      2.00000
    119     -11.5877      2.00000
    120     -11.3555      2.00000
    121     -11.2669      2.00000
    122     -11.2017      2.00000
    123     -11.1410      2.00000
    124     -11.1366      2.00000
    125     -11.0152      2.00000
    126     -10.9649      2.00000
    127     -10.9500      2.00000
    128     -10.8926      2.00000
    129     -10.8808      2.00000
    130     -10.8657      2.00000
    131     -10.8634      2.00000
    132     -10.8490      2.00000
    133     -10.6308      2.00000
    134     -10.6256      2.00000
    135     -10.5821      2.00000
    136     -10.5762      2.00000
    137     -10.2638      2.00000
    138     -10.2505      2.00000
    139     -10.1467      2.00000
    140     -10.0915      2.00000
    141     -10.0695      2.00000
    142     -10.0538      2.00000
    143     -10.0416      2.00000
    144      -9.6444      2.00000
    145      -9.6075      2.00000
    146      -9.5760      2.00000
    147      -9.5479      2.00000
    148      -9.5396      2.00000
    149      -9.0827      2.00000
    150      -9.0788      2.00000
    151      -8.7914      2.00000
    152      -8.7328      2.00000
    153      -8.7238      2.00000
    154      -8.6638      2.00000
    155      -8.6415      2.00000
    156      -8.5587      2.00000
    157      -8.5135      2.00000
    158      -8.4633      2.00000
    159      -8.4111      2.00000
    160      -8.4014      2.00000
    161      -8.3896      2.00000
    162      -8.2316      2.00000
    163      -8.2224      2.00000
    164      -8.2208      2.00000
    165      -8.1576      2.00000
    166      -8.1399      2.00000
    167      -8.1061      2.00000
    168      -8.0584      2.00000
    169      -8.0471      2.00000
    170      -8.0282      2.00000
    171      -7.9896      2.00000
    172      -7.9785      2.00000
    173      -7.9374      2.00000
    174      -7.9129      2.00000
    175      -7.8764      2.00000
    176      -7.8607      2.00000
    177      -7.8012      2.00000
    178      -7.7935      2.00000
    179      -7.7533      2.00000
    180      -7.6685      2.00000
    181      -7.6652      2.00000
    182      -7.6211      2.00000
    183      -7.5972      2.00000
    184      -7.4950      2.00000
    185      -7.4834      2.00000
    186      -7.4601      2.00000
    187      -7.4315      2.00000
    188      -7.4142      2.00000
    189      -7.4008      2.00000
    190      -7.3447      2.00000
    191      -7.3422      2.00000
    192      -7.3253      2.00000
    193      -7.2905      2.00000
    194      -7.2800      2.00000
    195      -7.2725      2.00000
    196      -7.2664      2.00000
    197      -7.2326      2.00000
    198      -7.1722      2.00000
    199      -7.1175      2.00000
    200      -6.6837      2.00000
    201      -6.5650      2.00000
    202      -6.5605      2.00000
    203      -6.5473      2.00000
    204      -6.5022      2.00000
    205      -6.4625      2.00000
    206      -6.4025      2.00000
    207      -6.3885      2.00000
    208      -6.3296      2.00000
    209      -6.2360      2.00000
    210      -6.2259      2.00000
    211      -6.1869      2.00000
    212      -6.1439      2.00000
    213      -6.0865      2.00000
    214      -6.0070      2.00000
    215      -5.9979      2.00000
    216      -5.9933      2.00000
    217      -5.9683      2.00000
    218      -5.9533      2.00000
    219      -5.9097      2.00000
    220      -5.9093      2.00000
    221      -5.8231      2.00000
    222      -5.7644      2.00000
    223      -5.7184      2.00000
    224      -5.6051      2.00000
    225      -5.5549      2.00000
    226      -5.3683      2.00000
    227      -5.3417      2.00000
    228      -5.2741      2.00000
    229      -5.2207      2.00000
    230      -5.1974      2.00000
    231      -5.0927      2.00000
    232      -5.0665      2.00000
    233      -5.0228      2.00000
    234      -4.9701      2.00000
    235      -4.9524      2.00000
    236      -4.8938      2.00000
    237      -4.8060      2.00000
    238      -4.7151      2.00000
    239      -4.6972      2.00000
    240      -4.5914      2.00000
    241      -4.5814      2.00000
    242      -4.5558      2.00000
    243      -4.5204      2.00000
    244      -4.5014      2.00000
    245      -4.4397      2.00000
    246      -4.3991      2.00000
    247      -4.3831      2.00000
    248      -4.3636      2.00000
    249      -4.3488      2.00000
    250      -4.3072      2.00000
    251      -4.2339      2.00000
    252      -4.1859      2.00000
    253      -4.1380      2.00000
    254      -4.1325      2.00000
    255      -4.1142      2.00000
    256      -4.1070      2.00000
    257      -4.0933      2.00000
    258      -4.0612      2.00000
    259      -4.0299      2.00000
    260      -4.0011      2.00000
    261      -3.9249      2.00000
    262      -3.8878      2.00000
    263      -3.8492      2.00000
    264      -3.8409      2.00000
    265      -3.7490      2.00000
    266      -3.7467      2.00000
    267      -3.6950      2.00000
    268      -3.5949      2.00000
    269      -2.5823      2.00000
    270      -2.5350      2.00000
    271      -2.3578      2.00000
    272      -2.3499      2.00000
    273      -2.3093      2.00000
    274      -2.3063      2.00000
    275      -2.2673      1.99974
    276      -2.2661      1.99971
    277      -2.2195      1.97890
    278      -2.2080      1.95225
    279      -2.2059      1.94529
    280      -2.1637      1.53217
    281      -2.1489      1.24240
    282      -1.3559      0.00000
    283      -0.5902      0.00000
    284      -0.2242      0.00000
    285       0.0352      0.00000
    286       0.2852      0.00000
    287       0.2857      0.00000
    288       0.4884      0.00000
    289       0.7514      0.00000
    290       1.0386      0.00000
    291       1.0645      0.00000
    292       1.1011      0.00000
    293       1.1764      0.00000
    294       1.4970      0.00000
    295       1.6466      0.00000
    296       1.7045      0.00000
    297       1.9358      0.00000
    298       1.9958      0.00000
    299       2.0341      0.00000
    300       2.0425      0.00000
    301       2.0937      0.00000
    302       2.1281      0.00000
    303       2.2008      0.00000
    304       2.2636      0.00000
    305       2.3007      0.00000
    306       2.3737      0.00000
    307       2.3949      0.00000
    308       2.4545      0.00000
    309       2.5288      0.00000
    310       2.6012      0.00000
    311       2.6083      0.00000
    312       2.6529      0.00000
    313       2.7473      0.00000
    314       2.7604      0.00000
    315       2.7932      0.00000
    316       2.8814      0.00000
    317       2.9679      0.00000
    318       2.9921      0.00000
    319       3.0265      0.00000
    320       3.0697      0.00000
    321       3.0885      0.00000
    322       3.0906      0.00000
    323       3.1703      0.00000
    324       3.1780      0.00000
    325       3.2156      0.00000
    326       3.3209      0.00000
    327       3.3254      0.00000
    328       3.3624      0.00000
    329       3.3899      0.00000
    330       3.3946      0.00000
    331       3.4969      0.00000
    332       3.5010      0.00000
    333       3.5508      0.00000
    334       3.5637      0.00000
    335       3.6699      0.00000
    336       3.6894      0.00000
    337       3.7188      0.00000
    338       3.7450      0.00000
    339       3.7765      0.00000
    340       3.7862      0.00000
    341       3.8175      0.00000
    342       3.8828      0.00000
    343       3.8979      0.00000
    344       3.8991      0.00000
    345       3.9754      0.00000
    346       3.9766      0.00000
    347       4.0102      0.00000
    348       4.0211      0.00000
    349       4.0672      0.00000
    350       4.0892      0.00000
    351       4.2304      0.00000
    352       4.2409      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9710      2.00000
      2     -31.8621      2.00000
      3     -31.2784      2.00000
      4     -31.2784      2.00000
      5     -30.3530      2.00000
      6     -30.0890      2.00000
      7     -30.0883      2.00000
      8     -30.0799      2.00000
      9     -28.5429      2.00000
     10     -28.5350      2.00000
     11     -28.3119      2.00000
     12     -28.3060      2.00000
     13     -26.5838      2.00000
     14     -25.6978      2.00000
     15     -25.6846      2.00000
     16     -25.6824      2.00000
     17     -25.6399      2.00000
     18     -25.3996      2.00000
     19     -25.1170      2.00000
     20     -25.0873      2.00000
     21     -24.7138      2.00000
     22     -24.7116      2.00000
     23     -24.6019      2.00000
     24     -24.5997      2.00000
     25     -24.5830      2.00000
     26     -24.5754      2.00000
     27     -24.5539      2.00000
     28     -24.5472      2.00000
     29     -24.3455      2.00000
     30     -24.2593      2.00000
     31     -24.2545      2.00000
     32     -24.2423      2.00000
     33     -24.2159      2.00000
     34     -24.1241      2.00000
     35     -24.1192      2.00000
     36     -24.1121      2.00000
     37     -24.0990      2.00000
     38     -24.0911      2.00000
     39     -24.0715      2.00000
     40     -24.0296      2.00000
     41     -23.7206      2.00000
     42     -23.4446      2.00000
     43     -23.4410      2.00000
     44     -23.0086      2.00000
     45     -23.0054      2.00000
     46     -22.9665      2.00000
     47     -22.9656      2.00000
     48     -22.3405      2.00000
     49     -22.2740      2.00000
     50     -22.2718      2.00000
     51     -20.7661      2.00000
     52     -20.7623      2.00000
     53     -20.5895      2.00000
     54     -20.5862      2.00000
     55     -20.4671      2.00000
     56     -20.4662      2.00000
     57     -20.3809      2.00000
     58     -20.3800      2.00000
     59     -20.3776      2.00000
     60     -20.3742      2.00000
     61     -20.0647      2.00000
     62     -20.0613      2.00000
     63     -18.5947      2.00000
     64     -17.9993      2.00000
     65     -17.0655      2.00000
     66     -16.6833      2.00000
     67     -16.6183      2.00000
     68     -15.9862      2.00000
     69     -15.9338      2.00000
     70     -15.8491      2.00000
     71     -15.5264      2.00000
     72     -15.3860      2.00000
     73     -15.3373      2.00000
     74     -15.2784      2.00000
     75     -15.2673      2.00000
     76     -15.2335      2.00000
     77     -14.8012      2.00000
     78     -14.7992      2.00000
     79     -14.7734      2.00000
     80     -14.7705      2.00000
     81     -14.7429      2.00000
     82     -14.7357      2.00000
     83     -14.4877      2.00000
     84     -14.3406      2.00000
     85     -14.3132      2.00000
     86     -14.2377      2.00000
     87     -14.0875      2.00000
     88     -13.9336      2.00000
     89     -13.8298      2.00000
     90     -13.8188      2.00000
     91     -13.7307      2.00000
     92     -13.6656      2.00000
     93     -13.6646      2.00000
     94     -13.6276      2.00000
     95     -13.6193      2.00000
     96     -13.6078      2.00000
     97     -13.5869      2.00000
     98     -13.5644      2.00000
     99     -13.5595      2.00000
    100     -13.5148      2.00000
    101     -13.4548      2.00000
    102     -13.4183      2.00000
    103     -13.4033      2.00000
    104     -13.2899      2.00000
    105     -13.0123      2.00000
    106     -12.9364      2.00000
    107     -12.3920      2.00000
    108     -12.2600      2.00000
    109     -12.2484      2.00000
    110     -12.2229      2.00000
    111     -12.1689      2.00000
    112     -12.0783      2.00000
    113     -11.9913      2.00000
    114     -11.7884      2.00000
    115     -11.7476      2.00000
    116     -11.7002      2.00000
    117     -11.6671      2.00000
    118     -11.6120      2.00000
    119     -11.5878      2.00000
    120     -11.3465      2.00000
    121     -11.2644      2.00000
    122     -11.2045      2.00000
    123     -11.1265      2.00000
    124     -11.1242      2.00000
    125     -10.9724      2.00000
    126     -10.9203      2.00000
    127     -10.9093      2.00000
    128     -10.8820      2.00000
    129     -10.8689      2.00000
    130     -10.8674      2.00000
    131     -10.8595      2.00000
    132     -10.8163      2.00000
    133     -10.7406      2.00000
    134     -10.7195      2.00000
    135     -10.6239      2.00000
    136     -10.6023      2.00000
    137     -10.2735      2.00000
    138     -10.2471      2.00000
    139     -10.1494      2.00000
    140     -10.0938      2.00000
    141     -10.0744      2.00000
    142     -10.0578      2.00000
    143     -10.0439      2.00000
    144      -9.6129      2.00000
    145      -9.6122      2.00000
    146      -9.5835      2.00000
    147      -9.5247      2.00000
    148      -9.5057      2.00000
    149      -9.0001      2.00000
    150      -8.9948      2.00000
    151      -8.8219      2.00000
    152      -8.7850      2.00000
    153      -8.7594      2.00000
    154      -8.6936      2.00000
    155      -8.6357      2.00000
    156      -8.5869      2.00000
    157      -8.5385      2.00000
    158      -8.4738      2.00000
    159      -8.4415      2.00000
    160      -8.4068      2.00000
    161      -8.4027      2.00000
    162      -8.2325      2.00000
    163      -8.1973      2.00000
    164      -8.1815      2.00000
    165      -8.1482      2.00000
    166      -8.0993      2.00000
    167      -8.0664      2.00000
    168      -8.0616      2.00000
    169      -8.0137      2.00000
    170      -8.0059      2.00000
    171      -8.0059      2.00000
    172      -7.9970      2.00000
    173      -7.9811      2.00000
    174      -7.9035      2.00000
    175      -7.8638      2.00000
    176      -7.8271      2.00000
    177      -7.8070      2.00000
    178      -7.7987      2.00000
    179      -7.7706      2.00000
    180      -7.6706      2.00000
    181      -7.6523      2.00000
    182      -7.6368      2.00000
    183      -7.5946      2.00000
    184      -7.4799      2.00000
    185      -7.4614      2.00000
    186      -7.4574      2.00000
    187      -7.4454      2.00000
    188      -7.4271      2.00000
    189      -7.4064      2.00000
    190      -7.3427      2.00000
    191      -7.3422      2.00000
    192      -7.3190      2.00000
    193      -7.2947      2.00000
    194      -7.2868      2.00000
    195      -7.2795      2.00000
    196      -7.2616      2.00000
    197      -7.2347      2.00000
    198      -7.1744      2.00000
    199      -7.1246      2.00000
    200      -6.6737      2.00000
    201      -6.5760      2.00000
    202      -6.5759      2.00000
    203      -6.5418      2.00000
    204      -6.5015      2.00000
    205      -6.4936      2.00000
    206      -6.4124      2.00000
    207      -6.3821      2.00000
    208      -6.3250      2.00000
    209      -6.2290      2.00000
    210      -6.2222      2.00000
    211      -6.1726      2.00000
    212      -6.1601      2.00000
    213      -6.0999      2.00000
    214      -6.0087      2.00000
    215      -5.9974      2.00000
    216      -5.9854      2.00000
    217      -5.9719      2.00000
    218      -5.9441      2.00000
    219      -5.9106      2.00000
    220      -5.9101      2.00000
    221      -5.8248      2.00000
    222      -5.7596      2.00000
    223      -5.7166      2.00000
    224      -5.6059      2.00000
    225      -5.5557      2.00000
    226      -5.3687      2.00000
    227      -5.3277      2.00000
    228      -5.2714      2.00000
    229      -5.2238      2.00000
    230      -5.1906      2.00000
    231      -5.0988      2.00000
    232      -5.0571      2.00000
    233      -5.0144      2.00000
    234      -4.9677      2.00000
    235      -4.9487      2.00000
    236      -4.9101      2.00000
    237      -4.8170      2.00000
    238      -4.7230      2.00000
    239      -4.7083      2.00000
    240      -4.5911      2.00000
    241      -4.5848      2.00000
    242      -4.5705      2.00000
    243      -4.5540      2.00000
    244      -4.4925      2.00000
    245      -4.4537      2.00000
    246      -4.4059      2.00000
    247      -4.3861      2.00000
    248      -4.3781      2.00000
    249      -4.3501      2.00000
    250      -4.2862      2.00000
    251      -4.2118      2.00000
    252      -4.1954      2.00000
    253      -4.1431      2.00000
    254      -4.1367      2.00000
    255      -4.1028      2.00000
    256      -4.0998      2.00000
    257      -4.0974      2.00000
    258      -4.0671      2.00000
    259      -4.0203      2.00000
    260      -3.9965      2.00000
    261      -3.9582      2.00000
    262      -3.8938      2.00000
    263      -3.8459      2.00000
    264      -3.8430      2.00000
    265      -3.7547      2.00000
    266      -3.7414      2.00000
    267      -3.6911      2.00000
    268      -3.5931      2.00000
    269      -2.5822      2.00000
    270      -2.5344      2.00000
    271      -2.3375      2.00000
    272      -2.3342      2.00000
    273      -2.3075      2.00000
    274      -2.2969      1.99999
    275      -2.2807      1.99995
    276      -2.2770      1.99992
    277      -2.2149      1.97031
    278      -2.2042      1.93887
    279      -2.1722      1.66750
    280      -2.1563      1.39558
    281      -2.1068      0.37742
    282      -1.0624      0.00000
    283      -0.7814      0.00000
    284      -0.4259      0.00000
    285      -0.3111      0.00000
    286       0.0106      0.00000
    287       0.6222      0.00000
    288       0.7845      0.00000
    289       0.8849      0.00000
    290       0.9776      0.00000
    291       1.0782      0.00000
    292       1.1377      0.00000
    293       1.4976      0.00000
    294       1.5830      0.00000
    295       1.5950      0.00000
    296       1.6348      0.00000
    297       1.6391      0.00000
    298       1.8042      0.00000
    299       1.8651      0.00000
    300       2.0282      0.00000
    301       2.1016      0.00000
    302       2.1974      0.00000
    303       2.2423      0.00000
    304       2.3417      0.00000
    305       2.3752      0.00000
    306       2.4508      0.00000
    307       2.4974      0.00000
    308       2.5142      0.00000
    309       2.5855      0.00000
    310       2.6817      0.00000
    311       2.7180      0.00000
    312       2.7952      0.00000
    313       2.7977      0.00000
    314       2.8129      0.00000
    315       2.8639      0.00000
    316       2.8912      0.00000
    317       2.9285      0.00000
    318       2.9296      0.00000
    319       2.9833      0.00000
    320       3.0688      0.00000
    321       3.1063      0.00000
    322       3.1419      0.00000
    323       3.1912      0.00000
    324       3.2250      0.00000
    325       3.2310      0.00000
    326       3.2519      0.00000
    327       3.3064      0.00000
    328       3.3613      0.00000
    329       3.3638      0.00000
    330       3.4439      0.00000
    331       3.4646      0.00000
    332       3.4852      0.00000
    333       3.4921      0.00000
    334       3.5605      0.00000
    335       3.5864      0.00000
    336       3.5957      0.00000
    337       3.6271      0.00000
    338       3.7080      0.00000
    339       3.7487      0.00000
    340       3.7806      0.00000
    341       3.7936      0.00000
    342       3.8285      0.00000
    343       3.8428      0.00000
    344       3.9003      0.00000
    345       3.9157      0.00000
    346       4.0210      0.00000
    347       4.0281      0.00000
    348       4.0456      0.00000
    349       4.0605      0.00000
    350       4.0958      0.00000
    351       4.1261      0.00000
    352       4.1800      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.300  -0.000  -0.001   0.003  -0.000  -0.001   0.002
 -0.300  -1.862  -0.000  -0.002   0.005  -0.000  -0.002   0.004
 -0.000  -0.000 -17.265  -0.000  -0.000 -17.001  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.283  -0.002  -0.000 -17.017  -0.002
  0.003   0.005  -0.000  -0.002 -17.287  -0.000  -0.002 -17.022
 -0.000  -0.000 -17.001  -0.000  -0.000 -16.733  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.017  -0.002  -0.000 -16.749  -0.002
  0.002   0.004  -0.000  -0.002 -17.022  -0.000  -0.002 -16.754
 -0.000  -0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.003  -0.001   0.000  -0.002  -0.002   0.000  -0.002  -0.002
 -0.001  -0.000  -0.000   0.004  -0.001  -0.000   0.004  -0.001
 -0.009  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.030   0.068   0.000   0.031  -0.069   0.000   0.000   0.002   0.001   0.006
 -0.006   0.197   0.000   0.094  -0.208   0.000  -0.075   0.165   0.000   0.000  -0.011  -0.009  -0.022
  0.000   0.000   4.241   0.000   0.000  -2.092   0.000   0.000  -0.081   0.079   0.000   0.000   0.000
 -0.030   0.094   0.000   2.713  -0.293   0.000  -0.775   0.268   0.000   0.000  -0.009  -0.025  -0.048
  0.068  -0.208   0.000  -0.293   2.442   0.000   0.268  -0.556   0.000   0.000   0.028  -0.014   0.007
  0.000   0.000  -2.092   0.000   0.000   1.961   0.000   0.000   0.068  -0.067   0.000   0.000   0.000
  0.031  -0.075   0.000  -0.775   0.268   0.000   0.847  -0.243   0.000   0.000   0.012   0.016   0.042
 -0.069   0.165   0.000   0.268  -0.556   0.000  -0.243   0.676   0.000   0.000  -0.021   0.014  -0.013
  0.000   0.000  -0.081   0.000   0.000   0.068   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.079   0.000   0.000  -0.067   0.000   0.000  -0.003   0.009   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.009   0.028   0.000   0.012  -0.021   0.000   0.000   0.002  -0.001   0.002
  0.001  -0.009   0.000  -0.025  -0.014   0.000   0.016   0.014   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.022   0.000  -0.048   0.007   0.000   0.042  -0.013   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196108
  Edisp (eV):   -8.29360

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   90285.20916 88751.73346************     0.00000     0.00000    75.60496
  Hartree 99348.47297 98561.31971-87216.21223     0.00000    -0.00000   143.62619
  E(xc)   -2500.28925 -2504.28847 -2504.11583     0.00000    -0.00000     0.76671
  Local  ************************180113.65899     0.00000     0.00000  -216.66350
  n-local  -661.20302  -677.14911  -675.64659     0.00000     0.00000    -8.72676
  augment   147.61966   161.07961   162.00132    -0.00000    -0.00000    -1.51060
  Kinetic 10079.99387 10312.00440 10278.98308    -0.00000    -0.00000     2.87930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.54002    -9.14295    -7.28816    -0.00000     0.00000     0.31256
  -------------------------------------------------------------------------------------
  Total      -2.52755     2.63202    -7.34677     0.00000     0.00000    -3.71112
  in kB      -1.09909     1.14452    -3.19469     0.00000     0.00000    -1.61375
  external pressure =       -1.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.158E+03 0.198E-12 0.886E+03   -.156E+03 0.408E-15 -.887E+03   -.177E+01 0.000E+00 0.790E+00   -.607E-01 0.399E-12 0.311E-01
   -.147E+03 -.680E-12 -.480E+02   0.146E+03 0.210E-13 0.443E+02   0.568E+00 0.000E+00 0.353E+01   -.904E-02 -.131E-12 0.401E-01
   0.717E+02 -.649E+02 0.157E+03   -.715E+02 0.644E+02 -.160E+03   -.128E+00 0.480E+00 0.276E+01   -.790E-02 0.190E-01 -.105E-01
   0.717E+02 0.649E+02 0.157E+03   -.715E+02 -.644E+02 -.160E+03   -.128E+00 -.480E+00 0.276E+01   -.790E-02 -.190E-01 -.105E-01
   -.119E+03 0.144E-11 0.247E+02   0.120E+03 -.231E-13 -.267E+02   -.528E+00 0.000E+00 0.185E+01   0.515E-02 0.971E-12 -.325E-03
   0.152E+03 0.708E-12 0.100E+04   -.149E+03 0.306E-13 -.100E+04   -.269E+01 0.000E+00 0.141E+01   0.618E-01 0.344E-12 -.369E-01
   -.657E+02 -.948E+02 0.836E+03   0.665E+02 0.950E+02 -.838E+03   -.752E+00 -.765E-01 0.251E+01   0.893E-01 -.463E-01 0.968E-02
   -.657E+02 0.948E+02 0.836E+03   0.665E+02 -.950E+02 -.838E+03   -.752E+00 0.765E-01 0.251E+01   0.893E-01 0.463E-01 0.968E-02
   0.309E+00 -.177E+01 0.863E+02   -.834E+00 0.162E+01 -.881E+02   0.548E+00 0.533E-01 0.181E+01   -.405E-03 0.812E-02 0.141E-01
   0.309E+00 0.177E+01 0.863E+02   -.834E+00 -.162E+01 -.881E+02   0.548E+00 -.533E-01 0.181E+01   -.405E-03 -.812E-02 0.141E-01
   0.106E+02 0.114E+02 -.216E+03   -.109E+02 -.105E+02 0.215E+03   0.465E+00 -.769E+00 0.716E+00   0.262E-02 -.706E-02 0.821E-02
   0.106E+02 -.114E+02 -.216E+03   -.109E+02 0.105E+02 0.215E+03   0.465E+00 0.769E+00 0.716E+00   0.262E-02 0.706E-02 0.821E-02
   0.989E+01 0.539E-12 -.220E+03   -.952E+01 -.162E-13 0.219E+03   -.533E+00 0.000E+00 0.102E+01   0.309E-03 0.291E-12 0.161E-02
   0.260E+02 0.157E-12 -.281E+03   -.264E+02 0.316E-14 0.279E+03   0.510E+00 0.000E+00 0.204E+01   -.562E-02 -.135E-12 0.141E-01
   -.451E-01 -.163E+02 -.171E+03   0.761E+00 0.158E+02 0.172E+03   -.884E+00 0.345E+00 -.792E+00   -.225E-02 -.344E-02 0.372E-02
   -.451E-01 0.163E+02 -.171E+03   0.761E+00 -.158E+02 0.172E+03   -.884E+00 -.345E+00 -.792E+00   -.225E-02 0.344E-02 0.372E-02
   0.116E+02 0.259E+02 -.340E+03   -.851E+01 -.269E+02 0.333E+03   -.327E+01 0.885E+00 0.778E+01   -.795E-04 -.138E-02 0.107E-01
   0.116E+02 -.259E+02 -.340E+03   -.851E+01 0.269E+02 0.333E+03   -.327E+01 -.885E+00 0.778E+01   -.795E-04 0.138E-02 0.107E-01
   0.254E+02 -.634E+01 -.382E+03   -.233E+02 0.864E+01 0.380E+03   -.204E+01 -.232E+01 0.254E+01   -.442E-02 -.124E-01 0.290E-01
   0.254E+02 0.634E+01 -.382E+03   -.233E+02 -.864E+01 0.380E+03   -.204E+01 0.232E+01 0.254E+01   -.442E-02 0.124E-01 0.290E-01
   0.113E+02 -.475E+01 0.730E+03   -.113E+02 0.508E+01 -.734E+03   0.179E+00 -.999E-01 0.428E+01   -.861E-02 -.908E-02 0.355E-01
   0.113E+02 0.475E+01 0.730E+03   -.113E+02 -.508E+01 -.734E+03   0.179E+00 0.999E-01 0.428E+01   -.861E-02 0.908E-02 0.355E-01
   -.144E+02 0.358E+02 0.683E+03   0.136E+02 -.351E+02 -.685E+03   0.104E+01 -.648E+00 0.206E+01   0.400E-03 -.235E-01 -.651E-01
   -.144E+02 -.358E+02 0.683E+03   0.136E+02 0.351E+02 -.685E+03   0.104E+01 0.648E+00 0.206E+01   0.400E-03 0.235E-01 -.651E-01
   0.102E+03 -.118E-11 0.163E+02   -.101E+03 0.445E-14 -.166E+02   -.115E+00 0.000E+00 0.255E+00   0.112E-01 -.998E-13 0.413E-01
   -.341E+02 0.120E-11 -.739E+03   0.345E+02 0.220E-13 0.739E+03   -.616E+00 0.000E+00 -.191E+00   0.161E-01 -.106E-11 0.278E-01
   -.358E+02 -.939E+02 -.181E+03   0.360E+02 0.939E+02 0.180E+03   -.168E+00 0.199E+00 0.119E+01   0.364E-02 0.130E-03 0.556E-02
   -.358E+02 0.939E+02 -.181E+03   0.360E+02 -.939E+02 0.180E+03   -.168E+00 -.199E+00 0.119E+01   0.364E-02 -.130E-03 0.556E-02
   0.532E+02 0.273E-11 0.214E+03   -.518E+02 0.142E-13 -.218E+03   -.145E+01 0.000E+00 0.419E+01   -.695E-02 0.996E-12 -.937E-02
   0.200E+02 -.144E-11 0.653E+03   -.205E+02 0.711E-14 -.654E+03   0.462E+00 0.000E+00 0.862E+00   0.541E-02 0.373E-12 -.600E-02
   0.973E-01 -.655E+02 0.329E+03   -.602E+00 0.655E+02 -.330E+03   0.470E+00 0.325E-01 0.933E+00   -.172E-01 -.185E-01 0.135E-01
   0.973E-01 0.655E+02 0.329E+03   -.602E+00 -.655E+02 -.330E+03   0.470E+00 -.325E-01 0.933E+00   -.172E-01 0.185E-01 0.135E-01
   -.705E+01 -.191E+03 -.832E+03   0.679E+01 0.217E+03 0.866E+03   0.233E+00 -.255E+02 -.340E+02   -.137E-01 -.230E-01 0.232E-01
   -.705E+01 0.191E+03 -.832E+03   0.679E+01 -.217E+03 0.866E+03   0.233E+00 0.255E+02 -.340E+02   -.137E-01 0.230E-01 0.232E-01
   -.473E+02 0.273E+03 -.601E+03   0.493E+02 -.308E+03 0.619E+03   -.193E+01 0.348E+02 -.181E+02   0.811E-02 -.116E-01 0.200E-01
   -.473E+02 -.273E+03 -.601E+03   0.493E+02 0.308E+03 0.619E+03   -.193E+01 -.348E+02 -.181E+02   0.811E-02 0.116E-01 0.200E-01
   0.249E+03 0.225E+01 -.263E+03   -.288E+03 0.354E+01 0.249E+03   0.391E+02 -.586E+01 0.131E+02   -.525E-02 -.345E-02 0.658E-02
   0.249E+03 -.225E+01 -.263E+03   -.288E+03 -.354E+01 0.249E+03   0.391E+02 0.586E+01 0.131E+02   -.525E-02 0.345E-02 0.658E-02
   -.545E+02 -.166E+03 -.626E+03   0.660E+02 0.189E+03 0.644E+03   -.115E+02 -.231E+02 -.180E+02   -.117E-02 -.594E-02 0.685E-02
   -.545E+02 0.166E+03 -.626E+03   0.660E+02 -.189E+03 0.644E+03   -.115E+02 0.231E+02 -.180E+02   -.117E-02 0.594E-02 0.685E-02
   -.570E+02 0.194E+03 -.541E+03   0.695E+02 -.229E+03 0.548E+03   -.124E+02 0.354E+02 -.671E+01   -.155E-01 -.120E-01 0.387E-01
   -.570E+02 -.194E+03 -.541E+03   0.695E+02 0.229E+03 0.548E+03   -.124E+02 -.354E+02 -.671E+01   -.155E-01 0.120E-01 0.387E-01
   0.265E+03 0.993E+01 -.266E+03   -.306E+03 -.139E+02 0.248E+03   0.403E+02 0.409E+01 0.183E+02   0.368E-02 -.131E-01 0.342E-01
   0.265E+03 -.993E+01 -.266E+03   -.306E+03 0.139E+02 0.248E+03   0.403E+02 -.409E+01 0.183E+02   0.368E-02 0.131E-01 0.342E-01
   -.135E+03 -.146E+02 0.857E+02   0.161E+03 0.179E+02 -.134E+03   -.264E+02 -.321E+01 0.479E+02   0.179E-02 0.374E-02 0.110E-01
   -.135E+03 0.146E+02 0.857E+02   0.161E+03 -.179E+02 -.134E+03   -.264E+02 0.321E+01 0.479E+02   0.179E-02 -.374E-02 0.110E-01
   -.158E+03 -.522E+02 0.159E+02   0.186E+03 0.624E+02 -.567E+02   -.282E+02 -.102E+02 0.409E+02   -.221E-02 0.410E-02 0.273E-01
   -.158E+03 0.522E+02 0.159E+02   0.186E+03 -.624E+02 -.567E+02   -.282E+02 0.102E+02 0.409E+02   -.221E-02 -.410E-02 0.273E-01
   0.104E+03 0.889E-12 -.533E+03   -.805E+02 0.472E-14 0.549E+03   -.238E+02 0.000E+00 -.157E+02   0.201E-01 -.499E-12 0.653E-01
   0.199E+02 0.798E+02 0.478E+01   -.208E+02 -.404E+02 -.156E+01   0.989E+00 -.394E+02 -.329E+01   -.627E-02 0.720E-02 0.187E-01
   0.199E+02 -.798E+02 0.478E+01   -.208E+02 0.404E+02 -.156E+01   0.989E+00 0.394E+02 -.329E+01   -.627E-02 -.720E-02 0.187E-01
   -.940E+02 -.491E+02 -.761E+03   0.109E+03 0.365E+02 0.791E+03   -.151E+02 0.126E+02 -.300E+02   0.351E-02 -.892E-02 0.866E-02
   -.940E+02 0.491E+02 -.761E+03   0.109E+03 -.365E+02 0.791E+03   -.151E+02 -.126E+02 -.300E+02   0.351E-02 0.892E-02 0.866E-02
   -.116E+03 0.270E+00 -.667E+03   0.116E+03 0.326E+02 0.676E+03   -.240E+00 -.329E+02 -.863E+01   -.703E-02 -.128E-01 0.170E-01
   -.116E+03 -.270E+00 -.667E+03   0.116E+03 -.326E+02 0.676E+03   -.240E+00 0.329E+02 -.863E+01   -.703E-02 0.128E-01 0.170E-01
   -.174E+02 0.388E+02 0.128E+03   0.613E+01 -.253E+02 -.163E+03   0.113E+02 -.137E+02 0.352E+02   0.158E-01 0.113E-01 0.220E-01
   -.174E+02 -.388E+02 0.128E+03   0.613E+01 0.253E+02 -.163E+03   0.113E+02 0.137E+02 0.352E+02   0.158E-01 -.113E-01 0.220E-01
   -.292E+01 -.215E-11 0.533E+03   -.130E+02 -.929E-14 -.575E+03   0.157E+02 0.000E+00 0.422E+02   0.130E-01 0.171E-12 0.149E-01
   -.542E+01 -.263E+03 0.869E+03   0.413E+01 0.306E+03 -.888E+03   0.143E+01 -.432E+02 0.191E+02   -.812E-02 -.592E-01 -.111E-01
   -.542E+01 0.263E+03 0.869E+03   0.413E+01 -.306E+03 -.888E+03   0.143E+01 0.432E+02 0.191E+02   -.812E-02 0.592E-01 -.111E-01
   -.144E+02 0.323E+03 0.687E+03   0.146E+02 -.368E+03 -.684E+03   -.162E+00 0.443E+02 -.240E+01   -.458E-02 -.724E-01 0.103E-01
   -.144E+02 -.323E+03 0.687E+03   0.146E+02 0.368E+03 -.684E+03   -.162E+00 -.443E+02 -.240E+01   -.458E-02 0.724E-01 0.103E-01
   -.222E+03 -.811E+02 0.980E+03   0.260E+03 0.926E+02 -.101E+04   -.377E+02 -.114E+02 0.294E+02   0.579E-01 -.120E-01 -.332E-01
   -.222E+03 0.811E+02 0.980E+03   0.260E+03 -.926E+02 -.101E+04   -.377E+02 0.114E+02 0.294E+02   0.579E-01 0.120E-01 -.332E-01
   0.253E+03 -.518E+02 0.919E+03   -.296E+03 0.621E+02 -.943E+03   0.429E+02 -.102E+02 0.239E+02   -.701E-01 -.113E-01 -.230E-01
   0.253E+03 0.518E+02 0.919E+03   -.296E+03 -.621E+02 -.943E+03   0.429E+02 0.102E+02 0.239E+02   -.701E-01 0.113E-01 -.230E-01
   0.371E+02 0.178E+03 0.988E+03   -.466E+02 -.206E+03 -.102E+04   0.959E+01 0.286E+02 0.359E+02   0.380E-02 -.137E-02 0.397E-02
   0.371E+02 -.178E+03 0.988E+03   -.466E+02 0.206E+03 -.102E+04   0.959E+01 -.286E+02 0.359E+02   0.380E-02 0.137E-02 0.397E-02
   -.227E+03 0.132E+03 0.617E+03   0.266E+03 -.140E+03 -.613E+03   -.393E+02 0.859E+01 -.396E+01   -.562E-01 -.429E-01 -.212E-01
   -.227E+03 -.132E+03 0.617E+03   0.266E+03 0.140E+03 -.613E+03   -.393E+02 -.859E+01 -.396E+01   -.562E-01 0.429E-01 -.212E-01
   -.840E+01 -.189E+03 0.263E+03   0.113E+02 0.212E+03 -.234E+03   -.298E+01 -.229E+02 -.296E+02   0.340E-02 0.642E-02 0.685E-01
   -.840E+01 0.189E+03 0.263E+03   0.113E+02 -.212E+03 -.234E+03   -.298E+01 0.229E+02 -.296E+02   0.340E-02 -.642E-02 0.685E-01
   0.163E+03 0.106E+03 0.294E+03   -.188E+03 -.113E+03 -.264E+03   0.247E+02 0.622E+01 -.303E+02   0.284E-01 -.194E-01 -.500E-01
   0.163E+03 -.106E+03 0.294E+03   -.188E+03 0.113E+03 -.264E+03   0.247E+02 -.622E+01 -.303E+02   0.284E-01 0.194E-01 -.500E-01
   0.131E+02 -.325E-12 -.841E+03   -.414E+02 -.445E-14 0.817E+03   0.283E+02 0.000E+00 0.236E+02   -.394E-01 -.547E-12 0.237E-01
   0.439E+02 -.153E-11 -.811E+03   -.166E+02 -.289E-13 0.819E+03   -.273E+02 0.000E+00 -.806E+01   -.111E-01 0.116E-11 0.427E-02
   -.464E+02 0.226E-12 -.829E+03   0.236E+02 -.179E-13 0.799E+03   0.231E+02 0.000E+00 0.299E+02   0.314E-02 0.704E-12 0.145E-01
   -.333E+02 0.621E+02 0.289E+03   0.705E+01 -.426E+02 -.274E+03   0.264E+02 -.195E+02 -.147E+02   0.263E-01 -.347E-01 0.206E-01
   -.333E+02 -.621E+02 0.289E+03   0.705E+01 0.426E+02 -.274E+03   0.264E+02 0.195E+02 -.147E+02   0.263E-01 0.347E-01 0.206E-01
   0.267E+02 0.326E+02 -.795E+03   -.137E+02 -.480E+02 0.767E+03   -.130E+02 0.153E+02 0.282E+02   -.457E-02 -.998E-02 0.627E-02
   0.267E+02 -.326E+02 -.795E+03   -.137E+02 0.480E+02 0.767E+03   -.130E+02 -.153E+02 0.282E+02   -.457E-02 0.998E-02 0.627E-02
   0.219E+02 -.345E+02 -.826E+03   -.906E+01 0.659E+02 0.822E+03   -.131E+02 -.314E+02 0.448E+01   0.211E-01 -.450E-01 0.148E-01
   0.219E+02 0.345E+02 -.826E+03   -.906E+01 -.659E+02 0.822E+03   -.131E+02 0.314E+02 0.448E+01   0.211E-01 0.450E-01 0.148E-01
   -.891E+00 0.624E+02 0.298E+03   -.386E+01 -.391E+02 -.272E+03   0.459E+01 -.231E+02 -.262E+02   -.243E-01 -.347E-01 0.665E-02
   -.891E+00 -.624E+02 0.298E+03   -.386E+01 0.391E+02 -.272E+03   0.459E+01 0.231E+02 -.262E+02   -.243E-01 0.347E-01 0.665E-02
   0.562E+02 -.262E-11 -.315E+03   -.242E+02 -.118E-13 0.293E+03   -.320E+02 0.000E+00 0.225E+02   0.221E-02 0.114E-11 0.108E-01
   0.232E+02 0.558E-12 0.912E+01   -.228E+02 0.464E-14 -.156E+02   -.464E+00 0.000E+00 0.664E+01   0.159E-02 -.688E-13 0.859E-02
   0.814E+02 -.154E-12 -.104E+03   -.892E+02 -.431E-15 0.107E+03   0.759E+01 0.000E+00 -.228E+01   0.379E-02 -.111E-12 0.852E-02
   0.455E+02 0.476E+02 0.390E+02   -.509E+02 -.506E+02 -.419E+02   0.534E+01 0.304E+01 0.289E+01   -.270E-02 0.161E-02 0.352E-02
   0.455E+02 -.476E+02 0.390E+02   -.509E+02 0.506E+02 -.419E+02   0.534E+01 -.304E+01 0.289E+01   -.270E-02 -.161E-02 0.352E-02
   -.377E+02 0.799E+02 -.410E+02   0.428E+02 -.857E+02 0.442E+02   -.506E+01 0.579E+01 -.320E+01   -.374E-03 0.510E-03 0.485E-02
   -.377E+02 -.799E+02 -.410E+02   0.428E+02 0.857E+02 0.442E+02   -.506E+01 -.579E+01 -.320E+01   -.374E-03 -.510E-03 0.485E-02
   -.455E+02 -.287E+02 -.502E+02   0.490E+02 0.298E+02 0.458E+02   -.358E+01 -.104E+01 0.445E+01   0.253E-03 -.107E-02 0.167E-02
   -.455E+02 0.287E+02 -.502E+02   0.490E+02 -.298E+02 0.458E+02   -.358E+01 0.104E+01 0.445E+01   0.253E-03 0.107E-02 0.167E-02
   0.277E+02 -.453E+02 -.102E+03   -.341E+02 0.492E+02 0.100E+03   0.637E+01 -.397E+01 0.162E+01   0.100E-02 -.110E-02 0.141E-02
   0.277E+02 0.453E+02 -.102E+03   -.341E+02 -.492E+02 0.100E+03   0.637E+01 0.397E+01 0.162E+01   0.100E-02 0.110E-02 0.141E-02
   -.731E+02 0.440E+02 -.918E+02   0.796E+02 -.484E+02 0.912E+02   -.654E+01 0.442E+01 0.557E+00   0.213E-03 -.213E-02 0.356E-02
   -.731E+02 -.440E+02 -.918E+02   0.796E+02 0.484E+02 0.912E+02   -.654E+01 -.442E+01 0.557E+00   0.213E-03 0.213E-02 0.356E-02
   0.252E+02 0.492E+02 -.110E+03   -.312E+02 -.540E+02 0.110E+03   0.613E+01 0.494E+01 0.351E+00   -.268E-02 -.235E-02 0.373E-02
   0.252E+02 -.492E+02 -.110E+03   -.312E+02 0.540E+02 0.110E+03   0.613E+01 -.494E+01 0.351E+00   -.268E-02 0.235E-02 0.373E-02
   -.379E+01 0.759E+02 0.342E+01   0.467E+01 -.833E+02 -.212E+01   -.912E+00 0.744E+01 -.136E+01   0.223E-02 0.770E-03 0.481E-02
   -.379E+01 -.759E+02 0.342E+01   0.467E+01 0.833E+02 -.212E+01   -.912E+00 -.744E+01 -.136E+01   0.223E-02 -.770E-03 0.481E-02
   -.239E+02 -.340E+02 -.584E+02   0.265E+02 0.382E+02 0.653E+02   -.248E+01 -.407E+01 -.688E+01   0.208E-02 0.141E-02 0.394E-02
   -.239E+02 0.340E+02 -.584E+02   0.265E+02 -.382E+02 0.653E+02   -.248E+01 0.407E+01 -.688E+01   0.208E-02 -.141E-02 0.394E-02
   0.399E+02 0.203E-12 -.571E+01   -.442E+02 -.937E-15 0.124E+02   0.430E+01 0.000E+00 -.681E+01   0.292E-02 0.188E-13 0.326E-02
   -.740E+02 0.184E-12 0.577E+02   0.820E+02 -.122E-14 -.556E+02   -.791E+01 0.000E+00 -.212E+01   0.619E-03 0.201E-13 0.184E-02
   -.389E-01 0.188E-12 -.223E+03   -.141E+00 -.275E-15 0.231E+03   0.137E+00 0.000E+00 -.836E+01   -.612E-02 -.713E-13 -.148E-03
   -.758E+02 -.339E-12 -.114E+03   0.832E+02 -.404E-15 0.112E+03   -.724E+01 0.000E+00 0.229E+01   -.290E-02 -.111E-12 0.295E-02
   0.306E+02 -.259E-12 -.155E+03   -.313E+02 0.186E-14 0.163E+03   0.771E+00 0.000E+00 -.828E+01   -.414E-03 0.171E-12 0.470E-03
   0.135E+02 -.199E-12 -.218E+03   -.158E+02 0.106E-14 0.226E+03   0.221E+01 0.000E+00 -.815E+01   0.757E-03 0.850E-13 0.185E-02
   0.995E+02 0.243E-12 -.131E+03   -.107E+03 -.451E-14 0.131E+03   0.815E+01 0.000E+00 0.507E-01   -.101E-02 0.162E-12 0.673E-03
   -.946E+02 -.602E-12 -.136E+03   0.102E+03 0.290E-14 0.135E+03   -.816E+01 0.000E+00 0.436E+00   0.114E-02 0.898E-13 0.162E-02
   -.779E+02 0.115E+02 0.254E+02   0.858E+02 -.112E+02 -.244E+02   -.809E+01 -.292E+00 -.141E+01   0.317E-02 -.371E-02 0.348E-03
   -.779E+02 -.115E+02 0.254E+02   0.858E+02 0.112E+02 -.244E+02   -.809E+01 0.292E+00 -.141E+01   0.317E-02 0.371E-02 0.348E-03
   0.235E+01 0.652E+02 0.119E+03   -.362E+01 -.711E+02 -.124E+03   0.130E+01 0.588E+01 0.477E+01   0.341E-02 -.550E-02 0.791E-03
   0.235E+01 -.652E+02 0.119E+03   -.362E+01 0.711E+02 -.124E+03   0.130E+01 -.588E+01 0.477E+01   0.341E-02 0.550E-02 0.791E-03
   0.470E+02 0.263E+02 -.208E+03   -.514E+02 -.291E+02 0.215E+03   0.436E+01 0.282E+01 -.667E+01   -.153E-02 -.254E-02 0.175E-02
   0.470E+02 -.263E+02 -.208E+03   -.514E+02 0.291E+02 0.215E+03   0.436E+01 -.282E+01 -.667E+01   -.153E-02 0.254E-02 0.175E-02
   -.923E+01 -.471E+02 -.150E+03   0.109E+02 0.539E+02 0.151E+03   -.188E+01 -.677E+01 -.109E+01   -.590E-03 -.103E-02 0.105E-02
   -.923E+01 0.471E+02 -.150E+03   0.109E+02 -.539E+02 0.151E+03   -.188E+01 0.677E+01 -.109E+01   -.590E-03 0.103E-02 0.105E-02
   0.763E+02 0.248E+02 -.159E+03   -.835E+02 -.275E+02 0.161E+03   0.736E+01 0.258E+01 -.216E+01   0.536E-02 -.430E-02 0.157E-02
   0.763E+02 -.248E+02 -.159E+03   -.835E+02 0.275E+02 0.161E+03   0.736E+01 -.258E+01 -.216E+01   0.536E-02 0.430E-02 0.157E-02
   -.407E+02 0.581E+02 -.153E+03   0.449E+02 -.634E+02 0.154E+03   -.432E+01 0.547E+01 -.103E+01   0.346E-02 -.716E-02 0.246E-02
   -.407E+02 -.581E+02 -.153E+03   0.449E+02 0.634E+02 0.154E+03   -.432E+01 -.547E+01 -.103E+01   0.346E-02 0.716E-02 0.246E-02
   -.309E+02 0.827E+02 0.743E+02   0.348E+02 -.901E+02 -.753E+02   -.389E+01 0.716E+01 0.962E+00   -.242E-02 -.489E-02 0.272E-03
   -.309E+02 -.827E+02 0.743E+02   0.348E+02 0.901E+02 -.753E+02   -.389E+01 -.716E+01 0.962E+00   -.242E-02 0.489E-02 0.272E-03
   0.179E+02 0.136E+02 0.116E+03   -.214E+02 -.133E+02 -.121E+03   0.355E+01 -.325E+00 0.493E+01   -.108E-01 -.646E-02 -.358E-02
   0.179E+02 -.136E+02 0.116E+03   -.214E+02 0.133E+02 -.121E+03   0.355E+01 0.325E+00 0.493E+01   -.108E-01 0.646E-02 -.358E-02
   0.149E+02 -.159E-12 -.289E+02   -.164E+02 -.533E-14 0.328E+02   0.156E+01 0.000E+00 -.406E+01   -.362E-03 0.172E-12 -.412E-03
   0.762E+02 0.365E-12 -.177E+02   -.837E+02 -.890E-15 0.145E+02   0.740E+01 0.000E+00 0.312E+01   -.364E-03 0.148E-12 0.527E-03
 -----------------------------------------------------------------------------------------------
   0.283E+02 0.844E-10 -.269E+03   0.112E-11 0.293E-13 -.721E-12   -.284E+02 0.000E+00 0.268E+03   0.254E-01 0.103E-11 0.892E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26045      8.02780      1.08833        -0.059729      0.000000      0.186299
      4.94563      8.02780      5.56575        -0.110605      0.000000      0.040229
      5.35391     12.96920      4.19825         0.064878      0.020079     -0.055122
      5.35391      3.08640      4.19825         0.064878     -0.020079     -0.055122
      0.58830      0.00000      5.26251         0.129566      0.000000     -0.067902
      3.00159      0.00000      0.58311        -0.111761      0.000000      0.018692
      2.67144      5.37353      1.52088         0.050464      0.099922     -0.002174
      2.67144     10.68207      1.52088         0.050464     -0.099922     -0.002174
      9.23608     11.82394      3.02317         0.036260     -0.049478      0.065299
      9.23608      4.23166      3.02317         0.036260      0.049478      0.065299
      1.07240     11.79152      8.65653         0.109364      0.055255     -0.174537
      1.07240      4.26408      8.65653         0.109364     -0.055255     -0.174537
      7.98538      0.00000      8.99619        -0.226531      0.000000      0.159552
      3.15104      8.02780      9.23783         0.066352      0.000000     -0.004922
      5.75914     12.32123      8.24632        -0.134884     -0.043121     -0.048688
      5.75914      3.73437      8.24632        -0.134884      0.043121     -0.048688
      8.42037     13.35652      7.21805        -0.185858     -0.045195      0.099369
      8.42037      2.69908      7.21805        -0.185858      0.045195      0.099369
      3.61657     10.80255      7.60457        -0.011694     -0.095201      0.031968
      3.61657      5.25305      7.60457        -0.011694      0.095201      0.031968
      9.15018      5.34591      0.56825         0.134585      0.222442      0.401062
      9.15018     10.70969      0.56825         0.134585     -0.222442      0.401062
      4.79569      2.92036      0.78566         0.292873      0.018531     -0.464260
      4.79569     13.13524      0.78566         0.292873     -0.018531     -0.464260
      1.75711      8.02780      5.26377        -0.037957      0.000000      0.007405
      8.15142      8.02780      9.31105        -0.159335      0.000000      0.163268
      2.97056     14.09459      6.39542         0.055079      0.063218      0.048021
      2.97056      1.96101      6.39542         0.055079     -0.063218      0.048021
      6.69264      0.00000      4.61587        -0.017909      0.000000      0.203050
      0.22310      0.00000      2.28762        -0.056416      0.000000     -0.105303
      5.59547      6.11428      3.41126        -0.053792      0.011728     -0.051914
      5.59547      9.94132      3.41126        -0.053792     -0.011728     -0.051914
      3.85803     11.76474      8.75347        -0.040812     -0.144488      0.061680
      3.85803      4.29086      8.75347        -0.040812      0.144488      0.061680
      8.83028     12.13035      7.99812         0.091166     -0.094168      0.189293
      8.83028      3.92525      7.99812         0.091166      0.094168      0.189293
      6.92929     13.32717      7.07763         0.259418     -0.049247     -0.036951
      6.92929      2.72843      7.07763         0.259418      0.049247     -0.036951
      8.74261     14.54651      8.14049         0.018049     -0.227659     -0.128007
      8.74261      1.50909      8.14049         0.018049      0.227659     -0.128007
      3.97195      9.41040      8.07663        -0.000811      0.370679     -0.047153
      3.97195      6.64520      8.07663        -0.000811     -0.370679     -0.047153
      2.16702     10.84819      7.27969        -0.113467      0.086783      0.053802
      2.16702      5.20741      7.27969        -0.113467     -0.086783      0.053802
      9.12997     13.49124      5.98276         0.038844      0.131838     -0.127028
      9.12997      2.56436      5.98276         0.038844     -0.131838     -0.127028
      4.52181     11.15904      6.51224         0.113423      0.056984      0.104943
      4.52181      4.89656      6.51224         0.113423     -0.056984      0.104943
      1.41964      8.02780      8.22173         0.189487      0.000000     -0.187274
      8.05539     10.96821      4.64051         0.089805      0.080844     -0.043573
      8.05539      5.08739      4.64051         0.089805     -0.080844     -0.043573
      1.62227     13.71510      8.94306         0.007716     -0.032178     -0.050028
      1.62227      2.34050      8.94306         0.007716      0.032178     -0.050028
      6.35722     10.52431      8.94847         0.074628     -0.031409      0.022659
      6.35722      5.53129      8.94847         0.074628      0.031409      0.022659
      1.23986     10.90362      4.29615         0.075288     -0.124519      0.024457
      1.23986      5.15198      4.29615         0.075288      0.124519      0.024457
      3.20756      8.02780      2.25944        -0.217252      0.000000      0.079990
      4.65721      4.30907      0.27451         0.172417     -0.369913      0.115257
      4.65721     11.74653      0.27451         0.172417      0.369913      0.115257
      9.19021      3.89644      0.95020        -0.006035     -0.602414     -0.016579
      9.19021     12.15916      0.95020        -0.006035      0.602414     -0.016579
      0.72846      5.68466     -0.23073         0.069918      0.164137     -0.187454
      0.72846     10.37094     -0.23073         0.069918     -0.164137     -0.187454
      7.89523      5.73436     -0.07003        -0.006160      0.062344     -0.023330
      7.89523     10.32124     -0.07003        -0.006160     -0.062344     -0.023330
      4.41448      1.94958     -0.26999         0.135660      0.260080      0.170651
      4.41448     14.10602     -0.26999         0.135660     -0.260080      0.170651
      6.20985      2.66007      1.20840        -0.334010      0.058801     -0.099615
      6.20985     13.39553      1.20840        -0.334010     -0.058801     -0.099615
      9.26763      6.00577      1.98066        -0.064897      0.111976     -0.129014
      9.26763     10.04983      1.98066        -0.064897     -0.111976     -0.129014
      3.89653      2.72641      1.98591        -0.342649     -0.043353      0.465120
      3.89653     13.32919      1.98591        -0.342649      0.043353      0.465120
      5.05226      8.02780     10.35740        -0.061390      0.000000     -0.016114
      6.34726      0.00000     10.01145         0.010468      0.000000      0.186799
     -0.25591      0.00000     10.61339         0.340084      0.000000      0.132977
      1.11950      2.74781      3.21548         0.199835     -0.134547      0.045437
      1.11950     13.30779      3.21548         0.199835      0.134547      0.045437
      6.04665     13.39910      9.96392         0.016429     -0.074710      0.087502
      6.04665      2.65650      9.96392         0.016429      0.074710      0.087502
      0.93048     10.60695     10.30170        -0.183994     -0.030109     -0.030045
      0.93048      5.44865     10.30170        -0.183994      0.030109     -0.030045
      7.88576      2.66654      3.08734        -0.131110      0.109538     -0.123823
      7.88576     13.38906      3.08734        -0.131110     -0.109538     -0.123823
      5.31188      0.00000      7.22297         0.016605      0.000000      0.030464
      1.47366      8.02780      7.20363        -0.019395      0.000000      0.184087
      0.47577      8.02780      8.49274        -0.179355      0.000000      0.083215
      7.26589     10.49454      4.21539        -0.041001      0.004220      0.002774
      7.26589      5.56106      4.21539        -0.041001     -0.004220      0.002774
      8.63042     10.27529      5.00764         0.002261     -0.044392     -0.095161
      8.63042      5.78031      5.00764         0.002261      0.044392     -0.095161
      2.23774     13.90148      8.11897        -0.083307      0.021209      0.039271
      2.23774      2.15412      8.11897        -0.083307     -0.021209      0.039271
      0.80051     14.22464      8.71980         0.022630     -0.048274     -0.004465
      0.80051      1.83096      8.71980         0.022630      0.048274     -0.004465
      7.16452      9.96111      8.87375         0.008769      0.051472      0.001071
      7.16452      6.09449      8.87375         0.008769     -0.051472      0.001071
      5.59758      9.89256      8.89706         0.083086      0.097581     -0.016224
      5.59758      6.16304      8.89706         0.083086     -0.097581     -0.016224
      1.36231      9.93800      4.49806        -0.043323      0.112743     -0.071875
      1.36231      6.11760      4.49806        -0.043323     -0.112743     -0.071875
      1.53069     11.36083      5.10543         0.043424      0.088839     -0.017091
      1.53069      4.69477      5.10543         0.043424     -0.088839     -0.017091
      2.70984      8.02780      3.10376         0.009124      0.000000     -0.081345
      4.14518      8.02780      2.53998         0.049828      0.000000      0.016710
      5.05780      8.02780     11.33122        -0.066285      0.000000      0.007208
      6.00602      8.02780     10.07113         0.040680      0.000000      0.028687
      5.20567      0.00000      8.18464         0.152580      0.000000      0.006439
     -0.49136      0.00000     11.55792        -0.087760      0.000000     -0.086254
      5.37399      0.00000      9.98496         0.335983      0.000000      0.093548
      0.72714      0.00000     10.58090        -0.468847      0.000000     -0.170465
      2.08502      2.77504      3.38010        -0.235309      0.109387     -0.346674
      2.08502     13.28056      3.38010        -0.235309     -0.109387     -0.346674
      0.97098      1.98012      2.60198        -0.001354      0.005494      0.160437
      0.97098     14.07548      2.60198        -0.001354     -0.005494      0.160437
      5.54533     13.09312     10.73743         0.009784     -0.051998      0.019433
      5.54533      2.96248     10.73743         0.009784      0.051998      0.019433
      6.29732     14.36023     10.12823        -0.197856      0.021233     -0.188215
      6.29732      1.69537     10.12823        -0.197856     -0.021233     -0.188215
      0.03869     10.28309     10.56091         0.158968     -0.062134     -0.103195
      0.03869      5.77251     10.56091         0.158968      0.062134     -0.103195
      1.53788      9.81265     10.43825        -0.084377      0.115758     -0.010120
      1.53788      6.24295     10.43825        -0.084377     -0.115758     -0.010120
      8.34998      1.81599      2.96577         0.084814     -0.190567     -0.019126
      8.34998     14.23961      2.96577         0.084814      0.190567     -0.019126
      7.27092      2.70822      2.25471         0.034444      0.039478      0.154888
      7.27092     13.34738      2.25471         0.034444     -0.039478      0.154888
      6.20876      0.00000      5.85479         0.099151      0.000000     -0.148144
      4.39429      0.00000      6.86117        -0.074548      0.000000     -0.066805
 -----------------------------------------------------------------------------------
    total drift:                               -0.000262      0.000000      0.036762


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.3734608150 eV

  energy  without entropy=     -666.3094460298  energy(sigma->0) =     -666.34145342
 
 d Force = 0.7625473E-01[ 0.532E-01, 0.993E-01]  d Energy = 0.6730802E-01 0.895E-02
 d Force = 0.1011949E+03[ 0.102E+03, 0.101E+03]  d Ewald  = 0.1011945E+03 0.377E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.067308  1 .order   -0.076255   -0.099270   -0.053240
  (g-gl).g = 0.492E+00      g.g   = 0.472E+00  gl.gl    = 0.450E+00
 g(Force)  = 0.472E+00   g(Stress)= 0.000E+00 ortho     = 0.107E-01
 gamma     =   1.09240
 trial     =   0.20503
 opt step  =   0.44217  (harmonic =   0.44217) maximal distance =0.04658615
 next E    =  -666.413197   (d E  =  -0.10704)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2350160E-01  (-0.3940872E+01)
 number of electron     560.0000054 magnetization 
 augmentation part       34.5569126 magnetization 

  free energy =  -0.658056427345E+03  energy without entropy=  -0.657992014764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3887549E+00  (-0.5236838E+00)
 number of electron     560.0000052 magnetization 
 augmentation part       34.5048687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2527
  0.2527

  free energy =  -0.658445182221E+03  energy without entropy=  -0.658377437284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1201202E+00  (-0.1881531E+00)
 number of electron     560.0000054 magnetization 
 augmentation part       34.8291711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2228
  0.2486  0.1970

  free energy =  -0.658325062039E+03  energy without entropy=  -0.658323907693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1940069E+00  (-0.7737810E-01)
 number of electron     560.0000053 magnetization 
 augmentation part       34.5512711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4090
  0.8729  0.1771  0.1771

  free energy =  -0.658131055091E+03  energy without entropy=  -0.658066477858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5160816E-02  (-0.1729749E-01)
 number of electron     560.0000053 magnetization 
 augmentation part       34.6291957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  1.0521  1.0521  0.1662  0.1662

  free energy =  -0.658136215907E+03  energy without entropy=  -0.658081050403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2455945E-01  (-0.5732882E-01)
 number of electron     560.0000053 magnetization 
 augmentation part       34.4481183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5158
  1.2213  0.8652  0.1737  0.1737  0.1449

  free energy =  -0.658160775357E+03  energy without entropy=  -0.658092018818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3226360E-01  (-0.1278487E-01)
 number of electron     560.0000053 magnetization 
 augmentation part       34.5257988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6578
  1.9989  0.9148  0.3550  0.3550  0.1615  0.1615

  free energy =  -0.658128511758E+03  energy without entropy=  -0.658058402945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1908092E-02  (-0.6563967E-03)
 number of electron     560.0000053 magnetization 
 augmentation part       34.5400571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7301
  2.3287  0.8437  0.6725  0.6725  0.1616  0.1616  0.2703

  free energy =  -0.658126603666E+03  energy without entropy=  -0.658056578382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1464372E-02  (-0.3351742E-03)
 number of electron     560.0000053 magnetization 
 augmentation part       34.5543214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.4254  1.0716  1.0716  0.5647  0.5057  0.1615  0.1615  0.2836

  free energy =  -0.658125139294E+03  energy without entropy=  -0.658057800187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.8215059E-03  (-0.2410625E-03)
 number of electron     560.0000053 magnetization 
 augmentation part       34.5543214 magnetization 

  free energy =  -0.658124317788E+03  energy without entropy=  -0.658059243482E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3459       2 -39.2357       3 -38.5561       4 -38.5561       5 -39.1320
       6 -37.6433       7 -37.3499       8 -37.3499       9 -41.9816      10 -41.9816
      11 -44.9371      12 -44.9371      13 -45.0701      14 -44.4765      15 -44.8647
      16 -44.8647      17 -99.9276      18 -99.9276      19-100.1039      20-100.1039
      21 -96.1972      22 -96.1972      23 -96.2712      24 -96.2712      25 -97.3830
      26 -98.4780      27 -97.0342      28 -97.0342      29 -98.5048      30 -96.3091
      31 -96.0497      32 -96.0497      33 -79.6627      34 -79.6627      35 -79.6679
      36 -79.6679      37 -79.7337      38 -79.7337      39 -79.8947      40 -79.8947
      41 -79.8797      42 -79.8797      43 -79.8521      44 -79.8521      45 -78.9586
      46 -78.9586      47 -79.4466      48 -79.4466      49 -79.6551      50 -78.3205
      51 -78.3205      52 -79.9379      53 -79.9379      54 -80.4622      55 -80.4622
      56 -78.7071      57 -78.7071      58 -77.5905      59 -75.9301      60 -75.9301
      61 -76.1077      62 -76.1077      63 -75.8769      64 -75.8769      65 -75.9172
      66 -75.9172      67 -75.8917      68 -75.8917      69 -76.1630      70 -76.1630
      71 -75.8716      72 -75.8716      73 -76.0732      74 -76.0732      75 -80.8132
      76 -79.7688      77 -81.9806      78 -78.3992      79 -78.3992      80 -81.0162
      81 -81.0162      82 -81.2370      83 -81.2370      84 -77.6115      85 -77.6115
      86 -79.5017      87 -42.4148      88 -43.1962      89 -41.1594      90 -41.1594
      91 -42.4882      92 -42.4882      93 -42.2941      94 -42.2941      95 -43.5701
      96 -43.5701      97 -43.8442      98 -43.8442      99 -43.9486     100 -43.9486
     101 -42.0517     102 -42.0517     103 -42.6055     104 -42.6055     105 -41.6499
     106 -41.3207     107 -44.6168     108 -44.0567     109 -43.9187     110 -45.8208
     111 -44.6425     112 -45.5910     113 -42.2006     114 -42.2006     115 -41.6097
     116 -41.6097     117 -45.0346     118 -45.0346     119 -43.9977     120 -43.9977
     121 -44.8318     122 -44.8318     123 -44.1086     124 -44.1086     125 -41.5396
     126 -41.5396     127 -40.1225     128 -40.1225     129 -41.6274     130 -42.7008
 
 
 
 E-fermi :  -2.1547     XC(G=0):  -4.2110     alpha+bet : -3.1975

 Fermi energy:        -2.1547285554

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9613      2.00000
      2     -31.8432      2.00000
      3     -31.2731      2.00000
      4     -31.2731      2.00000
      5     -30.3672      2.00000
      6     -30.0874      2.00000
      7     -30.0868      2.00000
      8     -30.0628      2.00000
      9     -28.5473      2.00000
     10     -28.5390      2.00000
     11     -28.2825      2.00000
     12     -28.2767      2.00000
     13     -26.5875      2.00000
     14     -25.6977      2.00000
     15     -25.6954      2.00000
     16     -25.6735      2.00000
     17     -25.6128      2.00000
     18     -25.3979      2.00000
     19     -25.1100      2.00000
     20     -25.0819      2.00000
     21     -24.7174      2.00000
     22     -24.7152      2.00000
     23     -24.5749      2.00000
     24     -24.5729      2.00000
     25     -24.5717      2.00000
     26     -24.5651      2.00000
     27     -24.5318      2.00000
     28     -24.5249      2.00000
     29     -24.3864      2.00000
     30     -24.2941      2.00000
     31     -24.2720      2.00000
     32     -24.2461      2.00000
     33     -24.2303      2.00000
     34     -24.1284      2.00000
     35     -24.0917      2.00000
     36     -24.0859      2.00000
     37     -24.0848      2.00000
     38     -24.0747      2.00000
     39     -24.0208      2.00000
     40     -23.9843      2.00000
     41     -23.7453      2.00000
     42     -23.4092      2.00000
     43     -23.4056      2.00000
     44     -22.9978      2.00000
     45     -22.9943      2.00000
     46     -22.9302      2.00000
     47     -22.9296      2.00000
     48     -22.3335      2.00000
     49     -22.2553      2.00000
     50     -22.2531      2.00000
     51     -20.7953      2.00000
     52     -20.7910      2.00000
     53     -20.6271      2.00000
     54     -20.6240      2.00000
     55     -20.4552      2.00000
     56     -20.4543      2.00000
     57     -20.3926      2.00000
     58     -20.3913      2.00000
     59     -20.3574      2.00000
     60     -20.3518      2.00000
     61     -19.9692      2.00000
     62     -19.9654      2.00000
     63     -18.5335      2.00000
     64     -17.9975      2.00000
     65     -17.0159      2.00000
     66     -16.6609      2.00000
     67     -16.5952      2.00000
     68     -15.9981      2.00000
     69     -15.9239      2.00000
     70     -15.8394      2.00000
     71     -15.5153      2.00000
     72     -15.3670      2.00000
     73     -15.3143      2.00000
     74     -15.2662      2.00000
     75     -15.2555      2.00000
     76     -15.2197      2.00000
     77     -14.7961      2.00000
     78     -14.7931      2.00000
     79     -14.7691      2.00000
     80     -14.7663      2.00000
     81     -14.7368      2.00000
     82     -14.7293      2.00000
     83     -14.4990      2.00000
     84     -14.3651      2.00000
     85     -14.3055      2.00000
     86     -14.2405      2.00000
     87     -14.0739      2.00000
     88     -13.9479      2.00000
     89     -13.8421      2.00000
     90     -13.8336      2.00000
     91     -13.7044      2.00000
     92     -13.6658      2.00000
     93     -13.6636      2.00000
     94     -13.6185      2.00000
     95     -13.6109      2.00000
     96     -13.5977      2.00000
     97     -13.5783      2.00000
     98     -13.5621      2.00000
     99     -13.5578      2.00000
    100     -13.4975      2.00000
    101     -13.4348      2.00000
    102     -13.4203      2.00000
    103     -13.4113      2.00000
    104     -13.3007      2.00000
    105     -13.0356      2.00000
    106     -12.9775      2.00000
    107     -12.3868      2.00000
    108     -12.2466      2.00000
    109     -12.2204      2.00000
    110     -12.1921      2.00000
    111     -12.1582      2.00000
    112     -12.0774      2.00000
    113     -11.9720      2.00000
    114     -11.7963      2.00000
    115     -11.7960      2.00000
    116     -11.6922      2.00000
    117     -11.6135      2.00000
    118     -11.5885      2.00000
    119     -11.5771      2.00000
    120     -11.3258      2.00000
    121     -11.2533      2.00000
    122     -11.1818      2.00000
    123     -11.1457      2.00000
    124     -11.1297      2.00000
    125     -11.0111      2.00000
    126     -10.9506      2.00000
    127     -10.9471      2.00000
    128     -10.8792      2.00000
    129     -10.8714      2.00000
    130     -10.8525      2.00000
    131     -10.8251      2.00000
    132     -10.8167      2.00000
    133     -10.6128      2.00000
    134     -10.5998      2.00000
    135     -10.5717      2.00000
    136     -10.5611      2.00000
    137     -10.2614      2.00000
    138     -10.2283      2.00000
    139     -10.1227      2.00000
    140     -10.0912      2.00000
    141     -10.0578      2.00000
    142     -10.0412      2.00000
    143     -10.0297      2.00000
    144      -9.6689      2.00000
    145      -9.5987      2.00000
    146      -9.5698      2.00000
    147      -9.5601      2.00000
    148      -9.5539      2.00000
    149      -9.0767      2.00000
    150      -9.0720      2.00000
    151      -8.7559      2.00000
    152      -8.7201      2.00000
    153      -8.6944      2.00000
    154      -8.6520      2.00000
    155      -8.6334      2.00000
    156      -8.5559      2.00000
    157      -8.5133      2.00000
    158      -8.4583      2.00000
    159      -8.4097      2.00000
    160      -8.4025      2.00000
    161      -8.3869      2.00000
    162      -8.2261      2.00000
    163      -8.2119      2.00000
    164      -8.2102      2.00000
    165      -8.1506      2.00000
    166      -8.1317      2.00000
    167      -8.0896      2.00000
    168      -8.0469      2.00000
    169      -8.0333      2.00000
    170      -8.0163      2.00000
    171      -7.9810      2.00000
    172      -7.9659      2.00000
    173      -7.9342      2.00000
    174      -7.8877      2.00000
    175      -7.8606      2.00000
    176      -7.8506      2.00000
    177      -7.7921      2.00000
    178      -7.7693      2.00000
    179      -7.7231      2.00000
    180      -7.6628      2.00000
    181      -7.6476      2.00000
    182      -7.6254      2.00000
    183      -7.5989      2.00000
    184      -7.4851      2.00000
    185      -7.4676      2.00000
    186      -7.4455      2.00000
    187      -7.4152      2.00000
    188      -7.4050      2.00000
    189      -7.3928      2.00000
    190      -7.3575      2.00000
    191      -7.3521      2.00000
    192      -7.3145      2.00000
    193      -7.2809      2.00000
    194      -7.2728      2.00000
    195      -7.2602      2.00000
    196      -7.2551      2.00000
    197      -7.2150      2.00000
    198      -7.1611      2.00000
    199      -7.1078      2.00000
    200      -6.6648      2.00000
    201      -6.5609      2.00000
    202      -6.5515      2.00000
    203      -6.5487      2.00000
    204      -6.5016      2.00000
    205      -6.4596      2.00000
    206      -6.4004      2.00000
    207      -6.3882      2.00000
    208      -6.3298      2.00000
    209      -6.2414      2.00000
    210      -6.2333      2.00000
    211      -6.1960      2.00000
    212      -6.1444      2.00000
    213      -6.0994      2.00000
    214      -5.9987      2.00000
    215      -5.9869      2.00000
    216      -5.9737      2.00000
    217      -5.9555      2.00000
    218      -5.9125      2.00000
    219      -5.8721      2.00000
    220      -5.8679      2.00000
    221      -5.7956      2.00000
    222      -5.7315      2.00000
    223      -5.6916      2.00000
    224      -5.5949      2.00000
    225      -5.5425      2.00000
    226      -5.3490      2.00000
    227      -5.3202      2.00000
    228      -5.2409      2.00000
    229      -5.1817      2.00000
    230      -5.1640      2.00000
    231      -5.0487      2.00000
    232      -5.0420      2.00000
    233      -4.9866      2.00000
    234      -4.9473      2.00000
    235      -4.9331      2.00000
    236      -4.8955      2.00000
    237      -4.8104      2.00000
    238      -4.7043      2.00000
    239      -4.6783      2.00000
    240      -4.5827      2.00000
    241      -4.5729      2.00000
    242      -4.5619      2.00000
    243      -4.5264      2.00000
    244      -4.5050      2.00000
    245      -4.4150      2.00000
    246      -4.3995      2.00000
    247      -4.3984      2.00000
    248      -4.3625      2.00000
    249      -4.3200      2.00000
    250      -4.3102      2.00000
    251      -4.2340      2.00000
    252      -4.1877      2.00000
    253      -4.1415      2.00000
    254      -4.1350      2.00000
    255      -4.1256      2.00000
    256      -4.1152      2.00000
    257      -4.0972      2.00000
    258      -4.0691      2.00000
    259      -4.0333      2.00000
    260      -4.0067      2.00000
    261      -3.9116      2.00000
    262      -3.8721      2.00000
    263      -3.8577      2.00000
    264      -3.8253      2.00000
    265      -3.7367      2.00000
    266      -3.7335      2.00000
    267      -3.6855      2.00000
    268      -3.5863      2.00000
    269      -2.5708      2.00000
    270      -2.5204      2.00000
    271      -2.3742      2.00000
    272      -2.3667      2.00000
    273      -2.3099      1.99999
    274      -2.3099      1.99999
    275      -2.2735      1.99922
    276      -2.2663      1.99840
    277      -2.2350      1.97690
    278      -2.2238      1.94925
    279      -2.2234      1.94800
    280      -2.1808      1.53833
    281      -2.1652      1.23339
    282      -1.3337      0.00000
    283      -0.5803      0.00000
    284      -0.1989      0.00000
    285       0.0543      0.00000
    286       0.2939      0.00000
    287       0.2958      0.00000
    288       0.4986      0.00000
    289       0.7707      0.00000
    290       1.0606      0.00000
    291       1.0767      0.00000
    292       1.1192      0.00000
    293       1.1895      0.00000
    294       1.5092      0.00000
    295       1.6589      0.00000
    296       1.7206      0.00000
    297       1.9505      0.00000
    298       2.0158      0.00000
    299       2.0414      0.00000
    300       2.0573      0.00000
    301       2.1087      0.00000
    302       2.1475      0.00000
    303       2.2135      0.00000
    304       2.2852      0.00000
    305       2.3098      0.00000
    306       2.3815      0.00000
    307       2.4016      0.00000
    308       2.4748      0.00000
    309       2.5346      0.00000
    310       2.6079      0.00000
    311       2.6081      0.00000
    312       2.6629      0.00000
    313       2.7484      0.00000
    314       2.7675      0.00000
    315       2.8063      0.00000
    316       2.8868      0.00000
    317       2.9702      0.00000
    318       2.9955      0.00000
    319       3.0145      0.00000
    320       3.0769      0.00000
    321       3.0946      0.00000
    322       3.1008      0.00000
    323       3.1762      0.00000
    324       3.1847      0.00000
    325       3.2384      0.00000
    326       3.3284      0.00000
    327       3.3392      0.00000
    328       3.3754      0.00000
    329       3.4015      0.00000
    330       3.4033      0.00000
    331       3.5121      0.00000
    332       3.5137      0.00000
    333       3.5622      0.00000
    334       3.5762      0.00000
    335       3.6760      0.00000
    336       3.7005      0.00000
    337       3.7275      0.00000
    338       3.7583      0.00000
    339       3.7904      0.00000
    340       3.7969      0.00000
    341       3.8263      0.00000
    342       3.8871      0.00000
    343       3.9036      0.00000
    344       3.9100      0.00000
    345       3.9745      0.00000
    346       3.9862      0.00000
    347       4.0304      0.00000
    348       4.0386      0.00000
    349       4.0758      0.00000
    350       4.0951      0.00000
    351       4.2252      0.00000
    352       4.2517      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9613      2.00000
      2     -31.8432      2.00000
      3     -31.2731      2.00000
      4     -31.2731      2.00000
      5     -30.3672      2.00000
      6     -30.0874      2.00000
      7     -30.0868      2.00000
      8     -30.0628      2.00000
      9     -28.5471      2.00000
     10     -28.5389      2.00000
     11     -28.2826      2.00000
     12     -28.2769      2.00000
     13     -26.5875      2.00000
     14     -25.6978      2.00000
     15     -25.6954      2.00000
     16     -25.6735      2.00000
     17     -25.6127      2.00000
     18     -25.3979      2.00000
     19     -25.1100      2.00000
     20     -25.0819      2.00000
     21     -24.7176      2.00000
     22     -24.7154      2.00000
     23     -24.5746      2.00000
     24     -24.5725      2.00000
     25     -24.5678      2.00000
     26     -24.5600      2.00000
     27     -24.5376      2.00000
     28     -24.5310      2.00000
     29     -24.3829      2.00000
     30     -24.2870      2.00000
     31     -24.2708      2.00000
     32     -24.2515      2.00000
     33     -24.2331      2.00000
     34     -24.1279      2.00000
     35     -24.0934      2.00000
     36     -24.0837      2.00000
     37     -24.0832      2.00000
     38     -24.0774      2.00000
     39     -24.0212      2.00000
     40     -23.9844      2.00000
     41     -23.7454      2.00000
     42     -23.4092      2.00000
     43     -23.4056      2.00000
     44     -22.9986      2.00000
     45     -22.9951      2.00000
     46     -22.9304      2.00000
     47     -22.9298      2.00000
     48     -22.3334      2.00000
     49     -22.2539      2.00000
     50     -22.2516      2.00000
     51     -20.7953      2.00000
     52     -20.7911      2.00000
     53     -20.6270      2.00000
     54     -20.6240      2.00000
     55     -20.4557      2.00000
     56     -20.4548      2.00000
     57     -20.3928      2.00000
     58     -20.3915      2.00000
     59     -20.3576      2.00000
     60     -20.3520      2.00000
     61     -19.9692      2.00000
     62     -19.9653      2.00000
     63     -18.5335      2.00000
     64     -17.9975      2.00000
     65     -17.0160      2.00000
     66     -16.6610      2.00000
     67     -16.5951      2.00000
     68     -15.9978      2.00000
     69     -15.9239      2.00000
     70     -15.8393      2.00000
     71     -15.5152      2.00000
     72     -15.3667      2.00000
     73     -15.3152      2.00000
     74     -15.2661      2.00000
     75     -15.2554      2.00000
     76     -15.2203      2.00000
     77     -14.7952      2.00000
     78     -14.7928      2.00000
     79     -14.7686      2.00000
     80     -14.7659      2.00000
     81     -14.7367      2.00000
     82     -14.7291      2.00000
     83     -14.4968      2.00000
     84     -14.3481      2.00000
     85     -14.3267      2.00000
     86     -14.2274      2.00000
     87     -14.0863      2.00000
     88     -13.9479      2.00000
     89     -13.8427      2.00000
     90     -13.8336      2.00000
     91     -13.7071      2.00000
     92     -13.6658      2.00000
     93     -13.6642      2.00000
     94     -13.6177      2.00000
     95     -13.6104      2.00000
     96     -13.6024      2.00000
     97     -13.5761      2.00000
     98     -13.5615      2.00000
     99     -13.5552      2.00000
    100     -13.4991      2.00000
    101     -13.4353      2.00000
    102     -13.4275      2.00000
    103     -13.4167      2.00000
    104     -13.2999      2.00000
    105     -13.0265      2.00000
    106     -12.9540      2.00000
    107     -12.3724      2.00000
    108     -12.2719      2.00000
    109     -12.2272      2.00000
    110     -12.2178      2.00000
    111     -12.1639      2.00000
    112     -12.0763      2.00000
    113     -11.9734      2.00000
    114     -11.7837      2.00000
    115     -11.7435      2.00000
    116     -11.6937      2.00000
    117     -11.6521      2.00000
    118     -11.6018      2.00000
    119     -11.5760      2.00000
    120     -11.3148      2.00000
    121     -11.2511      2.00000
    122     -11.1839      2.00000
    123     -11.1277      2.00000
    124     -11.1161      2.00000
    125     -10.9558      2.00000
    126     -10.9036      2.00000
    127     -10.8936      2.00000
    128     -10.8824      2.00000
    129     -10.8615      2.00000
    130     -10.8305      2.00000
    131     -10.8252      2.00000
    132     -10.8069      2.00000
    133     -10.7465      2.00000
    134     -10.7099      2.00000
    135     -10.6013      2.00000
    136     -10.5843      2.00000
    137     -10.2713      2.00000
    138     -10.2246      2.00000
    139     -10.1275      2.00000
    140     -10.0920      2.00000
    141     -10.0641      2.00000
    142     -10.0456      2.00000
    143     -10.0319      2.00000
    144      -9.6362      2.00000
    145      -9.6038      2.00000
    146      -9.5749      2.00000
    147      -9.5336      2.00000
    148      -9.5139      2.00000
    149      -8.9970      2.00000
    150      -8.9905      2.00000
    151      -8.7994      2.00000
    152      -8.7695      2.00000
    153      -8.7353      2.00000
    154      -8.6623      2.00000
    155      -8.6259      2.00000
    156      -8.5834      2.00000
    157      -8.5428      2.00000
    158      -8.4698      2.00000
    159      -8.4401      2.00000
    160      -8.4013      2.00000
    161      -8.4003      2.00000
    162      -8.2270      2.00000
    163      -8.1991      2.00000
    164      -8.1745      2.00000
    165      -8.1219      2.00000
    166      -8.0922      2.00000
    167      -8.0590      2.00000
    168      -8.0537      2.00000
    169      -8.0009      2.00000
    170      -7.9923      2.00000
    171      -7.9892      2.00000
    172      -7.9831      2.00000
    173      -7.9641      2.00000
    174      -7.8791      2.00000
    175      -7.8550      2.00000
    176      -7.8112      2.00000
    177      -7.7893      2.00000
    178      -7.7823      2.00000
    179      -7.7601      2.00000
    180      -7.6538      2.00000
    181      -7.6515      2.00000
    182      -7.6316      2.00000
    183      -7.5943      2.00000
    184      -7.4646      2.00000
    185      -7.4556      2.00000
    186      -7.4433      2.00000
    187      -7.4431      2.00000
    188      -7.4074      2.00000
    189      -7.3892      2.00000
    190      -7.3563      2.00000
    191      -7.3558      2.00000
    192      -7.3070      2.00000
    193      -7.2858      2.00000
    194      -7.2768      2.00000
    195      -7.2705      2.00000
    196      -7.2481      2.00000
    197      -7.2175      2.00000
    198      -7.1634      2.00000
    199      -7.1150      2.00000
    200      -6.6547      2.00000
    201      -6.5689      2.00000
    202      -6.5666      2.00000
    203      -6.5429      2.00000
    204      -6.5048      2.00000
    205      -6.4924      2.00000
    206      -6.4067      2.00000
    207      -6.3840      2.00000
    208      -6.3266      2.00000
    209      -6.2340      2.00000
    210      -6.2233      2.00000
    211      -6.1755      2.00000
    212      -6.1689      2.00000
    213      -6.1112      2.00000
    214      -5.9977      2.00000
    215      -5.9968      2.00000
    216      -5.9659      2.00000
    217      -5.9545      2.00000
    218      -5.9048      2.00000
    219      -5.8722      2.00000
    220      -5.8673      2.00000
    221      -5.7965      2.00000
    222      -5.7254      2.00000
    223      -5.6904      2.00000
    224      -5.5941      2.00000
    225      -5.5447      2.00000
    226      -5.3518      2.00000
    227      -5.3072      2.00000
    228      -5.2401      2.00000
    229      -5.1849      2.00000
    230      -5.1585      2.00000
    231      -5.0558      2.00000
    232      -5.0309      2.00000
    233      -4.9797      2.00000
    234      -4.9448      2.00000
    235      -4.9300      2.00000
    236      -4.9106      2.00000
    237      -4.8206      2.00000
    238      -4.7125      2.00000
    239      -4.6906      2.00000
    240      -4.5895      2.00000
    241      -4.5755      2.00000
    242      -4.5730      2.00000
    243      -4.5550      2.00000
    244      -4.4961      2.00000
    245      -4.4364      2.00000
    246      -4.4119      2.00000
    247      -4.3919      2.00000
    248      -4.3620      2.00000
    249      -4.3305      2.00000
    250      -4.2903      2.00000
    251      -4.2138      2.00000
    252      -4.1983      2.00000
    253      -4.1462      2.00000
    254      -4.1419      2.00000
    255      -4.1112      2.00000
    256      -4.1070      2.00000
    257      -4.0952      2.00000
    258      -4.0730      2.00000
    259      -4.0281      2.00000
    260      -4.0065      2.00000
    261      -3.9449      2.00000
    262      -3.8802      2.00000
    263      -3.8487      2.00000
    264      -3.8285      2.00000
    265      -3.7399      2.00000
    266      -3.7311      2.00000
    267      -3.6814      2.00000
    268      -3.5844      2.00000
    269      -2.5704      2.00000
    270      -2.5192      2.00000
    271      -2.3573      2.00000
    272      -2.3534      2.00000
    273      -2.3013      1.99997
    274      -2.3006      1.99996
    275      -2.2877      1.99983
    276      -2.2787      1.99955
    277      -2.2312      1.96949
    278      -2.2205      1.93715
    279      -2.1887      1.66406
    280      -2.1720      1.37467
    281      -2.1257      0.41185
    282      -1.0388      0.00000
    283      -0.7571      0.00000
    284      -0.4206      0.00000
    285      -0.2994      0.00000
    286       0.0305      0.00000
    287       0.6364      0.00000
    288       0.8055      0.00000
    289       0.8990      0.00000
    290       0.9821      0.00000
    291       1.0819      0.00000
    292       1.1634      0.00000
    293       1.5152      0.00000
    294       1.5919      0.00000
    295       1.6113      0.00000
    296       1.6529      0.00000
    297       1.6594      0.00000
    298       1.8185      0.00000
    299       1.8796      0.00000
    300       2.0445      0.00000
    301       2.1134      0.00000
    302       2.2125      0.00000
    303       2.2460      0.00000
    304       2.3593      0.00000
    305       2.3850      0.00000
    306       2.4408      0.00000
    307       2.5147      0.00000
    308       2.5318      0.00000
    309       2.5876      0.00000
    310       2.7030      0.00000
    311       2.7275      0.00000
    312       2.7978      0.00000
    313       2.8086      0.00000
    314       2.8252      0.00000
    315       2.8796      0.00000
    316       2.9079      0.00000
    317       2.9305      0.00000
    318       2.9389      0.00000
    319       2.9923      0.00000
    320       3.0833      0.00000
    321       3.1193      0.00000
    322       3.1514      0.00000
    323       3.1851      0.00000
    324       3.2331      0.00000
    325       3.2365      0.00000
    326       3.2666      0.00000
    327       3.3213      0.00000
    328       3.3684      0.00000
    329       3.3714      0.00000
    330       3.4515      0.00000
    331       3.4713      0.00000
    332       3.4910      0.00000
    333       3.5028      0.00000
    334       3.5656      0.00000
    335       3.5895      0.00000
    336       3.6222      0.00000
    337       3.6369      0.00000
    338       3.7379      0.00000
    339       3.7549      0.00000
    340       3.7912      0.00000
    341       3.7975      0.00000
    342       3.8366      0.00000
    343       3.8477      0.00000
    344       3.9078      0.00000
    345       3.9362      0.00000
    346       4.0188      0.00000
    347       4.0339      0.00000
    348       4.0565      0.00000
    349       4.0622      0.00000
    350       4.1100      0.00000
    351       4.1262      0.00000
    352       4.2029      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.296   0.000  -0.001   0.003   0.000  -0.001   0.003
 -0.296  -1.865   0.000  -0.002   0.005   0.000  -0.002   0.005
  0.000   0.000 -17.261  -0.000   0.000 -16.996  -0.000   0.000
 -0.001  -0.002  -0.000 -17.278  -0.002  -0.000 -17.013  -0.002
  0.003   0.005   0.000  -0.002 -17.283   0.000  -0.002 -17.018
  0.000   0.000 -16.996  -0.000   0.000 -16.729  -0.000   0.000
 -0.001  -0.002  -0.000 -17.013  -0.002  -0.000 -16.745  -0.002
  0.003   0.005   0.000  -0.002 -17.018   0.000  -0.002 -16.749
  0.000   0.000   0.003   0.000   0.000   0.003   0.000   0.000
 -0.000  -0.000  -0.001   0.000   0.000  -0.001   0.000   0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.001  -0.000   0.000   0.004  -0.001   0.000   0.004  -0.001
 -0.009  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.029   0.069   0.000   0.030  -0.070   0.000   0.000   0.002   0.001   0.006
 -0.006   0.198   0.000   0.094  -0.209   0.000  -0.075   0.166   0.000   0.000  -0.011  -0.009  -0.022
  0.000   0.000   4.248   0.000   0.000  -2.099   0.000   0.000  -0.082   0.079   0.000   0.000   0.000
 -0.029   0.094   0.000   2.718  -0.301   0.000  -0.780   0.275   0.000   0.000  -0.009  -0.025  -0.048
  0.069  -0.209   0.000  -0.301   2.446   0.000   0.275  -0.559   0.000   0.000   0.028  -0.014   0.007
  0.000   0.000  -2.099   0.000   0.000   1.967   0.000   0.000   0.068  -0.068   0.000   0.000   0.000
  0.030  -0.075   0.000  -0.780   0.275   0.000   0.852  -0.250   0.000   0.000   0.012   0.016   0.042
 -0.070   0.166   0.000   0.275  -0.559   0.000  -0.250   0.679   0.000   0.000  -0.021   0.014  -0.013
  0.000   0.000  -0.082   0.000   0.000   0.068   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.079   0.000   0.000  -0.068   0.000   0.000  -0.003   0.009   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.009   0.028   0.000   0.012  -0.021   0.000   0.000   0.002  -0.001   0.002
  0.001  -0.009   0.000  -0.025  -0.014   0.000   0.016   0.014   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.022   0.000  -0.048   0.007   0.000   0.042  -0.013   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196111
  Edisp (eV):   -8.28525

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   90193.70907 88645.93852************     0.00000    -0.00000    67.00713
  Hartree 99246.62748 98458.88275-87130.39681     0.00000    -0.00000   139.61310
  E(xc)   -2500.06568 -2504.12100 -2503.95845     0.00000    -0.00000     0.71771
  Local  ************************179947.71979    -0.00000     0.00000  -206.02444
  n-local  -660.69838  -676.70652  -676.43979     0.00000     0.00000    -8.36583
  augment   147.47925   160.95298   161.85960    -0.00000     0.00000    -1.41575
  Kinetic 10077.06351 10310.08471 10278.88607    -0.00000    -0.00000     4.20330
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.53935    -9.18550    -7.31259    -0.00000     0.00000     0.29212
  -------------------------------------------------------------------------------------
  Total      -3.86076     0.96209    -9.15888     0.00000     0.00000    -3.97265
  in kB      -1.67882     0.41836    -3.98267     0.00000     0.00000    -1.72748
  external pressure =       -1.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.158E+03 0.746E-11 0.885E+03   -.156E+03 -.469E-11 -.885E+03   -.181E+01 0.000E+00 0.764E+00   -.558E-01 0.639E-12 -.937E-01
   -.146E+03 0.130E-11 -.470E+02   0.146E+03 0.256E-12 0.435E+02   0.552E+00 0.000E+00 0.356E+01   0.236E-01 0.136E-12 -.221E+00
   0.717E+02 -.639E+02 0.157E+03   -.716E+02 0.634E+02 -.160E+03   -.137E+00 0.468E+00 0.275E+01   -.989E-02 0.560E-01 -.253E+00
   0.717E+02 0.639E+02 0.157E+03   -.716E+02 -.634E+02 -.160E+03   -.137E+00 -.468E+00 0.275E+01   -.989E-02 -.560E-01 -.253E+00
   -.118E+03 0.122E-11 0.248E+02   0.119E+03 -.592E-12 -.265E+02   -.522E+00 0.000E+00 0.184E+01   0.449E-02 -.165E-11 -.182E+00
   0.152E+03 0.292E-11 0.101E+04   -.149E+03 -.132E-11 -.101E+04   -.271E+01 0.000E+00 0.137E+01   0.196E+00 -.969E-12 -.152E+00
   -.664E+02 -.939E+02 0.838E+03   0.671E+02 0.943E+02 -.840E+03   -.732E+00 -.127E+00 0.246E+01   0.126E+00 -.128E+00 -.172E+00
   -.664E+02 0.939E+02 0.838E+03   0.671E+02 -.943E+02 -.840E+03   -.732E+00 0.127E+00 0.246E+01   0.126E+00 0.128E+00 -.172E+00
   -.136E+00 -.275E+01 0.868E+02   -.416E+00 0.249E+01 -.886E+02   0.581E+00 0.109E+00 0.189E+01   -.393E-02 0.156E-01 -.368E-01
   -.136E+00 0.275E+01 0.868E+02   -.416E+00 -.249E+01 -.886E+02   0.581E+00 -.109E+00 0.189E+01   -.393E-02 -.156E-01 -.368E-01
   0.104E+02 0.107E+02 -.216E+03   -.107E+02 -.993E+01 0.215E+03   0.511E+00 -.733E+00 0.726E+00   -.652E-02 0.357E-01 -.325E-01
   0.104E+02 -.107E+02 -.216E+03   -.107E+02 0.993E+01 0.215E+03   0.511E+00 0.733E+00 0.726E+00   -.652E-02 -.357E-01 -.325E-01
   0.920E+01 0.201E-12 -.220E+03   -.881E+01 -.214E-13 0.219E+03   -.549E+00 0.000E+00 0.109E+01   -.265E-02 -.204E-12 -.166E-01
   0.253E+02 0.616E-12 -.281E+03   -.259E+02 0.121E-13 0.279E+03   0.593E+00 0.000E+00 0.194E+01   0.303E-01 -.421E-13 -.541E-01
   -.892E-01 -.170E+02 -.171E+03   0.811E+00 0.165E+02 0.172E+03   -.897E+00 0.403E+00 -.736E+00   0.316E-02 0.190E-01 -.278E-01
   -.892E-01 0.170E+02 -.171E+03   0.811E+00 -.165E+02 0.172E+03   -.897E+00 -.403E+00 -.736E+00   0.316E-02 -.190E-01 -.278E-01
   0.978E+01 0.258E+02 -.339E+03   -.664E+01 -.268E+02 0.331E+03   -.289E+01 0.939E+00 0.750E+01   -.141E-01 0.424E-01 -.935E-01
   0.978E+01 -.258E+02 -.339E+03   -.664E+01 0.268E+02 0.331E+03   -.289E+01 -.939E+00 0.750E+01   -.141E-01 -.424E-01 -.935E-01
   0.265E+02 -.634E+01 -.381E+03   -.245E+02 0.859E+01 0.379E+03   -.220E+01 -.225E+01 0.239E+01   0.393E-01 0.942E-01 -.150E+00
   0.265E+02 0.634E+01 -.381E+03   -.245E+02 -.859E+01 0.379E+03   -.220E+01 0.225E+01 0.239E+01   0.393E-01 -.942E-01 -.150E+00
   0.123E+02 -.486E+01 0.729E+03   -.122E+02 0.536E+01 -.733E+03   0.115E+00 0.186E-02 0.457E+01   -.134E-01 -.393E-01 -.540E-01
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 -----------------------------------------------------------------------------------------------
   0.280E+02 0.144E-10 -.254E+03   -.270E-12 0.134E-12 0.215E-11   -.281E+02 0.000E+00 0.264E+03   0.768E-01 0.693E-11 -.953E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.25213      8.02780      1.09210        -0.044212      0.000000      0.202670
      4.94086      8.02780      5.55924        -0.114383      0.000000      0.043529
      5.35786     12.97289      4.19417         0.063966      0.017127     -0.050038
      5.35786      3.08271      4.19417         0.063966     -0.017127     -0.050038
      0.59073      0.00000      5.24854         0.136968      0.000000     -0.050900
      2.98493      0.00000      0.56168        -0.115435      0.000000      0.025037
      2.67161      5.37668      1.51239         0.043545      0.116180      0.011878
      2.67161     10.67892      1.51239         0.043545     -0.116180      0.011878
      9.24205     11.83057      3.01183         0.039436     -0.089550      0.139369
      9.24205      4.22503      3.01183         0.039436      0.089550      0.139369
      1.07394     11.79444      8.65519         0.128641      0.067069     -0.184929
      1.07394      4.26116      8.65519         0.128641     -0.067069     -0.184929
      7.97849      0.00000      8.99653        -0.230577      0.000000      0.181687
      3.15281      8.02780      9.24128         0.068588      0.000000      0.013336
      5.74702     12.31958      8.24185        -0.140788     -0.028122     -0.018394
      5.74702      3.73602      8.24185        -0.140788      0.028122     -0.018394
      8.41293     13.35015      7.22165         0.239647      0.033486     -0.138208
      8.41293      2.70545      7.22165         0.239647     -0.033486     -0.138208
      3.61704     10.80014      7.61070        -0.260774      0.037021      0.057409
      3.61704      5.25546      7.61070        -0.260774     -0.037021      0.057409
      9.14807      5.34787      0.56427         0.130867      0.459464      0.793841
      9.14807     10.70773      0.56427         0.130867     -0.459464      0.793841
      4.79424      2.91680      0.78658         0.351817      0.047542     -0.549072
      4.79424     13.13880      0.78658         0.351817     -0.047542     -0.549072
      1.74952      8.02780      5.26938        -0.037986      0.000000      0.006789
      8.15304      8.02780      9.33603        -0.141765      0.000000      0.159572
      2.97911     14.09712      6.39725         0.063103      0.070531      0.056643
      2.97911      1.95848      6.39725         0.063103     -0.070531      0.056643
      6.69382      0.00000      4.61814        -0.137841      0.000000      0.529233
      0.22060      0.00000      2.27598        -0.068204      0.000000     -0.113785
      5.59219      6.11352      3.41088        -0.063234      0.007631     -0.052454
      5.59219      9.94208      3.41088        -0.063234     -0.007631     -0.052454
      3.84791     11.75822      8.76688        -0.033689     -0.185031      0.036371
      3.84791      4.29738      8.76688        -0.033689      0.185031      0.036371
      8.83134     12.12545      7.99988         0.026842     -0.078114      0.196442
      8.83134      3.93015      7.99988         0.026842      0.078114      0.196442
      6.92719     13.32099      7.07804         0.094944     -0.084513     -0.047551
      6.92719      2.73461      7.07804         0.094944      0.084513     -0.047551
      8.73249     14.54209      8.14465         0.011626     -0.231057     -0.115610
      8.73249      1.51351      8.14465         0.011626      0.231057     -0.115610
      3.97369      9.40842      8.07322         0.028769      0.282100     -0.019754
      3.97369      6.64718      8.07322         0.028769     -0.282100     -0.019754
      2.16543     10.84329      7.27927         0.043456      0.086989      0.071427
      2.16543      5.21231      7.27927         0.043456     -0.086989      0.071427
      9.13102     13.48695      5.98511        -0.132872      0.120899      0.121713
      9.13102      2.56865      5.98511        -0.132872     -0.120899      0.121713
      4.52671     11.17275      6.52778         0.151960      0.043861      0.067007
      4.52671      4.88285      6.52778         0.151960     -0.043861      0.067007
      1.42152      8.02780      8.22758         0.011308      0.000000     -0.053160
      8.06136     10.96381      4.63053         0.069511      0.103413     -0.033899
      8.06136      5.09179      4.63053         0.069511     -0.103413     -0.033899
      1.62204     13.72054      8.93953        -0.079034      0.003214     -0.033019
      1.62204      2.33506      8.93953        -0.079034     -0.003214     -0.033019
      6.35711     10.52623      8.94902         0.024047     -0.012446      0.028145
      6.35711      5.52937      8.94902         0.024047      0.012446      0.028145
      1.24453     10.90606      4.29002         0.102100      0.040373      0.093894
      1.24453      5.14954      4.29002         0.102100     -0.040373      0.093894
      3.20117      8.02780      2.26432         0.161894      0.000000     -0.119829
      4.66156      4.31063      0.27495         0.202557     -0.540621      0.164359
      4.66156     11.74497      0.27495         0.202557      0.540621      0.164359
      9.19164      3.90210      0.94696        -0.008602     -0.778133     -0.038275
      9.19164     12.15350      0.94696        -0.008602      0.778133     -0.038275
      0.72359      5.69250     -0.22988         0.176771      0.184230     -0.322480
      0.72359     10.36310     -0.22988         0.176771     -0.184230     -0.322480
      7.89097      5.73948     -0.06344        -0.071063      0.052207     -0.096871
      7.89097     10.31612     -0.06344        -0.071063     -0.052207     -0.096871
      4.40995      1.94734     -0.27465         0.178639      0.360072      0.264607
      4.40995     14.10826     -0.27465         0.178639     -0.360072      0.264607
      6.20925      2.64712      1.21298        -0.492668      0.098366     -0.161345
      6.20925     13.40848      1.21298        -0.492668     -0.098366     -0.161345
      9.27061      6.00748      1.98725        -0.092669      0.008207     -0.348478
      9.27061     10.04812      1.98725        -0.092669     -0.008207     -0.348478
      3.89126      2.72568      1.98482        -0.330223     -0.037533      0.440950
      3.89126     13.32992      1.98482        -0.330223      0.037533      0.440950
      5.05390      8.02780     10.36621        -0.096944      0.000000     -0.027875
      6.33456      0.00000     10.01279         0.373450      0.000000      0.155069
     -0.25967      0.00000     10.62409         0.303319      0.000000     -0.193917
      1.12656      2.73402      3.23029         0.056056     -0.197901     -0.078412
      1.12656     13.32158      3.23029         0.056056      0.197901     -0.078412
      6.04731     13.39904      9.96356         0.074510     -0.023874     -0.020410
      6.04731      2.65656      9.96356         0.074510      0.023874     -0.020410
      0.92733     10.60433     10.29623        -0.026804     -0.004979     -0.059246
      0.92733      5.45127     10.29623        -0.026804      0.004979     -0.059246
      7.89088      2.66210      3.08594        -0.059032     -0.011053     -0.167751
      7.89088     13.39350      3.08594        -0.059032      0.011053     -0.167751
      5.31876      0.00000      7.23855        -0.035549      0.000000     -0.211491
      1.47141      8.02780      7.21271         0.006463      0.000000      0.058443
      0.47403      8.02780      8.49769        -0.041628      0.000000      0.070550
      7.27081     10.49299      4.20647        -0.042118      0.007292     -0.005533
      7.27081      5.56261      4.20647        -0.042118     -0.007292     -0.005533
      8.63496     10.26713      4.99168         0.023493     -0.051400     -0.093762
      8.63496      5.78847      4.99168         0.023493      0.051400     -0.093762
      2.23643     13.91034      8.11748        -0.050854      0.009524      0.009896
      2.23643      2.14526      8.11748        -0.050854     -0.009524      0.009896
      0.79933     14.23161      8.71704         0.059299     -0.095600      0.009362
      0.79933      1.82399      8.71704         0.059299      0.095600      0.009362
      7.16704      9.96733      8.88387         0.015599      0.031750     -0.010602
      7.16704      6.08827      8.88387         0.015599     -0.031750     -0.010602
      5.59804      9.89349      8.89659         0.123700      0.090640     -0.009625
      5.59804      6.16211      8.89659         0.123700     -0.090640     -0.009625
      1.36048      9.94272      4.49248        -0.027290      0.011761     -0.050547
      1.36048      6.11288      4.49248        -0.027290     -0.011761     -0.050547
      1.53006     11.36399      5.10362         0.010631      0.033050     -0.113697
      1.53006      4.69161      5.10362         0.010631     -0.033050     -0.113697
      2.70582      8.02780      3.10276        -0.135340      0.000000      0.171310
      4.14442      8.02780      2.54414        -0.183790      0.000000     -0.039689
      5.05146      8.02780     11.34020        -0.056524      0.000000     -0.005105
      6.00888      8.02780     10.08458         0.055288      0.000000      0.033863
      5.20379      0.00000      8.19621         0.139625      0.000000      0.156819
     -0.49700      0.00000     11.56272        -0.112403      0.000000      0.161413
      5.36711      0.00000      9.98996         0.043814      0.000000      0.100562
      0.72188      0.00000     10.58428        -0.427394      0.000000     -0.128251
      2.09545      2.77903      3.35271        -0.106103      0.120847     -0.315113
      2.09545     13.27657      3.35271        -0.106103     -0.120847     -0.315113
      0.97327      1.97229      2.60660        -0.000306      0.061420      0.226094
      0.97327     14.08331      2.60660        -0.000306     -0.061420      0.226094
      5.55603     13.10311     10.74529        -0.031881     -0.080461      0.071417
      5.55603      2.95249     10.74529        -0.031881      0.080461      0.071417
      6.29936     14.36334     10.11340        -0.230568     -0.015205     -0.158866
      6.29936      1.69226     10.11340        -0.230568      0.015205     -0.158866
      0.03911     10.27679     10.55026         0.023692     -0.112959     -0.066243
      0.03911      5.77881     10.55026         0.023692      0.112959     -0.066243
      1.53892      9.81178     10.43240        -0.097400      0.129819     -0.011720
      1.53892      6.24382     10.43240        -0.097400     -0.129819     -0.011720
      8.35466      1.80669      2.97019         0.007923     -0.059662     -0.010736
      8.35466     14.24891      2.97019         0.007923      0.059662     -0.010736
      7.27808      2.70176      2.25089         0.047515      0.030161      0.192467
      7.27808     13.35384      2.25089         0.047515     -0.030161      0.192467
      6.21477      0.00000      5.87594         0.203999      0.000000     -0.442570
      4.40323      0.00000      6.86514         0.001877      0.000000     -0.024610
 -----------------------------------------------------------------------------------
    total drift:                                0.003581      0.000000      0.068377


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.4095682108 eV

  energy  without entropy=     -666.3444939052  energy(sigma->0) =     -666.37703106
 
 d Force = 0.3679664E-01[ 0.120E-01, 0.616E-01]  d Energy = 0.3610740E-01 0.689E-03
 d Force = 0.1180844E+03[ 0.119E+03, 0.118E+03]  d Ewald  = 0.1180844E+03-0.468E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5781350E-01  (-0.3596360E+01)
 number of electron     560.0000088 magnetization 
 augmentation part       34.5725579 magnetization 

  free energy =  -0.658182952793E+03  energy without entropy=  -0.658119871900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5102139E+00  (-0.6758859E+00)
 number of electron     560.0000088 magnetization 
 augmentation part       34.4156622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2916
  0.2916

  free energy =  -0.658693166690E+03  energy without entropy=  -0.658639796384E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2064759E+00  (-0.3814113E+00)
 number of electron     560.0000089 magnetization 
 augmentation part       34.8317078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3116
  0.4534  0.1698

  free energy =  -0.658486690805E+03  energy without entropy=  -0.658486069412E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2303301E+00  (-0.8951635E-01)
 number of electron     560.0000088 magnetization 
 augmentation part       34.5305473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4703
  0.6357  0.6357  0.1396

  free energy =  -0.658256360707E+03  energy without entropy=  -0.658188623242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2522840E-01  (-0.6406693E-01)
 number of electron     560.0000088 magnetization 
 augmentation part       34.5347802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4413
  0.9540  0.3366  0.3366  0.1380

  free energy =  -0.658281589111E+03  energy without entropy=  -0.658215236280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1975984E-01  (-0.7528835E-01)
 number of electron     560.0000088 magnetization 
 augmentation part       34.6272211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5548
  1.0385  1.0385  0.2789  0.2789  0.1392

  free energy =  -0.658261829271E+03  energy without entropy=  -0.658208323700E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2830153E-02  (-0.2688064E-01)
 number of electron     560.0000088 magnetization 
 augmentation part       34.5390396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7004
  1.9764  1.0471  0.4404  0.1394  0.2995  0.2995

  free energy =  -0.658258999118E+03  energy without entropy=  -0.658191074118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1104504E-01  (-0.7835548E-02)
 number of electron     560.0000088 magnetization 
 augmentation part       34.5557346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7532
  2.2753  1.0885  0.5986  0.5986  0.1393  0.2860  0.2860

  free energy =  -0.658247954076E+03  energy without entropy=  -0.658180815229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.2576874E-03  (-0.4326492E-03)
 number of electron     560.0000088 magnetization 
 augmentation part       34.5557346 magnetization 

  free energy =  -0.658247696389E+03  energy without entropy=  -0.658181420410E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3631       2 -39.2380       3 -38.5307       4 -38.5307       5 -39.1190
       6 -37.6479       7 -37.3624       8 -37.3624       9 -42.0008      10 -42.0008
      11 -44.9198      12 -44.9198      13 -45.0879      14 -44.5162      15 -44.8504
      16 -44.8504      17 -99.9007      18 -99.9007      19-100.1125      20-100.1125
      21 -96.2219      22 -96.2219      23 -96.2606      24 -96.2606      25 -97.3670
      26 -98.4812      27 -97.0108      28 -97.0108      29 -98.5012      30 -96.3050
      31 -96.0549      32 -96.0549      33 -79.6545      34 -79.6545      35 -79.6254
      36 -79.6254      37 -79.7241      38 -79.7241      39 -79.8646      40 -79.8646
      41 -79.9121      42 -79.9121      43 -79.8651      44 -79.8651      45 -78.9325
      46 -78.9325      47 -79.4426      48 -79.4426      49 -79.6779      50 -78.3140
      51 -78.3140      52 -79.9296      53 -79.9296      54 -80.4525      55 -80.4525
      56 -78.7100      57 -78.7100      58 -77.6044      59 -75.9449      60 -75.9449
      61 -76.0942      62 -76.0942      63 -75.8826      64 -75.8826      65 -75.9276
      66 -75.9276      67 -75.9181      68 -75.9181      69 -76.1676      70 -76.1676
      71 -75.9576      72 -75.9576      73 -75.9806      74 -75.9806      75 -80.8108
      76 -79.7770      77 -81.9643      78 -78.3776      79 -78.3776      80 -80.9873
      81 -80.9873      82 -81.2330      83 -81.2330      84 -77.6284      85 -77.6284
      86 -79.4949      87 -42.4724      88 -43.1722      89 -41.1516      90 -41.1516
      91 -42.4740      92 -42.4740      93 -42.2946      94 -42.2946      95 -43.5691
      96 -43.5691      97 -43.8540      98 -43.8540      99 -43.9645     100 -43.9645
     101 -42.0869     102 -42.0869     103 -42.6053     104 -42.6053     105 -41.6706
     106 -41.3226     107 -44.6105     108 -44.0314     109 -43.8952     110 -45.7976
     111 -44.6663     112 -45.6905     113 -42.1743     114 -42.1743     115 -41.6215
     116 -41.6215     117 -45.0052     118 -45.0052     119 -43.9759     120 -43.9759
     121 -44.8597     122 -44.8597     123 -44.1278     124 -44.1278     125 -41.5065
     126 -41.5065     127 -40.1742     128 -40.1742     129 -41.6171     130 -42.6783
 
 
 
 E-fermi :  -2.1621     XC(G=0):  -4.2130     alpha+bet : -3.1975

 Fermi energy:        -2.1620758693

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9638      2.00000
      2     -31.8294      2.00000
      3     -31.2479      2.00000
      4     -31.2478      2.00000
      5     -30.3705      2.00000
      6     -30.0996      2.00000
      7     -30.0989      2.00000
      8     -30.0807      2.00000
      9     -28.5693      2.00000
     10     -28.5609      2.00000
     11     -28.2623      2.00000
     12     -28.2567      2.00000
     13     -26.6038      2.00000
     14     -25.7124      2.00000
     15     -25.7100      2.00000
     16     -25.6452      2.00000
     17     -25.5814      2.00000
     18     -25.3860      2.00000
     19     -25.1103      2.00000
     20     -25.0817      2.00000
     21     -24.6853      2.00000
     22     -24.6830      2.00000
     23     -24.5770      2.00000
     24     -24.5740      2.00000
     25     -24.5720      2.00000
     26     -24.5701      2.00000
     27     -24.5363      2.00000
     28     -24.5291      2.00000
     29     -24.4266      2.00000
     30     -24.3358      2.00000
     31     -24.2627      2.00000
     32     -24.2443      2.00000
     33     -24.2221      2.00000
     34     -24.1507      2.00000
     35     -24.0709      2.00000
     36     -24.0701      2.00000
     37     -24.0463      2.00000
     38     -24.0282      2.00000
     39     -23.9970      2.00000
     40     -23.9644      2.00000
     41     -23.7561      2.00000
     42     -23.4188      2.00000
     43     -23.4153      2.00000
     44     -23.0003      2.00000
     45     -22.9967      2.00000
     46     -22.9221      2.00000
     47     -22.9215      2.00000
     48     -22.3450      2.00000
     49     -22.2611      2.00000
     50     -22.2588      2.00000
     51     -20.7538      2.00000
     52     -20.7496      2.00000
     53     -20.5956      2.00000
     54     -20.5925      2.00000
     55     -20.5032      2.00000
     56     -20.5025      2.00000
     57     -20.4210      2.00000
     58     -20.4160      2.00000
     59     -20.2581      2.00000
     60     -20.2573      2.00000
     61     -20.0474      2.00000
     62     -20.0438      2.00000
     63     -18.5248      2.00000
     64     -17.9981      2.00000
     65     -16.9972      2.00000
     66     -16.6376      2.00000
     67     -16.5710      2.00000
     68     -15.9960      2.00000
     69     -15.9279      2.00000
     70     -15.8430      2.00000
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     87     -14.0728      2.00000
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    276      -2.2950      1.99983
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    300       2.0582      0.00000
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    303       2.2495      0.00000
    304       2.3752      0.00000
    305       2.3981      0.00000
    306       2.4433      0.00000
    307       2.5363      0.00000
    308       2.5421      0.00000
    309       2.5938      0.00000
    310       2.7212      0.00000
    311       2.7357      0.00000
    312       2.8092      0.00000
    313       2.8299      0.00000
    314       2.8349      0.00000
    315       2.8886      0.00000
    316       2.9297      0.00000
    317       2.9433      0.00000
    318       2.9443      0.00000
    319       3.0044      0.00000
    320       3.1015      0.00000
    321       3.1257      0.00000
    322       3.1600      0.00000
    323       3.1945      0.00000
    324       3.2393      0.00000
    325       3.2532      0.00000
    326       3.2734      0.00000
    327       3.3248      0.00000
    328       3.3753      0.00000
    329       3.3788      0.00000
    330       3.4507      0.00000
    331       3.4810      0.00000
    332       3.4957      0.00000
    333       3.5136      0.00000
    334       3.5797      0.00000
    335       3.5924      0.00000
    336       3.6443      0.00000
    337       3.6444      0.00000
    338       3.7531      0.00000
    339       3.7758      0.00000
    340       3.7897      0.00000
    341       3.7946      0.00000
    342       3.8578      0.00000
    343       3.8686      0.00000
    344       3.9187      0.00000
    345       3.9471      0.00000
    346       4.0313      0.00000
    347       4.0344      0.00000
    348       4.0695      0.00000
    349       4.0815      0.00000
    350       4.1215      0.00000
    351       4.1300      0.00000
    352       4.2319      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.299  -0.000  -0.001   0.003  -0.000  -0.001   0.002
 -0.299  -1.862  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.000  -0.000 -17.265  -0.000  -0.000 -17.001  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.283  -0.002  -0.000 -17.017  -0.002
  0.003   0.004  -0.000  -0.002 -17.288  -0.000  -0.002 -17.022
 -0.000  -0.000 -17.001  -0.000  -0.000 -16.733  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.017  -0.002  -0.000 -16.749  -0.002
  0.002   0.004  -0.000  -0.002 -17.022  -0.000  -0.002 -16.754
 -0.000  -0.000   0.003   0.000  -0.000   0.003   0.000  -0.000
 -0.000  -0.000  -0.001  -0.000   0.000  -0.001  -0.000   0.000
 -0.003  -0.001   0.000  -0.002  -0.002   0.000  -0.002  -0.002
 -0.002  -0.000   0.000   0.004  -0.001   0.000   0.003  -0.001
 -0.009  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.031   0.068   0.000   0.031  -0.069   0.000   0.000   0.002   0.001   0.006
 -0.006   0.199   0.000   0.099  -0.207   0.000  -0.079   0.165   0.000   0.000  -0.011  -0.010  -0.022
  0.000   0.000   4.274   0.000   0.000  -2.123   0.000   0.000  -0.082   0.081   0.000   0.000   0.000
 -0.031   0.099   0.000   2.729  -0.320   0.000  -0.790   0.291   0.000   0.000  -0.010  -0.024  -0.049
  0.068  -0.207   0.000  -0.320   2.445   0.000   0.291  -0.559   0.000   0.000   0.028  -0.013   0.007
  0.000   0.000  -2.123   0.000   0.000   1.990   0.000   0.000   0.068  -0.069   0.000   0.000   0.000
  0.031  -0.079   0.000  -0.790   0.291   0.000   0.862  -0.264   0.000   0.000   0.012   0.016   0.043
 -0.069   0.165   0.000   0.291  -0.559   0.000  -0.264   0.681   0.000   0.000  -0.021   0.013  -0.013
  0.000   0.000  -0.082   0.000   0.000   0.068   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.081   0.000   0.000  -0.069   0.000   0.000  -0.003   0.010   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.010   0.028   0.000   0.012  -0.021   0.000   0.000   0.002  -0.000   0.002
  0.001  -0.010   0.000  -0.024  -0.013   0.000   0.016   0.013   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.022   0.000  -0.049   0.007   0.000   0.043  -0.013   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196132
  Edisp (eV):   -8.27706

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   90111.80699 88557.65308************     0.00000    -0.00000    70.35798
  Hartree 99156.84206 98370.20625-87053.68416     0.00000    -0.00000   137.17646
  E(xc)   -2500.03860 -2504.10205 -2503.97235    -0.00000    -0.00000     0.67907
  Local  ************************179797.54996     0.00000    -0.00000  -208.82989
  n-local  -660.72514  -676.75515  -677.13536    -0.00000     0.00000    -7.87773
  augment   147.33375   160.94633   161.89405     0.00000    -0.00000    -1.16239
  Kinetic 10075.52777 10309.43853 10279.61746     0.00000    -0.00000     6.30410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.53261    -9.22018    -7.34104    -0.00000     0.00000     0.27366
  -------------------------------------------------------------------------------------
  Total      -3.48364    -0.18270   -10.52098     0.00000     0.00000    -3.07875
  in kB      -1.51483    -0.07944    -4.57497     0.00000     0.00000    -1.33877
  external pressure =       -2.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.158E+03 -.156E-11 0.883E+03   -.157E+03 -.299E-12 -.883E+03   -.177E+01 0.000E+00 0.805E+00   0.320E+00 0.123E-11 -.360E+00
   -.146E+03 -.521E-11 -.462E+02   0.145E+03 -.169E-11 0.429E+02   0.535E+00 0.000E+00 0.357E+01   0.423E-01 0.151E-12 -.424E+00
   0.714E+02 -.626E+02 0.158E+03   -.714E+02 0.622E+02 -.160E+03   -.800E-01 0.436E+00 0.279E+01   0.509E-01 -.650E-01 -.210E+00
   0.714E+02 0.626E+02 0.158E+03   -.714E+02 -.622E+02 -.160E+03   -.800E-01 -.436E+00 0.279E+01   0.509E-01 0.650E-01 -.210E+00
   -.117E+03 0.850E-13 0.249E+02   0.118E+03 -.191E-12 -.266E+02   -.539E+00 0.000E+00 0.184E+01   -.292E-01 -.211E-12 -.231E+00
   0.152E+03 -.567E-13 0.101E+04   -.149E+03 0.127E-12 -.101E+04   -.270E+01 0.000E+00 0.125E+01   -.308E+00 -.122E-11 0.301E-02
   -.662E+02 -.935E+02 0.840E+03   0.676E+02 0.935E+02 -.842E+03   -.749E+00 -.111E+00 0.242E+01   -.452E+00 0.165E+00 -.335E+00
   -.662E+02 0.935E+02 0.840E+03   0.676E+02 -.935E+02 -.842E+03   -.749E+00 0.111E+00 0.242E+01   -.452E+00 -.165E+00 -.335E+00
   -.638E+00 -.332E+01 0.873E+02   0.570E-01 0.315E+01 -.890E+02   0.616E+00 0.116E+00 0.195E+01   -.600E-03 -.326E-01 -.147E+00
   -.638E+00 0.332E+01 0.873E+02   0.570E-01 -.315E+01 -.890E+02   0.616E+00 -.116E+00 0.195E+01   -.600E-03 0.326E-01 -.147E+00
   0.102E+02 0.102E+02 -.215E+03   -.106E+02 -.940E+01 0.214E+03   0.561E+00 -.714E+00 0.764E+00   -.125E-01 0.514E-01 -.590E-01
   0.102E+02 -.102E+02 -.215E+03   -.106E+02 0.940E+01 0.214E+03   0.561E+00 0.714E+00 0.764E+00   -.125E-01 -.514E-01 -.590E-01
   0.824E+01 0.645E-12 -.219E+03   -.788E+01 -.794E-12 0.218E+03   -.429E+00 0.000E+00 0.104E+01   -.216E-02 -.902E-13 -.237E-01
   0.248E+02 -.350E-12 -.281E+03   -.253E+02 -.209E-12 0.279E+03   0.662E+00 0.000E+00 0.183E+01   0.476E-01 0.194E-12 -.989E-01
   -.212E+00 -.178E+02 -.171E+03   0.951E+00 0.172E+02 0.171E+03   -.895E+00 0.473E+00 -.679E+00   0.749E-02 0.237E-01 -.452E-01
   -.212E+00 0.178E+02 -.171E+03   0.951E+00 -.172E+02 0.171E+03   -.895E+00 -.473E+00 -.679E+00   0.749E-02 -.237E-01 -.452E-01
   0.859E+01 0.274E+02 -.338E+03   -.549E+01 -.282E+02 0.331E+03   -.274E+01 0.756E+00 0.751E+01   -.702E-02 0.435E-01 -.159E+00
   0.859E+01 -.274E+02 -.338E+03   -.549E+01 0.282E+02 0.331E+03   -.274E+01 -.756E+00 0.751E+01   -.702E-02 -.435E-01 -.159E+00
   0.271E+02 -.696E+01 -.379E+03   -.251E+02 0.917E+01 0.377E+03   -.213E+01 -.205E+01 0.206E+01   0.518E-01 0.119E+00 -.267E+00
   0.271E+02 0.696E+01 -.379E+03   -.251E+02 -.917E+01 0.377E+03   -.213E+01 0.205E+01 0.206E+01   0.518E-01 -.119E+00 -.267E+00
   0.120E+02 -.305E+01 0.728E+03   -.120E+02 0.363E+01 -.731E+03   0.121E+00 -.351E+00 0.435E+01   0.692E-01 -.151E-01 -.330E+00
   0.120E+02 0.305E+01 0.728E+03   -.120E+02 -.363E+01 -.731E+03   0.121E+00 0.351E+00 0.435E+01   0.692E-01 0.151E-01 -.330E+00
   -.131E+02 0.357E+02 0.679E+03   0.124E+02 -.352E+02 -.682E+03   0.574E+00 -.751E+00 0.263E+01   0.575E-01 0.183E+00 0.142E+00
   -.131E+02 -.357E+02 0.679E+03   0.124E+02 0.352E+02 -.682E+03   0.574E+00 0.751E+00 0.263E+01   0.575E-01 -.183E+00 0.142E+00
   0.102E+03 0.906E-12 0.143E+02   -.102E+03 -.714E-12 -.142E+02   -.103E+00 0.000E+00 0.238E+00   -.448E-01 0.249E-12 -.387E+00
   -.327E+02 -.302E-11 -.745E+03   0.333E+02 -.122E-11 0.745E+03   -.567E+00 0.000E+00 -.187E+00   -.138E+00 0.549E-12 -.150E+00
   -.333E+02 -.934E+02 -.182E+03   0.335E+02 0.933E+02 0.181E+03   -.128E+00 0.222E+00 0.126E+01   0.518E-02 0.208E-01 -.158E+00
   -.333E+02 0.934E+02 -.182E+03   0.335E+02 -.933E+02 0.181E+03   -.128E+00 -.222E+00 0.126E+01   0.518E-02 -.208E-01 -.158E+00
   0.543E+02 -.959E-12 0.210E+03   -.530E+02 -.198E-11 -.214E+03   -.150E+01 0.000E+00 0.458E+01   0.436E-01 -.111E-11 -.127E+00
   0.218E+02 -.643E-11 0.657E+03   -.223E+02 0.128E-12 -.658E+03   0.407E+00 0.000E+00 0.874E+00   -.379E-01 -.107E-11 -.151E+00
   0.468E+00 -.634E+02 0.326E+03   -.105E+01 0.634E+02 -.327E+03   0.455E+00 0.429E-01 0.914E+00   0.683E-01 0.503E-01 -.269E+00
   0.468E+00 0.634E+02 0.326E+03   -.105E+01 -.634E+02 -.327E+03   0.455E+00 -.429E-01 0.914E+00   0.683E-01 -.503E-01 -.269E+00
   -.432E+01 -.190E+03 -.838E+03   0.382E+01 0.214E+03 0.872E+03   0.380E+00 -.251E+02 -.344E+02   0.517E-01 0.153E+00 -.156E+00
   -.432E+01 0.190E+03 -.838E+03   0.382E+01 -.214E+03 0.872E+03   0.380E+00 0.251E+02 -.344E+02   0.517E-01 -.153E+00 -.156E+00
   -.485E+02 0.271E+03 -.599E+03   0.508E+02 -.306E+03 0.617E+03   -.228E+01 0.346E+02 -.180E+02   -.302E-01 0.713E-01 -.167E+00
   -.485E+02 -.271E+03 -.599E+03   0.508E+02 0.306E+03 0.617E+03   -.228E+01 -.346E+02 -.180E+02   -.302E-01 -.713E-01 -.167E+00
   0.249E+03 0.346E+01 -.259E+03   -.289E+03 0.214E+01 0.246E+03   0.395E+02 -.576E+01 0.132E+02   0.763E-02 0.240E-01 -.150E+00
   0.249E+03 -.346E+01 -.259E+03   -.289E+03 -.214E+01 0.246E+03   0.395E+02 0.576E+01 0.132E+02   0.763E-02 -.240E-01 -.150E+00
   -.550E+02 -.168E+03 -.626E+03   0.663E+02 0.191E+03 0.644E+03   -.113E+02 -.230E+02 -.181E+02   -.201E-01 0.247E-01 -.109E+00
   -.550E+02 0.168E+03 -.626E+03   0.663E+02 -.191E+03 0.644E+03   -.113E+02 0.230E+02 -.181E+02   -.201E-01 -.247E-01 -.109E+00
   -.605E+02 0.197E+03 -.535E+03   0.732E+02 -.233E+03 0.542E+03   -.128E+02 0.360E+02 -.641E+01   0.152E+00 0.127E+00 -.385E+00
   -.605E+02 -.197E+03 -.535E+03   0.732E+02 0.233E+03 0.542E+03   -.128E+02 -.360E+02 -.641E+01   0.152E+00 -.127E+00 -.385E+00
   0.264E+03 0.988E+01 -.261E+03   -.304E+03 -.142E+02 0.243E+03   0.403E+02 0.431E+01 0.186E+02   -.125E-01 0.105E+00 -.291E+00
   0.264E+03 -.988E+01 -.261E+03   -.304E+03 0.142E+02 0.243E+03   0.403E+02 -.431E+01 0.186E+02   -.125E-01 -.105E+00 -.291E+00
   -.136E+03 -.156E+02 0.826E+02   0.162E+03 0.191E+02 -.129E+03   -.266E+02 -.335E+01 0.473E+02   -.100E-01 0.110E-02 -.186E+00
   -.136E+03 0.156E+02 0.826E+02   0.162E+03 -.191E+02 -.129E+03   -.266E+02 0.335E+01 0.473E+02   -.100E-01 -.110E-02 -.186E+00
   -.158E+03 -.555E+02 0.112E+02   0.187E+03 0.664E+02 -.511E+02   -.281E+02 -.110E+02 0.404E+02   0.417E-01 0.588E-01 -.211E+00
   -.158E+03 0.555E+02 0.112E+02   0.187E+03 -.664E+02 -.511E+02   -.281E+02 0.110E+02 0.404E+02   0.417E-01 -.588E-01 -.211E+00
   0.105E+03 0.432E-12 -.534E+03   -.814E+02 -.689E-12 0.550E+03   -.237E+02 0.000E+00 -.161E+02   -.187E+00 0.371E-12 -.564E+00
   0.210E+02 0.783E+02 0.608E+01   -.216E+02 -.387E+02 -.217E+01   0.566E+00 -.395E+02 -.366E+01   0.440E-01 -.217E-01 -.313E+00
   0.210E+02 -.783E+02 0.608E+01   -.216E+02 0.387E+02 -.217E+01   0.566E+00 0.395E+02 -.366E+01   0.440E-01 0.217E-01 -.313E+00
   -.928E+02 -.500E+02 -.757E+03   0.108E+03 0.370E+02 0.787E+03   -.150E+02 0.129E+02 -.300E+02   -.418E-02 0.962E-01 -.991E-01
   -.928E+02 0.500E+02 -.757E+03   0.108E+03 -.370E+02 0.787E+03   -.150E+02 -.129E+02 -.300E+02   -.418E-02 -.962E-01 -.991E-01
   -.115E+03 0.191E+01 -.665E+03   0.115E+03 0.311E+02 0.673E+03   -.639E-02 -.331E+02 -.809E+01   0.403E-01 0.905E-01 -.140E+00
   -.115E+03 -.191E+01 -.665E+03   0.115E+03 -.311E+02 0.673E+03   -.639E-02 0.331E+02 -.809E+01   0.403E-01 -.905E-01 -.140E+00
   -.200E+02 0.368E+02 0.129E+03   0.965E+01 -.225E+02 -.164E+03   0.105E+02 -.141E+02 0.354E+02   -.504E-01 -.152E-01 -.322E+00
   -.200E+02 -.368E+02 0.129E+03   0.965E+01 0.225E+02 -.164E+03   0.105E+02 0.141E+02 0.354E+02   -.504E-01 0.152E-01 -.322E+00
   -.399E+01 0.212E-11 0.530E+03   -.110E+02 -.267E-12 -.572E+03   0.153E+02 0.000E+00 0.422E+02   -.109E+00 0.433E-12 -.221E+00
   -.756E+01 -.263E+03 0.866E+03   0.644E+01 0.306E+03 -.884E+03   0.122E+01 -.434E+02 0.188E+02   0.551E-01 0.278E+00 -.355E-01
   -.756E+01 0.263E+03 0.866E+03   0.644E+01 -.306E+03 -.884E+03   0.122E+01 0.434E+02 0.188E+02   0.551E-01 -.278E+00 -.355E-01
   -.152E+02 0.321E+03 0.688E+03   0.153E+02 -.366E+03 -.686E+03   -.194E+00 0.440E+02 -.172E+01   0.296E-01 0.394E+00 -.200E+00
   -.152E+02 -.321E+03 0.688E+03   0.153E+02 0.366E+03 -.686E+03   -.194E+00 -.440E+02 -.172E+01   0.296E-01 -.394E+00 -.200E+00
   -.220E+03 -.822E+02 0.979E+03   0.257E+03 0.940E+02 -.101E+04   -.375E+02 -.117E+02 0.295E+02   -.332E+00 0.398E-01 0.129E+00
   -.220E+03 0.822E+02 0.979E+03   0.257E+03 -.940E+02 -.101E+04   -.375E+02 0.117E+02 0.295E+02   -.332E+00 -.398E-01 0.129E+00
   0.252E+03 -.507E+02 0.915E+03   -.296E+03 0.610E+02 -.939E+03   0.429E+02 -.103E+02 0.235E+02   0.390E+00 0.508E-02 0.931E-01
   0.252E+03 0.507E+02 0.915E+03   -.296E+03 -.610E+02 -.939E+03   0.429E+02 0.103E+02 0.235E+02   0.390E+00 -.508E-02 0.931E-01
   0.377E+02 0.176E+03 0.987E+03   -.474E+02 -.204E+03 -.102E+04   0.991E+01 0.285E+02 0.360E+02   -.354E-01 0.491E-01 -.708E-01
   0.377E+02 -.176E+03 0.987E+03   -.474E+02 0.204E+03 -.102E+04   0.991E+01 -.285E+02 0.360E+02   -.354E-01 -.491E-01 -.708E-01
   -.227E+03 0.135E+03 0.613E+03   0.266E+03 -.144E+03 -.608E+03   -.392E+02 0.936E+01 -.473E+01   0.273E+00 0.174E+00 -.147E-01
   -.227E+03 -.135E+03 0.613E+03   0.266E+03 0.144E+03 -.608E+03   -.392E+02 -.936E+01 -.473E+01   0.273E+00 -.174E+00 -.147E-01
   -.907E+01 -.186E+03 0.263E+03   0.120E+02 0.209E+03 -.233E+03   -.306E+01 -.228E+02 -.297E+02   -.593E-02 -.111E+00 -.569E+00
   -.907E+01 0.186E+03 0.263E+03   0.120E+02 -.209E+03 -.233E+03   -.306E+01 0.228E+02 -.297E+02   -.593E-02 0.111E+00 -.569E+00
   0.160E+03 0.104E+03 0.297E+03   -.184E+03 -.110E+03 -.268E+03   0.240E+02 0.602E+01 -.295E+02   -.159E+00 0.102E+00 0.743E-01
   0.160E+03 -.104E+03 0.297E+03   -.184E+03 0.110E+03 -.268E+03   0.240E+02 -.602E+01 -.295E+02   -.159E+00 -.102E+00 0.743E-01
   0.129E+02 -.368E-12 -.838E+03   -.411E+02 -.643E-12 0.814E+03   0.277E+02 0.000E+00 0.238E+02   0.384E+00 0.855E-12 -.316E-01
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 -----------------------------------------------------------------------------------------------
   0.301E+02 -.451E-10 -.245E+03   0.426E-13 0.178E-12 0.114E-11   -.301E+02 0.000E+00 0.260E+03   0.141E+00 0.511E-11 -.151E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.24410      8.02780      1.09796        -0.069095      0.000000      0.209456
      4.93518      8.02780      5.55391        -0.116023      0.000000      0.049008
      5.36219     12.97641      4.18989         0.045326      0.020130     -0.059221
      5.36219      3.07919      4.18989         0.045326     -0.020130     -0.059221
      0.59458      0.00000      5.23536         0.150153      0.000000     -0.043202
      2.96854      0.00000      0.54271        -0.070826      0.000000      0.018426
      2.67228      5.38092      1.50490         0.099387      0.092490      0.013151
      2.67228     10.67468      1.50490         0.099387     -0.092490      0.013151
      9.24791     11.83543      3.00332         0.048537     -0.042428      0.228346
      9.24791      4.22017      3.00332         0.048537      0.042428      0.228346
      1.07690     11.79788      8.65174         0.113933      0.077684     -0.157444
      1.07690      4.25772      8.65174         0.113933     -0.077684     -0.157444
      7.96948      0.00000      8.99904        -0.139175      0.000000      0.121397
      3.15524      8.02780      9.24456         0.088681      0.000000      0.008099
      5.73440     12.31776      8.23761        -0.119964     -0.006391     -0.016892
      5.73440      3.73784      8.23761        -0.119964      0.006391     -0.016892
      8.40914     13.34483      7.22320         0.357343     -0.023089     -0.073897
      8.40914      2.71077      7.22320         0.357343      0.023089     -0.073897
      3.61429     10.79843      7.61691        -0.190245      0.214979     -0.024941
      3.61429      5.25717      7.61691        -0.190245     -0.214979     -0.024941
      9.14776      5.35522      0.57036         0.095086      0.208785      0.537007
      9.14776     10.70038      0.57036         0.095086     -0.208785      0.537007
      4.79721      2.91416      0.78073        -0.028591     -0.039389     -0.096895
      4.79721     13.14144      0.78073        -0.028591      0.039389     -0.096895
      1.74223      8.02780      5.27450        -0.041725      0.000000     -0.008276
      8.15276      8.02780      9.36045        -0.120696      0.000000      0.154918
      2.98758     14.10026      6.39958         0.063385      0.070793      0.068881
      2.98758      1.95534      6.39958         0.063385     -0.070793      0.068881
      6.69319      0.00000      4.62663        -0.139797      0.000000      0.561747
      0.21752      0.00000      2.26412        -0.094095      0.000000     -0.114888
      5.58848      6.11294      3.40991        -0.056735      0.005771     -0.050508
      5.58848      9.94266      3.40991        -0.056735     -0.005771     -0.050508
      3.83840     11.75011      8.77939        -0.053047     -0.167598      0.049892
      3.83840      4.30549      8.77939        -0.053047      0.167598      0.049892
      8.83263     12.12009      8.00386        -0.019335     -0.012534      0.129021
      8.83263      3.93551      8.00386        -0.019335      0.012534      0.129021
      6.92646     13.31439      7.07782        -0.014570     -0.124479     -0.056716
      6.92646      2.74121      7.07782        -0.014570      0.124479     -0.056716
      8.72352     14.53531      8.14697         0.014829     -0.112127     -0.039511
      8.72352      1.52029      8.14697         0.014829      0.112127     -0.039511
      3.97560      9.41007      8.06991         0.030367      0.081331      0.033590
      3.97560      6.64553      8.06991         0.030367     -0.081331      0.033590
      2.16453     10.83994      7.27976         0.058277      0.081554      0.035598
      2.16453      5.21566      7.27976         0.058277     -0.081554      0.035598
      9.13035     13.48455      5.98871        -0.131523      0.110082      0.107797
      9.13035      2.57105      5.98871        -0.131523     -0.110082      0.107797
      4.53296     11.18562      6.54258         0.077320      0.012239      0.115046
      4.53296      4.86998      6.54258         0.077320     -0.012239      0.115046
      1.42334      8.02780      8.23220        -0.181941      0.000000      0.124117
      8.06757     10.96111      4.62114         0.045731      0.061379     -0.047021
      8.06757      5.09449      4.62114         0.045731     -0.061379     -0.047021
      1.62087     13.72547      8.93594        -0.083897     -0.005541      0.003034
      1.62087      2.33013      8.93594        -0.083897      0.005541      0.003034
      6.35731     10.52781      8.94986         0.018606      0.054679      0.036611
      6.35731      5.52779      8.94986         0.018606     -0.054679      0.036611
      1.24998     10.90875      4.28564         0.072313      0.142374      0.031072
      1.24998      5.14685      4.28564         0.072313     -0.142374      0.031072
      3.19740      8.02780      2.26725         0.212203      0.000000     -0.148739
      4.66794      4.30544      0.27734         0.186380     -0.388085      0.132616
      4.66794     11.75016      0.27734         0.186380      0.388085      0.132616
      9.19282      3.89772      0.94357         0.008073     -0.460994     -0.083022
      9.19282     12.15788      0.94357         0.008073      0.460994     -0.083022
      0.72137      5.70181     -0.23304         0.096888      0.150700     -0.248266
      0.72137     10.35379     -0.23304         0.096888     -0.150700     -0.248266
      7.88627      5.74473     -0.05870         0.002343      0.024859     -0.048056
      7.88627     10.31087     -0.05870         0.002343     -0.024859     -0.048056
      4.40806      1.94971     -0.27562         0.131034      0.260176      0.209869
      4.40806     14.10589     -0.27562         0.131034     -0.260176      0.209869
      6.20271      2.63668      1.21514        -0.328954      0.072925     -0.104179
      6.20271     13.41892      1.21514        -0.328954     -0.072925     -0.104179
      9.27216      6.00911      1.98894        -0.078061      0.024798     -0.273409
      9.27216     10.04649      1.98894        -0.078061     -0.024798     -0.273409
      3.88249      2.72457      1.98920        -0.074002      0.019347      0.074889
      3.88249     13.33103      1.98920        -0.074002     -0.019347      0.074889
      5.05419      8.02780     10.37380        -0.067924      0.000000     -0.036650
      6.32769      0.00000     10.01589         0.434264      0.000000      0.139346
     -0.25936      0.00000     10.63136        -0.237725      0.000000     -0.204439
      1.13358      2.71921      3.24266        -0.074677     -0.103608     -0.057909
      1.13358     13.33639      3.24266        -0.074677      0.103608     -0.057909
      6.04880     13.39869      9.96299         0.060935     -0.033712     -0.047137
      6.04880      2.65691      9.96299         0.060935      0.033712     -0.047137
      0.92418     10.60191     10.29059         0.098303      0.052934     -0.096766
      0.92418      5.45369     10.29059         0.098303     -0.052934     -0.096766
      7.89476      2.65797      3.08263         0.056635     -0.143351     -0.120267
      7.89476     13.39763      3.08263         0.056635      0.143351     -0.120267
      5.32452      0.00000      7.25000        -0.047059      0.000000     -0.156520
      1.46947      8.02780      7.22160         0.023812      0.000000     -0.086742
      0.47197      8.02780      8.50300         0.116659      0.000000      0.045759
      7.27473     10.49169      4.19837        -0.027044      0.037027      0.003720
      7.27473      5.56391      4.19837        -0.027044     -0.037027      0.003720
      8.63933     10.25917      4.97617         0.022456     -0.028094     -0.093027
      8.63933      5.79643      4.97617         0.022456      0.028094     -0.093027
      2.23464     13.91844      8.11625        -0.014924      0.005719     -0.020982
      2.23464      2.13716      8.11625        -0.014924     -0.005719     -0.020982
      0.79900     14.23671      8.71466         0.024203     -0.093464      0.007668
      0.79900      1.81889      8.71466         0.024203      0.093464      0.007668
      7.16949      9.97332      8.89285         0.028790      0.012142     -0.019377
      7.16949      6.08228      8.89285         0.028790     -0.012142     -0.019377
      5.59997      9.89543      8.89606         0.110424      0.042105     -0.004798
      5.59997      6.16017      8.89606         0.110424     -0.042105     -0.004798
      1.35850      9.94712      4.48685        -0.004949     -0.082199     -0.013537
      1.35850      6.10848      4.48685        -0.004949      0.082199     -0.013537
      1.52962     11.36724      5.10061         0.017253      0.031505     -0.106651
      1.52962      4.68836      5.10061         0.017253     -0.031505     -0.106651
      2.70055      8.02780      3.10395        -0.146551      0.000000      0.206878
      4.14150      8.02780      2.54740        -0.226013      0.000000     -0.042815
      5.04507      8.02780     11.34823        -0.052599      0.000000     -0.028051
      6.01213      8.02780     10.09710         0.013839      0.000000      0.048429
      5.20379      0.00000      8.20852         0.133991      0.000000      0.070160
     -0.50345      0.00000     11.56901        -0.054992      0.000000      0.115552
      5.36146      0.00000      9.99568        -0.021671      0.000000      0.114466
      0.71195      0.00000     10.58576         0.031059      0.000000     -0.099558
      2.10354      2.78410      3.32424         0.041445      0.126108     -0.305015
      2.10354     13.27150      3.32424         0.041445     -0.126108     -0.305015
      0.97533      1.96599      2.61352        -0.020111     -0.013580      0.170854
      0.97533     14.08961      2.61352        -0.020111      0.013580      0.170854
      5.56528     13.11112     10.75323        -0.018763     -0.072421      0.041368
      5.56528      2.94448     10.75323        -0.018763      0.072421      0.041368
      6.29839     14.36595     10.09812        -0.243079     -0.032601     -0.118736
      6.29839      1.68965     10.09812        -0.243079      0.032601     -0.118736
      0.03977     10.26974     10.53986        -0.111027     -0.154574     -0.034635
      0.03977      5.78586     10.53986        -0.111027      0.154574     -0.034635
      1.53867      9.81257     10.42701        -0.080467      0.116474     -0.006825
      1.53867      6.24303     10.42701        -0.080467     -0.116474     -0.006825
      8.35897      1.79760      2.97404        -0.074430      0.083036     -0.014369
      8.35897     14.25800      2.97404        -0.074430     -0.083036     -0.014369
      7.28510      2.69632      2.24980         0.018089      0.018470      0.138188
      7.28510     13.35928      2.24980         0.018089     -0.018470      0.138188
      6.22267      0.00000      5.88957         0.208551      0.000000     -0.479326
      4.41130      0.00000      6.86842         0.024097      0.000000      0.005031
 -----------------------------------------------------------------------------------
    total drift:                                0.060133     -0.000000      0.003332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.5247609187 eV

  energy  without entropy=     -666.4584849394  energy(sigma->0) =     -666.49162293
 
 d Force = 0.1154943E+00[ 0.892E-01, 0.142E+00]  d Energy = 0.1151927E+00 0.302E-03
 d Force = 0.9812055E+02[ 0.986E+02, 0.977E+02]  d Ewald  = 0.9812034E+02 0.213E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.115193  1 .order   -0.115494   -0.141771   -0.089218
  (g-gl).g = 0.399E+00      g.g   = 0.519E+00  gl.gl    = 0.472E+00
 g(Force)  = 0.519E+00   g(Stress)= 0.000E+00 ortho     = 0.507E-01
 gamma     =   0.84515
 trial     =   0.25246
 opt step  =   0.68105  (harmonic =   0.68105) maximal distance =0.06588547
 next E    =  -666.600794   (d E  =  -0.19123)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1063578E+00  (-0.1034742E+02)
 number of electron     560.0000050 magnetization 
 augmentation part       34.5604383 magnetization 

  free energy =  -0.658141596296E+03  energy without entropy=  -0.658079058334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8566817E+00  (-0.1282925E+01)
 number of electron     560.0000051 magnetization 
 augmentation part       34.4329394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3929
  0.3929

  free energy =  -0.658998278009E+03  energy without entropy=  -0.658945189944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1882572E+00  (-0.6728610E+00)
 number of electron     560.0000050 magnetization 
 augmentation part       34.8485963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3985
  0.5430  0.2540

  free energy =  -0.658810020823E+03  energy without entropy=  -0.658810020815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4596244E+00  (-0.6308395E-01)
 number of electron     560.0000050 magnetization 
 augmentation part       34.5821985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5899
  0.7752  0.7752  0.2194

  free energy =  -0.658350396426E+03  energy without entropy=  -0.658289599430E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1478499E+00  (-0.2070874E+00)
 number of electron     560.0000049 magnetization 
 augmentation part       34.4053945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4699
  0.9636  0.3521  0.3521  0.2120

  free energy =  -0.658498246352E+03  energy without entropy=  -0.658441942896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1435227E+00  (-0.2514854E+00)
 number of electron     560.0000050 magnetization 
 augmentation part       34.6724656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6036
  1.1098  1.1098  0.2824  0.2824  0.2335

  free energy =  -0.658354723688E+03  energy without entropy=  -0.658305646700E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4328457E-02  (-0.7107418E-01)
 number of electron     560.0000050 magnetization 
 augmentation part       34.4396554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6711
  1.6896  1.1054  0.4006  0.4006  0.2153  0.2153

  free energy =  -0.658359052145E+03  energy without entropy=  -0.658281734009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2945415E-01  (-0.1547612E-01)
 number of electron     560.0000050 magnetization 
 augmentation part       34.5657710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.2366  1.0539  0.8647  0.4066  0.4066  0.2179  0.2179

  free energy =  -0.658329597997E+03  energy without entropy=  -0.658262947008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1859461E-02  (-0.3045782E-02)
 number of electron     560.0000050 magnetization 
 augmentation part       34.5327038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  2.3542  0.9407  0.9407  0.6311  0.3867  0.3867  0.2171  0.2171

  free energy =  -0.658331457458E+03  energy without entropy=  -0.658257289574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.5411351E-03  (-0.4466898E-02)
 number of electron     560.0000050 magnetization 
 augmentation part       34.5877818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.4009  1.0765  1.0765  0.7779  0.3926  0.3926  0.2162  0.2162  0.3090

  free energy =  -0.658330916323E+03  energy without entropy=  -0.658269515660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.2343946E-02  (-0.1480394E-02)
 number of electron     560.0000050 magnetization 
 augmentation part       34.5732891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8363
  2.4775  1.3833  1.3833  0.7972  0.7972  0.3890  0.3890  0.2163  0.2163  0.3141

  free energy =  -0.658328572378E+03  energy without entropy=  -0.658262849386E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(  12)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3970293E-03  (-0.4502346E-03)
 number of electron     560.0000050 magnetization 
 augmentation part       34.5732891 magnetization 

  free energy =  -0.658328969407E+03  energy without entropy=  -0.658264439986E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4050       2 -39.2497       3 -38.4884       4 -38.4884       5 -39.0935
       6 -37.6537       7 -37.3960       8 -37.3960       9 -42.0427      10 -42.0427
      11 -44.8864      12 -44.8864      13 -45.1152      14 -44.5676      15 -44.8188
      16 -44.8188      17 -99.8517      18 -99.8517      19-100.1274      20-100.1274
      21 -96.2921      22 -96.2921      23 -96.2396      24 -96.2396      25 -97.3515
      26 -98.4812      27 -96.9686      28 -96.9686      29 -98.4943      30 -96.2983
      31 -96.0715      32 -96.0715      33 -79.6369      34 -79.6369      35 -79.5484
      36 -79.5484      37 -79.7023      38 -79.7023      39 -79.8125      40 -79.8125
      41 -79.9674      42 -79.9674      43 -79.8862      44 -79.8862      45 -78.8881
      46 -78.8881      47 -79.4365      48 -79.4365      49 -79.7196      50 -78.3155
      51 -78.3155      52 -79.9131      53 -79.9131      54 -80.4290      55 -80.4290
      56 -78.7228      57 -78.7228      58 -77.6410      59 -75.9762      60 -75.9762
      61 -76.1138      62 -76.1138      63 -75.9068      64 -75.9068      65 -75.9463
      66 -75.9463      67 -75.9328      68 -75.9328      69 -76.1697      70 -76.1697
      71 -76.1334      72 -76.1334      73 -75.8559      74 -75.8559      75 -80.8022
      76 -79.7870      77 -81.9321      78 -78.3369      79 -78.3369      80 -80.9323
      81 -80.9323      82 -81.2178      83 -81.2178      84 -77.6594      85 -77.6594
      86 -79.4813      87 -42.5794      88 -43.1339      89 -41.1490      90 -41.1490
      91 -42.4597      92 -42.4597      93 -42.2918      94 -42.2918      95 -43.5645
      96 -43.5645      97 -43.8618      98 -43.8618      99 -43.9848     100 -43.9848
     101 -42.1572     102 -42.1572     103 -42.6136     104 -42.6136     105 -41.7214
     106 -41.3406     107 -44.5925     108 -43.9824     109 -43.8520     110 -45.7529
     111 -44.7031     112 -45.8750     113 -42.0647     114 -42.0647     115 -41.6345
     116 -41.6345     117 -44.9423     118 -44.9423     119 -43.9297     120 -43.9297
     121 -44.8995     122 -44.8995     123 -44.1402     124 -44.1402     125 -41.4518
     126 -41.4518     127 -40.2638     128 -40.2638     129 -41.5992     130 -42.6341
 
 
 
 E-fermi :  -2.1730     XC(G=0):  -4.2155     alpha+bet : -3.1975

 Fermi energy:        -2.1730453123

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9758      2.00000
      2     -31.8028      2.00000
      3     -31.2057      2.00000
      4     -31.2056      2.00000
      5     -30.3744      2.00000
      6     -30.1327      2.00000
      7     -30.1320      2.00000
      8     -30.1236      2.00000
      9     -28.6054      2.00000
     10     -28.5965      2.00000
     11     -28.2259      2.00000
     12     -28.2204      2.00000
     13     -26.6286      2.00000
     14     -25.7273      2.00000
     15     -25.7248      2.00000
     16     -25.5871      2.00000
     17     -25.5175      2.00000
     18     -25.3597      2.00000
     19     -25.1038      2.00000
     20     -25.0743      2.00000
     21     -24.6614      2.00000
     22     -24.6591      2.00000
     23     -24.5977      2.00000
     24     -24.5889      2.00000
     25     -24.5870      2.00000
     26     -24.5863      2.00000
     27     -24.5364      2.00000
     28     -24.5291      2.00000
     29     -24.4854      2.00000
     30     -24.4034      2.00000
     31     -24.2462      2.00000
     32     -24.2343      2.00000
     33     -24.2034      2.00000
     34     -24.1909      2.00000
     35     -24.0420      2.00000
     36     -24.0411      2.00000
     37     -23.9784      2.00000
     38     -23.9417      2.00000
     39     -23.9392      2.00000
     40     -23.9277      2.00000
     41     -23.7679      2.00000
     42     -23.4422      2.00000
     43     -23.4388      2.00000
     44     -22.9810      2.00000
     45     -22.9773      2.00000
     46     -22.9179      2.00000
     47     -22.9174      2.00000
     48     -22.3787      2.00000
     49     -22.2728      2.00000
     50     -22.2705      2.00000
     51     -20.7204      2.00000
     52     -20.7174      2.00000
     53     -20.5858      2.00000
     54     -20.5855      2.00000
     55     -20.5655      2.00000
     56     -20.5615      2.00000
     57     -20.5160      2.00000
     58     -20.5111      2.00000
     59     -20.1819      2.00000
     60     -20.1789      2.00000
     61     -20.0294      2.00000
     62     -20.0286      2.00000
     63     -18.5088      2.00000
     64     -17.9943      2.00000
     65     -16.9776      2.00000
     66     -16.5949      2.00000
     67     -16.5268      2.00000
     68     -15.9899      2.00000
     69     -15.9431      2.00000
     70     -15.8575      2.00000
     71     -15.5278      2.00000
     72     -15.3246      2.00000
     73     -15.2734      2.00000
     74     -15.2682      2.00000
     75     -15.2637      2.00000
     76     -15.1852      2.00000
     77     -14.7328      2.00000
     78     -14.7289      2.00000
     79     -14.6958      2.00000
     80     -14.6922      2.00000
     81     -14.6778      2.00000
     82     -14.6703      2.00000
     83     -14.5986      2.00000
     84     -14.3718      2.00000
     85     -14.2819      2.00000
     86     -14.1784      2.00000
     87     -14.0669      2.00000
     88     -13.9507      2.00000
     89     -13.8482      2.00000
     90     -13.8411      2.00000
     91     -13.7160      2.00000
     92     -13.7147      2.00000
     93     -13.6770      2.00000
     94     -13.6609      2.00000
     95     -13.6399      2.00000
     96     -13.6356      2.00000
     97     -13.6301      2.00000
     98     -13.6042      2.00000
     99     -13.5995      2.00000
    100     -13.5567      2.00000
    101     -13.4407      2.00000
    102     -13.4265      2.00000
    103     -13.3501      2.00000
    104     -13.2791      2.00000
    105     -13.0678      2.00000
    106     -13.0089      2.00000
    107     -12.3341      2.00000
    108     -12.2203      2.00000
    109     -12.1943      2.00000
    110     -12.1856      2.00000
    111     -12.1453      2.00000
    112     -12.0863      2.00000
    113     -11.9038      2.00000
    114     -11.7676      2.00000
    115     -11.7672      2.00000
    116     -11.6974      2.00000
    117     -11.5944      2.00000
    118     -11.5749      2.00000
    119     -11.5483      2.00000
    120     -11.3595      2.00000
    121     -11.3060      2.00000
    122     -11.1779      2.00000
    123     -11.1597      2.00000
    124     -11.1015      2.00000
    125     -11.0186      2.00000
    126     -10.9501      2.00000
    127     -10.8796      2.00000
    128     -10.8632      2.00000
    129     -10.8379      2.00000
    130     -10.7937      2.00000
    131     -10.7678      2.00000
    132     -10.7588      2.00000
    133     -10.5545      2.00000
    134     -10.5295      2.00000
    135     -10.5112      2.00000
    136     -10.5023      2.00000
    137     -10.2543      2.00000
    138     -10.1902      2.00000
    139     -10.1727      2.00000
    140     -10.1523      2.00000
    141     -10.1494      2.00000
    142     -10.0409      2.00000
    143      -9.9915      2.00000
    144      -9.7456      2.00000
    145      -9.5790      2.00000
    146      -9.5789      2.00000
    147      -9.5654      2.00000
    148      -9.5471      2.00000
    149      -9.0801      2.00000
    150      -9.0706      2.00000
    151      -8.7210      2.00000
    152      -8.6934      2.00000
    153      -8.6605      2.00000
    154      -8.6286      2.00000
    155      -8.6174      2.00000
    156      -8.5315      2.00000
    157      -8.4946      2.00000
    158      -8.4503      2.00000
    159      -8.4247      2.00000
    160      -8.3837      2.00000
    161      -8.3679      2.00000
    162      -8.2093      2.00000
    163      -8.2002      2.00000
    164      -8.1936      2.00000
    165      -8.1364      2.00000
    166      -8.1144      2.00000
    167      -8.0583      2.00000
    168      -8.0371      2.00000
    169      -8.0295      2.00000
    170      -8.0102      2.00000
    171      -7.9700      2.00000
    172      -7.9635      2.00000
    173      -7.9052      2.00000
    174      -7.8387      2.00000
    175      -7.8176      2.00000
    176      -7.7899      2.00000
    177      -7.7619      2.00000
    178      -7.7203      2.00000
    179      -7.6837      2.00000
    180      -7.6517      2.00000
    181      -7.6385      2.00000
    182      -7.6120      2.00000
    183      -7.5900      2.00000
    184      -7.5175      2.00000
    185      -7.5168      2.00000
    186      -7.4457      2.00000
    187      -7.4231      2.00000
    188      -7.3950      2.00000
    189      -7.3875      2.00000
    190      -7.3286      2.00000
    191      -7.3174      2.00000
    192      -7.3024      2.00000
    193      -7.3012      2.00000
    194      -7.2687      2.00000
    195      -7.2670      2.00000
    196      -7.2176      2.00000
    197      -7.1788      2.00000
    198      -7.1551      2.00000
    199      -7.0800      2.00000
    200      -6.6963      2.00000
    201      -6.5881      2.00000
    202      -6.5622      2.00000
    203      -6.5601      2.00000
    204      -6.4550      2.00000
    205      -6.4278      2.00000
    206      -6.3871      2.00000
    207      -6.3706      2.00000
    208      -6.3337      2.00000
    209      -6.2566      2.00000
    210      -6.2518      2.00000
    211      -6.1708      2.00000
    212      -6.1399      2.00000
    213      -6.0902      2.00000
    214      -6.0002      2.00000
    215      -5.9900      2.00000
    216      -5.9656      2.00000
    217      -5.9548      2.00000
    218      -5.8579      2.00000
    219      -5.8187      2.00000
    220      -5.7997      2.00000
    221      -5.7710      2.00000
    222      -5.6751      2.00000
    223      -5.6677      2.00000
    224      -5.6336      2.00000
    225      -5.5578      2.00000
    226      -5.3441      2.00000
    227      -5.3165      2.00000
    228      -5.2440      2.00000
    229      -5.1793      2.00000
    230      -5.1706      2.00000
    231      -5.0228      2.00000
    232      -4.9933      2.00000
    233      -4.9693      2.00000
    234      -4.9151      2.00000
    235      -4.8816      2.00000
    236      -4.8727      2.00000
    237      -4.8410      2.00000
    238      -4.7378      2.00000
    239      -4.6196      2.00000
    240      -4.5680      2.00000
    241      -4.5113      2.00000
    242      -4.5007      2.00000
    243      -4.4859      2.00000
    244      -4.4705      2.00000
    245      -4.4663      2.00000
    246      -4.4109      2.00000
    247      -4.3885      2.00000
    248      -4.3398      2.00000
    249      -4.3230      2.00000
    250      -4.2985      2.00000
    251      -4.2647      2.00000
    252      -4.2200      2.00000
    253      -4.1785      2.00000
    254      -4.1502      2.00000
    255      -4.1225      2.00000
    256      -4.1165      2.00000
    257      -4.1037      2.00000
    258      -4.0666      2.00000
    259      -4.0501      2.00000
    260      -4.0051      2.00000
    261      -3.9509      2.00000
    262      -3.9021      2.00000
    263      -3.8870      2.00000
    264      -3.8436      2.00000
    265      -3.7663      2.00000
    266      -3.7586      2.00000
    267      -3.7111      2.00000
    268      -3.6043      2.00000
    269      -2.6902      2.00000
    270      -2.6437      2.00000
    271      -2.3934      2.00000
    272      -2.3797      2.00000
    273      -2.3313      1.99999
    274      -2.3269      1.99999
    275      -2.2877      1.99882
    276      -2.2841      1.99832
    277      -2.2437      1.95429
    278      -2.2349      1.91960
    279      -2.2325      1.90754
    280      -2.2021      1.58935
    281      -2.1877      1.32091
    282      -1.2735      0.00000
    283      -0.5293      0.00000
    284      -0.1416      0.00000
    285       0.0950      0.00000
    286       0.3178      0.00000
    287       0.3232      0.00000
    288       0.5411      0.00000
    289       0.8173      0.00000
    290       1.1017      0.00000
    291       1.1191      0.00000
    292       1.1488      0.00000
    293       1.2447      0.00000
    294       1.5268      0.00000
    295       1.6954      0.00000
    296       1.7792      0.00000
    297       1.9932      0.00000
    298       2.0472      0.00000
    299       2.0739      0.00000
    300       2.0806      0.00000
    301       2.1673      0.00000
    302       2.1904      0.00000
    303       2.2428      0.00000
    304       2.3311      0.00000
    305       2.3343      0.00000
    306       2.4236      0.00000
    307       2.4418      0.00000
    308       2.5012      0.00000
    309       2.5618      0.00000
    310       2.6034      0.00000
    311       2.6177      0.00000
    312       2.6847      0.00000
    313       2.7528      0.00000
    314       2.8282      0.00000
    315       2.8416      0.00000
    316       2.9022      0.00000
    317       2.9893      0.00000
    318       3.0308      0.00000
    319       3.0393      0.00000
    320       3.1005      0.00000
    321       3.1448      0.00000
    322       3.1730      0.00000
    323       3.1889      0.00000
    324       3.2092      0.00000
    325       3.2344      0.00000
    326       3.3479      0.00000
    327       3.3774      0.00000
    328       3.4073      0.00000
    329       3.4327      0.00000
    330       3.4359      0.00000
    331       3.5445      0.00000
    332       3.5687      0.00000
    333       3.6063      0.00000
    334       3.6250      0.00000
    335       3.6780      0.00000
    336       3.7275      0.00000
    337       3.7497      0.00000
    338       3.7863      0.00000
    339       3.8039      0.00000
    340       3.8331      0.00000
    341       3.8742      0.00000
    342       3.8844      0.00000
    343       3.9340      0.00000
    344       3.9365      0.00000
    345       3.9994      0.00000
    346       4.0185      0.00000
    347       4.0570      0.00000
    348       4.0813      0.00000
    349       4.0961      0.00000
    350       4.0996      0.00000
    351       4.2378      0.00000
    352       4.2971      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9758      2.00000
      2     -31.8028      2.00000
      3     -31.2057      2.00000
      4     -31.2056      2.00000
      5     -30.3744      2.00000
      6     -30.1327      2.00000
      7     -30.1320      2.00000
      8     -30.1237      2.00000
      9     -28.6053      2.00000
     10     -28.5964      2.00000
     11     -28.2260      2.00000
     12     -28.2206      2.00000
     13     -26.6286      2.00000
     14     -25.7274      2.00000
     15     -25.7248      2.00000
     16     -25.5871      2.00000
     17     -25.5175      2.00000
     18     -25.3596      2.00000
     19     -25.1038      2.00000
     20     -25.0743      2.00000
     21     -24.6618      2.00000
     22     -24.6595      2.00000
     23     -24.5956      2.00000
     24     -24.5884      2.00000
     25     -24.5866      2.00000
     26     -24.5830      2.00000
     27     -24.5433      2.00000
     28     -24.5347      2.00000
     29     -24.4792      2.00000
     30     -24.3987      2.00000
     31     -24.2454      2.00000
     32     -24.2366      2.00000
     33     -24.2052      2.00000
     34     -24.1912      2.00000
     35     -24.0419      2.00000
     36     -24.0409      2.00000
     37     -23.9778      2.00000
     38     -23.9421      2.00000
     39     -23.9397      2.00000
     40     -23.9276      2.00000
     41     -23.7680      2.00000
     42     -23.4423      2.00000
     43     -23.4388      2.00000
     44     -22.9817      2.00000
     45     -22.9780      2.00000
     46     -22.9181      2.00000
     47     -22.9176      2.00000
     48     -22.3787      2.00000
     49     -22.2715      2.00000
     50     -22.2692      2.00000
     51     -20.7204      2.00000
     52     -20.7174      2.00000
     53     -20.5858      2.00000
     54     -20.5855      2.00000
     55     -20.5648      2.00000
     56     -20.5608      2.00000
     57     -20.5167      2.00000
     58     -20.5118      2.00000
     59     -20.1819      2.00000
     60     -20.1789      2.00000
     61     -20.0300      2.00000
     62     -20.0291      2.00000
     63     -18.5088      2.00000
     64     -17.9943      2.00000
     65     -16.9777      2.00000
     66     -16.5950      2.00000
     67     -16.5267      2.00000
     68     -15.9896      2.00000
     69     -15.9431      2.00000
     70     -15.8574      2.00000
     71     -15.5278      2.00000
     72     -15.3243      2.00000
     73     -15.2738      2.00000
     74     -15.2686      2.00000
     75     -15.2635      2.00000
     76     -15.1857      2.00000
     77     -14.7317      2.00000
     78     -14.7285      2.00000
     79     -14.6951      2.00000
     80     -14.6918      2.00000
     81     -14.6775      2.00000
     82     -14.6699      2.00000
     83     -14.5989      2.00000
     84     -14.3537      2.00000
     85     -14.3025      2.00000
     86     -14.1507      2.00000
     87     -14.0943      2.00000
     88     -13.9507      2.00000
     89     -13.8488      2.00000
     90     -13.8411      2.00000
     91     -13.7161      2.00000
     92     -13.7157      2.00000
     93     -13.6761      2.00000
     94     -13.6598      2.00000
     95     -13.6493      2.00000
     96     -13.6323      2.00000
     97     -13.6278      2.00000
     98     -13.6031      2.00000
     99     -13.5979      2.00000
    100     -13.5590      2.00000
    101     -13.4472      2.00000
    102     -13.4332      2.00000
    103     -13.3509      2.00000
    104     -13.2787      2.00000
    105     -13.0583      2.00000
    106     -12.9869      2.00000
    107     -12.3056      2.00000
    108     -12.2596      2.00000
    109     -12.2360      2.00000
    110     -12.1917      2.00000
    111     -12.1251      2.00000
    112     -12.0913      2.00000
    113     -11.9049      2.00000
    114     -11.7632      2.00000
    115     -11.7260      2.00000
    116     -11.6923      2.00000
    117     -11.6234      2.00000
    118     -11.5887      2.00000
    119     -11.5485      2.00000
    120     -11.3493      2.00000
    121     -11.3004      2.00000
    122     -11.1646      2.00000
    123     -11.1546      2.00000
    124     -11.1031      2.00000
    125     -10.9157      2.00000
    126     -10.8708      2.00000
    127     -10.8693      2.00000
    128     -10.8467      2.00000
    129     -10.8389      2.00000
    130     -10.7701      2.00000
    131     -10.7691      2.00000
    132     -10.7580      2.00000
    133     -10.7134      2.00000
    134     -10.6709      2.00000
    135     -10.5298      2.00000
    136     -10.5205      2.00000
    137     -10.2660      2.00000
    138     -10.1982      2.00000
    139     -10.1786      2.00000
    140     -10.1557      2.00000
    141     -10.1452      2.00000
    142     -10.0463      2.00000
    143      -9.9970      2.00000
    144      -9.7063      2.00000
    145      -9.5852      2.00000
    146      -9.5577      2.00000
    147      -9.5342      2.00000
    148      -9.5139      2.00000
    149      -9.0152      2.00000
    150      -9.0021      2.00000
    151      -8.7608      2.00000
    152      -8.7280      2.00000
    153      -8.6858      2.00000
    154      -8.6286      2.00000
    155      -8.6123      2.00000
    156      -8.5567      2.00000
    157      -8.5497      2.00000
    158      -8.4640      2.00000
    159      -8.4470      2.00000
    160      -8.3818      2.00000
    161      -8.3661      2.00000
    162      -8.2213      2.00000
    163      -8.2079      2.00000
    164      -8.1681      2.00000
    165      -8.0892      2.00000
    166      -8.0796      2.00000
    167      -8.0350      2.00000
    168      -8.0307      2.00000
    169      -8.0084      2.00000
    170      -8.0026      2.00000
    171      -7.9695      2.00000
    172      -7.9512      2.00000
    173      -7.9022      2.00000
    174      -7.8381      2.00000
    175      -7.8157      2.00000
    176      -7.7781      2.00000
    177      -7.7504      2.00000
    178      -7.7434      2.00000
    179      -7.7264      2.00000
    180      -7.6578      2.00000
    181      -7.6259      2.00000
    182      -7.6124      2.00000
    183      -7.5803      2.00000
    184      -7.5228      2.00000
    185      -7.5128      2.00000
    186      -7.4357      2.00000
    187      -7.4323      2.00000
    188      -7.3926      2.00000
    189      -7.3685      2.00000
    190      -7.3351      2.00000
    191      -7.3264      2.00000
    192      -7.3093      2.00000
    193      -7.3024      2.00000
    194      -7.2719      2.00000
    195      -7.2641      2.00000
    196      -7.2142      2.00000
    197      -7.1790      2.00000
    198      -7.1601      2.00000
    199      -7.0888      2.00000
    200      -6.6871      2.00000
    201      -6.5756      2.00000
    202      -6.5751      2.00000
    203      -6.5693      2.00000
    204      -6.4691      2.00000
    205      -6.4562      2.00000
    206      -6.4093      2.00000
    207      -6.3816      2.00000
    208      -6.3032      2.00000
    209      -6.2456      2.00000
    210      -6.2261      2.00000
    211      -6.1967      2.00000
    212      -6.1259      2.00000
    213      -6.1032      2.00000
    214      -6.0012      2.00000
    215      -5.9969      2.00000
    216      -5.9556      2.00000
    217      -5.9482      2.00000
    218      -5.8578      2.00000
    219      -5.8289      2.00000
    220      -5.7963      2.00000
    221      -5.7654      2.00000
    222      -5.6738      2.00000
    223      -5.6689      2.00000
    224      -5.6270      2.00000
    225      -5.5670      2.00000
    226      -5.3505      2.00000
    227      -5.3081      2.00000
    228      -5.2461      2.00000
    229      -5.1741      2.00000
    230      -5.1717      2.00000
    231      -5.0319      2.00000
    232      -4.9879      2.00000
    233      -4.9556      2.00000
    234      -4.9363      2.00000
    235      -4.8770      2.00000
    236      -4.8684      2.00000
    237      -4.8547      2.00000
    238      -4.7393      2.00000
    239      -4.6340      2.00000
    240      -4.5496      2.00000
    241      -4.5190      2.00000
    242      -4.5095      2.00000
    243      -4.4967      2.00000
    244      -4.4852      2.00000
    245      -4.4577      2.00000
    246      -4.4416      2.00000
    247      -4.3922      2.00000
    248      -4.3431      2.00000
    249      -4.3041      2.00000
    250      -4.2953      2.00000
    251      -4.2489      2.00000
    252      -4.2323      2.00000
    253      -4.1815      2.00000
    254      -4.1582      2.00000
    255      -4.1157      2.00000
    256      -4.1065      2.00000
    257      -4.1056      2.00000
    258      -4.0813      2.00000
    259      -4.0257      2.00000
    260      -3.9926      2.00000
    261      -3.9916      2.00000
    262      -3.9090      2.00000
    263      -3.8981      2.00000
    264      -3.8391      2.00000
    265      -3.7646      2.00000
    266      -3.7616      2.00000
    267      -3.7067      2.00000
    268      -3.6026      2.00000
    269      -2.6904      2.00000
    270      -2.6438      2.00000
    271      -2.3823      2.00000
    272      -2.3678      2.00000
    273      -2.3246      1.99998
    274      -2.3195      1.99997
    275      -2.2918      1.99922
    276      -2.2913      1.99918
    277      -2.2412      1.94627
    278      -2.2337      1.91354
    279      -2.2112      1.71965
    280      -2.1945      1.45679
    281      -2.1346      0.27660
    282      -0.9847      0.00000
    283      -0.6899      0.00000
    284      -0.3726      0.00000
    285      -0.2636      0.00000
    286       0.0749      0.00000
    287       0.6657      0.00000
    288       0.8397      0.00000
    289       0.9432      0.00000
    290       0.9977      0.00000
    291       1.1112      0.00000
    292       1.1863      0.00000
    293       1.5706      0.00000
    294       1.6221      0.00000
    295       1.6420      0.00000
    296       1.7232      0.00000
    297       1.7425      0.00000
    298       1.8631      0.00000
    299       1.9302      0.00000
    300       2.0748      0.00000
    301       2.1316      0.00000
    302       2.2537      0.00000
    303       2.2646      0.00000
    304       2.4003      0.00000
    305       2.4087      0.00000
    306       2.4453      0.00000
    307       2.5613      0.00000
    308       2.5670      0.00000
    309       2.5971      0.00000
    310       2.7456      0.00000
    311       2.7522      0.00000
    312       2.8270      0.00000
    313       2.8487      0.00000
    314       2.8490      0.00000
    315       2.9077      0.00000
    316       2.9508      0.00000
    317       2.9521      0.00000
    318       2.9873      0.00000
    319       3.0248      0.00000
    320       3.1235      0.00000
    321       3.1329      0.00000
    322       3.1745      0.00000
    323       3.2144      0.00000
    324       3.2445      0.00000
    325       3.2738      0.00000
    326       3.2880      0.00000
    327       3.3238      0.00000
    328       3.3861      0.00000
    329       3.4022      0.00000
    330       3.4504      0.00000
    331       3.4898      0.00000
    332       3.5017      0.00000
    333       3.5372      0.00000
    334       3.5905      0.00000
    335       3.5950      0.00000
    336       3.6467      0.00000
    337       3.6790      0.00000
    338       3.7557      0.00000
    339       3.7888      0.00000
    340       3.7942      0.00000
    341       3.8066      0.00000
    342       3.8935      0.00000
    343       3.9104      0.00000
    344       3.9383      0.00000
    345       3.9569      0.00000
    346       4.0207      0.00000
    347       4.0652      0.00000
    348       4.0815      0.00000
    349       4.1128      0.00000
    350       4.1385      0.00000
    351       4.1399      0.00000
    352       4.2544      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.308  -0.000  -0.001   0.002  -0.000  -0.001   0.002
 -0.308  -1.857  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.000  -0.000 -17.277  -0.000   0.000 -17.012  -0.000   0.000
 -0.001  -0.002  -0.000 -17.294  -0.002  -0.000 -17.028  -0.002
  0.002   0.004   0.000  -0.002 -17.299   0.000  -0.002 -17.033
 -0.000  -0.000 -17.012  -0.000   0.000 -16.744  -0.000   0.000
 -0.001  -0.002  -0.000 -17.028  -0.002  -0.000 -16.760  -0.002
  0.002   0.004   0.000  -0.002 -17.033   0.000  -0.002 -16.765
  0.000   0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000  -0.001  -0.000  -0.000  -0.001  -0.000  -0.000
 -0.003  -0.001   0.000  -0.002  -0.002   0.000  -0.002  -0.002
 -0.002  -0.000  -0.000   0.003  -0.001  -0.000   0.003  -0.001
 -0.009  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.034   0.065   0.000   0.034  -0.066   0.000   0.000   0.002   0.001   0.006
 -0.006   0.203   0.000   0.108  -0.204   0.000  -0.086   0.163   0.000   0.000  -0.011  -0.011  -0.023
  0.000   0.000   4.310   0.000   0.000  -2.159   0.000   0.000  -0.082   0.085   0.000   0.000   0.000
 -0.034   0.108   0.000   2.745  -0.358   0.000  -0.807   0.324   0.000   0.000  -0.010  -0.024  -0.049
  0.065  -0.204   0.000  -0.358   2.441   0.000   0.324  -0.560   0.000   0.000   0.027  -0.012   0.009
  0.000   0.000  -2.159   0.000   0.000   2.025   0.000   0.000   0.069  -0.072   0.000   0.000   0.000
  0.034  -0.086   0.000  -0.807   0.324   0.000   0.877  -0.291   0.000   0.000   0.013   0.016   0.043
 -0.066   0.163   0.000   0.324  -0.560   0.000  -0.291   0.685   0.000   0.000  -0.021   0.012  -0.014
  0.000   0.000  -0.082   0.000   0.000   0.069   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.085   0.000   0.000  -0.072   0.000   0.000  -0.004   0.010   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.010   0.027   0.000   0.013  -0.021   0.000   0.000   0.002  -0.000   0.002
  0.001  -0.011   0.000  -0.024  -0.012   0.000   0.016   0.012   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.023   0.000  -0.049   0.009   0.000   0.043  -0.014   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196141
  Edisp (eV):   -8.26434

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89968.25524 88406.00215************    -0.00000    -0.00000    76.27566
  Hartree 99023.05480 98223.77371-86927.76785    -0.00000    -0.00000   132.48226
  E(xc)   -2499.93779 -2503.99846 -2503.90412     0.00000     0.00000     0.60513
  Local  ************************179546.62681     0.00000    -0.00000  -211.06074
  n-local  -661.94388  -677.12491  -678.23024    -0.00000    -0.00000    -6.48273
  augment   147.59647   161.05311   161.89768     0.00000    -0.00000    -0.90915
  Kinetic 10078.05462 10309.34520 10279.80612     0.00000     0.00000     7.93480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.52385    -9.27241    -7.38483    -0.00000     0.00000     0.24784
  -------------------------------------------------------------------------------------
  Total      -3.26999     2.01254    -9.79033     0.00000     0.00000    -0.90693
  in kB      -1.42193     0.87514    -4.25725     0.00000     0.00000    -0.39437
  external pressure =       -1.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+03 -.850E-13 0.879E+03   -.157E+03 0.420E-12 -.880E+03   -.171E+01 0.000E+00 0.884E+00   -.249E+00 0.164E-12 0.244E+00
   -.145E+03 -.159E-11 -.459E+02   0.144E+03 -.223E-11 0.420E+02   0.500E+00 0.000E+00 0.358E+01   -.290E-01 0.453E-12 0.163E+00
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   -.768E+02 -.542E+01 0.384E+02   0.852E+02 0.445E+01 -.385E+02   -.827E+01 0.873E+00 -.154E+00   0.179E-01 0.951E-02 0.582E-02
   0.377E+01 0.627E+02 0.120E+03   -.526E+01 -.687E+02 -.125E+03   0.144E+01 0.577E+01 0.500E+01   0.139E-01 -.168E-01 0.100E-01
   0.377E+01 -.627E+02 0.120E+03   -.526E+01 0.687E+02 -.125E+03   0.144E+01 -.577E+01 0.500E+01   0.139E-01 0.168E-01 0.100E-01
   0.445E+02 0.241E+02 -.210E+03   -.486E+02 -.267E+02 0.217E+03   0.408E+01 0.254E+01 -.694E+01   -.287E-02 -.656E-02 0.195E-02
   0.445E+02 -.241E+02 -.210E+03   -.486E+02 0.267E+02 0.217E+03   0.408E+01 -.254E+01 -.694E+01   -.287E-02 0.656E-02 0.195E-02
   -.888E+01 -.469E+02 -.145E+03   0.104E+02 0.536E+02 0.145E+03   -.182E+01 -.675E+01 -.684E+00   -.101E-02 -.254E-02 0.274E-02
   -.888E+01 0.469E+02 -.145E+03   0.104E+02 -.536E+02 0.145E+03   -.182E+01 0.675E+01 -.684E+00   -.101E-02 0.254E-02 0.274E-02
   0.770E+02 0.264E+02 -.158E+03   -.850E+02 -.295E+02 0.160E+03   0.766E+01 0.287E+01 -.213E+01   0.209E-01 -.149E-01 0.368E-03
   0.770E+02 -.264E+02 -.158E+03   -.850E+02 0.295E+02 0.160E+03   0.766E+01 -.287E+01 -.213E+01   0.209E-01 0.149E-01 0.368E-03
   -.416E+02 0.573E+02 -.153E+03   0.459E+02 -.625E+02 0.154E+03   -.443E+01 0.543E+01 -.103E+01   0.123E-01 -.259E-01 0.115E-02
   -.416E+02 -.573E+02 -.153E+03   0.459E+02 0.625E+02 0.154E+03   -.443E+01 -.543E+01 -.103E+01   0.123E-01 0.259E-01 0.115E-02
   -.292E+02 0.807E+02 0.713E+02   0.326E+02 -.873E+02 -.721E+02   -.366E+01 0.686E+01 0.696E+00   -.112E-01 -.145E-01 0.966E-02
   -.292E+02 -.807E+02 0.713E+02   0.326E+02 0.873E+02 -.721E+02   -.366E+01 -.686E+01 0.696E+00   -.112E-01 0.145E-01 0.966E-02
   0.186E+02 0.134E+02 0.119E+03   -.224E+02 -.131E+02 -.124E+03   0.373E+01 -.313E+00 0.521E+01   -.388E-01 -.220E-01 0.162E-02
   0.186E+02 -.134E+02 0.119E+03   -.224E+02 0.131E+02 -.124E+03   0.373E+01 0.313E+00 0.521E+01   -.388E-01 0.220E-01 0.162E-02
   0.128E+02 -.460E-13 -.294E+02   -.140E+02 -.199E-12 0.327E+02   0.135E+01 0.000E+00 -.384E+01   -.127E-02 -.573E-13 0.355E-02
   0.749E+02 0.152E-12 -.155E+02   -.820E+02 -.137E-12 0.123E+02   0.716E+01 0.000E+00 0.331E+01   0.394E-03 -.276E-13 0.526E-02
 -----------------------------------------------------------------------------------------------
   0.337E+02 0.581E-11 -.261E+03   -.165E-11 -.698E-13 0.444E-13   -.337E+02 0.000E+00 0.255E+03   -.661E-01 0.616E-12 0.578E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.23048      8.02780      1.10790        -0.070059      0.000000      0.178562
      4.92553      8.02780      5.54487        -0.115612      0.000000      0.061835
      5.36955     12.98240      4.18263         0.018508      0.024440     -0.057912
      5.36955      3.07320      4.18263         0.018508     -0.024440     -0.057912
      0.60112      0.00000      5.21298         0.173115      0.000000     -0.025078
      2.94070      0.00000      0.51050        -0.059687      0.000000      0.036935
      2.67343      5.38812      1.49218         0.102328      0.068604     -0.005082
      2.67343     10.66748      1.49218         0.102328     -0.068604     -0.005082
      9.25785     11.84369      2.98888         0.056699      0.057887      0.296269
      9.25785      4.21191      2.98888         0.056699     -0.057887      0.296269
      1.08192     11.80373      8.64588         0.090016      0.103342     -0.117962
      1.08192      4.25187      8.64588         0.090016     -0.103342     -0.117962
      7.95418      0.00000      9.00331         0.012320      0.000000      0.019508
      3.15937      8.02780      9.25011         0.195753      0.000000     -0.103605
      5.71299     12.31466      8.23041        -0.073371      0.036820     -0.007583
      5.71299      3.74094      8.23041        -0.073371     -0.036820     -0.007583
      8.40272     13.33580      7.22584         0.562042     -0.116508      0.036809
      8.40272      2.71980      7.22584         0.562042      0.116508      0.036809
      3.60961     10.79551      7.62747        -0.068646      0.540988     -0.162531
      3.60961      5.26009      7.62747        -0.068646     -0.540988     -0.162531
      9.14724      5.36771      0.58069         0.062342     -0.231266     -0.248015
      9.14724     10.68789      0.58069         0.062342      0.231266     -0.248015
      4.80226      2.90969      0.77078        -0.538774     -0.185179      0.825112
      4.80226     13.14591      0.77078        -0.538774      0.185179      0.825112
      1.72985      8.02780      5.28320        -0.045704      0.000000     -0.035079
      8.15229      8.02780      9.40192        -0.084721      0.000000      0.146677
      3.00195     14.10558      6.40353         0.059719      0.069623      0.088590
      3.00195      1.95002      6.40353         0.059719     -0.069623      0.088590
      6.69214      0.00000      4.64104        -0.140784      0.000000      0.619380
      0.21230      0.00000      2.24400        -0.136195      0.000000     -0.107540
      5.58218      6.11194      3.40825        -0.041639      0.005576     -0.046023
      5.58218      9.94366      3.40825        -0.041639     -0.005576     -0.046023
      3.82226     11.73633      8.80063        -0.090231     -0.148281      0.068094
      3.82226      4.31927      8.80063        -0.090231      0.148281      0.068094
      8.83480     12.11099      8.01061        -0.094292      0.093239      0.016073
      8.83480      3.94461      8.01061        -0.094292     -0.093239      0.016073
      6.92523     13.30319      7.07745        -0.201942     -0.193730     -0.075861
      6.92523      2.75241      7.07745        -0.201942      0.193730     -0.075861
      8.70829     14.52378      8.15093         0.021850      0.085303      0.085303
      8.70829      1.53182      8.15093         0.021850     -0.085303      0.085303
      3.97885      9.41287      8.06429         0.038701     -0.268157      0.125201
      3.97885      6.64273      8.06429         0.038701      0.268157      0.125201
      2.16300     10.83425      7.28059         0.087113      0.071297     -0.027248
      2.16300      5.22135      7.28059         0.087113     -0.071297     -0.027248
      9.12922     13.48049      5.99481        -0.128414      0.091317      0.086194
      9.12922      2.57511      5.99481        -0.128414     -0.091317      0.086194
      4.54359     11.20747      6.56770        -0.067099     -0.054962      0.205649
      4.54359      4.84813      6.56770        -0.067099      0.054962      0.205649
      1.42644      8.02780      8.24004        -0.488422      0.000000      0.474318
      8.07811     10.95652      4.60518         0.014060     -0.022103     -0.072069
      8.07811      5.09908      4.60518         0.014060      0.022103     -0.072069
      1.61888     13.73384      8.92985        -0.092036     -0.020449      0.061970
      1.61888      2.32176      8.92985        -0.092036      0.020449      0.061970
      6.35765     10.53049      8.95128         0.016588      0.164270      0.048708
      6.35765      5.52511      8.95128         0.016588     -0.164270      0.048708
      1.25922     10.91331      4.27822         0.031221      0.312819     -0.068816
      1.25922      5.14229      4.27822         0.031221     -0.312819     -0.068816
      3.19099      8.02780      2.27222         0.297865      0.000000     -0.197051
      4.67877      4.29663      0.28142         0.144025      0.028604     -0.039761
      4.67877     11.75897      0.28142         0.144025     -0.028604     -0.039761
      9.19482      3.89028      0.93783         0.034990      0.228060     -0.042648
      9.19482     12.16532      0.93783         0.034990     -0.228060     -0.042648
      0.71759      5.71759     -0.23841        -0.241088      0.062780      0.125967
      0.71759     10.33801     -0.23841        -0.241088     -0.062780      0.125967
      7.87829      5.75363     -0.05065         0.367900     -0.068150      0.237090
      7.87829     10.30197     -0.05065         0.367900      0.068150      0.237090
      4.40484      1.95373     -0.27726         0.003477     -0.026595     -0.129831
      4.40484     14.10187     -0.27726         0.003477      0.026595     -0.129831
      6.19161      2.61894      1.21880        -0.054431      0.035375     -0.027916
      6.19161     13.43666      1.21880        -0.054431     -0.035375     -0.027916
      9.27480      6.01189      1.99181        -0.047179      0.043053     -0.149535
      9.27480     10.04371      1.99181        -0.047179     -0.043053     -0.149535
      3.86761      2.72268      1.99664         0.245561      0.098706     -0.399254
      3.86761     13.33292      1.99664         0.245561     -0.098706     -0.399254
      5.05469      8.02780     10.38669        -0.047440      0.000000     -0.042147
      6.31602      0.00000     10.02115         0.542354      0.000000      0.114428
     -0.25883      0.00000     10.64371        -1.232096      0.000000     -0.204543
      1.14551      2.69406      3.26367        -0.068631      0.063978     -0.006215
      1.14551     13.36154      3.26367        -0.068631     -0.063978     -0.006215
      6.05135     13.39809      9.96203         0.033118     -0.038016     -0.073194
      6.05135      2.65751      9.96203         0.033118      0.038016     -0.073194
      0.91882     10.59780     10.28100         0.367466      0.101275     -0.152629
      0.91882      5.45780     10.28100         0.367466     -0.101275     -0.152629
      7.90136      2.65097      3.07701         0.251881     -0.361806     -0.027380
      7.90136     13.40463      3.07701         0.251881      0.361806     -0.027380
      5.33429      0.00000      7.26943        -0.074539      0.000000     -0.073201
      1.46617      8.02780      7.23668         0.062121      0.000000     -0.348838
      0.46846      8.02780      8.51202         0.365401      0.000000      0.003966
      7.28139     10.48947      4.18463        -0.000038      0.087778      0.019270
      7.28139      5.56613      4.18463        -0.000038     -0.087778      0.019270
      8.64676     10.24566      4.94984         0.016843      0.018082     -0.094837
      8.64676      5.80994      4.94984         0.016843     -0.018082     -0.094837
      2.23159     13.93218      8.11417         0.047391     -0.000066     -0.073967
      2.23159      2.12342      8.11417         0.047391      0.000066     -0.073967
      0.79842     14.24537      8.71064        -0.033486     -0.089863      0.004366
      0.79842      1.81023      8.71064        -0.033486      0.089863      0.004366
      7.17367      9.98347      8.90810         0.046723     -0.016612     -0.033046
      7.17367      6.07213      8.90810         0.046723      0.016612     -0.033046
      5.60323      9.89873      8.89515         0.089580     -0.041661      0.003171
      5.60323      6.15687      8.89515         0.089580      0.041661      0.003171
      1.35514      9.95458      4.47727         0.030703     -0.241576      0.048683
      1.35514      6.10102      4.47727         0.030703      0.241576      0.048683
      1.52888     11.37276      5.09551         0.028157      0.028380     -0.099686
      1.52888      4.68284      5.09551         0.028157     -0.028380     -0.099686
      2.69161      8.02780      3.10597        -0.164099      0.000000      0.266734
      4.13654      8.02780      2.55294        -0.294930      0.000000     -0.048229
      5.03423      8.02780     11.36185        -0.027836      0.000000     -0.072939
      6.01764      8.02780     10.11835        -0.059016      0.000000      0.068741
      5.20380      0.00000      8.22943         0.128720      0.000000     -0.079230
     -0.51439      0.00000     11.57968         0.046543      0.000000      0.033611
      5.35187      0.00000     10.00541        -0.132657      0.000000      0.139264
      0.69509      0.00000     10.58828         0.887838      0.000000     -0.067406
      2.11727      2.79270      3.27589         0.081733      0.118538     -0.306799
      2.11727     13.26290      3.27589         0.081733     -0.118538     -0.306799
      0.97882      1.95530      2.62525        -0.060166     -0.137054      0.081632
      0.97882     14.10030      2.62525        -0.060166      0.137054      0.081632
      5.58097     13.12471     10.76672         0.015001     -0.050473     -0.029011
      5.58097      2.93089     10.76672         0.015001      0.050473     -0.029011
      6.29675     14.37037     10.07218        -0.269430     -0.082267     -0.051374
      6.29675      1.68523     10.07218        -0.269430      0.082267     -0.051374
      0.04090     10.25778     10.52222        -0.346691     -0.233605      0.015811
      0.04090      5.79782     10.52222        -0.346691      0.233605      0.015811
      1.53825      9.81392     10.41784        -0.128641      0.193013     -0.008515
      1.53825      6.24168     10.41784        -0.128641     -0.193013     -0.008515
      8.36627      1.78217      2.98058        -0.209737      0.323890     -0.028765
      8.36627     14.27343      2.98058        -0.209737     -0.323890     -0.028765
      7.29703      2.68708      2.24794        -0.021301     -0.006581      0.047852
      7.29703     13.36852      2.24794        -0.021301      0.006581      0.047852
      6.23606      0.00000      5.91272         0.217636      0.000000     -0.545640
      4.42500      0.00000      6.87398         0.067181      0.000000      0.057873
 -----------------------------------------------------------------------------------
    total drift:                               -0.016302      0.000000      0.014350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.5933062286 eV

  energy  without entropy=     -666.5287768073  energy(sigma->0) =     -666.56104152
 
 d Force = 0.6931490E-01[-0.128E-01, 0.151E+00]  d Energy = 0.6854531E-01 0.770E-03
 d Force = 0.1685837E+03[ 0.170E+03, 0.167E+03]  d Ewald  = 0.1685871E+03-0.347E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2688108E-01  (-0.3347839E+01)
 number of electron     560.0000057 magnetization 
 augmentation part       34.5937190 magnetization 

  free energy =  -0.658355453456E+03  energy without entropy=  -0.658294811402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1708562E+00  (-0.1779510E+00)
 number of electron     560.0000058 magnetization 
 augmentation part       34.3905914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1852
  0.1852

  free energy =  -0.658526309657E+03  energy without entropy=  -0.658466729815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6781508E-01  (-0.1962528E+00)
 number of electron     560.0000056 magnetization 
 augmentation part       34.6349964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4537
  0.8077  0.0998

  free energy =  -0.658458494573E+03  energy without entropy=  -0.658407317863E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5175340E-02  (-0.4204424E-01)
 number of electron     560.0000057 magnetization 
 augmentation part       34.6969588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3832
  0.8687  0.1718  0.1092

  free energy =  -0.658453319233E+03  energy without entropy=  -0.658408109146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3144475E-01  (-0.2623421E-01)
 number of electron     560.0000057 magnetization 
 augmentation part       34.5655501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5768
  1.0305  1.0305  0.1119  0.1344

  free energy =  -0.658421874484E+03  energy without entropy=  -0.658356744090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.7463167E-03  (-0.3995387E-02)
 number of electron     560.0000057 magnetization 
 augmentation part       34.5754286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7211
  1.8182  1.0231  0.5205  0.1122  0.1315

  free energy =  -0.658421128167E+03  energy without entropy=  -0.658359417356E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4467790E-03  (-0.6065626E-03)
 number of electron     560.0000057 magnetization 
 augmentation part       34.5754286 magnetization 

  free energy =  -0.658420681388E+03  energy without entropy=  -0.658354553769E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4107       2 -39.2549       3 -38.4880       4 -38.4880       5 -39.0971
       6 -37.6648       7 -37.4079       8 -37.4079       9 -42.0612      10 -42.0612
      11 -44.8881      12 -44.8881      13 -45.1144      14 -44.5882      15 -44.7998
      16 -44.7998      17 -99.8360      18 -99.8360      19-100.1464      20-100.1464
      21 -96.2893      22 -96.2893      23 -96.2286      24 -96.2286      25 -97.3733
      26 -98.4831      27 -96.9697      28 -96.9697      29 -98.5141      30 -96.2981
      31 -96.0801      32 -96.0801      33 -79.6550      34 -79.6550      35 -79.5453
      36 -79.5453      37 -79.6433      38 -79.6433      39 -79.7911      40 -79.7911
      41 -79.9468      42 -79.9468      43 -79.9244      44 -79.9244      45 -78.9059
      46 -78.9059      47 -79.4730      48 -79.4730      49 -79.7449      50 -78.3251
      51 -78.3251      52 -79.9217      53 -79.9217      54 -80.4128      55 -80.4128
      56 -78.7345      57 -78.7345      58 -77.6591      59 -75.9552      60 -75.9552
      61 -76.0977      62 -76.0977      63 -75.8866      64 -75.8866      65 -75.9265
      66 -75.9265      67 -75.9249      68 -75.9249      69 -76.1700      70 -76.1700
      71 -76.1717      72 -76.1717      73 -75.8577      74 -75.8577      75 -80.7972
      76 -79.7873      77 -81.9078      78 -78.3234      79 -78.3234      80 -80.9068
      81 -80.9068      82 -81.2214      83 -81.2214      84 -77.6847      85 -77.6847
      86 -79.4634      87 -42.5672      88 -43.2031      89 -41.1594      90 -41.1594
      91 -42.4628      92 -42.4628      93 -42.2942      94 -42.2942      95 -43.5838
      96 -43.5838      97 -43.8538      98 -43.8538      99 -43.9797     100 -43.9797
     101 -42.1476     102 -42.1476     103 -42.6429     104 -42.6429     105 -41.6856
     106 -41.3987     107 -44.5842     108 -43.9555     109 -43.8245     110 -45.7337
     111 -44.6519     112 -45.7465     113 -41.9748     114 -41.9748     115 -41.6411
     116 -41.6411     117 -44.9066     118 -44.9066     119 -43.9148     120 -43.9148
     121 -44.8441     122 -44.8441     123 -44.1972     124 -44.1972     125 -41.5055
     126 -41.5055     127 -40.3094     128 -40.3094     129 -41.6525     130 -42.6289
 
 
 
 E-fermi :  -2.1624     XC(G=0):  -4.2250     alpha+bet : -3.1975

 Fermi energy:        -2.1624029967

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9812      2.00000
      2     -31.8058      2.00000
      3     -31.2051      2.00000
      4     -31.2051      2.00000
      5     -30.3846      2.00000
      6     -30.1442      2.00000
      7     -30.1435      2.00000
      8     -30.1296      2.00000
      9     -28.6327      2.00000
     10     -28.6243      2.00000
     11     -28.2091      2.00000
     12     -28.2038      2.00000
     13     -26.5662      2.00000
     14     -25.7277      2.00000
     15     -25.7250      2.00000
     16     -25.5591      2.00000
     17     -25.4880      2.00000
     18     -25.3461      2.00000
     19     -25.0925      2.00000
     20     -25.0640      2.00000
     21     -24.6502      2.00000
     22     -24.6479      2.00000
     23     -24.6368      2.00000
     24     -24.6302      2.00000
     25     -24.6022      2.00000
     26     -24.6006      2.00000
     27     -24.5460      2.00000
     28     -24.5382      2.00000
     29     -24.4766      2.00000
     30     -24.3883      2.00000
     31     -24.2201      2.00000
     32     -24.2104      2.00000
     33     -24.1924      2.00000
     34     -24.1749      2.00000
     35     -24.0750      2.00000
     36     -24.0742      2.00000
     37     -23.9701      2.00000
     38     -23.9594      2.00000
     39     -23.9575      2.00000
     40     -23.9197      2.00000
     41     -23.7440      2.00000
     42     -23.4488      2.00000
     43     -23.4455      2.00000
     44     -22.9624      2.00000
     45     -22.9589      2.00000
     46     -22.9249      2.00000
     47     -22.9241      2.00000
     48     -22.3905      2.00000
     49     -22.3118      2.00000
     50     -22.3095      2.00000
     51     -20.7043      2.00000
     52     -20.7020      2.00000
     53     -20.5999      2.00000
     54     -20.5994      2.00000
     55     -20.5489      2.00000
     56     -20.5444      2.00000
     57     -20.5138      2.00000
     58     -20.5094      2.00000
     59     -20.1996      2.00000
     60     -20.1969      2.00000
     61     -20.0237      2.00000
     62     -20.0230      2.00000
     63     -18.5512      2.00000
     64     -17.9930      2.00000
     65     -16.9955      2.00000
     66     -16.5959      2.00000
     67     -16.5270      2.00000
     68     -15.9916      2.00000
     69     -15.9500      2.00000
     70     -15.8649      2.00000
     71     -15.5337      2.00000
     72     -15.3269      2.00000
     73     -15.2783      2.00000
     74     -15.2700      2.00000
     75     -15.2674      2.00000
     76     -15.1879      2.00000
     77     -14.7327      2.00000
     78     -14.7289      2.00000
     79     -14.6937      2.00000
     80     -14.6906      2.00000
     81     -14.6775      2.00000
     82     -14.6699      2.00000
     83     -14.5434      2.00000
     84     -14.3729      2.00000
     85     -14.2609      2.00000
     86     -14.1706      2.00000
     87     -14.0657      2.00000
     88     -13.9603      2.00000
     89     -13.8562      2.00000
     90     -13.8507      2.00000
     91     -13.7289      2.00000
     92     -13.7274      2.00000
     93     -13.6841      2.00000
     94     -13.6715      2.00000
     95     -13.6495      2.00000
     96     -13.6420      2.00000
     97     -13.6141      2.00000
     98     -13.6097      2.00000
     99     -13.6032      2.00000
    100     -13.5626      2.00000
    101     -13.4301      2.00000
    102     -13.4163      2.00000
    103     -13.3207      2.00000
    104     -13.2666      2.00000
    105     -13.0603      2.00000
    106     -13.0036      2.00000
    107     -12.3243      2.00000
    108     -12.2272      2.00000
    109     -12.1985      2.00000
    110     -12.1856      2.00000
    111     -12.1468      2.00000
    112     -12.0907      2.00000
    113     -11.8894      2.00000
    114     -11.7623      2.00000
    115     -11.7607      2.00000
    116     -11.7014      2.00000
    117     -11.5921      2.00000
    118     -11.5745      2.00000
    119     -11.5396      2.00000
    120     -11.3664      2.00000
    121     -11.3259      2.00000
    122     -11.1991      2.00000
    123     -11.1715      2.00000
    124     -11.0798      2.00000
    125     -11.0168      2.00000
    126     -10.9512      2.00000
    127     -10.8723      2.00000
    128     -10.8620      2.00000
    129     -10.8467      2.00000
    130     -10.7727      2.00000
    131     -10.7614      2.00000
    132     -10.7533      2.00000
    133     -10.5282      2.00000
    134     -10.5130      2.00000
    135     -10.4947      2.00000
    136     -10.4680      2.00000
    137     -10.2555      2.00000
    138     -10.1938      2.00000
    139     -10.1754      2.00000
    140     -10.1683      2.00000
    141     -10.1252      2.00000
    142     -10.0212      2.00000
    143      -9.9798      2.00000
    144      -9.7618      2.00000
    145      -9.6056      2.00000
    146      -9.5913      2.00000
    147      -9.5871      2.00000
    148      -9.5570      2.00000
    149      -9.1046      2.00000
    150      -9.0948      2.00000
    151      -8.7233      2.00000
    152      -8.6928      2.00000
    153      -8.6633      2.00000
    154      -8.6270      2.00000
    155      -8.6003      2.00000
    156      -8.5270      2.00000
    157      -8.4955      2.00000
    158      -8.4515      2.00000
    159      -8.4289      2.00000
    160      -8.3600      2.00000
    161      -8.3529      2.00000
    162      -8.2150      2.00000
    163      -8.2063      2.00000
    164      -8.1951      2.00000
    165      -8.1384      2.00000
    166      -8.1134      2.00000
    167      -8.0518      2.00000
    168      -8.0357      2.00000
    169      -8.0257      2.00000
    170      -8.0107      2.00000
    171      -7.9776      2.00000
    172      -7.9674      2.00000
    173      -7.8974      2.00000
    174      -7.8257      2.00000
    175      -7.8095      2.00000
    176      -7.7810      2.00000
    177      -7.7551      2.00000
    178      -7.7225      2.00000
    179      -7.6900      2.00000
    180      -7.6532      2.00000
    181      -7.6421      2.00000
    182      -7.6165      2.00000
    183      -7.5833      2.00000
    184      -7.5177      2.00000
    185      -7.5161      2.00000
    186      -7.4547      2.00000
    187      -7.4192      2.00000
    188      -7.3988      2.00000
    189      -7.3821      2.00000
    190      -7.3220      2.00000
    191      -7.3101      2.00000
    192      -7.2943      2.00000
    193      -7.2942      2.00000
    194      -7.2632      2.00000
    195      -7.2588      2.00000
    196      -7.2131      2.00000
    197      -7.1772      2.00000
    198      -7.1528      2.00000
    199      -7.0728      2.00000
    200      -6.7135      2.00000
    201      -6.6015      2.00000
    202      -6.5769      2.00000
    203      -6.5736      2.00000
    204      -6.4439      2.00000
    205      -6.4433      2.00000
    206      -6.4092      2.00000
    207      -6.3704      2.00000
    208      -6.3305      2.00000
    209      -6.2635      2.00000
    210      -6.2610      2.00000
    211      -6.1816      2.00000
    212      -6.1261      2.00000
    213      -6.1070      2.00000
    214      -6.0028      2.00000
    215      -6.0026      2.00000
    216      -5.9711      2.00000
    217      -5.9607      2.00000
    218      -5.8579      2.00000
    219      -5.8202      2.00000
    220      -5.8061      2.00000
    221      -5.7823      2.00000
    222      -5.6834      2.00000
    223      -5.6799      2.00000
    224      -5.6488      2.00000
    225      -5.5673      2.00000
    226      -5.3515      2.00000
    227      -5.3229      2.00000
    228      -5.2505      2.00000
    229      -5.1883      2.00000
    230      -5.1824      2.00000
    231      -5.0380      2.00000
    232      -5.0051      2.00000
    233      -4.9776      2.00000
    234      -4.9234      2.00000
    235      -4.8823      2.00000
    236      -4.8749      2.00000
    237      -4.8529      2.00000
    238      -4.7538      2.00000
    239      -4.6197      2.00000
    240      -4.5748      2.00000
    241      -4.5120      2.00000
    242      -4.5044      2.00000
    243      -4.4908      2.00000
    244      -4.4722      2.00000
    245      -4.4706      2.00000
    246      -4.4196      2.00000
    247      -4.3858      2.00000
    248      -4.3285      2.00000
    249      -4.3117      2.00000
    250      -4.2948      2.00000
    251      -4.2631      2.00000
    252      -4.2180      2.00000
    253      -4.1749      2.00000
    254      -4.1552      2.00000
    255      -4.1199      2.00000
    256      -4.1191      2.00000
    257      -4.1004      2.00000
    258      -4.0622      2.00000
    259      -4.0545      2.00000
    260      -4.0098      2.00000
    261      -3.9537      2.00000
    262      -3.9087      2.00000
    263      -3.8898      2.00000
    264      -3.8444      2.00000
    265      -3.7757      2.00000
    266      -3.7673      2.00000
    267      -3.7208      2.00000
    268      -3.6123      2.00000
    269      -2.6995      2.00000
    270      -2.6537      2.00000
    271      -2.3911      2.00000
    272      -2.3767      2.00000
    273      -2.3275      2.00000
    274      -2.3239      2.00000
    275      -2.2832      1.99936
    276      -2.2790      1.99903
    277      -2.2346      1.95889
    278      -2.2305      1.94575
    279      -2.2246      1.92145
    280      -2.1901      1.56602
    281      -2.1746      1.27058
    282      -1.2778      0.00000
    283      -0.5167      0.00000
    284      -0.1430      0.00000
    285       0.0932      0.00000
    286       0.3208      0.00000
    287       0.3302      0.00000
    288       0.5417      0.00000
    289       0.8152      0.00000
    290       1.1011      0.00000
    291       1.1225      0.00000
    292       1.1469      0.00000
    293       1.2548      0.00000
    294       1.5220      0.00000
    295       1.6922      0.00000
    296       1.7842      0.00000
    297       1.9929      0.00000
    298       2.0448      0.00000
    299       2.0702      0.00000
    300       2.0767      0.00000
    301       2.1765      0.00000
    302       2.1908      0.00000
    303       2.2450      0.00000
    304       2.3297      0.00000
    305       2.3343      0.00000
    306       2.4238      0.00000
    307       2.4405      0.00000
    308       2.4956      0.00000
    309       2.5615      0.00000
    310       2.5976      0.00000
    311       2.6130      0.00000
    312       2.6814      0.00000
    313       2.7437      0.00000
    314       2.8292      0.00000
    315       2.8427      0.00000
    316       2.9006      0.00000
    317       2.9900      0.00000
    318       3.0356      0.00000
    319       3.0472      0.00000
    320       3.0913      0.00000
    321       3.1420      0.00000
    322       3.1559      0.00000
    323       3.2009      0.00000
    324       3.2118      0.00000
    325       3.2406      0.00000
    326       3.3493      0.00000
    327       3.3754      0.00000
    328       3.4018      0.00000
    329       3.4328      0.00000
    330       3.4348      0.00000
    331       3.5336      0.00000
    332       3.5711      0.00000
    333       3.6091      0.00000
    334       3.6250      0.00000
    335       3.6630      0.00000
    336       3.7199      0.00000
    337       3.7398      0.00000
    338       3.7807      0.00000
    339       3.7943      0.00000
    340       3.8274      0.00000
    341       3.8762      0.00000
    342       3.8800      0.00000
    343       3.9265      0.00000
    344       3.9394      0.00000
    345       3.9850      0.00000
    346       4.0213      0.00000
    347       4.0537      0.00000
    348       4.0764      0.00000
    349       4.0894      0.00000
    350       4.1005      0.00000
    351       4.2405      0.00000
    352       4.3061      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9812      2.00000
      2     -31.8058      2.00000
      3     -31.2051      2.00000
      4     -31.2051      2.00000
      5     -30.3846      2.00000
      6     -30.1442      2.00000
      7     -30.1435      2.00000
      8     -30.1296      2.00000
      9     -28.6326      2.00000
     10     -28.6242      2.00000
     11     -28.2092      2.00000
     12     -28.2040      2.00000
     13     -26.5662      2.00000
     14     -25.7277      2.00000
     15     -25.7251      2.00000
     16     -25.5591      2.00000
     17     -25.4880      2.00000
     18     -25.3461      2.00000
     19     -25.0926      2.00000
     20     -25.0641      2.00000
     21     -24.6507      2.00000
     22     -24.6485      2.00000
     23     -24.6348      2.00000
     24     -24.6282      2.00000
     25     -24.6016      2.00000
     26     -24.5999      2.00000
     27     -24.5514      2.00000
     28     -24.5418      2.00000
     29     -24.4721      2.00000
     30     -24.3850      2.00000
     31     -24.2188      2.00000
     32     -24.2105      2.00000
     33     -24.1943      2.00000
     34     -24.1772      2.00000
     35     -24.0747      2.00000
     36     -24.0737      2.00000
     37     -23.9696      2.00000
     38     -23.9598      2.00000
     39     -23.9579      2.00000
     40     -23.9196      2.00000
     41     -23.7441      2.00000
     42     -23.4488      2.00000
     43     -23.4455      2.00000
     44     -22.9632      2.00000
     45     -22.9596      2.00000
     46     -22.9252      2.00000
     47     -22.9245      2.00000
     48     -22.3905      2.00000
     49     -22.3104      2.00000
     50     -22.3081      2.00000
     51     -20.7043      2.00000
     52     -20.7020      2.00000
     53     -20.6000      2.00000
     54     -20.5994      2.00000
     55     -20.5478      2.00000
     56     -20.5434      2.00000
     57     -20.5148      2.00000
     58     -20.5105      2.00000
     59     -20.1996      2.00000
     60     -20.1969      2.00000
     61     -20.0243      2.00000
     62     -20.0235      2.00000
     63     -18.5512      2.00000
     64     -17.9931      2.00000
     65     -16.9956      2.00000
     66     -16.5960      2.00000
     67     -16.5270      2.00000
     68     -15.9913      2.00000
     69     -15.9500      2.00000
     70     -15.8648      2.00000
     71     -15.5337      2.00000
     72     -15.3266      2.00000
     73     -15.2785      2.00000
     74     -15.2706      2.00000
     75     -15.2672      2.00000
     76     -15.1884      2.00000
     77     -14.7317      2.00000
     78     -14.7285      2.00000
     79     -14.6929      2.00000
     80     -14.6903      2.00000
     81     -14.6772      2.00000
     82     -14.6696      2.00000
     83     -14.5435      2.00000
     84     -14.3590      2.00000
     85     -14.2775      2.00000
     86     -14.1329      2.00000
     87     -14.1032      2.00000
     88     -13.9603      2.00000
     89     -13.8568      2.00000
     90     -13.8507      2.00000
     91     -13.7290      2.00000
     92     -13.7283      2.00000
     93     -13.6832      2.00000
     94     -13.6704      2.00000
     95     -13.6576      2.00000
     96     -13.6357      2.00000
     97     -13.6130      2.00000
     98     -13.6078      2.00000
     99     -13.6052      2.00000
    100     -13.5647      2.00000
    101     -13.4370      2.00000
    102     -13.4233      2.00000
    103     -13.3213      2.00000
    104     -13.2663      2.00000
    105     -13.0505      2.00000
    106     -12.9813      2.00000
    107     -12.2921      2.00000
    108     -12.2638      2.00000
    109     -12.2469      2.00000
    110     -12.1915      2.00000
    111     -12.1205      2.00000
    112     -12.1001      2.00000
    113     -11.8901      2.00000
    114     -11.7581      2.00000
    115     -11.7289      2.00000
    116     -11.6981      2.00000
    117     -11.6143      2.00000
    118     -11.5869      2.00000
    119     -11.5401      2.00000
    120     -11.3552      2.00000
    121     -11.3185      2.00000
    122     -11.1872      2.00000
    123     -11.1683      2.00000
    124     -11.0813      2.00000
    125     -10.9029      2.00000
    126     -10.8804      2.00000
    127     -10.8681      2.00000
    128     -10.8452      2.00000
    129     -10.8333      2.00000
    130     -10.7617      2.00000
    131     -10.7568      2.00000
    132     -10.7469      2.00000
    133     -10.7012      2.00000
    134     -10.6392      2.00000
    135     -10.5142      2.00000
    136     -10.5076      2.00000
    137     -10.2675      2.00000
    138     -10.2022      2.00000
    139     -10.1817      2.00000
    140     -10.1717      2.00000
    141     -10.1205      2.00000
    142     -10.0261      2.00000
    143      -9.9870      2.00000
    144      -9.7216      2.00000
    145      -9.5952      2.00000
    146      -9.5682      2.00000
    147      -9.5513      2.00000
    148      -9.5315      2.00000
    149      -9.0409      2.00000
    150      -9.0270      2.00000
    151      -8.7665      2.00000
    152      -8.7320      2.00000
    153      -8.6829      2.00000
    154      -8.6205      2.00000
    155      -8.6112      2.00000
    156      -8.5452      2.00000
    157      -8.5452      2.00000
    158      -8.4668      2.00000
    159      -8.4549      2.00000
    160      -8.3638      2.00000
    161      -8.3417      2.00000
    162      -8.2263      2.00000
    163      -8.2182      2.00000
    164      -8.1685      2.00000
    165      -8.0914      2.00000
    166      -8.0768      2.00000
    167      -8.0336      2.00000
    168      -8.0247      2.00000
    169      -8.0064      2.00000
    170      -8.0030      2.00000
    171      -7.9644      2.00000
    172      -7.9498      2.00000
    173      -7.8997      2.00000
    174      -7.8338      2.00000
    175      -7.8076      2.00000
    176      -7.7797      2.00000
    177      -7.7443      2.00000
    178      -7.7376      2.00000
    179      -7.7234      2.00000
    180      -7.6626      2.00000
    181      -7.6336      2.00000
    182      -7.6104      2.00000
    183      -7.5767      2.00000
    184      -7.5232      2.00000
    185      -7.5122      2.00000
    186      -7.4424      2.00000
    187      -7.4277      2.00000
    188      -7.3960      2.00000
    189      -7.3636      2.00000
    190      -7.3283      2.00000
    191      -7.3194      2.00000
    192      -7.3029      2.00000
    193      -7.2945      2.00000
    194      -7.2659      2.00000
    195      -7.2586      2.00000
    196      -7.2087      2.00000
    197      -7.1793      2.00000
    198      -7.1573      2.00000
    199      -7.0807      2.00000
    200      -6.7045      2.00000
    201      -6.5897      2.00000
    202      -6.5875      2.00000
    203      -6.5827      2.00000
    204      -6.4682      2.00000
    205      -6.4670      2.00000
    206      -6.4156      2.00000
    207      -6.3935      2.00000
    208      -6.2942      2.00000
    209      -6.2562      2.00000
    210      -6.2332      2.00000
    211      -6.2145      2.00000
    212      -6.1193      2.00000
    213      -6.1058      2.00000
    214      -6.0143      2.00000
    215      -6.0001      2.00000
    216      -5.9613      2.00000
    217      -5.9541      2.00000
    218      -5.8598      2.00000
    219      -5.8319      2.00000
    220      -5.8013      2.00000
    221      -5.7752      2.00000
    222      -5.6898      2.00000
    223      -5.6742      2.00000
    224      -5.6424      2.00000
    225      -5.5782      2.00000
    226      -5.3591      2.00000
    227      -5.3165      2.00000
    228      -5.2520      2.00000
    229      -5.1910      2.00000
    230      -5.1772      2.00000
    231      -5.0470      2.00000
    232      -5.0012      2.00000
    233      -4.9660      2.00000
    234      -4.9407      2.00000
    235      -4.8776      2.00000
    236      -4.8709      2.00000
    237      -4.8665      2.00000
    238      -4.7558      2.00000
    239      -4.6346      2.00000
    240      -4.5566      2.00000
    241      -4.5212      2.00000
    242      -4.5140      2.00000
    243      -4.4982      2.00000
    244      -4.4854      2.00000
    245      -4.4637      2.00000
    246      -4.4448      2.00000
    247      -4.3876      2.00000
    248      -4.3315      2.00000
    249      -4.2936      2.00000
    250      -4.2917      2.00000
    251      -4.2473      2.00000
    252      -4.2312      2.00000
    253      -4.1772      2.00000
    254      -4.1631      2.00000
    255      -4.1151      2.00000
    256      -4.1065      2.00000
    257      -4.1051      2.00000
    258      -4.0778      2.00000
    259      -4.0315      2.00000
    260      -3.9971      2.00000
    261      -3.9940      2.00000
    262      -3.9157      2.00000
    263      -3.9004      2.00000
    264      -3.8398      2.00000
    265      -3.7735      2.00000
    266      -3.7711      2.00000
    267      -3.7162      2.00000
    268      -3.6107      2.00000
    269      -2.6997      2.00000
    270      -2.6538      2.00000
    271      -2.3802      2.00000
    272      -2.3649      2.00000
    273      -2.3199      1.99999
    274      -2.3160      1.99999
    275      -2.2884      1.99964
    276      -2.2876      1.99960
    277      -2.2320      1.95096
    278      -2.2233      1.91506
    279      -2.1986      1.69421
    280      -2.1812      1.40500
    281      -2.1310      0.37447
    282      -0.9822      0.00000
    283      -0.7005      0.00000
    284      -0.3596      0.00000
    285      -0.2608      0.00000
    286       0.0840      0.00000
    287       0.6671      0.00000
    288       0.8383      0.00000
    289       0.9426      0.00000
    290       0.9950      0.00000
    291       1.1179      0.00000
    292       1.1846      0.00000
    293       1.5766      0.00000
    294       1.6190      0.00000
    295       1.6327      0.00000
    296       1.7302      0.00000
    297       1.7331      0.00000
    298       1.8504      0.00000
    299       1.9375      0.00000
    300       2.0710      0.00000
    301       2.1347      0.00000
    302       2.2484      0.00000
    303       2.2662      0.00000
    304       2.3951      0.00000
    305       2.3999      0.00000
    306       2.4590      0.00000
    307       2.5627      0.00000
    308       2.5684      0.00000
    309       2.5903      0.00000
    310       2.7452      0.00000
    311       2.7485      0.00000
    312       2.8252      0.00000
    313       2.8429      0.00000
    314       2.8444      0.00000
    315       2.9059      0.00000
    316       2.9492      0.00000
    317       2.9595      0.00000
    318       3.0001      0.00000
    319       3.0190      0.00000
    320       3.1229      0.00000
    321       3.1236      0.00000
    322       3.1830      0.00000
    323       3.2147      0.00000
    324       3.2438      0.00000
    325       3.2690      0.00000
    326       3.2840      0.00000
    327       3.3117      0.00000
    328       3.3824      0.00000
    329       3.4106      0.00000
    330       3.4394      0.00000
    331       3.4850      0.00000
    332       3.5025      0.00000
    333       3.5389      0.00000
    334       3.5746      0.00000
    335       3.5908      0.00000
    336       3.6375      0.00000
    337       3.6684      0.00000
    338       3.7493      0.00000
    339       3.7752      0.00000
    340       3.7879      0.00000
    341       3.8080      0.00000
    342       3.9079      0.00000
    343       3.9210      0.00000
    344       3.9373      0.00000
    345       3.9502      0.00000
    346       4.0150      0.00000
    347       4.0732      0.00000
    348       4.0757      0.00000
    349       4.1101      0.00000
    350       4.1225      0.00000
    351       4.1334      0.00000
    352       4.1990      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.309  -0.000  -0.001   0.002  -0.000  -0.001   0.002
 -0.309  -1.856  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.000  -0.000 -17.278   0.000  -0.000 -17.013   0.000  -0.000
 -0.001  -0.002   0.000 -17.295  -0.003   0.000 -17.030  -0.002
  0.002   0.004  -0.000  -0.003 -17.301  -0.000  -0.002 -17.035
 -0.000  -0.000 -17.013   0.000  -0.000 -16.745   0.000  -0.000
 -0.001  -0.002   0.000 -17.030  -0.002   0.000 -16.761  -0.002
  0.002   0.004  -0.000  -0.002 -17.035  -0.000  -0.002 -16.766
 -0.000  -0.000   0.003   0.000   0.000   0.003   0.000   0.000
  0.000   0.000  -0.002  -0.000   0.000  -0.002  -0.000   0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.002  -0.000   0.000   0.003  -0.001   0.000   0.003  -0.001
 -0.009  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.035   0.065   0.000   0.036  -0.066   0.000   0.000   0.002   0.001   0.006
 -0.006   0.204   0.000   0.109  -0.203   0.000  -0.088   0.163   0.000   0.000  -0.011  -0.011  -0.023
  0.000   0.000   4.319   0.000   0.000  -2.167   0.000   0.000  -0.083   0.086   0.000   0.000   0.000
 -0.035   0.109   0.000   2.752  -0.375   0.000  -0.814   0.338   0.000   0.000  -0.010  -0.024  -0.049
  0.065  -0.203   0.000  -0.375   2.446   0.000   0.338  -0.564   0.000   0.000   0.027  -0.011   0.009
  0.000   0.000  -2.167   0.000   0.000   2.033   0.000   0.000   0.069  -0.073   0.000   0.000   0.000
  0.036  -0.088   0.000  -0.814   0.338   0.000   0.885  -0.303   0.000   0.000   0.013   0.016   0.043
 -0.066   0.163   0.000   0.338  -0.564   0.000  -0.303   0.689   0.000   0.000  -0.021   0.012  -0.014
  0.000   0.000  -0.083   0.000   0.000   0.069   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.086   0.000   0.000  -0.073   0.000   0.000  -0.004   0.010   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.010   0.027   0.000   0.013  -0.021   0.000   0.000   0.002  -0.000   0.002
  0.001  -0.011   0.000  -0.024  -0.011   0.000   0.016   0.012   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.023   0.000  -0.049   0.009   0.000   0.043  -0.014   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196176
  Edisp (eV):   -8.25818

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89890.78842 88319.91446************    -0.00000     0.00000    68.90202
  Hartree 98935.19820 98132.80809-86848.60140    -0.00000    -0.00000   125.85295
  E(xc)   -2499.95903 -2504.01340 -2503.93365     0.00000    -0.00000     0.56509
  Local  ************************179388.73718    -0.00000    -0.00000  -197.49376
  n-local  -661.12470  -676.83389  -677.34423     0.00000    -0.00000    -6.36904
  augment   147.49140   160.80030   161.72802    -0.00000    -0.00000    -0.85330
  Kinetic 10077.68218 10307.65070 10277.89364     0.00000     0.00000     9.09285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.52281    -9.29618    -7.40163    -0.00000     0.00000     0.24338
  -------------------------------------------------------------------------------------
  Total      -5.63825     0.04132   -10.79610     0.00000     0.00000    -0.05980
  in kB      -2.45175     0.01797    -4.69460     0.00000     0.00000    -0.02600
  external pressure =       -2.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.126E-11 0.877E+03   -.157E+03 -.155E-13 -.878E+03   -.170E+01 0.000E+00 0.917E+00   -.204E+00 -.440E-12 -.244E-01
   -.144E+03 0.113E-11 -.447E+02   0.144E+03 0.892E-15 0.416E+02   0.484E+00 0.000E+00 0.356E+01   0.249E-01 0.253E-13 -.489E+00
   0.707E+02 -.595E+02 0.159E+03   -.708E+02 0.590E+02 -.161E+03   0.380E-01 0.359E+00 0.283E+01   -.169E-01 0.103E+00 -.563E+00
   0.707E+02 0.595E+02 0.159E+03   -.708E+02 -.590E+02 -.161E+03   0.380E-01 -.359E+00 0.283E+01   -.169E-01 -.103E+00 -.563E+00
   -.114E+03 -.595E-12 0.253E+02   0.115E+03 -.555E-13 -.269E+02   -.599E+00 0.000E+00 0.185E+01   0.549E-02 0.585E-12 -.342E+00
   0.151E+03 -.198E-12 0.102E+04   -.149E+03 -.142E-13 -.102E+04   -.269E+01 0.000E+00 0.998E+00   0.495E+00 0.210E-12 -.254E+00
   -.682E+02 -.911E+02 0.845E+03   0.687E+02 0.916E+02 -.847E+03   -.792E+00 -.869E-01 0.236E+01   0.427E+00 -.290E+00 -.250E+00
   -.682E+02 0.911E+02 0.845E+03   0.687E+02 -.916E+02 -.847E+03   -.792E+00 0.869E-01 0.236E+01   0.427E+00 0.290E+00 -.250E+00
   -.184E+01 -.488E+01 0.882E+02   0.120E+01 0.477E+01 -.900E+02   0.688E+00 0.117E+00 0.206E+01   -.935E-02 0.290E-01 -.378E-01
   -.184E+01 0.488E+01 0.882E+02   0.120E+01 -.477E+01 -.900E+02   0.688E+00 -.117E+00 0.206E+01   -.935E-02 -.290E-01 -.378E-01
   0.978E+01 0.877E+01 -.214E+03   -.103E+02 -.804E+01 0.213E+03   0.671E+00 -.674E+00 0.852E+00   -.104E-01 0.708E-01 -.748E-01
   0.978E+01 -.877E+01 -.214E+03   -.103E+02 0.804E+01 0.213E+03   0.671E+00 0.674E+00 0.852E+00   -.104E-01 -.708E-01 -.748E-01
   0.578E+01 -.623E-12 -.218E+03   -.551E+01 -.162E-13 0.217E+03   -.111E+00 0.000E+00 0.823E+00   -.778E-03 0.317E-12 -.366E-01
   0.236E+02 -.380E-12 -.279E+03   -.242E+02 -.489E-15 0.278E+03   0.721E+00 0.000E+00 0.170E+01   0.512E-01 -.645E-13 -.114E+00
   -.550E+00 -.200E+02 -.171E+03   0.140E+01 0.194E+02 0.171E+03   -.894E+00 0.660E+00 -.464E+00   0.329E-02 0.392E-01 -.624E-01
   -.550E+00 0.200E+02 -.171E+03   0.140E+01 -.194E+02 0.171E+03   -.894E+00 -.660E+00 -.464E+00   0.329E-02 -.392E-01 -.624E-01
   0.665E+01 0.311E+02 -.336E+03   -.367E+01 -.317E+02 0.329E+03   -.276E+01 0.373E+00 0.764E+01   0.560E-03 0.817E-01 -.215E+00
   0.665E+01 -.311E+02 -.336E+03   -.367E+01 0.317E+02 0.329E+03   -.276E+01 -.373E+00 0.764E+01   0.560E-03 -.817E-01 -.215E+00
   0.283E+02 -.744E+01 -.374E+03   -.264E+02 0.949E+01 0.373E+03   -.189E+01 -.188E+01 0.134E+01   0.473E-01 0.197E+00 -.333E+00
   0.283E+02 0.744E+01 -.374E+03   -.264E+02 -.949E+01 0.373E+03   -.189E+01 0.188E+01 0.134E+01   0.473E-01 -.197E+00 -.333E+00
   0.111E+02 0.243E+01 0.723E+03   -.112E+02 -.150E+01 -.728E+03   0.206E+00 -.123E+01 0.393E+01   -.474E-01 -.602E-01 0.616E-01
   0.111E+02 -.243E+01 0.723E+03   -.112E+02 0.150E+01 -.728E+03   0.206E+00 0.123E+01 0.393E+01   -.474E-01 0.602E-01 0.616E-01
   -.758E+01 0.371E+02 0.673E+03   0.750E+01 -.363E+02 -.676E+03   -.540E+00 -.975E+00 0.397E+01   0.262E-02 -.112E-01 -.500E+00
   -.758E+01 -.371E+02 0.673E+03   0.750E+01 0.363E+02 -.676E+03   -.540E+00 0.975E+00 0.397E+01   0.262E-02 0.112E-01 -.500E+00
   0.103E+03 0.158E-11 0.112E+02   -.103E+03 0.941E-14 -.111E+02   -.104E+00 0.000E+00 0.175E+00   -.392E-02 -.259E-12 -.367E+00
   -.316E+02 0.588E-12 -.752E+03   0.322E+02 0.167E-13 0.753E+03   -.495E+00 0.000E+00 -.209E+00   -.154E+00 -.312E-12 -.156E+00
   -.302E+02 -.923E+02 -.182E+03   0.304E+02 0.922E+02 0.181E+03   -.131E+00 0.209E+00 0.134E+01   0.325E-01 0.739E-01 -.264E+00
   -.302E+02 0.923E+02 -.182E+03   0.304E+02 -.922E+02 0.181E+03   -.131E+00 -.209E+00 0.134E+01   0.325E-01 -.739E-01 -.264E+00
   0.543E+02 -.410E-12 0.205E+03   -.531E+02 0.426E-13 -.209E+03   -.134E+01 0.000E+00 0.453E+01   -.469E-01 0.135E-11 -.309E+00
   0.244E+02 -.393E-12 0.662E+03   -.248E+02 -.329E-13 -.663E+03   0.329E+00 0.000E+00 0.943E+00   0.986E-03 -.767E-13 -.227E+00
   0.825E+00 -.605E+02 0.323E+03   -.128E+01 0.606E+02 -.324E+03   0.491E+00 0.681E-01 0.908E+00   -.636E-01 -.136E+00 -.329E+00
   0.825E+00 0.605E+02 0.323E+03   -.128E+01 -.606E+02 -.324E+03   0.491E+00 -.681E-01 0.908E+00   -.636E-01 0.136E+00 -.329E+00
   -.161E+01 -.187E+03 -.847E+03   0.119E+01 0.211E+03 0.883E+03   0.237E+00 -.245E+02 -.352E+02   0.661E-01 0.236E+00 -.225E+00
   -.161E+01 0.187E+03 -.847E+03   0.119E+01 -.211E+03 0.883E+03   0.237E+00 0.245E+02 -.352E+02   0.661E-01 -.236E+00 -.225E+00
   -.492E+02 0.269E+03 -.597E+03   0.513E+02 -.304E+03 0.615E+03   -.217E+01 0.343E+02 -.183E+02   -.243E-01 0.128E+00 -.216E+00
   -.492E+02 -.269E+03 -.597E+03   0.513E+02 0.304E+03 0.615E+03   -.217E+01 -.343E+02 -.183E+02   -.243E-01 -.128E+00 -.216E+00
   0.247E+03 0.552E+01 -.256E+03   -.287E+03 -.268E+00 0.243E+03   0.395E+02 -.557E+01 0.132E+02   -.542E-02 0.855E-01 -.223E+00
   0.247E+03 -.552E+01 -.256E+03   -.287E+03 0.268E+00 0.243E+03   0.395E+02 0.557E+01 0.132E+02   -.542E-02 -.855E-01 -.223E+00
   -.548E+02 -.172E+03 -.627E+03   0.655E+02 0.195E+03 0.646E+03   -.107E+02 -.230E+02 -.185E+02   0.593E-02 0.610E-01 -.167E+00
   -.548E+02 0.172E+03 -.627E+03   0.655E+02 -.195E+03 0.646E+03   -.107E+02 0.230E+02 -.185E+02   0.593E-02 -.610E-01 -.167E+00
   -.648E+02 0.202E+03 -.527E+03   0.780E+02 -.239E+03 0.533E+03   -.134E+02 0.363E+02 -.599E+01   0.160E+00 0.173E+00 -.449E+00
   -.648E+02 -.202E+03 -.527E+03   0.780E+02 0.239E+03 0.533E+03   -.134E+02 -.363E+02 -.599E+01   0.160E+00 -.173E+00 -.449E+00
   0.263E+03 0.106E+02 -.254E+03   -.304E+03 -.154E+02 0.235E+03   0.405E+02 0.474E+01 0.188E+02   -.523E-02 0.176E+00 -.347E+00
   0.263E+03 -.106E+02 -.254E+03   -.304E+03 0.154E+02 0.235E+03   0.405E+02 -.474E+01 0.188E+02   -.523E-02 -.176E+00 -.347E+00
   -.138E+03 -.173E+02 0.814E+02   0.164E+03 0.212E+02 -.128E+03   -.268E+02 -.387E+01 0.473E+02   -.121E-01 0.683E-01 -.231E+00
   -.138E+03 0.173E+02 0.814E+02   0.164E+03 -.212E+02 -.128E+03   -.268E+02 0.387E+01 0.473E+02   -.121E-01 -.683E-01 -.231E+00
   -.159E+03 -.585E+02 0.428E+01   0.187E+03 0.700E+02 -.432E+02   -.283E+02 -.116E+02 0.394E+02   0.222E-01 0.107E+00 -.303E+00
   -.159E+03 0.585E+02 0.428E+01   0.187E+03 -.700E+02 -.432E+02   -.283E+02 0.116E+02 0.394E+02   0.222E-01 -.107E+00 -.303E+00
   0.105E+03 -.151E-11 -.534E+03   -.809E+02 0.162E-13 0.551E+03   -.238E+02 0.000E+00 -.165E+02   -.218E+00 -.444E-12 -.659E+00
   0.225E+02 0.764E+02 0.756E+01   -.226E+02 -.368E+02 -.314E+01   0.113E+00 -.397E+02 -.427E+01   -.368E-01 0.690E-01 -.233E+00
   0.225E+02 -.764E+02 0.756E+01   -.226E+02 0.368E+02 -.314E+01   0.113E+00 0.397E+02 -.427E+01   -.368E-01 -.690E-01 -.233E+00
   -.922E+02 -.510E+02 -.753E+03   0.107E+03 0.375E+02 0.784E+03   -.149E+02 0.133E+02 -.299E+02   0.546E-02 0.124E+00 -.133E+00
   -.922E+02 0.510E+02 -.753E+03   0.107E+03 -.375E+02 0.784E+03   -.149E+02 -.133E+02 -.299E+02   0.546E-02 -.124E+00 -.133E+00
   -.115E+03 0.419E+01 -.662E+03   0.114E+03 0.293E+02 0.670E+03   0.216E+00 -.334E+02 -.747E+01   0.413E-01 0.132E+00 -.173E+00
   -.115E+03 -.419E+01 -.662E+03   0.114E+03 -.293E+02 0.670E+03   0.216E+00 0.334E+02 -.747E+01   0.413E-01 -.132E+00 -.173E+00
   -.233E+02 0.349E+02 0.130E+03   0.140E+02 -.204E+02 -.166E+03   0.929E+01 -.144E+02 0.355E+02   0.325E-01 0.693E-01 -.228E+00
   -.233E+02 -.349E+02 0.130E+03   0.140E+02 0.204E+02 -.166E+03   0.929E+01 0.144E+02 0.355E+02   0.325E-01 -.693E-01 -.228E+00
   -.399E+01 -.765E-12 0.526E+03   -.112E+02 -.171E-14 -.568E+03   0.151E+02 0.000E+00 0.420E+02   0.774E-01 -.953E-13 -.160E+00
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 -----------------------------------------------------------------------------------------------
   0.364E+02 0.104E-09 -.234E+03   -.711E-13 0.376E-12 0.121E-11   -.369E+02 0.000E+00 0.252E+03   0.452E+00 -.909E-11 -.183E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.22241      8.02780      1.11485        -0.071412      0.000000      0.172099
      4.91926      8.02780      5.54043        -0.113678      0.000000      0.073341
      5.37374     12.98589      4.17815         0.011076      0.023860     -0.051401
      5.37374      3.06971      4.17815         0.011076     -0.023860     -0.051401
      0.60616      0.00000      5.20049         0.182467      0.000000     -0.019948
      2.92493      0.00000      0.49313        -0.059094      0.000000      0.034818
      2.67492      5.39265      1.48516         0.112359      0.068599     -0.008019
      2.67492     10.66295      1.48516         0.112359     -0.068599     -0.008019
      9.26378     11.84871      2.98343         0.054733      0.075708      0.319393
      9.26378      4.20689      2.98343         0.054733     -0.075708      0.319393
      1.08543     11.80780      8.64168         0.072569      0.094729     -0.069470
      1.08543      4.24780      8.64168         0.072569     -0.094729     -0.069470
      7.94589      0.00000      9.00582         0.091541      0.000000     -0.049921
      3.16328      8.02780      9.25229         0.155200      0.000000     -0.046276
      5.70062     12.31327      8.22639        -0.018345      0.073292      0.006202
      5.70062      3.74233      8.22639        -0.018345     -0.073292      0.006202
      8.40392     13.32987      7.22760         0.210647     -0.084866      0.182889
      8.40392      2.72573      7.22760         0.210647      0.084866      0.182889
      3.60647     10.79845      7.63190         0.031373      0.310524     -0.049069
      3.60647      5.25715      7.63190         0.031373     -0.310524     -0.049069
      9.14748      5.37263      0.58429         0.046989     -0.364530     -0.378622
      9.14748     10.68297      0.58429         0.046989      0.364530     -0.378622
      4.80051      2.90569      0.77224        -0.611987     -0.166031      0.883957
      4.80051     13.14991      0.77224        -0.611987      0.166031      0.883957
      1.72267      8.02780      5.28768        -0.051653      0.000000     -0.042476
      8.15133      8.02780      9.42590        -0.076292      0.000000      0.136341
      3.01033     14.10908      6.40645         0.052490      0.060740      0.102265
      3.01033      1.94652      6.40645         0.052490     -0.060740      0.102265
      6.69037      0.00000      4.65414        -0.071299      0.000000      0.453170
      0.20828      0.00000      2.23205        -0.143409      0.000000     -0.095327
      5.57837      6.11144      3.40696        -0.032807     -0.000693     -0.035807
      5.57837      9.94416      3.40696        -0.032807      0.000693     -0.035807
      3.81264     11.72752      8.81285        -0.098207     -0.066503      0.090565
      3.81264      4.32808      8.81285        -0.098207      0.066503      0.090565
      8.83521     12.10678      8.01445        -0.060530      0.086486     -0.013569
      8.83521      3.94882      8.01445        -0.060530     -0.086486     -0.013569
      6.92285     13.29542      7.07662        -0.055910     -0.210836     -0.066253
      6.92285      2.76018      7.07662        -0.055910      0.210836     -0.066253
      8.70012     14.51817      8.15382         0.057156      0.148645      0.116691
      8.70012      1.53743      8.15382         0.057156     -0.148645      0.116691
      3.98096      9.41216      8.06226        -0.004265     -0.195450      0.077124
      3.98096      6.64344      8.06226        -0.004265      0.195450      0.077124
      2.16289     10.83173      7.28082         0.043949      0.091275     -0.092772
      2.16289      5.22387      7.28082         0.043949     -0.091275     -0.092772
      9.12752     13.47903      5.99888        -0.013135      0.086738     -0.055654
      9.12752      2.57657      5.99888        -0.013135     -0.086738     -0.055654
      4.54886     11.21901      6.58321        -0.084767     -0.039931      0.132270
      4.54886      4.83659      6.58321        -0.084767      0.039931      0.132270
      1.42405      8.02780      8.24832        -0.323593      0.000000      0.278721
      8.08402     10.95382      4.59583        -0.000429     -0.041538     -0.061958
      8.08402      5.10178      4.59583        -0.000429      0.041538     -0.061958
      1.61702     13.73826      8.92703        -0.045503     -0.035873      0.067492
      1.61702      2.31734      8.92703        -0.045503      0.035873      0.067492
      6.35797     10.53333      8.95247         0.043004      0.169018      0.051289
      6.35797      5.52227      8.95247         0.043004     -0.169018      0.051289
      1.26455     10.91844      4.27357         0.008277      0.164601     -0.124094
      1.26455      5.13716      4.27357         0.008277     -0.164601     -0.124094
      3.18997      8.02780      2.27329         0.021826      0.000000     -0.049297
      4.68592      4.29204      0.28332         0.116942      0.150152     -0.076910
      4.68592     11.76356      0.28332         0.116942     -0.150152     -0.076910
      9.19621      3.88811      0.93431         0.054679      0.399133     -0.024877
      9.19621     12.16749      0.93431         0.054679     -0.399133     -0.024877
      0.71350      5.72679     -0.24030        -0.215477      0.032705      0.149608
      0.71350     10.32881     -0.24030        -0.215477     -0.032705      0.149608
      7.87700      5.75794     -0.04424         0.322303     -0.076006      0.218304
      7.87700     10.29766     -0.04424         0.322303      0.076006      0.218304
      4.40310      1.95571     -0.27925        -0.061168     -0.131016     -0.215848
      4.40310     14.09989     -0.27925        -0.061168      0.131016     -0.215848
      6.18506      2.60950      1.22058         0.087498     -0.004346      0.052656
      6.18506     13.44610      1.22058         0.087498      0.004346      0.052656
      9.27585      6.01377      1.99213        -0.019829      0.031108     -0.049598
      9.27585     10.04183      1.99213        -0.019829     -0.031108     -0.049598
      3.86150      2.72247      1.99738         0.256793      0.093578     -0.424824
      3.86150     13.33313      1.99738         0.256793     -0.093578     -0.424824
      5.05457      8.02780     10.39341        -0.008933      0.000000     -0.039868
      6.31416      0.00000     10.02500         0.260072      0.000000      0.109426
     -0.26887      0.00000     10.64876        -0.765678      0.000000     -0.259684
      1.15149      2.68080      3.27514         0.124587      0.155165     -0.022395
      1.15149     13.37480      3.27514         0.124587     -0.155165     -0.022395
      6.05302     13.39745      9.96088        -0.013656     -0.063209     -0.052287
      6.05302      2.65815      9.96088        -0.013656      0.063209     -0.052287
      0.91896     10.59639     10.27446         0.095842      0.143917     -0.112714
      0.91896      5.45921     10.27446         0.095842     -0.143917     -0.112714
      7.90709      2.64408      3.07370         0.203186     -0.217266      0.043068
      7.90709     13.41152      3.07370         0.203186      0.217266      0.043068
      5.33902      0.00000      7.27948        -0.043841      0.000000      0.000882
      1.46488      8.02780      7.24204         0.052065      0.000000     -0.245512
      0.46960      8.02780      8.51700         0.223019      0.000000      0.060807
      7.28504     10.48900      4.17725         0.000183      0.102635      0.018079
      7.28504      5.56660      4.17725         0.000183     -0.102635      0.018079
      8.65097     10.23839      4.93460         0.015769      0.034138     -0.093101
      8.65097      5.81721      4.93460         0.015769     -0.034138     -0.093101
      2.23031     13.93972      8.11241         0.059856     -0.006701     -0.074170
      2.23031      2.11588      8.11241         0.059856      0.006701     -0.074170
      0.79783     14.24937      8.70846        -0.088845     -0.067341      0.001353
      0.79783      1.80623      8.70846        -0.088845      0.067341      0.001353
      7.17635      9.98891      8.91619         0.019965     -0.000842     -0.036002
      7.17635      6.06669      8.91619         0.019965      0.000842     -0.036002
      5.60577      9.90019      8.89468         0.073963     -0.071658      0.003599
      5.60577      6.15541      8.89468         0.073963      0.071658      0.003599
      1.35355      9.95665      4.47243         0.027054     -0.135817      0.038987
      1.35355      6.09895      4.47243         0.027054      0.135817      0.038987
      1.52871     11.37602      5.09187         0.050682      0.060730     -0.040736
      1.52871      4.67958      5.09187         0.050682     -0.060730     -0.040736
      2.68533      8.02780      3.10932        -0.045919      0.000000      0.076726
      4.13134      8.02780      2.55557        -0.142941      0.000000     -0.001544
      5.02804      8.02780     11.36871        -0.036450      0.000000     -0.086624
      6.02018      8.02780     10.13059        -0.086029      0.000000      0.072890
      5.20488      0.00000      8.24024         0.115169      0.000000     -0.150490
     -0.52001      0.00000     11.58582         0.047388      0.000000      0.041958
      5.34549      0.00000     10.01191         0.094696      0.000000      0.153428
      0.69328      0.00000     10.58909         0.433094      0.000000     -0.032201
      2.12549      2.79842      3.24678        -0.073088      0.094216     -0.290713
      2.12549     13.25718      3.24678        -0.073088     -0.094216     -0.290713
      0.98023      1.94829      2.63237        -0.091245     -0.184888      0.050395
      0.98023     14.10731      2.63237        -0.091245      0.184888      0.050395
      5.58971     13.13175     10.77387         0.045729     -0.034473     -0.093232
      5.58971      2.92385     10.77387         0.045729      0.034473     -0.093232
      6.29358     14.37211     10.05751        -0.263963     -0.087750     -0.014237
      6.29358      1.68349     10.05751        -0.263963      0.087750     -0.014237
      0.03861     10.24925     10.51267        -0.184939     -0.154965     -0.037573
      0.03861      5.80635     10.51267        -0.184939      0.154965     -0.037573
      1.53694      9.81628     10.41274         0.004220      0.051902      0.010839
      1.53694      6.23932     10.41274         0.004220     -0.051902      0.010839
      8.36853      1.77642      2.98392        -0.152536      0.206531     -0.065524
      8.36853     14.27918      2.98392        -0.152536     -0.206531     -0.065524
      7.30340      2.68196      2.24733        -0.035544     -0.029725      0.008792
      7.30340     13.37364      2.24733        -0.035544      0.029725      0.008792
      6.24524      0.00000      5.92085         0.162140      0.000000     -0.406818
      4.43309      0.00000      6.87752         0.046151      0.000000      0.072605
 -----------------------------------------------------------------------------------
    total drift:                               -0.006938      0.000000     -0.058506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.6788567466 eV

  energy  without entropy=     -666.6127291273  energy(sigma->0) =     -666.64579294
 
 d Force = 0.8316402E-01[ 0.634E-01, 0.103E+00]  d Energy = 0.8555052E-01-0.239E-02
 d Force = 0.8459308E+02[ 0.851E+02, 0.841E+02]  d Ewald  = 0.8459484E+02-0.176E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.085551  1 .order   -0.083164   -0.102956   -0.063372
  (g-gl).g = 0.702E+00      g.g   = 0.633E+00  gl.gl    = 0.519E+00
 g(Force)  = 0.633E+00   g(Stress)= 0.000E+00 ortho     =-0.299E-01
 gamma     =   1.35304
 trial     =   0.17386
 opt step  =   0.45219  (harmonic =   0.45219) maximal distance =0.06238900
 next E    =  -666.727196   (d E  =  -0.13389)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1017583E+00  (-0.8581800E+01)
 number of electron     560.0000094 magnetization 
 augmentation part       34.5992268 magnetization 

  free energy =  -0.658319369827E+03  energy without entropy=  -0.658262275616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3950579E+00  (-0.4262882E+00)
 number of electron     560.0000096 magnetization 
 augmentation part       34.3800342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2700
  0.2700

  free energy =  -0.658714427701E+03  energy without entropy=  -0.658660634025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1397805E+00  (-0.3723858E+00)
 number of electron     560.0000094 magnetization 
 augmentation part       34.6831463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5122
  0.8738  0.1506

  free energy =  -0.658574647171E+03  energy without entropy=  -0.658529259665E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.7171437E-01  (-0.2932691E-01)
 number of electron     560.0000093 magnetization 
 augmentation part       34.5322472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4028
  0.8557  0.1763  0.1763

  free energy =  -0.658502932799E+03  energy without entropy=  -0.658438290118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.7331516E-02  (-0.2005921E-01)
 number of electron     560.0000095 magnetization 
 augmentation part       34.6289383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6396
  1.1532  1.1532  0.1517  0.1004

  free energy =  -0.658495601282E+03  energy without entropy=  -0.658441988903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2381415E-02  (-0.1110372E-01)
 number of electron     560.0000095 magnetization 
 augmentation part       34.5331306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7115
  1.7858  1.0309  0.4827  0.1551  0.1030

  free energy =  -0.658497982697E+03  energy without entropy=  -0.658434510220E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.9448740E-02  (-0.4964554E-02)
 number of electron     560.0000095 magnetization 
 augmentation part       34.5815437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  2.0784  1.0148  0.6894  0.3902  0.1552  0.1025

  free energy =  -0.658488533957E+03  energy without entropy=  -0.658432210535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1524384E-02  (-0.1251651E-02)
 number of electron     560.0000095 magnetization 
 augmentation part       34.5774807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.2810  1.0182  1.0182  0.4610  0.4610  0.1551  0.1025

  free energy =  -0.658487009573E+03  energy without entropy=  -0.658427687208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.6018370E-04  (-0.3743037E-03)
 number of electron     560.0000095 magnetization 
 augmentation part       34.5774807 magnetization 

  free energy =  -0.658486949389E+03  energy without entropy=  -0.658427072004E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4244       2 -39.2667       3 -38.4940       4 -38.4940       5 -39.1116
       6 -37.6906       7 -37.4390       8 -37.4390       9 -42.0995      10 -42.0995
      11 -44.8899      12 -44.8899      13 -45.1082      14 -44.6061      15 -44.7587
      16 -44.7587      17 -99.8089      18 -99.8089      19-100.1775      20-100.1775
      21 -96.2973      22 -96.2973      23 -96.2293      24 -96.2293      25 -97.4156
      26 -98.4751      27 -96.9742      28 -96.9742      29 -98.5492      30 -96.3004
      31 -96.1016      32 -96.1016      33 -79.6810      34 -79.6810      35 -79.5398
      36 -79.5398      37 -79.5455      38 -79.5455      39 -79.7494      40 -79.7494
      41 -79.9081      42 -79.9081      43 -79.9910      44 -79.9910      45 -78.9341
      46 -78.9341      47 -79.5322      48 -79.5322      49 -79.7746      50 -78.3437
      51 -78.3437      52 -79.9318      53 -79.9318      54 -80.3779      55 -80.3779
      56 -78.7664      57 -78.7664      58 -77.7017      59 -75.9635      60 -75.9635
      61 -76.0769      62 -76.0769      63 -75.8767      64 -75.8767      65 -75.9130
      66 -75.9130      67 -75.9378      68 -75.9378      69 -76.1788      70 -76.1788
      71 -76.2472      72 -76.2472      73 -75.8500      74 -75.8500      75 -80.7697
      76 -79.7819      77 -81.8660      78 -78.3023      79 -78.3023      80 -80.8559
      81 -80.8559      82 -81.2083      83 -81.2083      84 -77.7302      85 -77.7302
      86 -79.4339      87 -42.5503      88 -43.3118      89 -41.1838      90 -41.1838
      91 -42.4739      92 -42.4739      93 -42.2994      94 -42.2994      95 -43.6151
      96 -43.6151      97 -43.8287      98 -43.8287      99 -43.9599     100 -43.9599
     101 -42.1437     102 -42.1437     103 -42.6989     104 -42.6989     105 -41.6420
     106 -41.5051     107 -44.5544     108 -43.9002     109 -43.7752     110 -45.6965
     111 -44.5654     112 -45.5506     113 -41.7884     114 -41.7884     115 -41.6506
     116 -41.6506     117 -44.8327     118 -44.8327     119 -43.8759     120 -43.8759
     121 -44.7460     122 -44.7460     123 -44.2696     124 -44.2696     125 -41.5982
     126 -41.5982     127 -40.3912     128 -40.3912     129 -41.7484     130 -42.6174
 
 
 
 E-fermi :  -2.1568     XC(G=0):  -4.2321     alpha+bet : -3.1975

 Fermi energy:        -2.1567856714

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9931      2.00000
      2     -31.8193      2.00000
      3     -31.2108      2.00000
      4     -31.2108      2.00000
      5     -30.4090      2.00000
      6     -30.1748      2.00000
      7     -30.1741      2.00000
      8     -30.1439      2.00000
      9     -28.6755      2.00000
     10     -28.6676      2.00000
     11     -28.1818      2.00000
     12     -28.1767      2.00000
     13     -26.4634      2.00000
     14     -25.7129      2.00000
     15     -25.7101      2.00000
     16     -25.4998      2.00000
     17     -25.4260      2.00000
     18     -25.3081      2.00000
     19     -25.0668      2.00000
     20     -25.0391      2.00000
     21     -24.7132      2.00000
     22     -24.7094      2.00000
     23     -24.6468      2.00000
     24     -24.6447      2.00000
     25     -24.6398      2.00000
     26     -24.6382      2.00000
     27     -24.5573      2.00000
     28     -24.5505      2.00000
     29     -24.4526      2.00000
     30     -24.3553      2.00000
     31     -24.2537      2.00000
     32     -24.1688      2.00000
     33     -24.1336      2.00000
     34     -24.1257      2.00000
     35     -24.1242      2.00000
     36     -24.1242      2.00000
     37     -23.9756      2.00000
     38     -23.9753      2.00000
     39     -23.9405      2.00000
     40     -23.8926      2.00000
     41     -23.6992      2.00000
     42     -23.4697      2.00000
     43     -23.4664      2.00000
     44     -22.9479      2.00000
     45     -22.9475      2.00000
     46     -22.9100      2.00000
     47     -22.9059      2.00000
     48     -22.4226      2.00000
     49     -22.3794      2.00000
     50     -22.3771      2.00000
     51     -20.7019      2.00000
     52     -20.7011      2.00000
     53     -20.6386      2.00000
     54     -20.6379      2.00000
     55     -20.5417      2.00000
     56     -20.5372      2.00000
     57     -20.5295      2.00000
     58     -20.5249      2.00000
     59     -20.2215      2.00000
     60     -20.2193      2.00000
     61     -20.0190      2.00000
     62     -20.0183      2.00000
     63     -18.6247      2.00000
     64     -17.9814      2.00000
     65     -17.0319      2.00000
     66     -16.6007      2.00000
     67     -16.5306      2.00000
     68     -15.9979      2.00000
     69     -15.9674      2.00000
     70     -15.8833      2.00000
     71     -15.5469      2.00000
     72     -15.3390      2.00000
     73     -15.2911      2.00000
     74     -15.2813      2.00000
     75     -15.2779      2.00000
     76     -15.2005      2.00000
     77     -14.7390      2.00000
     78     -14.7355      2.00000
     79     -14.6971      2.00000
     80     -14.6950      2.00000
     81     -14.6830      2.00000
     82     -14.6758      2.00000
     83     -14.4537      2.00000
     84     -14.3775      2.00000
     85     -14.2178      2.00000
     86     -14.1667      2.00000
     87     -14.0534      2.00000
     88     -13.9838      2.00000
     89     -13.8770      2.00000
     90     -13.8744      2.00000
     91     -13.7618      2.00000
     92     -13.7602      2.00000
     93     -13.7008      2.00000
     94     -13.7002      2.00000
     95     -13.6776      2.00000
     96     -13.6565      2.00000
     97     -13.6418      2.00000
     98     -13.6378      2.00000
     99     -13.5771      2.00000
    100     -13.5465      2.00000
    101     -13.3975      2.00000
    102     -13.3843      2.00000
    103     -13.2617      2.00000
    104     -13.2308      2.00000
    105     -13.0389      2.00000
    106     -12.9848      2.00000
    107     -12.3098      2.00000
    108     -12.2503      2.00000
    109     -12.1855      2.00000
    110     -12.1849      2.00000
    111     -12.1478      2.00000
    112     -12.0918      2.00000
    113     -11.8648      2.00000
    114     -11.7573      2.00000
    115     -11.7508      2.00000
    116     -11.7068      2.00000
    117     -11.5810      2.00000
    118     -11.5663      2.00000
    119     -11.5194      2.00000
    120     -11.3886      2.00000
    121     -11.3640      2.00000
    122     -11.2347      2.00000
    123     -11.1968      2.00000
    124     -11.0394      2.00000
    125     -11.0167      2.00000
    126     -10.9599      2.00000
    127     -10.8735      2.00000
    128     -10.8517      2.00000
    129     -10.8204      2.00000
    130     -10.7601      2.00000
    131     -10.7497      2.00000
    132     -10.7288      2.00000
    133     -10.4892      2.00000
    134     -10.4841      2.00000
    135     -10.4517      2.00000
    136     -10.3976      2.00000
    137     -10.2415      2.00000
    138     -10.2135      2.00000
    139     -10.2002      2.00000
    140     -10.1905      2.00000
    141     -10.0763      2.00000
    142     -10.0046      2.00000
    143      -9.9391      2.00000
    144      -9.7791      2.00000
    145      -9.6574      2.00000
    146      -9.6380      2.00000
    147      -9.6020      2.00000
    148      -9.5723      2.00000
    149      -9.1443      2.00000
    150      -9.1346      2.00000
    151      -8.7333      2.00000
    152      -8.6951      2.00000
    153      -8.6728      2.00000
    154      -8.6230      2.00000
    155      -8.5665      2.00000
    156      -8.5232      2.00000
    157      -8.4940      2.00000
    158      -8.4470      2.00000
    159      -8.4334      2.00000
    160      -8.3203      2.00000
    161      -8.3165      2.00000
    162      -8.2245      2.00000
    163      -8.2185      2.00000
    164      -8.2023      2.00000
    165      -8.1400      2.00000
    166      -8.1074      2.00000
    167      -8.0427      2.00000
    168      -8.0390      2.00000
    169      -8.0288      2.00000
    170      -8.0124      2.00000
    171      -7.9837      2.00000
    172      -7.9643      2.00000
    173      -7.8873      2.00000
    174      -7.8100      2.00000
    175      -7.7928      2.00000
    176      -7.7635      2.00000
    177      -7.7435      2.00000
    178      -7.7251      2.00000
    179      -7.6944      2.00000
    180      -7.6607      2.00000
    181      -7.6573      2.00000
    182      -7.6119      2.00000
    183      -7.5606      2.00000
    184      -7.5303      2.00000
    185      -7.5248      2.00000
    186      -7.4727      2.00000
    187      -7.4237      2.00000
    188      -7.4053      2.00000
    189      -7.3834      2.00000
    190      -7.3252      2.00000
    191      -7.3150      2.00000
    192      -7.2988      2.00000
    193      -7.2893      2.00000
    194      -7.2460      2.00000
    195      -7.2434      2.00000
    196      -7.1971      2.00000
    197      -7.1725      2.00000
    198      -7.1427      2.00000
    199      -7.0517      2.00000
    200      -6.7528      2.00000
    201      -6.6180      2.00000
    202      -6.6088      2.00000
    203      -6.6036      2.00000
    204      -6.4782      2.00000
    205      -6.4556      2.00000
    206      -6.4144      2.00000
    207      -6.3872      2.00000
    208      -6.3140      2.00000
    209      -6.2702      2.00000
    210      -6.2458      2.00000
    211      -6.1975      2.00000
    212      -6.1306      2.00000
    213      -6.0943      2.00000
    214      -6.0194      2.00000
    215      -5.9966      2.00000
    216      -5.9882      2.00000
    217      -5.9767      2.00000
    218      -5.8596      2.00000
    219      -5.8334      2.00000
    220      -5.8126      2.00000
    221      -5.7895      2.00000
    222      -5.7101      2.00000
    223      -5.6861      2.00000
    224      -5.6758      2.00000
    225      -5.5845      2.00000
    226      -5.3701      2.00000
    227      -5.3399      2.00000
    228      -5.2720      2.00000
    229      -5.2173      2.00000
    230      -5.1931      2.00000
    231      -5.0702      2.00000
    232      -5.0380      2.00000
    233      -4.9915      2.00000
    234      -4.9405      2.00000
    235      -4.8933      2.00000
    236      -4.8819      2.00000
    237      -4.8725      2.00000
    238      -4.7908      2.00000
    239      -4.6236      2.00000
    240      -4.5986      2.00000
    241      -4.5257      2.00000
    242      -4.5225      2.00000
    243      -4.5018      2.00000
    244      -4.4893      2.00000
    245      -4.4881      2.00000
    246      -4.4442      2.00000
    247      -4.3971      2.00000
    248      -4.3198      2.00000
    249      -4.3010      2.00000
    250      -4.2964      2.00000
    251      -4.2685      2.00000
    252      -4.2284      2.00000
    253      -4.1844      2.00000
    254      -4.1728      2.00000
    255      -4.1289      2.00000
    256      -4.1220      2.00000
    257      -4.1077      2.00000
    258      -4.0719      2.00000
    259      -4.0656      2.00000
    260      -4.0281      2.00000
    261      -3.9667      2.00000
    262      -3.9289      2.00000
    263      -3.9035      2.00000
    264      -3.8502      2.00000
    265      -3.7989      2.00000
    266      -3.7901      2.00000
    267      -3.7440      2.00000
    268      -3.6333      2.00000
    269      -2.7223      2.00000
    270      -2.6777      2.00000
    271      -2.3991      2.00000
    272      -2.3834      2.00000
    273      -2.3328      2.00000
    274      -2.3298      2.00000
    275      -2.2875      1.99978
    276      -2.2828      1.99964
    277      -2.2362      1.97527
    278      -2.2235      1.94098
    279      -2.2135      1.89101
    280      -2.1866      1.60162
    281      -2.1712      1.31560
    282      -1.2792      0.00000
    283      -0.4864      0.00000
    284      -0.1393      0.00000
    285       0.0976      0.00000
    286       0.3348      0.00000
    287       0.3518      0.00000
    288       0.5493      0.00000
    289       0.8164      0.00000
    290       1.1070      0.00000
    291       1.1297      0.00000
    292       1.1496      0.00000
    293       1.2807      0.00000
    294       1.5181      0.00000
    295       1.6880      0.00000
    296       1.8003      0.00000
    297       1.9953      0.00000
    298       2.0490      0.00000
    299       2.0753      0.00000
    300       2.0754      0.00000
    301       2.1934      0.00000
    302       2.1988      0.00000
    303       2.2515      0.00000
    304       2.3251      0.00000
    305       2.3401      0.00000
    306       2.4280      0.00000
    307       2.4454      0.00000
    308       2.4803      0.00000
    309       2.5663      0.00000
    310       2.5937      0.00000
    311       2.6106      0.00000
    312       2.6756      0.00000
    313       2.7391      0.00000
    314       2.8348      0.00000
    315       2.8465      0.00000
    316       2.9014      0.00000
    317       2.9889      0.00000
    318       3.0425      0.00000
    319       3.0559      0.00000
    320       3.0709      0.00000
    321       3.1233      0.00000
    322       3.1418      0.00000
    323       3.2184      0.00000
    324       3.2326      0.00000
    325       3.2707      0.00000
    326       3.3571      0.00000
    327       3.3650      0.00000
    328       3.3930      0.00000
    329       3.4367      0.00000
    330       3.4388      0.00000
    331       3.5203      0.00000
    332       3.5824      0.00000
    333       3.6194      0.00000
    334       3.6249      0.00000
    335       3.6499      0.00000
    336       3.7105      0.00000
    337       3.7248      0.00000
    338       3.7784      0.00000
    339       3.7826      0.00000
    340       3.8235      0.00000
    341       3.8722      0.00000
    342       3.8762      0.00000
    343       3.9155      0.00000
    344       3.9587      0.00000
    345       3.9719      0.00000
    346       4.0123      0.00000
    347       4.0458      0.00000
    348       4.0791      0.00000
    349       4.0927      0.00000
    350       4.1107      0.00000
    351       4.2456      0.00000
    352       4.3220      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9931      2.00000
      2     -31.8193      2.00000
      3     -31.2108      2.00000
      4     -31.2108      2.00000
      5     -30.4090      2.00000
      6     -30.1748      2.00000
      7     -30.1741      2.00000
      8     -30.1439      2.00000
      9     -28.6754      2.00000
     10     -28.6675      2.00000
     11     -28.1819      2.00000
     12     -28.1769      2.00000
     13     -26.4634      2.00000
     14     -25.7130      2.00000
     15     -25.7101      2.00000
     16     -25.4998      2.00000
     17     -25.4260      2.00000
     18     -25.3081      2.00000
     19     -25.0669      2.00000
     20     -25.0392      2.00000
     21     -24.7119      2.00000
     22     -24.7082      2.00000
     23     -24.6493      2.00000
     24     -24.6473      2.00000
     25     -24.6371      2.00000
     26     -24.6354      2.00000
     27     -24.5600      2.00000
     28     -24.5522      2.00000
     29     -24.4506      2.00000
     30     -24.3535      2.00000
     31     -24.2531      2.00000
     32     -24.1691      2.00000
     33     -24.1375      2.00000
     34     -24.1293      2.00000
     35     -24.1211      2.00000
     36     -24.1211      2.00000
     37     -23.9761      2.00000
     38     -23.9758      2.00000
     39     -23.9401      2.00000
     40     -23.8926      2.00000
     41     -23.6993      2.00000
     42     -23.4697      2.00000
     43     -23.4665      2.00000
     44     -22.9478      2.00000
     45     -22.9474      2.00000
     46     -22.9114      2.00000
     47     -22.9073      2.00000
     48     -22.4226      2.00000
     49     -22.3777      2.00000
     50     -22.3754      2.00000
     51     -20.7019      2.00000
     52     -20.7011      2.00000
     53     -20.6387      2.00000
     54     -20.6379      2.00000
     55     -20.5363      2.00000
     56     -20.5350      2.00000
     57     -20.5316      2.00000
     58     -20.5306      2.00000
     59     -20.2215      2.00000
     60     -20.2193      2.00000
     61     -20.0197      2.00000
     62     -20.0189      2.00000
     63     -18.6247      2.00000
     64     -17.9814      2.00000
     65     -17.0320      2.00000
     66     -16.6009      2.00000
     67     -16.5305      2.00000
     68     -15.9976      2.00000
     69     -15.9673      2.00000
     70     -15.8832      2.00000
     71     -15.5468      2.00000
     72     -15.3388      2.00000
     73     -15.2913      2.00000
     74     -15.2819      2.00000
     75     -15.2777      2.00000
     76     -15.2010      2.00000
     77     -14.7381      2.00000
     78     -14.7351      2.00000
     79     -14.6964      2.00000
     80     -14.6948      2.00000
     81     -14.6825      2.00000
     82     -14.6754      2.00000
     83     -14.4524      2.00000
     84     -14.3689      2.00000
     85     -14.2304      2.00000
     86     -14.1265      2.00000
     87     -14.0939      2.00000
     88     -13.9838      2.00000
     89     -13.8776      2.00000
     90     -13.8744      2.00000
     91     -13.7619      2.00000
     92     -13.7609      2.00000
     93     -13.7001      2.00000
     94     -13.6992      2.00000
     95     -13.6824      2.00000
     96     -13.6551      2.00000
     97     -13.6408      2.00000
     98     -13.6344      2.00000
     99     -13.5790      2.00000
    100     -13.5483      2.00000
    101     -13.4051      2.00000
    102     -13.3919      2.00000
    103     -13.2616      2.00000
    104     -13.2307      2.00000
    105     -13.0283      2.00000
    106     -12.9617      2.00000
    107     -12.2899      2.00000
    108     -12.2684      2.00000
    109     -12.2403      2.00000
    110     -12.1913      2.00000
    111     -12.1139      2.00000
    112     -12.1060      2.00000
    113     -11.8643      2.00000
    114     -11.7510      2.00000
    115     -11.7374      2.00000
    116     -11.7061      2.00000
    117     -11.5939      2.00000
    118     -11.5789      2.00000
    119     -11.5202      2.00000
    120     -11.3735      2.00000
    121     -11.3520      2.00000
    122     -11.2245      2.00000
    123     -11.1963      2.00000
    124     -11.0409      2.00000
    125     -10.8944      2.00000
    126     -10.8825      2.00000
    127     -10.8665      2.00000
    128     -10.8575      2.00000
    129     -10.8029      2.00000
    130     -10.7506      2.00000
    131     -10.7499      2.00000
    132     -10.7150      2.00000
    133     -10.6654      2.00000
    134     -10.5701      2.00000
    135     -10.4856      2.00000
    136     -10.4838      2.00000
    137     -10.2551      2.00000
    138     -10.2213      2.00000
    139     -10.2060      2.00000
    140     -10.1977      2.00000
    141     -10.0706      2.00000
    142     -10.0077      2.00000
    143      -9.9505      2.00000
    144      -9.7363      2.00000
    145      -9.6110      2.00000
    146      -9.5848      2.00000
    147      -9.5828      2.00000
    148      -9.5645      2.00000
    149      -9.0833      2.00000
    150      -9.0687      2.00000
    151      -8.7779      2.00000
    152      -8.7384      2.00000
    153      -8.6878      2.00000
    154      -8.6164      2.00000
    155      -8.6009      2.00000
    156      -8.5351      2.00000
    157      -8.5229      2.00000
    158      -8.4656      2.00000
    159      -8.4619      2.00000
    160      -8.3290      2.00000
    161      -8.2977      2.00000
    162      -8.2377      2.00000
    163      -8.2308      2.00000
    164      -8.1730      2.00000
    165      -8.0940      2.00000
    166      -8.0720      2.00000
    167      -8.0335      2.00000
    168      -8.0206      2.00000
    169      -7.9995      2.00000
    170      -7.9990      2.00000
    171      -7.9586      2.00000
    172      -7.9484      2.00000
    173      -7.8939      2.00000
    174      -7.8371      2.00000
    175      -7.8147      2.00000
    176      -7.7633      2.00000
    177      -7.7356      2.00000
    178      -7.7246      2.00000
    179      -7.7115      2.00000
    180      -7.6731      2.00000
    181      -7.6324      2.00000
    182      -7.6119      2.00000
    183      -7.5588      2.00000
    184      -7.5352      2.00000
    185      -7.5224      2.00000
    186      -7.4592      2.00000
    187      -7.4272      2.00000
    188      -7.4024      2.00000
    189      -7.3634      2.00000
    190      -7.3316      2.00000
    191      -7.3260      2.00000
    192      -7.3088      2.00000
    193      -7.2934      2.00000
    194      -7.2534      2.00000
    195      -7.2404      2.00000
    196      -7.1910      2.00000
    197      -7.1775      2.00000
    198      -7.1462      2.00000
    199      -7.0582      2.00000
    200      -6.7441      2.00000
    201      -6.6213      2.00000
    202      -6.6130      2.00000
    203      -6.6014      2.00000
    204      -6.4940      2.00000
    205      -6.4850      2.00000
    206      -6.4270      2.00000
    207      -6.3932      2.00000
    208      -6.2903      2.00000
    209      -6.2539      2.00000
    210      -6.2361      2.00000
    211      -6.2213      2.00000
    212      -6.1427      2.00000
    213      -6.0715      2.00000
    214      -6.0306      2.00000
    215      -5.9973      2.00000
    216      -5.9770      2.00000
    217      -5.9697      2.00000
    218      -5.8649      2.00000
    219      -5.8424      2.00000
    220      -5.8051      2.00000
    221      -5.7858      2.00000
    222      -5.7170      2.00000
    223      -5.6812      2.00000
    224      -5.6695      2.00000
    225      -5.5979      2.00000
    226      -5.3789      2.00000
    227      -5.3365      2.00000
    228      -5.2715      2.00000
    229      -5.2242      2.00000
    230      -5.1885      2.00000
    231      -5.0787      2.00000
    232      -5.0342      2.00000
    233      -4.9876      2.00000
    234      -4.9497      2.00000
    235      -4.8981      2.00000
    236      -4.8784      2.00000
    237      -4.8761      2.00000
    238      -4.7932      2.00000
    239      -4.6386      2.00000
    240      -4.5818      2.00000
    241      -4.5360      2.00000
    242      -4.5329      2.00000
    243      -4.5060      2.00000
    244      -4.4977      2.00000
    245      -4.4875      2.00000
    246      -4.4613      2.00000
    247      -4.3952      2.00000
    248      -4.3221      2.00000
    249      -4.2905      2.00000
    250      -4.2847      2.00000
    251      -4.2554      2.00000
    252      -4.2409      2.00000
    253      -4.1844      2.00000
    254      -4.1804      2.00000
    255      -4.1277      2.00000
    256      -4.1136      2.00000
    257      -4.1089      2.00000
    258      -4.0836      2.00000
    259      -4.0520      2.00000
    260      -4.0161      2.00000
    261      -4.0041      2.00000
    262      -3.9362      2.00000
    263      -3.9134      2.00000
    264      -3.8455      2.00000
    265      -3.7965      2.00000
    266      -3.7943      2.00000
    267      -3.7393      2.00000
    268      -3.6319      2.00000
    269      -2.7224      2.00000
    270      -2.6777      2.00000
    271      -2.3889      2.00000
    272      -2.3722      2.00000
    273      -2.3241      2.00000
    274      -2.3217      2.00000
    275      -2.2937      1.99989
    276      -2.2914      1.99986
    277      -2.2332      1.96935
    278      -2.2218      1.93404
    279      -2.1954      1.72494
    280      -2.1782      1.45445
    281      -2.1108      0.19358
    282      -0.9735      0.00000
    283      -0.7100      0.00000
    284      -0.3277      0.00000
    285      -0.2463      0.00000
    286       0.1078      0.00000
    287       0.6768      0.00000
    288       0.8428      0.00000
    289       0.9464      0.00000
    290       0.9950      0.00000
    291       1.1382      0.00000
    292       1.1824      0.00000
    293       1.5816      0.00000
    294       1.6224      0.00000
    295       1.6285      0.00000
    296       1.7204      0.00000
    297       1.7488      0.00000
    298       1.8377      0.00000
    299       1.9536      0.00000
    300       2.0713      0.00000
    301       2.1461      0.00000
    302       2.2412      0.00000
    303       2.2684      0.00000
    304       2.3727      0.00000
    305       2.4037      0.00000
    306       2.4844      0.00000
    307       2.5677      0.00000
    308       2.5679      0.00000
    309       2.5897      0.00000
    310       2.7429      0.00000
    311       2.7459      0.00000
    312       2.8305      0.00000
    313       2.8435      0.00000
    314       2.8478      0.00000
    315       2.9026      0.00000
    316       2.9441      0.00000
    317       2.9776      0.00000
    318       3.0073      0.00000
    319       3.0193      0.00000
    320       3.1070      0.00000
    321       3.1301      0.00000
    322       3.1892      0.00000
    323       3.2118      0.00000
    324       3.2646      0.00000
    325       3.2648      0.00000
    326       3.2847      0.00000
    327       3.3005      0.00000
    328       3.3810      0.00000
    329       3.4291      0.00000
    330       3.4302      0.00000
    331       3.4761      0.00000
    332       3.5071      0.00000
    333       3.5475      0.00000
    334       3.5624      0.00000
    335       3.5914      0.00000
    336       3.6221      0.00000
    337       3.6565      0.00000
    338       3.7487      0.00000
    339       3.7538      0.00000
    340       3.7831      0.00000
    341       3.8140      0.00000
    342       3.9091      0.00000
    343       3.9218      0.00000
    344       3.9398      0.00000
    345       3.9728      0.00000
    346       4.0181      0.00000
    347       4.0687      0.00000
    348       4.0700      0.00000
    349       4.1059      0.00000
    350       4.1101      0.00000
    351       4.1339      0.00000
    352       4.1646      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.312   0.000  -0.001   0.002   0.000  -0.001   0.002
 -0.312  -1.854   0.000  -0.002   0.004   0.000  -0.002   0.004
  0.000   0.000 -17.282  -0.000  -0.000 -17.017  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.299  -0.003  -0.000 -17.033  -0.003
  0.002   0.004  -0.000  -0.003 -17.305  -0.000  -0.003 -17.039
  0.000   0.000 -17.017  -0.000  -0.000 -16.748  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.033  -0.003  -0.000 -16.765  -0.003
  0.002   0.004  -0.000  -0.003 -17.039  -0.000  -0.003 -16.770
 -0.000  -0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.002   0.000  -0.000  -0.002   0.000  -0.000
 -0.003  -0.001  -0.000  -0.002  -0.002  -0.000  -0.002  -0.002
 -0.002  -0.000  -0.000   0.003  -0.001  -0.000   0.003  -0.001
 -0.009  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.038   0.064   0.000   0.038  -0.065   0.000   0.000   0.002   0.002   0.006
 -0.006   0.205   0.000   0.112  -0.202   0.000  -0.089   0.161   0.000   0.000  -0.011  -0.012  -0.023
  0.000   0.000   4.331   0.000   0.000  -2.178   0.000   0.000  -0.083   0.087   0.000   0.000   0.000
 -0.038   0.112   0.000   2.761  -0.401   0.000  -0.822   0.360   0.000   0.000  -0.011  -0.023  -0.049
  0.064  -0.202   0.000  -0.401   2.448   0.000   0.360  -0.567   0.000   0.000   0.027  -0.010   0.010
  0.000   0.000  -2.178   0.000   0.000   2.043   0.000   0.000   0.069  -0.074   0.000   0.000   0.000
  0.038  -0.089   0.000  -0.822   0.360   0.000   0.894  -0.321   0.000   0.000   0.014   0.015   0.043
 -0.065   0.161   0.000   0.360  -0.567   0.000  -0.321   0.694   0.000   0.000  -0.021   0.011  -0.015
  0.000   0.000  -0.083   0.000   0.000   0.069   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.087   0.000   0.000  -0.074   0.000   0.000  -0.004   0.010   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.011   0.027   0.000   0.014  -0.021   0.000   0.000   0.002  -0.000   0.002
  0.002  -0.012   0.000  -0.023  -0.010   0.000   0.015   0.011   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.023   0.000  -0.049   0.010   0.000   0.043  -0.015   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196224
  Edisp (eV):   -8.24925

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89763.31293 88180.37859************    -0.00000    -0.00000    58.16086
  Hartree 98816.80035 98010.21269-86732.70447    -0.00000    -0.00000   120.17711
  E(xc)   -2499.91140 -2503.94148 -2503.85850    -0.00000    -0.00000     0.48588
  Local  ************************179145.49579     0.00000    -0.00000  -184.21648
  n-local  -660.73463  -677.96458  -677.36061     0.00000    -0.00000    -6.51572
  augment   147.71414   160.93931   161.90711     0.00000     0.00000    -0.63283
  Kinetic 10079.64647 10309.59254 10277.72455    -0.00001     0.00000    12.32651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.52225    -9.32876    -7.42253    -0.00000     0.00000     0.23884
  -------------------------------------------------------------------------------------
  Total      -4.09167     0.70216    -8.63454     0.00000     0.00000     0.02417
  in kB      -1.77923     0.30533    -3.75467     0.00000     0.00000     0.01051
  external pressure =       -1.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.158E+03 0.102E-11 0.874E+03   -.157E+03 -.193E-11 -.875E+03   -.168E+01 0.000E+00 0.974E+00   0.116E+00 -.143E-11 0.375E-01
   -.143E+03 0.731E-11 -.446E+02   0.143E+03 0.969E-12 0.409E+02   0.450E+00 0.000E+00 0.351E+01   -.517E-01 -.120E-11 0.174E+00
   0.701E+02 -.573E+02 0.159E+03   -.703E+02 0.570E+02 -.162E+03   0.705E-01 0.332E+00 0.282E+01   0.304E-01 -.920E-01 0.261E+00
   0.701E+02 0.573E+02 0.159E+03   -.703E+02 -.570E+02 -.162E+03   0.705E-01 -.332E+00 0.282E+01   0.304E-01 0.920E-01 0.261E+00
   -.112E+03 -.283E-11 0.252E+02   0.113E+03 -.136E-11 -.272E+02   -.638E+00 0.000E+00 0.187E+01   -.701E-02 0.466E-12 0.147E+00
   0.151E+03 -.125E-11 0.103E+04   -.148E+03 -.140E-11 -.103E+04   -.267E+01 0.000E+00 0.907E+00   -.332E+00 0.892E-13 0.560E-01
   -.679E+02 -.908E+02 0.847E+03   0.692E+02 0.908E+02 -.850E+03   -.808E+00 -.100E+00 0.234E+01   -.257E+00 0.218E+00 0.107E+00
   -.679E+02 0.908E+02 0.847E+03   0.692E+02 -.908E+02 -.850E+03   -.808E+00 0.100E+00 0.234E+01   -.257E+00 -.218E+00 0.107E+00
   -.242E+01 -.557E+01 0.887E+02   0.174E+01 0.555E+01 -.905E+02   0.710E+00 0.114E+00 0.209E+01   0.533E-02 -.278E-01 0.114E-01
   -.242E+01 0.557E+01 0.887E+02   0.174E+01 -.555E+01 -.905E+02   0.710E+00 -.114E+00 0.209E+01   0.533E-02 0.278E-01 0.114E-01
   0.966E+01 0.816E+01 -.213E+03   -.103E+02 -.733E+01 0.212E+03   0.709E+00 -.660E+00 0.892E+00   0.116E-01 -.431E-01 0.320E-01
   0.966E+01 -.816E+01 -.213E+03   -.103E+02 0.733E+01 0.212E+03   0.709E+00 0.660E+00 0.892E+00   0.116E-01 0.431E-01 0.320E-01
   0.446E+01 0.141E-12 -.217E+03   -.426E+01 -.131E-12 0.216E+03   0.796E-01 0.000E+00 0.639E+00   0.364E-02 -.200E-13 0.145E-01
   0.235E+02 -.368E-12 -.279E+03   -.237E+02 0.215E-13 0.277E+03   0.570E+00 0.000E+00 0.192E+01   -.351E-01 -.187E-12 0.541E-01
   -.726E+00 -.213E+02 -.171E+03   0.171E+01 0.206E+02 0.171E+03   -.907E+00 0.766E+00 -.291E+00   -.983E-02 -.254E-01 0.231E-01
   -.726E+00 0.213E+02 -.171E+03   0.171E+01 -.206E+02 0.171E+03   -.907E+00 -.766E+00 -.291E+00   -.983E-02 0.254E-01 0.231E-01
   0.677E+01 0.331E+02 -.337E+03   -.394E+01 -.334E+02 0.329E+03   -.321E+01 0.242E+00 0.783E+01   0.253E-01 -.522E-01 0.758E-01
   0.677E+01 -.331E+02 -.337E+03   -.394E+01 0.334E+02 0.329E+03   -.321E+01 -.242E+00 0.783E+01   0.253E-01 0.522E-01 0.758E-01
   0.287E+02 -.604E+01 -.372E+03   -.268E+02 0.830E+01 0.370E+03   -.172E+01 -.214E+01 0.110E+01   -.467E-01 -.108E+00 0.151E+00
   0.287E+02 0.604E+01 -.372E+03   -.268E+02 -.830E+01 0.370E+03   -.172E+01 0.214E+01 0.110E+01   -.467E-01 0.108E+00 0.151E+00
   0.999E+01 0.602E+01 0.721E+03   -.103E+02 -.498E+01 -.726E+03   0.301E+00 -.167E+01 0.385E+01   0.297E-01 0.570E-01 -.483E-01
   0.999E+01 -.602E+01 0.721E+03   -.103E+02 0.498E+01 -.726E+03   0.301E+00 0.167E+01 0.385E+01   0.297E-01 -.570E-01 -.483E-01
   -.484E+01 0.379E+02 0.669E+03   0.499E+01 -.370E+02 -.672E+03   -.927E+00 -.984E+00 0.413E+01   0.400E-01 0.399E-01 0.260E+00
   -.484E+01 -.379E+02 0.669E+03   0.499E+01 0.370E+02 -.672E+03   -.927E+00 0.984E+00 0.413E+01   0.400E-01 -.399E-01 0.260E+00
   0.104E+03 0.872E-12 0.885E+01   -.104E+03 0.733E-12 -.927E+01   -.130E+00 0.000E+00 0.182E+00   -.231E-01 -.738E-12 0.159E+00
   -.313E+02 -.605E-12 -.757E+03   0.315E+02 0.188E-12 0.757E+03   -.447E+00 0.000E+00 -.176E+00   0.102E+00 -.956E-12 0.107E+00
   -.284E+02 -.915E+02 -.183E+03   0.286E+02 0.915E+02 0.182E+03   -.141E+00 0.186E+00 0.139E+01   -.202E-02 -.441E-01 0.139E+00
   -.284E+02 0.915E+02 -.183E+03   0.286E+02 -.915E+02 0.182E+03   -.141E+00 -.186E+00 0.139E+01   -.202E-02 0.441E-01 0.139E+00
   0.537E+02 0.940E-12 0.202E+03   -.526E+02 -.828E-12 -.206E+03   -.119E+01 0.000E+00 0.430E+01   0.334E-01 0.537E-13 0.181E+00
   0.259E+02 0.817E-12 0.665E+03   -.263E+02 -.629E-12 -.666E+03   0.320E+00 0.000E+00 0.978E+00   -.286E-01 0.641E-12 0.672E-01
   0.765E+00 -.592E+02 0.320E+03   -.130E+01 0.591E+02 -.321E+03   0.496E+00 0.633E-01 0.921E+00   0.150E-01 0.987E-01 0.143E+00
   0.765E+00 0.592E+02 0.320E+03   -.130E+01 -.591E+02 -.321E+03   0.496E+00 -.633E-01 0.921E+00   0.150E-01 -.987E-01 0.143E+00
   -.862E-01 -.185E+03 -.854E+03   -.732E-01 0.209E+03 0.890E+03   0.820E-01 -.240E+02 -.360E+02   -.749E-01 -.154E+00 0.105E+00
   -.862E-01 0.185E+03 -.854E+03   -.732E-01 -.209E+03 0.890E+03   0.820E-01 0.240E+02 -.360E+02   -.749E-01 0.154E+00 0.105E+00
   -.495E+02 0.269E+03 -.597E+03   0.514E+02 -.303E+03 0.615E+03   -.192E+01 0.343E+02 -.187E+02   0.437E-01 -.870E-01 0.879E-01
   -.495E+02 -.269E+03 -.597E+03   0.514E+02 0.303E+03 0.615E+03   -.192E+01 -.343E+02 -.187E+02   0.437E-01 0.870E-01 0.879E-01
   0.244E+03 0.692E+01 -.254E+03   -.283E+03 -.166E+01 0.241E+03   0.390E+02 -.546E+01 0.132E+02   -.152E-02 -.629E-01 0.792E-01
   0.244E+03 -.692E+01 -.254E+03   -.283E+03 0.166E+01 0.241E+03   0.390E+02 0.546E+01 0.132E+02   -.152E-02 0.629E-01 0.792E-01
   -.542E+02 -.173E+03 -.628E+03   0.644E+02 0.197E+03 0.647E+03   -.101E+02 -.230E+02 -.187E+02   0.539E-02 -.483E-01 0.614E-01
   -.542E+02 0.173E+03 -.628E+03   0.644E+02 -.197E+03 0.647E+03   -.101E+02 0.230E+02 -.187E+02   0.539E-02 0.483E-01 0.614E-01
   -.663E+02 0.203E+03 -.522E+03   0.800E+02 -.239E+03 0.528E+03   -.137E+02 0.361E+02 -.558E+01   -.108E+00 -.891E-01 0.199E+00
   -.663E+02 -.203E+03 -.522E+03   0.800E+02 0.239E+03 0.528E+03   -.137E+02 -.361E+02 -.558E+01   -.108E+00 0.891E-01 0.199E+00
   0.264E+03 0.120E+02 -.250E+03   -.304E+03 -.170E+02 0.231E+03   0.408E+02 0.520E+01 0.190E+02   -.307E-02 -.115E+00 0.157E+00
   0.264E+03 -.120E+02 -.250E+03   -.304E+03 0.170E+02 0.231E+03   0.408E+02 -.520E+01 0.190E+02   -.307E-02 0.115E+00 0.157E+00
   -.138E+03 -.183E+02 0.814E+02   0.165E+03 0.228E+02 -.129E+03   -.268E+02 -.430E+01 0.476E+02   0.837E-02 -.545E-01 0.101E+00
   -.138E+03 0.183E+02 0.814E+02   0.165E+03 -.228E+02 -.129E+03   -.268E+02 0.430E+01 0.476E+02   0.837E-02 0.545E-01 0.101E+00
   -.160E+03 -.596E+02 0.184E+00   0.188E+03 0.714E+02 -.393E+02   -.286E+02 -.118E+02 0.391E+02   -.190E-01 -.584E-01 0.152E+00
   -.160E+03 0.596E+02 0.184E+00   0.188E+03 -.714E+02 -.393E+02   -.286E+02 0.118E+02 0.391E+02   -.190E-01 0.584E-01 0.152E+00
   0.103E+03 0.255E-12 -.535E+03   -.790E+02 0.373E-12 0.551E+03   -.240E+02 0.000E+00 -.162E+02   0.102E+00 -.566E-12 0.324E+00
   0.232E+02 0.755E+02 0.817E+01   -.231E+02 -.357E+02 -.372E+01   -.160E+00 -.398E+02 -.460E+01   0.512E-01 -.769E-01 0.648E-01
   0.232E+02 -.755E+02 0.817E+01   -.231E+02 0.357E+02 -.372E+01   -.160E+00 0.398E+02 -.460E+01   0.512E-01 0.769E-01 0.648E-01
   -.921E+02 -.514E+02 -.752E+03   0.107E+03 0.379E+02 0.782E+03   -.150E+02 0.135E+02 -.299E+02   0.381E-02 -.599E-01 0.552E-01
   -.921E+02 0.514E+02 -.752E+03   0.107E+03 -.379E+02 0.782E+03   -.150E+02 -.135E+02 -.299E+02   0.381E-02 0.599E-01 0.552E-01
   -.114E+03 0.593E+01 -.661E+03   0.114E+03 0.279E+02 0.668E+03   0.353E+00 -.336E+02 -.715E+01   -.376E-01 -.747E-01 0.681E-01
   -.114E+03 -.593E+01 -.661E+03   0.114E+03 -.279E+02 0.668E+03   0.353E+00 0.336E+02 -.715E+01   -.376E-01 0.747E-01 0.681E-01
   -.252E+02 0.347E+02 0.131E+03   0.166E+02 -.203E+02 -.167E+03   0.858E+01 -.144E+02 0.357E+02   -.102E-01 -.555E-01 0.878E-01
   -.252E+02 -.347E+02 0.131E+03   0.166E+02 0.203E+02 -.167E+03   0.858E+01 0.144E+02 0.357E+02   -.102E-01 0.555E-01 0.878E-01
   -.297E+01 0.161E-11 0.523E+03   -.127E+02 0.697E-12 -.565E+03   0.153E+02 0.000E+00 0.419E+02   -.492E-01 -.337E-12 0.792E-01
   -.112E+02 -.268E+03 0.861E+03   0.109E+02 0.312E+03 -.879E+03   0.275E+00 -.443E+02 0.186E+02   0.276E-01 0.239E+00 0.170E-01
   -.112E+02 0.268E+03 0.861E+03   0.109E+02 -.312E+03 -.879E+03   0.275E+00 0.443E+02 0.186E+02   0.276E-01 -.239E+00 0.170E-01
   -.166E+02 0.313E+03 0.694E+03   0.165E+02 -.355E+03 -.695E+03   0.122E+00 0.427E+02 0.820E+00   0.352E-01 0.133E+00 0.367E-02
   -.166E+02 -.313E+03 0.694E+03   0.165E+02 0.355E+03 -.695E+03   0.122E+00 -.427E+02 0.820E+00   0.352E-01 -.133E+00 0.367E-02
   -.214E+03 -.827E+02 0.978E+03   0.250E+03 0.947E+02 -.101E+04   -.361E+02 -.120E+02 0.303E+02   -.104E+00 0.786E-01 0.342E-01
   -.214E+03 0.827E+02 0.978E+03   0.250E+03 -.947E+02 -.101E+04   -.361E+02 0.120E+02 0.303E+02   -.104E+00 -.786E-01 0.342E-01
   0.252E+03 -.476E+02 0.909E+03   -.295E+03 0.573E+02 -.932E+03   0.426E+02 -.985E+01 0.233E+02   0.151E+00 0.750E-01 0.437E-01
   0.252E+03 0.476E+02 0.909E+03   -.295E+03 -.573E+02 -.932E+03   0.426E+02 0.985E+01 0.233E+02   0.151E+00 -.750E-01 0.437E-01
   0.406E+02 0.177E+03 0.988E+03   -.510E+02 -.205E+03 -.102E+04   0.104E+02 0.285E+02 0.368E+02   -.450E-01 -.410E-01 -.109E+00
   0.406E+02 -.177E+03 0.988E+03   -.510E+02 0.205E+03 -.102E+04   0.104E+02 -.285E+02 0.368E+02   -.450E-01 0.410E-01 -.109E+00
   -.233E+03 0.141E+03 0.602E+03   0.273E+03 -.152E+03 -.596E+03   -.400E+02 0.107E+02 -.625E+01   0.220E+00 0.390E-01 0.150E+00
   -.233E+03 -.141E+03 0.602E+03   0.273E+03 0.152E+03 -.596E+03   -.400E+02 -.107E+02 -.625E+01   0.220E+00 -.390E-01 0.150E+00
   -.114E+02 -.183E+03 0.257E+03   0.145E+02 0.206E+03 -.226E+03   -.305E+01 -.233E+02 -.313E+02   0.122E-01 0.320E-01 -.279E-01
   -.114E+02 0.183E+03 0.257E+03   0.145E+02 -.206E+03 -.226E+03   -.305E+01 0.233E+02 -.313E+02   0.122E-01 -.320E-01 -.279E-01
   0.157E+03 0.101E+03 0.302E+03   -.179E+03 -.106E+03 -.275E+03   0.225E+02 0.563E+01 -.276E+02   -.153E+00 0.536E-01 0.286E+00
   0.157E+03 -.101E+03 0.302E+03   -.179E+03 0.106E+03 -.275E+03   0.225E+02 -.563E+01 -.276E+02   -.153E+00 -.536E-01 0.286E+00
   0.140E+02 -.538E-12 -.833E+03   -.400E+02 -.870E-12 0.808E+03   0.262E+02 0.000E+00 0.245E+02   -.255E+00 -.827E-12 0.552E-01
   0.431E+02 0.258E-11 -.815E+03   -.161E+02 -.323E-12 0.823E+03   -.272E+02 0.000E+00 -.859E+01   -.993E-02 0.196E-12 0.303E-01
   -.467E+02 0.714E-14 -.824E+03   0.233E+02 -.203E-12 0.794E+03   0.233E+02 0.000E+00 0.290E+02   -.120E-01 -.128E-12 0.325E-01
   -.333E+02 0.569E+02 0.261E+03   0.980E+01 -.428E+02 -.235E+03   0.241E+02 -.138E+02 -.264E+02   -.413E-01 0.428E-01 0.117E+00
   -.333E+02 -.569E+02 0.261E+03   0.980E+01 0.428E+02 -.235E+03   0.241E+02 0.138E+02 -.264E+02   -.413E-01 -.428E-01 0.117E+00
   0.293E+02 0.375E+02 -.795E+03   -.171E+02 -.557E+02 0.768E+03   -.123E+02 0.182E+02 0.273E+02   -.154E-01 -.528E-01 0.224E-01
   0.293E+02 -.375E+02 -.795E+03   -.171E+02 0.557E+02 0.768E+03   -.123E+02 -.182E+02 0.273E+02   -.154E-01 0.528E-01 0.224E-01
   0.245E+02 -.383E+02 -.825E+03   -.134E+02 0.716E+02 0.821E+03   -.115E+02 -.329E+02 0.421E+01   0.148E+00 -.259E+00 0.169E-01
   0.245E+02 0.383E+02 -.825E+03   -.134E+02 -.716E+02 0.821E+03   -.115E+02 0.329E+02 0.421E+01   0.148E+00 0.259E+00 0.169E-01
   -.206E+01 0.585E+02 0.302E+03   -.150E+01 -.350E+02 -.276E+03   0.351E+01 -.235E+02 -.258E+02   0.112E+00 0.459E-01 0.106E+00
   -.206E+01 -.585E+02 0.302E+03   -.150E+01 0.350E+02 -.276E+03   0.351E+01 0.235E+02 -.258E+02   0.112E+00 -.459E-01 0.106E+00
   0.576E+02 0.128E-12 -.324E+03   -.255E+02 -.525E-12 0.303E+03   -.320E+02 0.000E+00 0.206E+02   0.623E-02 0.202E-12 0.112E+00
   0.237E+02 0.425E-13 0.980E+01   -.233E+02 0.830E-13 -.168E+02   -.391E+00 0.000E+00 0.687E+01   0.556E-02 -.101E-12 0.360E-01
   0.827E+02 -.690E-13 -.103E+03   -.904E+02 0.594E-13 0.105E+03   0.758E+01 0.000E+00 -.218E+01   0.322E-01 -.103E-12 0.321E-01
   0.476E+02 0.463E+02 0.391E+02   -.531E+02 -.492E+02 -.419E+02   0.545E+01 0.297E+01 0.283E+01   0.746E-02 -.117E-01 0.148E-01
   0.476E+02 -.463E+02 0.391E+02   -.531E+02 0.492E+02 -.419E+02   0.545E+01 -.297E+01 0.283E+01   0.746E-02 0.117E-01 0.148E-01
   -.361E+02 0.815E+02 -.365E+02   0.409E+02 -.874E+02 0.392E+02   -.491E+01 0.601E+01 -.286E+01   0.521E-02 -.935E-02 0.133E-01
   -.361E+02 -.815E+02 -.365E+02   0.409E+02 0.874E+02 0.392E+02   -.491E+01 -.601E+01 -.286E+01   0.521E-02 0.935E-02 0.133E-01
   -.452E+02 -.302E+02 -.488E+02   0.489E+02 0.314E+02 0.442E+02   -.365E+01 -.120E+01 0.453E+01   -.761E-03 -.905E-02 0.133E-01
   -.452E+02 0.302E+02 -.488E+02   0.489E+02 -.314E+02 0.442E+02   -.365E+01 0.120E+01 0.453E+01   -.761E-03 0.905E-02 0.133E-01
   0.290E+02 -.475E+02 -.100E+03   -.357E+02 0.515E+02 0.983E+02   0.650E+01 -.406E+01 0.162E+01   0.432E-02 -.826E-02 0.931E-02
   0.290E+02 0.475E+02 -.100E+03   -.357E+02 -.515E+02 0.983E+02   0.650E+01 0.406E+01 0.162E+01   0.432E-02 0.826E-02 0.931E-02
   -.743E+02 0.439E+02 -.960E+02   0.810E+02 -.482E+02 0.958E+02   -.677E+01 0.430E+01 0.163E+00   0.203E-02 -.114E-01 0.116E-01
   -.743E+02 -.439E+02 -.960E+02   0.810E+02 0.482E+02 0.958E+02   -.677E+01 -.430E+01 0.163E+00   0.203E-02 0.114E-01 0.116E-01
   0.250E+02 0.516E+02 -.108E+03   -.311E+02 -.568E+02 0.107E+03   0.622E+01 0.509E+01 0.447E+00   -.157E-01 -.135E-01 0.145E-01
   0.250E+02 -.516E+02 -.108E+03   -.311E+02 0.568E+02 0.107E+03   0.622E+01 -.509E+01 0.447E+00   -.157E-01 0.135E-01 0.145E-01
   -.196E+01 0.773E+02 0.341E+01   0.260E+01 -.849E+02 -.203E+01   -.595E+00 0.763E+01 -.135E+01   -.228E-02 -.101E-01 0.168E-01
   -.196E+01 -.773E+02 0.341E+01   0.260E+01 0.849E+02 -.203E+01   -.595E+00 -.763E+01 -.135E+01   -.228E-02 0.101E-01 0.168E-01
   -.222E+02 -.339E+02 -.598E+02   0.245E+02 0.382E+02 0.669E+02   -.221E+01 -.412E+01 -.704E+01   -.263E-02 -.137E-01 0.172E-01
   -.222E+02 0.339E+02 -.598E+02   0.245E+02 -.382E+02 0.669E+02   -.221E+01 0.412E+01 -.704E+01   -.263E-02 0.137E-01 0.172E-01
   0.408E+02 0.128E-12 -.622E+01   -.450E+02 0.883E-13 0.127E+02   0.435E+01 0.000E+00 -.664E+01   -.670E-02 -.622E-13 0.149E-01
   -.738E+02 0.198E-12 0.559E+02   0.819E+02 0.138E-12 -.537E+02   -.795E+01 0.000E+00 -.216E+01   -.503E-02 -.627E-13 0.159E-01
   0.388E+01 0.460E-12 -.221E+03   -.433E+01 0.422E-14 0.230E+03   0.486E+00 0.000E+00 -.827E+01   -.331E-01 -.115E-12 -.179E-01
   -.743E+02 -.313E-12 -.117E+03   0.813E+02 -.261E-12 0.115E+03   -.711E+01 0.000E+00 0.197E+01   -.192E-01 -.143E-12 0.769E-02
   0.343E+02 0.655E-13 -.154E+03   -.353E+02 -.805E-13 0.162E+03   0.103E+01 0.000E+00 -.810E+01   -.199E-02 0.402E-13 0.945E-02
   0.143E+02 -.506E-12 -.217E+03   -.166E+02 -.285E-13 0.225E+03   0.235E+01 0.000E+00 -.822E+01   0.195E-02 -.119E-13 -.439E-03
   0.996E+02 -.248E-12 -.134E+03   -.107E+03 -.567E-13 0.134E+03   0.809E+01 0.000E+00 -.110E+00   -.357E-02 0.551E-13 0.424E-02
   -.948E+02 0.517E-12 -.132E+03   0.103E+03 -.372E-13 0.132E+03   -.831E+01 0.000E+00 0.769E+00   0.455E-02 -.733E-14 0.277E-02
   -.725E+02 0.166E+01 0.473E+02   0.798E+02 -.513E+00 -.482E+02   -.772E+01 -.118E+01 0.683E+00   -.147E-01 0.118E-01 0.224E-01
   -.725E+02 -.166E+01 0.473E+02   0.798E+02 0.513E+00 -.482E+02   -.772E+01 0.118E+01 0.683E+00   -.147E-01 -.118E-01 0.224E-01
   0.461E+01 0.613E+02 0.120E+03   -.624E+01 -.673E+02 -.125E+03   0.153E+01 0.573E+01 0.513E+01   -.996E-02 0.102E-01 0.147E-01
   0.461E+01 -.613E+02 0.120E+03   -.624E+01 0.673E+02 -.125E+03   0.153E+01 -.573E+01 0.513E+01   -.996E-02 -.102E-01 0.147E-01
   0.427E+02 0.226E+02 -.211E+03   -.464E+02 -.250E+02 0.218E+03   0.384E+01 0.233E+01 -.700E+01   -.587E-02 -.114E-01 0.286E-02
   0.427E+02 -.226E+02 -.211E+03   -.464E+02 0.250E+02 0.218E+03   0.384E+01 -.233E+01 -.700E+01   -.587E-02 0.114E-01 0.286E-02
   -.755E+01 -.471E+02 -.141E+03   0.899E+01 0.538E+02 0.141E+03   -.173E+01 -.679E+01 -.432E+00   -.176E-02 -.516E-02 0.448E-02
   -.755E+01 0.471E+02 -.141E+03   0.899E+01 -.538E+02 0.141E+03   -.173E+01 0.679E+01 -.432E+00   -.176E-02 0.516E-02 0.448E-02
   0.755E+02 0.269E+02 -.156E+03   -.829E+02 -.298E+02 0.158E+03   0.736E+01 0.289E+01 -.197E+01   0.315E-01 -.224E-01 -.148E-02
   0.755E+02 -.269E+02 -.156E+03   -.829E+02 0.298E+02 0.158E+03   0.736E+01 -.289E+01 -.197E+01   0.315E-01 0.224E-01 -.148E-02
   -.424E+02 0.579E+02 -.154E+03   0.470E+02 -.635E+02 0.155E+03   -.461E+01 0.563E+01 -.111E+01   0.177E-01 -.380E-01 -.111E-02
   -.424E+02 -.579E+02 -.154E+03   0.470E+02 0.635E+02 0.155E+03   -.461E+01 -.563E+01 -.111E+01   0.177E-01 0.380E-01 -.111E-02
   -.289E+02 0.812E+02 0.695E+02   0.326E+02 -.884E+02 -.703E+02   -.374E+01 0.711E+01 0.578E+00   0.103E-01 0.884E-02 0.166E-01
   -.289E+02 -.812E+02 0.695E+02   0.326E+02 0.884E+02 -.703E+02   -.374E+01 -.711E+01 0.578E+00   0.103E-01 -.884E-02 0.166E-01
   0.197E+02 0.127E+02 0.120E+03   -.237E+02 -.124E+02 -.126E+03   0.389E+01 -.363E+00 0.539E+01   0.331E-01 0.125E-01 0.250E-01
   0.197E+02 -.127E+02 0.120E+03   -.237E+02 0.124E+02 -.126E+03   0.389E+01 0.363E+00 0.539E+01   0.331E-01 -.125E-01 0.250E-01
   0.125E+02 -.103E-12 -.316E+02   -.138E+02 -.120E-12 0.355E+02   0.139E+01 0.000E+00 -.414E+01   0.319E-02 0.490E-15 0.158E-01
   0.746E+02 -.186E-12 -.143E+02   -.817E+02 -.877E-13 0.109E+02   0.711E+01 0.000E+00 0.346E+01   -.329E-02 0.397E-13 0.168E-01
 -----------------------------------------------------------------------------------------------
   0.423E+02 -.196E-11 -.257E+03   -.398E-12 -.336E-12 0.159E-11   -.421E+02 0.000E+00 0.248E+03   -.258E+00 0.577E-11 0.823E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20950      8.02780      1.12598        -0.077551      0.000000      0.163697
      4.90923      8.02780      5.53331        -0.110014      0.000000      0.091783
      5.38045     12.99148      4.17100        -0.000322      0.022302     -0.053575
      5.38045      3.06412      4.17100        -0.000322     -0.022302     -0.053575
      0.61423      0.00000      5.18048         0.198713      0.000000     -0.009345
      2.89967      0.00000      0.46532         0.015401      0.000000      0.010187
      2.67731      5.39990      1.47391         0.168816      0.041381     -0.032932
      2.67731     10.65570      1.47391         0.168816     -0.041381     -0.032932
      9.27327     11.85675      2.97472         0.049027      0.107264      0.359136
      9.27327      4.19885      2.97472         0.049027     -0.107264      0.359136
      1.09105     11.81432      8.63494         0.042838      0.094311     -0.009408
      1.09105      4.24128      8.63494         0.042838     -0.094311     -0.009408
      7.93262      0.00000      9.00983         0.215545      0.000000     -0.157634
      3.16953      8.02780      9.25578         0.249414      0.000000     -0.186731
      5.68081     12.31104      8.21996         0.086605      0.140007      0.041335
      5.68081      3.74456      8.21996         0.086605     -0.140007      0.041335
      8.40582     13.32037      7.23042        -0.358631     -0.033131      0.432379
      8.40582      2.73523      7.23042        -0.358631      0.033131      0.432379
      3.60144     10.80316      7.63899         0.202159     -0.045870      0.129893
      3.60144      5.25244      7.63899         0.202159      0.045870      0.129893
      9.14786      5.38049      0.59004         0.019713     -0.571113     -0.609661
      9.14786     10.67511      0.59004         0.019713      0.571113     -0.609661
      4.79771      2.89928      0.77458        -0.739769     -0.067842      0.705044
      4.79771     13.15632      0.77458        -0.739769      0.067842      0.705044
      1.71118      8.02780      5.29486        -0.068484      0.000000     -0.046870
      8.14978      8.02780      9.46431        -0.065948      0.000000      0.142425
      3.02376     14.11470      6.41111         0.042986      0.049308      0.122666
      3.02376      1.94090      6.41111         0.042986     -0.049308      0.122666
      6.68755      0.00000      4.67511         0.040008      0.000000      0.171737
      0.20186      0.00000      2.21292        -0.159692      0.000000     -0.091066
      5.57227      6.11065      3.40488        -0.024350     -0.012149     -0.022425
      5.57227      9.94495      3.40488        -0.024350      0.012149     -0.022425
      3.79724     11.71343      8.83243        -0.129672      0.044890      0.129365
      3.79724      4.34217      8.83243        -0.129672     -0.044890      0.129365
      8.83585     12.10004      8.02060        -0.004223      0.071920     -0.058814
      8.83585      3.95556      8.02060        -0.004223     -0.071920     -0.058814
      6.91905     13.28298      7.07528         0.166968     -0.246811     -0.058164
      6.91905      2.77262      7.07528         0.166968      0.246811     -0.058164
      8.68703     14.50919      8.15844         0.101828      0.235773      0.169327
      8.68703      1.54641      8.15844         0.101828     -0.235773      0.169327
      3.98434      9.41103      8.05901        -0.074222     -0.088639      0.014786
      3.98434      6.64457      8.05901        -0.074222      0.088639      0.014786
      2.16271     10.82769      7.28118        -0.025247      0.125481     -0.199745
      2.16271      5.22791      7.28118        -0.025247     -0.125481     -0.199745
      9.12479     13.47668      6.00540         0.175159      0.079141     -0.286722
      9.12479      2.57892      6.00540         0.175159     -0.079141     -0.286722
      4.55729     11.23747      6.60805        -0.123587     -0.009466      0.040490
      4.55729      4.81813      6.60805        -0.123587      0.009466      0.040490
      1.42022      8.02780      8.26158        -0.030584      0.000000      0.068341
      8.09348     10.94949      4.58084        -0.007898     -0.084329     -0.067311
      8.09348      5.10611      4.58084        -0.007898      0.084329     -0.067311
      1.61404     13.74534      8.92251         0.029709     -0.055881      0.069345
      1.61404      2.31026      8.92251         0.029709      0.055881      0.069345
      6.35849     10.53789      8.95437         0.089609      0.176779      0.056196
      6.35849      5.51771      8.95437         0.089609     -0.176779      0.056196
      1.27309     10.92665      4.26612        -0.010609     -0.064626     -0.216373
      1.27309      5.12895      4.26612        -0.010609      0.064626     -0.216373
      3.18834      8.02780      2.27501        -0.420235      0.000000      0.168132
      4.69738      4.28468      0.28636         0.049205      0.185016      0.006230
      4.69738     11.77092      0.28636         0.049205     -0.185016      0.006230
      9.19844      3.88463      0.92869         0.091985      0.657053     -0.004917
      9.19844     12.17097      0.92869         0.091985     -0.657053     -0.004917
      0.70694      5.74150     -0.24333        -0.193395      0.004932      0.191873
      0.70694     10.31410     -0.24333        -0.193395     -0.004932      0.191873
      7.87493      5.76484     -0.03398         0.258578     -0.079952      0.203758
      7.87493     10.29076     -0.03398         0.258578      0.079952      0.203758
      4.40032      1.95889     -0.28244        -0.124815     -0.179633     -0.105371
      4.40032     14.09671     -0.28244        -0.124815      0.179633     -0.105371
      6.17457      2.59439      1.22342         0.255793     -0.055495      0.210148
      6.17457     13.46121      1.22342         0.255793      0.055495      0.210148
      9.27754      6.01679      1.99264         0.028097      0.024481      0.108396
      9.27754     10.03881      1.99264         0.028097     -0.024481      0.108396
      3.85172      2.72214      1.99856         0.266658      0.087834     -0.453614
      3.85172     13.33346      1.99856         0.266658     -0.087834     -0.453614
      5.05437      8.02780     10.40416        -0.015263      0.000000     -0.030709
      6.31119      0.00000     10.03115        -0.177028      0.000000      0.111603
     -0.28495      0.00000     10.65686        -0.087396      0.000000     -0.348003
      1.16105      2.65956      3.29351         0.581238      0.312530     -0.080867
      1.16105     13.39604      3.29351         0.581238     -0.312530     -0.080867
      6.05570     13.39642      9.95905        -0.086150     -0.095020     -0.005960
      6.05570      2.65918      9.95905        -0.086150      0.095020     -0.005960
      0.91918     10.59414     10.26399        -0.221644      0.105748     -0.048908
      0.91918      5.46146     10.26399        -0.221644     -0.105748     -0.048908
      7.91627      2.63307      3.06840         0.127523      0.016795      0.146486
      7.91627     13.42253      3.06840         0.127523     -0.016795      0.146486
      5.34661      0.00000      7.29558         0.009291      0.000000      0.121008
      1.46282      8.02780      7.25061         0.055860      0.000000     -0.102097
      0.47143      8.02780      8.52498        -0.044716      0.000000      0.146999
      7.29088     10.48823      4.16543         0.002232      0.126345      0.014486
      7.29088      5.56737      4.16543         0.002232     -0.126345      0.014486
      8.65772     10.22676      4.91019         0.010927      0.063249     -0.095710
      8.65772      5.82884      4.91019         0.010927     -0.063249     -0.095710
      2.22827     13.95180      8.10959         0.078201     -0.016702     -0.073639
      2.22827      2.10380      8.10959         0.078201      0.016702     -0.073639
      0.79688     14.25577      8.70498        -0.180298     -0.029639     -0.005317
      0.79688      1.79983      8.70498        -0.180298      0.029639     -0.005317
      7.18064      9.99761      8.92914        -0.028177      0.028096     -0.041569
      7.18064      6.05799      8.92914        -0.028177     -0.028096     -0.041569
      5.60984      9.90253      8.89393         0.051945     -0.119475      0.003140
      5.60984      6.15307      8.89393         0.051945      0.119475      0.003140
      1.35101      9.95997      4.46467         0.024368      0.036290      0.021026
      1.35101      6.09563      4.46467         0.024368     -0.036290      0.021026
      1.52844     11.38125      5.08604         0.084865      0.112838      0.048452
      1.52844      4.67435      5.08604         0.084865     -0.112838      0.048452
      2.67527      8.02780      3.11467         0.138742      0.000000     -0.216290
      4.12302      8.02780      2.55979         0.107841      0.000000      0.076246
      5.01814      8.02780     11.37970        -0.012678      0.000000     -0.108997
      6.02423      8.02780     10.15019        -0.133188      0.000000      0.072187
      5.20661      0.00000      8.25754         0.096636      0.000000     -0.264219
     -0.52900      0.00000     11.59566         0.045640      0.000000      0.051464
      5.33528      0.00000     10.02232         0.445270      0.000000      0.174093
      0.69039      0.00000     10.59039        -0.243461      0.000000      0.027574
      2.13866      2.80757      3.20018        -0.458750      0.011011     -0.218282
      2.13866     13.24803      3.20018        -0.458750     -0.011011     -0.218282
      0.98250      1.93705      2.64378        -0.141536     -0.262033      0.005624
      0.98250     14.11855      2.64378        -0.141536      0.262033      0.005624
      5.60370     13.14302     10.78533         0.103152     -0.003067     -0.211384
      5.60370      2.91258     10.78533         0.103152      0.003067     -0.211384
      6.28852     14.37490     10.03403        -0.260277     -0.112448      0.043327
      6.28852      1.68070     10.03403        -0.260277      0.112448      0.043327
      0.03494     10.23560     10.49737         0.049808     -0.038408     -0.120981
      0.03494      5.82000     10.49737         0.049808      0.038408     -0.120981
      1.53484      9.82005     10.40457         0.058673      0.024094      0.020743
      1.53484      6.23555     10.40457         0.058673     -0.024094      0.020743
      8.37213      1.76721      2.98928        -0.060619      0.016946     -0.123199
      8.37213     14.28839      2.98928        -0.060619     -0.016946     -0.123199
      7.31359      2.67375      2.24634        -0.075106     -0.063141     -0.070922
      7.31359     13.38185      2.24634        -0.075106      0.063141     -0.070922
      6.25994      0.00000      5.93387         0.073025      0.000000     -0.168208
      4.44603      0.00000      6.88319         0.016118      0.000000      0.096929
 -----------------------------------------------------------------------------------
    total drift:                                0.005842      0.000000      0.012078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.7362003203 eV

  energy  without entropy=     -666.6763229355  energy(sigma->0) =     -666.70626163
 
 d Force = 0.5331775E-01[ 0.518E-02, 0.101E+00]  d Energy = 0.5734357E-01-0.403E-02
 d Force = 0.1375430E+03[ 0.139E+03, 0.136E+03]  d Ewald  = 0.1375530E+03-0.101E-01


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6512643E-01  (-0.2368375E+01)
 number of electron     560.0000089 magnetization 
 augmentation part       34.5713505 magnetization 

  free energy =  -0.658552136002E+03  energy without entropy=  -0.658496210477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3425767E+00  (-0.4366010E+00)
 number of electron     560.0000086 magnetization 
 augmentation part       34.4057206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2207
  0.2207

  free energy =  -0.658894712726E+03  energy without entropy=  -0.658835284737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.1284281E+00  (-0.3625615E+00)
 number of electron     560.0000089 magnetization 
 augmentation part       34.7999472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2439
  0.3336  0.1541

  free energy =  -0.658766284644E+03  energy without entropy=  -0.658765084223E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1339535E+00  (-0.1276232E+00)
 number of electron     560.0000089 magnetization 
 augmentation part       34.4609574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4311
  1.0173  0.1380  0.1380

  free energy =  -0.658632331143E+03  energy without entropy=  -0.658565840021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1460611E-01  (-0.6441363E-01)
 number of electron     560.0000088 magnetization 
 augmentation part       34.6843223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  1.2593  1.1395  0.1338  0.1338

  free energy =  -0.658617725037E+03  energy without entropy=  -0.658574717039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1586882E-01  (-0.4298037E-01)
 number of electron     560.0000088 magnetization 
 augmentation part       34.4921667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  1.8073  1.0075  0.7281  0.1340  0.1340

  free energy =  -0.658601856219E+03  energy without entropy=  -0.658528925934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.6669574E-02  (-0.2993460E-02)
 number of electron     560.0000089 magnetization 
 augmentation part       34.5462049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7435
  1.9739  0.1340  0.1340  0.9126  0.6532  0.6532

  free energy =  -0.658595186644E+03  energy without entropy=  -0.658533695847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1854750E-02  (-0.1175740E-02)
 number of electron     560.0000088 magnetization 
 augmentation part       34.5619175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.0785  0.9776  0.9776  0.6183  0.6183  0.1340  0.1340

  free energy =  -0.658593331894E+03  energy without entropy=  -0.658533873220E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2944820E-03  (-0.4151913E-03)
 number of electron     560.0000088 magnetization 
 augmentation part       34.5619175 magnetization 

  free energy =  -0.658593626376E+03  energy without entropy=  -0.658535643983E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4018       2 -39.2772       3 -38.5202       4 -38.5202       5 -39.1183
       6 -37.7105       7 -37.4459       8 -37.4459       9 -42.0977      10 -42.0977
      11 -44.8889      12 -44.8889      13 -45.1018      14 -44.6134      15 -44.7653
      16 -44.7653      17 -99.8088      18 -99.8088      19-100.2007      20-100.2007
      21 -96.2614      22 -96.2614      23 -96.2389      24 -96.2389      25 -97.4224
      26 -98.4741      27 -96.9863      28 -96.9863      29 -98.5804      30 -96.3302
      31 -96.1070      32 -96.1070      33 -79.7081      34 -79.7081      35 -79.5657
      36 -79.5657      37 -79.5639      38 -79.5639      39 -79.7519      40 -79.7519
      41 -79.9169      42 -79.9169      43 -79.9934      44 -79.9934      45 -78.8762
      46 -78.8762      47 -79.5816      48 -79.5816      49 -79.7764      50 -78.3433
      51 -78.3433      52 -79.9305      53 -79.9305      54 -80.3751      55 -80.3751
      56 -78.7656      57 -78.7656      58 -77.7103      59 -75.9297      60 -75.9297
      61 -76.0933      62 -76.0933      63 -75.8666      64 -75.8666      65 -75.8959
      66 -75.8959      67 -75.9152      68 -75.9152      69 -76.1655      70 -76.1655
      71 -76.1353      72 -76.1353      73 -75.9540      74 -75.9540      75 -80.7742
      76 -79.7715      77 -81.8523      78 -78.3107      79 -78.3107      80 -80.8509
      81 -80.8509      82 -81.1973      83 -81.1973      84 -77.7460      85 -77.7460
      86 -79.4300      87 -42.5103      88 -43.3558      89 -41.2029      90 -41.2029
      91 -42.4842      92 -42.4842      93 -42.2848      94 -42.2848      95 -43.6036
      96 -43.6036      97 -43.8277      98 -43.8277      99 -43.9383     100 -43.9383
     101 -42.1309     102 -42.1309     103 -42.6676     104 -42.6676     105 -41.6882
     106 -41.4852     107 -44.5670     108 -43.9068     109 -43.8130     110 -45.6385
     111 -44.5974     112 -45.4876     113 -41.8380     114 -41.8380     115 -41.6115
     116 -41.6115     117 -44.8471     118 -44.8471     119 -43.8734     120 -43.8734
     121 -44.7240     122 -44.7240     123 -44.2668     124 -44.2668     125 -41.6539
     126 -41.6539     127 -40.3881     128 -40.3881     129 -41.8316     130 -42.6189
 
 
 
 E-fermi :  -2.1441     XC(G=0):  -4.2281     alpha+bet : -3.1975

 Fermi energy:        -2.1440625655

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0036      2.00000
      2     -31.8257      2.00000
      3     -31.2365      2.00000
      4     -31.2365      2.00000
      5     -30.4290      2.00000
      6     -30.1817      2.00000
      7     -30.1810      2.00000
      8     -30.1210      2.00000
      9     -28.6966      2.00000
     10     -28.6888      2.00000
     11     -28.1628      2.00000
     12     -28.1577      2.00000
     13     -26.4163      2.00000
     14     -25.7013      2.00000
     15     -25.6983      2.00000
     16     -25.5053      2.00000
     17     -25.4312      2.00000
     18     -25.3153      2.00000
     19     -25.0560      2.00000
     20     -25.0317      2.00000
     21     -24.7276      2.00000
     22     -24.7244      2.00000
     23     -24.6555      2.00000
     24     -24.6534      2.00000
     25     -24.6318      2.00000
     26     -24.6303      2.00000
     27     -24.5492      2.00000
     28     -24.5417      2.00000
     29     -24.4609      2.00000
     30     -24.3654      2.00000
     31     -24.2544      2.00000
     32     -24.1798      2.00000
     33     -24.1657      2.00000
     34     -24.1649      2.00000
     35     -24.1052      2.00000
     36     -24.1007      2.00000
     37     -23.9784      2.00000
     38     -23.9734      2.00000
     39     -23.9270      2.00000
     40     -23.8844      2.00000
     41     -23.7092      2.00000
     42     -23.4544      2.00000
     43     -23.4513      2.00000
     44     -22.9572      2.00000
     45     -22.9567      2.00000
     46     -22.9195      2.00000
     47     -22.9154      2.00000
     48     -22.4355      2.00000
     49     -22.4031      2.00000
     50     -22.4008      2.00000
     51     -20.6956      2.00000
     52     -20.6931      2.00000
     53     -20.5746      2.00000
     54     -20.5738      2.00000
     55     -20.5550      2.00000
     56     -20.5509      2.00000
     57     -20.4749      2.00000
     58     -20.4713      2.00000
     59     -20.1878      2.00000
     60     -20.1868      2.00000
     61     -20.1835      2.00000
     62     -20.1808      2.00000
     63     -18.6855      2.00000
     64     -17.9782      2.00000
     65     -17.0371      2.00000
     66     -16.6134      2.00000
     67     -16.5424      2.00000
     68     -16.0234      2.00000
     69     -15.9738      2.00000
     70     -15.8901      2.00000
     71     -15.5570      2.00000
     72     -15.3453      2.00000
     73     -15.3007      2.00000
     74     -15.2870      2.00000
     75     -15.2856      2.00000
     76     -15.2115      2.00000
     77     -14.7628      2.00000
     78     -14.7594      2.00000
     79     -14.7236      2.00000
     80     -14.7213      2.00000
     81     -14.7081      2.00000
     82     -14.7004      2.00000
     83     -14.4155      2.00000
     84     -14.3791      2.00000
     85     -14.2125      2.00000
     86     -14.1828      2.00000
     87     -14.0632      2.00000
     88     -14.0049      2.00000
     89     -13.8941      2.00000
     90     -13.8938      2.00000
     91     -13.7695      2.00000
     92     -13.7673      2.00000
     93     -13.7068      2.00000
     94     -13.6846      2.00000
     95     -13.6765      2.00000
     96     -13.6468      2.00000
     97     -13.6459      2.00000
     98     -13.6326      2.00000
     99     -13.5552      2.00000
    100     -13.5419      2.00000
    101     -13.3728      2.00000
    102     -13.3602      2.00000
    103     -13.2607      2.00000
    104     -13.2337      2.00000
    105     -13.0254      2.00000
    106     -12.9770      2.00000
    107     -12.3164      2.00000
    108     -12.2535      2.00000
    109     -12.1951      2.00000
    110     -12.1769      2.00000
    111     -12.1439      2.00000
    112     -12.1014      2.00000
    113     -11.8678      2.00000
    114     -11.7626      2.00000
    115     -11.7546      2.00000
    116     -11.7194      2.00000
    117     -11.5857      2.00000
    118     -11.5700      2.00000
    119     -11.5221      2.00000
    120     -11.3804      2.00000
    121     -11.3755      2.00000
    122     -11.2505      2.00000
    123     -11.1925      2.00000
    124     -11.0402      2.00000
    125     -11.0266      2.00000
    126     -10.9702      2.00000
    127     -10.8728      2.00000
    128     -10.8513      2.00000
    129     -10.8276      2.00000
    130     -10.7688      2.00000
    131     -10.7584      2.00000
    132     -10.7348      2.00000
    133     -10.4899      2.00000
    134     -10.4842      2.00000
    135     -10.4482      2.00000
    136     -10.3926      2.00000
    137     -10.2546      2.00000
    138     -10.2179      2.00000
    139     -10.1569      2.00000
    140     -10.1399      2.00000
    141     -10.0741      2.00000
    142     -10.0145      2.00000
    143      -9.9352      2.00000
    144      -9.7717      2.00000
    145      -9.6845      2.00000
    146      -9.6623      2.00000
    147      -9.6059      2.00000
    148      -9.5760      2.00000
    149      -9.1657      2.00000
    150      -9.1568      2.00000
    151      -8.7429      2.00000
    152      -8.6996      2.00000
    153      -8.6835      2.00000
    154      -8.6318      2.00000
    155      -8.5635      2.00000
    156      -8.5320      2.00000
    157      -8.5006      2.00000
    158      -8.4497      2.00000
    159      -8.4395      2.00000
    160      -8.3280      2.00000
    161      -8.3221      2.00000
    162      -8.2392      2.00000
    163      -8.2315      2.00000
    164      -8.2135      2.00000
    165      -8.1421      2.00000
    166      -8.1072      2.00000
    167      -8.0417      2.00000
    168      -8.0252      2.00000
    169      -8.0099      2.00000
    170      -8.0083      2.00000
    171      -7.9855      2.00000
    172      -7.9520      2.00000
    173      -7.8819      2.00000
    174      -7.8035      2.00000
    175      -7.7855      2.00000
    176      -7.7628      2.00000
    177      -7.7410      2.00000
    178      -7.7374      2.00000
    179      -7.6969      2.00000
    180      -7.6577      2.00000
    181      -7.6576      2.00000
    182      -7.6179      2.00000
    183      -7.5656      2.00000
    184      -7.5091      2.00000
    185      -7.5012      2.00000
    186      -7.4769      2.00000
    187      -7.4208      2.00000
    188      -7.3945      2.00000
    189      -7.3696      2.00000
    190      -7.3263      2.00000
    191      -7.3189      2.00000
    192      -7.2803      2.00000
    193      -7.2727      2.00000
    194      -7.2416      2.00000
    195      -7.2398      2.00000
    196      -7.1946      2.00000
    197      -7.1697      2.00000
    198      -7.1365      2.00000
    199      -7.0497      2.00000
    200      -6.7618      2.00000
    201      -6.6294      2.00000
    202      -6.6256      2.00000
    203      -6.6174      2.00000
    204      -6.5013      2.00000
    205      -6.4817      2.00000
    206      -6.4232      2.00000
    207      -6.4056      2.00000
    208      -6.3162      2.00000
    209      -6.2821      2.00000
    210      -6.2607      2.00000
    211      -6.2060      2.00000
    212      -6.1612      2.00000
    213      -6.1078      2.00000
    214      -6.0429      2.00000
    215      -5.9971      2.00000
    216      -5.9859      2.00000
    217      -5.9774      2.00000
    218      -5.8632      2.00000
    219      -5.8494      2.00000
    220      -5.7939      2.00000
    221      -5.7650      2.00000
    222      -5.7040      2.00000
    223      -5.6729      2.00000
    224      -5.6728      2.00000
    225      -5.5802      2.00000
    226      -5.3761      2.00000
    227      -5.3460      2.00000
    228      -5.2736      2.00000
    229      -5.2150      2.00000
    230      -5.1839      2.00000
    231      -5.0745      2.00000
    232      -5.0445      2.00000
    233      -4.9965      2.00000
    234      -4.9486      2.00000
    235      -4.9018      2.00000
    236      -4.8946      2.00000
    237      -4.8829      2.00000
    238      -4.7987      2.00000
    239      -4.6316      2.00000
    240      -4.5825      2.00000
    241      -4.5442      2.00000
    242      -4.5391      2.00000
    243      -4.5099      2.00000
    244      -4.4947      2.00000
    245      -4.4808      2.00000
    246      -4.4162      2.00000
    247      -4.3997      2.00000
    248      -4.3392      2.00000
    249      -4.3147      2.00000
    250      -4.3059      2.00000
    251      -4.2700      2.00000
    252      -4.2224      2.00000
    253      -4.1725      2.00000
    254      -4.1697      2.00000
    255      -4.1513      2.00000
    256      -4.1404      2.00000
    257      -4.1233      2.00000
    258      -4.0825      2.00000
    259      -4.0650      2.00000
    260      -4.0351      2.00000
    261      -3.9679      2.00000
    262      -3.9302      2.00000
    263      -3.8934      2.00000
    264      -3.8776      2.00000
    265      -3.8028      2.00000
    266      -3.7945      2.00000
    267      -3.7506      2.00000
    268      -3.6408      2.00000
    269      -2.6930      2.00000
    270      -2.6456      2.00000
    271      -2.3784      2.00000
    272      -2.3677      2.00000
    273      -2.3415      2.00000
    274      -2.3361      2.00000
    275      -2.2888      1.99996
    276      -2.2841      1.99993
    277      -2.2324      1.98757
    278      -2.2187      1.96524
    279      -2.2048      1.91408
    280      -2.1748      1.61566
    281      -2.1563      1.27020
    282      -1.2754      0.00000
    283      -0.4742      0.00000
    284      -0.1435      0.00000
    285       0.1059      0.00000
    286       0.3420      0.00000
    287       0.3640      0.00000
    288       0.5547      0.00000
    289       0.8194      0.00000
    290       1.1103      0.00000
    291       1.1282      0.00000
    292       1.1635      0.00000
    293       1.2920      0.00000
    294       1.5214      0.00000
    295       1.6845      0.00000
    296       1.8054      0.00000
    297       2.0001      0.00000
    298       2.0489      0.00000
    299       2.0763      0.00000
    300       2.0785      0.00000
    301       2.1926      0.00000
    302       2.2058      0.00000
    303       2.2495      0.00000
    304       2.3245      0.00000
    305       2.3411      0.00000
    306       2.4218      0.00000
    307       2.4479      0.00000
    308       2.4800      0.00000
    309       2.5615      0.00000
    310       2.5951      0.00000
    311       2.6150      0.00000
    312       2.6756      0.00000
    313       2.7476      0.00000
    314       2.8362      0.00000
    315       2.8426      0.00000
    316       2.9052      0.00000
    317       2.9794      0.00000
    318       3.0399      0.00000
    319       3.0505      0.00000
    320       3.0671      0.00000
    321       3.1145      0.00000
    322       3.1471      0.00000
    323       3.2269      0.00000
    324       3.2331      0.00000
    325       3.2789      0.00000
    326       3.3533      0.00000
    327       3.3609      0.00000
    328       3.3828      0.00000
    329       3.4379      0.00000
    330       3.4414      0.00000
    331       3.5127      0.00000
    332       3.5825      0.00000
    333       3.6176      0.00000
    334       3.6245      0.00000
    335       3.6528      0.00000
    336       3.6975      0.00000
    337       3.7215      0.00000
    338       3.7740      0.00000
    339       3.7792      0.00000
    340       3.8190      0.00000
    341       3.8771      0.00000
    342       3.8780      0.00000
    343       3.9128      0.00000
    344       3.9496      0.00000
    345       3.9677      0.00000
    346       3.9938      0.00000
    347       4.0375      0.00000
    348       4.0760      0.00000
    349       4.0952      0.00000
    350       4.1192      0.00000
    351       4.2308      0.00000
    352       4.2731      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0036      2.00000
      2     -31.8257      2.00000
      3     -31.2365      2.00000
      4     -31.2365      2.00000
      5     -30.4290      2.00000
      6     -30.1817      2.00000
      7     -30.1810      2.00000
      8     -30.1210      2.00000
      9     -28.6965      2.00000
     10     -28.6887      2.00000
     11     -28.1629      2.00000
     12     -28.1578      2.00000
     13     -26.4163      2.00000
     14     -25.7013      2.00000
     15     -25.6983      2.00000
     16     -25.5052      2.00000
     17     -25.4312      2.00000
     18     -25.3153      2.00000
     19     -25.0560      2.00000
     20     -25.0317      2.00000
     21     -24.7263      2.00000
     22     -24.7232      2.00000
     23     -24.6565      2.00000
     24     -24.6544      2.00000
     25     -24.6307      2.00000
     26     -24.6292      2.00000
     27     -24.5527      2.00000
     28     -24.5437      2.00000
     29     -24.4581      2.00000
     30     -24.3631      2.00000
     31     -24.2538      2.00000
     32     -24.1809      2.00000
     33     -24.1668      2.00000
     34     -24.1654      2.00000
     35     -24.1043      2.00000
     36     -24.1010      2.00000
     37     -23.9787      2.00000
     38     -23.9737      2.00000
     39     -23.9266      2.00000
     40     -23.8844      2.00000
     41     -23.7094      2.00000
     42     -23.4545      2.00000
     43     -23.4513      2.00000
     44     -22.9571      2.00000
     45     -22.9566      2.00000
     46     -22.9211      2.00000
     47     -22.9169      2.00000
     48     -22.4355      2.00000
     49     -22.4012      2.00000
     50     -22.3989      2.00000
     51     -20.6956      2.00000
     52     -20.6931      2.00000
     53     -20.5748      2.00000
     54     -20.5740      2.00000
     55     -20.5544      2.00000
     56     -20.5503      2.00000
     57     -20.4754      2.00000
     58     -20.4718      2.00000
     59     -20.1883      2.00000
     60     -20.1874      2.00000
     61     -20.1836      2.00000
     62     -20.1809      2.00000
     63     -18.6855      2.00000
     64     -17.9782      2.00000
     65     -17.0371      2.00000
     66     -16.6135      2.00000
     67     -16.5424      2.00000
     68     -16.0231      2.00000
     69     -15.9737      2.00000
     70     -15.8900      2.00000
     71     -15.5570      2.00000
     72     -15.3451      2.00000
     73     -15.3008      2.00000
     74     -15.2868      2.00000
     75     -15.2862      2.00000
     76     -15.2120      2.00000
     77     -14.7619      2.00000
     78     -14.7590      2.00000
     79     -14.7229      2.00000
     80     -14.7210      2.00000
     81     -14.7078      2.00000
     82     -14.7001      2.00000
     83     -14.3999      2.00000
     84     -14.3866      2.00000
     85     -14.2232      2.00000
     86     -14.1421      2.00000
     87     -14.1044      2.00000
     88     -14.0049      2.00000
     89     -13.8947      2.00000
     90     -13.8939      2.00000
     91     -13.7695      2.00000
     92     -13.7678      2.00000
     93     -13.7060      2.00000
     94     -13.6868      2.00000
     95     -13.6764      2.00000
     96     -13.6486      2.00000
     97     -13.6461      2.00000
     98     -13.6272      2.00000
     99     -13.5567      2.00000
    100     -13.5436      2.00000
    101     -13.3820      2.00000
    102     -13.3681      2.00000
    103     -13.2599      2.00000
    104     -13.2328      2.00000
    105     -13.0142      2.00000
    106     -12.9537      2.00000
    107     -12.2923      2.00000
    108     -12.2815      2.00000
    109     -12.2389      2.00000
    110     -12.1827      2.00000
    111     -12.1216      2.00000
    112     -12.1091      2.00000
    113     -11.8660      2.00000
    114     -11.7593      2.00000
    115     -11.7477      2.00000
    116     -11.7180      2.00000
    117     -11.5938      2.00000
    118     -11.5809      2.00000
    119     -11.5231      2.00000
    120     -11.3630      2.00000
    121     -11.3625      2.00000
    122     -11.2411      2.00000
    123     -11.1914      2.00000
    124     -11.0416      2.00000
    125     -10.8996      2.00000
    126     -10.8824      2.00000
    127     -10.8680      2.00000
    128     -10.8643      2.00000
    129     -10.8080      2.00000
    130     -10.7592      2.00000
    131     -10.7577      2.00000
    132     -10.7213      2.00000
    133     -10.6748      2.00000
    134     -10.5780      2.00000
    135     -10.4885      2.00000
    136     -10.4832      2.00000
    137     -10.2675      2.00000
    138     -10.2214      2.00000
    139     -10.1661      2.00000
    140     -10.1464      2.00000
    141     -10.0681      2.00000
    142     -10.0175      2.00000
    143      -9.9455      2.00000
    144      -9.7313      2.00000
    145      -9.6159      2.00000
    146      -9.5990      2.00000
    147      -9.5892      2.00000
    148      -9.5817      2.00000
    149      -9.1048      2.00000
    150      -9.0908      2.00000
    151      -8.7920      2.00000
    152      -8.7540      2.00000
    153      -8.6930      2.00000
    154      -8.6220      2.00000
    155      -8.6022      2.00000
    156      -8.5424      2.00000
    157      -8.5219      2.00000
    158      -8.4774      2.00000
    159      -8.4664      2.00000
    160      -8.3337      2.00000
    161      -8.2990      2.00000
    162      -8.2493      2.00000
    163      -8.2476      2.00000
    164      -8.1809      2.00000
    165      -8.0960      2.00000
    166      -8.0666      2.00000
    167      -8.0169      2.00000
    168      -8.0162      2.00000
    169      -7.9964      2.00000
    170      -7.9851      2.00000
    171      -7.9514      2.00000
    172      -7.9480      2.00000
    173      -7.8798      2.00000
    174      -7.8358      2.00000
    175      -7.8161      2.00000
    176      -7.7631      2.00000
    177      -7.7476      2.00000
    178      -7.7233      2.00000
    179      -7.7099      2.00000
    180      -7.6742      2.00000
    181      -7.6427      2.00000
    182      -7.6078      2.00000
    183      -7.5636      2.00000
    184      -7.5105      2.00000
    185      -7.4972      2.00000
    186      -7.4631      2.00000
    187      -7.4221      2.00000
    188      -7.3981      2.00000
    189      -7.3489      2.00000
    190      -7.3300      2.00000
    191      -7.3277      2.00000
    192      -7.2925      2.00000
    193      -7.2755      2.00000
    194      -7.2524      2.00000
    195      -7.2380      2.00000
    196      -7.1881      2.00000
    197      -7.1766      2.00000
    198      -7.1392      2.00000
    199      -7.0555      2.00000
    200      -6.7528      2.00000
    201      -6.6418      2.00000
    202      -6.6336      2.00000
    203      -6.6020      2.00000
    204      -6.5178      2.00000
    205      -6.5084      2.00000
    206      -6.4368      2.00000
    207      -6.4025      2.00000
    208      -6.2979      2.00000
    209      -6.2702      2.00000
    210      -6.2532      2.00000
    211      -6.2242      2.00000
    212      -6.1724      2.00000
    213      -6.0880      2.00000
    214      -6.0556      2.00000
    215      -5.9977      2.00000
    216      -5.9755      2.00000
    217      -5.9693      2.00000
    218      -5.8697      2.00000
    219      -5.8543      2.00000
    220      -5.7846      2.00000
    221      -5.7633      2.00000
    222      -5.7118      2.00000
    223      -5.6686      2.00000
    224      -5.6657      2.00000
    225      -5.5948      2.00000
    226      -5.3860      2.00000
    227      -5.3429      2.00000
    228      -5.2719      2.00000
    229      -5.2249      2.00000
    230      -5.1803      2.00000
    231      -5.0831      2.00000
    232      -5.0399      2.00000
    233      -4.9910      2.00000
    234      -4.9582      2.00000
    235      -4.9049      2.00000
    236      -4.8914      2.00000
    237      -4.8871      2.00000
    238      -4.8025      2.00000
    239      -4.6490      2.00000
    240      -4.5720      2.00000
    241      -4.5551      2.00000
    242      -4.5397      2.00000
    243      -4.5134      2.00000
    244      -4.4998      2.00000
    245      -4.4835      2.00000
    246      -4.4395      2.00000
    247      -4.3988      2.00000
    248      -4.3411      2.00000
    249      -4.2994      2.00000
    250      -4.2939      2.00000
    251      -4.2519      2.00000
    252      -4.2366      2.00000
    253      -4.1870      2.00000
    254      -4.1747      2.00000
    255      -4.1415      2.00000
    256      -4.1258      2.00000
    257      -4.1195      2.00000
    258      -4.0930      2.00000
    259      -4.0580      2.00000
    260      -4.0347      2.00000
    261      -4.0054      2.00000
    262      -3.9364      2.00000
    263      -3.8984      2.00000
    264      -3.8720      2.00000
    265      -3.8016      2.00000
    266      -3.7977      2.00000
    267      -3.7457      2.00000
    268      -3.6394      2.00000
    269      -2.6929      2.00000
    270      -2.6453      2.00000
    271      -2.3532      2.00000
    272      -2.3463      2.00000
    273      -2.3446      2.00000
    274      -2.3373      2.00000
    275      -2.2990      1.99999
    276      -2.2971      1.99998
    277      -2.2299      1.98480
    278      -2.2173      1.96169
    279      -2.1812      1.70593
    280      -2.1614      1.37614
    281      -2.1006      0.21884
    282      -0.9711      0.00000
    283      -0.7072      0.00000
    284      -0.3153      0.00000
    285      -0.2396      0.00000
    286       0.1214      0.00000
    287       0.6889      0.00000
    288       0.8510      0.00000
    289       0.9521      0.00000
    290       0.9910      0.00000
    291       1.1456      0.00000
    292       1.1805      0.00000
    293       1.5723      0.00000
    294       1.6257      0.00000
    295       1.6284      0.00000
    296       1.7180      0.00000
    297       1.7588      0.00000
    298       1.8388      0.00000
    299       1.9521      0.00000
    300       2.0734      0.00000
    301       2.1506      0.00000
    302       2.2361      0.00000
    303       2.2694      0.00000
    304       2.3682      0.00000
    305       2.4034      0.00000
    306       2.4987      0.00000
    307       2.5633      0.00000
    308       2.5677      0.00000
    309       2.5927      0.00000
    310       2.7372      0.00000
    311       2.7528      0.00000
    312       2.8293      0.00000
    313       2.8441      0.00000
    314       2.8540      0.00000
    315       2.9034      0.00000
    316       2.9340      0.00000
    317       2.9852      0.00000
    318       3.0021      0.00000
    319       3.0218      0.00000
    320       3.1000      0.00000
    321       3.1298      0.00000
    322       3.1856      0.00000
    323       3.2170      0.00000
    324       3.2614      0.00000
    325       3.2688      0.00000
    326       3.2942      0.00000
    327       3.3021      0.00000
    328       3.3820      0.00000
    329       3.4280      0.00000
    330       3.4321      0.00000
    331       3.4678      0.00000
    332       3.5075      0.00000
    333       3.5431      0.00000
    334       3.5622      0.00000
    335       3.5928      0.00000
    336       3.6232      0.00000
    337       3.6514      0.00000
    338       3.7431      0.00000
    339       3.7654      0.00000
    340       3.7826      0.00000
    341       3.8128      0.00000
    342       3.9072      0.00000
    343       3.9246      0.00000
    344       3.9300      0.00000
    345       3.9712      0.00000
    346       4.0167      0.00000
    347       4.0444      0.00000
    348       4.0590      0.00000
    349       4.0974      0.00000
    350       4.1041      0.00000
    351       4.1278      0.00000
    352       4.1629      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.307  -0.000  -0.001   0.003  -0.000  -0.001   0.002
 -0.307  -1.857  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.000  -0.000 -17.276   0.000  -0.000 -17.011   0.000  -0.000
 -0.001  -0.002   0.000 -17.293  -0.003   0.000 -17.028  -0.003
  0.003   0.004  -0.000  -0.003 -17.298  -0.000  -0.003 -17.033
 -0.000  -0.000 -17.011   0.000  -0.000 -16.743   0.000  -0.000
 -0.001  -0.002   0.000 -17.028  -0.003   0.000 -16.759  -0.003
  0.002   0.004  -0.000  -0.003 -17.033  -0.000  -0.003 -16.764
 -0.000  -0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.002  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.003  -0.001   0.000  -0.002  -0.002   0.000  -0.002  -0.002
 -0.002  -0.000  -0.000   0.004  -0.001  -0.000   0.004  -0.001
 -0.009  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.038   0.067   0.000   0.038  -0.068   0.000   0.000   0.002   0.002   0.006
 -0.006   0.205   0.000   0.109  -0.202   0.000  -0.085   0.160   0.000   0.000  -0.011  -0.012  -0.023
  0.000   0.000   4.314   0.000   0.000  -2.162   0.000   0.000  -0.083   0.085   0.000   0.000   0.000
 -0.038   0.109   0.000   2.759  -0.404   0.000  -0.822   0.363   0.000   0.000  -0.011  -0.023  -0.049
  0.067  -0.202   0.000  -0.404   2.455   0.000   0.363  -0.573   0.000   0.000   0.028  -0.010   0.009
  0.000   0.000  -2.162   0.000   0.000   2.027   0.000   0.000   0.069  -0.072   0.000   0.000   0.000
  0.038  -0.085   0.000  -0.822   0.363   0.000   0.894  -0.323   0.000   0.000   0.014   0.015   0.043
 -0.068   0.160   0.000   0.363  -0.573   0.000  -0.323   0.698   0.000   0.000  -0.021   0.011  -0.015
  0.000   0.000  -0.083   0.000   0.000   0.069   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.085   0.000   0.000  -0.072   0.000   0.000  -0.004   0.010   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.011   0.028   0.000   0.014  -0.021   0.000   0.000   0.002  -0.000   0.002
  0.002  -0.012   0.000  -0.023  -0.010   0.000   0.015   0.011   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.023   0.000  -0.049   0.009   0.000   0.043  -0.015   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196235
  Edisp (eV):   -8.24647

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89709.91661 88121.85662************     0.00000     0.00000    43.91080
  Hartree 98757.16021 97944.62789-86673.61674    -0.00000    -0.00000   113.91475
  E(xc)   -2499.98211 -2504.00322 -2503.92188     0.00000     0.00000     0.45207
  Local  ************************179033.81064    -0.00000     0.00000  -163.79878
  n-local  -660.72494  -677.63654  -677.25214    -0.00000    -0.00000    -6.40996
  augment   147.84780   160.80966   161.82292     0.00000     0.00000    -0.72683
  Kinetic 10081.36498 10307.88346 10276.98508     0.00002    -0.00001    12.18031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.52592    -9.33864    -7.41244    -0.00000     0.00000     0.23569
  -------------------------------------------------------------------------------------
  Total      -4.73516     0.51947    -9.45906     0.00000     0.00000    -0.24195
  in kB      -2.05905     0.22589    -4.11320     0.00000     0.00000    -0.10521
  external pressure =       -1.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+03 0.382E-11 0.873E+03   -.157E+03 -.117E-12 -.874E+03   -.175E+01 0.000E+00 0.965E+00   -.267E+00 0.907E-12 0.170E+00
   -.143E+03 0.198E-11 -.442E+02   0.143E+03 0.102E-13 0.406E+02   0.437E+00 0.000E+00 0.350E+01   -.199E-01 -.561E-12 -.188E-02
   0.700E+02 -.567E+02 0.159E+03   -.700E+02 0.563E+02 -.162E+03   0.358E-01 0.339E+00 0.279E+01   -.350E-01 0.964E-01 -.163E+00
   0.700E+02 0.567E+02 0.159E+03   -.700E+02 -.563E+02 -.162E+03   0.358E-01 -.339E+00 0.279E+01   -.350E-01 -.964E-01 -.163E+00
   -.111E+03 0.161E-11 0.259E+02   0.112E+03 0.585E-12 -.277E+02   -.627E+00 0.000E+00 0.182E+01   0.239E-01 0.398E-12 -.776E-01
   0.151E+03 -.538E-12 0.103E+04   -.148E+03 0.826E-13 -.103E+04   -.270E+01 0.000E+00 0.922E+00   0.352E+00 -.522E-12 -.115E+00
   -.686E+02 -.903E+02 0.849E+03   0.692E+02 0.908E+02 -.852E+03   -.786E+00 -.159E+00 0.232E+01   0.401E+00 -.238E+00 0.359E-01
   -.686E+02 0.903E+02 0.849E+03   0.692E+02 -.908E+02 -.852E+03   -.786E+00 0.159E+00 0.232E+01   0.401E+00 0.238E+00 0.359E-01
   -.261E+01 -.618E+01 0.889E+02   0.191E+01 0.601E+01 -.908E+02   0.728E+00 0.147E+00 0.204E+01   -.194E-02 0.379E-01 0.451E-01
   -.261E+01 0.618E+01 0.889E+02   0.191E+01 -.601E+01 -.908E+02   0.728E+00 -.147E+00 0.204E+01   -.194E-02 -.379E-01 0.451E-01
   0.961E+01 0.785E+01 -.213E+03   -.102E+02 -.709E+01 0.212E+03   0.705E+00 -.665E+00 0.891E+00   0.408E-02 0.368E-02 -.324E-02
   0.961E+01 -.785E+01 -.213E+03   -.102E+02 0.709E+01 0.212E+03   0.705E+00 0.665E+00 0.891E+00   0.408E-02 -.368E-02 -.324E-02
   0.440E+01 0.614E-12 -.216E+03   -.419E+01 0.474E-12 0.216E+03   0.413E-01 0.000E+00 0.629E+00   -.820E-03 0.132E-12 -.870E-02
   0.234E+02 0.345E-13 -.279E+03   -.237E+02 0.965E-13 0.277E+03   0.552E+00 0.000E+00 0.186E+01   -.289E-02 0.846E-13 0.604E-03
   -.574E+00 -.218E+02 -.171E+03   0.160E+01 0.211E+02 0.171E+03   -.935E+00 0.811E+00 -.213E+00   -.394E-02 0.550E-02 -.927E-02
   -.574E+00 0.218E+02 -.171E+03   0.160E+01 -.211E+02 0.171E+03   -.935E+00 -.811E+00 -.213E+00   -.394E-02 -.550E-02 -.927E-02
   0.478E+01 0.321E+02 -.335E+03   -.198E+01 -.325E+02 0.328E+03   -.286E+01 0.429E+00 0.733E+01   -.992E-02 0.205E-01 -.246E-01
   0.478E+01 -.321E+02 -.335E+03   -.198E+01 0.325E+02 0.328E+03   -.286E+01 -.429E+00 0.733E+01   -.992E-02 -.205E-01 -.246E-01
   0.292E+02 -.540E+01 -.371E+03   -.273E+02 0.753E+01 0.370E+03   -.182E+01 -.228E+01 0.103E+01   0.403E-02 0.184E-01 -.141E-01
   0.292E+02 0.540E+01 -.371E+03   -.273E+02 -.753E+01 0.370E+03   -.182E+01 0.228E+01 0.103E+01   0.403E-02 -.184E-01 -.141E-01
   0.969E+01 0.720E+01 0.720E+03   -.997E+01 -.580E+01 -.725E+03   0.357E+00 -.157E+01 0.418E+01   -.178E-01 -.937E-01 0.201E+00
   0.969E+01 -.720E+01 0.720E+03   -.997E+01 0.580E+01 -.725E+03   0.357E+00 0.157E+01 0.418E+01   -.178E-01 0.937E-01 0.201E+00
   -.587E+01 0.386E+02 0.669E+03   0.609E+01 -.375E+02 -.672E+03   -.464E+00 -.102E+01 0.366E+01   -.315E-01 -.118E+00 -.293E+00
   -.587E+01 -.386E+02 0.669E+03   0.609E+01 0.375E+02 -.672E+03   -.464E+00 0.102E+01 0.366E+01   -.315E-01 0.118E+00 -.293E+00
   0.104E+03 0.852E-12 0.785E+01   -.104E+03 -.276E-12 -.814E+01   -.120E+00 0.000E+00 0.196E+00   0.277E-01 -.285E-12 0.350E-01
   -.310E+02 0.136E-11 -.759E+03   0.313E+02 0.429E-11 0.759E+03   -.444E+00 0.000E+00 -.223E+00   0.129E-01 0.717E-12 -.491E-02
   -.276E+02 -.912E+02 -.184E+03   0.278E+02 0.911E+02 0.182E+03   -.145E+00 0.174E+00 0.141E+01   0.271E-01 0.281E-01 -.534E-01
   -.276E+02 0.912E+02 -.184E+03   0.278E+02 -.911E+02 0.182E+03   -.145E+00 -.174E+00 0.141E+01   0.271E-01 -.281E-01 -.534E-01
   0.533E+02 0.770E-13 0.201E+03   -.521E+02 0.559E-12 -.205E+03   -.110E+01 0.000E+00 0.409E+01   -.452E-01 -.300E-13 -.834E-01
   0.267E+02 -.192E-11 0.667E+03   -.272E+02 0.134E-12 -.668E+03   0.359E+00 0.000E+00 0.103E+01   0.179E-01 -.597E-12 -.525E-01
   0.780E+00 -.584E+02 0.319E+03   -.121E+01 0.584E+02 -.320E+03   0.482E+00 0.594E-01 0.934E+00   -.768E-01 -.990E-01 -.140E-01
   0.780E+00 0.584E+02 0.319E+03   -.121E+01 -.584E+02 -.320E+03   0.482E+00 -.594E-01 0.934E+00   -.768E-01 0.990E-01 -.140E-01
   0.800E+00 -.184E+03 -.856E+03   -.107E+01 0.208E+03 0.893E+03   0.147E+00 -.238E+02 -.364E+02   -.111E-01 0.881E-02 -.122E-01
   0.800E+00 0.184E+03 -.856E+03   -.107E+01 -.208E+03 0.893E+03   0.147E+00 0.238E+02 -.364E+02   -.111E-01 -.881E-02 -.122E-01
   -.504E+02 0.269E+03 -.596E+03   0.525E+02 -.304E+03 0.615E+03   -.211E+01 0.345E+02 -.187E+02   0.154E-02 0.169E-01 -.162E-01
   -.504E+02 -.269E+03 -.596E+03   0.525E+02 0.304E+03 0.615E+03   -.211E+01 -.345E+02 -.187E+02   0.154E-02 -.169E-01 -.162E-01
   0.244E+03 0.762E+01 -.252E+03   -.283E+03 -.265E+01 0.238E+03   0.391E+02 -.524E+01 0.135E+02   -.175E-01 0.161E-01 -.415E-01
   0.244E+03 -.762E+01 -.252E+03   -.283E+03 0.265E+01 0.238E+03   0.391E+02 0.524E+01 0.135E+02   -.175E-01 -.161E-01 -.415E-01
   -.541E+02 -.173E+03 -.627E+03   0.643E+02 0.196E+03 0.646E+03   -.101E+02 -.231E+02 -.186E+02   -.394E-02 0.132E-01 -.238E-01
   -.541E+02 0.173E+03 -.627E+03   0.643E+02 -.196E+03 0.646E+03   -.101E+02 0.231E+02 -.186E+02   -.394E-02 -.132E-01 -.238E-01
   -.670E+02 0.203E+03 -.520E+03   0.806E+02 -.239E+03 0.525E+03   -.136E+02 0.360E+02 -.537E+01   -.778E-02 0.442E-02 -.149E-01
   -.670E+02 -.203E+03 -.520E+03   0.806E+02 0.239E+03 0.525E+03   -.136E+02 -.360E+02 -.537E+01   -.778E-02 -.442E-02 -.149E-01
   0.263E+03 0.123E+02 -.248E+03   -.303E+03 -.175E+02 0.229E+03   0.407E+02 0.533E+01 0.191E+02   0.116E-01 0.202E-01 -.921E-02
   0.263E+03 -.123E+02 -.248E+03   -.303E+03 0.175E+02 0.229E+03   0.407E+02 -.533E+01 0.191E+02   0.116E-01 -.202E-01 -.921E-02
   -.137E+03 -.190E+02 0.796E+02   0.164E+03 0.234E+02 -.127E+03   -.264E+02 -.440E+01 0.471E+02   0.364E-03 0.360E-01 -.354E-01
   -.137E+03 0.190E+02 0.796E+02   0.164E+03 -.234E+02 -.127E+03   -.264E+02 0.440E+01 0.471E+02   0.364E-03 -.360E-01 -.354E-01
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 -----------------------------------------------------------------------------------------------
   0.419E+02 0.111E-09 -.243E+03   -.108E-11 0.176E-12 0.924E-13   -.421E+02 0.000E+00 0.244E+03   0.218E+00 0.116E-11 -.126E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.20252      8.02780      1.13307        -0.033936      0.000000      0.147271
      4.90325      8.02780      5.53096        -0.107831      0.000000      0.089508
      5.38363     12.99438      4.16701         0.005417      0.016622     -0.039079
      5.38363      3.06122      4.16701         0.005417     -0.016622     -0.039079
      0.62025      0.00000      5.17090         0.197672      0.000000      0.006377
      2.88787      0.00000      0.45225        -0.011115      0.000000      0.001340
      2.68031      5.40379      1.46822         0.118258      0.071822     -0.039247
      2.68031     10.65181      1.46822         0.118258     -0.071822     -0.039247
      9.27831     11.86175      2.97456         0.043220      0.046158      0.301284
      9.27831      4.19385      2.97456         0.043220     -0.046158      0.301284
      1.09419     11.81846      8.63165         0.038821      0.073008      0.013582
      1.09419      4.23714      8.63165         0.038821     -0.073008      0.013582
      7.92872      0.00000      9.00999         0.190309      0.000000     -0.136115
      3.17526      8.02780      9.25537         0.194443      0.000000     -0.139434
      5.67239     12.31153      8.21737         0.104268      0.155494      0.076393
      5.67239      3.74407      8.21737         0.104268     -0.155494      0.076393
      8.40275     13.31550      7.23654        -0.082932      0.123284     -0.027313
      8.40275      2.74010      7.23654        -0.082932     -0.123284     -0.027313
      3.60130     10.80488      7.64378         0.036141     -0.183967      0.176829
      3.60130      5.25072      7.64378         0.036141      0.183967      0.176829
      9.14826      5.37790      0.58601         0.030559     -0.256333     -0.281740
      9.14826     10.67770      0.58601         0.030559      0.256333     -0.281740
      4.78820      2.89549      0.78350        -0.274899     -0.024942      0.342560
      4.78820     13.16011      0.78350        -0.274899      0.024942      0.342560
      1.70498      8.02780      5.29774        -0.072412      0.000000     -0.033292
      8.14832      8.02780      9.48408        -0.062720      0.000000      0.141619
      3.03060     14.11790      6.41468         0.043093      0.043149      0.132441
      3.03060      1.93770      6.41468         0.043093     -0.043149      0.132441
      6.68666      0.00000      4.68696         0.114817      0.000000     -0.042097
      0.19705      0.00000      2.20284        -0.148721      0.000000     -0.078064
      5.56912      6.11013      3.40365        -0.029695     -0.017716     -0.010987
      5.56912      9.94547      3.40365        -0.029695      0.017716     -0.010987
      3.78851     11.70724      8.84313        -0.107372      0.071489      0.124981
      3.78851      4.34836      8.84313        -0.107372     -0.071489      0.124981
      8.83611     12.09764      8.02287         0.013538      0.023948     -0.008058
      8.83611      3.95796      8.02287         0.013538     -0.023948     -0.008058
      6.91910     13.27435      7.07400         0.090310     -0.238448     -0.028919
      6.91910      2.78125      7.07400         0.090310      0.238448     -0.028919
      8.68196     14.50754      8.16250         0.083409      0.182357      0.159816
      8.68196      1.54806      8.16250         0.083409     -0.182357      0.159816
      3.98512      9.40951      8.05763        -0.072021     -0.018508     -0.020789
      3.98512      6.64609      8.05763        -0.072021      0.018508     -0.020789
      2.16235     10.82717      7.27914         0.068516      0.130546     -0.192416
      2.16235      5.22843      7.27914         0.068516     -0.130546     -0.192416
      9.12544     13.47645      6.00532        -0.012479      0.030018      0.083283
      9.12544      2.57915      6.00532        -0.012479     -0.030018      0.083283
      4.55992     11.24611      6.62027        -0.078971      0.012707     -0.022907
      4.55992      4.80949      6.62027        -0.078971     -0.012707     -0.022907
      1.41806      8.02780      8.26861         0.107709      0.000000     -0.108072
      8.09787     10.94650      4.57300        -0.016375     -0.031499     -0.045565
      8.09787      5.10910      4.57300        -0.016375      0.031499     -0.045565
      1.61296     13.74807      8.92114         0.009748     -0.006314      0.024320
      1.61296      2.30753      8.92114         0.009748      0.006314      0.024320
      6.35972     10.54201      8.95589         0.019607      0.092958      0.049058
      6.35972      5.51359      8.95589         0.019607     -0.092958      0.049058
      1.27702     10.92982      4.26019         0.033315     -0.063569     -0.089823
      1.27702      5.12578      4.26019         0.033315      0.063569     -0.089823
      3.18291      8.02780      2.27769        -0.217526      0.000000      0.082364
      4.70335      4.28325      0.28787         0.019605      0.139689      0.009562
      4.70335     11.77235      0.28787         0.019605     -0.139689      0.009562
      9.20051      3.89026      0.92598         0.109296      0.435525      0.046896
      9.20051     12.16534      0.92598         0.109296     -0.435525      0.046896
      0.70169      5.74853     -0.24264        -0.056349     -0.005054      0.102193
      0.70169     10.30707     -0.24264        -0.056349      0.005054      0.102193
      7.87682      5.76723     -0.02686         0.106643     -0.079385      0.108801
      7.87682     10.28837     -0.02686         0.106643      0.079385      0.108801
      4.39762      1.95840     -0.28512        -0.135218     -0.146484     -0.061060
      4.39762     14.09720     -0.28512        -0.135218      0.146484     -0.061060
      6.17244      2.58662      1.22709         0.081509     -0.039182      0.186741
      6.17244     13.46898      1.22709         0.081509      0.039182      0.186741
      9.27864      6.01849      1.99408         0.038825     -0.095531      0.009231
      9.27864     10.03711      1.99408         0.038825      0.095531      0.009231
      3.85004      2.72295      1.99409         0.040027      0.038255     -0.177764
      3.85004     13.33265      1.99409         0.040027     -0.038255     -0.177764
      5.05411      8.02780     10.40892        -0.037292      0.000000     -0.047592
      6.30782      0.00000     10.03531        -0.009823      0.000000      0.085966
     -0.29353      0.00000     10.65685         0.099309      0.000000     -0.153108
      1.17201      2.65296      3.30132         0.331260      0.153672     -0.242751
      1.17201     13.40264      3.30132         0.331260     -0.153672     -0.242751
      6.05601     13.39487      9.95811        -0.056490     -0.067882     -0.098886
      6.05601      2.66073      9.95811        -0.056490      0.067882     -0.098886
      0.91683     10.59425     10.25849        -0.254010      0.081096     -0.034558
      0.91683      5.46135     10.25849        -0.254010     -0.081096     -0.034558
      7.92203      2.62803      3.06751         0.043283      0.145972      0.123937
      7.92203     13.42757      3.06751         0.043283     -0.145972      0.123937
      5.35030      0.00000      7.30454         0.062084      0.000000     -0.020383
      1.46246      8.02780      7.25354         0.037108      0.000000      0.023082
      0.47180      8.02780      8.53039        -0.147308      0.000000      0.177528
      7.29368     10.48927      4.15999        -0.016580      0.107592     -0.006824
      7.29368      5.56633      4.15999        -0.016580     -0.107592     -0.006824
      8.66104     10.22194      4.89757         0.033399      0.031386     -0.086696
      8.66104      5.83366      4.89757         0.033399     -0.031386     -0.086696
      2.22817     13.95733      8.10744         0.061458     -0.027287     -0.046463
      2.22817      2.09827      8.10744         0.061458      0.027287     -0.046463
      0.79443     14.25848      8.70327        -0.142816     -0.056119      0.009076
      0.79443      1.79712      8.70327        -0.142816      0.056119      0.009076
      7.18236     10.00204      8.93482        -0.031108      0.044845     -0.042504
      7.18236      6.05356      8.93482        -0.031108     -0.044845     -0.042504
      5.61235      9.90231      8.89360         0.113213     -0.059749      0.011695
      5.61235      6.15329      8.89360         0.113213      0.059749      0.011695
      1.35008      9.96194      4.46123         0.019812      0.090279      0.003808
      1.35008      6.09366      4.46123         0.019812     -0.090279      0.003808
      1.52925     11.38498      5.08382         0.054036      0.057109     -0.055564
      1.52925      4.67062      5.08382         0.054036     -0.057109     -0.055564
      2.67204      8.02780      3.11481         0.055407      0.000000     -0.096112
      4.12028      8.02780      2.56263        -0.006688      0.000000      0.039651
      5.01330      8.02780     11.38370        -0.022687      0.000000     -0.079659
      6.02467      8.02780     10.16027        -0.097888      0.000000      0.055928
      5.20850      0.00000      8.26281         0.053908      0.000000     -0.104934
     -0.53276      0.00000     11.60088         0.066432      0.000000     -0.133972
      5.33538      0.00000     10.02918         0.274447      0.000000      0.177077
      0.68632      0.00000     10.59132        -0.440452      0.000000      0.022437
      2.13982      2.81203      3.17568        -0.251512      0.028204     -0.197832
      2.13982     13.24357      3.17568        -0.251512     -0.028204     -0.197832
      0.98200      1.92883      2.64925        -0.114489     -0.140280      0.134834
      0.98200     14.12677      2.64925        -0.114489      0.140280      0.134834
      5.61147     13.14833     10.78842         0.060074     -0.037146     -0.145805
      5.61147      2.90727     10.78842         0.060074      0.037146     -0.145805
      6.28324     14.37498     10.02338        -0.243711     -0.103094      0.062834
      6.28324      1.68062     10.02338        -0.243711      0.103094      0.062834
      0.03376     10.22871     10.48879         0.069507     -0.013410     -0.134931
      0.03376      5.82689     10.48879         0.069507      0.013410     -0.134931
      1.53449      9.82211     10.40093         0.084844      0.013722      0.017947
      1.53449      6.23349     10.40093         0.084844     -0.013722      0.017947
      8.37317      1.76303      2.99045         0.002616     -0.102905     -0.137072
      8.37317     14.29257      2.99045         0.002616      0.102905     -0.137072
      7.31759      2.66916      2.24509        -0.057830     -0.068435     -0.038733
      7.31759     13.38644      2.24509        -0.057830      0.068435     -0.038733
      6.26771      0.00000      5.93818         0.009455      0.000000      0.019409
      4.45234      0.00000      6.88694         0.007761      0.000000      0.107648
 -----------------------------------------------------------------------------------
    total drift:                               -0.016015      0.000000      0.053937


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.8401000364 eV

  energy  without entropy=     -666.7821176436  energy(sigma->0) =     -666.81110884
 
 d Force = 0.1040510E+00[ 0.743E-01, 0.134E+00]  d Energy = 0.1038997E+00 0.151E-03
 d Force = 0.5937702E+02[ 0.597E+02, 0.591E+02]  d Ewald  = 0.5937690E+02 0.128E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.103900  1 .order   -0.104051   -0.133830   -0.074272
  (g-gl).g = 0.364E+00      g.g   = 0.572E+00  gl.gl    = 0.633E+00
 g(Force)  = 0.572E+00   g(Stress)= 0.000E+00 ortho     = 0.186E-01
 gamma     =   0.57461
 trial     =   0.22953
 opt step  =   0.51575  (harmonic =   0.51575) maximal distance =0.04443230
 next E    =  -666.886561   (d E  =  -0.15036)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.2346455E-01  (-0.3672822E+01)
 number of electron     560.0000052 magnetization 
 augmentation part       34.5716184 magnetization 

  free energy =  -0.658569867343E+03  energy without entropy=  -0.658515570227E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3940622E+00  (-0.5155735E+00)
 number of electron     560.0000051 magnetization 
 augmentation part       34.4106201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2521
  0.2521

  free energy =  -0.658963929524E+03  energy without entropy=  -0.658903857285E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1169458E+00  (-0.4558094E+00)
 number of electron     560.0000052 magnetization 
 augmentation part       34.8038738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2779
  0.3779  0.1778

  free energy =  -0.658846983687E+03  energy without entropy=  -0.658846652009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1394392E+00  (-0.1884806E+00)
 number of electron     560.0000052 magnetization 
 augmentation part       34.4184568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4358
  1.0121  0.1477  0.1477

  free energy =  -0.658707544442E+03  energy without entropy=  -0.658644686415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2679582E-01  (-0.1437582E+00)
 number of electron     560.0000052 magnetization 
 augmentation part       34.7325175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6986
  1.4495  1.0565  0.1597  0.1286

  free energy =  -0.658680748622E+03  energy without entropy=  -0.658652247235E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2480920E-01  (-0.8993026E-01)
 number of electron     560.0000051 magnetization 
 augmentation part       34.4566967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  1.8909  1.0075  0.6213  0.1695  0.1239

  free energy =  -0.658655939426E+03  energy without entropy=  -0.658583443983E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2650217E-02  (-0.5690994E-01)
 number of electron     560.0000052 magnetization 
 augmentation part       34.4874541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7293
  2.0598  0.9006  0.8327  0.1242  0.1702  0.2882

  free energy =  -0.658658589643E+03  energy without entropy=  -0.658593867862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1859718E-01  (-0.1995199E-02)
 number of electron     560.0000052 magnetization 
 augmentation part       34.5589199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6891
  2.0874  0.8758  0.8758  0.1242  0.1695  0.3453  0.3453

  free energy =  -0.658639992468E+03  energy without entropy=  -0.658584691273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.4092922E-02  (-0.6740484E-03)
 number of electron     560.0000052 magnetization 
 augmentation part       34.5689597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  2.0898  0.8125  0.8125  0.8797  0.8797  0.1242  0.1697  0.3610

  free energy =  -0.658635899546E+03  energy without entropy=  -0.658581662533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.2649496E-02  (-0.1472689E-02)
 number of electron     560.0000052 magnetization 
 augmentation part       34.5671728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9253
  2.5756  1.8594  1.1929  0.7034  0.7034  0.6304  0.1242  0.1697  0.3687

  free energy =  -0.658633250051E+03  energy without entropy=  -0.658577235788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3246903E-03  (-0.6481034E-03)
 number of electron     560.0000052 magnetization 
 augmentation part       34.5671728 magnetization 

  free energy =  -0.658633574741E+03  energy without entropy=  -0.658576473403E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3644       2 -39.2865       3 -38.5669       4 -38.5669       5 -39.1352
       6 -37.7539       7 -37.4582       8 -37.4582       9 -42.0943      10 -42.0943
      11 -44.8841      12 -44.8841      13 -45.0948      14 -44.6258      15 -44.7756
      16 -44.7756      17 -99.8090      18 -99.8090      19-100.2278      20-100.2278
      21 -96.2087      22 -96.2087      23 -96.2759      24 -96.2759      25 -97.4220
      26 -98.4701      27 -97.0071      28 -97.0071      29 -98.6287      30 -96.3800
      31 -96.1131      32 -96.1131      33 -79.7391      34 -79.7391      35 -79.5979
      36 -79.5979      37 -79.5879      38 -79.5879      39 -79.7562      40 -79.7562
      41 -79.9277      42 -79.9277      43 -79.9943      44 -79.9943      45 -78.8068
      46 -78.8068      47 -79.6416      48 -79.6416      49 -79.7772      50 -78.3374
      51 -78.3374      52 -79.9292      53 -79.9292      54 -80.3686      55 -80.3686
      56 -78.7606      57 -78.7606      58 -77.7145      59 -75.9143      60 -75.9143
      61 -76.0935      62 -76.0935      63 -75.8328      64 -75.8328      65 -75.8541
      66 -75.8541      67 -75.9187      68 -75.9187      69 -76.1483      70 -76.1483
      71 -75.9993      72 -75.9993      73 -76.1258      74 -76.1258      75 -80.7748
      76 -79.7605      77 -81.8344      78 -78.3321      79 -78.3321      80 -80.8458
      81 -80.8458      82 -81.1813      83 -81.1813      84 -77.7720      85 -77.7720
      86 -79.4312      87 -42.4525      88 -43.4004      89 -41.2209      90 -41.2209
      91 -42.4884      92 -42.4884      93 -42.2686      94 -42.2686      95 -43.5885
      96 -43.5885      97 -43.8243      98 -43.8243      99 -43.9082     100 -43.9082
     101 -42.1079     102 -42.1079     103 -42.6217     104 -42.6217     105 -41.7407
     106 -41.4526     107 -44.5712     108 -43.8982     109 -43.8674     110 -45.5648
     111 -44.6398     112 -45.4103     113 -41.9010     114 -41.9010     115 -41.5751
     116 -41.5751     117 -44.8656     118 -44.8656     119 -43.8704     120 -43.8704
     121 -44.6855     122 -44.6855     123 -44.2618     124 -44.2618     125 -41.7310
     126 -41.7310     127 -40.3885     128 -40.3885     129 -41.9499     130 -42.6271
 
 
 
 E-fermi :  -2.1302     XC(G=0):  -4.2207     alpha+bet : -3.1975

 Fermi energy:        -2.1302064765

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0131      2.00000
      2     -31.8420      2.00000
      3     -31.2828      2.00000
      4     -31.2827      2.00000
      5     -30.4724      2.00000
      6     -30.1938      2.00000
      7     -30.1931      2.00000
      8     -30.0832      2.00000
      9     -28.7207      2.00000
     10     -28.7131      2.00000
     11     -28.1440      2.00000
     12     -28.1390      2.00000
     13     -26.3562      2.00000
     14     -25.6814      2.00000
     15     -25.6783      2.00000
     16     -25.5121      2.00000
     17     -25.4376      2.00000
     18     -25.3172      2.00000
     19     -25.0399      2.00000
     20     -25.0188      2.00000
     21     -24.7464      2.00000
     22     -24.7436      2.00000
     23     -24.6620      2.00000
     24     -24.6600      2.00000
     25     -24.6542      2.00000
     26     -24.6527      2.00000
     27     -24.5403      2.00000
     28     -24.5316      2.00000
     29     -24.4677      2.00000
     30     -24.3749      2.00000
     31     -24.2510      2.00000
     32     -24.2116      2.00000
     33     -24.2107      2.00000
     34     -24.2030      2.00000
     35     -24.1223      2.00000
     36     -24.1184      2.00000
     37     -23.9890      2.00000
     38     -23.9642      2.00000
     39     -23.8505      2.00000
     40     -23.8280      2.00000
     41     -23.7241      2.00000
     42     -23.4307      2.00000
     43     -23.4276      2.00000
     44     -22.9641      2.00000
     45     -22.9632      2.00000
     46     -22.9340      2.00000
     47     -22.9303      2.00000
     48     -22.4454      2.00000
     49     -22.4389      2.00000
     50     -22.4366      2.00000
     51     -20.7049      2.00000
     52     -20.7016      2.00000
     53     -20.5684      2.00000
     54     -20.5649      2.00000
     55     -20.5047      2.00000
     56     -20.5038      2.00000
     57     -20.4423      2.00000
     58     -20.4420      2.00000
     59     -20.4053      2.00000
     60     -20.4022      2.00000
     61     -20.0914      2.00000
     62     -20.0876      2.00000
     63     -18.7727      2.00000
     64     -17.9702      2.00000
     65     -17.0335      2.00000
     66     -16.6353      2.00000
     67     -16.5631      2.00000
     68     -16.0683      2.00000
     69     -15.9799      2.00000
     70     -15.8970      2.00000
     71     -15.5657      2.00000
     72     -15.3616      2.00000
     73     -15.3108      2.00000
     74     -15.2992      2.00000
     75     -15.2963      2.00000
     76     -15.2340      2.00000
     77     -14.8056      2.00000
     78     -14.8026      2.00000
     79     -14.7712      2.00000
     80     -14.7692      2.00000
     81     -14.7518      2.00000
     82     -14.7438      2.00000
     83     -14.4271      2.00000
     84     -14.3393      2.00000
     85     -14.2037      2.00000
     86     -14.1889      2.00000
     87     -14.0761      2.00000
     88     -14.0499      2.00000
     89     -13.9371      2.00000
     90     -13.9334      2.00000
     91     -13.7829      2.00000
     92     -13.7802      2.00000
     93     -13.7179      2.00000
     94     -13.6958      2.00000
     95     -13.6570      2.00000
     96     -13.6566      2.00000
     97     -13.6362      2.00000
     98     -13.5980      2.00000
     99     -13.5365      2.00000
    100     -13.5186      2.00000
    101     -13.3375      2.00000
    102     -13.3255      2.00000
    103     -13.2584      2.00000
    104     -13.2317      2.00000
    105     -13.0066      2.00000
    106     -12.9641      2.00000
    107     -12.3313      2.00000
    108     -12.2542      2.00000
    109     -12.2059      2.00000
    110     -12.1667      2.00000
    111     -12.1406      2.00000
    112     -12.1105      2.00000
    113     -11.8734      2.00000
    114     -11.7685      2.00000
    115     -11.7593      2.00000
    116     -11.7337      2.00000
    117     -11.5929      2.00000
    118     -11.5756      2.00000
    119     -11.5263      2.00000
    120     -11.3930      2.00000
    121     -11.3763      2.00000
    122     -11.2605      2.00000
    123     -11.1792      2.00000
    124     -11.0448      2.00000
    125     -11.0405      2.00000
    126     -10.9903      2.00000
    127     -10.8679      2.00000
    128     -10.8467      2.00000
    129     -10.8373      2.00000
    130     -10.7739      2.00000
    131     -10.7633      2.00000
    132     -10.7436      2.00000
    133     -10.4945      2.00000
    134     -10.4865      2.00000
    135     -10.4471      2.00000
    136     -10.3904      2.00000
    137     -10.2656      2.00000
    138     -10.2236      2.00000
    139     -10.0877      2.00000
    140     -10.0706      2.00000
    141     -10.0687      2.00000
    142     -10.0369      2.00000
    143      -9.9290      2.00000
    144      -9.7594      2.00000
    145      -9.7360      2.00000
    146      -9.7096      2.00000
    147      -9.6103      2.00000
    148      -9.5800      2.00000
    149      -9.1907      2.00000
    150      -9.1831      2.00000
    151      -8.7554      2.00000
    152      -8.7038      2.00000
    153      -8.6985      2.00000
    154      -8.6422      2.00000
    155      -8.5660      2.00000
    156      -8.5419      2.00000
    157      -8.5016      2.00000
    158      -8.4502      2.00000
    159      -8.4456      2.00000
    160      -8.3395      2.00000
    161      -8.3307      2.00000
    162      -8.2598      2.00000
    163      -8.2572      2.00000
    164      -8.2366      2.00000
    165      -8.1490      2.00000
    166      -8.1102      2.00000
    167      -8.0475      2.00000
    168      -8.0097      2.00000
    169      -7.9904      2.00000
    170      -7.9892      2.00000
    171      -7.9782      2.00000
    172      -7.9341      2.00000
    173      -7.8738      2.00000
    174      -7.8004      2.00000
    175      -7.7813      2.00000
    176      -7.7772      2.00000
    177      -7.7542      2.00000
    178      -7.7369      2.00000
    179      -7.7000      2.00000
    180      -7.6744      2.00000
    181      -7.6595      2.00000
    182      -7.6257      2.00000
    183      -7.5674      2.00000
    184      -7.4930      2.00000
    185      -7.4669      2.00000
    186      -7.4636      2.00000
    187      -7.4174      2.00000
    188      -7.3928      2.00000
    189      -7.3738      2.00000
    190      -7.3581      2.00000
    191      -7.3394      2.00000
    192      -7.2521      2.00000
    193      -7.2448      2.00000
    194      -7.2389      2.00000
    195      -7.2242      2.00000
    196      -7.1904      2.00000
    197      -7.1659      2.00000
    198      -7.1301      2.00000
    199      -7.0456      2.00000
    200      -6.7688      2.00000
    201      -6.6633      2.00000
    202      -6.6612      2.00000
    203      -6.6147      2.00000
    204      -6.5294      2.00000
    205      -6.5129      2.00000
    206      -6.4376      2.00000
    207      -6.4265      2.00000
    208      -6.3169      2.00000
    209      -6.2973      2.00000
    210      -6.2785      2.00000
    211      -6.2121      2.00000
    212      -6.1975      2.00000
    213      -6.1287      2.00000
    214      -6.0697      2.00000
    215      -5.9924      2.00000
    216      -5.9787      2.00000
    217      -5.9757      2.00000
    218      -5.8921      2.00000
    219      -5.8767      2.00000
    220      -5.7632      2.00000
    221      -5.7323      2.00000
    222      -5.7026      2.00000
    223      -5.6636      2.00000
    224      -5.6611      2.00000
    225      -5.5730      2.00000
    226      -5.3808      2.00000
    227      -5.3517      2.00000
    228      -5.2713      2.00000
    229      -5.2071      2.00000
    230      -5.1725      2.00000
    231      -5.0723      2.00000
    232      -5.0450      2.00000
    233      -5.0062      2.00000
    234      -4.9571      2.00000
    235      -4.9161      2.00000
    236      -4.9157      2.00000
    237      -4.8963      2.00000
    238      -4.8055      2.00000
    239      -4.6525      2.00000
    240      -4.6165      2.00000
    241      -4.6052      2.00000
    242      -4.5943      2.00000
    243      -4.5419      2.00000
    244      -4.5294      2.00000
    245      -4.4460      2.00000
    246      -4.4046      2.00000
    247      -4.3715      2.00000
    248      -4.3572      2.00000
    249      -4.3261      2.00000
    250      -4.3191      2.00000
    251      -4.2772      2.00000
    252      -4.2308      2.00000
    253      -4.1925      2.00000
    254      -4.1705      2.00000
    255      -4.1686      2.00000
    256      -4.1627      2.00000
    257      -4.1524      2.00000
    258      -4.1196      2.00000
    259      -4.0610      2.00000
    260      -4.0376      2.00000
    261      -3.9595      2.00000
    262      -3.9273      2.00000
    263      -3.9138      2.00000
    264      -3.8600      2.00000
    265      -3.8056      2.00000
    266      -3.7960      2.00000
    267      -3.7576      2.00000
    268      -3.6511      2.00000
    269      -2.6433      2.00000
    270      -2.5926      2.00000
    271      -2.4026      2.00000
    272      -2.3972      2.00000
    273      -2.3364      2.00000
    274      -2.3331      2.00000
    275      -2.2780      1.99997
    276      -2.2671      1.99989
    277      -2.2262      1.99335
    278      -2.2086      1.97348
    279      -2.1927      1.92291
    280      -2.1611      1.61723
    281      -2.1422      1.26612
    282      -1.2715      0.00000
    283      -0.4569      0.00000
    284      -0.1471      0.00000
    285       0.1183      0.00000
    286       0.3540      0.00000
    287       0.3789      0.00000
    288       0.5634      0.00000
    289       0.8243      0.00000
    290       1.1122      0.00000
    291       1.1261      0.00000
    292       1.1832      0.00000
    293       1.3091      0.00000
    294       1.5262      0.00000
    295       1.6804      0.00000
    296       1.8145      0.00000
    297       2.0031      0.00000
    298       2.0471      0.00000
    299       2.0773      0.00000
    300       2.0850      0.00000
    301       2.1895      0.00000
    302       2.2168      0.00000
    303       2.2473      0.00000
    304       2.3239      0.00000
    305       2.3425      0.00000
    306       2.4127      0.00000
    307       2.4510      0.00000
    308       2.4772      0.00000
    309       2.5561      0.00000
    310       2.5982      0.00000
    311       2.6202      0.00000
    312       2.6752      0.00000
    313       2.7578      0.00000
    314       2.8363      0.00000
    315       2.8376      0.00000
    316       2.9085      0.00000
    317       2.9695      0.00000
    318       3.0285      0.00000
    319       3.0403      0.00000
    320       3.0705      0.00000
    321       3.1031      0.00000
    322       3.1555      0.00000
    323       3.2330      0.00000
    324       3.2429      0.00000
    325       3.2879      0.00000
    326       3.3451      0.00000
    327       3.3547      0.00000
    328       3.3695      0.00000
    329       3.4376      0.00000
    330       3.4408      0.00000
    331       3.5026      0.00000
    332       3.5823      0.00000
    333       3.6126      0.00000
    334       3.6222      0.00000
    335       3.6546      0.00000
    336       3.6819      0.00000
    337       3.7171      0.00000
    338       3.7671      0.00000
    339       3.7746      0.00000
    340       3.8122      0.00000
    341       3.8729      0.00000
    342       3.8820      0.00000
    343       3.9124      0.00000
    344       3.9285      0.00000
    345       3.9663      0.00000
    346       3.9774      0.00000
    347       4.0296      0.00000
    348       4.0704      0.00000
    349       4.0971      0.00000
    350       4.1293      0.00000
    351       4.1669      0.00000
    352       4.2049      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0131      2.00000
      2     -31.8420      2.00000
      3     -31.2828      2.00000
      4     -31.2827      2.00000
      5     -30.4724      2.00000
      6     -30.1938      2.00000
      7     -30.1931      2.00000
      8     -30.0832      2.00000
      9     -28.7207      2.00000
     10     -28.7130      2.00000
     11     -28.1442      2.00000
     12     -28.1391      2.00000
     13     -26.3562      2.00000
     14     -25.6815      2.00000
     15     -25.6784      2.00000
     16     -25.5120      2.00000
     17     -25.4376      2.00000
     18     -25.3172      2.00000
     19     -25.0399      2.00000
     20     -25.0188      2.00000
     21     -24.7450      2.00000
     22     -24.7424      2.00000
     23     -24.6642      2.00000
     24     -24.6623      2.00000
     25     -24.6519      2.00000
     26     -24.6503      2.00000
     27     -24.5448      2.00000
     28     -24.5341      2.00000
     29     -24.4638      2.00000
     30     -24.3720      2.00000
     31     -24.2505      2.00000
     32     -24.2144      2.00000
     33     -24.2123      2.00000
     34     -24.2006      2.00000
     35     -24.1221      2.00000
     36     -24.1194      2.00000
     37     -23.9889      2.00000
     38     -23.9644      2.00000
     39     -23.8503      2.00000
     40     -23.8280      2.00000
     41     -23.7242      2.00000
     42     -23.4308      2.00000
     43     -23.4277      2.00000
     44     -22.9640      2.00000
     45     -22.9631      2.00000
     46     -22.9358      2.00000
     47     -22.9320      2.00000
     48     -22.4453      2.00000
     49     -22.4368      2.00000
     50     -22.4344      2.00000
     51     -20.7049      2.00000
     52     -20.7016      2.00000
     53     -20.5683      2.00000
     54     -20.5648      2.00000
     55     -20.5046      2.00000
     56     -20.5037      2.00000
     57     -20.4428      2.00000
     58     -20.4425      2.00000
     59     -20.4058      2.00000
     60     -20.4028      2.00000
     61     -20.0914      2.00000
     62     -20.0876      2.00000
     63     -18.7727      2.00000
     64     -17.9702      2.00000
     65     -17.0336      2.00000
     66     -16.6354      2.00000
     67     -16.5631      2.00000
     68     -16.0679      2.00000
     69     -15.9799      2.00000
     70     -15.8969      2.00000
     71     -15.5657      2.00000
     72     -15.3614      2.00000
     73     -15.3109      2.00000
     74     -15.2997      2.00000
     75     -15.2961      2.00000
     76     -15.2345      2.00000
     77     -14.8048      2.00000
     78     -14.8022      2.00000
     79     -14.7707      2.00000
     80     -14.7690      2.00000
     81     -14.7517      2.00000
     82     -14.7436      2.00000
     83     -14.4094      2.00000
     84     -14.3528      2.00000
     85     -14.1955      2.00000
     86     -14.1618      2.00000
     87     -14.1187      2.00000
     88     -14.0499      2.00000
     89     -13.9371      2.00000
     90     -13.9340      2.00000
     91     -13.7829      2.00000
     92     -13.7804      2.00000
     93     -13.7173      2.00000
     94     -13.6970      2.00000
     95     -13.6580      2.00000
     96     -13.6565      2.00000
     97     -13.6356      2.00000
     98     -13.5957      2.00000
     99     -13.5381      2.00000
    100     -13.5197      2.00000
    101     -13.3496      2.00000
    102     -13.3340      2.00000
    103     -13.2574      2.00000
    104     -13.2285      2.00000
    105     -12.9944      2.00000
    106     -12.9406      2.00000
    107     -12.3071      2.00000
    108     -12.2884      2.00000
    109     -12.2386      2.00000
    110     -12.1724      2.00000
    111     -12.1304      2.00000
    112     -12.1102      2.00000
    113     -11.8699      2.00000
    114     -11.7694      2.00000
    115     -11.7597      2.00000
    116     -11.7318      2.00000
    117     -11.5951      2.00000
    118     -11.5842      2.00000
    119     -11.5276      2.00000
    120     -11.3804      2.00000
    121     -11.3542      2.00000
    122     -11.2512      2.00000
    123     -11.1759      2.00000
    124     -11.0416      2.00000
    125     -10.9114      2.00000
    126     -10.8833      2.00000
    127     -10.8746      2.00000
    128     -10.8667      2.00000
    129     -10.8144      2.00000
    130     -10.7647      2.00000
    131     -10.7625      2.00000
    132     -10.7318      2.00000
    133     -10.6943      2.00000
    134     -10.5933      2.00000
    135     -10.4947      2.00000
    136     -10.4845      2.00000
    137     -10.2777      2.00000
    138     -10.2275      2.00000
    139     -10.0964      2.00000
    140     -10.0746      2.00000
    141     -10.0637      2.00000
    142     -10.0391      2.00000
    143      -9.9376      2.00000
    144      -9.7220      2.00000
    145      -9.6368      2.00000
    146      -9.6184      2.00000
    147      -9.6183      2.00000
    148      -9.5940      2.00000
    149      -9.1302      2.00000
    150      -9.1169      2.00000
    151      -8.8098      2.00000
    152      -8.7741      2.00000
    153      -8.6983      2.00000
    154      -8.6283      2.00000
    155      -8.6056      2.00000
    156      -8.5522      2.00000
    157      -8.5254      2.00000
    158      -8.4917      2.00000
    159      -8.4647      2.00000
    160      -8.3430      2.00000
    161      -8.3027      2.00000
    162      -8.2682      2.00000
    163      -8.2680      2.00000
    164      -8.1944      2.00000
    165      -8.1017      2.00000
    166      -8.0629      2.00000
    167      -8.0191      2.00000
    168      -7.9944      2.00000
    169      -7.9859      2.00000
    170      -7.9661      2.00000
    171      -7.9414      2.00000
    172      -7.9363      2.00000
    173      -7.8634      2.00000
    174      -7.8428      2.00000
    175      -7.8277      2.00000
    176      -7.7759      2.00000
    177      -7.7661      2.00000
    178      -7.7237      2.00000
    179      -7.7092      2.00000
    180      -7.6858      2.00000
    181      -7.6524      2.00000
    182      -7.6097      2.00000
    183      -7.5661      2.00000
    184      -7.4764      2.00000
    185      -7.4665      2.00000
    186      -7.4575      2.00000
    187      -7.4203      2.00000
    188      -7.4031      2.00000
    189      -7.3633      2.00000
    190      -7.3583      2.00000
    191      -7.3420      2.00000
    192      -7.2556      2.00000
    193      -7.2508      2.00000
    194      -7.2426      2.00000
    195      -7.2327      2.00000
    196      -7.1830      2.00000
    197      -7.1756      2.00000
    198      -7.1320      2.00000
    199      -7.0502      2.00000
    200      -6.7586      2.00000
    201      -6.6752      2.00000
    202      -6.6683      2.00000
    203      -6.5987      2.00000
    204      -6.5465      2.00000
    205      -6.5373      2.00000
    206      -6.4479      2.00000
    207      -6.4174      2.00000
    208      -6.3030      2.00000
    209      -6.2905      2.00000
    210      -6.2756      2.00000
    211      -6.2222      2.00000
    212      -6.2076      2.00000
    213      -6.1139      2.00000
    214      -6.0832      2.00000
    215      -5.9932      2.00000
    216      -5.9691      2.00000
    217      -5.9680      2.00000
    218      -5.8971      2.00000
    219      -5.8774      2.00000
    220      -5.7539      2.00000
    221      -5.7314      2.00000
    222      -5.7102      2.00000
    223      -5.6626      2.00000
    224      -5.6545      2.00000
    225      -5.5866      2.00000
    226      -5.3924      2.00000
    227      -5.3487      2.00000
    228      -5.2694      2.00000
    229      -5.2200      2.00000
    230      -5.1705      2.00000
    231      -5.0813      2.00000
    232      -5.0389      2.00000
    233      -4.9977      2.00000
    234      -4.9677      2.00000
    235      -4.9133      2.00000
    236      -4.9113      2.00000
    237      -4.9053      2.00000
    238      -4.8111      2.00000
    239      -4.6734      2.00000
    240      -4.6205      2.00000
    241      -4.6133      2.00000
    242      -4.5987      2.00000
    243      -4.5386      2.00000
    244      -4.5294      2.00000
    245      -4.4563      2.00000
    246      -4.4000      2.00000
    247      -4.3922      2.00000
    248      -4.3528      2.00000
    249      -4.3146      2.00000
    250      -4.3003      2.00000
    251      -4.2540      2.00000
    252      -4.2511      2.00000
    253      -4.2033      2.00000
    254      -4.1791      2.00000
    255      -4.1591      2.00000
    256      -4.1527      2.00000
    257      -4.1379      2.00000
    258      -4.1200      2.00000
    259      -4.0705      2.00000
    260      -4.0472      2.00000
    261      -3.9954      2.00000
    262      -3.9349      2.00000
    263      -3.9035      2.00000
    264      -3.8598      2.00000
    265      -3.8044      2.00000
    266      -3.7992      2.00000
    267      -3.7527      2.00000
    268      -3.6498      2.00000
    269      -2.6427      2.00000
    270      -2.5916      2.00000
    271      -2.3896      2.00000
    272      -2.3872      2.00000
    273      -2.3239      2.00000
    274      -2.3222      2.00000
    275      -2.2961      2.00000
    276      -2.2819      1.99998
    277      -2.2225      1.99099
    278      -2.2058      1.96753
    279      -2.1661      1.68939
    280      -2.1467      1.35942
    281      -2.0868      0.21973
    282      -0.9693      0.00000
    283      -0.7027      0.00000
    284      -0.2974      0.00000
    285      -0.2266      0.00000
    286       0.1383      0.00000
    287       0.7039      0.00000
    288       0.8584      0.00000
    289       0.9634      0.00000
    290       0.9880      0.00000
    291       1.1562      0.00000
    292       1.1823      0.00000
    293       1.5597      0.00000
    294       1.6257      0.00000
    295       1.6322      0.00000
    296       1.7149      0.00000
    297       1.7748      0.00000
    298       1.8432      0.00000
    299       1.9520      0.00000
    300       2.0762      0.00000
    301       2.1569      0.00000
    302       2.2291      0.00000
    303       2.2636      0.00000
    304       2.3632      0.00000
    305       2.4033      0.00000
    306       2.5104      0.00000
    307       2.5583      0.00000
    308       2.5667      0.00000
    309       2.6010      0.00000
    310       2.7300      0.00000
    311       2.7560      0.00000
    312       2.8220      0.00000
    313       2.8478      0.00000
    314       2.8656      0.00000
    315       2.9025      0.00000
    316       2.9222      0.00000
    317       2.9908      0.00000
    318       2.9968      0.00000
    319       3.0218      0.00000
    320       3.0911      0.00000
    321       3.1247      0.00000
    322       3.1820      0.00000
    323       3.2233      0.00000
    324       3.2548      0.00000
    325       3.2721      0.00000
    326       3.3068      0.00000
    327       3.3093      0.00000
    328       3.3792      0.00000
    329       3.4266      0.00000
    330       3.4370      0.00000
    331       3.4584      0.00000
    332       3.5056      0.00000
    333       3.5365      0.00000
    334       3.5627      0.00000
    335       3.5924      0.00000
    336       3.6261      0.00000
    337       3.6433      0.00000
    338       3.7264      0.00000
    339       3.7796      0.00000
    340       3.7950      0.00000
    341       3.8100      0.00000
    342       3.9047      0.00000
    343       3.9183      0.00000
    344       3.9249      0.00000
    345       3.9647      0.00000
    346       4.0128      0.00000
    347       4.0195      0.00000
    348       4.0448      0.00000
    349       4.0890      0.00000
    350       4.0926      0.00000
    351       4.1237      0.00000
    352       4.1652      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.648  -0.299  -0.000  -0.001   0.003  -0.000  -0.001   0.003
 -0.299  -1.863  -0.000  -0.002   0.005  -0.000  -0.002   0.005
 -0.000  -0.000 -17.266  -0.000  -0.000 -17.001  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.284  -0.003  -0.000 -17.018  -0.003
  0.003   0.005  -0.000  -0.003 -17.288  -0.000  -0.003 -17.023
 -0.000  -0.000 -17.001  -0.000  -0.000 -16.734  -0.000  -0.000
 -0.001  -0.002  -0.000 -17.018  -0.003  -0.000 -16.750  -0.003
  0.003   0.005  -0.000  -0.003 -17.023  -0.000  -0.003 -16.754
 -0.000  -0.000   0.004   0.000  -0.000   0.003   0.000  -0.000
 -0.000  -0.000  -0.002  -0.000   0.000  -0.002  -0.000   0.000
 -0.003  -0.001   0.000  -0.002  -0.002   0.000  -0.002  -0.002
 -0.002  -0.000   0.000   0.004  -0.001   0.000   0.004  -0.001
 -0.009  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.037   0.071   0.000   0.038  -0.072   0.000   0.000   0.002   0.002   0.006
 -0.006   0.204   0.000   0.104  -0.203   0.000  -0.081   0.159   0.000   0.000  -0.011  -0.012  -0.022
  0.000   0.000   4.290   0.000   0.000  -2.139   0.000   0.000  -0.083   0.083   0.000   0.000   0.000
 -0.037   0.104   0.000   2.759  -0.407   0.000  -0.822   0.366   0.000   0.000  -0.010  -0.024  -0.048
  0.071  -0.203   0.000  -0.407   2.465   0.000   0.366  -0.581   0.000   0.000   0.028  -0.011   0.008
  0.000   0.000  -2.139   0.000   0.000   2.005   0.000   0.000   0.068  -0.070   0.000   0.000   0.000
  0.038  -0.081   0.000  -0.822   0.366   0.000   0.895  -0.326   0.000   0.000   0.014   0.015   0.042
 -0.072   0.159   0.000   0.366  -0.581   0.000  -0.326   0.704   0.000   0.000  -0.022   0.012  -0.014
  0.000   0.000  -0.083   0.000   0.000   0.068   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.083   0.000   0.000  -0.070   0.000   0.000  -0.004   0.010   0.000   0.000   0.000
  0.002  -0.011   0.000  -0.010   0.028   0.000   0.014  -0.022   0.000   0.000   0.002  -0.000   0.002
  0.002  -0.012   0.000  -0.024  -0.011   0.000   0.015   0.012   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.022   0.000  -0.048   0.008   0.000   0.042  -0.014   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196290
  Edisp (eV):   -8.24329

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89641.93237 88048.13075************     0.00000    -0.00000    26.07435
  Hartree 98680.18433 97869.97023-86601.83100    -0.00000    -0.00000   109.14195
  E(xc)   -2500.04514 -2504.05755 -2503.97758     0.00000     0.00000     0.40929
  Local  ************************178894.45568    -0.00000     0.00000  -144.54068
  n-local  -660.07298  -677.62169  -677.38332     0.00000     0.00000    -6.89030
  augment   147.84128   160.78951   161.81331    -0.00000     0.00000    -0.62053
  Kinetic 10081.73960 10307.67160 10277.19653    -0.00000    -0.00001    14.37654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.53007    -9.34897    -7.39681     0.00000     0.00000     0.23246
  -------------------------------------------------------------------------------------
  Total      -2.97676    -0.72064   -10.18818     0.00000     0.00000    -1.81692
  in kB      -1.29442    -0.31336    -4.43026     0.00000     0.00000    -0.79008
  external pressure =       -2.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.158E+03 0.389E-11 0.871E+03   -.156E+03 -.901E-12 -.872E+03   -.184E+01 0.000E+00 0.950E+00   0.230E+00 0.494E-12 -.227E+00
   -.143E+03 -.340E-12 -.437E+02   0.142E+03 0.162E-11 0.403E+02   0.424E+00 0.000E+00 0.349E+01   0.180E-01 0.855E-12 -.145E+00
   0.696E+02 -.557E+02 0.159E+03   -.697E+02 0.554E+02 -.162E+03   -.240E-01 0.360E+00 0.274E+01   0.125E-01 -.499E-01 0.919E-02
   0.696E+02 0.557E+02 0.159E+03   -.697E+02 -.554E+02 -.162E+03   -.240E-01 -.360E+00 0.274E+01   0.125E-01 0.499E-01 0.919E-02
   -.110E+03 0.198E-11 0.266E+02   0.111E+03 -.120E-11 -.283E+02   -.609E+00 0.000E+00 0.176E+01   -.585E-02 -.357E-12 -.694E-01
   0.151E+03 -.106E-11 0.103E+04   -.148E+03 0.436E-11 -.103E+04   -.273E+01 0.000E+00 0.962E+00   -.238E+00 -.517E-13 0.556E-01
   -.679E+02 -.906E+02 0.851E+03   0.691E+02 0.909E+02 -.854E+03   -.745E+00 -.258E+00 0.230E+01   -.341E+00 0.151E+00 -.131E+00
   -.679E+02 0.906E+02 0.851E+03   0.691E+02 -.909E+02 -.854E+03   -.745E+00 0.258E+00 0.230E+01   -.341E+00 -.151E+00 -.131E+00
   -.287E+01 -.682E+01 0.894E+02   0.213E+01 0.657E+01 -.911E+02   0.748E+00 0.188E+00 0.198E+01   0.395E-02 -.240E-01 -.659E-01
   -.287E+01 0.682E+01 0.894E+02   0.213E+01 -.657E+01 -.911E+02   0.748E+00 -.188E+00 0.198E+01   0.395E-02 0.240E-01 -.659E-01
   0.956E+01 0.751E+01 -.212E+03   -.102E+02 -.678E+01 0.211E+03   0.699E+00 -.672E+00 0.892E+00   -.264E-02 0.150E-01 -.202E-01
   0.956E+01 -.751E+01 -.212E+03   -.102E+02 0.678E+01 0.211E+03   0.699E+00 0.672E+00 0.892E+00   -.264E-02 -.150E-01 -.202E-01
   0.432E+01 -.429E-12 -.216E+03   -.409E+01 -.619E-13 0.215E+03   -.598E-02 0.000E+00 0.616E+00   0.183E-03 -.108E-12 -.860E-02
   0.233E+02 -.192E-12 -.278E+03   -.236E+02 0.765E-13 0.276E+03   0.504E+00 0.000E+00 0.184E+01   0.137E-01 0.110E-12 -.306E-01
   -.409E+00 -.225E+02 -.171E+03   0.148E+01 0.218E+02 0.171E+03   -.960E+00 0.873E+00 -.106E+00   0.108E-02 0.609E-02 -.160E-01
   -.409E+00 0.225E+02 -.171E+03   0.148E+01 -.218E+02 0.171E+03   -.960E+00 -.873E+00 -.106E+00   0.108E-02 -.609E-02 -.160E-01
   0.231E+01 0.310E+02 -.334E+03   0.389E+00 -.314E+02 0.327E+03   -.244E+01 0.675E+00 0.674E+01   0.217E-03 0.646E-02 -.526E-01
   0.231E+01 -.310E+02 -.334E+03   0.389E+00 0.314E+02 0.327E+03   -.244E+01 -.675E+00 0.674E+01   0.217E-03 -.646E-02 -.526E-01
   0.298E+02 -.449E+01 -.371E+03   -.280E+02 0.660E+01 0.370E+03   -.193E+01 -.245E+01 0.942E+00   0.128E-01 0.391E-01 -.904E-01
   0.298E+02 0.449E+01 -.371E+03   -.280E+02 -.660E+01 0.370E+03   -.193E+01 0.245E+01 0.942E+00   0.128E-01 -.391E-01 -.904E-01
   0.924E+01 0.830E+01 0.720E+03   -.960E+01 -.686E+01 -.724E+03   0.425E+00 -.141E+01 0.459E+01   0.202E-01 0.834E-01 -.255E+00
   0.924E+01 -.830E+01 0.720E+03   -.960E+01 0.686E+01 -.724E+03   0.425E+00 0.141E+01 0.459E+01   0.202E-01 -.834E-01 -.255E+00
   -.738E+01 0.392E+02 0.669E+03   0.766E+01 -.381E+02 -.673E+03   0.162E+00 -.103E+01 0.297E+01   -.487E-01 0.452E-01 0.144E+00
   -.738E+01 -.392E+02 0.669E+03   0.766E+01 0.381E+02 -.673E+03   0.162E+00 0.103E+01 0.297E+01   -.487E-01 -.452E-01 0.144E+00
   0.104E+03 0.627E-12 0.660E+01   -.104E+03 0.125E-11 -.673E+01   -.103E+00 0.000E+00 0.234E+00   -.141E-01 0.579E-12 -.146E+00
   -.306E+02 -.906E-11 -.762E+03   0.310E+02 0.260E-12 0.762E+03   -.446E+00 0.000E+00 -.238E+00   -.443E-01 0.813E-12 -.521E-01
   -.265E+02 -.907E+02 -.184E+03   0.267E+02 0.906E+02 0.183E+03   -.143E+00 0.159E+00 0.143E+01   -.107E-01 -.235E-02 -.507E-01
   -.265E+02 0.907E+02 -.184E+03   0.267E+02 -.906E+02 0.183E+03   -.143E+00 -.159E+00 0.143E+01   -.107E-01 0.235E-02 -.507E-01
   0.525E+02 -.105E-11 0.199E+03   -.514E+02 -.686E-12 -.204E+03   -.100E+01 0.000E+00 0.381E+01   0.238E-01 -.169E-12 -.179E-01
   0.277E+02 0.174E-11 0.669E+03   -.282E+02 -.150E-11 -.670E+03   0.420E+00 0.000E+00 0.110E+01   0.353E-02 -.317E-12 -.213E-01
   0.558E+00 -.578E+02 0.318E+03   -.110E+01 0.577E+02 -.319E+03   0.455E+00 0.427E-01 0.960E+00   0.486E-01 0.572E-01 -.824E-01
   0.558E+00 0.578E+02 0.318E+03   -.110E+01 -.577E+02 -.319E+03   0.455E+00 -.427E-01 0.960E+00   0.486E-01 -.572E-01 -.824E-01
   0.195E+01 -.182E+03 -.860E+03   -.231E+01 0.206E+03 0.897E+03   0.236E+00 -.235E+02 -.368E+02   0.154E-01 0.518E-01 -.550E-01
   0.195E+01 0.182E+03 -.860E+03   -.231E+01 -.206E+03 0.897E+03   0.236E+00 0.235E+02 -.368E+02   0.154E-01 -.518E-01 -.550E-01
   -.515E+02 0.270E+03 -.595E+03   0.539E+02 -.305E+03 0.614E+03   -.235E+01 0.349E+02 -.188E+02   -.535E-02 0.212E-01 -.590E-01
   -.515E+02 -.270E+03 -.595E+03   0.539E+02 0.305E+03 0.614E+03   -.235E+01 -.349E+02 -.188E+02   -.535E-02 -.212E-01 -.590E-01
   0.243E+03 0.862E+01 -.249E+03   -.282E+03 -.391E+01 0.235E+03   0.392E+02 -.495E+01 0.139E+02   0.264E-02 0.481E-02 -.492E-01
   0.243E+03 -.862E+01 -.249E+03   -.282E+03 0.391E+01 0.235E+03   0.392E+02 0.495E+01 0.139E+02   0.264E-02 -.481E-02 -.492E-01
   -.540E+02 -.173E+03 -.626E+03   0.641E+02 0.196E+03 0.645E+03   -.100E+02 -.231E+02 -.185E+02   0.213E-02 0.663E-02 -.398E-01
   -.540E+02 0.173E+03 -.626E+03   0.641E+02 -.196E+03 0.645E+03   -.100E+02 0.231E+02 -.185E+02   0.213E-02 -.663E-02 -.398E-01
   -.678E+02 0.203E+03 -.517E+03   0.813E+02 -.239E+03 0.522E+03   -.136E+02 0.360E+02 -.510E+01   0.434E-01 0.390E-01 -.124E+00
   -.678E+02 -.203E+03 -.517E+03   0.813E+02 0.239E+03 0.522E+03   -.136E+02 -.360E+02 -.510E+01   0.434E-01 -.390E-01 -.124E+00
   0.262E+03 0.129E+02 -.245E+03   -.302E+03 -.183E+02 0.225E+03   0.405E+02 0.551E+01 0.193E+02   -.159E-02 0.320E-01 -.967E-01
   0.262E+03 -.129E+02 -.245E+03   -.302E+03 0.183E+02 0.225E+03   0.405E+02 -.551E+01 0.193E+02   -.159E-02 -.320E-01 -.967E-01
   -.136E+03 -.196E+02 0.773E+02   0.162E+03 0.241E+02 -.123E+03   -.260E+02 -.451E+01 0.464E+02   0.322E-02 -.544E-02 -.611E-01
   -.136E+03 0.196E+02 0.773E+02   0.162E+03 -.241E+02 -.123E+03   -.260E+02 0.451E+01 0.464E+02   0.322E-02 0.544E-02 -.611E-01
   -.160E+03 -.615E+02 -.302E+01   0.189E+03 0.736E+02 -.360E+02   -.288E+02 -.121E+02 0.390E+02   0.364E-02 0.761E-02 -.729E-01
   -.160E+03 0.615E+02 -.302E+01   0.189E+03 -.736E+02 -.360E+02   -.288E+02 0.121E+02 0.390E+02   0.364E-02 -.761E-02 -.729E-01
   0.102E+03 -.124E-11 -.534E+03   -.772E+02 0.364E-12 0.550E+03   -.243E+02 0.000E+00 -.160E+02   -.680E-01 0.449E-12 -.180E+00
   0.242E+02 0.740E+02 0.890E+01   -.237E+02 -.343E+02 -.399E+01   -.597E+00 -.398E+02 -.483E+01   0.239E-01 -.216E-01 -.120E+00
   0.242E+02 -.740E+02 0.890E+01   -.237E+02 0.343E+02 -.399E+01   -.597E+00 0.398E+02 -.483E+01   0.239E-01 0.216E-01 -.120E+00
   -.917E+02 -.524E+02 -.749E+03   0.107E+03 0.390E+02 0.779E+03   -.150E+02 0.134E+02 -.298E+02   0.191E-02 0.208E-01 -.349E-01
   -.917E+02 0.524E+02 -.749E+03   0.107E+03 -.390E+02 0.779E+03   -.150E+02 -.134E+02 -.298E+02   0.191E-02 -.208E-01 -.349E-01
   -.113E+03 0.801E+01 -.660E+03   0.112E+03 0.258E+02 0.667E+03   0.626E+00 -.338E+02 -.700E+01   0.848E-02 0.225E-01 -.511E-01
   -.113E+03 -.801E+01 -.660E+03   0.112E+03 -.258E+02 0.667E+03   0.626E+00 0.338E+02 -.700E+01   0.848E-02 -.225E-01 -.511E-01
   -.274E+02 0.341E+02 0.132E+03   0.197E+02 -.197E+02 -.167E+03   0.782E+01 -.144E+02 0.358E+02   -.323E-01 -.194E-01 -.127E+00
   -.274E+02 -.341E+02 0.132E+03   0.197E+02 0.197E+02 -.167E+03   0.782E+01 0.144E+02 0.358E+02   -.323E-01 0.194E-01 -.127E+00
   -.399E+01 -.764E-12 0.520E+03   -.110E+02 0.225E-11 -.563E+03   0.150E+02 0.000E+00 0.420E+02   -.641E-01 0.408E-12 -.101E+00
   -.166E+02 -.265E+03 0.861E+03   0.177E+02 0.309E+03 -.880E+03   -.129E+01 -.435E+02 0.192E+02   0.885E-02 0.236E+00 -.344E-01
   -.166E+02 0.265E+03 0.861E+03   0.177E+02 -.309E+03 -.880E+03   -.129E+01 0.435E+02 0.192E+02   0.885E-02 -.236E+00 -.344E-01
   -.167E+02 0.318E+03 0.692E+03   0.167E+02 -.361E+03 -.692E+03   0.970E-01 0.434E+02 0.161E+00   0.347E-01 0.273E+00 -.104E+00
   -.167E+02 -.318E+03 0.692E+03   0.167E+02 0.361E+03 -.692E+03   0.970E-01 -.434E+02 0.161E+00   0.347E-01 -.273E+00 -.104E+00
   -.216E+03 -.867E+02 0.979E+03   0.253E+03 0.100E+03 -.101E+04   -.364E+02 -.134E+02 0.303E+02   -.208E+00 0.472E-01 0.567E-01
   -.216E+03 0.867E+02 0.979E+03   0.253E+03 -.100E+03 -.101E+04   -.364E+02 0.134E+02 0.303E+02   -.208E+00 -.472E-01 0.567E-01
   0.257E+03 -.498E+02 0.906E+03   -.301E+03 0.605E+02 -.929E+03   0.433E+02 -.108E+02 0.226E+02   0.262E+00 0.546E-01 0.226E-01
   0.257E+03 0.498E+02 0.906E+03   -.301E+03 -.605E+02 -.929E+03   0.433E+02 0.108E+02 0.226E+02   0.262E+00 -.546E-01 0.226E-01
   0.374E+02 0.173E+03 0.987E+03   -.466E+02 -.200E+03 -.102E+04   0.915E+01 0.274E+02 0.371E+02   -.633E-01 -.164E-01 -.755E-01
   0.374E+02 -.173E+03 0.987E+03   -.466E+02 0.200E+03 -.102E+04   0.915E+01 -.274E+02 0.371E+02   -.633E-01 0.164E-01 -.755E-01
   -.231E+03 0.142E+03 0.602E+03   0.270E+03 -.153E+03 -.597E+03   -.393E+02 0.105E+02 -.499E+01   0.212E+00 0.890E-01 0.535E-01
   -.231E+03 -.142E+03 0.602E+03   0.270E+03 0.153E+03 -.597E+03   -.393E+02 -.105E+02 -.499E+01   0.212E+00 -.890E-01 0.535E-01
   -.116E+02 -.181E+03 0.258E+03   0.145E+02 0.204E+03 -.228E+03   -.280E+01 -.231E+02 -.302E+02   -.750E-02 -.411E-01 -.319E+00
   -.116E+02 0.181E+03 0.258E+03   0.145E+02 -.204E+03 -.228E+03   -.280E+01 0.231E+02 -.302E+02   -.750E-02 0.411E-01 -.319E+00
   0.161E+03 0.100E+03 0.298E+03   -.185E+03 -.106E+03 -.268E+03   0.239E+02 0.571E+01 -.295E+02   -.143E+00 0.460E-01 0.131E+00
   0.161E+03 -.100E+03 0.298E+03   -.185E+03 0.106E+03 -.268E+03   0.239E+02 -.571E+01 -.295E+02   -.143E+00 -.460E-01 0.131E+00
   0.141E+02 -.297E-11 -.830E+03   -.401E+02 0.157E-12 0.806E+03   0.259E+02 0.000E+00 0.248E+02   0.126E+00 0.363E-12 -.190E-01
   0.424E+02 0.977E-12 -.816E+03   -.145E+02 -.167E-12 0.825E+03   -.277E+02 0.000E+00 -.874E+01   -.223E-02 -.419E-12 -.129E-01
   -.477E+02 -.269E-12 -.824E+03   0.245E+02 -.133E-12 0.795E+03   0.235E+02 0.000E+00 0.288E+02   0.199E-02 -.247E-12 -.339E-02
   -.325E+02 0.577E+02 0.255E+03   0.952E+01 -.453E+02 -.227E+03   0.231E+02 -.125E+02 -.289E+02   -.531E-01 0.644E-01 -.865E-01
   -.325E+02 -.577E+02 0.255E+03   0.952E+01 0.453E+02 -.227E+03   0.231E+02 0.125E+02 -.289E+02   -.531E-01 -.644E-01 -.865E-01
   0.297E+02 0.382E+02 -.794E+03   -.173E+02 -.572E+02 0.767E+03   -.124E+02 0.189E+02 0.271E+02   -.185E-02 0.209E-01 -.174E-01
   0.297E+02 -.382E+02 -.794E+03   -.173E+02 0.572E+02 0.767E+03   -.124E+02 -.189E+02 0.271E+02   -.185E-02 -.209E-01 -.174E-01
   0.257E+02 -.392E+02 -.824E+03   -.149E+02 0.724E+02 0.820E+03   -.110E+02 -.332E+02 0.412E+01   -.669E-01 0.115E+00 -.225E-01
   0.257E+02 0.392E+02 -.824E+03   -.149E+02 -.724E+02 0.820E+03   -.110E+02 0.332E+02 0.412E+01   -.669E-01 -.115E+00 -.225E-01
   -.227E+01 0.569E+02 0.302E+03   -.141E+01 -.328E+02 -.277E+03   0.346E+01 -.239E+02 -.255E+02   0.104E+00 0.868E-01 -.560E-01
   -.227E+01 -.569E+02 0.302E+03   -.141E+01 0.328E+02 -.277E+03   0.346E+01 0.239E+02 -.255E+02   0.104E+00 -.868E-01 -.560E-01
   0.573E+02 -.569E-13 -.325E+03   -.250E+02 -.386E-12 0.305E+03   -.322E+02 0.000E+00 0.206E+02   -.197E-02 -.206E-12 -.339E-01
   0.234E+02 -.292E-13 0.876E+01   -.230E+02 0.927E-13 -.152E+02   -.407E+00 0.000E+00 0.661E+01   -.343E-02 0.716E-13 -.265E-01
   0.839E+02 0.264E-12 -.103E+03   -.920E+02 0.548E-13 0.105E+03   0.778E+01 0.000E+00 -.222E+01   -.136E-01 0.898E-13 -.202E-01
   0.489E+02 0.459E+02 0.392E+02   -.545E+02 -.488E+02 -.420E+02   0.558E+01 0.297E+01 0.285E+01   0.664E-02 -.488E-02 -.194E-01
   0.489E+02 -.459E+02 0.392E+02   -.545E+02 0.488E+02 -.420E+02   0.558E+01 -.297E+01 0.285E+01   0.664E-02 0.488E-02 -.194E-01
   -.359E+02 0.819E+02 -.354E+02   0.409E+02 -.880E+02 0.381E+02   -.494E+01 0.611E+01 -.279E+01   0.167E-02 -.191E-02 -.209E-01
   -.359E+02 -.819E+02 -.354E+02   0.409E+02 0.880E+02 0.381E+02   -.494E+01 -.611E+01 -.279E+01   0.167E-02 0.191E-02 -.209E-01
   -.445E+02 -.305E+02 -.489E+02   0.481E+02 0.316E+02 0.445E+02   -.358E+01 -.121E+01 0.443E+01   0.218E-03 0.224E-02 -.720E-02
   -.445E+02 0.305E+02 -.489E+02   0.481E+02 -.316E+02 0.445E+02   -.358E+01 0.121E+01 0.443E+01   0.218E-03 -.224E-02 -.720E-02
   0.287E+02 -.475E+02 -.994E+02   -.353E+02 0.514E+02 0.979E+02   0.644E+01 -.401E+01 0.161E+01   0.751E-04 0.239E-02 -.586E-02
   0.287E+02 0.475E+02 -.994E+02   -.353E+02 -.514E+02 0.979E+02   0.644E+01 0.401E+01 0.161E+01   0.751E-04 -.239E-02 -.586E-02
   -.742E+02 0.443E+02 -.968E+02   0.810E+02 -.486E+02 0.967E+02   -.677E+01 0.429E+01 0.849E-01   -.516E-03 0.356E-02 -.888E-02
   -.742E+02 -.443E+02 -.968E+02   0.810E+02 0.486E+02 0.967E+02   -.677E+01 -.429E+01 0.849E-01   -.516E-03 -.356E-02 -.888E-02
   0.241E+02 0.521E+02 -.107E+03   -.300E+02 -.572E+02 0.106E+03   0.606E+01 0.507E+01 0.471E+00   0.489E-02 0.510E-02 -.105E-01
   0.241E+02 -.521E+02 -.107E+03   -.300E+02 0.572E+02 0.106E+03   0.606E+01 -.507E+01 0.471E+00   0.489E-02 -.510E-02 -.105E-01
   -.143E+01 0.770E+02 0.300E+01   0.198E+01 -.844E+02 -.159E+01   -.507E+00 0.755E+01 -.138E+01   -.432E-02 -.114E-02 -.217E-01
   -.143E+01 -.770E+02 0.300E+01   0.198E+01 0.844E+02 -.159E+01   -.507E+00 -.755E+01 -.138E+01   -.432E-02 0.114E-02 -.217E-01
   -.215E+02 -.335E+02 -.596E+02   0.237E+02 0.375E+02 0.663E+02   -.210E+01 -.402E+01 -.692E+01   -.297E-02 -.171E-02 -.164E-01
   -.215E+02 0.335E+02 -.596E+02   0.237E+02 -.375E+02 0.663E+02   -.210E+01 0.402E+01 -.692E+01   -.297E-02 0.171E-02 -.164E-01
   0.412E+02 0.162E-12 -.737E+01   -.457E+02 0.305E-12 0.143E+02   0.447E+01 0.000E+00 -.684E+01   -.856E-02 0.723E-13 -.198E-01
   -.732E+02 -.354E-12 0.558E+02   0.808E+02 0.413E-12 -.536E+02   -.778E+01 0.000E+00 -.210E+01   -.335E-02 0.651E-13 -.139E-01
   0.482E+01 0.283E-12 -.221E+03   -.542E+01 0.166E-13 0.230E+03   0.572E+00 0.000E+00 -.831E+01   0.138E-01 0.607E-13 0.119E-01
   -.743E+02 0.319E-12 -.117E+03   0.815E+02 0.283E-13 0.116E+03   -.716E+01 0.000E+00 0.190E+01   0.949E-02 0.819E-13 -.452E-02
   0.349E+02 -.593E-13 -.155E+03   -.361E+02 -.432E-13 0.163E+03   0.109E+01 0.000E+00 -.833E+01   -.461E-03 -.454E-13 -.518E-02
   0.129E+02 -.637E-13 -.216E+03   -.150E+02 -.155E-13 0.224E+03   0.216E+01 0.000E+00 -.800E+01   0.819E-04 -.586E-13 0.236E-02
   0.101E+03 -.220E-12 -.135E+03   -.109E+03 -.272E-13 0.135E+03   0.832E+01 0.000E+00 -.161E+00   -.897E-03 -.680E-13 -.207E-02
   -.937E+02 -.425E-12 -.132E+03   0.101E+03 -.202E-13 0.132E+03   -.802E+01 0.000E+00 0.712E+00   0.894E-03 -.447E-13 -.746E-03
   -.714E+02 -.599E+00 0.541E+02   0.792E+02 0.202E+01 -.556E+02   -.783E+01 -.142E+01 0.129E+01   -.144E-01 0.934E-02 -.773E-02
   -.714E+02 0.599E+00 0.541E+02   0.792E+02 -.202E+01 -.556E+02   -.783E+01 0.142E+01 0.129E+01   -.144E-01 -.934E-02 -.773E-02
   0.602E+01 0.597E+02 0.119E+03   -.770E+01 -.652E+02 -.123E+03   0.164E+01 0.545E+01 0.490E+01   -.836E-02 0.140E-01 -.890E-02
   0.602E+01 -.597E+02 0.119E+03   -.770E+01 0.652E+02 -.123E+03   0.164E+01 -.545E+01 0.490E+01   -.836E-02 -.140E-01 -.890E-02
   0.417E+02 0.218E+02 -.213E+03   -.454E+02 -.241E+02 0.220E+03   0.376E+01 0.224E+01 -.721E+01   -.161E-03 0.385E-02 0.104E-03
   0.417E+02 -.218E+02 -.213E+03   -.454E+02 0.241E+02 0.220E+03   0.376E+01 -.224E+01 -.721E+01   -.161E-03 -.385E-02 0.104E-03
   -.634E+01 -.475E+02 -.138E+03   0.772E+01 0.543E+02 0.139E+03   -.164E+01 -.684E+01 -.279E+00   -.296E-03 0.208E-02 -.231E-02
   -.634E+01 0.475E+02 -.138E+03   0.772E+01 -.543E+02 0.139E+03   -.164E+01 0.684E+01 -.279E+00   -.296E-03 -.208E-02 -.231E-02
   0.749E+02 0.278E+02 -.155E+03   -.821E+02 -.308E+02 0.157E+03   0.727E+01 0.300E+01 -.189E+01   -.139E-01 0.894E-02 0.159E-03
   0.749E+02 -.278E+02 -.155E+03   -.821E+02 0.308E+02 0.157E+03   0.727E+01 -.300E+01 -.189E+01   -.139E-01 -.894E-02 0.159E-03
   -.427E+02 0.574E+02 -.154E+03   0.474E+02 -.630E+02 0.155E+03   -.464E+01 0.560E+01 -.114E+01   -.628E-02 0.154E-01 0.442E-03
   -.427E+02 -.574E+02 -.154E+03   0.474E+02 0.630E+02 0.155E+03   -.464E+01 -.560E+01 -.114E+01   -.628E-02 -.154E-01 0.442E-03
   -.287E+02 0.819E+02 0.690E+02   0.326E+02 -.895E+02 -.697E+02   -.377E+01 0.732E+01 0.562E+00   0.117E-01 0.113E-01 -.685E-02
   -.287E+02 -.819E+02 0.690E+02   0.326E+02 0.895E+02 -.697E+02   -.377E+01 -.732E+01 0.562E+00   0.117E-01 -.113E-01 -.685E-02
   0.195E+02 0.125E+02 0.121E+03   -.234E+02 -.122E+02 -.126E+03   0.386E+01 -.368E+00 0.531E+01   0.387E-01 0.196E-01 0.484E-02
   0.195E+02 -.125E+02 0.121E+03   -.234E+02 0.122E+02 -.126E+03   0.386E+01 0.368E+00 0.531E+01   0.387E-01 -.196E-01 0.484E-02
   0.125E+02 0.159E-12 -.335E+02   -.141E+02 -.958E-13 0.382E+02   0.145E+01 0.000E+00 -.446E+01   0.104E-02 -.287E-13 -.501E-02
   0.743E+02 0.743E-13 -.135E+02   -.814E+02 -.638E-13 0.100E+02   0.707E+01 0.000E+00 0.356E+01   -.358E-03 -.341E-13 -.530E-02
 -----------------------------------------------------------------------------------------------
   0.424E+02 0.377E-10 -.234E+03   -.104E-11 -.158E-12 0.311E-11   -.421E+02 0.000E+00 0.239E+03   -.317E+00 -.112E-11 -.527E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19382      8.02780      1.14191        -0.008780      0.000000      0.155611
      4.89581      8.02780      5.52802        -0.105884      0.000000      0.086306
      5.38759     12.99799      4.16204         0.015290      0.007040     -0.032479
      5.38759      3.05761      4.16204         0.015290     -0.007040     -0.032479
      0.62777      0.00000      5.15896         0.196998      0.000000      0.027108
      2.87316      0.00000      0.43596         0.025348      0.000000     -0.033682
      2.68405      5.40865      1.46112         0.129343      0.091818     -0.044627
      2.68405     10.64695      1.46112         0.129343     -0.091818     -0.044627
      9.28460     11.86798      2.97437         0.034173     -0.044326      0.285037
      9.28460      4.18762      2.97437         0.034173      0.044326      0.285037
      1.09810     11.82361      8.62754         0.033577      0.045349      0.041832
      1.09810      4.23199      8.62754         0.033577     -0.045349      0.041832
      7.92385      0.00000      9.01019         0.160344      0.000000     -0.107231
      3.18240      8.02780      9.25485         0.142913      0.000000     -0.106553
      5.66188     12.31215      8.21415         0.132086      0.176554      0.127136
      5.66188      3.74345      8.21415         0.132086     -0.176554      0.127136
      8.39893     13.30943      7.24418         0.250150      0.316924     -0.570905
      8.39893      2.74617      7.24418         0.250150     -0.316924     -0.570905
      3.60112     10.80703      7.64977        -0.175819     -0.357918      0.236576
      3.60112      5.24857      7.64977        -0.175819      0.357918      0.236576
      9.14876      5.37466      0.58099         0.048666      0.126819      0.346422
      9.14876     10.68094      0.58099         0.048666     -0.126819      0.346422
      4.77633      2.89076      0.79462         0.395616      0.100304     -0.517441
      4.77633     13.16484      0.79462         0.395616     -0.100304     -0.517441
      1.69724      8.02780      5.30133        -0.077078      0.000000     -0.017590
      8.14649      8.02780      9.50874        -0.061851      0.000000      0.131348
      3.03913     14.12190      6.41913         0.046753      0.037589      0.138778
      3.03913      1.93370      6.41913         0.046753     -0.037589      0.138778
      6.68555      0.00000      4.70172         0.209477      0.000000     -0.334729
      0.19105      0.00000      2.19028        -0.132494      0.000000     -0.065966
      5.56518      6.10949      3.40212        -0.041444     -0.028309      0.001292
      5.56518      9.94611      3.40212        -0.041444      0.028309      0.001292
      3.77762     11.69953      8.85649        -0.077883      0.105725      0.113002
      3.77762      4.35607      8.85649        -0.077883     -0.105725      0.113002
      8.83644     12.09465      8.02569         0.032743     -0.034039      0.054366
      8.83644      3.96095      8.02569         0.032743      0.034039      0.054366
      6.91916     13.26359      7.07240        -0.006756     -0.227454      0.006017
      6.91916      2.79201      7.07240        -0.006756      0.227454      0.006017
      8.67563     14.50549      8.16757         0.059029      0.116497      0.146781
      8.67563      1.55011      8.16757         0.059029     -0.116497      0.146781
      3.98609      9.40761      8.05591        -0.066842      0.071098     -0.065524
      3.98609      6.64799      8.05591        -0.066842     -0.071098     -0.065524
      2.16189     10.82651      7.27660         0.185885      0.140507     -0.184062
      2.16189      5.22909      7.27660         0.185885     -0.140507     -0.184062
      9.12625     13.47615      6.00521        -0.231651     -0.028919      0.514995
      9.12625      2.57945      6.00521        -0.231651      0.028919      0.514995
      4.56319     11.25689      6.63550        -0.026886      0.036746     -0.105661
      4.56319      4.79871      6.63550        -0.026886     -0.036746     -0.105661
      1.41537      8.02780      8.27739         0.296300      0.000000     -0.315149
      8.10335     10.94278      4.56321        -0.029117      0.035159     -0.018402
      8.10335      5.11282      4.56321        -0.029117     -0.035159     -0.018402
      1.61161     13.75148      8.91942        -0.013001      0.056333     -0.034606
      1.61161      2.30412      8.91942        -0.013001     -0.056333     -0.034606
      6.36127     10.54715      8.95779        -0.064469     -0.009357      0.037887
      6.36127      5.50845      8.95779        -0.064469      0.009357      0.037887
      1.28192     10.93378      4.25281         0.086491     -0.061046      0.064272
      1.28192      5.12182      4.25281         0.086491      0.061046      0.064272
      3.17614      8.02780      2.28103         0.033328      0.000000     -0.031415
      4.71079      4.28146      0.28975        -0.047747     -0.099046      0.196731
      4.71079     11.77414      0.28975        -0.047747      0.099046      0.196731
      9.20310      3.89728      0.92259         0.133677      0.039004      0.046223
      9.20310     12.15832      0.92259         0.133677     -0.039004      0.046223
      0.69515      5.75730     -0.24178         0.234010      0.020472     -0.176849
      0.69515     10.29830     -0.24178         0.234010     -0.020472     -0.176849
      7.87916      5.77021     -0.01798        -0.242614     -0.042535     -0.150122
      7.87916     10.28539     -0.01798        -0.242614      0.042535     -0.150122
      4.39425      1.95780     -0.28845        -0.140152     -0.009183      0.260479
      4.39425     14.09780     -0.28845        -0.140152      0.009183      0.260479
      6.16977      2.57692      1.23167        -0.200492     -0.017852      0.212412
      6.16977     13.47868      1.23167        -0.200492      0.017852      0.212412
      9.28003      6.02061      1.99588         0.053011     -0.239068     -0.107438
      9.28003     10.03499      1.99588         0.053011      0.239068     -0.107438
      3.84794      2.72397      1.98852        -0.286351     -0.028005      0.218282
      3.84794     13.33163      1.98852        -0.286351      0.028005      0.218282
      5.05378      8.02780     10.41485        -0.074687      0.000000     -0.068909
      6.30362      0.00000     10.04049         0.203088      0.000000      0.050625
     -0.30424      0.00000     10.65683         0.330975      0.000000      0.085647
      1.18569      2.64473      3.31106         0.090251     -0.033390     -0.440551
      1.18569     13.41087      3.31106         0.090251      0.033390     -0.440551
      6.05641     13.39295      9.95695        -0.023055     -0.030692     -0.209447
      6.05641      2.66265      9.95695        -0.023055      0.030692     -0.209447
      0.91391     10.59438     10.25163        -0.284352      0.041203     -0.014629
      0.91391      5.46122     10.25163        -0.284352     -0.041203     -0.014629
      7.92922      2.62175      3.06640        -0.061656      0.304499      0.092625
      7.92922     13.43385      3.06640        -0.061656     -0.304499      0.092625
      5.35491      0.00000      7.31572         0.126953      0.000000     -0.206967
      1.46201      8.02780      7.25719         0.015942      0.000000      0.168813
      0.47226      8.02780      8.53713        -0.283729      0.000000      0.216139
      7.29716     10.49056      4.15321        -0.038049      0.084579     -0.032337
      7.29716      5.56504      4.15321        -0.038049     -0.084579     -0.032337
      8.66518     10.21594      4.88182         0.060506     -0.007485     -0.077118
      8.66518      5.83966      4.88182         0.060506      0.007485     -0.077118
      2.22805     13.96424      8.10476         0.037690     -0.041583     -0.007818
      2.22805      2.09136      8.10476         0.037690      0.041583     -0.007818
      0.79138     14.26185      8.70115        -0.095950     -0.089024      0.028029
      0.79138      1.79375      8.70115        -0.095950      0.089024      0.028029
      7.18451     10.00757      8.94189        -0.035488      0.065331     -0.042812
      7.18451      6.04803      8.94189        -0.035488     -0.065331     -0.042812
      5.61547      9.90204      8.89320         0.188005      0.014284      0.023499
      5.61547      6.15356      8.89320         0.188005     -0.014284      0.023499
      1.34891      9.96440      4.45694         0.014230      0.156649     -0.018151
      1.34891      6.09120      4.45694         0.014230     -0.156649     -0.018151
      1.53026     11.38963      5.08104         0.017075     -0.012016     -0.182420
      1.53026      4.66597      5.08104         0.017075      0.012016     -0.182420
      2.66801      8.02780      3.11499        -0.052043      0.000000      0.058469
      4.11685      8.02780      2.56617        -0.146322      0.000000     -0.004279
      5.00727      8.02780     11.38869        -0.031348      0.000000     -0.045149
      6.02523      8.02780     10.17285        -0.056093      0.000000      0.035611
      5.21086      0.00000      8.26939        -0.000741      0.000000      0.099906
     -0.53744      0.00000     11.60740         0.088603      0.000000     -0.359784
      5.33549      0.00000     10.03774         0.056372      0.000000      0.183516
      0.68125      0.00000     10.59247        -0.678508      0.000000      0.015991
      2.14126      2.81759      3.14513        -0.064717      0.043248     -0.172780
      2.14126     13.23801      3.14513        -0.064717     -0.043248     -0.172780
      0.98138      1.91857      2.65607        -0.077546      0.004541      0.291748
      0.98138     14.13703      2.65607        -0.077546     -0.004541      0.291748
      5.62116     13.15495     10.79227         0.010909     -0.075906     -0.067817
      5.62116      2.90065     10.79227         0.010909      0.075906     -0.067817
      6.27665     14.37507     10.01010        -0.225138     -0.097397      0.088029
      6.27665      1.68053     10.01010        -0.225138      0.097397      0.088029
      0.03228     10.22011     10.47808         0.095968      0.018568     -0.152319
      0.03228      5.83549     10.47808         0.095968     -0.018568     -0.152319
      1.53406      9.82467     10.39639         0.097916      0.024659      0.012227
      1.53406      6.23093     10.39639         0.097916     -0.024659      0.012227
      8.37446      1.75783      2.99192         0.080107     -0.253219     -0.152187
      8.37446     14.29777      2.99192         0.080107      0.253219     -0.152187
      7.32257      2.66344      2.24353        -0.056538     -0.068854     -0.013713
      7.32257     13.39216      2.24353        -0.056538      0.068854     -0.013713
      6.27740      0.00000      5.94354        -0.074257      0.000000      0.274707
      4.46020      0.00000      6.89163        -0.001715      0.000000      0.122685
 -----------------------------------------------------------------------------------
    total drift:                               -0.006005      0.000000      0.033433


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.8768658505 eV

  energy  without entropy=     -666.8197645127  energy(sigma->0) =     -666.84831518
 
 d Force = 0.3695439E-01[-0.187E-01, 0.926E-01]  d Energy = 0.3676581E-01 0.189E-03
 d Force = 0.7490028E+02[ 0.754E+02, 0.744E+02]  d Ewald  = 0.7490054E+02-0.259E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1996433E-01  (-0.3224325E+01)
 number of electron     560.0000003 magnetization 
 augmentation part       34.5942783 magnetization 

  free energy =  -0.658653214380E+03  energy without entropy=  -0.658598941341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1077155E+00  (-0.1086962E+00)
 number of electron     560.0000002 magnetization 
 augmentation part       34.4343682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3196
  0.3196

  free energy =  -0.658760929907E+03  energy without entropy=  -0.658695694360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6169060E-01  (-0.2584836E+00)
 number of electron     560.0000003 magnetization 
 augmentation part       34.7463401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5155
  0.9081  0.1230

  free energy =  -0.658822620506E+03  energy without entropy=  -0.658792091169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2430441E-01  (-0.8320489E-01)
 number of electron     560.0000004 magnetization 
 augmentation part       34.4704258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3780
  0.9374  0.0982  0.0982

  free energy =  -0.658798316092E+03  energy without entropy=  -0.658730671230E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.7033018E-01  (-0.2289524E-01)
 number of electron     560.0000003 magnetization 
 augmentation part       34.6255853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6027
  1.0950  1.0950  0.1370  0.0836

  free energy =  -0.658727985916E+03  energy without entropy=  -0.658676835386E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4486055E-03  (-0.2837254E-01)
 number of electron     560.0000002 magnetization 
 augmentation part       34.5279499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6764
  1.6235  1.0713  0.4614  0.1423  0.0833

  free energy =  -0.658727537311E+03  energy without entropy=  -0.658665450322E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.8922229E-02  (-0.2690077E-02)
 number of electron     560.0000002 magnetization 
 augmentation part       34.5704228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7303
  1.9834  1.0604  0.6520  0.4607  0.1418  0.0833

  free energy =  -0.658718615081E+03  energy without entropy=  -0.658662809801E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1403580E-02  (-0.1216403E-02)
 number of electron     560.0000003 magnetization 
 augmentation part       34.5860887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.1979  1.0032  1.0032  0.6566  0.5203  0.1418  0.0833

  free energy =  -0.658717211501E+03  energy without entropy=  -0.658663004293E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.5489439E-04  (-0.5455848E-04)
 number of electron     560.0000003 magnetization 
 augmentation part       34.5860887 magnetization 

  free energy =  -0.658717266396E+03  energy without entropy=  -0.658662224841E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3610       2 -39.2995       3 -38.5783       4 -38.5783       5 -39.1754
       6 -37.7743       7 -37.4696       8 -37.4696       9 -42.1209      10 -42.1209
      11 -44.8613      12 -44.8613      13 -45.0653      14 -44.6399      15 -44.7543
      16 -44.7543      17 -99.8117      18 -99.8117      19-100.2382      20-100.2382
      21 -96.2040      22 -96.2040      23 -96.2761      24 -96.2761      25 -97.4174
      26 -98.4687      27 -97.0185      28 -97.0185      29 -98.6579      30 -96.4242
      31 -96.1191      32 -96.1191      33 -79.7386      34 -79.7386      35 -79.5516
      36 -79.5516      37 -79.5778      38 -79.5778      39 -79.7420      40 -79.7420
      41 -79.9853      42 -79.9853      43 -80.0015      44 -80.0015      45 -78.8815
      46 -78.8815      47 -79.6168      48 -79.6168      49 -79.7743      50 -78.3566
      51 -78.3566      52 -79.9093      53 -79.9093      54 -80.3649      55 -80.3649
      56 -78.7855      57 -78.7855      58 -77.7302      59 -75.9041      60 -75.9041
      61 -76.1310      62 -76.1310      63 -75.8302      64 -75.8302      65 -75.8452
      66 -75.8452      67 -75.9129      68 -75.9129      69 -76.1289      70 -76.1289
      71 -75.9687      72 -75.9687      73 -76.1620      74 -76.1620      75 -80.7840
      76 -79.7385      77 -81.8196      78 -78.3520      79 -78.3520      80 -80.8440
      81 -80.8440      82 -81.1521      83 -81.1521      84 -77.7984      85 -77.7984
      86 -79.4410      87 -42.4747      88 -43.3293      89 -41.2566      90 -41.2566
      91 -42.5027      92 -42.5027      93 -42.2401      94 -42.2401      95 -43.5596
      96 -43.5596      97 -43.8239      98 -43.8239      99 -43.9244     100 -43.9244
     101 -42.1470     102 -42.1470     103 -42.6389     104 -42.6389     105 -41.7780
     106 -41.4613     107 -44.5800     108 -43.9090     109 -43.8626     110 -45.5567
     111 -44.6471     112 -45.4932     113 -41.9463     114 -41.9463     115 -41.6087
     116 -41.6087     117 -44.8627     118 -44.8627     119 -43.8786     120 -43.8786
     121 -44.7021     122 -44.7021     123 -44.2040     124 -44.2040     125 -41.7032
     126 -41.7032     127 -40.3857     128 -40.3857     129 -41.9880     130 -42.6412
 
 
 
 E-fermi :  -2.1256     XC(G=0):  -4.2247     alpha+bet : -3.1975

 Fermi energy:        -2.1256394499

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0260      2.00000
      2     -31.8814      2.00000
      3     -31.2940      2.00000
      4     -31.2940      2.00000
      5     -30.4928      2.00000
      6     -30.2053      2.00000
      7     -30.2045      2.00000
      8     -30.0794      2.00000
      9     -28.7267      2.00000
     10     -28.7185      2.00000
     11     -28.1422      2.00000
     12     -28.1373      2.00000
     13     -26.3860      2.00000
     14     -25.6592      2.00000
     15     -25.6561      2.00000
     16     -25.5192      2.00000
     17     -25.4459      2.00000
     18     -25.3312      2.00000
     19     -25.0433      2.00000
     20     -25.0240      2.00000
     21     -24.7312      2.00000
     22     -24.7283      2.00000
     23     -24.6873      2.00000
     24     -24.6854      2.00000
     25     -24.6630      2.00000
     26     -24.6616      2.00000
     27     -24.5399      2.00000
     28     -24.5078      2.00000
     29     -24.4968      2.00000
     30     -24.4327      2.00000
     31     -24.2300      2.00000
     32     -24.2113      2.00000
     33     -24.1879      2.00000
     34     -24.1879      2.00000
     35     -24.1114      2.00000
     36     -24.1088      2.00000
     37     -23.9618      2.00000
     38     -23.9587      2.00000
     39     -23.8990      2.00000
     40     -23.8542      2.00000
     41     -23.7177      2.00000
     42     -23.4604      2.00000
     43     -23.4573      2.00000
     44     -22.9938      2.00000
     45     -22.9922      2.00000
     46     -22.9692      2.00000
     47     -22.9662      2.00000
     48     -22.4689      2.00000
     49     -22.4383      2.00000
     50     -22.4358      2.00000
     51     -20.7404      2.00000
     52     -20.7376      2.00000
     53     -20.5613      2.00000
     54     -20.5572      2.00000
     55     -20.4896      2.00000
     56     -20.4896      2.00000
     57     -20.4672      2.00000
     58     -20.4668      2.00000
     59     -20.4162      2.00000
     60     -20.4121      2.00000
     61     -20.0918      2.00000
     62     -20.0878      2.00000
     63     -18.8074      2.00000
     64     -17.9671      2.00000
     65     -17.0272      2.00000
     66     -16.6494      2.00000
     67     -16.5759      2.00000
     68     -16.1098      2.00000
     69     -15.9870      2.00000
     70     -15.9036      2.00000
     71     -15.5775      2.00000
     72     -15.3999      2.00000
     73     -15.3381      2.00000
     74     -15.3218      2.00000
     75     -15.3088      2.00000
     76     -15.2737      2.00000
     77     -14.8155      2.00000
     78     -14.8125      2.00000
     79     -14.7824      2.00000
     80     -14.7804      2.00000
     81     -14.7632      2.00000
     82     -14.7552      2.00000
     83     -14.4429      2.00000
     84     -14.3485      2.00000
     85     -14.2098      2.00000
     86     -14.1959      2.00000
     87     -14.0739      2.00000
     88     -14.0706      2.00000
     89     -13.9573      2.00000
     90     -13.9529      2.00000
     91     -13.7959      2.00000
     92     -13.7931      2.00000
     93     -13.7289      2.00000
     94     -13.7065      2.00000
     95     -13.6669      2.00000
     96     -13.6665      2.00000
     97     -13.6325      2.00000
     98     -13.5941      2.00000
     99     -13.5162      2.00000
    100     -13.5144      2.00000
    101     -13.3040      2.00000
    102     -13.2926      2.00000
    103     -13.2482      2.00000
    104     -13.2282      2.00000
    105     -12.9958      2.00000
    106     -12.9566      2.00000
    107     -12.3278      2.00000
    108     -12.2472      2.00000
    109     -12.2036      2.00000
    110     -12.1481      2.00000
    111     -12.1327      2.00000
    112     -12.1116      2.00000
    113     -11.8734      2.00000
    114     -11.7655      2.00000
    115     -11.7568      2.00000
    116     -11.7438      2.00000
    117     -11.5885      2.00000
    118     -11.5671      2.00000
    119     -11.5138      2.00000
    120     -11.4074      2.00000
    121     -11.3975      2.00000
    122     -11.2811      2.00000
    123     -11.2064      2.00000
    124     -11.0578      2.00000
    125     -11.0299      2.00000
    126     -10.9956      2.00000
    127     -10.8492      2.00000
    128     -10.8470      2.00000
    129     -10.8262      2.00000
    130     -10.8001      2.00000
    131     -10.7897      2.00000
    132     -10.7439      2.00000
    133     -10.4977      2.00000
    134     -10.4931      2.00000
    135     -10.4646      2.00000
    136     -10.4191      2.00000
    137     -10.2907      2.00000
    138     -10.2416      2.00000
    139     -10.0787      2.00000
    140     -10.0687      2.00000
    141     -10.0579      2.00000
    142     -10.0578      2.00000
    143      -9.9295      2.00000
    144      -9.7489      2.00000
    145      -9.7350      2.00000
    146      -9.7073      2.00000
    147      -9.5953      2.00000
    148      -9.5644      2.00000
    149      -9.1843      2.00000
    150      -9.1757      2.00000
    151      -8.7659      2.00000
    152      -8.7085      2.00000
    153      -8.7062      2.00000
    154      -8.6438      2.00000
    155      -8.5571      2.00000
    156      -8.5362      2.00000
    157      -8.5070      2.00000
    158      -8.4618      2.00000
    159      -8.4437      2.00000
    160      -8.3260      2.00000
    161      -8.3108      2.00000
    162      -8.2786      2.00000
    163      -8.2651      2.00000
    164      -8.2571      2.00000
    165      -8.1493      2.00000
    166      -8.1162      2.00000
    167      -8.0582      2.00000
    168      -8.0100      2.00000
    169      -7.9891      2.00000
    170      -7.9872      2.00000
    171      -7.9701      2.00000
    172      -7.9293      2.00000
    173      -7.8817      2.00000
    174      -7.8142      2.00000
    175      -7.7953      2.00000
    176      -7.7911      2.00000
    177      -7.7534      2.00000
    178      -7.7438      2.00000
    179      -7.6939      2.00000
    180      -7.6858      2.00000
    181      -7.6740      2.00000
    182      -7.6276      2.00000
    183      -7.5745      2.00000
    184      -7.5061      2.00000
    185      -7.4683      2.00000
    186      -7.4661      2.00000
    187      -7.4301      2.00000
    188      -7.3940      2.00000
    189      -7.3762      2.00000
    190      -7.3612      2.00000
    191      -7.3432      2.00000
    192      -7.2527      2.00000
    193      -7.2522      2.00000
    194      -7.2336      2.00000
    195      -7.2270      2.00000
    196      -7.1821      2.00000
    197      -7.1614      2.00000
    198      -7.1127      2.00000
    199      -7.0415      2.00000
    200      -6.7872      2.00000
    201      -6.6948      2.00000
    202      -6.6948      2.00000
    203      -6.6111      2.00000
    204      -6.5274      2.00000
    205      -6.5086      2.00000
    206      -6.4430      2.00000
    207      -6.4325      2.00000
    208      -6.3141      2.00000
    209      -6.3094      2.00000
    210      -6.2677      2.00000
    211      -6.2094      2.00000
    212      -6.2015      2.00000
    213      -6.1265      2.00000
    214      -6.0772      2.00000
    215      -5.9986      2.00000
    216      -5.9959      2.00000
    217      -5.9914      2.00000
    218      -5.9188      2.00000
    219      -5.8990      2.00000
    220      -5.8059      2.00000
    221      -5.7731      2.00000
    222      -5.7278      2.00000
    223      -5.6946      2.00000
    224      -5.6875      2.00000
    225      -5.6032      2.00000
    226      -5.4062      2.00000
    227      -5.3787      2.00000
    228      -5.2725      2.00000
    229      -5.2173      2.00000
    230      -5.1863      2.00000
    231      -5.0747      2.00000
    232      -5.0482      2.00000
    233      -5.0169      2.00000
    234      -4.9740      2.00000
    235      -4.9296      2.00000
    236      -4.9259      2.00000
    237      -4.9134      2.00000
    238      -4.8197      2.00000
    239      -4.6678      2.00000
    240      -4.6312      2.00000
    241      -4.6225      2.00000
    242      -4.6100      2.00000
    243      -4.5585      2.00000
    244      -4.5408      2.00000
    245      -4.4359      2.00000
    246      -4.4140      2.00000
    247      -4.3887      2.00000
    248      -4.3488      2.00000
    249      -4.3401      2.00000
    250      -4.3248      2.00000
    251      -4.2874      2.00000
    252      -4.2547      2.00000
    253      -4.2053      2.00000
    254      -4.1993      2.00000
    255      -4.1756      2.00000
    256      -4.1604      2.00000
    257      -4.1589      2.00000
    258      -4.1318      2.00000
    259      -4.0668      2.00000
    260      -4.0426      2.00000
    261      -3.9783      2.00000
    262      -3.9564      2.00000
    263      -3.9155      2.00000
    264      -3.8594      2.00000
    265      -3.8104      2.00000
    266      -3.8039      2.00000
    267      -3.7649      2.00000
    268      -3.6584      2.00000
    269      -2.6342      2.00000
    270      -2.5825      2.00000
    271      -2.4071      2.00000
    272      -2.4014      2.00000
    273      -2.3384      2.00000
    274      -2.3350      2.00000
    275      -2.2684      1.99995
    276      -2.2568      1.99979
    277      -2.2240      1.99458
    278      -2.2067      1.97816
    279      -2.1832      1.89632
    280      -2.1587      1.65018
    281      -2.1387      1.28768
    282      -1.2418      0.00000
    283      -0.4395      0.00000
    284      -0.1246      0.00000
    285       0.1348      0.00000
    286       0.3619      0.00000
    287       0.3843      0.00000
    288       0.5805      0.00000
    289       0.8462      0.00000
    290       1.1177      0.00000
    291       1.1337      0.00000
    292       1.2017      0.00000
    293       1.3358      0.00000
    294       1.5271      0.00000
    295       1.6951      0.00000
    296       1.8349      0.00000
    297       2.0076      0.00000
    298       2.0432      0.00000
    299       2.0870      0.00000
    300       2.1035      0.00000
    301       2.1883      0.00000
    302       2.2398      0.00000
    303       2.2606      0.00000
    304       2.3387      0.00000
    305       2.3483      0.00000
    306       2.4239      0.00000
    307       2.4495      0.00000
    308       2.4761      0.00000
    309       2.5563      0.00000
    310       2.5984      0.00000
    311       2.6255      0.00000
    312       2.6743      0.00000
    313       2.7674      0.00000
    314       2.8352      0.00000
    315       2.8358      0.00000
    316       2.9033      0.00000
    317       2.9526      0.00000
    318       3.0266      0.00000
    319       3.0452      0.00000
    320       3.0713      0.00000
    321       3.0870      0.00000
    322       3.1542      0.00000
    323       3.2307      0.00000
    324       3.2392      0.00000
    325       3.2812      0.00000
    326       3.3421      0.00000
    327       3.3519      0.00000
    328       3.3718      0.00000
    329       3.4299      0.00000
    330       3.4353      0.00000
    331       3.4977      0.00000
    332       3.5719      0.00000
    333       3.6180      0.00000
    334       3.6181      0.00000
    335       3.6485      0.00000
    336       3.6909      0.00000
    337       3.7211      0.00000
    338       3.7563      0.00000
    339       3.7755      0.00000
    340       3.8084      0.00000
    341       3.8603      0.00000
    342       3.8809      0.00000
    343       3.9118      0.00000
    344       3.9167      0.00000
    345       3.9722      0.00000
    346       3.9757      0.00000
    347       4.0132      0.00000
    348       4.0700      0.00000
    349       4.0971      0.00000
    350       4.1276      0.00000
    351       4.1673      0.00000
    352       4.1954      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0260      2.00000
      2     -31.8814      2.00000
      3     -31.2940      2.00000
      4     -31.2940      2.00000
      5     -30.4928      2.00000
      6     -30.2053      2.00000
      7     -30.2045      2.00000
      8     -30.0794      2.00000
      9     -28.7266      2.00000
     10     -28.7184      2.00000
     11     -28.1423      2.00000
     12     -28.1375      2.00000
     13     -26.3860      2.00000
     14     -25.6593      2.00000
     15     -25.6562      2.00000
     16     -25.5192      2.00000
     17     -25.4459      2.00000
     18     -25.3312      2.00000
     19     -25.0433      2.00000
     20     -25.0240      2.00000
     21     -24.7299      2.00000
     22     -24.7272      2.00000
     23     -24.6882      2.00000
     24     -24.6863      2.00000
     25     -24.6621      2.00000
     26     -24.6606      2.00000
     27     -24.5463      2.00000
     28     -24.5121      2.00000
     29     -24.4906      2.00000
     30     -24.4280      2.00000
     31     -24.2297      2.00000
     32     -24.2117      2.00000
     33     -24.1902      2.00000
     34     -24.1890      2.00000
     35     -24.1103      2.00000
     36     -24.1087      2.00000
     37     -23.9621      2.00000
     38     -23.9590      2.00000
     39     -23.8986      2.00000
     40     -23.8542      2.00000
     41     -23.7179      2.00000
     42     -23.4604      2.00000
     43     -23.4574      2.00000
     44     -22.9940      2.00000
     45     -22.9923      2.00000
     46     -22.9705      2.00000
     47     -22.9676      2.00000
     48     -22.4689      2.00000
     49     -22.4361      2.00000
     50     -22.4336      2.00000
     51     -20.7404      2.00000
     52     -20.7376      2.00000
     53     -20.5611      2.00000
     54     -20.5570      2.00000
     55     -20.4888      2.00000
     56     -20.4887      2.00000
     57     -20.4687      2.00000
     58     -20.4682      2.00000
     59     -20.4166      2.00000
     60     -20.4125      2.00000
     61     -20.0918      2.00000
     62     -20.0878      2.00000
     63     -18.8074      2.00000
     64     -17.9671      2.00000
     65     -17.0272      2.00000
     66     -16.6495      2.00000
     67     -16.5759      2.00000
     68     -16.1095      2.00000
     69     -15.9870      2.00000
     70     -15.9035      2.00000
     71     -15.5775      2.00000
     72     -15.3997      2.00000
     73     -15.3389      2.00000
     74     -15.3217      2.00000
     75     -15.3086      2.00000
     76     -15.2742      2.00000
     77     -14.8147      2.00000
     78     -14.8121      2.00000
     79     -14.7819      2.00000
     80     -14.7801      2.00000
     81     -14.7630      2.00000
     82     -14.7549      2.00000
     83     -14.4278      2.00000
     84     -14.3585      2.00000
     85     -14.2034      2.00000
     86     -14.1712      2.00000
     87     -14.1135      2.00000
     88     -14.0706      2.00000
     89     -13.9573      2.00000
     90     -13.9535      2.00000
     91     -13.7959      2.00000
     92     -13.7933      2.00000
     93     -13.7284      2.00000
     94     -13.7076      2.00000
     95     -13.6676      2.00000
     96     -13.6665      2.00000
     97     -13.6320      2.00000
     98     -13.5921      2.00000
     99     -13.5177      2.00000
    100     -13.5154      2.00000
    101     -13.3215      2.00000
    102     -13.3020      2.00000
    103     -13.2419      2.00000
    104     -13.2247      2.00000
    105     -12.9826      2.00000
    106     -12.9334      2.00000
    107     -12.3065      2.00000
    108     -12.2799      2.00000
    109     -12.2283      2.00000
    110     -12.1539      2.00000
    111     -12.1374      2.00000
    112     -12.1024      2.00000
    113     -11.8687      2.00000
    114     -11.7718      2.00000
    115     -11.7601      2.00000
    116     -11.7396      2.00000
    117     -11.5894      2.00000
    118     -11.5784      2.00000
    119     -11.5158      2.00000
    120     -11.3915      2.00000
    121     -11.3719      2.00000
    122     -11.2716      2.00000
    123     -11.2039      2.00000
    124     -11.0304      2.00000
    125     -10.9084      2.00000
    126     -10.8725      2.00000
    127     -10.8569      2.00000
    128     -10.8567      2.00000
    129     -10.8128      2.00000
    130     -10.7942      2.00000
    131     -10.7848      2.00000
    132     -10.7352      2.00000
    133     -10.7297      2.00000
    134     -10.6388      2.00000
    135     -10.4954      2.00000
    136     -10.4907      2.00000
    137     -10.3022      2.00000
    138     -10.2457      2.00000
    139     -10.0874      2.00000
    140     -10.0628      2.00000
    141     -10.0619      2.00000
    142     -10.0593      2.00000
    143      -9.9379      2.00000
    144      -9.7125      2.00000
    145      -9.6342      2.00000
    146      -9.6146      2.00000
    147      -9.6038      2.00000
    148      -9.5783      2.00000
    149      -9.1254      2.00000
    150      -9.1113      2.00000
    151      -8.8119      2.00000
    152      -8.7740      2.00000
    153      -8.7014      2.00000
    154      -8.6333      2.00000
    155      -8.6068      2.00000
    156      -8.5506      2.00000
    157      -8.5233      2.00000
    158      -8.5070      2.00000
    159      -8.4597      2.00000
    160      -8.3335      2.00000
    161      -8.2864      2.00000
    162      -8.2817      2.00000
    163      -8.2691      2.00000
    164      -8.2156      2.00000
    165      -8.1100      2.00000
    166      -8.0700      2.00000
    167      -8.0298      2.00000
    168      -8.0016      2.00000
    169      -7.9738      2.00000
    170      -7.9564      2.00000
    171      -7.9398      2.00000
    172      -7.9369      2.00000
    173      -7.8687      2.00000
    174      -7.8588      2.00000
    175      -7.8455      2.00000
    176      -7.7928      2.00000
    177      -7.7608      2.00000
    178      -7.7258      2.00000
    179      -7.7129      2.00000
    180      -7.6972      2.00000
    181      -7.6538      2.00000
    182      -7.6213      2.00000
    183      -7.5726      2.00000
    184      -7.4875      2.00000
    185      -7.4691      2.00000
    186      -7.4576      2.00000
    187      -7.4337      2.00000
    188      -7.4050      2.00000
    189      -7.3658      2.00000
    190      -7.3607      2.00000
    191      -7.3460      2.00000
    192      -7.2628      2.00000
    193      -7.2510      2.00000
    194      -7.2438      2.00000
    195      -7.2296      2.00000
    196      -7.1769      2.00000
    197      -7.1698      2.00000
    198      -7.1135      2.00000
    199      -7.0464      2.00000
    200      -6.7762      2.00000
    201      -6.7065      2.00000
    202      -6.7006      2.00000
    203      -6.5975      2.00000
    204      -6.5413      2.00000
    205      -6.5314      2.00000
    206      -6.4564      2.00000
    207      -6.4249      2.00000
    208      -6.3079      2.00000
    209      -6.2996      2.00000
    210      -6.2595      2.00000
    211      -6.2194      2.00000
    212      -6.2095      2.00000
    213      -6.1194      2.00000
    214      -6.0834      2.00000
    215      -5.9965      2.00000
    216      -5.9879      2.00000
    217      -5.9852      2.00000
    218      -5.9235      2.00000
    219      -5.8987      2.00000
    220      -5.7977      2.00000
    221      -5.7723      2.00000
    222      -5.7354      2.00000
    223      -5.6878      2.00000
    224      -5.6876      2.00000
    225      -5.6170      2.00000
    226      -5.4178      2.00000
    227      -5.3764      2.00000
    228      -5.2724      2.00000
    229      -5.2287      2.00000
    230      -5.1851      2.00000
    231      -5.0841      2.00000
    232      -5.0419      2.00000
    233      -5.0117      2.00000
    234      -4.9819      2.00000
    235      -4.9313      2.00000
    236      -4.9235      2.00000
    237      -4.9161      2.00000
    238      -4.8248      2.00000
    239      -4.6887      2.00000
    240      -4.6347      2.00000
    241      -4.6291      2.00000
    242      -4.6172      2.00000
    243      -4.5546      2.00000
    244      -4.5419      2.00000
    245      -4.4460      2.00000
    246      -4.4068      2.00000
    247      -4.3951      2.00000
    248      -4.3562      2.00000
    249      -4.3212      2.00000
    250      -4.3140      2.00000
    251      -4.2784      2.00000
    252      -4.2652      2.00000
    253      -4.2073      2.00000
    254      -4.2008      2.00000
    255      -4.1717      2.00000
    256      -4.1584      2.00000
    257      -4.1460      2.00000
    258      -4.1293      2.00000
    259      -4.0786      2.00000
    260      -4.0528      2.00000
    261      -4.0051      2.00000
    262      -3.9669      2.00000
    263      -3.9102      2.00000
    264      -3.8581      2.00000
    265      -3.8128      2.00000
    266      -3.8039      2.00000
    267      -3.7600      2.00000
    268      -3.6572      2.00000
    269      -2.6335      2.00000
    270      -2.5814      2.00000
    271      -2.3950      2.00000
    272      -2.3920      2.00000
    273      -2.3281      2.00000
    274      -2.3258      2.00000
    275      -2.2845      1.99999
    276      -2.2704      1.99996
    277      -2.2206      1.99274
    278      -2.2039      1.97318
    279      -2.1626      1.70468
    280      -2.1423      1.36184
    281      -2.0761      0.16096
    282      -0.9383      0.00000
    283      -0.6794      0.00000
    284      -0.2802      0.00000
    285      -0.2105      0.00000
    286       0.1508      0.00000
    287       0.7162      0.00000
    288       0.8662      0.00000
    289       0.9768      0.00000
    290       1.0000      0.00000
    291       1.1670      0.00000
    292       1.1900      0.00000
    293       1.5657      0.00000
    294       1.6348      0.00000
    295       1.6444      0.00000
    296       1.7445      0.00000
    297       1.8058      0.00000
    298       1.8542      0.00000
    299       1.9636      0.00000
    300       2.0784      0.00000
    301       2.1666      0.00000
    302       2.2334      0.00000
    303       2.2640      0.00000
    304       2.3681      0.00000
    305       2.4096      0.00000
    306       2.5035      0.00000
    307       2.5549      0.00000
    308       2.5711      0.00000
    309       2.6099      0.00000
    310       2.7247      0.00000
    311       2.7587      0.00000
    312       2.8212      0.00000
    313       2.8489      0.00000
    314       2.8746      0.00000
    315       2.8939      0.00000
    316       2.9150      0.00000
    317       2.9980      0.00000
    318       3.0078      0.00000
    319       3.0301      0.00000
    320       3.0933      0.00000
    321       3.1149      0.00000
    322       3.1853      0.00000
    323       3.2137      0.00000
    324       3.2387      0.00000
    325       3.2614      0.00000
    326       3.2985      0.00000
    327       3.3036      0.00000
    328       3.3773      0.00000
    329       3.4322      0.00000
    330       3.4379      0.00000
    331       3.4463      0.00000
    332       3.4910      0.00000
    333       3.5358      0.00000
    334       3.5641      0.00000
    335       3.5913      0.00000
    336       3.6281      0.00000
    337       3.6311      0.00000
    338       3.7180      0.00000
    339       3.7778      0.00000
    340       3.7966      0.00000
    341       3.8065      0.00000
    342       3.8909      0.00000
    343       3.9249      0.00000
    344       3.9268      0.00000
    345       3.9704      0.00000
    346       4.0097      0.00000
    347       4.0114      0.00000
    348       4.0504      0.00000
    349       4.0922      0.00000
    350       4.0961      0.00000
    351       4.1160      0.00000
    352       4.1619      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.648  -0.298  -0.000  -0.001   0.003  -0.000  -0.001   0.003
 -0.298  -1.863  -0.000  -0.002   0.005  -0.000  -0.002   0.005
 -0.000  -0.000 -17.265  -0.000   0.000 -17.000  -0.000   0.000
 -0.001  -0.002  -0.000 -17.283  -0.003  -0.000 -17.017  -0.003
  0.003   0.005   0.000  -0.003 -17.287   0.000  -0.003 -17.022
 -0.000  -0.000 -17.000  -0.000   0.000 -16.733  -0.000   0.000
 -0.001  -0.002  -0.000 -17.017  -0.003  -0.000 -16.749  -0.003
  0.003   0.005   0.000  -0.003 -17.022   0.000  -0.003 -16.753
  0.000   0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.000
 -0.000  -0.000  -0.002  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.003  -0.001   0.000  -0.002  -0.002   0.000  -0.002  -0.002
 -0.002  -0.001  -0.000   0.004  -0.001  -0.000   0.004  -0.001
 -0.009  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.038   0.073   0.000   0.038  -0.074   0.000   0.000   0.002   0.002   0.006
 -0.006   0.203   0.000   0.101  -0.199   0.000  -0.078   0.155   0.000   0.000  -0.010  -0.012  -0.022
  0.000   0.000   4.271   0.000   0.000  -2.121   0.000   0.000  -0.082   0.082   0.000   0.000   0.000
 -0.038   0.101   0.000   2.761  -0.418   0.000  -0.825   0.374   0.000   0.000  -0.010  -0.023  -0.048
  0.073  -0.199   0.000  -0.418   2.469   0.000   0.375  -0.584   0.000   0.000   0.028  -0.011   0.008
  0.000   0.000  -2.121   0.000   0.000   1.988   0.000   0.000   0.067  -0.069   0.000   0.000   0.000
  0.038  -0.078   0.000  -0.825   0.375   0.000   0.897  -0.333   0.000   0.000   0.014   0.014   0.042
 -0.074   0.155   0.000   0.374  -0.584   0.000  -0.333   0.705   0.000   0.000  -0.021   0.012  -0.014
  0.000   0.000  -0.082   0.000   0.000   0.067   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.082   0.000   0.000  -0.069   0.000   0.000  -0.004   0.010   0.000   0.000   0.000
  0.002  -0.010   0.000  -0.010   0.028   0.000   0.014  -0.021   0.000   0.000   0.002  -0.000   0.002
  0.002  -0.012   0.000  -0.023  -0.011   0.000   0.014   0.012   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.022   0.000  -0.048   0.008   0.000   0.042  -0.014   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196332
  Edisp (eV):   -8.24152

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89581.61984 87993.66034-99965.01673     0.00000    -0.00000    18.34784
  Hartree 98625.67051 97809.04133-86543.60652    -0.00000    -0.00000   106.75241
  E(xc)   -2500.21916 -2504.22404 -2504.15174     0.00000    -0.00000     0.37621
  Local  ************************178780.30636     0.00000     0.00000  -135.63873
  n-local  -660.92738  -677.56931  -677.72476     0.00000     0.00000    -6.86325
  augment   148.09593   160.83515   161.91841    -0.00000     0.00000    -0.61994
  Kinetic 10085.21942 10307.38150 10277.99849     0.00000    -0.00000    14.74978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.54436    -9.36341    -7.38204    -0.00000     0.00000     0.23117
  -------------------------------------------------------------------------------------
  Total      -2.16334     0.83717    -9.01061     0.00000     0.00000    -2.66451
  in kB      -0.94071     0.36404    -3.91820     0.00000     0.00000    -1.15864
  external pressure =       -1.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.157E+03 0.142E-12 0.869E+03   -.156E+03 -.262E-14 -.870E+03   -.186E+01 0.000E+00 0.955E+00   -.440E-01 -.912E-12 0.960E-01
   -.143E+03 0.102E-11 -.436E+02   0.142E+03 -.293E-13 0.399E+02   0.415E+00 0.000E+00 0.350E+01   -.301E-01 -.940E-12 0.140E+00
   0.695E+02 -.551E+02 0.159E+03   -.695E+02 0.547E+02 -.162E+03   -.278E-01 0.366E+00 0.273E+01   0.304E-02 0.390E-02 0.998E-01
   0.695E+02 0.551E+02 0.159E+03   -.695E+02 -.547E+02 -.162E+03   -.278E-01 -.366E+00 0.273E+01   0.304E-02 -.390E-02 0.998E-01
   -.109E+03 -.232E-11 0.274E+02   0.110E+03 -.933E-14 -.292E+02   -.645E+00 0.000E+00 0.172E+01   -.124E-02 0.569E-12 0.573E-01
   0.151E+03 0.850E-13 0.104E+04   -.149E+03 -.249E-13 -.104E+04   -.276E+01 0.000E+00 0.955E+00   -.669E-01 0.104E-11 0.246E-01
   -.680E+02 -.907E+02 0.853E+03   0.689E+02 0.911E+02 -.856E+03   -.747E+00 -.289E+00 0.228E+01   0.267E-01 0.518E-02 0.903E-01
   -.680E+02 0.907E+02 0.853E+03   0.689E+02 -.911E+02 -.856E+03   -.747E+00 0.289E+00 0.228E+01   0.267E-01 -.518E-02 0.903E-01
   -.318E+01 -.743E+01 0.894E+02   0.241E+01 0.709E+01 -.911E+02   0.786E+00 0.207E+00 0.188E+01   0.285E-02 0.453E-02 0.310E-01
   -.318E+01 0.743E+01 0.894E+02   0.241E+01 -.709E+01 -.911E+02   0.786E+00 -.207E+00 0.188E+01   0.285E-02 -.453E-02 0.310E-01
   0.937E+01 0.738E+01 -.212E+03   -.100E+02 -.659E+01 0.211E+03   0.746E+00 -.707E+00 0.886E+00   0.662E-02 -.236E-01 0.175E-01
   0.937E+01 -.738E+01 -.212E+03   -.100E+02 0.659E+01 0.211E+03   0.746E+00 0.707E+00 0.886E+00   0.662E-02 0.236E-01 0.175E-01
   0.450E+01 0.801E-13 -.215E+03   -.423E+01 -.693E-15 0.215E+03   -.916E-01 0.000E+00 0.673E+00   -.376E-03 -.615E-13 0.258E-02
   0.234E+02 -.607E-12 -.278E+03   -.236E+02 0.495E-14 0.276E+03   0.406E+00 0.000E+00 0.195E+01   -.183E-01 -.205E-13 0.344E-01
   0.936E-01 -.229E+02 -.171E+03   0.104E+01 0.221E+02 0.171E+03   -.103E+01 0.881E+00 -.677E-02   -.494E-02 -.119E-01 0.126E-01
   0.936E-01 0.229E+02 -.171E+03   0.104E+01 -.221E+02 0.171E+03   -.103E+01 -.881E+00 -.677E-02   -.494E-02 0.119E-01 0.126E-01
   0.253E+01 0.297E+02 -.336E+03   0.156E+00 -.303E+02 0.329E+03   -.266E+01 0.656E+00 0.735E+01   0.720E-02 -.167E-01 0.275E-01
   0.253E+01 -.297E+02 -.336E+03   0.156E+00 0.303E+02 0.329E+03   -.266E+01 -.656E+00 0.735E+01   0.720E-02 0.167E-01 0.275E-01
   0.286E+02 -.466E+01 -.372E+03   -.270E+02 0.695E+01 0.372E+03   -.167E+01 -.223E+01 0.755E+00   -.219E-01 -.642E-01 0.932E-01
   0.286E+02 0.466E+01 -.372E+03   -.270E+02 -.695E+01 0.372E+03   -.167E+01 0.223E+01 0.755E+00   -.219E-01 0.642E-01 0.932E-01
   0.942E+01 0.777E+01 0.721E+03   -.980E+01 -.620E+01 -.725E+03   0.426E+00 -.109E+01 0.442E+01   0.561E-02 -.161E-01 0.724E-01
   0.942E+01 -.777E+01 0.721E+03   -.980E+01 0.620E+01 -.725E+03   0.426E+00 0.109E+01 0.442E+01   0.561E-02 0.161E-01 0.724E-01
   -.849E+01 0.400E+02 0.669E+03   0.870E+01 -.388E+02 -.673E+03   0.368E+00 -.115E+01 0.291E+01   -.688E-03 -.108E-01 0.666E-01
   -.849E+01 -.400E+02 0.669E+03   0.870E+01 0.388E+02 -.673E+03   0.368E+00 0.115E+01 0.291E+01   -.688E-03 0.108E-01 0.666E-01
   0.105E+03 0.217E-12 0.519E+01   -.105E+03 -.144E-13 -.560E+01   -.103E+00 0.000E+00 0.232E+00   0.287E-02 -.421E-12 0.125E+00
   -.307E+02 -.491E-11 -.765E+03   0.310E+02 0.703E-16 0.765E+03   -.404E+00 0.000E+00 -.249E+00   0.524E-01 0.645E-13 0.599E-01
   -.257E+02 -.902E+02 -.185E+03   0.259E+02 0.901E+02 0.183E+03   -.151E+00 0.168E+00 0.145E+01   0.304E-02 -.101E-01 0.594E-01
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 -----------------------------------------------------------------------------------------------
   0.438E+02 0.608E-10 -.243E+03   -.158E-11 0.132E-12 0.691E-12   -.437E+02 0.000E+00 0.238E+03   -.736E-01 -.329E-11 0.502E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.18573      8.02780      1.15216         0.024167      0.000000      0.128785
      4.88752      8.02780      5.52652        -0.100678      0.000000      0.074148
      5.39143     13.00140      4.15704         0.004146      0.002828     -0.026038
      5.39143      3.05420      4.15704         0.004146     -0.002828     -0.026038
      0.63737      0.00000      5.14838         0.205895      0.000000      0.036985
      2.86003      0.00000      0.42057         0.028119      0.000000     -0.038630
      2.68926      5.41436      1.45399         0.102308      0.099698     -0.056024
      2.68926     10.64124      1.45399         0.102308     -0.099698     -0.056024
      9.29083     11.87307      2.97814         0.033359     -0.080228      0.210683
      9.29083      4.18253      2.97814         0.033359      0.080228      0.210683
      1.10215     11.82896      8.62435         0.014282      0.025325      0.058335
      1.10215      4.22664      8.62435         0.014282     -0.025325      0.058335
      7.92161      0.00000      9.00888         0.107371      0.000000     -0.043417
      3.19092      8.02780      9.25290         0.111126      0.000000     -0.092217
      5.65408     12.31516      8.21295         0.121788      0.152979      0.141743
      5.65408      3.74044      8.21295         0.121788     -0.152979      0.141743
      8.39888     13.30825      7.24327         0.018027      0.149176     -0.001782
      8.39888      2.74735      7.24327         0.018027     -0.149176     -0.001782
      3.59852     10.80404      7.65852        -0.053169     -0.062617      0.040386
      3.59852      5.25156      7.65852        -0.053169      0.062617      0.040386
      9.14989      5.37345      0.58118         0.022123      0.468816      0.268952
      9.14989     10.68215      0.58118         0.022123     -0.468816      0.268952
      4.77093      2.88782      0.79765         0.576282      0.059496     -0.586180
      4.77093     13.16778      0.79765         0.576282     -0.059496     -0.586180
      1.68909      8.02780      5.30438        -0.078206      0.000000     -0.024520
      8.14396      8.02780      9.53315        -0.041393      0.000000      0.114374
      3.04759     14.12608      6.42513         0.043365      0.037584      0.134823
      3.04759      1.92952      6.42513         0.043365     -0.037584      0.134823
      6.68742      0.00000      4.71062         0.230706      0.000000     -0.390883
      0.18372      0.00000      2.17786        -0.136784      0.000000     -0.038699
      5.56100      6.10851      3.40073        -0.040835     -0.031511      0.013048
      5.56100      9.94709      3.40073        -0.040835      0.031511      0.013048
      3.76657     11.69393      8.87028        -0.073752      0.039335      0.059189
      3.76657      4.36167      8.87028        -0.073752     -0.039335      0.059189
      8.83719     12.09144      8.02902         0.036635      0.093502     -0.034654
      8.83719      3.96416      8.02902         0.036635     -0.093502     -0.034654
      6.91912     13.25059      7.07102         0.055544     -0.141028     -0.020916
      6.91912      2.80501      7.07102         0.055544      0.141028     -0.020916
      8.67066     14.50522      8.17424         0.041586     -0.016050      0.004004
      8.67066      1.55038      8.17424         0.041586      0.016050      0.004004
      3.98605      9.40686      8.05343        -0.040126     -0.040952     -0.028368
      3.98605      6.64874      8.05343        -0.040126      0.040952     -0.028368
      2.16405     10.82786      7.27172         0.145018      0.113416     -0.150676
      2.16405      5.22774      7.27172         0.145018     -0.113416     -0.150676
      9.12379     13.47548      6.01224        -0.011372      0.049580      0.146982
      9.12379      2.58012      6.01224        -0.011372     -0.049580      0.146982
      4.56582     11.26728      6.64800        -0.133718     -0.049886      0.035476
      4.56582      4.78832      6.64800        -0.133718      0.049886      0.035476
      1.41701      8.02780      8.28107         0.040998      0.000000     -0.136971
      8.10796     10.93986      4.55400         0.010586      0.072335      0.021137
      8.10796      5.11574      4.55400         0.010586     -0.072335      0.021137
      1.61019     13.75539      8.91738        -0.022695      0.092188     -0.069889
      1.61019      2.30021      8.91738        -0.022695     -0.092188     -0.069889
      6.36179     10.55172      8.96006        -0.064105     -0.045267      0.038099
      6.36179      5.50388      8.96006        -0.064105      0.045267      0.038099
      1.28761     10.93656      4.24693         0.072556      0.018268      0.058716
      1.28761      5.11904      4.24693         0.072556     -0.018268      0.058716
      3.17040      8.02780      2.28365         0.125559      0.000000     -0.098036
      4.71696      4.27845      0.29420        -0.068029     -0.036353      0.162386
      4.71696     11.77715      0.29420        -0.068029      0.036353      0.162386
      9.20732      3.90425      0.92012         0.150805     -0.243230      0.110408
      9.20732     12.15135      0.92012         0.150805      0.243230      0.110408
      0.69239      5.76561     -0.24344         0.189367     -0.022170     -0.126298
      0.69239     10.28999     -0.24344         0.189367      0.022170     -0.126298
      7.87796      5.77235     -0.01193        -0.185195     -0.079509     -0.125579
      7.87796     10.28325     -0.01193        -0.185195      0.079509     -0.125579
      4.38923      1.95712     -0.28791        -0.141710     -0.010441      0.258940
      4.38923     14.09848     -0.28791        -0.141710      0.010441      0.258940
      6.16456      2.56779      1.23881        -0.250483     -0.021232      0.202516
      6.16456     13.48781      1.23881        -0.250483      0.021232      0.202516
      9.28203      6.01924      1.99604         0.071110     -0.244712     -0.073569
      9.28203     10.03636      1.99604         0.071110      0.244712     -0.073569
      3.84206      2.72451      1.98644        -0.379461     -0.040664      0.326974
      3.84206     13.33109      1.98644        -0.379461      0.040664      0.326974
      5.05244      8.02780     10.41933        -0.112376      0.000000     -0.074481
      6.30258      0.00000     10.04593         0.286945      0.000000      0.019854
     -0.30947      0.00000     10.65799        -0.031876      0.000000      0.105210
      1.19947      2.63672      3.31389        -0.160827     -0.025524     -0.398456
      1.19947     13.41888      3.31389        -0.160827      0.025524     -0.398456
      6.05645     13.39077      9.95298        -0.046756     -0.030384     -0.194537
      6.05645      2.66483      9.95298        -0.046756      0.030384     -0.194537
      0.90729     10.59507     10.24514        -0.000445     -0.031735     -0.026592
      0.90729      5.46053     10.24514        -0.000445      0.031735     -0.026592
      7.93495      2.62021      3.06666        -0.015203      0.097509     -0.000226
      7.93495     13.43539      3.06666        -0.015203     -0.097509     -0.000226
      5.36089      0.00000      7.32310         0.147912      0.000000     -0.156028
      1.46182      8.02780      7.26288         0.002029      0.000000      0.104652
      0.46875      8.02780      8.54630        -0.017907      0.000000      0.132241
      7.29983     10.49291      4.14655        -0.074600      0.056713     -0.055777
      7.29983      5.56269      4.14655        -0.074600     -0.056713     -0.055777
      8.66981     10.21034      4.86633         0.052099     -0.015651     -0.074979
      8.66981      5.84526      4.86633         0.052099      0.015651     -0.074979
      2.22845     13.96999      8.10219         0.011047     -0.043875      0.026086
      2.22845      2.08561      8.10219         0.011047      0.043875      0.026086
      0.78725     14.26371      8.69958        -0.058794     -0.104799      0.038130
      0.78725      1.79189      8.69958        -0.058794      0.104799      0.038130
      7.18599     10.01354      8.94779        -0.028505      0.089492     -0.042990
      7.18599      6.04206      8.94779        -0.028505     -0.089492     -0.042990
      5.62093      9.90199      8.89316         0.181590      0.027053      0.033154
      5.62093      6.15361      8.89316         0.181590     -0.027053      0.033154
      1.34804      9.96882      4.45275         0.023079      0.091978     -0.004789
      1.34804      6.08678      4.45275         0.023079     -0.091978     -0.004789
      1.53143     11.39372      5.07598         0.026953     -0.021704     -0.187371
      1.53143      4.66188      5.07598         0.026953      0.021704     -0.187371
      2.66360      8.02780      3.11596        -0.113417      0.000000      0.140807
      4.11169      8.02780      2.56936        -0.173167      0.000000     -0.017793
      5.00132      8.02780     11.39263        -0.039892      0.000000     -0.024382
      6.02496      8.02780     10.18486        -0.014816      0.000000      0.007688
      5.21301      0.00000      8.27680         0.009131      0.000000      0.081324
     -0.54050      0.00000     11.60840         0.058884      0.000000     -0.337531
      5.33638      0.00000     10.04812        -0.046084      0.000000      0.189693
      0.66721      0.00000     10.59374        -0.277744      0.000000     -0.023131
      2.14169      2.82328      3.11475         0.162743      0.049594     -0.200953
      2.14169     13.23232      3.11475         0.162743     -0.049594     -0.200953
      0.97974      1.90924      2.66635        -0.058724     -0.015044      0.265831
      0.97974     14.14636      2.66635        -0.058724      0.015044      0.265831
      5.63019     13.15996     10.79486         0.000254     -0.106626     -0.072288
      5.63019      2.89564     10.79486         0.000254      0.106626     -0.072288
      6.26750     14.37381      9.99916        -0.177087     -0.050037      0.087646
      6.26750      1.68179      9.99916        -0.177087      0.050037      0.087646
      0.03225     10.21250     10.46616        -0.078406     -0.037435     -0.117569
      0.03225      5.84310     10.46616        -0.078406      0.037435     -0.117569
      1.53502      9.82737     10.39240        -0.008762      0.168416     -0.012064
      1.53502      6.22823     10.39240        -0.008762     -0.168416     -0.012064
      8.37675      1.74955      2.99115         0.002743     -0.074090     -0.130339
      8.37675     14.30605      2.99115         0.002743      0.074090     -0.130339
      7.32636      2.65725      2.24191        -0.035347     -0.039759      0.043124
      7.32636     13.39835      2.24191        -0.035347      0.039759      0.043124
      6.28526      0.00000      5.95226        -0.093805      0.000000      0.321754
      4.46739      0.00000      6.89762        -0.023267      0.000000      0.103472
 -----------------------------------------------------------------------------------
    total drift:                               -0.004853      0.000000      0.008719


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.9587887913 eV

  energy  without entropy=     -666.9037472362  energy(sigma->0) =     -666.93126801
 
 d Force = 0.8218228E-01[ 0.577E-01, 0.107E+00]  d Energy = 0.8192294E-01 0.259E-03
 d Force = 0.5808715E+02[ 0.586E+02, 0.576E+02]  d Ewald  = 0.5808664E+02 0.511E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.081923  1 .order   -0.082182   -0.106667   -0.057698
  (g-gl).g = 0.523E+00      g.g   = 0.432E+00  gl.gl    = 0.572E+00
 g(Force)  = 0.432E+00   g(Stress)= 0.000E+00 ortho     =-0.654E-01
 gamma     =   0.91446
 trial     =   0.28677
 opt step  =   0.62466  (harmonic =   0.62466) maximal distance =0.05316982
 next E    =  -666.993040   (d E  =  -0.11617)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5314225E-01  (-0.4475905E+01)
 number of electron     559.9999915 magnetization 
 augmentation part       34.6059963 magnetization 

  free energy =  -0.658664069255E+03  energy without entropy=  -0.658610123044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1544719E+00  (-0.1601350E+00)
 number of electron     559.9999915 magnetization 
 augmentation part       34.4230644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3155
  0.3155

  free energy =  -0.658818541135E+03  energy without entropy=  -0.658757420634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6779903E-01  (-0.3754625E+00)
 number of electron     559.9999915 magnetization 
 augmentation part       34.7666390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5097
  0.8861  0.1334

  free energy =  -0.658886340167E+03  energy without entropy=  -0.658859649632E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2572616E-01  (-0.1788351E+00)
 number of electron     559.9999919 magnetization 
 augmentation part       34.4140875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3815
  0.9352  0.1158  0.0934

  free energy =  -0.658912066323E+03  energy without entropy=  -0.658851233056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1383352E+00  (-0.8150617E-01)
 number of electron     559.9999916 magnetization 
 augmentation part       34.6446755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  1.1129  1.1129  0.1527  0.0848

  free energy =  -0.658773731123E+03  energy without entropy=  -0.658723771226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2384379E-04  (-0.5317194E-01)
 number of electron     559.9999915 magnetization 
 augmentation part       34.5115086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7052
  1.7280  1.0693  0.4842  0.1601  0.0844

  free energy =  -0.658773707279E+03  energy without entropy=  -0.658709691016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1981883E-01  (-0.6156307E-02)
 number of electron     559.9999915 magnetization 
 augmentation part       34.5920795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7355
  1.9931  1.0658  0.6595  0.4506  0.1598  0.0843

  free energy =  -0.658753888444E+03  energy without entropy=  -0.658700568995E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3716751E-03  (-0.1243551E-02)
 number of electron     559.9999915 magnetization 
 augmentation part       34.6013947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8088
  2.1915  1.0100  1.0100  0.6915  0.5146  0.1597  0.0843

  free energy =  -0.658753516769E+03  energy without entropy=  -0.658700351933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.2886473E-03  (-0.6554161E-04)
 number of electron     559.9999915 magnetization 
 augmentation part       34.6013947 magnetization 

  free energy =  -0.658753228121E+03  energy without entropy=  -0.658698843584E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3572       2 -39.3167       3 -38.5899       4 -38.5899       5 -39.2268
       6 -37.7958       7 -37.4825       8 -37.4825       9 -42.1538      10 -42.1538
      11 -44.8330      12 -44.8330      13 -45.0296      14 -44.6612      15 -44.7279
      16 -44.7279      17 -99.8146      18 -99.8146      19-100.2511      20-100.2511
      21 -96.1943      22 -96.1943      23 -96.2809      24 -96.2809      25 -97.4145
      26 -98.4703      27 -97.0322      28 -97.0322      29 -98.6916      30 -96.4766
      31 -96.1277      32 -96.1277      33 -79.7401      34 -79.7401      35 -79.4984
      36 -79.4984      37 -79.5651      38 -79.5651      39 -79.7249      40 -79.7249
      41 -80.0559      42 -80.0559      43 -80.0095      44 -80.0095      45 -78.9702
      46 -78.9702      47 -79.5864      48 -79.5864      49 -79.7770      50 -78.3806
      51 -78.3806      52 -79.8851      53 -79.8851      54 -80.3605      55 -80.3605
      56 -78.8163      57 -78.8163      58 -77.7492      59 -75.8952      60 -75.8952
      61 -76.1660      62 -76.1660      63 -75.8181      64 -75.8181      65 -75.8294
      66 -75.8294      67 -75.9045      68 -75.9045      69 -76.1102      70 -76.1102
      71 -75.9367      72 -75.9367      73 -76.2060      74 -76.2060      75 -80.7999
      76 -79.7123      77 -81.8010      78 -78.3714      79 -78.3714      80 -80.8418
      81 -80.8418      82 -81.1207      83 -81.1207      84 -77.8274      85 -77.8274
      86 -79.4530      87 -42.5028      88 -43.2516      89 -41.3004      90 -41.3004
      91 -42.5216      92 -42.5216      93 -42.2059      94 -42.2059      95 -43.5247
      96 -43.5247      97 -43.8232      98 -43.8232      99 -43.9419     100 -43.9419
     101 -42.1944     102 -42.1944     103 -42.6609     104 -42.6609     105 -41.8242
     106 -41.4713     107 -44.5945     108 -43.9216     109 -43.8580     110 -45.5451
     111 -44.6548     112 -45.5960     113 -41.9791     114 -41.9791     115 -41.6431
     116 -41.6431     117 -44.8562     118 -44.8562     119 -43.8868     120 -43.8868
     121 -44.7202     122 -44.7202     123 -44.1373     124 -44.1373     125 -41.6728
     126 -41.6728     127 -40.3823     128 -40.3823     129 -42.0346     130 -42.6571
 
 
 
 E-fermi :  -2.1187     XC(G=0):  -4.2288     alpha+bet : -3.1975

 Fermi energy:        -2.1186938251

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0430      2.00000
      2     -31.9319      2.00000
      3     -31.3055      2.00000
      4     -31.3054      2.00000
      5     -30.5141      2.00000
      6     -30.2181      2.00000
      7     -30.2173      2.00000
      8     -30.0754      2.00000
      9     -28.7344      2.00000
     10     -28.7257      2.00000
     11     -28.1454      2.00000
     12     -28.1407      2.00000
     13     -26.4206      2.00000
     14     -25.6336      2.00000
     15     -25.6304      2.00000
     16     -25.5256      2.00000
     17     -25.4535      2.00000
     18     -25.3510      2.00000
     19     -25.0475      2.00000
     20     -25.0308      2.00000
     21     -24.7215      2.00000
     22     -24.7159      2.00000
     23     -24.7151      2.00000
     24     -24.7137      2.00000
     25     -24.6754      2.00000
     26     -24.6740      2.00000
     27     -24.5895      2.00000
     28     -24.5123      2.00000
     29     -24.4734      2.00000
     30     -24.4617      2.00000
     31     -24.2226      2.00000
     32     -24.2072      2.00000
     33     -24.1599      2.00000
     34     -24.1590      2.00000
     35     -24.1537      2.00000
     36     -24.1512      2.00000
     37     -23.9553      2.00000
     38     -23.9522      2.00000
     39     -23.8694      2.00000
     40     -23.8227      2.00000
     41     -23.7091      2.00000
     42     -23.4961      2.00000
     43     -23.4931      2.00000
     44     -23.0269      2.00000
     45     -23.0249      2.00000
     46     -23.0020      2.00000
     47     -22.9995      2.00000
     48     -22.4975      2.00000
     49     -22.4360      2.00000
     50     -22.4333      2.00000
     51     -20.7850      2.00000
     52     -20.7826      2.00000
     53     -20.5435      2.00000
     54     -20.5392      2.00000
     55     -20.5344      2.00000
     56     -20.5336      2.00000
     57     -20.4467      2.00000
     58     -20.4466      2.00000
     59     -20.4186      2.00000
     60     -20.4141      2.00000
     61     -20.0854      2.00000
     62     -20.0812      2.00000
     63     -18.8487      2.00000
     64     -17.9659      2.00000
     65     -17.0219      2.00000
     66     -16.6662      2.00000
     67     -16.5911      2.00000
     68     -16.1594      2.00000
     69     -15.9967      2.00000
     70     -15.9127      2.00000
     71     -15.5933      2.00000
     72     -15.4490      2.00000
     73     -15.3882      2.00000
     74     -15.3362      2.00000
     75     -15.3251      2.00000
     76     -15.3241      2.00000
     77     -14.8254      2.00000
     78     -14.8223      2.00000
     79     -14.7939      2.00000
     80     -14.7918      2.00000
     81     -14.7749      2.00000
     82     -14.7670      2.00000
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    316       2.9163      0.00000
    317       3.0018      0.00000
    318       3.0183      0.00000
    319       3.0410      0.00000
    320       3.0937      0.00000
    321       3.1018      0.00000
    322       3.1881      0.00000
    323       3.2015      0.00000
    324       3.2220      0.00000
    325       3.2479      0.00000
    326       3.2892      0.00000
    327       3.3004      0.00000
    328       3.3717      0.00000
    329       3.4227      0.00000
    330       3.4419      0.00000
    331       3.4484      0.00000
    332       3.4736      0.00000
    333       3.5363      0.00000
    334       3.5668      0.00000
    335       3.5863      0.00000
    336       3.6176      0.00000
    337       3.6334      0.00000
    338       3.7087      0.00000
    339       3.7754      0.00000
    340       3.7975      0.00000
    341       3.8009      0.00000
    342       3.8734      0.00000
    343       3.9272      0.00000
    344       3.9337      0.00000
    345       3.9731      0.00000
    346       4.0013      0.00000
    347       4.0031      0.00000
    348       4.0566      0.00000
    349       4.0925      0.00000
    350       4.0969      0.00000
    351       4.1080      0.00000
    352       4.1587      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.648  -0.298   0.000  -0.001   0.003   0.000  -0.001   0.003
 -0.298  -1.863   0.000  -0.002   0.005   0.000  -0.002   0.005
  0.000   0.000 -17.264   0.000  -0.000 -16.999   0.000  -0.000
 -0.001  -0.002   0.000 -17.282  -0.003   0.000 -17.016  -0.003
  0.003   0.005  -0.000  -0.003 -17.286  -0.000  -0.003 -17.021
  0.000   0.000 -16.999   0.000  -0.000 -16.732   0.000  -0.000
 -0.001  -0.002   0.000 -17.016  -0.003   0.000 -16.748  -0.003
  0.003   0.005  -0.000  -0.003 -17.021  -0.000  -0.003 -16.752
 -0.000  -0.000   0.004   0.000   0.000   0.004   0.000   0.000
  0.000   0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.002  -0.000  -0.002  -0.002
 -0.003  -0.001   0.000   0.004  -0.001   0.000   0.004  -0.001
 -0.009  -0.002  -0.000   0.000   0.005  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.039   0.074   0.000   0.039  -0.075   0.000   0.000   0.002   0.002   0.006
 -0.006   0.202   0.000   0.098  -0.196   0.000  -0.075   0.152   0.000   0.000  -0.010  -0.013  -0.022
  0.000   0.000   4.251   0.000   0.000  -2.102   0.000   0.000  -0.081   0.080   0.000   0.000   0.000
 -0.039   0.098   0.000   2.766  -0.432   0.000  -0.829   0.386   0.000   0.000  -0.010  -0.023  -0.047
  0.074  -0.196   0.000  -0.432   2.475   0.000   0.386  -0.588   0.000   0.000   0.028  -0.011   0.008
  0.000   0.000  -2.102   0.000   0.000   1.970   0.000   0.000   0.066  -0.068   0.000   0.000   0.000
  0.039  -0.075   0.000  -0.829   0.386   0.000   0.901  -0.343   0.000   0.000   0.013   0.014   0.041
 -0.075   0.152   0.000   0.386  -0.588   0.000  -0.343   0.708   0.000   0.000  -0.021   0.012  -0.014
  0.000   0.000  -0.081   0.000   0.000   0.066   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.080   0.000   0.000  -0.068   0.000   0.000  -0.004   0.010   0.000   0.000   0.000
  0.002  -0.010   0.000  -0.010   0.028   0.000   0.013  -0.021   0.000   0.000   0.002  -0.000   0.002
  0.002  -0.013   0.000  -0.023  -0.011   0.000   0.014   0.012   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.022   0.000  -0.047   0.008   0.000   0.041  -0.014   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196376
  Edisp (eV):   -8.23968

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89508.57577 87928.70317-99896.79349     0.00000    -0.00000     9.52542
  Hartree 98556.99932 97735.57850-86474.21012    -0.00000    -0.00000   104.23015
  E(xc)   -2500.40665 -2504.40197 -2504.33679    -0.00000    -0.00000     0.34069
  Local  ************************178643.49397    -0.00000     0.00000  -126.15162
  n-local  -661.51678  -677.27878  -677.85094     0.00000    -0.00000    -6.96399
  augment   148.28969   160.83887   161.96720     0.00000    -0.00000    -0.58720
  Kinetic 10088.47856 10306.72642 10278.39169     0.00000    -0.00000    15.51844
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.56013    -9.37702    -7.36124    -0.00000     0.00000     0.22936
  -------------------------------------------------------------------------------------
  Total      -1.52554     1.70420    -8.05180     0.00000     0.00000    -3.85877
  in kB      -0.66337     0.74106    -3.50127     0.00000     0.00000    -1.67796
  external pressure =       -1.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.156E+03 0.370E-11 0.866E+03   -.154E+03 -.474E-13 -.867E+03   -.189E+01 0.000E+00 0.967E+00   -.755E-01 -.109E-11 0.154E+00
   -.143E+03 -.668E-11 -.432E+02   0.143E+03 -.721E-13 0.394E+02   0.400E+00 0.000E+00 0.350E+01   -.406E-01 -.523E-12 0.213E+00
   0.693E+02 -.543E+02 0.159E+03   -.693E+02 0.539E+02 -.162E+03   -.281E-01 0.374E+00 0.272E+01   0.224E-02 0.421E-02 0.149E+00
   0.693E+02 0.543E+02 0.159E+03   -.693E+02 -.539E+02 -.162E+03   -.281E-01 -.374E+00 0.272E+01   0.224E-02 -.421E-02 0.149E+00
   -.108E+03 -.113E-11 0.285E+02   0.109E+03 0.431E-13 -.303E+02   -.687E+00 0.000E+00 0.168E+01   -.394E-02 -.621E-12 0.945E-01
   0.152E+03 -.326E-12 0.104E+04   -.149E+03 0.800E-14 -.104E+04   -.281E+01 0.000E+00 0.936E+00   -.753E-01 -.315E-12 0.375E-01
   -.678E+02 -.909E+02 0.856E+03   0.686E+02 0.914E+02 -.859E+03   -.745E+00 -.320E+00 0.225E+01   0.546E-01 -.482E-02 0.141E+00
   -.678E+02 0.909E+02 0.856E+03   0.686E+02 -.914E+02 -.859E+03   -.745E+00 0.320E+00 0.225E+01   0.546E-01 0.482E-02 0.141E+00
   -.354E+01 -.811E+01 0.894E+02   0.273E+01 0.771E+01 -.912E+02   0.830E+00 0.227E+00 0.177E+01   0.389E-02 0.836E-02 0.472E-01
   -.354E+01 0.811E+01 0.894E+02   0.273E+01 -.771E+01 -.912E+02   0.830E+00 -.227E+00 0.177E+01   0.389E-02 -.836E-02 0.472E-01
   0.915E+01 0.718E+01 -.211E+03   -.990E+01 -.637E+01 0.210E+03   0.799E+00 -.748E+00 0.877E+00   0.937E-02 -.349E-01 0.272E-01
   0.915E+01 -.718E+01 -.211E+03   -.990E+01 0.637E+01 0.210E+03   0.799E+00 0.748E+00 0.877E+00   0.937E-02 0.349E-01 0.272E-01
   0.470E+01 -.664E-14 -.215E+03   -.440E+01 0.442E-13 0.214E+03   -.193E+00 0.000E+00 0.740E+00   -.386E-03 -.239E-12 0.545E-02
   0.234E+02 -.228E-12 -.278E+03   -.236E+02 -.163E-12 0.276E+03   0.328E+00 0.000E+00 0.200E+01   -.279E-01 0.288E-13 0.523E-01
   0.656E+00 -.233E+02 -.171E+03   0.542E+00 0.225E+02 0.171E+03   -.109E+01 0.899E+00 0.118E+00   -.679E-02 -.178E-01 0.197E-01
   0.656E+00 0.233E+02 -.171E+03   0.542E+00 -.225E+02 0.171E+03   -.109E+01 -.899E+00 0.118E+00   -.679E-02 0.178E-01 0.197E-01
   0.292E+01 0.282E+02 -.338E+03   -.229E+00 -.290E+02 0.331E+03   -.296E+01 0.629E+00 0.810E+01   0.103E-01 -.250E-01 0.469E-01
   0.292E+01 -.282E+02 -.338E+03   -.229E+00 0.290E+02 0.331E+03   -.296E+01 -.629E+00 0.810E+01   0.103E-01 0.250E-01 0.469E-01
   0.273E+02 -.503E+01 -.374E+03   -.258E+02 0.742E+01 0.373E+03   -.138E+01 -.195E+01 0.546E+00   -.319E-01 -.945E-01 0.139E+00
   0.273E+02 0.503E+01 -.374E+03   -.258E+02 -.742E+01 0.373E+03   -.138E+01 0.195E+01 0.546E+00   -.319E-01 0.945E-01 0.139E+00
   0.963E+01 0.695E+01 0.722E+03   -.100E+02 -.536E+01 -.726E+03   0.422E+00 -.677E+00 0.422E+01   0.131E-01 -.451E-01 0.125E+00
   0.963E+01 -.695E+01 0.722E+03   -.100E+02 0.536E+01 -.726E+03   0.422E+00 0.677E+00 0.422E+01   0.131E-01 0.451E-01 0.125E+00
   -.974E+01 0.409E+02 0.669E+03   0.993E+01 -.396E+02 -.673E+03   0.620E+00 -.127E+01 0.285E+01   -.204E-03 -.148E-01 0.822E-01
   -.974E+01 -.409E+02 0.669E+03   0.993E+01 0.396E+02 -.673E+03   0.620E+00 0.127E+01 0.285E+01   -.204E-03 0.148E-01 0.822E-01
   0.106E+03 0.393E-12 0.379E+01   -.106E+03 0.659E-15 -.427E+01   -.938E-01 0.000E+00 0.220E+00   0.604E-02 -.265E-12 0.190E+00
   -.307E+02 -.107E-11 -.768E+03   0.310E+02 0.262E-11 0.768E+03   -.363E+00 0.000E+00 -.283E+00   0.798E-01 0.590E-13 0.817E-01
   -.247E+02 -.896E+02 -.186E+03   0.249E+02 0.895E+02 0.184E+03   -.170E+00 0.174E+00 0.146E+01   0.220E-02 -.172E-01 0.900E-01
   -.247E+02 0.896E+02 -.186E+03   0.249E+02 -.895E+02 0.184E+03   -.170E+00 -.174E+00 0.146E+01   0.220E-02 0.172E-01 0.900E-01
   0.515E+02 -.393E-12 0.196E+03   -.505E+02 0.337E-13 -.200E+03   -.892E+00 0.000E+00 0.372E+01   0.172E-01 -.506E-12 0.103E+00
   0.300E+02 0.419E-12 0.672E+03   -.305E+02 -.267E-14 -.674E+03   0.407E+00 0.000E+00 0.125E+01   -.665E-02 0.410E-12 0.662E-01
   0.108E+00 -.565E+02 0.314E+03   -.554E+00 0.565E+02 -.315E+03   0.437E+00 0.454E-01 0.979E+00   -.243E-01 0.801E-02 0.145E+00
   0.108E+00 0.565E+02 0.314E+03   -.554E+00 -.565E+02 -.315E+03   0.437E+00 -.454E-01 0.979E+00   -.243E-01 -.801E-02 0.145E+00
   0.402E+01 -.179E+03 -.865E+03   -.432E+01 0.202E+03 0.902E+03   0.241E+00 -.234E+02 -.369E+02   -.477E-01 -.124E+00 0.878E-01
   0.402E+01 0.179E+03 -.865E+03   -.432E+01 -.202E+03 0.902E+03   0.241E+00 0.234E+02 -.369E+02   -.477E-01 0.124E+00 0.878E-01
   -.517E+02 0.268E+03 -.593E+03   0.536E+02 -.302E+03 0.612E+03   -.186E+01 0.345E+02 -.189E+02   0.240E-01 -.574E-01 0.698E-01
   -.517E+02 -.268E+03 -.593E+03   0.536E+02 0.302E+03 0.612E+03   -.186E+01 -.345E+02 -.189E+02   0.240E-01 0.574E-01 0.698E-01
   0.240E+03 0.121E+02 -.246E+03   -.279E+03 -.860E+01 0.232E+03   0.390E+02 -.350E+01 0.139E+02   -.261E-02 -.339E-01 0.590E-01
   0.240E+03 -.121E+02 -.246E+03   -.279E+03 0.860E+01 0.232E+03   0.390E+02 0.350E+01 0.139E+02   -.261E-02 0.339E-01 0.590E-01
   -.521E+02 -.170E+03 -.625E+03   0.617E+02 0.192E+03 0.644E+03   -.961E+01 -.224E+02 -.188E+02   0.278E-02 -.161E-01 0.371E-01
   -.521E+02 0.170E+03 -.625E+03   0.617E+02 -.192E+03 0.644E+03   -.961E+01 0.224E+02 -.188E+02   0.278E-02 0.161E-01 0.371E-01
   -.710E+02 0.206E+03 -.511E+03   0.851E+02 -.242E+03 0.516E+03   -.141E+02 0.366E+02 -.454E+01   -.925E-01 -.797E-01 0.195E+00
   -.710E+02 -.206E+03 -.511E+03   0.851E+02 0.242E+03 0.516E+03   -.141E+02 -.366E+02 -.454E+01   -.925E-01 0.797E-01 0.195E+00
   0.261E+03 0.121E+02 -.237E+03   -.301E+03 -.169E+02 0.216E+03   0.405E+02 0.503E+01 0.203E+02   0.117E-01 -.785E-01 0.142E+00
   0.261E+03 -.121E+02 -.237E+03   -.301E+03 0.169E+02 0.216E+03   0.405E+02 -.503E+01 0.203E+02   0.117E-01 0.785E-01 0.142E+00
   -.140E+03 -.216E+02 0.801E+02   0.167E+03 0.264E+02 -.128E+03   -.267E+02 -.472E+01 0.473E+02   0.231E-02 -.105E-01 0.784E-01
   -.140E+03 0.216E+02 0.801E+02   0.167E+03 -.264E+02 -.128E+03   -.267E+02 0.472E+01 0.473E+02   0.231E-02 0.105E-01 0.784E-01
   -.159E+03 -.633E+02 -.951E+01   0.187E+03 0.758E+02 -.287E+02   -.281E+02 -.126E+02 0.384E+02   -.165E-01 -.351E-01 0.121E+00
   -.159E+03 0.633E+02 -.951E+01   0.187E+03 -.758E+02 -.287E+02   -.281E+02 0.126E+02 0.384E+02   -.165E-01 0.351E-01 0.121E+00
   0.104E+03 -.361E-12 -.535E+03   -.804E+02 -.370E-12 0.551E+03   -.238E+02 0.000E+00 -.161E+02   0.134E+00 -.110E-12 0.296E+00
   0.249E+02 0.731E+02 0.890E+01   -.240E+02 -.335E+02 -.364E+01   -.907E+00 -.395E+02 -.532E+01   0.125E-01 -.641E-02 0.115E+00
   0.249E+02 -.731E+02 0.890E+01   -.240E+02 0.335E+02 -.364E+01   -.907E+00 0.395E+02 -.532E+01   0.125E-01 0.641E-02 0.115E+00
   -.917E+02 -.534E+02 -.746E+03   0.107E+03 0.404E+02 0.776E+03   -.151E+02 0.132E+02 -.296E+02   0.613E-02 -.547E-01 0.303E-01
   -.917E+02 0.534E+02 -.746E+03   0.107E+03 -.404E+02 0.776E+03   -.151E+02 -.132E+02 -.296E+02   0.613E-02 0.547E-01 0.303E-01
   -.111E+03 0.997E+01 -.659E+03   0.111E+03 0.245E+02 0.665E+03   0.871E+00 -.345E+02 -.685E+01   -.338E-01 -.605E-01 0.661E-01
   -.111E+03 -.997E+01 -.659E+03   0.111E+03 -.245E+02 0.665E+03   0.871E+00 0.345E+02 -.685E+01   -.338E-01 0.605E-01 0.661E-01
   -.292E+02 0.326E+02 0.132E+03   0.225E+02 -.180E+02 -.168E+03   0.675E+01 -.144E+02 0.360E+02   0.133E-01 -.418E-03 0.122E+00
   -.292E+02 -.326E+02 0.132E+03   0.225E+02 0.180E+02 -.168E+03   0.675E+01 0.144E+02 0.360E+02   0.133E-01 0.418E-03 0.122E+00
   -.435E+01 0.232E-11 0.517E+03   -.104E+02 0.127E-13 -.560E+03   0.149E+02 0.000E+00 0.421E+02   0.767E-03 -.510E-12 0.111E+00
   -.215E+02 -.265E+03 0.859E+03   0.236E+02 0.309E+03 -.878E+03   -.225E+01 -.436E+02 0.191E+02   -.839E-02 -.105E-01 0.440E-01
   -.215E+02 0.265E+03 0.859E+03   0.236E+02 -.309E+03 -.878E+03   -.225E+01 0.436E+02 0.191E+02   -.839E-02 0.105E-01 0.440E-01
   -.168E+02 0.324E+03 0.690E+03   0.170E+02 -.368E+03 -.689E+03   -.979E-01 0.444E+02 -.316E+00   0.172E-01 -.973E-01 0.713E-01
   -.168E+02 -.324E+03 0.690E+03   0.170E+02 0.368E+03 -.689E+03   -.979E-01 -.444E+02 -.316E+00   0.172E-01 0.973E-01 0.713E-01
   -.214E+03 -.896E+02 0.980E+03   0.251E+03 0.104E+03 -.101E+04   -.360E+02 -.143E+02 0.303E+02   0.823E-01 -.134E-01 -.232E-01
   -.214E+03 0.896E+02 0.980E+03   0.251E+03 -.104E+03 -.101E+04   -.360E+02 0.143E+02 0.303E+02   0.823E-01 0.134E-01 -.232E-01
   0.259E+03 -.506E+02 0.903E+03   -.303E+03 0.617E+02 -.925E+03   0.434E+02 -.112E+02 0.221E+02   -.736E-01 -.108E-01 0.227E-02
   0.259E+03 0.506E+02 0.903E+03   -.303E+03 -.617E+02 -.925E+03   0.434E+02 0.112E+02 0.221E+02   -.736E-01 0.108E-01 0.227E-02
   0.362E+02 0.171E+03 0.987E+03   -.453E+02 -.198E+03 -.102E+04   0.900E+01 0.272E+02 0.372E+02   -.128E-01 -.155E-01 0.746E-03
   0.362E+02 -.171E+03 0.987E+03   -.453E+02 0.198E+03 -.102E+04   0.900E+01 -.272E+02 0.372E+02   -.128E-01 0.155E-01 0.746E-03
   -.230E+03 0.145E+03 0.598E+03   0.268E+03 -.156E+03 -.593E+03   -.386E+02 0.108E+02 -.504E+01   0.191E-02 -.304E-01 0.798E-01
   -.230E+03 -.145E+03 0.598E+03   0.268E+03 0.156E+03 -.593E+03   -.386E+02 -.108E+02 -.504E+01   0.191E-02 0.304E-01 0.798E-01
   -.120E+02 -.181E+03 0.257E+03   0.148E+02 0.203E+03 -.227E+03   -.271E+01 -.230E+02 -.301E+02   0.183E-01 0.853E-02 0.180E+00
   -.120E+02 0.181E+03 0.257E+03   0.148E+02 -.203E+03 -.227E+03   -.271E+01 0.230E+02 -.301E+02   0.183E-01 -.853E-02 0.180E+00
   0.162E+03 0.993E+02 0.298E+03   -.187E+03 -.105E+03 -.267E+03   0.241E+02 0.568E+01 -.299E+02   -.236E-01 -.996E-02 0.905E-01
   0.162E+03 -.993E+02 0.298E+03   -.187E+03 0.105E+03 -.267E+03   0.241E+02 -.568E+01 -.299E+02   -.236E-01 0.996E-02 0.905E-01
   0.151E+02 0.330E-11 -.828E+03   -.404E+02 0.207E-12 0.803E+03   0.253E+02 0.000E+00 0.251E+02   -.244E+00 0.365E-12 0.338E-01
   0.418E+02 -.283E-12 -.817E+03   -.132E+02 0.722E-13 0.826E+03   -.282E+02 0.000E+00 -.870E+01   -.124E-01 -.931E-12 0.106E-01
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   0.415E+02 -.956E-13 -.838E+01   -.462E+02 -.255E-14 0.156E+02   0.453E+01 0.000E+00 -.696E+01   0.208E-02 -.657E-13 0.209E-01
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 -----------------------------------------------------------------------------------------------
   0.459E+02 0.520E-10 -.244E+03   0.469E-12 0.240E-13 0.894E-12   -.458E+02 0.000E+00 0.237E+03   -.683E-01 0.289E-11 0.767E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17619      8.02780      1.16424         0.054099      0.000000      0.108303
      4.87775      8.02780      5.52476        -0.094700      0.000000      0.060673
      5.39596     13.00541      4.15114        -0.008055     -0.002976     -0.019576
      5.39596      3.05019      4.15114        -0.008055      0.002976     -0.019576
      0.64869      0.00000      5.13593         0.215691      0.000000      0.049121
      2.84456      0.00000      0.40243         0.040607      0.000000     -0.046456
      2.69541      5.42110      1.44560         0.088847      0.105852     -0.064707
      2.69541     10.63450      1.44560         0.088847     -0.105852     -0.064707
      9.29818     11.87907      2.98258         0.032586     -0.122838      0.140831
      9.29818      4.17653      2.98258         0.032586      0.122838      0.140831
      1.10692     11.83527      8.62060        -0.008819     -0.000647      0.081450
      1.10692      4.22033      8.62060        -0.008819      0.000647      0.081450
      7.91897      0.00000      9.00734         0.044848      0.000000      0.032816
      3.20096      8.02780      9.25061         0.051471      0.000000     -0.041399
      5.64489     12.31870      8.21153         0.116438      0.130372      0.162179
      5.64489      3.73690      8.21153         0.116438     -0.130372      0.162179
      8.39883     13.30686      7.24221        -0.277746     -0.052929      0.691181
      8.39883      2.74874      7.24221        -0.277746      0.052929      0.691181
      3.59546     10.80052      7.66884         0.082533      0.291259     -0.186251
      3.59546      5.25508      7.66884         0.082533     -0.291259     -0.186251
      9.15122      5.37202      0.58141        -0.004201      0.877904      0.244867
      9.15122     10.68358      0.58141        -0.004201     -0.877904      0.244867
      4.76457      2.88435      0.80122         0.802844      0.025925     -0.717476
      4.76457     13.17125      0.80122         0.802844     -0.025925     -0.717476
      1.67948      8.02780      5.30797        -0.079998      0.000000     -0.035022
      8.14099      8.02780      9.56191        -0.021315      0.000000      0.093829
      3.05756     14.13101      6.43219         0.036962      0.037442      0.131044
      3.05756      1.92459      6.43219         0.036962     -0.037442      0.131044
      6.68963      0.00000      4.72111         0.258790      0.000000     -0.459487
      0.17509      0.00000      2.16323        -0.142055      0.000000     -0.003203
      5.55607      6.10736      3.39909        -0.039081     -0.034587      0.025979
      5.55607      9.94824      3.39909        -0.039081      0.034587      0.025979
      3.75355     11.68733      8.88654        -0.071834     -0.042968     -0.008366
      3.75355      4.36827      8.88654        -0.071834      0.042968     -0.008366
      8.83807     12.08766      8.03296         0.042472      0.241559     -0.139510
      8.83807      3.96794      8.03296         0.042472     -0.241559     -0.139510
      6.91908     13.23527      7.06940         0.132161     -0.040453     -0.053330
      6.91908      2.82033      7.06940         0.132161      0.040453     -0.053330
      8.66479     14.50490      8.18211         0.023865     -0.170436     -0.164578
      8.66479      1.55070      8.18211         0.023865      0.170436     -0.164578
      3.98601      9.40597      8.05050        -0.005587     -0.173271      0.010934
      3.98601      6.64963      8.05050        -0.005587      0.173271      0.010934
      2.16659     10.82944      7.26598         0.104439      0.081518     -0.110000
      2.16659      5.22616      7.26598         0.104439     -0.081518     -0.110000
      9.12089     13.47470      6.02052         0.263732      0.146606     -0.311328
      9.12089      2.58090      6.02052         0.263732     -0.146606     -0.311328
      4.56892     11.27951      6.66272        -0.261436     -0.157031      0.193170
      4.56892      4.77609      6.66272        -0.261436      0.157031      0.193170
      1.41894      8.02780      8.28541        -0.241544      0.000000      0.053527
      8.11340     10.93642      4.54314         0.059869      0.109634      0.068026
      8.11340      5.11918      4.54314         0.059869     -0.109634      0.068026
      1.60852     13.75999      8.91496        -0.034657      0.134829     -0.112115
      1.60852      2.29561      8.91496        -0.034657     -0.134829     -0.112115
      6.36240     10.55711      8.96273        -0.064234     -0.091921      0.039398
      6.36240      5.49849      8.96273        -0.064234      0.091921      0.039398
      1.29431     10.93984      4.24000         0.057492      0.108422      0.056238
      1.29431      5.11576      4.24000         0.057492     -0.108422      0.056238
      3.16364      8.02780      2.28675         0.234421      0.000000     -0.178254
      4.72422      4.27490      0.29944        -0.094735      0.003611      0.151087
      4.72422     11.78070      0.29944        -0.094735     -0.003611      0.151087
      9.21229      3.91246      0.91721         0.171197     -0.622553      0.169022
      9.21229     12.14314      0.91721         0.171197      0.622553      0.169022
      0.68914      5.77540     -0.24539         0.177733     -0.058650     -0.122512
      0.68914     10.28020     -0.24539         0.177733      0.058650     -0.122512
      7.87654      5.77486     -0.00479        -0.177841     -0.108712     -0.147108
      7.87654     10.28074     -0.00479        -0.177841      0.108712     -0.147108
      4.38331      1.95632     -0.28727        -0.144148     -0.002512      0.287835
      4.38331     14.09928     -0.28727        -0.144148      0.002512      0.287835
      6.15841      2.55703      1.24722        -0.321519     -0.025902      0.202750
      6.15841     13.49857      1.24722        -0.321519      0.025902      0.202750
      9.28438      6.01763      1.99623         0.091271     -0.245333     -0.031614
      9.28438     10.03797      1.99623         0.091271      0.245333     -0.031614
      3.83513      2.72515      1.98399        -0.492665     -0.052830      0.457075
      3.83513     13.33045      1.98399        -0.492665      0.052830      0.457075
      5.05087      8.02780     10.42461        -0.143742      0.000000     -0.078170
      6.30136      0.00000     10.05235         0.386030      0.000000     -0.017813
     -0.31564      0.00000     10.65937        -0.491908      0.000000      0.131266
      1.21570      2.62729      3.31722        -0.383133     -0.015151     -0.354858
      1.21570     13.42831      3.31722        -0.383133      0.015151     -0.354858
      6.05650     13.38819      9.94831        -0.077678     -0.027526     -0.166275
      6.05650      2.66741      9.94831        -0.077678      0.027526     -0.166275
      0.89950     10.59588     10.23749         0.316965     -0.096649     -0.041064
      0.89950      5.45972     10.23749         0.316965      0.096649     -0.041064
      7.94170      2.61840      3.06698         0.034457     -0.141466     -0.106916
      7.94170     13.43720      3.06698         0.034457      0.141466     -0.106916
      5.36794      0.00000      7.33180         0.172242      0.000000     -0.095359
      1.46159      8.02780      7.26958        -0.017397      0.000000      0.031367
      0.46463      8.02780      8.55710         0.283178      0.000000      0.036048
      7.30297     10.49569      4.13870        -0.117952      0.024505     -0.083228
      7.30297      5.55991      4.13870        -0.117952     -0.024505     -0.083228
      8.67526     10.20374      4.84808         0.039881     -0.022836     -0.074355
      8.67526      5.85186      4.84808         0.039881      0.022836     -0.074355
      2.22893     13.97676      8.09917        -0.020216     -0.046606      0.065931
      2.22893      2.07884      8.09917        -0.020216      0.046606      0.065931
      0.78239     14.26590      8.69774        -0.014452     -0.123234      0.050520
      0.78239      1.78970      8.69774        -0.014452      0.123234      0.050520
      7.18773     10.02058      8.95473        -0.021123      0.118953     -0.043116
      7.18773      6.03502      8.95473        -0.021123     -0.118953     -0.043116
      5.62737      9.90194      8.89310         0.175359      0.043214      0.043970
      5.62737      6.15366      8.89310         0.175359     -0.043214      0.043970
      1.34702      9.97402      4.44782         0.032568      0.017235      0.010630
      1.34702      6.08158      4.44782         0.032568     -0.017235      0.010630
      1.53280     11.39854      5.07001         0.038828     -0.033646     -0.194835
      1.53280      4.65706      5.07001         0.038828      0.033646     -0.194835
      2.65840      8.02780      3.11711        -0.186462      0.000000      0.238995
      4.10560      8.02780      2.57311        -0.204046      0.000000     -0.033568
      4.99430      8.02780     11.39728        -0.055974      0.000000     -0.003142
      6.02465      8.02780     10.19902         0.032213      0.000000     -0.023020
      5.21555      0.00000      8.28553         0.021279      0.000000      0.058803
     -0.54412      0.00000     11.60957         0.023847      0.000000     -0.311817
      5.33742      0.00000     10.06034        -0.166617      0.000000      0.198960
      0.65068      0.00000     10.59524         0.228257      0.000000     -0.072642
      2.14219      2.82998      3.07895         0.352240      0.044331     -0.232473
      2.14219     13.22562      3.07895         0.352240     -0.044331     -0.232473
      0.97781      1.89824      2.67846        -0.032137     -0.027614      0.242073
      0.97781     14.15736      2.67846        -0.032137      0.027614      0.242073
      5.64083     13.16587     10.79791        -0.006614     -0.139062     -0.086473
      5.64083      2.88973     10.79791        -0.006614      0.139062     -0.086473
      6.25672     14.37232      9.98626        -0.123831      0.001015      0.086571
      6.25672      1.68328      9.98626        -0.123831     -0.001015      0.086571
      0.03222     10.20352     10.45212        -0.278415     -0.105616     -0.078945
      0.03222      5.85208     10.45212        -0.278415      0.105616     -0.078945
      1.53615      9.83054     10.38770        -0.113385      0.307988     -0.037549
      1.53615      6.22506     10.38770        -0.113385     -0.307988     -0.037549
      8.37945      1.73980      2.99025        -0.082094      0.132101     -0.105233
      8.37945     14.31580      2.99025        -0.082094     -0.132101     -0.105233
      7.33082      2.64995      2.24000        -0.015401     -0.004460      0.105342
      7.33082     13.40565      2.24000        -0.015401      0.004460      0.105342
      6.29451      0.00000      5.96254        -0.115806      0.000000      0.376565
      4.47586      0.00000      6.90468        -0.048912      0.000000      0.080451
 -----------------------------------------------------------------------------------
    total drift:                               -0.004961      0.000000     -0.010294


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -666.9929067588 eV

  energy  without entropy=     -666.9385222210  energy(sigma->0) =     -666.96571449
 
 d Force = 0.3420757E-01[ 0.432E-03, 0.680E-01]  d Energy = 0.3411797E-01 0.896E-04
 d Force = 0.6977835E+02[ 0.705E+02, 0.691E+02]  d Ewald  = 0.6977811E+02 0.243E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6193970E-01  (-0.2798471E+01)
 number of electron     559.9999880 magnetization 
 augmentation part       34.6235002 magnetization 

  free energy =  -0.658815456473E+03  energy without entropy=  -0.658763640661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5508490E+00  (-0.6509281E+00)
 number of electron     559.9999880 magnetization 
 augmentation part       34.3879231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2548
  0.2548

  free energy =  -0.659366305454E+03  energy without entropy=  -0.659314068824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4480750E+00  (-0.2188316E+00)
 number of electron     559.9999878 magnetization 
 augmentation part       34.7561677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3239
  0.4712  0.1765

  free energy =  -0.658918230407E+03  energy without entropy=  -0.658889638391E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2143590E-01  (-0.1164643E+00)
 number of electron     559.9999881 magnetization 
 augmentation part       34.4536555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4370
  0.9625  0.2280  0.1206

  free energy =  -0.658896794504E+03  energy without entropy=  -0.658824162690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1913766E-01  (-0.6253047E-01)
 number of electron     559.9999879 magnetization 
 augmentation part       34.5914004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5300
  0.9047  0.9047  0.1936  0.1171

  free energy =  -0.658877656842E+03  energy without entropy=  -0.658826748295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1046718E-01  (-0.1474327E-01)
 number of electron     559.9999879 magnetization 
 augmentation part       34.6164845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6968
  1.5038  0.8374  0.8374  0.1881  0.1175

  free energy =  -0.658867189658E+03  energy without entropy=  -0.658814933317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1650003E-02  (-0.9086570E-02)
 number of electron     559.9999879 magnetization 
 augmentation part       34.5707399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.0753  0.9146  0.9146  0.1861  0.1176  0.4375

  free energy =  -0.658868839661E+03  energy without entropy=  -0.658813063832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.4596587E-02  (-0.2648953E-02)
 number of electron     559.9999879 magnetization 
 augmentation part       34.5799129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.3149  0.9350  0.9350  0.1176  0.1863  0.5600  0.5600

  free energy =  -0.658864243074E+03  energy without entropy=  -0.658808124431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.3038604E-04  (-0.7436290E-04)
 number of electron     559.9999879 magnetization 
 augmentation part       34.5799129 magnetization 

  free energy =  -0.658864273460E+03  energy without entropy=  -0.658808638028E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3758       2 -39.3272       3 -38.5606       4 -38.5606       5 -39.2228
       6 -37.7641       7 -37.4688       8 -37.4688       9 -42.1493      10 -42.1493
      11 -44.8364      12 -44.8364      13 -45.0267      14 -44.6852      15 -44.7330
      16 -44.7330      17 -99.8095      18 -99.8095      19-100.2615      20-100.2615
      21 -96.1929      22 -96.1929      23 -96.2533      24 -96.2533      25 -97.4206
      26 -98.4899      27 -97.0338      28 -97.0338      29 -98.6707      30 -96.4538
      31 -96.1307      32 -96.1307      33 -79.7514      34 -79.7514      35 -79.4999
      36 -79.4999      37 -79.5796      38 -79.5796      39 -79.7477      40 -79.7477
      41 -80.0711      42 -80.0711      43 -80.0132      44 -80.0132      45 -78.9175
      46 -78.9175      47 -79.6055      48 -79.6055      49 -79.7992      50 -78.3899
      51 -78.3899      52 -79.8832      53 -79.8832      54 -80.3792      55 -80.3792
      56 -78.8323      57 -78.8323      58 -77.7626      59 -75.8875      60 -75.8875
      61 -76.1202      62 -76.1202      63 -75.8188      64 -75.8188      65 -75.8321
      66 -75.8321      67 -75.8973      68 -75.8973      69 -76.1137      70 -76.1137
      71 -75.9745      72 -75.9745      73 -76.0775      74 -76.0775      75 -80.8227
      76 -79.7160      77 -81.8077      78 -78.3168      79 -78.3168      80 -80.8697
      81 -80.8697      82 -81.1325      83 -81.1325      84 -77.8140      85 -77.8140
      86 -79.4769      87 -42.5368      88 -43.2696      89 -41.3016      90 -41.3016
      91 -42.5253      92 -42.5253      93 -42.1998      94 -42.1998      95 -43.5372
      96 -43.5372      97 -43.8526      98 -43.8526      99 -43.9949     100 -43.9949
     101 -42.2197     102 -42.2197     103 -42.7015     104 -42.7015     105 -41.7898
     106 -41.5204     107 -44.6105     108 -43.9234     109 -43.8478     110 -45.6184
     111 -44.6143     112 -45.6047     113 -41.8301     114 -41.8301     115 -41.6519
     116 -41.6519     117 -44.8674     118 -44.8674     119 -43.9153     120 -43.9153
     121 -44.7002     122 -44.7002     123 -44.1888     124 -44.1888     125 -41.6425
     126 -41.6425     127 -40.3724     128 -40.3724     129 -41.9814     130 -42.6592
 
 
 
 E-fermi :  -2.1163     XC(G=0):  -4.2121     alpha+bet : -3.1975

 Fermi energy:        -2.1162729248

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0534      2.00000
      2     -31.9276      2.00000
      3     -31.2763      2.00000
      4     -31.2762      2.00000
      5     -30.4823      2.00000
      6     -30.2046      2.00000
      7     -30.2037      2.00000
      8     -30.0936      2.00000
      9     -28.7512      2.00000
     10     -28.7424      2.00000
     11     -28.1448      2.00000
     12     -28.1400      2.00000
     13     -26.4597      2.00000
     14     -25.6466      2.00000
     15     -25.6433      2.00000
     16     -25.5531      2.00000
     17     -25.4836      2.00000
     18     -25.3701      2.00000
     19     -25.0787      2.00000
     20     -25.0611      2.00000
     21     -24.7398      2.00000
     22     -24.7337      2.00000
     23     -24.6948      2.00000
     24     -24.6931      2.00000
     25     -24.6456      2.00000
     26     -24.6442      2.00000
     27     -24.6056      2.00000
     28     -24.5250      2.00000
     29     -24.4799      2.00000
     30     -24.4694      2.00000
     31     -24.2294      2.00000
     32     -24.2266      2.00000
     33     -24.1761      2.00000
     34     -24.1760      2.00000
     35     -24.1335      2.00000
     36     -24.1313      2.00000
     37     -23.9439      2.00000
     38     -23.9421      2.00000
     39     -23.8933      2.00000
     40     -23.8474      2.00000
     41     -23.6967      2.00000
     42     -23.5219      2.00000
     43     -23.5190      2.00000
     44     -23.0215      2.00000
     45     -23.0211      2.00000
     46     -22.9577      2.00000
     47     -22.9534      2.00000
     48     -22.5080      2.00000
     49     -22.4145      2.00000
     50     -22.4118      2.00000
     51     -20.7369      2.00000
     52     -20.7345      2.00000
     53     -20.5341      2.00000
     54     -20.5299      2.00000
     55     -20.4915      2.00000
     56     -20.4905      2.00000
     57     -20.4527      2.00000
     58     -20.4499      2.00000
     59     -20.3556      2.00000
     60     -20.3554      2.00000
     61     -20.1201      2.00000
     62     -20.1162      2.00000
     63     -18.8061      2.00000
     64     -17.9823      2.00000
     65     -17.0258      2.00000
     66     -16.6705      2.00000
     67     -16.5944      2.00000
     68     -16.1383      2.00000
     69     -15.9994      2.00000
     70     -15.9155      2.00000
     71     -15.6034      2.00000
     72     -15.4438      2.00000
     73     -15.3824      2.00000
     74     -15.3433      2.00000
     75     -15.3322      2.00000
     76     -15.3190      2.00000
     77     -14.7988      2.00000
     78     -14.7950      2.00000
     79     -14.7629      2.00000
     80     -14.7607      2.00000
     81     -14.7478      2.00000
     82     -14.7402      2.00000
     83     -14.4735      2.00000
     84     -14.3784      2.00000
     85     -14.2245      2.00000
     86     -14.2085      2.00000
     87     -14.0752      2.00000
     88     -14.0600      2.00000
     89     -13.9469      2.00000
     90     -13.9435      2.00000
     91     -13.7980      2.00000
     92     -13.7957      2.00000
     93     -13.7289      2.00000
     94     -13.7051      2.00000
     95     -13.6636      2.00000
     96     -13.6636      2.00000
     97     -13.6475      2.00000
     98     -13.6064      2.00000
     99     -13.5265      2.00000
    100     -13.4904      2.00000
    101     -13.2752      2.00000
    102     -13.2654      2.00000
    103     -13.2529      2.00000
    104     -13.2159      2.00000
    105     -13.0018      2.00000
    106     -12.9650      2.00000
    107     -12.3242      2.00000
    108     -12.2670      2.00000
    109     -12.2214      2.00000
    110     -12.1420      2.00000
    111     -12.1419      2.00000
    112     -12.1193      2.00000
    113     -11.8887      2.00000
    114     -11.7688      2.00000
    115     -11.7687      2.00000
    116     -11.7569      2.00000
    117     -11.5939      2.00000
    118     -11.5646      2.00000
    119     -11.5022      2.00000
    120     -11.4434      2.00000
    121     -11.4394      2.00000
    122     -11.3167      2.00000
    123     -11.2580      2.00000
    124     -11.0507      2.00000
    125     -11.0225      2.00000
    126     -10.9811      2.00000
    127     -10.8966      2.00000
    128     -10.8413      2.00000
    129     -10.8320      2.00000
    130     -10.8264      2.00000
    131     -10.8118      2.00000
    132     -10.7744      2.00000
    133     -10.5103      2.00000
    134     -10.5034      2.00000
    135     -10.4397      2.00000
    136     -10.4049      2.00000
    137     -10.3649      2.00000
    138     -10.2689      2.00000
    139     -10.0941      2.00000
    140     -10.0873      2.00000
    141     -10.0645      2.00000
    142     -10.0477      2.00000
    143      -9.9526      2.00000
    144      -9.7443      2.00000
    145      -9.6960      2.00000
    146      -9.6664      2.00000
    147      -9.5695      2.00000
    148      -9.5379      2.00000
    149      -9.1874      2.00000
    150      -9.1786      2.00000
    151      -8.7888      2.00000
    152      -8.7331      2.00000
    153      -8.7134      2.00000
    154      -8.6556      2.00000
    155      -8.5671      2.00000
    156      -8.5381      2.00000
    157      -8.5130      2.00000
    158      -8.4878      2.00000
    159      -8.4427      2.00000
    160      -8.3318      2.00000
    161      -8.2993      2.00000
    162      -8.2935      2.00000
    163      -8.2759      2.00000
    164      -8.2708      2.00000
    165      -8.1500      2.00000
    166      -8.1280      2.00000
    167      -8.0891      2.00000
    168      -8.0126      2.00000
    169      -7.9766      2.00000
    170      -7.9726      2.00000
    171      -7.9608      2.00000
    172      -7.9205      2.00000
    173      -7.8897      2.00000
    174      -7.8315      2.00000
    175      -7.8171      2.00000
    176      -7.8005      2.00000
    177      -7.7468      2.00000
    178      -7.7447      2.00000
    179      -7.6932      2.00000
    180      -7.6900      2.00000
    181      -7.6811      2.00000
    182      -7.6400      2.00000
    183      -7.6047      2.00000
    184      -7.5239      2.00000
    185      -7.4660      2.00000
    186      -7.4612      2.00000
    187      -7.4438      2.00000
    188      -7.3607      2.00000
    189      -7.3477      2.00000
    190      -7.3256      2.00000
    191      -7.3112      2.00000
    192      -7.2523      2.00000
    193      -7.2515      2.00000
    194      -7.2425      2.00000
    195      -7.2220      2.00000
    196      -7.1789      2.00000
    197      -7.1583      2.00000
    198      -7.0906      2.00000
    199      -7.0485      2.00000
    200      -6.8226      2.00000
    201      -6.7231      2.00000
    202      -6.7198      2.00000
    203      -6.6264      2.00000
    204      -6.5394      2.00000
    205      -6.5177      2.00000
    206      -6.4649      2.00000
    207      -6.4474      2.00000
    208      -6.3363      2.00000
    209      -6.3356      2.00000
    210      -6.2618      2.00000
    211      -6.2239      2.00000
    212      -6.2233      2.00000
    213      -6.1436      2.00000
    214      -6.0935      2.00000
    215      -6.0305      2.00000
    216      -6.0269      2.00000
    217      -6.0094      2.00000
    218      -5.9310      2.00000
    219      -5.9155      2.00000
    220      -5.8323      2.00000
    221      -5.7957      2.00000
    222      -5.7385      2.00000
    223      -5.7030      2.00000
    224      -5.6971      2.00000
    225      -5.6138      2.00000
    226      -5.4340      2.00000
    227      -5.4086      2.00000
    228      -5.2755      2.00000
    229      -5.2238      2.00000
    230      -5.1893      2.00000
    231      -5.0840      2.00000
    232      -5.0582      2.00000
    233      -5.0250      2.00000
    234      -4.9853      2.00000
    235      -4.9398      2.00000
    236      -4.9366      2.00000
    237      -4.9261      2.00000
    238      -4.8432      2.00000
    239      -4.6813      2.00000
    240      -4.6021      2.00000
    241      -4.5886      2.00000
    242      -4.5798      2.00000
    243      -4.5529      2.00000
    244      -4.5281      2.00000
    245      -4.4322      2.00000
    246      -4.4170      2.00000
    247      -4.3785      2.00000
    248      -4.3494      2.00000
    249      -4.3335      2.00000
    250      -4.3276      2.00000
    251      -4.2930      2.00000
    252      -4.2736      2.00000
    253      -4.2090      2.00000
    254      -4.2069      2.00000
    255      -4.1750      2.00000
    256      -4.1513      2.00000
    257      -4.1411      2.00000
    258      -4.1064      2.00000
    259      -4.0579      2.00000
    260      -4.0330      2.00000
    261      -4.0094      2.00000
    262      -3.9694      2.00000
    263      -3.9112      2.00000
    264      -3.8576      2.00000
    265      -3.8199      2.00000
    266      -3.8181      2.00000
    267      -3.7777      2.00000
    268      -3.6661      2.00000
    269      -2.6080      2.00000
    270      -2.5563      2.00000
    271      -2.3822      2.00000
    272      -2.3758      2.00000
    273      -2.3160      2.00000
    274      -2.3108      2.00000
    275      -2.2543      1.99991
    276      -2.2427      1.99965
    277      -2.2116      1.99299
    278      -2.1940      1.97212
    279      -2.1796      1.92672
    280      -2.1489      1.64455
    281      -2.1289      1.27819
    282      -1.2049      0.00000
    283      -0.4206      0.00000
    284      -0.0928      0.00000
    285       0.1410      0.00000
    286       0.3710      0.00000
    287       0.3812      0.00000
    288       0.5981      0.00000
    289       0.8740      0.00000
    290       1.1170      0.00000
    291       1.1507      0.00000
    292       1.2216      0.00000
    293       1.3673      0.00000
    294       1.5270      0.00000
    295       1.7205      0.00000
    296       1.8571      0.00000
    297       2.0272      0.00000
    298       2.0325      0.00000
    299       2.1050      0.00000
    300       2.1389      0.00000
    301       2.2002      0.00000
    302       2.2702      0.00000
    303       2.2792      0.00000
    304       2.3640      0.00000
    305       2.3712      0.00000
    306       2.4368      0.00000
    307       2.4526      0.00000
    308       2.4851      0.00000
    309       2.5481      0.00000
    310       2.6064      0.00000
    311       2.6471      0.00000
    312       2.6868      0.00000
    313       2.7899      0.00000
    314       2.8369      0.00000
    315       2.8397      0.00000
    316       2.8955      0.00000
    317       2.9282      0.00000
    318       3.0217      0.00000
    319       3.0519      0.00000
    320       3.0748      0.00000
    321       3.0828      0.00000
    322       3.1709      0.00000
    323       3.2338      0.00000
    324       3.2383      0.00000
    325       3.2826      0.00000
    326       3.3547      0.00000
    327       3.3548      0.00000
    328       3.3800      0.00000
    329       3.4407      0.00000
    330       3.4500      0.00000
    331       3.5070      0.00000
    332       3.5769      0.00000
    333       3.6111      0.00000
    334       3.6346      0.00000
    335       3.6664      0.00000
    336       3.7099      0.00000
    337       3.7291      0.00000
    338       3.7571      0.00000
    339       3.7892      0.00000
    340       3.8156      0.00000
    341       3.8646      0.00000
    342       3.8792      0.00000
    343       3.8962      0.00000
    344       3.9631      0.00000
    345       3.9792      0.00000
    346       3.9877      0.00000
    347       3.9983      0.00000
    348       4.0741      0.00000
    349       4.1053      0.00000
    350       4.1475      0.00000
    351       4.1853      0.00000
    352       4.1959      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0534      2.00000
      2     -31.9276      2.00000
      3     -31.2763      2.00000
      4     -31.2762      2.00000
      5     -30.4823      2.00000
      6     -30.2046      2.00000
      7     -30.2037      2.00000
      8     -30.0936      2.00000
      9     -28.7511      2.00000
     10     -28.7423      2.00000
     11     -28.1449      2.00000
     12     -28.1401      2.00000
     13     -26.4597      2.00000
     14     -25.6467      2.00000
     15     -25.6434      2.00000
     16     -25.5531      2.00000
     17     -25.4835      2.00000
     18     -25.3700      2.00000
     19     -25.0787      2.00000
     20     -25.0611      2.00000
     21     -24.7387      2.00000
     22     -24.7326      2.00000
     23     -24.6952      2.00000
     24     -24.6935      2.00000
     25     -24.6451      2.00000
     26     -24.6437      2.00000
     27     -24.6079      2.00000
     28     -24.5303      2.00000
     29     -24.4773      2.00000
     30     -24.4634      2.00000
     31     -24.2293      2.00000
     32     -24.2265      2.00000
     33     -24.1806      2.00000
     34     -24.1798      2.00000
     35     -24.1304      2.00000
     36     -24.1292      2.00000
     37     -23.9441      2.00000
     38     -23.9424      2.00000
     39     -23.8930      2.00000
     40     -23.8474      2.00000
     41     -23.6968      2.00000
     42     -23.5219      2.00000
     43     -23.5190      2.00000
     44     -23.0214      2.00000
     45     -23.0210      2.00000
     46     -22.9594      2.00000
     47     -22.9551      2.00000
     48     -22.5080      2.00000
     49     -22.4123      2.00000
     50     -22.4096      2.00000
     51     -20.7369      2.00000
     52     -20.7345      2.00000
     53     -20.5336      2.00000
     54     -20.5295      2.00000
     55     -20.4911      2.00000
     56     -20.4902      2.00000
     57     -20.4532      2.00000
     58     -20.4504      2.00000
     59     -20.3567      2.00000
     60     -20.3565      2.00000
     61     -20.1201      2.00000
     62     -20.1162      2.00000
     63     -18.8061      2.00000
     64     -17.9822      2.00000
     65     -17.0258      2.00000
     66     -16.6707      2.00000
     67     -16.5944      2.00000
     68     -16.1380      2.00000
     69     -15.9994      2.00000
     70     -15.9155      2.00000
     71     -15.6035      2.00000
     72     -15.4436      2.00000
     73     -15.3830      2.00000
     74     -15.3433      2.00000
     75     -15.3320      2.00000
     76     -15.3194      2.00000
     77     -14.7979      2.00000
     78     -14.7946      2.00000
     79     -14.7623      2.00000
     80     -14.7604      2.00000
     81     -14.7476      2.00000
     82     -14.7399      2.00000
     83     -14.4612      2.00000
     84     -14.3847      2.00000
     85     -14.2169      2.00000
     86     -14.1891      2.00000
     87     -14.1117      2.00000
     88     -14.0600      2.00000
     89     -13.9469      2.00000
     90     -13.9441      2.00000
     91     -13.7980      2.00000
     92     -13.7960      2.00000
     93     -13.7284      2.00000
     94     -13.7064      2.00000
     95     -13.6654      2.00000
     96     -13.6630      2.00000
     97     -13.6465      2.00000
     98     -13.6040      2.00000
     99     -13.5277      2.00000
    100     -13.4916      2.00000
    101     -13.3057      2.00000
    102     -13.2766      2.00000
    103     -13.2293      2.00000
    104     -13.2168      2.00000
    105     -12.9865      2.00000
    106     -12.9427      2.00000
    107     -12.3026      2.00000
    108     -12.3002      2.00000
    109     -12.2287      2.00000
    110     -12.1653      2.00000
    111     -12.1481      2.00000
    112     -12.1065      2.00000
    113     -11.8813      2.00000
    114     -11.7845      2.00000
    115     -11.7725      2.00000
    116     -11.7604      2.00000
    117     -11.5908      2.00000
    118     -11.5790      2.00000
    119     -11.5056      2.00000
    120     -11.4157      2.00000
    121     -11.4111      2.00000
    122     -11.3084      2.00000
    123     -11.2597      2.00000
    124     -11.0236      2.00000
    125     -10.9067      2.00000
    126     -10.8645      2.00000
    127     -10.8577      2.00000
    128     -10.8472      2.00000
    129     -10.8261      2.00000
    130     -10.8132      2.00000
    131     -10.7962      2.00000
    132     -10.7571      2.00000
    133     -10.7359      2.00000
    134     -10.6610      2.00000
    135     -10.5027      2.00000
    136     -10.4999      2.00000
    137     -10.3755      2.00000
    138     -10.2735      2.00000
    139     -10.1005      2.00000
    140     -10.0802      2.00000
    141     -10.0677      2.00000
    142     -10.0511      2.00000
    143      -9.9599      2.00000
    144      -9.7112      2.00000
    145      -9.5914      2.00000
    146      -9.5775      2.00000
    147      -9.5666      2.00000
    148      -9.5526      2.00000
    149      -9.1302      2.00000
    150      -9.1150      2.00000
    151      -8.8255      2.00000
    152      -8.7893      2.00000
    153      -8.7059      2.00000
    154      -8.6401      2.00000
    155      -8.6230      2.00000
    156      -8.5612      2.00000
    157      -8.5341      2.00000
    158      -8.5262      2.00000
    159      -8.4608      2.00000
    160      -8.3433      2.00000
    161      -8.3019      2.00000
    162      -8.2721      2.00000
    163      -8.2714      2.00000
    164      -8.2418      2.00000
    165      -8.1326      2.00000
    166      -8.0809      2.00000
    167      -8.0522      2.00000
    168      -8.0057      2.00000
    169      -7.9626      2.00000
    170      -7.9446      2.00000
    171      -7.9249      2.00000
    172      -7.9226      2.00000
    173      -7.8725      2.00000
    174      -7.8716      2.00000
    175      -7.8593      2.00000
    176      -7.8119      2.00000
    177      -7.7526      2.00000
    178      -7.7285      2.00000
    179      -7.7191      2.00000
    180      -7.6995      2.00000
    181      -7.6703      2.00000
    182      -7.6319      2.00000
    183      -7.5972      2.00000
    184      -7.5023      2.00000
    185      -7.4632      2.00000
    186      -7.4562      2.00000
    187      -7.4481      2.00000
    188      -7.3640      2.00000
    189      -7.3323      2.00000
    190      -7.3271      2.00000
    191      -7.3165      2.00000
    192      -7.2667      2.00000
    193      -7.2491      2.00000
    194      -7.2389      2.00000
    195      -7.2362      2.00000
    196      -7.1781      2.00000
    197      -7.1659      2.00000
    198      -7.0903      2.00000
    199      -7.0543      2.00000
    200      -6.8118      2.00000
    201      -6.7335      2.00000
    202      -6.7243      2.00000
    203      -6.6155      2.00000
    204      -6.5481      2.00000
    205      -6.5363      2.00000
    206      -6.4770      2.00000
    207      -6.4501      2.00000
    208      -6.3337      2.00000
    209      -6.3211      2.00000
    210      -6.2595      2.00000
    211      -6.2353      2.00000
    212      -6.2213      2.00000
    213      -6.1503      2.00000
    214      -6.0874      2.00000
    215      -6.0240      2.00000
    216      -6.0169      2.00000
    217      -6.0072      2.00000
    218      -5.9362      2.00000
    219      -5.9157      2.00000
    220      -5.8247      2.00000
    221      -5.7935      2.00000
    222      -5.7456      2.00000
    223      -5.6983      2.00000
    224      -5.6963      2.00000
    225      -5.6271      2.00000
    226      -5.4446      2.00000
    227      -5.4090      2.00000
    228      -5.2757      2.00000
    229      -5.2380      2.00000
    230      -5.1900      2.00000
    231      -5.0936      2.00000
    232      -5.0534      2.00000
    233      -5.0239      2.00000
    234      -4.9888      2.00000
    235      -4.9435      2.00000
    236      -4.9385      2.00000
    237      -4.9247      2.00000
    238      -4.8469      2.00000
    239      -4.7001      2.00000
    240      -4.6030      2.00000
    241      -4.5997      2.00000
    242      -4.5815      2.00000
    243      -4.5532      2.00000
    244      -4.5206      2.00000
    245      -4.4458      2.00000
    246      -4.4058      2.00000
    247      -4.3901      2.00000
    248      -4.3534      2.00000
    249      -4.3241      2.00000
    250      -4.3106      2.00000
    251      -4.2978      2.00000
    252      -4.2729      2.00000
    253      -4.2080      2.00000
    254      -4.2000      2.00000
    255      -4.1798      2.00000
    256      -4.1510      2.00000
    257      -4.1324      2.00000
    258      -4.1055      2.00000
    259      -4.0688      2.00000
    260      -4.0419      2.00000
    261      -4.0181      2.00000
    262      -3.9917      2.00000
    263      -3.9092      2.00000
    264      -3.8550      2.00000
    265      -3.8280      2.00000
    266      -3.8130      2.00000
    267      -3.7732      2.00000
    268      -3.6652      2.00000
    269      -2.6073      2.00000
    270      -2.5551      2.00000
    271      -2.3695      2.00000
    272      -2.3657      2.00000
    273      -2.3038      2.00000
    274      -2.3003      2.00000
    275      -2.2731      1.99999
    276      -2.2582      1.99994
    277      -2.2086      1.99095
    278      -2.1918      1.96725
    279      -2.1528      1.69795
    280      -2.1323      1.34878
    281      -2.0690      0.18102
    282      -0.8972      0.00000
    283      -0.6527      0.00000
    284      -0.2613      0.00000
    285      -0.2022      0.00000
    286       0.1574      0.00000
    287       0.7281      0.00000
    288       0.8757      0.00000
    289       0.9713      0.00000
    290       1.0258      0.00000
    291       1.1793      0.00000
    292       1.2016      0.00000
    293       1.5796      0.00000
    294       1.6461      0.00000
    295       1.6649      0.00000
    296       1.7799      0.00000
    297       1.8426      0.00000
    298       1.8655      0.00000
    299       1.9801      0.00000
    300       2.0793      0.00000
    301       2.1795      0.00000
    302       2.2460      0.00000
    303       2.2821      0.00000
    304       2.3895      0.00000
    305       2.4206      0.00000
    306       2.5056      0.00000
    307       2.5561      0.00000
    308       2.5852      0.00000
    309       2.6401      0.00000
    310       2.7175      0.00000
    311       2.7830      0.00000
    312       2.8078      0.00000
    313       2.8572      0.00000
    314       2.8831      0.00000
    315       2.9007      0.00000
    316       2.9471      0.00000
    317       3.0149      0.00000
    318       3.0228      0.00000
    319       3.0565      0.00000
    320       3.0903      0.00000
    321       3.1148      0.00000
    322       3.1992      0.00000
    323       3.2173      0.00000
    324       3.2443      0.00000
    325       3.2495      0.00000
    326       3.3105      0.00000
    327       3.3121      0.00000
    328       3.3835      0.00000
    329       3.4209      0.00000
    330       3.4599      0.00000
    331       3.4645      0.00000
    332       3.4778      0.00000
    333       3.5369      0.00000
    334       3.5766      0.00000
    335       3.6055      0.00000
    336       3.6309      0.00000
    337       3.6659      0.00000
    338       3.7208      0.00000
    339       3.7859      0.00000
    340       3.8146      0.00000
    341       3.8176      0.00000
    342       3.8809      0.00000
    343       3.9319      0.00000
    344       3.9614      0.00000
    345       3.9746      0.00000
    346       4.0007      0.00000
    347       4.0015      0.00000
    348       4.0522      0.00000
    349       4.0946      0.00000
    350       4.1101      0.00000
    351       4.1134      0.00000
    352       4.1824      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.302   0.000  -0.001   0.003   0.000  -0.001   0.003
 -0.302  -1.861   0.000  -0.002   0.005   0.000  -0.002   0.005
  0.000   0.000 -17.269   0.000   0.000 -17.004   0.000   0.000
 -0.001  -0.002   0.000 -17.286  -0.003   0.000 -17.021  -0.003
  0.003   0.005   0.000  -0.003 -17.291   0.000  -0.003 -17.026
  0.000   0.000 -17.004   0.000   0.000 -16.736   0.000   0.000
 -0.001  -0.002   0.000 -17.021  -0.003   0.000 -16.753  -0.003
  0.003   0.005   0.000  -0.003 -17.026   0.000  -0.003 -16.757
  0.000   0.000   0.004  -0.000   0.000   0.004  -0.000   0.000
  0.000   0.000  -0.002   0.000  -0.000  -0.002   0.000  -0.000
 -0.003  -0.001  -0.000  -0.003  -0.002  -0.000  -0.002  -0.002
 -0.003  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.001
 -0.009  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.039   0.072   0.000   0.040  -0.073   0.000   0.000   0.002   0.002   0.006
 -0.006   0.202   0.000   0.097  -0.191   0.000  -0.074   0.148   0.000   0.000  -0.010  -0.013  -0.021
  0.000   0.000   4.240   0.000   0.000  -2.092   0.000   0.000  -0.080   0.080   0.000   0.000   0.000
 -0.039   0.097   0.000   2.771  -0.444   0.000  -0.833   0.397   0.000   0.000  -0.010  -0.022  -0.047
  0.072  -0.191   0.000  -0.444   2.475   0.000   0.397  -0.588   0.000   0.000   0.028  -0.010   0.008
  0.000   0.000  -2.092   0.000   0.000   1.960   0.000   0.000   0.065  -0.067   0.000   0.000   0.000
  0.040  -0.074   0.000  -0.833   0.397   0.000   0.904  -0.352   0.000   0.000   0.014   0.013   0.041
 -0.073   0.148   0.000   0.397  -0.588   0.000  -0.352   0.708   0.000   0.000  -0.021   0.012  -0.014
  0.000   0.000  -0.080   0.000   0.000   0.065   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.080   0.000   0.000  -0.067   0.000   0.000  -0.004   0.010   0.000   0.000   0.000
  0.002  -0.010   0.000  -0.010   0.028   0.000   0.014  -0.021   0.000   0.000   0.002  -0.000   0.002
  0.002  -0.013   0.000  -0.022  -0.010   0.000   0.013   0.012   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.021   0.000  -0.047   0.008   0.000   0.041  -0.014   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196375
  Edisp (eV):   -8.23810

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89462.69370 87883.71759-99858.49428     0.00000     0.00000    24.31125
  Hartree 98509.38089 97683.73484-86432.92238    -0.00000    -0.00000   104.46181
  E(xc)   -2500.42113 -2504.43120 -2504.38013     0.00000     0.00000     0.33664
  Local  ************************178563.13878    -0.00000     0.00000  -139.36295
  n-local  -661.04454  -676.79762  -678.00651    -0.00000    -0.00000    -6.15296
  augment   148.29115   160.59868   161.88380    -0.00000    -0.00000    -0.56788
  Kinetic 10088.61242 10304.11963 10278.08322     0.00000     0.00000    14.25992
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.55822    -9.37513    -7.34277    -0.00000     0.00000     0.22481
  -------------------------------------------------------------------------------------
  Total      -3.11693     1.09636    -9.39235     0.00000     0.00000    -2.48937
  in kB      -1.35537     0.47675    -4.08419     0.00000     0.00000    -1.08248
  external pressure =       -1.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.155E+03 -.651E-12 0.864E+03   -.153E+03 0.321E-13 -.864E+03   -.184E+01 0.000E+00 0.978E+00   -.564E-01 -.749E-12 -.463E-01
   -.143E+03 -.261E-11 -.423E+02   0.143E+03 0.125E-13 0.389E+02   0.392E+00 0.000E+00 0.349E+01   0.174E-01 0.928E-12 -.215E+00
   0.690E+02 -.536E+02 0.159E+03   -.691E+02 0.532E+02 -.161E+03   0.270E-01 0.342E+00 0.280E+01   0.151E-01 0.348E-01 -.237E+00
   0.690E+02 0.536E+02 0.159E+03   -.691E+02 -.532E+02 -.161E+03   0.270E-01 -.342E+00 0.280E+01   0.151E-01 -.348E-01 -.237E+00
   -.107E+03 0.154E-11 0.292E+02   0.108E+03 0.253E-13 -.308E+02   -.678E+00 0.000E+00 0.166E+01   -.272E-02 -.248E-12 -.137E+00
   0.152E+03 -.186E-11 0.104E+04   -.149E+03 -.657E-13 -.104E+04   -.283E+01 0.000E+00 0.849E+00   0.168E+00 0.428E-12 -.112E+00
   -.675E+02 -.910E+02 0.858E+03   0.683E+02 0.914E+02 -.861E+03   -.766E+00 -.256E+00 0.221E+01   0.129E+00 -.839E-01 -.135E+00
   -.675E+02 0.910E+02 0.858E+03   0.683E+02 -.914E+02 -.861E+03   -.766E+00 0.256E+00 0.221E+01   0.129E+00 0.839E-01 -.135E+00
   -.361E+01 -.836E+01 0.895E+02   0.281E+01 0.800E+01 -.911E+02   0.840E+00 0.224E+00 0.170E+01   -.771E-02 0.806E-02 -.298E-01
   -.361E+01 0.836E+01 0.895E+02   0.281E+01 -.800E+01 -.911E+02   0.840E+00 -.224E+00 0.170E+01   -.771E-02 -.806E-02 -.298E-01
   0.909E+01 0.701E+01 -.210E+03   -.984E+01 -.626E+01 0.210E+03   0.821E+00 -.771E+00 0.850E+00   -.610E-02 0.333E-01 -.331E-01
   0.909E+01 -.701E+01 -.210E+03   -.984E+01 0.626E+01 0.210E+03   0.821E+00 0.771E+00 0.850E+00   -.610E-02 -.333E-01 -.331E-01
   0.462E+01 -.912E-12 -.214E+03   -.431E+01 -.863E-14 0.214E+03   -.211E+00 0.000E+00 0.716E+00   -.372E-02 0.314E-12 -.158E-01
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   0.188E+02 0.132E+02 0.121E+03   -.225E+02 -.129E+02 -.126E+03   0.378E+01 -.265E+00 0.519E+01   -.243E-01 -.426E-02 -.296E-01
   0.188E+02 -.132E+02 0.121E+03   -.225E+02 0.129E+02 -.126E+03   0.378E+01 0.265E+00 0.519E+01   -.243E-01 0.426E-02 -.296E-01
   0.115E+02 -.425E-13 -.340E+02   -.129E+02 -.711E-14 0.387E+02   0.138E+01 0.000E+00 -.443E+01   0.328E-03 -.144E-13 -.147E-01
   0.742E+02 -.257E-12 -.136E+02   -.813E+02 -.605E-14 0.101E+02   0.707E+01 0.000E+00 0.357E+01   0.111E-02 -.185E-13 -.129E-01
 -----------------------------------------------------------------------------------------------
   0.483E+02 0.961E-10 -.228E+03   -.227E-12 -.610E-12 -.261E-11   -.487E+02 0.000E+00 0.236E+03   0.331E+00 0.437E-11 -.839E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.16954      8.02780      1.17443         0.049990      0.000000      0.100146
      4.86944      8.02780      5.52403        -0.092315      0.000000      0.053204
      5.39929     13.00841      4.14650        -0.028163      0.005698     -0.030813
      5.39929      3.04719      4.14650        -0.028163     -0.005698     -0.030813
      0.65938      0.00000      5.12702         0.212896      0.000000      0.045826
      2.83330      0.00000      0.38829         0.026707      0.000000     -0.022965
      2.70093      5.42724      1.43863         0.085278      0.083136     -0.059704
      2.70093     10.62836      1.43863         0.085278     -0.083136     -0.059704
      9.30404     11.88238      2.98734         0.040799     -0.080948      0.077364
      9.30404      4.17322      2.98734         0.040799      0.080948      0.077364
      1.11043     11.84002      8.61858        -0.005343     -0.021111      0.075210
      1.11043      4.21558      8.61858        -0.005343      0.021111      0.075210
      7.91743      0.00000      9.00651         0.026839      0.000000      0.060589
      3.20904      8.02780      9.24847        -0.033320      0.000000      0.038434
      5.63912     12.32268      8.21208         0.094990      0.104353      0.167064
      5.63912      3.73292      8.21208         0.094990     -0.104353      0.167064
      8.39602     13.30529      7.24829        -0.048239     -0.058967      0.343231
      8.39602      2.75031      7.24829        -0.048239      0.058967      0.343231
      3.59397     10.80077      7.67476         0.053077      0.264096     -0.150737
      3.59397      5.25483      7.67476         0.053077     -0.264096     -0.150737
      9.15218      5.37970      0.58402         0.011635      0.503791      0.147645
      9.15218     10.67590      0.58402         0.011635     -0.503791      0.147645
      4.76777      2.88199      0.79676         0.328026     -0.036517     -0.139520
      4.76777     13.17361      0.79676         0.328026      0.036517     -0.139520
      1.67144      8.02780      5.31033        -0.083312      0.000000     -0.043076
      8.13853      8.02780      9.58454        -0.009575      0.000000      0.089534
      3.06545     14.13510      6.43883         0.045787      0.035994      0.135800
      3.06545      1.92050      6.43883         0.045787     -0.035994      0.135800
      6.69388      0.00000      4.72443         0.206258      0.000000     -0.277048
      0.16716      0.00000      2.15215        -0.149172      0.000000      0.023818
      5.55196      6.10615      3.39812        -0.028213     -0.033340      0.040789
      5.55196      9.94945      3.39812        -0.028213      0.033340      0.040789
      3.74300     11.68192      8.89872        -0.055057     -0.077153     -0.051071
      3.74300      4.37368      8.89872        -0.055057      0.077153     -0.051071
      8.83916     12.08721      8.03453         0.068760      0.196171     -0.070808
      8.83916      3.96839      8.03453         0.068760     -0.196171     -0.070808
      6.92036     13.22331      7.06764         0.043943      0.012678     -0.026318
      6.92036      2.83229      7.06764         0.043943     -0.012678     -0.026318
      8.66060     14.50297      8.18640        -0.011507     -0.160991     -0.141648
      8.66060      1.55263      8.18640        -0.011507      0.160991     -0.141648
      3.98592      9.40357      8.04841        -0.007158     -0.106691     -0.004178
      3.98592      6.65203      8.04841        -0.007158      0.106691     -0.004178
      2.16955     10.83145      7.26055         0.047735      0.073609     -0.077518
      2.16955      5.22415      7.26055         0.047735     -0.073609     -0.077518
      9.12133     13.47556      6.02366         0.158439      0.138367     -0.108851
      9.12133      2.58004      6.02366         0.158439     -0.138367     -0.108851
      4.56865     11.28718      6.67575        -0.188438     -0.140256      0.136504
      4.56865      4.76842      6.67575        -0.188438      0.140256      0.136504
      1.41799      8.02780      8.28922        -0.243533      0.000000      0.118878
      8.11810     10.93491      4.53562         0.044171      0.073999      0.070751
      8.11810      5.12069      4.53562         0.044171     -0.073999      0.070751
      1.60691     13.76480      8.91203        -0.022749      0.103408     -0.070604
      1.60691      2.29080      8.91203        -0.022749     -0.103408     -0.070604
      6.36223     10.56027      8.96513         0.002017     -0.021536      0.046081
      6.36223      5.49533      8.96513         0.002017      0.021536      0.046081
      1.29993     10.94340      4.23533         0.015048      0.063328     -0.050703
      1.29993      5.11220      4.23533         0.015048     -0.063328     -0.050703
      3.16088      8.02780      2.28730         0.004559      0.000000     -0.046422
      4.72875      4.27226      0.30490        -0.051912      0.155607      0.029482
      4.72875     11.78334      0.30490        -0.051912     -0.155607      0.029482
      9.21775      3.91245      0.91671         0.159986     -0.407449      0.116354
      9.21775     12.14315      0.91671         0.159986      0.407449      0.116354
      0.68846      5.78221     -0.24808         0.130556     -0.046450     -0.086441
      0.68846     10.27339     -0.24808         0.130556      0.046450     -0.086441
      7.87369      5.77568     -0.00087        -0.148206     -0.082627     -0.132882
      7.87369     10.27992     -0.00087        -0.148206      0.082627     -0.132882
      4.37741      1.95569     -0.28391        -0.131352     -0.088442      0.096578
      4.37741     14.09991     -0.28391        -0.131352      0.088442      0.096578
      6.15057      2.54866      1.25558        -0.139079     -0.059691      0.203606
      6.15057     13.50694      1.25558        -0.139079      0.059691      0.203606
      9.28707      6.01398      1.99606         0.101585     -0.105845      0.090561
      9.28707     10.04162      1.99606         0.101585      0.105845      0.090561
      3.82499      2.72511      1.98670        -0.261798     -0.003508      0.188290
      3.82499     13.33049      1.98670        -0.261798      0.003508      0.188290
      5.04825      8.02780     10.42782        -0.090269      0.000000     -0.043620
      6.30428      0.00000     10.05701         0.140008      0.000000     -0.021757
     -0.32519      0.00000     10.66172        -0.402129      0.000000     -0.129894
      1.22413      2.62002      3.31620        -0.173184      0.192103     -0.267180
      1.22413     13.43558      3.31620        -0.173184     -0.192103     -0.267180
      6.05576     13.38597      9.94312        -0.112361     -0.009167     -0.090528
      6.05576      2.66963      9.94312        -0.112361      0.009167     -0.090528
      0.89677     10.59553     10.23131         0.178682     -0.067062     -0.029801
      0.89677      5.46007     10.23131         0.178682      0.067062     -0.029801
      7.94714      2.61562      3.06615         0.003764     -0.195763     -0.156015
      7.94714     13.43998      3.06615         0.003764      0.195763     -0.156015
      5.37497      0.00000      7.33741         0.126571      0.000000      0.019370
      1.46125      8.02780      7.27494        -0.046115      0.000000     -0.008818
      0.46434      8.02780      8.56561         0.322390      0.000000      0.005759
      7.30417     10.49802      4.13195        -0.093670      0.035435     -0.070927
      7.30417      5.55758      4.13195        -0.093670     -0.035435     -0.070927
      8.67977     10.19853      4.83357         0.017839     -0.011355     -0.076288
      8.67977      5.85707      4.83357         0.017839      0.011355     -0.076288
      2.22909     13.98141      8.09754        -0.024085     -0.029289      0.052054
      2.22909      2.07419      8.09754        -0.024085      0.029289      0.052054
      0.77859     14.26633      8.69685        -0.020715     -0.096411      0.032820
      0.77859      1.78927      8.69685        -0.020715      0.096411      0.032820
      7.18883     10.02707      8.95954         0.006728      0.123353     -0.042999
      7.18883      6.02853      8.95954         0.006728     -0.123353     -0.042999
      5.63397      9.90232      8.89350         0.075221     -0.025605      0.039452
      5.63397      6.15328      8.89350         0.075221      0.025605      0.039452
      1.34657      9.97812      4.44421         0.039511      0.000928      0.016876
      1.34657      6.07748      4.44421         0.039511     -0.000928      0.016876
      1.53422     11.40184      5.06357         0.075035      0.025787     -0.091165
      1.53422      4.65376      5.06357         0.075035     -0.025787     -0.091165
      2.65262      8.02780      3.12035        -0.098460      0.000000      0.079917
      4.09898      8.02780      2.57561        -0.063615      0.000000      0.000407
      4.98845      8.02780     11.40076        -0.080266      0.000000     -0.020209
      6.02473      8.02780     10.20947         0.013365      0.000000     -0.038116
      5.21767      0.00000      8.29270         0.057915      0.000000     -0.037963
     -0.54660      0.00000     11.60735        -0.077618      0.000000     -0.029160
      5.33655      0.00000     10.07155         0.026793      0.000000      0.199691
      0.64048      0.00000     10.59565         0.258428      0.000000     -0.095265
      2.14608      2.83549      3.04963         0.181661     -0.043662     -0.201463
      2.14608     13.22011      3.04963         0.181661      0.043662     -0.201463
      0.97604      1.88967      2.69002        -0.047537     -0.140653      0.108992
      0.97604     14.16593      2.69002        -0.047537      0.140653      0.108992
      5.64879     13.16894     10.79935         0.003939     -0.161100     -0.131068
      5.64879      2.88666     10.79935         0.003939      0.161100     -0.131068
      6.24735     14.37121      9.97739        -0.078755      0.031038      0.074594
      6.24735      1.68439      9.97739        -0.078755     -0.031038      0.074594
      0.02942     10.19569     10.44074        -0.200099     -0.067073     -0.102252
      0.02942      5.85991     10.44074        -0.200099      0.067073     -0.102252
      1.53588      9.83600     10.38377        -0.032625      0.215351     -0.021193
      1.53588      6.21960     10.38377        -0.032625     -0.215351     -0.021193
      8.38067      1.73376      2.98852        -0.083070      0.171401     -0.095866
      8.38067     14.32184      2.98852        -0.083070     -0.171401     -0.095866
      7.33403      2.64440      2.23961         0.023340      0.018848      0.146660
      7.33403     13.41120      2.23961         0.023340     -0.018848      0.146660
      6.30033      0.00000      5.97404        -0.063617      0.000000      0.198271
      4.48176      0.00000      6.91081        -0.027880      0.000000      0.064044
 -----------------------------------------------------------------------------------
    total drift:                               -0.006966      0.000000     -0.006777


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.1023713359 eV

  energy  without entropy=     -667.0467359038  energy(sigma->0) =     -667.07455362
 
 d Force = 0.1087215E+00[ 0.821E-01, 0.135E+00]  d Energy = 0.1094646E+00-0.743E-03
 d Force = 0.5256822E+02[ 0.530E+02, 0.522E+02]  d Ewald  = 0.5256838E+02-0.163E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.109465  1 .order   -0.108722   -0.135344   -0.082099
  (g-gl).g = 0.533E+00      g.g   = 0.653E+00  gl.gl    = 0.432E+00
 g(Force)  = 0.653E+00   g(Stress)= 0.000E+00 ortho     = 0.128E-02
 gamma     =   1.23359
 trial     =   0.20663
 opt step  =   0.52523  (harmonic =   0.52523) maximal distance =0.05752640
 next E    =  -667.164924   (d E  =  -0.17202)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4982478E-01  (-0.6642409E+01)
 number of electron     559.9999877 magnetization 
 augmentation part       34.6350770 magnetization 

  free energy =  -0.658814418290E+03  energy without entropy=  -0.658764128702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.7729548E+00  (-0.9669325E+00)
 number of electron     559.9999879 magnetization 
 augmentation part       34.3912322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3167
  0.3167

  free energy =  -0.659587373123E+03  energy without entropy=  -0.659535111076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.5434136E+00  (-0.3355079E+00)
 number of electron     559.9999874 magnetization 
 augmentation part       34.8072081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3944
  0.5836  0.2052

  free energy =  -0.659043959504E+03  energy without entropy=  -0.659036573942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1737463E-01  (-0.2529785E+00)
 number of electron     559.9999880 magnetization 
 augmentation part       34.3970924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4395
  0.9652  0.2233  0.1300

  free energy =  -0.659026584878E+03  energy without entropy=  -0.658964361590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.6105597E-01  (-0.2060309E+00)
 number of electron     559.9999876 magnetization 
 augmentation part       34.5777301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5757
  0.9945  0.9945  0.1877  0.1260

  free energy =  -0.658965528912E+03  energy without entropy=  -0.658913129490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2375787E-01  (-0.2812378E-01)
 number of electron     559.9999876 magnetization 
 augmentation part       34.6516758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  1.7871  0.8654  0.8654  0.1807  0.1280

  free energy =  -0.658941771044E+03  energy without entropy=  -0.658892043036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.4386662E-02  (-0.1518432E-01)
 number of electron     559.9999877 magnetization 
 augmentation part       34.5606934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8655
  2.2773  0.9886  0.9886  0.6309  0.1796  0.1282

  free energy =  -0.658937384381E+03  energy without entropy=  -0.658877854887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.4934495E-03  (-0.1315898E-01)
 number of electron     559.9999877 magnetization 
 augmentation part       34.5856237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8254
  2.3291  1.0280  1.0280  0.6993  0.1282  0.1794  0.3862

  free energy =  -0.658937877831E+03  energy without entropy=  -0.658882980662E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.4270230E-02  (-0.2596717E-02)
 number of electron     559.9999877 magnetization 
 augmentation part       34.5918362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8369
  2.3848  1.1353  1.1353  0.1282  0.1794  0.6253  0.6253  0.4815

  free energy =  -0.658933607601E+03  energy without entropy=  -0.658879168185E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.2455981E-04  (-0.3297461E-03)
 number of electron     559.9999877 magnetization 
 augmentation part       34.5918362 magnetization 

  free energy =  -0.658933583041E+03  energy without entropy=  -0.658879055995E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4116       2 -39.3414       3 -38.5132       4 -38.5132       5 -39.2026
       6 -37.7197       7 -37.4503       8 -37.4503       9 -42.1368      10 -42.1368
      11 -44.8392      12 -44.8392      13 -45.0273      14 -44.7008      15 -44.7398
      16 -44.7398      17 -99.8006      18 -99.8006      19-100.2750      20-100.2750
      21 -96.2007      22 -96.2007      23 -96.2115      24 -96.2115      25 -97.4265
      26 -98.5124      27 -97.0345      28 -97.0345      29 -98.6312      30 -96.4070
      31 -96.1368      32 -96.1368      33 -79.7634      34 -79.7634      35 -79.4991
      36 -79.4991      37 -79.5989      38 -79.5989      39 -79.7829      40 -79.7829
      41 -80.0882      42 -80.0882      43 -80.0159      44 -80.0159      45 -78.8369
      46 -78.8369      47 -79.6352      48 -79.6352      49 -79.8206      50 -78.4031
      51 -78.4031      52 -79.8806      53 -79.8806      54 -80.4045      55 -80.4045
      56 -78.8515      57 -78.8515      58 -77.7864      59 -75.8837      60 -75.8837
      61 -76.0554      62 -76.0554      63 -75.8308      64 -75.8308      65 -75.8463
      66 -75.8463      67 -75.8889      68 -75.8889      69 -76.1186      70 -76.1186
      71 -76.0416      72 -76.0416      73 -75.8985      74 -75.8985      75 -80.8445
      76 -79.7260      77 -81.8223      78 -78.2174      79 -78.2174      80 -80.9149
      81 -80.9149      82 -81.1363      83 -81.1363      84 -77.7876      85 -77.7876
      86 -79.5123      87 -42.5812      88 -43.2886      89 -41.3018      90 -41.3018
      91 -42.5272      92 -42.5272      93 -42.1906      94 -42.1906      95 -43.5575
      96 -43.5575      97 -43.8956      98 -43.8956      99 -44.0749     100 -44.0749
     101 -42.2523     102 -42.2523     103 -42.7597     104 -42.7597     105 -41.7406
     106 -41.6012     107 -44.6217     108 -43.9167     109 -43.8326     110 -45.7443
     111 -44.5580     112 -45.6236     113 -41.5674     114 -41.5674     115 -41.6468
     116 -41.6468     117 -44.8859     118 -44.8859     119 -43.9639     120 -43.9639
     121 -44.6585     122 -44.6585     123 -44.2490     124 -44.2490     125 -41.5868
     126 -41.5868     127 -40.3514     128 -40.3514     129 -41.8948     130 -42.6626
 
 
 
 E-fermi :  -2.1131     XC(G=0):  -4.2047     alpha+bet : -3.1975

 Fermi energy:        -2.1130577128

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0675      2.00000
      2     -31.9066      2.00000
      3     -31.2291      2.00000
      4     -31.2290      2.00000
      5     -30.4375      2.00000
      6     -30.1862      2.00000
      7     -30.1853      2.00000
      8     -30.1291      2.00000
      9     -28.7716      2.00000
     10     -28.7628      2.00000
     11     -28.1445      2.00000
     12     -28.1396      2.00000
     13     -26.5261      2.00000
     14     -25.6531      2.00000
     15     -25.6497      2.00000
     16     -25.5971      2.00000
     17     -25.5312      2.00000
     18     -25.3875      2.00000
     19     -25.1245      2.00000
     20     -25.1044      2.00000
     21     -24.7632      2.00000
     22     -24.7571      2.00000
     23     -24.6751      2.00000
     24     -24.6734      2.00000
     25     -24.6255      2.00000
     26     -24.6177      2.00000
     27     -24.6164      2.00000
     28     -24.5410      2.00000
     29     -24.4916      2.00000
     30     -24.4816      2.00000
     31     -24.2462      2.00000
     32     -24.2409      2.00000
     33     -24.1982      2.00000
     34     -24.1976      2.00000
     35     -24.1289      2.00000
     36     -24.1281      2.00000
     37     -23.9313      2.00000
     38     -23.9118      2.00000
     39     -23.8861      2.00000
     40     -23.8627      2.00000
     41     -23.6799      2.00000
     42     -23.5576      2.00000
     43     -23.5549      2.00000
     44     -23.0263      2.00000
     45     -23.0260      2.00000
     46     -22.8477      2.00000
     47     -22.8432      2.00000
     48     -22.5281      2.00000
     49     -22.3739      2.00000
     50     -22.3711      2.00000
     51     -20.6897      2.00000
     52     -20.6878      2.00000
     53     -20.5499      2.00000
     54     -20.5486      2.00000
     55     -20.5293      2.00000
     56     -20.5254      2.00000
     57     -20.5030      2.00000
     58     -20.5002      2.00000
     59     -20.1538      2.00000
     60     -20.1506      2.00000
     61     -20.1024      2.00000
     62     -20.1017      2.00000
     63     -18.7333      2.00000
     64     -18.0011      2.00000
     65     -17.0288      2.00000
     66     -16.6753      2.00000
     67     -16.5975      2.00000
     68     -16.0919      2.00000
     69     -16.0042      2.00000
     70     -15.9207      2.00000
     71     -15.6171      2.00000
     72     -15.4219      2.00000
     73     -15.3598      2.00000
     74     -15.3537      2.00000
     75     -15.3428      2.00000
     76     -15.2972      2.00000
     77     -14.7561      2.00000
     78     -14.7507      2.00000
     79     -14.7150      2.00000
     80     -14.7140      2.00000
     81     -14.7005      2.00000
     82     -14.6951      2.00000
     83     -14.4843      2.00000
     84     -14.4110      2.00000
     85     -14.2304      2.00000
     86     -14.2199      2.00000
     87     -14.0803      2.00000
     88     -14.0139      2.00000
     89     -13.9032      2.00000
     90     -13.9014      2.00000
     91     -13.7808      2.00000
     92     -13.7792      2.00000
     93     -13.7122      2.00000
     94     -13.6870      2.00000
     95     -13.6854      2.00000
     96     -13.6449      2.00000
     97     -13.6449      2.00000
     98     -13.6379      2.00000
     99     -13.5592      2.00000
    100     -13.4921      2.00000
    101     -13.2792      2.00000
    102     -13.2706      2.00000
    103     -13.2508      2.00000
    104     -13.2216      2.00000
    105     -13.0273      2.00000
    106     -12.9862      2.00000
    107     -12.3287      2.00000
    108     -12.3000      2.00000
    109     -12.2406      2.00000
    110     -12.1673      2.00000
    111     -12.1534      2.00000
    112     -12.1441      2.00000
    113     -11.9088      2.00000
    114     -11.7821      2.00000
    115     -11.7747      2.00000
    116     -11.7589      2.00000
    117     -11.6082      2.00000
    118     -11.5742      2.00000
    119     -11.5122      2.00000
    120     -11.4700      2.00000
    121     -11.4592      2.00000
    122     -11.3348      2.00000
    123     -11.2857      2.00000
    124     -11.0371      2.00000
    125     -11.0029      2.00000
    126     -10.9575      2.00000
    127     -10.9381      2.00000
    128     -10.8506      2.00000
    129     -10.8348      2.00000
    130     -10.8282      2.00000
    131     -10.8181      2.00000
    132     -10.8164      2.00000
    133     -10.5193      2.00000
    134     -10.5050      2.00000
    135     -10.4154      2.00000
    136     -10.3686      2.00000
    137     -10.3335      2.00000
    138     -10.2788      2.00000
    139     -10.1169      2.00000
    140     -10.1001      2.00000
    141     -10.0791      2.00000
    142     -10.0623      2.00000
    143      -9.9863      2.00000
    144      -9.7383      2.00000
    145      -9.6401      2.00000
    146      -9.6097      2.00000
    147      -9.5576      2.00000
    148      -9.5257      2.00000
    149      -9.1988      2.00000
    150      -9.1919      2.00000
    151      -8.8024      2.00000
    152      -8.7487      2.00000
    153      -8.7151      2.00000
    154      -8.6640      2.00000
    155      -8.5742      2.00000
    156      -8.5445      2.00000
    157      -8.5297      2.00000
    158      -8.4931      2.00000
    159      -8.4523      2.00000
    160      -8.3484      2.00000
    161      -8.3133      2.00000
    162      -8.2923      2.00000
    163      -8.2817      2.00000
    164      -8.2583      2.00000
    165      -8.1517      2.00000
    166      -8.1330      2.00000
    167      -8.1101      2.00000
    168      -8.0100      2.00000
    169      -7.9651      2.00000
    170      -7.9598      2.00000
    171      -7.9511      2.00000
    172      -7.9174      2.00000
    173      -7.8933      2.00000
    174      -7.8324      2.00000
    175      -7.8118      2.00000
    176      -7.7909      2.00000
    177      -7.7389      2.00000
    178      -7.7365      2.00000
    179      -7.6969      2.00000
    180      -7.6894      2.00000
    181      -7.6663      2.00000
    182      -7.6432      2.00000
    183      -7.6254      2.00000
    184      -7.5237      2.00000
    185      -7.4651      2.00000
    186      -7.4630      2.00000
    187      -7.4458      2.00000
    188      -7.3205      2.00000
    189      -7.3155      2.00000
    190      -7.2723      2.00000
    191      -7.2686      2.00000
    192      -7.2666      2.00000
    193      -7.2598      2.00000
    194      -7.2342      2.00000
    195      -7.1968      2.00000
    196      -7.1781      2.00000
    197      -7.1634      2.00000
    198      -7.0929      2.00000
    199      -7.0643      2.00000
    200      -6.8483      2.00000
    201      -6.7049      2.00000
    202      -6.6957      2.00000
    203      -6.6408      2.00000
    204      -6.5539      2.00000
    205      -6.5337      2.00000
    206      -6.4867      2.00000
    207      -6.4602      2.00000
    208      -6.3600      2.00000
    209      -6.3511      2.00000
    210      -6.2780      2.00000
    211      -6.2480      2.00000
    212      -6.2449      2.00000
    213      -6.1667      2.00000
    214      -6.1118      2.00000
    215      -6.0390      2.00000
    216      -6.0351      2.00000
    217      -6.0300      2.00000
    218      -5.8942      2.00000
    219      -5.8920      2.00000
    220      -5.7945      2.00000
    221      -5.7541      2.00000
    222      -5.7084      2.00000
    223      -5.6702      2.00000
    224      -5.6547      2.00000
    225      -5.5753      2.00000
    226      -5.4272      2.00000
    227      -5.4012      2.00000
    228      -5.2773      2.00000
    229      -5.2033      2.00000
    230      -5.1631      2.00000
    231      -5.0874      2.00000
    232      -5.0650      2.00000
    233      -5.0152      2.00000
    234      -4.9708      2.00000
    235      -4.9408      2.00000
    236      -4.9210      2.00000
    237      -4.9139      2.00000
    238      -4.8575      2.00000
    239      -4.6789      2.00000
    240      -4.5574      2.00000
    241      -4.5490      2.00000
    242      -4.5236      2.00000
    243      -4.5077      2.00000
    244      -4.4762      2.00000
    245      -4.4437      2.00000
    246      -4.4098      2.00000
    247      -4.3779      2.00000
    248      -4.3380      2.00000
    249      -4.3106      2.00000
    250      -4.3010      2.00000
    251      -4.2746      2.00000
    252      -4.2392      2.00000
    253      -4.1964      2.00000
    254      -4.1730      2.00000
    255      -4.1726      2.00000
    256      -4.1474      2.00000
    257      -4.1016      2.00000
    258      -4.0640      2.00000
    259      -4.0362      2.00000
    260      -4.0070      2.00000
    261      -3.9784      2.00000
    262      -3.9637      2.00000
    263      -3.9087      2.00000
    264      -3.8596      2.00000
    265      -3.8290      2.00000
    266      -3.8273      2.00000
    267      -3.7845      2.00000
    268      -3.6654      2.00000
    269      -2.5912      2.00000
    270      -2.5410      2.00000
    271      -2.3387      2.00000
    272      -2.3308      2.00000
    273      -2.2948      2.00000
    274      -2.2849      2.00000
    275      -2.2506      1.99990
    276      -2.2406      1.99969
    277      -2.2003      1.98644
    278      -2.1849      1.95797
    279      -2.1709      1.89824
    280      -2.1462      1.65106
    281      -2.1275      1.31723
    282      -1.2096      0.00000
    283      -0.4148      0.00000
    284      -0.0910      0.00000
    285       0.1254      0.00000
    286       0.3653      0.00000
    287       0.3678      0.00000
    288       0.5924      0.00000
    289       0.8737      0.00000
    290       1.1047      0.00000
    291       1.1629      0.00000
    292       1.2147      0.00000
    293       1.3698      0.00000
    294       1.5249      0.00000
    295       1.7218      0.00000
    296       1.8546      0.00000
    297       2.0158      0.00000
    298       2.0341      0.00000
    299       2.1023      0.00000
    300       2.1447      0.00000
    301       2.2171      0.00000
    302       2.2717      0.00000
    303       2.2841      0.00000
    304       2.3696      0.00000
    305       2.3821      0.00000
    306       2.4265      0.00000
    307       2.4513      0.00000
    308       2.4996      0.00000
    309       2.5358      0.00000
    310       2.6109      0.00000
    311       2.6618      0.00000
    312       2.6979      0.00000
    313       2.7889      0.00000
    314       2.8389      0.00000
    315       2.8394      0.00000
    316       2.8946      0.00000
    317       2.9184      0.00000
    318       3.0118      0.00000
    319       3.0568      0.00000
    320       3.0753      0.00000
    321       3.0932      0.00000
    322       3.1803      0.00000
    323       3.2358      0.00000
    324       3.2420      0.00000
    325       3.2935      0.00000
    326       3.3534      0.00000
    327       3.3745      0.00000
    328       3.3949      0.00000
    329       3.4474      0.00000
    330       3.4690      0.00000
    331       3.5145      0.00000
    332       3.5894      0.00000
    333       3.6064      0.00000
    334       3.6455      0.00000
    335       3.6842      0.00000
    336       3.7222      0.00000
    337       3.7282      0.00000
    338       3.7727      0.00000
    339       3.7940      0.00000
    340       3.8238      0.00000
    341       3.8739      0.00000
    342       3.8847      0.00000
    343       3.8879      0.00000
    344       3.9733      0.00000
    345       3.9837      0.00000
    346       3.9932      0.00000
    347       4.0037      0.00000
    348       4.0791      0.00000
    349       4.1100      0.00000
    350       4.1522      0.00000
    351       4.1947      0.00000
    352       4.1991      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0675      2.00000
      2     -31.9066      2.00000
      3     -31.2291      2.00000
      4     -31.2290      2.00000
      5     -30.4375      2.00000
      6     -30.1862      2.00000
      7     -30.1853      2.00000
      8     -30.1291      2.00000
      9     -28.7715      2.00000
     10     -28.7627      2.00000
     11     -28.1446      2.00000
     12     -28.1398      2.00000
     13     -26.5261      2.00000
     14     -25.6532      2.00000
     15     -25.6498      2.00000
     16     -25.5971      2.00000
     17     -25.5312      2.00000
     18     -25.3875      2.00000
     19     -25.1244      2.00000
     20     -25.1044      2.00000
     21     -24.7621      2.00000
     22     -24.7561      2.00000
     23     -24.6754      2.00000
     24     -24.6738      2.00000
     25     -24.6278      2.00000
     26     -24.6172      2.00000
     27     -24.6159      2.00000
     28     -24.5464      2.00000
     29     -24.4889      2.00000
     30     -24.4754      2.00000
     31     -24.2462      2.00000
     32     -24.2407      2.00000
     33     -24.2025      2.00000
     34     -24.2010      2.00000
     35     -24.1271      2.00000
     36     -24.1254      2.00000
     37     -23.9313      2.00000
     38     -23.9121      2.00000
     39     -23.8860      2.00000
     40     -23.8627      2.00000
     41     -23.6800      2.00000
     42     -23.5576      2.00000
     43     -23.5549      2.00000
     44     -23.0263      2.00000
     45     -23.0260      2.00000
     46     -22.8496      2.00000
     47     -22.8450      2.00000
     48     -22.5281      2.00000
     49     -22.3715      2.00000
     50     -22.3688      2.00000
     51     -20.6897      2.00000
     52     -20.6878      2.00000
     53     -20.5500      2.00000
     54     -20.5487      2.00000
     55     -20.5273      2.00000
     56     -20.5234      2.00000
     57     -20.5048      2.00000
     58     -20.5021      2.00000
     59     -20.1538      2.00000
     60     -20.1506      2.00000
     61     -20.1033      2.00000
     62     -20.1026      2.00000
     63     -18.7333      2.00000
     64     -18.0010      2.00000
     65     -17.0288      2.00000
     66     -16.6755      2.00000
     67     -16.5975      2.00000
     68     -16.0915      2.00000
     69     -16.0042      2.00000
     70     -15.9206      2.00000
     71     -15.6171      2.00000
     72     -15.4217      2.00000
     73     -15.3605      2.00000
     74     -15.3536      2.00000
     75     -15.3425      2.00000
     76     -15.2976      2.00000
     77     -14.7547      2.00000
     78     -14.7502      2.00000
     79     -14.7143      2.00000
     80     -14.7139      2.00000
     81     -14.7000      2.00000
     82     -14.6945      2.00000
     83     -14.4724      2.00000
     84     -14.4169      2.00000
     85     -14.2289      2.00000
     86     -14.1940      2.00000
     87     -14.1181      2.00000
     88     -14.0139      2.00000
     89     -13.9032      2.00000
     90     -13.9020      2.00000
     91     -13.7808      2.00000
     92     -13.7797      2.00000
     93     -13.7113      2.00000
     94     -13.6893      2.00000
     95     -13.6855      2.00000
     96     -13.6494      2.00000
     97     -13.6440      2.00000
     98     -13.6306      2.00000
     99     -13.5609      2.00000
    100     -13.4932      2.00000
    101     -13.3099      2.00000
    102     -13.2831      2.00000
    103     -13.2290      2.00000
    104     -13.2204      2.00000
    105     -13.0107      2.00000
    106     -12.9646      2.00000
    107     -12.3364      2.00000
    108     -12.2965      2.00000
    109     -12.2461      2.00000
    110     -12.1859      2.00000
    111     -12.1738      2.00000
    112     -12.1299      2.00000
    113     -11.8998      2.00000
    114     -11.7932      2.00000
    115     -11.7857      2.00000
    116     -11.7750      2.00000
    117     -11.5997      2.00000
    118     -11.5867      2.00000
    119     -11.5171      2.00000
    120     -11.4343      2.00000
    121     -11.4304      2.00000
    122     -11.3278      2.00000
    123     -11.2905      2.00000
    124     -11.0389      2.00000
    125     -10.9600      2.00000
    126     -10.8618      2.00000
    127     -10.8490      2.00000
    128     -10.8416      2.00000
    129     -10.8256      2.00000
    130     -10.8124      2.00000
    131     -10.7836      2.00000
    132     -10.7449      2.00000
    133     -10.6895      2.00000
    134     -10.6063      2.00000
    135     -10.5012      2.00000
    136     -10.4986      2.00000
    137     -10.4257      2.00000
    138     -10.2843      2.00000
    139     -10.1094      2.00000
    140     -10.1080      2.00000
    141     -10.0817      2.00000
    142     -10.0652      2.00000
    143      -9.9917      2.00000
    144      -9.7089      2.00000
    145      -9.5681      2.00000
    146      -9.5415      2.00000
    147      -9.5275      2.00000
    148      -9.5010      2.00000
    149      -9.1395      2.00000
    150      -9.1250      2.00000
    151      -8.8411      2.00000
    152      -8.8088      2.00000
    153      -8.7018      2.00000
    154      -8.6352      2.00000
    155      -8.6284      2.00000
    156      -8.5768      2.00000
    157      -8.5454      2.00000
    158      -8.5409      2.00000
    159      -8.4731      2.00000
    160      -8.3637      2.00000
    161      -8.2986      2.00000
    162      -8.2837      2.00000
    163      -8.2822      2.00000
    164      -8.2424      2.00000
    165      -8.1477      2.00000
    166      -8.0822      2.00000
    167      -8.0640      2.00000
    168      -7.9972      2.00000
    169      -7.9635      2.00000
    170      -7.9428      2.00000
    171      -7.9086      2.00000
    172      -7.9084      2.00000
    173      -7.8723      2.00000
    174      -7.8637      2.00000
    175      -7.8512      2.00000
    176      -7.8062      2.00000
    177      -7.7445      2.00000
    178      -7.7234      2.00000
    179      -7.7191      2.00000
    180      -7.6962      2.00000
    181      -7.6811      2.00000
    182      -7.6370      2.00000
    183      -7.6000      2.00000
    184      -7.4997      2.00000
    185      -7.4657      2.00000
    186      -7.4572      2.00000
    187      -7.4495      2.00000
    188      -7.3040      2.00000
    189      -7.2932      2.00000
    190      -7.2882      2.00000
    191      -7.2837      2.00000
    192      -7.2745      2.00000
    193      -7.2542      2.00000
    194      -7.2310      2.00000
    195      -7.2022      2.00000
    196      -7.1859      2.00000
    197      -7.1734      2.00000
    198      -7.0924      2.00000
    199      -7.0712      2.00000
    200      -6.8389      2.00000
    201      -6.7140      2.00000
    202      -6.7003      2.00000
    203      -6.6301      2.00000
    204      -6.5618      2.00000
    205      -6.5504      2.00000
    206      -6.4911      2.00000
    207      -6.4728      2.00000
    208      -6.3563      2.00000
    209      -6.3355      2.00000
    210      -6.2841      2.00000
    211      -6.2562      2.00000
    212      -6.2385      2.00000
    213      -6.1772      2.00000
    214      -6.1050      2.00000
    215      -6.0341      2.00000
    216      -6.0249      2.00000
    217      -6.0223      2.00000
    218      -5.9002      2.00000
    219      -5.8936      2.00000
    220      -5.7860      2.00000
    221      -5.7505      2.00000
    222      -5.7148      2.00000
    223      -5.6702      2.00000
    224      -5.6480      2.00000
    225      -5.5874      2.00000
    226      -5.4360      2.00000
    227      -5.4042      2.00000
    228      -5.2748      2.00000
    229      -5.2231      2.00000
    230      -5.1660      2.00000
    231      -5.0961      2.00000
    232      -5.0616      2.00000
    233      -5.0178      2.00000
    234      -4.9711      2.00000
    235      -4.9409      2.00000
    236      -4.9266      2.00000
    237      -4.9163      2.00000
    238      -4.8601      2.00000
    239      -4.6969      2.00000
    240      -4.5697      2.00000
    241      -4.5379      2.00000
    242      -4.5125      2.00000
    243      -4.5124      2.00000
    244      -4.4673      2.00000
    245      -4.4636      2.00000
    246      -4.4053      2.00000
    247      -4.4005      2.00000
    248      -4.3337      2.00000
    249      -4.3071      2.00000
    250      -4.2857      2.00000
    251      -4.2618      2.00000
    252      -4.2543      2.00000
    253      -4.1903      2.00000
    254      -4.1748      2.00000
    255      -4.1739      2.00000
    256      -4.1411      2.00000
    257      -4.1035      2.00000
    258      -4.0698      2.00000
    259      -4.0352      2.00000
    260      -4.0104      2.00000
    261      -4.0053      2.00000
    262      -3.9689      2.00000
    263      -3.9079      2.00000
    264      -3.8575      2.00000
    265      -3.8397      2.00000
    266      -3.8205      2.00000
    267      -3.7808      2.00000
    268      -3.6646      2.00000
    269      -2.5907      2.00000
    270      -2.5402      2.00000
    271      -2.3200      2.00000
    272      -2.3161      2.00000
    273      -2.2874      2.00000
    274      -2.2715      1.99999
    275      -2.2672      1.99999
    276      -2.2606      1.99997
    277      -2.1986      1.98445
    278      -2.1841      1.95558
    279      -2.1520      1.72987
    280      -2.1323      1.41408
    281      -2.0558      0.10554
    282      -0.9013      0.00000
    283      -0.6588      0.00000
    284      -0.2490      0.00000
    285      -0.2118      0.00000
    286       0.1371      0.00000
    287       0.7199      0.00000
    288       0.8714      0.00000
    289       0.9490      0.00000
    290       1.0279      0.00000
    291       1.1797      0.00000
    292       1.2032      0.00000
    293       1.5881      0.00000
    294       1.6374      0.00000
    295       1.6751      0.00000
    296       1.7814      0.00000
    297       1.8396      0.00000
    298       1.8537      0.00000
    299       1.9817      0.00000
    300       2.0749      0.00000
    301       2.1773      0.00000
    302       2.2571      0.00000
    303       2.3045      0.00000
    304       2.4011      0.00000
    305       2.4159      0.00000
    306       2.5074      0.00000
    307       2.5603      0.00000
    308       2.5906      0.00000
    309       2.6422      0.00000
    310       2.7100      0.00000
    311       2.7950      0.00000
    312       2.7953      0.00000
    313       2.8567      0.00000
    314       2.8849      0.00000
    315       2.9106      0.00000
    316       2.9656      0.00000
    317       3.0249      0.00000
    318       3.0254      0.00000
    319       3.0728      0.00000
    320       3.0833      0.00000
    321       3.1248      0.00000
    322       3.1994      0.00000
    323       3.2336      0.00000
    324       3.2484      0.00000
    325       3.2492      0.00000
    326       3.3194      0.00000
    327       3.3213      0.00000
    328       3.3981      0.00000
    329       3.4204      0.00000
    330       3.4626      0.00000
    331       3.4817      0.00000
    332       3.4833      0.00000
    333       3.5437      0.00000
    334       3.5830      0.00000
    335       3.6195      0.00000
    336       3.6409      0.00000
    337       3.6815      0.00000
    338       3.7322      0.00000
    339       3.7978      0.00000
    340       3.8107      0.00000
    341       3.8290      0.00000
    342       3.8893      0.00000
    343       3.9324      0.00000
    344       3.9653      0.00000
    345       3.9688      0.00000
    346       3.9975      0.00000
    347       4.0056      0.00000
    348       4.0400      0.00000
    349       4.0928      0.00000
    350       4.1197      0.00000
    351       4.1265      0.00000
    352       4.1988      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.309   0.000  -0.002   0.003   0.000  -0.001   0.003
 -0.309  -1.856   0.000  -0.002   0.005   0.000  -0.002   0.005
  0.000   0.000 -17.278  -0.000   0.000 -17.013  -0.000   0.000
 -0.002  -0.002  -0.000 -17.296  -0.004  -0.000 -17.030  -0.004
  0.003   0.005   0.000  -0.004 -17.301   0.000  -0.004 -17.035
  0.000   0.000 -17.013  -0.000   0.000 -16.745  -0.000   0.000
 -0.001  -0.002  -0.000 -17.030  -0.004  -0.000 -16.761  -0.003
  0.003   0.005   0.000  -0.004 -17.035   0.000  -0.003 -16.766
  0.000   0.000   0.004   0.000   0.000   0.003   0.000   0.000
 -0.000  -0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.002  -0.000  -0.003  -0.002
 -0.003  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.009  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.040   0.069   0.000   0.041  -0.070   0.000   0.000   0.002   0.002   0.006
 -0.006   0.203   0.000   0.095  -0.185   0.000  -0.072   0.143   0.000   0.000  -0.010  -0.014  -0.021
  0.000   0.000   4.227   0.000   0.000  -2.080   0.000   0.000  -0.077   0.079   0.000   0.000   0.000
 -0.040   0.095   0.000   2.783  -0.467   0.000  -0.843   0.417   0.000   0.000  -0.010  -0.021  -0.046
  0.069  -0.185   0.000  -0.467   2.478   0.000   0.417  -0.591   0.000   0.000   0.028  -0.010   0.008
  0.000   0.000  -2.080   0.000   0.000   1.949   0.000   0.000   0.064  -0.066   0.000   0.000   0.000
  0.041  -0.072   0.000  -0.843   0.417   0.000   0.912  -0.368   0.000   0.000   0.014   0.012   0.040
 -0.070   0.143   0.000   0.417  -0.591   0.000  -0.368   0.711   0.000   0.000  -0.021   0.012  -0.014
  0.000   0.000  -0.077   0.000   0.000   0.064   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.079   0.000   0.000  -0.066   0.000   0.000  -0.004   0.010   0.000   0.000   0.000
  0.002  -0.010   0.000  -0.010   0.028   0.000   0.014  -0.021   0.000   0.000   0.002  -0.000   0.002
  0.002  -0.014   0.000  -0.021  -0.010   0.000   0.012   0.012   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.021   0.000  -0.046   0.008   0.000   0.040  -0.014   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196332
  Edisp (eV):   -8.23608

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89389.43823 87813.21437-99797.42288    -0.00000    -0.00000    47.60664
  Hartree 98445.99852 97612.73597-86372.60167    -0.00000    -0.00000   107.28063
  E(xc)   -2500.40356 -2504.42940 -2504.38998     0.00000    -0.00000     0.32111
  Local  ************************178441.95273     0.00000     0.00000  -163.75863
  n-local  -660.96952  -676.82656  -678.79188    -0.00000     0.00000    -5.09191
  augment   148.53627   160.50991   161.95230    -0.00000    -0.00000    -0.48074
  Kinetic 10090.75930 10302.48577 10278.73367     0.00000     0.00000    12.94460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.55282    -9.36853    -7.30908    -0.00000     0.00000     0.21548
  -------------------------------------------------------------------------------------
  Total      -3.04798     2.58536    -9.22886     0.00000     0.00000    -0.96283
  in kB      -1.32539     1.12423    -4.01310     0.00000     0.00000    -0.41868
  external pressure =       -1.40 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.154E+03 -.176E-11 0.860E+03   -.152E+03 0.853E-13 -.861E+03   -.177E+01 0.000E+00 0.995E+00   -.537E-01 -.120E-12 0.510E-01
   -.144E+03 -.963E-12 -.417E+02   0.143E+03 0.150E-12 0.382E+02   0.382E+00 0.000E+00 0.347E+01   -.974E-02 -.480E-12 0.258E-01
   0.685E+02 -.523E+02 0.158E+03   -.687E+02 0.520E+02 -.161E+03   0.106E+00 0.289E+00 0.290E+01   0.185E-02 -.854E-02 -.286E-03
   0.685E+02 0.523E+02 0.158E+03   -.687E+02 -.520E+02 -.161E+03   0.106E+00 -.289E+00 0.290E+01   0.185E-02 0.854E-02 -.286E-03
   -.106E+03 0.160E-11 0.299E+02   0.107E+03 -.117E-12 -.315E+02   -.660E+00 0.000E+00 0.165E+01   0.212E-03 -.231E-12 0.346E-01
   0.152E+03 -.250E-11 0.105E+04   -.149E+03 -.404E-13 -.105E+04   -.283E+01 0.000E+00 0.699E+00   0.545E-01 -.144E-12 -.580E-01
   -.670E+02 -.913E+02 0.861E+03   0.678E+02 0.916E+02 -.864E+03   -.785E+00 -.153E+00 0.214E+01   0.754E-01 -.535E-02 0.124E-01
   -.670E+02 0.913E+02 0.861E+03   0.678E+02 -.916E+02 -.864E+03   -.785E+00 0.153E+00 0.214E+01   0.754E-01 0.535E-02 0.124E-01
   -.374E+01 -.872E+01 0.894E+02   0.292E+01 0.845E+01 -.911E+02   0.855E+00 0.221E+00 0.160E+01   -.242E-02 -.171E-02 0.127E-01
   -.374E+01 0.872E+01 0.894E+02   0.292E+01 -.845E+01 -.911E+02   0.855E+00 -.221E+00 0.160E+01   -.242E-02 0.171E-02 0.127E-01
   0.897E+01 0.689E+01 -.210E+03   -.976E+01 -.609E+01 0.209E+03   0.852E+00 -.809E+00 0.814E+00   0.212E-02 -.504E-02 0.519E-02
   0.897E+01 -.689E+01 -.210E+03   -.976E+01 0.609E+01 0.209E+03   0.852E+00 0.809E+00 0.814E+00   0.212E-02 0.504E-02 0.519E-02
   0.447E+01 0.239E-12 -.213E+03   -.417E+01 -.530E-13 0.213E+03   -.240E+00 0.000E+00 0.681E+00   -.276E-02 -.269E-12 0.288E-02
   0.239E+02 0.428E-12 -.277E+03   -.240E+02 -.172E-13 0.275E+03   0.968E-01 0.000E+00 0.208E+01   -.516E-02 0.978E-13 0.760E-02
   0.195E+01 -.237E+02 -.172E+03   -.649E+00 0.229E+02 0.172E+03   -.124E+01 0.866E+00 0.271E+00   -.106E-02 -.129E-02 0.444E-02
   0.195E+01 0.237E+02 -.172E+03   -.649E+00 -.229E+02 0.172E+03   -.124E+01 -.866E+00 0.271E+00   -.106E-02 0.129E-02 0.444E-02
   0.735E+00 0.246E+02 -.337E+03   0.199E+01 -.256E+02 0.329E+03   -.240E+01 0.919E+00 0.733E+01   -.664E-02 -.378E-02 0.196E-01
   0.735E+00 -.246E+02 -.337E+03   0.199E+01 0.256E+02 0.329E+03   -.240E+01 -.919E+00 0.733E+01   -.664E-02 0.378E-02 0.196E-01
   0.260E+02 -.280E+01 -.380E+03   -.248E+02 0.527E+01 0.379E+03   -.121E+01 -.218E+01 0.854E+00   -.141E-02 -.141E-01 0.214E-01
   0.260E+02 0.280E+01 -.380E+03   -.248E+02 -.527E+01 0.379E+03   -.121E+01 0.218E+01 0.854E+00   -.141E-02 0.141E-01 0.214E-01
   0.103E+02 0.750E+01 0.724E+03   -.108E+02 -.616E+01 -.728E+03   0.510E+00 -.141E+01 0.371E+01   -.745E-02 -.163E-03 0.444E-01
   0.103E+02 -.750E+01 0.724E+03   -.108E+02 0.616E+01 -.728E+03   0.510E+00 0.141E+01 0.371E+01   -.745E-02 0.163E-03 0.444E-01
   -.881E+01 0.410E+02 0.668E+03   0.897E+01 -.398E+02 -.672E+03   -.472E+00 -.136E+01 0.418E+01   0.137E-03 -.268E-02 -.388E-01
   -.881E+01 -.410E+02 0.668E+03   0.897E+01 0.398E+02 -.672E+03   -.472E+00 0.136E+01 0.418E+01   0.137E-03 0.268E-02 -.388E-01
   0.108E+03 0.194E-11 0.142E+01   -.108E+03 0.100E-12 -.170E+01   -.690E-01 0.000E+00 0.170E+00   0.390E-02 -.194E-12 0.287E-01
   -.308E+02 -.452E-11 -.774E+03   0.311E+02 -.890E-14 0.775E+03   -.308E+00 0.000E+00 -.324E+00   0.136E-01 0.696E-12 0.495E-02
   -.232E+02 -.885E+02 -.187E+03   0.234E+02 0.884E+02 0.186E+03   -.151E+00 0.162E+00 0.152E+01   0.101E-01 -.463E-02 0.301E-01
   -.232E+02 0.885E+02 -.187E+03   0.234E+02 -.884E+02 0.186E+03   -.151E+00 -.162E+00 0.152E+01   0.101E-01 0.463E-02 0.301E-01
   0.515E+02 0.625E-12 0.191E+03   -.505E+02 -.862E-13 -.195E+03   -.973E+00 0.000E+00 0.414E+01   0.503E-05 -.217E-12 0.157E-01
   0.319E+02 -.894E-12 0.677E+03   -.323E+02 -.231E-13 -.678E+03   0.372E+00 0.000E+00 0.142E+01   -.132E-01 -.510E-14 -.912E-02
   -.908E+00 -.554E+02 0.311E+03   0.421E+00 0.553E+02 -.312E+03   0.497E+00 0.808E-01 0.102E+01   -.134E-01 -.122E-02 0.153E-01
   -.908E+00 0.554E+02 0.311E+03   0.421E+00 -.553E+02 -.312E+03   0.497E+00 -.808E-01 0.102E+01   -.134E-01 0.122E-02 0.153E-01
   0.618E+01 -.175E+03 -.872E+03   -.659E+01 0.198E+03 0.909E+03   0.351E+00 -.229E+02 -.372E+02   -.119E-01 -.180E-01 0.244E-01
   0.618E+01 0.175E+03 -.872E+03   -.659E+01 -.198E+03 0.909E+03   0.351E+00 0.229E+02 -.372E+02   -.119E-01 0.180E-01 0.244E-01
   -.542E+02 0.269E+03 -.592E+03   0.566E+02 -.304E+03 0.610E+03   -.230E+01 0.349E+02 -.187E+02   -.238E-03 -.329E-02 0.126E-01
   -.542E+02 -.269E+03 -.592E+03   0.566E+02 0.304E+03 0.610E+03   -.230E+01 -.349E+02 -.187E+02   -.238E-03 0.329E-02 0.126E-01
   0.239E+03 0.164E+02 -.240E+03   -.278E+03 -.143E+02 0.225E+03   0.391E+02 -.200E+01 0.149E+02   -.116E-02 -.151E-01 0.165E-01
   0.239E+03 -.164E+02 -.240E+03   -.278E+03 0.143E+02 0.225E+03   0.391E+02 0.200E+01 0.149E+02   -.116E-02 0.151E-01 0.165E-01
   -.514E+02 -.171E+03 -.625E+03   0.611E+02 0.193E+03 0.644E+03   -.978E+01 -.225E+02 -.189E+02   -.102E-01 -.216E-02 0.161E-01
   -.514E+02 0.171E+03 -.625E+03   0.611E+02 -.193E+03 0.644E+03   -.978E+01 0.225E+02 -.189E+02   -.102E-01 0.216E-02 0.161E-01
   -.732E+02 0.205E+03 -.505E+03   0.874E+02 -.241E+03 0.509E+03   -.142E+02 0.365E+02 -.374E+01   -.147E-01 -.166E-01 0.238E-01
   -.732E+02 -.205E+03 -.505E+03   0.874E+02 0.241E+03 0.509E+03   -.142E+02 -.365E+02 -.374E+01   -.147E-01 0.166E-01 0.238E-01
   0.261E+03 0.118E+02 -.228E+03   -.301E+03 -.164E+02 0.207E+03   0.404E+02 0.470E+01 0.214E+02   0.125E-01 -.123E-01 0.198E-01
   0.261E+03 -.118E+02 -.228E+03   -.301E+03 0.164E+02 0.207E+03   0.404E+02 -.470E+01 0.214E+02   0.125E-01 0.123E-01 0.198E-01
   -.140E+03 -.229E+02 0.778E+02   0.166E+03 0.278E+02 -.124E+03   -.263E+02 -.478E+01 0.465E+02   -.686E-02 -.450E-02 0.294E-01
   -.140E+03 0.229E+02 0.778E+02   0.166E+03 -.278E+02 -.124E+03   -.263E+02 0.478E+01 0.465E+02   -.686E-02 0.450E-02 0.294E-01
   -.161E+03 -.662E+02 -.137E+02   0.189E+03 0.793E+02 -.246E+02   -.281E+02 -.132E+02 0.384E+02   -.318E-02 -.502E-02 0.325E-01
   -.161E+03 0.662E+02 -.137E+02   0.189E+03 -.793E+02 -.246E+02   -.281E+02 0.132E+02 0.384E+02   -.318E-02 0.502E-02 0.325E-01
   0.105E+03 -.144E-11 -.534E+03   -.815E+02 0.157E-12 0.550E+03   -.238E+02 0.000E+00 -.161E+02   0.280E-01 0.415E-12 0.472E-01
   0.264E+02 0.728E+02 0.891E+01   -.253E+02 -.335E+02 -.279E+01   -.104E+01 -.394E+02 -.607E+01   -.169E-02 -.103E-01 0.147E-01
   0.264E+02 -.728E+02 0.891E+01   -.253E+02 0.335E+02 -.279E+01   -.104E+01 0.394E+02 -.607E+01   -.169E-02 0.103E-01 0.147E-01
   -.922E+02 -.545E+02 -.743E+03   0.108E+03 0.417E+02 0.773E+03   -.153E+02 0.128E+02 -.293E+02   0.549E-03 -.101E-02 0.578E-02
   -.922E+02 0.545E+02 -.743E+03   0.108E+03 -.417E+02 0.773E+03   -.153E+02 -.128E+02 -.293E+02   0.549E-03 0.101E-02 0.578E-02
   -.111E+03 0.113E+02 -.658E+03   0.109E+03 0.239E+02 0.665E+03   0.127E+01 -.351E+02 -.679E+01   -.991E-02 0.117E-02 0.624E-02
   -.111E+03 -.113E+02 -.658E+03   0.109E+03 -.239E+02 0.665E+03   0.127E+01 0.351E+02 -.679E+01   -.991E-02 -.117E-02 0.624E-02
   -.309E+02 0.318E+02 0.133E+03   0.251E+02 -.175E+02 -.170E+03   0.562E+01 -.144E+02 0.364E+02   0.141E-01 -.706E-02 0.221E-01
   -.309E+02 -.318E+02 0.133E+03   0.251E+02 0.175E+02 -.170E+03   0.562E+01 0.144E+02 0.364E+02   0.141E-01 0.706E-02 0.221E-01
   -.302E+01 0.169E-11 0.514E+03   -.126E+02 0.436E-13 -.556E+03   0.152E+02 0.000E+00 0.420E+02   0.136E-01 -.432E-12 0.192E-01
   -.246E+02 -.267E+03 0.856E+03   0.267E+02 0.312E+03 -.874E+03   -.206E+01 -.445E+02 0.182E+02   0.126E-02 -.261E-01 -.451E-02
   -.246E+02 0.267E+03 0.856E+03   0.267E+02 -.312E+03 -.874E+03   -.206E+01 0.445E+02 0.182E+02   0.126E-02 0.261E-01 -.451E-02
   -.167E+02 0.319E+03 0.692E+03   0.172E+02 -.362E+03 -.692E+03   -.399E+00 0.433E+02 0.206E+00   -.404E-02 -.387E-01 0.935E-02
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 -----------------------------------------------------------------------------------------------
   0.530E+02 0.731E-10 -.237E+03   0.853E-13 -.478E-12 0.435E-11   -.530E+02 0.000E+00 0.236E+03   -.992E-02 0.314E-11 0.103E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.15928      8.02780      1.19015         0.049011      0.000000      0.080528
      4.85663      8.02780      5.52291        -0.086121      0.000000      0.038721
      5.40443     13.01303      4.13934        -0.055824      0.017143     -0.049742
      5.40443      3.04257      4.13934        -0.055824     -0.017143     -0.049742
      0.67587      0.00000      5.11329         0.208693      0.000000      0.041416
      2.81593      0.00000      0.36648         0.034313      0.000000      0.001599
      2.70945      5.43670      1.42787         0.086992      0.040835     -0.063210
      2.70945     10.61890      1.42787         0.086992     -0.040835     -0.063210
      9.31308     11.88747      2.99467         0.055494     -0.007059     -0.023074
      9.31308      4.16813      2.99467         0.055494      0.007059     -0.023074
      1.11584     11.84734      8.61547         0.000836     -0.048609      0.057787
      1.11584      4.20826      8.61547         0.000836      0.048609      0.057787
      7.91505      0.00000      9.00523        -0.001793      0.000000      0.099004
      3.22151      8.02780      9.24516        -0.083309      0.000000      0.042423
      5.63022     12.32880      8.21293         0.069443      0.068060      0.172221
      5.63022      3.72680      8.21293         0.069443     -0.068060      0.172221
      8.39170     13.30286      7.25768         0.298083     -0.068810     -0.189267
      8.39170      2.75274      7.25768         0.298083      0.068810     -0.189267
      3.59168     10.80116      7.68390        -0.000164      0.222521     -0.094207
      3.59168      5.25444      7.68390        -0.000164     -0.222521     -0.094207
      9.15366      5.39153      0.58805         0.028406     -0.055654     -0.074805
      9.15366     10.66407      0.58805         0.028406      0.055654     -0.074805
      4.77271      2.87836      0.78988        -0.313639     -0.086151      0.577783
      4.77271     13.17724      0.78988        -0.313639      0.086151      0.577783
      1.65903      8.02780      5.31396        -0.086429      0.000000     -0.056090
      8.13473      8.02780      9.61943         0.006461      0.000000      0.076482
      3.07761     14.14140      6.44907         0.056996      0.031341      0.143993
      3.07761      1.91420      6.44907         0.056996     -0.031341      0.143993
      6.70043      0.00000      4.72957         0.127450      0.000000     -0.013841
      0.15493      0.00000      2.13508        -0.158826      0.000000      0.066942
      5.54563      6.10428      3.39661        -0.010230     -0.030315      0.060732
      5.54563      9.95132      3.39661        -0.010230      0.030315      0.060732
      3.72675     11.67359      8.91750        -0.032437     -0.127541     -0.120326
      3.72675      4.38201      8.91750        -0.032437      0.127541     -0.120326
      8.84084     12.08652      8.03696         0.108977      0.123989      0.039008
      8.84084      3.96908      8.03696         0.108977     -0.123989      0.039008
      6.92234     13.20486      7.06493        -0.091175      0.093193      0.018119
      6.92234      2.85074      7.06493        -0.091175     -0.093193      0.018119
      8.65414     14.49998      8.19302        -0.066459     -0.143344     -0.101220
      8.65414      1.55562      8.19302        -0.066459      0.143344     -0.101220
      3.98579      9.39988      8.04518        -0.007473     -0.007089     -0.021133
      3.98579      6.65572      8.04518        -0.007473      0.007089     -0.021133
      2.17411     10.83455      7.25218        -0.030611      0.064773     -0.027945
      2.17411      5.22105      7.25218        -0.030611     -0.064773     -0.027945
      9.12201     13.47690      6.02851        -0.000599      0.125243      0.196704
      9.12201      2.57870      6.02851        -0.000599     -0.125243      0.196704
      4.56824     11.29899      6.69585        -0.087609     -0.122541      0.053956
      4.56824      4.75661      6.69585        -0.087609      0.122541      0.053956
      1.41652      8.02780      8.29508        -0.237998      0.000000      0.274563
      8.12535     10.93259      4.52403         0.018169      0.012455      0.074306
      8.12535      5.12301      4.52403         0.018169     -0.012455      0.074306
      1.60444     13.77223      8.90750        -0.007173      0.056646     -0.005641
      1.60444      2.28337      8.90750        -0.007173     -0.056646     -0.005641
      6.36195     10.56512      8.96884         0.106752      0.090019      0.057238
      6.36195      5.49048      8.96884         0.106752     -0.090019      0.057238
      1.30861     10.94887      4.22814        -0.049221     -0.015536     -0.220079
      1.30861      5.10673      4.22814        -0.049221      0.015536     -0.220079
      3.15662      8.02780      2.28816        -0.345988      0.000000      0.143217
      4.73574      4.26819      0.31332        -0.006506      0.315703     -0.094276
      4.73574     11.78741      0.31332        -0.006506     -0.315703     -0.094276
      9.22616      3.91243      0.91592         0.146894     -0.067205      0.049282
      9.22616     12.14317      0.91592         0.146894      0.067205      0.049282
      0.68741      5.79270     -0.25224         0.029414     -0.032866      0.007950
      0.68741     10.26290     -0.25224         0.029414      0.032866      0.007950
      7.86931      5.77694      0.00516        -0.059646     -0.053467     -0.069037
      7.86931     10.27866      0.00516        -0.059646      0.053467     -0.069037
      4.36831      1.95472     -0.27874        -0.110020     -0.187169     -0.111335
      4.36831     14.10088     -0.27874        -0.110020      0.187169     -0.111335
      6.13849      2.53575      1.26848         0.103095     -0.116939      0.221680
      6.13849     13.51985      1.26848         0.103095      0.116939      0.221680
      9.29122      6.00833      1.99579         0.120483      0.115011      0.291434
      9.29122     10.04727      1.99579         0.120483     -0.115011      0.291434
      3.80935      2.72504      1.99087         0.051331      0.066065     -0.170728
      3.80935     13.33056      1.99087         0.051331     -0.066065     -0.170728
      5.04422      8.02780     10.43276        -0.036836      0.000000      0.005635
      6.30879      0.00000     10.06420        -0.232060      0.000000     -0.021620
     -0.33992      0.00000     10.66533        -0.261185      0.000000     -0.556070
      1.23713      2.60882      3.31462         0.178759      0.533548     -0.175300
      1.23713     13.44678      3.31462         0.178759     -0.533548     -0.175300
      6.05462     13.38256      9.93513        -0.165919      0.025066      0.041537
      6.05462      2.67304      9.93513        -0.165919     -0.025066      0.041537
      0.89258     10.59499     10.22179         0.016067     -0.065550     -0.007871
      0.89258      5.46061     10.22179         0.016067      0.065550     -0.007871
      7.95552      2.61134      3.06486        -0.053814     -0.278096     -0.240050
      7.95552     13.44426      3.06486        -0.053814      0.278096     -0.240050
      5.38582      0.00000      7.34605         0.056578      0.000000      0.192980
      1.46072      8.02780      7.28321        -0.079765      0.000000     -0.081050
      0.46389      8.02780      8.57873         0.370425      0.000000     -0.045771
      7.30601     10.50163      4.12154        -0.053306      0.052909     -0.050568
      7.30601      5.55397      4.12154        -0.053306     -0.052909     -0.050568
      8.68673     10.19051      4.81120        -0.019665      0.011233     -0.079998
      8.68673      5.86509      4.81120        -0.019665     -0.011233     -0.079998
      2.22933     13.98857      8.09504        -0.029197     -0.003008      0.029084
      2.22933      2.06703      8.09504        -0.029197      0.003008      0.029084
      0.77271     14.26698      8.69549        -0.029204     -0.056608      0.005359
      0.77271      1.78862      8.69549        -0.029204      0.056608      0.005359
      7.19053     10.03708      8.96695         0.049831      0.130262     -0.042852
      7.19053      6.01852      8.96695         0.049831     -0.130262     -0.042852
      5.64415      9.90292      8.89412        -0.080804     -0.136359      0.030117
      5.64415      6.15268      8.89412        -0.080804      0.136359      0.030117
      1.34588      9.98445      4.43864         0.049961     -0.022134      0.027245
      1.34588      6.07115      4.43864         0.049961      0.022134      0.027245
      1.53641     11.40693      5.05363         0.130126      0.120528      0.072189
      1.53641      4.64867      5.05363         0.130126     -0.120528      0.072189
      2.64371      8.02780      3.12536         0.032338      0.000000     -0.155772
      4.08876      8.02780      2.57947         0.157246      0.000000      0.056138
      4.97942      8.02780     11.40612        -0.096587      0.000000     -0.044754
      6.02486      8.02780     10.22558        -0.022322      0.000000     -0.064301
      5.22095      0.00000      8.30376         0.114271      0.000000     -0.184434
     -0.55044      0.00000     11.60392        -0.233596      0.000000      0.431654
      5.33520      0.00000     10.08883         0.318418      0.000000      0.195982
      0.62475      0.00000     10.59629         0.306448      0.000000     -0.131461
      2.15209      2.84397      3.00442        -0.116732     -0.208361     -0.114795
      2.15209     13.21163      3.00442        -0.116732      0.208361     -0.114795
      0.97330      1.87645      2.70783        -0.072908     -0.309764     -0.087805
      0.97330     14.17915      2.70783        -0.072908      0.309764     -0.087805
      5.66107     13.17367     10.80157         0.024239     -0.192324     -0.210904
      5.66107      2.88193     10.80157         0.024239      0.192324     -0.210904
      6.23291     14.36950      9.96372        -0.013732      0.071206      0.056336
      6.23291      1.68610      9.96372        -0.013732     -0.071206      0.056336
      0.02510     10.18363     10.42320        -0.087257     -0.009369     -0.135741
      0.02510      5.87197     10.42320        -0.087257      0.009369     -0.135741
      1.53545      9.84442     10.37773         0.010482      0.172416     -0.007737
      1.53545      6.21118     10.37773         0.010482     -0.172416     -0.007737
      8.38256      1.72445      2.98586        -0.082227      0.232888     -0.081516
      8.38256     14.33115      2.98586        -0.082227     -0.232888     -0.081516
      7.33898      2.63584      2.23901         0.076856      0.056772      0.204512
      7.33898     13.41976      2.23901         0.076856     -0.056772      0.204512
      6.30931      0.00000      5.99178         0.010137      0.000000     -0.064730
      4.49085      0.00000      6.92025         0.002756      0.000000      0.037791
 -----------------------------------------------------------------------------------
    total drift:                                0.006175      0.000000      0.019632


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.1696624416 eV

  energy  without entropy=     -667.1151353953  energy(sigma->0) =     -667.14239892
 
 d Force = 0.6644480E-01[ 0.630E-02, 0.127E+00]  d Energy = 0.6729111E-01-0.846E-03
 d Force = 0.8268600E+02[ 0.837E+02, 0.817E+02]  d Ewald  = 0.8268715E+02-0.115E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2969784E-01  (-0.1952783E+01)
 number of electron     559.9999874 magnetization 
 augmentation part       34.5974438 magnetization 

  free energy =  -0.658963305436E+03  energy without entropy=  -0.658909826940E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.6244612E-01  (-0.6271989E-01)
 number of electron     559.9999875 magnetization 
 augmentation part       34.5305225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3189
  0.3189

  free energy =  -0.659025751561E+03  energy without entropy=  -0.658963538698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2401735E-01  (-0.1097193E+00)
 number of electron     559.9999873 magnetization 
 augmentation part       34.6574480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5170
  0.9022  0.1318

  free energy =  -0.659049768913E+03  energy without entropy=  -0.659001422512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.4363077E-01  (-0.1047700E-01)
 number of electron     559.9999874 magnetization 
 augmentation part       34.6173454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8361
  1.1842  1.1842  0.1401

  free energy =  -0.659006138143E+03  energy without entropy=  -0.658954645440E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4710265E-02  (-0.1047786E-01)
 number of electron     559.9999875 magnetization 
 augmentation part       34.5244226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  1.7210  1.0436  0.1426  0.2924

  free energy =  -0.659010848408E+03  energy without entropy=  -0.658944045973E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2318629E-02  (-0.3304435E-02)
 number of electron     559.9999874 magnetization 
 augmentation part       34.5907435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7429
  1.9916  1.0250  0.3965  0.1404  0.1611

  free energy =  -0.659008529779E+03  energy without entropy=  -0.658957121058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.4576507E-02  (-0.2033670E-02)
 number of electron     559.9999874 magnetization 
 augmentation part       34.5742945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.2537  0.9900  0.6818  0.4101  0.1426  0.1542

  free energy =  -0.659003953272E+03  energy without entropy=  -0.658948714556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.9711775E-03  (-0.1071325E-02)
 number of electron     559.9999874 magnetization 
 augmentation part       34.5852671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8786
  2.6170  1.0369  1.0369  0.7454  0.4151  0.1425  0.1564

  free energy =  -0.659002982094E+03  energy without entropy=  -0.658948812658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2610237E-03  (-0.2512398E-03)
 number of electron     559.9999874 magnetization 
 augmentation part       34.5852671 magnetization 

  free energy =  -0.659003243118E+03  energy without entropy=  -0.658949553492E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4215       2 -39.3458       3 -38.5118       4 -38.5118       5 -39.2177
       6 -37.7048       7 -37.4363       8 -37.4363       9 -42.1241      10 -42.1241
      11 -44.8452      12 -44.8452      13 -45.0311      14 -44.6992      15 -44.7414
      16 -44.7414      17 -99.7971      18 -99.7971      19-100.2777      20-100.2777
      21 -96.1961      22 -96.1961      23 -96.2062      24 -96.2062      25 -97.4304
      26 -98.5069      27 -97.0486      28 -97.0486      29 -98.6235      30 -96.4139
      31 -96.1467      32 -96.1467      33 -79.7862      34 -79.7862      35 -79.5104
      36 -79.5104      37 -79.5672      38 -79.5672      39 -79.7857      40 -79.7857
      41 -80.0597      42 -80.0597      43 -80.0139      44 -80.0139      45 -78.8471
      46 -78.8471      47 -79.6648      48 -79.6648      49 -79.8336      50 -78.4055
      51 -78.4055      52 -79.8852      53 -79.8852      54 -80.4081      55 -80.4081
      56 -78.8537      57 -78.8537      58 -77.7950      59 -75.8589      60 -75.8589
      61 -76.0178      62 -76.0178      63 -75.8317      64 -75.8317      65 -75.8453
      66 -75.8453      67 -75.8657      68 -75.8657      69 -76.1135      70 -76.1135
      71 -76.0453      72 -76.0453      73 -75.9061      74 -75.9061      75 -80.8430
      76 -79.7323      77 -81.8284      78 -78.1826      79 -78.1826      80 -80.9397
      81 -80.9397      82 -81.1422      83 -81.1422      84 -77.7943      85 -77.7943
      86 -79.5282      87 -42.5549      88 -43.3947      89 -41.2886      90 -41.2886
      91 -42.5337      92 -42.5337      93 -42.2002      94 -42.2002      95 -43.5765
      96 -43.5765      97 -43.9197      98 -43.9197      99 -44.0560     100 -44.0560
     101 -42.2498     102 -42.2498     103 -42.7272     104 -42.7272     105 -41.7833
     106 -41.5707     107 -44.6228     108 -43.8953     109 -43.8841     110 -45.6499
     111 -44.6140     112 -45.5483     113 -41.5223     114 -41.5223     115 -41.5607
     116 -41.5607     117 -44.9362     118 -44.9362     119 -43.9801     120 -43.9801
     121 -44.6313     122 -44.6313     123 -44.3100     124 -44.3100     125 -41.6494
     126 -41.6494     127 -40.3999     128 -40.3999     129 -41.8620     130 -42.6515
 
 
 
 E-fermi :  -2.1004     XC(G=0):  -4.2091     alpha+bet : -3.1975

 Fermi energy:        -2.1004086456

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0718      2.00000
      2     -31.9212      2.00000
      3     -31.2275      2.00000
      4     -31.2275      2.00000
      5     -30.4230      2.00000
      6     -30.1726      2.00000
      7     -30.1717      2.00000
      8     -30.1388      2.00000
      9     -28.7910      2.00000
     10     -28.7826      2.00000
     11     -28.1581      2.00000
     12     -28.1533      2.00000
     13     -26.4719      2.00000
     14     -25.6657      2.00000
     15     -25.6622      2.00000
     16     -25.6322      2.00000
     17     -25.5671      2.00000
     18     -25.3832      2.00000
     19     -25.1251      2.00000
     20     -25.1049      2.00000
     21     -24.7810      2.00000
     22     -24.7776      2.00000
     23     -24.6331      2.00000
     24     -24.6315      2.00000
     25     -24.6101      2.00000
     26     -24.5732      2.00000
     27     -24.5719      2.00000
     28     -24.5234      2.00000
     29     -24.4985      2.00000
     30     -24.4847      2.00000
     31     -24.2772      2.00000
     32     -24.2668      2.00000
     33     -24.2439      2.00000
     34     -24.2417      2.00000
     35     -24.1080      2.00000
     36     -24.1064      2.00000
     37     -23.9549      2.00000
     38     -23.9426      2.00000
     39     -23.9136      2.00000
     40     -23.8835      2.00000
     41     -23.7105      2.00000
     42     -23.5472      2.00000
     43     -23.5444      2.00000
     44     -23.0237      2.00000
     45     -23.0234      2.00000
     46     -22.7949      2.00000
     47     -22.7901      2.00000
     48     -22.5354      2.00000
     49     -22.4150      2.00000
     50     -22.4123      2.00000
     51     -20.6556      2.00000
     52     -20.6541      2.00000
     53     -20.5311      2.00000
     54     -20.5296      2.00000
     55     -20.5169      2.00000
     56     -20.5130      2.00000
     57     -20.4474      2.00000
     58     -20.4448      2.00000
     59     -20.1161      2.00000
     60     -20.1132      2.00000
     61     -20.0997      2.00000
     62     -20.0990      2.00000
     63     -18.7091      2.00000
     64     -17.9936      2.00000
     65     -17.0306      2.00000
     66     -16.6927      2.00000
     67     -16.6138      2.00000
     68     -16.0966      2.00000
     69     -16.0102      2.00000
     70     -15.9272      2.00000
     71     -15.6215      2.00000
     72     -15.4358      2.00000
     73     -15.3742      2.00000
     74     -15.3608      2.00000
     75     -15.3488      2.00000
     76     -15.3109      2.00000
     77     -14.7543      2.00000
     78     -14.7493      2.00000
     79     -14.7132      2.00000
     80     -14.7128      2.00000
     81     -14.6983      2.00000
     82     -14.6932      2.00000
     83     -14.4773      2.00000
     84     -14.3523      2.00000
     85     -14.2248      2.00000
     86     -14.1832      2.00000
     87     -14.0743      2.00000
     88     -14.0004      2.00000
     89     -13.8889      2.00000
     90     -13.8877      2.00000
     91     -13.7679      2.00000
     92     -13.7665      2.00000
     93     -13.6993      2.00000
     94     -13.6959      2.00000
     95     -13.6731      2.00000
     96     -13.6489      2.00000
     97     -13.6317      2.00000
     98     -13.6292      2.00000
     99     -13.5670      2.00000
    100     -13.5162      2.00000
    101     -13.3015      2.00000
    102     -13.2934      2.00000
    103     -13.2544      2.00000
    104     -13.2368      2.00000
    105     -13.0205      2.00000
    106     -12.9802      2.00000
    107     -12.3507      2.00000
    108     -12.3246      2.00000
    109     -12.2502      2.00000
    110     -12.1897      2.00000
    111     -12.1646      2.00000
    112     -12.1577      2.00000
    113     -11.9154      2.00000
    114     -11.7855      2.00000
    115     -11.7770      2.00000
    116     -11.7571      2.00000
    117     -11.6153      2.00000
    118     -11.5794      2.00000
    119     -11.5321      2.00000
    120     -11.4601      2.00000
    121     -11.4574      2.00000
    122     -11.3326      2.00000
    123     -11.2747      2.00000
    124     -11.0660      2.00000
    125     -11.0114      2.00000
    126     -10.9850      2.00000
    127     -10.9510      2.00000
    128     -10.8636      2.00000
    129     -10.8339      2.00000
    130     -10.8267      2.00000
    131     -10.8252      2.00000
    132     -10.8162      2.00000
    133     -10.5264      2.00000
    134     -10.5088      2.00000
    135     -10.4254      2.00000
    136     -10.3450      2.00000
    137     -10.3102      2.00000
    138     -10.2817      2.00000
    139     -10.1251      2.00000
    140     -10.0998      2.00000
    141     -10.0834      2.00000
    142     -10.0673      2.00000
    143      -9.9963      2.00000
    144      -9.7326      2.00000
    145      -9.6676      2.00000
    146      -9.6336      2.00000
    147      -9.5554      2.00000
    148      -9.5233      2.00000
    149      -9.2140      2.00000
    150      -9.2092      2.00000
    151      -8.8102      2.00000
    152      -8.7592      2.00000
    153      -8.7154      2.00000
    154      -8.6653      2.00000
    155      -8.5797      2.00000
    156      -8.5513      2.00000
    157      -8.5320      2.00000
    158      -8.4877      2.00000
    159      -8.4548      2.00000
    160      -8.3537      2.00000
    161      -8.3096      2.00000
    162      -8.2934      2.00000
    163      -8.2787      2.00000
    164      -8.2549      2.00000
    165      -8.1543      2.00000
    166      -8.1374      2.00000
    167      -8.1165      2.00000
    168      -8.0202      2.00000
    169      -7.9699      2.00000
    170      -7.9463      2.00000
    171      -7.9417      2.00000
    172      -7.9245      2.00000
    173      -7.8966      2.00000
    174      -7.8375      2.00000
    175      -7.8152      2.00000
    176      -7.7913      2.00000
    177      -7.7421      2.00000
    178      -7.7375      2.00000
    179      -7.7041      2.00000
    180      -7.6956      2.00000
    181      -7.6698      2.00000
    182      -7.6468      2.00000
    183      -7.6270      2.00000
    184      -7.5275      2.00000
    185      -7.4696      2.00000
    186      -7.4511      2.00000
    187      -7.4366      2.00000
    188      -7.3054      2.00000
    189      -7.3024      2.00000
    190      -7.2792      2.00000
    191      -7.2608      2.00000
    192      -7.2581      2.00000
    193      -7.2548      2.00000
    194      -7.2170      2.00000
    195      -7.1963      2.00000
    196      -7.1659      2.00000
    197      -7.1593      2.00000
    198      -7.0983      2.00000
    199      -7.0702      2.00000
    200      -6.8574      2.00000
    201      -6.7057      2.00000
    202      -6.6953      2.00000
    203      -6.6497      2.00000
    204      -6.5668      2.00000
    205      -6.5482      2.00000
    206      -6.4977      2.00000
    207      -6.4641      2.00000
    208      -6.3565      2.00000
    209      -6.3510      2.00000
    210      -6.2850      2.00000
    211      -6.2491      2.00000
    212      -6.2477      2.00000
    213      -6.1763      2.00000
    214      -6.1090      2.00000
    215      -6.0373      2.00000
    216      -6.0338      2.00000
    217      -6.0251      2.00000
    218      -5.8886      2.00000
    219      -5.8878      2.00000
    220      -5.7970      2.00000
    221      -5.7590      2.00000
    222      -5.6957      2.00000
    223      -5.6666      2.00000
    224      -5.6571      2.00000
    225      -5.5703      2.00000
    226      -5.4256      2.00000
    227      -5.3981      2.00000
    228      -5.2815      2.00000
    229      -5.1897      2.00000
    230      -5.1471      2.00000
    231      -5.0892      2.00000
    232      -5.0680      2.00000
    233      -5.0229      2.00000
    234      -4.9684      2.00000
    235      -4.9505      2.00000
    236      -4.9286      2.00000
    237      -4.9044      2.00000
    238      -4.8627      2.00000
    239      -4.6920      2.00000
    240      -4.5709      2.00000
    241      -4.5370      2.00000
    242      -4.5131      2.00000
    243      -4.4970      2.00000
    244      -4.4602      2.00000
    245      -4.4287      2.00000
    246      -4.4012      2.00000
    247      -4.3657      2.00000
    248      -4.3435      2.00000
    249      -4.2961      2.00000
    250      -4.2811      2.00000
    251      -4.2622      2.00000
    252      -4.2376      2.00000
    253      -4.1917      2.00000
    254      -4.1654      2.00000
    255      -4.1582      2.00000
    256      -4.1268      2.00000
    257      -4.0840      2.00000
    258      -4.0466      2.00000
    259      -4.0247      2.00000
    260      -3.9907      2.00000
    261      -3.9793      2.00000
    262      -3.9683      2.00000
    263      -3.8952      2.00000
    264      -3.8539      2.00000
    265      -3.8310      2.00000
    266      -3.8303      2.00000
    267      -3.7910      2.00000
    268      -3.6715      2.00000
    269      -2.5731      2.00000
    270      -2.5231      2.00000
    271      -2.3344      2.00000
    272      -2.3260      2.00000
    273      -2.2902      2.00000
    274      -2.2788      2.00000
    275      -2.2447      1.99996
    276      -2.2348      1.99986
    277      -2.1876      1.98631
    278      -2.1727      1.95902
    279      -2.1591      1.90287
    280      -2.1341      1.65870
    281      -2.1146      1.31200
    282      -1.2257      0.00000
    283      -0.4087      0.00000
    284      -0.1218      0.00000
    285       0.1249      0.00000
    286       0.3651      0.00000
    287       0.3697      0.00000
    288       0.5914      0.00000
    289       0.8636      0.00000
    290       1.0999      0.00000
    291       1.1682      0.00000
    292       1.2121      0.00000
    293       1.3675      0.00000
    294       1.5211      0.00000
    295       1.7100      0.00000
    296       1.8489      0.00000
    297       2.0099      0.00000
    298       2.0317      0.00000
    299       2.0928      0.00000
    300       2.1273      0.00000
    301       2.2195      0.00000
    302       2.2688      0.00000
    303       2.2724      0.00000
    304       2.3608      0.00000
    305       2.3848      0.00000
    306       2.4110      0.00000
    307       2.4492      0.00000
    308       2.4961      0.00000
    309       2.5462      0.00000
    310       2.6137      0.00000
    311       2.6622      0.00000
    312       2.6967      0.00000
    313       2.7837      0.00000
    314       2.8310      0.00000
    315       2.8451      0.00000
    316       2.8893      0.00000
    317       2.9125      0.00000
    318       2.9989      0.00000
    319       3.0637      0.00000
    320       3.0731      0.00000
    321       3.0963      0.00000
    322       3.1719      0.00000
    323       3.2404      0.00000
    324       3.2539      0.00000
    325       3.2959      0.00000
    326       3.3538      0.00000
    327       3.3781      0.00000
    328       3.3957      0.00000
    329       3.4459      0.00000
    330       3.4664      0.00000
    331       3.5056      0.00000
    332       3.5845      0.00000
    333       3.6027      0.00000
    334       3.6461      0.00000
    335       3.6790      0.00000
    336       3.7205      0.00000
    337       3.7254      0.00000
    338       3.7797      0.00000
    339       3.7958      0.00000
    340       3.8154      0.00000
    341       3.8657      0.00000
    342       3.8869      0.00000
    343       3.8894      0.00000
    344       3.9608      0.00000
    345       3.9714      0.00000
    346       3.9787      0.00000
    347       4.0125      0.00000
    348       4.0801      0.00000
    349       4.1061      0.00000
    350       4.1488      0.00000
    351       4.1913      0.00000
    352       4.2054      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0718      2.00000
      2     -31.9212      2.00000
      3     -31.2275      2.00000
      4     -31.2275      2.00000
      5     -30.4230      2.00000
      6     -30.1726      2.00000
      7     -30.1717      2.00000
      8     -30.1388      2.00000
      9     -28.7910      2.00000
     10     -28.7825      2.00000
     11     -28.1582      2.00000
     12     -28.1534      2.00000
     13     -26.4719      2.00000
     14     -25.6658      2.00000
     15     -25.6623      2.00000
     16     -25.6322      2.00000
     17     -25.5671      2.00000
     18     -25.3832      2.00000
     19     -25.1250      2.00000
     20     -25.1049      2.00000
     21     -24.7799      2.00000
     22     -24.7766      2.00000
     23     -24.6334      2.00000
     24     -24.6319      2.00000
     25     -24.6129      2.00000
     26     -24.5728      2.00000
     27     -24.5715      2.00000
     28     -24.5307      2.00000
     29     -24.4956      2.00000
     30     -24.4766      2.00000
     31     -24.2773      2.00000
     32     -24.2669      2.00000
     33     -24.2463      2.00000
     34     -24.2434      2.00000
     35     -24.1075      2.00000
     36     -24.1054      2.00000
     37     -23.9550      2.00000
     38     -23.9429      2.00000
     39     -23.9133      2.00000
     40     -23.8834      2.00000
     41     -23.7106      2.00000
     42     -23.5472      2.00000
     43     -23.5445      2.00000
     44     -23.0237      2.00000
     45     -23.0234      2.00000
     46     -22.7975      2.00000
     47     -22.7927      2.00000
     48     -22.5354      2.00000
     49     -22.4118      2.00000
     50     -22.4093      2.00000
     51     -20.6556      2.00000
     52     -20.6541      2.00000
     53     -20.5314      2.00000
     54     -20.5298      2.00000
     55     -20.5161      2.00000
     56     -20.5122      2.00000
     57     -20.4481      2.00000
     58     -20.4455      2.00000
     59     -20.1160      2.00000
     60     -20.1131      2.00000
     61     -20.1006      2.00000
     62     -20.0999      2.00000
     63     -18.7091      2.00000
     64     -17.9936      2.00000
     65     -17.0306      2.00000
     66     -16.6930      2.00000
     67     -16.6139      2.00000
     68     -16.0963      2.00000
     69     -16.0102      2.00000
     70     -15.9271      2.00000
     71     -15.6215      2.00000
     72     -15.4356      2.00000
     73     -15.3748      2.00000
     74     -15.3607      2.00000
     75     -15.3485      2.00000
     76     -15.3114      2.00000
     77     -14.7531      2.00000
     78     -14.7489      2.00000
     79     -14.7127      2.00000
     80     -14.7126      2.00000
     81     -14.6978      2.00000
     82     -14.6926      2.00000
     83     -14.4656      2.00000
     84     -14.3605      2.00000
     85     -14.1895      2.00000
     86     -14.1873      2.00000
     87     -14.1129      2.00000
     88     -14.0004      2.00000
     89     -13.8889      2.00000
     90     -13.8883      2.00000
     91     -13.7679      2.00000
     92     -13.7672      2.00000
     93     -13.6983      2.00000
     94     -13.6954      2.00000
     95     -13.6776      2.00000
     96     -13.6481      2.00000
     97     -13.6305      2.00000
     98     -13.6253      2.00000
     99     -13.5693      2.00000
    100     -13.5173      2.00000
    101     -13.3244      2.00000
    102     -13.3049      2.00000
    103     -13.2528      2.00000
    104     -13.2233      2.00000
    105     -13.0047      2.00000
    106     -12.9581      2.00000
    107     -12.3692      2.00000
    108     -12.3077      2.00000
    109     -12.2583      2.00000
    110     -12.1962      2.00000
    111     -12.1903      2.00000
    112     -12.1503      2.00000
    113     -11.9061      2.00000
    114     -11.7924      2.00000
    115     -11.7915      2.00000
    116     -11.7813      2.00000
    117     -11.6041      2.00000
    118     -11.5884      2.00000
    119     -11.5379      2.00000
    120     -11.4277      2.00000
    121     -11.4222      2.00000
    122     -11.3276      2.00000
    123     -11.2791      2.00000
    124     -11.0677      2.00000
    125     -10.9872      2.00000
    126     -10.8723      2.00000
    127     -10.8514      2.00000
    128     -10.8453      2.00000
    129     -10.8264      2.00000
    130     -10.8232      2.00000
    131     -10.7875      2.00000
    132     -10.7655      2.00000
    133     -10.6767      2.00000
    134     -10.5917      2.00000
    135     -10.5048      2.00000
    136     -10.4932      2.00000
    137     -10.4355      2.00000
    138     -10.2894      2.00000
    139     -10.1172      2.00000
    140     -10.1090      2.00000
    141     -10.0858      2.00000
    142     -10.0701      2.00000
    143     -10.0006      2.00000
    144      -9.7055      2.00000
    145      -9.5668      2.00000
    146      -9.5402      2.00000
    147      -9.5400      2.00000
    148      -9.5136      2.00000
    149      -9.1518      2.00000
    150      -9.1392      2.00000
    151      -8.8538      2.00000
    152      -8.8230      2.00000
    153      -8.7002      2.00000
    154      -8.6368      2.00000
    155      -8.6299      2.00000
    156      -8.5780      2.00000
    157      -8.5508      2.00000
    158      -8.5391      2.00000
    159      -8.4748      2.00000
    160      -8.3731      2.00000
    161      -8.2997      2.00000
    162      -8.2801      2.00000
    163      -8.2781      2.00000
    164      -8.2432      2.00000
    165      -8.1511      2.00000
    166      -8.0848      2.00000
    167      -8.0688      2.00000
    168      -8.0077      2.00000
    169      -7.9664      2.00000
    170      -7.9461      2.00000
    171      -7.9079      2.00000
    172      -7.8953      2.00000
    173      -7.8751      2.00000
    174      -7.8658      2.00000
    175      -7.8507      2.00000
    176      -7.8115      2.00000
    177      -7.7476      2.00000
    178      -7.7262      2.00000
    179      -7.7230      2.00000
    180      -7.7060      2.00000
    181      -7.6854      2.00000
    182      -7.6381      2.00000
    183      -7.6029      2.00000
    184      -7.5010      2.00000
    185      -7.4618      2.00000
    186      -7.4538      2.00000
    187      -7.4389      2.00000
    188      -7.2927      2.00000
    189      -7.2822      2.00000
    190      -7.2782      2.00000
    191      -7.2745      2.00000
    192      -7.2701      2.00000
    193      -7.2564      2.00000
    194      -7.2136      2.00000
    195      -7.1967      2.00000
    196      -7.1796      2.00000
    197      -7.1690      2.00000
    198      -7.0976      2.00000
    199      -7.0776      2.00000
    200      -6.8480      2.00000
    201      -6.7156      2.00000
    202      -6.7009      2.00000
    203      -6.6385      2.00000
    204      -6.5748      2.00000
    205      -6.5634      2.00000
    206      -6.4904      2.00000
    207      -6.4846      2.00000
    208      -6.3583      2.00000
    209      -6.3392      2.00000
    210      -6.2911      2.00000
    211      -6.2539      2.00000
    212      -6.2379      2.00000
    213      -6.1899      2.00000
    214      -6.1013      2.00000
    215      -6.0306      2.00000
    216      -6.0218      2.00000
    217      -6.0205      2.00000
    218      -5.8947      2.00000
    219      -5.8895      2.00000
    220      -5.7885      2.00000
    221      -5.7551      2.00000
    222      -5.7031      2.00000
    223      -5.6644      2.00000
    224      -5.6494      2.00000
    225      -5.5840      2.00000
    226      -5.4337      2.00000
    227      -5.4022      2.00000
    228      -5.2787      2.00000
    229      -5.2138      2.00000
    230      -5.1514      2.00000
    231      -5.0975      2.00000
    232      -5.0642      2.00000
    233      -5.0205      2.00000
    234      -4.9689      2.00000
    235      -4.9542      2.00000
    236      -4.9269      2.00000
    237      -4.9145      2.00000
    238      -4.8653      2.00000
    239      -4.7097      2.00000
    240      -4.5822      2.00000
    241      -4.5251      2.00000
    242      -4.5018      2.00000
    243      -4.4995      2.00000
    244      -4.4552      2.00000
    245      -4.4454      2.00000
    246      -4.3966      2.00000
    247      -4.3915      2.00000
    248      -4.3381      2.00000
    249      -4.2939      2.00000
    250      -4.2733      2.00000
    251      -4.2511      2.00000
    252      -4.2394      2.00000
    253      -4.1766      2.00000
    254      -4.1689      2.00000
    255      -4.1645      2.00000
    256      -4.1247      2.00000
    257      -4.0909      2.00000
    258      -4.0538      2.00000
    259      -4.0244      2.00000
    260      -3.9983      2.00000
    261      -3.9932      2.00000
    262      -3.9740      2.00000
    263      -3.8979      2.00000
    264      -3.8522      2.00000
    265      -3.8388      2.00000
    266      -3.8233      2.00000
    267      -3.7888      2.00000
    268      -3.6707      2.00000
    269      -2.5726      2.00000
    270      -2.5222      2.00000
    271      -2.3169      2.00000
    272      -2.3122      2.00000
    273      -2.2855      2.00000
    274      -2.2692      2.00000
    275      -2.2567      1.99999
    276      -2.2494      1.99997
    277      -2.1872      1.98587
    278      -2.1730      1.96007
    279      -2.1398      1.73448
    280      -2.1193      1.40652
    281      -2.0413      0.09440
    282      -0.9180      0.00000
    283      -0.6823      0.00000
    284      -0.2383      0.00000
    285      -0.2135      0.00000
    286       0.1357      0.00000
    287       0.7201      0.00000
    288       0.8670      0.00000
    289       0.9526      0.00000
    290       1.0183      0.00000
    291       1.1781      0.00000
    292       1.1894      0.00000
    293       1.5918      0.00000
    294       1.6233      0.00000
    295       1.6757      0.00000
    296       1.7573      0.00000
    297       1.8340      0.00000
    298       1.8401      0.00000
    299       1.9750      0.00000
    300       2.0742      0.00000
    301       2.1768      0.00000
    302       2.2674      0.00000
    303       2.2990      0.00000
    304       2.4053      0.00000
    305       2.4061      0.00000
    306       2.5045      0.00000
    307       2.5595      0.00000
    308       2.5859      0.00000
    309       2.6382      0.00000
    310       2.7030      0.00000
    311       2.7838      0.00000
    312       2.7973      0.00000
    313       2.8518      0.00000
    314       2.8779      0.00000
    315       2.9063      0.00000
    316       2.9507      0.00000
    317       3.0192      0.00000
    318       3.0290      0.00000
    319       3.0702      0.00000
    320       3.0922      0.00000
    321       3.1282      0.00000
    322       3.1931      0.00000
    323       3.2235      0.00000
    324       3.2485      0.00000
    325       3.2637      0.00000
    326       3.3178      0.00000
    327       3.3194      0.00000
    328       3.4049      0.00000
    329       3.4184      0.00000
    330       3.4559      0.00000
    331       3.4749      0.00000
    332       3.4869      0.00000
    333       3.5386      0.00000
    334       3.5773      0.00000
    335       3.6192      0.00000
    336       3.6371      0.00000
    337       3.6740      0.00000
    338       3.7255      0.00000
    339       3.8004      0.00000
    340       3.8091      0.00000
    341       3.8177      0.00000
    342       3.8979      0.00000
    343       3.9317      0.00000
    344       3.9478      0.00000
    345       3.9743      0.00000
    346       3.9966      0.00000
    347       4.0072      0.00000
    348       4.0405      0.00000
    349       4.0959      0.00000
    350       4.1166      0.00000
    351       4.1208      0.00000
    352       4.1965      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.311  -0.000  -0.002   0.003  -0.000  -0.002   0.003
 -0.311  -1.854  -0.000  -0.003   0.005  -0.000  -0.002   0.004
 -0.000  -0.000 -17.281   0.000   0.000 -17.016   0.000   0.000
 -0.002  -0.003   0.000 -17.298  -0.004   0.000 -17.033  -0.004
  0.003   0.005   0.000  -0.004 -17.303   0.000  -0.004 -17.037
 -0.000  -0.000 -17.016   0.000   0.000 -16.748   0.000   0.000
 -0.002  -0.002   0.000 -17.033  -0.004   0.000 -16.764  -0.004
  0.003   0.004   0.000  -0.004 -17.037   0.000  -0.004 -16.768
  0.000   0.000   0.004   0.000  -0.000   0.003   0.000  -0.000
  0.000   0.000  -0.002  -0.000   0.000  -0.002  -0.000   0.000
 -0.003  -0.001   0.000  -0.003  -0.002   0.000  -0.003  -0.002
 -0.003  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.009  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.041   0.068   0.000   0.041  -0.070   0.000   0.000   0.002   0.002   0.006
 -0.006   0.203   0.000   0.094  -0.182   0.000  -0.070   0.140   0.000   0.000  -0.010  -0.014  -0.021
  0.000   0.000   4.215   0.000   0.000  -2.068   0.000   0.000  -0.076   0.078   0.000   0.000   0.000
 -0.041   0.094   0.000   2.786  -0.473   0.000  -0.845   0.422   0.000   0.000  -0.010  -0.020  -0.046
  0.068  -0.182   0.000  -0.473   2.479   0.000   0.422  -0.592   0.000   0.000   0.027  -0.010   0.008
  0.000   0.000  -2.068   0.000   0.000   1.938   0.000   0.000   0.063  -0.066   0.000   0.000   0.000
  0.041  -0.070   0.000  -0.845   0.422   0.000   0.914  -0.373   0.000   0.000   0.014   0.012   0.040
 -0.070   0.140   0.000   0.422  -0.592   0.000  -0.373   0.712   0.000   0.000  -0.021   0.012  -0.014
  0.000   0.000  -0.076   0.000   0.000   0.063   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.078   0.000   0.000  -0.066   0.000   0.000  -0.004   0.010   0.000   0.000   0.000
  0.002  -0.010   0.000  -0.010   0.027   0.000   0.014  -0.021   0.000   0.000   0.002  -0.000   0.002
  0.002  -0.014   0.000  -0.020  -0.010   0.000   0.012   0.012   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.021   0.000  -0.046   0.008   0.000   0.040  -0.014   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196351
  Edisp (eV):   -8.23638

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89369.02088 87777.10020-99774.92882    -0.00000    -0.00000    46.89059
  Hartree 98421.25346 97580.97587-86351.95154    -0.00000    -0.00000   107.54727
  E(xc)   -2500.32170 -2504.36855 -2504.33843    -0.00000    -0.00000     0.30816
  Local  ************************178399.18313     0.00000     0.00000  -163.32943
  n-local  -660.98205  -677.22559  -678.35281    -0.00000    -0.00000    -5.03046
  augment   148.54889   160.37656   161.92821     0.00000    -0.00000    -0.53405
  Kinetic 10090.67774 10301.71670 10277.81859     0.00000    -0.00000    12.28512
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.55729    -9.36994    -7.27828    -0.00000     0.00000     0.21436
  -------------------------------------------------------------------------------------
  Total      -3.61629     1.62700    -9.27203     0.00000     0.00000    -1.64843
  in kB      -1.57252     0.70749    -4.03187     0.00000     0.00000    -0.71681
  external pressure =       -1.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.153E+03 0.523E-11 0.858E+03   -.151E+03 0.202E-11 -.859E+03   -.175E+01 0.000E+00 0.101E+01   -.177E+00 -.575E-12 0.129E+00
   -.144E+03 0.204E-11 -.414E+02   0.143E+03 0.135E-11 0.379E+02   0.383E+00 0.000E+00 0.343E+01   -.878E-02 -.221E-12 -.648E-02
   0.682E+02 -.517E+02 0.157E+03   -.683E+02 0.514E+02 -.160E+03   0.111E+00 0.274E+00 0.291E+01   -.154E-01 0.584E-01 -.115E+00
   0.682E+02 0.517E+02 0.157E+03   -.683E+02 -.514E+02 -.160E+03   0.111E+00 -.274E+00 0.291E+01   -.154E-01 -.584E-01 -.115E+00
   -.105E+03 -.637E-12 0.308E+02   0.106E+03 -.496E-12 -.324E+02   -.651E+00 0.000E+00 0.162E+01   0.168E-01 0.948E-12 -.275E-01
   0.153E+03 -.107E-11 0.105E+04   -.150E+03 0.426E-11 -.105E+04   -.286E+01 0.000E+00 0.687E+00   0.245E+00 0.873E-13 -.706E-01
   -.670E+02 -.916E+02 0.863E+03   0.676E+02 0.919E+02 -.866E+03   -.785E+00 -.126E+00 0.213E+01   0.279E+00 -.145E+00 0.262E-01
   -.670E+02 0.916E+02 0.863E+03   0.676E+02 -.919E+02 -.866E+03   -.785E+00 0.126E+00 0.213E+01   0.279E+00 0.145E+00 0.262E-01
   -.336E+01 -.909E+01 0.893E+02   0.259E+01 0.878E+01 -.910E+02   0.816E+00 0.256E+00 0.156E+01   -.320E-02 0.215E-01 0.316E-01
   -.336E+01 0.909E+01 0.893E+02   0.259E+01 -.878E+01 -.910E+02   0.816E+00 -.256E+00 0.156E+01   -.320E-02 -.215E-01 0.316E-01
   0.888E+01 0.680E+01 -.209E+03   -.968E+01 -.603E+01 0.209E+03   0.876E+00 -.813E+00 0.805E+00   0.237E-03 0.720E-02 -.271E-02
   0.888E+01 -.680E+01 -.209E+03   -.968E+01 0.603E+01 0.209E+03   0.876E+00 0.813E+00 0.805E+00   0.237E-03 -.720E-02 -.271E-02
   0.449E+01 -.133E-12 -.213E+03   -.417E+01 -.271E-13 0.212E+03   -.279E+00 0.000E+00 0.617E+00   -.952E-03 0.410E-12 -.281E-02
   0.240E+02 -.351E-12 -.276E+03   -.241E+02 0.461E-12 0.274E+03   0.233E-01 0.000E+00 0.209E+01   0.218E-02 -.301E-12 -.451E-02
   0.237E+01 -.237E+02 -.172E+03   -.992E+00 0.228E+02 0.172E+03   -.131E+01 0.834E+00 0.289E+00   -.250E-03 0.663E-02 -.421E-02
   0.237E+01 0.237E+02 -.172E+03   -.992E+00 -.228E+02 0.172E+03   -.131E+01 -.834E+00 0.289E+00   -.250E-03 -.663E-02 -.421E-02
   0.211E+01 0.249E+02 -.336E+03   0.647E+00 -.259E+02 0.329E+03   -.269E+01 0.898E+00 0.735E+01   -.804E-03 0.191E-01 -.989E-02
   0.211E+01 -.249E+02 -.336E+03   0.647E+00 0.259E+02 0.329E+03   -.269E+01 -.898E+00 0.735E+01   -.804E-03 -.191E-01 -.989E-02
   0.262E+02 -.128E+01 -.381E+03   -.250E+02 0.373E+01 0.380E+03   -.130E+01 -.247E+01 0.102E+01   0.624E-02 0.215E-01 -.162E-01
   0.262E+02 0.128E+01 -.381E+03   -.250E+02 -.373E+01 0.380E+03   -.130E+01 0.247E+01 0.102E+01   0.624E-02 -.215E-01 -.162E-01
   0.114E+02 0.728E+01 0.723E+03   -.118E+02 -.594E+01 -.727E+03   0.463E+00 -.156E+01 0.372E+01   -.155E-01 -.525E-01 0.154E+00
   0.114E+02 -.728E+01 0.723E+03   -.118E+02 0.594E+01 -.727E+03   0.463E+00 0.156E+01 0.372E+01   -.155E-01 0.525E-01 0.154E+00
   -.979E+01 0.403E+02 0.670E+03   0.995E+01 -.391E+02 -.673E+03   -.534E+00 -.121E+01 0.391E+01   0.180E-01 -.563E-01 -.173E+00
   -.979E+01 -.403E+02 0.670E+03   0.995E+01 0.391E+02 -.673E+03   -.534E+00 0.121E+01 0.391E+01   0.180E-01 0.563E-01 -.173E+00
   0.108E+03 0.440E-12 0.223E+00   -.108E+03 0.113E-11 -.500E+00   -.728E-01 0.000E+00 0.202E+00   0.811E-02 -.436E-12 0.137E-01
   -.305E+02 0.992E-13 -.776E+03   0.308E+02 0.113E-11 0.776E+03   -.312E+00 0.000E+00 -.312E+00   -.598E-02 -.138E-11 0.610E-02
   -.228E+02 -.882E+02 -.188E+03   0.230E+02 0.881E+02 0.186E+03   -.141E+00 0.161E+00 0.152E+01   0.156E-01 0.222E-01 -.175E-01
   -.228E+02 0.882E+02 -.188E+03   0.230E+02 -.881E+02 0.186E+03   -.141E+00 -.161E+00 0.152E+01   0.156E-01 -.222E-01 -.175E-01
   0.514E+02 0.882E-12 0.190E+03   -.504E+02 -.307E-12 -.194E+03   -.100E+01 0.000E+00 0.427E+01   -.144E-01 0.972E-12 -.568E-01
   0.320E+02 0.123E-11 0.678E+03   -.325E+02 -.237E-12 -.679E+03   0.418E+00 0.000E+00 0.148E+01   -.120E-01 0.672E-12 -.299E-01
   -.132E+01 -.551E+02 0.310E+03   0.867E+00 0.551E+02 -.310E+03   0.506E+00 0.860E-01 0.103E+01   -.449E-01 -.663E-01 -.137E-01
   -.132E+01 0.551E+02 0.310E+03   0.867E+00 -.551E+02 -.310E+03   0.506E+00 -.860E-01 0.103E+01   -.449E-01 0.663E-01 -.137E-01
   0.667E+01 -.174E+03 -.874E+03   -.707E+01 0.196E+03 0.911E+03   0.362E+00 -.228E+02 -.375E+02   -.103E-01 0.126E-01 -.716E-03
   0.667E+01 0.174E+03 -.874E+03   -.707E+01 -.196E+03 0.911E+03   0.362E+00 0.228E+02 -.375E+02   -.103E-01 -.126E-01 -.716E-03
   -.545E+02 0.270E+03 -.592E+03   0.571E+02 -.305E+03 0.611E+03   -.235E+01 0.350E+02 -.188E+02   -.521E-03 0.262E-01 -.611E-02
   -.545E+02 -.270E+03 -.592E+03   0.571E+02 0.305E+03 0.611E+03   -.235E+01 -.350E+02 -.188E+02   -.521E-03 -.262E-01 -.611E-02
   0.238E+03 0.176E+02 -.238E+03   -.277E+03 -.158E+02 0.223E+03   0.389E+02 -.174E+01 0.151E+02   -.940E-02 0.526E-02 -.158E-01
   0.238E+03 -.176E+02 -.238E+03   -.277E+03 0.158E+02 0.223E+03   0.389E+02 0.174E+01 0.151E+02   -.940E-02 -.526E-02 -.158E-01
   -.506E+02 -.172E+03 -.625E+03   0.602E+02 0.194E+03 0.644E+03   -.963E+01 -.226E+02 -.191E+02   -.805E-02 0.259E-02 -.892E-02
   -.506E+02 0.172E+03 -.625E+03   0.602E+02 -.194E+03 0.644E+03   -.963E+01 0.226E+02 -.191E+02   -.805E-02 -.259E-02 -.892E-02
   -.735E+02 0.204E+03 -.503E+03   0.876E+02 -.240E+03 0.506E+03   -.141E+02 0.363E+02 -.345E+01   0.662E-02 0.441E-02 -.193E-01
   -.735E+02 -.204E+03 -.503E+03   0.876E+02 0.240E+03 0.506E+03   -.141E+02 -.363E+02 -.345E+01   0.662E-02 -.441E-02 -.193E-01
   0.261E+03 0.122E+02 -.225E+03   -.301E+03 -.168E+02 0.204E+03   0.403E+02 0.472E+01 0.216E+02   0.106E-01 0.255E-01 -.162E-01
   0.261E+03 -.122E+02 -.225E+03   -.301E+03 0.168E+02 0.204E+03   0.403E+02 -.472E+01 0.216E+02   0.106E-01 -.255E-01 -.162E-01
   -.140E+03 -.238E+02 0.787E+02   0.167E+03 0.289E+02 -.125E+03   -.263E+02 -.502E+01 0.466E+02   -.544E-02 0.269E-01 0.405E-02
   -.140E+03 0.238E+02 0.787E+02   0.167E+03 -.289E+02 -.125E+03   -.263E+02 0.502E+01 0.466E+02   -.544E-02 -.269E-01 0.405E-02
   -.162E+03 -.671E+02 -.143E+02   0.191E+03 0.804E+02 -.243E+02   -.283E+02 -.133E+02 0.385E+02   -.219E-02 0.284E-01 0.890E-03
   -.162E+03 0.671E+02 -.143E+02   0.191E+03 -.804E+02 -.243E+02   -.283E+02 0.133E+02 0.385E+02   -.219E-02 -.284E-01 0.890E-03
   0.104E+03 0.246E-11 -.533E+03   -.799E+02 0.158E-11 0.549E+03   -.241E+02 0.000E+00 -.159E+02   -.165E-01 -.828E-12 -.239E-02
   0.272E+02 0.724E+02 0.866E+01   -.262E+02 -.332E+02 -.230E+01   -.105E+01 -.393E+02 -.633E+01   -.156E-01 0.308E-01 0.182E-01
   0.272E+02 -.724E+02 0.866E+01   -.262E+02 0.332E+02 -.230E+01   -.105E+01 0.393E+02 -.633E+01   -.156E-01 -.308E-01 0.182E-01
   -.924E+02 -.548E+02 -.743E+03   0.108E+03 0.421E+02 0.772E+03   -.154E+02 0.127E+02 -.292E+02   -.653E-03 0.229E-01 -.134E-01
   -.924E+02 0.548E+02 -.743E+03   0.108E+03 -.421E+02 0.772E+03   -.154E+02 -.127E+02 -.292E+02   -.653E-03 -.229E-01 -.134E-01
   -.110E+03 0.121E+02 -.657E+03   0.108E+03 0.232E+02 0.664E+03   0.154E+01 -.352E+02 -.680E+01   0.419E-02 0.277E-01 -.436E-02
   -.110E+03 -.121E+02 -.657E+03   0.108E+03 -.232E+02 0.664E+03   0.154E+01 0.352E+02 -.680E+01   0.419E-02 -.277E-01 -.436E-02
   -.315E+02 0.316E+02 0.133E+03   0.260E+02 -.172E+02 -.170E+03   0.535E+01 -.144E+02 0.365E+02   0.349E-01 0.362E-01 0.159E-01
   -.315E+02 -.316E+02 0.133E+03   0.260E+02 0.172E+02 -.170E+03   0.535E+01 0.144E+02 0.365E+02   0.349E-01 -.362E-01 0.159E-01
   -.372E+01 -.200E-11 0.513E+03   -.116E+02 0.145E-11 -.555E+03   0.151E+02 0.000E+00 0.421E+02   0.376E-01 -.292E-12 0.335E-01
   -.265E+02 -.264E+03 0.855E+03   0.287E+02 0.309E+03 -.873E+03   -.224E+01 -.442E+02 0.180E+02   -.147E-01 -.208E+00 0.191E-01
   -.265E+02 0.264E+03 0.855E+03   0.287E+02 -.309E+03 -.873E+03   -.224E+01 0.442E+02 0.180E+02   -.147E-01 0.208E+00 0.191E-01
   -.165E+02 0.317E+03 0.693E+03   0.171E+02 -.360E+03 -.693E+03   -.550E+00 0.430E+02 0.329E+00   -.127E-01 -.207E+00 0.556E-01
   -.165E+02 -.317E+03 0.693E+03   0.171E+02 0.360E+03 -.693E+03   -.550E+00 -.430E+02 0.329E+00   -.127E-01 0.207E+00 0.556E-01
   -.209E+03 -.895E+02 0.980E+03   0.245E+03 0.103E+03 -.101E+04   -.355E+02 -.138E+02 0.307E+02   0.154E+00 -.356E-01 -.497E-01
   -.209E+03 0.895E+02 0.980E+03   0.245E+03 -.103E+03 -.101E+04   -.355E+02 0.138E+02 0.307E+02   0.154E+00 0.356E-01 -.497E-01
   0.259E+03 -.473E+02 0.899E+03   -.303E+03 0.573E+02 -.920E+03   0.435E+02 -.100E+02 0.219E+02   -.207E+00 -.520E-01 -.164E-01
   0.259E+03 0.473E+02 0.899E+03   -.303E+03 -.573E+02 -.920E+03   0.435E+02 0.100E+02 0.219E+02   -.207E+00 0.520E-01 -.164E-01
   0.377E+02 0.169E+03 0.985E+03   -.484E+02 -.197E+03 -.102E+04   0.106E+02 0.278E+02 0.369E+02   0.443E-01 0.104E-01 0.675E-01
   0.377E+02 -.169E+03 0.985E+03   -.484E+02 0.197E+03 -.102E+04   0.106E+02 -.278E+02 0.369E+02   0.443E-01 -.104E-01 0.675E-01
   -.231E+03 0.149E+03 0.588E+03   0.269E+03 -.161E+03 -.581E+03   -.386E+02 0.119E+02 -.736E+01   -.196E+00 -.821E-01 -.686E-01
   -.231E+03 -.149E+03 0.588E+03   0.269E+03 0.161E+03 -.581E+03   -.386E+02 -.119E+02 -.736E+01   -.196E+00 0.821E-01 -.686E-01
   -.121E+02 -.179E+03 0.253E+03   0.152E+02 0.201E+03 -.222E+03   -.304E+01 -.221E+02 -.317E+02   0.109E-01 0.137E-01 0.199E+00
   -.121E+02 0.179E+03 0.253E+03   0.152E+02 -.201E+03 -.222E+03   -.304E+01 0.221E+02 -.317E+02   0.109E-01 -.137E-01 0.199E+00
   0.156E+03 0.961E+02 0.305E+03   -.179E+03 -.101E+03 -.277E+03   0.227E+02 0.543E+01 -.276E+02   0.123E+00 -.436E-01 -.166E+00
   0.156E+03 -.961E+02 0.305E+03   -.179E+03 0.101E+03 -.277E+03   0.227E+02 -.543E+01 -.276E+02   0.123E+00 0.436E-01 -.166E+00
   0.150E+02 -.177E-11 -.825E+03   -.396E+02 0.781E-12 0.799E+03   0.245E+02 0.000E+00 0.255E+02   0.341E-02 -.141E-11 0.191E-02
   0.428E+02 -.906E-12 -.819E+03   -.143E+02 -.455E-12 0.827E+03   -.286E+02 0.000E+00 -.823E+01   -.533E-02 0.108E-11 -.156E-02
   -.473E+02 0.400E-12 -.824E+03   0.224E+02 0.864E-12 0.795E+03   0.249E+02 0.000E+00 0.289E+02   -.248E-01 0.151E-11 -.172E-01
   -.326E+02 0.569E+02 0.244E+03   0.154E+02 -.446E+02 -.212E+03   0.173E+02 -.119E+02 -.324E+02   0.703E-01 -.480E-01 0.473E-02
   -.326E+02 -.569E+02 0.244E+03   0.154E+02 0.446E+02 -.212E+03   0.173E+02 0.119E+02 -.324E+02   0.703E-01 0.480E-01 0.473E-02
   0.316E+02 0.385E+02 -.792E+03   -.192E+02 -.589E+02 0.765E+03   -.126E+02 0.205E+02 0.269E+02   -.676E-02 0.117E-01 -.140E-01
   0.316E+02 -.385E+02 -.792E+03   -.192E+02 0.589E+02 0.765E+03   -.126E+02 -.205E+02 0.269E+02   -.676E-02 -.117E-01 -.140E-01
   0.288E+02 -.392E+02 -.822E+03   -.198E+02 0.734E+02 0.818E+03   -.909E+01 -.342E+02 0.378E+01   -.739E-02 0.272E-01 -.148E-01
   0.288E+02 0.392E+02 -.822E+03   -.198E+02 -.734E+02 0.818E+03   -.909E+01 0.342E+02 0.378E+01   -.739E-02 -.272E-01 -.148E-01
   -.504E+01 0.533E+02 0.303E+03   0.277E+01 -.289E+02 -.277E+03   0.222E+01 -.243E+02 -.252E+02   -.869E-01 -.934E-01 -.201E-01
   -.504E+01 -.533E+02 0.303E+03   0.277E+01 0.289E+02 -.277E+03   0.222E+01 0.243E+02 -.252E+02   -.869E-01 0.934E-01 -.201E-01
   0.551E+02 -.851E-13 -.328E+03   -.230E+02 -.444E-12 0.307E+03   -.321E+02 0.000E+00 0.201E+02   0.924E-02 0.920E-12 0.880E-03
   0.235E+02 0.142E-13 0.897E+01   -.232E+02 0.238E-12 -.157E+02   -.433E+00 0.000E+00 0.676E+01   0.765E-04 -.106E-12 -.175E-02
   0.834E+02 0.991E-13 -.104E+03   -.910E+02 0.249E-12 0.107E+03   0.753E+01 0.000E+00 -.236E+01   0.408E-03 -.149E-12 -.196E-02
   0.510E+02 0.439E+02 0.391E+02   -.567E+02 -.467E+02 -.419E+02   0.571E+01 0.281E+01 0.280E+01   -.629E-02 0.607E-02 0.336E-02
   0.510E+02 -.439E+02 0.391E+02   -.567E+02 0.467E+02 -.419E+02   0.571E+01 -.281E+01 0.280E+01   -.629E-02 -.607E-02 0.336E-02
   -.351E+02 0.828E+02 -.313E+02   0.400E+02 -.891E+02 0.337E+02   -.490E+01 0.624E+01 -.245E+01   -.212E-02 0.394E-02 0.420E-02
   -.351E+02 -.828E+02 -.313E+02   0.400E+02 0.891E+02 0.337E+02   -.490E+01 -.624E+01 -.245E+01   -.212E-02 -.394E-02 0.420E-02
   -.437E+02 -.303E+02 -.491E+02   0.472E+02 0.315E+02 0.448E+02   -.354E+01 -.120E+01 0.428E+01   0.285E-03 0.266E-02 -.186E-02
   -.437E+02 0.303E+02 -.491E+02   0.472E+02 -.315E+02 0.448E+02   -.354E+01 0.120E+01 0.428E+01   0.285E-03 -.266E-02 -.186E-02
   0.293E+02 -.464E+02 -.991E+02   -.360E+02 0.502E+02 0.975E+02   0.656E+01 -.386E+01 0.153E+01   0.886E-03 0.181E-02 -.169E-02
   0.293E+02 0.464E+02 -.991E+02   -.360E+02 -.502E+02 0.975E+02   0.656E+01 0.386E+01 0.153E+01   0.886E-03 -.181E-02 -.169E-02
   -.751E+02 0.451E+02 -.979E+02   0.822E+02 -.493E+02 0.979E+02   -.693E+01 0.426E+01 -.346E-01   -.206E-03 0.329E-02 -.119E-02
   -.751E+02 -.451E+02 -.979E+02   0.822E+02 0.493E+02 0.979E+02   -.693E+01 -.426E+01 -.346E-01   -.206E-03 -.329E-02 -.119E-02
   0.235E+02 0.557E+02 -.104E+03   -.295E+02 -.612E+02 0.103E+03   0.602E+01 0.544E+01 0.597E+00   -.377E-03 0.264E-02 -.186E-02
   0.235E+02 -.557E+02 -.104E+03   -.295E+02 0.612E+02 0.103E+03   0.602E+01 -.544E+01 0.597E+00   -.377E-03 -.264E-02 -.186E-02
   0.176E+00 0.778E+02 0.160E+01   0.169E+00 -.855E+02 -.661E-01   -.275E+00 0.769E+01 -.149E+01   0.403E-02 0.254E-02 0.429E-02
   0.176E+00 -.778E+02 0.160E+01   0.169E+00 0.855E+02 -.661E-01   -.275E+00 -.769E+01 -.149E+01   0.403E-02 -.254E-02 0.429E-02
   -.204E+02 -.344E+02 -.601E+02   0.225E+02 0.385E+02 0.671E+02   -.196E+01 -.413E+01 -.704E+01   0.375E-02 0.567E-02 0.174E-02
   -.204E+02 0.344E+02 -.601E+02   0.225E+02 -.385E+02 0.671E+02   -.196E+01 0.413E+01 -.704E+01   0.375E-02 -.567E-02 0.174E-02
   0.412E+02 0.150E-12 -.843E+01   -.457E+02 0.192E-12 0.152E+02   0.444E+01 0.000E+00 -.678E+01   0.752E-02 -.504E-13 0.445E-02
   -.736E+02 0.149E-12 0.536E+02   0.814E+02 0.270E-12 -.514E+02   -.784E+01 0.000E+00 -.219E+01   0.348E-02 -.299E-13 0.246E-02
   0.699E+01 0.570E-12 -.221E+03   -.781E+01 0.107E-12 0.229E+03   0.730E+00 0.000E+00 -.828E+01   0.765E-03 -.192E-12 0.106E-02
   -.737E+02 -.151E-12 -.120E+03   0.808E+02 0.118E-12 0.118E+03   -.715E+01 0.000E+00 0.156E+01   0.565E-03 -.219E-12 -.557E-03
   0.370E+02 -.150E-12 -.155E+03   -.382E+02 -.511E-13 0.163E+03   0.130E+01 0.000E+00 -.818E+01   0.583E-03 0.142E-12 -.233E-02
   0.107E+02 -.270E-12 -.218E+03   -.129E+02 -.184E-13 0.226E+03   0.198E+01 0.000E+00 -.832E+01   -.149E-02 0.200E-12 -.696E-04
   0.100E+03 -.134E-12 -.139E+03   -.108E+03 -.618E-13 0.139E+03   0.824E+01 0.000E+00 -.459E+00   0.605E-03 0.149E-12 -.121E-02
   -.956E+02 0.637E-13 -.132E+03   0.104E+03 0.548E-12 0.131E+03   -.842E+01 0.000E+00 0.735E+00   0.847E-03 0.192E-12 -.153E-02
   -.619E+02 -.542E+01 0.687E+02   0.689E+02 0.702E+01 -.713E+02   -.713E+01 -.185E+01 0.250E+01   0.142E-01 -.957E-02 -.391E-02
   -.619E+02 0.542E+01 0.687E+02   0.689E+02 -.702E+01 -.713E+02   -.713E+01 0.185E+01 0.250E+01   0.142E-01 0.957E-02 -.391E-02
   0.112E+02 0.612E+02 0.112E+03   -.134E+02 -.671E+02 -.116E+03   0.221E+01 0.575E+01 0.456E+01   0.808E-02 -.107E-01 -.102E-02
   0.112E+02 -.612E+02 0.112E+03   -.134E+02 0.671E+02 -.116E+03   0.221E+01 -.575E+01 0.456E+01   0.808E-02 0.107E-01 -.102E-02
   0.374E+02 0.198E+02 -.216E+03   -.407E+02 -.219E+02 0.223E+03   0.330E+01 0.195E+01 -.750E+01   -.401E-03 0.255E-02 -.109E-02
   0.374E+02 -.198E+02 -.216E+03   -.407E+02 0.219E+02 0.223E+03   0.330E+01 -.195E+01 -.750E+01   -.401E-03 -.255E-02 -.109E-02
   -.152E+01 -.494E+02 -.134E+03   0.283E+01 0.565E+02 0.134E+03   -.134E+01 -.704E+01 -.104E+00   -.478E-03 0.183E-02 -.147E-02
   -.152E+01 0.494E+02 -.134E+03   0.283E+01 -.565E+02 0.134E+03   -.134E+01 0.704E+01 -.104E+00   -.478E-03 -.183E-02 -.147E-02
   0.737E+02 0.308E+02 -.152E+03   -.809E+02 -.341E+02 0.153E+03   0.721E+01 0.336E+01 -.165E+01   -.946E-03 0.346E-02 -.928E-03
   0.737E+02 -.308E+02 -.152E+03   -.809E+02 0.341E+02 0.153E+03   0.721E+01 -.336E+01 -.165E+01   -.946E-03 -.346E-02 -.928E-03
   -.447E+02 0.560E+02 -.155E+03   0.496E+02 -.614E+02 0.156E+03   -.490E+01 0.550E+01 -.125E+01   -.725E-03 0.409E-02 -.686E-03
   -.447E+02 -.560E+02 -.155E+03   0.496E+02 0.614E+02 0.156E+03   -.490E+01 -.550E+01 -.125E+01   -.725E-03 -.409E-02 -.686E-03
   -.264E+02 0.809E+02 0.685E+02   0.299E+02 -.881E+02 -.693E+02   -.345E+01 0.723E+01 0.589E+00   -.113E-01 -.870E-02 -.314E-02
   -.264E+02 -.809E+02 0.685E+02   0.299E+02 0.881E+02 -.693E+02   -.345E+01 -.723E+01 0.589E+00   -.113E-01 0.870E-02 -.314E-02
   0.194E+02 0.129E+02 0.122E+03   -.232E+02 -.126E+02 -.127E+03   0.389E+01 -.254E+00 0.527E+01   -.335E-01 -.167E-01 -.113E-01
   0.194E+02 -.129E+02 0.122E+03   -.232E+02 0.126E+02 -.127E+03   0.389E+01 0.254E+00 0.527E+01   -.335E-01 0.167E-01 -.113E-01
   0.105E+02 0.198E-12 -.335E+02   -.118E+02 -.748E-13 0.375E+02   0.129E+01 0.000E+00 -.421E+01   -.560E-03 0.155E-12 -.481E-02
   0.737E+02 0.457E-12 -.140E+02   -.807E+02 -.370E-13 0.106E+02   0.699E+01 0.000E+00 0.352E+01   -.893E-03 0.113E-12 -.363E-02
 -----------------------------------------------------------------------------------------------
   0.564E+02 0.591E-10 -.235E+03   0.639E-12 0.617E-12 -.368E-11   -.567E+02 0.000E+00 0.236E+03   0.247E+00 0.199E-11 -.457E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.15497      8.02780      1.19877         0.059950      0.000000      0.065975
      4.84932      8.02780      5.52288        -0.085748      0.000000      0.039408
      5.40619     13.01548      4.13524        -0.057908      0.018990     -0.039124
      5.40619      3.04012      4.13524        -0.057908     -0.018990     -0.039124
      0.68654      0.00000      5.10720         0.204584      0.000000      0.044182
      2.80800      0.00000      0.35599         0.016409      0.000000      0.004087
      2.71469      5.44180      1.42186         0.061415      0.037829     -0.063954
      2.71469     10.61380      1.42186         0.061415     -0.037829     -0.063954
      9.31817     11.88984      2.99790         0.057178      0.014341     -0.087108
      9.31817      4.16576      2.99790         0.057178     -0.014341     -0.087108
      1.11846     11.85024      8.61472         0.011927     -0.061964      0.056798
      1.11846      4.20536      8.61472         0.011927      0.061964      0.056798
      7.91387      0.00000      9.00590        -0.021954      0.000000      0.078993
      3.22644      8.02780      9.24412        -0.108868      0.000000      0.047875
      5.62684     12.33264      8.21559         0.077844      0.049909      0.157358
      5.62684      3.72296      8.21559         0.077844     -0.049909      0.157358
      8.39350     13.30079      7.25973         0.047922     -0.053888     -0.157225
      8.39350      2.75481      7.25973         0.047922      0.053888     -0.157225
      3.59058     10.80425      7.68708        -0.093074     -0.051977     -0.004716
      3.59058      5.25135      7.68708        -0.093074      0.051977     -0.004716
      9.15475      5.39651      0.58902         0.009652     -0.264933     -0.102390
      9.15475     10.65909      0.58902         0.009652      0.264933     -0.102390
      4.77100      2.87548      0.79410        -0.369204      0.004882      0.424736
      4.77100     13.18012      0.79410        -0.369204     -0.004882      0.424736
      1.65193      8.02780      5.31499        -0.090539      0.000000     -0.037553
      8.13299      8.02780      9.63726         0.002638      0.000000      0.075587
      3.08422     14.14485      6.45588         0.065370      0.028327      0.138023
      3.08422      1.91075      6.45588         0.065370     -0.028327      0.138023
      6.70525      0.00000      4.73186         0.088363      0.000000      0.111091
      0.14696      0.00000      2.12772        -0.132904      0.000000      0.092774
      5.54244      6.10298      3.39668        -0.002219     -0.028638      0.070414
      5.54244      9.95262      3.39668        -0.002219      0.028638      0.070414
      3.71849     11.66790      8.92498        -0.012863     -0.069416     -0.083142
      3.71849      4.38770      8.92498        -0.012863      0.069416     -0.083142
      8.84307     12.08781      8.03864         0.148814      0.038997      0.077373
      8.84307      3.96779      8.03864         0.148814     -0.038997      0.077373
      6.92210     13.19718      7.06386         0.017477      0.114151      0.030639
      6.92210      2.85842      7.06386         0.017477     -0.114151      0.030639
      8.65016     14.49667      8.19489        -0.065664     -0.076097     -0.054149
      8.65016      1.55893      8.19489        -0.065664      0.076097     -0.054149
      3.98563      9.39800      8.04334        -0.032772      0.122387     -0.045389
      3.98563      6.65760      8.04334        -0.032772     -0.122387     -0.045389
      2.17591     10.83688      7.24777        -0.068967      0.075588     -0.011018
      2.17591      5.21872      7.24777        -0.068967     -0.075588     -0.011018
      9.12233     13.47918      6.03341         0.085533      0.128318      0.059173
      9.12233      2.57642      6.03341         0.085533     -0.128318      0.059173
      4.56690     11.30309      6.70624         0.047611     -0.038485     -0.085823
      4.56690      4.75251      6.70624         0.047611      0.038485     -0.085823
      1.41271      8.02780      8.30149         0.121849      0.000000      0.067095
      8.12908     10.93163      4.51942        -0.053455      0.006278      0.050118
      8.12908      5.12397      4.51942        -0.053455     -0.006278      0.050118
      1.60315     13.77655      8.90524         0.009199      0.007894      0.044111
      1.60315      2.27905      8.90524         0.009199     -0.007894      0.044111
      6.36322     10.56864      8.97138        -0.002246      0.054277      0.050531
      6.36322      5.48696      8.97138        -0.002246     -0.054277      0.050531
      1.31215     10.95131      4.22180        -0.013374      0.011837     -0.082502
      1.31215      5.10429      4.22180        -0.013374     -0.011837     -0.082502
      3.15005      8.02780      2.29044        -0.101406      0.000000      0.080778
      4.73902      4.27034      0.31615         0.016452      0.112815     -0.051505
      4.73902     11.78526      0.31615         0.016452     -0.112815     -0.051505
      9.23213      3.91155      0.91619         0.124297      0.129207      0.025122
      9.23213     12.14405      0.91619         0.124297     -0.129207      0.025122
      0.68729      5.79733     -0.25414        -0.024855     -0.026273      0.065650
      0.68729     10.25827     -0.25414        -0.024855      0.026273      0.065650
      7.86642      5.77685      0.00717         0.054943     -0.058704      0.011314
      7.86642     10.27875      0.00717         0.054943      0.058704      0.011314
      4.36248      1.95181     -0.27770        -0.042623     -0.082243     -0.037086
      4.36248     14.10379     -0.27770        -0.042623      0.082243     -0.037086
      6.13400      2.52800      1.27759         0.055702     -0.107708      0.187815
      6.13400     13.52760      1.27759         0.055702      0.107708      0.187815
      9.29479      6.00711      1.99947         0.100741      0.152773      0.241975
      9.29479     10.04849      1.99947         0.100741     -0.152773      0.241975
      3.80249      2.72587      1.99065         0.060909      0.071981     -0.149714
      3.80249     13.32973      1.99065         0.060909     -0.071981     -0.149714
      5.04179      8.02780     10.43521         0.001310      0.000000     -0.005148
      6.30794      0.00000     10.06739        -0.043228      0.000000     -0.037699
     -0.35043      0.00000     10.65982         0.026963      0.000000     -0.122399
      1.24572      2.61037      3.31158         0.053308      0.341948     -0.287201
      1.24572     13.44523      3.31158         0.053308     -0.341948     -0.287201
      6.05191     13.38123      9.93182        -0.119958      0.104213     -0.031399
      6.05191      2.67437      9.93182        -0.119958     -0.104213     -0.031399
      0.89077     10.59387     10.21709        -0.149071      0.013286     -0.014241
      0.89077      5.46173     10.21709        -0.149071     -0.013286     -0.014241
      7.95886      2.60565      3.06112        -0.070597     -0.048402     -0.097151
      7.95886     13.44995      3.06112        -0.070597      0.048402     -0.097151
      5.39178      0.00000      7.35274         0.006064      0.000000     -0.000368
      1.45943      8.02780      7.28615        -0.101515      0.000000      0.026868
      0.46850      8.02780      8.58446         0.058483      0.000000      0.033310
      7.30620     10.50405      4.11586         0.000633      0.075207     -0.022025
      7.30620      5.55155      4.11586         0.000633     -0.075207     -0.022025
      8.68983     10.18678      4.79937        -0.014884     -0.008828     -0.073187
      8.68983      5.86882      4.79937        -0.014884      0.008828     -0.073187
      2.22907     13.99199      8.09421        -0.026282      0.016129      0.012844
      2.22907      2.06361      8.09421        -0.026282     -0.016129      0.012844
      0.76950     14.26656      8.69490        -0.053617     -0.021972     -0.012648
      0.76950      1.78904      8.69490        -0.053617      0.021972     -0.012648
      7.19200     10.04360      8.96997         0.103170      0.110788     -0.041621
      7.19200      6.01200      8.96997         0.103170     -0.110788     -0.041621
      5.64801      9.90143      8.89481        -0.041492     -0.078105      0.032082
      5.64801      6.15417      8.89481        -0.041492      0.078105      0.032082
      1.34620      9.98721      4.43631         0.047780     -0.007851      0.015383
      1.34620      6.06839      4.43631         0.047780      0.007851      0.015383
      1.53916     11.41096      5.04978         0.103887      0.066022     -0.040195
      1.53916      4.64464      5.04978         0.103887     -0.066022     -0.040195
      2.63984      8.02780      3.12574        -0.045372      0.000000     -0.040038
      4.08589      8.02780      2.58206        -0.001345      0.000000      0.006398
      4.97381      8.02780     11.40812        -0.102277      0.000000     -0.028730
      6.02463      8.02780     10.23251        -0.048568      0.000000     -0.066072
      5.22401      0.00000      8.30668         0.097359      0.000000     -0.015554
     -0.55533      0.00000     11.60790        -0.182267      0.000000      0.032275
      5.33870      0.00000     10.09972         0.114430      0.000000      0.201545
      0.62117      0.00000     10.59488        -0.005424      0.000000     -0.142995
      2.15346      2.84534      2.98112        -0.074224     -0.215386     -0.118282
      2.15346     13.21026      2.98112        -0.074224      0.215386     -0.118282
      0.97102      1.86604      2.71527        -0.005542     -0.136558      0.027950
      0.97102     14.18956      2.71527        -0.005542      0.136558      0.027950
      5.66730     13.17344     10.79989        -0.024061     -0.227437     -0.107938
      5.66730      2.88216     10.79989        -0.024061      0.227437     -0.107938
      6.22577     14.36960      9.95786         0.001287      0.055145      0.055087
      6.22577      1.68600      9.95786         0.001287     -0.055145      0.055087
      0.02188     10.17769     10.41297        -0.001783      0.018420     -0.151776
      0.02188      5.87791     10.41297        -0.001783     -0.018420     -0.151776
      1.53538      9.85073     10.37471         0.091720      0.064398      0.019461
      1.53538      6.20487     10.37471         0.091720     -0.064398      0.019461
      8.38239      1.72300      2.98351         0.015850      0.024636     -0.103274
      8.38239     14.33260      2.98351         0.015850     -0.024636     -0.103274
      7.34237      2.63246      2.24139         0.025572      0.056028      0.106739
      7.34237     13.42314      2.24139         0.025572     -0.056028      0.106739
      6.31378      0.00000      5.99949         0.045246      0.000000     -0.180086
      4.49527      0.00000      6.92530         0.076852      0.000000      0.058575
 -----------------------------------------------------------------------------------
    total drift:                               -0.000525      0.000000     -0.011101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.2396242857 eV

  energy  without entropy=     -667.1859346593  energy(sigma->0) =     -667.21277947
 
 d Force = 0.6925060E-01[ 0.481E-01, 0.904E-01]  d Energy = 0.6996184E-01-0.711E-03
 d Force = 0.3403713E+02[ 0.342E+02, 0.339E+02]  d Ewald  = 0.3403739E+02-0.260E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.069962  1 .order   -0.069251   -0.090428   -0.048073
  (g-gl).g = 0.371E+00      g.g   = 0.323E+00  gl.gl    = 0.653E+00
 g(Force)  = 0.323E+00   g(Stress)= 0.000E+00 ortho     = 0.198E-01
 gamma     =   0.56820
 trial     =   0.27035
 opt step  =   0.57718  (harmonic =   0.57718) maximal distance =0.03804927
 next E    =  -667.266194   (d E  =  -0.09653)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2348941E-01  (-0.2515000E+01)
 number of electron     559.9999894 magnetization 
 augmentation part       34.5962702 magnetization 

  free energy =  -0.658979492682E+03  energy without entropy=  -0.658926786449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.8660087E-01  (-0.8536494E-01)
 number of electron     559.9999895 magnetization 
 augmentation part       34.5089980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2922
  0.2922

  free energy =  -0.659066093549E+03  energy without entropy=  -0.659002433279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1582875E-01  (-0.1340370E+00)
 number of electron     559.9999893 magnetization 
 augmentation part       34.6784203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5078
  0.8804  0.1352

  free energy =  -0.659081922299E+03  energy without entropy=  -0.659036316934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3762678E-01  (-0.2306124E-01)
 number of electron     559.9999894 magnetization 
 augmentation part       34.5580672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4132
  0.9043  0.1677  0.1677

  free energy =  -0.659044295515E+03  energy without entropy=  -0.658988090653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.7895318E-02  (-0.1592178E-01)
 number of electron     559.9999893 magnetization 
 augmentation part       34.6420806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7149
  1.5652  1.0423  0.1260  0.1260

  free energy =  -0.659036400196E+03  energy without entropy=  -0.658986849158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4861871E-02  (-0.1681164E-01)
 number of electron     559.9999894 magnetization 
 augmentation part       34.5508057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7434
  2.0278  1.0204  0.4123  0.1284  0.1284

  free energy =  -0.659041262068E+03  energy without entropy=  -0.658984210587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.8119755E-02  (-0.2888070E-02)
 number of electron     559.9999894 magnetization 
 augmentation part       34.5675647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.2244  1.0355  0.8502  0.3687  0.1280  0.1280

  free energy =  -0.659033142313E+03  energy without entropy=  -0.658978939160E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.2009000E-02  (-0.5037296E-02)
 number of electron     559.9999894 magnetization 
 augmentation part       34.5837781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8763
  2.4691  1.1808  1.1808  0.6188  0.4292  0.1279  0.1279

  free energy =  -0.659031133313E+03  energy without entropy=  -0.658978280810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.4297513E-03  (-0.7038330E-03)
 number of electron     559.9999894 magnetization 
 augmentation part       34.5837781 magnetization 

  free energy =  -0.659030703562E+03  energy without entropy=  -0.658978304688E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4333       2 -39.3486       3 -38.5128       4 -38.5128       5 -39.2416
       6 -37.6913       7 -37.4207       8 -37.4207       9 -42.1121      10 -42.1121
      11 -44.8528      12 -44.8528      13 -45.0359      14 -44.6913      15 -44.7432
      16 -44.7432      17 -99.7953      18 -99.7953      19-100.2813      20-100.2813
      21 -96.1869      22 -96.1869      23 -96.2065      24 -96.2065      25 -97.4341
      26 -98.5008      27 -97.0687      28 -97.0687      29 -98.6182      30 -96.4278
      31 -96.1586      32 -96.1586      33 -79.8109      34 -79.8109      35 -79.5247
      36 -79.5247      37 -79.5324      38 -79.5324      39 -79.7906      40 -79.7906
      41 -80.0274      42 -80.0274      43 -80.0121      44 -80.0121      45 -78.8622
      46 -78.8622      47 -79.7009      48 -79.7009      49 -79.8460      50 -78.4089
      51 -78.4089      52 -79.8932      53 -79.8932      54 -80.4120      55 -80.4120
      56 -78.8565      57 -78.8565      58 -77.8040      59 -75.8381      60 -75.8381
      61 -75.9681      62 -75.9681      63 -75.8260      64 -75.8260      65 -75.8380
      66 -75.8380      67 -75.8519      68 -75.8519      69 -76.1160      70 -76.1160
      71 -76.0497      72 -76.0497      73 -75.9186      74 -75.9186      75 -80.8406
      76 -79.7399      77 -81.8374      78 -78.1458      79 -78.1458      80 -80.9678
      81 -80.9678      82 -81.1473      83 -81.1473      84 -77.8062      85 -77.8062
      86 -79.5485      87 -42.5221      88 -43.5209      89 -41.2733      90 -41.2733
      91 -42.5404      92 -42.5404      93 -42.2147      94 -42.2147      95 -43.6004
      96 -43.6004      97 -43.9472      98 -43.9472      99 -44.0334     100 -44.0334
     101 -42.2475     102 -42.2475     103 -42.6913     104 -42.6913     105 -41.8324
     106 -41.5348     107 -44.6233     108 -43.8711     109 -43.9457     110 -45.5508
     111 -44.6783     112 -45.4690     113 -41.4701     114 -41.4701     115 -41.4659
     116 -41.4659     117 -44.9917     118 -44.9917     119 -43.9971     120 -43.9971
     121 -44.5991     122 -44.5991     123 -44.3748     124 -44.3748     125 -41.7286
     126 -41.7286     127 -40.4609     128 -40.4609     129 -41.8291     130 -42.6407
 
 
 
 E-fermi :  -2.0872     XC(G=0):  -4.2136     alpha+bet : -3.1975

 Fermi energy:        -2.0872364985

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0746      2.00000
      2     -31.9445      2.00000
      3     -31.2284      2.00000
      4     -31.2284      2.00000
      5     -30.4100      2.00000
      6     -30.1575      2.00000
      7     -30.1566      2.00000
      8     -30.1502      2.00000
      9     -28.8145      2.00000
     10     -28.8064      2.00000
     11     -28.1765      2.00000
     12     -28.1717      2.00000
     13     -26.4125      2.00000
     14     -25.6781      2.00000
     15     -25.6744      2.00000
     16     -25.6710      2.00000
     17     -25.6068      2.00000
     18     -25.3775      2.00000
     19     -25.1257      2.00000
     20     -25.1055      2.00000
     21     -24.8080      2.00000
     22     -24.8056      2.00000
     23     -24.5873      2.00000
     24     -24.5830      2.00000
     25     -24.5814      2.00000
     26     -24.5289      2.00000
     27     -24.5276      2.00000
     28     -24.5156      2.00000
     29     -24.5090      2.00000
     30     -24.4745      2.00000
     31     -24.3129      2.00000
     32     -24.2985      2.00000
     33     -24.2939      2.00000
     34     -24.2877      2.00000
     35     -24.0841      2.00000
     36     -24.0820      2.00000
     37     -23.9868      2.00000
     38     -23.9806      2.00000
     39     -23.9431      2.00000
     40     -23.9076      2.00000
     41     -23.7452      2.00000
     42     -23.5359      2.00000
     43     -23.5332      2.00000
     44     -23.0208      2.00000
     45     -23.0204      2.00000
     46     -22.7382      2.00000
     47     -22.7331      2.00000
     48     -22.5431      2.00000
     49     -22.4631      2.00000
     50     -22.4607      2.00000
     51     -20.6178      2.00000
     52     -20.6169      2.00000
     53     -20.5159      2.00000
     54     -20.5142      2.00000
     55     -20.5002      2.00000
     56     -20.4963      2.00000
     57     -20.3897      2.00000
     58     -20.3873      2.00000
     59     -20.0998      2.00000
     60     -20.0991      2.00000
     61     -20.0652      2.00000
     62     -20.0626      2.00000
     63     -18.6856      2.00000
     64     -17.9852      2.00000
     65     -17.0317      2.00000
     66     -16.7167      2.00000
     67     -16.6364      2.00000
     68     -16.1084      2.00000
     69     -16.0165      2.00000
     70     -15.9340      2.00000
     71     -15.6244      2.00000
     72     -15.4584      2.00000
     73     -15.3972      2.00000
     74     -15.3677      2.00000
     75     -15.3544      2.00000
     76     -15.3332      2.00000
     77     -14.7551      2.00000
     78     -14.7506      2.00000
     79     -14.7141      2.00000
     80     -14.7140      2.00000
     81     -14.6985      2.00000
     82     -14.6936      2.00000
     83     -14.4706      2.00000
     84     -14.3111      2.00000
     85     -14.2195      2.00000
     86     -14.1205      2.00000
     87     -14.0689      2.00000
     88     -13.9884      2.00000
     89     -13.8760      2.00000
     90     -13.8756      2.00000
     91     -13.7537      2.00000
     92     -13.7524      2.00000
     93     -13.7076      2.00000
     94     -13.6850      2.00000
     95     -13.6593      2.00000
     96     -13.6578      2.00000
     97     -13.6177      2.00000
     98     -13.6143      2.00000
     99     -13.5757      2.00000
    100     -13.5426      2.00000
    101     -13.3248      2.00000
    102     -13.3170      2.00000
    103     -13.2816      2.00000
    104     -13.2293      2.00000
    105     -13.0127      2.00000
    106     -12.9732      2.00000
    107     -12.3858      2.00000
    108     -12.3439      2.00000
    109     -12.2623      2.00000
    110     -12.2179      2.00000
    111     -12.1894      2.00000
    112     -12.1631      2.00000
    113     -11.9243      2.00000
    114     -11.7902      2.00000
    115     -11.7804      2.00000
    116     -11.7559      2.00000
    117     -11.6256      2.00000
    118     -11.5866      2.00000
    119     -11.5538      2.00000
    120     -11.4573      2.00000
    121     -11.4525      2.00000
    122     -11.3282      2.00000
    123     -11.2619      2.00000
    124     -11.0994      2.00000
    125     -11.0297      2.00000
    126     -11.0149      2.00000
    127     -10.9718      2.00000
    128     -10.8869      2.00000
    129     -10.8347      2.00000
    130     -10.8257      2.00000
    131     -10.8218      2.00000
    132     -10.8139      2.00000
    133     -10.5362      2.00000
    134     -10.5158      2.00000
    135     -10.4355      2.00000
    136     -10.3182      2.00000
    137     -10.2959      2.00000
    138     -10.2741      2.00000
    139     -10.1338      2.00000
    140     -10.1015      2.00000
    141     -10.0871      2.00000
    142     -10.0713      2.00000
    143     -10.0069      2.00000
    144      -9.7228      2.00000
    145      -9.7024      2.00000
    146      -9.6634      2.00000
    147      -9.5551      2.00000
    148      -9.5228      2.00000
    149      -9.2321      2.00000
    150      -9.2293      2.00000
    151      -8.8200      2.00000
    152      -8.7716      2.00000
    153      -8.7158      2.00000
    154      -8.6681      2.00000
    155      -8.5871      2.00000
    156      -8.5597      2.00000
    157      -8.5357      2.00000
    158      -8.4821      2.00000
    159      -8.4590      2.00000
    160      -8.3624      2.00000
    161      -8.3070      2.00000
    162      -8.2941      2.00000
    163      -8.2781      2.00000
    164      -8.2536      2.00000
    165      -8.1585      2.00000
    166      -8.1428      2.00000
    167      -8.1243      2.00000
    168      -8.0335      2.00000
    169      -7.9762      2.00000
    170      -7.9437      2.00000
    171      -7.9408      2.00000
    172      -7.9199      2.00000
    173      -7.8917      2.00000
    174      -7.8467      2.00000
    175      -7.8206      2.00000
    176      -7.7951      2.00000
    177      -7.7484      2.00000
    178      -7.7392      2.00000
    179      -7.7095      2.00000
    180      -7.7067      2.00000
    181      -7.6757      2.00000
    182      -7.6486      2.00000
    183      -7.6282      2.00000
    184      -7.5332      2.00000
    185      -7.4786      2.00000
    186      -7.4355      2.00000
    187      -7.4215      2.00000
    188      -7.2956      2.00000
    189      -7.2913      2.00000
    190      -7.2897      2.00000
    191      -7.2624      2.00000
    192      -7.2447      2.00000
    193      -7.2413      2.00000
    194      -7.2024      2.00000
    195      -7.2007      2.00000
    196      -7.1652      2.00000
    197      -7.1346      2.00000
    198      -7.1047      2.00000
    199      -7.0765      2.00000
    200      -6.8669      2.00000
    201      -6.7095      2.00000
    202      -6.6981      2.00000
    203      -6.6584      2.00000
    204      -6.5824      2.00000
    205      -6.5646      2.00000
    206      -6.5121      2.00000
    207      -6.4677      2.00000
    208      -6.3526      2.00000
    209      -6.3510      2.00000
    210      -6.3007      2.00000
    211      -6.2511      2.00000
    212      -6.2424      2.00000
    213      -6.1866      2.00000
    214      -6.1055      2.00000
    215      -6.0360      2.00000
    216      -6.0331      2.00000
    217      -6.0193      2.00000
    218      -5.8862      2.00000
    219      -5.8859      2.00000
    220      -5.8020      2.00000
    221      -5.7667      2.00000
    222      -5.6882      2.00000
    223      -5.6675      2.00000
    224      -5.6576      2.00000
    225      -5.5647      2.00000
    226      -5.4257      2.00000
    227      -5.3964      2.00000
    228      -5.2860      2.00000
    229      -5.1765      2.00000
    230      -5.1321      2.00000
    231      -5.0899      2.00000
    232      -5.0707      2.00000
    233      -5.0342      2.00000
    234      -4.9837      2.00000
    235      -4.9466      2.00000
    236      -4.9397      2.00000
    237      -4.8945      2.00000
    238      -4.8672      2.00000
    239      -4.7102      2.00000
    240      -4.5903      2.00000
    241      -4.5267      2.00000
    242      -4.5057      2.00000
    243      -4.4902      2.00000
    244      -4.4459      2.00000
    245      -4.4131      2.00000
    246      -4.3952      2.00000
    247      -4.3573      2.00000
    248      -4.3509      2.00000
    249      -4.2803      2.00000
    250      -4.2632      2.00000
    251      -4.2516      2.00000
    252      -4.2347      2.00000
    253      -4.1922      2.00000
    254      -4.1566      2.00000
    255      -4.1411      2.00000
    256      -4.1078      2.00000
    257      -4.0665      2.00000
    258      -4.0274      2.00000
    259      -4.0195      2.00000
    260      -3.9811      2.00000
    261      -3.9739      2.00000
    262      -3.9703      2.00000
    263      -3.8783      2.00000
    264      -3.8593      2.00000
    265      -3.8333      2.00000
    266      -3.8225      2.00000
    267      -3.7924      2.00000
    268      -3.6784      2.00000
    269      -2.5498      2.00000
    270      -2.5000      2.00000
    271      -2.3327      2.00000
    272      -2.3240      2.00000
    273      -2.2860      2.00000
    274      -2.2730      2.00000
    275      -2.2391      1.99998
    276      -2.2290      1.99994
    277      -2.1753      1.98721
    278      -2.1597      1.95966
    279      -2.1414      1.87476
    280      -2.1215      1.66778
    281      -2.1022      1.32726
    282      -1.2445      0.00000
    283      -0.4005      0.00000
    284      -0.1546      0.00000
    285       0.1254      0.00000
    286       0.3632      0.00000
    287       0.3750      0.00000
    288       0.5908      0.00000
    289       0.8529      0.00000
    290       1.0934      0.00000
    291       1.1728      0.00000
    292       1.2116      0.00000
    293       1.3676      0.00000
    294       1.5167      0.00000
    295       1.6982      0.00000
    296       1.8424      0.00000
    297       2.0017      0.00000
    298       2.0288      0.00000
    299       2.0840      0.00000
    300       2.1106      0.00000
    301       2.2220      0.00000
    302       2.2605      0.00000
    303       2.2674      0.00000
    304       2.3499      0.00000
    305       2.3857      0.00000
    306       2.3953      0.00000
    307       2.4468      0.00000
    308       2.4899      0.00000
    309       2.5597      0.00000
    310       2.6140      0.00000
    311       2.6622      0.00000
    312       2.6936      0.00000
    313       2.7787      0.00000
    314       2.8223      0.00000
    315       2.8503      0.00000
    316       2.8818      0.00000
    317       2.9083      0.00000
    318       2.9825      0.00000
    319       3.0677      0.00000
    320       3.0698      0.00000
    321       3.0999      0.00000
    322       3.1642      0.00000
    323       3.2429      0.00000
    324       3.2664      0.00000
    325       3.3002      0.00000
    326       3.3515      0.00000
    327       3.3798      0.00000
    328       3.3928      0.00000
    329       3.4439      0.00000
    330       3.4667      0.00000
    331       3.4963      0.00000
    332       3.5773      0.00000
    333       3.5980      0.00000
    334       3.6455      0.00000
    335       3.6715      0.00000
    336       3.7176      0.00000
    337       3.7222      0.00000
    338       3.7877      0.00000
    339       3.7929      0.00000
    340       3.8087      0.00000
    341       3.8589      0.00000
    342       3.8868      0.00000
    343       3.8921      0.00000
    344       3.9329      0.00000
    345       3.9640      0.00000
    346       3.9672      0.00000
    347       4.0220      0.00000
    348       4.0788      0.00000
    349       4.1028      0.00000
    350       4.1423      0.00000
    351       4.1850      0.00000
    352       4.2119      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0746      2.00000
      2     -31.9445      2.00000
      3     -31.2284      2.00000
      4     -31.2284      2.00000
      5     -30.4100      2.00000
      6     -30.1575      2.00000
      7     -30.1566      2.00000
      8     -30.1503      2.00000
      9     -28.8144      2.00000
     10     -28.8064      2.00000
     11     -28.1766      2.00000
     12     -28.1718      2.00000
     13     -26.4125      2.00000
     14     -25.6781      2.00000
     15     -25.6745      2.00000
     16     -25.6710      2.00000
     17     -25.6067      2.00000
     18     -25.3774      2.00000
     19     -25.1256      2.00000
     20     -25.1054      2.00000
     21     -24.8069      2.00000
     22     -24.8046      2.00000
     23     -24.5909      2.00000
     24     -24.5833      2.00000
     25     -24.5818      2.00000
     26     -24.5284      2.00000
     27     -24.5271      2.00000
     28     -24.5221      2.00000
     29     -24.5053      2.00000
     30     -24.4673      2.00000
     31     -24.3133      2.00000
     32     -24.2988      2.00000
     33     -24.2956      2.00000
     34     -24.2883      2.00000
     35     -24.0839      2.00000
     36     -24.0817      2.00000
     37     -23.9871      2.00000
     38     -23.9809      2.00000
     39     -23.9428      2.00000
     40     -23.9075      2.00000
     41     -23.7453      2.00000
     42     -23.5359      2.00000
     43     -23.5332      2.00000
     44     -23.0208      2.00000
     45     -23.0204      2.00000
     46     -22.7421      2.00000
     47     -22.7370      2.00000
     48     -22.5431      2.00000
     49     -22.4585      2.00000
     50     -22.4562      2.00000
     51     -20.6178      2.00000
     52     -20.6169      2.00000
     53     -20.5163      2.00000
     54     -20.5146      2.00000
     55     -20.4996      2.00000
     56     -20.4956      2.00000
     57     -20.3902      2.00000
     58     -20.3877      2.00000
     59     -20.1005      2.00000
     60     -20.0998      2.00000
     61     -20.0653      2.00000
     62     -20.0626      2.00000
     63     -18.6856      2.00000
     64     -17.9852      2.00000
     65     -17.0317      2.00000
     66     -16.7169      2.00000
     67     -16.6365      2.00000
     68     -16.1080      2.00000
     69     -16.0165      2.00000
     70     -15.9339      2.00000
     71     -15.6244      2.00000
     72     -15.4582      2.00000
     73     -15.3978      2.00000
     74     -15.3677      2.00000
     75     -15.3541      2.00000
     76     -15.3336      2.00000
     77     -14.7540      2.00000
     78     -14.7501      2.00000
     79     -14.7140      2.00000
     80     -14.7134      2.00000
     81     -14.6980      2.00000
     82     -14.6930      2.00000
     83     -14.4584      2.00000
     84     -14.3226      2.00000
     85     -14.1805      2.00000
     86     -14.1239      2.00000
     87     -14.1087      2.00000
     88     -13.9884      2.00000
     89     -13.8762      2.00000
     90     -13.8760      2.00000
     91     -13.7537      2.00000
     92     -13.7535      2.00000
     93     -13.7067      2.00000
     94     -13.6838      2.00000
     95     -13.6704      2.00000
     96     -13.6485      2.00000
     97     -13.6158      2.00000
     98     -13.6124      2.00000
     99     -13.5788      2.00000
    100     -13.5439      2.00000
    101     -13.3424      2.00000
    102     -13.3278      2.00000
    103     -13.2826      2.00000
    104     -13.2186      2.00000
    105     -12.9975      2.00000
    106     -12.9505      2.00000
    107     -12.4063      2.00000
    108     -12.3230      2.00000
    109     -12.2740      2.00000
    110     -12.2246      2.00000
    111     -12.1939      2.00000
    112     -12.1751      2.00000
    113     -11.9147      2.00000
    114     -11.7987      2.00000
    115     -11.7926      2.00000
    116     -11.7886      2.00000
    117     -11.6121      2.00000
    118     -11.5919      2.00000
    119     -11.5600      2.00000
    120     -11.4266      2.00000
    121     -11.4120      2.00000
    122     -11.3256      2.00000
    123     -11.2657      2.00000
    124     -11.1010      2.00000
    125     -11.0185      2.00000
    126     -10.8908      2.00000
    127     -10.8578      2.00000
    128     -10.8574      2.00000
    129     -10.8312      2.00000
    130     -10.8264      2.00000
    131     -10.7970      2.00000
    132     -10.7879      2.00000
    133     -10.6576      2.00000
    134     -10.5845      2.00000
    135     -10.5103      2.00000
    136     -10.4830      2.00000
    137     -10.4454      2.00000
    138     -10.2938      2.00000
    139     -10.1255      2.00000
    140     -10.1127      2.00000
    141     -10.0892      2.00000
    142     -10.0738      2.00000
    143     -10.0101      2.00000
    144      -9.6981      2.00000
    145      -9.5688      2.00000
    146      -9.5549      2.00000
    147      -9.5408      2.00000
    148      -9.5302      2.00000
    149      -9.1668      2.00000
    150      -9.1560      2.00000
    151      -8.8682      2.00000
    152      -8.8391      2.00000
    153      -8.6997      2.00000
    154      -8.6408      2.00000
    155      -8.6316      2.00000
    156      -8.5800      2.00000
    157      -8.5583      2.00000
    158      -8.5372      2.00000
    159      -8.4787      2.00000
    160      -8.3849      2.00000
    161      -8.3027      2.00000
    162      -8.2772      2.00000
    163      -8.2748      2.00000
    164      -8.2450      2.00000
    165      -8.1555      2.00000
    166      -8.0889      2.00000
    167      -8.0752      2.00000
    168      -8.0220      2.00000
    169      -7.9703      2.00000
    170      -7.9502      2.00000
    171      -7.9228      2.00000
    172      -7.8784      2.00000
    173      -7.8701      2.00000
    174      -7.8623      2.00000
    175      -7.8523      2.00000
    176      -7.8211      2.00000
    177      -7.7594      2.00000
    178      -7.7386      2.00000
    179      -7.7222      2.00000
    180      -7.7133      2.00000
    181      -7.6877      2.00000
    182      -7.6397      2.00000
    183      -7.6079      2.00000
    184      -7.5045      2.00000
    185      -7.4698      2.00000
    186      -7.4378      2.00000
    187      -7.4229      2.00000
    188      -7.2998      2.00000
    189      -7.2767      2.00000
    190      -7.2738      2.00000
    191      -7.2626      2.00000
    192      -7.2563      2.00000
    193      -7.2498      2.00000
    194      -7.2001      2.00000
    195      -7.1919      2.00000
    196      -7.1870      2.00000
    197      -7.1418      2.00000
    198      -7.1036      2.00000
    199      -7.0846      2.00000
    200      -6.8572      2.00000
    201      -6.7207      2.00000
    202      -6.7050      2.00000
    203      -6.6472      2.00000
    204      -6.5902      2.00000
    205      -6.5777      2.00000
    206      -6.5000      2.00000
    207      -6.4897      2.00000
    208      -6.3616      2.00000
    209      -6.3429      2.00000
    210      -6.3017      2.00000
    211      -6.2512      2.00000
    212      -6.2328      2.00000
    213      -6.2036      2.00000
    214      -6.0974      2.00000
    215      -6.0276      2.00000
    216      -6.0192      2.00000
    217      -6.0175      2.00000
    218      -5.8923      2.00000
    219      -5.8876      2.00000
    220      -5.7934      2.00000
    221      -5.7625      2.00000
    222      -5.6958      2.00000
    223      -5.6636      2.00000
    224      -5.6495      2.00000
    225      -5.5793      2.00000
    226      -5.4327      2.00000
    227      -5.4016      2.00000
    228      -5.2832      2.00000
    229      -5.2058      2.00000
    230      -5.1384      2.00000
    231      -5.0976      2.00000
    232      -5.0663      2.00000
    233      -5.0276      2.00000
    234      -4.9829      2.00000
    235      -4.9542      2.00000
    236      -4.9384      2.00000
    237      -4.9049      2.00000
    238      -4.8695      2.00000
    239      -4.7275      2.00000
    240      -4.6013      2.00000
    241      -4.5150      2.00000
    242      -4.4935      2.00000
    243      -4.4889      2.00000
    244      -4.4425      2.00000
    245      -4.4292      2.00000
    246      -4.3866      2.00000
    247      -4.3850      2.00000
    248      -4.3513      2.00000
    249      -4.2766      2.00000
    250      -4.2693      2.00000
    251      -4.2362      2.00000
    252      -4.2295      2.00000
    253      -4.1672      2.00000
    254      -4.1582      2.00000
    255      -4.1507      2.00000
    256      -4.1097      2.00000
    257      -4.0798      2.00000
    258      -4.0362      2.00000
    259      -4.0214      2.00000
    260      -3.9884      2.00000
    261      -3.9784      2.00000
    262      -3.9760      2.00000
    263      -3.8847      2.00000
    264      -3.8618      2.00000
    265      -3.8241      2.00000
    266      -3.8203      2.00000
    267      -3.7957      2.00000
    268      -3.6778      2.00000
    269      -2.5492      2.00000
    270      -2.4989      2.00000
    271      -2.3179      2.00000
    272      -2.3123      2.00000
    273      -2.2815      2.00000
    274      -2.2648      2.00000
    275      -2.2475      1.99999
    276      -2.2396      1.99998
    277      -2.1755      1.98747
    278      -2.1606      1.96196
    279      -2.1276      1.74660
    280      -2.1073      1.42938
    281      -2.0202      0.05802
    282      -0.9403      0.00000
    283      -0.7046      0.00000
    284      -0.2241      0.00000
    285      -0.2143      0.00000
    286       0.1332      0.00000
    287       0.7205      0.00000
    288       0.8615      0.00000
    289       0.9569      0.00000
    290       1.0091      0.00000
    291       1.1777      0.00000
    292       1.1785      0.00000
    293       1.5934      0.00000
    294       1.6083      0.00000
    295       1.6768      0.00000
    296       1.7305      0.00000
    297       1.8278      0.00000
    298       1.8306      0.00000
    299       1.9682      0.00000
    300       2.0726      0.00000
    301       2.1749      0.00000
    302       2.2773      0.00000
    303       2.2894      0.00000
    304       2.3984      0.00000
    305       2.4082      0.00000
    306       2.5001      0.00000
    307       2.5590      0.00000
    308       2.5837      0.00000
    309       2.6345      0.00000
    310       2.6941      0.00000
    311       2.7690      0.00000
    312       2.7979      0.00000
    313       2.8464      0.00000
    314       2.8696      0.00000
    315       2.9019      0.00000
    316       2.9301      0.00000
    317       3.0126      0.00000
    318       3.0308      0.00000
    319       3.0666      0.00000
    320       3.1014      0.00000
    321       3.1325      0.00000
    322       3.1849      0.00000
    323       3.2117      0.00000
    324       3.2446      0.00000
    325       3.2797      0.00000
    326       3.3158      0.00000
    327       3.3191      0.00000
    328       3.4064      0.00000
    329       3.4160      0.00000
    330       3.4460      0.00000
    331       3.4732      0.00000
    332       3.4884      0.00000
    333       3.5344      0.00000
    334       3.5693      0.00000
    335       3.6160      0.00000
    336       3.6321      0.00000
    337       3.6659      0.00000
    338       3.7179      0.00000
    339       3.8026      0.00000
    340       3.8040      0.00000
    341       3.8115      0.00000
    342       3.9044      0.00000
    343       3.9259      0.00000
    344       3.9294      0.00000
    345       3.9769      0.00000
    346       3.9940      0.00000
    347       4.0084      0.00000
    348       4.0398      0.00000
    349       4.0974      0.00000
    350       4.1065      0.00000
    351       4.1246      0.00000
    352       4.1917      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.645  -0.314   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.314  -1.853   0.000  -0.003   0.005   0.000  -0.003   0.004
  0.000   0.000 -17.284   0.000   0.000 -17.019   0.000   0.000
 -0.002  -0.003   0.000 -17.301  -0.004   0.000 -17.036  -0.004
  0.003   0.005   0.000  -0.004 -17.306   0.000  -0.004 -17.040
  0.000   0.000 -17.019   0.000   0.000 -16.751   0.000   0.000
 -0.002  -0.003   0.000 -17.036  -0.004   0.000 -16.767  -0.004
  0.003   0.004   0.000  -0.004 -17.040   0.000  -0.004 -16.771
  0.000   0.000   0.004   0.000   0.000   0.003   0.000   0.000
  0.000   0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.002  -0.000  -0.003  -0.002
 -0.003  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.009  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.041   0.068   0.000   0.042  -0.069   0.000   0.000   0.002   0.002   0.006
 -0.006   0.203   0.000   0.092  -0.178   0.000  -0.069   0.138   0.000   0.000  -0.009  -0.014  -0.021
  0.000   0.000   4.201   0.000   0.000  -2.055   0.000   0.000  -0.075   0.077   0.000   0.000   0.000
 -0.041   0.092   0.000   2.789  -0.480   0.000  -0.848   0.428   0.000   0.000  -0.009  -0.019  -0.045
  0.068  -0.178   0.000  -0.480   2.480   0.000   0.427  -0.593   0.000   0.000   0.027  -0.010   0.008
  0.000   0.000  -2.055   0.000   0.000   1.926   0.000   0.000   0.062  -0.065   0.000   0.000   0.000
  0.042  -0.069   0.000  -0.848   0.427   0.000   0.917  -0.378   0.000   0.000   0.013   0.011   0.040
 -0.069   0.138   0.000   0.428  -0.593   0.000  -0.378   0.713   0.000   0.000  -0.021   0.012  -0.014
  0.000   0.000  -0.075   0.000   0.000   0.062   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.077   0.000   0.000  -0.065   0.000   0.000  -0.004   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.009   0.027   0.000   0.013  -0.021   0.000   0.000   0.002  -0.000   0.002
  0.002  -0.014   0.000  -0.019  -0.010   0.000   0.011   0.012   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.021   0.000  -0.045   0.008   0.000   0.040  -0.014   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196321
  Edisp (eV):   -8.23678

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89345.28132 87735.60395-99748.75646     0.00000     0.00000    45.95832
  Hartree 98395.51364 97550.05640-86330.98844    -0.00000    -0.00000   109.09471
  E(xc)   -2500.21497 -2504.28549 -2504.26316     0.00000    -0.00000     0.28972
  Local  ************************178352.43950     0.00000     0.00000  -165.10088
  n-local  -660.95400  -677.94037  -678.12576     0.00000     0.00000    -5.14841
  augment   148.56066   160.33231   161.99144     0.00000    -0.00000    -0.52425
  Kinetic 10090.31155 10301.86397 10277.48934     0.00000     0.00000    12.28971
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.56162    -9.37052    -7.24084    -0.00000     0.00000     0.21235
  -------------------------------------------------------------------------------------
  Total      -2.87905     0.68741    -8.80646     0.00000     0.00000    -2.92874
  in kB      -1.25193     0.29892    -3.82942     0.00000     0.00000    -1.27354
  external pressure =       -1.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.151E+03 -.156E-11 0.855E+03   -.150E+03 -.606E-14 -.856E+03   -.173E+01 0.000E+00 0.102E+01   -.101E-01 0.129E-11 0.726E-01
   -.144E+03 0.453E-11 -.411E+02   0.144E+03 -.500E-13 0.375E+02   0.384E+00 0.000E+00 0.338E+01   -.229E-01 0.461E-12 0.134E+00
   0.677E+02 -.509E+02 0.156E+03   -.679E+02 0.506E+02 -.159E+03   0.114E+00 0.260E+00 0.293E+01   0.697E-02 -.170E-01 0.133E+00
   0.677E+02 0.509E+02 0.156E+03   -.679E+02 -.506E+02 -.159E+03   0.114E+00 -.260E+00 0.293E+01   0.697E-02 0.170E-01 0.133E+00
   -.105E+03 -.181E-11 0.317E+02   0.106E+03 -.293E-13 -.334E+02   -.639E+00 0.000E+00 0.159E+01   0.500E-02 -.801E-12 0.976E-01
   0.154E+03 -.637E-13 0.105E+04   -.151E+03 -.222E-13 -.105E+04   -.290E+01 0.000E+00 0.679E+00   -.755E-01 -.122E-11 0.207E-01
   -.665E+02 -.922E+02 0.866E+03   0.674E+02 0.923E+02 -.868E+03   -.784E+00 -.974E-01 0.211E+01   -.232E-01 0.554E-01 0.824E-01
   -.665E+02 0.922E+02 0.866E+03   0.674E+02 -.923E+02 -.868E+03   -.784E+00 0.974E-01 0.211E+01   -.232E-01 -.554E-01 0.824E-01
   -.294E+01 -.946E+01 0.892E+02   0.221E+01 0.915E+01 -.909E+02   0.771E+00 0.296E+00 0.152E+01   0.711E-03 -.255E-02 0.250E-01
   -.294E+01 0.946E+01 0.892E+02   0.221E+01 -.915E+01 -.909E+02   0.771E+00 -.296E+00 0.152E+01   0.711E-03 0.255E-02 0.250E-01
   0.878E+01 0.674E+01 -.209E+03   -.960E+01 -.595E+01 0.208E+03   0.901E+00 -.817E+00 0.797E+00   0.520E-02 -.193E-01 0.209E-01
   0.878E+01 -.674E+01 -.209E+03   -.960E+01 0.595E+01 0.208E+03   0.901E+00 0.817E+00 0.797E+00   0.520E-02 0.193E-01 0.209E-01
   0.452E+01 -.507E-12 -.212E+03   -.418E+01 -.222E-14 0.212E+03   -.325E+00 0.000E+00 0.542E+00   0.608E-03 -.291E-12 0.101E-01
   0.242E+02 0.117E-13 -.276E+03   -.241E+02 0.756E-14 0.274E+03   -.960E-01 0.000E+00 0.219E+01   -.183E-01 0.179E-12 0.339E-01
   0.284E+01 -.236E+02 -.172E+03   -.137E+01 0.228E+02 0.172E+03   -.139E+01 0.798E+00 0.308E+00   -.358E-02 -.970E-02 0.160E-01
   0.284E+01 0.236E+02 -.172E+03   -.137E+01 -.228E+02 0.172E+03   -.139E+01 -.798E+00 0.308E+00   -.358E-02 0.970E-02 0.160E-01
   0.367E+01 0.254E+02 -.336E+03   -.874E+00 -.263E+02 0.328E+03   -.302E+01 0.871E+00 0.738E+01   0.875E-02 -.165E-01 0.547E-01
   0.367E+01 -.254E+02 -.336E+03   -.874E+00 0.263E+02 0.328E+03   -.302E+01 -.871E+00 0.738E+01   0.875E-02 0.165E-01 0.547E-01
   0.265E+02 0.542E+00 -.383E+03   -.253E+02 0.201E+01 0.382E+03   -.140E+01 -.281E+01 0.120E+01   -.181E-01 -.560E-01 0.916E-01
   0.265E+02 -.542E+00 -.383E+03   -.253E+02 -.201E+01 0.382E+03   -.140E+01 0.281E+01 0.120E+01   -.181E-01 0.560E-01 0.916E-01
   0.126E+02 0.688E+01 0.723E+03   -.130E+02 -.568E+01 -.727E+03   0.410E+00 -.172E+01 0.375E+01   0.526E-02 0.791E-02 0.380E-01
   0.126E+02 -.688E+01 0.723E+03   -.130E+02 0.568E+01 -.727E+03   0.410E+00 0.172E+01 0.375E+01   0.526E-02 -.791E-02 0.380E-01
   -.109E+02 0.395E+02 0.671E+03   0.111E+02 -.383E+02 -.675E+03   -.601E+00 -.104E+01 0.361E+01   0.120E-01 -.225E-01 0.865E-01
   -.109E+02 -.395E+02 0.671E+03   0.111E+02 0.383E+02 -.675E+03   -.601E+00 0.104E+01 0.361E+01   0.120E-01 0.225E-01 0.865E-01
   0.109E+03 -.840E-12 -.125E+01   -.109E+03 -.138E-13 0.857E+00   -.670E-01 0.000E+00 0.242E+00   0.325E-02 0.384E-12 0.116E+00
   -.303E+02 -.217E-11 -.778E+03   0.305E+02 0.178E-13 0.779E+03   -.306E+00 0.000E+00 -.309E+00   0.528E-01 0.144E-11 0.453E-01
   -.224E+02 -.879E+02 -.189E+03   0.226E+02 0.878E+02 0.187E+03   -.139E+00 0.155E+00 0.152E+01   -.253E-02 -.140E-01 0.790E-01
   -.224E+02 0.879E+02 -.189E+03   0.226E+02 -.878E+02 0.187E+03   -.139E+00 -.155E+00 0.152E+01   -.253E-02 0.140E-01 0.790E-01
   0.513E+02 -.511E-12 0.188E+03   -.503E+02 -.532E-14 -.192E+03   -.104E+01 0.000E+00 0.440E+01   0.132E-01 -.824E-12 0.823E-01
   0.321E+02 0.172E-11 0.679E+03   -.327E+02 0.169E-13 -.680E+03   0.487E+00 0.000E+00 0.155E+01   -.122E-01 -.159E-11 0.526E-01
   -.188E+01 -.550E+02 0.308E+03   0.137E+01 0.549E+02 -.309E+03   0.522E+00 0.939E-01 0.104E+01   -.359E-02 0.229E-01 0.958E-01
   -.188E+01 0.550E+02 0.308E+03   0.137E+01 -.549E+02 -.309E+03   0.522E+00 -.939E-01 0.104E+01   -.359E-02 -.229E-01 0.958E-01
   0.727E+01 -.172E+03 -.877E+03   -.764E+01 0.195E+03 0.915E+03   0.374E+00 -.226E+02 -.379E+02   -.364E-01 -.799E-01 0.652E-01
   0.727E+01 0.172E+03 -.877E+03   -.764E+01 -.195E+03 0.915E+03   0.374E+00 0.226E+02 -.379E+02   -.364E-01 0.799E-01 0.652E-01
   -.550E+02 0.271E+03 -.592E+03   0.576E+02 -.306E+03 0.611E+03   -.240E+01 0.352E+02 -.190E+02   0.172E-01 -.269E-01 0.590E-01
   -.550E+02 -.271E+03 -.592E+03   0.576E+02 0.306E+03 0.611E+03   -.240E+01 -.352E+02 -.190E+02   0.172E-01 0.269E-01 0.590E-01
   0.237E+03 0.191E+02 -.237E+03   -.275E+03 -.175E+02 0.221E+03   0.386E+02 -.144E+01 0.152E+02   -.367E-02 -.267E-01 0.569E-01
   0.237E+03 -.191E+02 -.237E+03   -.275E+03 0.175E+02 0.221E+03   0.386E+02 0.144E+01 0.152E+02   -.367E-02 0.267E-01 0.569E-01
   -.497E+02 -.172E+03 -.625E+03   0.591E+02 0.195E+03 0.645E+03   -.944E+01 -.227E+02 -.192E+02   0.116E-02 -.177E-01 0.435E-01
   -.497E+02 0.172E+03 -.625E+03   0.591E+02 -.195E+03 0.645E+03   -.944E+01 0.227E+02 -.192E+02   0.116E-02 0.177E-01 0.435E-01
   -.739E+02 0.204E+03 -.501E+03   0.879E+02 -.240E+03 0.504E+03   -.140E+02 0.360E+02 -.311E+01   -.590E-01 -.552E-01 0.134E+00
   -.739E+02 -.204E+03 -.501E+03   0.879E+02 0.240E+03 0.504E+03   -.140E+02 -.360E+02 -.311E+01   -.590E-01 0.552E-01 0.134E+00
   0.260E+03 0.126E+02 -.222E+03   -.301E+03 -.172E+02 0.200E+03   0.403E+02 0.474E+01 0.219E+02   0.619E-02 -.445E-01 0.972E-01
   0.260E+03 -.126E+02 -.222E+03   -.301E+03 0.172E+02 0.200E+03   0.403E+02 -.474E+01 0.219E+02   0.619E-02 0.445E-01 0.972E-01
   -.141E+03 -.248E+02 0.797E+02   0.167E+03 0.302E+02 -.127E+03   -.264E+02 -.530E+01 0.468E+02   0.566E-02 -.862E-02 0.714E-01
   -.141E+03 0.248E+02 0.797E+02   0.167E+03 -.302E+02 -.127E+03   -.264E+02 0.530E+01 0.468E+02   0.566E-02 0.862E-02 0.714E-01
   -.164E+03 -.681E+02 -.151E+02   0.193E+03 0.816E+02 -.238E+02   -.286E+02 -.134E+02 0.387E+02   -.141E-01 -.251E-01 0.889E-01
   -.164E+03 0.681E+02 -.151E+02   0.193E+03 -.816E+02 -.238E+02   -.286E+02 0.134E+02 0.387E+02   -.141E-01 0.251E-01 0.889E-01
   0.103E+03 0.269E-12 -.533E+03   -.780E+02 0.930E-14 0.548E+03   -.245E+02 0.000E+00 -.155E+02   0.751E-01 0.593E-12 0.210E+00
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 -----------------------------------------------------------------------------------------------
   0.610E+02 0.429E-10 -.241E+03   -.213E-12 -.385E-12 -.590E-11   -.609E+02 0.000E+00 0.236E+03   -.929E-01 0.277E-11 0.542E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.15008      8.02780      1.20856         0.062972      0.000000      0.058354
      4.84104      8.02780      5.52284        -0.083282      0.000000      0.038273
      5.40817     13.01827      4.13059        -0.061713      0.021466     -0.035861
      5.40817      3.03733      4.13059        -0.061713     -0.021466     -0.035861
      0.69864      0.00000      5.10030         0.199491      0.000000      0.046550
      2.79900      0.00000      0.34408         0.023602      0.000000      0.000538
      2.72063      5.44758      1.41504         0.059585      0.024486     -0.064791
      2.72063     10.60802      1.41504         0.059585     -0.024486     -0.064791
      9.32394     11.89252      3.00157         0.059269      0.034710     -0.145319
      9.32394      4.16308      3.00157         0.059269     -0.034710     -0.145319
      1.12144     11.85353      8.61387         0.024543     -0.077253      0.054438
      1.12144      4.20207      8.61387         0.024543      0.077253      0.054438
      7.91254      0.00000      9.00666        -0.047654      0.000000      0.054056
      3.23202      8.02780      9.24294        -0.119849      0.000000      0.024699
      5.62300     12.33700      8.21860         0.090061      0.029204      0.138924
      5.62300      3.71860      8.21860         0.090061     -0.029204      0.138924
      8.39554     13.29845      7.26207        -0.237059     -0.038206     -0.119326
      8.39554      2.75715      7.26207        -0.237059      0.038206     -0.119326
      3.58932     10.80775      7.69068        -0.206042     -0.363373      0.099825
      3.58932      5.24785      7.69068        -0.206042      0.363373      0.099825
      9.15598      5.40216      0.59012        -0.006138     -0.500291     -0.064495
      9.15598     10.65344      0.59012        -0.006138      0.500291     -0.064495
      4.76906      2.87222      0.79889        -0.422060      0.136903      0.147458
      4.76906     13.18338      0.79889        -0.422060     -0.136903      0.147458
      1.64386      8.02780      5.31615        -0.095879      0.000000     -0.016026
      8.13101      8.02780      9.65748        -0.001209      0.000000      0.075545
      3.09172     14.14877      6.46361         0.074574      0.026100      0.129070
      3.09172      1.90683      6.46361         0.074574     -0.026100      0.129070
      6.71072      0.00000      4.73446         0.046009      0.000000      0.246516
      0.13792      0.00000      2.11937        -0.101444      0.000000      0.123324
      5.53882      6.10150      3.39676         0.005612     -0.028356      0.080401
      5.53882      9.95410      3.39676         0.005612      0.028356      0.080401
      3.70912     11.66145      8.93348         0.004612     -0.007538     -0.041288
      3.70912      4.39415      8.93348         0.004612      0.007538     -0.041288
      8.84561     12.08927      8.04055         0.195349     -0.057399      0.120570
      8.84561      3.96633      8.04055         0.195349      0.057399      0.120570
      6.92184     13.18847      7.06265         0.139280      0.137379      0.043660
      6.92184      2.86713      7.06265         0.139280     -0.137379      0.043660
      8.64565     14.49291      8.19701        -0.064836     -0.001154     -0.001477
      8.64565      1.56269      8.19701        -0.064836      0.001154     -0.001477
      3.98544      9.39588      8.04126        -0.060642      0.265683     -0.069401
      3.98544      6.65972      8.04126        -0.060642     -0.265683     -0.069401
      2.17795     10.83954      7.24278        -0.110890      0.089527      0.006789
      2.17795      5.21606      7.24278        -0.110890     -0.089527      0.006789
      9.12269     13.48177      6.03897         0.184500      0.133580     -0.097759
      9.12269      2.57383      6.03897         0.184500     -0.133580     -0.097759
      4.56538     11.30775      6.71804         0.206323      0.061290     -0.244519
      4.56538      4.74785      6.71804         0.206323     -0.061290     -0.244519
      1.40838      8.02780      8.30877         0.557170      0.000000     -0.158825
      8.13332     10.93055      4.51417        -0.132272     -0.001870      0.023846
      8.13332      5.12505      4.51417        -0.132272      0.001870      0.023846
      1.60169     13.78145      8.90268         0.027940     -0.045618      0.098902
      1.60169      2.27415      8.90268         0.027940      0.045618      0.098902
      6.36465     10.57263      8.97426        -0.125203      0.012985      0.042932
      6.36465      5.48297      8.97426        -0.125203     -0.012985      0.042932
      1.31617     10.95408      4.21460         0.027542      0.041580      0.073354
      1.31617      5.10152      4.21460         0.027542     -0.041580      0.073354
      3.14259      8.02780      2.29303         0.170207      0.000000      0.005464
      4.74275      4.27279      0.31936         0.029699     -0.190275      0.057138
      4.74275     11.78281      0.31936         0.029699      0.190275      0.057138
      9.23891      3.91055      0.91649         0.100848      0.304648     -0.017194
      9.23891     12.14505      0.91649         0.100848     -0.304648     -0.017194
      0.68715      5.80258     -0.25630        -0.049137     -0.004815      0.079806
      0.68715     10.25302     -0.25630        -0.049137      0.004815      0.079806
      7.86313      5.77675      0.00946         0.131452     -0.052741      0.059930
      7.86313     10.27885      0.00946         0.131452      0.052741      0.059930
      4.35587      1.94850     -0.27652         0.043406      0.071125      0.140525
      4.35587     14.10710     -0.27652         0.043406     -0.071125      0.140525
      6.12891      2.51921      1.28793        -0.028544     -0.095191      0.160597
      6.12891     13.53639      1.28793        -0.028544      0.095191      0.160597
      9.29884      6.00573      2.00364         0.078997      0.195980      0.188569
      9.29884     10.04987      2.00364         0.078997     -0.195980      0.188569
      3.79469      2.72681      1.99041         0.075617      0.079322     -0.129897
      3.79469     13.32879      1.99041         0.075617     -0.079322     -0.129897
      5.03903      8.02780     10.43800         0.039298      0.000000     -0.016088
      6.30697      0.00000     10.07100         0.174321      0.000000     -0.059538
     -0.36236      0.00000     10.65357         0.349161      0.000000      0.351895
      1.25548      2.61214      3.30812        -0.074983      0.122735     -0.412053
      1.25548     13.44346      3.30812        -0.074983     -0.122735     -0.412053
      6.04883     13.37973      9.92807        -0.071136      0.194798     -0.111551
      6.04883      2.67587      9.92807        -0.071136     -0.194798     -0.111551
      0.88871     10.59260     10.21177        -0.330483      0.092957     -0.023974
      0.88871      5.46300     10.21177        -0.330483     -0.092957     -0.023974
      7.96265      2.59919      3.05686        -0.087605      0.218498      0.068122
      7.96265     13.45641      3.05686        -0.087605     -0.218498      0.068122
      5.39855      0.00000      7.36033        -0.049549      0.000000     -0.223966
      1.45796      8.02780      7.28947        -0.124257      0.000000      0.143699
      0.47374      8.02780      8.59096        -0.323582      0.000000      0.130793
      7.30642     10.50681      4.10942         0.061627      0.099581      0.009976
      7.30642      5.54879      4.10942         0.061627     -0.099581      0.009976
      8.69334     10.18255      4.78594        -0.011701     -0.029173     -0.067191
      8.69334      5.87305      4.78594        -0.011701      0.029173     -0.067191
      2.22877     13.99586      8.09327        -0.023795      0.037478     -0.004735
      2.22877      2.05974      8.09327        -0.023795     -0.037478     -0.004735
      0.76585     14.26608      8.69423        -0.081498      0.016590     -0.033190
      0.76585      1.78952      8.69423        -0.081498     -0.016590     -0.033190
      7.19367     10.05101      8.97339         0.163852      0.088854     -0.040905
      7.19367      6.00459      8.97339         0.163852     -0.088854     -0.040905
      5.65238      9.89974      8.89559         0.002914     -0.011024      0.034072
      5.65238      6.15586      8.89559         0.002914      0.011024      0.034072
      1.34656      9.99034      4.43366         0.045544      0.009308      0.001243
      1.34656      6.06526      4.43366         0.045544     -0.009308      0.001243
      1.54228     11.41553      5.04541         0.075567      0.005223     -0.165221
      1.54228      4.64007      5.04541         0.075567     -0.005223     -0.165221
      2.63544      8.02780      3.12617        -0.134593      0.000000      0.093760
      4.08263      8.02780      2.58499        -0.176068      0.000000     -0.048632
      4.96745      8.02780     11.41039        -0.103612      0.000000     -0.011735
      6.02437      8.02780     10.24038        -0.080988      0.000000     -0.068821
      5.22750      0.00000      8.31000         0.076791      0.000000      0.178572
     -0.56089      0.00000     11.61242        -0.135428      0.000000     -0.397070
      5.34268      0.00000     10.11208        -0.119322      0.000000      0.211743
      0.61710      0.00000     10.59327        -0.341716      0.000000     -0.160049
      2.15501      2.84690      2.95468        -0.043953     -0.229774     -0.116908
      2.15501     13.20870      2.95468        -0.043953      0.229774     -0.116908
      0.96845      1.85423      2.72372         0.077754      0.066584      0.150964
      0.96845     14.20137      2.72372         0.077754     -0.066584      0.150964
      5.67438     13.17319     10.79798        -0.075380     -0.266123      0.006626
      5.67438      2.88241     10.79798        -0.075380      0.266123      0.006626
      6.21766     14.36971      9.95121         0.017735      0.035687      0.053728
      6.21766      1.68589      9.95121         0.017735     -0.035687      0.053728
      0.01823     10.17095     10.40136         0.094359      0.049976     -0.168624
      0.01823      5.88465     10.40136         0.094359     -0.049976     -0.168624
      1.53530      9.85789     10.37129         0.168758     -0.037960      0.048221
      1.53530      6.19771     10.37129         0.168758      0.037960      0.048221
      8.38220      1.72136      2.98084         0.130914     -0.221522     -0.128489
      8.38220     14.33424      2.98084         0.130914      0.221522     -0.128489
      7.34622      2.62862      2.24408        -0.045021      0.058149     -0.014701
      7.34622     13.42698      2.24408        -0.045021     -0.058149     -0.014701
      6.31884      0.00000      6.00823         0.083168      0.000000     -0.306216
      4.50029      0.00000      6.93103         0.159959      0.000000      0.081554
 -----------------------------------------------------------------------------------
    total drift:                               -0.002328      0.000000      0.005126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.2674840812 eV

  energy  without entropy=     -667.2150852072  energy(sigma->0) =     -667.24128464
 
 d Force = 0.2749948E-01[ 0.437E-03, 0.546E-01]  d Energy = 0.2785980E-01-0.360E-03
 d Force = 0.3906328E+02[ 0.393E+02, 0.388E+02]  d Ewald  = 0.3906373E+02-0.445E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2455788E-01  (-0.2297396E+01)
 number of electron     559.9999912 magnetization 
 augmentation part       34.5943823 magnetization 

  free energy =  -0.659055691194E+03  energy without entropy=  -0.659003962473E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5616356E-01  (-0.6029390E-01)
 number of electron     559.9999912 magnetization 
 augmentation part       34.5538058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  0.7839

  free energy =  -0.659111854750E+03  energy without entropy=  -0.659052281824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4867233E-01  (-0.5982950E-01)
 number of electron     559.9999912 magnetization 
 augmentation part       34.7385907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5292
  0.8828  0.1757

  free energy =  -0.659160527084E+03  energy without entropy=  -0.659129459380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.3331021E-01  (-0.5938239E-01)
 number of electron     559.9999912 magnetization 
 augmentation part       34.5400500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3953
  0.9048  0.1901  0.0910

  free energy =  -0.659127216873E+03  energy without entropy=  -0.659068983801E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2223025E-01  (-0.1116338E-01)
 number of electron     559.9999912 magnetization 
 augmentation part       34.5837852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6966
  1.3424  1.1666  0.1825  0.0951

  free energy =  -0.659104986623E+03  energy without entropy=  -0.659053020234E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1562121E-02  (-0.2194180E-02)
 number of electron     559.9999912 magnetization 
 augmentation part       34.5794035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  1.8598  1.1123  0.6231  0.1916  0.0951

  free energy =  -0.659106548745E+03  energy without entropy=  -0.659053039099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1110725E-02  (-0.2694799E-02)
 number of electron     559.9999912 magnetization 
 augmentation part       34.5901139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8363
  2.2825  1.0042  1.0042  0.4388  0.1933  0.0951

  free energy =  -0.659105438020E+03  energy without entropy=  -0.659054181763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1743016E-03  (-0.2156252E-03)
 number of electron     559.9999912 magnetization 
 augmentation part       34.5901139 magnetization 

  free energy =  -0.659105263718E+03  energy without entropy=  -0.659053438380E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4337       2 -39.3486       3 -38.5116       4 -38.5116       5 -39.2621
       6 -37.6958       7 -37.4139       8 -37.4139       9 -42.1000      10 -42.1000
      11 -44.8360      12 -44.8360      13 -45.0242      14 -44.7057      15 -44.7353
      16 -44.7353      17 -99.7866      18 -99.7866      19-100.2744      20-100.2744
      21 -96.1808      22 -96.1808      23 -96.2174      24 -96.2174      25 -97.4277
      26 -98.5044      27 -97.0724      28 -97.0724      29 -98.6186      30 -96.4563
      31 -96.1539      32 -96.1539      33 -79.8084      34 -79.8084      35 -79.5091
      36 -79.5091      37 -79.5442      38 -79.5442      39 -79.7670      40 -79.7670
      41 -80.0565      42 -80.0565      43 -80.0130      44 -80.0130      45 -78.8551
      46 -78.8551      47 -79.6541      48 -79.6541      49 -79.8656      50 -78.3994
      51 -78.3994      52 -79.8743      53 -79.8743      54 -80.4179      55 -80.4179
      56 -78.8470      57 -78.8470      58 -77.8066      59 -75.8316      60 -75.8316
      61 -75.9864      62 -75.9864      63 -75.8173      64 -75.8173      65 -75.8390
      66 -75.8390      67 -75.8459      68 -75.8459      69 -76.0938      70 -76.0938
      71 -75.9963      72 -75.9963      73 -75.9728      74 -75.9728      75 -80.8501
      76 -79.7458      77 -81.8375      78 -78.1410      79 -78.1410      80 -80.9956
      81 -80.9956      82 -81.1430      83 -81.1430      84 -77.8108      85 -77.8108
      86 -79.5474      87 -42.5417      88 -43.4952      89 -41.2723      90 -41.2723
      91 -42.5205      92 -42.5205      93 -42.1980      94 -42.1980      95 -43.5732
      96 -43.5732      97 -43.9415      98 -43.9415      99 -44.0339     100 -44.0339
     101 -42.2331     102 -42.2331     103 -42.6827     104 -42.6827     105 -41.8329
     106 -41.5505     107 -44.6284     108 -43.8730     109 -43.9210     110 -45.5522
     111 -44.6856     112 -45.4891     113 -41.4640     114 -41.4640     115 -41.4476
     116 -41.4476     117 -45.0097     118 -45.0097     119 -44.0311     120 -44.0311
     121 -44.6197     122 -44.6197     123 -44.3588     124 -44.3588     125 -41.7171
     126 -41.7171     127 -40.5067     128 -40.5067     129 -41.8391     130 -42.6627
 
 
 
 E-fermi :  -2.0863     XC(G=0):  -4.2096     alpha+bet : -3.1975

 Fermi energy:        -2.0862933887

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0744      2.00000
      2     -31.9645      2.00000
      3     -31.2273      2.00000
      4     -31.2272      2.00000
      5     -30.4149      2.00000
      6     -30.1513      2.00000
      7     -30.1501      2.00000
      8     -30.1499      2.00000
      9     -28.8145      2.00000
     10     -28.8062      2.00000
     11     -28.1759      2.00000
     12     -28.1712      2.00000
     13     -26.4206      2.00000
     14     -25.7001      2.00000
     15     -25.6781      2.00000
     16     -25.6744      2.00000
     17     -25.6366      2.00000
     18     -25.3843      2.00000
     19     -25.1233      2.00000
     20     -25.1045      2.00000
     21     -24.7894      2.00000
     22     -24.7856      2.00000
     23     -24.6129      2.00000
     24     -24.5549      2.00000
     25     -24.5534      2.00000
     26     -24.5230      2.00000
     27     -24.5181      2.00000
     28     -24.5168      2.00000
     29     -24.4906      2.00000
     30     -24.4782      2.00000
     31     -24.3134      2.00000
     32     -24.3016      2.00000
     33     -24.2771      2.00000
     34     -24.2763      2.00000
     35     -24.1000      2.00000
     36     -24.0984      2.00000
     37     -23.9703      2.00000
     38     -23.9664      2.00000
     39     -23.9243      2.00000
     40     -23.8863      2.00000
     41     -23.7531      2.00000
     42     -23.5258      2.00000
     43     -23.5231      2.00000
     44     -23.0099      2.00000
     45     -23.0095      2.00000
     46     -22.7311      2.00000
     47     -22.7259      2.00000
     48     -22.5497      2.00000
     49     -22.4766      2.00000
     50     -22.4742      2.00000
     51     -20.6070      2.00000
     52     -20.6053      2.00000
     53     -20.4800      2.00000
     54     -20.4767      2.00000
     55     -20.4664      2.00000
     56     -20.4647      2.00000
     57     -20.3717      2.00000
     58     -20.3692      2.00000
     59     -20.1760      2.00000
     60     -20.1753      2.00000
     61     -20.0346      2.00000
     62     -20.0315      2.00000
     63     -18.6910      2.00000
     64     -17.9859      2.00000
     65     -17.0230      2.00000
     66     -16.7248      2.00000
     67     -16.6433      2.00000
     68     -16.1327      2.00000
     69     -16.0122      2.00000
     70     -15.9296      2.00000
     71     -15.6238      2.00000
     72     -15.4781      2.00000
     73     -15.4172      2.00000
     74     -15.3669      2.00000
     75     -15.3551      2.00000
     76     -15.3539      2.00000
     77     -14.7521      2.00000
     78     -14.7478      2.00000
     79     -14.7131      2.00000
     80     -14.7128      2.00000
     81     -14.6983      2.00000
     82     -14.6930      2.00000
     83     -14.4684      2.00000
     84     -14.3085      2.00000
     85     -14.2133      2.00000
     86     -14.1292      2.00000
     87     -14.0601      2.00000
     88     -13.9943      2.00000
     89     -13.8811      2.00000
     90     -13.8808      2.00000
     91     -13.7479      2.00000
     92     -13.7467      2.00000
     93     -13.7065      2.00000
     94     -13.6791      2.00000
     95     -13.6584      2.00000
     96     -13.6516      2.00000
     97     -13.6116      2.00000
     98     -13.6079      2.00000
     99     -13.5768      2.00000
    100     -13.5742      2.00000
    101     -13.3402      2.00000
    102     -13.3308      2.00000
    103     -13.3148      2.00000
    104     -13.2388      2.00000
    105     -13.0020      2.00000
    106     -12.9656      2.00000
    107     -12.3797      2.00000
    108     -12.3368      2.00000
    109     -12.2593      2.00000
    110     -12.2068      2.00000
    111     -12.1781      2.00000
    112     -12.1611      2.00000
    113     -11.9169      2.00000
    114     -11.7894      2.00000
    115     -11.7747      2.00000
    116     -11.7500      2.00000
    117     -11.6291      2.00000
    118     -11.5859      2.00000
    119     -11.5571      2.00000
    120     -11.4524      2.00000
    121     -11.4447      2.00000
    122     -11.3217      2.00000
    123     -11.2523      2.00000
    124     -11.0996      2.00000
    125     -11.0471      2.00000
    126     -11.0347      2.00000
    127     -10.9853      2.00000
    128     -10.9056      2.00000
    129     -10.8250      2.00000
    130     -10.8167      2.00000
    131     -10.8118      2.00000
    132     -10.8016      2.00000
    133     -10.5377      2.00000
    134     -10.5160      2.00000
    135     -10.4459      2.00000
    136     -10.3158      2.00000
    137     -10.3052      2.00000
    138     -10.2799      2.00000
    139     -10.1404      2.00000
    140     -10.1084      2.00000
    141     -10.0841      2.00000
    142     -10.0682      2.00000
    143     -10.0181      2.00000
    144      -9.7459      2.00000
    145      -9.7213      2.00000
    146      -9.6778      2.00000
    147      -9.5363      2.00000
    148      -9.5043      2.00000
    149      -9.2216      2.00000
    150      -9.2187      2.00000
    151      -8.8200      2.00000
    152      -8.7732      2.00000
    153      -8.7134      2.00000
    154      -8.6651      2.00000
    155      -8.5850      2.00000
    156      -8.5535      2.00000
    157      -8.5403      2.00000
    158      -8.4897      2.00000
    159      -8.4565      2.00000
    160      -8.3596      2.00000
    161      -8.3019      2.00000
    162      -8.2880      2.00000
    163      -8.2758      2.00000
    164      -8.2519      2.00000
    165      -8.1556      2.00000
    166      -8.1439      2.00000
    167      -8.1355      2.00000
    168      -8.0334      2.00000
    169      -7.9718      2.00000
    170      -7.9438      2.00000
    171      -7.9395      2.00000
    172      -7.9106      2.00000
    173      -7.8863      2.00000
    174      -7.8531      2.00000
    175      -7.8180      2.00000
    176      -7.7953      2.00000
    177      -7.7449      2.00000
    178      -7.7387      2.00000
    179      -7.7103      2.00000
    180      -7.7085      2.00000
    181      -7.6726      2.00000
    182      -7.6498      2.00000
    183      -7.6368      2.00000
    184      -7.5269      2.00000
    185      -7.4690      2.00000
    186      -7.4231      2.00000
    187      -7.4095      2.00000
    188      -7.3065      2.00000
    189      -7.2916      2.00000
    190      -7.2898      2.00000
    191      -7.2613      2.00000
    192      -7.2407      2.00000
    193      -7.2354      2.00000
    194      -7.1962      2.00000
    195      -7.1918      2.00000
    196      -7.1555      2.00000
    197      -7.1245      2.00000
    198      -7.1055      2.00000
    199      -7.0761      2.00000
    200      -6.8674      2.00000
    201      -6.7214      2.00000
    202      -6.7099      2.00000
    203      -6.6704      2.00000
    204      -6.5729      2.00000
    205      -6.5535      2.00000
    206      -6.5097      2.00000
    207      -6.4600      2.00000
    208      -6.3569      2.00000
    209      -6.3491      2.00000
    210      -6.2856      2.00000
    211      -6.2464      2.00000
    212      -6.2350      2.00000
    213      -6.1855      2.00000
    214      -6.1011      2.00000
    215      -6.0281      2.00000
    216      -6.0267      2.00000
    217      -6.0204      2.00000
    218      -5.8867      2.00000
    219      -5.8845      2.00000
    220      -5.7922      2.00000
    221      -5.7624      2.00000
    222      -5.6795      2.00000
    223      -5.6564      2.00000
    224      -5.6476      2.00000
    225      -5.5544      2.00000
    226      -5.4214      2.00000
    227      -5.3924      2.00000
    228      -5.2805      2.00000
    229      -5.1665      2.00000
    230      -5.1202      2.00000
    231      -5.0862      2.00000
    232      -5.0653      2.00000
    233      -5.0366      2.00000
    234      -4.9855      2.00000
    235      -4.9412      2.00000
    236      -4.9404      2.00000
    237      -4.8909      2.00000
    238      -4.8665      2.00000
    239      -4.7169      2.00000
    240      -4.5940      2.00000
    241      -4.5289      2.00000
    242      -4.5123      2.00000
    243      -4.5007      2.00000
    244      -4.4499      2.00000
    245      -4.3938      2.00000
    246      -4.3903      2.00000
    247      -4.3563      2.00000
    248      -4.3195      2.00000
    249      -4.2851      2.00000
    250      -4.2691      2.00000
    251      -4.2592      2.00000
    252      -4.2452      2.00000
    253      -4.1926      2.00000
    254      -4.1622      2.00000
    255      -4.1342      2.00000
    256      -4.0995      2.00000
    257      -4.0676      2.00000
    258      -4.0341      2.00000
    259      -4.0241      2.00000
    260      -3.9905      2.00000
    261      -3.9731      2.00000
    262      -3.9660      2.00000
    263      -3.8707      2.00000
    264      -3.8566      2.00000
    265      -3.8256      2.00000
    266      -3.8136      2.00000
    267      -3.7855      2.00000
    268      -3.6763      2.00000
    269      -2.5404      2.00000
    270      -2.4892      2.00000
    271      -2.3389      2.00000
    272      -2.3299      2.00000
    273      -2.2786      2.00000
    274      -2.2664      2.00000
    275      -2.2392      1.99998
    276      -2.2286      1.99994
    277      -2.1770      1.98970
    278      -2.1603      1.96378
    279      -2.1414      1.88101
    280      -2.1211      1.67575
    281      -2.1011      1.32449
    282      -1.2392      0.00000
    283      -0.4015      0.00000
    284      -0.1530      0.00000
    285       0.1278      0.00000
    286       0.3623      0.00000
    287       0.3641      0.00000
    288       0.5953      0.00000
    289       0.8624      0.00000
    290       1.0973      0.00000
    291       1.1806      0.00000
    292       1.2155      0.00000
    293       1.3765      0.00000
    294       1.5185      0.00000
    295       1.7096      0.00000
    296       1.8448      0.00000
    297       1.9938      0.00000
    298       2.0288      0.00000
    299       2.0881      0.00000
    300       2.1226      0.00000
    301       2.2260      0.00000
    302       2.2634      0.00000
    303       2.2797      0.00000
    304       2.3541      0.00000
    305       2.3905      0.00000
    306       2.3982      0.00000
    307       2.4433      0.00000
    308       2.4895      0.00000
    309       2.5669      0.00000
    310       2.6086      0.00000
    311       2.6590      0.00000
    312       2.6962      0.00000
    313       2.7833      0.00000
    314       2.8275      0.00000
    315       2.8620      0.00000
    316       2.8805      0.00000
    317       2.9113      0.00000
    318       2.9991      0.00000
    319       3.0751      0.00000
    320       3.0774      0.00000
    321       3.1075      0.00000
    322       3.1729      0.00000
    323       3.2535      0.00000
    324       3.2815      0.00000
    325       3.3143      0.00000
    326       3.3543      0.00000
    327       3.3865      0.00000
    328       3.3971      0.00000
    329       3.4500      0.00000
    330       3.4797      0.00000
    331       3.4990      0.00000
    332       3.5916      0.00000
    333       3.5931      0.00000
    334       3.6633      0.00000
    335       3.6781      0.00000
    336       3.7154      0.00000
    337       3.7283      0.00000
    338       3.8015      0.00000
    339       3.8036      0.00000
    340       3.8115      0.00000
    341       3.8708      0.00000
    342       3.8915      0.00000
    343       3.8956      0.00000
    344       3.9319      0.00000
    345       3.9628      0.00000
    346       3.9737      0.00000
    347       4.0307      0.00000
    348       4.0849      0.00000
    349       4.1021      0.00000
    350       4.1452      0.00000
    351       4.1924      0.00000
    352       4.2149      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0744      2.00000
      2     -31.9645      2.00000
      3     -31.2273      2.00000
      4     -31.2272      2.00000
      5     -30.4149      2.00000
      6     -30.1511      2.00000
      7     -30.1501      2.00000
      8     -30.1501      2.00000
      9     -28.8145      2.00000
     10     -28.8062      2.00000
     11     -28.1760      2.00000
     12     -28.1713      2.00000
     13     -26.4206      2.00000
     14     -25.7001      2.00000
     15     -25.6782      2.00000
     16     -25.6744      2.00000
     17     -25.6366      2.00000
     18     -25.3843      2.00000
     19     -25.1232      2.00000
     20     -25.1044      2.00000
     21     -24.7884      2.00000
     22     -24.7846      2.00000
     23     -24.6154      2.00000
     24     -24.5554      2.00000
     25     -24.5540      2.00000
     26     -24.5295      2.00000
     27     -24.5174      2.00000
     28     -24.5161      2.00000
     29     -24.4877      2.00000
     30     -24.4707      2.00000
     31     -24.3133      2.00000
     32     -24.3017      2.00000
     33     -24.2796      2.00000
     34     -24.2783      2.00000
     35     -24.0995      2.00000
     36     -24.0977      2.00000
     37     -23.9706      2.00000
     38     -23.9667      2.00000
     39     -23.9239      2.00000
     40     -23.8863      2.00000
     41     -23.7533      2.00000
     42     -23.5258      2.00000
     43     -23.5231      2.00000
     44     -23.0098      2.00000
     45     -23.0095      2.00000
     46     -22.7357      2.00000
     47     -22.7305      2.00000
     48     -22.5497      2.00000
     49     -22.4714      2.00000
     50     -22.4691      2.00000
     51     -20.6070      2.00000
     52     -20.6053      2.00000
     53     -20.4798      2.00000
     54     -20.4765      2.00000
     55     -20.4663      2.00000
     56     -20.4646      2.00000
     57     -20.3722      2.00000
     58     -20.3697      2.00000
     59     -20.1769      2.00000
     60     -20.1762      2.00000
     61     -20.0346      2.00000
     62     -20.0315      2.00000
     63     -18.6910      2.00000
     64     -17.9858      2.00000
     65     -17.0230      2.00000
     66     -16.7250      2.00000
     67     -16.6434      2.00000
     68     -16.1323      2.00000
     69     -16.0122      2.00000
     70     -15.9295      2.00000
     71     -15.6238      2.00000
     72     -15.4779      2.00000
     73     -15.4177      2.00000
     74     -15.3669      2.00000
     75     -15.3549      2.00000
     76     -15.3543      2.00000
     77     -14.7510      2.00000
     78     -14.7474      2.00000
     79     -14.7127      2.00000
     80     -14.7125      2.00000
     81     -14.6978      2.00000
     82     -14.6924      2.00000
     83     -14.4564      2.00000
     84     -14.3187      2.00000
     85     -14.1748      2.00000
     86     -14.1335      2.00000
     87     -14.0992      2.00000
     88     -13.9944      2.00000
     89     -13.8814      2.00000
     90     -13.8812      2.00000
     91     -13.7479      2.00000
     92     -13.7479      2.00000
     93     -13.7055      2.00000
     94     -13.6778      2.00000
     95     -13.6674      2.00000
     96     -13.6442      2.00000
     97     -13.6094      2.00000
     98     -13.6062      2.00000
     99     -13.5782      2.00000
    100     -13.5778      2.00000
    101     -13.3562      2.00000
    102     -13.3414      2.00000
    103     -13.3177      2.00000
    104     -13.2279      2.00000
    105     -12.9869      2.00000
    106     -12.9430      2.00000
    107     -12.3998      2.00000
    108     -12.3152      2.00000
    109     -12.2686      2.00000
    110     -12.2135      2.00000
    111     -12.1927      2.00000
    112     -12.1659      2.00000
    113     -11.9072      2.00000
    114     -11.7944      2.00000
    115     -11.7903      2.00000
    116     -11.7855      2.00000
    117     -11.6142      2.00000
    118     -11.5895      2.00000
    119     -11.5635      2.00000
    120     -11.4221      2.00000
    121     -11.4040      2.00000
    122     -11.3196      2.00000
    123     -11.2557      2.00000
    124     -11.1011      2.00000
    125     -11.0401      2.00000
    126     -10.9068      2.00000
    127     -10.8574      2.00000
    128     -10.8546      2.00000
    129     -10.8245      2.00000
    130     -10.8139      2.00000
    131     -10.7933      2.00000
    132     -10.7883      2.00000
    133     -10.6758      2.00000
    134     -10.5967      2.00000
    135     -10.5098      2.00000
    136     -10.4889      2.00000
    137     -10.4564      2.00000
    138     -10.3048      2.00000
    139     -10.1322      2.00000
    140     -10.1201      2.00000
    141     -10.0862      2.00000
    142     -10.0703      2.00000
    143     -10.0218      2.00000
    144      -9.7211      2.00000
    145      -9.5673      2.00000
    146      -9.5453      2.00000
    147      -9.5376      2.00000
    148      -9.5221      2.00000
    149      -9.1575      2.00000
    150      -9.1465      2.00000
    151      -8.8644      2.00000
    152      -8.8360      2.00000
    153      -8.6961      2.00000
    154      -8.6368      2.00000
    155      -8.6360      2.00000
    156      -8.5761      2.00000
    157      -8.5585      2.00000
    158      -8.5453      2.00000
    159      -8.4781      2.00000
    160      -8.3799      2.00000
    161      -8.3016      2.00000
    162      -8.2702      2.00000
    163      -8.2694      2.00000
    164      -8.2479      2.00000
    165      -8.1561      2.00000
    166      -8.0908      2.00000
    167      -8.0840      2.00000
    168      -8.0180      2.00000
    169      -7.9658      2.00000
    170      -7.9469      2.00000
    171      -7.9277      2.00000
    172      -7.8702      2.00000
    173      -7.8659      2.00000
    174      -7.8547      2.00000
    175      -7.8474      2.00000
    176      -7.8294      2.00000
    177      -7.7607      2.00000
    178      -7.7475      2.00000
    179      -7.7243      2.00000
    180      -7.7104      2.00000
    181      -7.6847      2.00000
    182      -7.6458      2.00000
    183      -7.6063      2.00000
    184      -7.5000      2.00000
    185      -7.4631      2.00000
    186      -7.4250      2.00000
    187      -7.4105      2.00000
    188      -7.3103      2.00000
    189      -7.2810      2.00000
    190      -7.2785      2.00000
    191      -7.2575      2.00000
    192      -7.2464      2.00000
    193      -7.2409      2.00000
    194      -7.1947      2.00000
    195      -7.1844      2.00000
    196      -7.1775      2.00000
    197      -7.1314      2.00000
    198      -7.1044      2.00000
    199      -7.0861      2.00000
    200      -6.8568      2.00000
    201      -6.7317      2.00000
    202      -6.7150      2.00000
    203      -6.6603      2.00000
    204      -6.5794      2.00000
    205      -6.5652      2.00000
    206      -6.4992      2.00000
    207      -6.4857      2.00000
    208      -6.3629      2.00000
    209      -6.3379      2.00000
    210      -6.2915      2.00000
    211      -6.2529      2.00000
    212      -6.2216      2.00000
    213      -6.1989      2.00000
    214      -6.0923      2.00000
    215      -6.0232      2.00000
    216      -6.0148      2.00000
    217      -6.0128      2.00000
    218      -5.8924      2.00000
    219      -5.8862      2.00000
    220      -5.7836      2.00000
    221      -5.7573      2.00000
    222      -5.6870      2.00000
    223      -5.6530      2.00000
    224      -5.6398      2.00000
    225      -5.5691      2.00000
    226      -5.4280      2.00000
    227      -5.3975      2.00000
    228      -5.2777      2.00000
    229      -5.1991      2.00000
    230      -5.1277      2.00000
    231      -5.0940      2.00000
    232      -5.0601      2.00000
    233      -5.0286      2.00000
    234      -4.9849      2.00000
    235      -4.9481      2.00000
    236      -4.9406      2.00000
    237      -4.9003      2.00000
    238      -4.8686      2.00000
    239      -4.7338      2.00000
    240      -4.6057      2.00000
    241      -4.5234      2.00000
    242      -4.5040      2.00000
    243      -4.4985      2.00000
    244      -4.4369      2.00000
    245      -4.4185      2.00000
    246      -4.3769      2.00000
    247      -4.3640      2.00000
    248      -4.3441      2.00000
    249      -4.2784      2.00000
    250      -4.2769      2.00000
    251      -4.2420      2.00000
    252      -4.2361      2.00000
    253      -4.1667      2.00000
    254      -4.1550      2.00000
    255      -4.1516      2.00000
    256      -4.1021      2.00000
    257      -4.0790      2.00000
    258      -4.0421      2.00000
    259      -4.0314      2.00000
    260      -3.9875      2.00000
    261      -3.9816      2.00000
    262      -3.9774      2.00000
    263      -3.8775      2.00000
    264      -3.8589      2.00000
    265      -3.8160      2.00000
    266      -3.8088      2.00000
    267      -3.7906      2.00000
    268      -3.6757      2.00000
    269      -2.5397      2.00000
    270      -2.4878      2.00000
    271      -2.3260      2.00000
    272      -2.3195      2.00000
    273      -2.2677      2.00000
    274      -2.2531      2.00000
    275      -2.2515      2.00000
    276      -2.2454      1.99999
    277      -2.1775      1.99008
    278      -2.1614      1.96640
    279      -2.1262      1.74110
    280      -2.1054      1.41074
    281      -2.0190      0.05703
    282      -0.9379      0.00000
    283      -0.6987      0.00000
    284      -0.2237      0.00000
    285      -0.2128      0.00000
    286       0.1227      0.00000
    287       0.7226      0.00000
    288       0.8666      0.00000
    289       0.9537      0.00000
    290       1.0187      0.00000
    291       1.1788      0.00000
    292       1.1837      0.00000
    293       1.5929      0.00000
    294       1.6074      0.00000
    295       1.6897      0.00000
    296       1.7390      0.00000
    297       1.8308      0.00000
    298       1.8464      0.00000
    299       1.9734      0.00000
    300       2.0774      0.00000
    301       2.1847      0.00000
    302       2.2825      0.00000
    303       2.2827      0.00000
    304       2.4038      0.00000
    305       2.4138      0.00000
    306       2.5059      0.00000
    307       2.5677      0.00000
    308       2.5833      0.00000
    309       2.6429      0.00000
    310       2.6956      0.00000
    311       2.7828      0.00000
    312       2.8010      0.00000
    313       2.8474      0.00000
    314       2.8823      0.00000
    315       2.8860      0.00000
    316       2.9321      0.00000
    317       3.0183      0.00000
    318       3.0380      0.00000
    319       3.0708      0.00000
    320       3.1148      0.00000
    321       3.1359      0.00000
    322       3.1885      0.00000
    323       3.2112      0.00000
    324       3.2408      0.00000
    325       3.2924      0.00000
    326       3.3184      0.00000
    327       3.3209      0.00000
    328       3.4116      0.00000
    329       3.4226      0.00000
    330       3.4515      0.00000
    331       3.4840      0.00000
    332       3.4945      0.00000
    333       3.5370      0.00000
    334       3.5791      0.00000
    335       3.6230      0.00000
    336       3.6405      0.00000
    337       3.6733      0.00000
    338       3.7202      0.00000
    339       3.8079      0.00000
    340       3.8152      0.00000
    341       3.8283      0.00000
    342       3.9096      0.00000
    343       3.9357      0.00000
    344       3.9443      0.00000
    345       3.9825      0.00000
    346       3.9944      0.00000
    347       4.0166      0.00000
    348       4.0410      0.00000
    349       4.0998      0.00000
    350       4.1061      0.00000
    351       4.1330      0.00000
    352       4.2018      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.645  -0.314  -0.000  -0.002   0.003  -0.000  -0.002   0.003
 -0.314  -1.853  -0.000  -0.003   0.005  -0.000  -0.002   0.005
 -0.000  -0.000 -17.284  -0.000   0.000 -17.019  -0.000   0.000
 -0.002  -0.003  -0.000 -17.301  -0.004  -0.000 -17.036  -0.004
  0.003   0.005   0.000  -0.004 -17.306   0.000  -0.004 -17.040
 -0.000  -0.000 -17.019  -0.000   0.000 -16.751  -0.000   0.000
 -0.002  -0.002  -0.000 -17.036  -0.004  -0.000 -16.767  -0.004
  0.003   0.005   0.000  -0.004 -17.040   0.000  -0.004 -16.771
  0.000   0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.000
 -0.000  -0.000  -0.002  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.003  -0.001   0.000  -0.003  -0.002   0.000  -0.003  -0.002
 -0.003  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.002
 -0.009  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.041   0.069   0.000   0.042  -0.070   0.000   0.000   0.002   0.002   0.006
 -0.006   0.202   0.000   0.087  -0.175   0.000  -0.064   0.134   0.000   0.000  -0.009  -0.014  -0.020
  0.000   0.000   4.174   0.000   0.000  -2.030   0.000   0.000  -0.074   0.075   0.000   0.000   0.000
 -0.041   0.087   0.000   2.791  -0.482   0.000  -0.849   0.429   0.000   0.000  -0.009  -0.019  -0.045
  0.069  -0.175   0.000  -0.482   2.486   0.000   0.429  -0.597   0.000   0.000   0.027  -0.011   0.007
  0.000   0.000  -2.030   0.000   0.000   1.903   0.000   0.000   0.060  -0.063   0.000   0.000   0.000
  0.042  -0.064   0.000  -0.849   0.429   0.000   0.917  -0.379   0.000   0.000   0.013   0.011   0.039
 -0.070   0.134   0.000   0.429  -0.597   0.000  -0.379   0.715   0.000   0.000  -0.020   0.012  -0.013
  0.000   0.000  -0.074   0.000   0.000   0.060   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.075   0.000   0.000  -0.063   0.000   0.000  -0.004   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.009   0.027   0.000   0.013  -0.020   0.000   0.000   0.002  -0.000   0.002
  0.002  -0.014   0.000  -0.019  -0.011   0.000   0.011   0.012   0.000   0.000  -0.000   0.003   0.002
  0.006  -0.020   0.000  -0.045   0.007   0.000   0.039  -0.013   0.000   0.000   0.002   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196321
  Edisp (eV):   -8.23730

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89333.86067 87719.43622-99743.81342     0.00000    -0.00000    46.37732
  Hartree 98382.56547 97531.32009-86321.20004    -0.00000    -0.00000   110.52308
  E(xc)   -2500.19191 -2504.28433 -2504.30010     0.00000     0.00000     0.25981
  Local  ************************178336.93978    -0.00000     0.00000  -166.90695
  n-local  -661.04447  -677.64962  -678.28148    -0.00000     0.00000    -5.10284
  augment   148.56418   160.28561   162.01449    -0.00000    -0.00000    -0.57077
  Kinetic 10089.93286 10300.74405 10278.32298    -0.00000    -0.00000    12.09801
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.56489    -9.37429    -7.20456    -0.00000     0.00000     0.20723
  -------------------------------------------------------------------------------------
  Total      -3.33573     0.54212    -8.87443     0.00000     0.00000    -3.11510
  in kB      -1.45052     0.23574    -3.85898     0.00000     0.00000    -1.35458
  external pressure =       -1.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.150E+03 -.272E-11 0.853E+03   -.148E+03 -.342E-13 -.855E+03   -.174E+01 0.000E+00 0.997E+00   -.433E-01 0.121E-12 0.609E-01
   -.144E+03 0.906E-12 -.410E+02   0.144E+03 0.585E-14 0.374E+02   0.373E+00 0.000E+00 0.337E+01   -.245E-01 0.203E-12 0.102E+00
   0.673E+02 -.504E+02 0.155E+03   -.675E+02 0.502E+02 -.158E+03   0.956E-01 0.270E+00 0.293E+01   -.545E-02 0.103E-01 0.593E-01
   0.673E+02 0.504E+02 0.155E+03   -.675E+02 -.502E+02 -.158E+03   0.956E-01 -.270E+00 0.293E+01   -.545E-02 -.103E-01 0.593E-01
   -.105E+03 -.242E-11 0.328E+02   0.106E+03 0.182E-13 -.343E+02   -.621E+00 0.000E+00 0.152E+01   0.191E-01 0.488E-13 0.312E-01
   0.154E+03 0.355E-11 0.105E+04   -.151E+03 0.133E-14 -.106E+04   -.295E+01 0.000E+00 0.691E+00   -.404E-01 0.651E-12 0.389E-02
   -.663E+02 -.931E+02 0.868E+03   0.671E+02 0.933E+02 -.871E+03   -.765E+00 -.111E+00 0.208E+01   0.345E-01 -.156E-02 0.408E-01
   -.663E+02 0.931E+02 0.868E+03   0.671E+02 -.933E+02 -.871E+03   -.765E+00 0.111E+00 0.208E+01   0.345E-01 0.156E-02 0.408E-01
   -.251E+01 -.982E+01 0.890E+02   0.182E+01 0.945E+01 -.908E+02   0.728E+00 0.332E+00 0.149E+01   0.224E-02 0.499E-02 0.185E-01
   -.251E+01 0.982E+01 0.890E+02   0.182E+01 -.945E+01 -.908E+02   0.728E+00 -.332E+00 0.149E+01   0.224E-02 -.499E-02 0.185E-01
   0.858E+01 0.654E+01 -.209E+03   -.943E+01 -.574E+01 0.208E+03   0.954E+00 -.803E+00 0.794E+00   0.345E-02 -.148E-01 0.151E-01
   0.858E+01 -.654E+01 -.209E+03   -.943E+01 0.574E+01 0.208E+03   0.954E+00 0.803E+00 0.794E+00   0.345E-02 0.148E-01 0.151E-01
   0.422E+01 -.553E-13 -.212E+03   -.387E+01 -.129E-13 0.211E+03   -.310E+00 0.000E+00 0.480E+00   -.297E-02 -.244E-12 0.755E-02
   0.238E+02 -.602E-13 -.276E+03   -.238E+02 0.223E-14 0.273E+03   -.734E-01 0.000E+00 0.217E+01   -.111E-01 0.655E-14 0.250E-01
   0.332E+01 -.234E+02 -.172E+03   -.184E+01 0.226E+02 0.172E+03   -.144E+01 0.776E+00 0.283E+00   -.210E-02 -.673E-02 0.139E-01
   0.332E+01 0.234E+02 -.172E+03   -.184E+01 -.226E+02 0.172E+03   -.144E+01 -.776E+00 0.283E+00   -.210E-02 0.673E-02 0.139E-01
   0.364E+01 0.269E+02 -.334E+03   -.808E+00 -.278E+02 0.327E+03   -.291E+01 0.770E+00 0.733E+01   -.932E-03 -.901E-02 0.386E-01
   0.364E+01 -.269E+02 -.334E+03   -.808E+00 0.278E+02 0.327E+03   -.291E+01 -.770E+00 0.733E+01   -.932E-03 0.901E-02 0.386E-01
   0.260E+02 0.158E+00 -.383E+03   -.247E+02 0.241E+01 0.382E+03   -.123E+01 -.262E+01 0.102E+01   -.114E-01 -.412E-01 0.763E-01
   0.260E+02 -.158E+00 -.383E+03   -.247E+02 -.241E+01 0.382E+03   -.123E+01 0.262E+01 0.102E+01   -.114E-01 0.412E-01 0.763E-01
   0.139E+02 0.559E+01 0.722E+03   -.143E+02 -.440E+01 -.726E+03   0.395E+00 -.146E+01 0.385E+01   0.661E-02 -.202E-01 0.464E-01
   0.139E+02 -.559E+01 0.722E+03   -.143E+02 0.440E+01 -.726E+03   0.395E+00 0.146E+01 0.385E+01   0.661E-02 0.202E-01 0.464E-01
   -.133E+02 0.393E+02 0.672E+03   0.135E+02 -.381E+02 -.676E+03   -.238E+00 -.109E+01 0.338E+01   -.149E-01 -.114E-01 0.359E-01
   -.133E+02 -.393E+02 0.672E+03   0.135E+02 0.381E+02 -.676E+03   -.238E+00 0.109E+01 0.338E+01   -.149E-01 0.114E-01 0.359E-01
   0.110E+03 0.159E-11 -.250E+01   -.110E+03 0.240E-14 0.212E+01   -.616E-01 0.000E+00 0.250E+00   -.172E-02 0.404E-12 0.899E-01
   -.301E+02 -.538E-11 -.780E+03   0.303E+02 0.205E-13 0.781E+03   -.279E+00 0.000E+00 -.335E+00   0.270E-01 0.577E-13 0.521E-01
   -.218E+02 -.874E+02 -.190E+03   0.220E+02 0.873E+02 0.188E+03   -.146E+00 0.158E+00 0.150E+01   0.995E-02 -.533E-03 0.516E-01
   -.218E+02 0.874E+02 -.190E+03   0.220E+02 -.873E+02 0.188E+03   -.146E+00 -.158E+00 0.150E+01   0.995E-02 0.533E-03 0.516E-01
   0.507E+02 0.156E-11 0.187E+03   -.497E+02 -.231E-13 -.191E+03   -.103E+01 0.000E+00 0.437E+01   0.119E-01 -.116E-12 0.513E-01
   0.323E+02 0.876E-12 0.679E+03   -.329E+02 0.178E-13 -.681E+03   0.526E+00 0.000E+00 0.162E+01   -.980E-02 0.124E-11 0.182E-01
   -.237E+01 -.550E+02 0.307E+03   0.188E+01 0.549E+02 -.308E+03   0.518E+00 0.966E-01 0.104E+01   -.185E-01 -.299E-02 0.609E-01
   -.237E+01 0.550E+02 0.307E+03   0.188E+01 -.549E+02 -.308E+03   0.518E+00 -.966E-01 0.104E+01   -.185E-01 0.299E-02 0.609E-01
   0.748E+01 -.171E+03 -.879E+03   -.778E+01 0.194E+03 0.916E+03   0.287E+00 -.225E+02 -.380E+02   -.211E-01 -.613E-01 0.525E-01
   0.748E+01 0.171E+03 -.879E+03   -.778E+01 -.194E+03 0.916E+03   0.287E+00 0.225E+02 -.380E+02   -.211E-01 0.613E-01 0.525E-01
   -.551E+02 0.271E+03 -.591E+03   0.578E+02 -.306E+03 0.611E+03   -.261E+01 0.350E+02 -.191E+02   0.106E-01 -.218E-01 0.507E-01
   -.551E+02 -.271E+03 -.591E+03   0.578E+02 0.306E+03 0.611E+03   -.261E+01 -.350E+02 -.191E+02   0.106E-01 0.218E-01 0.507E-01
   0.237E+03 0.206E+02 -.235E+03   -.275E+03 -.193E+02 0.220E+03   0.388E+02 -.123E+01 0.152E+02   -.201E-03 -.147E-01 0.425E-01
   0.237E+03 -.206E+02 -.235E+03   -.275E+03 0.193E+02 0.220E+03   0.388E+02 0.123E+01 0.152E+02   -.201E-03 0.147E-01 0.425E-01
   -.492E+02 -.173E+03 -.625E+03   0.585E+02 0.195E+03 0.645E+03   -.933E+01 -.226E+02 -.193E+02   -.113E-01 -.194E-01 0.269E-01
   -.492E+02 0.173E+03 -.625E+03   0.585E+02 -.195E+03 0.645E+03   -.933E+01 0.226E+02 -.193E+02   -.113E-01 0.194E-01 0.269E-01
   -.752E+02 0.205E+03 -.499E+03   0.895E+02 -.241E+03 0.502E+03   -.143E+02 0.362E+02 -.296E+01   -.386E-01 -.267E-01 0.957E-01
   -.752E+02 -.205E+03 -.499E+03   0.895E+02 0.241E+03 0.502E+03   -.143E+02 -.362E+02 -.296E+01   -.386E-01 0.267E-01 0.957E-01
   0.260E+03 0.123E+02 -.219E+03   -.301E+03 -.166E+02 0.197E+03   0.403E+02 0.445E+01 0.223E+02   0.971E-02 -.287E-01 0.726E-01
   0.260E+03 -.123E+02 -.219E+03   -.301E+03 0.166E+02 0.197E+03   0.403E+02 -.445E+01 0.223E+02   0.971E-02 0.287E-01 0.726E-01
   -.142E+03 -.258E+02 0.798E+02   0.168E+03 0.315E+02 -.126E+03   -.265E+02 -.562E+01 0.465E+02   0.681E-02 0.740E-02 0.432E-01
   -.142E+03 0.258E+02 0.798E+02   0.168E+03 -.315E+02 -.126E+03   -.265E+02 0.562E+01 0.465E+02   0.681E-02 -.740E-02 0.432E-01
   -.164E+03 -.685E+02 -.172E+02   0.193E+03 0.820E+02 -.214E+02   -.285E+02 -.135E+02 0.384E+02   -.316E-02 -.107E-01 0.677E-01
   -.164E+03 0.685E+02 -.172E+02   0.193E+03 -.820E+02 -.214E+02   -.285E+02 0.135E+02 0.384E+02   -.316E-02 0.107E-01 0.677E-01
   0.103E+03 0.176E-11 -.533E+03   -.786E+02 0.180E-13 0.549E+03   -.245E+02 0.000E+00 -.156E+02   0.626E-01 0.169E-12 0.149E+00
   0.284E+02 0.715E+02 0.764E+01   -.274E+02 -.325E+02 -.641E+00   -.113E+01 -.390E+02 -.701E+01   0.289E-02 0.379E-03 0.479E-01
   0.284E+02 -.715E+02 0.764E+01   -.274E+02 0.325E+02 -.641E+00   -.113E+01 0.390E+02 -.701E+01   0.289E-02 -.379E-03 0.479E-01
   -.927E+02 -.556E+02 -.742E+03   0.108E+03 0.432E+02 0.771E+03   -.156E+02 0.124E+02 -.291E+02   0.330E-02 -.193E-01 0.206E-01
   -.927E+02 0.556E+02 -.742E+03   0.108E+03 -.432E+02 0.771E+03   -.156E+02 -.124E+02 -.291E+02   0.330E-02 0.193E-01 0.206E-01
   -.108E+03 0.139E+02 -.657E+03   0.106E+03 0.214E+02 0.664E+03   0.212E+01 -.353E+02 -.687E+01   -.157E-01 -.169E-01 0.457E-01
   -.108E+03 -.139E+02 -.657E+03   0.106E+03 -.214E+02 0.664E+03   0.212E+01 0.353E+02 -.687E+01   -.157E-01 0.169E-01 0.457E-01
   -.325E+02 0.312E+02 0.133E+03   0.277E+02 -.169E+02 -.170E+03   0.486E+01 -.143E+02 0.367E+02   0.117E-01 0.982E-02 0.429E-01
   -.325E+02 -.312E+02 0.133E+03   0.277E+02 0.169E+02 -.170E+03   0.486E+01 0.143E+02 0.367E+02   0.117E-01 -.982E-02 0.429E-01
   -.464E+01 -.496E-12 0.510E+03   -.103E+02 0.186E-14 -.552E+03   0.150E+02 0.000E+00 0.421E+02   0.884E-03 0.370E-12 0.431E-01
   -.315E+02 -.261E+03 0.854E+03   0.343E+02 0.304E+03 -.872E+03   -.286E+01 -.438E+02 0.180E+02   -.896E-02 0.126E-01 0.762E-02
   -.315E+02 0.261E+03 0.854E+03   0.343E+02 -.304E+03 -.872E+03   -.286E+01 0.438E+02 0.180E+02   -.896E-02 -.126E-01 0.762E-02
   -.160E+02 0.316E+03 0.693E+03   0.171E+02 -.358E+03 -.694E+03   -.995E+00 0.427E+02 0.295E+00   0.191E-01 -.467E-01 0.229E-01
   -.160E+02 -.316E+03 0.693E+03   0.171E+02 0.358E+03 -.694E+03   -.995E+00 -.427E+02 0.295E+00   0.191E-01 0.467E-01 0.229E-01
   -.206E+03 -.905E+02 0.980E+03   0.242E+03 0.104E+03 -.101E+04   -.353E+02 -.139E+02 0.307E+02   0.348E-01 -.736E-02 -.187E-01
   -.206E+03 0.905E+02 0.980E+03   0.242E+03 -.104E+03 -.101E+04   -.353E+02 0.139E+02 0.307E+02   0.348E-01 0.736E-02 -.187E-01
   0.259E+03 -.463E+02 0.896E+03   -.302E+03 0.561E+02 -.917E+03   0.435E+02 -.977E+01 0.217E+02   -.366E-01 -.797E-02 -.854E-02
   0.259E+03 0.463E+02 0.896E+03   -.302E+03 -.561E+02 -.917E+03   0.435E+02 0.977E+01 0.217E+02   -.366E-01 0.797E-02 -.854E-02
   0.357E+02 0.166E+03 0.984E+03   -.460E+02 -.193E+03 -.102E+04   0.105E+02 0.274E+02 0.366E+02   -.217E-01 -.224E-01 -.865E-02
   0.357E+02 -.166E+03 0.984E+03   -.460E+02 0.193E+03 -.102E+04   0.105E+02 -.274E+02 0.366E+02   -.217E-01 0.224E-01 -.865E-02
   -.228E+03 0.150E+03 0.586E+03   0.266E+03 -.162E+03 -.578E+03   -.381E+02 0.123E+02 -.770E+01   0.960E-02 -.313E-01 0.481E-01
   -.228E+03 -.150E+03 0.586E+03   0.266E+03 0.162E+03 -.578E+03   -.381E+02 -.123E+02 -.770E+01   0.960E-02 0.313E-01 0.481E-01
   -.111E+02 -.178E+03 0.255E+03   0.144E+02 0.199E+03 -.224E+03   -.324E+01 -.216E+02 -.315E+02   0.150E-01 0.480E-02 0.920E-01
   -.111E+02 0.178E+03 0.255E+03   0.144E+02 -.199E+03 -.224E+03   -.324E+01 0.216E+02 -.315E+02   0.150E-01 -.480E-02 0.920E-01
   0.157E+03 0.949E+02 0.305E+03   -.180E+03 -.100E+03 -.278E+03   0.231E+02 0.538E+01 -.278E+02   -.203E-01 -.136E-01 0.368E-01
   0.157E+03 -.949E+02 0.305E+03   -.180E+03 0.100E+03 -.278E+03   0.231E+02 -.538E+01 -.278E+02   -.203E-01 0.136E-01 0.368E-01
   0.150E+02 -.680E-12 -.823E+03   -.389E+02 0.157E-13 0.797E+03   0.240E+02 0.000E+00 0.257E+02   -.106E+00 -.334E-12 0.175E-01
   0.424E+02 -.272E-11 -.820E+03   -.133E+02 0.223E-15 0.827E+03   -.290E+02 0.000E+00 -.756E+01   -.117E-02 -.842E-12 0.189E-01
   -.484E+02 0.478E-12 -.825E+03   0.236E+02 -.162E-13 0.797E+03   0.250E+02 0.000E+00 0.286E+02   -.196E-01 -.837E-12 0.105E-01
   -.311E+02 0.578E+02 0.244E+03   0.150E+02 -.451E+02 -.212E+03   0.159E+02 -.127E+02 -.323E+02   0.250E-01 -.977E-02 0.264E-01
   -.311E+02 -.578E+02 0.244E+03   0.150E+02 0.451E+02 -.212E+03   0.159E+02 0.127E+02 -.323E+02   0.250E-01 0.977E-02 0.264E-01
   0.327E+02 0.379E+02 -.791E+03   -.205E+02 -.579E+02 0.764E+03   -.123E+02 0.202E+02 0.270E+02   -.968E-02 -.165E-01 0.626E-02
   0.327E+02 -.379E+02 -.791E+03   -.205E+02 0.579E+02 0.764E+03   -.123E+02 -.202E+02 0.270E+02   -.968E-02 0.165E-01 0.626E-02
   0.300E+02 -.388E+02 -.821E+03   -.219E+02 0.734E+02 0.818E+03   -.829E+01 -.344E+02 0.355E+01   0.414E-01 -.964E-01 0.973E-02
   0.300E+02 0.388E+02 -.821E+03   -.219E+02 -.734E+02 0.818E+03   -.829E+01 0.344E+02 0.355E+01   0.414E-01 0.964E-01 0.973E-02
   -.687E+01 0.516E+02 0.302E+03   0.506E+01 -.269E+02 -.277E+03   0.178E+01 -.245E+02 -.253E+02   0.344E-02 -.281E-01 0.362E-01
   -.687E+01 -.516E+02 0.302E+03   0.506E+01 0.269E+02 -.277E+03   0.178E+01 0.245E+02 -.253E+02   0.344E-02 0.281E-01 0.362E-01
   0.543E+02 0.793E-12 -.328E+03   -.222E+02 -.128E-13 0.307E+03   -.321E+02 0.000E+00 0.201E+02   0.886E-02 -.712E-12 0.403E-01
   0.237E+02 -.302E-12 0.857E+01   -.235E+02 0.453E-15 -.152E+02   -.405E+00 0.000E+00 0.667E+01   0.376E-02 0.374E-13 0.199E-01
   0.844E+02 0.832E-13 -.105E+03   -.923E+02 -.306E-14 0.108E+03   0.769E+01 0.000E+00 -.244E+01   0.130E-01 0.306E-13 0.153E-01
   0.514E+02 0.430E+02 0.393E+02   -.571E+02 -.457E+02 -.421E+02   0.571E+01 0.273E+01 0.280E+01   -.125E-02 0.508E-05 0.894E-02
   0.514E+02 -.430E+02 0.393E+02   -.571E+02 0.457E+02 -.421E+02   0.571E+01 -.273E+01 0.280E+01   -.125E-02 -.508E-05 0.894E-02
   -.348E+02 0.831E+02 -.297E+02   0.397E+02 -.894E+02 0.319E+02   -.490E+01 0.629E+01 -.230E+01   0.649E-03 -.647E-03 0.988E-02
   -.348E+02 -.831E+02 -.297E+02   0.397E+02 0.894E+02 0.319E+02   -.490E+01 -.629E+01 -.230E+01   0.649E-03 0.647E-03 0.988E-02
   -.435E+02 -.302E+02 -.491E+02   0.470E+02 0.314E+02 0.448E+02   -.355E+01 -.119E+01 0.426E+01   0.128E-02 -.266E-02 0.411E-02
   -.435E+02 0.302E+02 -.491E+02   0.470E+02 -.314E+02 0.448E+02   -.355E+01 0.119E+01 0.426E+01   0.128E-02 0.266E-02 0.411E-02
   0.297E+02 -.459E+02 -.991E+02   -.363E+02 0.496E+02 0.975E+02   0.662E+01 -.379E+01 0.152E+01   0.352E-03 -.268E-02 0.351E-02
   0.297E+02 0.459E+02 -.991E+02   -.363E+02 -.496E+02 0.975E+02   0.662E+01 0.379E+01 0.152E+01   0.352E-03 0.268E-02 0.351E-02
   -.755E+02 0.451E+02 -.978E+02   0.825E+02 -.492E+02 0.978E+02   -.698E+01 0.421E+01 -.341E-01   -.852E-03 -.312E-02 0.688E-02
   -.755E+02 -.451E+02 -.978E+02   0.825E+02 0.492E+02 0.978E+02   -.698E+01 -.421E+01 -.341E-01   -.852E-03 0.312E-02 0.688E-02
   0.227E+02 0.565E+02 -.103E+03   -.286E+02 -.619E+02 0.102E+03   0.589E+01 0.547E+01 0.625E+00   -.533E-02 -.446E-02 0.842E-02
   0.227E+02 -.565E+02 -.103E+03   -.286E+02 0.619E+02 0.102E+03   0.589E+01 -.547E+01 0.625E+00   -.533E-02 0.446E-02 0.842E-02
   0.458E+00 0.776E+02 0.811E+00   -.167E+00 -.852E+02 0.744E+00   -.224E+00 0.765E+01 -.155E+01   0.137E-02 0.146E-04 0.950E-02
   0.458E+00 -.776E+02 0.811E+00   -.167E+00 0.852E+02 0.744E+00   -.224E+00 -.765E+01 -.155E+01   0.137E-02 -.146E-04 0.950E-02
   -.203E+02 -.344E+02 -.597E+02   0.223E+02 0.385E+02 0.665E+02   -.193E+01 -.410E+01 -.696E+01   0.854E-03 -.102E-03 0.801E-02
   -.203E+02 0.344E+02 -.597E+02   0.223E+02 -.385E+02 0.665E+02   -.193E+01 0.410E+01 -.696E+01   0.854E-03 0.102E-03 0.801E-02
   0.414E+02 -.974E-13 -.913E+01   -.460E+02 -.182E-15 0.161E+02   0.449E+01 0.000E+00 -.687E+01   0.192E-02 0.600E-13 0.822E-02
   -.734E+02 0.637E-13 0.534E+02   0.811E+02 0.298E-14 -.513E+02   -.775E+01 0.000E+00 -.215E+01   0.241E-03 0.488E-13 0.695E-02
   0.785E+01 -.113E-12 -.221E+03   -.872E+01 -.574E-15 0.229E+03   0.804E+00 0.000E+00 -.829E+01   -.132E-01 -.151E-13 -.941E-02
   -.734E+02 0.519E-12 -.120E+03   0.805E+02 0.363E-14 0.119E+03   -.712E+01 0.000E+00 0.148E+01   -.876E-02 -.172E-13 0.257E-02
   0.374E+02 -.153E-12 -.155E+03   -.387E+02 0.217E-14 0.163E+03   0.136E+01 0.000E+00 -.824E+01   0.923E-03 -.129E-12 0.428E-02
   0.973E+01 -.397E-12 -.217E+03   -.117E+02 -.177E-14 0.225E+03   0.185E+01 0.000E+00 -.807E+01   -.158E-02 -.119E-12 0.651E-03
   0.101E+03 -.938E-13 -.141E+03   -.109E+03 -.445E-14 0.142E+03   0.837E+01 0.000E+00 -.639E+00   0.741E-03 -.130E-12 0.220E-02
   -.949E+02 0.319E-13 -.133E+03   0.103E+03 -.867E-15 0.132E+03   -.826E+01 0.000E+00 0.694E+00   0.511E-03 -.111E-12 0.203E-02
   -.593E+02 -.507E+01 0.727E+02   0.664E+02 0.663E+01 -.756E+02   -.703E+01 -.182E+01 0.282E+01   0.851E-03 -.291E-02 0.581E-02
   -.593E+02 0.507E+01 0.727E+02   0.664E+02 -.663E+01 -.756E+02   -.703E+01 0.182E+01 0.282E+01   0.851E-03 0.291E-02 0.581E-02
   0.122E+02 0.617E+02 0.108E+03   -.143E+02 -.673E+02 -.112E+03   0.228E+01 0.570E+01 0.414E+01   0.129E-02 -.465E-02 0.400E-02
   0.122E+02 -.617E+02 0.108E+03   -.143E+02 0.673E+02 -.112E+03   0.228E+01 -.570E+01 0.414E+01   0.129E-02 0.465E-02 0.400E-02
   0.359E+02 0.203E+02 -.216E+03   -.391E+02 -.225E+02 0.224E+03   0.316E+01 0.200E+01 -.763E+01   -.107E-02 -.315E-02 0.316E-03
   0.359E+02 -.203E+02 -.216E+03   -.391E+02 0.225E+02 0.224E+03   0.316E+01 -.200E+01 -.763E+01   -.107E-02 0.315E-02 0.316E-03
   -.475E+00 -.497E+02 -.133E+03   0.176E+01 0.568E+02 0.134E+03   -.128E+01 -.707E+01 -.776E-01   -.102E-02 -.254E-02 0.240E-02
   -.475E+00 0.497E+02 -.133E+03   0.176E+01 -.568E+02 0.134E+03   -.128E+01 0.707E+01 -.776E-01   -.102E-02 0.254E-02 0.240E-02
   0.734E+02 0.316E+02 -.150E+03   -.806E+02 -.351E+02 0.152E+03   0.720E+01 0.345E+01 -.154E+01   0.110E-01 -.748E-02 0.140E-03
   0.734E+02 -.316E+02 -.150E+03   -.806E+02 0.351E+02 0.152E+03   0.720E+01 -.345E+01 -.154E+01   0.110E-01 0.748E-02 0.140E-03
   -.458E+02 0.554E+02 -.156E+03   0.509E+02 -.608E+02 0.157E+03   -.506E+01 0.548E+01 -.130E+01   0.745E-02 -.156E-01 0.167E-03
   -.458E+02 -.554E+02 -.156E+03   0.509E+02 0.608E+02 0.157E+03   -.506E+01 -.548E+01 -.130E+01   0.745E-02 0.156E-01 0.167E-03
   -.266E+02 0.812E+02 0.684E+02   0.302E+02 -.887E+02 -.691E+02   -.349E+01 0.737E+01 0.600E+00   0.150E-02 -.387E-02 0.519E-02
   -.266E+02 -.812E+02 0.684E+02   0.302E+02 0.887E+02 -.691E+02   -.349E+01 -.737E+01 0.600E+00   0.150E-02 0.387E-02 0.519E-02
   0.203E+02 0.121E+02 0.123E+03   -.245E+02 -.118E+02 -.129E+03   0.410E+01 -.286E+00 0.546E+01   0.547E-03 -.444E-02 0.648E-02
   0.203E+02 -.121E+02 0.123E+03   -.245E+02 0.118E+02 -.129E+03   0.410E+01 0.286E+00 0.546E+01   0.547E-03 0.444E-02 0.648E-02
   0.102E+02 0.000E+00 -.334E+02   -.115E+02 -.889E-15 0.372E+02   0.126E+01 0.000E+00 -.416E+01   0.695E-03 -.818E-13 0.536E-02
   0.736E+02 -.115E-12 -.142E+02   -.805E+02 -.716E-14 0.108E+02   0.699E+01 0.000E+00 0.350E+01   0.547E-04 -.112E-12 0.518E-02
 -----------------------------------------------------------------------------------------------
   0.613E+02 0.556E-10 -.237E+03   0.149E-11 0.534E-12 0.194E-11   -.613E+02 0.000E+00 0.234E+03   -.777E-01 -.260E-11 0.358E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.14639      8.02780      1.21845         0.086814      0.000000      0.051695
      4.83222      8.02780      5.52332        -0.078554      0.000000      0.024724
      5.40919     13.02114      4.12578        -0.062053      0.018427     -0.020744
      5.40919      3.03446      4.12578        -0.062053     -0.018427     -0.020744
      0.71258      0.00000      5.09452         0.192808      0.000000      0.061547
      2.79096      0.00000      0.33302         0.012386      0.000000     -0.005837
      2.72696      5.45329      1.40783         0.034020      0.036721     -0.059764
      2.72696     10.60231      1.40783         0.034020     -0.036721     -0.059764
      9.33010     11.89548      3.00302         0.052057      0.016569     -0.170751
      9.33010      4.16012      3.00302         0.052057     -0.016569     -0.170751
      1.12453     11.85554      8.61381         0.035389     -0.059106      0.057063
      1.12453      4.20006      8.61381         0.035389      0.059106      0.057063
      7.91067      0.00000      9.00810        -0.024685      0.000000      0.017715
      3.23560      8.02780      9.24218        -0.118880      0.000000      0.043276
      5.62064     12.34145      8.22327         0.053112     -0.015452      0.077256
      5.62064      3.71415      8.22327         0.053112      0.015452      0.077256
      8.39425     13.29575      7.26263        -0.101919     -0.004561     -0.062433
      8.39425      2.75985      7.26263        -0.101919      0.004561     -0.062433
      3.58538     10.80612      7.69537        -0.020186     -0.147464     -0.099341
      3.58538      5.24948      7.69537        -0.020186      0.147464     -0.099341
      9.15704      5.40068      0.59027         0.034522     -0.263436      0.074559
      9.15704     10.65492      0.59027         0.034522      0.263436      0.074559
      4.76158      2.87103      0.80532        -0.115163      0.075993     -0.039141
      4.76158     13.18457      0.80532        -0.115163     -0.075993     -0.039141
      1.63508      8.02780      5.31701        -0.097858      0.000000     -0.010813
      8.12916      8.02780      9.67729         0.012679      0.000000      0.063188
      3.09969     14.15276      6.47253         0.076945      0.024060      0.113779
      3.09969      1.90284      6.47253         0.076945     -0.024060      0.113779
      6.71643      0.00000      4.74020         0.058662      0.000000      0.209842
      0.12815      0.00000      2.11327        -0.080325      0.000000      0.150506
      5.53554      6.09975      3.39791         0.003069     -0.026091      0.082599
      5.53554      9.95585      3.39791         0.003069      0.026091      0.082599
      3.70047     11.65536      8.94082        -0.003715      0.004285     -0.013895
      3.70047      4.40024      8.94082        -0.003715     -0.004285     -0.013895
      8.85059     12.08985      8.04394         0.142938     -0.060599      0.071312
      8.85059      3.96575      8.04394         0.142938      0.060599      0.071312
      6.92346     13.18222      7.06211         0.069191      0.114857      0.023258
      6.92346      2.87338      7.06211         0.069191     -0.114857      0.023258
      8.64058     14.48941      8.19896        -0.076745      0.048320      0.030635
      8.64058      1.56619      8.19896        -0.076745     -0.048320      0.030635
      3.98445      9.39747      8.03839        -0.059935      0.110225     -0.019726
      3.98445      6.65813      8.03839        -0.059935     -0.110225     -0.019726
      2.17836     10.84321      7.23823        -0.163364      0.058744      0.021360
      2.17836      5.21239      7.23823        -0.163364     -0.058744      0.021360
      9.12551     13.48597      6.04283         0.166891      0.099205     -0.118106
      9.12551      2.56963      6.04283         0.166891     -0.099205     -0.118106
      4.56674     11.31289      6.72571         0.105668      0.013629     -0.132704
      4.56674      4.74271      6.72571         0.105668     -0.013629     -0.132704
      1.41186      8.02780      8.31339         0.354936      0.000000     -0.105352
      8.13547     10.92951      4.50963        -0.100899     -0.005095      0.048677
      8.13547      5.12609      4.50963        -0.100899      0.005095      0.048677
      1.60071     13.78539      8.90163        -0.014555     -0.042557      0.108323
      1.60071      2.27021      8.90163        -0.014555      0.042557      0.108323
      6.36429     10.57651      8.97751        -0.095213     -0.065344      0.044338
      6.36429      5.47909      8.97751        -0.095213      0.065344      0.044338
      1.32028     10.95721      4.20891         0.032973      0.002526      0.103630
      1.32028      5.09839      4.20891         0.032973     -0.002526      0.103630
      3.13796      8.02780      2.29551         0.140413      0.000000     -0.006592
      4.74661      4.27250      0.32311         0.027921     -0.262764      0.078345
      4.74661     11.78310      0.32311         0.027921      0.262764      0.078345
      9.24657      3.91371      0.91654         0.079239      0.198282     -0.014947
      9.24657     12.14189      0.91654         0.079239     -0.198282     -0.014947
      0.68636      5.80740     -0.25722        -0.085522     -0.018605      0.093302
      0.68636     10.24820     -0.25722        -0.085522      0.018605      0.093302
      7.86185      5.77595      0.01238         0.182720     -0.074998      0.092323
      7.86185     10.27965      0.01238         0.182720      0.074998      0.092323
      4.35032      1.94639     -0.27353         0.071776      0.142526      0.200114
      4.35032     14.10921     -0.27353         0.071776     -0.142526      0.200114
      6.12380      2.50975      1.29969        -0.247128     -0.036260      0.074406
      6.12380     13.54585      1.29969        -0.247128      0.036260      0.074406
      9.30366      6.00708      2.01005         0.037859      0.106085     -0.010871
      9.30366     10.04852      2.01005         0.037859     -0.106085     -0.010871
      3.78847      2.72875      1.98844        -0.048464      0.076435      0.018437
      3.78847     13.32685      1.98844        -0.048464     -0.076435      0.018437
      5.03700      8.02780     10.44037         0.020325      0.000000     -0.026208
      6.30842      0.00000     10.07356         0.135342      0.000000     -0.055535
     -0.36874      0.00000     10.65250         0.272985      0.000000      0.360912
      1.26354      2.61543      3.29936        -0.194784      0.005120     -0.406704
      1.26354     13.44017      3.29936        -0.194784     -0.005120     -0.406704
      6.04501     13.38096      9.92307        -0.088274      0.164230     -0.059457
      6.04501      2.67464      9.92307        -0.088274     -0.164230     -0.059457
      0.88235     10.59268     10.20649        -0.156680      0.101983     -0.036812
      0.88235      5.46292     10.20649        -0.156680     -0.101983     -0.036812
      7.96499      2.59612      3.05383         0.042242      0.181989      0.188931
      7.96499     13.45948      3.05383         0.042242     -0.181989      0.188931
      5.40418      0.00000      7.36437         0.015443      0.000000     -0.088824
      1.45492      8.02780      7.29450        -0.108402      0.000000      0.116072
      0.47425      8.02780      8.59876        -0.158732      0.000000      0.093357
      7.30745     10.51071      4.10356         0.057565      0.085147      0.010351
      7.30745      5.54489      4.10356         0.057565     -0.085147      0.010351
      8.69645     10.17823      4.77256        -0.037673     -0.012398     -0.077930
      8.69645      5.87737      4.77256        -0.037673      0.012398     -0.077930
      2.22817     13.99997      8.09233        -0.027990      0.045104     -0.000625
      2.22817      2.05563      8.09233        -0.027990     -0.045104     -0.000625
      0.76137     14.26586      8.69316        -0.046656      0.003767     -0.032305
      0.76137      1.78974      8.69316        -0.046656     -0.003767     -0.032305
      7.19742     10.05908      8.97602         0.106929      0.127955     -0.038705
      7.19742      5.99652      8.97602         0.106929     -0.127955     -0.038705
      5.65649      9.89802      8.89678         0.032378      0.032480      0.036199
      5.65649      6.15758      8.89678         0.032378     -0.032480      0.036199
      1.34751      9.99337      4.43122         0.041999      0.038675     -0.012515
      1.34751      6.06223      4.43122         0.041999     -0.038675     -0.012515
      1.54620     11.41984      5.03913         0.079990      0.007014     -0.164642
      1.54620      4.63576      5.03913         0.079990     -0.007014     -0.164642
      2.62955      8.02780      3.12784        -0.135435      0.000000      0.093120
      4.07723      8.02780      2.58707        -0.144004      0.000000     -0.032210
      4.96014      8.02780     11.41234        -0.100220      0.000000     -0.009799
      6.02304      8.02780     10.24676        -0.064604      0.000000     -0.066398
      5.23177      0.00000      8.31549         0.098198      0.000000      0.109617
     -0.56787      0.00000     11.61127        -0.124546      0.000000     -0.403212
      5.34477      0.00000     10.12641        -0.121012      0.000000      0.214759
      0.60872      0.00000     10.58963        -0.255926      0.000000     -0.151704
      2.15587      2.84525      2.92855         0.032869     -0.216267     -0.134683
      2.15587     13.21035      2.92855         0.032869      0.216267     -0.134683
      0.96710      1.84414      2.73360         0.110284      0.151483      0.167880
      0.96710     14.21146      2.73360         0.110284     -0.151483      0.167880
      5.67994     13.16937     10.79630        -0.062522     -0.253488     -0.016314
      5.67994      2.88623     10.79630        -0.062522      0.253488     -0.016314
      6.21037     14.37030      9.94576         0.037969      0.078385      0.063702
      6.21037      1.68530      9.94576         0.037969     -0.078385      0.063702
      0.01611     10.16536     10.38830        -0.007511     -0.013938     -0.138991
      0.01611      5.89024     10.38830        -0.007511      0.013938     -0.138991
      1.53750      9.86403     10.36876         0.107551      0.004471      0.047407
      1.53750      6.19157     10.36876         0.107551     -0.004471      0.047407
      8.38379      1.71684      2.97664         0.110969     -0.180436     -0.125779
      8.38379     14.33876      2.97664         0.110969      0.180436     -0.125779
      7.34919      2.62583      2.24639        -0.123816      0.066970     -0.121588
      7.34919     13.42977      2.24639        -0.123816     -0.066970     -0.121588
      6.32467      0.00000      6.01224         0.075180      0.000000     -0.276728
      4.50711      0.00000      6.93745         0.084484      0.000000      0.031456
 -----------------------------------------------------------------------------------
    total drift:                               -0.008871      0.000000      0.009289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.3425671984 eV

  energy  without entropy=     -667.2907418606  energy(sigma->0) =     -667.31665453
 
 d Force = 0.7501979E-01[ 0.604E-01, 0.896E-01]  d Energy = 0.7508312E-01-0.633E-04
 d Force = 0.2264509E+02[ 0.230E+02, 0.223E+02]  d Ewald  = 0.2264525E+02-0.165E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.075083  1 .order   -0.075020   -0.089620   -0.060419
  (g-gl).g = 0.330E+00      g.g   = 0.320E+00  gl.gl    = 0.323E+00
 g(Force)  = 0.320E+00   g(Stress)= 0.000E+00 ortho     = 0.143E-02
 gamma     =   1.02186
 trial     =   0.27896
 opt step  =   0.85616  (harmonic =   0.85616) maximal distance =0.06079463
 next E    =  -667.405011   (d E  =  -0.13753)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1545206E+00  (-0.9820860E+01)
 number of electron     559.9999976 magnetization 
 augmentation part       34.6034145 magnetization 

  free energy =  -0.658950917444E+03  energy without entropy=  -0.658900058512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2325790E+00  (-0.2558169E+00)
 number of electron     559.9999975 magnetization 
 augmentation part       34.5582438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8454
  0.8454

  free energy =  -0.659183496405E+03  energy without entropy=  -0.659123961078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1254626E+00  (-0.1558248E+00)
 number of electron     559.9999977 magnetization 
 augmentation part       34.7876825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5618
  0.8859  0.2377

  free energy =  -0.659308958998E+03  energy without entropy=  -0.659293874483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.9601175E-01  (-0.1047872E+00)
 number of electron     559.9999975 magnetization 
 augmentation part       34.4997034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4096
  0.8927  0.2381  0.0980

  free energy =  -0.659212947245E+03  energy without entropy=  -0.659147489809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4678248E-01  (-0.4394182E-01)
 number of electron     559.9999976 magnetization 
 augmentation part       34.5824970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7368
  1.5843  1.0802  0.1912  0.0915

  free energy =  -0.659166164766E+03  energy without entropy=  -0.659116259385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.9333673E-03  (-0.2006745E-02)
 number of electron     559.9999976 magnetization 
 augmentation part       34.5833189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8892
  2.1348  1.1614  0.8629  0.1956  0.0916

  free energy =  -0.659165231399E+03  energy without entropy=  -0.659115058986E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.7268413E-03  (-0.2142396E-02)
 number of electron     559.9999976 magnetization 
 augmentation part       34.5964090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9503
  2.3169  1.1685  1.1685  0.7598  0.1963  0.0916

  free energy =  -0.659164504557E+03  energy without entropy=  -0.659114056289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2686851E-03  (-0.1019829E-02)
 number of electron     559.9999976 magnetization 
 augmentation part       34.5804066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9297
  2.3808  1.2021  1.2021  0.7176  0.7176  0.1964  0.0916

  free energy =  -0.659164773243E+03  energy without entropy=  -0.659113949852E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.5270749E-03  (-0.8455982E-03)
 number of electron     559.9999976 magnetization 
 augmentation part       34.5804066 magnetization 

  free energy =  -0.659164246168E+03  energy without entropy=  -0.659113558258E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4277       2 -39.3455       3 -38.5086       4 -38.5086       5 -39.3077
       6 -37.7198       7 -37.4019       8 -37.4019       9 -42.0728      10 -42.0728
      11 -44.7947      12 -44.7947      13 -44.9940      14 -44.7324      15 -44.7162
      16 -44.7162      17 -99.7648      18 -99.7648      19-100.2587      20-100.2587
      21 -96.1657      22 -96.1657      23 -96.2413      24 -96.2413      25 -97.4103
      26 -98.5117      27 -97.0763      28 -97.0763      29 -98.6186      30 -96.5255
      31 -96.1410      32 -96.1410      33 -79.8063      34 -79.8063      35 -79.4748
      36 -79.4748      37 -79.5638      38 -79.5638      39 -79.7121      40 -79.7121
      41 -80.1106      42 -80.1106      43 -80.0111      44 -80.0111      45 -78.8335
      46 -78.8335      47 -79.5515      48 -79.5515      49 -79.9034      50 -78.3702
      51 -78.3702      52 -79.8265      53 -79.8265      54 -80.4323      55 -80.4323
      56 -78.8307      57 -78.8307      58 -77.8085      59 -75.8341      60 -75.8341
      61 -76.0182      62 -76.0182      63 -75.7988      64 -75.7988      65 -75.8381
      66 -75.8381      67 -75.8377      68 -75.8377      69 -76.0410      70 -76.0410
      71 -75.8949      72 -75.8949      73 -76.1041      74 -76.1041      75 -80.8704
      76 -79.7542      77 -81.8332      78 -78.1223      79 -78.1223      80 -81.0533
      81 -81.0533      82 -81.1264      83 -81.1264      84 -77.8165      85 -77.8165
      86 -79.5457      87 -42.5798      88 -43.4443      89 -41.2630      90 -41.2630
      91 -42.4683      92 -42.4683      93 -42.1571      94 -42.1571      95 -43.5083
      96 -43.5083      97 -43.9304      98 -43.9304      99 -44.0348     100 -44.0348
     101 -42.1978     102 -42.1978     103 -42.6602     104 -42.6602     105 -41.8293
     106 -41.5774     107 -44.6429     108 -43.8820     109 -43.8681     110 -45.5486
     111 -44.6910     112 -45.5232     113 -41.4446     114 -41.4446     115 -41.3946
     116 -41.3946     117 -45.0417     118 -45.0417     119 -44.1025     120 -44.1025
     121 -44.6589     122 -44.6589     123 -44.3127     124 -44.3127     125 -41.6939
     126 -41.6939     127 -40.6050     128 -40.6050     129 -41.8600     130 -42.7057
 
 
 
 E-fermi :  -2.0839     XC(G=0):  -4.2052     alpha+bet : -3.1975

 Fermi energy:        -2.0838894275

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0711      2.00000
      2     -32.0091      2.00000
      3     -31.2245      2.00000
      4     -31.2244      2.00000
      5     -30.4398      2.00000
      6     -30.1431      2.00000
      7     -30.1398      2.00000
      8     -30.1388      2.00000
      9     -28.8140      2.00000
     10     -28.8052      2.00000
     11     -28.1695      2.00000
     12     -28.1650      2.00000
     13     -26.4315      2.00000
     14     -25.7583      2.00000
     15     -25.6965      2.00000
     16     -25.6689      2.00000
     17     -25.6650      2.00000
     18     -25.4005      2.00000
     19     -25.1193      2.00000
     20     -25.1036      2.00000
     21     -24.7865      2.00000
     22     -24.7673      2.00000
     23     -24.6315      2.00000
     24     -24.5577      2.00000
     25     -24.5095      2.00000
     26     -24.5081      2.00000
     27     -24.5004      2.00000
     28     -24.4991      2.00000
     29     -24.4448      2.00000
     30     -24.4365      2.00000
     31     -24.3203      2.00000
     32     -24.3067      2.00000
     33     -24.2299      2.00000
     34     -24.2282      2.00000
     35     -24.1251      2.00000
     36     -24.1242      2.00000
     37     -23.9336      2.00000
     38     -23.9322      2.00000
     39     -23.8755      2.00000
     40     -23.8346      2.00000
     41     -23.7630      2.00000
     42     -23.5032      2.00000
     43     -23.5006      2.00000
     44     -22.9776      2.00000
     45     -22.9773      2.00000
     46     -22.7039      2.00000
     47     -22.6983      2.00000
     48     -22.5590      2.00000
     49     -22.4999      2.00000
     50     -22.4978      2.00000
     51     -20.6063      2.00000
     52     -20.6039      2.00000
     53     -20.4390      2.00000
     54     -20.4362      2.00000
     55     -20.3762      2.00000
     56     -20.3753      2.00000
     57     -20.3396      2.00000
     58     -20.3369      2.00000
     59     -20.3258      2.00000
     60     -20.3255      2.00000
     61     -19.9402      2.00000
     62     -19.9364      2.00000
     63     -18.7017      2.00000
     64     -17.9882      2.00000
     65     -17.0004      2.00000
     66     -16.7374      2.00000
     67     -16.6530      2.00000
     68     -16.1908      2.00000
     69     -15.9998      2.00000
     70     -15.9169      2.00000
     71     -15.6194      2.00000
     72     -15.5221      2.00000
     73     -15.4615      2.00000
     74     -15.4010      2.00000
     75     -15.3621      2.00000
     76     -15.3531      2.00000
     77     -14.7453      2.00000
     78     -14.7415      2.00000
     79     -14.7111      2.00000
     80     -14.7096      2.00000
     81     -14.6978      2.00000
     82     -14.6913      2.00000
     83     -14.4616      2.00000
     84     -14.3056      2.00000
     85     -14.1982      2.00000
     86     -14.1344      2.00000
     87     -14.0391      2.00000
     88     -14.0215      2.00000
     89     -13.9062      2.00000
     90     -13.9056      2.00000
     91     -13.7384      2.00000
     92     -13.7372      2.00000
     93     -13.6975      2.00000
     94     -13.6686      2.00000
     95     -13.6502      2.00000
     96     -13.6454      2.00000
     97     -13.6401      2.00000
     98     -13.6002      2.00000
     99     -13.5968      2.00000
    100     -13.5657      2.00000
    101     -13.3946      2.00000
    102     -13.3517      2.00000
    103     -13.3505      2.00000
    104     -13.2608      2.00000
    105     -12.9801      2.00000
    106     -12.9492      2.00000
    107     -12.3647      2.00000
    108     -12.3190      2.00000
    109     -12.2493      2.00000
    110     -12.1767      2.00000
    111     -12.1547      2.00000
    112     -12.1478      2.00000
    113     -11.8973      2.00000
    114     -11.7869      2.00000
    115     -11.7619      2.00000
    116     -11.7353      2.00000
    117     -11.6338      2.00000
    118     -11.5801      2.00000
    119     -11.5574      2.00000
    120     -11.4405      2.00000
    121     -11.4277      2.00000
    122     -11.3053      2.00000
    123     -11.2303      2.00000
    124     -11.0933      2.00000
    125     -11.0882      2.00000
    126     -11.0686      2.00000
    127     -11.0140      2.00000
    128     -10.9489      2.00000
    129     -10.7968      2.00000
    130     -10.7860      2.00000
    131     -10.7841      2.00000
    132     -10.7657      2.00000
    133     -10.5355      2.00000
    134     -10.5116      2.00000
    135     -10.4680      2.00000
    136     -10.3208      2.00000
    137     -10.3039      2.00000
    138     -10.2855      2.00000
    139     -10.1546      2.00000
    140     -10.1210      2.00000
    141     -10.0762      2.00000
    142     -10.0609      2.00000
    143     -10.0410      2.00000
    144      -9.7912      2.00000
    145      -9.7648      2.00000
    146      -9.7102      2.00000
    147      -9.4917      2.00000
    148      -9.4610      2.00000
    149      -9.1983      2.00000
    150      -9.1955      2.00000
    151      -8.8147      2.00000
    152      -8.7722      2.00000
    153      -8.7062      2.00000
    154      -8.6563      2.00000
    155      -8.5822      2.00000
    156      -8.5417      2.00000
    157      -8.5386      2.00000
    158      -8.5014      2.00000
    159      -8.4454      2.00000
    160      -8.3520      2.00000
    161      -8.2880      2.00000
    162      -8.2812      2.00000
    163      -8.2606      2.00000
    164      -8.2481      2.00000
    165      -8.1608      2.00000
    166      -8.1427      2.00000
    167      -8.1421      2.00000
    168      -8.0359      2.00000
    169      -7.9702      2.00000
    170      -7.9428      2.00000
    171      -7.9276      2.00000
    172      -7.8904      2.00000
    173      -7.8730      2.00000
    174      -7.8605      2.00000
    175      -7.8132      2.00000
    176      -7.7904      2.00000
    177      -7.7369      2.00000
    178      -7.7341      2.00000
    179      -7.7095      2.00000
    180      -7.7025      2.00000
    181      -7.6630      2.00000
    182      -7.6549      2.00000
    183      -7.6522      2.00000
    184      -7.5074      2.00000
    185      -7.4434      2.00000
    186      -7.3980      2.00000
    187      -7.3852      2.00000
    188      -7.3288      2.00000
    189      -7.3056      2.00000
    190      -7.3022      2.00000
    191      -7.2618      2.00000
    192      -7.2280      2.00000
    193      -7.2201      2.00000
    194      -7.1857      2.00000
    195      -7.1666      2.00000
    196      -7.1362      2.00000
    197      -7.1040      2.00000
    198      -7.0996      2.00000
    199      -7.0643      2.00000
    200      -6.8653      2.00000
    201      -6.7448      2.00000
    202      -6.7340      2.00000
    203      -6.6937      2.00000
    204      -6.5570      2.00000
    205      -6.5331      2.00000
    206      -6.4987      2.00000
    207      -6.4344      2.00000
    208      -6.3666      2.00000
    209      -6.3443      2.00000
    210      -6.2481      2.00000
    211      -6.2367      2.00000
    212      -6.2139      2.00000
    213      -6.1713      2.00000
    214      -6.0869      2.00000
    215      -6.0237      2.00000
    216      -6.0109      2.00000
    217      -6.0086      2.00000
    218      -5.8856      2.00000
    219      -5.8803      2.00000
    220      -5.7674      2.00000
    221      -5.7481      2.00000
    222      -5.6576      2.00000
    223      -5.6292      2.00000
    224      -5.6222      2.00000
    225      -5.5289      2.00000
    226      -5.4071      2.00000
    227      -5.3788      2.00000
    228      -5.2651      2.00000
    229      -5.1454      2.00000
    230      -5.0954      2.00000
    231      -5.0738      2.00000
    232      -5.0522      2.00000
    233      -5.0339      2.00000
    234      -4.9841      2.00000
    235      -4.9394      2.00000
    236      -4.9238      2.00000
    237      -4.8819      2.00000
    238      -4.8596      2.00000
    239      -4.7269      2.00000
    240      -4.5978      2.00000
    241      -4.5636      2.00000
    242      -4.5448      2.00000
    243      -4.5353      2.00000
    244      -4.4861      2.00000
    245      -4.3816      2.00000
    246      -4.3539      2.00000
    247      -4.3384      2.00000
    248      -4.2967      2.00000
    249      -4.2943      2.00000
    250      -4.2735      2.00000
    251      -4.2597      2.00000
    252      -4.2501      2.00000
    253      -4.1840      2.00000
    254      -4.1657      2.00000
    255      -4.1228      2.00000
    256      -4.1033      2.00000
    257      -4.0805      2.00000
    258      -4.0580      2.00000
    259      -4.0267      2.00000
    260      -3.9897      2.00000
    261      -3.9650      2.00000
    262      -3.9515      2.00000
    263      -3.8496      2.00000
    264      -3.8464      2.00000
    265      -3.8027      2.00000
    266      -3.7941      2.00000
    267      -3.7613      2.00000
    268      -3.6685      2.00000
    269      -2.5177      2.00000
    270      -2.4640      2.00000
    271      -2.3552      2.00000
    272      -2.3444      2.00000
    273      -2.2827      2.00000
    274      -2.2733      2.00000
    275      -2.2261      1.99994
    276      -2.2134      1.99975
    277      -2.1802      1.99354
    278      -2.1608      1.97049
    279      -2.1379      1.87363
    280      -2.1201      1.69404
    281      -2.0991      1.33284
    282      -1.2253      0.00000
    283      -0.4022      0.00000
    284      -0.1480      0.00000
    285       0.1329      0.00000
    286       0.3386      0.00000
    287       0.3686      0.00000
    288       0.6056      0.00000
    289       0.8850      0.00000
    290       1.1063      0.00000
    291       1.1984      0.00000
    292       1.2273      0.00000
    293       1.3986      0.00000
    294       1.5245      0.00000
    295       1.7347      0.00000
    296       1.8500      0.00000
    297       1.9826      0.00000
    298       2.0322      0.00000
    299       2.0994      0.00000
    300       2.1530      0.00000
    301       2.2314      0.00000
    302       2.2725      0.00000
    303       2.3097      0.00000
    304       2.3615      0.00000
    305       2.4028      0.00000
    306       2.4069      0.00000
    307       2.4440      0.00000
    308       2.4915      0.00000
    309       2.5794      0.00000
    310       2.5984      0.00000
    311       2.6561      0.00000
    312       2.7011      0.00000
    313       2.7941      0.00000
    314       2.8409      0.00000
    315       2.8719      0.00000
    316       2.8927      0.00000
    317       2.9218      0.00000
    318       3.0283      0.00000
    319       3.0911      0.00000
    320       3.0975      0.00000
    321       3.1259      0.00000
    322       3.1939      0.00000
    323       3.2728      0.00000
    324       3.3118      0.00000
    325       3.3433      0.00000
    326       3.3615      0.00000
    327       3.3835      0.00000
    328       3.4209      0.00000
    329       3.4655      0.00000
    330       3.4991      0.00000
    331       3.5069      0.00000
    332       3.5846      0.00000
    333       3.6170      0.00000
    334       3.6896      0.00000
    335       3.6957      0.00000
    336       3.7271      0.00000
    337       3.7419      0.00000
    338       3.8108      0.00000
    339       3.8259      0.00000
    340       3.8386      0.00000
    341       3.8848      0.00000
    342       3.8897      0.00000
    343       3.9172      0.00000
    344       3.9392      0.00000
    345       3.9598      0.00000
    346       3.9890      0.00000
    347       4.0493      0.00000
    348       4.0988      0.00000
    349       4.1045      0.00000
    350       4.1577      0.00000
    351       4.2041      0.00000
    352       4.2254      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0711      2.00000
      2     -32.0091      2.00000
      3     -31.2245      2.00000
      4     -31.2244      2.00000
      5     -30.4398      2.00000
      6     -30.1430      2.00000
      7     -30.1398      2.00000
      8     -30.1388      2.00000
      9     -28.8140      2.00000
     10     -28.8051      2.00000
     11     -28.1697      2.00000
     12     -28.1652      2.00000
     13     -26.4315      2.00000
     14     -25.7583      2.00000
     15     -25.6965      2.00000
     16     -25.6690      2.00000
     17     -25.6651      2.00000
     18     -25.4005      2.00000
     19     -25.1192      2.00000
     20     -25.1035      2.00000
     21     -24.7860      2.00000
     22     -24.7665      2.00000
     23     -24.6326      2.00000
     24     -24.5602      2.00000
     25     -24.5110      2.00000
     26     -24.5097      2.00000
     27     -24.4987      2.00000
     28     -24.4974      2.00000
     29     -24.4418      2.00000
     30     -24.4316      2.00000
     31     -24.3199      2.00000
     32     -24.3064      2.00000
     33     -24.2354      2.00000
     34     -24.2340      2.00000
     35     -24.1227      2.00000
     36     -24.1214      2.00000
     37     -23.9339      2.00000
     38     -23.9324      2.00000
     39     -23.8749      2.00000
     40     -23.8346      2.00000
     41     -23.7633      2.00000
     42     -23.5033      2.00000
     43     -23.5007      2.00000
     44     -22.9776      2.00000
     45     -22.9772      2.00000
     46     -22.7105      2.00000
     47     -22.7049      2.00000
     48     -22.5589      2.00000
     49     -22.4926      2.00000
     50     -22.4905      2.00000
     51     -20.6063      2.00000
     52     -20.6039      2.00000
     53     -20.4384      2.00000
     54     -20.4357      2.00000
     55     -20.3750      2.00000
     56     -20.3741      2.00000
     57     -20.3401      2.00000
     58     -20.3375      2.00000
     59     -20.3282      2.00000
     60     -20.3280      2.00000
     61     -19.9402      2.00000
     62     -19.9364      2.00000
     63     -18.7017      2.00000
     64     -17.9881      2.00000
     65     -17.0004      2.00000
     66     -16.7376      2.00000
     67     -16.6531      2.00000
     68     -16.1904      2.00000
     69     -15.9998      2.00000
     70     -15.9168      2.00000
     71     -15.6195      2.00000
     72     -15.5220      2.00000
     73     -15.4620      2.00000
     74     -15.4014      2.00000
     75     -15.3621      2.00000
     76     -15.3528      2.00000
     77     -14.7445      2.00000
     78     -14.7413      2.00000
     79     -14.7103      2.00000
     80     -14.7094      2.00000
     81     -14.6974      2.00000
     82     -14.6908      2.00000
     83     -14.4501      2.00000
     84     -14.3130      2.00000
     85     -14.1612      2.00000
     86     -14.1405      2.00000
     87     -14.0758      2.00000
     88     -14.0215      2.00000
     89     -13.9062      2.00000
     90     -13.9062      2.00000
     91     -13.7384      2.00000
     92     -13.7384      2.00000
     93     -13.6964      2.00000
     94     -13.6673      2.00000
     95     -13.6582      2.00000
     96     -13.6473      2.00000
     97     -13.6338      2.00000
     98     -13.5977      2.00000
     99     -13.5949      2.00000
    100     -13.5695      2.00000
    101     -13.3952      2.00000
    102     -13.3718      2.00000
    103     -13.3610      2.00000
    104     -13.2481      2.00000
    105     -12.9652      2.00000
    106     -12.9273      2.00000
    107     -12.3842      2.00000
    108     -12.2969      2.00000
    109     -12.2530      2.00000
    110     -12.1871      2.00000
    111     -12.1831      2.00000
    112     -12.1401      2.00000
    113     -11.8876      2.00000
    114     -11.7864      2.00000
    115     -11.7850      2.00000
    116     -11.7746      2.00000
    117     -11.6170      2.00000
    118     -11.5808      2.00000
    119     -11.5633      2.00000
    120     -11.4108      2.00000
    121     -11.3873      2.00000
    122     -11.3034      2.00000
    123     -11.2322      2.00000
    124     -11.0947      2.00000
    125     -11.0831      2.00000
    126     -10.9469      2.00000
    127     -10.8604      2.00000
    128     -10.8581      2.00000
    129     -10.7935      2.00000
    130     -10.7800      2.00000
    131     -10.7754      2.00000
    132     -10.7726      2.00000
    133     -10.7108      2.00000
    134     -10.6198      2.00000
    135     -10.5041      2.00000
    136     -10.4929      2.00000
    137     -10.4797      2.00000
    138     -10.3227      2.00000
    139     -10.1462      2.00000
    140     -10.1353      2.00000
    141     -10.0781      2.00000
    142     -10.0622      2.00000
    143     -10.0458      2.00000
    144      -9.7662      2.00000
    145      -9.5830      2.00000
    146      -9.5530      2.00000
    147      -9.5011      2.00000
    148      -9.4785      2.00000
    149      -9.1382      2.00000
    150      -9.1271      2.00000
    151      -8.8502      2.00000
    152      -8.8237      2.00000
    153      -8.6854      2.00000
    154      -8.6450      2.00000
    155      -8.6256      2.00000
    156      -8.5660      2.00000
    157      -8.5579      2.00000
    158      -8.5525      2.00000
    159      -8.4710      2.00000
    160      -8.3674      2.00000
    161      -8.2996      2.00000
    162      -8.2571      2.00000
    163      -8.2556      2.00000
    164      -8.2439      2.00000
    165      -8.1576      2.00000
    166      -8.1010      2.00000
    167      -8.0961      2.00000
    168      -8.0099      2.00000
    169      -7.9507      2.00000
    170      -7.9373      2.00000
    171      -7.9334      2.00000
    172      -7.8646      2.00000
    173      -7.8501      2.00000
    174      -7.8496      2.00000
    175      -7.8386      2.00000
    176      -7.8260      2.00000
    177      -7.7616      2.00000
    178      -7.7548      2.00000
    179      -7.7262      2.00000
    180      -7.7068      2.00000
    181      -7.6698      2.00000
    182      -7.6623      2.00000
    183      -7.5984      2.00000
    184      -7.4868      2.00000
    185      -7.4448      2.00000
    186      -7.3988      2.00000
    187      -7.3854      2.00000
    188      -7.3292      2.00000
    189      -7.3009      2.00000
    190      -7.2985      2.00000
    191      -7.2519      2.00000
    192      -7.2261      2.00000
    193      -7.2218      2.00000
    194      -7.1744      2.00000
    195      -7.1710      2.00000
    196      -7.1576      2.00000
    197      -7.1079      2.00000
    198      -7.1008      2.00000
    199      -7.0779      2.00000
    200      -6.8518      2.00000
    201      -6.7533      2.00000
    202      -6.7345      2.00000
    203      -6.6856      2.00000
    204      -6.5597      2.00000
    205      -6.5377      2.00000
    206      -6.4959      2.00000
    207      -6.4727      2.00000
    208      -6.3621      2.00000
    209      -6.3244      2.00000
    210      -6.2645      2.00000
    211      -6.2568      2.00000
    212      -6.1922      2.00000
    213      -6.1792      2.00000
    214      -6.0756      2.00000
    215      -6.0235      2.00000
    216      -5.9976      2.00000
    217      -5.9970      2.00000
    218      -5.8905      2.00000
    219      -5.8815      2.00000
    220      -5.7592      2.00000
    221      -5.7414      2.00000
    222      -5.6647      2.00000
    223      -5.6272      2.00000
    224      -5.6147      2.00000
    225      -5.5434      2.00000
    226      -5.4128      2.00000
    227      -5.3837      2.00000
    228      -5.2626      2.00000
    229      -5.1843      2.00000
    230      -5.1058      2.00000
    231      -5.0825      2.00000
    232      -5.0437      2.00000
    233      -5.0276      2.00000
    234      -4.9837      2.00000
    235      -4.9411      2.00000
    236      -4.9299      2.00000
    237      -4.8888      2.00000
    238      -4.8606      2.00000
    239      -4.7430      2.00000
    240      -4.6125      2.00000
    241      -4.5582      2.00000
    242      -4.5462      2.00000
    243      -4.5365      2.00000
    244      -4.4794      2.00000
    245      -4.3767      2.00000
    246      -4.3498      2.00000
    247      -4.3386      2.00000
    248      -4.3155      2.00000
    249      -4.3113      2.00000
    250      -4.2789      2.00000
    251      -4.2418      2.00000
    252      -4.2282      2.00000
    253      -4.1665      2.00000
    254      -4.1575      2.00000
    255      -4.1356      2.00000
    256      -4.1060      2.00000
    257      -4.0832      2.00000
    258      -4.0732      2.00000
    259      -4.0302      2.00000
    260      -3.9891      2.00000
    261      -3.9742      2.00000
    262      -3.9720      2.00000
    263      -3.8552      2.00000
    264      -3.8483      2.00000
    265      -3.7930      2.00000
    266      -3.7863      2.00000
    267      -3.7680      2.00000
    268      -3.6681      2.00000
    269      -2.5165      2.00000
    270      -2.4616      2.00000
    271      -2.3450      2.00000
    272      -2.3365      2.00000
    273      -2.2746      2.00000
    274      -2.2673      2.00000
    275      -2.2367      1.99998
    276      -2.2210      1.99989
    277      -2.1808      1.99386
    278      -2.1621      1.97298
    279      -2.1232      1.73439
    280      -2.1019      1.39025
    281      -2.0128      0.04440
    282      -0.9326      0.00000
    283      -0.6810      0.00000
    284      -0.2223      0.00000
    285      -0.2109      0.00000
    286       0.1040      0.00000
    287       0.7289      0.00000
    288       0.8803      0.00000
    289       0.9463      0.00000
    290       1.0429      0.00000
    291       1.1839      0.00000
    292       1.1988      0.00000
    293       1.5919      0.00000
    294       1.6080      0.00000
    295       1.7176      0.00000
    296       1.7603      0.00000
    297       1.8404      0.00000
    298       1.8801      0.00000
    299       1.9869      0.00000
    300       2.0868      0.00000
    301       2.2091      0.00000
    302       2.2731      0.00000
    303       2.2969      0.00000
    304       2.4195      0.00000
    305       2.4266      0.00000
    306       2.5184      0.00000
    307       2.5848      0.00000
    308       2.5897      0.00000
    309       2.6664      0.00000
    310       2.7023      0.00000
    311       2.8101      0.00000
    312       2.8128      0.00000
    313       2.8505      0.00000
    314       2.8529      0.00000
    315       2.9119      0.00000
    316       2.9448      0.00000
    317       3.0343      0.00000
    318       3.0472      0.00000
    319       3.0840      0.00000
    320       3.1402      0.00000
    321       3.1412      0.00000
    322       3.1928      0.00000
    323       3.2134      0.00000
    324       3.2363      0.00000
    325       3.3176      0.00000
    326       3.3262      0.00000
    327       3.3374      0.00000
    328       3.4220      0.00000
    329       3.4330      0.00000
    330       3.4602      0.00000
    331       3.4890      0.00000
    332       3.5081      0.00000
    333       3.5658      0.00000
    334       3.5979      0.00000
    335       3.6254      0.00000
    336       3.6629      0.00000
    337       3.6859      0.00000
    338       3.7231      0.00000
    339       3.8192      0.00000
    340       3.8367      0.00000
    341       3.8575      0.00000
    342       3.9181      0.00000
    343       3.9489      0.00000
    344       3.9840      0.00000
    345       3.9878      0.00000
    346       3.9966      0.00000
    347       4.0314      0.00000
    348       4.0541      0.00000
    349       4.1028      0.00000
    350       4.1082      0.00000
    351       4.1546      0.00000
    352       4.2156      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.645  -0.313  -0.000  -0.002   0.003  -0.000  -0.002   0.003
 -0.313  -1.853  -0.000  -0.002   0.005  -0.000  -0.002   0.005
 -0.000  -0.000 -17.283   0.000  -0.000 -17.018   0.000  -0.000
 -0.002  -0.002   0.000 -17.300  -0.004   0.000 -17.034  -0.004
  0.003   0.005  -0.000  -0.004 -17.304  -0.000  -0.004 -17.038
 -0.000  -0.000 -17.018   0.000  -0.000 -16.749   0.000  -0.000
 -0.002  -0.002   0.000 -17.034  -0.004   0.000 -16.765  -0.004
  0.003   0.005  -0.000  -0.004 -17.038  -0.000  -0.004 -16.769
 -0.000  -0.000   0.004   0.000  -0.000   0.004   0.000  -0.000
  0.000   0.000  -0.002  -0.000   0.000  -0.002  -0.000   0.000
 -0.003  -0.001   0.000  -0.003  -0.003   0.000  -0.003  -0.002
 -0.003  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.009  -0.002   0.000   0.000   0.005   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.039   0.070   0.000   0.040  -0.072   0.000   0.000   0.002   0.002   0.006
 -0.006   0.200   0.000   0.078  -0.169   0.000  -0.056   0.128   0.000   0.000  -0.009  -0.014  -0.019
  0.000   0.000   4.122   0.000   0.000  -1.981   0.000   0.000  -0.071   0.071   0.000   0.000   0.000
 -0.039   0.078   0.000   2.790  -0.484   0.000  -0.848   0.431   0.000   0.000  -0.008  -0.018  -0.043
  0.070  -0.169   0.000  -0.484   2.495   0.000   0.431  -0.602   0.000   0.000   0.027  -0.012   0.006
  0.000   0.000  -1.981   0.000   0.000   1.857   0.000   0.000   0.057  -0.059   0.000   0.000   0.000
  0.040  -0.056   0.000  -0.848   0.431   0.000   0.914  -0.380   0.000   0.000   0.012   0.010   0.038
 -0.072   0.128   0.000   0.431  -0.602   0.000  -0.380   0.717   0.000   0.000  -0.020   0.013  -0.012
  0.000   0.000  -0.071   0.000   0.000   0.057   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.071   0.000   0.000  -0.059   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.008   0.027   0.000   0.012  -0.020   0.000   0.000   0.002  -0.001   0.002
  0.002  -0.014   0.000  -0.018  -0.012   0.000   0.010   0.013   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.019   0.000  -0.043   0.006   0.000   0.038  -0.012   0.000   0.000   0.002   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196303
  Edisp (eV):   -8.23849

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89308.44359 87683.79438-99731.55866     0.00000    -0.00000    47.06769
  Hartree 98355.20024 97493.53824-86300.87753    -0.00000    -0.00000   114.07360
  E(xc)   -2500.10902 -2504.24581 -2504.33568    -0.00000     0.00000     0.19788
  Local  ************************178302.89618     0.00000     0.00000  -171.65805
  n-local  -660.99701  -677.08417  -678.58656    -0.00000    -0.00000    -5.13695
  augment   148.54319   160.22327   162.06585    -0.00000    -0.00000    -0.62778
  Kinetic 10088.87883 10298.92299 10280.02658    -0.00000     0.00000    12.13915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.56938    -9.37895    -7.12274    -0.00000     0.00000     0.19516
  -------------------------------------------------------------------------------------
  Total      -3.60980     0.12435    -8.84463     0.00000     0.00000    -3.74931
  in kB      -1.56969     0.05407    -3.84602     0.00000     0.00000    -1.63036
  external pressure =       -1.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.148E+03 -.446E-11 0.850E+03   -.146E+03 -.108E-13 -.851E+03   -.178E+01 0.000E+00 0.955E+00   0.693E-01 0.264E-12 -.387E-01
   -.145E+03 -.340E-12 -.407E+02   0.145E+03 -.128E-12 0.371E+02   0.345E+00 0.000E+00 0.335E+01   -.221E-01 -.554E-12 0.124E+00
   0.665E+02 -.495E+02 0.153E+03   -.667E+02 0.492E+02 -.157E+03   0.487E-01 0.293E+00 0.292E+01   0.492E-02 -.290E-01 0.146E+00
   0.665E+02 0.495E+02 0.153E+03   -.667E+02 -.492E+02 -.157E+03   0.487E-01 -.293E+00 0.292E+01   0.492E-02 0.290E-01 0.146E+00
   -.104E+03 -.567E-13 0.349E+02   0.105E+03 0.130E-12 -.362E+02   -.577E+00 0.000E+00 0.136E+01   0.680E-02 -.417E-12 0.513E-01
   0.156E+03 0.329E-11 0.106E+04   -.153E+03 -.195E-13 -.106E+04   -.305E+01 0.000E+00 0.710E+00   -.213E+00 -.467E-12 0.379E-01
   -.657E+02 -.952E+02 0.873E+03   0.666E+02 0.953E+02 -.876E+03   -.722E+00 -.144E+00 0.200E+01   -.147E+00 0.100E+00 0.122E-01
   -.657E+02 0.952E+02 0.873E+03   0.666E+02 -.953E+02 -.876E+03   -.722E+00 0.144E+00 0.200E+01   -.147E+00 -.100E+00 0.122E-01
   -.162E+01 -.106E+02 0.887E+02   0.991E+00 0.101E+02 -.904E+02   0.637E+00 0.403E+00 0.144E+01   0.438E-02 -.735E-02 -.144E-02
   -.162E+01 0.106E+02 0.887E+02   0.991E+00 -.101E+02 -.904E+02   0.637E+00 -.403E+00 0.144E+01   0.438E-02 0.735E-02 -.144E-02
   0.814E+01 0.613E+01 -.209E+03   -.909E+01 -.532E+01 0.208E+03   0.106E+01 -.775E+00 0.788E+00   0.430E-02 -.216E-01 0.196E-01
   0.814E+01 -.613E+01 -.209E+03   -.909E+01 0.532E+01 0.208E+03   0.106E+01 0.775E+00 0.788E+00   0.430E-02 0.216E-01 0.196E-01
   0.361E+01 -.320E-12 -.211E+03   -.324E+01 0.664E-13 0.210E+03   -.279E+00 0.000E+00 0.351E+00   -.354E-02 0.352E-12 0.109E-01
   0.231E+02 -.575E-14 -.275E+03   -.231E+02 -.306E-13 0.273E+03   -.463E-01 0.000E+00 0.217E+01   -.135E-01 -.172E-12 0.324E-01
   0.428E+01 -.230E+02 -.172E+03   -.278E+01 0.222E+02 0.172E+03   -.153E+01 0.728E+00 0.220E+00   -.263E-02 -.119E-01 0.187E-01
   0.428E+01 0.230E+02 -.172E+03   -.278E+01 -.222E+02 0.172E+03   -.153E+01 -.728E+00 0.220E+00   -.263E-02 0.119E-01 0.187E-01
   0.347E+01 0.302E+02 -.331E+03   -.597E+00 -.307E+02 0.323E+03   -.266E+01 0.556E+00 0.724E+01   0.247E-02 -.169E-01 0.500E-01
   0.347E+01 -.302E+02 -.331E+03   -.597E+00 0.307E+02 0.323E+03   -.266E+01 -.556E+00 0.724E+01   0.247E-02 0.169E-01 0.500E-01
   0.249E+02 -.663E+00 -.383E+03   -.237E+02 0.330E+01 0.382E+03   -.886E+00 -.221E+01 0.673E+00   -.947E-02 -.613E-01 0.898E-01
   0.249E+02 0.663E+00 -.383E+03   -.237E+02 -.330E+01 0.382E+03   -.886E+00 0.221E+01 0.673E+00   -.947E-02 0.613E-01 0.898E-01
   0.167E+02 0.284E+01 0.721E+03   -.170E+02 -.175E+01 -.724E+03   0.365E+00 -.909E+00 0.405E+01   0.127E-01 0.222E-01 -.739E-01
   0.167E+02 -.284E+01 0.721E+03   -.170E+02 0.175E+01 -.724E+03   0.365E+00 0.909E+00 0.405E+01   0.127E-01 -.222E-01 -.739E-01
   -.184E+02 0.388E+02 0.674E+03   0.185E+02 -.377E+02 -.678E+03   0.517E+00 -.118E+01 0.288E+01   -.246E-01 0.307E-01 0.142E+00
   -.184E+02 -.388E+02 0.674E+03   0.185E+02 0.377E+02 -.678E+03   0.517E+00 0.118E+01 0.288E+01   -.246E-01 -.307E-01 0.142E+00
   0.111E+03 0.141E-11 -.512E+01   -.111E+03 -.718E-13 0.474E+01   -.393E-01 0.000E+00 0.274E+00   -.296E-02 -.215E-12 0.886E-01
   -.296E+02 -.228E-11 -.785E+03   0.299E+02 0.220E-11 0.785E+03   -.225E+00 0.000E+00 -.406E+00   0.354E-01 -.992E-12 0.427E-01
   -.206E+02 -.863E+02 -.192E+03   0.209E+02 0.862E+02 0.190E+03   -.168E+00 0.162E+00 0.145E+01   -.215E-02 -.156E-01 0.650E-01
   -.206E+02 0.863E+02 -.192E+03   0.209E+02 -.862E+02 0.190E+03   -.168E+00 -.162E+00 0.145E+01   -.215E-02 0.156E-01 0.650E-01
   0.494E+02 -.113E-11 0.184E+03   -.484E+02 0.117E-12 -.188E+03   -.102E+01 0.000E+00 0.430E+01   0.281E-01 0.108E-12 0.898E-01
   0.326E+02 0.141E-11 0.681E+03   -.332E+02 0.311E-13 -.682E+03   0.625E+00 0.000E+00 0.176E+01   -.469E-03 -.894E-12 0.364E-01
   -.344E+01 -.550E+02 0.304E+03   0.293E+01 0.548E+02 -.305E+03   0.504E+00 0.100E+00 0.102E+01   0.947E-02 0.432E-01 0.675E-01
   -.344E+01 0.550E+02 0.304E+03   0.293E+01 -.548E+02 -.305E+03   0.504E+00 -.100E+00 0.102E+01   0.947E-02 -.432E-01 0.675E-01
   0.795E+01 -.169E+03 -.882E+03   -.809E+01 0.191E+03 0.920E+03   0.102E+00 -.224E+02 -.381E+02   -.243E-01 -.852E-01 0.688E-01
   0.795E+01 0.169E+03 -.882E+03   -.809E+01 -.191E+03 0.920E+03   0.102E+00 0.224E+02 -.381E+02   -.243E-01 0.852E-01 0.688E-01
   -.553E+02 0.270E+03 -.591E+03   0.583E+02 -.305E+03 0.610E+03   -.302E+01 0.345E+02 -.194E+02   0.125E-01 -.361E-01 0.611E-01
   -.553E+02 -.270E+03 -.591E+03   0.583E+02 0.305E+03 0.610E+03   -.302E+01 -.345E+02 -.194E+02   0.125E-01 0.361E-01 0.611E-01
   0.236E+03 0.239E+02 -.232E+03   -.276E+03 -.230E+02 0.217E+03   0.392E+02 -.800E+00 0.154E+02   0.371E-02 -.281E-01 0.594E-01
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   -.481E+02 -.173E+03 -.626E+03   0.572E+02 0.196E+03 0.645E+03   -.912E+01 -.225E+02 -.194E+02   -.128E-01 -.256E-01 0.375E-01
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 -----------------------------------------------------------------------------------------------
   0.623E+02 0.454E-10 -.233E+03   0.682E-12 0.110E-12 -.574E-11   -.621E+02 0.000E+00 0.229E+03   -.265E+00 0.272E-11 0.401E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.13874      8.02780      1.23889         0.128951      0.000000      0.037078
      4.81397      8.02780      5.52431        -0.065357      0.000000     -0.001142
      5.41129     13.02709      4.11584        -0.062699      0.011800      0.010996
      5.41129      3.02851      4.11584        -0.062699     -0.011800      0.010996
      0.74141      0.00000      5.08254         0.176725      0.000000      0.093872
      2.77433      0.00000      0.31014         0.005596      0.000000     -0.011715
      2.74005      5.46508      1.39291        -0.009283      0.054638     -0.047073
      2.74005     10.59052      1.39291        -0.009283     -0.054638     -0.047073
      9.34284     11.90160      3.00603         0.033855     -0.024810     -0.214617
      9.34284      4.15400      3.00603         0.033855      0.024810     -0.214617
      1.13093     11.85971      8.61370         0.057694     -0.019413      0.061365
      1.13093      4.19589      8.61370         0.057694      0.019413      0.061365
      7.90678      0.00000      9.01107         0.023306      0.000000     -0.058737
      3.24301      8.02780      9.24059        -0.109200      0.000000      0.064842
      5.61577     12.35064      8.23293        -0.018470     -0.109542     -0.063360
      5.61577      3.70496      8.23293        -0.018470      0.109542     -0.063360
      8.39157     13.29018      7.26379         0.186956      0.067951      0.052344
      8.39157      2.76542      7.26379         0.186956     -0.067951      0.052344
      3.57723     10.80274      7.70508         0.345409      0.311372     -0.506119
      3.57723      5.25286      7.70508         0.345409     -0.311372     -0.506119
      9.15924      5.39761      0.59058         0.114540      0.224503      0.369061
      9.15924     10.65799      0.59058         0.114540     -0.224503      0.369061
      4.74609      2.86857      0.81863         0.550989     -0.020753     -0.532398
      4.74609     13.18703      0.81863         0.550989      0.020753     -0.532398
      1.61690      8.02780      5.31879        -0.096724      0.000000      0.003522
      8.12532      8.02780      9.71828         0.037293      0.000000      0.019852
      3.11618     14.16101      6.49099         0.080870      0.019210      0.075420
      3.11618      1.89459      6.49099         0.080870     -0.019210      0.075420
      6.72822      0.00000      4.75207         0.074866      0.000000      0.126354
      0.10794      0.00000      2.10065        -0.022967      0.000000      0.212142
      5.52874      6.09613      3.40029        -0.001541     -0.021907      0.085860
      5.52874      9.95947      3.40029        -0.001541      0.021907      0.085860
      3.68258     11.64275      8.95600        -0.030857      0.020794      0.041908
      3.68258      4.41285      8.95600        -0.030857     -0.020794      0.041908
      8.86090     12.09106      8.05097         0.031198     -0.066344     -0.031468
      8.86090      3.96454      8.05097         0.031198      0.066344     -0.031468
      6.92683     13.16930      7.06099        -0.079415      0.063167     -0.019858
      6.92683      2.88630      7.06099        -0.079415     -0.063167     -0.019858
      8.63009     14.48215      8.20300        -0.104889      0.148744      0.099932
      8.63009      1.57345      8.20300        -0.104889     -0.148744      0.099932
      3.98241      9.40078      8.03246        -0.054192     -0.220356      0.083103
      3.98241      6.65482      8.03246        -0.054192      0.220356      0.083103
      2.17920     10.85080      7.22882        -0.258806     -0.002565      0.055659
      2.17920      5.20480      7.22882        -0.258806      0.002565      0.055659
      9.13134     13.49466      6.05080         0.128626      0.027529     -0.158022
      9.13134      2.56094      6.05080         0.128626     -0.027529     -0.158022
      4.56955     11.32355      6.74157        -0.096392     -0.083637      0.088142
      4.56955      4.73205      6.74157        -0.096392      0.083637      0.088142
      1.41906      8.02780      8.32295        -0.049490      0.000000      0.004448
      8.13993     10.92737      4.50022        -0.033831     -0.016352      0.100393
      8.13993      5.12823      4.50022        -0.033831      0.016352      0.100393
      1.59868     13.79354      8.89946        -0.101841     -0.035727      0.126506
      1.59868      2.26206      8.89946        -0.101841      0.035727      0.126506
      6.36356     10.58455      8.98423        -0.032480     -0.235025      0.048562
      6.36356      5.47105      8.98423        -0.032480      0.235025      0.048562
      1.32877     10.96369      4.19712         0.046275     -0.081588      0.169468
      1.32877      5.09191      4.19712         0.046275      0.081588      0.169468
      3.12837      8.02780      2.30064         0.085943      0.000000     -0.035163
      4.75461      4.27190      0.33087         0.012393     -0.462256      0.168085
      4.75461     11.78370      0.33087         0.012393      0.462256      0.168085
      9.26241      3.92027      0.91664         0.037094     -0.059441     -0.014670
      9.26241     12.13533      0.91664         0.037094      0.059441     -0.014670
      0.68473      5.81737     -0.25915        -0.145607     -0.049096      0.101238
      0.68473     10.23823     -0.25915        -0.145607      0.049096      0.101238
      7.85921      5.77428      0.01844         0.261639     -0.124461      0.138753
      7.85921     10.28132      0.01844         0.261639      0.124461      0.138753
      4.33882      1.94203     -0.26735         0.129040      0.304586      0.376102
      4.33882     14.11357     -0.26735         0.129040     -0.304586      0.376102
      6.11323      2.49020      1.32404        -0.683519      0.083717     -0.083214
      6.11323     13.56540      1.32404        -0.683519     -0.083717     -0.083214
      9.31365      6.00988      2.02331        -0.045410     -0.069730     -0.390015
      9.31365     10.04572      2.02331        -0.045410      0.069730     -0.390015
      3.77559      2.73277      1.98435        -0.317687      0.072837      0.337090
      3.77559     13.32283      1.98435        -0.317687     -0.072837      0.337090
      5.03280      8.02780     10.44528        -0.016512      0.000000     -0.044835
      6.31141      0.00000     10.07885         0.027465      0.000000     -0.042442
     -0.38195      0.00000     10.65028         0.112636      0.000000      0.382736
      1.28020      2.62225      3.28124        -0.433076     -0.286964     -0.422194
      1.28020     13.43335      3.28124        -0.433076      0.286964     -0.422194
      6.03711     13.38350      9.91274        -0.129168      0.098643      0.077065
      6.03711      2.67210      9.91274        -0.129168     -0.098643      0.077065
      0.86919     10.59283     10.19558         0.213205      0.113962     -0.054534
      0.86919      5.46277     10.19558         0.213205     -0.113962     -0.054534
      7.96984      2.58979      3.04755         0.317437      0.109001      0.449704
      7.96984     13.46581      3.04755         0.317437     -0.109001      0.449704
      5.41581      0.00000      7.37272         0.151418      0.000000      0.186378
      1.44863      8.02780      7.30489        -0.074945      0.000000      0.059731
      0.47531      8.02780      8.61490         0.168342      0.000000      0.016223
      7.30959     10.51878      4.09145         0.051123      0.056202      0.011048
      7.30959      5.53682      4.09145         0.051123     -0.056202      0.011048
      8.70288     10.16930      4.74488        -0.098148      0.031853     -0.102452
      8.70288      5.88630      4.74488        -0.098148     -0.031853     -0.102452
      2.22694     14.00846      8.09040        -0.038914      0.060598      0.010308
      2.22694      2.04714      8.09040        -0.038914     -0.060598      0.010308
      0.75209     14.26540      8.69095         0.027094     -0.022269     -0.029791
      0.75209      1.79020      8.69095         0.027094      0.022269     -0.029791
      7.20519     10.07580      8.98146        -0.014756      0.209584     -0.034918
      7.20519      5.97980      8.98146        -0.014756     -0.209584     -0.034918
      5.66498      9.89446      8.89923         0.096654      0.128668      0.040807
      5.66498      6.16114      8.89923         0.096654     -0.128668      0.040807
      1.34947      9.99965      4.42617         0.035369      0.102452     -0.042504
      1.34947      6.05595      4.42617         0.035369     -0.102452     -0.042504
      1.55431     11.42877      5.02613         0.089329      0.009087     -0.165144
      1.55431      4.62683      5.02613         0.089329     -0.009087     -0.165144
      2.61735      8.02780      3.13128        -0.137672      0.000000      0.091248
      4.06606      8.02780      2.59137        -0.076376      0.000000      0.002642
      4.94501      8.02780     11.41637        -0.091003      0.000000     -0.008741
      6.02028      8.02780     10.25996        -0.033020      0.000000     -0.060882
      5.24060      0.00000      8.32685         0.142671      0.000000     -0.031062
     -0.58232      0.00000     11.60889        -0.102009      0.000000     -0.418698
      5.34909      0.00000     10.15606        -0.101245      0.000000      0.220694
      0.59138      0.00000     10.58210        -0.077690      0.000000     -0.135873
      2.15763      2.84185      2.87447         0.144556     -0.205072     -0.157983
      2.15763     13.21375      2.87447         0.144556      0.205072     -0.157983
      0.96431      1.82328      2.75404         0.205827      0.383587      0.218752
      0.96431     14.23232      2.75404         0.205827     -0.383587      0.218752
      5.69144     13.16146     10.79282        -0.030174     -0.220228     -0.082358
      5.69144      2.89414     10.79282        -0.030174      0.220228     -0.082358
      6.19528     14.37152      9.93448         0.078076      0.167205      0.084930
      6.19528      1.68408      9.93448         0.078076     -0.167205      0.084930
      0.01171     10.15380     10.36129        -0.210657     -0.148402     -0.083955
      0.01171      5.90180     10.36129        -0.210657      0.148402     -0.083955
      1.54205      9.87673     10.36352        -0.040536      0.107174      0.040234
      1.54205      6.17887     10.36352        -0.040536     -0.107174      0.040234
      8.38707      1.70751      2.96794         0.069135     -0.094468     -0.119302
      8.38707     14.34809      2.96794         0.069135      0.094468     -0.119302
      7.35533      2.62006      2.25117        -0.303225      0.087585     -0.359430
      7.35533     13.43554      2.25117        -0.303225     -0.087585     -0.359430
      6.33672      0.00000      6.02053         0.057813      0.000000     -0.214518
      4.52121      0.00000      6.95073        -0.076444      0.000000     -0.072861
 -----------------------------------------------------------------------------------
    total drift:                               -0.001983      0.000000      0.035101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.4027367530 eV

  energy  without entropy=     -667.3520488430  energy(sigma->0) =     -667.37739280
 
 d Force = 0.5894635E-01[-0.712E-02, 0.125E+00]  d Energy = 0.6016955E-01-0.122E-02
 d Force = 0.4880151E+02[ 0.501E+02, 0.475E+02]  d Ewald  = 0.4880413E+02-0.263E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3362519E-01  (-0.1668943E+01)
 number of electron     559.9999996 magnetization 
 augmentation part       34.6147437 magnetization 

  free energy =  -0.659198398437E+03  energy without entropy=  -0.659147718085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2706962E+00  (-0.2884736E+00)
 number of electron     559.9999994 magnetization 
 augmentation part       34.3846860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1622
  0.1622

  free energy =  -0.659469094599E+03  energy without entropy=  -0.659416814361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2173492E+00  (-0.1846861E+00)
 number of electron     559.9999997 magnetization 
 augmentation part       34.7084515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2362
  0.3505  0.1219

  free energy =  -0.659251745361E+03  energy without entropy=  -0.659212966917E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1129646E-01  (-0.4846614E-01)
 number of electron     559.9999995 magnetization 
 augmentation part       34.5550691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3454
  0.7805  0.1278  0.1278

  free energy =  -0.659240448900E+03  energy without entropy=  -0.659183329446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.7732177E-02  (-0.1909792E-01)
 number of electron     559.9999996 magnetization 
 augmentation part       34.5946295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5520
  0.9828  0.9828  0.1213  0.1213

  free energy =  -0.659232716723E+03  energy without entropy=  -0.659183633012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1254643E-02  (-0.7313079E-02)
 number of electron     559.9999996 magnetization 
 augmentation part       34.5887052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6700
  1.3753  1.0511  0.6830  0.1204  0.1204

  free energy =  -0.659231462081E+03  energy without entropy=  -0.659179821529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.1574095E-02  (-0.1648824E-02)
 number of electron     559.9999996 magnetization 
 augmentation part       34.5962193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8107
  2.2237  0.8611  0.8611  0.6779  0.1203  0.1203

  free energy =  -0.659229887986E+03  energy without entropy=  -0.659179283406E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1309508E-03  (-0.6168715E-04)
 number of electron     559.9999996 magnetization 
 augmentation part       34.5962193 magnetization 

  free energy =  -0.659230018937E+03  energy without entropy=  -0.659179284425E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4362       2 -39.3427       3 -38.4962       4 -38.4962       5 -39.3194
       6 -37.7242       7 -37.3968       8 -37.3968       9 -42.0632      10 -42.0632
      11 -44.7689      12 -44.7689      13 -44.9773      14 -44.7404      15 -44.7166
      16 -44.7166      17 -99.7575      18 -99.7575      19-100.2564      20-100.2564
      21 -96.1660      22 -96.1660      23 -96.2344      24 -96.2344      25 -97.3995
      26 -98.5154      27 -97.0817      28 -97.0817      29 -98.6126      30 -96.5236
      31 -96.1363      32 -96.1363      33 -79.7945      34 -79.7945      35 -79.4649
      36 -79.4649      37 -79.5585      38 -79.5585      39 -79.6962      40 -79.6962
      41 -80.1051      42 -80.1051      43 -79.9927      44 -79.9927      45 -78.8242
      46 -78.8242      47 -79.5766      48 -79.5766      49 -79.9176      50 -78.3613
      51 -78.3613      52 -79.8055      53 -79.8055      54 -80.4443      55 -80.4443
      56 -78.8245      57 -78.8245      58 -77.8119      59 -75.8347      60 -75.8347
      61 -76.0337      62 -76.0337      63 -75.8020      64 -75.8020      65 -75.8454
      66 -75.8454      67 -75.8349      68 -75.8349      69 -76.0410      70 -76.0410
      71 -75.8925      72 -75.8925      73 -76.0770      74 -76.0770      75 -80.8777
      76 -79.7538      77 -81.8270      78 -78.1033      79 -78.1033      80 -81.0670
      81 -81.0670      82 -81.1214      83 -81.1214      84 -77.8025      85 -77.8025
      86 -79.5297      87 -42.5977      88 -43.4414      89 -41.2653      90 -41.2653
      91 -42.4571      92 -42.4571      93 -42.1305      94 -42.1305      95 -43.4863
      96 -43.4863      97 -43.9483      98 -43.9483      99 -44.0628     100 -44.0628
     101 -42.2039     102 -42.2039     103 -42.6709     104 -42.6709     105 -41.8111
     106 -41.6022     107 -44.6450     108 -43.8850     109 -43.8523     110 -45.6016
     111 -44.6746     112 -45.5448     113 -41.3741     114 -41.3741     115 -41.4299
     116 -41.4299     117 -45.0552     118 -45.0552     119 -44.1155     120 -44.1155
     121 -44.6338     122 -44.6338     123 -44.3117     124 -44.3117     125 -41.6555
     126 -41.6555     127 -40.5692     128 -40.5692     129 -41.8735     130 -42.6893
 
 
 
 E-fermi :  -2.0864     XC(G=0):  -4.2045     alpha+bet : -3.1975

 Fermi energy:        -2.0864165554

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0683      2.00000
      2     -32.0206      2.00000
      3     -31.2123      2.00000
      4     -31.2122      2.00000
      5     -30.4440      2.00000
      6     -30.1511      2.00000
      7     -30.1349      2.00000
      8     -30.1338      2.00000
      9     -28.8065      2.00000
     10     -28.7976      2.00000
     11     -28.1522      2.00000
     12     -28.1477      2.00000
     13     -26.4558      2.00000
     14     -25.7714      2.00000
     15     -25.7102      2.00000
     16     -25.6559      2.00000
     17     -25.6520      2.00000
     18     -25.4058      2.00000
     19     -25.1314      2.00000
     20     -25.1147      2.00000
     21     -24.7769      2.00000
     22     -24.7584      2.00000
     23     -24.6297      2.00000
     24     -24.5521      2.00000
     25     -24.5270      2.00000
     26     -24.5257      2.00000
     27     -24.5111      2.00000
     28     -24.5099      2.00000
     29     -24.4226      2.00000
     30     -24.4146      2.00000
     31     -24.3300      2.00000
     32     -24.2941      2.00000
     33     -24.2336      2.00000
     34     -24.2327      2.00000
     35     -24.1142      2.00000
     36     -24.1134      2.00000
     37     -23.9174      2.00000
     38     -23.9157      2.00000
     39     -23.8553      2.00000
     40     -23.8145      2.00000
     41     -23.7554      2.00000
     42     -23.5070      2.00000
     43     -23.5044      2.00000
     44     -22.9722      2.00000
     45     -22.9719      2.00000
     46     -22.6891      2.00000
     47     -22.6835      2.00000
     48     -22.5620      2.00000
     49     -22.4703      2.00000
     50     -22.4679      2.00000
     51     -20.6206      2.00000
     52     -20.6184      2.00000
     53     -20.4386      2.00000
     54     -20.4359      2.00000
     55     -20.3910      2.00000
     56     -20.3896      2.00000
     57     -20.3676      2.00000
     58     -20.3648      2.00000
     59     -20.3053      2.00000
     60     -20.3050      2.00000
     61     -19.9470      2.00000
     62     -19.9432      2.00000
     63     -18.7064      2.00000
     64     -17.9896      2.00000
     65     -16.9879      2.00000
     66     -16.7454      2.00000
     67     -16.6599      2.00000
     68     -16.1903      2.00000
     69     -15.9941      2.00000
     70     -15.9118      2.00000
     71     -15.6164      2.00000
     72     -15.5334      2.00000
     73     -15.4730      2.00000
     74     -15.4107      2.00000
     75     -15.3594      2.00000
     76     -15.3503      2.00000
     77     -14.7338      2.00000
     78     -14.7298      2.00000
     79     -14.6989      2.00000
     80     -14.6977      2.00000
     81     -14.6852      2.00000
     82     -14.6792      2.00000
     83     -14.4589      2.00000
     84     -14.3348      2.00000
     85     -14.1951      2.00000
     86     -14.1497      2.00000
     87     -14.0343      2.00000
     88     -14.0258      2.00000
     89     -13.9105      2.00000
     90     -13.9101      2.00000
     91     -13.7338      2.00000
     92     -13.7329      2.00000
     93     -13.7053      2.00000
     94     -13.6730      2.00000
     95     -13.6643      2.00000
     96     -13.6572      2.00000
     97     -13.6352      2.00000
     98     -13.5971      2.00000
     99     -13.5917      2.00000
    100     -13.5710      2.00000
    101     -13.4216      2.00000
    102     -13.3478      2.00000
    103     -13.3462      2.00000
    104     -13.2732      2.00000
    105     -12.9974      2.00000
    106     -12.9642      2.00000
    107     -12.3652      2.00000
    108     -12.3017      2.00000
    109     -12.2416      2.00000
    110     -12.1580      2.00000
    111     -12.1484      2.00000
    112     -12.1292      2.00000
    113     -11.8881      2.00000
    114     -11.7797      2.00000
    115     -11.7536      2.00000
    116     -11.7279      2.00000
    117     -11.6303      2.00000
    118     -11.5753      2.00000
    119     -11.5526      2.00000
    120     -11.4391      2.00000
    121     -11.4284      2.00000
    122     -11.3095      2.00000
    123     -11.2376      2.00000
    124     -11.0947      2.00000
    125     -11.0754      2.00000
    126     -11.0569      2.00000
    127     -11.0000      2.00000
    128     -10.9560      2.00000
    129     -10.7910      2.00000
    130     -10.7784      2.00000
    131     -10.7760      2.00000
    132     -10.7553      2.00000
    133     -10.5314      2.00000
    134     -10.5070      2.00000
    135     -10.4739      2.00000
    136     -10.3278      2.00000
    137     -10.2891      2.00000
    138     -10.2776      2.00000
    139     -10.1579      2.00000
    140     -10.1124      2.00000
    141     -10.0766      2.00000
    142     -10.0615      2.00000
    143     -10.0455      2.00000
    144      -9.8099      2.00000
    145      -9.7413      2.00000
    146      -9.6842      2.00000
    147      -9.4726      2.00000
    148      -9.4417      2.00000
    149      -9.1904      2.00000
    150      -9.1889      2.00000
    151      -8.8149      2.00000
    152      -8.7721      2.00000
    153      -8.6985      2.00000
    154      -8.6482      2.00000
    155      -8.5774      2.00000
    156      -8.5375      2.00000
    157      -8.5345      2.00000
    158      -8.4917      2.00000
    159      -8.4379      2.00000
    160      -8.3470      2.00000
    161      -8.2799      2.00000
    162      -8.2762      2.00000
    163      -8.2515      2.00000
    164      -8.2419      2.00000
    165      -8.1571      2.00000
    166      -8.1384      2.00000
    167      -8.1357      2.00000
    168      -8.0365      2.00000
    169      -7.9717      2.00000
    170      -7.9398      2.00000
    171      -7.9248      2.00000
    172      -7.8930      2.00000
    173      -7.8773      2.00000
    174      -7.8587      2.00000
    175      -7.8087      2.00000
    176      -7.7803      2.00000
    177      -7.7342      2.00000
    178      -7.7257      2.00000
    179      -7.7048      2.00000
    180      -7.6970      2.00000
    181      -7.6653      2.00000
    182      -7.6521      2.00000
    183      -7.6457      2.00000
    184      -7.4948      2.00000
    185      -7.4301      2.00000
    186      -7.4014      2.00000
    187      -7.3881      2.00000
    188      -7.3330      2.00000
    189      -7.3017      2.00000
    190      -7.2983      2.00000
    191      -7.2659      2.00000
    192      -7.2270      2.00000
    193      -7.2230      2.00000
    194      -7.1850      2.00000
    195      -7.1538      2.00000
    196      -7.1286      2.00000
    197      -7.0959      2.00000
    198      -7.0898      2.00000
    199      -7.0544      2.00000
    200      -6.8647      2.00000
    201      -6.7384      2.00000
    202      -6.7266      2.00000
    203      -6.7020      2.00000
    204      -6.5513      2.00000
    205      -6.5293      2.00000
    206      -6.4913      2.00000
    207      -6.4333      2.00000
    208      -6.3705      2.00000
    209      -6.3414      2.00000
    210      -6.2547      2.00000
    211      -6.2402      2.00000
    212      -6.2023      2.00000
    213      -6.1752      2.00000
    214      -6.0771      2.00000
    215      -6.0249      2.00000
    216      -6.0055      2.00000
    217      -6.0027      2.00000
    218      -5.8800      2.00000
    219      -5.8725      2.00000
    220      -5.7565      2.00000
    221      -5.7391      2.00000
    222      -5.6488      2.00000
    223      -5.6204      2.00000
    224      -5.6111      2.00000
    225      -5.5187      2.00000
    226      -5.4011      2.00000
    227      -5.3723      2.00000
    228      -5.2564      2.00000
    229      -5.1379      2.00000
    230      -5.0850      2.00000
    231      -5.0666      2.00000
    232      -5.0464      2.00000
    233      -5.0281      2.00000
    234      -4.9899      2.00000
    235      -4.9394      2.00000
    236      -4.9233      2.00000
    237      -4.8813      2.00000
    238      -4.8592      2.00000
    239      -4.7319      2.00000
    240      -4.6024      2.00000
    241      -4.5584      2.00000
    242      -4.5413      2.00000
    243      -4.5321      2.00000
    244      -4.4829      2.00000
    245      -4.3843      2.00000
    246      -4.3532      2.00000
    247      -4.3364      2.00000
    248      -4.2952      2.00000
    249      -4.2948      2.00000
    250      -4.2730      2.00000
    251      -4.2644      2.00000
    252      -4.2493      2.00000
    253      -4.1871      2.00000
    254      -4.1700      2.00000
    255      -4.1291      2.00000
    256      -4.1109      2.00000
    257      -4.0896      2.00000
    258      -4.0590      2.00000
    259      -4.0267      2.00000
    260      -3.9908      2.00000
    261      -3.9686      2.00000
    262      -3.9514      2.00000
    263      -3.8512      2.00000
    264      -3.8441      2.00000
    265      -3.8046      2.00000
    266      -3.7936      2.00000
    267      -3.7654      2.00000
    268      -3.6655      2.00000
    269      -2.5220      2.00000
    270      -2.4678      2.00000
    271      -2.3514      2.00000
    272      -2.3408      2.00000
    273      -2.2801      2.00000
    274      -2.2700      2.00000
    275      -2.2268      1.99993
    276      -2.2142      1.99970
    277      -2.1807      1.99233
    278      -2.1618      1.96701
    279      -2.1394      1.86585
    280      -2.1233      1.70261
    281      -2.1022      1.34399
    282      -1.2080      0.00000
    283      -0.4012      0.00000
    284      -0.1277      0.00000
    285       0.1345      0.00000
    286       0.3369      0.00000
    287       0.3741      0.00000
    288       0.6114      0.00000
    289       0.8966      0.00000
    290       1.1120      0.00000
    291       1.2027      0.00000
    292       1.2414      0.00000
    293       1.4071      0.00000
    294       1.5273      0.00000
    295       1.7497      0.00000
    296       1.8529      0.00000
    297       1.9859      0.00000
    298       2.0388      0.00000
    299       2.1047      0.00000
    300       2.1690      0.00000
    301       2.2358      0.00000
    302       2.2818      0.00000
    303       2.3202      0.00000
    304       2.3656      0.00000
    305       2.3987      0.00000
    306       2.4117      0.00000
    307       2.4513      0.00000
    308       2.4995      0.00000
    309       2.5865      0.00000
    310       2.5959      0.00000
    311       2.6526      0.00000
    312       2.7114      0.00000
    313       2.8019      0.00000
    314       2.8524      0.00000
    315       2.8736      0.00000
    316       2.8996      0.00000
    317       2.9333      0.00000
    318       3.0379      0.00000
    319       3.0915      0.00000
    320       3.0989      0.00000
    321       3.1366      0.00000
    322       3.1966      0.00000
    323       3.2781      0.00000
    324       3.3141      0.00000
    325       3.3487      0.00000
    326       3.3629      0.00000
    327       3.3781      0.00000
    328       3.4299      0.00000
    329       3.4732      0.00000
    330       3.5004      0.00000
    331       3.5152      0.00000
    332       3.5842      0.00000
    333       3.6191      0.00000
    334       3.6972      0.00000
    335       3.7049      0.00000
    336       3.7284      0.00000
    337       3.7456      0.00000
    338       3.8090      0.00000
    339       3.8345      0.00000
    340       3.8468      0.00000
    341       3.8867      0.00000
    342       3.8929      0.00000
    343       3.9161      0.00000
    344       3.9489      0.00000
    345       3.9641      0.00000
    346       3.9964      0.00000
    347       4.0605      0.00000
    348       4.1072      0.00000
    349       4.1074      0.00000
    350       4.1642      0.00000
    351       4.2023      0.00000
    352       4.2299      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0683      2.00000
      2     -32.0206      2.00000
      3     -31.2123      2.00000
      4     -31.2122      2.00000
      5     -30.4440      2.00000
      6     -30.1511      2.00000
      7     -30.1349      2.00000
      8     -30.1338      2.00000
      9     -28.8064      2.00000
     10     -28.7975      2.00000
     11     -28.1523      2.00000
     12     -28.1479      2.00000
     13     -26.4557      2.00000
     14     -25.7714      2.00000
     15     -25.7101      2.00000
     16     -25.6560      2.00000
     17     -25.6520      2.00000
     18     -25.4058      2.00000
     19     -25.1313      2.00000
     20     -25.1146      2.00000
     21     -24.7764      2.00000
     22     -24.7576      2.00000
     23     -24.6306      2.00000
     24     -24.5543      2.00000
     25     -24.5279      2.00000
     26     -24.5266      2.00000
     27     -24.5101      2.00000
     28     -24.5088      2.00000
     29     -24.4199      2.00000
     30     -24.4101      2.00000
     31     -24.3296      2.00000
     32     -24.2938      2.00000
     33     -24.2386      2.00000
     34     -24.2381      2.00000
     35     -24.1123      2.00000
     36     -24.1111      2.00000
     37     -23.9176      2.00000
     38     -23.9159      2.00000
     39     -23.8546      2.00000
     40     -23.8144      2.00000
     41     -23.7558      2.00000
     42     -23.5070      2.00000
     43     -23.5044      2.00000
     44     -22.9722      2.00000
     45     -22.9719      2.00000
     46     -22.6953      2.00000
     47     -22.6897      2.00000
     48     -22.5620      2.00000
     49     -22.4633      2.00000
     50     -22.4610      2.00000
     51     -20.6206      2.00000
     52     -20.6184      2.00000
     53     -20.4378      2.00000
     54     -20.4351      2.00000
     55     -20.3901      2.00000
     56     -20.3887      2.00000
     57     -20.3684      2.00000
     58     -20.3656      2.00000
     59     -20.3076      2.00000
     60     -20.3071      2.00000
     61     -19.9470      2.00000
     62     -19.9432      2.00000
     63     -18.7064      2.00000
     64     -17.9895      2.00000
     65     -16.9879      2.00000
     66     -16.7457      2.00000
     67     -16.6600      2.00000
     68     -16.1899      2.00000
     69     -15.9941      2.00000
     70     -15.9117      2.00000
     71     -15.6164      2.00000
     72     -15.5332      2.00000
     73     -15.4735      2.00000
     74     -15.4111      2.00000
     75     -15.3594      2.00000
     76     -15.3500      2.00000
     77     -14.7329      2.00000
     78     -14.7296      2.00000
     79     -14.6981      2.00000
     80     -14.6975      2.00000
     81     -14.6848      2.00000
     82     -14.6787      2.00000
     83     -14.4471      2.00000
     84     -14.3405      2.00000
     85     -14.1581      2.00000
     86     -14.1579      2.00000
     87     -14.0707      2.00000
     88     -14.0258      2.00000
     89     -13.9107      2.00000
     90     -13.9105      2.00000
     91     -13.7346      2.00000
     92     -13.7338      2.00000
     93     -13.7038      2.00000
     94     -13.6753      2.00000
     95     -13.6628      2.00000
     96     -13.6627      2.00000
     97     -13.6311      2.00000
     98     -13.5936      2.00000
     99     -13.5902      2.00000
    100     -13.5760      2.00000
    101     -13.4216      2.00000
    102     -13.3726      2.00000
    103     -13.3576      2.00000
    104     -13.2565      2.00000
    105     -12.9818      2.00000
    106     -12.9432      2.00000
    107     -12.3843      2.00000
    108     -12.2778      2.00000
    109     -12.2410      2.00000
    110     -12.1836      2.00000
    111     -12.1638      2.00000
    112     -12.1235      2.00000
    113     -11.8775      2.00000
    114     -11.7805      2.00000
    115     -11.7796      2.00000
    116     -11.7696      2.00000
    117     -11.6125      2.00000
    118     -11.5747      2.00000
    119     -11.5584      2.00000
    120     -11.4075      2.00000
    121     -11.3873      2.00000
    122     -11.3083      2.00000
    123     -11.2405      2.00000
    124     -11.0894      2.00000
    125     -11.0768      2.00000
    126     -10.9540      2.00000
    127     -10.8369      2.00000
    128     -10.8334      2.00000
    129     -10.7829      2.00000
    130     -10.7710      2.00000
    131     -10.7658      2.00000
    132     -10.7615      2.00000
    133     -10.7171      2.00000
    134     -10.6209      2.00000
    135     -10.4991      2.00000
    136     -10.4908      2.00000
    137     -10.4844      2.00000
    138     -10.3312      2.00000
    139     -10.1493      2.00000
    140     -10.1270      2.00000
    141     -10.0781      2.00000
    142     -10.0624      2.00000
    143     -10.0507      2.00000
    144      -9.7850      2.00000
    145      -9.5578      2.00000
    146      -9.5260      2.00000
    147      -9.4818      2.00000
    148      -9.4596      2.00000
    149      -9.1291      2.00000
    150      -9.1194      2.00000
    151      -8.8506      2.00000
    152      -8.8230      2.00000
    153      -8.6811      2.00000
    154      -8.6397      2.00000
    155      -8.6200      2.00000
    156      -8.5619      2.00000
    157      -8.5489      2.00000
    158      -8.5472      2.00000
    159      -8.4629      2.00000
    160      -8.3618      2.00000
    161      -8.2959      2.00000
    162      -8.2518      2.00000
    163      -8.2452      2.00000
    164      -8.2331      2.00000
    165      -8.1567      2.00000
    166      -8.1004      2.00000
    167      -8.0944      2.00000
    168      -8.0070      2.00000
    169      -7.9461      2.00000
    170      -7.9368      2.00000
    171      -7.9289      2.00000
    172      -7.8595      2.00000
    173      -7.8523      2.00000
    174      -7.8458      2.00000
    175      -7.8372      2.00000
    176      -7.8274      2.00000
    177      -7.7614      2.00000
    178      -7.7476      2.00000
    179      -7.7193      2.00000
    180      -7.6987      2.00000
    181      -7.6678      2.00000
    182      -7.6597      2.00000
    183      -7.5903      2.00000
    184      -7.4766      2.00000
    185      -7.4337      2.00000
    186      -7.4023      2.00000
    187      -7.3890      2.00000
    188      -7.3320      2.00000
    189      -7.2962      2.00000
    190      -7.2935      2.00000
    191      -7.2553      2.00000
    192      -7.2282      2.00000
    193      -7.2265      2.00000
    194      -7.1683      2.00000
    195      -7.1626      2.00000
    196      -7.1485      2.00000
    197      -7.0967      2.00000
    198      -7.0936      2.00000
    199      -7.0692      2.00000
    200      -6.8511      2.00000
    201      -6.7452      2.00000
    202      -6.7252      2.00000
    203      -6.6941      2.00000
    204      -6.5549      2.00000
    205      -6.5353      2.00000
    206      -6.4865      2.00000
    207      -6.4723      2.00000
    208      -6.3639      2.00000
    209      -6.3236      2.00000
    210      -6.2681      2.00000
    211      -6.2581      2.00000
    212      -6.1839      2.00000
    213      -6.1835      2.00000
    214      -6.0658      2.00000
    215      -6.0248      2.00000
    216      -5.9917      2.00000
    217      -5.9915      2.00000
    218      -5.8847      2.00000
    219      -5.8740      2.00000
    220      -5.7483      2.00000
    221      -5.7319      2.00000
    222      -5.6557      2.00000
    223      -5.6187      2.00000
    224      -5.6036      2.00000
    225      -5.5324      2.00000
    226      -5.4060      2.00000
    227      -5.3776      2.00000
    228      -5.2540      2.00000
    229      -5.1765      2.00000
    230      -5.0963      2.00000
    231      -5.0751      2.00000
    232      -5.0364      2.00000
    233      -5.0257      2.00000
    234      -4.9900      2.00000
    235      -4.9418      2.00000
    236      -4.9290      2.00000
    237      -4.8885      2.00000
    238      -4.8602      2.00000
    239      -4.7478      2.00000
    240      -4.6166      2.00000
    241      -4.5536      2.00000
    242      -4.5419      2.00000
    243      -4.5330      2.00000
    244      -4.4759      2.00000
    245      -4.3795      2.00000
    246      -4.3505      2.00000
    247      -4.3364      2.00000
    248      -4.3149      2.00000
    249      -4.3142      2.00000
    250      -4.2733      2.00000
    251      -4.2454      2.00000
    252      -4.2285      2.00000
    253      -4.1711      2.00000
    254      -4.1641      2.00000
    255      -4.1422      2.00000
    256      -4.1107      2.00000
    257      -4.0913      2.00000
    258      -4.0739      2.00000
    259      -4.0300      2.00000
    260      -3.9911      2.00000
    261      -3.9781      2.00000
    262      -3.9734      2.00000
    263      -3.8561      2.00000
    264      -3.8460      2.00000
    265      -3.7950      2.00000
    266      -3.7863      2.00000
    267      -3.7720      2.00000
    268      -3.6651      2.00000
    269      -2.5209      2.00000
    270      -2.4657      2.00000
    271      -2.3408      2.00000
    272      -2.3324      2.00000
    273      -2.2715      2.00000
    274      -2.2636      2.00000
    275      -2.2384      1.99998
    276      -2.2226      1.99988
    277      -2.1816      1.99290
    278      -2.1634      1.97049
    279      -2.1259      1.73583
    280      -2.1045      1.39122
    281      -2.0132      0.03829
    282      -0.9182      0.00000
    283      -0.6589      0.00000
    284      -0.2215      0.00000
    285      -0.2117      0.00000
    286       0.1034      0.00000
    287       0.7350      0.00000
    288       0.8935      0.00000
    289       0.9452      0.00000
    290       1.0555      0.00000
    291       1.1900      0.00000
    292       1.2123      0.00000
    293       1.5909      0.00000
    294       1.6146      0.00000
    295       1.7272      0.00000
    296       1.7788      0.00000
    297       1.8392      0.00000
    298       1.8881      0.00000
    299       1.9925      0.00000
    300       2.0855      0.00000
    301       2.2196      0.00000
    302       2.2803      0.00000
    303       2.3024      0.00000
    304       2.4220      0.00000
    305       2.4394      0.00000
    306       2.5324      0.00000
    307       2.5902      0.00000
    308       2.6004      0.00000
    309       2.6745      0.00000
    310       2.7089      0.00000
    311       2.8094      0.00000
    312       2.8199      0.00000
    313       2.8449      0.00000
    314       2.8572      0.00000
    315       2.9219      0.00000
    316       2.9593      0.00000
    317       3.0368      0.00000
    318       3.0434      0.00000
    319       3.0897      0.00000
    320       3.1460      0.00000
    321       3.1519      0.00000
    322       3.1947      0.00000
    323       3.2139      0.00000
    324       3.2470      0.00000
    325       3.3231      0.00000
    326       3.3339      0.00000
    327       3.3457      0.00000
    328       3.4269      0.00000
    329       3.4274      0.00000
    330       3.4636      0.00000
    331       3.4869      0.00000
    332       3.5153      0.00000
    333       3.5701      0.00000
    334       3.6030      0.00000
    335       3.6259      0.00000
    336       3.6692      0.00000
    337       3.6904      0.00000
    338       3.7243      0.00000
    339       3.8251      0.00000
    340       3.8390      0.00000
    341       3.8590      0.00000
    342       3.9239      0.00000
    343       3.9513      0.00000
    344       3.9840      0.00000
    345       3.9942      0.00000
    346       4.0009      0.00000
    347       4.0365      0.00000
    348       4.0551      0.00000
    349       4.1077      0.00000
    350       4.1118      0.00000
    351       4.1634      0.00000
    352       4.2162      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.644  -0.315   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.315  -1.852   0.000  -0.002   0.005   0.000  -0.002   0.005
  0.000   0.000 -17.285   0.000   0.000 -17.020   0.000   0.000
 -0.002  -0.002   0.000 -17.302  -0.004   0.000 -17.036  -0.004
  0.003   0.005   0.000  -0.004 -17.306   0.000  -0.004 -17.040
  0.000   0.000 -17.020   0.000   0.000 -16.752   0.000   0.000
 -0.002  -0.002   0.000 -17.036  -0.004   0.000 -16.767  -0.004
  0.003   0.005   0.000  -0.004 -17.040   0.000  -0.004 -16.771
  0.000   0.000   0.004   0.000   0.000   0.004   0.000   0.000
  0.000   0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.002
 -0.003  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.008  -0.002  -0.000   0.000   0.005  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.040   0.071   0.000   0.040  -0.072   0.000   0.000   0.002   0.002   0.006
 -0.006   0.199   0.000   0.075  -0.166   0.000  -0.053   0.125   0.000   0.000  -0.009  -0.014  -0.019
  0.000   0.000   4.106   0.000   0.000  -1.966   0.000   0.000  -0.070   0.070   0.000   0.000   0.000
 -0.040   0.075   0.000   2.790  -0.486   0.000  -0.847   0.433   0.000   0.000  -0.008  -0.018  -0.043
  0.071  -0.166   0.000  -0.486   2.498   0.000   0.433  -0.604   0.000   0.000   0.027  -0.012   0.005
  0.000   0.000  -1.966   0.000   0.000   1.842   0.000   0.000   0.056  -0.058   0.000   0.000   0.000
  0.040  -0.053   0.000  -0.847   0.433   0.000   0.913  -0.381   0.000   0.000   0.012   0.010   0.037
 -0.072   0.125   0.000   0.433  -0.604   0.000  -0.381   0.717   0.000   0.000  -0.020   0.013  -0.012
  0.000   0.000  -0.070   0.000   0.000   0.056   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.070   0.000   0.000  -0.058   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.008   0.027   0.000   0.012  -0.020   0.000   0.000   0.002  -0.001   0.002
  0.002  -0.014   0.000  -0.018  -0.012   0.000   0.010   0.013   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.019   0.000  -0.043   0.005   0.000   0.037  -0.012   0.000   0.000   0.002   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196285
  Edisp (eV):   -8.23844

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89299.64517 87679.42908-99728.04235    -0.00000    -0.00000    49.56572
  Hartree 98349.18587 97485.49751-86295.20512    -0.00000    -0.00000   115.32540
  E(xc)   -2500.21113 -2504.36543 -2504.49087    -0.00000    -0.00000     0.17648
  Local  ************************178293.50035    -0.00000     0.00000  -175.37269
  n-local  -661.19623  -677.03262  -678.69823    -0.00000     0.00000    -4.98687
  augment   148.65120   160.23695   162.13891     0.00000     0.00000    -0.63283
  Kinetic 10089.70911 10298.70501 10281.07555    -0.00000    -0.00000    12.24050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.56955    -9.38091    -7.09741    -0.00000     0.00000     0.19250
  -------------------------------------------------------------------------------------
  Total      -3.99067     1.10609    -8.17126     0.00000     0.00000    -3.49180
  in kB      -1.73531     0.48097    -3.55321     0.00000     0.00000    -1.51838
  external pressure =       -1.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.147E+03 0.225E-11 0.848E+03   -.145E+03 0.307E-14 -.849E+03   -.177E+01 0.000E+00 0.940E+00   0.632E-02 -.548E-12 0.290E-01
   -.145E+03 -.170E-11 -.404E+02   0.145E+03 -.213E-13 0.368E+02   0.339E+00 0.000E+00 0.333E+01   -.215E-01 0.579E-12 0.111E+00
   0.660E+02 -.491E+02 0.153E+03   -.662E+02 0.489E+02 -.156E+03   0.550E-01 0.290E+00 0.295E+01   -.884E-03 -.211E-01 0.102E+00
   0.660E+02 0.491E+02 0.153E+03   -.662E+02 -.489E+02 -.156E+03   0.550E-01 -.290E+00 0.295E+01   -.884E-03 0.211E-01 0.102E+00
   -.104E+03 -.382E-12 0.354E+02   0.105E+03 -.213E-13 -.367E+02   -.553E+00 0.000E+00 0.131E+01   0.153E-01 0.373E-12 0.614E-01
   0.156E+03 0.991E-13 0.106E+04   -.153E+03 -.888E-15 -.106E+04   -.307E+01 0.000E+00 0.681E+00   -.845E-01 0.307E-12 -.145E-01
   -.660E+02 -.960E+02 0.876E+03   0.668E+02 0.961E+02 -.878E+03   -.717E+00 -.127E+00 0.195E+01   -.288E-01 0.581E-01 0.251E-01
   -.660E+02 0.960E+02 0.876E+03   0.668E+02 -.961E+02 -.878E+03   -.717E+00 0.127E+00 0.195E+01   -.288E-01 -.581E-01 0.251E-01
   -.128E+01 -.107E+02 0.885E+02   0.686E+00 0.102E+02 -.903E+02   0.607E+00 0.390E+00 0.144E+01   0.177E-02 -.521E-02 0.124E-01
   -.128E+01 0.107E+02 0.885E+02   0.686E+00 -.102E+02 -.903E+02   0.607E+00 -.390E+00 0.144E+01   0.177E-02 0.521E-02 0.124E-01
   0.801E+01 0.590E+01 -.208E+03   -.896E+01 -.510E+01 0.208E+03   0.109E+01 -.751E+00 0.788E+00   0.375E-02 -.182E-01 0.170E-01
   0.801E+01 -.590E+01 -.208E+03   -.896E+01 0.510E+01 0.208E+03   0.109E+01 0.751E+00 0.788E+00   0.375E-02 0.182E-01 0.170E-01
   0.332E+01 -.306E-12 -.211E+03   -.295E+01 -.205E-14 0.210E+03   -.275E+00 0.000E+00 0.328E+00   -.272E-02 -.167E-12 0.879E-02
   0.229E+02 -.148E-12 -.275E+03   -.229E+02 0.482E-14 0.273E+03   -.453E-01 0.000E+00 0.218E+01   -.106E-01 0.928E-13 0.271E-01
   0.451E+01 -.228E+02 -.172E+03   -.299E+01 0.220E+02 0.172E+03   -.156E+01 0.701E+00 0.192E+00   -.236E-02 -.108E-01 0.155E-01
   0.451E+01 0.228E+02 -.172E+03   -.299E+01 -.220E+02 0.172E+03   -.156E+01 -.701E+00 0.192E+00   -.236E-02 0.108E-01 0.155E-01
   0.332E+01 0.314E+02 -.329E+03   -.456E+00 -.318E+02 0.322E+03   -.261E+01 0.492E+00 0.715E+01   -.357E-03 -.174E-01 0.466E-01
   0.332E+01 -.314E+02 -.329E+03   -.456E+00 0.318E+02 0.322E+03   -.261E+01 -.492E+00 0.715E+01   -.357E-03 0.174E-01 0.466E-01
   0.253E+02 -.396E+00 -.383E+03   -.241E+02 0.301E+01 0.382E+03   -.103E+01 -.225E+01 0.741E+00   -.555E-02 -.485E-01 0.787E-01
   0.253E+02 0.396E+00 -.383E+03   -.241E+02 -.301E+01 0.382E+03   -.103E+01 0.225E+01 0.741E+00   -.555E-02 0.485E-01 0.787E-01
   0.177E+02 0.226E+01 0.720E+03   -.179E+02 -.119E+01 -.724E+03   0.360E+00 -.814E+00 0.404E+01   -.684E-03 0.205E-01 0.348E-02
   0.177E+02 -.226E+01 0.720E+03   -.179E+02 0.119E+01 -.724E+03   0.360E+00 0.814E+00 0.404E+01   -.684E-03 -.205E-01 0.348E-02
   -.189E+02 0.386E+02 0.674E+03   0.189E+02 -.375E+02 -.678E+03   0.426E+00 -.122E+01 0.310E+01   -.127E-01 0.332E-02 0.450E-01
   -.189E+02 -.386E+02 0.674E+03   0.189E+02 0.375E+02 -.678E+03   0.426E+00 0.122E+01 0.310E+01   -.127E-01 -.332E-02 0.450E-01
   0.111E+03 0.245E-11 -.617E+01   -.112E+03 0.287E-13 0.579E+01   -.218E-01 0.000E+00 0.278E+00   0.255E-03 -.592E-13 0.875E-01
   -.295E+02 0.860E-11 -.787E+03   0.297E+02 -.735E-14 0.787E+03   -.196E+00 0.000E+00 -.428E+00   0.245E-01 0.275E-12 0.471E-01
   -.201E+02 -.858E+02 -.193E+03   0.204E+02 0.858E+02 0.191E+03   -.183E+00 0.154E+00 0.143E+01   0.257E-02 -.125E-01 0.632E-01
   -.201E+02 0.858E+02 -.193E+03   0.204E+02 -.858E+02 0.191E+03   -.183E+00 -.154E+00 0.143E+01   0.257E-02 0.125E-01 0.632E-01
   0.489E+02 -.130E-12 0.183E+03   -.479E+02 -.178E-14 -.188E+03   -.102E+01 0.000E+00 0.423E+01   0.151E-01 -.536E-12 0.750E-01
   0.328E+02 0.281E-11 0.681E+03   -.335E+02 -.151E-13 -.683E+03   0.639E+00 0.000E+00 0.180E+01   -.707E-02 0.155E-12 0.232E-01
   -.385E+01 -.550E+02 0.303E+03   0.336E+01 0.548E+02 -.304E+03   0.501E+00 0.106E+00 0.102E+01   -.659E-02 0.213E-01 0.666E-01
   -.385E+01 0.550E+02 0.303E+03   0.336E+01 -.548E+02 -.304E+03   0.501E+00 -.106E+00 0.102E+01   -.659E-02 -.213E-01 0.666E-01
   0.832E+01 -.167E+03 -.883E+03   -.853E+01 0.190E+03 0.921E+03   0.182E+00 -.221E+02 -.382E+02   -.190E-01 -.723E-01 0.582E-01
   0.832E+01 0.167E+03 -.883E+03   -.853E+01 -.190E+03 0.921E+03   0.182E+00 0.221E+02 -.382E+02   -.190E-01 0.723E-01 0.582E-01
   -.550E+02 0.270E+03 -.590E+03   0.582E+02 -.304E+03 0.610E+03   -.316E+01 0.344E+02 -.194E+02   0.100E-01 -.347E-01 0.568E-01
   -.550E+02 -.270E+03 -.590E+03   0.582E+02 0.304E+03 0.610E+03   -.316E+01 -.344E+02 -.194E+02   0.100E-01 0.347E-01 0.568E-01
   0.236E+03 0.253E+02 -.231E+03   -.275E+03 -.245E+02 0.215E+03   0.392E+02 -.678E+00 0.154E+02   -.504E-02 -.247E-01 0.525E-01
   0.236E+03 -.253E+02 -.231E+03   -.275E+03 0.245E+02 0.215E+03   0.392E+02 0.678E+00 0.154E+02   -.504E-02 0.247E-01 0.525E-01
   -.476E+02 -.173E+03 -.626E+03   0.564E+02 0.196E+03 0.645E+03   -.894E+01 -.225E+02 -.194E+02   -.982E-02 -.190E-01 0.352E-01
   -.476E+02 0.173E+03 -.626E+03   0.564E+02 -.196E+03 0.645E+03   -.894E+01 0.225E+02 -.194E+02   -.982E-02 0.190E-01 0.352E-01
   -.785E+02 0.208E+03 -.494E+03   0.933E+02 -.245E+03 0.497E+03   -.148E+02 0.365E+02 -.258E+01   -.357E-01 -.390E-01 0.108E+00
   -.785E+02 -.208E+03 -.494E+03   0.933E+02 0.245E+03 0.497E+03   -.148E+02 -.365E+02 -.258E+01   -.357E-01 0.390E-01 0.108E+00
   0.259E+03 0.114E+02 -.212E+03   -.299E+03 -.152E+02 0.189E+03   0.401E+02 0.375E+01 0.232E+02   0.464E-02 -.371E-01 0.796E-01
   0.259E+03 -.114E+02 -.212E+03   -.299E+03 0.152E+02 0.189E+03   0.401E+02 -.375E+01 0.232E+02   0.464E-02 0.371E-01 0.796E-01
   -.143E+03 -.285E+02 0.794E+02   0.170E+03 0.350E+02 -.125E+03   -.269E+02 -.650E+01 0.459E+02   0.113E-01 -.386E-02 0.479E-01
   -.143E+03 0.285E+02 0.794E+02   0.170E+03 -.350E+02 -.125E+03   -.269E+02 0.650E+01 0.459E+02   0.113E-01 0.386E-02 0.479E-01
   -.165E+03 -.699E+02 -.226E+02   0.194E+03 0.835E+02 -.152E+02   -.284E+02 -.137E+02 0.378E+02   -.706E-02 -.268E-01 0.781E-01
   -.165E+03 0.699E+02 -.226E+02   0.194E+03 -.835E+02 -.152E+02   -.284E+02 0.137E+02 0.378E+02   -.706E-02 0.268E-01 0.781E-01
   0.104E+03 0.159E-12 -.535E+03   -.801E+02 0.144E-13 0.550E+03   -.246E+02 0.000E+00 -.155E+02   0.589E-01 0.235E-12 0.163E+00
   0.295E+02 0.702E+02 0.554E+01   -.281E+02 -.314E+02 0.270E+01   -.137E+01 -.388E+02 -.819E+01   0.648E-02 -.187E-01 0.460E-01
   0.295E+02 -.702E+02 0.554E+01   -.281E+02 0.314E+02 0.270E+01   -.137E+01 0.388E+02 -.819E+01   0.648E-02 0.187E-01 0.460E-01
   -.928E+02 -.568E+02 -.740E+03   0.108E+03 0.450E+02 0.769E+03   -.157E+02 0.119E+02 -.290E+02   0.908E-03 -.282E-01 0.255E-01
   -.928E+02 0.568E+02 -.740E+03   0.108E+03 -.450E+02 0.769E+03   -.157E+02 -.119E+02 -.290E+02   0.908E-03 0.282E-01 0.255E-01
   -.106E+03 0.162E+02 -.658E+03   0.104E+03 0.189E+02 0.665E+03   0.290E+01 -.353E+02 -.705E+01   -.176E-01 -.330E-01 0.498E-01
   -.106E+03 -.162E+02 -.658E+03   0.104E+03 -.189E+02 0.665E+03   0.290E+01 0.353E+02 -.705E+01   -.176E-01 0.330E-01 0.498E-01
   -.336E+02 0.306E+02 0.133E+03   0.292E+02 -.167E+02 -.169E+03   0.441E+01 -.140E+02 0.370E+02   0.353E-02 -.111E-01 0.446E-01
   -.336E+02 -.306E+02 0.133E+03   0.292E+02 0.167E+02 -.169E+03   0.441E+01 0.140E+02 0.370E+02   0.353E-02 0.111E-01 0.446E-01
   -.511E+01 0.173E-11 0.506E+03   -.101E+02 0.251E-13 -.548E+03   0.151E+02 0.000E+00 0.420E+02   -.119E-01 -.374E-12 0.326E-01
   -.393E+02 -.259E+03 0.854E+03   0.431E+02 0.302E+03 -.872E+03   -.388E+01 -.437E+02 0.181E+02   0.109E-02 0.644E-01 -.126E-01
   -.393E+02 0.259E+03 0.854E+03   0.431E+02 -.302E+03 -.872E+03   -.388E+01 0.437E+02 0.181E+02   0.109E-02 -.644E-01 -.126E-01
   -.152E+02 0.317E+03 0.693E+03   0.170E+02 -.360E+03 -.693E+03   -.179E+01 0.433E+02 -.388E-01   0.189E-01 0.235E-01 -.123E-02
   -.152E+02 -.317E+03 0.693E+03   0.170E+02 0.360E+03 -.693E+03   -.179E+01 -.433E+02 -.388E-01   0.189E-01 -.235E-01 -.123E-02
   -.202E+03 -.934E+02 0.980E+03   0.237E+03 0.108E+03 -.101E+04   -.349E+02 -.144E+02 0.306E+02   -.156E-01 0.135E-01 -.606E-02
   -.202E+03 0.934E+02 0.980E+03   0.237E+03 -.108E+03 -.101E+04   -.349E+02 0.144E+02 0.306E+02   -.156E-01 -.135E-01 -.606E-02
   0.260E+03 -.462E+02 0.892E+03   -.303E+03 0.559E+02 -.914E+03   0.434E+02 -.983E+01 0.214E+02   0.196E-01 0.165E-01 -.472E-02
   0.260E+03 0.462E+02 0.892E+03   -.303E+03 -.559E+02 -.914E+03   0.434E+02 0.983E+01 0.214E+02   0.196E-01 -.165E-01 -.472E-02
   0.329E+02 0.164E+03 0.984E+03   -.430E+02 -.191E+03 -.102E+04   0.102E+02 0.273E+02 0.365E+02   -.252E-01 -.186E-01 -.389E-01
   0.329E+02 -.164E+03 0.984E+03   -.430E+02 0.191E+03 -.102E+04   0.102E+02 -.273E+02 0.365E+02   -.252E-01 0.186E-01 -.389E-01
   -.225E+03 0.153E+03 0.581E+03   0.261E+03 -.165E+03 -.573E+03   -.371E+02 0.130E+02 -.812E+01   0.408E-01 -.123E-01 0.448E-01
   -.225E+03 -.153E+03 0.581E+03   0.261E+03 0.165E+03 -.573E+03   -.371E+02 -.130E+02 -.812E+01   0.408E-01 0.123E-01 0.448E-01
   -.978E+01 -.177E+03 0.258E+03   0.132E+02 0.198E+03 -.228E+03   -.349E+01 -.213E+02 -.307E+02   0.667E-02 0.151E-01 0.240E-01
   -.978E+01 0.177E+03 0.258E+03   0.132E+02 -.198E+03 -.228E+03   -.349E+01 0.213E+02 -.307E+02   0.667E-02 -.151E-01 0.240E-01
   0.158E+03 0.932E+02 0.305E+03   -.181E+03 -.984E+02 -.277E+03   0.235E+02 0.532E+01 -.283E+02   -.533E-01 0.574E-02 0.747E-01
   0.158E+03 -.932E+02 0.305E+03   -.181E+03 0.984E+02 -.277E+03   0.235E+02 -.532E+01 -.283E+02   -.533E-01 -.574E-02 0.747E-01
   0.148E+02 0.807E-12 -.820E+03   -.381E+02 0.784E-14 0.794E+03   0.234E+02 0.000E+00 0.258E+02   -.106E+00 0.273E-12 0.175E-01
   0.425E+02 -.191E-11 -.820E+03   -.134E+02 0.167E-13 0.826E+03   -.291E+02 0.000E+00 -.631E+01   -.140E-02 -.773E-12 0.207E-01
   -.493E+02 0.740E-12 -.826E+03   0.243E+02 -.170E-13 0.798E+03   0.251E+02 0.000E+00 0.284E+02   -.176E-01 -.429E-12 0.147E-01
   -.290E+02 0.582E+02 0.245E+03   0.146E+02 -.439E+02 -.214E+03   0.141E+02 -.145E+02 -.316E+02   -.129E-03 0.448E-02 0.278E-01
   -.290E+02 -.582E+02 0.245E+03   0.146E+02 0.439E+02 -.214E+03   0.141E+02 0.145E+02 -.316E+02   -.129E-03 -.448E-02 0.278E-01
   0.349E+02 0.370E+02 -.790E+03   -.235E+02 -.565E+02 0.763E+03   -.115E+02 0.196E+02 0.270E+02   -.944E-02 -.264E-01 0.137E-01
   0.349E+02 -.370E+02 -.790E+03   -.235E+02 0.565E+02 0.763E+03   -.115E+02 -.196E+02 0.270E+02   -.944E-02 0.264E-01 0.137E-01
   0.311E+02 -.373E+02 -.821E+03   -.236E+02 0.720E+02 0.818E+03   -.736E+01 -.345E+02 0.311E+01   0.512E-01 -.106E+00 0.119E-01
   0.311E+02 0.373E+02 -.821E+03   -.236E+02 -.720E+02 0.818E+03   -.736E+01 0.345E+02 0.311E+01   0.512E-01 0.106E+00 0.119E-01
   -.892E+01 0.501E+02 0.301E+03   0.789E+01 -.257E+02 -.276E+03   0.119E+01 -.243E+02 -.256E+02   0.334E-01 0.130E-03 0.527E-01
   -.892E+01 -.501E+02 0.301E+03   0.789E+01 0.257E+02 -.276E+03   0.119E+01 0.243E+02 -.256E+02   0.334E-01 -.130E-03 0.527E-01
   0.531E+02 -.906E-12 -.328E+03   -.207E+02 -.547E-13 0.308E+03   -.323E+02 0.000E+00 0.200E+02   0.903E-02 -.821E-12 0.541E-01
   0.251E+02 0.805E-13 0.877E+01   -.250E+02 -.259E-14 -.155E+02   -.274E+00 0.000E+00 0.675E+01   0.381E-02 0.144E-13 0.208E-01
   0.836E+02 0.124E-13 -.106E+03   -.908E+02 0.179E-14 0.108E+03   0.742E+01 0.000E+00 -.240E+01   0.136E-01 0.270E-13 0.164E-01
   0.523E+02 0.419E+02 0.401E+02   -.581E+02 -.446E+02 -.429E+02   0.579E+01 0.266E+01 0.286E+01   0.798E-03 -.304E-02 0.843E-02
   0.523E+02 -.419E+02 0.401E+02   -.581E+02 0.446E+02 -.429E+02   0.579E+01 -.266E+01 0.286E+01   0.798E-03 0.304E-02 0.843E-02
   -.345E+02 0.834E+02 -.271E+02   0.393E+02 -.897E+02 0.291E+02   -.489E+01 0.633E+01 -.206E+01   0.288E-03 -.226E-02 0.855E-02
   -.345E+02 -.834E+02 -.271E+02   0.393E+02 0.897E+02 0.291E+02   -.489E+01 -.633E+01 -.206E+01   0.288E-03 0.226E-02 0.855E-02
   -.428E+02 -.300E+02 -.491E+02   0.463E+02 0.313E+02 0.450E+02   -.350E+01 -.119E+01 0.420E+01   0.101E-02 -.382E-02 0.491E-02
   -.428E+02 0.300E+02 -.491E+02   0.463E+02 -.313E+02 0.450E+02   -.350E+01 0.119E+01 0.420E+01   0.101E-02 0.382E-02 0.491E-02
   0.298E+02 -.450E+02 -.988E+02   -.364E+02 0.486E+02 0.973E+02   0.661E+01 -.365E+01 0.150E+01   0.422E-03 -.375E-02 0.413E-02
   0.298E+02 0.450E+02 -.988E+02   -.364E+02 -.486E+02 0.973E+02   0.661E+01 0.365E+01 0.150E+01   0.422E-03 0.375E-02 0.413E-02
   -.758E+02 0.445E+02 -.976E+02   0.828E+02 -.484E+02 0.976E+02   -.701E+01 0.404E+01 -.139E-01   -.146E-02 -.452E-02 0.750E-02
   -.758E+02 -.445E+02 -.976E+02   0.828E+02 0.484E+02 0.976E+02   -.701E+01 -.404E+01 -.139E-01   -.146E-02 0.452E-02 0.750E-02
   0.219E+02 0.579E+02 -.102E+03   -.276E+02 -.634E+02 0.101E+03   0.578E+01 0.558E+01 0.677E+00   -.513E-02 -.565E-02 0.930E-02
   0.219E+02 -.579E+02 -.102E+03   -.276E+02 0.634E+02 0.101E+03   0.578E+01 -.558E+01 0.677E+00   -.513E-02 0.565E-02 0.930E-02
   0.809E+00 0.774E+02 -.981E-01   -.592E+00 -.850E+02 0.169E+01   -.154E+00 0.763E+01 -.161E+01   0.343E-03 -.258E-02 0.867E-02
   0.809E+00 -.774E+02 -.981E-01   -.592E+00 0.850E+02 0.169E+01   -.154E+00 -.763E+01 -.161E+01   0.343E-03 0.258E-02 0.867E-02
   -.205E+02 -.351E+02 -.596E+02   0.226E+02 0.393E+02 0.665E+02   -.194E+01 -.417E+01 -.697E+01   0.319E-03 -.269E-02 0.948E-02
   -.205E+02 0.351E+02 -.596E+02   0.226E+02 -.393E+02 0.665E+02   -.194E+01 0.417E+01 -.697E+01   0.319E-03 0.269E-02 0.948E-02
   0.416E+02 -.204E-13 -.929E+01   -.462E+02 0.567E-14 0.161E+02   0.452E+01 0.000E+00 -.680E+01   -.248E-03 -.386E-13 0.660E-02
   -.742E+02 -.563E-12 0.527E+02   0.820E+02 -.626E-14 -.505E+02   -.785E+01 0.000E+00 -.218E+01   -.283E-03 -.184E-13 0.597E-02
   0.928E+01 -.648E-12 -.220E+03   -.103E+02 0.222E-14 0.229E+03   0.936E+00 0.000E+00 -.826E+01   -.137E-01 0.174E-13 -.102E-01
   -.732E+02 -.513E-13 -.121E+03   0.803E+02 0.484E-14 0.120E+03   -.713E+01 0.000E+00 0.140E+01   -.981E-02 0.426E-13 0.266E-02
   0.378E+02 -.425E-12 -.154E+03   -.391E+02 0.390E-15 0.162E+03   0.138E+01 0.000E+00 -.813E+01   0.908E-03 -.133E-12 0.581E-02
   0.100E+02 0.637E-13 -.218E+03   -.121E+02 0.562E-15 0.226E+03   0.193E+01 0.000E+00 -.820E+01   -.173E-02 -.769E-13 0.119E-02
   0.100E+03 -.283E-13 -.144E+03   -.109E+03 0.409E-15 0.145E+03   0.830E+01 0.000E+00 -.935E+00   0.896E-03 -.107E-12 0.269E-02
   -.956E+02 0.237E-12 -.132E+03   0.104E+03 -.256E-14 0.131E+03   -.844E+01 0.000E+00 0.820E+00   0.595E-03 -.675E-13 0.222E-02
   -.555E+02 -.393E+01 0.775E+02   0.624E+02 0.537E+01 -.808E+02   -.684E+01 -.171E+01 0.316E+01   -.396E-02 0.769E-03 0.773E-02
   -.555E+02 0.393E+01 0.775E+02   0.624E+02 -.537E+01 -.808E+02   -.684E+01 0.171E+01 0.316E+01   -.396E-02 -.769E-03 0.773E-02
   0.135E+02 0.637E+02 0.102E+03   -.157E+02 -.693E+02 -.105E+03   0.241E+01 0.586E+01 0.365E+01   -.707E-03 -.300E-03 0.558E-02
   0.135E+02 -.637E+02 0.102E+03   -.157E+02 0.693E+02 -.105E+03   0.241E+01 -.586E+01 0.365E+01   -.707E-03 0.300E-03 0.558E-02
   0.333E+02 0.216E+02 -.217E+03   -.363E+02 -.240E+02 0.225E+03   0.290E+01 0.214E+01 -.765E+01   -.104E-02 -.471E-02 0.915E-03
   0.333E+02 -.216E+02 -.217E+03   -.363E+02 0.240E+02 0.225E+03   0.290E+01 -.214E+01 -.765E+01   -.104E-02 0.471E-02 0.915E-03
   0.726E+00 -.501E+02 -.133E+03   0.559E+00 0.574E+02 0.133E+03   -.123E+01 -.716E+01 -.598E-01   -.934E-03 -.356E-02 0.321E-02
   0.726E+00 0.501E+02 -.133E+03   0.559E+00 -.574E+02 0.133E+03   -.123E+01 0.716E+01 -.598E-01   -.934E-03 0.356E-02 0.321E-02
   0.732E+02 0.333E+02 -.148E+03   -.806E+02 -.371E+02 0.149E+03   0.726E+01 0.366E+01 -.138E+01   0.117E-01 -.855E-02 0.560E-03
   0.732E+02 -.333E+02 -.148E+03   -.806E+02 0.371E+02 0.149E+03   0.726E+01 -.366E+01 -.138E+01   0.117E-01 0.855E-02 0.560E-03
   -.469E+02 0.535E+02 -.156E+03   0.519E+02 -.586E+02 0.158E+03   -.515E+01 0.523E+01 -.134E+01   0.772E-02 -.167E-01 0.471E-03
   -.469E+02 -.535E+02 -.156E+03   0.519E+02 0.586E+02 0.158E+03   -.515E+01 -.523E+01 -.134E+01   0.772E-02 0.167E-01 0.471E-03
   -.260E+02 0.804E+02 0.688E+02   0.294E+02 -.877E+02 -.696E+02   -.339E+01 0.727E+01 0.651E+00   0.392E-02 -.549E-03 0.680E-02
   -.260E+02 -.804E+02 0.688E+02   0.294E+02 0.877E+02 -.696E+02   -.339E+01 -.727E+01 0.651E+00   0.392E-02 0.549E-03 0.680E-02
   0.208E+02 0.113E+02 0.124E+03   -.253E+02 -.110E+02 -.130E+03   0.426E+01 -.294E+00 0.557E+01   0.822E-02 0.815E-03 0.807E-02
   0.208E+02 -.113E+02 0.124E+03   -.253E+02 0.110E+02 -.130E+03   0.426E+01 0.294E+00 0.557E+01   0.822E-02 -.815E-03 0.807E-02
   0.103E+02 0.113E-12 -.338E+02   -.116E+02 -.117E-14 0.379E+02   0.130E+01 0.000E+00 -.425E+01   0.920E-03 -.105E-12 0.811E-02
   0.740E+02 -.266E-13 -.146E+02   -.812E+02 -.583E-15 0.110E+02   0.710E+01 0.000E+00 0.352E+01   -.690E-03 -.127E-12 0.717E-02
 -----------------------------------------------------------------------------------------------
   0.639E+02 0.760E-10 -.232E+03   -.583E-12 -.197E-12 -.199E-11   -.637E+02 0.000E+00 0.228E+03   -.175E+00 0.237E-11 0.370E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.13659      8.02780      1.24730         0.138924      0.000000      0.029258
      4.80623      8.02780      5.52469        -0.065168      0.000000     -0.008231
      5.41169     13.02954      4.11195        -0.067588      0.015582      0.013675
      5.41169      3.02606      4.11195        -0.067588     -0.015582      0.013675
      0.75414      0.00000      5.07842         0.170107      0.000000      0.098050
      2.76773      0.00000      0.30093        -0.004841      0.000000     -0.007352
      2.74521      5.47017      1.38664        -0.019537      0.050414     -0.045823
      2.74521     10.58543      1.38664        -0.019537     -0.050414     -0.045823
      9.34815     11.90387      3.00574         0.030504     -0.016117     -0.218991
      9.34815      4.15173      3.00574         0.030504      0.016117     -0.218991
      1.13388     11.86124      8.61408         0.075959     -0.003498      0.059252
      1.13388      4.19436      8.61408         0.075959      0.003498      0.059252
      7.90540      0.00000      9.01184         0.031616      0.000000     -0.071124
      3.24520      8.02780      9.24041        -0.101049      0.000000      0.060718
      5.61369     12.35355      8.23635        -0.024015     -0.121824     -0.092568
      5.61369      3.70205      8.23635        -0.024015      0.121824     -0.092568
      8.39181     13.28843      7.26462         0.233644      0.097727      0.042136
      8.39181      2.76717      7.26462         0.233644     -0.097727      0.042136
      3.57638     10.80356      7.70544         0.193742      0.274005     -0.391817
      3.57638      5.25204      7.70544         0.193742     -0.274005     -0.391817
      9.16091      5.39795      0.59327         0.128386      0.294513      0.331519
      9.16091     10.65765      0.59327         0.128386     -0.294513      0.331519
      4.74375      2.86744      0.82024         0.457678     -0.062178     -0.352505
      4.74375     13.18816      0.82024         0.457678      0.062178     -0.352505
      1.60898      8.02780      5.31953        -0.102187      0.000000      0.007909
      8.12405      8.02780      9.73476         0.049158      0.000000      0.019985
      3.12332     14.16443      6.49887         0.086107      0.018015      0.069456
      3.12332      1.89117      6.49887         0.086107     -0.018015      0.069456
      6.73345      0.00000      4.75768         0.100916      0.000000      0.056029
      0.09972      0.00000      2.09709        -0.019719      0.000000      0.226040
      5.52602      6.09454      3.40184        -0.006598     -0.021560      0.086921
      5.52602      9.96106      3.40184        -0.006598      0.021560      0.086921
      3.67523     11.63787      8.96234        -0.013474      0.018497     -0.013395
      3.67523      4.41773      8.96234        -0.013474     -0.018497     -0.013395
      8.86522     12.09108      8.05355        -0.013684     -0.051803     -0.072591
      8.86522      3.96452      8.05355        -0.013684      0.051803     -0.072591
      6.92762     13.16458      7.06041        -0.068921      0.045309     -0.026354
      6.92762      2.89102      7.06041        -0.068921     -0.045309     -0.026354
      8.62518     14.48029      8.20531        -0.096951      0.150626      0.101867
      8.62518      1.57531      8.20531        -0.096951     -0.150626      0.101867
      3.98122      9.40057      8.03067        -0.055289     -0.207279      0.063723
      3.98122      6.65503      8.03067        -0.055289      0.207279      0.063723
      2.17774     10.85381      7.22545        -0.167449     -0.017115      0.067159
      2.17774      5.20179      7.22545        -0.167449      0.017115      0.067159
      9.13456     13.49831      6.05288         0.085893     -0.004001     -0.107776
      9.13456      2.55729      6.05288         0.085893      0.004001     -0.107776
      4.57001     11.32721      6.74851        -0.042393     -0.051700      0.013903
      4.57001      4.72839      6.74851        -0.042393      0.051700      0.013903
      1.42158      8.02780      8.32680        -0.155244      0.000000      0.046087
      8.14147     10.92641      4.49716        -0.010580      0.007333      0.104080
      8.14147      5.12919      4.49716        -0.010580     -0.007333      0.104080
      1.59716     13.79654      8.89947        -0.106498     -0.029038      0.106835
      1.59716      2.25906      8.89947        -0.106498      0.029038      0.106835
      6.36304     10.58612      8.98725         0.009732     -0.174405      0.051730
      6.36304      5.46948      8.98725         0.009732      0.174405      0.051730
      1.33248     10.96571      4.19360         0.024462     -0.079476      0.098121
      1.33248      5.08989      4.19360         0.024462      0.079476      0.098121
      3.12514      8.02780      2.30244        -0.024267      0.000000      0.001011
      4.75788      4.26845      0.33514         0.022549     -0.345409      0.109812
      4.75788     11.78715      0.33514         0.022549      0.345409      0.109812
      9.26898      3.92247      0.91658         0.024978     -0.116675      0.005283
      9.26898     12.13313      0.91658         0.024978      0.116675      0.005283
      0.68306      5.82100     -0.25921        -0.134468     -0.044446      0.109255
      0.68306     10.23460     -0.25921        -0.134468      0.044446      0.109255
      7.85997      5.77275      0.02182         0.257966     -0.122907      0.162754
      7.85997     10.28285      0.02182         0.257966      0.122907      0.162754
      4.33514      1.94240     -0.26227         0.103173      0.228149      0.255724
      4.33514     14.11320     -0.26227         0.103173     -0.228149      0.255724
      6.10426      2.48298      1.33317        -0.581425      0.071532     -0.061866
      6.10426     13.57262      1.33317        -0.581425     -0.071532     -0.061866
      9.31732      6.01051      2.02589        -0.059508     -0.079090     -0.405943
      9.31732     10.04509      2.02589        -0.059508      0.079090     -0.405943
      3.76824      2.73487      1.98506        -0.295557      0.085297      0.311416
      3.76824     13.32073      1.98506        -0.295557     -0.085297      0.311416
      5.03101      8.02780     10.44693        -0.041341      0.000000     -0.029502
      6.31280      0.00000     10.08066        -0.075518      0.000000     -0.025450
     -0.38643      0.00000     10.65205         0.025936      0.000000      0.128295
      1.28384      2.62297      3.27108        -0.326340     -0.178293     -0.341719
      1.28384     13.43263      3.27108        -0.326340      0.178293     -0.341719
      6.03307     13.38520      9.90916        -0.126608      0.087704      0.093662
      6.03307      2.67040      9.90916        -0.126608     -0.087704      0.093662
      0.86542     10.59369     10.19085         0.191165      0.064640     -0.028843
      0.86542      5.46191     10.19085         0.191165     -0.064640     -0.028843
      7.97398      2.58802      3.04817         0.256299      0.044879      0.326385
      7.97398     13.46758      3.04817         0.256299     -0.044879      0.326385
      5.42150      0.00000      7.37734         0.139014      0.000000      0.185629
      1.44561      8.02780      7.30946        -0.058613      0.000000      0.028626
      0.47690      8.02780      8.62145         0.239495      0.000000      0.000096
      7.31080     10.52238      4.08670         0.035308      0.041557      0.009291
      7.31080      5.53322      4.08670         0.035308     -0.041557      0.009291
      8.70476     10.16595      4.73313        -0.099843      0.022494     -0.098180
      8.70476      5.88965      4.73313        -0.099843     -0.022494     -0.098180
      2.22618     14.01227      8.08970        -0.052655      0.056903      0.034367
      2.22618      2.04333      8.08970        -0.052655     -0.056903      0.034367
      0.74858     14.26506      8.68986         0.040840     -0.024437     -0.025368
      0.74858      1.79054      8.68986         0.040840      0.024437     -0.025368
      7.20819     10.08392      8.98339        -0.019802      0.203702     -0.035320
      7.20819      5.97168      8.98339        -0.019802     -0.203702     -0.035320
      5.66904      9.89394      8.90049         0.053859      0.083647      0.035628
      5.66904      6.16166      8.90049         0.053859     -0.083647      0.035628
      1.35050     10.00287      4.42386         0.036276      0.072076     -0.031221
      1.35050      6.05273      4.42386         0.036276     -0.072076     -0.031221
      1.55817     11.43240      5.01980         0.107790      0.038238     -0.099627
      1.55817      4.62320      5.01980         0.107790     -0.038238     -0.099627
      2.61152      8.02780      3.13329        -0.096809      0.000000      0.030918
      4.06107      8.02780      2.59310        -0.006674      0.000000      0.031575
      4.93835      8.02780     11.41792        -0.080629      0.000000     -0.024724
      6.01896      8.02780     10.26480        -0.020015      0.000000     -0.056613
      5.24512      0.00000      8.33116         0.141176      0.000000     -0.016705
     -0.58880      0.00000     11.60503        -0.122911      0.000000     -0.188420
      5.35011      0.00000     10.16942        -0.030224      0.000000      0.214863
      0.58393      0.00000     10.57815         0.038151      0.000000     -0.112123
      2.15934      2.83906      2.85180         0.094261     -0.229416     -0.129759
      2.15934     13.21654      2.85180         0.094261      0.229416     -0.129759
      0.96462      1.81763      2.76371         0.168583      0.300820      0.113109
      0.96462     14.23797      2.76371         0.168583     -0.300820      0.113109
      5.69582     13.15678     10.79086        -0.026320     -0.201556     -0.082381
      5.69582      2.89882     10.79086        -0.026320      0.201556     -0.082381
      6.18981     14.37317      9.93057         0.084049      0.177812      0.101187
      6.18981      1.68243      9.93057         0.084049     -0.177812      0.101187
      0.00849     10.14815     10.34993        -0.153659     -0.131763     -0.090264
      0.00849      5.90745     10.34993        -0.153659      0.131763     -0.090264
      1.54358      9.88255     10.36171        -0.075366      0.125882      0.040198
      1.54358      6.17305     10.36171        -0.075366     -0.125882      0.040198
      8.38886      1.70313      2.96364         0.050574     -0.031967     -0.108516
      8.38886     14.35247      2.96364         0.050574      0.031967     -0.108516
      7.35567      2.61837      2.25058        -0.235369      0.093448     -0.261590
      7.35567     13.43723      2.25058        -0.235369     -0.093448     -0.261590
      6.34193      0.00000      6.02234         0.040485      0.000000     -0.147180
      4.52630      0.00000      6.95552        -0.057527      0.000000     -0.069730
 -----------------------------------------------------------------------------------
    total drift:                                0.015337      0.000000      0.037047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.4684555366 eV

  energy  without entropy=     -667.4177210246  energy(sigma->0) =     -667.44308828
 
 d Force = 0.6579910E-01[ 0.582E-01, 0.734E-01]  d Energy = 0.6571878E-01 0.803E-04
 d Force = 0.9647413E+01[ 0.990E+01, 0.940E+01]  d Ewald  = 0.9647243E+01 0.170E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.065719  1 .order   -0.065799   -0.073435   -0.058163
  (g-gl).g = 0.511E+00      g.g   = 0.529E+00  gl.gl    = 0.320E+00
 g(Force)  = 0.529E+00   g(Stress)= 0.000E+00 ortho     =-0.123E-01
 gamma     =   1.59768
 trial     =   0.14407
 opt step  =   0.57627  (harmonic =   0.69276) maximal distance =0.06592944
 next E    =  -667.579295   (d E  =  -0.17656)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1903532E+00  (-0.1499014E+02)
 number of electron     560.0000004 magnetization 
 augmentation part       34.6825467 magnetization 

  free energy =  -0.659039534831E+03  energy without entropy=  -0.658990734550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9794815E+00  (-0.1189051E+01)
 number of electron     560.0000006 magnetization 
 augmentation part       34.4017645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3233
  0.3233

  free energy =  -0.660019016352E+03  energy without entropy=  -0.659967095796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6028788E+00  (-0.3835900E+00)
 number of electron     560.0000005 magnetization 
 augmentation part       34.8099563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4267
  0.6306  0.2229

  free energy =  -0.659416137580E+03  energy without entropy=  -0.659402030415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1083284E+00  (-0.3513144E+00)
 number of electron     560.0000002 magnetization 
 augmentation part       34.4013053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3799
  0.8026  0.2129  0.1241

  free energy =  -0.659524465959E+03  energy without entropy=  -0.659469315998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1699869E+00  (-0.2157905E+00)
 number of electron     560.0000006 magnetization 
 augmentation part       34.5915081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6085
  1.0672  1.0672  0.1819  0.1175

  free energy =  -0.659354479013E+03  energy without entropy=  -0.659304550407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.5944766E-03  (-0.6559743E-01)
 number of electron     560.0000004 magnetization 
 augmentation part       34.6518164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  1.8261  0.9436  0.7503  0.1759  0.1178

  free energy =  -0.659353884536E+03  energy without entropy=  -0.659304918501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2050536E-01  (-0.1490453E-01)
 number of electron     560.0000005 magnetization 
 augmentation part       34.6269858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8304
  2.2388  0.8731  0.7883  0.7883  0.1761  0.1177

  free energy =  -0.659333379178E+03  energy without entropy=  -0.659283001301E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2463229E-03  (-0.7895964E-03)
 number of electron     560.0000005 magnetization 
 augmentation part       34.6269858 magnetization 

  free energy =  -0.659333132855E+03  energy without entropy=  -0.659282161106E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4701       2 -39.3420       3 -38.4612       4 -38.4612       5 -39.3465
       6 -37.7343       7 -37.3852       8 -37.3852       9 -42.0361      10 -42.0361
      11 -44.6986      12 -44.6986      13 -44.9333      14 -44.7548      15 -44.7188
      16 -44.7188      17 -99.7394      18 -99.7394      19-100.2530      20-100.2530
      21 -96.1706      22 -96.1706      23 -96.2149      24 -96.2149      25 -97.3752
      26 -98.5241      27 -97.1024      28 -97.1024      29 -98.5942      30 -96.5133
      31 -96.1314      32 -96.1314      33 -79.7643      34 -79.7643      35 -79.4432
      36 -79.4432      37 -79.5481      38 -79.5481      39 -79.6504      40 -79.6504
      41 -80.0926      42 -80.0926      43 -79.9427      44 -79.9427      45 -78.7991
      46 -78.7991      47 -79.6492      48 -79.6492      49 -79.9652      50 -78.3429
      51 -78.3429      52 -79.7499      53 -79.7499      54 -80.4830      55 -80.4830
      56 -78.8170      57 -78.8170      58 -77.8302      59 -75.8375      60 -75.8375
      61 -76.0695      62 -76.0695      63 -75.7994      64 -75.7994      65 -75.8570
      66 -75.8570      67 -75.8298      68 -75.8298      69 -76.0351      70 -76.0351
      71 -75.8966      72 -75.8966      73 -76.0048      74 -76.0048      75 -80.8975
      76 -79.7519      77 -81.8163      78 -78.0221      79 -78.0221      80 -81.1059
      81 -81.1059      82 -81.1031      83 -81.1031      84 -77.7550      85 -77.7550
      86 -79.4874      87 -42.6513      88 -43.4339      89 -41.2817      90 -41.2817
      91 -42.4281      92 -42.4281      93 -42.0605      94 -42.0605      95 -43.4288
      96 -43.4288      97 -43.9985      98 -43.9985      99 -44.1479     100 -44.1479
     101 -42.2315     102 -42.2315     103 -42.7131     104 -42.7131     105 -41.7660
     106 -41.6887     107 -44.6461     108 -43.8956     109 -43.8091     110 -45.7809
     111 -44.6138     112 -45.6204     113 -41.1332     114 -41.1332     115 -41.5007
     116 -41.5007     117 -45.0820     118 -45.0820     119 -44.1491     120 -44.1491
     121 -44.5511     122 -44.5511     123 -44.2972     124 -44.2972     125 -41.5339
     126 -41.5339     127 -40.4616     128 -40.4616     129 -41.9182     130 -42.6465
 
 
 
 E-fermi :  -2.0908     XC(G=0):  -4.2050     alpha+bet : -3.1975

 Fermi energy:        -2.0908079130

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0676      2.00000
      2     -32.0468      2.00000
      3     -31.1780      2.00000
      4     -31.1779      2.00000
      5     -30.4534      2.00000
      6     -30.1834      2.00000
      7     -30.1237      2.00000
      8     -30.1226      2.00000
      9     -28.7872      2.00000
     10     -28.7784      2.00000
     11     -28.1041      2.00000
     12     -28.0996      2.00000
     13     -26.5365      2.00000
     14     -25.8038      2.00000
     15     -25.7441      2.00000
     16     -25.6100      2.00000
     17     -25.6057      2.00000
     18     -25.4190      2.00000
     19     -25.1720      2.00000
     20     -25.1525      2.00000
     21     -24.7502      2.00000
     22     -24.7385      2.00000
     23     -24.6412      2.00000
     24     -24.5822      2.00000
     25     -24.5810      2.00000
     26     -24.5521      2.00000
     27     -24.5423      2.00000
     28     -24.5413      2.00000
     29     -24.3672      2.00000
     30     -24.3601      2.00000
     31     -24.3567      2.00000
     32     -24.2605      2.00000
     33     -24.2225      2.00000
     34     -24.2216      2.00000
     35     -24.0846      2.00000
     36     -24.0841      2.00000
     37     -23.8736      2.00000
     38     -23.8709      2.00000
     39     -23.7982      2.00000
     40     -23.7575      2.00000
     41     -23.7264      2.00000
     42     -23.5276      2.00000
     43     -23.5252      2.00000
     44     -22.9629      2.00000
     45     -22.9626      2.00000
     46     -22.6151      2.00000
     47     -22.6093      2.00000
     48     -22.5801      2.00000
     49     -22.3703      2.00000
     50     -22.3676      2.00000
     51     -20.6608      2.00000
     52     -20.6589      2.00000
     53     -20.4585      2.00000
     54     -20.4555      2.00000
     55     -20.4456      2.00000
     56     -20.4442      2.00000
     57     -20.4283      2.00000
     58     -20.4259      2.00000
     59     -20.2301      2.00000
     60     -20.2296      2.00000
     61     -19.9707      2.00000
     62     -19.9667      2.00000
     63     -18.7214      2.00000
     64     -17.9924      2.00000
     65     -16.9588      2.00000
     66     -16.7742      2.00000
     67     -16.6853      2.00000
     68     -16.1796      2.00000
     69     -15.9859      2.00000
     70     -15.9057      2.00000
     71     -15.6148      2.00000
     72     -15.5590      2.00000
     73     -15.4999      2.00000
     74     -15.4323      2.00000
     75     -15.3593      2.00000
     76     -15.3496      2.00000
     77     -14.7018      2.00000
     78     -14.6973      2.00000
     79     -14.6654      2.00000
     80     -14.6650      2.00000
     81     -14.6493      2.00000
     82     -14.6452      2.00000
     83     -14.4784      2.00000
     84     -14.4462      2.00000
     85     -14.1912      2.00000
     86     -14.1638      2.00000
     87     -14.0350      2.00000
     88     -14.0265      2.00000
     89     -13.9205      2.00000
     90     -13.9205      2.00000
     91     -13.7478      2.00000
     92     -13.7374      2.00000
     93     -13.7236      2.00000
     94     -13.7233      2.00000
     95     -13.6863      2.00000
     96     -13.6561      2.00000
     97     -13.6241      2.00000
     98     -13.6097      2.00000
     99     -13.5804      2.00000
    100     -13.5757      2.00000
    101     -13.4986      2.00000
    102     -13.3298      2.00000
    103     -13.3272      2.00000
    104     -13.3058      2.00000
    105     -13.0496      2.00000
    106     -13.0096      2.00000
    107     -12.3691      2.00000
    108     -12.2543      2.00000
    109     -12.2229      2.00000
    110     -12.1335      2.00000
    111     -12.1098      2.00000
    112     -12.0794      2.00000
    113     -11.8659      2.00000
    114     -11.7633      2.00000
    115     -11.7347      2.00000
    116     -11.7102      2.00000
    117     -11.6237      2.00000
    118     -11.5664      2.00000
    119     -11.5401      2.00000
    120     -11.4402      2.00000
    121     -11.4390      2.00000
    122     -11.3245      2.00000
    123     -11.2652      2.00000
    124     -11.1114      2.00000
    125     -11.0225      2.00000
    126     -11.0190      2.00000
    127     -10.9788      2.00000
    128     -10.9553      2.00000
    129     -10.7815      2.00000
    130     -10.7682      2.00000
    131     -10.7413      2.00000
    132     -10.7204      2.00000
    133     -10.5222      2.00000
    134     -10.4964      2.00000
    135     -10.4880      2.00000
    136     -10.3594      2.00000
    137     -10.2304      2.00000
    138     -10.2233      2.00000
    139     -10.1678      2.00000
    140     -10.0890      2.00000
    141     -10.0760      2.00000
    142     -10.0622      2.00000
    143     -10.0576      2.00000
    144      -9.8656      2.00000
    145      -9.6684      2.00000
    146      -9.6029      2.00000
    147      -9.4228      2.00000
    148      -9.3914      2.00000
    149      -9.1727      2.00000
    150      -9.1706      2.00000
    151      -8.8192      2.00000
    152      -8.7753      2.00000
    153      -8.6792      2.00000
    154      -8.6293      2.00000
    155      -8.5648      2.00000
    156      -8.5319      2.00000
    157      -8.5240      2.00000
    158      -8.4659      2.00000
    159      -8.4199      2.00000
    160      -8.3345      2.00000
    161      -8.2615      2.00000
    162      -8.2609      2.00000
    163      -8.2300      2.00000
    164      -8.2238      2.00000
    165      -8.1523      2.00000
    166      -8.1225      2.00000
    167      -8.1166      2.00000
    168      -8.0411      2.00000
    169      -7.9773      2.00000
    170      -7.9283      2.00000
    171      -7.9194      2.00000
    172      -7.9007      2.00000
    173      -7.8904      2.00000
    174      -7.8550      2.00000
    175      -7.7940      2.00000
    176      -7.7553      2.00000
    177      -7.7284      2.00000
    178      -7.7045      2.00000
    179      -7.6947      2.00000
    180      -7.6824      2.00000
    181      -7.6761      2.00000
    182      -7.6412      2.00000
    183      -7.6186      2.00000
    184      -7.4629      2.00000
    185      -7.4087      2.00000
    186      -7.4061      2.00000
    187      -7.3865      2.00000
    188      -7.3402      2.00000
    189      -7.2929      2.00000
    190      -7.2888      2.00000
    191      -7.2831      2.00000
    192      -7.2311      2.00000
    193      -7.2296      2.00000
    194      -7.1881      2.00000
    195      -7.1208      2.00000
    196      -7.0919      2.00000
    197      -7.0706      2.00000
    198      -7.0431      2.00000
    199      -7.0206      2.00000
    200      -6.8709      2.00000
    201      -6.7294      2.00000
    202      -6.7178      2.00000
    203      -6.7010      2.00000
    204      -6.5413      2.00000
    205      -6.5254      2.00000
    206      -6.4696      2.00000
    207      -6.4298      2.00000
    208      -6.3805      2.00000
    209      -6.3352      2.00000
    210      -6.2728      2.00000
    211      -6.2523      2.00000
    212      -6.1838      2.00000
    213      -6.1733      2.00000
    214      -6.0533      2.00000
    215      -6.0272      2.00000
    216      -5.9954      2.00000
    217      -5.9926      2.00000
    218      -5.8641      2.00000
    219      -5.8507      2.00000
    220      -5.7279      2.00000
    221      -5.7158      2.00000
    222      -5.6239      2.00000
    223      -5.5974      2.00000
    224      -5.5771      2.00000
    225      -5.4893      2.00000
    226      -5.3835      2.00000
    227      -5.3521      2.00000
    228      -5.2379      2.00000
    229      -5.1277      2.00000
    230      -5.0626      2.00000
    231      -5.0488      2.00000
    232      -5.0279      2.00000
    233      -5.0112      2.00000
    234      -5.0086      2.00000
    235      -4.9373      2.00000
    236      -4.9172      2.00000
    237      -4.8762      2.00000
    238      -4.8606      2.00000
    239      -4.7489      2.00000
    240      -4.6198      2.00000
    241      -4.5449      2.00000
    242      -4.5338      2.00000
    243      -4.5248      2.00000
    244      -4.4765      2.00000
    245      -4.3954      2.00000
    246      -4.3557      2.00000
    247      -4.3324      2.00000
    248      -4.3033      2.00000
    249      -4.2847      2.00000
    250      -4.2741      2.00000
    251      -4.2646      2.00000
    252      -4.2449      2.00000
    253      -4.1994      2.00000
    254      -4.1735      2.00000
    255      -4.1463      2.00000
    256      -4.1237      2.00000
    257      -4.1165      2.00000
    258      -4.0611      2.00000
    259      -4.0246      2.00000
    260      -3.9933      2.00000
    261      -3.9747      2.00000
    262      -3.9529      2.00000
    263      -3.8606      2.00000
    264      -3.8450      2.00000
    265      -3.8122      2.00000
    266      -3.8021      2.00000
    267      -3.7752      2.00000
    268      -3.6644      2.00000
    269      -2.5349      2.00000
    270      -2.4797      2.00000
    271      -2.3398      2.00000
    272      -2.3295      2.00000
    273      -2.2736      2.00000
    274      -2.2613      2.00000
    275      -2.2287      1.99990
    276      -2.2164      1.99962
    277      -2.1812      1.98944
    278      -2.1629      1.95843
    279      -2.1364      1.80308
    280      -2.1294      1.72509
    281      -2.1088      1.38987
    282      -1.1660      0.00000
    283      -0.3995      0.00000
    284      -0.0750      0.00000
    285       0.1393      0.00000
    286       0.3251      0.00000
    287       0.3862      0.00000
    288       0.6224      0.00000
    289       0.9283      0.00000
    290       1.1154      0.00000
    291       1.2079      0.00000
    292       1.2824      0.00000
    293       1.4371      0.00000
    294       1.5395      0.00000
    295       1.7830      0.00000
    296       1.8583      0.00000
    297       1.9813      0.00000
    298       2.0431      0.00000
    299       2.1140      0.00000
    300       2.2072      0.00000
    301       2.2427      0.00000
    302       2.3105      0.00000
    303       2.3352      0.00000
    304       2.3676      0.00000
    305       2.3966      0.00000
    306       2.4173      0.00000
    307       2.4822      0.00000
    308       2.5166      0.00000
    309       2.5902      0.00000
    310       2.6013      0.00000
    311       2.6377      0.00000
    312       2.7346      0.00000
    313       2.8149      0.00000
    314       2.8795      0.00000
    315       2.8906      0.00000
    316       2.9152      0.00000
    317       2.9614      0.00000
    318       3.0583      0.00000
    319       3.0811      0.00000
    320       3.1000      0.00000
    321       3.1628      0.00000
    322       3.1951      0.00000
    323       3.2839      0.00000
    324       3.3104      0.00000
    325       3.3525      0.00000
    326       3.3572      0.00000
    327       3.3638      0.00000
    328       3.4567      0.00000
    329       3.4875      0.00000
    330       3.4912      0.00000
    331       3.5354      0.00000
    332       3.5827      0.00000
    333       3.6195      0.00000
    334       3.7093      0.00000
    335       3.7210      0.00000
    336       3.7380      0.00000
    337       3.7466      0.00000
    338       3.8019      0.00000
    339       3.8487      0.00000
    340       3.8642      0.00000
    341       3.8894      0.00000
    342       3.8945      0.00000
    343       3.9235      0.00000
    344       3.9495      0.00000
    345       3.9627      0.00000
    346       4.0160      0.00000
    347       4.0854      0.00000
    348       4.1113      0.00000
    349       4.1238      0.00000
    350       4.1892      0.00000
    351       4.1958      0.00000
    352       4.2389      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0676      2.00000
      2     -32.0468      2.00000
      3     -31.1780      2.00000
      4     -31.1779      2.00000
      5     -30.4534      2.00000
      6     -30.1834      2.00000
      7     -30.1237      2.00000
      8     -30.1226      2.00000
      9     -28.7872      2.00000
     10     -28.7783      2.00000
     11     -28.1042      2.00000
     12     -28.0997      2.00000
     13     -26.5365      2.00000
     14     -25.8038      2.00000
     15     -25.7441      2.00000
     16     -25.6101      2.00000
     17     -25.6058      2.00000
     18     -25.4190      2.00000
     19     -25.1718      2.00000
     20     -25.1524      2.00000
     21     -24.7494      2.00000
     22     -24.7375      2.00000
     23     -24.6419      2.00000
     24     -24.5825      2.00000
     25     -24.5812      2.00000
     26     -24.5535      2.00000
     27     -24.5419      2.00000
     28     -24.5409      2.00000
     29     -24.3649      2.00000
     30     -24.3606      2.00000
     31     -24.3537      2.00000
     32     -24.2603      2.00000
     33     -24.2266      2.00000
     34     -24.2248      2.00000
     35     -24.0836      2.00000
     36     -24.0825      2.00000
     37     -23.8738      2.00000
     38     -23.8710      2.00000
     39     -23.7974      2.00000
     40     -23.7575      2.00000
     41     -23.7269      2.00000
     42     -23.5276      2.00000
     43     -23.5252      2.00000
     44     -22.9629      2.00000
     45     -22.9626      2.00000
     46     -22.6210      2.00000
     47     -22.6151      2.00000
     48     -22.5801      2.00000
     49     -22.3636      2.00000
     50     -22.3609      2.00000
     51     -20.6608      2.00000
     52     -20.6589      2.00000
     53     -20.4567      2.00000
     54     -20.4534      2.00000
     55     -20.4444      2.00000
     56     -20.4434      2.00000
     57     -20.4308      2.00000
     58     -20.4282      2.00000
     59     -20.2323      2.00000
     60     -20.2316      2.00000
     61     -19.9707      2.00000
     62     -19.9668      2.00000
     63     -18.7214      2.00000
     64     -17.9923      2.00000
     65     -16.9588      2.00000
     66     -16.7745      2.00000
     67     -16.6854      2.00000
     68     -16.1792      2.00000
     69     -15.9860      2.00000
     70     -15.9056      2.00000
     71     -15.6149      2.00000
     72     -15.5589      2.00000
     73     -15.5004      2.00000
     74     -15.4326      2.00000
     75     -15.3594      2.00000
     76     -15.3493      2.00000
     77     -14.7007      2.00000
     78     -14.6970      2.00000
     79     -14.6648      2.00000
     80     -14.6646      2.00000
     81     -14.6488      2.00000
     82     -14.6445      2.00000
     83     -14.4747      2.00000
     84     -14.4408      2.00000
     85     -14.1754      2.00000
     86     -14.1540      2.00000
     87     -14.0618      2.00000
     88     -14.0350      2.00000
     89     -13.9211      2.00000
     90     -13.9205      2.00000
     91     -13.7513      2.00000
     92     -13.7406      2.00000
     93     -13.7236      2.00000
     94     -13.7201      2.00000
     95     -13.6889      2.00000
     96     -13.6531      2.00000
     97     -13.6224      2.00000
     98     -13.6099      2.00000
     99     -13.5794      2.00000
    100     -13.5784      2.00000
    101     -13.4987      2.00000
    102     -13.3733      2.00000
    103     -13.3424      2.00000
    104     -13.2704      2.00000
    105     -13.0309      2.00000
    106     -12.9908      2.00000
    107     -12.3857      2.00000
    108     -12.2263      2.00000
    109     -12.2118      2.00000
    110     -12.1762      2.00000
    111     -12.1138      2.00000
    112     -12.0790      2.00000
    113     -11.8531      2.00000
    114     -11.7698      2.00000
    115     -11.7683      2.00000
    116     -11.7578      2.00000
    117     -11.6029      2.00000
    118     -11.5627      2.00000
    119     -11.5461      2.00000
    120     -11.4016      2.00000
    121     -11.3964      2.00000
    122     -11.3239      2.00000
    123     -11.2709      2.00000
    124     -11.1050      2.00000
    125     -11.0239      2.00000
    126     -10.9739      2.00000
    127     -10.7961      2.00000
    128     -10.7846      2.00000
    129     -10.7472      2.00000
    130     -10.7370      2.00000
    131     -10.7365      2.00000
    132     -10.7316      2.00000
    133     -10.6925      2.00000
    134     -10.6018      2.00000
    135     -10.5048      2.00000
    136     -10.4853      2.00000
    137     -10.4648      2.00000
    138     -10.3649      2.00000
    139     -10.1585      2.00000
    140     -10.1054      2.00000
    141     -10.0774      2.00000
    142     -10.0643      2.00000
    143     -10.0620      2.00000
    144      -9.8409      2.00000
    145      -9.4758      2.00000
    146      -9.4388      2.00000
    147      -9.4307      2.00000
    148      -9.4100      2.00000
    149      -9.1062      2.00000
    150      -9.1005      2.00000
    151      -8.8559      2.00000
    152      -8.8249      2.00000
    153      -8.6692      2.00000
    154      -8.6258      2.00000
    155      -8.6054      2.00000
    156      -8.5539      2.00000
    157      -8.5389      2.00000
    158      -8.5240      2.00000
    159      -8.4421      2.00000
    160      -8.3485      2.00000
    161      -8.2869      2.00000
    162      -8.2400      2.00000
    163      -8.2194      2.00000
    164      -8.2033      2.00000
    165      -8.1569      2.00000
    166      -8.1019      2.00000
    167      -8.0931      2.00000
    168      -8.0021      2.00000
    169      -7.9384      2.00000
    170      -7.9289      2.00000
    171      -7.9148      2.00000
    172      -7.8602      2.00000
    173      -7.8498      2.00000
    174      -7.8411      2.00000
    175      -7.8298      2.00000
    176      -7.8265      2.00000
    177      -7.7593      2.00000
    178      -7.7267      2.00000
    179      -7.7088      2.00000
    180      -7.6776      2.00000
    181      -7.6754      2.00000
    182      -7.6312      2.00000
    183      -7.5677      2.00000
    184      -7.4509      2.00000
    185      -7.4104      2.00000
    186      -7.4094      2.00000
    187      -7.3961      2.00000
    188      -7.3331      2.00000
    189      -7.2842      2.00000
    190      -7.2804      2.00000
    191      -7.2729      2.00000
    192      -7.2394      2.00000
    193      -7.2380      2.00000
    194      -7.1750      2.00000
    195      -7.1301      2.00000
    196      -7.1036      2.00000
    197      -7.0700      2.00000
    198      -7.0494      2.00000
    199      -7.0367      2.00000
    200      -6.8562      2.00000
    201      -6.7216      2.00000
    202      -6.7180      2.00000
    203      -6.6939      2.00000
    204      -6.5470      2.00000
    205      -6.5317      2.00000
    206      -6.4719      2.00000
    207      -6.4625      2.00000
    208      -6.3666      2.00000
    209      -6.3250      2.00000
    210      -6.2824      2.00000
    211      -6.2613      2.00000
    212      -6.1943      2.00000
    213      -6.1593      2.00000
    214      -6.0413      2.00000
    215      -6.0278      2.00000
    216      -5.9815      2.00000
    217      -5.9812      2.00000
    218      -5.8683      2.00000
    219      -5.8532      2.00000
    220      -5.7195      2.00000
    221      -5.7068      2.00000
    222      -5.6300      2.00000
    223      -5.5954      2.00000
    224      -5.5708      2.00000
    225      -5.4998      2.00000
    226      -5.3849      2.00000
    227      -5.3591      2.00000
    228      -5.2356      2.00000
    229      -5.1586      2.00000
    230      -5.0765      2.00000
    231      -5.0554      2.00000
    232      -5.0296      2.00000
    233      -5.0110      2.00000
    234      -5.0099      2.00000
    235      -4.9421      2.00000
    236      -4.9228      2.00000
    237      -4.8863      2.00000
    238      -4.8624      2.00000
    239      -4.7646      2.00000
    240      -4.6336      2.00000
    241      -4.5428      2.00000
    242      -4.5315      2.00000
    243      -4.5238      2.00000
    244      -4.4691      2.00000
    245      -4.3915      2.00000
    246      -4.3564      2.00000
    247      -4.3339      2.00000
    248      -4.3236      2.00000
    249      -4.3054      2.00000
    250      -4.2549      2.00000
    251      -4.2528      2.00000
    252      -4.2287      2.00000
    253      -4.1826      2.00000
    254      -4.1743      2.00000
    255      -4.1624      2.00000
    256      -4.1180      2.00000
    257      -4.1151      2.00000
    258      -4.0740      2.00000
    259      -4.0282      2.00000
    260      -3.9978      2.00000
    261      -3.9852      2.00000
    262      -3.9766      2.00000
    263      -3.8635      2.00000
    264      -3.8469      2.00000
    265      -3.8033      2.00000
    266      -3.7995      2.00000
    267      -3.7781      2.00000
    268      -3.6641      2.00000
    269      -2.5343      2.00000
    270      -2.4783      2.00000
    271      -2.3281      2.00000
    272      -2.3199      2.00000
    273      -2.2631      2.00000
    274      -2.2534      2.00000
    275      -2.2431      1.99998
    276      -2.2267      1.99988
    277      -2.1828      1.99072
    278      -2.1652      1.96454
    279      -2.1311      1.74511
    280      -2.1103      1.41762
    281      -2.0062      0.01672
    282      -0.8918      0.00000
    283      -0.5915      0.00000
    284      -0.2172      0.00000
    285      -0.2125      0.00000
    286       0.0929      0.00000
    287       0.7430      0.00000
    288       0.9200      0.00000
    289       0.9389      0.00000
    290       1.0886      0.00000
    291       1.2081      0.00000
    292       1.2446      0.00000
    293       1.5795      0.00000
    294       1.6195      0.00000
    295       1.7487      0.00000
    296       1.8214      0.00000
    297       1.8522      0.00000
    298       1.9128      0.00000
    299       2.0143      0.00000
    300       2.0905      0.00000
    301       2.2472      0.00000
    302       2.2867      0.00000
    303       2.3159      0.00000
    304       2.4227      0.00000
    305       2.4636      0.00000
    306       2.5646      0.00000
    307       2.6045      0.00000
    308       2.6337      0.00000
    309       2.6757      0.00000
    310       2.7275      0.00000
    311       2.7956      0.00000
    312       2.8275      0.00000
    313       2.8348      0.00000
    314       2.8619      0.00000
    315       2.9405      0.00000
    316       2.9850      0.00000
    317       3.0223      0.00000
    318       3.0373      0.00000
    319       3.1042      0.00000
    320       3.1591      0.00000
    321       3.1791      0.00000
    322       3.1895      0.00000
    323       3.2054      0.00000
    324       3.2684      0.00000
    325       3.3378      0.00000
    326       3.3436      0.00000
    327       3.3592      0.00000
    328       3.3971      0.00000
    329       3.4433      0.00000
    330       3.4711      0.00000
    331       3.4862      0.00000
    332       3.5258      0.00000
    333       3.5789      0.00000
    334       3.6080      0.00000
    335       3.6221      0.00000
    336       3.6818      0.00000
    337       3.6997      0.00000
    338       3.7255      0.00000
    339       3.8387      0.00000
    340       3.8393      0.00000
    341       3.8672      0.00000
    342       3.9401      0.00000
    343       3.9444      0.00000
    344       3.9786      0.00000
    345       4.0012      0.00000
    346       4.0157      0.00000
    347       4.0436      0.00000
    348       4.0629      0.00000
    349       4.1155      0.00000
    350       4.1174      0.00000
    351       4.1878      0.00000
    352       4.2172      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.642  -0.323  -0.000  -0.002   0.003  -0.000  -0.002   0.003
 -0.323  -1.847  -0.000  -0.002   0.005  -0.000  -0.002   0.005
 -0.000  -0.000 -17.294   0.000   0.000 -17.028   0.000   0.000
 -0.002  -0.002   0.000 -17.310  -0.004   0.000 -17.044  -0.004
  0.003   0.005   0.000  -0.004 -17.315   0.000  -0.004 -17.048
 -0.000  -0.000 -17.028   0.000   0.000 -16.760   0.000   0.000
 -0.002  -0.002   0.000 -17.044  -0.004   0.000 -16.775  -0.004
  0.003   0.005   0.000  -0.004 -17.048   0.000  -0.004 -16.779
  0.000   0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.000
  0.000   0.000  -0.002  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.003  -0.001   0.000  -0.003  -0.003   0.000  -0.002  -0.002
 -0.003  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.001
 -0.008  -0.002   0.000   0.000   0.005   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.040   0.070   0.000   0.040  -0.072   0.000   0.000   0.002   0.002   0.006
 -0.006   0.197   0.000   0.064  -0.156   0.000  -0.044   0.116   0.000   0.000  -0.008  -0.014  -0.018
  0.000   0.000   4.051   0.000   0.000  -1.914   0.000   0.000  -0.066   0.065   0.000   0.000   0.000
 -0.040   0.064   0.000   2.788  -0.495   0.000  -0.844   0.439   0.000   0.000  -0.008  -0.016  -0.041
  0.070  -0.156   0.000  -0.495   2.506   0.000   0.439  -0.609   0.000   0.000   0.026  -0.013   0.004
  0.000   0.000  -1.914   0.000   0.000   1.793   0.000   0.000   0.053  -0.054   0.000   0.000   0.000
  0.040  -0.044   0.000  -0.844   0.439   0.000   0.908  -0.385   0.000   0.000   0.012   0.008   0.036
 -0.072   0.116   0.000   0.439  -0.609   0.000  -0.385   0.718   0.000   0.000  -0.019   0.014  -0.011
  0.000   0.000  -0.066   0.000   0.000   0.053   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.065   0.000   0.000  -0.054   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000  -0.008   0.026   0.000   0.012  -0.019   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.014   0.000  -0.016  -0.013   0.000   0.008   0.014   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.018   0.000  -0.041   0.004   0.000   0.036  -0.011   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196285
  Edisp (eV):   -8.23865

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89270.22452 87664.16894-99715.33200    -0.00000    -0.00000    57.13566
  Hartree 98331.96421 97464.49730-86279.73179    -0.00000    -0.00000   120.13731
  E(xc)   -2500.47578 -2504.68182 -2504.91239     0.00000     0.00000     0.10727
  Local  ************************178264.45625     0.00000     0.00000  -188.43870
  n-local  -661.54205  -676.83373  -679.04355     0.00000     0.00000    -4.67612
  augment   148.93379   160.31557   162.37431     0.00000    -0.00000    -0.59963
  Kinetic 10091.66919 10298.34576 10284.30933    -0.00000    -0.00000    13.05978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.56887    -9.38591    -7.01734    -0.00000     0.00000     0.18266
  -------------------------------------------------------------------------------------
  Total      -4.48810     3.83428    -6.24926     0.00000     0.00000    -3.09175
  in kB      -1.95162     1.66731    -2.71745     0.00000     0.00000    -1.34443
  external pressure =       -1.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E+03 -.232E-11 0.843E+03   -.144E+03 -.493E-14 -.844E+03   -.174E+01 0.000E+00 0.906E+00   0.144E-03 0.573E-12 0.645E-01
   -.146E+03 0.159E-11 -.398E+02   0.145E+03 0.571E-13 0.362E+02   0.322E+00 0.000E+00 0.327E+01   -.494E-01 -.762E-12 0.238E+00
   0.644E+02 -.481E+02 0.150E+03   -.646E+02 0.479E+02 -.154E+03   0.739E-01 0.271E+00 0.305E+01   -.491E-02 -.553E-01 0.222E+00
   0.644E+02 0.481E+02 0.150E+03   -.646E+02 -.479E+02 -.154E+03   0.739E-01 -.271E+00 0.305E+01   -.491E-02 0.553E-01 0.222E+00
   -.104E+03 -.173E-11 0.369E+02   0.104E+03 -.440E-13 -.381E+02   -.487E+00 0.000E+00 0.119E+01   0.394E-01 0.502E-12 0.143E+00
   0.157E+03 -.136E-11 0.107E+04   -.154E+03 -.400E-14 -.107E+04   -.311E+01 0.000E+00 0.585E+00   -.162E+00 0.508E-12 -.697E-01
   -.667E+02 -.986E+02 0.883E+03   0.674E+02 0.986E+02 -.885E+03   -.701E+00 -.622E-01 0.183E+01   -.413E-01 0.131E+00 0.403E-01
   -.667E+02 0.986E+02 0.883E+03   0.674E+02 -.986E+02 -.885E+03   -.701E+00 0.622E-01 0.183E+01   -.413E-01 -.131E+00 0.403E-01
   -.283E+00 -.109E+02 0.880E+02   -.232E+00 0.105E+02 -.897E+02   0.515E+00 0.345E+00 0.142E+01   0.375E-02 -.137E-01 0.281E-01
   -.283E+00 0.109E+02 0.880E+02   -.232E+00 -.105E+02 -.897E+02   0.515E+00 -.345E+00 0.142E+01   0.375E-02 0.137E-01 0.281E-01
   0.758E+01 0.524E+01 -.208E+03   -.859E+01 -.444E+01 0.207E+03   0.119E+01 -.677E+00 0.787E+00   0.906E-02 -.411E-01 0.373E-01
   0.758E+01 -.524E+01 -.208E+03   -.859E+01 0.444E+01 0.207E+03   0.119E+01 0.677E+00 0.787E+00   0.906E-02 0.411E-01 0.373E-01
   0.244E+01 0.914E-12 -.210E+03   -.207E+01 0.206E-14 0.209E+03   -.259E+00 0.000E+00 0.256E+00   -.623E-02 0.383E-12 0.188E-01
   0.224E+02 0.610E-12 -.274E+03   -.223E+02 0.752E-14 0.272E+03   -.712E-01 0.000E+00 0.230E+01   -.248E-01 -.191E-12 0.625E-01
   0.518E+01 -.222E+02 -.172E+03   -.360E+01 0.214E+02 0.172E+03   -.163E+01 0.617E+00 0.968E-01   -.578E-02 -.244E-01 0.328E-01
   0.518E+01 0.222E+02 -.172E+03   -.360E+01 -.214E+02 0.172E+03   -.163E+01 -.617E+00 0.968E-01   -.578E-02 0.244E-01 0.328E-01
   0.283E+01 0.348E+02 -.325E+03   0.245E-01 -.349E+02 0.318E+03   -.245E+01 0.312E+00 0.689E+01   -.220E-02 -.351E-01 0.103E+00
   0.283E+01 -.348E+02 -.325E+03   0.245E-01 0.349E+02 0.318E+03   -.245E+01 -.312E+00 0.689E+01   -.220E-02 0.351E-01 0.103E+00
   0.266E+02 0.435E+00 -.382E+03   -.253E+02 0.223E+01 0.381E+03   -.147E+01 -.235E+01 0.972E+00   -.108E-01 -.106E+00 0.166E+00
   0.266E+02 -.435E+00 -.382E+03   -.253E+02 -.223E+01 0.381E+03   -.147E+01 0.235E+01 0.972E+00   -.108E-01 0.106E+00 0.166E+00
   0.206E+02 0.490E+00 0.718E+03   -.208E+02 0.465E+00 -.721E+03   0.346E+00 -.531E+00 0.404E+01   -.660E-02 0.517E-01 0.725E-02
   0.206E+02 -.490E+00 0.718E+03   -.208E+02 -.465E+00 -.721E+03   0.346E+00 0.531E+00 0.404E+01   -.660E-02 -.517E-01 0.725E-02
   -.204E+02 0.380E+02 0.673E+03   0.205E+02 -.369E+02 -.677E+03   0.149E+00 -.132E+01 0.377E+01   -.336E-01 0.147E-01 0.541E-01
   -.204E+02 -.380E+02 0.673E+03   0.205E+02 0.369E+02 -.677E+03   0.149E+00 0.132E+01 0.377E+01   -.336E-01 -.147E-01 0.541E-01
   0.113E+03 -.124E-12 -.942E+01   -.113E+03 -.106E-13 0.894E+01   -.170E-01 0.000E+00 0.287E+00   -.810E-02 0.286E-12 0.190E+00
   -.291E+02 0.373E-11 -.792E+03   0.293E+02 -.339E-14 0.792E+03   -.117E+00 0.000E+00 -.440E+00   0.538E-01 0.431E-14 0.109E+00
   -.185E+02 -.844E+02 -.196E+03   0.188E+02 0.844E+02 0.194E+03   -.192E+00 0.143E+00 0.143E+01   0.163E-01 -.260E-01 0.153E+00
   -.185E+02 0.844E+02 -.196E+03   0.188E+02 -.844E+02 0.194E+03   -.192E+00 -.143E+00 0.143E+01   0.163E-01 0.260E-01 0.153E+00
   0.473E+02 -.736E-12 0.181E+03   -.462E+02 -.249E-13 -.185E+03   -.967E+00 0.000E+00 0.403E+01   0.405E-01 0.543E-12 0.174E+00
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 -----------------------------------------------------------------------------------------------
   0.691E+02 0.459E-10 -.234E+03   0.270E-12 -.246E-12 0.979E-12   -.687E+02 0.000E+00 0.226E+03   -.426E+00 -.128E-12 0.789E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.13013      8.02780      1.27253         0.169598      0.000000     -0.001008
      4.78304      8.02780      5.52586        -0.057561      0.000000     -0.030170
      5.41289     13.03691      4.10028        -0.079837      0.023215      0.026609
      5.41289      3.01869      4.10028        -0.079837     -0.023215      0.026609
      0.79231      0.00000      5.06606         0.145215      0.000000      0.114741
      2.74794      0.00000      0.27332        -0.010368      0.000000      0.007677
      2.76068      5.48542      1.36781        -0.041601      0.027398     -0.036303
      2.76068     10.57018      1.36781        -0.041601     -0.027398     -0.036303
      9.36410     11.91068      3.00486         0.023605      0.018706     -0.225808
      9.36410      4.14492      3.00486         0.023605     -0.018706     -0.225808
      1.14275     11.86583      8.61522         0.132846      0.042411      0.054322
      1.14275      4.18977      8.61522         0.132846     -0.042411      0.054322
      7.90124      0.00000      9.01417         0.052787      0.000000     -0.108014
      3.25179      8.02780      9.23987        -0.063075      0.000000      0.029675
      5.60747     12.36226      8.24658        -0.035218     -0.160971     -0.187471
      5.60747      3.69334      8.24658        -0.035218      0.160971     -0.187471
      8.39251     13.28317      7.26711         0.376081      0.191377      0.005995
      8.39251      2.77243      7.26711         0.376081     -0.191377      0.005995
      3.57383     10.80600      7.70650        -0.260648      0.157204     -0.040110
      3.57383      5.24960      7.70650        -0.260648     -0.157204     -0.040110
      9.16592      5.39896      0.60134         0.168206      0.494513      0.247257
      9.16592     10.65664      0.60134         0.168206     -0.494513      0.247257
      4.73672      2.86406      0.82507         0.203920     -0.163121      0.114105
      4.73672     13.19154      0.82507         0.203920      0.163121      0.114105
      1.58522      8.02780      5.32174        -0.100704      0.000000      0.013536
      8.12023      8.02780      9.78421         0.084873      0.000000     -0.015116
      3.14474     14.17471      6.52252         0.089505      0.004516      0.039875
      3.14474      1.88089      6.52252         0.089505     -0.004516      0.039875
      6.74912      0.00000      4.77452         0.164390      0.000000     -0.186022
      0.07507      0.00000      2.08642         0.012125      0.000000      0.278255
      5.51786      6.08975      3.40649        -0.010378     -0.012589      0.088837
      5.51786      9.96585      3.40649        -0.010378      0.012589      0.088837
      3.65318     11.62321      8.98138         0.025095     -0.004927     -0.186360
      3.65318      4.43239      8.98138         0.025095      0.004927     -0.186360
      8.87821     12.09114      8.06129        -0.149928     -0.005502     -0.195482
      8.87821      3.96446      8.06129        -0.149928      0.005502     -0.195482
      6.92999     13.15044      7.05866        -0.036872     -0.012812     -0.045474
      6.92999      2.90516      7.05866        -0.036872      0.012812     -0.045474
      8.61044     14.47472      8.21222        -0.075930      0.155077      0.112917
      8.61044      1.58088      8.21222        -0.075930     -0.155077      0.112917
      3.97765      9.39994      8.02530        -0.059804     -0.167393      0.011364
      3.97765      6.65566      8.02530        -0.059804      0.167393      0.011364
      2.17334     10.86284      7.21535         0.103791     -0.060110      0.103650
      2.17334      5.19276      7.21535         0.103791      0.060110      0.103650
      9.14422     13.50928      6.05912        -0.042811     -0.101328      0.048874
      9.14422      2.54632      6.05912        -0.042811      0.101328      0.048874
      4.57137     11.33821      6.76933         0.125393      0.048377     -0.206421
      4.57137      4.71739      6.76933         0.125393     -0.048377     -0.206421
      1.42916      8.02780      8.33833        -0.471530      0.000000      0.172031
      8.14610     10.92351      4.48800         0.066648      0.054400      0.120630
      8.14610      5.13209      4.48800         0.066648     -0.054400      0.120630
      1.59261     13.80554      8.89951        -0.123237     -0.004213      0.052991
      1.59261      2.25006      8.89951        -0.123237      0.004213      0.052991
      6.36148     10.59083      8.99631         0.144462     -0.004474      0.063770
      6.36148      5.46477      8.99631         0.144462      0.004474      0.063770
      1.34360     10.97176      4.18303        -0.037432     -0.090523     -0.110399
      1.34360      5.08384      4.18303        -0.037432      0.090523     -0.110399
      3.11546      8.02780      2.30784        -0.351899      0.000000      0.102571
      4.76770      4.25809      0.34793         0.053237     -0.024902     -0.026686
      4.76770     11.79751      0.34793         0.053237      0.024902     -0.026686
      9.28870      3.92907      0.91639        -0.005213     -0.299751      0.052592
      9.28870     12.12653      0.91639        -0.005213      0.299751      0.052592
      0.67807      5.83190     -0.25940        -0.094347     -0.021692      0.111581
      0.67807     10.22370     -0.25940        -0.094347      0.021692      0.111581
      7.86225      5.76816      0.03196         0.221345     -0.113262      0.214027
      7.86225     10.28744      0.03196         0.221345      0.113262      0.214027
      4.32408      1.94353     -0.24703         0.027062      0.002651     -0.068934
      4.32408     14.11207     -0.24703         0.027062     -0.002651     -0.068934
      6.07735      2.46133      1.36056        -0.294998      0.034465      0.007233
      6.07735     13.59427      1.36056        -0.294998     -0.034465      0.007233
      9.32832      6.01240      2.03363        -0.100892     -0.104298     -0.456186
      9.32832     10.04320      2.03363        -0.100892      0.104298     -0.456186
      3.74621      2.74120      1.98720        -0.226975      0.128113      0.239155
      3.74621     13.31440      1.98720        -0.226975     -0.128113      0.239155
      5.02564      8.02780     10.45187        -0.115720      0.000000      0.014432
      6.31695      0.00000     10.08611        -0.420146      0.000000      0.041680
     -0.39988      0.00000     10.65738        -0.207634      0.000000     -0.682228
      1.29475      2.62514      3.24059        -0.055215      0.107804     -0.159269
      1.29475     13.43046      3.24059        -0.055215     -0.107804     -0.159269
      6.02092     13.39030      9.89841        -0.134096      0.046657      0.185606
      6.02092      2.66530      9.89841        -0.134096     -0.046657      0.185606
      0.85413     10.59625     10.17666         0.141433     -0.112436      0.051382
      0.85413      5.45935     10.17666         0.141433      0.112436      0.051382
      7.98639      2.58271      3.05003         0.066033     -0.129725     -0.030795
      7.98639     13.47289      3.05003         0.066033      0.129725     -0.030795
      5.43858      0.00000      7.39122         0.097342      0.000000      0.177343
      1.43652      8.02780      7.32314        -0.009847      0.000000     -0.056105
      0.48168      8.02780      8.64110         0.450763      0.000000     -0.050047
      7.31442     10.53321      4.07244        -0.010449     -0.000253      0.003765
      7.31442      5.52239      4.07244        -0.010449      0.000253      0.003765
      8.71041     10.15593      4.69788        -0.117934      0.012180     -0.091024
      8.71041      5.89967      4.69788        -0.117934     -0.012180     -0.091024
      2.22389     14.02369      8.08759        -0.091675      0.046151      0.104269
      2.22389      2.03191      8.08759        -0.091675     -0.046151      0.104269
      0.73804     14.26405      8.68660         0.083612     -0.031459     -0.011420
      0.73804      1.79155      8.68660         0.083612      0.031459     -0.011420
      7.21717     10.10828      8.98917        -0.047209      0.192794     -0.036474
      7.21717      5.94732      8.98917        -0.047209     -0.192794     -0.036474
      5.68121      9.89236      8.90428        -0.068263     -0.051795      0.019670
      5.68121      6.16324      8.90428        -0.068263      0.051795      0.019670
      1.35358     10.01252      4.41694         0.039239     -0.017197      0.004657
      1.35358      6.04308      4.41694         0.039239      0.017197      0.004657
      1.56974     11.44327      5.00081         0.165255      0.129036      0.096909
      1.56974      4.61233      5.00081         0.165255     -0.129036      0.096909
      2.59406      8.02780      3.13931         0.025005      0.000000     -0.145523
      4.04612      8.02780      2.59829         0.207946      0.000000      0.121129
      4.91836      8.02780     11.42257        -0.044102      0.000000     -0.078864
      6.01497      8.02780     10.27933         0.011834      0.000000     -0.042300
      5.25866      0.00000      8.34409         0.137045      0.000000      0.027550
     -0.60821      0.00000     11.59345        -0.204245      0.000000      0.553937
      5.35317      0.00000     10.20949         0.220058      0.000000      0.183299
      0.56157      0.00000     10.56631         0.389930      0.000000     -0.045449
      2.16447      2.83071      2.78381        -0.060245     -0.308451     -0.027695
      2.16447     13.22489      2.78381        -0.060245      0.308451     -0.027695
      0.96557      1.80067      2.79273         0.080336      0.099982     -0.148149
      0.96557     14.25493      2.79273         0.080336     -0.099982     -0.148149
      5.70895     13.14273     10.78497        -0.004306     -0.134009     -0.114516
      5.70895      2.91287     10.78497        -0.004306      0.134009     -0.114516
      6.17338     14.37811      9.91884         0.101991      0.209726      0.151288
      6.17338      1.67749      9.91884         0.101991     -0.209726      0.151288
     -0.00116     10.13122     10.31586         0.030495     -0.071510     -0.103757
     -0.00116      5.92438     10.31586         0.030495      0.071510     -0.103757
      1.54817      9.89998     10.35628        -0.205844      0.202757      0.033285
      1.54817      6.15562     10.35628        -0.205844     -0.202757      0.033285
      8.39423      1.68999      2.95074        -0.000034      0.156248     -0.072622
      8.39423     14.36561      2.95074        -0.000034     -0.156248     -0.072622
      7.35670      2.61330      2.24880        -0.045365      0.110410      0.014055
      7.35670     13.44230      2.24880        -0.045365     -0.110410      0.014055
      6.35755      0.00000      6.02779        -0.017139      0.000000      0.064581
      4.54157      0.00000      6.96990        -0.000602      0.000000     -0.060215
 -----------------------------------------------------------------------------------
    total drift:                                0.041244      0.000000      0.037090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.5717858975 eV

  energy  without entropy=     -667.5208141477  energy(sigma->0) =     -667.54630002
 
 d Force = 0.1037532E+00[ 0.330E-01, 0.174E+00]  d Energy = 0.1033304E+00 0.423E-03
 d Force = 0.3197363E+02[ 0.343E+02, 0.297E+02]  d Ewald  = 0.3197082E+02 0.280E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1235839E-01  (-0.8173703E+00)
 number of electron     559.9999995 magnetization 
 augmentation part       34.6312629 magnetization 

  free energy =  -0.659321020788E+03  energy without entropy=  -0.659269768334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1250087E+00  (-0.1223307E+00)
 number of electron     559.9999997 magnetization 
 augmentation part       34.4397192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1261
  0.1261

  free energy =  -0.659446029487E+03  energy without entropy=  -0.659384333641E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1020641E+00  (-0.1158181E+00)
 number of electron     559.9999995 magnetization 
 augmentation part       34.6900738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2408
  0.3807  0.1008

  free energy =  -0.659343965396E+03  energy without entropy=  -0.659297790524E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.3243588E-02  (-0.2838067E-01)
 number of electron     559.9999994 magnetization 
 augmentation part       34.5842216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3380
  0.7982  0.1079  0.1079

  free energy =  -0.659347208985E+03  energy without entropy=  -0.659293311720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.9845089E-02  (-0.1089972E-01)
 number of electron     559.9999995 magnetization 
 augmentation part       34.6230193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5781
  1.0518  1.0518  0.1045  0.1045

  free energy =  -0.659337363896E+03  energy without entropy=  -0.659286738082E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1146090E-03  (-0.1295063E-02)
 number of electron     559.9999995 magnetization 
 augmentation part       34.6143074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  1.8303  0.9245  0.8269  0.1042  0.1042

  free energy =  -0.659337249287E+03  energy without entropy=  -0.659285870898E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1538245E-03  (-0.2267835E-03)
 number of electron     559.9999995 magnetization 
 augmentation part       34.6143074 magnetization 

  free energy =  -0.659337095463E+03  energy without entropy=  -0.659285952349E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4777       2 -39.3401       3 -38.4468       4 -38.4468       5 -39.3524
       6 -37.7342       7 -37.3810       8 -37.3810       9 -42.0239      10 -42.0239
      11 -44.6780      12 -44.6780      13 -44.9175      14 -44.7653      15 -44.7185
      16 -44.7185      17 -99.7305      18 -99.7305      19-100.2524      20-100.2524
      21 -96.1723      22 -96.1723      23 -96.2057      24 -96.2057      25 -97.3663
      26 -98.5289      27 -97.1027      28 -97.1027      29 -98.5839      30 -96.5082
      31 -96.1261      32 -96.1261      33 -79.7550      34 -79.7550      35 -79.4319
      36 -79.4319      37 -79.5421      38 -79.5421      39 -79.6355      40 -79.6355
      41 -80.0895      42 -80.0895      43 -79.9308      44 -79.9308      45 -78.7888
      46 -78.7888      47 -79.6674      48 -79.6674      49 -79.9741      50 -78.3326
      51 -78.3326      52 -79.7322      53 -79.7322      54 -80.4916      55 -80.4916
      56 -78.8080      57 -78.8080      58 -77.8311      59 -75.8407      60 -75.8407
      61 -76.0639      62 -76.0639      63 -75.7988      64 -75.7988      65 -75.8638
      66 -75.8638      67 -75.8340      68 -75.8340      69 -76.0282      70 -76.0282
      71 -75.8956      72 -75.8956      73 -75.9835      74 -75.9835      75 -80.9047
      76 -79.7488      77 -81.8072      78 -77.9970      79 -77.9970      80 -81.1138
      81 -81.1138      82 -81.0981      83 -81.0981      84 -77.7361      85 -77.7361
      86 -79.4733      87 -42.6629      88 -43.4334      89 -41.2800      90 -41.2800
      91 -42.4152      92 -42.4152      93 -42.0386      94 -42.0386      95 -43.4100
      96 -43.4100      97 -44.0105      98 -44.0105      99 -44.1690     100 -44.1690
     101 -42.2292     102 -42.2292     103 -42.7160     104 -42.7160     105 -41.7538
     106 -41.7043     107 -44.6515     108 -43.9008     109 -43.7964     110 -45.8198
     111 -44.5951     112 -45.6280     113 -41.0730     114 -41.0730     115 -41.5050
     116 -41.5050     117 -45.0863     118 -45.0863     119 -44.1576     120 -44.1576
     121 -44.5323     122 -44.5323     123 -44.2945     124 -44.2945     125 -41.5012
     126 -41.5012     127 -40.4270     128 -40.4270     129 -41.9234     130 -42.6284
 
 
 
 E-fermi :  -2.0916     XC(G=0):  -4.2051     alpha+bet : -3.1975

 Fermi energy:        -2.0915563494

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0657      2.00000
      2     -32.0525      2.00000
      3     -31.1636      2.00000
      4     -31.1636      2.00000
      5     -30.4532      2.00000
      6     -30.1910      2.00000
      7     -30.1195      2.00000
      8     -30.1183      2.00000
      9     -28.7827      2.00000
     10     -28.7738      2.00000
     11     -28.0877      2.00000
     12     -28.0833      2.00000
     13     -26.5480      2.00000
     14     -25.8101      2.00000
     15     -25.7509      2.00000
     16     -25.5983      2.00000
     17     -25.5939      2.00000
     18     -25.4252      2.00000
     19     -25.1820      2.00000
     20     -25.1622      2.00000
     21     -24.7443      2.00000
     22     -24.7351      2.00000
     23     -24.6461      2.00000
     24     -24.5924      2.00000
     25     -24.5911      2.00000
     26     -24.5543      2.00000
     27     -24.5483      2.00000
     28     -24.5473      2.00000
     29     -24.3712      2.00000
     30     -24.3451      2.00000
     31     -24.3383      2.00000
     32     -24.2482      2.00000
     33     -24.2137      2.00000
     34     -24.2126      2.00000
     35     -24.0727      2.00000
     36     -24.0722      2.00000
     37     -23.8576      2.00000
     38     -23.8546      2.00000
     39     -23.7802      2.00000
     40     -23.7393      2.00000
     41     -23.7156      2.00000
     42     -23.5248      2.00000
     43     -23.5224      2.00000
     44     -22.9544      2.00000
     45     -22.9541      2.00000
     46     -22.5894      2.00000
     47     -22.5832      2.00000
     48     -22.5808      2.00000
     49     -22.3392      2.00000
     50     -22.3364      2.00000
     51     -20.6682      2.00000
     52     -20.6663      2.00000
     53     -20.4790      2.00000
     54     -20.4758      2.00000
     55     -20.4547      2.00000
     56     -20.4535      2.00000
     57     -20.4282      2.00000
     58     -20.4258      2.00000
     59     -20.2066      2.00000
     60     -20.2060      2.00000
     61     -19.9724      2.00000
     62     -19.9684      2.00000
     63     -18.7186      2.00000
     64     -17.9953      2.00000
     65     -16.9479      2.00000
     66     -16.7767      2.00000
     67     -16.6869      2.00000
     68     -16.1737      2.00000
     69     -15.9809      2.00000
     70     -15.9011      2.00000
     71     -15.6125      2.00000
     72     -15.5644      2.00000
     73     -15.5056      2.00000
     74     -15.4364      2.00000
     75     -15.3567      2.00000
     76     -15.3469      2.00000
     77     -14.6883      2.00000
     78     -14.6834      2.00000
     79     -14.6517      2.00000
     80     -14.6512      2.00000
     81     -14.6346      2.00000
     82     -14.6311      2.00000
     83     -14.5037      2.00000
     84     -14.4480      2.00000
     85     -14.1890      2.00000
     86     -14.1587      2.00000
     87     -14.0350      2.00000
     88     -14.0219      2.00000
     89     -13.9205      2.00000
     90     -13.9204      2.00000
     91     -13.7636      2.00000
     92     -13.7449      2.00000
     93     -13.7195      2.00000
     94     -13.7194      2.00000
     95     -13.6930      2.00000
     96     -13.6531      2.00000
     97     -13.6199      2.00000
     98     -13.6150      2.00000
     99     -13.5761      2.00000
    100     -13.5723      2.00000
    101     -13.5157      2.00000
    102     -13.3296      2.00000
    103     -13.3226      2.00000
    104     -13.3121      2.00000
    105     -13.0620      2.00000
    106     -13.0210      2.00000
    107     -12.3694      2.00000
    108     -12.2396      2.00000
    109     -12.2149      2.00000
    110     -12.1277      2.00000
    111     -12.0934      2.00000
    112     -12.0627      2.00000
    113     -11.8568      2.00000
    114     -11.7593      2.00000
    115     -11.7297      2.00000
    116     -11.7047      2.00000
    117     -11.6187      2.00000
    118     -11.5607      2.00000
    119     -11.5332      2.00000
    120     -11.4383      2.00000
    121     -11.4379      2.00000
    122     -11.3242      2.00000
    123     -11.2660      2.00000
    124     -11.1138      2.00000
    125     -11.0052      2.00000
    126     -11.0039      2.00000
    127     -10.9814      2.00000
    128     -10.9421      2.00000
    129     -10.7732      2.00000
    130     -10.7595      2.00000
    131     -10.7321      2.00000
    132     -10.7110      2.00000
    133     -10.5169      2.00000
    134     -10.4930      2.00000
    135     -10.4894      2.00000
    136     -10.3635      2.00000
    137     -10.2111      2.00000
    138     -10.2000      2.00000
    139     -10.1704      2.00000
    140     -10.0810      2.00000
    141     -10.0731      2.00000
    142     -10.0602      2.00000
    143     -10.0579      2.00000
    144      -9.8795      2.00000
    145      -9.6465      2.00000
    146      -9.5790      2.00000
    147      -9.4065      2.00000
    148      -9.3753      2.00000
    149      -9.1669      2.00000
    150      -9.1638      2.00000
    151      -8.8194      2.00000
    152      -8.7752      2.00000
    153      -8.6730      2.00000
    154      -8.6231      2.00000
    155      -8.5572      2.00000
    156      -8.5247      2.00000
    157      -8.5173      2.00000
    158      -8.4575      2.00000
    159      -8.4120      2.00000
    160      -8.3286      2.00000
    161      -8.2547      2.00000
    162      -8.2523      2.00000
    163      -8.2222      2.00000
    164      -8.2140      2.00000
    165      -8.1506      2.00000
    166      -8.1147      2.00000
    167      -8.1092      2.00000
    168      -8.0402      2.00000
    169      -7.9766      2.00000
    170      -7.9240      2.00000
    171      -7.9169      2.00000
    172      -7.8993      2.00000
    173      -7.8905      2.00000
    174      -7.8495      2.00000
    175      -7.7857      2.00000
    176      -7.7462      2.00000
    177      -7.7244      2.00000
    178      -7.6958      2.00000
    179      -7.6930      2.00000
    180      -7.6756      2.00000
    181      -7.6742      2.00000
    182      -7.6334      2.00000
    183      -7.6070      2.00000
    184      -7.4509      2.00000
    185      -7.4082      2.00000
    186      -7.4036      2.00000
    187      -7.3788      2.00000
    188      -7.3378      2.00000
    189      -7.2901      2.00000
    190      -7.2866      2.00000
    191      -7.2853      2.00000
    192      -7.2322      2.00000
    193      -7.2301      2.00000
    194      -7.1896      2.00000
    195      -7.1098      2.00000
    196      -7.0758      2.00000
    197      -7.0598      2.00000
    198      -7.0249      2.00000
    199      -7.0066      2.00000
    200      -6.8692      2.00000
    201      -6.7351      2.00000
    202      -6.7073      2.00000
    203      -6.6895      2.00000
    204      -6.5384      2.00000
    205      -6.5235      2.00000
    206      -6.4599      2.00000
    207      -6.4283      2.00000
    208      -6.3844      2.00000
    209      -6.3339      2.00000
    210      -6.2756      2.00000
    211      -6.2560      2.00000
    212      -6.1840      2.00000
    213      -6.1620      2.00000
    214      -6.0430      2.00000
    215      -6.0289      2.00000
    216      -5.9869      2.00000
    217      -5.9841      2.00000
    218      -5.8542      2.00000
    219      -5.8392      2.00000
    220      -5.7162      2.00000
    221      -5.7055      2.00000
    222      -5.6127      2.00000
    223      -5.5867      2.00000
    224      -5.5638      2.00000
    225      -5.4773      2.00000
    226      -5.3731      2.00000
    227      -5.3410      2.00000
    228      -5.2299      2.00000
    229      -5.1234      2.00000
    230      -5.0541      2.00000
    231      -5.0405      2.00000
    232      -5.0215      2.00000
    233      -5.0051      2.00000
    234      -5.0013      2.00000
    235      -4.9313      2.00000
    236      -4.9098      2.00000
    237      -4.8697      2.00000
    238      -4.8553      2.00000
    239      -4.7479      2.00000
    240      -4.6197      2.00000
    241      -4.5386      2.00000
    242      -4.5297      2.00000
    243      -4.5197      2.00000
    244      -4.4729      2.00000
    245      -4.3952      2.00000
    246      -4.3524      2.00000
    247      -4.3302      2.00000
    248      -4.3031      2.00000
    249      -4.2797      2.00000
    250      -4.2723      2.00000
    251      -4.2607      2.00000
    252      -4.2417      2.00000
    253      -4.1992      2.00000
    254      -4.1692      2.00000
    255      -4.1477      2.00000
    256      -4.1225      2.00000
    257      -4.1200      2.00000
    258      -4.0598      2.00000
    259      -4.0219      2.00000
    260      -3.9916      2.00000
    261      -3.9739      2.00000
    262      -3.9496      2.00000
    263      -3.8608      2.00000
    264      -3.8416      2.00000
    265      -3.8106      2.00000
    266      -3.8026      2.00000
    267      -3.7737      2.00000
    268      -3.6603      2.00000
    269      -2.5340      2.00000
    270      -2.4787      2.00000
    271      -2.3339      2.00000
    272      -2.3237      2.00000
    273      -2.2704      2.00000
    274      -2.2576      2.00000
    275      -2.2283      1.99989
    276      -2.2160      1.99957
    277      -2.1802      1.98780
    278      -2.1620      1.95357
    279      -2.1408      1.83670
    280      -2.1297      1.71974
    281      -2.1092      1.38236
    282      -1.1554      0.00000
    283      -0.4003      0.00000
    284      -0.0659      0.00000
    285       0.1406      0.00000
    286       0.3234      0.00000
    287       0.3879      0.00000
    288       0.6260      0.00000
    289       0.9339      0.00000
    290       1.1176      0.00000
    291       1.2112      0.00000
    292       1.2918      0.00000
    293       1.4403      0.00000
    294       1.5412      0.00000
    295       1.7892      0.00000
    296       1.8590      0.00000
    297       1.9825      0.00000
    298       2.0513      0.00000
    299       2.1156      0.00000
    300       2.2070      0.00000
    301       2.2473      0.00000
    302       2.3183      0.00000
    303       2.3369      0.00000
    304       2.3681      0.00000
    305       2.3959      0.00000
    306       2.4150      0.00000
    307       2.4910      0.00000
    308       2.5221      0.00000
    309       2.5875      0.00000
    310       2.6063      0.00000
    311       2.6364      0.00000
    312       2.7415      0.00000
    313       2.8178      0.00000
    314       2.8848      0.00000
    315       2.8927      0.00000
    316       2.9190      0.00000
    317       2.9695      0.00000
    318       3.0633      0.00000
    319       3.0806      0.00000
    320       3.1013      0.00000
    321       3.1709      0.00000
    322       3.1955      0.00000
    323       3.2899      0.00000
    324       3.3119      0.00000
    325       3.3535      0.00000
    326       3.3546      0.00000
    327       3.3632      0.00000
    328       3.4625      0.00000
    329       3.4901      0.00000
    330       3.4938      0.00000
    331       3.5419      0.00000
    332       3.5844      0.00000
    333       3.6218      0.00000
    334       3.7110      0.00000
    335       3.7253      0.00000
    336       3.7429      0.00000
    337       3.7458      0.00000
    338       3.8050      0.00000
    339       3.8563      0.00000
    340       3.8692      0.00000
    341       3.8957      0.00000
    342       3.8984      0.00000
    343       3.9209      0.00000
    344       3.9493      0.00000
    345       3.9622      0.00000
    346       4.0250      0.00000
    347       4.0902      0.00000
    348       4.1131      0.00000
    349       4.1275      0.00000
    350       4.1946      0.00000
    351       4.1950      0.00000
    352       4.2426      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0657      2.00000
      2     -32.0525      2.00000
      3     -31.1636      2.00000
      4     -31.1636      2.00000
      5     -30.4532      2.00000
      6     -30.1910      2.00000
      7     -30.1195      2.00000
      8     -30.1183      2.00000
      9     -28.7826      2.00000
     10     -28.7738      2.00000
     11     -28.0879      2.00000
     12     -28.0834      2.00000
     13     -26.5480      2.00000
     14     -25.8101      2.00000
     15     -25.7508      2.00000
     16     -25.5985      2.00000
     17     -25.5940      2.00000
     18     -25.4251      2.00000
     19     -25.1818      2.00000
     20     -25.1620      2.00000
     21     -24.7434      2.00000
     22     -24.7340      2.00000
     23     -24.6468      2.00000
     24     -24.5926      2.00000
     25     -24.5913      2.00000
     26     -24.5556      2.00000
     27     -24.5479      2.00000
     28     -24.5469      2.00000
     29     -24.3706      2.00000
     30     -24.3442      2.00000
     31     -24.3357      2.00000
     32     -24.2480      2.00000
     33     -24.2174      2.00000
     34     -24.2154      2.00000
     35     -24.0718      2.00000
     36     -24.0708      2.00000
     37     -23.8578      2.00000
     38     -23.8547      2.00000
     39     -23.7794      2.00000
     40     -23.7392      2.00000
     41     -23.7162      2.00000
     42     -23.5248      2.00000
     43     -23.5224      2.00000
     44     -22.9544      2.00000
     45     -22.9541      2.00000
     46     -22.5951      2.00000
     47     -22.5889      2.00000
     48     -22.5809      2.00000
     49     -22.3326      2.00000
     50     -22.3298      2.00000
     51     -20.6682      2.00000
     52     -20.6663      2.00000
     53     -20.4779      2.00000
     54     -20.4747      2.00000
     55     -20.4537      2.00000
     56     -20.4526      2.00000
     57     -20.4297      2.00000
     58     -20.4272      2.00000
     59     -20.2088      2.00000
     60     -20.2081      2.00000
     61     -19.9725      2.00000
     62     -19.9684      2.00000
     63     -18.7186      2.00000
     64     -17.9952      2.00000
     65     -16.9479      2.00000
     66     -16.7770      2.00000
     67     -16.6870      2.00000
     68     -16.1733      2.00000
     69     -15.9809      2.00000
     70     -15.9010      2.00000
     71     -15.6126      2.00000
     72     -15.5642      2.00000
     73     -15.5061      2.00000
     74     -15.4367      2.00000
     75     -15.3567      2.00000
     76     -15.3465      2.00000
     77     -14.6871      2.00000
     78     -14.6831      2.00000
     79     -14.6510      2.00000
     80     -14.6509      2.00000
     81     -14.6341      2.00000
     82     -14.6303      2.00000
     83     -14.5027      2.00000
     84     -14.4399      2.00000
     85     -14.1705      2.00000
     86     -14.1527      2.00000
     87     -14.0558      2.00000
     88     -14.0350      2.00000
     89     -13.9210      2.00000
     90     -13.9205      2.00000
     91     -13.7676      2.00000
     92     -13.7470      2.00000
     93     -13.7195      2.00000
     94     -13.7173      2.00000
     95     -13.6953      2.00000
     96     -13.6493      2.00000
     97     -13.6185      2.00000
     98     -13.6166      2.00000
     99     -13.5752      2.00000
    100     -13.5744      2.00000
    101     -13.5158      2.00000
    102     -13.3768      2.00000
    103     -13.3390      2.00000
    104     -13.2729      2.00000
    105     -13.0423      2.00000
    106     -13.0026      2.00000
    107     -12.3855      2.00000
    108     -12.2101      2.00000
    109     -12.2005      2.00000
    110     -12.1735      2.00000
    111     -12.0968      2.00000
    112     -12.0632      2.00000
    113     -11.8435      2.00000
    114     -11.7667      2.00000
    115     -11.7647      2.00000
    116     -11.7540      2.00000
    117     -11.5975      2.00000
    118     -11.5570      2.00000
    119     -11.5398      2.00000
    120     -11.3978      2.00000
    121     -11.3945      2.00000
    122     -11.3240      2.00000
    123     -11.2721      2.00000
    124     -11.1071      2.00000
    125     -11.0054      2.00000
    126     -10.9775      2.00000
    127     -10.7847      2.00000
    128     -10.7735      2.00000
    129     -10.7374      2.00000
    130     -10.7280      2.00000
    131     -10.7253      2.00000
    132     -10.7251      2.00000
    133     -10.6677      2.00000
    134     -10.5886      2.00000
    135     -10.5118      2.00000
    136     -10.4770      2.00000
    137     -10.4517      2.00000
    138     -10.3693      2.00000
    139     -10.1610      2.00000
    140     -10.0957      2.00000
    141     -10.0760      2.00000
    142     -10.0660      2.00000
    143     -10.0599      2.00000
    144      -9.8547      2.00000
    145      -9.4514      2.00000
    146      -9.4141      2.00000
    147      -9.4131      2.00000
    148      -9.3942      2.00000
    149      -9.0985      2.00000
    150      -9.0941      2.00000
    151      -8.8562      2.00000
    152      -8.8242      2.00000
    153      -8.6633      2.00000
    154      -8.6191      2.00000
    155      -8.5974      2.00000
    156      -8.5505      2.00000
    157      -8.5314      2.00000
    158      -8.5153      2.00000
    159      -8.4325      2.00000
    160      -8.3430      2.00000
    161      -8.2821      2.00000
    162      -8.2350      2.00000
    163      -8.2105      2.00000
    164      -8.1920      2.00000
    165      -8.1544      2.00000
    166      -8.0995      2.00000
    167      -8.0898      2.00000
    168      -7.9986      2.00000
    169      -7.9359      2.00000
    170      -7.9242      2.00000
    171      -7.9102      2.00000
    172      -7.8584      2.00000
    173      -7.8435      2.00000
    174      -7.8380      2.00000
    175      -7.8227      2.00000
    176      -7.8209      2.00000
    177      -7.7545      2.00000
    178      -7.7188      2.00000
    179      -7.7084      2.00000
    180      -7.6719      2.00000
    181      -7.6688      2.00000
    182      -7.6199      2.00000
    183      -7.5580      2.00000
    184      -7.4405      2.00000
    185      -7.4086      2.00000
    186      -7.4048      2.00000
    187      -7.3944      2.00000
    188      -7.3286      2.00000
    189      -7.2802      2.00000
    190      -7.2768      2.00000
    191      -7.2754      2.00000
    192      -7.2422      2.00000
    193      -7.2404      2.00000
    194      -7.1778      2.00000
    195      -7.1186      2.00000
    196      -7.0859      2.00000
    197      -7.0599      2.00000
    198      -7.0319      2.00000
    199      -7.0228      2.00000
    200      -6.8540      2.00000
    201      -6.7275      2.00000
    202      -6.7052      2.00000
    203      -6.6803      2.00000
    204      -6.5443      2.00000
    205      -6.5295      2.00000
    206      -6.4727      2.00000
    207      -6.4525      2.00000
    208      -6.3670      2.00000
    209      -6.3254      2.00000
    210      -6.2849      2.00000
    211      -6.2630      2.00000
    212      -6.1950      2.00000
    213      -6.1487      2.00000
    214      -6.0309      2.00000
    215      -6.0298      2.00000
    216      -5.9728      2.00000
    217      -5.9726      2.00000
    218      -5.8584      2.00000
    219      -5.8420      2.00000
    220      -5.7079      2.00000
    221      -5.6959      2.00000
    222      -5.6185      2.00000
    223      -5.5846      2.00000
    224      -5.5577      2.00000
    225      -5.4871      2.00000
    226      -5.3736      2.00000
    227      -5.3484      2.00000
    228      -5.2277      2.00000
    229      -5.1512      2.00000
    230      -5.0685      2.00000
    231      -5.0463      2.00000
    232      -5.0256      2.00000
    233      -5.0085      2.00000
    234      -5.0007      2.00000
    235      -4.9361      2.00000
    236      -4.9160      2.00000
    237      -4.8804      2.00000
    238      -4.8585      2.00000
    239      -4.7639      2.00000
    240      -4.6337      2.00000
    241      -4.5370      2.00000
    242      -4.5269      2.00000
    243      -4.5181      2.00000
    244      -4.4655      2.00000
    245      -4.3918      2.00000
    246      -4.3542      2.00000
    247      -4.3319      2.00000
    248      -4.3230      2.00000
    249      -4.2997      2.00000
    250      -4.2541      2.00000
    251      -4.2466      2.00000
    252      -4.2267      2.00000
    253      -4.1817      2.00000
    254      -4.1715      2.00000
    255      -4.1643      2.00000
    256      -4.1176      2.00000
    257      -4.1159      2.00000
    258      -4.0713      2.00000
    259      -4.0255      2.00000
    260      -3.9978      2.00000
    261      -3.9848      2.00000
    262      -3.9739      2.00000
    263      -3.8630      2.00000
    264      -3.8435      2.00000
    265      -3.8020      2.00000
    266      -3.8018      2.00000
    267      -3.7752      2.00000
    268      -3.6600      2.00000
    269      -2.5335      2.00000
    270      -2.4774      2.00000
    271      -2.3220      2.00000
    272      -2.3138      2.00000
    273      -2.2596      2.00000
    274      -2.2495      1.99999
    275      -2.2429      1.99998
    276      -2.2264      1.99986
    277      -2.1821      1.98953
    278      -2.1646      1.96120
    279      -2.1314      1.73969
    280      -2.1106      1.40908
    281      -2.0100      0.02103
    282      -0.8843      0.00000
    283      -0.5767      0.00000
    284      -0.2188      0.00000
    285      -0.2154      0.00000
    286       0.0930      0.00000
    287       0.7458      0.00000
    288       0.9239      0.00000
    289       0.9390      0.00000
    290       1.0951      0.00000
    291       1.2099      0.00000
    292       1.2539      0.00000
    293       1.5793      0.00000
    294       1.6213      0.00000
    295       1.7528      0.00000
    296       1.8230      0.00000
    297       1.8608      0.00000
    298       1.9167      0.00000
    299       2.0170      0.00000
    300       2.0851      0.00000
    301       2.2560      0.00000
    302       2.2933      0.00000
    303       2.3200      0.00000
    304       2.4227      0.00000
    305       2.4727      0.00000
    306       2.5760      0.00000
    307       2.6064      0.00000
    308       2.6417      0.00000
    309       2.6762      0.00000
    310       2.7316      0.00000
    311       2.7912      0.00000
    312       2.8270      0.00000
    313       2.8372      0.00000
    314       2.8676      0.00000
    315       2.9472      0.00000
    316       2.9861      0.00000
    317       3.0177      0.00000
    318       3.0403      0.00000
    319       3.1086      0.00000
    320       3.1621      0.00000
    321       3.1888      0.00000
    322       3.1904      0.00000
    323       3.2050      0.00000
    324       3.2760      0.00000
    325       3.3416      0.00000
    326       3.3442      0.00000
    327       3.3646      0.00000
    328       3.3934      0.00000
    329       3.4498      0.00000
    330       3.4689      0.00000
    331       3.4874      0.00000
    332       3.5301      0.00000
    333       3.5832      0.00000
    334       3.6077      0.00000
    335       3.6258      0.00000
    336       3.6872      0.00000
    337       3.7034      0.00000
    338       3.7260      0.00000
    339       3.8364      0.00000
    340       3.8451      0.00000
    341       3.8651      0.00000
    342       3.9433      0.00000
    343       3.9456      0.00000
    344       3.9836      0.00000
    345       4.0019      0.00000
    346       4.0188      0.00000
    347       4.0469      0.00000
    348       4.0653      0.00000
    349       4.1158      0.00000
    350       4.1207      0.00000
    351       4.1956      0.00000
    352       4.2131      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.642  -0.324   0.000  -0.002   0.004   0.000  -0.002   0.003
 -0.324  -1.846   0.000  -0.002   0.005   0.000  -0.002   0.005
  0.000   0.000 -17.296   0.000  -0.000 -17.031   0.000  -0.000
 -0.002  -0.002   0.000 -17.313  -0.004   0.000 -17.046  -0.004
  0.004   0.005  -0.000  -0.004 -17.317  -0.000  -0.004 -17.050
  0.000   0.000 -17.031   0.000  -0.000 -16.762   0.000  -0.000
 -0.002  -0.002   0.000 -17.046  -0.004   0.000 -16.777  -0.004
  0.003   0.005  -0.000  -0.004 -17.050  -0.000  -0.004 -16.781
 -0.000  -0.000   0.004  -0.000   0.000   0.004  -0.000   0.000
  0.000   0.000  -0.002   0.000  -0.000  -0.002   0.000  -0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.002
 -0.003  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.002
 -0.008  -0.002  -0.000   0.000   0.005  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.039   0.070   0.000   0.039  -0.071   0.000   0.000   0.002   0.002   0.006
 -0.006   0.196   0.000   0.062  -0.154   0.000  -0.042   0.114   0.000   0.000  -0.008  -0.014  -0.018
  0.000   0.000   4.037   0.000   0.000  -1.901   0.000   0.000  -0.065   0.065   0.000   0.000   0.000
 -0.039   0.062   0.000   2.787  -0.497   0.000  -0.842   0.440   0.000   0.000  -0.007  -0.016  -0.041
  0.070  -0.154   0.000  -0.497   2.507   0.000   0.440  -0.609   0.000   0.000   0.026  -0.013   0.004
  0.000   0.000  -1.901   0.000   0.000   1.782   0.000   0.000   0.052  -0.053   0.000   0.000   0.000
  0.039  -0.042   0.000  -0.842   0.440   0.000   0.907  -0.386   0.000   0.000   0.012   0.008   0.036
 -0.071   0.114   0.000   0.440  -0.609   0.000  -0.386   0.718   0.000   0.000  -0.019   0.014  -0.011
  0.000   0.000  -0.065   0.000   0.000   0.052   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.065   0.000   0.000  -0.053   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000  -0.007   0.026   0.000   0.012  -0.019   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.014   0.000  -0.016  -0.013   0.000   0.008   0.014   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.018   0.000  -0.041   0.004   0.000   0.036  -0.011   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196291
  Edisp (eV):   -8.23878

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89262.70895 87660.11068-99711.87612     0.00000     0.00000    58.92570
  Hartree 98322.83718 97454.94350-86272.88784    -0.00000    -0.00000   120.71759
  E(xc)   -2500.53008 -2504.74898 -2505.00327    -0.00000     0.00000     0.09527
  Local  ************************178253.67158    -0.00000    -0.00000  -190.72265
  n-local  -661.40142  -676.51151  -678.92057    -0.00000     0.00000    -4.57860
  augment   148.92749   160.25110   162.36642    -0.00000     0.00000    -0.60323
  Kinetic 10091.65961 10297.52989 10284.65605    -0.00000    -0.00000    13.11074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.56854    -9.38691    -6.99812    -0.00000     0.00000     0.18016
  -------------------------------------------------------------------------------------
  Total      -5.27581     3.85527    -6.34395     0.00000     0.00000    -2.87502
  in kB      -2.29415     1.67644    -2.75862     0.00000     0.00000    -1.25018
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.145E+03 -.133E-11 0.842E+03   -.143E+03 -.974E-14 -.843E+03   -.174E+01 0.000E+00 0.903E+00   0.477E-02 0.106E-12 -.139E-01
   -.146E+03 0.566E-12 -.395E+02   0.146E+03 -.158E-13 0.360E+02   0.312E+00 0.000E+00 0.326E+01   -.804E-02 -.942E-13 0.435E-01
   0.640E+02 -.478E+02 0.150E+03   -.642E+02 0.476E+02 -.153E+03   0.770E-01 0.265E+00 0.307E+01   0.524E-02 -.172E-01 0.394E-01
   0.640E+02 0.478E+02 0.150E+03   -.642E+02 -.476E+02 -.153E+03   0.770E-01 -.265E+00 0.307E+01   0.524E-02 0.172E-01 0.394E-01
   -.104E+03 0.567E-13 0.374E+02   0.104E+03 -.186E-13 -.385E+02   -.461E+00 0.000E+00 0.116E+01   0.130E-01 -.863E-12 0.206E-01
   0.157E+03 0.418E-12 0.107E+04   -.154E+03 0.360E-13 -.107E+04   -.313E+01 0.000E+00 0.545E+00   -.513E-01 -.952E-12 -.408E-01
   -.669E+02 -.990E+02 0.884E+03   0.676E+02 0.991E+02 -.886E+03   -.690E+00 -.375E-01 0.179E+01   -.218E-01 0.379E-01 -.224E-01
   -.669E+02 0.990E+02 0.884E+03   0.676E+02 -.991E+02 -.886E+03   -.690E+00 0.375E-01 0.179E+01   -.218E-01 -.379E-01 -.224E-01
   -.416E-01 -.110E+02 0.879E+02   -.447E+00 0.106E+02 -.896E+02   0.492E+00 0.334E+00 0.142E+01   -.117E-02 -.358E-02 -.394E-02
   -.416E-01 0.110E+02 0.879E+02   -.447E+00 -.106E+02 -.896E+02   0.492E+00 -.334E+00 0.142E+01   -.117E-02 0.358E-02 -.394E-02
   0.749E+01 0.504E+01 -.208E+03   -.850E+01 -.428E+01 0.207E+03   0.121E+01 -.660E+00 0.785E+00   0.209E-02 -.949E-02 0.696E-02
   0.749E+01 -.504E+01 -.208E+03   -.850E+01 0.428E+01 0.207E+03   0.121E+01 0.660E+00 0.785E+00   0.209E-02 0.949E-02 0.696E-02
   0.224E+01 0.681E-12 -.210E+03   -.186E+01 -.253E-14 0.209E+03   -.255E+00 0.000E+00 0.238E+00   -.327E-02 -.215E-12 0.376E-02
   0.221E+02 -.404E-12 -.274E+03   -.221E+02 0.622E-14 0.272E+03   -.418E-01 0.000E+00 0.225E+01   -.273E-02 -.476E-13 0.122E-01
   0.532E+01 -.221E+02 -.172E+03   -.373E+01 0.213E+02 0.172E+03   -.165E+01 0.596E+00 0.716E-01   -.115E-02 -.677E-02 0.779E-02
   0.532E+01 0.221E+02 -.172E+03   -.373E+01 -.213E+02 0.172E+03   -.165E+01 -.596E+00 0.716E-01   -.115E-02 0.677E-02 0.779E-02
   0.270E+01 0.356E+02 -.324E+03   0.149E+00 -.357E+02 0.317E+03   -.241E+01 0.268E+00 0.683E+01   -.384E-02 -.115E-01 0.184E-01
   0.270E+01 -.356E+02 -.324E+03   0.149E+00 0.357E+02 0.317E+03   -.241E+01 -.268E+00 0.683E+01   -.384E-02 0.115E-01 0.184E-01
   0.269E+02 0.515E+00 -.382E+03   -.256E+02 0.206E+01 0.381E+03   -.157E+01 -.237E+01 0.102E+01   0.554E-02 -.215E-01 0.336E-01
   0.269E+02 -.515E+00 -.382E+03   -.256E+02 -.206E+01 0.381E+03   -.157E+01 0.237E+01 0.102E+01   0.554E-02 0.215E-01 0.336E-01
   0.213E+02 0.129E+00 0.717E+03   -.214E+02 0.850E+00 -.721E+03   0.336E+00 -.448E+00 0.404E+01   0.459E-03 -.957E-02 -.194E-01
   0.213E+02 -.129E+00 0.717E+03   -.214E+02 -.850E+00 -.721E+03   0.336E+00 0.448E+00 0.404E+01   0.459E-03 0.957E-02 -.194E-01
   -.208E+02 0.379E+02 0.673E+03   0.209E+02 -.367E+02 -.677E+03   0.856E-01 -.134E+01 0.392E+01   0.893E-02 0.612E-03 0.406E-02
   -.208E+02 -.379E+02 0.673E+03   0.209E+02 0.367E+02 -.677E+03   0.856E-01 0.134E+01 0.392E+01   0.893E-02 -.612E-03 0.406E-02
   0.113E+03 0.482E-12 -.999E+01   -.114E+03 -.441E-14 0.967E+01   0.227E-01 0.000E+00 0.277E+00   0.478E-02 -.510E-12 0.317E-01
   -.290E+02 0.455E-12 -.793E+03   0.292E+02 -.178E-13 0.794E+03   -.953E-01 0.000E+00 -.502E+00   0.294E-03 -.108E-11 0.159E-01
   -.181E+02 -.841E+02 -.196E+03   0.184E+02 0.841E+02 0.195E+03   -.222E+00 0.126E+00 0.139E+01   0.127E-02 -.696E-02 0.246E-01
   -.181E+02 0.841E+02 -.196E+03   0.184E+02 -.841E+02 0.195E+03   -.222E+00 -.126E+00 0.139E+01   0.127E-02 0.696E-02 0.246E-01
   0.469E+02 0.259E-11 0.181E+03   -.459E+02 0.115E-13 -.185E+03   -.980E+00 0.000E+00 0.395E+01   0.883E-02 -.114E-11 0.313E-01
   0.337E+02 -.145E-12 0.683E+03   -.343E+02 0.533E-14 -.685E+03   0.665E+00 0.000E+00 0.192E+01   -.804E-02 -.114E-11 -.859E-02
   -.543E+01 -.550E+02 0.299E+03   0.493E+01 0.549E+02 -.300E+03   0.500E+00 0.135E+00 0.985E+00   0.254E-03 0.150E-01 0.173E-01
   -.543E+01 0.550E+02 0.299E+03   0.493E+01 -.549E+02 -.300E+03   0.500E+00 -.135E+00 0.985E+00   0.254E-03 -.150E-01 0.173E-01
   0.966E+01 -.162E+03 -.887E+03   -.101E+02 0.183E+03 0.926E+03   0.442E+00 -.211E+02 -.383E+02   0.687E-02 -.307E-01 0.221E-01
   0.966E+01 0.162E+03 -.887E+03   -.101E+02 -.183E+03 0.926E+03   0.442E+00 0.211E+02 -.383E+02   0.687E-02 0.307E-01 0.221E-01
   -.541E+02 0.268E+03 -.589E+03   0.576E+02 -.301E+03 0.608E+03   -.367E+01 0.339E+02 -.197E+02   -.614E-02 -.214E-01 0.247E-01
   -.541E+02 -.268E+03 -.589E+03   0.576E+02 0.301E+03 0.608E+03   -.367E+01 -.339E+02 -.197E+02   -.614E-02 0.214E-01 0.247E-01
   0.233E+03 0.302E+02 -.226E+03   -.272E+03 -.300E+02 0.211E+03   0.393E+02 -.239E+00 0.155E+02   -.878E-02 -.117E-01 0.255E-01
   0.233E+03 -.302E+02 -.226E+03   -.272E+03 0.300E+02 0.211E+03   0.393E+02 0.239E+00 0.155E+02   -.878E-02 0.117E-01 0.255E-01
   -.455E+02 -.173E+03 -.626E+03   0.538E+02 0.195E+03 0.646E+03   -.831E+01 -.223E+02 -.196E+02   -.396E-02 -.860E-02 0.954E-02
   -.455E+02 0.173E+03 -.626E+03   0.538E+02 -.195E+03 0.646E+03   -.831E+01 0.223E+02 -.196E+02   -.396E-02 0.860E-02 0.954E-02
   -.803E+02 0.208E+03 -.490E+03   0.949E+02 -.245E+03 0.492E+03   -.147E+02 0.364E+02 -.241E+01   -.671E-02 -.160E-01 0.474E-01
   -.803E+02 -.208E+03 -.490E+03   0.949E+02 0.245E+03 0.492E+03   -.147E+02 -.364E+02 -.241E+01   -.671E-02 0.160E-01 0.474E-01
   0.255E+03 0.114E+02 -.206E+03   -.295E+03 -.148E+02 0.183E+03   0.397E+02 0.339E+01 0.234E+02   0.843E-02 -.189E-01 0.359E-01
   0.255E+03 -.114E+02 -.206E+03   -.295E+03 0.148E+02 0.183E+03   0.397E+02 -.339E+01 0.234E+02   0.843E-02 0.189E-01 0.359E-01
   -.144E+03 -.311E+02 0.779E+02   0.171E+03 0.383E+02 -.123E+03   -.270E+02 -.732E+01 0.452E+02   0.491E-02 -.247E-02 0.136E-01
   -.144E+03 0.311E+02 0.779E+02   0.171E+03 -.383E+02 -.123E+03   -.270E+02 0.732E+01 0.452E+02   0.491E-02 0.247E-02 0.136E-01
   -.168E+03 -.721E+02 -.267E+02   0.198E+03 0.864E+02 -.112E+02   -.292E+02 -.143E+02 0.377E+02   -.102E-03 -.176E-01 0.307E-01
   -.168E+03 0.721E+02 -.267E+02   0.198E+03 -.864E+02 -.112E+02   -.292E+02 0.143E+02 0.377E+02   -.102E-03 0.176E-01 0.307E-01
   0.105E+03 -.160E-11 -.536E+03   -.808E+02 0.773E-14 0.552E+03   -.249E+02 0.000E+00 -.154E+02   0.219E-01 -.723E-12 0.666E-01
   0.305E+02 0.690E+02 0.313E+01   -.288E+02 -.304E+02 0.667E+01   -.164E+01 -.386E+02 -.969E+01   -.291E-02 -.874E-02 0.102E-01
   0.305E+02 -.690E+02 0.313E+01   -.288E+02 0.304E+02 0.667E+01   -.164E+01 0.386E+02 -.969E+01   -.291E-02 0.874E-02 0.102E-01
   -.931E+02 -.579E+02 -.739E+03   0.109E+03 0.465E+02 0.768E+03   -.160E+02 0.115E+02 -.289E+02   0.560E-02 -.204E-01 0.323E-02
   -.931E+02 0.579E+02 -.739E+03   0.109E+03 -.465E+02 0.768E+03   -.160E+02 -.115E+02 -.289E+02   0.560E-02 0.204E-01 0.323E-02
   -.105E+03 0.180E+02 -.658E+03   0.101E+03 0.173E+02 0.665E+03   0.377E+01 -.353E+02 -.741E+01   -.917E-02 -.161E-01 0.205E-01
   -.105E+03 -.180E+02 -.658E+03   0.101E+03 -.173E+02 0.665E+03   0.377E+01 0.353E+02 -.741E+01   -.917E-02 0.161E-01 0.205E-01
   -.344E+02 0.296E+02 0.132E+03   0.303E+02 -.160E+02 -.170E+03   0.404E+01 -.137E+02 0.373E+02   -.465E-02 -.933E-02 0.126E-01
   -.344E+02 -.296E+02 0.132E+03   0.303E+02 0.160E+02 -.170E+03   0.404E+01 0.137E+02 0.373E+02   -.465E-02 0.933E-02 0.126E-01
   -.542E+01 0.474E-12 0.502E+03   -.104E+02 0.207E-13 -.543E+03   0.153E+02 0.000E+00 0.417E+02   0.592E-03 -.396E-13 -.469E-02
   -.463E+02 -.262E+03 0.854E+03   0.508E+02 0.306E+03 -.872E+03   -.448E+01 -.444E+02 0.179E+02   0.735E-02 0.438E-01 -.328E-01
   -.463E+02 0.262E+03 0.854E+03   0.508E+02 -.306E+03 -.872E+03   -.448E+01 0.444E+02 0.179E+02   0.735E-02 -.438E-01 -.328E-01
   -.139E+02 0.318E+03 0.694E+03   0.165E+02 -.362E+03 -.694E+03   -.258E+01 0.438E+02 0.546E-01   -.737E-02 0.183E-01 -.259E-01
   -.139E+02 -.318E+03 0.694E+03   0.165E+02 0.362E+03 -.694E+03   -.258E+01 -.438E+02 0.546E-01   -.737E-02 -.183E-01 -.259E-01
   -.199E+03 -.960E+02 0.982E+03   0.233E+03 0.111E+03 -.101E+04   -.344E+02 -.148E+02 0.309E+02   -.178E-01 -.624E-02 -.701E-02
   -.199E+03 0.960E+02 0.982E+03   0.233E+03 -.111E+03 -.101E+04   -.344E+02 0.148E+02 0.309E+02   -.178E-01 0.624E-02 -.701E-02
   0.262E+03 -.456E+02 0.890E+03   -.305E+03 0.552E+02 -.911E+03   0.434E+02 -.964E+01 0.214E+02   0.192E-01 0.147E-02 -.146E-01
   0.262E+03 0.456E+02 0.890E+03   -.305E+03 -.552E+02 -.911E+03   0.434E+02 0.964E+01 0.214E+02   0.192E-01 -.147E-02 -.146E-01
   0.331E+02 0.166E+03 0.985E+03   -.439E+02 -.194E+03 -.102E+04   0.108E+02 0.279E+02 0.367E+02   0.970E-04 -.101E-01 -.515E-01
   0.331E+02 -.166E+03 0.985E+03   -.439E+02 0.194E+03 -.102E+04   0.108E+02 -.279E+02 0.367E+02   0.970E-04 0.101E-01 -.515E-01
   -.227E+03 0.157E+03 0.571E+03   0.264E+03 -.171E+03 -.561E+03   -.366E+02 0.141E+02 -.951E+01   0.468E-01 0.101E-01 -.108E-01
   -.227E+03 -.157E+03 0.571E+03   0.264E+03 0.171E+03 -.561E+03   -.366E+02 -.141E+02 -.951E+01   0.468E-01 -.101E-01 -.108E-01
   -.875E+01 -.177E+03 0.258E+03   0.124E+02 0.198E+03 -.227E+03   -.379E+01 -.213E+02 -.307E+02   -.807E-02 -.186E-02 -.279E-01
   -.875E+01 0.177E+03 0.258E+03   0.124E+02 -.198E+03 -.227E+03   -.379E+01 0.213E+02 -.307E+02   -.807E-02 0.186E-02 -.279E-01
   0.155E+03 0.904E+02 0.307E+03   -.178E+03 -.953E+02 -.280E+03   0.228E+02 0.505E+01 -.276E+02   -.139E-01 0.470E-02 0.172E-01
   0.155E+03 -.904E+02 0.307E+03   -.178E+03 0.953E+02 -.280E+03   0.228E+02 -.505E+01 -.276E+02   -.139E-01 -.470E-02 0.172E-01
   0.144E+02 0.113E-12 -.818E+03   -.371E+02 0.150E-13 0.792E+03   0.226E+02 0.000E+00 0.260E+02   -.400E-01 -.295E-12 0.840E-02
   0.431E+02 0.118E-11 -.821E+03   -.145E+02 0.101E-13 0.826E+03   -.291E+02 0.000E+00 -.483E+01   -.620E-02 -.532E-12 0.120E-01
   -.507E+02 0.102E-11 -.826E+03   0.255E+02 -.113E-13 0.797E+03   0.249E+02 0.000E+00 0.282E+02   -.134E-01 -.542E-12 0.305E-02
   -.278E+02 0.568E+02 0.248E+03   0.161E+02 -.398E+02 -.218E+03   0.118E+02 -.168E+02 -.302E+02   -.128E-01 0.184E-02 0.124E-01
   -.278E+02 -.568E+02 0.248E+03   0.161E+02 0.398E+02 -.218E+03   0.118E+02 0.168E+02 -.302E+02   -.128E-01 -.184E-02 0.124E-01
   0.374E+02 0.361E+02 -.788E+03   -.270E+02 -.545E+02 0.761E+03   -.106E+02 0.185E+02 0.271E+02   -.220E-02 -.196E-01 0.115E-01
   0.374E+02 -.361E+02 -.788E+03   -.270E+02 0.545E+02 0.761E+03   -.106E+02 -.185E+02 0.271E+02   -.220E-02 0.196E-01 0.115E-01
   0.333E+02 -.354E+02 -.821E+03   -.272E+02 0.698E+02 0.819E+03   -.607E+01 -.345E+02 0.258E+01   0.226E-01 -.487E-01 0.780E-02
   0.333E+02 0.354E+02 -.821E+03   -.272E+02 -.698E+02 0.819E+03   -.607E+01 0.345E+02 0.258E+01   0.226E-01 0.487E-01 0.780E-02
   -.824E+01 0.484E+02 0.302E+03   0.756E+01 -.246E+02 -.276E+03   0.634E+00 -.240E+02 -.258E+02   0.133E-01 0.107E-01 -.998E-03
   -.824E+01 -.484E+02 0.302E+03   0.756E+01 0.246E+02 -.276E+03   0.634E+00 0.240E+02 -.258E+02   0.133E-01 -.107E-01 -.998E-03
   0.525E+02 0.340E-12 -.328E+03   -.202E+02 -.832E-14 0.308E+03   -.323E+02 0.000E+00 0.202E+02   -.327E-03 -.317E-12 0.200E-01
   0.266E+02 -.146E-12 0.905E+01   -.265E+02 0.819E-14 -.160E+02   -.131E+00 0.000E+00 0.685E+01   0.201E-02 -.121E-12 0.978E-02
   0.832E+02 -.431E-12 -.106E+03   -.900E+02 0.512E-14 0.109E+03   0.724E+01 0.000E+00 -.241E+01   0.570E-02 -.135E-12 0.644E-02
   0.533E+02 0.407E+02 0.411E+02   -.592E+02 -.433E+02 -.440E+02   0.590E+01 0.258E+01 0.294E+01   -.533E-03 -.206E-02 0.144E-02
   0.533E+02 -.407E+02 0.411E+02   -.592E+02 0.433E+02 -.440E+02   0.590E+01 -.258E+01 0.294E+01   -.533E-03 0.206E-02 0.144E-02
   -.343E+02 0.837E+02 -.241E+02   0.390E+02 -.901E+02 0.259E+02   -.489E+01 0.640E+01 -.179E+01   -.439E-03 -.137E-02 0.244E-02
   -.343E+02 -.837E+02 -.241E+02   0.390E+02 0.901E+02 0.259E+02   -.489E+01 -.640E+01 -.179E+01   -.439E-03 0.137E-02 0.244E-02
   -.419E+02 -.299E+02 -.494E+02   0.452E+02 0.311E+02 0.454E+02   -.342E+01 -.117E+01 0.409E+01   0.153E-02 -.239E-02 0.374E-03
   -.419E+02 0.299E+02 -.494E+02   0.452E+02 -.311E+02 0.454E+02   -.342E+01 0.117E+01 0.409E+01   0.153E-02 0.239E-02 0.374E-03
   0.301E+02 -.442E+02 -.982E+02   -.366E+02 0.477E+02 0.967E+02   0.662E+01 -.352E+01 0.152E+01   -.356E-03 -.183E-02 0.357E-03
   0.301E+02 0.442E+02 -.982E+02   -.366E+02 -.477E+02 0.967E+02   0.662E+01 0.352E+01 0.152E+01   -.356E-03 0.183E-02 0.357E-03
   -.767E+02 0.437E+02 -.973E+02   0.838E+02 -.474E+02 0.972E+02   -.715E+01 0.386E+01 0.187E-01   -.242E-02 -.208E-02 0.309E-02
   -.767E+02 -.437E+02 -.973E+02   0.838E+02 0.474E+02 0.972E+02   -.715E+01 -.386E+01 0.187E-01   -.242E-02 0.208E-02 0.309E-02
   0.218E+02 0.597E+02 -.101E+03   -.277E+02 -.655E+02 0.998E+02   0.580E+01 0.580E+01 0.752E+00   -.164E-02 -.197E-02 0.408E-02
   0.218E+02 -.597E+02 -.101E+03   -.277E+02 0.655E+02 0.998E+02   0.580E+01 -.580E+01 0.752E+00   -.164E-02 0.197E-02 0.408E-02
   0.118E+01 0.778E+02 -.879E+00   -.104E+01 -.856E+02 0.259E+01   -.780E-01 0.772E+01 -.167E+01   0.122E-03 -.923E-03 0.209E-02
   0.118E+01 -.778E+02 -.879E+00   -.104E+01 0.856E+02 0.259E+01   -.780E-01 -.772E+01 -.167E+01   0.122E-03 0.923E-03 0.209E-02
   -.210E+02 -.365E+02 -.595E+02   0.232E+02 0.409E+02 0.667E+02   -.200E+01 -.433E+01 -.707E+01   -.187E-03 -.180E-02 0.334E-02
   -.210E+02 0.365E+02 -.595E+02   0.232E+02 -.409E+02 0.667E+02   -.200E+01 0.433E+01 -.707E+01   -.187E-03 0.180E-02 0.334E-02
   0.416E+02 0.488E-12 -.897E+01   -.461E+02 -.254E-14 0.154E+02   0.449E+01 0.000E+00 -.663E+01   0.866E-03 -.501E-15 0.364E-03
   -.752E+02 -.687E-12 0.518E+02   0.835E+02 0.168E-14 -.494E+02   -.802E+01 0.000E+00 -.224E+01   0.692E-03 0.230E-13 -.284E-03
   0.109E+02 -.460E-13 -.220E+03   -.120E+02 -.198E-15 0.228E+03   0.108E+01 0.000E+00 -.819E+01   -.576E-02 0.228E-13 -.395E-02
   -.730E+02 -.319E-13 -.121E+03   0.802E+02 -.113E-14 0.120E+03   -.715E+01 0.000E+00 0.132E+01   -.480E-02 -.757E-13 0.561E-03
   0.383E+02 -.253E-12 -.154E+03   -.396E+02 -.402E-14 0.163E+03   0.143E+01 0.000E+00 -.814E+01   0.532E-03 -.329E-13 0.251E-02
   0.113E+02 -.295E-12 -.220E+03   -.137E+02 0.412E-15 0.229E+03   0.218E+01 0.000E+00 -.874E+01   -.194E-02 -.347E-13 0.253E-02
   0.991E+02 0.382E-12 -.148E+03   -.107E+03 0.438E-15 0.150E+03   0.808E+01 0.000E+00 -.126E+01   0.122E-02 -.598E-13 0.143E-02
   -.967E+02 0.375E-12 -.130E+03   0.106E+03 0.985E-15 0.129E+03   -.869E+01 0.000E+00 0.107E+01   0.759E-03 -.241E-13 0.126E-02
   -.499E+02 -.248E+01 0.814E+02   0.562E+02 0.364E+01 -.847E+02   -.639E+01 -.154E+01 0.330E+01   -.325E-02 0.119E-02 0.197E-02
   -.499E+02 0.248E+01 0.814E+02   0.562E+02 -.364E+01 -.847E+02   -.639E+01 0.154E+01 0.330E+01   -.325E-02 -.119E-02 0.197E-02
   0.150E+02 0.673E+02 0.955E+02   -.176E+02 -.736E+02 -.990E+02   0.263E+01 0.636E+01 0.328E+01   -.196E-02 -.106E-02 0.612E-03
   0.150E+02 -.673E+02 0.955E+02   -.176E+02 0.736E+02 -.990E+02   0.263E+01 -.636E+01 0.328E+01   -.196E-02 0.106E-02 0.612E-03
   0.305E+02 0.236E+02 -.217E+03   -.331E+02 -.260E+02 0.225E+03   0.262E+01 0.234E+01 -.766E+01   -.285E-03 -.260E-02 0.588E-03
   0.305E+02 -.236E+02 -.217E+03   -.331E+02 0.260E+02 0.225E+03   0.262E+01 -.234E+01 -.766E+01   -.285E-03 0.260E-02 0.588E-03
   0.176E+01 -.501E+02 -.132E+03   -.490E+00 0.575E+02 0.132E+03   -.119E+01 -.719E+01 -.350E-01   -.741E-03 -.303E-02 0.222E-02
   0.176E+01 0.501E+02 -.132E+03   -.490E+00 -.575E+02 0.132E+03   -.119E+01 0.719E+01 -.350E-01   -.741E-03 0.303E-02 0.222E-02
   0.718E+02 0.346E+02 -.145E+03   -.788E+02 -.385E+02 0.146E+03   0.706E+01 0.375E+01 -.114E+01   0.429E-02 -.386E-02 0.477E-03
   0.718E+02 -.346E+02 -.145E+03   -.788E+02 0.385E+02 0.146E+03   0.706E+01 -.375E+01 -.114E+01   0.429E-02 0.386E-02 0.477E-03
   -.478E+02 0.519E+02 -.157E+03   0.528E+02 -.567E+02 0.159E+03   -.524E+01 0.503E+01 -.141E+01   0.427E-02 -.794E-02 0.918E-03
   -.478E+02 -.519E+02 -.157E+03   0.528E+02 0.567E+02 0.159E+03   -.524E+01 -.503E+01 -.141E+01   0.427E-02 0.794E-02 0.918E-03
   -.245E+02 0.792E+02 0.701E+02   0.277E+02 -.862E+02 -.710E+02   -.320E+01 0.711E+01 0.781E+00   0.207E-02 0.367E-03 -.174E-04
   -.245E+02 -.792E+02 0.701E+02   0.277E+02 0.862E+02 -.710E+02   -.320E+01 -.711E+01 0.781E+00   0.207E-02 -.367E-03 -.174E-04
   0.201E+02 0.108E+02 0.124E+03   -.242E+02 -.104E+02 -.129E+03   0.411E+01 -.271E+00 0.530E+01   0.484E-02 0.266E-02 -.174E-02
   0.201E+02 -.108E+02 0.124E+03   -.242E+02 0.104E+02 -.129E+03   0.411E+01 0.271E+00 0.530E+01   0.484E-02 -.266E-02 -.174E-02
   0.108E+02 -.216E-12 -.346E+02   -.122E+02 -.283E-14 0.391E+02   0.138E+01 0.000E+00 -.443E+01   -.105E-03 -.152E-12 0.359E-02
   0.738E+02 0.956E-13 -.149E+02   -.808E+02 -.214E-14 0.114E+02   0.705E+01 0.000E+00 0.347E+01   -.351E-03 -.547E-13 0.249E-02
 -----------------------------------------------------------------------------------------------
   0.698E+02 0.255E-10 -.226E+03   0.796E-12 0.163E-13 0.639E-11   -.698E+02 0.000E+00 0.226E+03   -.170E-01 0.930E-11 0.752E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.12863      8.02780      1.27842         0.175160      0.000000     -0.000652
      4.77763      8.02780      5.52613        -0.057335      0.000000     -0.036284
      5.41318     13.03862      4.09756        -0.082223      0.024836      0.033468
      5.41318      3.01698      4.09756        -0.082223     -0.024836      0.033468
      0.80122      0.00000      5.06317         0.141186      0.000000      0.116458
      2.74333      0.00000      0.26687        -0.018222      0.000000      0.011080
      2.76429      5.48898      1.36342        -0.045312      0.027828     -0.033615
      2.76429     10.56662      1.36342        -0.045312     -0.027828     -0.033615
      9.36782     11.91227      3.00466         0.022834      0.026495     -0.221575
      9.36782      4.14333      3.00466         0.022834     -0.026495     -0.221575
      1.14481     11.86690      8.61549         0.145719      0.053889      0.053699
      1.14481      4.18870      8.61549         0.145719     -0.053889      0.053699
      7.90027      0.00000      9.01472         0.059965      0.000000     -0.117791
      3.25332      8.02780      9.23975        -0.073234      0.000000      0.049602
      5.60602     12.36429      8.24897        -0.036110     -0.169054     -0.214131
      5.60602      3.69131      8.24897        -0.036110      0.169054     -0.214131
      8.39267     13.28195      7.26769         0.411396      0.215383     -0.003647
      8.39267      2.77365      7.26769         0.411396     -0.215383     -0.003647
      3.57323     10.80657      7.70675        -0.368779      0.130354      0.039631
      3.57323      5.24903      7.70675        -0.368779     -0.130354      0.039631
      9.16709      5.39920      0.60322         0.179181      0.541883      0.244435
      9.16709     10.65640      0.60322         0.179181     -0.541883      0.244435
      4.73508      2.86327      0.82619         0.144420     -0.195852      0.248325
      4.73508     13.19233      0.82619         0.144420      0.195852      0.248325
      1.57967      8.02780      5.32226        -0.103154      0.000000      0.016091
      8.11934      8.02780      9.79575         0.093279      0.000000     -0.018568
      3.14974     14.17710      6.52804         0.092733      0.002187      0.037433
      3.14974      1.87850      6.52804         0.092733     -0.002187      0.037433
      6.75278      0.00000      4.77845         0.181552      0.000000     -0.239729
      0.06932      0.00000      2.08393         0.015644      0.000000      0.288496
      5.51596      6.08863      3.40757        -0.013627     -0.010465      0.091300
      5.51596      9.96697      3.40757        -0.013627      0.010465      0.091300
      3.64804     11.61980      8.98582         0.031481     -0.011337     -0.226708
      3.64804      4.43580      8.98582         0.031481      0.011337     -0.226708
      8.88124     12.09115      8.06310        -0.177551      0.003357     -0.222002
      8.88124      3.96445      8.06310        -0.177551     -0.003357     -0.222002
      6.93054     13.14714      7.05825        -0.029470     -0.028300     -0.049685
      6.93054      2.90846      7.05825        -0.029470      0.028300     -0.049685
      8.60700     14.47342      8.21384        -0.072572      0.153843      0.114493
      8.60700      1.58218      8.21384        -0.072572     -0.153843      0.114493
      3.97681      9.39979      8.02405        -0.061293     -0.155805     -0.005809
      3.97681      6.65581      8.02405        -0.061293      0.155805     -0.005809
      2.17232     10.86495      7.21299         0.167139     -0.069179      0.112547
      2.17232      5.19065      7.21299         0.167139      0.069179      0.112547
      9.14648     13.51184      6.06058        -0.072757     -0.123452      0.086538
      9.14648      2.54376      6.06058        -0.072757      0.123452      0.086538
      4.57169     11.34078      6.77419         0.162474      0.071572     -0.253019
      4.57169      4.71482      6.77419         0.162474     -0.071572     -0.253019
      1.43093      8.02780      8.34102        -0.542341      0.000000      0.192504
      8.14718     10.92283      4.48586         0.088455      0.059241      0.124254
      8.14718      5.13277      4.48586         0.088455     -0.059241      0.124254
      1.59154     13.80765      8.89952        -0.130821      0.004002      0.039409
      1.59154      2.24795      8.89952        -0.130821     -0.004002      0.039409
      6.36112     10.59193      8.99843         0.176331      0.036270      0.068034
      6.36112      5.46367      8.99843         0.176331     -0.036270      0.068034
      1.34620     10.97317      4.18056        -0.050743     -0.091153     -0.162828
      1.34620      5.08243      4.18056        -0.050743      0.091153     -0.162828
      3.11320      8.02780      2.30910        -0.434067      0.000000      0.125202
      4.76999      4.25568      0.35091         0.066147      0.064514     -0.068458
      4.76999     11.79992      0.35091         0.066147     -0.064514     -0.068458
      9.29331      3.93061      0.91635        -0.016129     -0.335277      0.056208
      9.29331     12.12499      0.91635        -0.016129      0.335277      0.056208
      0.67691      5.83444     -0.25944        -0.071871     -0.012956      0.097692
      0.67691     10.22116     -0.25944        -0.071871      0.012956      0.097692
      7.86279      5.76709      0.03432         0.199622     -0.106764      0.215301
      7.86279     10.28851      0.03432         0.199622      0.106764      0.215301
      4.32149      1.94379     -0.24347         0.005633     -0.056993     -0.162266
      4.32149     14.11181     -0.24347         0.005633      0.056993     -0.162266
      6.07107      2.45627      1.36695        -0.229682      0.027404      0.017231
      6.07107     13.59933      1.36695        -0.229682     -0.027404      0.017231
      9.33089      6.01284      2.03544        -0.113453     -0.104785     -0.468634
      9.33089     10.04276      2.03544        -0.113453      0.104785     -0.468634
      3.74107      2.74267      1.98770        -0.218224      0.137883      0.227311
      3.74107     13.31293      1.98770        -0.218224     -0.137883      0.227311
      5.02439      8.02780     10.45302        -0.124666      0.000000      0.028728
      6.31792      0.00000     10.08738        -0.505281      0.000000      0.060484
     -0.40301      0.00000     10.65862        -0.264125      0.000000     -0.877336
      1.29730      2.62564      3.23348         0.008490      0.163125     -0.137955
      1.29730     13.42996      3.23348         0.008490     -0.163125     -0.137955
      6.01809     13.39149      9.89590        -0.136657      0.038594      0.211646
      6.01809      2.66411      9.89590        -0.136657     -0.038594      0.211646
      0.85149     10.59685     10.17335         0.111115     -0.143869      0.064827
      0.85149      5.45875     10.17335         0.111115      0.143869      0.064827
      7.98929      2.58147      3.05046         0.027836     -0.173360     -0.107268
      7.98929     13.47413      3.05046         0.027836      0.173360     -0.107268
      5.44257      0.00000      7.39446         0.090504      0.000000      0.181958
      1.43440      8.02780      7.32633        -0.000409      0.000000     -0.076911
      0.48279      8.02780      8.64569         0.500964      0.000000     -0.060970
      7.31527     10.53573      4.06911        -0.019430     -0.009028      0.002853
      7.31527      5.51987      4.06911        -0.019430      0.009028      0.002853
      8.71173     10.15359      4.68965        -0.124910      0.014507     -0.091271
      8.71173      5.90201      4.68965        -0.124910     -0.014507     -0.091271
      2.22335     14.02636      8.08710        -0.100853      0.043797      0.120868
      2.22335      2.02924      8.08710        -0.100853     -0.043797      0.120868
      0.73558     14.26381      8.68584         0.095443     -0.033678     -0.007824
      0.73558      1.79179      8.68584         0.095443      0.033678     -0.007824
      7.21927     10.11396      8.99052        -0.054624      0.191947     -0.037680
      7.21927      5.94164      8.99052        -0.054624     -0.191947     -0.037680
      5.68405      9.89200      8.90516        -0.095939     -0.083977      0.015055
      5.68405      6.16360      8.90516        -0.095939      0.083977      0.015055
      1.35430     10.01477      4.41532         0.039753     -0.037894      0.012850
      1.35430      6.04083      4.41532         0.039753      0.037894      0.012850
      1.57243     11.44581      4.99637         0.179031      0.151440      0.141898
      1.57243      4.60979      4.99637         0.179031     -0.151440      0.141898
      2.58998      8.02780      3.14072         0.053579      0.000000     -0.186107
      4.04263      8.02780      2.59950         0.260137      0.000000      0.142662
      4.91369      8.02780     11.42365        -0.040274      0.000000     -0.091718
      6.01404      8.02780     10.28272         0.023566      0.000000     -0.039103
      5.26182      0.00000      8.34711         0.136005      0.000000      0.035681
     -0.61274      0.00000     11.59075        -0.227167      0.000000      0.736542
      5.35388      0.00000     10.21884         0.284739      0.000000      0.172854
      0.55635      0.00000     10.56354         0.472547      0.000000     -0.032290
      2.16567      2.82876      2.76795        -0.098063     -0.328616      0.000497
      2.16567     13.22684      2.76795        -0.098063      0.328616      0.000497
      0.96580      1.79671      2.79950         0.067052      0.066940     -0.196740
      0.96580     14.25889      2.79950         0.067052     -0.066940     -0.196740
      5.71201     13.13945     10.78360         0.003486     -0.116673     -0.127775
      5.71201      2.91615     10.78360         0.003486      0.116673     -0.127775
      6.16955     14.37926      9.91611         0.106750      0.217752      0.162594
      6.16955      1.67634      9.91611         0.106750     -0.217752      0.162594
     -0.00341     10.12727     10.30791         0.079317     -0.053563     -0.106439
     -0.00341      5.92833     10.30791         0.079317      0.053563     -0.106439
      1.54925      9.90405     10.35502        -0.219526      0.200197      0.034328
      1.54925      6.15155     10.35502        -0.219526     -0.200197      0.034328
      8.39549      1.68693      2.94773        -0.011449      0.200954     -0.063476
      8.39549     14.36867      2.94773        -0.011449     -0.200954     -0.063476
      7.35694      2.61212      2.24838        -0.000461      0.113669      0.076040
      7.35694     13.44348      2.24838        -0.000461     -0.113669      0.076040
      6.36120      0.00000      6.02906        -0.029915      0.000000      0.114074
      4.54514      0.00000      6.97325         0.012737      0.000000     -0.058877
 -----------------------------------------------------------------------------------
    total drift:                                0.013481      0.000000      0.072549


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.5758769829 eV

  energy  without entropy=     -667.5247338697  energy(sigma->0) =     -667.55030543
 
 d Force = 0.4141792E-02[ 0.578E-03, 0.771E-02]  d Energy = 0.4091085E-02 0.507E-04
 d Force = 0.8117836E+01[ 0.824E+01, 0.799E+01]  d Ewald  = 0.8117825E+01 0.113E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1886727E-01  (-0.3165842E+01)
 number of electron     559.9999971 magnetization 
 augmentation part       34.6613133 magnetization 

  free energy =  -0.659356116557E+03  energy without entropy=  -0.659304736609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2241173E+00  (-0.2446452E+00)
 number of electron     559.9999974 magnetization 
 augmentation part       34.4042803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1940
  0.1940

  free energy =  -0.659580233824E+03  energy without entropy=  -0.659526471812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1155222E+00  (-0.3025266E+00)
 number of electron     559.9999970 magnetization 
 augmentation part       34.6457718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4324
  0.7486  0.1162

  free energy =  -0.659464711673E+03  energy without entropy=  -0.659416067225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4659545E-01  (-0.7487754E-01)
 number of electron     559.9999971 magnetization 
 augmentation part       34.8116734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4129
  0.9397  0.1496  0.1496

  free energy =  -0.659511307120E+03  energy without entropy=  -0.659500399615E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.8701932E-01  (-0.1718208E-01)
 number of electron     559.9999971 magnetization 
 augmentation part       34.6417494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6524
  1.3542  0.9614  0.1471  0.1471

  free energy =  -0.659424287805E+03  energy without entropy=  -0.659373680676E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1127537E-02  (-0.7610604E-02)
 number of electron     559.9999972 magnetization 
 augmentation part       34.6129277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7200
  1.7376  0.9666  0.6013  0.1471  0.1471

  free energy =  -0.659423160268E+03  energy without entropy=  -0.659372281519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1395255E-02  (-0.2044525E-02)
 number of electron     559.9999972 magnetization 
 augmentation part       34.6138209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.0910  0.9174  0.9174  0.5864  0.1469  0.1469

  free energy =  -0.659421765013E+03  energy without entropy=  -0.659370431547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.6709222E-04  (-0.2938503E-03)
 number of electron     559.9999972 magnetization 
 augmentation part       34.6138209 magnetization 

  free energy =  -0.659421697921E+03  energy without entropy=  -0.659370388647E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5032       2 -39.3348       3 -38.4288       4 -38.4288       5 -39.3721
       6 -37.7310       7 -37.3722       8 -37.3722       9 -42.0119      10 -42.0119
      11 -44.6842      12 -44.6842      13 -44.8996      14 -44.7689      15 -44.6986
      16 -44.6986      17 -99.7199      18 -99.7199      19-100.2627      20-100.2627
      21 -96.1690      22 -96.1690      23 -96.1876      24 -96.1876      25 -97.3661
      26 -98.5183      27 -97.1195      28 -97.1195      29 -98.5670      30 -96.4974
      31 -96.1299      32 -96.1299      33 -79.7787      34 -79.7787      35 -79.4292
      36 -79.4292      37 -79.4708      38 -79.4708      39 -79.6337      40 -79.6337
      41 -80.0605      42 -80.0605      43 -79.9784      44 -79.9784      45 -78.8170
      46 -78.8170      47 -79.6599      48 -79.6599      49 -80.0068      50 -78.3266
      51 -78.3266      52 -79.7380      53 -79.7380      54 -80.4998      55 -80.4998
      56 -78.8094      57 -78.8094      58 -77.8419      59 -75.8076      60 -75.8076
      61 -76.0133      62 -76.0133      63 -75.7993      64 -75.7993      65 -75.8538
      66 -75.8538      67 -75.8143      68 -75.8143      69 -76.0507      70 -76.0507
      71 -75.9587      72 -75.9587      73 -75.9427      74 -75.9427      75 -80.9074
      76 -79.7475      77 -81.7919      78 -77.9499      79 -77.9499      80 -81.1066
      81 -81.1066      82 -81.1090      83 -81.1090      84 -77.7183      85 -77.7183
      86 -79.4516      87 -42.6620      88 -43.5815      89 -41.2687      90 -41.2687
      91 -42.4208      92 -42.4208      93 -42.0363      94 -42.0363      95 -43.4364
      96 -43.4364      97 -44.0635      98 -44.0635      99 -44.1563     100 -44.1563
     101 -42.2458     102 -42.2458     103 -42.6774     104 -42.6774     105 -41.8135
     106 -41.6467     107 -44.6673     108 -43.8796     109 -43.7957     110 -45.6484
     111 -44.6683     112 -45.5548     113 -40.9803     114 -40.9803     115 -41.4982
     116 -41.4982     117 -45.1216     118 -45.1216     119 -44.1266     120 -44.1266
     121 -44.5113     122 -44.5113     123 -44.3672     124 -44.3672     125 -41.4967
     126 -41.4967     127 -40.4037     128 -40.4037     129 -41.9061     130 -42.5867
 
 
 
 E-fermi :  -2.0786     XC(G=0):  -4.2069     alpha+bet : -3.1975

 Fermi energy:        -2.0786355397

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0718      2.00000
      2     -32.0605      2.00000
      3     -31.1460      2.00000
      4     -31.1459      2.00000
      5     -30.4499      2.00000
      6     -30.2159      2.00000
      7     -30.1110      2.00000
      8     -30.1098      2.00000
      9     -28.7797      2.00000
     10     -28.7711      2.00000
     11     -28.0667      2.00000
     12     -28.0622      2.00000
     13     -26.4572      2.00000
     14     -25.8067      2.00000
     15     -25.7458      2.00000
     16     -25.6201      2.00000
     17     -25.6154      2.00000
     18     -25.4254      2.00000
     19     -25.1945      2.00000
     20     -25.1742      2.00000
     21     -24.7787      2.00000
     22     -24.7702      2.00000
     23     -24.6137      2.00000
     24     -24.5918      2.00000
     25     -24.5906      2.00000
     26     -24.5737      2.00000
     27     -24.5727      2.00000
     28     -24.5057      2.00000
     29     -24.4234      2.00000
     30     -24.3430      2.00000
     31     -24.3362      2.00000
     32     -24.2392      2.00000
     33     -24.2334      2.00000
     34     -24.2311      2.00000
     35     -24.0204      2.00000
     36     -24.0196      2.00000
     37     -23.8714      2.00000
     38     -23.8709      2.00000
     39     -23.7967      2.00000
     40     -23.7514      2.00000
     41     -23.7412      2.00000
     42     -23.5148      2.00000
     43     -23.5124      2.00000
     44     -22.9513      2.00000
     45     -22.9510      2.00000
     46     -22.5843      2.00000
     47     -22.5516      2.00000
     48     -22.5457      2.00000
     49     -22.3167      2.00000
     50     -22.3139      2.00000
     51     -20.6437      2.00000
     52     -20.6422      2.00000
     53     -20.4992      2.00000
     54     -20.4975      2.00000
     55     -20.4606      2.00000
     56     -20.4579      2.00000
     57     -20.4450      2.00000
     58     -20.4425      2.00000
     59     -20.1575      2.00000
     60     -20.1569      2.00000
     61     -20.0390      2.00000
     62     -20.0354      2.00000
     63     -18.7004      2.00000
     64     -17.9832      2.00000
     65     -16.9450      2.00000
     66     -16.7964      2.00000
     67     -16.7049      2.00000
     68     -16.1658      2.00000
     69     -15.9795      2.00000
     70     -15.9002      2.00000
     71     -15.6079      2.00000
     72     -15.5832      2.00000
     73     -15.5254      2.00000
     74     -15.4508      2.00000
     75     -15.3545      2.00000
     76     -15.3444      2.00000
     77     -14.6730      2.00000
     78     -14.6677      2.00000
     79     -14.6350      2.00000
     80     -14.6347      2.00000
     81     -14.6154      2.00000
     82     -14.6127      2.00000
     83     -14.4578      2.00000
     84     -14.4092      2.00000
     85     -14.1946      2.00000
     86     -14.1435      2.00000
     87     -14.0321      2.00000
     88     -14.0192      2.00000
     89     -13.9170      2.00000
     90     -13.9165      2.00000
     91     -13.7909      2.00000
     92     -13.7709      2.00000
     93     -13.7169      2.00000
     94     -13.7112      2.00000
     95     -13.7110      2.00000
     96     -13.6532      2.00000
     97     -13.6291      2.00000
     98     -13.6113      2.00000
     99     -13.5672      2.00000
    100     -13.5649      2.00000
    101     -13.5443      2.00000
    102     -13.3590      2.00000
    103     -13.3576      2.00000
    104     -13.3262      2.00000
    105     -13.0819      2.00000
    106     -13.0372      2.00000
    107     -12.4345      2.00000
    108     -12.2283      2.00000
    109     -12.2146      2.00000
    110     -12.1281      2.00000
    111     -12.0990      2.00000
    112     -12.0601      2.00000
    113     -11.8476      2.00000
    114     -11.7596      2.00000
    115     -11.7353      2.00000
    116     -11.7026      2.00000
    117     -11.6104      2.00000
    118     -11.5493      2.00000
    119     -11.5349      2.00000
    120     -11.4416      2.00000
    121     -11.4408      2.00000
    122     -11.3258      2.00000
    123     -11.2639      2.00000
    124     -11.0974      2.00000
    125     -11.0066      2.00000
    126     -10.9943      2.00000
    127     -10.9628      2.00000
    128     -10.9316      2.00000
    129     -10.7584      2.00000
    130     -10.7437      2.00000
    131     -10.7326      2.00000
    132     -10.7112      2.00000
    133     -10.5125      2.00000
    134     -10.4946      2.00000
    135     -10.4813      2.00000
    136     -10.3717      2.00000
    137     -10.1837      2.00000
    138     -10.1658      2.00000
    139     -10.1585      2.00000
    140     -10.0670      2.00000
    141     -10.0586      2.00000
    142     -10.0508      2.00000
    143     -10.0369      2.00000
    144      -9.8947      2.00000
    145      -9.6283      2.00000
    146      -9.5542      2.00000
    147      -9.4165      2.00000
    148      -9.3860      2.00000
    149      -9.1815      2.00000
    150      -9.1770      2.00000
    151      -8.8172      2.00000
    152      -8.7739      2.00000
    153      -8.6720      2.00000
    154      -8.6134      2.00000
    155      -8.5523      2.00000
    156      -8.5185      2.00000
    157      -8.5129      2.00000
    158      -8.4538      2.00000
    159      -8.4029      2.00000
    160      -8.3236      2.00000
    161      -8.2423      2.00000
    162      -8.2421      2.00000
    163      -8.2095      2.00000
    164      -8.1999      2.00000
    165      -8.1465      2.00000
    166      -8.1062      2.00000
    167      -8.1025      2.00000
    168      -8.0410      2.00000
    169      -7.9722      2.00000
    170      -7.9323      2.00000
    171      -7.9228      2.00000
    172      -7.9067      2.00000
    173      -7.8955      2.00000
    174      -7.8464      2.00000
    175      -7.7819      2.00000
    176      -7.7347      2.00000
    177      -7.7211      2.00000
    178      -7.6935      2.00000
    179      -7.6730      2.00000
    180      -7.6705      2.00000
    181      -7.6634      2.00000
    182      -7.6300      2.00000
    183      -7.6033      2.00000
    184      -7.4459      2.00000
    185      -7.4113      2.00000
    186      -7.4086      2.00000
    187      -7.3792      2.00000
    188      -7.3345      2.00000
    189      -7.2905      2.00000
    190      -7.2808      2.00000
    191      -7.2770      2.00000
    192      -7.2280      2.00000
    193      -7.2256      2.00000
    194      -7.1931      2.00000
    195      -7.1045      2.00000
    196      -7.0562      2.00000
    197      -7.0551      2.00000
    198      -7.0073      2.00000
    199      -7.0041      2.00000
    200      -6.8747      2.00000
    201      -6.7623      2.00000
    202      -6.6906      2.00000
    203      -6.6712      2.00000
    204      -6.5568      2.00000
    205      -6.5399      2.00000
    206      -6.4495      2.00000
    207      -6.4390      2.00000
    208      -6.3809      2.00000
    209      -6.3342      2.00000
    210      -6.2798      2.00000
    211      -6.2534      2.00000
    212      -6.1881      2.00000
    213      -6.1314      2.00000
    214      -6.0180      2.00000
    215      -6.0174      2.00000
    216      -5.9790      2.00000
    217      -5.9785      2.00000
    218      -5.8426      2.00000
    219      -5.8238      2.00000
    220      -5.7207      2.00000
    221      -5.7098      2.00000
    222      -5.6135      2.00000
    223      -5.5876      2.00000
    224      -5.5635      2.00000
    225      -5.4816      2.00000
    226      -5.3656      2.00000
    227      -5.3301      2.00000
    228      -5.2337      2.00000
    229      -5.1343      2.00000
    230      -5.0554      2.00000
    231      -5.0425      2.00000
    232      -5.0322      2.00000
    233      -5.0010      2.00000
    234      -4.9973      2.00000
    235      -4.9319      2.00000
    236      -4.9036      2.00000
    237      -4.8685      2.00000
    238      -4.8470      2.00000
    239      -4.7587      2.00000
    240      -4.6315      2.00000
    241      -4.5302      2.00000
    242      -4.5135      2.00000
    243      -4.5098      2.00000
    244      -4.4528      2.00000
    245      -4.3935      2.00000
    246      -4.3599      2.00000
    247      -4.3574      2.00000
    248      -4.2943      2.00000
    249      -4.2782      2.00000
    250      -4.2697      2.00000
    251      -4.2606      2.00000
    252      -4.2393      2.00000
    253      -4.1986      2.00000
    254      -4.1590      2.00000
    255      -4.1435      2.00000
    256      -4.1187      2.00000
    257      -4.1152      2.00000
    258      -4.0525      2.00000
    259      -4.0133      2.00000
    260      -3.9897      2.00000
    261      -3.9723      2.00000
    262      -3.9530      2.00000
    263      -3.8720      2.00000
    264      -3.8477      2.00000
    265      -3.8188      2.00000
    266      -3.8163      2.00000
    267      -3.7789      2.00000
    268      -3.6616      2.00000
    269      -2.5354      2.00000
    270      -2.4820      2.00000
    271      -2.3295      2.00000
    272      -2.3193      2.00000
    273      -2.2643      2.00000
    274      -2.2492      2.00000
    275      -2.2298      1.99998
    276      -2.2177      1.99992
    277      -2.1630      1.98304
    278      -2.1461      1.94372
    279      -2.1332      1.87728
    280      -2.1167      1.71865
    281      -2.0958      1.37229
    282      -1.1550      0.00000
    283      -0.3923      0.00000
    284      -0.0882      0.00000
    285       0.1482      0.00000
    286       0.3416      0.00000
    287       0.3906      0.00000
    288       0.6338      0.00000
    289       0.9295      0.00000
    290       1.1251      0.00000
    291       1.2138      0.00000
    292       1.2978      0.00000
    293       1.4432      0.00000
    294       1.5403      0.00000
    295       1.7853      0.00000
    296       1.8565      0.00000
    297       1.9860      0.00000
    298       2.0538      0.00000
    299       2.1157      0.00000
    300       2.2031      0.00000
    301       2.2471      0.00000
    302       2.3046      0.00000
    303       2.3257      0.00000
    304       2.3692      0.00000
    305       2.4053      0.00000
    306       2.4224      0.00000
    307       2.4872      0.00000
    308       2.5287      0.00000
    309       2.5925      0.00000
    310       2.6056      0.00000
    311       2.6372      0.00000
    312       2.7378      0.00000
    313       2.8112      0.00000
    314       2.8790      0.00000
    315       2.8943      0.00000
    316       2.9242      0.00000
    317       2.9662      0.00000
    318       3.0495      0.00000
    319       3.0722      0.00000
    320       3.0977      0.00000
    321       3.1671      0.00000
    322       3.1884      0.00000
    323       3.2854      0.00000
    324       3.3159      0.00000
    325       3.3493      0.00000
    326       3.3557      0.00000
    327       3.3630      0.00000
    328       3.4593      0.00000
    329       3.4823      0.00000
    330       3.4997      0.00000
    331       3.5364      0.00000
    332       3.5817      0.00000
    333       3.6133      0.00000
    334       3.7103      0.00000
    335       3.7248      0.00000
    336       3.7374      0.00000
    337       3.7409      0.00000
    338       3.8053      0.00000
    339       3.8480      0.00000
    340       3.8578      0.00000
    341       3.8955      0.00000
    342       3.9014      0.00000
    343       3.9236      0.00000
    344       3.9447      0.00000
    345       3.9547      0.00000
    346       4.0158      0.00000
    347       4.0972      0.00000
    348       4.1097      0.00000
    349       4.1289      0.00000
    350       4.1880      0.00000
    351       4.1991      0.00000
    352       4.2404      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0718      2.00000
      2     -32.0605      2.00000
      3     -31.1460      2.00000
      4     -31.1459      2.00000
      5     -30.4499      2.00000
      6     -30.2159      2.00000
      7     -30.1110      2.00000
      8     -30.1098      2.00000
      9     -28.7796      2.00000
     10     -28.7710      2.00000
     11     -28.0669      2.00000
     12     -28.0623      2.00000
     13     -26.4572      2.00000
     14     -25.8067      2.00000
     15     -25.7458      2.00000
     16     -25.6203      2.00000
     17     -25.6156      2.00000
     18     -25.4254      2.00000
     19     -25.1944      2.00000
     20     -25.1740      2.00000
     21     -24.7779      2.00000
     22     -24.7693      2.00000
     23     -24.6145      2.00000
     24     -24.5925      2.00000
     25     -24.5913      2.00000
     26     -24.5729      2.00000
     27     -24.5720      2.00000
     28     -24.5072      2.00000
     29     -24.4235      2.00000
     30     -24.3403      2.00000
     31     -24.3325      2.00000
     32     -24.2409      2.00000
     33     -24.2371      2.00000
     34     -24.2327      2.00000
     35     -24.0198      2.00000
     36     -24.0188      2.00000
     37     -23.8717      2.00000
     38     -23.8711      2.00000
     39     -23.7956      2.00000
     40     -23.7513      2.00000
     41     -23.7420      2.00000
     42     -23.5148      2.00000
     43     -23.5124      2.00000
     44     -22.9513      2.00000
     45     -22.9510      2.00000
     46     -22.5843      2.00000
     47     -22.5581      2.00000
     48     -22.5522      2.00000
     49     -22.3091      2.00000
     50     -22.3064      2.00000
     51     -20.6437      2.00000
     52     -20.6423      2.00000
     53     -20.4989      2.00000
     54     -20.4972      2.00000
     55     -20.4547      2.00000
     56     -20.4521      2.00000
     57     -20.4510      2.00000
     58     -20.4485      2.00000
     59     -20.1593      2.00000
     60     -20.1586      2.00000
     61     -20.0390      2.00000
     62     -20.0354      2.00000
     63     -18.7004      2.00000
     64     -17.9831      2.00000
     65     -16.9450      2.00000
     66     -16.7967      2.00000
     67     -16.7051      2.00000
     68     -16.1653      2.00000
     69     -15.9796      2.00000
     70     -15.9001      2.00000
     71     -15.6080      2.00000
     72     -15.5831      2.00000
     73     -15.5258      2.00000
     74     -15.4511      2.00000
     75     -15.3545      2.00000
     76     -15.3440      2.00000
     77     -14.6717      2.00000
     78     -14.6673      2.00000
     79     -14.6345      2.00000
     80     -14.6340      2.00000
     81     -14.6148      2.00000
     82     -14.6117      2.00000
     83     -14.4461      2.00000
     84     -14.4132      2.00000
     85     -14.1618      2.00000
     86     -14.1542      2.00000
     87     -14.0486      2.00000
     88     -14.0321      2.00000
     89     -13.9175      2.00000
     90     -13.9165      2.00000
     91     -13.7957      2.00000
     92     -13.7720      2.00000
     93     -13.7180      2.00000
     94     -13.7113      2.00000
     95     -13.7105      2.00000
     96     -13.6442      2.00000
     97     -13.6368      2.00000
     98     -13.6103      2.00000
     99     -13.5665      2.00000
    100     -13.5661      2.00000
    101     -13.5444      2.00000
    102     -13.4018      2.00000
    103     -13.3735      2.00000
    104     -13.2915      2.00000
    105     -13.0630      2.00000
    106     -13.0189      2.00000
    107     -12.4485      2.00000
    108     -12.2022      2.00000
    109     -12.1873      2.00000
    110     -12.1771      2.00000
    111     -12.1012      2.00000
    112     -12.0682      2.00000
    113     -11.8321      2.00000
    114     -11.7708      2.00000
    115     -11.7605      2.00000
    116     -11.7591      2.00000
    117     -11.5977      2.00000
    118     -11.5552      2.00000
    119     -11.5433      2.00000
    120     -11.3921      2.00000
    121     -11.3879      2.00000
    122     -11.3249      2.00000
    123     -11.2700      2.00000
    124     -11.0917      2.00000
    125     -11.0083      2.00000
    126     -10.9594      2.00000
    127     -10.7707      2.00000
    128     -10.7593      2.00000
    129     -10.7375      2.00000
    130     -10.7275      2.00000
    131     -10.7186      2.00000
    132     -10.7157      2.00000
    133     -10.6398      2.00000
    134     -10.5725      2.00000
    135     -10.5171      2.00000
    136     -10.4668      2.00000
    137     -10.4342      2.00000
    138     -10.3779      2.00000
    139     -10.1490      2.00000
    140     -10.0730      2.00000
    141     -10.0657      2.00000
    142     -10.0506      2.00000
    143     -10.0500      2.00000
    144      -9.8706      2.00000
    145      -9.4315      2.00000
    146      -9.4153      2.00000
    147      -9.4060      2.00000
    148      -9.3822      2.00000
    149      -9.1104      2.00000
    150      -9.1074      2.00000
    151      -8.8542      2.00000
    152      -8.8228      2.00000
    153      -8.6643      2.00000
    154      -8.6167      2.00000
    155      -8.5988      2.00000
    156      -8.5404      2.00000
    157      -8.5176      2.00000
    158      -8.5071      2.00000
    159      -8.4177      2.00000
    160      -8.3434      2.00000
    161      -8.2803      2.00000
    162      -8.2328      2.00000
    163      -8.1974      2.00000
    164      -8.1725      2.00000
    165      -8.1448      2.00000
    166      -8.0941      2.00000
    167      -8.0846      2.00000
    168      -8.0035      2.00000
    169      -7.9400      2.00000
    170      -7.9289      2.00000
    171      -7.9164      2.00000
    172      -7.8575      2.00000
    173      -7.8378      2.00000
    174      -7.8375      2.00000
    175      -7.8205      2.00000
    176      -7.8164      2.00000
    177      -7.7508      2.00000
    178      -7.7181      2.00000
    179      -7.7078      2.00000
    180      -7.6503      2.00000
    181      -7.6423      2.00000
    182      -7.6195      2.00000
    183      -7.5542      2.00000
    184      -7.4367      2.00000
    185      -7.4102      2.00000
    186      -7.4096      2.00000
    187      -7.3962      2.00000
    188      -7.3239      2.00000
    189      -7.2823      2.00000
    190      -7.2681      2.00000
    191      -7.2639      2.00000
    192      -7.2409      2.00000
    193      -7.2391      2.00000
    194      -7.1835      2.00000
    195      -7.1140      2.00000
    196      -7.0633      2.00000
    197      -7.0557      2.00000
    198      -7.0236      2.00000
    199      -7.0113      2.00000
    200      -6.8591      2.00000
    201      -6.7550      2.00000
    202      -6.6875      2.00000
    203      -6.6617      2.00000
    204      -6.5618      2.00000
    205      -6.5438      2.00000
    206      -6.4766      2.00000
    207      -6.4420      2.00000
    208      -6.3727      2.00000
    209      -6.3312      2.00000
    210      -6.2855      2.00000
    211      -6.2586      2.00000
    212      -6.1977      2.00000
    213      -6.1196      2.00000
    214      -6.0186      2.00000
    215      -6.0042      2.00000
    216      -5.9672      2.00000
    217      -5.9659      2.00000
    218      -5.8466      2.00000
    219      -5.8266      2.00000
    220      -5.7127      2.00000
    221      -5.6999      2.00000
    222      -5.6185      2.00000
    223      -5.5845      2.00000
    224      -5.5583      2.00000
    225      -5.4903      2.00000
    226      -5.3638      2.00000
    227      -5.3384      2.00000
    228      -5.2317      2.00000
    229      -5.1567      2.00000
    230      -5.0698      2.00000
    231      -5.0461      2.00000
    232      -5.0363      2.00000
    233      -5.0094      2.00000
    234      -4.9984      2.00000
    235      -4.9371      2.00000
    236      -4.9121      2.00000
    237      -4.8768      2.00000
    238      -4.8589      2.00000
    239      -4.7757      2.00000
    240      -4.6458      2.00000
    241      -4.5268      2.00000
    242      -4.5074      2.00000
    243      -4.5026      2.00000
    244      -4.4442      2.00000
    245      -4.3955      2.00000
    246      -4.3605      2.00000
    247      -4.3570      2.00000
    248      -4.3285      2.00000
    249      -4.2903      2.00000
    250      -4.2621      2.00000
    251      -4.2422      2.00000
    252      -4.2149      2.00000
    253      -4.1810      2.00000
    254      -4.1617      2.00000
    255      -4.1586      2.00000
    256      -4.1150      2.00000
    257      -4.1123      2.00000
    258      -4.0660      2.00000
    259      -4.0203      2.00000
    260      -3.9955      2.00000
    261      -3.9809      2.00000
    262      -3.9745      2.00000
    263      -3.8741      2.00000
    264      -3.8502      2.00000
    265      -3.8204      2.00000
    266      -3.8085      2.00000
    267      -3.7786      2.00000
    268      -3.6614      2.00000
    269      -2.5352      2.00000
    270      -2.4812      2.00000
    271      -2.3180      2.00000
    272      -2.3095      2.00000
    273      -2.2525      2.00000
    274      -2.2435      2.00000
    275      -2.2358      1.99999
    276      -2.2318      1.99999
    277      -2.1663      1.98688
    278      -2.1498      1.95598
    279      -2.1183      1.73845
    280      -2.0971      1.39851
    281      -1.9996      0.02534
    282      -0.8812      0.00000
    283      -0.5923      0.00000
    284      -0.2149      0.00000
    285      -0.2097      0.00000
    286       0.1082      0.00000
    287       0.7573      0.00000
    288       0.9130      0.00000
    289       0.9628      0.00000
    290       1.0884      0.00000
    291       1.2121      0.00000
    292       1.2499      0.00000
    293       1.5794      0.00000
    294       1.6185      0.00000
    295       1.7446      0.00000
    296       1.8137      0.00000
    297       1.8533      0.00000
    298       1.9285      0.00000
    299       2.0115      0.00000
    300       2.0949      0.00000
    301       2.2650      0.00000
    302       2.2939      0.00000
    303       2.3292      0.00000
    304       2.4173      0.00000
    305       2.4693      0.00000
    306       2.5857      0.00000
    307       2.6018      0.00000
    308       2.6428      0.00000
    309       2.6788      0.00000
    310       2.7290      0.00000
    311       2.7833      0.00000
    312       2.8206      0.00000
    313       2.8285      0.00000
    314       2.8735      0.00000
    315       2.9461      0.00000
    316       2.9660      0.00000
    317       3.0063      0.00000
    318       3.0377      0.00000
    319       3.1089      0.00000
    320       3.1679      0.00000
    321       3.1822      0.00000
    322       3.1986      0.00000
    323       3.2037      0.00000
    324       3.2755      0.00000
    325       3.3387      0.00000
    326       3.3403      0.00000
    327       3.3674      0.00000
    328       3.3975      0.00000
    329       3.4484      0.00000
    330       3.4624      0.00000
    331       3.4858      0.00000
    332       3.5289      0.00000
    333       3.5708      0.00000
    334       3.6013      0.00000
    335       3.6165      0.00000
    336       3.6822      0.00000
    337       3.6957      0.00000
    338       3.7212      0.00000
    339       3.8359      0.00000
    340       3.8464      0.00000
    341       3.8573      0.00000
    342       3.9396      0.00000
    343       3.9505      0.00000
    344       3.9823      0.00000
    345       3.9823      0.00000
    346       4.0139      0.00000
    347       4.0466      0.00000
    348       4.0644      0.00000
    349       4.1139      0.00000
    350       4.1273      0.00000
    351       4.1966      0.00000
    352       4.2034      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.641  -0.330   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.330  -1.842   0.000  -0.002   0.005   0.000  -0.002   0.004
  0.000   0.000 -17.303   0.000  -0.000 -17.037   0.000  -0.000
 -0.002  -0.002   0.000 -17.319  -0.004   0.000 -17.053  -0.004
  0.003   0.005  -0.000  -0.004 -17.323  -0.000  -0.004 -17.057
  0.000   0.000 -17.037   0.000  -0.000 -16.768   0.000  -0.000
 -0.002  -0.002   0.000 -17.053  -0.004   0.000 -16.783  -0.004
  0.003   0.004  -0.000  -0.004 -17.057  -0.000  -0.004 -16.787
 -0.000  -0.000   0.004  -0.000   0.000   0.004  -0.000   0.000
  0.000   0.000  -0.002   0.000  -0.000  -0.002   0.000  -0.000
 -0.003  -0.001  -0.000  -0.003  -0.002  -0.000  -0.003  -0.002
 -0.004  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.002
 -0.008  -0.002  -0.000   0.000   0.005  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.039   0.068   0.000   0.039  -0.069   0.000   0.000   0.002   0.003   0.006
 -0.006   0.196   0.000   0.061  -0.150   0.000  -0.040   0.110   0.000   0.000  -0.008  -0.014  -0.018
  0.000   0.000   4.024   0.000   0.000  -1.889   0.000   0.000  -0.064   0.064   0.000   0.000   0.000
 -0.039   0.061   0.000   2.786  -0.502   0.000  -0.840   0.444   0.000   0.000  -0.007  -0.015  -0.041
  0.068  -0.150   0.000  -0.502   2.509   0.000   0.444  -0.610   0.000   0.000   0.026  -0.013   0.004
  0.000   0.000  -1.889   0.000   0.000   1.769   0.000   0.000   0.051  -0.053   0.000   0.000   0.000
  0.039  -0.040   0.000  -0.840   0.444   0.000   0.903  -0.389   0.000   0.000   0.011   0.007   0.035
 -0.069   0.110   0.000   0.444  -0.610   0.000  -0.389   0.718   0.000   0.000  -0.019   0.015  -0.011
  0.000   0.000  -0.064   0.000   0.000   0.051   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.064   0.000   0.000  -0.053   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000  -0.007   0.026   0.000   0.011  -0.019   0.000   0.000   0.002  -0.001   0.001
  0.003  -0.014   0.000  -0.015  -0.013   0.000   0.007   0.015   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.018   0.000  -0.041   0.004   0.000   0.035  -0.011   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196316
  Edisp (eV):   -8.23793

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89265.03565 87654.86667-99710.43393     0.00000    -0.00000    61.08165
  Hartree 98318.50032 97449.63417-86271.18750    -0.00000    -0.00000   118.89205
  E(xc)   -2500.67981 -2504.93271 -2505.21992    -0.00000    -0.00000     0.06813
  Local  ************************178250.24149    -0.00000     0.00000  -190.76843
  n-local  -661.43766  -676.87721  -678.12846    -0.00000     0.00000    -4.02348
  augment   149.01669   160.10839   162.37440    -0.00000     0.00000    -0.59698
  Kinetic 10092.63775 10297.23992 10284.24587    -0.00000    -0.00000    12.92861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.57646    -9.37884    -6.96460    -0.00000     0.00000     0.17910
  -------------------------------------------------------------------------------------
  Total      -5.47368     3.27683    -6.42474     0.00000     0.00000    -2.23934
  in kB      -2.38019     1.42490    -2.79375     0.00000     0.00000    -0.97376
  external pressure =       -1.25 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E+03 0.377E-11 0.840E+03   -.144E+03 0.227E-11 -.841E+03   -.170E+01 0.000E+00 0.913E+00   -.139E+00 -.544E-12 0.180E-01
   -.146E+03 -.119E-11 -.390E+02   0.146E+03 0.770E-12 0.358E+02   0.300E+00 0.000E+00 0.321E+01   0.657E-03 -.282E-12 -.215E+00
   0.629E+02 -.475E+02 0.149E+03   -.631E+02 0.472E+02 -.152E+03   0.971E-01 0.257E+00 0.310E+01   -.251E-01 0.790E-01 -.321E+00
   0.629E+02 0.475E+02 0.149E+03   -.631E+02 -.472E+02 -.152E+03   0.971E-01 -.257E+00 0.310E+01   -.251E-01 -.790E-01 -.321E+00
   -.104E+03 -.127E-11 0.380E+02   0.104E+03 -.441E-12 -.388E+02   -.436E+00 0.000E+00 0.114E+01   0.368E-01 -.893E-13 -.159E+00
   0.157E+03 0.190E-11 0.107E+04   -.154E+03 0.400E-14 -.107E+04   -.315E+01 0.000E+00 0.512E+00   0.319E+00 -.709E-12 -.833E-01
   -.683E+02 -.997E+02 0.888E+03   0.687E+02 0.100E+03 -.890E+03   -.699E+00 0.243E-01 0.175E+01   0.284E+00 -.195E+00 -.105E+00
   -.683E+02 0.997E+02 0.888E+03   0.687E+02 -.100E+03 -.890E+03   -.699E+00 -.243E-01 0.175E+01   0.284E+00 0.195E+00 -.105E+00
   0.558E+00 -.110E+02 0.876E+02   -.988E+00 0.107E+02 -.893E+02   0.432E+00 0.270E+00 0.146E+01   -.426E-02 0.226E-01 -.140E-01
   0.558E+00 0.110E+02 0.876E+02   -.988E+00 -.107E+02 -.893E+02   0.432E+00 -.270E+00 0.146E+01   -.426E-02 -.226E-01 -.140E-01
   0.758E+01 0.469E+01 -.208E+03   -.861E+01 -.397E+01 0.207E+03   0.121E+01 -.649E+00 0.769E+00   -.352E-02 0.336E-01 -.316E-01
   0.758E+01 -.469E+01 -.208E+03   -.861E+01 0.397E+01 0.207E+03   0.121E+01 0.649E+00 0.769E+00   -.352E-02 -.336E-01 -.316E-01
   0.255E+01 0.367E-13 -.209E+03   -.211E+01 -.246E-13 0.209E+03   -.413E+00 0.000E+00 0.248E+00   0.171E-02 0.160E-12 -.167E-01
   0.219E+02 0.845E-12 -.274E+03   -.220E+02 0.257E-13 0.272E+03   -.563E-01 0.000E+00 0.220E+01   0.207E-01 -.975E-13 -.483E-01
   0.541E+01 -.218E+02 -.173E+03   -.377E+01 0.210E+02 0.172E+03   -.166E+01 0.590E+00 0.106E+00   0.886E-03 0.200E-01 -.269E-01
   0.541E+01 0.218E+02 -.173E+03   -.377E+01 -.210E+02 0.172E+03   -.166E+01 -.590E+00 0.106E+00   0.886E-03 -.200E-01 -.269E-01
   0.350E+01 0.357E+02 -.324E+03   -.741E+00 -.358E+02 0.317E+03   -.276E+01 0.228E+00 0.692E+01   0.684E-02 0.478E-01 -.929E-01
   0.350E+01 -.357E+02 -.324E+03   -.741E+00 0.358E+02 0.317E+03   -.276E+01 -.228E+00 0.692E+01   0.684E-02 -.478E-01 -.929E-01
   0.246E+02 0.125E+01 -.380E+03   -.234E+02 0.117E+01 0.380E+03   -.117E+01 -.252E+01 0.931E+00   0.165E-01 0.102E+00 -.144E+00
   0.246E+02 -.125E+01 -.380E+03   -.234E+02 -.117E+01 0.380E+03   -.117E+01 0.252E+01 0.931E+00   0.165E-01 -.102E+00 -.144E+00
   0.219E+02 0.176E+01 0.716E+03   -.220E+02 -.668E+00 -.720E+03   0.332E+00 -.913E+00 0.401E+01   -.988E-02 -.845E-01 0.912E-01
   0.219E+02 -.176E+01 0.716E+03   -.220E+02 0.668E+00 -.720E+03   0.332E+00 0.913E+00 0.401E+01   -.988E-02 0.845E-01 0.912E-01
   -.196E+02 0.375E+02 0.673E+03   0.198E+02 -.363E+02 -.677E+03   -.412E+00 -.120E+01 0.398E+01   0.439E-01 -.273E-01 -.257E+00
   -.196E+02 -.375E+02 0.673E+03   0.198E+02 0.363E+02 -.677E+03   -.412E+00 0.120E+01 0.398E+01   0.439E-01 0.273E-01 -.257E+00
   0.114E+03 -.691E-12 -.114E+02   -.114E+03 0.449E-12 0.112E+02   0.230E-01 0.000E+00 0.307E+00   0.813E-03 -.131E-12 -.162E+00
   -.281E+02 0.256E-12 -.795E+03   0.284E+02 0.961E-13 0.796E+03   -.895E-01 0.000E+00 -.494E+00   -.600E-01 -.521E-12 -.509E-01
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 -----------------------------------------------------------------------------------------------
   0.710E+02 0.594E-10 -.217E+03   -.134E-11 -.480E-12 0.160E-11   -.715E+02 0.000E+00 0.225E+03   0.589E+00 0.179E-11 -.825E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.12798      8.02780      1.28920         0.173064      0.000000     -0.023831
      4.76702      8.02780      5.52618        -0.051168      0.000000     -0.033733
      5.41270     13.04207      4.09298        -0.084942      0.025517      0.061451
      5.41270      3.01353      4.09298        -0.084942     -0.025517      0.061451
      0.81925      0.00000      5.05929         0.129745      0.000000      0.116145
      2.73465      0.00000      0.25520        -0.043589      0.000000      0.020205
      2.77035      5.49584      1.35496        -0.060548      0.011377     -0.030724
      2.77035     10.55976      1.35496        -0.060548     -0.011377     -0.030724
      9.37492     11.91550      3.00160         0.018077      0.066422     -0.230935
      9.37492      4.14010      3.00160         0.018077     -0.066422     -0.230935
      1.15036     11.86951      8.61663         0.113832      0.065072      0.066321
      1.15036      4.18609      8.61663         0.113832     -0.065072      0.066321
      7.89922      0.00000      9.01429        -0.028243      0.000000     -0.096679
      3.25525      8.02780      9.24012        -0.094897      0.000000      0.073293
      5.60293     12.36597      8.25076         0.006073     -0.154123     -0.245649
      5.60293      3.68963      8.25076         0.006073      0.154123     -0.245649
      8.39794     13.28231      7.26870        -0.022929      0.150539      0.101916
      8.39794      2.77329      7.26870        -0.022929     -0.150539      0.101916
      3.56768     10.80920      7.70768        -0.016113     -0.054307      0.019394
      3.56768      5.24640      7.70768        -0.016113      0.054307      0.019394
      9.17141      5.40618      0.60963         0.114058      0.113789      0.046857
      9.17141     10.64942      0.60963         0.114058     -0.113789      0.046857
      4.73382      2.85946      0.83126        -0.201409     -0.094400      0.314841
      4.73382     13.19614      0.83126        -0.201409      0.094400      0.314841
      1.56826      8.02780      5.32339        -0.098471      0.000000      0.037968
      8.11884      8.02780      9.81666         0.091661      0.000000     -0.020060
      3.16001     14.18152      6.53861         0.079745     -0.006344      0.031361
      3.16001      1.87408      6.53861         0.079745      0.006344      0.031361
      6.76168      0.00000      4.78274         0.169436      0.000000     -0.223524
      0.05896      0.00000      2.08285         0.044800      0.000000      0.304224
      5.51230      6.08646      3.41066        -0.007126     -0.001551      0.086984
      5.51230      9.96914      3.41066        -0.007126      0.001551      0.086984
      3.63899     11.61339      8.99122         0.012824      0.032590     -0.207441
      3.63899      4.44221      8.99122         0.012824     -0.032590     -0.207441
      8.88464     12.09122      8.06373        -0.121463      0.001349     -0.210845
      8.88464      3.96438      8.06373        -0.121463     -0.001349     -0.210845
      6.93120     13.14075      7.05690         0.188338     -0.002010     -0.034196
      6.93120      2.91485      7.05690         0.188338      0.002010     -0.034196
      8.59982     14.47289      8.21818        -0.012963      0.111423      0.076944
      8.59982      1.58271      8.21818        -0.012963     -0.111423      0.076944
      3.97454      9.39763      8.02169        -0.108121      0.016632     -0.054041
      3.97454      6.65797      8.02169        -0.108121     -0.016632     -0.054041
      2.17246     10.86797      7.21003         0.033168     -0.062385      0.046577
      2.17246      5.18763      7.21003         0.033168      0.062385      0.046577
      9.14973     13.51504      6.06429         0.028363     -0.086712     -0.022748
      9.14973      2.54056      6.06429         0.028363      0.086712     -0.022748
      4.57423     11.34634      6.78003         0.020853      0.012157     -0.160694
      4.57423      4.70926      6.78003         0.020853     -0.012157     -0.160694
      1.42761      8.02780      8.34828        -0.120509      0.000000     -0.033325
      8.15022     10.92231      4.48344         0.027749      0.085655      0.063664
      8.15022      5.13329      4.48344         0.027749     -0.085655      0.063664
      1.58801     13.81154      8.90002        -0.053715     -0.024990      0.030634
      1.58801      2.24406      8.90002        -0.053715      0.024990      0.030634
      6.36258     10.59438      9.00312        -0.008797      0.072005      0.062819
      6.36258      5.46122      9.00312        -0.008797     -0.072005      0.062819
      1.35034     10.97466      4.17407        -0.012812      0.028901     -0.041981
      1.35034      5.08094      4.17407        -0.012812     -0.028901     -0.041981
      3.10382      8.02780      2.31292        -0.055310      0.000000      0.034900
      4.77499      4.25203      0.35555         0.083120      0.115557     -0.109179
      4.77499     11.80357      0.35555         0.083120     -0.115557     -0.109179
      9.30154      3.92938      0.91695        -0.029901     -0.098472      0.054884
      9.30154     12.12622      0.91695        -0.029901      0.098472      0.054884
      0.67390      5.83895     -0.25834         0.050317      0.046295      0.065010
      0.67390     10.21665     -0.25834         0.050317     -0.046295      0.065010
      7.86618      5.76384      0.04126         0.107292     -0.046234      0.217074
      7.86618     10.29176      0.04126         0.107292      0.046234      0.217074
      4.31683      1.94359     -0.23892        -0.014863     -0.116990     -0.246875
      4.31683     14.11201     -0.23892        -0.014863      0.116990     -0.246875
      6.05679      2.44735      1.37887         0.061146     -0.053850      0.124734
      6.05679     13.60825      1.37887         0.061146      0.053850      0.124734
      9.33422      6.01238      2.03308        -0.084412      0.020135     -0.241100
      9.33422     10.04322      2.03308        -0.084412     -0.020135     -0.241100
      3.72901      2.74705      1.99137        -0.115425      0.136980      0.130987
      3.72901     13.30855      1.99137        -0.115425     -0.136980      0.130987
      5.02059      8.02780     10.45548        -0.063206      0.000000     -0.031305
      6.31359      0.00000     10.09044        -0.153010      0.000000     -0.005351
     -0.41196      0.00000     10.65029        -0.145434      0.000000     -0.222083
      1.30206      2.62854      3.21878         0.002075      0.158169     -0.073811
      1.30206     13.42706      3.21878         0.002075     -0.158169     -0.073811
      6.01125     13.39414      9.89386        -0.081098      0.124559      0.063208
      6.01125      2.66146      9.89386        -0.081098     -0.124559      0.063208
      0.84800     10.59620     10.16807        -0.058843     -0.048649      0.037031
      0.84800      5.45940     10.16807        -0.058843      0.048649      0.037031
      7.99494      2.57711      3.04996        -0.113387     -0.062937     -0.198112
      7.99494     13.47849      3.04996        -0.113387      0.062937     -0.198112
      5.45096      0.00000      7.40259         0.025424      0.000000      0.026372
      1.43052      8.02780      7.33125        -0.010490      0.000000     -0.008379
      0.49089      8.02780      8.65335         0.095685      0.000000      0.058871
      7.31658     10.54025      4.06305         0.006478      0.011213      0.031802
      7.31658      5.51535      4.06305         0.006478     -0.011213      0.031802
      8.71264     10.14947      4.67348        -0.085814     -0.032722     -0.067022
      8.71264      5.90613      4.67348        -0.085814      0.032722     -0.067022
      2.22115     14.03177      8.08766        -0.101793      0.041197      0.142075
      2.22115      2.02383      8.08766        -0.101793     -0.041197      0.142075
      0.73223     14.26297      8.68435         0.030369      0.011851     -0.008478
      0.73223      1.79263      8.68435         0.030369     -0.011851     -0.008478
      7.22245     10.12670      8.99254         0.052494      0.117289     -0.041595
      7.22245      5.92890      8.99254         0.052494     -0.117289     -0.041595
      5.68809      9.89031      8.90696        -0.039391     -0.038936      0.017239
      5.68809      6.16529      8.90696        -0.039391      0.038936      0.017239
      1.35610     10.01844      4.41251         0.039152     -0.083868      0.031723
      1.35610      6.03716      4.41251         0.039152      0.083868      0.031723
      1.57954     11.45229      4.98997         0.140731      0.069277      0.003391
      1.57954      4.60331      4.98997         0.140731     -0.069277      0.003391
      2.58316      8.02780      3.14104        -0.046504      0.000000     -0.016402
      4.03938      8.02780      2.60345        -0.005257      0.000000      0.070145
      4.90466      8.02780     11.42453        -0.041504      0.000000     -0.041475
      6.01262      8.02780     10.28845        -0.019303      0.000000     -0.022344
      5.26926      0.00000      8.35308         0.111226      0.000000      0.144256
     -0.62379      0.00000     11.59471        -0.079442      0.000000      0.093393
      5.35863      0.00000     10.23807        -0.041297      0.000000      0.219373
      0.55250      0.00000     10.55809         0.239578      0.000000     -0.005300
      2.16667      2.82122      2.73889        -0.065980     -0.309640      0.008522
      2.16667     13.23438      2.73889        -0.065980      0.309640      0.008522
      0.96702      1.79027      2.80953         0.041546      0.051736     -0.245066
      0.96702     14.26533      2.80953         0.041546     -0.051736     -0.245066
      5.71767     13.13203     10.77954        -0.034794     -0.115536      0.012235
      5.71767      2.92357     10.77954        -0.034794      0.115536      0.012235
      6.16382     14.38401      9.91306         0.085558      0.140404      0.194991
      6.16382      1.67159      9.91306         0.085558     -0.140404      0.194991
     -0.00658     10.11939     10.29206         0.147549     -0.032862     -0.104601
     -0.00658      5.93621     10.29206         0.147549      0.032862     -0.104601
      1.54856      9.91393     10.35311        -0.106308      0.060629      0.076431
      1.54856      6.14167     10.35311        -0.106308     -0.060629      0.076431
      8.39764      1.68374      2.94145         0.033308      0.117991     -0.070984
      8.39764     14.37186      2.94145         0.033308     -0.117991     -0.070984
      7.35737      2.61132      2.24854         0.081984      0.101775      0.167826
      7.35737     13.44428      2.24854         0.081984     -0.101775      0.167826
      6.36752      0.00000      6.03276        -0.023065      0.000000      0.103821
      4.55182      0.00000      6.97868         0.113577      0.000000     -0.004880
 -----------------------------------------------------------------------------------
    total drift:                               -0.004791      0.000000      0.023632


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.6596285691 eV

  energy  without entropy=     -667.6083192949  energy(sigma->0) =     -667.63397393
 
 d Force = 0.8302547E-01[ 0.499E-01, 0.116E+00]  d Energy = 0.8375159E-01-0.726E-03
 d Force = 0.1475833E+01[ 0.177E+01, 0.118E+01]  d Ewald  = 0.1475415E+01 0.418E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.083752  1 .order   -0.083025   -0.116138   -0.049913
  (g-gl).g = 0.390E+00      g.g   = 0.459E+00  gl.gl    = 0.529E+00
 g(Force)  = 0.459E+00   g(Stress)= 0.000E+00 ortho     = 0.573E-02
 gamma     =   0.73707
 trial     =   0.25068
 opt step  =   0.43962  (harmonic =   0.43962) maximal distance =0.03667737
 next E    =  -667.677712   (d E  =  -0.10183)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1653346E-01  (-0.1800013E+01)
 number of electron     559.9999950 magnetization 
 augmentation part       34.6543998 magnetization 

  free energy =  -0.659405231551E+03  energy without entropy=  -0.659353381905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1206317E+00  (-0.1234947E+00)
 number of electron     559.9999953 magnetization 
 augmentation part       34.4472024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1654
  0.1654

  free energy =  -0.659525863294E+03  energy without entropy=  -0.659462941261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.6079426E-01  (-0.1880022E+00)
 number of electron     559.9999949 magnetization 
 augmentation part       34.6653257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4618
  0.8232  0.1003

  free energy =  -0.659465069029E+03  energy without entropy=  -0.659416477620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2245779E-01  (-0.3439815E-01)
 number of electron     559.9999950 magnetization 
 augmentation part       34.7794080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3977
  0.9340  0.1179  0.1411

  free energy =  -0.659487526819E+03  energy without entropy=  -0.659461264833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4320166E-01  (-0.1836551E-01)
 number of electron     559.9999950 magnetization 
 augmentation part       34.6392064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6498
  1.3901  0.9657  0.1187  0.1247

  free energy =  -0.659444325164E+03  energy without entropy=  -0.659393437463E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.9509089E-03  (-0.4997363E-02)
 number of electron     559.9999950 magnetization 
 augmentation part       34.6246612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7336
  1.7955  0.9601  0.6694  0.1175  0.1253

  free energy =  -0.659443374255E+03  energy without entropy=  -0.659392297074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.7616525E-03  (-0.1162056E-02)
 number of electron     559.9999950 magnetization 
 augmentation part       34.6229912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8214
  2.1852  0.9214  0.9214  0.6580  0.1178  0.1247

  free energy =  -0.659442612602E+03  energy without entropy=  -0.659391313481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.5993723E-05  (-0.9066464E-04)
 number of electron     559.9999950 magnetization 
 augmentation part       34.6229912 magnetization 

  free energy =  -0.659442618596E+03  energy without entropy=  -0.659391089334E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5276       2 -39.3302       3 -38.4161       4 -38.4161       5 -39.3898
       6 -37.7304       7 -37.3684       8 -37.3684       9 -42.0042      10 -42.0042
      11 -44.6897      12 -44.6897      13 -44.8847      14 -44.7674      15 -44.6797
      16 -44.6797      17 -99.7117      18 -99.7117      19-100.2697      20-100.2697
      21 -96.1684      22 -96.1684      23 -96.1829      24 -96.1829      25 -97.3679
      26 -98.5066      27 -97.1332      28 -97.1332      29 -98.5544      30 -96.4902
      31 -96.1346      32 -96.1346      33 -79.7957      34 -79.7957      35 -79.4265
      36 -79.4265      37 -79.4165      38 -79.4165      39 -79.6314      40 -79.6314
      41 -80.0380      42 -80.0380      43 -80.0130      44 -80.0130      45 -78.8381
      46 -78.8381      47 -79.6534      48 -79.6534      49 -80.0299      50 -78.3243
      51 -78.3243      52 -79.7440      53 -79.7440      54 -80.5006      55 -80.5006
      56 -78.8119      57 -78.8119      58 -77.8535      59 -75.7928      60 -75.7928
      61 -75.9804      62 -75.9804      63 -75.8012      64 -75.8012      65 -75.8454
      66 -75.8454      67 -75.8101      68 -75.8101      69 -76.0707      70 -76.0707
      71 -76.0114      72 -76.0114      73 -75.9217      74 -75.9217      75 -80.9045
      76 -79.7432      77 -81.7821      78 -77.9134      79 -77.9134      80 -81.0965
      81 -81.0965      82 -81.1145      83 -81.1145      84 -77.7075      85 -77.7075
      86 -79.4335      87 -42.6611      88 -43.6965      89 -41.2623      90 -41.2623
      91 -42.4259      92 -42.4259      93 -42.0362      94 -42.0362      95 -43.4585
      96 -43.4585      97 -44.0977      98 -44.0977      99 -44.1409     100 -44.1409
     101 -42.2612     102 -42.2612     103 -42.6515     104 -42.6515     105 -41.8642
     106 -41.6083     107 -44.6725     108 -43.8568     109 -43.7933     110 -45.5307
     111 -44.7203     112 -45.5029     113 -40.9090     114 -40.9090     115 -41.4871
     116 -41.4871     117 -45.1410     118 -45.1410     119 -44.0987     120 -44.0987
     121 -44.4916     122 -44.4916     123 -44.4182     124 -44.4182     125 -41.4950
     126 -41.4950     127 -40.3881     128 -40.3881     129 -41.8919     130 -42.5537
 
 
 
 E-fermi :  -2.0722     XC(G=0):  -4.2074     alpha+bet : -3.1975

 Fermi energy:        -2.0722091539

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0893      2.00000
      2     -32.0560      2.00000
      3     -31.1335      2.00000
      4     -31.1334      2.00000
      5     -30.4491      2.00000
      6     -30.2400      2.00000
      7     -30.1073      2.00000
      8     -30.1061      2.00000
      9     -28.7777      2.00000
     10     -28.7694      2.00000
     11     -28.0515      2.00000
     12     -28.0469      2.00000
     13     -26.3913      2.00000
     14     -25.7988      2.00000
     15     -25.7366      2.00000
     16     -25.6333      2.00000
     17     -25.6284      2.00000
     18     -25.4202      2.00000
     19     -25.1988      2.00000
     20     -25.1780      2.00000
     21     -24.8042      2.00000
     22     -24.7960      2.00000
     23     -24.6007      2.00000
     24     -24.6005      2.00000
     25     -24.5995      2.00000
     26     -24.5973      2.00000
     27     -24.5964      2.00000
     28     -24.4682      2.00000
     29     -24.4506      2.00000
     30     -24.3465      2.00000
     31     -24.3399      2.00000
     32     -24.2478      2.00000
     33     -24.2463      2.00000
     34     -24.2266      2.00000
     35     -23.9823      2.00000
     36     -23.9817      2.00000
     37     -23.8774      2.00000
     38     -23.8773      2.00000
     39     -23.8045      2.00000
     40     -23.7564      2.00000
     41     -23.7548      2.00000
     42     -23.5094      2.00000
     43     -23.5070      2.00000
     44     -22.9506      2.00000
     45     -22.9503      2.00000
     46     -22.5906      2.00000
     47     -22.5210      2.00000
     48     -22.5149      2.00000
     49     -22.3005      2.00000
     50     -22.2978      2.00000
     51     -20.6380      2.00000
     52     -20.6373      2.00000
     53     -20.5411      2.00000
     54     -20.5395      2.00000
     55     -20.4724      2.00000
     56     -20.4696      2.00000
     57     -20.4439      2.00000
     58     -20.4412      2.00000
     59     -20.1237      2.00000
     60     -20.1230      2.00000
     61     -20.0781      2.00000
     62     -20.0749      2.00000
     63     -18.6864      2.00000
     64     -17.9696      2.00000
     65     -16.9450      2.00000
     66     -16.8125      2.00000
     67     -16.7198      2.00000
     68     -16.1610      2.00000
     69     -15.9798      2.00000
     70     -15.9006      2.00000
     71     -15.6040      2.00000
     72     -15.6003      2.00000
     73     -15.5433      2.00000
     74     -15.4642      2.00000
     75     -15.3531      2.00000
     76     -15.3429      2.00000
     77     -14.6625      2.00000
     78     -14.6568      2.00000
     79     -14.6234      2.00000
     80     -14.6232      2.00000
     81     -14.6016      2.00000
     82     -14.5995      2.00000
     83     -14.4582      2.00000
     84     -14.3499      2.00000
     85     -14.1986      2.00000
     86     -14.1281      2.00000
     87     -14.0316      2.00000
     88     -14.0163      2.00000
     89     -13.9164      2.00000
     90     -13.9155      2.00000
     91     -13.8057      2.00000
     92     -13.7960      2.00000
     93     -13.7391      2.00000
     94     -13.7083      2.00000
     95     -13.7077      2.00000
     96     -13.6686      2.00000
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    332       3.5292      0.00000
    333       3.5623      0.00000
    334       3.5966      0.00000
    335       3.6115      0.00000
    336       3.6787      0.00000
    337       3.6884      0.00000
    338       3.7194      0.00000
    339       3.8332      0.00000
    340       3.8449      0.00000
    341       3.8570      0.00000
    342       3.9375      0.00000
    343       3.9521      0.00000
    344       3.9672      0.00000
    345       3.9811      0.00000
    346       4.0100      0.00000
    347       4.0477      0.00000
    348       4.0630      0.00000
    349       4.1135      0.00000
    350       4.1319      0.00000
    351       4.1960      0.00000
    352       4.2009      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.640  -0.335   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.335  -1.839   0.000  -0.002   0.004   0.000  -0.002   0.004
  0.000   0.000 -17.309  -0.000   0.000 -17.043  -0.000   0.000
 -0.002  -0.002  -0.000 -17.326  -0.005  -0.000 -17.059  -0.004
  0.003   0.004   0.000  -0.005 -17.330   0.000  -0.004 -17.063
  0.000   0.000 -17.043  -0.000   0.000 -16.774  -0.000   0.000
 -0.002  -0.002  -0.000 -17.059  -0.004  -0.000 -16.789  -0.004
  0.003   0.004   0.000  -0.004 -17.063   0.000  -0.004 -16.793
  0.000   0.000   0.004  -0.000   0.000   0.004  -0.000   0.000
 -0.000  -0.000  -0.003   0.000  -0.000  -0.002   0.000  -0.000
 -0.003  -0.001  -0.000  -0.003  -0.002  -0.000  -0.003  -0.002
 -0.004  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.002
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.039   0.067   0.000   0.040  -0.068   0.000   0.000   0.002   0.003   0.006
 -0.006   0.195   0.000   0.059  -0.147   0.000  -0.039   0.108   0.000   0.000  -0.008  -0.014  -0.018
  0.000   0.000   4.013   0.000   0.000  -1.879   0.000   0.000  -0.063   0.063   0.000   0.000   0.000
 -0.039   0.059   0.000   2.783  -0.507   0.000  -0.837   0.448   0.000   0.000  -0.007  -0.015  -0.040
  0.067  -0.147   0.000  -0.507   2.510   0.000   0.448  -0.611   0.000   0.000   0.026  -0.013   0.004
  0.000   0.000  -1.879   0.000   0.000   1.760   0.000   0.000   0.051  -0.052   0.000   0.000   0.000
  0.040  -0.039   0.000  -0.837   0.448   0.000   0.900  -0.392   0.000   0.000   0.011   0.007   0.035
 -0.068   0.108   0.000   0.448  -0.611   0.000  -0.392   0.719   0.000   0.000  -0.019   0.015  -0.011
  0.000   0.000  -0.063   0.000   0.000   0.051   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.063   0.000   0.000  -0.052   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000  -0.007   0.026   0.000   0.011  -0.019   0.000   0.000   0.002  -0.001   0.001
  0.003  -0.014   0.000  -0.015  -0.013   0.000   0.007   0.015   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.018   0.000  -0.040   0.004   0.000   0.035  -0.011   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196278
  Edisp (eV):   -8.23732

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89266.04459 87650.40523-99708.48624    -0.00000     0.00000    62.72254
  Hartree 98318.40228 97450.76728-86272.56373    -0.00000    -0.00000   118.57336
  E(xc)   -2500.77322 -2505.05024 -2505.35906    -0.00000    -0.00000     0.04518
  Local  ************************178249.58438    -0.00000     0.00000  -192.74109
  n-local  -661.46547  -677.39295  -677.73198    -0.00000     0.00000    -3.73179
  augment   149.09766   160.09989   162.45716    -0.00000     0.00000    -0.53816
  Kinetic 10093.35714 10297.96697 10284.57432    -0.00000    -0.00000    13.34252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.58323    -9.37303    -6.93980    -0.00000     0.00000     0.17849
  -------------------------------------------------------------------------------------
  Total      -4.38624     3.08023    -5.81702     0.00000     0.00000    -2.14895
  in kB      -1.90732     1.33942    -2.52949     0.00000     0.00000    -0.93446
  external pressure =       -1.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E+03 0.253E-11 0.839E+03   -.144E+03 0.259E-13 -.840E+03   -.166E+01 0.000E+00 0.924E+00   -.377E-01 -.167E-11 -.466E-01
   -.146E+03 0.198E-11 -.388E+02   0.146E+03 0.133E-13 0.357E+02   0.287E+00 0.000E+00 0.317E+01   0.155E-02 0.173E-12 -.198E+00
   0.621E+02 -.471E+02 0.148E+03   -.623E+02 0.469E+02 -.151E+03   0.111E+00 0.251E+00 0.311E+01   -.154E-01 0.363E-01 -.223E+00
   0.621E+02 0.471E+02 0.148E+03   -.623E+02 -.469E+02 -.151E+03   0.111E+00 -.251E+00 0.311E+01   -.154E-01 -.363E-01 -.223E+00
   -.103E+03 0.103E-11 0.382E+02   0.104E+03 0.933E-14 -.391E+02   -.415E+00 0.000E+00 0.112E+01   0.262E-01 0.105E-12 -.124E+00
   0.158E+03 -.793E-12 0.107E+04   -.155E+03 -.138E-13 -.108E+04   -.317E+01 0.000E+00 0.486E+00   0.163E+00 0.156E-11 -.537E-01
   -.690E+02 -.101E+03 0.890E+03   0.696E+02 0.101E+03 -.892E+03   -.703E+00 0.734E-01 0.171E+01   0.115E+00 -.887E-01 -.107E+00
   -.690E+02 0.101E+03 0.890E+03   0.696E+02 -.101E+03 -.892E+03   -.703E+00 -.734E-01 0.171E+01   0.115E+00 0.887E-01 -.107E+00
   0.101E+01 -.110E+02 0.873E+02   -.140E+01 0.108E+02 -.891E+02   0.386E+00 0.223E+00 0.149E+01   -.227E-02 0.710E-02 -.266E-01
   0.101E+01 0.110E+02 0.873E+02   -.140E+01 -.108E+02 -.891E+02   0.386E+00 -.223E+00 0.149E+01   -.227E-02 -.710E-02 -.266E-01
   0.764E+01 0.445E+01 -.208E+03   -.870E+01 -.373E+01 0.207E+03   0.122E+01 -.641E+00 0.758E+00   -.340E-02 0.283E-01 -.274E-01
   0.764E+01 -.445E+01 -.208E+03   -.870E+01 0.373E+01 0.207E+03   0.122E+01 0.641E+00 0.758E+00   -.340E-02 -.283E-01 -.274E-01
   0.279E+01 -.660E-12 -.209E+03   -.230E+01 -.130E-14 0.209E+03   -.532E+00 0.000E+00 0.254E+00   0.207E-02 -.309E-12 -.131E-01
   0.218E+02 0.140E-12 -.274E+03   -.218E+02 -.225E-14 0.272E+03   -.988E-01 0.000E+00 0.223E+01   0.178E-01 0.198E-12 -.430E-01
   0.548E+01 -.217E+02 -.173E+03   -.379E+01 0.209E+02 0.172E+03   -.167E+01 0.586E+00 0.130E+00   0.108E-02 0.163E-01 -.230E-01
   0.548E+01 0.217E+02 -.173E+03   -.379E+01 -.209E+02 0.172E+03   -.167E+01 -.586E+00 0.130E+00   0.108E-02 -.163E-01 -.230E-01
   0.410E+01 0.358E+02 -.323E+03   -.140E+01 -.359E+02 0.316E+03   -.302E+01 0.199E+00 0.699E+01   0.650E-02 0.352E-01 -.774E-01
   0.410E+01 -.358E+02 -.323E+03   -.140E+01 0.359E+02 0.316E+03   -.302E+01 -.199E+00 0.699E+01   0.650E-02 -.352E-01 -.774E-01
   0.229E+02 0.188E+01 -.380E+03   -.218E+02 0.524E+00 0.379E+03   -.862E+00 -.263E+01 0.867E+00   0.132E-01 0.831E-01 -.126E+00
   0.229E+02 -.188E+01 -.380E+03   -.218E+02 -.524E+00 0.379E+03   -.862E+00 0.263E+01 0.867E+00   0.132E-01 -.831E-01 -.126E+00
   0.223E+02 0.285E+01 0.715E+03   -.225E+02 -.179E+01 -.719E+03   0.330E+00 -.127E+01 0.397E+01   -.160E-02 -.285E-01 -.194E-03
   0.223E+02 -.285E+01 0.715E+03   -.225E+02 0.179E+01 -.719E+03   0.330E+00 0.127E+01 0.397E+01   -.160E-02 0.285E-01 -.194E-03
   -.186E+02 0.371E+02 0.673E+03   0.189E+02 -.360E+02 -.676E+03   -.795E+00 -.109E+01 0.401E+01   0.178E-01 0.476E-02 -.146E+00
   -.186E+02 -.371E+02 0.673E+03   0.189E+02 0.360E+02 -.676E+03   -.795E+00 0.109E+01 0.401E+01   0.178E-01 -.476E-02 -.146E+00
   0.115E+03 0.786E-13 -.126E+02   -.115E+03 0.529E-14 0.124E+02   0.343E-01 0.000E+00 0.333E+00   -.681E-02 -.388E-12 -.158E+00
   -.276E+02 0.729E-11 -.797E+03   0.278E+02 -.278E-14 0.798E+03   -.761E-01 0.000E+00 -.498E+00   -.515E-01 0.938E-12 -.447E-01
   -.168E+02 -.831E+02 -.199E+03   0.171E+02 0.830E+02 0.198E+03   -.281E+00 0.114E+00 0.138E+01   0.344E-02 0.323E-01 -.974E-01
   -.168E+02 0.831E+02 -.199E+03   0.171E+02 -.830E+02 0.198E+03   -.281E+00 -.114E+00 0.138E+01   0.344E-02 -.323E-01 -.974E-01
   0.461E+02 0.231E-12 0.179E+03   -.450E+02 0.799E-14 -.183E+03   -.102E+01 0.000E+00 0.398E+01   -.327E-02 -.113E-12 -.122E+00
   0.338E+02 -.952E-12 0.683E+03   -.344E+02 0.888E-14 -.685E+03   0.694E+00 0.000E+00 0.196E+01   -.156E-01 0.201E-12 -.778E-01
   -.650E+01 -.552E+02 0.297E+03   0.600E+01 0.551E+02 -.297E+03   0.516E+00 0.165E+00 0.952E+00   -.151E-01 -.479E-01 -.136E+00
   -.650E+01 0.552E+02 0.297E+03   0.600E+01 -.551E+02 -.297E+03   0.516E+00 -.165E+00 0.952E+00   -.151E-01 0.479E-01 -.136E+00
   0.907E+01 -.159E+03 -.890E+03   -.926E+01 0.180E+03 0.928E+03   0.145E+00 -.207E+02 -.387E+02   0.156E-01 0.106E+00 -.766E-01
   0.907E+01 0.159E+03 -.890E+03   -.926E+01 -.180E+03 0.928E+03   0.145E+00 0.207E+02 -.387E+02   0.156E-01 -.106E+00 -.766E-01
   -.533E+02 0.268E+03 -.587E+03   0.567E+02 -.302E+03 0.607E+03   -.347E+01 0.340E+02 -.197E+02   -.470E-02 0.549E-01 -.776E-01
   -.533E+02 -.268E+03 -.587E+03   0.567E+02 0.302E+03 0.607E+03   -.347E+01 -.340E+02 -.197E+02   -.470E-02 -.549E-01 -.776E-01
   0.230E+03 0.331E+02 -.224E+03   -.268E+03 -.333E+02 0.209E+03   0.387E+02 0.204E+00 0.155E+02   -.256E-02 0.266E-01 -.829E-01
   0.230E+03 -.331E+02 -.224E+03   -.268E+03 0.333E+02 0.209E+03   0.387E+02 -.204E+00 0.155E+02   -.256E-02 -.266E-01 -.829E-01
   -.432E+02 -.171E+03 -.626E+03   0.507E+02 0.193E+03 0.646E+03   -.748E+01 -.222E+02 -.200E+02   0.245E-02 0.269E-01 -.548E-01
   -.432E+02 0.171E+03 -.626E+03   0.507E+02 -.193E+03 0.646E+03   -.748E+01 0.222E+02 -.200E+02   0.245E-02 -.269E-01 -.548E-01
   -.818E+02 0.206E+03 -.486E+03   0.963E+02 -.242E+03 0.488E+03   -.147E+02 0.359E+02 -.206E+01   0.555E-01 0.615E-01 -.181E+00
   -.818E+02 -.206E+03 -.486E+03   0.963E+02 0.242E+03 0.488E+03   -.147E+02 -.359E+02 -.206E+01   0.555E-01 -.615E-01 -.181E+00
   0.255E+03 0.114E+02 -.201E+03   -.296E+03 -.149E+02 0.178E+03   0.402E+02 0.333E+01 0.238E+02   0.107E-02 0.735E-01 -.133E+00
   0.255E+03 -.114E+02 -.201E+03   -.296E+03 0.149E+02 0.178E+03   0.402E+02 -.333E+01 0.238E+02   0.107E-02 -.735E-01 -.133E+00
   -.145E+03 -.326E+02 0.792E+02   0.172E+03 0.400E+02 -.125E+03   -.270E+02 -.757E+01 0.456E+02   0.816E-02 0.323E-01 -.826E-01
   -.145E+03 0.326E+02 0.792E+02   0.172E+03 -.400E+02 -.125E+03   -.270E+02 0.757E+01 0.456E+02   0.816E-02 -.323E-01 -.826E-01
   -.169E+03 -.710E+02 -.308E+02   0.198E+03 0.850E+02 -.634E+01   -.293E+02 -.141E+02 0.372E+02   0.764E-02 0.563E-01 -.109E+00
   -.169E+03 0.710E+02 -.308E+02   0.198E+03 -.850E+02 -.634E+01   -.293E+02 0.141E+02 0.372E+02   0.764E-02 -.563E-01 -.109E+00
   0.103E+03 -.162E-11 -.535E+03   -.771E+02 -.627E-14 0.550E+03   -.256E+02 0.000E+00 -.149E+02   -.963E-01 0.419E-12 -.246E+00
   0.314E+02 0.680E+02 0.180E+01   -.297E+02 -.294E+02 0.913E+01   -.171E+01 -.386E+02 -.108E+02   -.481E-02 0.223E-01 -.108E+00
   0.314E+02 -.680E+02 0.180E+01   -.297E+02 0.294E+02 0.913E+01   -.171E+01 0.386E+02 -.108E+02   -.481E-02 -.223E-01 -.108E+00
   -.938E+02 -.578E+02 -.739E+03   0.110E+03 0.465E+02 0.768E+03   -.161E+02 0.113E+02 -.290E+02   -.495E-02 0.498E-01 -.532E-01
   -.938E+02 0.578E+02 -.739E+03   0.110E+03 -.465E+02 0.768E+03   -.161E+02 -.113E+02 -.290E+02   -.495E-02 -.498E-01 -.532E-01
   -.102E+03 0.194E+02 -.658E+03   0.975E+02 0.158E+02 0.666E+03   0.457E+01 -.351E+02 -.770E+01   0.208E-01 0.672E-01 -.616E-01
   -.102E+03 -.194E+02 -.658E+03   0.975E+02 -.158E+02 0.666E+03   0.457E+01 0.351E+02 -.770E+01   0.208E-01 -.672E-01 -.616E-01
   -.348E+02 0.288E+02 0.132E+03   0.308E+02 -.151E+02 -.169E+03   0.389E+01 -.136E+02 0.373E+02   0.127E-01 0.238E-01 -.108E+00
   -.348E+02 -.288E+02 0.132E+03   0.308E+02 0.151E+02 -.169E+03   0.389E+01 0.136E+02 0.373E+02   0.127E-01 -.238E-01 -.108E+00
   -.800E+01 -.361E-12 0.499E+03   -.673E+01 0.289E-13 -.541E+03   0.149E+02 0.000E+00 0.418E+02   0.588E-03 -.859E-12 -.725E-01
   -.503E+02 -.261E+03 0.854E+03   0.551E+02 0.306E+03 -.872E+03   -.480E+01 -.443E+02 0.178E+02   -.118E-02 -.135E+00 -.481E-03
   -.503E+02 0.261E+03 0.854E+03   0.551E+02 -.306E+03 -.872E+03   -.480E+01 0.443E+02 0.178E+02   -.118E-02 0.135E+00 -.481E-03
   -.124E+02 0.316E+03 0.697E+03   0.150E+02 -.359E+03 -.698E+03   -.268E+01 0.431E+02 0.860E+00   -.281E-02 -.406E-01 -.257E-01
   -.124E+02 -.316E+03 0.697E+03   0.150E+02 0.359E+03 -.698E+03   -.268E+01 -.431E+02 0.860E+00   -.281E-02 0.406E-01 -.257E-01
   -.199E+03 -.966E+02 0.985E+03   0.233E+03 0.111E+03 -.102E+04   -.342E+02 -.146E+02 0.317E+02   0.153E-01 -.176E-01 0.731E-02
   -.199E+03 0.966E+02 0.985E+03   0.233E+03 -.111E+03 -.102E+04   -.342E+02 0.146E+02 0.317E+02   0.153E-01 0.176E-01 0.731E-02
   0.266E+03 -.437E+02 0.890E+03   -.309E+03 0.527E+02 -.911E+03   0.437E+02 -.898E+01 0.216E+02   -.353E-01 -.417E-01 0.116E-01
   0.266E+03 0.437E+02 0.890E+03   -.309E+03 -.527E+02 -.911E+03   0.437E+02 0.898E+01 0.216E+02   -.353E-01 0.417E-01 0.116E-01
   0.330E+02 0.165E+03 0.986E+03   -.441E+02 -.193E+03 -.102E+04   0.110E+02 0.277E+02 0.367E+02   0.430E-01 0.489E-01 0.602E-01
   0.330E+02 -.165E+03 0.986E+03   -.441E+02 0.193E+03 -.102E+04   0.110E+02 -.277E+02 0.367E+02   0.430E-01 -.489E-01 0.602E-01
   -.231E+03 0.160E+03 0.564E+03   0.268E+03 -.175E+03 -.553E+03   -.369E+02 0.148E+02 -.106E+02   -.131E+00 -.419E-02 -.115E+00
   -.231E+03 -.160E+03 0.564E+03   0.268E+03 0.175E+03 -.553E+03   -.369E+02 -.148E+02 -.106E+02   -.131E+00 0.419E-02 -.115E+00
   -.820E+01 -.177E+03 0.253E+03   0.121E+02 0.199E+03 -.222E+03   -.393E+01 -.214E+02 -.319E+02   -.868E-03 -.139E-01 -.580E-01
   -.820E+01 0.177E+03 0.253E+03   0.121E+02 -.199E+03 -.222E+03   -.393E+01 0.214E+02 -.319E+02   -.868E-03 0.139E-01 -.580E-01
   0.153E+03 0.877E+02 0.310E+03   -.175E+03 -.921E+02 -.283E+03   0.224E+02 0.450E+01 -.269E+02   0.818E-01 -.101E-01 -.169E+00
   0.153E+03 -.877E+02 0.310E+03   -.175E+03 0.921E+02 -.283E+03   0.224E+02 -.450E+01 -.269E+02   0.818E-01 0.101E-01 -.169E+00
   0.135E+02 -.191E-11 -.816E+03   -.358E+02 0.143E-13 0.790E+03   0.221E+02 0.000E+00 0.261E+02   0.173E+00 0.625E-12 -.177E-01
   0.420E+02 0.103E-11 -.821E+03   -.125E+02 0.135E-13 0.825E+03   -.295E+02 0.000E+00 -.361E+01   -.424E-02 -.807E-12 -.146E-01
   -.522E+02 -.142E-11 -.829E+03   0.274E+02 0.560E-14 0.802E+03   0.248E+02 0.000E+00 0.276E+02   -.662E-02 -.168E-11 -.187E-01
   -.259E+02 0.564E+02 0.249E+03   0.153E+02 -.379E+02 -.220E+03   0.106E+02 -.183E+02 -.291E+02   0.367E-01 -.150E-01 -.101E+00
   -.259E+02 -.564E+02 0.249E+03   0.153E+02 0.379E+02 -.220E+03   0.106E+02 0.183E+02 -.291E+02   0.367E-01 0.150E-01 -.101E+00
   0.388E+02 0.352E+02 -.787E+03   -.290E+02 -.526E+02 0.760E+03   -.981E+01 0.175E+02 0.274E+02   -.235E-02 0.420E-01 -.285E-01
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   0.419E+02 0.187E-12 -.100E+02   -.466E+02 0.698E-15 0.170E+02   0.460E+01 0.000E+00 -.682E+01   0.162E-02 -.117E-12 -.159E-01
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   0.203E+02 0.992E+01 0.124E+03   -.243E+02 -.955E+01 -.129E+03   0.408E+01 -.305E+00 0.519E+01   -.179E-01 -.355E-02 -.217E-01
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   0.110E+02 0.814E-13 -.346E+02   -.124E+02 0.133E-14 0.391E+02   0.140E+01 0.000E+00 -.443E+01   -.235E-03 -.580E-13 -.152E-01
   0.731E+02 0.412E-12 -.150E+02   -.798E+02 -.721E-15 0.116E+02   0.692E+01 0.000E+00 0.343E+01   -.276E-02 -.698E-13 -.138E-01
 -----------------------------------------------------------------------------------------------
   0.725E+02 0.113E-09 -.218E+03   0.284E-13 0.301E-12 0.191E-11   -.728E+02 0.000E+00 0.225E+03   0.304E+00 -.245E-11 -.719E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.12750      8.02780      1.29733         0.166543      0.000000     -0.032183
      4.75902      8.02780      5.52623        -0.048349      0.000000     -0.033312
      5.41234     13.04467      4.08953        -0.086169      0.026714      0.073644
      5.41234      3.01093      4.08953        -0.086169     -0.026714      0.073644
      0.83284      0.00000      5.05637         0.122687      0.000000      0.115375
      2.72811      0.00000      0.24640        -0.041286      0.000000      0.021408
      2.77492      5.50101      1.34859        -0.049701     -0.007003     -0.032512
      2.77492     10.55459      1.34859        -0.049701      0.007003     -0.032512
      9.38027     11.91794      2.99930         0.015184      0.098221     -0.228855
      9.38027      4.13766      2.99930         0.015184     -0.098221     -0.228855
      1.15455     11.87148      8.61748         0.089198      0.074243      0.074703
      1.15455      4.18412      8.61748         0.089198     -0.074243      0.074703
      7.89842      0.00000      9.01397        -0.096914      0.000000     -0.083085
      3.25671      8.02780      9.24040        -0.091535      0.000000      0.061733
      5.60059     12.36724      8.25211         0.040351     -0.142712     -0.267899
      5.60059      3.68836      8.25211         0.040351      0.142712     -0.267899
      8.40192     13.28258      7.26947        -0.351011      0.100379      0.185493
      8.40192      2.77302      7.26947        -0.351011     -0.100379      0.185493
      3.56350     10.81117      7.70838         0.255335     -0.191648      0.006337
      3.56350      5.24443      7.70838         0.255335      0.191648      0.006337
      9.17466      5.41145      0.61446         0.065282     -0.219531     -0.074645
      9.17466     10.64415      0.61446         0.065282      0.219531     -0.074645
      4.73287      2.85659      0.83508        -0.456733      0.011832      0.274287
      4.73287     13.19901      0.83508        -0.456733     -0.011832      0.274287
      1.55967      8.02780      5.32425        -0.099137      0.000000      0.052567
      8.11846      8.02780      9.83242         0.091007      0.000000     -0.019326
      3.16776     14.18485      6.54657         0.070753     -0.010663      0.028942
      3.16776      1.87075      6.54657         0.070753      0.010663      0.028942
      6.76838      0.00000      4.78598         0.163343      0.000000     -0.211566
      0.05116      0.00000      2.08204         0.060724      0.000000      0.314168
      5.50955      6.08482      3.41299        -0.003642      0.004375      0.082665
      5.50955      9.97078      3.41299        -0.003642     -0.004375      0.082665
      3.63217     11.60857      8.99529        -0.004399      0.065708     -0.194117
      3.63217      4.44703      8.99529        -0.004399     -0.065708     -0.194117
      8.88720     12.09127      8.06420        -0.077013     -0.000197     -0.203221
      8.88720      3.96433      8.06420        -0.077013      0.000197     -0.203221
      6.93169     13.13593      7.05588         0.349155      0.019583     -0.024507
      6.93169      2.91967      7.05588         0.349155     -0.019583     -0.024507
      8.59441     14.47250      8.22145         0.034490      0.078170      0.046317
      8.59441      1.58310      8.22145         0.034490     -0.078170      0.046317
      3.97283      9.39601      8.01990        -0.144825      0.140891     -0.087070
      3.97283      6.65959      8.01990        -0.144825     -0.140891     -0.087070
      2.17257     10.87025      7.20780        -0.069946     -0.055804     -0.004161
      2.17257      5.18535      7.20780        -0.069946      0.055804     -0.004161
      9.15218     13.51745      6.06709         0.106222     -0.058379     -0.106443
      9.15218      2.53815      6.06709         0.106222      0.058379     -0.106443
      4.57615     11.35054      6.78443        -0.089085     -0.033360     -0.094208
      4.57615      4.70506      6.78443        -0.089085      0.033360     -0.094208
      1.42511      8.02780      8.35375         0.224115      0.000000     -0.198601
      8.15252     10.92191      4.48162        -0.013515      0.100041      0.018289
      8.15252      5.13369      4.48162        -0.013515     -0.100041      0.018289
      1.58536     13.81448      8.90039         0.003361     -0.045666      0.023461
      1.58536      2.24112      8.90039         0.003361      0.045666      0.023461
      6.36369     10.59623      9.00666        -0.149816      0.098712      0.059011
      6.36369      5.45937      9.00666        -0.149816     -0.098712      0.059011
      1.35346     10.97578      4.16918         0.016096      0.117683      0.047647
      1.35346      5.07982      4.16918         0.016096     -0.117683      0.047647
      3.09674      8.02780      2.31581         0.221039      0.000000     -0.039090
      4.77876      4.24928      0.35905         0.082247      0.084291     -0.087018
      4.77876     11.80632      0.35905         0.082247     -0.084291     -0.087018
      9.30775      3.92845      0.91740        -0.035843      0.056101      0.048197
      9.30775     12.12715      0.91740        -0.035843     -0.056101      0.048197
      0.67164      5.84234     -0.25751         0.159959      0.101941      0.009417
      0.67164     10.21326     -0.25751         0.159959     -0.101941      0.009417
      7.86873      5.76139      0.04649         0.012010      0.004014      0.195552
      7.86873     10.29421      0.04649         0.012010     -0.004014      0.195552
      4.31332      1.94343     -0.23549        -0.018511     -0.129596     -0.239497
      4.31332     14.11217     -0.23549        -0.018511      0.129596     -0.239497
      6.04603      2.44062      1.38785         0.257387     -0.112847      0.213100
      6.04603     13.61498      1.38785         0.257387      0.112847      0.213100
      9.33673      6.01203      2.03130        -0.059219      0.123369     -0.052532
      9.33673     10.04357      2.03130        -0.059219     -0.123369     -0.052532
      3.71992      2.75034      1.99413        -0.034004      0.137378      0.056768
      3.71992     13.30526      1.99413        -0.034004     -0.137378      0.056768
      5.01772      8.02780     10.45733        -0.028128      0.000000     -0.075412
      6.31032      0.00000     10.09274         0.112446      0.000000     -0.063490
     -0.41870      0.00000     10.64401        -0.049358      0.000000      0.240369
      1.30566      2.63073      3.20770        -0.005172      0.141138     -0.034737
      1.30566     13.42487      3.20770        -0.005172     -0.141138     -0.034737
      6.00609     13.39613      9.89233        -0.042173      0.188112     -0.044396
      6.00609      2.65947      9.89233        -0.042173     -0.188112     -0.044396
      0.84538     10.59571     10.16409        -0.181323      0.013325      0.015294
      0.84538      5.45989     10.16409        -0.181323     -0.013325      0.015294
      7.99919      2.57382      3.04958        -0.219531      0.018890     -0.265122
      7.99919     13.48178      3.04958        -0.219531     -0.018890     -0.265122
      5.45729      0.00000      7.40872        -0.022357      0.000000     -0.092131
      1.42759      8.02780      7.33496        -0.016279      0.000000      0.042092
      0.49700      8.02780      8.65912        -0.237074      0.000000      0.158099
      7.31757     10.54366      4.05848         0.025798      0.026489      0.054093
      7.31757      5.51194      4.05848         0.025798     -0.026489      0.054093
      8.71332     10.14637      4.66128        -0.060048     -0.063950     -0.050867
      8.71332      5.90923      4.66128        -0.060048      0.063950     -0.050867
      2.21950     14.03585      8.08809        -0.102385      0.039261      0.157543
      2.21950      2.01975      8.08809        -0.102385     -0.039261      0.157543
      0.72971     14.26234      8.68323        -0.019841      0.045647     -0.009897
      0.72971      1.79326      8.68323        -0.019841     -0.045647     -0.009897
      7.22485     10.13630      8.99406         0.133551      0.062284     -0.045440
      7.22485      5.91930      8.99406         0.133551     -0.062284     -0.045440
      5.69114      9.88903      8.90832         0.004223     -0.004157      0.019050
      5.69114      6.16657      8.90832         0.004223      0.004157      0.019050
      1.35746     10.02120      4.41040         0.038351     -0.117513      0.045965
      1.35746      6.03440      4.41040         0.038351      0.117513      0.045965
      1.58490     11.45717      4.98514         0.111531      0.007542     -0.100056
      1.58490      4.59843      4.98514         0.111531     -0.007542     -0.100056
      2.57802      8.02780      3.14128        -0.123885      0.000000      0.114708
      4.03693      8.02780      2.60642        -0.197974      0.000000      0.018265
      4.89785      8.02780     11.42519        -0.036153      0.000000     -0.005696
      6.01156      8.02780     10.29278        -0.054917      0.000000     -0.010111
      5.27486      0.00000      8.35757         0.092199      0.000000      0.226603
     -0.63212      0.00000     11.59769         0.022197      0.000000     -0.355095
      5.36221      0.00000     10.25255        -0.285528      0.000000      0.262139
      0.54961      0.00000     10.55398         0.068221      0.000000      0.013058
      2.16743      2.81553      2.71698        -0.047912     -0.296744      0.018291
      2.16743     13.24007      2.71698        -0.047912      0.296744      0.018291
      0.96793      1.78541      2.81709         0.028966      0.055092     -0.273496
      0.96793     14.27019      2.81709         0.028966     -0.055092     -0.273496
      5.72193     13.12644     10.77648        -0.059090     -0.115401      0.112285
      5.72193      2.92916     10.77648        -0.059090      0.115401      0.112285
      6.15950     14.38759      9.91076         0.069933      0.083341      0.219216
      6.15950      1.66801      9.91076         0.069933     -0.083341      0.219216
     -0.00896     10.11344     10.28011         0.199916     -0.016627     -0.102381
     -0.00896      5.94216     10.28011         0.199916      0.016627     -0.102381
      1.54804      9.92137     10.35168        -0.037367     -0.024395      0.105636
      1.54804      6.13423     10.35168        -0.037367      0.024395      0.105636
      8.39927      1.68134      2.93672         0.066969      0.055433     -0.077650
      8.39927     14.37426      2.93672         0.066969     -0.055433     -0.077650
      7.35769      2.61072      2.24866         0.138721      0.093471      0.232757
      7.35769     13.44488      2.24866         0.138721     -0.093471      0.232757
      6.37228      0.00000      6.03556        -0.018243      0.000000      0.096774
      4.55686      0.00000      6.98278         0.189165      0.000000      0.035270
 -----------------------------------------------------------------------------------
    total drift:                                0.005021      0.000000      0.033059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.6799402604 eV

  energy  without entropy=     -667.6284109988  energy(sigma->0) =     -667.65417563
 
 d Force = 0.1960373E-01[ 0.159E-02, 0.376E-01]  d Energy = 0.2031169E-01-0.708E-03
 d Force = 0.1504768E+01[ 0.167E+01, 0.134E+01]  d Ewald  = 0.1504635E+01 0.133E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3306147E-01  (-0.1677563E+01)
 number of electron     559.9999923 magnetization 
 augmentation part       34.6300856 magnetization 

  free energy =  -0.659475674073E+03  energy without entropy=  -0.659425572907E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1574725E+00  (-0.1851092E+00)
 number of electron     559.9999922 magnetization 
 augmentation part       34.5527868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2392
  0.2392

  free energy =  -0.659633146580E+03  energy without entropy=  -0.659569630321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.7372753E-01  (-0.9762207E-01)
 number of electron     559.9999922 magnetization 
 augmentation part       34.7967421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2759
  0.3925  0.1592

  free energy =  -0.659559419046E+03  energy without entropy=  -0.659539273061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2364791E-01  (-0.9528381E-01)
 number of electron     559.9999924 magnetization 
 augmentation part       34.5531683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4198
  0.9834  0.1379  0.1379

  free energy =  -0.659535771136E+03  energy without entropy=  -0.659474862046E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2061567E-01  (-0.3839610E-01)
 number of electron     559.9999922 magnetization 
 augmentation part       34.6431848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5901
  1.0499  1.0499  0.1302  0.1302

  free energy =  -0.659515155471E+03  energy without entropy=  -0.659465442681E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3515833E-02  (-0.1238775E-01)
 number of electron     559.9999923 magnetization 
 augmentation part       34.6188471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6689
  1.5875  0.9050  0.5933  0.1294  0.1294

  free energy =  -0.659511639638E+03  energy without entropy=  -0.659461632472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.2176083E-02  (-0.1633360E-02)
 number of electron     559.9999923 magnetization 
 augmentation part       34.6259584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.2049  0.8646  0.8646  0.5965  0.1294  0.1294

  free energy =  -0.659509463555E+03  energy without entropy=  -0.659458929990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.3402026E-04  (-0.1178535E-03)
 number of electron     559.9999923 magnetization 
 augmentation part       34.6259584 magnetization 

  free energy =  -0.659509497575E+03  energy without entropy=  -0.659458690063E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5354       2 -39.3291       3 -38.4125       4 -38.4125       5 -39.3944
       6 -37.7419       7 -37.3681       8 -37.3681       9 -41.9949      10 -41.9949
      11 -44.6809      12 -44.6809      13 -44.8737      14 -44.7747      15 -44.6841
      16 -44.6841      17 -99.6951      18 -99.6951      19-100.2693      20-100.2693
      21 -96.1678      22 -96.1678      23 -96.2013      24 -96.2013      25 -97.3624
      26 -98.5013      27 -97.1355      28 -97.1355      29 -98.5377      30 -96.5018
      31 -96.1315      32 -96.1315      33 -79.8044      34 -79.8044      35 -79.4024
      36 -79.4024      37 -79.4310      38 -79.4310      39 -79.6424      40 -79.6424
      41 -80.0572      42 -80.0572      43 -79.9828      44 -79.9828      45 -78.7808
      46 -78.7808      47 -79.6586      48 -79.6586      49 -80.0368      50 -78.3080
      51 -78.3080      52 -79.7571      53 -79.7571      54 -80.5160      55 -80.5160
      56 -78.7921      57 -78.7921      58 -77.8614      59 -75.7900      60 -75.7900
      61 -75.9703      62 -75.9703      63 -75.8015      64 -75.8015      65 -75.8354
      66 -75.8354      67 -75.8138      68 -75.8138      69 -76.0673      70 -76.0673
      71 -76.0370      72 -76.0370      73 -75.9822      74 -75.9822      75 -80.9102
      76 -79.7467      77 -81.7731      78 -77.8961      79 -77.8961      80 -81.0813
      81 -81.0813      82 -81.1139      83 -81.1139      84 -77.7043      85 -77.7043
      86 -79.4297      87 -42.6831      88 -43.7017      89 -41.2484      90 -41.2484
      91 -42.3992      92 -42.3992      93 -42.0576      94 -42.0576      95 -43.4735
      96 -43.4735      97 -44.0935      98 -44.0935      99 -44.1496     100 -44.1496
     101 -42.2210     102 -42.2210     103 -42.6311     104 -42.6311     105 -41.8540
     106 -41.6314     107 -44.6694     108 -43.8513     109 -43.7480     110 -45.5208
     111 -44.6948     112 -45.4354     113 -40.8865     114 -40.8865     115 -41.4634
     116 -41.4634     117 -45.1118     118 -45.1118     119 -44.0799     120 -44.0799
     121 -44.5200     122 -44.5200     123 -44.4328     124 -44.4328     125 -41.4894
     126 -41.4894     127 -40.4474     128 -40.4474     129 -41.8497     130 -42.5671
 
 
 
 E-fermi :  -2.0706     XC(G=0):  -4.2015     alpha+bet : -3.1975

 Fermi energy:        -2.0705638908

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0937      2.00000
      2     -32.0551      2.00000
      3     -31.1302      2.00000
      4     -31.1301      2.00000
      5     -30.4607      2.00000
      6     -30.2477      2.00000
      7     -30.1072      2.00000
      8     -30.1060      2.00000
      9     -28.7848      2.00000
     10     -28.7763      2.00000
     11     -28.0457      2.00000
     12     -28.0410      2.00000
     13     -26.3580      2.00000
     14     -25.7731      2.00000
     15     -25.7089      2.00000
     16     -25.6516      2.00000
     17     -25.6466      2.00000
     18     -25.4202      2.00000
     19     -25.1991      2.00000
     20     -25.1784      2.00000
     21     -24.7856      2.00000
     22     -24.7757      2.00000
     23     -24.6223      2.00000
     24     -24.6210      2.00000
     25     -24.6201      2.00000
     26     -24.5764      2.00000
     27     -24.5753      2.00000
     28     -24.4976      2.00000
     29     -24.4669      2.00000
     30     -24.3665      2.00000
     31     -24.3597      2.00000
     32     -24.2576      2.00000
     33     -24.2569      2.00000
     34     -24.2161      2.00000
     35     -23.9872      2.00000
     36     -23.9850      2.00000
     37     -23.8414      2.00000
     38     -23.8371      2.00000
     39     -23.7986      2.00000
     40     -23.7590      2.00000
     41     -23.7475      2.00000
     42     -23.4792      2.00000
     43     -23.4768      2.00000
     44     -22.9317      2.00000
     45     -22.9314      2.00000
     46     -22.5969      2.00000
     47     -22.5121      2.00000
     48     -22.5057      2.00000
     49     -22.3149      2.00000
     50     -22.3124      2.00000
     51     -20.6435      2.00000
     52     -20.6433      2.00000
     53     -20.5098      2.00000
     54     -20.5082      2.00000
     55     -20.4800      2.00000
     56     -20.4770      2.00000
     57     -20.4120      2.00000
     58     -20.4093      2.00000
     59     -20.1793      2.00000
     60     -20.1787      2.00000
     61     -20.1074      2.00000
     62     -20.1044      2.00000
     63     -18.6534      2.00000
     64     -17.9623      2.00000
     65     -16.9385      2.00000
     66     -16.8164      2.00000
     67     -16.7225      2.00000
     68     -16.1717      2.00000
     69     -15.9773      2.00000
     70     -15.8985      2.00000
     71     -15.6051      2.00000
     72     -15.6030      2.00000
     73     -15.5471      2.00000
     74     -15.4691      2.00000
     75     -15.3511      2.00000
     76     -15.3416      2.00000
     77     -14.6589      2.00000
     78     -14.6531      2.00000
     79     -14.6205      2.00000
     80     -14.6197      2.00000
     81     -14.5995      2.00000
     82     -14.5968      2.00000
     83     -14.4575      2.00000
     84     -14.3301      2.00000
     85     -14.1942      2.00000
     86     -14.1148      2.00000
     87     -14.0441      2.00000
     88     -14.0087      2.00000
     89     -13.9272      2.00000
     90     -13.9268      2.00000
     91     -13.8087      2.00000
     92     -13.8043      2.00000
     93     -13.7463      2.00000
     94     -13.7084      2.00000
     95     -13.7077      2.00000
     96     -13.6748      2.00000
     97     -13.6334      2.00000
     98     -13.6073      2.00000
     99     -13.5637      2.00000
    100     -13.5618      2.00000
    101     -13.5591      2.00000
    102     -13.4012      2.00000
    103     -13.4003      2.00000
    104     -13.3334      2.00000
    105     -13.0998      2.00000
    106     -13.0496      2.00000
    107     -12.4984      2.00000
    108     -12.2223      2.00000
    109     -12.2145      2.00000
    110     -12.1243      2.00000
    111     -12.1143      2.00000
    112     -12.0605      2.00000
    113     -11.8402      2.00000
    114     -11.7582      2.00000
    115     -11.7360      2.00000
    116     -11.6936      2.00000
    117     -11.6038      2.00000
    118     -11.5357      2.00000
    119     -11.5328      2.00000
    120     -11.4386      2.00000
    121     -11.4351      2.00000
    122     -11.3145      2.00000
    123     -11.2456      2.00000
    124     -11.0607      2.00000
    125     -11.0091      2.00000
    126     -10.9992      2.00000
    127     -10.9505      2.00000
    128     -10.9226      2.00000
    129     -10.7275      2.00000
    130     -10.7123      2.00000
    131     -10.7058      2.00000
    132     -10.6950      2.00000
    133     -10.5109      2.00000
    134     -10.4856      2.00000
    135     -10.4654      2.00000
    136     -10.3902      2.00000
    137     -10.1555      2.00000
    138     -10.1465      2.00000
    139     -10.1258      2.00000
    140     -10.0541      2.00000
    141     -10.0420      2.00000
    142     -10.0387      2.00000
    143     -10.0038      2.00000
    144      -9.9078      2.00000
    145      -9.6489      2.00000
    146      -9.5601      2.00000
    147      -9.4382      2.00000
    148      -9.4070      2.00000
    149      -9.1959      2.00000
    150      -9.1917      2.00000
    151      -8.8204      2.00000
    152      -8.7786      2.00000
    153      -8.6709      2.00000
    154      -8.6066      2.00000
    155      -8.5512      2.00000
    156      -8.5193      2.00000
    157      -8.4989      2.00000
    158      -8.4514      2.00000
    159      -8.3919      2.00000
    160      -8.3195      2.00000
    161      -8.2425      2.00000
    162      -8.2322      2.00000
    163      -8.2018      2.00000
    164      -8.1831      2.00000
    165      -8.1329      2.00000
    166      -8.1000      2.00000
    167      -8.0983      2.00000
    168      -8.0271      2.00000
    169      -7.9639      2.00000
    170      -7.9357      2.00000
    171      -7.9323      2.00000
    172      -7.9124      2.00000
    173      -7.9087      2.00000
    174      -7.8310      2.00000
    175      -7.7652      2.00000
    176      -7.7276      2.00000
    177      -7.7071      2.00000
    178      -7.6924      2.00000
    179      -7.6622      2.00000
    180      -7.6437      2.00000
    181      -7.6428      2.00000
    182      -7.6201      2.00000
    183      -7.5908      2.00000
    184      -7.4456      2.00000
    185      -7.4200      2.00000
    186      -7.4127      2.00000
    187      -7.3735      2.00000
    188      -7.3279      2.00000
    189      -7.2968      2.00000
    190      -7.2883      2.00000
    191      -7.2846      2.00000
    192      -7.2338      2.00000
    193      -7.2317      2.00000
    194      -7.1984      2.00000
    195      -7.1043      2.00000
    196      -7.0466      2.00000
    197      -7.0397      2.00000
    198      -7.0128      2.00000
    199      -6.9871      2.00000
    200      -6.8872      2.00000
    201      -6.7870      2.00000
    202      -6.6855      2.00000
    203      -6.6644      2.00000
    204      -6.5677      2.00000
    205      -6.5508      2.00000
    206      -6.4415      2.00000
    207      -6.4376      2.00000
    208      -6.3716      2.00000
    209      -6.3296      2.00000
    210      -6.2902      2.00000
    211      -6.2443      2.00000
    212      -6.1984      2.00000
    213      -6.1058      2.00000
    214      -5.9963      2.00000
    215      -5.9958      2.00000
    216      -5.9631      2.00000
    217      -5.9607      2.00000
    218      -5.8131      2.00000
    219      -5.7989      2.00000
    220      -5.6985      2.00000
    221      -5.6777      2.00000
    222      -5.5901      2.00000
    223      -5.5723      2.00000
    224      -5.5438      2.00000
    225      -5.4648      2.00000
    226      -5.3494      2.00000
    227      -5.3107      2.00000
    228      -5.2335      2.00000
    229      -5.1490      2.00000
    230      -5.0561      2.00000
    231      -5.0487      2.00000
    232      -5.0487      2.00000
    233      -4.9952      2.00000
    234      -4.9889      2.00000
    235      -4.9351      2.00000
    236      -4.9017      2.00000
    237      -4.8726      2.00000
    238      -4.8352      2.00000
    239      -4.7687      2.00000
    240      -4.6443      2.00000
    241      -4.5400      2.00000
    242      -4.5251      2.00000
    243      -4.5136      2.00000
    244      -4.4532      2.00000
    245      -4.3967      2.00000
    246      -4.3912      2.00000
    247      -4.3664      2.00000
    248      -4.3298      2.00000
    249      -4.2828      2.00000
    250      -4.2699      2.00000
    251      -4.2474      2.00000
    252      -4.2255      2.00000
    253      -4.1987      2.00000
    254      -4.1520      2.00000
    255      -4.1378      2.00000
    256      -4.1262      2.00000
    257      -4.1074      2.00000
    258      -4.0543      2.00000
    259      -4.0157      2.00000
    260      -4.0025      2.00000
    261      -3.9823      2.00000
    262      -3.9566      2.00000
    263      -3.8873      2.00000
    264      -3.8537      2.00000
    265      -3.8367      2.00000
    266      -3.8199      2.00000
    267      -3.7827      2.00000
    268      -3.6641      2.00000
    269      -2.5429      2.00000
    270      -2.4918      2.00000
    271      -2.3518      2.00000
    272      -2.3411      2.00000
    273      -2.2739      2.00000
    274      -2.2586      2.00000
    275      -2.2402      2.00000
    276      -2.2280      1.99999
    277      -2.1573      1.98587
    278      -2.1388      1.94647
    279      -2.1199      1.83718
    280      -2.1096      1.73000
    281      -2.0884      1.38706
    282      -1.1564      0.00000
    283      -0.3798      0.00000
    284      -0.1042      0.00000
    285       0.1590      0.00000
    286       0.3567      0.00000
    287       0.4000      0.00000
    288       0.6431      0.00000
    289       0.9329      0.00000
    290       1.1288      0.00000
    291       1.2235      0.00000
    292       1.3065      0.00000
    293       1.4587      0.00000
    294       1.5403      0.00000
    295       1.7905      0.00000
    296       1.8512      0.00000
    297       1.9855      0.00000
    298       2.0496      0.00000
    299       2.1216      0.00000
    300       2.1967      0.00000
    301       2.2435      0.00000
    302       2.2978      0.00000
    303       2.3196      0.00000
    304       2.3827      0.00000
    305       2.4316      0.00000
    306       2.4338      0.00000
    307       2.4786      0.00000
    308       2.5396      0.00000
    309       2.6011      0.00000
    310       2.6197      0.00000
    311       2.6605      0.00000
    312       2.7360      0.00000
    313       2.8059      0.00000
    314       2.8757      0.00000
    315       2.8906      0.00000
    316       2.9309      0.00000
    317       2.9669      0.00000
    318       3.0436      0.00000
    319       3.0674      0.00000
    320       3.0963      0.00000
    321       3.1750      0.00000
    322       3.1910      0.00000
    323       3.2817      0.00000
    324       3.3268      0.00000
    325       3.3508      0.00000
    326       3.3800      0.00000
    327       3.3812      0.00000
    328       3.4599      0.00000
    329       3.4785      0.00000
    330       3.5098      0.00000
    331       3.5351      0.00000
    332       3.5882      0.00000
    333       3.6244      0.00000
    334       3.7231      0.00000
    335       3.7267      0.00000
    336       3.7393      0.00000
    337       3.7475      0.00000
    338       3.8078      0.00000
    339       3.8466      0.00000
    340       3.8569      0.00000
    341       3.9052      0.00000
    342       3.9074      0.00000
    343       3.9324      0.00000
    344       3.9390      0.00000
    345       3.9498      0.00000
    346       4.0152      0.00000
    347       4.1074      0.00000
    348       4.1144      0.00000
    349       4.1351      0.00000
    350       4.1907      0.00000
    351       4.2039      0.00000
    352       4.2455      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0937      2.00000
      2     -32.0551      2.00000
      3     -31.1302      2.00000
      4     -31.1301      2.00000
      5     -30.4607      2.00000
      6     -30.2477      2.00000
      7     -30.1072      2.00000
      8     -30.1060      2.00000
      9     -28.7848      2.00000
     10     -28.7763      2.00000
     11     -28.0458      2.00000
     12     -28.0411      2.00000
     13     -26.3580      2.00000
     14     -25.7731      2.00000
     15     -25.7089      2.00000
     16     -25.6517      2.00000
     17     -25.6468      2.00000
     18     -25.4201      2.00000
     19     -25.1990      2.00000
     20     -25.1783      2.00000
     21     -24.7849      2.00000
     22     -24.7749      2.00000
     23     -24.6231      2.00000
     24     -24.6213      2.00000
     25     -24.6204      2.00000
     26     -24.5760      2.00000
     27     -24.5748      2.00000
     28     -24.4994      2.00000
     29     -24.4673      2.00000
     30     -24.3632      2.00000
     31     -24.3554      2.00000
     32     -24.2609      2.00000
     33     -24.2606      2.00000
     34     -24.2163      2.00000
     35     -23.9867      2.00000
     36     -23.9845      2.00000
     37     -23.8416      2.00000
     38     -23.8373      2.00000
     39     -23.7975      2.00000
     40     -23.7589      2.00000
     41     -23.7483      2.00000
     42     -23.4792      2.00000
     43     -23.4768      2.00000
     44     -22.9317      2.00000
     45     -22.9313      2.00000
     46     -22.5969      2.00000
     47     -22.5209      2.00000
     48     -22.5144      2.00000
     49     -22.3050      2.00000
     50     -22.3025      2.00000
     51     -20.6436      2.00000
     52     -20.6433      2.00000
     53     -20.5096      2.00000
     54     -20.5081      2.00000
     55     -20.4792      2.00000
     56     -20.4762      2.00000
     57     -20.4128      2.00000
     58     -20.4102      2.00000
     59     -20.1812      2.00000
     60     -20.1805      2.00000
     61     -20.1075      2.00000
     62     -20.1044      2.00000
     63     -18.6534      2.00000
     64     -17.9622      2.00000
     65     -16.9385      2.00000
     66     -16.8167      2.00000
     67     -16.7227      2.00000
     68     -16.1713      2.00000
     69     -15.9773      2.00000
     70     -15.8984      2.00000
     71     -15.6050      2.00000
     72     -15.6031      2.00000
     73     -15.5475      2.00000
     74     -15.4694      2.00000
     75     -15.3511      2.00000
     76     -15.3412      2.00000
     77     -14.6575      2.00000
     78     -14.6527      2.00000
     79     -14.6195      2.00000
     80     -14.6194      2.00000
     81     -14.5990      2.00000
     82     -14.5958      2.00000
     83     -14.4479      2.00000
     84     -14.3339      2.00000
     85     -14.1648      2.00000
     86     -14.1236      2.00000
     87     -14.0441      2.00000
     88     -14.0333      2.00000
     89     -13.9277      2.00000
     90     -13.9268      2.00000
     91     -13.8144      2.00000
     92     -13.8049      2.00000
     93     -13.7474      2.00000
     94     -13.7078      2.00000
     95     -13.7078      2.00000
     96     -13.6705      2.00000
     97     -13.6369      2.00000
     98     -13.6066      2.00000
     99     -13.5631      2.00000
    100     -13.5626      2.00000
    101     -13.5591      2.00000
    102     -13.4349      2.00000
    103     -13.4167      2.00000
    104     -13.3068      2.00000
    105     -13.0818      2.00000
    106     -13.0315      2.00000
    107     -12.5108      2.00000
    108     -12.2007      2.00000
    109     -12.1804      2.00000
    110     -12.1664      2.00000
    111     -12.1160      2.00000
    112     -12.0797      2.00000
    113     -11.8225      2.00000
    114     -11.7727      2.00000
    115     -11.7617      2.00000
    116     -11.7526      2.00000
    117     -11.5965      2.00000
    118     -11.5488      2.00000
    119     -11.5415      2.00000
    120     -11.3813      2.00000
    121     -11.3687      2.00000
    122     -11.3149      2.00000
    123     -11.2512      2.00000
    124     -11.0576      2.00000
    125     -11.0005      2.00000
    126     -10.9235      2.00000
    127     -10.7684      2.00000
    128     -10.7580      2.00000
    129     -10.7295      2.00000
    130     -10.7213      2.00000
    131     -10.6963      2.00000
    132     -10.6963      2.00000
    133     -10.6174      2.00000
    134     -10.5528      2.00000
    135     -10.5228      2.00000
    136     -10.4504      2.00000
    137     -10.4159      2.00000
    138     -10.3969      2.00000
    139     -10.1368      2.00000
    140     -10.0542      2.00000
    141     -10.0505      2.00000
    142     -10.0376      2.00000
    143     -10.0250      2.00000
    144      -9.8841      2.00000
    145      -9.4485      2.00000
    146      -9.4261      2.00000
    147      -9.4105      2.00000
    148      -9.3725      2.00000
    149      -9.1267      2.00000
    150      -9.1230      2.00000
    151      -8.8575      2.00000
    152      -8.8271      2.00000
    153      -8.6636      2.00000
    154      -8.6184      2.00000
    155      -8.5957      2.00000
    156      -8.5390      2.00000
    157      -8.5037      2.00000
    158      -8.4980      2.00000
    159      -8.4022      2.00000
    160      -8.3426      2.00000
    161      -8.2788      2.00000
    162      -8.2270      2.00000
    163      -8.1878      2.00000
    164      -8.1639      2.00000
    165      -8.1383      2.00000
    166      -8.0811      2.00000
    167      -8.0719      2.00000
    168      -7.9989      2.00000
    169      -7.9407      2.00000
    170      -7.9264      2.00000
    171      -7.9196      2.00000
    172      -7.8645      2.00000
    173      -7.8442      2.00000
    174      -7.8262      2.00000
    175      -7.8159      2.00000
    176      -7.8065      2.00000
    177      -7.7373      2.00000
    178      -7.7148      2.00000
    179      -7.6928      2.00000
    180      -7.6268      2.00000
    181      -7.6180      2.00000
    182      -7.6030      2.00000
    183      -7.5426      2.00000
    184      -7.4418      2.00000
    185      -7.4200      2.00000
    186      -7.4072      2.00000
    187      -7.3935      2.00000
    188      -7.3162      2.00000
    189      -7.2907      2.00000
    190      -7.2751      2.00000
    191      -7.2707      2.00000
    192      -7.2476      2.00000
    193      -7.2459      2.00000
    194      -7.1907      2.00000
    195      -7.1141      2.00000
    196      -7.0474      2.00000
    197      -7.0458      2.00000
    198      -7.0285      2.00000
    199      -6.9965      2.00000
    200      -6.8697      2.00000
    201      -6.7803      2.00000
    202      -6.6801      2.00000
    203      -6.6529      2.00000
    204      -6.5724      2.00000
    205      -6.5527      2.00000
    206      -6.4717      2.00000
    207      -6.4307      2.00000
    208      -6.3736      2.00000
    209      -6.3296      2.00000
    210      -6.2915      2.00000
    211      -6.2483      2.00000
    212      -6.2074      2.00000
    213      -6.0953      2.00000
    214      -5.9976      2.00000
    215      -5.9826      2.00000
    216      -5.9507      2.00000
    217      -5.9494      2.00000
    218      -5.8169      2.00000
    219      -5.8001      2.00000
    220      -5.6904      2.00000
    221      -5.6683      2.00000
    222      -5.5957      2.00000
    223      -5.5690      2.00000
    224      -5.5372      2.00000
    225      -5.4715      2.00000
    226      -5.3455      2.00000
    227      -5.3189      2.00000
    228      -5.2320      2.00000
    229      -5.1668      2.00000
    230      -5.0711      2.00000
    231      -5.0531      2.00000
    232      -5.0505      2.00000
    233      -5.0068      2.00000
    234      -4.9917      2.00000
    235      -4.9386      2.00000
    236      -4.9137      2.00000
    237      -4.8763      2.00000
    238      -4.8612      2.00000
    239      -4.7886      2.00000
    240      -4.6602      2.00000
    241      -4.5346      2.00000
    242      -4.5135      2.00000
    243      -4.5032      2.00000
    244      -4.4446      2.00000
    245      -4.4152      2.00000
    246      -4.3754      2.00000
    247      -4.3683      2.00000
    248      -4.3508      2.00000
    249      -4.2886      2.00000
    250      -4.2785      2.00000
    251      -4.2309      2.00000
    252      -4.1994      2.00000
    253      -4.1821      2.00000
    254      -4.1585      2.00000
    255      -4.1475      2.00000
    256      -4.1177      2.00000
    257      -4.1108      2.00000
    258      -4.0689      2.00000
    259      -4.0255      2.00000
    260      -4.0059      2.00000
    261      -3.9904      2.00000
    262      -3.9795      2.00000
    263      -3.8888      2.00000
    264      -3.8579      2.00000
    265      -3.8394      2.00000
    266      -3.8129      2.00000
    267      -3.7808      2.00000
    268      -3.6641      2.00000
    269      -2.5431      2.00000
    270      -2.4915      2.00000
    271      -2.3423      2.00000
    272      -2.3328      2.00000
    273      -2.2618      2.00000
    274      -2.2517      2.00000
    275      -2.2449      2.00000
    276      -2.2404      2.00000
    277      -2.1613      1.98976
    278      -2.1430      1.95947
    279      -2.1107      1.74404
    280      -2.0895      1.40738
    281      -1.9825      0.01278
    282      -0.8808      0.00000
    283      -0.6038      0.00000
    284      -0.2108      0.00000
    285      -0.1943      0.00000
    286       0.1204      0.00000
    287       0.7715      0.00000
    288       0.9092      0.00000
    289       0.9800      0.00000
    290       1.0926      0.00000
    291       1.2168      0.00000
    292       1.2565      0.00000
    293       1.5797      0.00000
    294       1.6054      0.00000
    295       1.7468      0.00000
    296       1.8087      0.00000
    297       1.8453      0.00000
    298       1.9607      0.00000
    299       2.0073      0.00000
    300       2.1054      0.00000
    301       2.2747      0.00000
    302       2.2934      0.00000
    303       2.3520      0.00000
    304       2.4208      0.00000
    305       2.4648      0.00000
    306       2.5931      0.00000
    307       2.6039      0.00000
    308       2.6544      0.00000
    309       2.6783      0.00000
    310       2.7337      0.00000
    311       2.7782      0.00000
    312       2.8072      0.00000
    313       2.8240      0.00000
    314       2.8897      0.00000
    315       2.9378      0.00000
    316       2.9701      0.00000
    317       3.0014      0.00000
    318       3.0458      0.00000
    319       3.1088      0.00000
    320       3.1663      0.00000
    321       3.1885      0.00000
    322       3.2103      0.00000
    323       3.2199      0.00000
    324       3.2820      0.00000
    325       3.3377      0.00000
    326       3.3513      0.00000
    327       3.3731      0.00000
    328       3.4339      0.00000
    329       3.4480      0.00000
    330       3.4603      0.00000
    331       3.4947      0.00000
    332       3.5355      0.00000
    333       3.5697      0.00000
    334       3.6004      0.00000
    335       3.6137      0.00000
    336       3.6915      0.00000
    337       3.6968      0.00000
    338       3.7249      0.00000
    339       3.8235      0.00000
    340       3.8527      0.00000
    341       3.8660      0.00000
    342       3.9407      0.00000
    343       3.9596      0.00000
    344       3.9801      0.00000
    345       3.9840      0.00000
    346       4.0139      0.00000
    347       4.0509      0.00000
    348       4.0639      0.00000
    349       4.1228      0.00000
    350       4.1329      0.00000
    351       4.2013      0.00000
    352       4.2123      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.640  -0.337   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.337  -1.838   0.000  -0.002   0.004   0.000  -0.002   0.004
  0.000   0.000 -17.311   0.000   0.000 -17.045   0.000   0.000
 -0.002  -0.002   0.000 -17.328  -0.005   0.000 -17.061  -0.004
  0.003   0.004   0.000  -0.005 -17.332   0.000  -0.004 -17.065
  0.000   0.000 -17.045   0.000   0.000 -16.776   0.000   0.000
 -0.002  -0.002   0.000 -17.061  -0.004   0.000 -16.791  -0.004
  0.003   0.004   0.000  -0.004 -17.065   0.000  -0.004 -16.795
  0.000   0.000   0.004   0.000   0.000   0.004   0.000   0.000
  0.000   0.000  -0.003   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.002  -0.000  -0.003  -0.002
 -0.004  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.040   0.066   0.000   0.041  -0.068   0.000   0.000   0.002   0.003   0.006
 -0.006   0.195   0.000   0.059  -0.146   0.000  -0.038   0.108   0.000   0.000  -0.008  -0.014  -0.018
  0.000   0.000   4.007   0.000   0.000  -1.872   0.000   0.000  -0.063   0.063   0.000   0.000   0.000
 -0.040   0.059   0.000   2.778  -0.507   0.000  -0.833   0.448   0.000   0.000  -0.007  -0.014  -0.040
  0.066  -0.146   0.000  -0.507   2.511   0.000   0.447  -0.612   0.000   0.000   0.026  -0.013   0.004
  0.000   0.000  -1.872   0.000   0.000   1.754   0.000   0.000   0.050  -0.051   0.000   0.000   0.000
  0.041  -0.038   0.000  -0.833   0.447   0.000   0.897  -0.391   0.000   0.000   0.011   0.007   0.035
 -0.068   0.108   0.000   0.448  -0.612   0.000  -0.391   0.720   0.000   0.000  -0.019   0.015  -0.011
  0.000   0.000  -0.063   0.000   0.000   0.050   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.063   0.000   0.000  -0.051   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000  -0.007   0.026   0.000   0.011  -0.019   0.000   0.000   0.002  -0.001   0.001
  0.003  -0.014   0.000  -0.014  -0.013   0.000   0.007   0.015   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.018   0.000  -0.040   0.004   0.000   0.035  -0.011   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196253
  Edisp (eV):   -8.23496

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89275.18879 87664.36324-99724.45694     0.00000    -0.00000    60.00723
  Hartree 98328.89059 97464.21148-86286.15469    -0.00000    -0.00000   117.58460
  E(xc)   -2500.75761 -2505.04331 -2505.38408     0.00000    -0.00000     0.01020
  Local  ************************178278.67612    -0.00000     0.00000  -189.27284
  n-local  -661.54561  -677.45704  -678.01140    -0.00000     0.00000    -3.75673
  augment   149.16452   160.08252   162.51632     0.00000    -0.00000    -0.50624
  Kinetic 10093.85632 10297.46025 10285.36633    -0.00000    -0.00000    14.34021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.57759    -9.35897    -6.91969    -0.00000     0.00000     0.17408
  -------------------------------------------------------------------------------------
  Total      -3.69597     3.03043    -5.72012     0.00000     0.00000    -1.41948
  in kB      -1.60717     1.31776    -2.48735     0.00000     0.00000    -0.61725
  external pressure =       -0.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E+03 -.445E-11 0.837E+03   -.144E+03 -.349E-12 -.838E+03   -.165E+01 0.000E+00 0.932E+00   -.481E-02 -.124E-11 -.290E-01
   -.146E+03 -.187E-11 -.387E+02   0.146E+03 -.240E-11 0.355E+02   0.269E+00 0.000E+00 0.317E+01   -.518E-02 -.111E-11 -.770E-01
   0.613E+02 -.469E+02 0.147E+03   -.615E+02 0.466E+02 -.150E+03   0.966E-01 0.248E+00 0.312E+01   -.136E-01 0.143E-01 -.920E-01
   0.613E+02 0.469E+02 0.147E+03   -.615E+02 -.466E+02 -.150E+03   0.966E-01 -.248E+00 0.312E+01   -.136E-01 -.143E-01 -.920E-01
   -.103E+03 -.173E-11 0.381E+02   0.104E+03 -.117E-11 -.390E+02   -.377E+00 0.000E+00 0.109E+01   0.302E-01 0.168E-11 -.648E-01
   0.158E+03 -.998E-12 0.108E+04   -.155E+03 -.102E-11 -.108E+04   -.320E+01 0.000E+00 0.500E+00   0.383E-01 -.214E-13 -.301E-01
   -.700E+02 -.101E+03 0.892E+03   0.707E+02 0.101E+03 -.894E+03   -.695E+00 0.815E-01 0.168E+01   0.338E-01 -.286E-01 -.638E-01
   -.700E+02 0.101E+03 0.892E+03   0.707E+02 -.101E+03 -.894E+03   -.695E+00 -.815E-01 0.168E+01   0.338E-01 0.286E-01 -.638E-01
   0.144E+01 -.109E+02 0.871E+02   -.180E+01 0.108E+02 -.889E+02   0.334E+00 0.165E+00 0.156E+01   -.221E-03 0.422E-02 -.198E-01
   0.144E+01 0.109E+02 0.871E+02   -.180E+01 -.108E+02 -.889E+02   0.334E+00 -.165E+00 0.156E+01   -.221E-03 -.422E-02 -.198E-01
   0.779E+01 0.424E+01 -.208E+03   -.886E+01 -.351E+01 0.207E+03   0.117E+01 -.642E+00 0.749E+00   0.200E-03 0.110E-01 -.896E-02
   0.779E+01 -.424E+01 -.208E+03   -.886E+01 0.351E+01 0.207E+03   0.117E+01 0.642E+00 0.749E+00   0.200E-03 -.110E-01 -.896E-02
   0.290E+01 -.630E-12 -.209E+03   -.237E+01 -.997E-13 0.209E+03   -.619E+00 0.000E+00 0.272E+00   -.225E-03 0.121E-12 -.337E-02
   0.216E+02 -.552E-12 -.274E+03   -.216E+02 0.951E-13 0.272E+03   -.938E-01 0.000E+00 0.223E+01   0.872E-02 -.159E-12 -.165E-01
   0.531E+01 -.216E+02 -.173E+03   -.364E+01 0.209E+02 0.172E+03   -.163E+01 0.649E+00 0.170E+00   -.257E-03 0.498E-02 -.822E-02
   0.531E+01 0.216E+02 -.173E+03   -.364E+01 -.209E+02 0.172E+03   -.163E+01 -.649E+00 0.170E+00   -.257E-03 -.498E-02 -.822E-02
   0.210E+01 0.342E+02 -.323E+03   0.543E+00 -.345E+02 0.316E+03   -.263E+01 0.348E+00 0.675E+01   -.891E-02 0.111E-01 -.249E-01
   0.210E+01 -.342E+02 -.323E+03   0.543E+00 0.345E+02 0.316E+03   -.263E+01 -.348E+00 0.675E+01   -.891E-02 -.111E-01 -.249E-01
   0.222E+02 0.179E+01 -.379E+03   -.212E+02 0.639E+00 0.378E+03   -.872E+00 -.252E+01 0.713E+00   0.137E-01 0.281E-01 -.431E-01
   0.222E+02 -.179E+01 -.379E+03   -.212E+02 -.639E+00 0.378E+03   -.872E+00 0.252E+01 0.713E+00   0.137E-01 -.281E-01 -.431E-01
   0.218E+02 0.414E+01 0.716E+03   -.222E+02 -.299E+01 -.720E+03   0.409E+00 -.144E+01 0.384E+01   0.501E-02 -.296E-01 -.453E-02
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 -----------------------------------------------------------------------------------------------
   0.707E+02 0.301E-10 -.220E+03   0.199E-12 -.312E-12 -.238E-11   -.708E+02 0.000E+00 0.224E+03   0.719E-01 0.370E-11 -.308E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.12938      8.02780      1.30431         0.165061      0.000000     -0.035900
      4.75103      8.02780      5.52580        -0.048079      0.000000     -0.040332
      5.41081     13.04742      4.08739        -0.078910      0.026323      0.086659
      5.41081      3.00818      4.08739        -0.078910     -0.026323      0.086659
      0.84698      0.00000      5.05530         0.110784      0.000000      0.125138
      2.72155      0.00000      0.23865        -0.042520      0.000000      0.012474
      2.77841      5.50564      1.34230        -0.043233     -0.008108     -0.029546
      2.77841     10.54996      1.34230        -0.043233      0.008108     -0.029546
      9.38537     11.92153      2.99401         0.004191      0.094108     -0.188326
      9.38537      4.13407      2.99401         0.004191     -0.094108     -0.188326
      1.15962     11.87431      8.61931         0.050586      0.059441      0.043001
      1.15962      4.18129      8.61931         0.050586     -0.059441      0.043001
      7.89635      0.00000      9.01252        -0.136256      0.000000     -0.054248
      3.25676      8.02780      9.24151        -0.080590      0.000000      0.040023
      5.59902     12.36642      8.24961         0.064675     -0.088634     -0.249640
      5.59902      3.68918      8.24961         0.064675      0.088634     -0.249640
      8.40067     13.28422      7.27275        -0.029722      0.070527     -0.078214
      8.40067      2.77138      7.27275        -0.029722     -0.070527     -0.078214
      3.56322     10.81032      7.70912         0.113676     -0.119303     -0.097796
      3.56322      5.24528      7.70912         0.113676      0.119303     -0.097796
      9.17854      5.41321      0.61784         0.036300     -0.304263     -0.177260
      9.17854     10.64239      0.61784         0.036300      0.304263     -0.177260
      4.72564      2.85412      0.84239        -0.253949      0.030686      0.018380
      4.72564     13.20148      0.84239        -0.253949     -0.030686      0.018380
      1.55042      8.02780      5.32577        -0.096177      0.000000      0.042193
      8.11938      8.02780      9.84658         0.092738      0.000000     -0.029519
      3.17583     14.18775      6.55426         0.066386     -0.014607      0.025487
      3.17583      1.86785      6.55426         0.066386      0.014607      0.025487
      6.77679      0.00000      4.78600         0.120767      0.000000     -0.086434
      0.04487      0.00000      2.08568         0.079485      0.000000      0.311967
      5.50698      6.08338      3.41627        -0.002784      0.006903      0.079078
      5.50698      9.97222      3.41627        -0.002784     -0.006903      0.079078
      3.62587     11.60507      8.99631         0.020367      0.094741     -0.140521
      3.62587      4.45053      8.99631         0.020367     -0.094741     -0.140521
      8.88848     12.09131      8.06180        -0.037685     -0.009387     -0.126791
      8.88848      3.96429      8.06180        -0.037685      0.009387     -0.126791
      6.93701     13.13180      7.05461         0.122258      0.022259     -0.025520
      6.93701      2.92380      7.05461         0.122258     -0.022259     -0.025520
      8.58994     14.47323      8.22509         0.053595      0.053152      0.038748
      8.58994      1.58237      8.22509         0.053595     -0.053152      0.038748
      3.96925      9.39648      8.01706        -0.093460      0.051541     -0.064529
      3.96925      6.65912      8.01706        -0.093460     -0.051541     -0.064529
      2.17169     10.87156      7.20570        -0.004987     -0.059421      0.005604
      2.17169      5.18404      7.20570        -0.004987      0.059421      0.005604
      9.15590     13.51884      6.06817        -0.007512     -0.045608      0.091684
      9.15590      2.53676      6.06817        -0.007512      0.045608      0.091684
      4.57667     11.35392      6.78714        -0.106147     -0.068819     -0.078321
      4.57667      4.70168      6.78714        -0.106147      0.068819     -0.078321
      1.42594      8.02780      8.35599         0.204159      0.000000     -0.127389
      8.15444     10.92295      4.48021        -0.013478      0.049425     -0.013899
      8.15444      5.13265      4.48021        -0.013478     -0.049425     -0.013899
      1.58297     13.81654      8.90106        -0.000496     -0.029865      0.037112
      1.58297      2.23906      8.90106        -0.000496      0.029865      0.037112
      6.36262     10.59929      9.01072        -0.108163      0.045190      0.051127
      6.36262      5.45631      9.01072        -0.108163     -0.045190      0.051127
      1.35654     10.97844      4.16537         0.019369      0.009238      0.067847
      1.35654      5.07716      4.16537         0.019369     -0.009238      0.067847
      3.09334      8.02780      2.31790         0.133429      0.000000     -0.001866
      4.78335      4.24794      0.36104         0.046442     -0.066717     -0.001918
      4.78335     11.80766      0.36104         0.046442      0.066717     -0.001918
      9.31293      3.92838      0.91849        -0.022114      0.104402      0.031048
      9.31293     12.12722      0.91849        -0.022114     -0.104402      0.031048
      0.67179      5.84687     -0.25662         0.180853      0.094824     -0.003007
      0.67179     10.20873     -0.25662         0.180853     -0.094824     -0.003007
      7.87124      5.75920      0.05400        -0.060111      0.024725      0.136745
      7.87124     10.29640      0.05400        -0.060111     -0.024725      0.136745
      4.30985      1.94148     -0.23568         0.002213     -0.020847     -0.045949
      4.30985     14.11412     -0.23568         0.002213      0.020847     -0.045949
      6.03976      2.43289      1.39904         0.069835     -0.077780      0.160707
      6.03976     13.62271      1.39904         0.069835      0.077780      0.160707
      9.33820      6.01343      2.02894        -0.016734      0.165322      0.105450
      9.33820     10.04217      2.02894        -0.016734     -0.165322      0.105450
      3.71113      2.75527      1.99745        -0.035235      0.114327      0.044174
      3.71113     13.30033      1.99745        -0.035235     -0.114327      0.044174
      5.01471      8.02780     10.45798        -0.011036      0.000000     -0.071419
      6.30889      0.00000     10.09397         0.002984      0.000000     -0.047413
     -0.42555      0.00000     10.64161         0.207097      0.000000      0.234351
      1.30887      2.63469      3.19708        -0.076233     -0.007830     -0.039022
      1.30887     13.42091      3.19708        -0.076233      0.007830     -0.039022
      6.00078     13.40057      9.89031        -0.064387      0.127985     -0.016048
      6.00078      2.65503      9.89031        -0.064387     -0.127985     -0.016048
      0.84045     10.59545     10.16066        -0.066765      0.098970     -0.007370
      0.84045      5.46015     10.16066        -0.066765     -0.098970     -0.007370
      8.00003      2.57107      3.04555        -0.098415      0.062082     -0.102679
      8.00003     13.48453      3.04555        -0.098415     -0.062082     -0.102679
      5.46277      0.00000      7.41305         0.036361      0.000000      0.037978
      1.42468      8.02780      7.33894        -0.019050      0.000000     -0.009040
      0.49929      8.02780      8.66661        -0.226835      0.000000      0.143048
      7.31883     10.54714      4.05506         0.034793      0.048169      0.067883
      7.31883      5.50846      4.05506         0.034793     -0.048169      0.067883
      8.71311     10.14265      4.64942        -0.061090     -0.032192     -0.045625
      8.71311      5.91295      4.64942        -0.061090      0.032192     -0.045625
      2.21656     14.04013      8.09067        -0.074030      0.038033      0.143537
      2.21656      2.01547      8.09067        -0.074030     -0.038033      0.143537
      0.72712     14.26239      8.68206        -0.035942      0.052429     -0.002321
      0.72712      1.79321      8.68206        -0.035942     -0.052429     -0.002321
      7.22890     10.14595      8.99481         0.057893      0.090311     -0.045789
      7.22890      5.90965      8.99481         0.057893     -0.090311     -0.045789
      5.69399      9.88781      8.90983         0.039414      0.019138      0.026495
      5.69399      6.16779      8.90983         0.039414     -0.019138      0.026495
      1.35923     10.02210      4.40910         0.035980     -0.013571      0.030400
      1.35923      6.03350      4.40910         0.035980      0.013571      0.030400
      1.59136     11.46174      4.97933         0.104259     -0.000338     -0.101207
      1.59136      4.59386      4.97933         0.104259      0.000338     -0.101207
      2.57159      8.02780      3.14310        -0.085548      0.000000      0.060681
      4.03193      8.02780      2.60940        -0.145948      0.000000      0.038462
      4.89111      8.02780     11.42572        -0.028458      0.000000     -0.016930
      6.00981      8.02780     10.29659        -0.073010      0.000000     -0.003829
      5.28127      0.00000      8.36483         0.110678      0.000000      0.106968
     -0.63943      0.00000     11.59548         0.035439      0.000000     -0.366723
      5.36151      0.00000     10.26946        -0.177654      0.000000      0.245252
      0.54790      0.00000     10.55040        -0.182493      0.000000      0.048420
      2.16746      2.80620      2.69719         0.005959     -0.235342      0.020283
      2.16746     13.24940      2.69719         0.005959      0.235342      0.020283
      0.96918      1.78174      2.82020         0.027549      0.129494     -0.240076
      0.96918     14.27386      2.82020         0.027549     -0.129494     -0.240076
      5.72501     13.11972     10.77524        -0.030247     -0.066646      0.044542
      5.72501      2.93588     10.77524        -0.030247      0.066646      0.044542
      6.15652     14.39202      9.91171         0.058021      0.068851      0.237473
      6.15652      1.66358      9.91171         0.058021     -0.068851      0.237473
     -0.00836     10.10777     10.26775         0.075606     -0.084197     -0.079045
     -0.00836      5.94783     10.26775         0.075606      0.084197     -0.079045
      1.54704      9.92784     10.35183        -0.024953     -0.040844      0.115004
      1.54704      6.12776     10.35183        -0.024953      0.040844      0.115004
      8.40169      1.67991      2.93130         0.064855      0.032399     -0.085543
      8.40169     14.37569      2.93130         0.064855     -0.032399     -0.085543
      7.35992      2.61148      2.25201         0.044468      0.081194      0.096773
      7.35992     13.44412      2.25201         0.044468     -0.081194      0.096773
      6.37638      0.00000      6.03946         0.018458      0.000000     -0.014755
      4.56410      0.00000      6.98701         0.130695      0.000000      0.020288
 -----------------------------------------------------------------------------------
    total drift:                               -0.004396      0.000000      0.043056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.7444544835 eV

  energy  without entropy=     -667.6936469718  energy(sigma->0) =     -667.71905073
 
 d Force = 0.6454463E-01[ 0.489E-01, 0.802E-01]  d Energy = 0.6451422E-01 0.304E-04
 d Force =-0.7131503E+01[-0.693E+01,-0.733E+01]  d Ewald  =-0.7131362E+01-0.141E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.064514  1 .order   -0.064545   -0.080230   -0.048860
  (g-gl).g = 0.275E+00      g.g   = 0.273E+00  gl.gl    = 0.459E+00
 g(Force)  = 0.273E+00   g(Stress)= 0.000E+00 ortho     = 0.841E-02
 gamma     =   0.59936
 trial     =   0.28847
 opt step  =   0.73777  (harmonic =   0.73777) maximal distance =0.04323750
 next E    =  -667.782535   (d E  =  -0.10259)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4045240E-01  (-0.4067583E+01)
 number of electron     559.9999875 magnetization 
 augmentation part       34.6308112 magnetization 

  free energy =  -0.659469011151E+03  energy without entropy=  -0.659420722862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3010325E+00  (-0.3705942E+00)
 number of electron     559.9999874 magnetization 
 augmentation part       34.4768031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2436
  0.2436

  free energy =  -0.659770043630E+03  energy without entropy=  -0.659704657240E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7201935E-01  (-0.2685386E+00)
 number of electron     559.9999873 magnetization 
 augmentation part       34.8393878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2984
  0.4347  0.1622

  free energy =  -0.659698024281E+03  energy without entropy=  -0.659697046812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1117999E+00  (-0.1134619E+00)
 number of electron     559.9999876 magnetization 
 augmentation part       34.5646390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4142
  0.9167  0.1629  0.1629

  free energy =  -0.659586224398E+03  energy without entropy=  -0.659529713813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1725611E-01  (-0.6965668E-01)
 number of electron     559.9999874 magnetization 
 augmentation part       34.6901340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  1.3065  1.0626  0.1514  0.1514

  free energy =  -0.659568968284E+03  energy without entropy=  -0.659522371877E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1176871E-01  (-0.3378483E-01)
 number of electron     559.9999875 magnetization 
 augmentation part       34.5868791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  1.9512  0.9973  0.6821  0.1506  0.1506

  free energy =  -0.659557199578E+03  energy without entropy=  -0.659500638826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3270465E-02  (-0.7647245E-03)
 number of electron     559.9999875 magnetization 
 augmentation part       34.6032225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8748
  2.2911  0.9142  0.9142  0.8280  0.1506  0.1506

  free energy =  -0.659553929113E+03  energy without entropy=  -0.659501779970E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.2028744E-02  (-0.2543775E-03)
 number of electron     559.9999874 magnetization 
 augmentation part       34.6171612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9836
  2.4927  1.2360  1.2360  0.8097  0.8097  0.1506  0.1506

  free energy =  -0.659551900369E+03  energy without entropy=  -0.659501970178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.4537619E-03  (-0.1251337E-03)
 number of electron     559.9999874 magnetization 
 augmentation part       34.6171612 magnetization 

  free energy =  -0.659551446607E+03  energy without entropy=  -0.659501276227E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5449       2 -39.3286       3 -38.4094       4 -38.4094       5 -39.3997
       6 -37.7655       7 -37.3689       8 -37.3689       9 -41.9789      10 -41.9789
      11 -44.6652      12 -44.6652      13 -44.8573      14 -44.7865      15 -44.6937
      16 -44.6937      17 -99.6695      18 -99.6695      19-100.2709      20-100.2709
      21 -96.1649      22 -96.1649      23 -96.2311      24 -96.2311      25 -97.3498
      26 -98.4954      27 -97.1390      28 -97.1390      29 -98.5113      30 -96.5226
      31 -96.1266      32 -96.1266      33 -79.8189      34 -79.8189      35 -79.3640
      36 -79.3640      37 -79.4526      38 -79.4526      39 -79.6582      40 -79.6582
      41 -80.0870      42 -80.0870      43 -79.9372      44 -79.9372      45 -78.6935
      46 -78.6935      47 -79.6687      48 -79.6687      49 -80.0461      50 -78.2789
      51 -78.2789      52 -79.7767      53 -79.7767      54 -80.5439      55 -80.5439
      56 -78.7591      57 -78.7591      58 -77.8715      59 -75.7868      60 -75.7868
      61 -75.9689      62 -75.9689      63 -75.7978      64 -75.7978      65 -75.8104
      66 -75.8104      67 -75.8202      68 -75.8202      69 -76.0531      70 -76.0531
      71 -76.0694      72 -76.0694      73 -76.0768      74 -76.0768      75 -80.9201
      76 -79.7553      77 -81.7600      78 -77.8694      79 -77.8694      80 -81.0592
      81 -81.0592      82 -81.1108      83 -81.1108      84 -77.7010      85 -77.7010
      86 -79.4251      87 -42.7158      88 -43.7083      89 -41.2225      90 -41.2225
      91 -42.3498      92 -42.3498      93 -42.0907      94 -42.0907      95 -43.4965
      96 -43.4965      97 -44.0904      98 -44.0904      99 -44.1676     100 -44.1676
     101 -42.1523     102 -42.1523     103 -42.5948     104 -42.5948     105 -41.8352
     106 -41.6655     107 -44.6692     108 -43.8462     109 -43.6807     110 -45.5064
     111 -44.6529     112 -45.3344     113 -40.8532     114 -40.8532     115 -41.4229
     116 -41.4229     117 -45.0646     118 -45.0646     119 -44.0549     120 -44.0549
     121 -44.5636     122 -44.5636     123 -44.4502     124 -44.4502     125 -41.4821
     126 -41.4821     127 -40.5471     128 -40.5471     129 -41.7827     130 -42.5888
 
 
 
 E-fermi :  -2.0667     XC(G=0):  -4.1919     alpha+bet : -3.1975

 Fermi energy:        -2.0666549595

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0988      2.00000
      2     -32.0548      2.00000
      3     -31.1274      2.00000
      4     -31.1274      2.00000
      5     -30.4847      2.00000
      6     -30.2570      2.00000
      7     -30.1084      2.00000
      8     -30.1072      2.00000
      9     -28.7979      2.00000
     10     -28.7892      2.00000
     11     -28.0398      2.00000
     12     -28.0350      2.00000
     13     -26.3075      2.00000
     14     -25.7339      2.00000
     15     -25.6765      2.00000
     16     -25.6715      2.00000
     17     -25.6663      2.00000
     18     -25.4227      2.00000
     19     -25.2034      2.00000
     20     -25.1829      2.00000
     21     -24.7617      2.00000
     22     -24.7462      2.00000
     23     -24.6565      2.00000
     24     -24.6557      2.00000
     25     -24.6547      2.00000
     26     -24.5438      2.00000
     27     -24.5401      2.00000
     28     -24.5390      2.00000
     29     -24.4895      2.00000
     30     -24.3985      2.00000
     31     -24.3914      2.00000
     32     -24.2727      2.00000
     33     -24.2724      2.00000
     34     -24.2007      2.00000
     35     -24.0174      2.00000
     36     -24.0128      2.00000
     37     -23.8293      2.00000
     38     -23.8017      2.00000
     39     -23.7382      2.00000
     40     -23.7143      2.00000
     41     -23.7066      2.00000
     42     -23.4282      2.00000
     43     -23.4258      2.00000
     44     -22.8966      2.00000
     45     -22.8963      2.00000
     46     -22.6043      2.00000
     47     -22.5010      2.00000
     48     -22.4940      2.00000
     49     -22.3344      2.00000
     50     -22.3322      2.00000
     51     -20.6556      2.00000
     52     -20.6551      2.00000
     53     -20.4884      2.00000
     54     -20.4850      2.00000
     55     -20.4582      2.00000
     56     -20.4565      2.00000
     57     -20.3611      2.00000
     58     -20.3587      2.00000
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    291       1.2188      0.00000
    292       1.2658      0.00000
    293       1.5725      0.00000
    294       1.5946      0.00000
    295       1.7578      0.00000
    296       1.8091      0.00000
    297       1.8346      0.00000
    298       1.9911      0.00000
    299       2.0041      0.00000
    300       2.1078      0.00000
    301       2.2651      0.00000
    302       2.3072      0.00000
    303       2.3711      0.00000
    304       2.4317      0.00000
    305       2.4636      0.00000
    306       2.5883      0.00000
    307       2.6115      0.00000
    308       2.6730      0.00000
    309       2.6771      0.00000
    310       2.7486      0.00000
    311       2.7803      0.00000
    312       2.8050      0.00000
    313       2.8218      0.00000
    314       2.8977      0.00000
    315       2.9443      0.00000
    316       2.9817      0.00000
    317       3.0073      0.00000
    318       3.0571      0.00000
    319       3.1076      0.00000
    320       3.1590      0.00000
    321       3.1956      0.00000
    322       3.2177      0.00000
    323       3.2486      0.00000
    324       3.2922      0.00000
    325       3.3405      0.00000
    326       3.3702      0.00000
    327       3.3767      0.00000
    328       3.4556      0.00000
    329       3.4624      0.00000
    330       3.4653      0.00000
    331       3.5350      0.00000
    332       3.5463      0.00000
    333       3.5838      0.00000
    334       3.6055      0.00000
    335       3.6165      0.00000
    336       3.7095      0.00000
    337       3.7139      0.00000
    338       3.7329      0.00000
    339       3.8091      0.00000
    340       3.8613      0.00000
    341       3.8808      0.00000
    342       3.9437      0.00000
    343       3.9712      0.00000
    344       3.9904      0.00000
    345       3.9992      0.00000
    346       4.0198      0.00000
    347       4.0571      0.00000
    348       4.0670      0.00000
    349       4.1308      0.00000
    350       4.1399      0.00000
    351       4.2072      0.00000
    352       4.2315      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.339   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.339  -1.836   0.000  -0.003   0.004   0.000  -0.002   0.004
  0.000   0.000 -17.314  -0.000   0.000 -17.047  -0.000   0.000
 -0.002  -0.003  -0.000 -17.330  -0.005  -0.000 -17.063  -0.005
  0.003   0.004   0.000  -0.005 -17.334   0.000  -0.005 -17.067
  0.000   0.000 -17.047  -0.000   0.000 -16.778  -0.000   0.000
 -0.002  -0.002  -0.000 -17.063  -0.005  -0.000 -16.793  -0.004
  0.003   0.004   0.000  -0.005 -17.067   0.000  -0.004 -16.797
  0.000   0.000   0.004   0.000   0.000   0.004   0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.002  -0.000  -0.003  -0.002
 -0.004  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.041   0.066   0.000   0.041  -0.067   0.000   0.000   0.002   0.003   0.006
 -0.006   0.195   0.000   0.058  -0.145   0.000  -0.037   0.107   0.000   0.000  -0.008  -0.014  -0.018
  0.000   0.000   3.999   0.000   0.000  -1.864   0.000   0.000  -0.062   0.062   0.000   0.000   0.000
 -0.041   0.058   0.000   2.770  -0.506   0.000  -0.826   0.446   0.000   0.000  -0.007  -0.014  -0.040
  0.066  -0.145   0.000  -0.506   2.515   0.000   0.446  -0.614   0.000   0.000   0.026  -0.014   0.004
  0.000   0.000  -1.864   0.000   0.000   1.745   0.000   0.000   0.050  -0.051   0.000   0.000   0.000
  0.041  -0.037   0.000  -0.826   0.446   0.000   0.890  -0.389   0.000   0.000   0.011   0.007   0.035
 -0.067   0.107   0.000   0.446  -0.614   0.000  -0.389   0.722   0.000   0.000  -0.019   0.015  -0.011
  0.000   0.000  -0.062   0.000   0.000   0.050   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.062   0.000   0.000  -0.051   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000  -0.007   0.026   0.000   0.011  -0.019   0.000   0.000   0.002  -0.001   0.001
  0.003  -0.014   0.000  -0.014  -0.014   0.000   0.007   0.015   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.018   0.000  -0.040   0.004   0.000   0.035  -0.011   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196242
  Edisp (eV):   -8.23141

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89288.57921 87685.43566-99748.60832     0.00000    -0.00000    55.96105
  Hartree 98343.81732 97484.07727-86306.59304     0.00000    -0.00000   115.97492
  E(xc)   -2500.72572 -2505.02240 -2505.41259     0.00000     0.00000    -0.04351
  Local  ************************178322.76946     0.00000     0.00000  -183.94891
  n-local  -661.53879  -677.46873  -678.27298     0.00000     0.00000    -3.80994
  augment   149.25125   160.03212   162.55904    -0.00000     0.00000    -0.45483
  Kinetic 10094.65275 10296.56175 10286.27481    -0.00000    -0.00000    15.91996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.56947    -9.33718    -6.89003    -0.00000     0.00000     0.16816
  -------------------------------------------------------------------------------------
  Total      -2.67334     2.70765    -5.52574     0.00000     0.00000    -0.23311
  in kB      -1.16248     1.17740    -2.40283     0.00000     0.00000    -0.10137
  external pressure =       -0.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.147E+03 0.152E-11 0.835E+03   -.145E+03 -.364E-12 -.836E+03   -.164E+01 0.000E+00 0.946E+00   0.644E-01 0.153E-11 -.322E-01
   -.147E+03 -.419E-11 -.386E+02   0.146E+03 -.249E-11 0.352E+02   0.242E+00 0.000E+00 0.317E+01   -.104E-01 0.855E-12 0.535E-01
   0.602E+02 -.464E+02 0.146E+03   -.603E+02 0.462E+02 -.149E+03   0.662E-01 0.246E+00 0.314E+01   -.364E-02 -.335E-01 0.868E-01
   0.602E+02 0.464E+02 0.146E+03   -.603E+02 -.462E+02 -.149E+03   0.662E-01 -.246E+00 0.314E+01   -.364E-02 0.335E-01 0.868E-01
   -.103E+03 -.623E-12 0.378E+02   0.104E+03 -.114E-11 -.388E+02   -.311E+00 0.000E+00 0.102E+01   0.155E-01 -.503E-12 0.360E-01
   0.159E+03 -.743E-12 0.108E+04   -.155E+03 -.997E-12 -.108E+04   -.325E+01 0.000E+00 0.523E+00   -.120E+00 -.102E-11 0.382E-02
   -.716E+02 -.102E+03 0.896E+03   0.724E+02 0.102E+03 -.898E+03   -.678E+00 0.888E-01 0.164E+01   -.103E+00 0.873E-01 -.881E-03
   -.716E+02 0.102E+03 0.896E+03   0.724E+02 -.102E+03 -.898E+03   -.678E+00 -.888E-01 0.164E+01   -.103E+00 -.873E-01 -.881E-03
   0.213E+01 -.108E+02 0.867E+02   -.242E+01 0.108E+02 -.885E+02   0.252E+00 0.772E-01 0.166E+01   0.168E-02 -.122E-01 -.407E-02
   0.213E+01 0.108E+02 0.867E+02   -.242E+01 -.108E+02 -.885E+02   0.252E+00 -.772E-01 0.166E+01   0.168E-02 0.122E-01 -.407E-02
   0.804E+01 0.390E+01 -.208E+03   -.911E+01 -.317E+01 0.207E+03   0.111E+01 -.644E+00 0.733E+00   0.424E-02 -.112E-01 0.110E-01
   0.804E+01 -.390E+01 -.208E+03   -.911E+01 0.317E+01 0.207E+03   0.111E+01 0.644E+00 0.733E+00   0.424E-02 0.112E-01 0.110E-01
   0.307E+01 0.231E-12 -.208E+03   -.246E+01 -.101E-12 0.208E+03   -.755E+00 0.000E+00 0.300E+00   0.107E-03 -.136E-12 0.694E-02
   0.212E+02 -.228E-12 -.274E+03   -.211E+02 0.804E-13 0.271E+03   -.823E-01 0.000E+00 0.223E+01   -.706E-02 0.739E-13 0.168E-01
   0.503E+01 -.216E+02 -.172E+03   -.338E+01 0.208E+02 0.172E+03   -.157E+01 0.748E+00 0.234E+00   -.312E-02 -.779E-02 0.910E-02
   0.503E+01 0.216E+02 -.172E+03   -.338E+01 -.208E+02 0.172E+03   -.157E+01 -.748E+00 0.234E+00   -.312E-02 0.779E-02 0.910E-02
   -.104E+01 0.316E+02 -.322E+03   0.357E+01 -.322E+02 0.316E+03   -.201E+01 0.584E+00 0.638E+01   -.834E-03 -.165E-01 0.303E-01
   -.104E+01 -.316E+02 -.322E+03   0.357E+01 0.322E+02 0.316E+03   -.201E+01 -.584E+00 0.638E+01   -.834E-03 0.165E-01 0.303E-01
   0.210E+02 0.159E+01 -.378E+03   -.202E+02 0.851E+00 0.377E+03   -.888E+00 -.235E+01 0.471E+00   -.575E-02 -.366E-01 0.523E-01
   0.210E+02 -.159E+01 -.378E+03   -.202E+02 -.851E+00 0.377E+03   -.888E+00 0.235E+01 0.471E+00   -.575E-02 0.366E-01 0.523E-01
   0.212E+02 0.608E+01 0.718E+03   -.217E+02 -.487E+01 -.722E+03   0.544E+00 -.174E+01 0.363E+01   -.101E-01 0.678E-01 -.466E-01
   0.212E+02 -.608E+01 0.718E+03   -.217E+02 0.487E+01 -.722E+03   0.544E+00 0.174E+01 0.363E+01   -.101E-01 -.678E-01 -.466E-01
   -.184E+02 0.390E+02 0.672E+03   0.192E+02 -.377E+02 -.676E+03   -.646E+00 -.118E+01 0.355E+01   -.279E-01 0.136E-01 0.797E-01
   -.184E+02 -.390E+02 0.672E+03   0.192E+02 0.377E+02 -.676E+03   -.646E+00 0.118E+01 0.355E+01   -.279E-01 -.136E-01 0.797E-01
   0.116E+03 -.311E-12 -.151E+02   -.117E+03 0.885E-12 0.148E+02   0.786E-01 0.000E+00 0.286E+00   -.196E-03 0.457E-12 0.330E-01
   -.254E+02 -.130E-12 -.801E+03   0.255E+02 0.287E-12 0.801E+03   -.442E-01 0.000E+00 -.555E+00   0.196E-01 0.316E-12 0.195E-01
   -.149E+02 -.820E+02 -.203E+03   0.153E+02 0.820E+02 0.201E+03   -.308E+00 0.101E+00 0.134E+01   -.897E-03 -.125E-01 0.399E-01
   -.149E+02 0.820E+02 -.203E+03   0.153E+02 -.820E+02 0.201E+03   -.308E+00 -.101E+00 0.134E+01   -.897E-03 0.125E-01 0.399E-01
   0.454E+02 -.854E-13 0.176E+03   -.442E+02 -.157E-11 -.180E+03   -.118E+01 0.000E+00 0.428E+01   0.115E-01 -.151E-12 0.472E-01
   0.332E+02 0.148E-11 0.681E+03   -.339E+02 -.962E-12 -.683E+03   0.778E+00 0.000E+00 0.196E+01   0.472E-02 -.107E-11 0.178E-01
   -.794E+01 -.555E+02 0.294E+03   0.742E+01 0.553E+02 -.295E+03   0.519E+00 0.179E+00 0.929E+00   0.118E-01 0.377E-01 0.321E-01
   -.794E+01 0.555E+02 0.294E+03   0.742E+01 -.553E+02 -.295E+03   0.519E+00 -.179E+00 0.929E+00   0.118E-01 -.377E-01 0.321E-01
   0.937E+01 -.158E+03 -.892E+03   -.961E+01 0.179E+03 0.931E+03   0.285E+00 -.207E+02 -.389E+02   -.188E-01 -.504E-01 0.347E-01
   0.937E+01 0.158E+03 -.892E+03   -.961E+01 -.179E+03 0.931E+03   0.285E+00 0.207E+02 -.389E+02   -.188E-01 0.504E-01 0.347E-01
   -.546E+02 0.270E+03 -.584E+03   0.585E+02 -.304E+03 0.603E+03   -.393E+01 0.345E+02 -.190E+02   0.539E-02 -.192E-01 0.276E-01
   -.546E+02 -.270E+03 -.584E+03   0.585E+02 0.304E+03 0.603E+03   -.393E+01 -.345E+02 -.190E+02   0.539E-02 0.192E-01 0.276E-01
   0.232E+03 0.372E+02 -.220E+03   -.272E+03 -.383E+02 0.204E+03   0.393E+02 0.111E+01 0.161E+02   0.557E-02 -.217E-01 0.300E-01
   0.232E+03 -.372E+02 -.220E+03   -.272E+03 0.383E+02 0.204E+03   0.393E+02 -.111E+01 0.161E+02   0.557E-02 0.217E-01 0.300E-01
   -.429E+02 -.169E+03 -.627E+03   0.503E+02 0.191E+03 0.647E+03   -.730E+01 -.223E+02 -.202E+02   -.143E-02 -.718E-02 0.294E-01
   -.429E+02 0.169E+03 -.627E+03   0.503E+02 -.191E+03 0.647E+03   -.730E+01 0.223E+02 -.202E+02   -.143E-02 0.718E-02 0.294E-01
   -.836E+02 0.208E+03 -.484E+03   0.981E+02 -.245E+03 0.486E+03   -.144E+02 0.365E+02 -.197E+01   -.305E-01 -.275E-01 0.666E-01
   -.836E+02 -.208E+03 -.484E+03   0.981E+02 0.245E+03 0.486E+03   -.144E+02 -.365E+02 -.197E+01   -.305E-01 0.275E-01 0.666E-01
   0.254E+03 0.110E+02 -.199E+03   -.294E+03 -.141E+02 0.175E+03   0.400E+02 0.315E+01 0.239E+02   0.822E-02 -.275E-01 0.489E-01
   0.254E+03 -.110E+02 -.199E+03   -.294E+03 0.141E+02 0.175E+03   0.400E+02 -.315E+01 0.239E+02   0.822E-02 0.275E-01 0.489E-01
   -.146E+03 -.330E+02 0.773E+02   0.172E+03 0.401E+02 -.122E+03   -.268E+02 -.708E+01 0.448E+02   0.111E-01 -.102E-01 0.265E-01
   -.146E+03 0.330E+02 0.773E+02   0.172E+03 -.401E+02 -.122E+03   -.268E+02 0.708E+01 0.448E+02   0.111E-01 0.102E-01 0.265E-01
   -.169E+03 -.711E+02 -.333E+02   0.198E+03 0.853E+02 -.385E+01   -.290E+02 -.143E+02 0.371E+02   -.393E-02 -.195E-01 0.410E-01
   -.169E+03 0.711E+02 -.333E+02   0.198E+03 -.853E+02 -.385E+01   -.290E+02 0.143E+02 0.371E+02   -.393E-02 0.195E-01 0.410E-01
   0.103E+03 0.119E-11 -.536E+03   -.775E+02 0.307E-12 0.550E+03   -.257E+02 0.000E+00 -.145E+02   0.543E-01 0.171E-12 0.109E+00
   0.315E+02 0.672E+02 0.308E+00   -.294E+02 -.285E+02 0.117E+02   -.212E+01 -.387E+02 -.121E+02   0.908E-02 -.248E-01 0.457E-02
   0.315E+02 -.672E+02 0.308E+00   -.294E+02 0.285E+02 0.117E+02   -.212E+01 0.387E+02 -.121E+02   0.908E-02 0.248E-01 0.457E-02
   -.938E+02 -.572E+02 -.739E+03   0.110E+03 0.459E+02 0.768E+03   -.160E+02 0.113E+02 -.292E+02   0.252E-02 -.163E-01 0.227E-01
   -.938E+02 0.572E+02 -.739E+03   0.110E+03 -.459E+02 0.768E+03   -.160E+02 -.113E+02 -.292E+02   0.252E-02 0.163E-01 0.227E-01
   -.101E+03 0.215E+02 -.660E+03   0.953E+02 0.132E+02 0.669E+03   0.519E+01 -.348E+02 -.838E+01   -.188E-01 -.171E-01 0.280E-01
   -.101E+03 -.215E+02 -.660E+03   0.953E+02 -.132E+02 0.669E+03   0.519E+01 0.348E+02 -.838E+01   -.188E-01 0.171E-01 0.280E-01
   -.343E+02 0.296E+02 0.131E+03   0.302E+02 -.164E+02 -.168E+03   0.412E+01 -.133E+02 0.372E+02   -.412E-02 -.157E-01 0.952E-03
   -.343E+02 -.296E+02 0.131E+03   0.302E+02 0.164E+02 -.168E+03   0.412E+01 0.133E+02 0.372E+02   -.412E-02 0.157E-01 0.952E-03
   -.895E+01 0.914E-12 0.496E+03   -.594E+01 -.186E-12 -.537E+03   0.149E+02 0.000E+00 0.417E+02   -.282E-01 0.833E-12 -.832E-03
   -.564E+02 -.257E+03 0.854E+03   0.622E+02 0.300E+03 -.872E+03   -.596E+01 -.436E+02 0.182E+02   0.124E-01 0.109E+00 -.148E-01
   -.564E+02 0.257E+03 0.854E+03   0.622E+02 -.300E+03 -.872E+03   -.596E+01 0.436E+02 0.182E+02   0.124E-01 -.109E+00 -.148E-01
   -.109E+02 0.315E+03 0.699E+03   0.135E+02 -.358E+03 -.700E+03   -.262E+01 0.429E+02 0.133E+01   0.105E-01 0.727E-01 -.145E-01
   -.109E+02 -.315E+03 0.699E+03   0.135E+02 0.358E+03 -.700E+03   -.262E+01 -.429E+02 0.133E+01   0.105E-01 -.727E-01 -.145E-01
   -.196E+03 -.979E+02 0.988E+03   0.231E+03 0.113E+03 -.102E+04   -.339E+02 -.149E+02 0.320E+02   -.462E-01 0.390E-01 0.521E-02
   -.196E+03 0.979E+02 0.988E+03   0.231E+03 -.113E+03 -.102E+04   -.339E+02 0.149E+02 0.320E+02   -.462E-01 -.390E-01 0.521E-02
   0.270E+03 -.424E+02 0.888E+03   -.314E+03 0.511E+02 -.909E+03   0.441E+02 -.870E+01 0.213E+02   0.617E-01 0.462E-01 0.330E-02
   0.270E+03 0.424E+02 0.888E+03   -.314E+03 -.511E+02 -.909E+03   0.441E+02 0.870E+01 0.213E+02   0.617E-01 -.462E-01 0.330E-02
   0.291E+02 0.161E+03 0.984E+03   -.392E+02 -.188E+03 -.102E+04   0.101E+02 0.269E+02 0.369E+02   -.383E-01 -.224E-01 -.505E-01
   0.291E+02 -.161E+03 0.984E+03   -.392E+02 0.188E+03 -.102E+04   0.101E+02 -.269E+02 0.369E+02   -.383E-01 0.224E-01 -.505E-01
   -.226E+03 0.162E+03 0.561E+03   0.262E+03 -.177E+03 -.550E+03   -.366E+02 0.150E+02 -.106E+02   0.707E-01 0.667E-02 0.641E-01
   -.226E+03 -.162E+03 0.561E+03   0.262E+03 0.177E+03 -.550E+03   -.366E+02 -.150E+02 -.106E+02   0.707E-01 -.667E-02 0.641E-01
   -.770E+01 -.178E+03 0.250E+03   0.115E+02 0.200E+03 -.217E+03   -.378E+01 -.218E+02 -.327E+02   -.416E-02 0.250E-01 -.537E-01
   -.770E+01 0.178E+03 0.250E+03   0.115E+02 -.200E+03 -.217E+03   -.378E+01 0.218E+02 -.327E+02   -.416E-02 -.250E-01 -.537E-01
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 -----------------------------------------------------------------------------------------------
   0.678E+02 0.140E-10 -.222E+03   -.725E-12 0.191E-12 0.662E-11   -.675E+02 0.000E+00 0.221E+03   -.311E+00 0.385E-11 0.193E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.13230      8.02780      1.31520         0.160953      0.000000     -0.044551
      4.73858      8.02780      5.52514        -0.044887      0.000000     -0.048401
      5.40842     13.05170      4.08406        -0.067481      0.024096      0.110194
      5.40842      3.00390      4.08406        -0.067481     -0.024096      0.110194
      0.86901      0.00000      5.05364         0.088853      0.000000      0.139767
      2.71133      0.00000      0.22657        -0.046849      0.000000      0.007330
      2.78385      5.51286      1.33252        -0.034727     -0.012633     -0.022869
      2.78385     10.54274      1.33252        -0.034727      0.012633     -0.022869
      9.39332     11.92713      2.98577        -0.013837      0.086552     -0.123990
      9.39332      4.12847      2.98577        -0.013837     -0.086552     -0.123990
      1.16751     11.87872      8.62215        -0.008595      0.034773     -0.006279
      1.16751      4.17688      8.62215        -0.008595     -0.034773     -0.006279
      7.89312      0.00000      9.01025        -0.196188      0.000000     -0.010754
      3.25685      8.02780      9.24324        -0.069739      0.000000      0.011115
      5.59657     12.36513      8.24573         0.103477     -0.002449     -0.220906
      5.59657      3.69047      8.24573         0.103477      0.002449     -0.220906
      8.39873     13.28678      7.27787         0.484001      0.025300     -0.475640
      8.39873      2.76882      7.27787         0.484001     -0.025300     -0.475640
      3.56279     10.80898      7.71026        -0.112277     -0.000806     -0.262906
      3.56279      5.24662      7.71026        -0.112277      0.000806     -0.262906
      9.18458      5.41596      0.62310        -0.006740     -0.439958     -0.342764
      9.18458     10.63964      0.62310        -0.006740      0.439958     -0.342764
      4.71439      2.85028      0.85378         0.082779      0.058796     -0.383847
      4.71439     13.20532      0.85378         0.082779     -0.058796     -0.383847
      1.53602      8.02780      5.32813        -0.088676      0.000000      0.029171
      8.12081      8.02780      9.86863         0.093175      0.000000     -0.052446
      3.18841     14.19227      6.56623         0.060068     -0.022207      0.020164
      3.18841      1.86333      6.56623         0.060068      0.022207      0.020164
      6.78989      0.00000      4.78603         0.044211      0.000000      0.105010
      0.03507      0.00000      2.09133         0.116786      0.000000      0.305553
      5.50297      6.08114      3.42138        -0.003395      0.009677      0.074703
      5.50297      9.97446      3.42138        -0.003395     -0.009677      0.074703
      3.61606     11.59962      8.99790         0.057875      0.136404     -0.056522
      3.61606      4.45598      8.99790         0.057875     -0.136404     -0.056522
      8.89047     12.09138      8.05807         0.020754     -0.025078     -0.007535
      8.89047      3.96422      8.05807         0.020754      0.025078     -0.007535
      6.94528     13.12536      7.05263        -0.242205      0.019988     -0.030116
      6.94528      2.93024      7.05263        -0.242205     -0.019988     -0.030116
      8.58298     14.47436      8.23076         0.076242      0.012097      0.030979
      8.58298      1.58124      8.23076         0.076242     -0.012097      0.030979
      3.96368      9.39722      8.01263        -0.012231     -0.088986     -0.029956
      3.96368      6.65838      8.01263        -0.012231      0.088986     -0.029956
      2.17033     10.87360      7.20244         0.097163     -0.065929      0.020925
      2.17033      5.18200      7.20244         0.097163      0.065929      0.020925
      9.16169     13.52101      6.06986        -0.175799     -0.021756      0.387474
      9.16169      2.53459      6.06986        -0.175799      0.021756      0.387474
      4.57747     11.35917      6.79138        -0.132319     -0.125397     -0.051275
      4.57747      4.69643      6.79138        -0.132319      0.125397     -0.051275
      1.42723      8.02780      8.35949         0.170865      0.000000     -0.015206
      8.15742     10.92455      4.47801        -0.009293     -0.037258     -0.064268
      8.15742      5.13105      4.47801        -0.009293      0.037258     -0.064268
      1.57925     13.81973      8.90209        -0.009061     -0.002673      0.059595
      1.57925      2.23587      8.90209        -0.009061      0.002673      0.059595
      6.36095     10.60407      9.01704        -0.039637     -0.043202      0.041069
      6.36095      5.45153      9.01704        -0.039637      0.043202      0.041069
      1.36134     10.98258      4.15944         0.026680     -0.153152      0.095466
      1.36134      5.07302      4.15944         0.026680      0.153152      0.095466
      3.08805      8.02780      2.32116        -0.004688      0.000000      0.056078
      4.79050      4.24585      0.36414        -0.016967     -0.296397      0.130905
      4.79050     11.80975      0.36414        -0.016967      0.296397      0.130905
      9.32100      3.92827      0.92018         0.014464      0.170400      0.010389
      9.32100     12.12733      0.92018         0.014464     -0.170400      0.010389
      0.67204      5.85391     -0.25524         0.223772      0.094235     -0.028502
      0.67204     10.20169     -0.25524         0.223772     -0.094235     -0.028502
      7.87514      5.75580      0.06569        -0.173442      0.054505      0.050414
      7.87514     10.29980      0.06569        -0.173442     -0.054505      0.050414
      4.30444      1.93845     -0.23598         0.020918      0.140751      0.250134
      4.30444     14.11715     -0.23598         0.020918     -0.140751      0.250134
      6.03000      2.42086      1.41646        -0.229561     -0.021198      0.084595
      6.03000     13.63474      1.41646        -0.229561      0.021198      0.084595
      9.34050      6.01561      2.02527         0.055038      0.231993      0.356329
      9.34050     10.03999      2.02527         0.055038     -0.231993      0.356329
      3.69744      2.76294      2.00261        -0.036127      0.084454      0.021174
      3.69744     13.29266      2.00261        -0.036127     -0.084454      0.021174
      5.01001      8.02780     10.45898         0.019645      0.000000     -0.064475
      6.30667      0.00000     10.09588        -0.190581      0.000000     -0.009760
     -0.43623      0.00000     10.63786         0.585987      0.000000      0.227124
      1.31388      2.64087      3.18053        -0.180877     -0.250403     -0.059515
      1.31388     13.41473      3.18053        -0.180877      0.250403     -0.059515
      5.99252     13.40749      9.88716        -0.106805      0.027574      0.043396
      5.99252      2.64811      9.88716        -0.106805     -0.027574      0.043396
      0.83277     10.59505     10.15531         0.104921      0.230673     -0.038660
      0.83277      5.46055     10.15531         0.104921     -0.230673     -0.038660
      8.00134      2.56679      3.03926         0.104807      0.124848      0.158994
      8.00134     13.48881      3.03926         0.104807     -0.124848      0.158994
      5.47130      0.00000      7.41979         0.133464      0.000000      0.237201
      1.42015      8.02780      7.34514        -0.024672      0.000000     -0.090551
      0.50285      8.02780      8.67827        -0.206527      0.000000      0.118302
      7.32080     10.55257      4.04972         0.049806      0.082126      0.090135
      7.32080      5.50303      4.04972         0.049806     -0.082126      0.090135
      8.71278     10.13685      4.63094        -0.069059      0.027653     -0.038548
      8.71278      5.91875      4.63094        -0.069059     -0.027653     -0.038548
      2.21198     14.04680      8.09469        -0.030325      0.036518      0.121736
      2.21198      2.00880      8.09469        -0.030325     -0.036518      0.121736
      0.72309     14.26248      8.68024        -0.059929      0.061862      0.009473
      0.72309      1.79312      8.68024        -0.059929     -0.061862      0.009473
      7.23521     10.16098      8.99599        -0.064466      0.134589     -0.045370
      7.23521      5.89462      8.99599        -0.064466     -0.134589     -0.045370
      5.69843      9.88591      8.91218         0.095232      0.058534      0.038608
      5.69843      6.16969      8.91218         0.095232     -0.058534      0.038608
      1.36200     10.02349      4.40708         0.032777      0.144243      0.006376
      1.36200      6.03211      4.40708         0.032777     -0.144243      0.006376
      1.60141     11.46887      4.97028         0.092344     -0.013741     -0.104447
      1.60141      4.58673      4.97028         0.092344      0.013741     -0.104447
      2.56158      8.02780      3.14594        -0.026416      0.000000     -0.022075
      4.02415      8.02780      2.61403        -0.064198      0.000000      0.071010
      4.88062      8.02780     11.42654        -0.018187      0.000000     -0.034701
      6.00710      8.02780     10.30254        -0.100875      0.000000      0.005747
      5.29126      0.00000      8.37615         0.137056      0.000000     -0.073643
     -0.65081      0.00000     11.59203         0.055774      0.000000     -0.385573
      5.36043      0.00000     10.29579         0.010646      0.000000      0.207932
      0.54525      0.00000     10.54482        -0.554305      0.000000      0.101532
      2.16750      2.79167      2.66637         0.071336     -0.143296      0.031275
      2.16750     13.26393      2.66637         0.071336      0.143296      0.031275
      0.97111      1.77601      2.82504         0.031758      0.261004     -0.187009
      0.97111     14.27959      2.82504         0.031758     -0.261004     -0.187009
      5.72981     13.10925     10.77332         0.016272      0.016547     -0.075463
      5.72981      2.94635     10.77332         0.016272     -0.016547     -0.075463
      6.15188     14.39893      9.91319         0.040343      0.045819      0.264912
      6.15188      1.65667      9.91319         0.040343     -0.045819      0.264912
     -0.00743     10.09894     10.24851        -0.109648     -0.189845     -0.048053
     -0.00743      5.95666     10.24851        -0.109648      0.189845     -0.048053
      1.54549      9.93792     10.35208        -0.006618     -0.066954      0.129862
      1.54549      6.11768     10.35208        -0.006618      0.066954      0.129862
      8.40546      1.67769      2.92287         0.059706     -0.000528     -0.097747
      8.40546     14.37791      2.92287         0.059706      0.000528     -0.097747
      7.36339      2.61265      2.25723        -0.117483      0.065762     -0.129470
      7.36339     13.44295      2.25723        -0.117483     -0.065762     -0.129470
      6.38277      0.00000      6.04554         0.074467      0.000000     -0.181863
      4.57538      0.00000      6.99361         0.037650      0.000000     -0.004108
 -----------------------------------------------------------------------------------
    total drift:                               -0.007228      0.000000      0.060715


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.7828579738 eV

  energy  without entropy=     -667.7326875935  energy(sigma->0) =     -667.75777278
 
 d Force = 0.3777671E-01[-0.547E-03, 0.761E-01]  d Energy = 0.3840349E-01-0.627E-03
 d Force =-0.1031222E+02[-0.983E+01,-0.108E+02]  d Ewald  =-0.1031153E+02-0.690E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2702195E-01  (-0.1598947E+01)
 number of electron     559.9999856 magnetization 
 augmentation part       34.6503225 magnetization 

  free energy =  -0.659578922322E+03  energy without entropy=  -0.659528584594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4822986E-01  (-0.5256906E-01)
 number of electron     559.9999856 magnetization 
 augmentation part       34.5718740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4887
  0.4887

  free energy =  -0.659627152178E+03  energy without entropy=  -0.659565287054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2243860E-01  (-0.7068987E-01)
 number of electron     559.9999856 magnetization 
 augmentation part       34.7218719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5381
  0.9013  0.1748

  free energy =  -0.659649590781E+03  energy without entropy=  -0.659607185769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3508114E-01  (-0.1300940E-01)
 number of electron     559.9999857 magnetization 
 augmentation part       34.6338946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4363
  0.8676  0.2207  0.2207

  free energy =  -0.659614509641E+03  energy without entropy=  -0.659565866802E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2375581E-03  (-0.5462477E-02)
 number of electron     559.9999856 magnetization 
 augmentation part       34.6635408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6720
  1.4329  0.9809  0.1793  0.0948

  free energy =  -0.659614272083E+03  energy without entropy=  -0.659564154362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.1232795E-02  (-0.2902481E-02)
 number of electron     559.9999856 magnetization 
 augmentation part       34.6303110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  1.9689  1.0501  0.7120  0.1832  0.1023

  free energy =  -0.659615504878E+03  energy without entropy=  -0.659565956043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.3396704E-02  (-0.5495719E-02)
 number of electron     559.9999856 magnetization 
 augmentation part       34.6451841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8243
  2.2000  0.9584  0.9584  0.5427  0.1839  0.1023

  free energy =  -0.659612108173E+03  energy without entropy=  -0.659562088558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1568327E-03  (-0.2360619E-03)
 number of electron     559.9999856 magnetization 
 augmentation part       34.6451841 magnetization 

  free energy =  -0.659611951341E+03  energy without entropy=  -0.659561827063E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5368       2 -39.3161       3 -38.3978       4 -38.3978       5 -39.4117
       6 -37.7904       7 -37.3664       8 -37.3664       9 -41.9646      10 -41.9646
      11 -44.6511      12 -44.6511      13 -44.8416      14 -44.8005      15 -44.6757
      16 -44.6757      17 -99.6545      18 -99.6545      19-100.2599      20-100.2599
      21 -96.1665      22 -96.1665      23 -96.2392      24 -96.2392      25 -97.3296
      26 -98.4969      27 -97.1387      28 -97.1387      29 -98.5011      30 -96.5347
      31 -96.1133      32 -96.1133      33 -79.7956      34 -79.7956      35 -79.3322
      36 -79.3322      37 -79.4117      38 -79.4117      39 -79.6411      40 -79.6411
      41 -80.0832      42 -80.0832      43 -79.9226      44 -79.9226      45 -78.7352
      46 -78.7352      47 -79.6739      48 -79.6739      49 -80.0492      50 -78.2558
      51 -78.2558      52 -79.7833      53 -79.7833      54 -80.5527      55 -80.5527
      56 -78.7346      57 -78.7346      58 -77.8685      59 -75.7974      60 -75.7974
      61 -75.9958      62 -75.9958      63 -75.8035      64 -75.8035      65 -75.8132
      66 -75.8132      67 -75.8414      68 -75.8414      69 -76.0389      70 -76.0389
      71 -76.0295      72 -76.0295      73 -76.0910      74 -76.0910      75 -80.9388
      76 -79.7519      77 -81.7495      78 -77.8562      79 -77.8562      80 -81.0257
      81 -81.0257      82 -81.1095      83 -81.1095      84 -77.7004      85 -77.7004
      86 -79.4028      87 -42.7180      88 -43.6584      89 -41.2156      90 -41.2156
      91 -42.3192      92 -42.3192      93 -42.1130      94 -42.1130      95 -43.4905
      96 -43.4905      97 -44.0935      98 -44.0935      99 -44.1882     100 -44.1882
     101 -42.1423     102 -42.1423     103 -42.5842     104 -42.5842     105 -41.8204
     106 -41.6843     107 -44.6736     108 -43.8640     109 -43.6614     110 -45.5522
     111 -44.6341     112 -45.3998     113 -40.8023     114 -40.8023     115 -41.4509
     116 -41.4509     117 -45.0338     118 -45.0338     119 -44.0163     120 -44.0163
     121 -44.5364     122 -44.5364     123 -44.4506     124 -44.4506     125 -41.4630
     126 -41.4630     127 -40.5734     128 -40.5734     129 -41.7616     130 -42.5698
 
 
 
 E-fermi :  -2.0780     XC(G=0):  -4.1875     alpha+bet : -3.1975

 Fermi energy:        -2.0779935251

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1106      2.00000
      2     -32.0427      2.00000
      3     -31.1161      2.00000
      4     -31.1161      2.00000
      5     -30.5092      2.00000
      6     -30.2488      2.00000
      7     -30.1060      2.00000
      8     -30.1047      2.00000
      9     -28.7986      2.00000
     10     -28.7898      2.00000
     11     -28.0358      2.00000
     12     -28.0311      2.00000
     13     -26.3433      2.00000
     14     -25.6957      2.00000
     15     -25.6680      2.00000
     16     -25.6630      2.00000
     17     -25.6252      2.00000
     18     -25.4367      2.00000
     19     -25.2101      2.00000
     20     -25.1907      2.00000
     21     -24.7647      2.00000
     22     -24.7505      2.00000
     23     -24.6557      2.00000
     24     -24.6534      2.00000
     25     -24.6525      2.00000
     26     -24.5483      2.00000
     27     -24.5452      2.00000
     28     -24.5441      2.00000
     29     -24.4793      2.00000
     30     -24.4009      2.00000
     31     -24.3941      2.00000
     32     -24.2533      2.00000
     33     -24.2532      2.00000
     34     -24.1836      2.00000
     35     -23.9921      2.00000
     36     -23.9883      2.00000
     37     -23.8030      2.00000
     38     -23.7747      2.00000
     39     -23.7669      2.00000
     40     -23.7547      2.00000
     41     -23.7215      2.00000
     42     -23.4097      2.00000
     43     -23.4073      2.00000
     44     -22.8783      2.00000
     45     -22.8780      2.00000
     46     -22.6049      2.00000
     47     -22.5022      2.00000
     48     -22.4950      2.00000
     49     -22.3358      2.00000
     50     -22.3336      2.00000
     51     -20.6509      2.00000
     52     -20.6508      2.00000
     53     -20.4898      2.00000
     54     -20.4867      2.00000
     55     -20.4551      2.00000
     56     -20.4530      2.00000
     57     -20.3868      2.00000
     58     -20.3849      2.00000
     59     -20.2644      2.00000
     60     -20.2641      2.00000
     61     -20.1494      2.00000
     62     -20.1461      2.00000
     63     -18.5843      2.00000
     64     -17.9521      2.00000
     65     -16.9028      2.00000
     66     -16.8216      2.00000
     67     -16.7247      2.00000
     68     -16.2050      2.00000
     69     -15.9601      2.00000
     70     -15.8827      2.00000
     71     -15.6232      2.00000
     72     -15.5905      2.00000
     73     -15.5632      2.00000
     74     -15.4860      2.00000
     75     -15.3349      2.00000
     76     -15.3271      2.00000
     77     -14.6441      2.00000
     78     -14.6383      2.00000
     79     -14.6073      2.00000
     80     -14.6050      2.00000
     81     -14.5876      2.00000
     82     -14.5836      2.00000
     83     -14.4465      2.00000
     84     -14.3491      2.00000
     85     -14.1736      2.00000
     86     -14.0939      2.00000
     87     -14.0910      2.00000
     88     -13.9773      2.00000
     89     -13.9749      2.00000
     90     -13.9735      2.00000
     91     -13.8056      2.00000
     92     -13.7969      2.00000
     93     -13.7472      2.00000
     94     -13.7072      2.00000
     95     -13.7064      2.00000
     96     -13.6752      2.00000
     97     -13.6326      2.00000
     98     -13.6060      2.00000
     99     -13.5627      2.00000
    100     -13.5605      2.00000
    101     -13.5348      2.00000
    102     -13.4086      2.00000
    103     -13.4074      2.00000
    104     -13.3563      2.00000
    105     -13.1239      2.00000
    106     -13.0693      2.00000
    107     -12.5081      2.00000
    108     -12.2297      2.00000
    109     -12.2037      2.00000
    110     -12.1300      2.00000
    111     -12.1047      2.00000
    112     -12.0627      2.00000
    113     -11.8294      2.00000
    114     -11.7478      2.00000
    115     -11.7255      2.00000
    116     -11.6718      2.00000
    117     -11.5924      2.00000
    118     -11.5226      2.00000
    119     -11.5161      2.00000
    120     -11.4222      2.00000
    121     -11.4172      2.00000
    122     -11.2794      2.00000
    123     -11.2050      2.00000
    124     -11.0549      2.00000
    125     -10.9988      2.00000
    126     -10.9986      2.00000
    127     -10.9599      2.00000
    128     -10.8626      2.00000
    129     -10.7190      2.00000
    130     -10.6994      2.00000
    131     -10.6243      2.00000
    132     -10.5993      2.00000
    133     -10.5357      2.00000
    134     -10.4572      2.00000
    135     -10.4334      2.00000
    136     -10.4005      2.00000
    137     -10.1438      2.00000
    138     -10.1412      2.00000
    139     -10.0969      2.00000
    140     -10.0398      2.00000
    141     -10.0308      2.00000
    142     -10.0230      2.00000
    143      -9.9578      2.00000
    144      -9.9182      2.00000
    145      -9.6972      2.00000
    146      -9.5845      2.00000
    147      -9.4671      2.00000
    148      -9.4336      2.00000
    149      -9.1977      2.00000
    150      -9.1965      2.00000
    151      -8.8286      2.00000
    152      -8.7856      2.00000
    153      -8.6665      2.00000
    154      -8.6031      2.00000
    155      -8.5385      2.00000
    156      -8.5082      2.00000
    157      -8.4813      2.00000
    158      -8.4414      2.00000
    159      -8.3779      2.00000
    160      -8.3124      2.00000
    161      -8.2448      2.00000
    162      -8.2196      2.00000
    163      -8.1852      2.00000
    164      -8.1600      2.00000
    165      -8.1067      2.00000
    166      -8.0917      2.00000
    167      -8.0890      2.00000
    168      -7.9956      2.00000
    169      -7.9450      2.00000
    170      -7.9443      2.00000
    171      -7.9364      2.00000
    172      -7.9097      2.00000
    173      -7.8997      2.00000
    174      -7.8071      2.00000
    175      -7.7446      2.00000
    176      -7.7402      2.00000
    177      -7.7047      2.00000
    178      -7.6707      2.00000
    179      -7.6508      2.00000
    180      -7.6155      2.00000
    181      -7.6151      2.00000
    182      -7.5925      2.00000
    183      -7.5646      2.00000
    184      -7.4511      2.00000
    185      -7.4301      2.00000
    186      -7.3955      2.00000
    187      -7.3633      2.00000
    188      -7.3189      2.00000
    189      -7.3150      2.00000
    190      -7.3043      2.00000
    191      -7.3006      2.00000
    192      -7.2432      2.00000
    193      -7.2416      2.00000
    194      -7.2106      2.00000
    195      -7.1092      2.00000
    196      -7.0392      2.00000
    197      -7.0306      2.00000
    198      -7.0205      2.00000
    199      -6.9843      2.00000
    200      -6.8862      2.00000
    201      -6.7935      2.00000
    202      -6.6975      2.00000
    203      -6.6753      2.00000
    204      -6.5522      2.00000
    205      -6.5387      2.00000
    206      -6.4261      2.00000
    207      -6.4193      2.00000
    208      -6.3719      2.00000
    209      -6.3177      2.00000
    210      -6.2997      2.00000
    211      -6.2443      2.00000
    212      -6.2032      2.00000
    213      -6.0764      2.00000
    214      -5.9835      2.00000
    215      -5.9653      2.00000
    216      -5.9266      2.00000
    217      -5.9127      2.00000
    218      -5.7730      2.00000
    219      -5.7631      2.00000
    220      -5.6714      2.00000
    221      -5.6386      2.00000
    222      -5.5572      2.00000
    223      -5.5387      2.00000
    224      -5.4998      2.00000
    225      -5.4310      2.00000
    226      -5.3133      2.00000
    227      -5.2721      2.00000
    228      -5.2045      2.00000
    229      -5.1505      2.00000
    230      -5.0581      2.00000
    231      -5.0463      2.00000
    232      -5.0319      2.00000
    233      -4.9804      2.00000
    234      -4.9606      2.00000
    235      -4.9341      2.00000
    236      -4.9050      2.00000
    237      -4.8591      2.00000
    238      -4.8295      2.00000
    239      -4.7750      2.00000
    240      -4.6513      2.00000
    241      -4.5568      2.00000
    242      -4.5454      2.00000
    243      -4.5353      2.00000
    244      -4.4737      2.00000
    245      -4.4073      2.00000
    246      -4.3836      2.00000
    247      -4.3618      2.00000
    248      -4.3373      2.00000
    249      -4.2860      2.00000
    250      -4.2851      2.00000
    251      -4.2541      2.00000
    252      -4.2354      2.00000
    253      -4.1975      2.00000
    254      -4.1582      2.00000
    255      -4.1511      2.00000
    256      -4.1262      2.00000
    257      -4.0951      2.00000
    258      -4.0627      2.00000
    259      -4.0245      2.00000
    260      -4.0177      2.00000
    261      -3.9992      2.00000
    262      -3.9498      2.00000
    263      -3.8912      2.00000
    264      -3.8507      2.00000
    265      -3.8306      2.00000
    266      -3.8074      2.00000
    267      -3.7686      2.00000
    268      -3.6529      2.00000
    269      -2.5541      2.00000
    270      -2.5029      2.00000
    271      -2.3929      2.00000
    272      -2.3812      2.00000
    273      -2.2998      2.00000
    274      -2.2876      2.00000
    275      -2.2420      2.00000
    276      -2.2280      1.99998
    277      -2.1697      1.99051
    278      -2.1494      1.95669
    279      -2.1212      1.77785
    280      -2.1190      1.75436
    281      -2.0969      1.40662
    282      -1.1347      0.00000
    283      -0.3709      0.00000
    284      -0.0841      0.00000
    285       0.1703      0.00000
    286       0.3614      0.00000
    287       0.4084      0.00000
    288       0.6530      0.00000
    289       0.9550      0.00000
    290       1.1309      0.00000
    291       1.2409      0.00000
    292       1.3337      0.00000
    293       1.4875      0.00000
    294       1.5477      0.00000
    295       1.8222      0.00000
    296       1.8458      0.00000
    297       1.9780      0.00000
    298       2.0547      0.00000
    299       2.1420      0.00000
    300       2.2019      0.00000
    301       2.2370      0.00000
    302       2.3172      0.00000
    303       2.3180      0.00000
    304       2.4012      0.00000
    305       2.4524      0.00000
    306       2.4721      0.00000
    307       2.4887      0.00000
    308       2.5596      0.00000
    309       2.6147      0.00000
    310       2.6451      0.00000
    311       2.7269      0.00000
    312       2.7578      0.00000
    313       2.8154      0.00000
    314       2.8853      0.00000
    315       2.8936      0.00000
    316       2.9518      0.00000
    317       2.9820      0.00000
    318       3.0673      0.00000
    319       3.0952      0.00000
    320       3.1082      0.00000
    321       3.2036      0.00000
    322       3.2051      0.00000
    323       3.2798      0.00000
    324       3.3405      0.00000
    325       3.3709      0.00000
    326       3.4133      0.00000
    327       3.4336      0.00000
    328       3.4742      0.00000
    329       3.4962      0.00000
    330       3.5287      0.00000
    331       3.5502      0.00000
    332       3.6075      0.00000
    333       3.6705      0.00000
    334       3.7312      0.00000
    335       3.7626      0.00000
    336       3.7696      0.00000
    337       3.7821      0.00000
    338       3.8200      0.00000
    339       3.8702      0.00000
    340       3.8749      0.00000
    341       3.9112      0.00000
    342       3.9233      0.00000
    343       3.9449      0.00000
    344       3.9499      0.00000
    345       3.9652      0.00000
    346       4.0465      0.00000
    347       4.1194      0.00000
    348       4.1261      0.00000
    349       4.1526      0.00000
    350       4.2090      0.00000
    351       4.2195      0.00000
    352       4.2610      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1106      2.00000
      2     -32.0427      2.00000
      3     -31.1161      2.00000
      4     -31.1161      2.00000
      5     -30.5092      2.00000
      6     -30.2488      2.00000
      7     -30.1060      2.00000
      8     -30.1047      2.00000
      9     -28.7985      2.00000
     10     -28.7898      2.00000
     11     -28.0359      2.00000
     12     -28.0312      2.00000
     13     -26.3433      2.00000
     14     -25.6957      2.00000
     15     -25.6681      2.00000
     16     -25.6631      2.00000
     17     -25.6252      2.00000
     18     -25.4366      2.00000
     19     -25.2099      2.00000
     20     -25.1905      2.00000
     21     -24.7640      2.00000
     22     -24.7497      2.00000
     23     -24.6563      2.00000
     24     -24.6535      2.00000
     25     -24.6526      2.00000
     26     -24.5498      2.00000
     27     -24.5449      2.00000
     28     -24.5438      2.00000
     29     -24.4795      2.00000
     30     -24.3989      2.00000
     31     -24.3914      2.00000
     32     -24.2559      2.00000
     33     -24.2556      2.00000
     34     -24.1838      2.00000
     35     -23.9915      2.00000
     36     -23.9877      2.00000
     37     -23.8026      2.00000
     38     -23.7749      2.00000
     39     -23.7667      2.00000
     40     -23.7547      2.00000
     41     -23.7220      2.00000
     42     -23.4097      2.00000
     43     -23.4073      2.00000
     44     -22.8783      2.00000
     45     -22.8779      2.00000
     46     -22.6049      2.00000
     47     -22.5139      2.00000
     48     -22.5068      2.00000
     49     -22.3227      2.00000
     50     -22.3205      2.00000
     51     -20.6509      2.00000
     52     -20.6508      2.00000
     53     -20.4892      2.00000
     54     -20.4860      2.00000
     55     -20.4541      2.00000
     56     -20.4519      2.00000
     57     -20.3875      2.00000
     58     -20.3856      2.00000
     59     -20.2674      2.00000
     60     -20.2670      2.00000
     61     -20.1494      2.00000
     62     -20.1462      2.00000
     63     -18.5844      2.00000
     64     -17.9519      2.00000
     65     -16.9028      2.00000
     66     -16.8220      2.00000
     67     -16.7248      2.00000
     68     -16.2044      2.00000
     69     -15.9602      2.00000
     70     -15.8826      2.00000
     71     -15.6231      2.00000
     72     -15.5906      2.00000
     73     -15.5636      2.00000
     74     -15.4863      2.00000
     75     -15.3349      2.00000
     76     -15.3266      2.00000
     77     -14.6428      2.00000
     78     -14.6381      2.00000
     79     -14.6060      2.00000
     80     -14.6047      2.00000
     81     -14.5871      2.00000
     82     -14.5829      2.00000
     83     -14.4374      2.00000
     84     -14.3518      2.00000
     85     -14.1468      2.00000
     86     -14.1001      2.00000
     87     -14.0939      2.00000
     88     -13.9980      2.00000
     89     -13.9749      2.00000
     90     -13.9740      2.00000
     91     -13.8063      2.00000
     92     -13.8031      2.00000
     93     -13.7483      2.00000
     94     -13.7067      2.00000
     95     -13.7065      2.00000
     96     -13.6710      2.00000
     97     -13.6359      2.00000
     98     -13.6053      2.00000
     99     -13.5621      2.00000
    100     -13.5613      2.00000
    101     -13.5349      2.00000
    102     -13.4485      2.00000
    103     -13.4257      2.00000
    104     -13.3229      2.00000
    105     -13.1046      2.00000
    106     -13.0524      2.00000
    107     -12.5187      2.00000
    108     -12.2012      2.00000
    109     -12.1748      2.00000
    110     -12.1415      2.00000
    111     -12.1314      2.00000
    112     -12.0912      2.00000
    113     -11.8121      2.00000
    114     -11.7651      2.00000
    115     -11.7533      2.00000
    116     -11.7341      2.00000
    117     -11.5876      2.00000
    118     -11.5305      2.00000
    119     -11.5277      2.00000
    120     -11.3608      2.00000
    121     -11.3397      2.00000
    122     -11.2793      2.00000
    123     -11.2089      2.00000
    124     -10.9997      2.00000
    125     -10.9621      2.00000
    126     -10.8680      2.00000
    127     -10.8206      2.00000
    128     -10.8116      2.00000
    129     -10.7153      2.00000
    130     -10.7135      2.00000
    131     -10.6340      2.00000
    132     -10.6128      2.00000
    133     -10.5807      2.00000
    134     -10.5540      2.00000
    135     -10.5255      2.00000
    136     -10.4217      2.00000
    137     -10.4169      2.00000
    138     -10.3944      2.00000
    139     -10.1343      2.00000
    140     -10.0421      2.00000
    141     -10.0371      2.00000
    142     -10.0242      2.00000
    143      -9.9830      2.00000
    144      -9.8944      2.00000
    145      -9.4744      2.00000
    146      -9.4498      2.00000
    147      -9.4172      2.00000
    148      -9.3784      2.00000
    149      -9.1366      2.00000
    150      -9.1297      2.00000
    151      -8.8641      2.00000
    152      -8.8324      2.00000
    153      -8.6565      2.00000
    154      -8.6145      2.00000
    155      -8.5782      2.00000
    156      -8.5411      2.00000
    157      -8.4868      2.00000
    158      -8.4863      2.00000
    159      -8.3851      2.00000
    160      -8.3362      2.00000
    161      -8.2749      2.00000
    162      -8.2084      2.00000
    163      -8.1746      2.00000
    164      -8.1569      2.00000
    165      -8.1304      2.00000
    166      -8.0518      2.00000
    167      -8.0489      2.00000
    168      -7.9756      2.00000
    169      -7.9327      2.00000
    170      -7.9136      2.00000
    171      -7.9058      2.00000
    172      -7.8745      2.00000
    173      -7.8502      2.00000
    174      -7.8117      2.00000
    175      -7.8095      2.00000
    176      -7.7807      2.00000
    177      -7.7394      2.00000
    178      -7.7099      2.00000
    179      -7.6540      2.00000
    180      -7.6123      2.00000
    181      -7.6016      2.00000
    182      -7.5667      2.00000
    183      -7.5177      2.00000
    184      -7.4506      2.00000
    185      -7.4298      2.00000
    186      -7.3874      2.00000
    187      -7.3866      2.00000
    188      -7.3120      2.00000
    189      -7.3064      2.00000
    190      -7.2926      2.00000
    191      -7.2873      2.00000
    192      -7.2561      2.00000
    193      -7.2540      2.00000
    194      -7.2047      2.00000
    195      -7.1181      2.00000
    196      -7.0497      2.00000
    197      -7.0356      2.00000
    198      -7.0305      2.00000
    199      -6.9978      2.00000
    200      -6.8678      2.00000
    201      -6.7874      2.00000
    202      -6.6863      2.00000
    203      -6.6569      2.00000
    204      -6.5571      2.00000
    205      -6.5402      2.00000
    206      -6.4593      2.00000
    207      -6.4141      2.00000
    208      -6.3703      2.00000
    209      -6.3185      2.00000
    210      -6.2998      2.00000
    211      -6.2432      2.00000
    212      -6.2156      2.00000
    213      -6.0663      2.00000
    214      -5.9853      2.00000
    215      -5.9559      2.00000
    216      -5.9137      2.00000
    217      -5.9020      2.00000
    218      -5.7766      2.00000
    219      -5.7614      2.00000
    220      -5.6637      2.00000
    221      -5.6301      2.00000
    222      -5.5601      2.00000
    223      -5.5355      2.00000
    224      -5.4929      2.00000
    225      -5.4357      2.00000
    226      -5.3075      2.00000
    227      -5.2785      2.00000
    228      -5.2037      2.00000
    229      -5.1669      2.00000
    230      -5.0640      2.00000
    231      -5.0521      2.00000
    232      -5.0442      2.00000
    233      -5.0013      2.00000
    234      -4.9575      2.00000
    235      -4.9366      2.00000
    236      -4.9176      2.00000
    237      -4.8652      2.00000
    238      -4.8587      2.00000
    239      -4.7952      2.00000
    240      -4.6683      2.00000
    241      -4.5548      2.00000
    242      -4.5328      2.00000
    243      -4.5302      2.00000
    244      -4.4691      2.00000
    245      -4.4154      2.00000
    246      -4.3691      2.00000
    247      -4.3627      2.00000
    248      -4.3491      2.00000
    249      -4.3049      2.00000
    250      -4.2872      2.00000
    251      -4.2296      2.00000
    252      -4.2074      2.00000
    253      -4.1966      2.00000
    254      -4.1549      2.00000
    255      -4.1487      2.00000
    256      -4.1288      2.00000
    257      -4.1020      2.00000
    258      -4.0702      2.00000
    259      -4.0350      2.00000
    260      -4.0228      2.00000
    261      -4.0092      2.00000
    262      -3.9812      2.00000
    263      -3.8904      2.00000
    264      -3.8469      2.00000
    265      -3.8441      2.00000
    266      -3.8012      2.00000
    267      -3.7645      2.00000
    268      -3.6534      2.00000
    269      -2.5545      2.00000
    270      -2.5029      2.00000
    271      -2.3848      2.00000
    272      -2.3738      2.00000
    273      -2.2902      2.00000
    274      -2.2802      2.00000
    275      -2.2503      2.00000
    276      -2.2338      1.99999
    277      -2.1744      1.99361
    278      -2.1541      1.96869
    279      -2.1184      1.74735
    280      -2.0965      1.39846
    281      -1.9806      0.00589
    282      -0.8618      0.00000
    283      -0.5768      0.00000
    284      -0.2157      0.00000
    285      -0.1859      0.00000
    286       0.1284      0.00000
    287       0.7790      0.00000
    288       0.9257      0.00000
    289       0.9871      0.00000
    290       1.1161      0.00000
    291       1.2263      0.00000
    292       1.2846      0.00000
    293       1.5770      0.00000
    294       1.6039      0.00000
    295       1.7706      0.00000
    296       1.8197      0.00000
    297       1.8641      0.00000
    298       2.0093      0.00000
    299       2.0100      0.00000
    300       2.1078      0.00000
    301       2.2692      0.00000
    302       2.3233      0.00000
    303       2.3860      0.00000
    304       2.4436      0.00000
    305       2.4788      0.00000
    306       2.5909      0.00000
    307       2.6252      0.00000
    308       2.6816      0.00000
    309       2.6885      0.00000
    310       2.7687      0.00000
    311       2.7851      0.00000
    312       2.8086      0.00000
    313       2.8357      0.00000
    314       2.9089      0.00000
    315       2.9578      0.00000
    316       2.9932      0.00000
    317       3.0190      0.00000
    318       3.0681      0.00000
    319       3.1177      0.00000
    320       3.1645      0.00000
    321       3.2044      0.00000
    322       3.2296      0.00000
    323       3.2639      0.00000
    324       3.3078      0.00000
    325       3.3480      0.00000
    326       3.3855      0.00000
    327       3.3888      0.00000
    328       3.4637      0.00000
    329       3.4782      0.00000
    330       3.4798      0.00000
    331       3.5539      0.00000
    332       3.5633      0.00000
    333       3.6051      0.00000
    334       3.6059      0.00000
    335       3.6237      0.00000
    336       3.7210      0.00000
    337       3.7283      0.00000
    338       3.7399      0.00000
    339       3.8196      0.00000
    340       3.8727      0.00000
    341       3.8947      0.00000
    342       3.9454      0.00000
    343       3.9793      0.00000
    344       4.0042      0.00000
    345       4.0134      0.00000
    346       4.0245      0.00000
    347       4.0759      0.00000
    348       4.0884      0.00000
    349       4.1348      0.00000
    350       4.1549      0.00000
    351       4.2095      0.00000
    352       4.2470      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.639  -0.337   0.000  -0.002   0.004   0.000  -0.002   0.003
 -0.337  -1.837   0.000  -0.002   0.005   0.000  -0.002   0.004
  0.000   0.000 -17.312  -0.000  -0.000 -17.045  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.328  -0.005  -0.000 -17.061  -0.004
  0.004   0.005  -0.000  -0.005 -17.332  -0.000  -0.004 -17.065
  0.000   0.000 -17.045  -0.000  -0.000 -16.776  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.061  -0.004  -0.000 -16.792  -0.004
  0.003   0.004  -0.000  -0.004 -17.065  -0.000  -0.004 -16.795
 -0.000  -0.000   0.004  -0.000   0.000   0.004  -0.000   0.000
 -0.000  -0.000  -0.003   0.000  -0.000  -0.002   0.000  -0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.002
 -0.004  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.002
 -0.008  -0.002  -0.000   0.000   0.005  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.040   0.067   0.000   0.041  -0.068   0.000   0.000   0.002   0.003   0.006
 -0.006   0.195   0.000   0.058  -0.146   0.000  -0.037   0.107   0.000   0.000  -0.008  -0.014  -0.017
  0.000   0.000   3.998   0.000   0.000  -1.863   0.000   0.000  -0.062   0.062   0.000   0.000   0.000
 -0.040   0.058   0.000   2.766  -0.502   0.000  -0.823   0.443   0.000   0.000  -0.006  -0.014  -0.040
  0.067  -0.146   0.000  -0.502   2.520   0.000   0.443  -0.619   0.000   0.000   0.026  -0.014   0.004
  0.000   0.000  -1.863   0.000   0.000   1.744   0.000   0.000   0.050  -0.051   0.000   0.000   0.000
  0.041  -0.037   0.000  -0.823   0.443   0.000   0.889  -0.386   0.000   0.000   0.011   0.007   0.035
 -0.068   0.107   0.000   0.443  -0.619   0.000  -0.386   0.725   0.000   0.000  -0.019   0.015  -0.010
  0.000   0.000  -0.062   0.000   0.000   0.050   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.062   0.000   0.000  -0.051   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000  -0.006   0.026   0.000   0.011  -0.019   0.000   0.000   0.002  -0.001   0.001
  0.003  -0.014   0.000  -0.014  -0.014   0.000   0.007   0.015   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.017   0.000  -0.040   0.004   0.000   0.035  -0.010   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196208
  Edisp (eV):   -8.22914

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89296.23130 87713.25600-99768.85590     0.00000     0.00000    50.50505
  Hartree 98359.06893 97506.67147-86325.48700     0.00000    -0.00000   115.74495
  E(xc)   -2500.85825 -2505.14622 -2505.58636    -0.00000     0.00000    -0.07033
  Local  ************************178361.75081    -0.00000     0.00000  -178.84881
  n-local  -661.90278  -677.33337  -678.58396    -0.00000    -0.00000    -4.05559
  augment   149.35775   160.01489   162.62075    -0.00000     0.00000    -0.46345
  Kinetic 10096.17230 10295.83750 10287.80225    -0.00000    -0.00000    16.92800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.57208    -9.32866    -6.88535     0.00000     0.00000     0.17217
  -------------------------------------------------------------------------------------
  Total      -2.75020     3.65594    -4.57685     0.00000     0.00000    -0.08802
  in kB      -1.19590     1.58976    -1.99021     0.00000     0.00000    -0.03827
  external pressure =       -0.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.148E+03 -.453E-12 0.833E+03   -.146E+03 -.436E-14 -.834E+03   -.167E+01 0.000E+00 0.930E+00   -.563E-01 0.235E-13 0.610E-01
   -.147E+03 0.113E-11 -.383E+02   0.147E+03 -.263E-13 0.349E+02   0.226E+00 0.000E+00 0.316E+01   -.235E-01 0.132E-11 0.112E+00
   0.593E+02 -.464E+02 0.145E+03   -.595E+02 0.461E+02 -.148E+03   0.644E-01 0.248E+00 0.316E+01   -.167E-01 0.247E-01 0.324E-01
   0.593E+02 0.464E+02 0.145E+03   -.595E+02 -.461E+02 -.148E+03   0.644E-01 -.248E+00 0.316E+01   -.167E-01 -.247E-01 0.324E-01
   -.103E+03 0.276E-12 0.375E+02   0.103E+03 -.578E-14 -.384E+02   -.307E+00 0.000E+00 0.102E+01   0.230E-01 -.119E-11 0.329E-01
   0.159E+03 0.174E-11 0.108E+04   -.155E+03 -.298E-13 -.108E+04   -.326E+01 0.000E+00 0.513E+00   0.784E-03 0.334E-12 -.177E-01
   -.730E+02 -.103E+03 0.898E+03   0.736E+02 0.103E+03 -.900E+03   -.647E+00 0.876E-01 0.159E+01   0.744E-01 -.386E-01 0.260E-01
   -.730E+02 0.103E+03 0.898E+03   0.736E+02 -.103E+03 -.900E+03   -.647E+00 -.876E-01 0.159E+01   0.744E-01 0.386E-01 0.260E-01
   0.242E+01 -.108E+02 0.865E+02   -.269E+01 0.108E+02 -.884E+02   0.223E+00 0.190E-01 0.173E+01   0.188E-02 0.124E-01 0.187E-01
   0.242E+01 0.108E+02 0.865E+02   -.269E+01 -.108E+02 -.884E+02   0.223E+00 -.190E-01 0.173E+01   0.188E-02 -.124E-01 0.187E-01
   0.815E+01 0.372E+01 -.208E+03   -.922E+01 -.300E+01 0.207E+03   0.109E+01 -.651E+00 0.704E+00   0.409E-02 -.146E-01 0.160E-01
   0.815E+01 -.372E+01 -.208E+03   -.922E+01 0.300E+01 0.207E+03   0.109E+01 0.651E+00 0.704E+00   0.409E-02 0.146E-01 0.160E-01
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   -.505E+02 -.503E+02 -.159E+03   0.561E+02 0.553E+02 0.161E+03   -.565E+01 -.498E+01 -.164E+01   0.713E-02 0.155E-01 0.161E-02
   -.243E+02 0.784E+02 0.719E+02   0.276E+02 -.856E+02 -.729E+02   -.324E+01 0.717E+01 0.921E+00   0.329E-03 -.571E-02 0.290E-02
   -.243E+02 -.784E+02 0.719E+02   0.276E+02 0.856E+02 -.729E+02   -.324E+01 -.717E+01 0.921E+00   0.329E-03 0.571E-02 0.290E-02
   0.228E+02 0.807E+01 0.126E+03   -.274E+02 -.762E+01 -.131E+03   0.450E+01 -.417E+00 0.554E+01   -.554E-02 -.684E-02 0.823E-03
   0.228E+02 -.807E+01 0.126E+03   -.274E+02 0.762E+01 -.131E+03   0.450E+01 0.417E+00 0.554E+01   -.554E-02 0.684E-02 0.823E-03
   0.111E+02 0.152E-12 -.337E+02   -.124E+02 -.666E-15 0.377E+02   0.137E+01 0.000E+00 -.423E+01   0.103E-02 -.186E-12 0.420E-02
   0.731E+02 -.543E-12 -.145E+02   -.801E+02 -.264E-14 0.110E+02   0.698E+01 0.000E+00 0.351E+01   -.208E-02 -.236E-13 0.374E-02
 -----------------------------------------------------------------------------------------------
   0.668E+02 0.158E-10 -.225E+03   0.341E-12 -.206E-12 0.273E-11   -.669E+02 0.000E+00 0.222E+03   0.455E-01 -.443E-11 0.327E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.13572      8.02780      1.32128         0.176080      0.000000     -0.041288
      4.73063      8.02780      5.52424        -0.046677      0.000000     -0.054012
      5.40629     13.05453      4.08320        -0.064834      0.021933      0.120326
      5.40629      3.00107      4.08320        -0.064834     -0.021933      0.120326
      0.88318      0.00000      5.05408         0.087455      0.000000      0.138515
      2.70469      0.00000      0.21938        -0.055822      0.000000      0.007574
      2.78676      5.51707      1.32639        -0.039351     -0.008233     -0.013015
      2.78676     10.53853      1.32639        -0.039351      0.008233     -0.013015
      9.39796     11.93140      2.97952        -0.019849      0.038445     -0.075949
      9.39796      4.12420      2.97952        -0.019849     -0.038445     -0.075949
      1.17217     11.88174      8.62379        -0.029621      0.019436     -0.030231
      1.17217      4.17386      8.62379        -0.029621     -0.019436     -0.030231
      7.88914      0.00000      9.00878        -0.209173      0.000000      0.015463
      3.25618      8.02780      9.24440        -0.047040      0.000000     -0.025025
      5.59617     12.36433      8.24110         0.121024      0.051830     -0.174191
      5.59617      3.69127      8.24110         0.121024     -0.051830     -0.174191
      8.40258     13.28859      7.27601         0.162644     -0.099348     -0.114329
      8.40258      2.76701      7.27601         0.162644      0.099348     -0.114329
      3.56137     10.80817      7.70822        -0.143052      0.031335     -0.153948
      3.56137      5.24743      7.70822        -0.143052     -0.031335     -0.153948
      9.18815      5.41305      0.62271        -0.014626     -0.151386     -0.243547
      9.18815     10.64255      0.62271        -0.014626      0.151386     -0.243547
      4.70847      2.84858      0.85665         0.196583      0.002540     -0.241624
      4.70847     13.20702      0.85665         0.196583     -0.002540     -0.241624
      1.52644      8.02780      5.32986        -0.083991      0.000000      0.026562
      8.12264      8.02780      9.88135         0.102252      0.000000     -0.061222
      3.19659     14.19475      6.57365         0.054020     -0.024193      0.012526
      3.19659      1.86085      6.57365         0.054020      0.024193      0.012526
      6.79823      0.00000      4.78714         0.023297      0.000000      0.154573
      0.03038      0.00000      2.09790         0.122692      0.000000      0.287737
      5.50053      6.07989      3.42523        -0.005329      0.012025      0.068840
      5.50053      9.97571      3.42523        -0.005329     -0.012025      0.068840
      3.61076     11.59775      8.99827         0.067878      0.116966     -0.081776
      3.61076      4.45785      8.99827         0.067878     -0.116966     -0.081776
      8.89188     12.09116      8.05575         0.070568     -0.001754      0.007082
      8.89188      3.96444      8.05575         0.070568      0.001754      0.007082
      6.94775     13.12169      7.05112        -0.168140      0.057185     -0.048668
      6.94775      2.93391      7.05112        -0.168140     -0.057185     -0.048668
      8.57958     14.47516      8.23449         0.111072     -0.050373     -0.035845
      8.57958      1.58044      8.23449         0.111072      0.050373     -0.035845
      3.96019      9.39674      8.00966         0.020020     -0.120676     -0.020148
      3.96019      6.65886      8.00966         0.020020      0.120676     -0.020148
      2.17052     10.87414      7.20069         0.039354     -0.061001     -0.022102
      2.17052      5.18146      7.20069         0.039354      0.061001     -0.022102
      9.16336     13.52209      6.07489         0.016432      0.072787      0.086176
      9.16336      2.53351      6.07489         0.016432     -0.072787      0.086176
      4.57659     11.36104      6.79339        -0.100417     -0.132258     -0.105155
      4.57659      4.69456      6.79339        -0.100417      0.132258     -0.105155
      1.42978      8.02780      8.36143        -0.042012      0.000000      0.100556
      8.15911     10.92513      4.47602         0.017406     -0.038727     -0.062300
      8.15911      5.13047      4.47602         0.017406      0.038727     -0.062300
      1.57692     13.82163      8.90334        -0.041579      0.029999      0.061144
      1.57692      2.23397      8.90334        -0.041579     -0.029999      0.061144
      6.35953     10.60649      9.02127         0.016754     -0.020065      0.040621
      6.35953      5.44911      9.02127         0.016754      0.020065      0.040621
      1.36451     10.98349      4.15686         0.017808     -0.118728      0.045710
      1.36451      5.07211      4.15686         0.017808      0.118728      0.045710
      3.08482      8.02780      2.32370        -0.095851      0.000000      0.061416
      4.79463      4.24152      0.36736        -0.025259     -0.210491      0.096642
      4.79463     11.81408      0.36736        -0.025259      0.210491      0.096642
      9.32601      3.92997      0.92130         0.034643      0.076838     -0.015433
      9.32601     12.12563      0.92130         0.034643     -0.076838     -0.015433
      0.67450      5.85913     -0.25470         0.148328      0.033886     -0.001437
      0.67450     10.19647     -0.25470         0.148328     -0.033886     -0.001437
      7.87569      5.75431      0.07325        -0.142904      0.023209      0.006088
      7.87569     10.30129      0.07325        -0.142904     -0.023209      0.006088
      4.30140      1.93809     -0.23357        -0.015692      0.101141      0.225087
      4.30140     14.11751     -0.23357        -0.015692     -0.101141      0.225087
      6.02175      2.41340      1.42782        -0.311235      0.001616      0.033667
      6.02175     13.64220      1.42782        -0.311235     -0.001616      0.033667
      9.34245      6.01933      2.02675         0.070741      0.127702      0.259099
      9.34245     10.03627      2.02675         0.070741     -0.127702      0.259099
      3.68883      2.76843      2.00594        -0.006102      0.066848     -0.045756
      3.68883     13.28717      2.00594        -0.006102     -0.066848     -0.045756
      5.00739      8.02780     10.45892        -0.008640      0.000000     -0.026475
      6.30336      0.00000     10.09693        -0.229238      0.000000      0.015752
     -0.43658      0.00000     10.63797         0.294351      0.000000      0.005564
      1.31502      2.64198      3.16996        -0.119128     -0.220239     -0.042468
      1.31502     13.41362      3.16996        -0.119128      0.220239     -0.042468
      5.98644     13.41194      9.88571        -0.110270      0.002487      0.030944
      5.98644      2.64366      9.88571        -0.110270     -0.002487      0.030944
      0.82925     10.59720     10.15170         0.089155      0.143108     -0.006568
      0.82925      5.45840     10.15170         0.089155     -0.143108     -0.006568
      8.00321      2.56551      3.03713         0.163446      0.107540      0.204979
      8.00321     13.49009      3.03713         0.163446     -0.107540      0.204979
      5.47782      0.00000      7.42631         0.146833      0.000000      0.161942
      1.41717      8.02780      7.34793        -0.019643      0.000000     -0.125174
      0.50285      8.02780      8.68651        -0.022588      0.000000      0.045176
      7.32251     10.55669      4.04744         0.019989      0.082839      0.080140
      7.32251      5.49891      4.04744         0.019989     -0.082839      0.080140
      8.71186     10.13364      4.61943        -0.055226      0.038229     -0.033888
      8.71186      5.92196      4.61943        -0.055226     -0.038229     -0.033888
      2.20890     14.05119      8.09837         0.001883      0.035099      0.109952
      2.20890      2.00441      8.09837         0.001883     -0.035099      0.109952
      0.72005     14.26317      8.67925        -0.054948      0.055048      0.028619
      0.72005      1.79243      8.67925        -0.054948     -0.055048      0.028619
      7.23834     10.17142      8.99623        -0.104278      0.143097     -0.047108
      7.23834      5.88418      8.99623        -0.104278     -0.143097     -0.047108
      5.70208      9.88537      8.91399         0.077242      0.030032      0.036695
      5.70208      6.17023      8.91399         0.077242     -0.030032      0.036695
      1.36400     10.02582      4.40594         0.029052      0.114484      0.024144
      1.36400      6.02978      4.40594         0.029052     -0.114484      0.024144
      1.60842     11.47301      4.96376         0.097165     -0.012437     -0.075461
      1.60842      4.58259      4.96376         0.097165      0.012437     -0.075461
      2.55529      8.02780      3.14741        -0.007094      0.000000     -0.051580
      4.01881      8.02780      2.61756         0.008752      0.000000      0.097494
      4.87413      8.02780     11.42667        -0.006732      0.000000     -0.065360
      6.00442      8.02780     10.30617        -0.081437      0.000000      0.002311
      5.29868      0.00000      8.38220         0.115124      0.000000     -0.031835
     -0.65709      0.00000     11.58596         0.040653      0.000000     -0.171366
      5.35989      0.00000     10.31379         0.062202      0.000000      0.191145
      0.53791      0.00000     10.54252        -0.259584      0.000000      0.104915
      2.16826      2.78144      2.64815         0.071168     -0.092268      0.064246
      2.16826     13.27416      2.64815         0.071168      0.092268      0.064246
      0.97261      1.77527      2.82601        -0.028229      0.184391     -0.207519
      0.97261     14.28033      2.82601        -0.028229     -0.184391     -0.207519
      5.73286     13.10313     10.77137         0.024710      0.043069     -0.095063
      5.73286      2.95247     10.77137         0.024710     -0.043069     -0.095063
      6.14951     14.40356      9.91683         0.024228      0.011773      0.267102
      6.14951      1.65204      9.91683         0.024228     -0.011773      0.267102
     -0.00801     10.09166     10.23643        -0.071193     -0.150576     -0.052892
     -0.00801      5.96394     10.23643        -0.071193      0.150576     -0.052892
      1.54449      9.94329     10.35357        -0.031079     -0.026809      0.120229
      1.54449      6.11231     10.35357        -0.031079      0.026809      0.120229
      8.40835      1.67635      2.91679         0.040212      0.025058     -0.093857
      8.40835     14.37925      2.91679         0.040212     -0.025058     -0.093857
      7.36427      2.61404      2.25902        -0.156668      0.057139     -0.174131
      7.36427     13.44156      2.25902        -0.156668     -0.057139     -0.174131
      6.38739      0.00000      6.04731         0.090401      0.000000     -0.218536
      4.58256      0.00000      6.99754         0.056397      0.000000      0.023878
 -----------------------------------------------------------------------------------
    total drift:                               -0.006243      0.000000      0.022137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.8410885784 eV

  energy  without entropy=     -667.7909643012  energy(sigma->0) =     -667.81602644
 
 d Force = 0.5838433E-01[ 0.448E-01, 0.720E-01]  d Energy = 0.5823060E-01 0.154E-03
 d Force =-0.1522501E+02[-0.150E+02,-0.154E+02]  d Ewald  =-0.1522489E+02-0.119E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.058231  1 .order   -0.058384   -0.072016   -0.044753
  (g-gl).g = 0.343E+00      g.g   = 0.337E+00  gl.gl    = 0.273E+00
 g(Force)  = 0.337E+00   g(Stress)= 0.000E+00 ortho     =-0.122E-02
 gamma     =   1.25755
 trial     =   0.21494
 opt step  =   0.56777  (harmonic =   0.56777) maximal distance =0.04753964
 next E    =  -667.877973   (d E  =  -0.09512)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5059944E-01  (-0.4304862E+01)
 number of electron     559.9999857 magnetization 
 augmentation part       34.6723093 magnetization 

  free energy =  -0.659561508738E+03  energy without entropy=  -0.659511178782E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1354789E+00  (-0.1461187E+00)
 number of electron     559.9999859 magnetization 
 augmentation part       34.5032209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4934
  0.4934

  free energy =  -0.659696987627E+03  energy without entropy=  -0.659623017796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8572586E-01  (-0.1350374E+00)
 number of electron     559.9999855 magnetization 
 augmentation part       34.8467400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5272
  0.8968  0.1576

  free energy =  -0.659782713490E+03  energy without entropy=  -0.659781238326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1285407E+00  (-0.2695817E-02)
 number of electron     559.9999857 magnetization 
 augmentation part       34.6822631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7224
  1.0004  1.0004  0.1663

  free energy =  -0.659654172792E+03  energy without entropy=  -0.659604991707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2554135E-01  (-0.3539234E-01)
 number of electron     559.9999856 magnetization 
 augmentation part       34.6168938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6732
  1.4026  1.0061  0.1621  0.1222

  free energy =  -0.659679714143E+03  energy without entropy=  -0.659631143754E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2795102E-01  (-0.1863546E-01)
 number of electron     559.9999858 magnetization 
 augmentation part       34.6221304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8318
  1.9909  0.9437  0.9437  0.1656  0.1149

  free energy =  -0.659651763122E+03  energy without entropy=  -0.659601922495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7878583E-03  (-0.8485863E-03)
 number of electron     559.9999858 magnetization 
 augmentation part       34.6221304 magnetization 

  free energy =  -0.659650975264E+03  energy without entropy=  -0.659600690104E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5121       2 -39.2950       3 -38.3777       4 -38.3777       5 -39.4327
       6 -37.8287       7 -37.3556       8 -37.3556       9 -41.9369      10 -41.9369
      11 -44.6331      12 -44.6331      13 -44.8194      14 -44.8239      15 -44.6497
      16 -44.6497      17 -99.6357      18 -99.6357      19-100.2460      20-100.2460
      21 -96.1584      22 -96.1584      23 -96.2522      24 -96.2522      25 -97.2973
      26 -98.5072      27 -97.1387      28 -97.1387      29 -98.4869      30 -96.5505
      31 -96.0863      32 -96.0863      33 -79.7589      34 -79.7589      35 -79.2823
      36 -79.2823      37 -79.3486      38 -79.3486      39 -79.6175      40 -79.6175
      41 -80.0764      42 -80.0764      43 -79.9045      44 -79.9045      45 -78.8098
      46 -78.8098      47 -79.6874      48 -79.6874      49 -80.0515      50 -78.2149
      51 -78.2149      52 -79.7955      53 -79.7955      54 -80.5718      55 -80.5718
      56 -78.6980      57 -78.6980      58 -77.8597      59 -75.8186      60 -75.8186
      61 -76.0376      62 -76.0376      63 -75.8112      64 -75.8112      65 -75.8017
      66 -75.8017      67 -75.8774      68 -75.8774      69 -76.0149      70 -76.0149
      71 -75.9560      72 -75.9560      73 -76.1120      74 -76.1120      75 -80.9699
      76 -79.7493      77 -81.7365      78 -77.8273      79 -77.8273      80 -80.9720
      81 -80.9720      82 -81.1062      83 -81.1062      84 -77.6928      85 -77.6928
      86 -79.3731      87 -42.7256      88 -43.5841      89 -41.2035      90 -41.2035
      91 -42.2657      92 -42.2657      93 -42.1519      94 -42.1519      95 -43.4837
      96 -43.4837      97 -44.0999      98 -44.0999      99 -44.2251     100 -44.2251
     101 -42.1276     102 -42.1276     103 -42.5663     104 -42.5663     105 -41.7917
     106 -41.7106     107 -44.6879     108 -43.9037     109 -43.6350     110 -45.6338
     111 -44.5993     112 -45.5201     113 -40.7107     114 -40.7107     115 -41.4918
     116 -41.4918     117 -44.9802     118 -44.9802     119 -43.9554     120 -43.9554
     121 -44.4948     122 -44.4948     123 -44.4510     124 -44.4510     125 -41.4280
     126 -41.4280     127 -40.6129     128 -40.6129     129 -41.7303     130 -42.5420
 
 
 
 E-fermi :  -2.0916     XC(G=0):  -4.1886     alpha+bet : -3.1975

 Fermi energy:        -2.0915892735

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1312      2.00000
      2     -32.0221      2.00000
      3     -31.0966      2.00000
      4     -31.0965      2.00000
      5     -30.5470      2.00000
      6     -30.2241      2.00000
      7     -30.0955      2.00000
      8     -30.0942      2.00000
      9     -28.8032      2.00000
     10     -28.7945      2.00000
     11     -28.0391      2.00000
     12     -28.0344      2.00000
     13     -26.4065      2.00000
     14     -25.6535      2.00000
     15     -25.6484      2.00000
     16     -25.6335      2.00000
     17     -25.5582      2.00000
     18     -25.4635      2.00000
     19     -25.2239      2.00000
     20     -25.2064      2.00000
     21     -24.7740      2.00000
     22     -24.7624      2.00000
     23     -24.6625      2.00000
     24     -24.6398      2.00000
     25     -24.6390      2.00000
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    257      -4.1063      2.00000
    258      -4.0713      2.00000
    259      -4.0445      2.00000
    260      -4.0299      2.00000
    261      -4.0122      2.00000
    262      -3.9682      2.00000
    263      -3.8688      2.00000
    264      -3.8327      2.00000
    265      -3.8183      2.00000
    266      -3.7820      2.00000
    267      -3.7405      2.00000
    268      -3.6345      2.00000
    269      -2.5504      2.00000
    270      -2.4968      2.00000
    271      -2.4016      2.00000
    272      -2.3902      2.00000
    273      -2.3125      2.00000
    274      -2.3031      2.00000
    275      -2.2299      1.99991
    276      -2.2135      1.99944
    277      -2.1880      1.99361
    278      -2.1668      1.96657
    279      -2.1305      1.72855
    280      -2.1094      1.38522
    281      -1.9962      0.00698
    282      -0.8320      0.00000
    283      -0.5245      0.00000
    284      -0.2237      0.00000
    285      -0.1903      0.00000
    286       0.1426      0.00000
    287       0.7780      0.00000
    288       0.9396      0.00000
    289       1.0054      0.00000
    290       1.1400      0.00000
    291       1.2350      0.00000
    292       1.3120      0.00000
    293       1.5780      0.00000
    294       1.6147      0.00000
    295       1.7881      0.00000
    296       1.8270      0.00000
    297       1.9157      0.00000
    298       2.0158      0.00000
    299       2.0386      0.00000
    300       2.1111      0.00000
    301       2.2712      0.00000
    302       2.3467      0.00000
    303       2.4046      0.00000
    304       2.4597      0.00000
    305       2.5001      0.00000
    306       2.5901      0.00000
    307       2.6468      0.00000
    308       2.6838      0.00000
    309       2.7143      0.00000
    310       2.7895      0.00000
    311       2.7961      0.00000
    312       2.8133      0.00000
    313       2.8547      0.00000
    314       2.9217      0.00000
    315       2.9706      0.00000
    316       3.0073      0.00000
    317       3.0352      0.00000
    318       3.0801      0.00000
    319       3.1322      0.00000
    320       3.1678      0.00000
    321       3.2067      0.00000
    322       3.2427      0.00000
    323       3.2804      0.00000
    324       3.3308      0.00000
    325       3.3565      0.00000
    326       3.3957      0.00000
    327       3.4152      0.00000
    328       3.4674      0.00000
    329       3.4907      0.00000
    330       3.4959      0.00000
    331       3.5742      0.00000
    332       3.5769      0.00000
    333       3.5995      0.00000
    334       3.6316      0.00000
    335       3.6462      0.00000
    336       3.7294      0.00000
    337       3.7500      0.00000
    338       3.7548      0.00000
    339       3.8257      0.00000
    340       3.8836      0.00000
    341       3.9024      0.00000
    342       3.9437      0.00000
    343       3.9850      0.00000
    344       4.0124      0.00000
    345       4.0302      0.00000
    346       4.0333      0.00000
    347       4.0915      0.00000
    348       4.1137      0.00000
    349       4.1407      0.00000
    350       4.1747      0.00000
    351       4.2057      0.00000
    352       4.2691      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.640  -0.332   0.000  -0.002   0.004   0.000  -0.002   0.004
 -0.332  -1.841   0.000  -0.002   0.005   0.000  -0.002   0.005
  0.000   0.000 -17.305  -0.000  -0.000 -17.039  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.322  -0.005  -0.000 -17.055  -0.004
  0.004   0.005  -0.000  -0.005 -17.325  -0.000  -0.004 -17.059
  0.000   0.000 -17.039  -0.000  -0.000 -16.770  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.055  -0.004  -0.000 -16.786  -0.004
  0.004   0.005  -0.000  -0.004 -17.059  -0.000  -0.004 -16.789
 -0.000  -0.000   0.004   0.000   0.000   0.004   0.000   0.000
 -0.000  -0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.003
 -0.004  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.008  -0.002  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.040   0.069   0.000   0.041  -0.070   0.000   0.000   0.002   0.003   0.006
 -0.006   0.194   0.000   0.057  -0.148   0.000  -0.037   0.108   0.000   0.000  -0.008  -0.014  -0.017
  0.000   0.000   3.996   0.000   0.000  -1.860   0.000   0.000  -0.063   0.062   0.000   0.000   0.000
 -0.040   0.057   0.000   2.760  -0.493   0.000  -0.818   0.435   0.000   0.000  -0.006  -0.015  -0.040
  0.069  -0.148   0.000  -0.493   2.527   0.000   0.435  -0.624   0.000   0.000   0.026  -0.014   0.003
  0.000   0.000  -1.860   0.000   0.000   1.741   0.000   0.000   0.050  -0.051   0.000   0.000   0.000
  0.041  -0.037   0.000  -0.818   0.435   0.000   0.885  -0.378   0.000   0.000   0.010   0.007   0.035
 -0.070   0.108   0.000   0.435  -0.624   0.000  -0.378   0.728   0.000   0.000  -0.019   0.016  -0.010
  0.000   0.000  -0.063   0.000   0.000   0.050   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.062   0.000   0.000  -0.051   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000  -0.006   0.026   0.000   0.010  -0.019   0.000   0.000   0.002  -0.001   0.001
  0.003  -0.014   0.000  -0.015  -0.014   0.000   0.007   0.016   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.017   0.000  -0.040   0.003   0.000   0.035  -0.010   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196255
  Edisp (eV):   -8.22553

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89307.71565 87758.28563-99801.34472    -0.00000    -0.00000    41.52376
  Hartree 98379.08839 97543.24318-86356.67416     0.00000    -0.00000   115.71970
  E(xc)   -2501.06502 -2505.33826 -2505.86392     0.00000     0.00000    -0.11070
  Local  ************************178424.86770     0.00000     0.00000  -171.49260
  n-local  -661.98611  -676.96822  -678.75799    -0.00000     0.00000    -4.63324
  augment   149.37602   159.96209   162.64071    -0.00000    -0.00000    -0.42542
  Kinetic 10097.20620 10294.53443 10289.65562    -0.00000    -0.00000    19.16948
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.57579    -9.31475    -6.88004    -0.00000     0.00000     0.17993
  -------------------------------------------------------------------------------------
  Total      -2.92653     3.53315    -3.70888     0.00000     0.00000    -0.06909
  in kB      -1.27258     1.53636    -1.61278     0.00000     0.00000    -0.03004
  external pressure =       -0.45 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.148E+03 -.122E-11 0.832E+03   -.147E+03 0.178E-11 -.832E+03   -.173E+01 0.000E+00 0.911E+00   0.213E+00 0.488E-12 -.284E+00
   -.147E+03 -.113E-12 -.375E+02   0.147E+03 0.613E-12 0.344E+02   0.199E+00 0.000E+00 0.316E+01   0.264E-02 -.985E-12 -.162E+00
   0.580E+02 -.461E+02 0.144E+03   -.581E+02 0.459E+02 -.147E+03   0.604E-01 0.253E+00 0.320E+01   0.702E-02 -.311E-01 -.695E-01
   0.580E+02 0.461E+02 0.144E+03   -.581E+02 -.459E+02 -.147E+03   0.604E-01 -.253E+00 0.320E+01   0.702E-02 0.311E-01 -.695E-01
   -.103E+03 -.871E-12 0.371E+02   0.103E+03 -.209E-12 -.379E+02   -.305E+00 0.000E+00 0.102E+01   0.127E-01 0.308E-13 -.106E+00
   0.159E+03 0.108E-11 0.108E+04   -.156E+03 0.393E-11 -.108E+04   -.328E+01 0.000E+00 0.493E+00   -.213E+00 -.655E-12 -.475E-01
   -.747E+02 -.104E+03 0.902E+03   0.756E+02 0.104E+03 -.904E+03   -.593E+00 0.837E-01 0.150E+01   -.268E+00 0.120E+00 -.208E+00
   -.747E+02 0.104E+03 0.902E+03   0.756E+02 -.104E+03 -.904E+03   -.593E+00 -.837E-01 0.150E+01   -.268E+00 -.120E+00 -.208E+00
   0.291E+01 -.107E+02 0.864E+02   -.313E+01 0.107E+02 -.882E+02   0.173E+00 -.778E-01 0.185E+01   -.209E-02 -.220E-01 -.766E-01
   0.291E+01 0.107E+02 0.864E+02   -.313E+01 -.107E+02 -.882E+02   0.173E+00 0.778E-01 0.185E+01   -.209E-02 0.220E-01 -.766E-01
   0.833E+01 0.341E+01 -.208E+03   -.940E+01 -.273E+01 0.208E+03   0.107E+01 -.662E+00 0.654E+00   -.377E-02 0.166E-01 -.180E-01
   0.833E+01 -.341E+01 -.208E+03   -.940E+01 0.273E+01 0.208E+03   0.107E+01 0.662E+00 0.654E+00   -.377E-02 -.166E-01 -.180E-01
   0.322E+01 0.589E-13 -.209E+03   -.249E+01 -.216E-13 0.208E+03   -.921E+00 0.000E+00 0.432E+00   0.409E-02 -.160E-12 -.983E-02
   0.203E+02 0.969E-13 -.274E+03   -.203E+02 0.168E-13 0.272E+03   0.199E-01 0.000E+00 0.220E+01   0.166E-01 0.177E-12 -.272E-01
   0.449E+01 -.213E+02 -.172E+03   -.282E+01 0.205E+02 0.172E+03   -.155E+01 0.850E+00 0.442E+00   0.137E-02 0.250E-02 -.154E-01
   0.449E+01 0.213E+02 -.172E+03   -.282E+01 -.205E+02 0.172E+03   -.155E+01 -.850E+00 0.442E+00   0.137E-02 -.250E-02 -.154E-01
   0.177E+01 0.295E+02 -.325E+03   0.799E+00 -.304E+02 0.318E+03   -.294E+01 0.556E+00 0.752E+01   0.214E-01 0.158E-01 -.723E-01
   0.177E+01 -.295E+02 -.325E+03   0.799E+00 0.304E+02 0.318E+03   -.294E+01 -.556E+00 0.752E+01   0.214E-01 -.158E-01 -.723E-01
   0.178E+02 0.186E+01 -.377E+03   -.174E+02 0.462E+00 0.376E+03   -.673E+00 -.223E+01 0.667E+00   0.198E-01 0.403E-01 -.901E-01
   0.178E+02 -.186E+01 -.377E+03   -.174E+02 -.462E+00 0.376E+03   -.673E+00 0.223E+01 0.667E+00   0.198E-01 -.403E-01 -.901E-01
   0.204E+02 0.706E+01 0.722E+03   -.211E+02 -.561E+01 -.725E+03   0.766E+00 -.126E+01 0.355E+01   -.559E-01 0.824E-01 -.234E+00
   0.204E+02 -.706E+01 0.722E+03   -.211E+02 0.561E+01 -.725E+03   0.766E+00 0.126E+01 0.355E+01   -.559E-01 -.824E-01 -.234E+00
   -.187E+02 0.414E+02 0.670E+03   0.198E+02 -.400E+02 -.674E+03   -.601E+00 -.149E+01 0.410E+01   -.154E-01 0.603E-01 0.507E-01
   -.187E+02 -.414E+02 0.670E+03   0.198E+02 0.400E+02 -.674E+03   -.601E+00 0.149E+01 0.410E+01   -.154E-01 -.603E-01 0.507E-01
   0.118E+03 0.478E-12 -.174E+02   -.119E+03 0.373E-12 0.172E+02   0.122E+00 0.000E+00 0.292E+00   -.289E-01 -.120E-12 -.165E+00
   -.229E+02 -.692E-12 -.805E+03   0.230E+02 0.245E-13 0.805E+03   0.403E-01 0.000E+00 -.602E+00   -.470E-01 0.107E-11 -.113E-01
   -.130E+02 -.813E+02 -.206E+03   0.134E+02 0.812E+02 0.205E+03   -.347E+00 0.946E-01 0.128E+01   -.567E-02 0.141E-01 -.596E-01
   -.130E+02 0.813E+02 -.206E+03   0.134E+02 -.812E+02 0.205E+03   -.347E+00 -.946E-01 0.128E+01   -.567E-02 -.141E-01 -.596E-01
   0.444E+02 0.640E-12 0.174E+03   -.433E+02 -.142E-13 -.178E+03   -.127E+01 0.000E+00 0.442E+01   0.605E-01 -.576E-12 -.568E-01
   0.332E+02 0.487E-12 0.678E+03   -.338E+02 -.391E-13 -.680E+03   0.777E+00 0.000E+00 0.189E+01   -.627E-02 -.592E-12 -.523E-01
   -.957E+01 -.556E+02 0.292E+03   0.905E+01 0.555E+02 -.293E+03   0.488E+00 0.178E+00 0.896E+00   0.348E-01 0.319E-01 -.130E+00
   -.957E+01 0.556E+02 0.292E+03   0.905E+01 -.555E+02 -.293E+03   0.488E+00 -.178E+00 0.896E+00   0.348E-01 -.319E-01 -.130E+00
   0.889E+01 -.156E+03 -.892E+03   -.908E+01 0.176E+03 0.931E+03   0.242E+00 -.205E+02 -.387E+02   0.137E-01 0.571E-01 -.570E-01
   0.889E+01 0.156E+03 -.892E+03   -.908E+01 -.176E+03 0.931E+03   0.242E+00 0.205E+02 -.387E+02   0.137E-01 -.571E-01 -.570E-01
   -.534E+02 0.271E+03 -.582E+03   0.572E+02 -.306E+03 0.601E+03   -.365E+01 0.346E+02 -.188E+02   -.891E-02 0.290E-01 -.632E-01
   -.534E+02 -.271E+03 -.582E+03   0.572E+02 0.306E+03 0.601E+03   -.365E+01 -.346E+02 -.188E+02   -.891E-02 -.290E-01 -.632E-01
   0.231E+03 0.404E+02 -.219E+03   -.270E+03 -.420E+02 0.203E+03   0.388E+02 0.170E+01 0.158E+02   0.188E-01 -.793E-04 -.621E-01
   0.231E+03 -.404E+02 -.219E+03   -.270E+03 0.420E+02 0.203E+03   0.388E+02 -.170E+01 0.158E+02   0.188E-01 0.793E-04 -.621E-01
   -.405E+02 -.166E+03 -.628E+03   0.472E+02 0.187E+03 0.649E+03   -.653E+01 -.217E+02 -.206E+02   0.168E-01 0.141E-01 -.515E-01
   -.405E+02 0.166E+03 -.628E+03   0.472E+02 -.187E+03 0.649E+03   -.653E+01 0.217E+02 -.206E+02   0.168E-01 -.141E-01 -.515E-01
   -.858E+02 0.209E+03 -.483E+03   0.100E+03 -.246E+03 0.485E+03   -.142E+02 0.368E+02 -.197E+01   0.481E-01 0.416E-01 -.132E+00
   -.858E+02 -.209E+03 -.483E+03   0.100E+03 0.246E+03 0.485E+03   -.142E+02 -.368E+02 -.197E+01   0.481E-01 -.416E-01 -.132E+00
   0.256E+03 0.102E+02 -.196E+03   -.296E+03 -.133E+02 0.172E+03   0.404E+02 0.301E+01 0.239E+02   0.149E-01 0.405E-01 -.909E-01
   0.256E+03 -.102E+02 -.196E+03   -.296E+03 0.133E+02 0.172E+03   0.404E+02 -.301E+01 0.239E+02   0.149E-01 -.405E-01 -.909E-01
   -.150E+03 -.349E+02 0.814E+02   0.178E+03 0.422E+02 -.128E+03   -.276E+02 -.716E+01 0.458E+02   0.786E-02 0.129E-01 -.627E-01
   -.150E+03 0.349E+02 0.814E+02   0.178E+03 -.422E+02 -.128E+03   -.276E+02 0.716E+01 0.458E+02   0.786E-02 -.129E-01 -.627E-01
   -.171E+03 -.716E+02 -.349E+02   0.200E+03 0.861E+02 -.222E+01   -.291E+02 -.147E+02 0.371E+02   0.204E-03 0.143E-01 -.692E-01
   -.171E+03 0.716E+02 -.349E+02   0.200E+03 -.861E+02 -.222E+01   -.291E+02 0.147E+02 0.371E+02   0.204E-03 -.143E-01 -.692E-01
   0.105E+03 0.828E-12 -.537E+03   -.801E+02 0.859E-13 0.552E+03   -.256E+02 0.000E+00 -.141E+02   -.621E-01 0.463E-12 -.186E+00
   0.314E+02 0.657E+02 -.650E+00   -.286E+02 -.270E+02 0.138E+02   -.277E+01 -.388E+02 -.130E+02   0.261E-01 -.116E-01 -.165E+00
   0.314E+02 -.657E+02 -.650E+00   -.286E+02 0.270E+02 0.138E+02   -.277E+01 0.388E+02 -.130E+02   0.261E-01 0.116E-01 -.165E+00
   -.937E+02 -.565E+02 -.739E+03   0.109E+03 0.453E+02 0.769E+03   -.157E+02 0.113E+02 -.296E+02   -.812E-02 0.236E-01 -.388E-01
   -.937E+02 0.565E+02 -.739E+03   0.109E+03 -.453E+02 0.769E+03   -.157E+02 -.113E+02 -.296E+02   -.812E-02 -.236E-01 -.388E-01
   -.990E+02 0.228E+02 -.663E+03   0.932E+02 0.118E+02 0.672E+03   0.590E+01 -.346E+02 -.918E+01   0.137E-01 0.247E-01 -.370E-01
   -.990E+02 -.228E+02 -.663E+03   0.932E+02 -.118E+02 0.672E+03   0.590E+01 0.346E+02 -.918E+01   0.137E-01 -.247E-01 -.370E-01
   -.335E+02 0.287E+02 0.131E+03   0.289E+02 -.158E+02 -.168E+03   0.458E+01 -.130E+02 0.372E+02   -.334E-01 -.553E-02 -.165E+00
   -.335E+02 -.287E+02 0.131E+03   0.289E+02 0.158E+02 -.168E+03   0.458E+01 0.130E+02 0.372E+02   -.334E-01 0.553E-02 -.165E+00
   -.101E+02 0.117E-11 0.493E+03   -.493E+01 0.127E-11 -.535E+03   0.149E+02 0.000E+00 0.416E+02   -.701E-01 -.149E-12 -.145E+00
   -.625E+02 -.258E+03 0.854E+03   0.692E+02 0.301E+03 -.872E+03   -.692E+01 -.438E+02 0.182E+02   0.541E-01 0.163E+00 -.588E-01
   -.625E+02 0.258E+03 0.854E+03   0.692E+02 -.301E+03 -.872E+03   -.692E+01 0.438E+02 0.182E+02   0.541E-01 -.163E+00 -.588E-01
   -.953E+01 0.316E+03 0.699E+03   0.124E+02 -.360E+03 -.700E+03   -.279E+01 0.435E+02 0.954E+00   -.115E-01 0.248E+00 -.136E+00
   -.953E+01 -.316E+03 0.699E+03   0.124E+02 0.360E+03 -.700E+03   -.279E+01 -.435E+02 0.954E+00   -.115E-01 -.248E+00 -.136E+00
   -.193E+03 -.100E+03 0.988E+03   0.227E+03 0.116E+03 -.102E+04   -.337E+02 -.159E+02 0.315E+02   -.207E+00 0.246E-01 0.451E-01
   -.193E+03 0.100E+03 0.988E+03   0.227E+03 -.116E+03 -.102E+04   -.337E+02 0.159E+02 0.315E+02   -.207E+00 -.246E-01 0.451E-01
   0.272E+03 -.419E+02 0.885E+03   -.317E+03 0.509E+02 -.905E+03   0.444E+02 -.900E+01 0.202E+02   0.230E+00 0.346E-01 0.301E-02
   0.272E+03 0.419E+02 0.885E+03   -.317E+03 -.509E+02 -.905E+03   0.444E+02 0.900E+01 0.202E+02   0.230E+00 -.346E-01 0.301E-02
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 -----------------------------------------------------------------------------------------------
   0.663E+02 0.355E-10 -.216E+03   -.256E-12 0.155E-12 -.144E-11   -.660E+02 0.000E+00 0.223E+03   -.366E+00 0.465E-11 -.726E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.14135      8.02780      1.33127         0.180519      0.000000     -0.022850
      4.71758      8.02780      5.52277        -0.045721      0.000000     -0.058011
      5.40279     13.05917      4.08180        -0.059843      0.018590      0.130405
      5.40279      2.99643      4.08180        -0.059843     -0.018590      0.130405
      0.90644      0.00000      5.05482         0.080641      0.000000      0.138664
      2.69380      0.00000      0.20758        -0.050806      0.000000      0.003049
      2.79154      5.52398      1.31634        -0.016088     -0.008436      0.010793
      2.79154     10.53162      1.31634        -0.016088      0.008436      0.010793
      9.40558     11.93840      2.96927        -0.028984     -0.036745      0.022270
      9.40558      4.11720      2.96927        -0.028984      0.036745      0.022270
      1.17983     11.88669      8.62649        -0.061374     -0.008887     -0.067337
      1.17983      4.16891      8.62649        -0.061374      0.008887     -0.067337
      7.88261      0.00000      9.00637        -0.229550      0.000000      0.056935
      3.25508      8.02780      9.24630        -0.036650      0.000000     -0.041364
      5.59551     12.36302      8.23350         0.149882      0.141168     -0.098851
      5.59551      3.69258      8.23350         0.149882     -0.141168     -0.098851
      8.40890     13.29155      7.27297        -0.384008     -0.309705      0.507399
      8.40890      2.76405      7.27297        -0.384008      0.309705      0.507399
      3.55904     10.80683      7.70487        -0.190255      0.080420      0.024761
      3.55904      5.24877      7.70487        -0.190255     -0.080420      0.024761
      9.19401      5.40827      0.62208        -0.003315      0.286461      0.020579
      9.19401     10.64733      0.62208        -0.003315     -0.286461      0.020579
      4.69877      2.84579      0.86136         0.398092     -0.066911     -0.074319
      4.69877     13.20981      0.86136         0.398092      0.066911     -0.074319
      1.51070      8.02780      5.33269        -0.076127      0.000000      0.028610
      8.12564      8.02780      9.90223         0.119568      0.000000     -0.075034
      3.21003     14.19883      6.58582         0.041346     -0.029234      0.004458
      3.21003      1.85677      6.58582         0.041346      0.029234      0.004458
      6.81192      0.00000      4.78896        -0.011273      0.000000      0.239974
      0.02269      0.00000      2.10869         0.132282      0.000000      0.264014
      5.49652      6.07784      3.43155        -0.011192      0.013608      0.067060
      5.49652      9.97776      3.43155        -0.011192     -0.013608      0.067060
      3.60206     11.59469      8.99887         0.084743      0.084090     -0.126442
      3.60206      4.46091      8.99887         0.084743     -0.084090     -0.126442
      8.89419     12.09080      8.05193         0.153866      0.037470      0.030074
      8.89419      3.96480      8.05193         0.153866     -0.037470      0.030074
      6.95180     13.11568      7.04865        -0.049303      0.119984     -0.078369
      6.95180      2.93992      7.04865        -0.049303     -0.119984     -0.078369
      8.57401     14.47649      8.24061         0.171508     -0.155463     -0.149715
      8.57401      1.57911      8.24061         0.171508      0.155463     -0.149715
      3.95448      9.39595      8.00478         0.072289     -0.168331     -0.006874
      3.95448      6.65965      8.00478         0.072289      0.168331     -0.006874
      2.17083     10.87503      7.19782        -0.056547     -0.052264     -0.092240
      2.17083      5.18057      7.19782        -0.056547      0.052264     -0.092240
      9.16609     13.52386      6.08315         0.352841      0.235869     -0.437656
      9.16609      2.53174      6.08315         0.352841     -0.235869     -0.437656
      4.57513     11.36409      6.79669        -0.050173     -0.144345     -0.194927
      4.57513      4.69151      6.79669        -0.050173      0.144345     -0.194927
      1.43396      8.02780      8.36462        -0.388501      0.000000      0.268781
      8.16190     10.92608      4.47276         0.068948     -0.051607     -0.058606
      8.16190      5.12952      4.47276         0.068948      0.051607     -0.058606
      1.57310     13.82474      8.90538        -0.096898      0.080989      0.064998
      1.57310      2.23086      8.90538        -0.096898     -0.080989      0.064998
      6.35720     10.61047      9.02822         0.115952      0.011798      0.038448
      6.35720      5.44513      9.02822         0.115952     -0.011798      0.038448
      1.36970     10.98498      4.15262         0.004066     -0.061637     -0.026918
      1.36970      5.07062      4.15262         0.004066      0.061637     -0.026918
      3.07951      8.02780      2.32788        -0.246878      0.000000      0.068896
      4.80141      4.23441      0.37265        -0.050108     -0.117221      0.082854
      4.80141     11.82119      0.37265        -0.050108      0.117221      0.082854
      9.33422      3.93277      0.92315         0.066451     -0.138272     -0.084971
      9.33422     12.12283      0.92315         0.066451      0.138272     -0.084971
      0.67855      5.86769     -0.25381         0.080906     -0.041377     -0.050864
      0.67855     10.18791     -0.25381         0.080906      0.041377     -0.050864
      7.87660      5.75188      0.08565        -0.189738     -0.007587     -0.147292
      7.87660     10.30372      0.08565        -0.189738      0.007587     -0.147292
      4.29642      1.93749     -0.22961        -0.078350      0.046802      0.233167
      4.29642     14.11811     -0.22961        -0.078350     -0.046802      0.233167
      6.00820      2.40116      1.44646        -0.458833      0.038584     -0.037300
      6.00820     13.65444      1.44646        -0.458833     -0.038584     -0.037300
      9.34565      6.02543      2.02919         0.098132     -0.039937      0.113938
      9.34565     10.03017      2.02919         0.098132      0.039937      0.113938
      3.67469      2.77745      2.01140         0.041956      0.041354     -0.155629
      3.67469     13.27815      2.01140         0.041956     -0.041354     -0.155629
      5.00309      8.02780     10.45882        -0.042536      0.000000      0.038585
      6.29793      0.00000     10.09865        -0.324134      0.000000      0.070386
     -0.43715      0.00000     10.63814        -0.203763      0.000000     -0.360127
      1.31689      2.64382      3.15261        -0.018062     -0.180231     -0.021586
      1.31689     13.41178      3.15261        -0.018062      0.180231     -0.021586
      5.97646     13.41924      9.88334        -0.119834     -0.045072      0.032215
      5.97646      2.63636      9.88334        -0.119834      0.045072      0.032215
      0.82345     10.60073     10.14576         0.042232     -0.001723      0.042872
      0.82345      5.45487     10.14576         0.042232      0.001723      0.042872
      8.00628      2.56341      3.03363         0.265172      0.075351      0.282575
      8.00628     13.49219      3.03363         0.265172     -0.075351      0.282575
      5.48852      0.00000      7.43700         0.165621      0.000000      0.040870
      1.41228      8.02780      7.35250        -0.014291      0.000000     -0.180198
      0.50286      8.02780      8.70003         0.269565      0.000000     -0.073400
      7.32530     10.56344      4.04370        -0.030877      0.084237      0.062413
      7.32530      5.49216      4.04370        -0.030877     -0.084237      0.062413
      8.71036     10.12838      4.60052        -0.038679      0.064345     -0.028779
      8.71036      5.92722      4.60052        -0.038679     -0.064345     -0.028779
      2.20386     14.05840      8.10441         0.056129      0.033627      0.088036
      2.20386      1.99720      8.10441         0.056129     -0.033627      0.088036
      0.71505     14.26431      8.67762        -0.046073      0.043826      0.060130
      0.71505      1.79129      8.67762        -0.046073     -0.043826      0.060130
      7.24348     10.18855      8.99663        -0.177316      0.159085     -0.050036
      7.24348      5.86705      8.99663        -0.177316     -0.159085     -0.050036
      5.70808      9.88449      8.91696         0.049624     -0.015439      0.032208
      5.70808      6.17111      8.91696         0.049624      0.015439      0.032208
      1.36729     10.02965      4.40405         0.023159      0.066538      0.052187
      1.36729      6.02595      4.40405         0.023159     -0.066538      0.052187
      1.61992     11.47981      4.95304         0.104974     -0.011988     -0.032705
      1.61992      4.57579      4.95304         0.104974      0.011988     -0.032705
      2.54495      8.02780      3.14984         0.025837      0.000000     -0.102255
      4.01003      8.02780      2.62334         0.130291      0.000000      0.140893
      4.86346      8.02780     11.42689         0.002179      0.000000     -0.113285
      6.00002      8.02780     10.31214        -0.044690      0.000000     -0.003905
      5.31088      0.00000      8.39212         0.077479      0.000000      0.036059
     -0.66738      0.00000     11.57600         0.008430      0.000000      0.189569
      5.35900      0.00000     10.34333         0.176800      0.000000      0.149843
      0.52586      0.00000     10.53874         0.255426      0.000000      0.104413
      2.16952      2.76464      2.61825         0.066926     -0.006664      0.121530
      2.16952     13.29096      2.61825         0.066926      0.006664      0.121530
      0.97506      1.77406      2.82761        -0.123981      0.064497     -0.235053
      0.97506     14.28154      2.82761        -0.123981     -0.064497     -0.235053
      5.73787     13.09307     10.76819         0.042574      0.093969     -0.145275
      5.73787      2.96253     10.76819         0.042574     -0.093969     -0.145275
      6.14561     14.41116      9.92279        -0.001515     -0.045504      0.269102
      6.14561      1.64444      9.92279        -0.001515      0.045504      0.269102
     -0.00896     10.07971     10.21660         0.005050     -0.076681     -0.058817
     -0.00896      5.97589     10.21660         0.005050      0.076681     -0.058817
      1.54284      9.95211     10.35602        -0.049309      0.011044      0.108819
      1.54284      6.10349     10.35602        -0.049309     -0.011044      0.108819
      8.41308      1.67415      2.90680         0.008298      0.067011     -0.087494
      8.41308     14.38145      2.90680         0.008298     -0.067011     -0.087494
      7.36569      2.61632      2.26197        -0.231148      0.044910     -0.253956
      7.36569     13.43928      2.26197        -0.231148     -0.044910     -0.253956
      6.39497      0.00000      6.05022         0.117249      0.000000     -0.280369
      4.59434      0.00000      7.00399         0.086408      0.000000      0.068699
 -----------------------------------------------------------------------------------
    total drift:                               -0.004046      0.000000      0.027973


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.8765043927 eV

  energy  without entropy=     -667.8262192325  energy(sigma->0) =     -667.85136181
 
 d Force = 0.3534562E-01[-0.277E-02, 0.735E-01]  d Energy = 0.3541581E-01-0.702E-04
 d Force =-0.2402580E+02[-0.234E+02,-0.246E+02]  d Ewald  =-0.2402512E+02-0.680E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1090954E-01  (-0.2854983E+01)
 number of electron     559.9999877 magnetization 
 augmentation part       34.6755122 magnetization 

  free energy =  -0.659662672660E+03  energy without entropy=  -0.659612034612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3327956E+00  (-0.3642833E+00)
 number of electron     559.9999887 magnetization 
 augmentation part       34.4252173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1914
  0.1914

  free energy =  -0.659995468244E+03  energy without entropy=  -0.659943696984E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2314738E+00  (-0.2889652E+00)
 number of electron     559.9999876 magnetization 
 augmentation part       34.8103035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3177
  0.5046  0.1309

  free energy =  -0.659763994456E+03  energy without entropy=  -0.659744978586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1091603E-01  (-0.1166361E+00)
 number of electron     559.9999876 magnetization 
 augmentation part       34.5400296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3801
  0.8915  0.1245  0.1245

  free energy =  -0.659774910482E+03  energy without entropy=  -0.659709529820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5286586E-01  (-0.5652740E-01)
 number of electron     559.9999879 magnetization 
 augmentation part       34.6618034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6234
  1.2500  1.0067  0.1185  0.1185

  free energy =  -0.659722044625E+03  energy without entropy=  -0.659673311484E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1707453E-02  (-0.1006878E-01)
 number of electron     559.9999877 magnetization 
 augmentation part       34.6419584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7529
  1.7748  0.8769  0.8769  0.1179  0.1179

  free energy =  -0.659720337172E+03  energy without entropy=  -0.659669355990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1549320E-02  (-0.4256873E-02)
 number of electron     559.9999878 magnetization 
 augmentation part       34.6520687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.0457  0.9205  0.9205  0.5477  0.1178  0.1178

  free energy =  -0.659718787852E+03  energy without entropy=  -0.659668426999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.4034992E-03  (-0.3589721E-03)
 number of electron     559.9999878 magnetization 
 augmentation part       34.6520687 magnetization 

  free energy =  -0.659718384353E+03  energy without entropy=  -0.659667590543E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4996       2 -39.2631       3 -38.3564       4 -38.3564       5 -39.4105
       6 -37.8498       7 -37.3394       8 -37.3394       9 -41.8988      10 -41.8988
      11 -44.6342      12 -44.6342      13 -44.8272      14 -44.8250      15 -44.6452
      16 -44.6452      17 -99.6229      18 -99.6229      19-100.2333      20-100.2333
      21 -96.1753      22 -96.1753      23 -96.2461      24 -96.2461      25 -97.2705
      26 -98.5001      27 -97.1313      28 -97.1313      29 -98.4660      30 -96.5432
      31 -96.0599      32 -96.0599      33 -79.7530      34 -79.7530      35 -79.3068
      36 -79.3068      37 -79.3644      38 -79.3644      39 -79.6134      40 -79.6134
      41 -80.0440      42 -80.0440      43 -79.9080      44 -79.9080      45 -78.7147
      46 -78.7147      47 -79.6723      48 -79.6723      49 -80.0496      50 -78.1749
      51 -78.1749      52 -79.7986      53 -79.7986      54 -80.5928      55 -80.5928
      56 -78.6586      57 -78.6586      58 -77.8453      59 -75.8189      60 -75.8189
      61 -76.0589      62 -76.0589      63 -75.8252      64 -75.8252      65 -75.8107
      66 -75.8107      67 -75.8916      68 -75.8916      69 -76.0390      70 -76.0390
      71 -75.9458      72 -75.9458      73 -76.0650      74 -76.0650      75 -80.9943
      76 -79.7584      77 -81.7262      78 -77.7710      79 -77.7710      80 -80.9453
      81 -80.9453      82 -81.1063      83 -81.1063      84 -77.6647      85 -77.6647
      86 -79.3372      87 -42.6612      88 -43.6352      89 -41.1888      90 -41.1888
      91 -42.2391      92 -42.2391      93 -42.1657      94 -42.1657      95 -43.4795
      96 -43.4795      97 -44.1602      98 -44.1602      99 -44.2408     100 -44.2408
     101 -42.1238     102 -42.1238     103 -42.5300     104 -42.5300     105 -41.8122
     106 -41.6593     107 -44.7242     108 -43.9320     109 -43.6017     110 -45.6111
     111 -44.6460     112 -45.5398     113 -40.6064     114 -40.6064     115 -41.5050
     116 -41.5050     117 -44.9827     118 -44.9827     119 -43.9153     120 -43.9153
     121 -44.4487     122 -44.4487     123 -44.4559     124 -44.4559     125 -41.3890
     126 -41.3890     127 -40.5370     128 -40.5370     129 -41.7386     130 -42.5012
 
 
 
 E-fermi :  -2.1043     XC(G=0):  -4.1860     alpha+bet : -3.1975

 Fermi energy:        -2.1042736447

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1092      2.00000
      2     -31.9908      2.00000
      3     -31.0753      2.00000
      4     -31.0753      2.00000
      5     -30.5677      2.00000
      6     -30.2117      2.00000
      7     -30.0793      2.00000
      8     -30.0780      2.00000
      9     -28.7892      2.00000
     10     -28.7806      2.00000
     11     -28.0118      2.00000
     12     -28.0071      2.00000
     13     -26.4030      2.00000
     14     -25.6419      2.00000
     15     -25.6366      2.00000
     16     -25.6139      2.00000
     17     -25.5346      2.00000
     18     -25.4944      2.00000
     19     -25.2530      2.00000
     20     -25.2365      2.00000
     21     -24.7808      2.00000
     22     -24.7709      2.00000
     23     -24.6328      2.00000
     24     -24.6180      2.00000
     25     -24.6172      2.00000
     26     -24.5961      2.00000
     27     -24.5950      2.00000
     28     -24.5196      2.00000
     29     -24.4521      2.00000
     30     -24.4187      2.00000
     31     -24.4121      2.00000
     32     -24.2152      2.00000
     33     -24.2151      2.00000
     34     -24.1425      2.00000
     35     -23.9554      2.00000
     36     -23.9519      2.00000
     37     -23.7831      2.00000
     38     -23.7628      2.00000
     39     -23.7570      2.00000
     40     -23.7357      2.00000
     41     -23.7107      2.00000
     42     -23.3503      2.00000
     43     -23.3480      2.00000
     44     -22.8209      2.00000
     45     -22.8206      2.00000
     46     -22.5862      2.00000
     47     -22.4583      2.00000
     48     -22.4505      2.00000
     49     -22.2827      2.00000
     50     -22.2803      2.00000
     51     -20.6489      2.00000
     52     -20.6481      2.00000
     53     -20.5198      2.00000
     54     -20.5165      2.00000
     55     -20.4872      2.00000
     56     -20.4845      2.00000
     57     -20.4622      2.00000
     58     -20.4613      2.00000
     59     -20.2170      2.00000
     60     -20.2166      2.00000
     61     -20.0933      2.00000
     62     -20.0891      2.00000
     63     -18.5525      2.00000
     64     -17.9491      2.00000
     65     -16.8409      2.00000
     66     -16.8144      2.00000
     67     -16.7141      2.00000
     68     -16.2211      2.00000
     69     -15.9080      2.00000
     70     -15.8323      2.00000
     71     -15.6237      2.00000
     72     -15.5612      2.00000
     73     -15.5401      2.00000
     74     -15.4833      2.00000
     75     -15.2794      2.00000
     76     -15.2729      2.00000
     77     -14.6051      2.00000
     78     -14.5990      2.00000
     79     -14.5671      2.00000
     80     -14.5639      2.00000
     81     -14.5463      2.00000
     82     -14.5427      2.00000
     83     -14.4500      2.00000
     84     -14.4097      2.00000
     85     -14.1516      2.00000
     86     -14.1381      2.00000
     87     -14.0753      2.00000
     88     -14.0337      2.00000
     89     -14.0309      2.00000
     90     -13.9427      2.00000
     91     -13.7670      2.00000
     92     -13.7635      2.00000
     93     -13.7114      2.00000
     94     -13.6806      2.00000
     95     -13.6791      2.00000
     96     -13.6406      2.00000
     97     -13.6060      2.00000
     98     -13.5806      2.00000
     99     -13.5362      2.00000
    100     -13.5338      2.00000
    101     -13.4828      2.00000
    102     -13.4231      2.00000
    103     -13.3460      2.00000
    104     -13.3341      2.00000
    105     -13.1705      2.00000
    106     -13.1162      2.00000
    107     -12.4914      2.00000
    108     -12.2328      2.00000
    109     -12.1775      2.00000
    110     -12.1380      2.00000
    111     -12.0801      2.00000
    112     -12.0451      2.00000
    113     -11.8083      2.00000
    114     -11.7196      2.00000
    115     -11.7093      2.00000
    116     -11.6410      2.00000
    117     -11.5763      2.00000
    118     -11.5108      2.00000
    119     -11.4939      2.00000
    120     -11.3966      2.00000
    121     -11.3928      2.00000
    122     -11.2495      2.00000
    123     -11.1759      2.00000
    124     -11.0443      2.00000
    125     -10.9878      2.00000
    126     -10.9315      2.00000
    127     -10.9184      2.00000
    128     -10.7966      2.00000
    129     -10.7282      2.00000
    130     -10.7123      2.00000
    131     -10.5830      2.00000
    132     -10.5404      2.00000
    133     -10.5051      2.00000
    134     -10.4231      2.00000
    135     -10.3975      2.00000
    136     -10.3772      2.00000
    137     -10.1298      2.00000
    138     -10.0905      2.00000
    139     -10.0531      2.00000
    140     -10.0362      2.00000
    141     -10.0067      2.00000
    142     -10.0017      2.00000
    143      -9.9167      2.00000
    144      -9.8813      2.00000
    145      -9.6589      2.00000
    146      -9.5256      2.00000
    147      -9.4869      2.00000
    148      -9.4523      2.00000
    149      -9.1927      2.00000
    150      -9.1927      2.00000
    151      -8.8112      2.00000
    152      -8.7636      2.00000
    153      -8.6455      2.00000
    154      -8.5808      2.00000
    155      -8.4951      2.00000
    156      -8.4828      2.00000
    157      -8.4619      2.00000
    158      -8.4093      2.00000
    159      -8.3594      2.00000
    160      -8.2919      2.00000
    161      -8.2273      2.00000
    162      -8.1959      2.00000
    163      -8.1513      2.00000
    164      -8.1258      2.00000
    165      -8.0768      2.00000
    166      -8.0683      2.00000
    167      -8.0668      2.00000
    168      -7.9630      2.00000
    169      -7.9398      2.00000
    170      -7.9345      2.00000
    171      -7.9227      2.00000
    172      -7.8786      2.00000
    173      -7.8767      2.00000
    174      -7.7938      2.00000
    175      -7.7741      2.00000
    176      -7.7084      2.00000
    177      -7.6920      2.00000
    178      -7.6477      2.00000
    179      -7.6359      2.00000
    180      -7.5908      2.00000
    181      -7.5788      2.00000
    182      -7.5542      2.00000
    183      -7.5339      2.00000
    184      -7.4522      2.00000
    185      -7.4333      2.00000
    186      -7.3691      2.00000
    187      -7.3543      2.00000
    188      -7.3241      2.00000
    189      -7.3114      2.00000
    190      -7.3096      2.00000
    191      -7.3017      2.00000
    192      -7.2441      2.00000
    193      -7.2426      2.00000
    194      -7.2132      2.00000
    195      -7.1034      2.00000
    196      -7.0212      2.00000
    197      -7.0154      2.00000
    198      -7.0090      2.00000
    199      -6.9623      2.00000
    200      -6.8558      2.00000
    201      -6.7926      2.00000
    202      -6.6849      2.00000
    203      -6.6619      2.00000
    204      -6.5268      2.00000
    205      -6.5151      2.00000
    206      -6.4136      2.00000
    207      -6.3794      2.00000
    208      -6.3732      2.00000
    209      -6.2947      2.00000
    210      -6.2827      2.00000
    211      -6.2416      2.00000
    212      -6.1832      2.00000
    213      -6.0447      2.00000
    214      -5.9764      2.00000
    215      -5.9308      2.00000
    216      -5.8673      2.00000
    217      -5.8417      2.00000
    218      -5.7394      2.00000
    219      -5.7128      2.00000
    220      -5.6498      2.00000
    221      -5.6163      2.00000
    222      -5.5075      2.00000
    223      -5.4975      2.00000
    224      -5.4636      2.00000
    225      -5.3946      2.00000
    226      -5.2548      2.00000
    227      -5.2061      2.00000
    228      -5.1562      2.00000
    229      -5.1353      2.00000
    230      -5.0577      2.00000
    231      -5.0270      2.00000
    232      -4.9840      2.00000
    233      -4.9449      2.00000
    234      -4.9033      2.00000
    235      -4.8990      2.00000
    236      -4.8843      2.00000
    237      -4.8146      2.00000
    238      -4.8028      2.00000
    239      -4.7675      2.00000
    240      -4.6479      2.00000
    241      -4.5620      2.00000
    242      -4.5538      2.00000
    243      -4.5320      2.00000
    244      -4.4763      2.00000
    245      -4.3959      2.00000
    246      -4.3673      2.00000
    247      -4.3494      2.00000
    248      -4.3165      2.00000
    249      -4.2897      2.00000
    250      -4.2868      2.00000
    251      -4.2622      2.00000
    252      -4.2447      2.00000
    253      -4.2003      2.00000
    254      -4.1648      2.00000
    255      -4.1624      2.00000
    256      -4.1251      2.00000
    257      -4.1213      2.00000
    258      -4.0730      2.00000
    259      -4.0276      2.00000
    260      -4.0205      2.00000
    261      -4.0037      2.00000
    262      -3.9152      2.00000
    263      -3.8557      2.00000
    264      -3.8282      2.00000
    265      -3.7832      2.00000
    266      -3.7682      2.00000
    267      -3.7215      2.00000
    268      -3.6124      2.00000
    269      -2.5580      2.00000
    270      -2.5036      2.00000
    271      -2.4128      2.00000
    272      -2.4012      2.00000
    273      -2.3181      2.00000
    274      -2.3067      2.00000
    275      -2.2262      1.99944
    276      -2.2121      1.99772
    277      -2.1934      1.98831
    278      -2.1739      1.95113
    279      -2.1478      1.78221
    280      -2.1423      1.71730
    281      -2.1253      1.44768
    282      -1.0794      0.00000
    283      -0.3669      0.00000
    284      -0.0401      0.00000
    285       0.2010      0.00000
    286       0.3791      0.00000
    287       0.4151      0.00000
    288       0.6815      0.00000
    289       0.9847      0.00000
    290       1.1495      0.00000
    291       1.2588      0.00000
    292       1.3909      0.00000
    293       1.5188      0.00000
    294       1.5740      0.00000
    295       1.8528      0.00000
    296       1.8753      0.00000
    297       1.9798      0.00000
    298       2.0890      0.00000
    299       2.1647      0.00000
    300       2.2134      0.00000
    301       2.2502      0.00000
    302       2.3273      0.00000
    303       2.3533      0.00000
    304       2.4328      0.00000
    305       2.4682      0.00000
    306       2.5055      0.00000
    307       2.5337      0.00000
    308       2.5944      0.00000
    309       2.6398      0.00000
    310       2.6860      0.00000
    311       2.7723      0.00000
    312       2.8009      0.00000
    313       2.8363      0.00000
    314       2.9132      0.00000
    315       2.9306      0.00000
    316       2.9689      0.00000
    317       3.0303      0.00000
    318       3.0918      0.00000
    319       3.1340      0.00000
    320       3.1398      0.00000
    321       3.2088      0.00000
    322       3.2496      0.00000
    323       3.2865      0.00000
    324       3.3672      0.00000
    325       3.3769      0.00000
    326       3.4373      0.00000
    327       3.4678      0.00000
    328       3.4917      0.00000
    329       3.5363      0.00000
    330       3.5595      0.00000
    331       3.5685      0.00000
    332       3.6407      0.00000
    333       3.6985      0.00000
    334       3.7428      0.00000
    335       3.7791      0.00000
    336       3.8082      0.00000
    337       3.8210      0.00000
    338       3.8328      0.00000
    339       3.8860      0.00000
    340       3.9034      0.00000
    341       3.9252      0.00000
    342       3.9290      0.00000
    343       3.9518      0.00000
    344       3.9691      0.00000
    345       3.9926      0.00000
    346       4.0871      0.00000
    347       4.1201      0.00000
    348       4.1538      0.00000
    349       4.1763      0.00000
    350       4.2184      0.00000
    351       4.2423      0.00000
    352       4.2905      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1092      2.00000
      2     -31.9908      2.00000
      3     -31.0753      2.00000
      4     -31.0753      2.00000
      5     -30.5677      2.00000
      6     -30.2117      2.00000
      7     -30.0793      2.00000
      8     -30.0780      2.00000
      9     -28.7892      2.00000
     10     -28.7805      2.00000
     11     -28.0119      2.00000
     12     -28.0072      2.00000
     13     -26.4030      2.00000
     14     -25.6421      2.00000
     15     -25.6368      2.00000
     16     -25.6139      2.00000
     17     -25.5346      2.00000
     18     -25.4943      2.00000
     19     -25.2527      2.00000
     20     -25.2363      2.00000
     21     -24.7801      2.00000
     22     -24.7700      2.00000
     23     -24.6336      2.00000
     24     -24.6186      2.00000
     25     -24.6177      2.00000
     26     -24.5954      2.00000
     27     -24.5944      2.00000
     28     -24.5216      2.00000
     29     -24.4528      2.00000
     30     -24.4168      2.00000
     31     -24.4096      2.00000
     32     -24.2169      2.00000
     33     -24.2166      2.00000
     34     -24.1428      2.00000
     35     -23.9549      2.00000
     36     -23.9514      2.00000
     37     -23.7826      2.00000
     38     -23.7630      2.00000
     39     -23.7568      2.00000
     40     -23.7356      2.00000
     41     -23.7113      2.00000
     42     -23.3503      2.00000
     43     -23.3480      2.00000
     44     -22.8209      2.00000
     45     -22.8205      2.00000
     46     -22.5862      2.00000
     47     -22.4699      2.00000
     48     -22.4621      2.00000
     49     -22.2697      2.00000
     50     -22.2674      2.00000
     51     -20.6489      2.00000
     52     -20.6482      2.00000
     53     -20.5186      2.00000
     54     -20.5153      2.00000
     55     -20.4841      2.00000
     56     -20.4810      2.00000
     57     -20.4652      2.00000
     58     -20.4647      2.00000
     59     -20.2205      2.00000
     60     -20.2200      2.00000
     61     -20.0933      2.00000
     62     -20.0891      2.00000
     63     -18.5526      2.00000
     64     -17.9490      2.00000
     65     -16.8408      2.00000
     66     -16.8147      2.00000
     67     -16.7142      2.00000
     68     -16.2205      2.00000
     69     -15.9081      2.00000
     70     -15.8322      2.00000
     71     -15.6235      2.00000
     72     -15.5616      2.00000
     73     -15.5402      2.00000
     74     -15.4836      2.00000
     75     -15.2794      2.00000
     76     -15.2725      2.00000
     77     -14.6036      2.00000
     78     -14.5987      2.00000
     79     -14.5657      2.00000
     80     -14.5635      2.00000
     81     -14.5459      2.00000
     82     -14.5419      2.00000
     83     -14.4493      2.00000
     84     -14.4032      2.00000
     85     -14.1516      2.00000
     86     -14.1102      2.00000
     87     -14.0855      2.00000
     88     -14.0336      2.00000
     89     -14.0313      2.00000
     90     -13.9645      2.00000
     91     -13.7696      2.00000
     92     -13.7679      2.00000
     93     -13.7125      2.00000
     94     -13.6799      2.00000
     95     -13.6792      2.00000
     96     -13.6353      2.00000
     97     -13.6103      2.00000
     98     -13.5799      2.00000
     99     -13.5356      2.00000
    100     -13.5347      2.00000
    101     -13.4857      2.00000
    102     -13.4541      2.00000
    103     -13.3711      2.00000
    104     -13.3084      2.00000
    105     -13.1439      2.00000
    106     -13.1005      2.00000
    107     -12.4995      2.00000
    108     -12.1967      2.00000
    109     -12.1533      2.00000
    110     -12.1385      2.00000
    111     -12.1218      2.00000
    112     -12.0736      2.00000
    113     -11.7920      2.00000
    114     -11.7502      2.00000
    115     -11.7340      2.00000
    116     -11.6996      2.00000
    117     -11.5776      2.00000
    118     -11.5081      2.00000
    119     -11.5059      2.00000
    120     -11.3324      2.00000
    121     -11.3098      2.00000
    122     -11.2490      2.00000
    123     -11.1800      2.00000
    124     -10.9366      2.00000
    125     -10.9209      2.00000
    126     -10.8220      2.00000
    127     -10.8171      2.00000
    128     -10.8113      2.00000
    129     -10.7226      2.00000
    130     -10.7108      2.00000
    131     -10.6034      2.00000
    132     -10.5647      2.00000
    133     -10.5293      2.00000
    134     -10.4894      2.00000
    135     -10.4669      2.00000
    136     -10.4004      2.00000
    137     -10.3853      2.00000
    138     -10.3425      2.00000
    139     -10.1209      2.00000
    140     -10.0526      2.00000
    141     -10.0349      2.00000
    142     -10.0130      2.00000
    143      -9.9122      2.00000
    144      -9.8917      2.00000
    145      -9.4919      2.00000
    146      -9.4662      2.00000
    147      -9.3522      2.00000
    148      -9.3090      2.00000
    149      -9.1351      2.00000
    150      -9.1268      2.00000
    151      -8.8460      2.00000
    152      -8.8105      2.00000
    153      -8.6370      2.00000
    154      -8.5823      2.00000
    155      -8.5498      2.00000
    156      -8.5158      2.00000
    157      -8.4681      2.00000
    158      -8.4599      2.00000
    159      -8.3616      2.00000
    160      -8.3225      2.00000
    161      -8.2663      2.00000
    162      -8.1742      2.00000
    163      -8.1488      2.00000
    164      -8.1333      2.00000
    165      -8.1007      2.00000
    166      -8.0178      2.00000
    167      -8.0119      2.00000
    168      -7.9409      2.00000
    169      -7.9217      2.00000
    170      -7.9041      2.00000
    171      -7.8735      2.00000
    172      -7.8712      2.00000
    173      -7.8444      2.00000
    174      -7.7952      2.00000
    175      -7.7817      2.00000
    176      -7.7615      2.00000
    177      -7.7609      2.00000
    178      -7.6710      2.00000
    179      -7.6198      2.00000
    180      -7.5902      2.00000
    181      -7.5718      2.00000
    182      -7.5431      2.00000
    183      -7.4885      2.00000
    184      -7.4528      2.00000
    185      -7.4322      2.00000
    186      -7.3820      2.00000
    187      -7.3514      2.00000
    188      -7.3331      2.00000
    189      -7.3019      2.00000
    190      -7.2995      2.00000
    191      -7.2824      2.00000
    192      -7.2568      2.00000
    193      -7.2531      2.00000
    194      -7.2137      2.00000
    195      -7.1114      2.00000
    196      -7.0336      2.00000
    197      -7.0313      2.00000
    198      -7.0097      2.00000
    199      -6.9794      2.00000
    200      -6.8372      2.00000
    201      -6.7862      2.00000
    202      -6.6654      2.00000
    203      -6.6339      2.00000
    204      -6.5328      2.00000
    205      -6.5164      2.00000
    206      -6.4545      2.00000
    207      -6.3745      2.00000
    208      -6.3573      2.00000
    209      -6.3010      2.00000
    210      -6.2877      2.00000
    211      -6.2355      2.00000
    212      -6.1963      2.00000
    213      -6.0340      2.00000
    214      -5.9790      2.00000
    215      -5.9228      2.00000
    216      -5.8549      2.00000
    217      -5.8321      2.00000
    218      -5.7418      2.00000
    219      -5.7105      2.00000
    220      -5.6427      2.00000
    221      -5.6070      2.00000
    222      -5.5087      2.00000
    223      -5.4915      2.00000
    224      -5.4551      2.00000
    225      -5.3982      2.00000
    226      -5.2441      2.00000
    227      -5.2113      2.00000
    228      -5.1583      2.00000
    229      -5.1495      2.00000
    230      -5.0653      2.00000
    231      -5.0250      2.00000
    232      -5.0039      2.00000
    233      -4.9715      2.00000
    234      -4.9070      2.00000
    235      -4.8981      2.00000
    236      -4.8925      2.00000
    237      -4.8428      2.00000
    238      -4.8141      2.00000
    239      -4.7866      2.00000
    240      -4.6656      2.00000
    241      -4.5618      2.00000
    242      -4.5399      2.00000
    243      -4.5307      2.00000
    244      -4.4724      2.00000
    245      -4.3944      2.00000
    246      -4.3604      2.00000
    247      -4.3520      2.00000
    248      -4.3310      2.00000
    249      -4.3134      2.00000
    250      -4.2861      2.00000
    251      -4.2346      2.00000
    252      -4.2138      2.00000
    253      -4.1916      2.00000
    254      -4.1763      2.00000
    255      -4.1578      2.00000
    256      -4.1239      2.00000
    257      -4.1223      2.00000
    258      -4.0706      2.00000
    259      -4.0439      2.00000
    260      -4.0319      2.00000
    261      -4.0142      2.00000
    262      -3.9536      2.00000
    263      -3.8543      2.00000
    264      -3.8266      2.00000
    265      -3.7963      2.00000
    266      -3.7623      2.00000
    267      -3.7163      2.00000
    268      -3.6134      2.00000
    269      -2.5589      2.00000
    270      -2.5043      2.00000
    271      -2.4051      2.00000
    272      -2.3937      2.00000
    273      -2.3087      2.00000
    274      -2.2991      2.00000
    275      -2.2345      1.99977
    276      -2.2182      1.99873
    277      -2.1992      1.99276
    278      -2.1794      1.96637
    279      -2.1449      1.74942
    280      -2.1231      1.40595
    281      -2.0001      0.00322
    282      -0.8197      0.00000
    283      -0.5035      0.00000
    284      -0.2242      0.00000
    285      -0.1915      0.00000
    286       0.1570      0.00000
    287       0.7847      0.00000
    288       0.9482      0.00000
    289       1.0335      0.00000
    290       1.1514      0.00000
    291       1.2423      0.00000
    292       1.3333      0.00000
    293       1.5797      0.00000
    294       1.6294      0.00000
    295       1.8023      0.00000
    296       1.8429      0.00000
    297       1.9399      0.00000
    298       2.0201      0.00000
    299       2.0593      0.00000
    300       2.1256      0.00000
    301       2.2879      0.00000
    302       2.3665      0.00000
    303       2.4188      0.00000
    304       2.4698      0.00000
    305       2.5181      0.00000
    306       2.6105      0.00000
    307       2.6620      0.00000
    308       2.7039      0.00000
    309       2.7383      0.00000
    310       2.7987      0.00000
    311       2.8058      0.00000
    312       2.8269      0.00000
    313       2.8616      0.00000
    314       2.9359      0.00000
    315       2.9828      0.00000
    316       3.0171      0.00000
    317       3.0435      0.00000
    318       3.0888      0.00000
    319       3.1464      0.00000
    320       3.1804      0.00000
    321       3.2180      0.00000
    322       3.2626      0.00000
    323       3.2921      0.00000
    324       3.3487      0.00000
    325       3.3695      0.00000
    326       3.4071      0.00000
    327       3.4341      0.00000
    328       3.4764      0.00000
    329       3.4988      0.00000
    330       3.5078      0.00000
    331       3.5774      0.00000
    332       3.5842      0.00000
    333       3.6063      0.00000
    334       3.6420      0.00000
    335       3.6629      0.00000
    336       3.7384      0.00000
    337       3.7631      0.00000
    338       3.7660      0.00000
    339       3.8368      0.00000
    340       3.8958      0.00000
    341       3.9057      0.00000
    342       3.9470      0.00000
    343       3.9965      0.00000
    344       4.0150      0.00000
    345       4.0375      0.00000
    346       4.0387      0.00000
    347       4.1034      0.00000
    348       4.1192      0.00000
    349       4.1413      0.00000
    350       4.1846      0.00000
    351       4.2016      0.00000
    352       4.2841      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.641  -0.329  -0.000  -0.002   0.004  -0.000  -0.002   0.003
 -0.329  -1.843  -0.000  -0.002   0.005  -0.000  -0.002   0.005
 -0.000  -0.000 -17.302   0.000  -0.000 -17.036   0.000  -0.000
 -0.002  -0.002   0.000 -17.319  -0.005   0.000 -17.052  -0.004
  0.004   0.005  -0.000  -0.005 -17.322  -0.000  -0.004 -17.055
 -0.000  -0.000 -17.036   0.000  -0.000 -16.767   0.000  -0.000
 -0.002  -0.002   0.000 -17.052  -0.004   0.000 -16.783  -0.004
  0.003   0.005  -0.000  -0.004 -17.055  -0.000  -0.004 -16.786
 -0.000  -0.000   0.004   0.000  -0.000   0.004   0.000  -0.000
  0.000   0.000  -0.002  -0.000   0.000  -0.002  -0.000   0.000
 -0.003  -0.001   0.000  -0.003  -0.003   0.000  -0.003  -0.003
 -0.004  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.008  -0.002   0.000   0.000   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.039   0.070   0.000   0.039  -0.071   0.000   0.000   0.002   0.003   0.006
 -0.006   0.194   0.000   0.057  -0.150   0.000  -0.037   0.109   0.000   0.000  -0.008  -0.014  -0.017
  0.000   0.000   3.994   0.000   0.000  -1.859   0.000   0.000  -0.063   0.062   0.000   0.000   0.000
 -0.039   0.057   0.000   2.752  -0.484   0.000  -0.812   0.426   0.000   0.000  -0.005  -0.015  -0.040
  0.070  -0.150   0.000  -0.484   2.532   0.000   0.426  -0.628   0.000   0.000   0.026  -0.015   0.003
  0.000   0.000  -1.859   0.000   0.000   1.741   0.000   0.000   0.050  -0.051   0.000   0.000   0.000
  0.039  -0.037   0.000  -0.812   0.426   0.000   0.881  -0.370   0.000   0.000   0.010   0.007   0.035
 -0.071   0.109   0.000   0.426  -0.628   0.000  -0.370   0.732   0.000   0.000  -0.019   0.016  -0.010
  0.000   0.000  -0.063   0.000   0.000   0.050   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.062   0.000   0.000  -0.051   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000  -0.005   0.026   0.000   0.010  -0.019   0.000   0.000   0.002  -0.001   0.001
  0.003  -0.014   0.000  -0.015  -0.015   0.000   0.007   0.016   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.017   0.000  -0.040   0.003   0.000   0.035  -0.010   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196227
  Edisp (eV):   -8.22392

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89324.07826 87798.70667-99839.75567    -0.00000     0.00000    51.49206
  Hartree 98402.64062 97580.67484-86388.12074     0.00000    -0.00000   116.61938
  E(xc)   -2501.11085 -2505.37019 -2505.96546     0.00000     0.00000    -0.11451
  Local  ************************178493.30525    -0.00000     0.00000  -181.17883
  n-local  -662.30946  -677.04101  -679.54591     0.00000    -0.00000    -3.81212
  augment   149.54350   159.97852   162.71889     0.00000    -0.00000    -0.44485
  Kinetic 10098.45042 10293.77248 10291.74236    -0.00000     0.00000    17.94758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.55799    -9.30070    -6.87758     0.00000     0.00000     0.18535
  -------------------------------------------------------------------------------------
  Total      -2.21247     5.50265    -3.85093     0.00000     0.00000     0.69406
  in kB      -0.96208     2.39279    -1.67455     0.00000     0.00000     0.30181
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.150E+03 -.351E-11 0.830E+03   -.148E+03 -.186E-13 -.831E+03   -.174E+01 0.000E+00 0.894E+00   -.779E-01 -.162E-11 0.408E-01
   -.148E+03 0.346E-11 -.373E+02   0.147E+03 -.230E-14 0.338E+02   0.172E+00 0.000E+00 0.314E+01   -.208E-01 -.337E-12 0.119E+00
   0.566E+02 -.462E+02 0.143E+03   -.568E+02 0.459E+02 -.146E+03   0.819E-01 0.261E+00 0.322E+01   -.113E-01 0.351E-01 0.664E-02
   0.566E+02 0.462E+02 0.143E+03   -.568E+02 -.459E+02 -.146E+03   0.819E-01 -.261E+00 0.322E+01   -.113E-01 -.351E-01 0.664E-02
   -.103E+03 0.566E-12 0.362E+02   0.103E+03 0.160E-13 -.371E+02   -.254E+00 0.000E+00 0.995E+00   0.280E-01 0.852E-12 0.338E-01
   0.159E+03 -.114E-11 0.109E+04   -.156E+03 0.266E-14 -.109E+04   -.330E+01 0.000E+00 0.448E+00   0.442E-01 -.575E-13 -.568E-01
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   0.770E+00 -.460E+02 -.134E+03   0.455E+00 0.528E+02 0.135E+03   -.128E+01 -.683E+01 -.184E+00   0.842E-03 -.263E-02 0.371E-02
   0.770E+00 0.460E+02 -.134E+03   0.455E+00 -.528E+02 0.135E+03   -.128E+01 0.683E+01 -.184E+00   0.842E-03 0.263E-02 0.371E-02
   0.693E+02 0.390E+02 -.137E+03   -.760E+02 -.432E+02 0.138E+03   0.675E+01 0.420E+01 -.522E+00   0.112E-01 -.605E-02 0.328E-02
   0.693E+02 -.390E+02 -.137E+03   -.760E+02 0.432E+02 0.138E+03   0.675E+01 -.420E+01 -.522E+00   0.112E-01 0.605E-02 0.328E-02
   -.508E+02 0.494E+02 -.161E+03   0.564E+02 -.542E+02 0.162E+03   -.565E+01 0.488E+01 -.176E+01   0.741E-02 -.150E-01 0.280E-02
   -.508E+02 -.494E+02 -.161E+03   0.564E+02 0.542E+02 0.162E+03   -.565E+01 -.488E+01 -.176E+01   0.741E-02 0.150E-01 0.280E-02
   -.237E+02 0.776E+02 0.736E+02   0.269E+02 -.846E+02 -.747E+02   -.320E+01 0.709E+01 0.104E+01   -.338E-02 -.574E-02 -.180E-02
   -.237E+02 -.776E+02 0.736E+02   0.269E+02 0.846E+02 -.747E+02   -.320E+01 -.709E+01 0.104E+01   -.338E-02 0.574E-02 -.180E-02
   0.233E+02 0.699E+01 0.126E+03   -.279E+02 -.653E+01 -.131E+03   0.451E+01 -.458E+00 0.543E+01   -.129E-01 -.905E-02 -.721E-02
   0.233E+02 -.699E+01 0.126E+03   -.279E+02 0.653E+01 -.131E+03   0.451E+01 0.458E+00 0.543E+01   -.129E-01 0.905E-02 -.721E-02
   0.118E+02 -.602E-13 -.337E+02   -.131E+02 0.155E-14 0.378E+02   0.142E+01 0.000E+00 -.426E+01   0.139E-04 -.597E-13 0.395E-02
   0.726E+02 0.779E-13 -.142E+02   -.794E+02 -.350E-14 0.108E+02   0.689E+01 0.000E+00 0.352E+01   -.923E-03 -.623E-13 0.338E-02
 -----------------------------------------------------------------------------------------------
   0.641E+02 0.303E-10 -.224E+03   0.711E-12 -.905E-14 0.335E-11   -.643E+02 0.000E+00 0.221E+03   0.195E+00 0.268E-11 0.268E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.14804      8.02780      1.33842         0.186215      0.000000     -0.022792
      4.70719      8.02780      5.52086        -0.046777      0.000000     -0.058306
      5.39935     13.06289      4.08254        -0.062363      0.014141      0.137518
      5.39935      2.99271      4.08254        -0.062363     -0.014141      0.137518
      0.92495      0.00000      5.05728         0.065318      0.000000      0.136505
      2.68496      0.00000      0.19880        -0.065384      0.000000      0.015807
      2.79489      5.52903      1.30896        -0.023459     -0.016202      0.020190
      2.79489     10.52657      1.30896        -0.023459      0.016202      0.020190
      9.41087     11.94314      2.96192        -0.019070     -0.067217      0.080180
      9.41087      4.11246      2.96192        -0.019070      0.067217      0.080180
      1.18470     11.89027      8.62758        -0.059069     -0.012669     -0.090473
      1.18470      4.16533      8.62758        -0.059069      0.012669     -0.090473
      7.87456      0.00000      9.00534        -0.225117      0.000000      0.036090
      3.25375      8.02780      9.24716        -0.006953      0.000000     -0.116916
      5.59708     12.36398      8.22645         0.103392      0.160106     -0.047439
      5.59708      3.69162      8.22645         0.103392     -0.160106     -0.047439
      8.40834     13.28949      7.27768        -0.026594     -0.092362     -0.063974
      8.40834      2.76611      7.27768        -0.026594      0.092362     -0.063974
      3.55467     10.80694      7.70270        -0.006996     -0.024767      0.066058
      3.55467      5.24866      7.70270        -0.006996      0.024767      0.066058
      9.19834      5.40864      0.62188        -0.080223      0.434044      0.040316
      9.19834     10.64696      0.62188        -0.080223     -0.434044      0.040316
      4.69700      2.84278      0.86386         0.091857     -0.042897      0.176900
      4.69700     13.21282      0.86386         0.091857      0.042897      0.176900
      1.49789      8.02780      5.33520        -0.070999      0.000000      0.058516
      8.12953      8.02780      9.91681         0.117883      0.000000     -0.074918
      3.22065     14.20148      6.59498         0.035793     -0.034547      0.010022
      3.22065      1.85412      6.59498         0.035793      0.034547      0.010022
      6.82200      0.00000      4.79362         0.008801      0.000000      0.145844
      0.01876      0.00000      2.12039         0.131362      0.000000      0.222473
      5.49336      6.07650      3.43720        -0.013999      0.013988      0.051459
      5.49336      9.97910      3.43720        -0.013999     -0.013988      0.051459
      3.59671     11.59356      8.99759         0.067191      0.075454     -0.116518
      3.59671      4.46204      8.99759         0.067191     -0.075454     -0.116518
      8.89804     12.09104      8.04950         0.151879     -0.067907      0.130050
      8.89804      3.96456      8.04950         0.151879      0.067907      0.130050
      6.95414     13.11283      7.04573        -0.090547      0.105086     -0.066732
      6.95414      2.94277      7.04573        -0.090547     -0.105086     -0.066732
      8.57220     14.47534      8.24313         0.137041     -0.148866     -0.100114
      8.57220      1.58026      8.24313         0.137041      0.148866     -0.100114
      3.95120      9.39305      8.00103         0.051549     -0.059021     -0.001738
      3.95120      6.66255      8.00103         0.051549      0.059021     -0.001738
      2.17028     10.87498      7.19440        -0.174510     -0.037043     -0.127042
      2.17028      5.18062      7.19440        -0.174510      0.037043     -0.127042
      9.17299     13.52844      6.08330         0.088586      0.147609     -0.031050
      9.17299      2.52716      6.08330         0.088586     -0.147609     -0.031050
      4.57335     11.36439      6.79648        -0.066337     -0.158841     -0.180209
      4.57335      4.69121      6.79648        -0.066337      0.158841     -0.180209
      1.43174      8.02780      8.37071        -0.197183      0.000000      0.087309
      8.16493     10.92608      4.46951         0.057761      0.018622     -0.060057
      8.16493      5.12952      4.46951         0.057761     -0.018622     -0.060057
      1.56890     13.82819      8.90780        -0.086816      0.091564      0.064314
      1.56890      2.22741      8.90780        -0.086816     -0.091564      0.064314
      6.35706     10.61361      9.03394        -0.013376      0.095197      0.034267
      6.35706      5.44199      9.03394        -0.013376     -0.095197      0.034267
      1.37364     10.98524      4.14908         0.008885      0.055011     -0.065492
      1.37364      5.07036      4.14908         0.008885     -0.055011     -0.065492
      3.07214      8.02780      2.33195        -0.024580      0.000000     -0.003342
      4.80578      4.22748      0.37775        -0.006747      0.079338     -0.022002
      4.80578     11.82812      0.37775        -0.006747     -0.079338     -0.022002
      9.34128      3.93295      0.92336         0.079149     -0.066823     -0.119603
      9.34128     12.12265      0.92336         0.079149      0.066823     -0.119603
      0.68269      5.87353     -0.25385        -0.053314     -0.094340      0.041095
      0.68269     10.18207     -0.25385        -0.053314      0.094340      0.041095
      7.87466      5.74995      0.09290         0.005936     -0.055164     -0.094572
      7.87466     10.30565      0.09290         0.005936      0.055164     -0.094572
      4.29161      1.93769     -0.22343        -0.119491     -0.081621      0.063033
      4.29161     14.11791     -0.22343        -0.119491      0.081621      0.063033
      5.99175      2.39253      1.45989        -0.165188     -0.041191      0.039006
      5.99175     13.66307      1.45989        -0.165188      0.041191      0.039006
      9.34940      6.02945      2.03258         0.104093     -0.133683     -0.030984
      9.34940     10.02615      2.03258         0.104093      0.133683     -0.030984
      3.66470      2.78476      2.01335         0.109685      0.022747     -0.234465
      3.66470     13.27084      2.01335         0.109685     -0.022747     -0.234465
      4.99928      8.02780     10.45927        -0.060672      0.000000     -0.007492
      6.28940      0.00000     10.10090        -0.086198      0.000000      0.032123
     -0.44038      0.00000     10.63330        -0.359791      0.000000     -0.282663
      1.31803      2.64271      3.13934         0.079645     -0.069965      0.010122
      1.31803     13.41289      3.13934         0.079645      0.069965      0.010122
      5.96734     13.42408      9.88201        -0.078744      0.005389     -0.084458
      5.96734      2.63152      9.88201        -0.078744     -0.005389     -0.084458
      0.81970     10.60334     10.14192        -0.037695     -0.126928      0.069679
      0.81970      5.45226     10.14192        -0.037695      0.126928      0.069679
      8.01223      2.56288      3.03491         0.042872      0.084419      0.027817
      8.01223     13.49272      3.03491         0.042872     -0.084419      0.027817
      5.49880      0.00000      7.44556         0.148780      0.000000     -0.029413
      1.40842      8.02780      7.35345        -0.017838      0.000000     -0.045948
      0.50657      8.02780      8.70913         0.086038      0.000000     -0.032550
      7.32696     10.56966      4.04177        -0.069628      0.075492      0.047307
      7.32696      5.48594      4.04177        -0.069628     -0.075492      0.047307
      8.70870     10.12533      4.58599         0.019189      0.007603     -0.014861
      8.70870      5.93027      4.58599         0.019189     -0.007603     -0.014861
      2.20087     14.06425      8.11014         0.074982      0.032024      0.080273
      2.20087      1.99135      8.11014         0.074982     -0.032024      0.080273
      0.71067     14.26576      8.67723        -0.059321      0.048118      0.063372
      0.71067      1.78984      8.67723        -0.059321     -0.048118      0.063372
      7.24488     10.20356      8.99623        -0.054910      0.088612     -0.056729
      7.24488      5.85204      8.99623        -0.054910     -0.088612     -0.056729
      5.71326      9.88361      8.91963         0.048051     -0.015012      0.025972
      5.71326      6.17199      8.91963         0.048051      0.015012      0.025972
      1.37007     10.03343      4.40336         0.017303     -0.026267      0.083082
      1.37007      6.02217      4.40336         0.017303      0.026267      0.083082
      1.62997     11.48473      4.94458         0.096759     -0.020140     -0.033642
      1.62997      4.57087      4.94458         0.096759      0.020140     -0.033642
      2.53758      8.02780      3.15024        -0.052771      0.000000      0.012351
      4.00526      8.02780      2.62961        -0.007091      0.000000      0.097332
      4.85551      8.02780     11.42549         0.009086      0.000000     -0.053585
      5.99612      8.02780     10.31655        -0.028883      0.000000     -0.007632
      5.32106      0.00000      8.40003         0.042668      0.000000      0.083514
     -0.67496      0.00000     11.57116         0.026902      0.000000      0.137072
      5.36076      0.00000     10.36749        -0.019716      0.000000      0.193144
      0.52036      0.00000     10.53735         0.384782      0.000000      0.088051
      2.17138      2.75199      2.59756         0.056137      0.045494      0.159573
      2.17138     13.30361      2.59756         0.056137     -0.045494      0.159573
      0.97519      1.77404      2.82557        -0.204198     -0.078658     -0.266354
      0.97519     14.28156      2.82557        -0.204198      0.078658     -0.266354
      5.74221     13.08684     10.76380         0.017393      0.059746     -0.047193
      5.74221      2.96876     10.76380         0.017393     -0.059746     -0.047193
      6.14268     14.41621      9.93097        -0.028857     -0.098289      0.246584
      6.14268      1.63939      9.93097        -0.028857      0.098289      0.246584
     -0.00959     10.06971     10.20097         0.093409      0.001530     -0.065260
     -0.00959      5.98589     10.20097         0.093409     -0.001530     -0.065260
      1.54093      9.95885     10.35935        -0.071696      0.058680      0.096492
      1.54093      6.09675     10.35935        -0.071696     -0.058680      0.096492
      8.41674      1.67342      2.89812         0.012703      0.069953     -0.068966
      8.41674     14.38218      2.89812         0.012703     -0.069953     -0.068966
      7.36358      2.61864      2.26068        -0.065005      0.025737     -0.037865
      7.36358     13.43696      2.26068        -0.065005     -0.025737     -0.037865
      6.40225      0.00000      6.04854         0.096452      0.000000     -0.192586
      4.60434      0.00000      7.00976         0.139493      0.000000      0.108231
 -----------------------------------------------------------------------------------
    total drift:                               -0.001221      0.000000      0.048758


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.9423060451 eV

  energy  without entropy=     -667.8915122353  energy(sigma->0) =     -667.91690914
 
 d Force = 0.6629481E-01[ 0.413E-01, 0.912E-01]  d Energy = 0.6580165E-01 0.493E-03
 d Force =-0.1837198E+02[-0.181E+02,-0.187E+02]  d Ewald  =-0.1837275E+02 0.763E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.065802  1 .order   -0.066295   -0.091241   -0.041349
  (g-gl).g = 0.311E+00      g.g   = 0.327E+00  gl.gl    = 0.337E+00
 g(Force)  = 0.327E+00   g(Stress)= 0.000E+00 ortho     =-0.785E-02
 gamma     =   0.92411
 trial     =   0.28551
 opt step  =   0.52212  (harmonic =   0.52212) maximal distance =0.04417411
 next E    =  -667.959933   (d E  =  -0.08343)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1933442E-01  (-0.1961253E+01)
 number of electron     559.9999900 magnetization 
 augmentation part       34.6731883 magnetization 

  free energy =  -0.659699453431E+03  energy without entropy=  -0.659648005835E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2694158E+00  (-0.2924487E+00)
 number of electron     559.9999911 magnetization 
 augmentation part       34.4270264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1674
  0.1674

  free energy =  -0.659968869259E+03  energy without entropy=  -0.659916257163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1947526E+00  (-0.2555780E+00)
 number of electron     559.9999900 magnetization 
 augmentation part       34.7991283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2770
  0.4358  0.1182

  free energy =  -0.659774116698E+03  energy without entropy=  -0.659751219606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.5782507E-02  (-0.8217666E-01)
 number of electron     559.9999899 magnetization 
 augmentation part       34.5915317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3827
  0.8987  0.1247  0.1247

  free energy =  -0.659768334192E+03  energy without entropy=  -0.659712142998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2740301E-01  (-0.3947910E-01)
 number of electron     559.9999903 magnetization 
 augmentation part       34.6585766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6032
  1.1891  0.9871  0.1183  0.1183

  free energy =  -0.659740931180E+03  energy without entropy=  -0.659691809146E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1635009E-02  (-0.9822354E-02)
 number of electron     559.9999901 magnetization 
 augmentation part       34.6399161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  1.7144  0.7821  0.7821  0.1176  0.1176

  free energy =  -0.659739296171E+03  energy without entropy=  -0.659687489886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1762756E-02  (-0.3695547E-02)
 number of electron     559.9999902 magnetization 
 augmentation part       34.6555747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.2476  0.8352  0.8352  0.1175  0.1175  0.4624

  free energy =  -0.659737533415E+03  energy without entropy=  -0.659686435390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.2848587E-03  (-0.2674113E-03)
 number of electron     559.9999902 magnetization 
 augmentation part       34.6555747 magnetization 

  free energy =  -0.659737248556E+03  energy without entropy=  -0.659685859646E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4882       2 -39.2353       3 -38.3381       4 -38.3381       5 -39.3828
       6 -37.8648       7 -37.3233       8 -37.3233       9 -41.8638      10 -41.8638
      11 -44.6375      12 -44.6375      13 -44.8376      14 -44.8276      15 -44.6442
      16 -44.6442      17 -99.6119      18 -99.6119      19-100.2232      20-100.2232
      21 -96.1818      22 -96.1818      23 -96.2402      24 -96.2402      25 -97.2473
      26 -98.4962      27 -97.1236      28 -97.1236      29 -98.4463      30 -96.5316
      31 -96.0367      32 -96.0367      33 -79.7479      34 -79.7479      35 -79.3257
      36 -79.3257      37 -79.3777      38 -79.3777      39 -79.6103      40 -79.6103
      41 -80.0170      42 -80.0170      43 -79.9120      44 -79.9120      45 -78.6373
      46 -78.6373      47 -79.6617      48 -79.6617      49 -80.0460      50 -78.1408
      51 -78.1408      52 -79.8012      53 -79.8012      54 -80.6107      55 -80.6107
      56 -78.6245      57 -78.6245      58 -77.8323      59 -75.8212      60 -75.8212
      61 -76.0642      62 -76.0642      63 -75.8391      64 -75.8391      65 -75.8129
      66 -75.8129      67 -75.9024      68 -75.9024      69 -76.0594      70 -76.0594
      71 -75.9316      72 -75.9316      73 -76.0247      74 -76.0247      75 -81.0134
      76 -79.7690      77 -81.7222      78 -77.7187      79 -77.7187      80 -80.9270
      81 -80.9270      82 -81.1059      83 -81.1059      84 -77.6384      85 -77.6384
      86 -79.3095      87 -42.6080      88 -43.6792      89 -41.1751      90 -41.1751
      91 -42.2144      92 -42.2144      93 -42.1774      94 -42.1774      95 -43.4771
      96 -43.4771      97 -44.2106      98 -44.2106      99 -44.2547     100 -44.2547
     101 -42.1192     102 -42.1192     103 -42.4974     104 -42.4974     105 -41.8279
     106 -41.6163     107 -44.7538     108 -43.9550     109 -43.5757     110 -45.5977
     111 -44.6847     112 -45.5618     113 -40.5114     114 -40.5114     115 -41.5088
     116 -41.5088     117 -44.9870     118 -44.9870     119 -43.8857     120 -43.8857
     121 -44.4093     122 -44.4093     123 -44.4628     124 -44.4628     125 -41.3516
     126 -41.3516     127 -40.4735     128 -40.4735     129 -41.7449     130 -42.4695
 
 
 
 E-fermi :  -2.1129     XC(G=0):  -4.1850     alpha+bet : -3.1975

 Fermi energy:        -2.1129445856

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0816      2.00000
      2     -31.9635      2.00000
      3     -31.0570      2.00000
      4     -31.0569      2.00000
      5     -30.5824      2.00000
      6     -30.2004      2.00000
      7     -30.0633      2.00000
      8     -30.0620      2.00000
      9     -28.7787      2.00000
     10     -28.7702      2.00000
     11     -27.9924      2.00000
     12     -27.9877      2.00000
     13     -26.4048      2.00000
     14     -25.6316      2.00000
     15     -25.6261      2.00000
     16     -25.6010      2.00000
     17     -25.5190      2.00000
     18     -25.5184      2.00000
     19     -25.2773      2.00000
     20     -25.2618      2.00000
     21     -24.7878      2.00000
     22     -24.7788      2.00000
     23     -24.6326      2.00000
     24     -24.6316      2.00000
     25     -24.6091      2.00000
     26     -24.5940      2.00000
     27     -24.5932      2.00000
     28     -24.4866      2.00000
     29     -24.4419      2.00000
     30     -24.4256      2.00000
     31     -24.4186      2.00000
     32     -24.2102      2.00000
     33     -24.2101      2.00000
     34     -24.1331      2.00000
     35     -23.9549      2.00000
     36     -23.9500      2.00000
     37     -23.8038      2.00000
     38     -23.7783      2.00000
     39     -23.7202      2.00000
     40     -23.6749      2.00000
     41     -23.6630      2.00000
     42     -23.3231      2.00000
     43     -23.3207      2.00000
     44     -22.7986      2.00000
     45     -22.7983      2.00000
     46     -22.5725      2.00000
     47     -22.4201      2.00000
     48     -22.4121      2.00000
     49     -22.2365      2.00000
     50     -22.2340      2.00000
     51     -20.6386      2.00000
     52     -20.6380      2.00000
     53     -20.5681      2.00000
     54     -20.5653      2.00000
     55     -20.5070      2.00000
     56     -20.5058      2.00000
     57     -20.4799      2.00000
     58     -20.4768      2.00000
     59     -20.1780      2.00000
     60     -20.1775      2.00000
     61     -20.0657      2.00000
     62     -20.0614      2.00000
     63     -18.5449      2.00000
     64     -17.9432      2.00000
     65     -16.8163      2.00000
     66     -16.8058      2.00000
     67     -16.7045      2.00000
     68     -16.2119      2.00000
     69     -15.8839      2.00000
     70     -15.8086      2.00000
     71     -15.5969      2.00000
     72     -15.5330      2.00000
     73     -15.5139      2.00000
     74     -15.4579      2.00000
     75     -15.2521      2.00000
     76     -15.2462      2.00000
     77     -14.5883      2.00000
     78     -14.5817      2.00000
     79     -14.5493      2.00000
     80     -14.5458      2.00000
     81     -14.5273      2.00000
     82     -14.5240      2.00000
     83     -14.4520      2.00000
     84     -14.3974      2.00000
     85     -14.1659      2.00000
     86     -14.1273      2.00000
     87     -14.0742      2.00000
     88     -14.0483      2.00000
     89     -14.0454      2.00000
     90     -13.9394      2.00000
     91     -13.7595      2.00000
     92     -13.7555      2.00000
     93     -13.7005      2.00000
     94     -13.6646      2.00000
     95     -13.6628      2.00000
     96     -13.6292      2.00000
     97     -13.5911      2.00000
     98     -13.5653      2.00000
     99     -13.5204      2.00000
    100     -13.5182      2.00000
    101     -13.4753      2.00000
    102     -13.4456      2.00000
    103     -13.3239      2.00000
    104     -13.3096      2.00000
    105     -13.1941      2.00000
    106     -13.1405      2.00000
    107     -12.4939      2.00000
    108     -12.2339      2.00000
    109     -12.1705      2.00000
    110     -12.1415      2.00000
    111     -12.0783      2.00000
    112     -12.0318      2.00000
    113     -11.8024      2.00000
    114     -11.7087      2.00000
    115     -11.7032      2.00000
    116     -11.6286      2.00000
    117     -11.5781      2.00000
    118     -11.5106      2.00000
    119     -11.4909      2.00000
    120     -11.3906      2.00000
    121     -11.3856      2.00000
    122     -11.2320      2.00000
    123     -11.1587      2.00000
    124     -11.0205      2.00000
    125     -10.9643      2.00000
    126     -10.9201      2.00000
    127     -10.9183      2.00000
    128     -10.7852      2.00000
    129     -10.7331      2.00000
    130     -10.7171      2.00000
    131     -10.5986      2.00000
    132     -10.5115      2.00000
    133     -10.4724      2.00000
    134     -10.4118      2.00000
    135     -10.3874      2.00000
    136     -10.3605      2.00000
    137     -10.1288      2.00000
    138     -10.0808      2.00000
    139     -10.0559      2.00000
    140     -10.0136      2.00000
    141      -9.9998      2.00000
    142      -9.9610      2.00000
    143      -9.9088      2.00000
    144      -9.8496      2.00000
    145      -9.6230      2.00000
    146      -9.4941      2.00000
    147      -9.4782      2.00000
    148      -9.4549      2.00000
    149      -9.1923      2.00000
    150      -9.1922      2.00000
    151      -8.7991      2.00000
    152      -8.7508      2.00000
    153      -8.6342      2.00000
    154      -8.5695      2.00000
    155      -8.4789      2.00000
    156      -8.4718      2.00000
    157      -8.4543      2.00000
    158      -8.3927      2.00000
    159      -8.3533      2.00000
    160      -8.2869      2.00000
    161      -8.2261      2.00000
    162      -8.1905      2.00000
    163      -8.1375      2.00000
    164      -8.1087      2.00000
    165      -8.0770      2.00000
    166      -8.0628      2.00000
    167      -8.0574      2.00000
    168      -7.9522      2.00000
    169      -7.9339      2.00000
    170      -7.9295      2.00000
    171      -7.9164      2.00000
    172      -7.8690      2.00000
    173      -7.8664      2.00000
    174      -7.7867      2.00000
    175      -7.7800      2.00000
    176      -7.6892      2.00000
    177      -7.6827      2.00000
    178      -7.6290      2.00000
    179      -7.6265      2.00000
    180      -7.5835      2.00000
    181      -7.5645      2.00000
    182      -7.5329      2.00000
    183      -7.5136      2.00000
    184      -7.4528      2.00000
    185      -7.4336      2.00000
    186      -7.3643      2.00000
    187      -7.3574      2.00000
    188      -7.3226      2.00000
    189      -7.3120      2.00000
    190      -7.3066      2.00000
    191      -7.2918      2.00000
    192      -7.2438      2.00000
    193      -7.2427      2.00000
    194      -7.2119      2.00000
    195      -7.0972      2.00000
    196      -7.0124      2.00000
    197      -7.0061      2.00000
    198      -6.9980      2.00000
    199      -6.9408      2.00000
    200      -6.8407      2.00000
    201      -6.7910      2.00000
    202      -6.6680      2.00000
    203      -6.6439      2.00000
    204      -6.5210      2.00000
    205      -6.5091      2.00000
    206      -6.4100      2.00000
    207      -6.3686      2.00000
    208      -6.3641      2.00000
    209      -6.2836      2.00000
    210      -6.2748      2.00000
    211      -6.2361      2.00000
    212      -6.1752      2.00000
    213      -6.0547      2.00000
    214      -5.9702      2.00000
    215      -5.9379      2.00000
    216      -5.8401      2.00000
    217      -5.8103      2.00000
    218      -5.7163      2.00000
    219      -5.6872      2.00000
    220      -5.6064      2.00000
    221      -5.5722      2.00000
    222      -5.4770      2.00000
    223      -5.4665      2.00000
    224      -5.4221      2.00000
    225      -5.3580      2.00000
    226      -5.2272      2.00000
    227      -5.1741      2.00000
    228      -5.1375      2.00000
    229      -5.1245      2.00000
    230      -5.0514      2.00000
    231      -5.0160      2.00000
    232      -4.9631      2.00000
    233      -4.9231      2.00000
    234      -4.8834      2.00000
    235      -4.8738      2.00000
    236      -4.8660      2.00000
    237      -4.7943      2.00000
    238      -4.7803      2.00000
    239      -4.7544      2.00000
    240      -4.6395      2.00000
    241      -4.5645      2.00000
    242      -4.5571      2.00000
    243      -4.5244      2.00000
    244      -4.4719      2.00000
    245      -4.4038      2.00000
    246      -4.3554      2.00000
    247      -4.3395      2.00000
    248      -4.3262      2.00000
    249      -4.2822      2.00000
    250      -4.2758      2.00000
    251      -4.2566      2.00000
    252      -4.2379      2.00000
    253      -4.2009      2.00000
    254      -4.1632      2.00000
    255      -4.1607      2.00000
    256      -4.1327      2.00000
    257      -4.1166      2.00000
    258      -4.0706      2.00000
    259      -4.0210      2.00000
    260      -4.0176      2.00000
    261      -4.0018      2.00000
    262      -3.9007      2.00000
    263      -3.8372      2.00000
    264      -3.8184      2.00000
    265      -3.7625      2.00000
    266      -3.7496      2.00000
    267      -3.7001      2.00000
    268      -3.5930      2.00000
    269      -2.5589      2.00000
    270      -2.5035      2.00000
    271      -2.4140      2.00000
    272      -2.4024      2.00000
    273      -2.3158      2.00000
    274      -2.3038      2.00000
    275      -2.2247      1.99842
    276      -2.2110      1.99446
    277      -2.2003      1.98650
    278      -2.1813      1.94674
    279      -2.1576      1.79341
    280      -2.1481      1.67933
    281      -2.1351      1.46875
    282      -1.0701      0.00000
    283      -0.3682      0.00000
    284      -0.0370      0.00000
    285       0.2113      0.00000
    286       0.3830      0.00000
    287       0.4163      0.00000
    288       0.6902      0.00000
    289       0.9887      0.00000
    290       1.1583      0.00000
    291       1.2634      0.00000
    292       1.4051      0.00000
    293       1.5228      0.00000
    294       1.5850      0.00000
    295       1.8536      0.00000
    296       1.8886      0.00000
    297       1.9831      0.00000
    298       2.0997      0.00000
    299       2.1653      0.00000
    300       2.2142      0.00000
    301       2.2618      0.00000
    302       2.3301      0.00000
    303       2.3588      0.00000
    304       2.4419      0.00000
    305       2.4744      0.00000
    306       2.5108      0.00000
    307       2.5459      0.00000
    308       2.6057      0.00000
    309       2.6464      0.00000
    310       2.7060      0.00000
    311       2.7802      0.00000
    312       2.8135      0.00000
    313       2.8447      0.00000
    314       2.9253      0.00000
    315       2.9366      0.00000
    316       2.9740      0.00000
    317       3.0440      0.00000
    318       3.0989      0.00000
    319       3.1457      0.00000
    320       3.1537      0.00000
    321       3.2094      0.00000
    322       3.2659      0.00000
    323       3.2954      0.00000
    324       3.3753      0.00000
    325       3.3770      0.00000
    326       3.4478      0.00000
    327       3.4739      0.00000
    328       3.4968      0.00000
    329       3.5486      0.00000
    330       3.5680      0.00000
    331       3.5796      0.00000
    332       3.6525      0.00000
    333       3.7038      0.00000
    334       3.7469      0.00000
    335       3.7837      0.00000
    336       3.8144      0.00000
    337       3.8316      0.00000
    338       3.8353      0.00000
    339       3.8924      0.00000
    340       3.9083      0.00000
    341       3.9308      0.00000
    342       3.9336      0.00000
    343       3.9568      0.00000
    344       3.9659      0.00000
    345       4.0065      0.00000
    346       4.0924      0.00000
    347       4.1240      0.00000
    348       4.1671      0.00000
    349       4.1784      0.00000
    350       4.2241      0.00000
    351       4.2466      0.00000
    352       4.3044      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0816      2.00000
      2     -31.9635      2.00000
      3     -31.0570      2.00000
      4     -31.0569      2.00000
      5     -30.5824      2.00000
      6     -30.2004      2.00000
      7     -30.0633      2.00000
      8     -30.0620      2.00000
      9     -28.7786      2.00000
     10     -28.7701      2.00000
     11     -27.9926      2.00000
     12     -27.9878      2.00000
     13     -26.4048      2.00000
     14     -25.6318      2.00000
     15     -25.6263      2.00000
     16     -25.6010      2.00000
     17     -25.5190      2.00000
     18     -25.5183      2.00000
     19     -25.2771      2.00000
     20     -25.2616      2.00000
     21     -24.7871      2.00000
     22     -24.7779      2.00000
     23     -24.6328      2.00000
     24     -24.6318      2.00000
     25     -24.6101      2.00000
     26     -24.5937      2.00000
     27     -24.5929      2.00000
     28     -24.4900      2.00000
     29     -24.4441      2.00000
     30     -24.4219      2.00000
     31     -24.4146      2.00000
     32     -24.2121      2.00000
     33     -24.2119      2.00000
     34     -24.1334      2.00000
     35     -23.9542      2.00000
     36     -23.9495      2.00000
     37     -23.8036      2.00000
     38     -23.7784      2.00000
     39     -23.7203      2.00000
     40     -23.6750      2.00000
     41     -23.6630      2.00000
     42     -23.3231      2.00000
     43     -23.3208      2.00000
     44     -22.7987      2.00000
     45     -22.7983      2.00000
     46     -22.5725      2.00000
     47     -22.4313      2.00000
     48     -22.4233      2.00000
     49     -22.2239      2.00000
     50     -22.2214      2.00000
     51     -20.6386      2.00000
     52     -20.6379      2.00000
     53     -20.5672      2.00000
     54     -20.5644      2.00000
     55     -20.5040      2.00000
     56     -20.5030      2.00000
     57     -20.4829      2.00000
     58     -20.4796      2.00000
     59     -20.1813      2.00000
     60     -20.1806      2.00000
     61     -20.0658      2.00000
     62     -20.0614      2.00000
     63     -18.5450      2.00000
     64     -17.9431      2.00000
     65     -16.8163      2.00000
     66     -16.8062      2.00000
     67     -16.7047      2.00000
     68     -16.2113      2.00000
     69     -15.8840      2.00000
     70     -15.8086      2.00000
     71     -15.5968      2.00000
     72     -15.5334      2.00000
     73     -15.5140      2.00000
     74     -15.4582      2.00000
     75     -15.2521      2.00000
     76     -15.2457      2.00000
     77     -14.5866      2.00000
     78     -14.5813      2.00000
     79     -14.5478      2.00000
     80     -14.5453      2.00000
     81     -14.5269      2.00000
     82     -14.5231      2.00000
     83     -14.4518      2.00000
     84     -14.3901      2.00000
     85     -14.1659      2.00000
     86     -14.0974      2.00000
     87     -14.0848      2.00000
     88     -14.0483      2.00000
     89     -14.0459      2.00000
     90     -13.9631      2.00000
     91     -13.7656      2.00000
     92     -13.7563      2.00000
     93     -13.7016      2.00000
     94     -13.6640      2.00000
     95     -13.6629      2.00000
     96     -13.6244      2.00000
     97     -13.5949      2.00000
     98     -13.5646      2.00000
     99     -13.5199      2.00000
    100     -13.5191      2.00000
    101     -13.4872      2.00000
    102     -13.4604      2.00000
    103     -13.3547      2.00000
    104     -13.2920      2.00000
    105     -13.1622      2.00000
    106     -13.1246      2.00000
    107     -12.5012      2.00000
    108     -12.1976      2.00000
    109     -12.1464      2.00000
    110     -12.1420      2.00000
    111     -12.1212      2.00000
    112     -12.0602      2.00000
    113     -11.7863      2.00000
    114     -11.7452      2.00000
    115     -11.7281      2.00000
    116     -11.6854      2.00000
    117     -11.5819      2.00000
    118     -11.5017      2.00000
    119     -11.4977      2.00000
    120     -11.3278      2.00000
    121     -11.3038      2.00000
    122     -11.2317      2.00000
    123     -11.1628      2.00000
    124     -10.9261      2.00000
    125     -10.9212      2.00000
    126     -10.8050      2.00000
    127     -10.8028      2.00000
    128     -10.8008      2.00000
    129     -10.7264      2.00000
    130     -10.7099      2.00000
    131     -10.6201      2.00000
    132     -10.5232      2.00000
    133     -10.4989      2.00000
    134     -10.4531      2.00000
    135     -10.4421      2.00000
    136     -10.3857      2.00000
    137     -10.3718      2.00000
    138     -10.3063      2.00000
    139     -10.1204      2.00000
    140     -10.0627      2.00000
    141     -10.0455      2.00000
    142     -10.0069      2.00000
    143      -9.8923      2.00000
    144      -9.8763      2.00000
    145      -9.4944      2.00000
    146      -9.4687      2.00000
    147      -9.3074      2.00000
    148      -9.2617      2.00000
    149      -9.1342      2.00000
    150      -9.1261      2.00000
    151      -8.8357      2.00000
    152      -8.7998      2.00000
    153      -8.6263      2.00000
    154      -8.5636      2.00000
    155      -8.5367      2.00000
    156      -8.5003      2.00000
    157      -8.4677      2.00000
    158      -8.4493      2.00000
    159      -8.3564      2.00000
    160      -8.3197      2.00000
    161      -8.2616      2.00000
    162      -8.1640      2.00000
    163      -8.1452      2.00000
    164      -8.1311      2.00000
    165      -8.0902      2.00000
    166      -8.0051      2.00000
    167      -7.9994      2.00000
    168      -7.9239      2.00000
    169      -7.9181      2.00000
    170      -7.9006      2.00000
    171      -7.8686      2.00000
    172      -7.8619      2.00000
    173      -7.8385      2.00000
    174      -7.7903      2.00000
    175      -7.7692      2.00000
    176      -7.7544      2.00000
    177      -7.7473      2.00000
    178      -7.6531      2.00000
    179      -7.6003      2.00000
    180      -7.5794      2.00000
    181      -7.5595      2.00000
    182      -7.5296      2.00000
    183      -7.4713      2.00000
    184      -7.4538      2.00000
    185      -7.4308      2.00000
    186      -7.3852      2.00000
    187      -7.3437      2.00000
    188      -7.3336      2.00000
    189      -7.3033      2.00000
    190      -7.2995      2.00000
    191      -7.2727      2.00000
    192      -7.2562      2.00000
    193      -7.2510      2.00000
    194      -7.2174      2.00000
    195      -7.1048      2.00000
    196      -7.0255      2.00000
    197      -7.0128      2.00000
    198      -7.0072      2.00000
    199      -6.9595      2.00000
    200      -6.8216      2.00000
    201      -6.7844      2.00000
    202      -6.6454      2.00000
    203      -6.6135      2.00000
    204      -6.5277      2.00000
    205      -6.5100      2.00000
    206      -6.4499      2.00000
    207      -6.3585      2.00000
    208      -6.3522      2.00000
    209      -6.2917      2.00000
    210      -6.2808      2.00000
    211      -6.2302      2.00000
    212      -6.1872      2.00000
    213      -6.0445      2.00000
    214      -5.9721      2.00000
    215      -5.9299      2.00000
    216      -5.8281      2.00000
    217      -5.8010      2.00000
    218      -5.7184      2.00000
    219      -5.6850      2.00000
    220      -5.5983      2.00000
    221      -5.5627      2.00000
    222      -5.4762      2.00000
    223      -5.4595      2.00000
    224      -5.4143      2.00000
    225      -5.3606      2.00000
    226      -5.2147      2.00000
    227      -5.1791      2.00000
    228      -5.1435      2.00000
    229      -5.1351      2.00000
    230      -5.0595      2.00000
    231      -5.0129      2.00000
    232      -4.9836      2.00000
    233      -4.9501      2.00000
    234      -4.8858      2.00000
    235      -4.8800      2.00000
    236      -4.8688      2.00000
    237      -4.8272      2.00000
    238      -4.7920      2.00000
    239      -4.7751      2.00000
    240      -4.6584      2.00000
    241      -4.5623      2.00000
    242      -4.5400      2.00000
    243      -4.5226      2.00000
    244      -4.4673      2.00000
    245      -4.4030      2.00000
    246      -4.3522      2.00000
    247      -4.3519      2.00000
    248      -4.3298      2.00000
    249      -4.3062      2.00000
    250      -4.2779      2.00000
    251      -4.2301      2.00000
    252      -4.2073      2.00000
    253      -4.1874      2.00000
    254      -4.1760      2.00000
    255      -4.1577      2.00000
    256      -4.1293      2.00000
    257      -4.1149      2.00000
    258      -4.0675      2.00000
    259      -4.0408      2.00000
    260      -4.0294      2.00000
    261      -4.0114      2.00000
    262      -3.9386      2.00000
    263      -3.8379      2.00000
    264      -3.8175      2.00000
    265      -3.7756      2.00000
    266      -3.7439      2.00000
    267      -3.6947      2.00000
    268      -3.5941      2.00000
    269      -2.5600      2.00000
    270      -2.5045      2.00000
    271      -2.4064      2.00000
    272      -2.3949      2.00000
    273      -2.3052      2.00000
    274      -2.2951      2.00000
    275      -2.2343      1.99940
    276      -2.2181      1.99707
    277      -2.2061      1.99161
    278      -2.1869      1.96355
    279      -2.1542      1.75701
    280      -2.1326      1.42140
    281      -2.0053      0.00232
    282      -0.8148      0.00000
    283      -0.4909      0.00000
    284      -0.2267      0.00000
    285      -0.1951      0.00000
    286       0.1629      0.00000
    287       0.7870      0.00000
    288       0.9534      0.00000
    289       1.0508      0.00000
    290       1.1579      0.00000
    291       1.2439      0.00000
    292       1.3481      0.00000
    293       1.5771      0.00000
    294       1.6363      0.00000
    295       1.8110      0.00000
    296       1.8540      0.00000
    297       1.9569      0.00000
    298       2.0212      0.00000
    299       2.0737      0.00000
    300       2.1341      0.00000
    301       2.2985      0.00000
    302       2.3812      0.00000
    303       2.4274      0.00000
    304       2.4750      0.00000
    305       2.5283      0.00000
    306       2.6267      0.00000
    307       2.6712      0.00000
    308       2.7178      0.00000
    309       2.7537      0.00000
    310       2.8017      0.00000
    311       2.8093      0.00000
    312       2.8379      0.00000
    313       2.8631      0.00000
    314       2.9420      0.00000
    315       2.9844      0.00000
    316       3.0246      0.00000
    317       3.0488      0.00000
    318       3.0943      0.00000
    319       3.1559      0.00000
    320       3.1879      0.00000
    321       3.2283      0.00000
    322       3.2771      0.00000
    323       3.2998      0.00000
    324       3.3524      0.00000
    325       3.3752      0.00000
    326       3.4173      0.00000
    327       3.4465      0.00000
    328       3.4787      0.00000
    329       3.5060      0.00000
    330       3.5146      0.00000
    331       3.5790      0.00000
    332       3.5844      0.00000
    333       3.6129      0.00000
    334       3.6507      0.00000
    335       3.6749      0.00000
    336       3.7418      0.00000
    337       3.7683      0.00000
    338       3.7767      0.00000
    339       3.8409      0.00000
    340       3.8989      0.00000
    341       3.9115      0.00000
    342       3.9510      0.00000
    343       4.0025      0.00000
    344       4.0136      0.00000
    345       4.0430      0.00000
    346       4.0440      0.00000
    347       4.1091      0.00000
    348       4.1247      0.00000
    349       4.1449      0.00000
    350       4.1901      0.00000
    351       4.1979      0.00000
    352       4.2899      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.641  -0.327   0.000  -0.002   0.004   0.000  -0.002   0.004
 -0.327  -1.844   0.000  -0.002   0.005   0.000  -0.002   0.005
  0.000   0.000 -17.299   0.000  -0.000 -17.033   0.000  -0.000
 -0.002  -0.002   0.000 -17.316  -0.004   0.000 -17.049  -0.004
  0.004   0.005  -0.000  -0.004 -17.319  -0.000  -0.004 -17.052
  0.000   0.000 -17.033   0.000  -0.000 -16.764   0.000  -0.000
 -0.002  -0.002   0.000 -17.049  -0.004   0.000 -16.780  -0.004
  0.004   0.005  -0.000  -0.004 -17.052  -0.000  -0.004 -16.783
 -0.000  -0.000   0.004   0.000   0.000   0.004   0.000   0.000
  0.000   0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.003
 -0.004  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.001
 -0.008  -0.002  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.038   0.070   0.000   0.039  -0.071   0.000   0.000   0.002   0.003   0.006
 -0.006   0.194   0.000   0.058  -0.151   0.000  -0.038   0.110   0.000   0.000  -0.008  -0.013  -0.017
  0.000   0.000   3.998   0.000   0.000  -1.863   0.000   0.000  -0.063   0.062   0.000   0.000   0.000
 -0.038   0.058   0.000   2.750  -0.478   0.000  -0.810   0.420   0.000   0.000  -0.005  -0.015  -0.041
  0.070  -0.151   0.000  -0.478   2.534   0.000   0.420  -0.629   0.000   0.000   0.027  -0.015   0.003
  0.000   0.000  -1.863   0.000   0.000   1.744   0.000   0.000   0.050  -0.051   0.000   0.000   0.000
  0.039  -0.038   0.000  -0.810   0.420   0.000   0.880  -0.365   0.000   0.000   0.010   0.007   0.036
 -0.071   0.110   0.000   0.420  -0.629   0.000  -0.365   0.732   0.000   0.000  -0.019   0.016  -0.010
  0.000   0.000  -0.063   0.000   0.000   0.050   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.062   0.000   0.000  -0.051   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000  -0.005   0.027   0.000   0.010  -0.019   0.000   0.000   0.002  -0.001   0.001
  0.003  -0.013   0.000  -0.015  -0.015   0.000   0.007   0.016   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.017   0.000  -0.041   0.003   0.000   0.036  -0.010   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196238
  Edisp (eV):   -8.22258

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89336.55008 87831.89975-99870.64082    -0.00000     0.00000    59.73439
  Hartree 98419.05440 97610.87433-86413.45837     0.00000    -0.00000   117.59435
  E(xc)   -2501.14817 -2505.39516 -2506.04934     0.00000     0.00000    -0.11546
  Local  ************************178548.21960     0.00000     0.00000  -189.80922
  n-local  -662.32893  -676.99517  -680.02984    -0.00000    -0.00000    -3.22053
  augment   149.60209   159.97213   162.74215     0.00000     0.00000    -0.43083
  Kinetic 10098.83513 10293.04106 10293.19236    -0.00000    -0.00000    17.25526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.54259    -9.28963    -6.87690    -0.00000     0.00000     0.19053
  -------------------------------------------------------------------------------------
  Total      -1.62790     6.36700    -4.25324     0.00000     0.00000     1.19849
  in kB      -0.70788     2.76864    -1.84949     0.00000     0.00000     0.52116
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.151E+03 -.273E-11 0.828E+03   -.149E+03 0.363E-13 -.829E+03   -.175E+01 0.000E+00 0.881E+00   -.910E-01 -.723E-12 0.897E-01
   -.148E+03 -.113E-11 -.369E+02   0.148E+03 -.305E-13 0.334E+02   0.152E+00 0.000E+00 0.313E+01   -.320E-01 -.187E-11 0.180E+00
   0.555E+02 -.461E+02 0.142E+03   -.557E+02 0.458E+02 -.146E+03   0.101E+00 0.265E+00 0.324E+01   -.165E-01 0.301E-01 0.674E-01
   0.555E+02 0.461E+02 0.142E+03   -.557E+02 -.458E+02 -.146E+03   0.101E+00 -.265E+00 0.324E+01   -.165E-01 -.301E-01 0.674E-01
   -.103E+03 -.885E-13 0.355E+02   0.103E+03 -.413E-13 -.364E+02   -.212E+00 0.000E+00 0.982E+00   0.279E-01 0.687E-12 0.763E-01
   0.160E+03 -.113E-11 0.109E+04   -.156E+03 0.196E-17 -.109E+04   -.331E+01 0.000E+00 0.409E+00   0.294E-01 0.465E-12 -.551E-01
   -.783E+02 -.105E+03 0.907E+03   0.788E+02 0.105E+03 -.909E+03   -.522E+00 0.138E+00 0.136E+01   0.125E+00 -.573E-01 0.340E-01
   -.783E+02 0.105E+03 0.907E+03   0.788E+02 -.105E+03 -.909E+03   -.522E+00 -.138E+00 0.136E+01   0.125E+00 0.573E-01 0.340E-01
   0.351E+01 -.104E+02 0.864E+02   -.369E+01 0.105E+02 -.883E+02   0.151E+00 -.234E+00 0.199E+01   0.252E-03 0.207E-01 0.278E-01
   0.351E+01 0.104E+02 0.864E+02   -.369E+01 -.105E+02 -.883E+02   0.151E+00 0.234E+00 0.199E+01   0.252E-03 -.207E-01 0.278E-01
   0.821E+01 0.315E+01 -.208E+03   -.927E+01 -.243E+01 0.208E+03   0.105E+01 -.671E+00 0.580E+00   0.451E-02 -.221E-01 0.279E-01
   0.821E+01 -.315E+01 -.208E+03   -.927E+01 0.243E+01 0.208E+03   0.105E+01 0.671E+00 0.580E+00   0.451E-02 0.221E-01 0.279E-01
   0.349E+01 0.283E-12 -.208E+03   -.264E+01 -.169E-13 0.208E+03   -.104E+01 0.000E+00 0.383E+00   0.404E-03 0.108E-12 0.136E-01
   0.199E+02 0.876E-12 -.274E+03   -.198E+02 0.788E-14 0.272E+03   -.332E-01 0.000E+00 0.236E+01   -.148E-01 0.874E-13 0.433E-01
   0.445E+01 -.203E+02 -.172E+03   -.281E+01 0.196E+02 0.171E+03   -.160E+01 0.856E+00 0.613E+00   -.298E-02 -.130E-01 0.218E-01
   0.445E+01 0.203E+02 -.172E+03   -.281E+01 -.196E+02 0.171E+03   -.160E+01 -.856E+00 0.613E+00   -.298E-02 0.130E-01 0.218E-01
   0.955E+00 0.293E+02 -.322E+03   0.176E+01 -.301E+02 0.315E+03   -.242E+01 0.896E+00 0.643E+01   -.286E-02 -.209E-01 0.826E-01
   0.955E+00 -.293E+02 -.322E+03   0.176E+01 0.301E+02 0.315E+03   -.242E+01 -.896E+00 0.643E+01   -.286E-02 0.209E-01 0.826E-01
   0.146E+02 0.360E+01 -.378E+03   -.143E+02 -.119E+01 0.377E+03   -.182E+00 -.242E+01 0.789E+00   -.154E-01 -.548E-01 0.120E+00
   0.146E+02 -.360E+01 -.378E+03   -.143E+02 0.119E+01 0.377E+03   -.182E+00 0.242E+01 0.789E+00   -.154E-01 0.548E-01 0.120E+00
   0.214E+02 0.734E+01 0.724E+03   -.223E+02 -.563E+01 -.727E+03   0.720E+00 -.109E+01 0.352E+01   0.604E-02 -.106E+00 0.633E-01
   0.214E+02 -.734E+01 0.724E+03   -.223E+02 0.563E+01 -.727E+03   0.720E+00 0.109E+01 0.352E+01   0.604E-02 0.106E+00 0.633E-01
   -.184E+02 0.420E+02 0.670E+03   0.195E+02 -.404E+02 -.674E+03   -.127E+01 -.150E+01 0.446E+01   0.193E-01 -.485E-01 -.316E-01
   -.184E+02 -.420E+02 0.670E+03   0.195E+02 0.404E+02 -.674E+03   -.127E+01 0.150E+01 0.446E+01   0.193E-01 0.485E-01 -.316E-01
   0.120E+03 -.110E-12 -.202E+02   -.120E+03 0.407E-13 0.197E+02   0.172E+00 0.000E+00 0.430E+00   0.739E-02 -.423E-12 0.166E+00
   -.199E+02 0.337E-11 -.808E+03   0.199E+02 -.665E-14 0.808E+03   0.831E-01 0.000E+00 -.602E+00   0.448E-01 0.424E-12 0.612E-01
   -.115E+02 -.806E+02 -.210E+03   0.119E+02 0.805E+02 0.209E+03   -.363E+00 0.735E-01 0.127E+01   0.173E-01 -.127E-01 0.824E-01
   -.115E+02 0.806E+02 -.210E+03   0.119E+02 -.805E+02 0.209E+03   -.363E+00 -.735E-01 0.127E+01   0.173E-01 0.127E-01 0.824E-01
   0.432E+02 -.509E-12 0.174E+03   -.419E+02 0.622E-14 -.178E+03   -.131E+01 0.000E+00 0.429E+01   0.532E-02 0.764E-12 0.581E-01
   0.340E+02 0.819E-12 0.674E+03   -.345E+02 -.355E-13 -.676E+03   0.746E+00 0.000E+00 0.175E+01   -.122E-01 0.976E-12 0.232E-01
   -.112E+02 -.557E+02 0.291E+03   0.107E+02 0.556E+02 -.292E+03   0.472E+00 0.184E+00 0.854E+00   -.329E-01 -.253E-01 0.104E+00
   -.112E+02 0.557E+02 0.291E+03   0.107E+02 -.556E+02 -.292E+03   0.472E+00 -.184E+00 0.854E+00   -.329E-01 0.253E-01 0.104E+00
   0.788E+01 -.154E+03 -.892E+03   -.772E+01 0.175E+03 0.930E+03   -.970E-01 -.205E+02 -.386E+02   -.315E-01 -.926E-01 0.765E-01
   0.788E+01 0.154E+03 -.892E+03   -.772E+01 -.175E+03 0.930E+03   -.970E-01 0.205E+02 -.386E+02   -.315E-01 0.926E-01 0.765E-01
   -.537E+02 0.273E+03 -.580E+03   0.583E+02 -.308E+03 0.599E+03   -.445E+01 0.351E+02 -.185E+02   0.133E-01 -.364E-01 0.832E-01
   -.537E+02 -.273E+03 -.580E+03   0.583E+02 0.308E+03 0.599E+03   -.445E+01 -.351E+02 -.185E+02   0.133E-01 0.364E-01 0.832E-01
   0.230E+03 0.426E+02 -.216E+03   -.269E+03 -.441E+02 0.199E+03   0.388E+02 0.167E+01 0.165E+02   -.770E-02 -.242E-01 0.699E-01
   0.230E+03 -.426E+02 -.216E+03   -.269E+03 0.441E+02 0.199E+03   0.388E+02 -.167E+01 0.165E+02   -.770E-02 0.242E-01 0.699E-01
   -.392E+02 -.165E+03 -.629E+03   0.460E+02 0.187E+03 0.649E+03   -.665E+01 -.220E+02 -.205E+02   0.638E-03 -.177E-01 0.605E-01
   -.392E+02 0.165E+03 -.629E+03   0.460E+02 -.187E+03 0.649E+03   -.665E+01 0.220E+02 -.205E+02   0.638E-03 0.177E-01 0.605E-01
   -.875E+02 0.207E+03 -.482E+03   0.102E+03 -.243E+03 0.483E+03   -.142E+02 0.366E+02 -.163E+01   -.532E-01 -.537E-01 0.164E+00
   -.875E+02 -.207E+03 -.482E+03   0.102E+03 0.243E+03 0.483E+03   -.142E+02 -.366E+02 -.163E+01   -.532E-01 0.537E-01 0.164E+00
   0.257E+03 0.102E+02 -.194E+03   -.298E+03 -.132E+02 0.169E+03   0.409E+02 0.300E+01 0.242E+02   0.185E-01 -.434E-01 0.129E+00
   0.257E+03 -.102E+02 -.194E+03   -.298E+03 0.132E+02 0.169E+03   0.409E+02 -.300E+01 0.242E+02   0.185E-01 0.434E-01 0.129E+00
   -.148E+03 -.355E+02 0.778E+02   0.175E+03 0.429E+02 -.122E+03   -.271E+02 -.734E+01 0.447E+02   0.155E-01 0.498E-02 0.701E-01
   -.148E+03 0.355E+02 0.778E+02   0.175E+03 -.429E+02 -.122E+03   -.271E+02 0.734E+01 0.447E+02   0.155E-01 -.498E-02 0.701E-01
   -.173E+03 -.705E+02 -.366E+02   0.202E+03 0.850E+02 -.537E+00   -.291E+02 -.146E+02 0.369E+02   -.129E-01 -.248E-01 0.987E-01
   -.173E+03 0.705E+02 -.366E+02   0.202E+03 -.850E+02 -.537E+00   -.291E+02 0.146E+02 0.369E+02   -.129E-01 0.248E-01 0.987E-01
   0.104E+03 0.120E-11 -.538E+03   -.784E+02 0.313E-13 0.551E+03   -.258E+02 0.000E+00 -.131E+02   0.691E-01 0.895E-13 0.259E+00
   0.318E+02 0.642E+02 -.164E+01   -.284E+02 -.253E+02 0.152E+02   -.343E+01 -.389E+02 -.137E+02   -.111E-01 0.150E-01 0.100E+00
   0.318E+02 -.642E+02 -.164E+01   -.284E+02 0.253E+02 0.152E+02   -.343E+01 0.389E+02 -.137E+02   -.111E-01 -.150E-01 0.100E+00
   -.941E+02 -.555E+02 -.740E+03   0.109E+03 0.444E+02 0.770E+03   -.154E+02 0.113E+02 -.298E+02   -.110E-01 -.336E-01 0.523E-01
   -.941E+02 0.555E+02 -.740E+03   0.109E+03 -.444E+02 0.770E+03   -.154E+02 -.113E+02 -.298E+02   -.110E-01 0.336E-01 0.523E-01
   -.961E+02 0.238E+02 -.665E+03   0.891E+02 0.109E+02 0.675E+03   0.683E+01 -.345E+02 -.996E+01   -.169E-01 -.397E-01 0.741E-01
   -.961E+02 -.238E+02 -.665E+03   0.891E+02 -.109E+02 0.675E+03   0.683E+01 0.345E+02 -.996E+01   -.169E-01 0.397E-01 0.741E-01
   -.328E+02 0.274E+02 0.131E+03   0.277E+02 -.144E+02 -.168E+03   0.507E+01 -.128E+02 0.373E+02   0.303E-01 0.142E-01 0.938E-01
   -.328E+02 -.274E+02 0.131E+03   0.277E+02 0.144E+02 -.168E+03   0.507E+01 0.128E+02 0.373E+02   0.303E-01 -.142E-01 0.938E-01
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 -----------------------------------------------------------------------------------------------
   0.628E+02 0.286E-10 -.225E+03   -.469E-12 -.472E-12 -.156E-11   -.629E+02 0.000E+00 0.220E+03   0.914E-01 0.292E-11 0.518E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.15358      8.02780      1.34435         0.184860      0.000000     -0.012722
      4.69857      8.02780      5.51929        -0.048106      0.000000     -0.056845
      5.39649     13.06598      4.08315        -0.064447      0.012188      0.140686
      5.39649      2.98962      4.08315        -0.064447     -0.012188      0.140686
      0.94029      0.00000      5.05932         0.053382      0.000000      0.135482
      2.67763      0.00000      0.19152        -0.068261      0.000000      0.021353
      2.79767      5.53322      1.30286        -0.012250     -0.025774      0.031518
      2.79767     10.52238      1.30286        -0.012250      0.025774      0.031518
      9.41526     11.94706      2.95582        -0.009127     -0.089847      0.140776
      9.41526      4.10854      2.95582        -0.009127      0.089847      0.140776
      1.18874     11.89324      8.62848        -0.057100     -0.016664     -0.108874
      1.18874      4.16236      8.62848        -0.057100      0.016664     -0.108874
      7.86789      0.00000      9.00450        -0.219442      0.000000      0.016253
      3.25265      8.02780      9.24786         0.006009      0.000000     -0.160423
      5.59838     12.36478      8.22062         0.063554      0.175151     -0.006576
      5.59838      3.69082      8.22062         0.063554     -0.175151     -0.006576
      8.40787     13.28779      7.28158         0.264904      0.090895     -0.528588
      8.40787      2.76781      7.28158         0.264904     -0.090895     -0.528588
      3.55106     10.80704      7.70091         0.147035     -0.113762      0.100049
      3.55106      5.24856      7.70091         0.147035      0.113762      0.100049
      9.20193      5.40895      0.62172        -0.131201      0.529077      0.111555
      9.20193     10.64665      0.62172        -0.131201     -0.529077      0.111555
      4.69553      2.84029      0.86593        -0.155735     -0.009442      0.348026
      4.69553     13.21531      0.86593        -0.155735      0.009442      0.348026
      1.48727      8.02780      5.33728        -0.066908      0.000000      0.084216
      8.13276      8.02780      9.92889         0.117956      0.000000     -0.074748
      3.22946     14.20368      6.60257         0.033085     -0.039668      0.017752
      3.22946      1.85192      6.60257         0.033085      0.039668      0.017752
      6.83035      0.00000      4.79749         0.026566      0.000000      0.067689
      0.01550      0.00000      2.13009         0.128157      0.000000      0.189325
      5.49075      6.07539      3.44188        -0.015737      0.014492      0.042376
      5.49075      9.98021      3.44188        -0.015737     -0.014492      0.042376
      3.59229     11.59262      8.99652         0.053843      0.068785     -0.109802
      3.59229      4.46298      8.99652         0.053843     -0.068785     -0.109802
      8.90123     12.09125      8.04748         0.151187     -0.156425      0.215256
      8.90123      3.96435      8.04748         0.151187      0.156425      0.215256
      6.95609     13.11047      7.04330        -0.124941      0.092495     -0.054075
      6.95609      2.94513      7.04330        -0.124941     -0.092495     -0.054075
      8.57070     14.47438      8.24522         0.107284     -0.142338     -0.055741
      8.57070      1.58122      8.24522         0.107284      0.142338     -0.055741
      3.94848      9.39064      7.99793         0.034735      0.033372      0.002386
      3.94848      6.66496      7.99793         0.034735     -0.033372      0.002386
      2.16983     10.87493      7.19157        -0.275709     -0.023826     -0.156675
      2.16983      5.18067      7.19157        -0.275709      0.023826     -0.156675
      9.17871     13.53223      6.08342        -0.119830      0.076367      0.287990
      9.17871      2.52337      6.08342        -0.119830     -0.076367      0.287990
      4.57187     11.36464      6.79631        -0.078196     -0.169882     -0.169803
      4.57187      4.69096      6.79631        -0.078196      0.169882     -0.169803
      1.42990      8.02780      8.37575        -0.038497      0.000000     -0.069573
      8.16744     10.92609      4.46682         0.050839      0.070198     -0.059889
      8.16744      5.12951      4.46682         0.050839     -0.070198     -0.059889
      1.56542     13.83104      8.90981        -0.080499      0.099957      0.065831
      1.56542      2.22456      8.90981        -0.080499     -0.099957      0.065831
      6.35694     10.61621      9.03868        -0.120358      0.163234      0.031391
      6.35694      5.43939      9.03868        -0.120358     -0.163234      0.031391
      1.37690     10.98546      4.14615         0.013464      0.153108     -0.094725
      1.37690      5.07014      4.14615         0.013464     -0.153108     -0.094725
      3.06603      8.02780      2.33532         0.159767      0.000000     -0.066353
      4.80941      4.22174      0.38197         0.021691      0.218593     -0.089532
      4.80941     11.83386      0.38197         0.021691     -0.218593     -0.089532
      9.34713      3.93310      0.92353         0.079875     -0.026488     -0.164969
      9.34713     12.12250      0.92353         0.079875      0.026488     -0.164969
      0.68612      5.87836     -0.25389        -0.134022     -0.126903      0.065910
      0.68612     10.17724     -0.25389        -0.134022      0.126903      0.065910
      7.87305      5.74835      0.09890         0.115743     -0.080936     -0.095278
      7.87305     10.30725      0.09890         0.115743      0.080936     -0.095278
      4.28763      1.93785     -0.21832        -0.150112     -0.177261     -0.050007
      4.28763     14.11775     -0.21832        -0.150112      0.177261     -0.050007
      5.97812      2.38538      1.47102         0.072454     -0.104855      0.104296
      5.97812     13.67022      1.47102         0.072454      0.104855      0.104296
      9.35251      6.03277      2.03539         0.106249     -0.208223     -0.148968
      9.35251     10.02283      2.03539         0.106249      0.208223     -0.148968
      3.65642      2.79082      2.01495         0.167484      0.007554     -0.298758
      3.65642     13.26478      2.01495         0.167484     -0.007554     -0.298758
      4.99613      8.02780     10.45965        -0.071448      0.000000     -0.044890
      6.28233      0.00000     10.10277         0.090341      0.000000      0.001450
     -0.44306      0.00000     10.62930        -0.491085      0.000000     -0.217790
      1.31899      2.64179      3.12834         0.163104      0.019015      0.034054
      1.31899     13.41381      3.12834         0.163104     -0.019015      0.034054
      5.95979     13.42810      9.88091        -0.047969      0.049444     -0.167196
      5.95979      2.62750      9.88091        -0.047969     -0.049444     -0.167196
      0.81659     10.60551     10.13873        -0.111770     -0.230648      0.089973
      0.81659      5.45009     10.13873        -0.111770      0.230648      0.089973
      8.01716      2.56244      3.03596        -0.136640      0.088924     -0.175214
      8.01716     13.49316      3.03596        -0.136640     -0.088924     -0.175214
      5.50732      0.00000      7.45265         0.134513      0.000000     -0.086362
      1.40523      8.02780      7.35423        -0.021880      0.000000      0.060056
      0.50965      8.02780      8.71668        -0.068756      0.000000      0.005004
      7.32834     10.57481      4.04016        -0.101391      0.069040      0.035638
      7.32834      5.48079      4.04016        -0.101391     -0.069040      0.035638
      8.70733     10.12281      4.57395         0.063406     -0.034938     -0.004960
      8.70733      5.93279      4.57395         0.063406      0.034938     -0.004960
      2.19839     14.06910      8.11489         0.091238      0.031087      0.072938
      2.19839      1.98650      8.11489         0.091238     -0.031087      0.072938
      0.70705     14.26697      8.67690        -0.069600      0.051375      0.066003
      0.70705      1.78863      8.67690        -0.069600     -0.051375      0.066003
      7.24604     10.21599      8.99590         0.046268      0.032018     -0.062805
      7.24604      5.83961      8.99590         0.046268     -0.032018     -0.062805
      5.71754      9.88289      8.92184         0.047704     -0.014287      0.021227
      5.71754      6.17271      8.92184         0.047704      0.014287      0.021227
      1.37237     10.03657      4.40279         0.012547     -0.104087      0.109824
      1.37237      6.01903      4.40279         0.012547      0.104087      0.109824
      1.63829     11.48881      4.93757         0.089128     -0.028234     -0.037027
      1.63829      4.56679      4.93757         0.089128      0.028234     -0.037027
      2.53147      8.02780      3.15057        -0.119516      0.000000      0.109286
      4.00131      8.02780      2.63481        -0.118890      0.000000      0.061965
      4.84893      8.02780     11.42433         0.010415      0.000000     -0.002971
      5.99289      8.02780     10.32020        -0.013528      0.000000     -0.010377
      5.32950      0.00000      8.40659         0.011283      0.000000      0.123114
     -0.68125      0.00000     11.56715         0.043149      0.000000      0.093944
      5.36223      0.00000     10.38751        -0.163228      0.000000      0.230577
      0.51581      0.00000     10.53620         0.493949      0.000000      0.075293
      2.17292      2.74151      2.58042         0.045590      0.089909      0.193430
      2.17292     13.31409      2.58042         0.045590     -0.089909      0.193430
      0.97529      1.77403      2.82388        -0.270629     -0.196506     -0.288796
      0.97529     14.28157      2.82388        -0.270629      0.196506     -0.288796
      5.74580     13.08168     10.76017         0.000955      0.033160      0.024057
      5.74580      2.97392     10.76017         0.000955     -0.033160      0.024057
      6.14025     14.42040      9.93774        -0.052457     -0.144230      0.226830
      6.14025      1.63520      9.93774        -0.052457      0.144230      0.226830
     -0.01012     10.06143     10.18801         0.171676      0.070858     -0.067293
     -0.01012      5.99417     10.18801         0.171676     -0.070858     -0.067293
      1.53935      9.96444     10.36211        -0.081625      0.086028      0.088899
      1.53935      6.09116     10.36211        -0.081625     -0.086028      0.088899
      8.41977      1.67282      2.89093         0.015578      0.074953     -0.052271
      8.41977     14.38278      2.89093         0.015578     -0.074953     -0.052271
      7.36183      2.62056      2.25960         0.065146      0.009468      0.132470
      7.36183     13.43504      2.25960         0.065146     -0.009468      0.132470
      6.40829      0.00000      6.04714         0.078262      0.000000     -0.119045
      4.61263      0.00000      7.01454         0.182085      0.000000      0.140448
 -----------------------------------------------------------------------------------
    total drift:                                0.008411      0.000000      0.026906


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -667.9598294186 eV

  energy  without entropy=     -667.9084405086  energy(sigma->0) =     -667.93413496
 
 d Force = 0.1752241E-01[ 0.777E-03, 0.343E-01]  d Energy = 0.1752337E-01-0.963E-06
 d Force =-0.1477923E+02[-0.146E+02,-0.150E+02]  d Ewald  =-0.1477965E+02 0.414E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5459893E-02  (-0.3505092E+01)
 number of electron     559.9999915 magnetization 
 augmentation part       34.6725093 magnetization 

  free energy =  -0.659742993308E+03  energy without entropy=  -0.659692211836E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1206412E+00  (-0.1260612E+00)
 number of electron     559.9999916 magnetization 
 augmentation part       34.4953593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4010
  0.4010

  free energy =  -0.659863634481E+03  energy without entropy=  -0.659787786660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2694270E-01  (-0.1245674E+00)
 number of electron     559.9999914 magnetization 
 augmentation part       34.8145673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5134
  0.8764  0.1504

  free energy =  -0.659890577186E+03  energy without entropy=  -0.659876583914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2529030E-01  (-0.7549675E-01)
 number of electron     559.9999918 magnetization 
 augmentation part       34.6037764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4006
  0.9131  0.1581  0.1307

  free energy =  -0.659865286890E+03  energy without entropy=  -0.659817205964E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.4735564E-01  (-0.1238074E-01)
 number of electron     559.9999916 magnetization 
 augmentation part       34.6583547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  1.1905  1.0829  0.2008  0.1286

  free energy =  -0.659817931248E+03  energy without entropy=  -0.659768115211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1052484E-01  (-0.2270255E-01)
 number of electron     559.9999914 magnetization 
 augmentation part       34.6229649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  1.4411  1.0799  0.3640  0.2504  0.1291

  free energy =  -0.659828456090E+03  energy without entropy=  -0.659778845762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1271708E-01  (-0.1141930E-01)
 number of electron     559.9999915 magnetization 
 augmentation part       34.6476244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.1287  0.9163  0.9163  0.3276  0.2585  0.1291

  free energy =  -0.659815739006E+03  energy without entropy=  -0.659764504884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.4862191E-03  (-0.1861462E-03)
 number of electron     559.9999915 magnetization 
 augmentation part       34.6476244 magnetization 

  free energy =  -0.659816225225E+03  energy without entropy=  -0.659764850029E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4926       2 -39.2159       3 -38.3437       4 -38.3437       5 -39.3848
       6 -37.8755       7 -37.3066       8 -37.3066       9 -41.8312      10 -41.8312
      11 -44.6198      12 -44.6198      13 -44.8468      14 -44.8341      15 -44.6452
      16 -44.6452      17 -99.6135      18 -99.6135      19-100.2145      20-100.2145
      21 -96.1693      22 -96.1693      23 -96.2405      24 -96.2405      25 -97.2385
      26 -98.4832      27 -97.1319      28 -97.1319      29 -98.4540      30 -96.5604
      31 -96.0253      32 -96.0253      33 -79.7637      34 -79.7637      35 -79.3020
      36 -79.3020      37 -79.3780      38 -79.3780      39 -79.5844      40 -79.5844
      41 -80.0198      42 -80.0198      43 -79.8684      44 -79.8684      45 -78.6815
      46 -78.6815      47 -79.6485      48 -79.6485      49 -80.0421      50 -78.1230
      51 -78.1230      52 -79.7980      53 -79.7980      54 -80.6299      55 -80.6299
      56 -78.5993      57 -78.5993      58 -77.8287      59 -75.8019      60 -75.8019
      61 -76.0162      62 -76.0162      63 -75.8294      64 -75.8294      65 -75.8115
      66 -75.8115      67 -75.8869      68 -75.8869      69 -76.0774      70 -76.0774
      71 -75.9278      72 -75.9278      73 -76.0511      74 -76.0511      75 -81.0338
      76 -79.7804      77 -81.7020      78 -77.6762      79 -77.6762      80 -80.9175
      81 -80.9175      82 -81.1004      83 -81.1004      84 -77.6343      85 -77.6343
      86 -79.2879      87 -42.5659      88 -43.7229      89 -41.1638      90 -41.1638
      91 -42.1864      92 -42.1864      93 -42.1843      94 -42.1843      95 -43.4689
      96 -43.4689      97 -44.2261      98 -44.2261      99 -44.2692     100 -44.2692
     101 -42.0743     102 -42.0743     103 -42.4766     104 -42.4766     105 -41.8046
     106 -41.6160     107 -44.7780     108 -43.9708     109 -43.5096     110 -45.5354
     111 -44.6674     112 -45.3887     113 -40.4591     114 -40.4591     115 -41.4474
     116 -41.4474     117 -44.9657     118 -44.9657     119 -43.8833     120 -43.8833
     121 -44.4221     122 -44.4221     123 -44.4982     124 -44.4982     125 -41.3238
     126 -41.3238     127 -40.4630     128 -40.4630     129 -41.7994     130 -42.4711
 
 
 
 E-fermi :  -2.1074     XC(G=0):  -4.1914     alpha+bet : -3.1975

 Fermi energy:        -2.1074162613

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0834      2.00000
      2     -31.9447      2.00000
      3     -31.0625      2.00000
      4     -31.0625      2.00000
      5     -30.5933      2.00000
      6     -30.2047      2.00000
      7     -30.0468      2.00000
      8     -30.0454      2.00000
      9     -28.7523      2.00000
     10     -28.7435      2.00000
     11     -27.9781      2.00000
     12     -27.9734      2.00000
     13     -26.3197      2.00000
     14     -25.6490      2.00000
     15     -25.6435      2.00000
     16     -25.5952      2.00000
     17     -25.5401      2.00000
     18     -25.5099      2.00000
     19     -25.2890      2.00000
     20     -25.2750      2.00000
     21     -24.7388      2.00000
     22     -24.7274      2.00000
     23     -24.6571      2.00000
     24     -24.6561      2.00000
     25     -24.6065      2.00000
     26     -24.5722      2.00000
     27     -24.5713      2.00000
     28     -24.4837      2.00000
     29     -24.4402      2.00000
     30     -24.4212      2.00000
     31     -24.4142      2.00000
     32     -24.2149      2.00000
     33     -24.2147      2.00000
     34     -24.1184      2.00000
     35     -23.9473      2.00000
     36     -23.9432      2.00000
     37     -23.7597      2.00000
     38     -23.7424      2.00000
     39     -23.7167      2.00000
     40     -23.7023      2.00000
     41     -23.6902      2.00000
     42     -23.2908      2.00000
     43     -23.2885      2.00000
     44     -22.7804      2.00000
     45     -22.7801      2.00000
     46     -22.5622      2.00000
     47     -22.3810      2.00000
     48     -22.3723      2.00000
     49     -22.2083      2.00000
     50     -22.2060      2.00000
     51     -20.5923      2.00000
     52     -20.5909      2.00000
     53     -20.5847      2.00000
     54     -20.5835      2.00000
     55     -20.5034      2.00000
     56     -20.5007      2.00000
     57     -20.4780      2.00000
     58     -20.4759      2.00000
     59     -20.2292      2.00000
     60     -20.2288      2.00000
     61     -20.0529      2.00000
     62     -20.0489      2.00000
     63     -18.5774      2.00000
     64     -17.9281      2.00000
     65     -16.8123      2.00000
     66     -16.8053      2.00000
     67     -16.7100      2.00000
     68     -16.2428      2.00000
     69     -15.8712      2.00000
     70     -15.7962      2.00000
     71     -15.6002      2.00000
     72     -15.5350      2.00000
     73     -15.4965      2.00000
     74     -15.4615      2.00000
     75     -15.2333      2.00000
     76     -15.2291      2.00000
     77     -14.5928      2.00000
     78     -14.5866      2.00000
     79     -14.5542      2.00000
     80     -14.5507      2.00000
     81     -14.5334      2.00000
     82     -14.5290      2.00000
     83     -14.3981      2.00000
     84     -14.3324      2.00000
     85     -14.1777      2.00000
     86     -14.1200      2.00000
     87     -14.0587      2.00000
     88     -14.0574      2.00000
     89     -14.0543      2.00000
     90     -13.9338      2.00000
     91     -13.7592      2.00000
     92     -13.7454      2.00000
     93     -13.7056      2.00000
     94     -13.6481      2.00000
     95     -13.6460      2.00000
     96     -13.6318      2.00000
     97     -13.5765      2.00000
     98     -13.5491      2.00000
     99     -13.5044      2.00000
    100     -13.5023      2.00000
    101     -13.4728      2.00000
    102     -13.4386      2.00000
    103     -13.3392      2.00000
    104     -13.3239      2.00000
    105     -13.1989      2.00000
    106     -13.1457      2.00000
    107     -12.5053      2.00000
    108     -12.2342      2.00000
    109     -12.1639      2.00000
    110     -12.1455      2.00000
    111     -12.0767      2.00000
    112     -12.0142      2.00000
    113     -11.7897      2.00000
    114     -11.6973      2.00000
    115     -11.6891      2.00000
    116     -11.6126      2.00000
    117     -11.5761      2.00000
    118     -11.5010      2.00000
    119     -11.4808      2.00000
    120     -11.3860      2.00000
    121     -11.3764      2.00000
    122     -11.2020      2.00000
    123     -11.1277      2.00000
    124     -11.0182      2.00000
    125     -10.9611      2.00000
    126     -10.9283      2.00000
    127     -10.9231      2.00000
    128     -10.7888      2.00000
    129     -10.7256      2.00000
    130     -10.7053      2.00000
    131     -10.6157      2.00000
    132     -10.4868      2.00000
    133     -10.4439      2.00000
    134     -10.4055      2.00000
    135     -10.3788      2.00000
    136     -10.3439      2.00000
    137     -10.1386      2.00000
    138     -10.0678      2.00000
    139     -10.0436      2.00000
    140     -10.0114      2.00000
    141      -9.9886      2.00000
    142      -9.9299      2.00000
    143      -9.8997      2.00000
    144      -9.8379      2.00000
    145      -9.6047      2.00000
    146      -9.4835      2.00000
    147      -9.4499      2.00000
    148      -9.4451      2.00000
    149      -9.1795      2.00000
    150      -9.1793      2.00000
    151      -8.7932      2.00000
    152      -8.7457      2.00000
    153      -8.6202      2.00000
    154      -8.5598      2.00000
    155      -8.4639      2.00000
    156      -8.4541      2.00000
    157      -8.4358      2.00000
    158      -8.3804      2.00000
    159      -8.3443      2.00000
    160      -8.2759      2.00000
    161      -8.2156      2.00000
    162      -8.1829      2.00000
    163      -8.1293      2.00000
    164      -8.0995      2.00000
    165      -8.0617      2.00000
    166      -8.0503      2.00000
    167      -8.0469      2.00000
    168      -7.9464      2.00000
    169      -7.9194      2.00000
    170      -7.9172      2.00000
    171      -7.9019      2.00000
    172      -7.8676      2.00000
    173      -7.8599      2.00000
    174      -7.8059      2.00000
    175      -7.7897      2.00000
    176      -7.6900      2.00000
    177      -7.6790      2.00000
    178      -7.6311      2.00000
    179      -7.6212      2.00000
    180      -7.5841      2.00000
    181      -7.5607      2.00000
    182      -7.5223      2.00000
    183      -7.5099      2.00000
    184      -7.4452      2.00000
    185      -7.4262      2.00000
    186      -7.3684      2.00000
    187      -7.3632      2.00000
    188      -7.3282      2.00000
    189      -7.3198      2.00000
    190      -7.3041      2.00000
    191      -7.2917      2.00000
    192      -7.2301      2.00000
    193      -7.2290      2.00000
    194      -7.2141      2.00000
    195      -7.0925      2.00000
    196      -7.0065      2.00000
    197      -7.0024      2.00000
    198      -6.9826      2.00000
    199      -6.9209      2.00000
    200      -6.8376      2.00000
    201      -6.7868      2.00000
    202      -6.6658      2.00000
    203      -6.6399      2.00000
    204      -6.5115      2.00000
    205      -6.4991      2.00000
    206      -6.3976      2.00000
    207      -6.3551      2.00000
    208      -6.3500      2.00000
    209      -6.2772      2.00000
    210      -6.2696      2.00000
    211      -6.2241      2.00000
    212      -6.1769      2.00000
    213      -6.0435      2.00000
    214      -5.9553      2.00000
    215      -5.9277      2.00000
    216      -5.8213      2.00000
    217      -5.7845      2.00000
    218      -5.7262      2.00000
    219      -5.6794      2.00000
    220      -5.6216      2.00000
    221      -5.5974      2.00000
    222      -5.4683      2.00000
    223      -5.4613      2.00000
    224      -5.4294      2.00000
    225      -5.3570      2.00000
    226      -5.2167      2.00000
    227      -5.1574      2.00000
    228      -5.1305      2.00000
    229      -5.1264      2.00000
    230      -5.0603      2.00000
    231      -5.0192      2.00000
    232      -4.9525      2.00000
    233      -4.9087      2.00000
    234      -4.8654      2.00000
    235      -4.8628      2.00000
    236      -4.8591      2.00000
    237      -4.7839      2.00000
    238      -4.7678      2.00000
    239      -4.7524      2.00000
    240      -4.6477      2.00000
    241      -4.5830      2.00000
    242      -4.5793      2.00000
    243      -4.5354      2.00000
    244      -4.4842      2.00000
    245      -4.4053      2.00000
    246      -4.3581      2.00000
    247      -4.3423      2.00000
    248      -4.3255      2.00000
    249      -4.2933      2.00000
    250      -4.2785      2.00000
    251      -4.2586      2.00000
    252      -4.2370      2.00000
    253      -4.1980      2.00000
    254      -4.1718      2.00000
    255      -4.1646      2.00000
    256      -4.1343      2.00000
    257      -4.1085      2.00000
    258      -4.0589      2.00000
    259      -4.0147      2.00000
    260      -4.0146      2.00000
    261      -3.9975      2.00000
    262      -3.8915      2.00000
    263      -3.8268      2.00000
    264      -3.8080      2.00000
    265      -3.7531      2.00000
    266      -3.7390      2.00000
    267      -3.6873      2.00000
    268      -3.5836      2.00000
    269      -2.5443      2.00000
    270      -2.4898      2.00000
    271      -2.4207      2.00000
    272      -2.4077      2.00000
    273      -2.3121      2.00000
    274      -2.2996      2.00000
    275      -2.2185      1.99833
    276      -2.2053      1.99436
    277      -2.1944      1.98614
    278      -2.1750      1.94419
    279      -2.1525      1.79817
    280      -2.1421      1.67280
    281      -2.1294      1.46670
    282      -1.0861      0.00000
    283      -0.3628      0.00000
    284      -0.0511      0.00000
    285       0.2112      0.00000
    286       0.3824      0.00000
    287       0.4167      0.00000
    288       0.6888      0.00000
    289       0.9861      0.00000
    290       1.1471      0.00000
    291       1.2570      0.00000
    292       1.4045      0.00000
    293       1.5340      0.00000
    294       1.5843      0.00000
    295       1.8484      0.00000
    296       1.8847      0.00000
    297       1.9768      0.00000
    298       2.0885      0.00000
    299       2.1576      0.00000
    300       2.2105      0.00000
    301       2.2519      0.00000
    302       2.3312      0.00000
    303       2.3598      0.00000
    304       2.4337      0.00000
    305       2.4712      0.00000
    306       2.5267      0.00000
    307       2.5400      0.00000
    308       2.6096      0.00000
    309       2.6430      0.00000
    310       2.7164      0.00000
    311       2.7717      0.00000
    312       2.8108      0.00000
    313       2.8418      0.00000
    314       2.9221      0.00000
    315       2.9326      0.00000
    316       2.9692      0.00000
    317       3.0311      0.00000
    318       3.0991      0.00000
    319       3.1478      0.00000
    320       3.1574      0.00000
    321       3.1996      0.00000
    322       3.2634      0.00000
    323       3.2977      0.00000
    324       3.3605      0.00000
    325       3.3680      0.00000
    326       3.4418      0.00000
    327       3.4593      0.00000
    328       3.4842      0.00000
    329       3.5427      0.00000
    330       3.5658      0.00000
    331       3.5816      0.00000
    332       3.6346      0.00000
    333       3.6918      0.00000
    334       3.7409      0.00000
    335       3.7773      0.00000
    336       3.8044      0.00000
    337       3.8286      0.00000
    338       3.8344      0.00000
    339       3.8904      0.00000
    340       3.9015      0.00000
    341       3.9275      0.00000
    342       3.9313      0.00000
    343       3.9469      0.00000
    344       3.9691      0.00000
    345       4.0005      0.00000
    346       4.0684      0.00000
    347       4.1192      0.00000
    348       4.1675      0.00000
    349       4.1753      0.00000
    350       4.2158      0.00000
    351       4.2421      0.00000
    352       4.3105      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0834      2.00000
      2     -31.9447      2.00000
      3     -31.0625      2.00000
      4     -31.0625      2.00000
      5     -30.5933      2.00000
      6     -30.2047      2.00000
      7     -30.0468      2.00000
      8     -30.0454      2.00000
      9     -28.7522      2.00000
     10     -28.7435      2.00000
     11     -27.9782      2.00000
     12     -27.9736      2.00000
     13     -26.3197      2.00000
     14     -25.6492      2.00000
     15     -25.6437      2.00000
     16     -25.5952      2.00000
     17     -25.5401      2.00000
     18     -25.5099      2.00000
     19     -25.2887      2.00000
     20     -25.2748      2.00000
     21     -24.7379      2.00000
     22     -24.7264      2.00000
     23     -24.6571      2.00000
     24     -24.6561      2.00000
     25     -24.6074      2.00000
     26     -24.5721      2.00000
     27     -24.5712      2.00000
     28     -24.4869      2.00000
     29     -24.4421      2.00000
     30     -24.4179      2.00000
     31     -24.4104      2.00000
     32     -24.2167      2.00000
     33     -24.2163      2.00000
     34     -24.1187      2.00000
     35     -23.9467      2.00000
     36     -23.9428      2.00000
     37     -23.7595      2.00000
     38     -23.7425      2.00000
     39     -23.7155      2.00000
     40     -23.7037      2.00000
     41     -23.6901      2.00000
     42     -23.2908      2.00000
     43     -23.2885      2.00000
     44     -22.7804      2.00000
     45     -22.7801      2.00000
     46     -22.5622      2.00000
     47     -22.3940      2.00000
     48     -22.3854      2.00000
     49     -22.1935      2.00000
     50     -22.1912      2.00000
     51     -20.5909      2.00000
     52     -20.5894      2.00000
     53     -20.5853      2.00000
     54     -20.5842      2.00000
     55     -20.5004      2.00000
     56     -20.4976      2.00000
     57     -20.4812      2.00000
     58     -20.4792      2.00000
     59     -20.2325      2.00000
     60     -20.2319      2.00000
     61     -20.0530      2.00000
     62     -20.0489      2.00000
     63     -18.5774      2.00000
     64     -17.9280      2.00000
     65     -16.8127      2.00000
     66     -16.8053      2.00000
     67     -16.7102      2.00000
     68     -16.2422      2.00000
     69     -15.8713      2.00000
     70     -15.7961      2.00000
     71     -15.6001      2.00000
     72     -15.5354      2.00000
     73     -15.4967      2.00000
     74     -15.4618      2.00000
     75     -15.2334      2.00000
     76     -15.2286      2.00000
     77     -14.5914      2.00000
     78     -14.5863      2.00000
     79     -14.5527      2.00000
     80     -14.5502      2.00000
     81     -14.5331      2.00000
     82     -14.5283      2.00000
     83     -14.3882      2.00000
     84     -14.3352      2.00000
     85     -14.1777      2.00000
     86     -14.0893      2.00000
     87     -14.0651      2.00000
     88     -14.0587      2.00000
     89     -14.0568      2.00000
     90     -13.9589      2.00000
     91     -13.7599      2.00000
     92     -13.7507      2.00000
     93     -13.7065      2.00000
     94     -13.6476      2.00000
     95     -13.6461      2.00000
     96     -13.6285      2.00000
     97     -13.5790      2.00000
     98     -13.5485      2.00000
     99     -13.5039      2.00000
    100     -13.5030      2.00000
    101     -13.4973      2.00000
    102     -13.4403      2.00000
    103     -13.3681      2.00000
    104     -13.3067      2.00000
    105     -13.1692      2.00000
    106     -13.1303      2.00000
    107     -12.5122      2.00000
    108     -12.1980      2.00000
    109     -12.1463      2.00000
    110     -12.1449      2.00000
    111     -12.1162      2.00000
    112     -12.0408      2.00000
    113     -11.7765      2.00000
    114     -11.7330      2.00000
    115     -11.7145      2.00000
    116     -11.6700      2.00000
    117     -11.5804      2.00000
    118     -11.4898      2.00000
    119     -11.4851      2.00000
    120     -11.3249      2.00000
    121     -11.2971      2.00000
    122     -11.1997      2.00000
    123     -11.1306      2.00000
    124     -10.9312      2.00000
    125     -10.9281      2.00000
    126     -10.8068      2.00000
    127     -10.8046      2.00000
    128     -10.8029      2.00000
    129     -10.7152      2.00000
    130     -10.7010      2.00000
    131     -10.6415      2.00000
    132     -10.5002      2.00000
    133     -10.4760      2.00000
    134     -10.4253      2.00000
    135     -10.4237      2.00000
    136     -10.3720      2.00000
    137     -10.3612      2.00000
    138     -10.2812      2.00000
    139     -10.1304      2.00000
    140     -10.0515      2.00000
    141     -10.0341      2.00000
    142     -10.0146      2.00000
    143      -9.8843      2.00000
    144      -9.8706      2.00000
    145      -9.4844      2.00000
    146      -9.4574      2.00000
    147      -9.2740      2.00000
    148      -9.2255      2.00000
    149      -9.1224      2.00000
    150      -9.1144      2.00000
    151      -8.8293      2.00000
    152      -8.7948      2.00000
    153      -8.6104      2.00000
    154      -8.5574      2.00000
    155      -8.5168      2.00000
    156      -8.4910      2.00000
    157      -8.4453      2.00000
    158      -8.4371      2.00000
    159      -8.3468      2.00000
    160      -8.3063      2.00000
    161      -8.2527      2.00000
    162      -8.1599      2.00000
    163      -8.1321      2.00000
    164      -8.1163      2.00000
    165      -8.0803      2.00000
    166      -7.9943      2.00000
    167      -7.9892      2.00000
    168      -7.9231      2.00000
    169      -7.9067      2.00000
    170      -7.8915      2.00000
    171      -7.8646      2.00000
    172      -7.8602      2.00000
    173      -7.8325      2.00000
    174      -7.7916      2.00000
    175      -7.7845      2.00000
    176      -7.7518      2.00000
    177      -7.7427      2.00000
    178      -7.6486      2.00000
    179      -7.5972      2.00000
    180      -7.5816      2.00000
    181      -7.5579      2.00000
    182      -7.5196      2.00000
    183      -7.4657      2.00000
    184      -7.4466      2.00000
    185      -7.4219      2.00000
    186      -7.3929      2.00000
    187      -7.3542      2.00000
    188      -7.3320      2.00000
    189      -7.3145      2.00000
    190      -7.3040      2.00000
    191      -7.2692      2.00000
    192      -7.2377      2.00000
    193      -7.2346      2.00000
    194      -7.2249      2.00000
    195      -7.0998      2.00000
    196      -7.0195      2.00000
    197      -7.0037      2.00000
    198      -6.9963      2.00000
    199      -6.9417      2.00000
    200      -6.8160      2.00000
    201      -6.7804      2.00000
    202      -6.6426      2.00000
    203      -6.6085      2.00000
    204      -6.5180      2.00000
    205      -6.5002      2.00000
    206      -6.4355      2.00000
    207      -6.3449      2.00000
    208      -6.3430      2.00000
    209      -6.2803      2.00000
    210      -6.2750      2.00000
    211      -6.2202      2.00000
    212      -6.1888      2.00000
    213      -6.0337      2.00000
    214      -5.9570      2.00000
    215      -5.9196      2.00000
    216      -5.8104      2.00000
    217      -5.7772      2.00000
    218      -5.7256      2.00000
    219      -5.6777      2.00000
    220      -5.6146      2.00000
    221      -5.5859      2.00000
    222      -5.4695      2.00000
    223      -5.4532      2.00000
    224      -5.4182      2.00000
    225      -5.3595      2.00000
    226      -5.2013      2.00000
    227      -5.1615      2.00000
    228      -5.1448      2.00000
    229      -5.1295      2.00000
    230      -5.0691      2.00000
    231      -5.0151      2.00000
    232      -4.9738      2.00000
    233      -4.9425      2.00000
    234      -4.8730      2.00000
    235      -4.8721      2.00000
    236      -4.8568      2.00000
    237      -4.8193      2.00000
    238      -4.7800      2.00000
    239      -4.7755      2.00000
    240      -4.6694      2.00000
    241      -4.5751      2.00000
    242      -4.5515      2.00000
    243      -4.5347      2.00000
    244      -4.4797      2.00000
    245      -4.4022      2.00000
    246      -4.3522      2.00000
    247      -4.3518      2.00000
    248      -4.3328      2.00000
    249      -4.3237      2.00000
    250      -4.2784      2.00000
    251      -4.2321      2.00000
    252      -4.2167      2.00000
    253      -4.1903      2.00000
    254      -4.1727      2.00000
    255      -4.1472      2.00000
    256      -4.1340      2.00000
    257      -4.1118      2.00000
    258      -4.0590      2.00000
    259      -4.0390      2.00000
    260      -4.0255      2.00000
    261      -4.0050      2.00000
    262      -3.9283      2.00000
    263      -3.8291      2.00000
    264      -3.8064      2.00000
    265      -3.7665      2.00000
    266      -3.7332      2.00000
    267      -3.6820      2.00000
    268      -3.5851      2.00000
    269      -2.5457      2.00000
    270      -2.4912      2.00000
    271      -2.4136      2.00000
    272      -2.4006      2.00000
    273      -2.3022      2.00000
    274      -2.2915      2.00000
    275      -2.2261      1.99921
    276      -2.2104      1.99643
    277      -2.2011      1.99197
    278      -2.1815      1.96387
    279      -2.1493      1.76381
    280      -2.1271      1.42212
    281      -1.9975      0.00188
    282      -0.8283      0.00000
    283      -0.5099      0.00000
    284      -0.2279      0.00000
    285      -0.1863      0.00000
    286       0.1596      0.00000
    287       0.7882      0.00000
    288       0.9484      0.00000
    289       1.0503      0.00000
    290       1.1582      0.00000
    291       1.2435      0.00000
    292       1.3543      0.00000
    293       1.5627      0.00000
    294       1.6229      0.00000
    295       1.8156      0.00000
    296       1.8605      0.00000
    297       1.9213      0.00000
    298       2.0181      0.00000
    299       2.0918      0.00000
    300       2.1395      0.00000
    301       2.2824      0.00000
    302       2.3855      0.00000
    303       2.4409      0.00000
    304       2.4748      0.00000
    305       2.5257      0.00000
    306       2.6353      0.00000
    307       2.6680      0.00000
    308       2.7148      0.00000
    309       2.7613      0.00000
    310       2.7987      0.00000
    311       2.8024      0.00000
    312       2.8267      0.00000
    313       2.8536      0.00000
    314       2.9277      0.00000
    315       2.9681      0.00000
    316       3.0310      0.00000
    317       3.0494      0.00000
    318       3.0927      0.00000
    319       3.1607      0.00000
    320       3.1832      0.00000
    321       3.2267      0.00000
    322       3.2800      0.00000
    323       3.2868      0.00000
    324       3.3227      0.00000
    325       3.3698      0.00000
    326       3.4090      0.00000
    327       3.4428      0.00000
    328       3.4690      0.00000
    329       3.4979      0.00000
    330       3.5103      0.00000
    331       3.5652      0.00000
    332       3.5763      0.00000
    333       3.6136      0.00000
    334       3.6484      0.00000
    335       3.6579      0.00000
    336       3.7207      0.00000
    337       3.7566      0.00000
    338       3.7620      0.00000
    339       3.8276      0.00000
    340       3.8903      0.00000
    341       3.9057      0.00000
    342       3.9493      0.00000
    343       4.0001      0.00000
    344       4.0064      0.00000
    345       4.0377      0.00000
    346       4.0439      0.00000
    347       4.1142      0.00000
    348       4.1196      0.00000
    349       4.1509      0.00000
    350       4.1740      0.00000
    351       4.1921      0.00000
    352       4.2864      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.641  -0.328   0.000  -0.002   0.004   0.000  -0.002   0.003
 -0.328  -1.843   0.000  -0.002   0.005   0.000  -0.002   0.005
  0.000   0.000 -17.300   0.000   0.000 -17.034   0.000   0.000
 -0.002  -0.002   0.000 -17.317  -0.004   0.000 -17.051  -0.004
  0.004   0.005   0.000  -0.004 -17.320   0.000  -0.004 -17.053
  0.000   0.000 -17.034   0.000   0.000 -16.765   0.000   0.000
 -0.002  -0.002   0.000 -17.051  -0.004   0.000 -16.781  -0.004
  0.003   0.005   0.000  -0.004 -17.053   0.000  -0.004 -16.784
  0.000   0.000   0.004   0.000   0.000   0.004   0.000   0.000
  0.000   0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.008  -0.002  -0.000   0.000   0.005  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.038   0.069   0.000   0.038  -0.070   0.000   0.000   0.002   0.002   0.006
 -0.006   0.195   0.000   0.061  -0.153   0.000  -0.041   0.113   0.000   0.000  -0.009  -0.013  -0.017
  0.000   0.000   4.003   0.000   0.000  -1.868   0.000   0.000  -0.064   0.063   0.000   0.000   0.000
 -0.038   0.061   0.000   2.744  -0.469   0.000  -0.805   0.413   0.000   0.000  -0.005  -0.015  -0.041
  0.069  -0.153   0.000  -0.469   2.537   0.000   0.413  -0.632   0.000   0.000   0.027  -0.016   0.003
  0.000   0.000  -1.868   0.000   0.000   1.749   0.000   0.000   0.051  -0.052   0.000   0.000   0.000
  0.038  -0.041   0.000  -0.805   0.413   0.000   0.875  -0.359   0.000   0.000   0.009   0.007   0.036
 -0.070   0.113   0.000   0.413  -0.632   0.000  -0.359   0.735   0.000   0.000  -0.020   0.016  -0.010
  0.000   0.000  -0.064   0.000   0.000   0.051   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.063   0.000   0.000  -0.052   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.005   0.027   0.000   0.009  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.013   0.000  -0.015  -0.016   0.000   0.007   0.016   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.017   0.000  -0.041   0.003   0.000   0.036  -0.010   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196241
  Edisp (eV):   -8.22243

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89362.45899 87861.92957-99899.25559     0.00000     0.00000    58.74130
  Hartree 98439.88790 97648.00503-86444.33441     0.00000    -0.00000   118.04704
  E(xc)   -2501.07925 -2505.32037 -2506.01098    -0.00000     0.00000    -0.10574
  Local  ************************178607.58854    -0.00000     0.00000  -188.67138
  n-local  -661.76564  -677.38126  -679.25603    -0.00000    -0.00000    -3.53170
  augment   149.55458   159.84740   162.72653    -0.00000    -0.00000    -0.56078
  Kinetic 10097.79093 10292.88106 10292.92491     0.00000     0.00000    16.22492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.51592    -9.27705    -6.87267    -0.00000     0.00000     0.20677
  -------------------------------------------------------------------------------------
  Total      -1.80452     4.66088    -3.84177     0.00000     0.00000     0.35043
  in kB      -0.78468     2.02675    -1.67057     0.00000     0.00000     0.15238
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.152E+03 0.103E-11 0.826E+03   -.150E+03 0.352E-13 -.827E+03   -.172E+01 0.000E+00 0.884E+00   -.567E-01 -.134E-11 0.929E-01
   -.148E+03 0.136E-11 -.362E+02   0.148E+03 0.103E-13 0.328E+02   0.114E+00 0.000E+00 0.312E+01   -.185E-01 0.100E-11 0.106E+00
   0.541E+02 -.460E+02 0.142E+03   -.543E+02 0.457E+02 -.145E+03   0.937E-01 0.280E+00 0.324E+01   -.841E-02 0.364E-01 0.327E-01
   0.541E+02 0.460E+02 0.142E+03   -.543E+02 -.457E+02 -.145E+03   0.937E-01 -.280E+00 0.324E+01   -.841E-02 -.364E-01 0.327E-01
   -.103E+03 -.205E-12 0.346E+02   0.103E+03 -.191E-13 -.355E+02   -.204E+00 0.000E+00 0.990E+00   0.198E-01 0.286E-12 0.447E-01
   0.160E+03 0.482E-12 0.109E+04   -.157E+03 0.435E-13 -.109E+04   -.336E+01 0.000E+00 0.404E+00   0.457E-01 0.713E-12 -.167E-01
   -.802E+02 -.106E+03 0.910E+03   0.806E+02 0.106E+03 -.911E+03   -.479E+00 0.163E+00 0.132E+01   0.114E+00 -.345E-01 0.398E-01
   -.802E+02 0.106E+03 0.910E+03   0.806E+02 -.106E+03 -.911E+03   -.479E+00 -.163E+00 0.132E+01   0.114E+00 0.345E-01 0.398E-01
   0.390E+01 -.105E+02 0.864E+02   -.406E+01 0.106E+02 -.884E+02   0.139E+00 -.286E+00 0.205E+01   -.176E-02 0.879E-02 0.330E-01
   0.390E+01 0.105E+02 0.864E+02   -.406E+01 -.106E+02 -.884E+02   0.139E+00 0.286E+00 0.205E+01   -.176E-02 -.879E-02 0.330E-01
   0.774E+01 0.299E+01 -.208E+03   -.884E+01 -.231E+01 0.208E+03   0.111E+01 -.671E+00 0.622E+00   0.304E-02 -.120E-01 0.157E-01
   0.774E+01 -.299E+01 -.208E+03   -.884E+01 0.231E+01 0.208E+03   0.111E+01 0.671E+00 0.622E+00   0.304E-02 0.120E-01 0.157E-01
   0.355E+01 -.125E-12 -.208E+03   -.262E+01 0.150E-13 0.207E+03   -.105E+01 0.000E+00 0.240E+00   -.747E-03 -.386E-13 0.656E-02
   0.196E+02 0.153E-12 -.274E+03   -.196E+02 -.490E-14 0.272E+03   -.348E-01 0.000E+00 0.238E+01   -.771E-02 -.101E-12 0.279E-01
   0.467E+01 -.196E+02 -.171E+03   -.302E+01 0.189E+02 0.170E+03   -.168E+01 0.813E+00 0.662E+00   -.219E-02 -.693E-02 0.119E-01
   0.467E+01 0.196E+02 -.171E+03   -.302E+01 -.189E+02 0.170E+03   -.168E+01 -.813E+00 0.662E+00   -.219E-02 0.693E-02 0.119E-01
   0.318E+01 0.324E+02 -.322E+03   -.281E+00 -.330E+02 0.315E+03   -.277E+01 0.570E+00 0.673E+01   0.308E-02 -.553E-03 0.298E-01
   0.318E+01 -.324E+02 -.322E+03   -.281E+00 0.330E+02 0.315E+03   -.277E+01 -.570E+00 0.673E+01   0.308E-02 0.553E-03 0.298E-01
   0.150E+02 0.413E+01 -.379E+03   -.146E+02 -.171E+01 0.378E+03   -.350E+00 -.243E+01 0.705E+00   -.326E-03 -.339E-01 0.736E-01
   0.150E+02 -.413E+01 -.379E+03   -.146E+02 0.171E+01 0.378E+03   -.350E+00 0.243E+01 0.705E+00   -.326E-03 0.339E-01 0.736E-01
   0.224E+02 0.753E+01 0.723E+03   -.233E+02 -.596E+01 -.727E+03   0.813E+00 -.152E+01 0.359E+01   -.600E-02 0.287E-01 0.914E-01
   0.224E+02 -.753E+01 0.723E+03   -.233E+02 0.596E+01 -.727E+03   0.813E+00 0.152E+01 0.359E+01   -.600E-02 -.287E-01 0.914E-01
   -.200E+02 0.415E+02 0.672E+03   0.212E+02 -.400E+02 -.676E+03   -.140E+01 -.139E+01 0.405E+01   0.322E-01 -.370E-01 -.874E-02
   -.200E+02 -.415E+02 0.672E+03   0.212E+02 0.400E+02 -.676E+03   -.140E+01 0.139E+01 0.405E+01   0.322E-01 0.370E-01 -.874E-02
   0.121E+03 0.189E-11 -.215E+02   -.121E+03 0.314E-13 0.210E+02   0.200E+00 0.000E+00 0.444E+00   -.328E-02 -.372E-12 0.999E-01
   -.174E+02 -.335E-11 -.809E+03   0.174E+02 0.266E-13 0.810E+03   0.812E-01 0.000E+00 -.628E+00   0.262E-01 -.910E-12 0.375E-01
   -.105E+02 -.801E+02 -.212E+03   0.109E+02 0.801E+02 0.211E+03   -.370E+00 0.623E-01 0.127E+01   0.187E-01 -.273E-02 0.423E-01
   -.105E+02 0.801E+02 -.212E+03   0.109E+02 -.801E+02 0.211E+03   -.370E+00 -.623E-01 0.127E+01   0.187E-01 0.273E-02 0.423E-01
   0.422E+02 0.473E-12 0.174E+03   -.408E+02 0.489E-13 -.178E+03   -.130E+01 0.000E+00 0.411E+01   0.581E-02 0.885E-12 0.351E-01
   0.345E+02 0.279E-12 0.672E+03   -.351E+02 -.302E-13 -.673E+03   0.730E+00 0.000E+00 0.169E+01   -.808E-02 -.176E-13 0.408E-01
   -.124E+02 -.558E+02 0.290E+03   0.119E+02 0.556E+02 -.291E+03   0.480E+00 0.173E+00 0.832E+00   -.199E-01 -.220E-01 0.692E-01
   -.124E+02 0.558E+02 0.290E+03   0.119E+02 -.556E+02 -.291E+03   0.480E+00 -.173E+00 0.832E+00   -.199E-01 0.220E-01 0.692E-01
   0.774E+01 -.154E+03 -.891E+03   -.749E+01 0.174E+03 0.929E+03   -.216E+00 -.207E+02 -.386E+02   -.131E-01 -.553E-01 0.477E-01
   0.774E+01 0.154E+03 -.891E+03   -.749E+01 -.174E+03 0.929E+03   -.216E+00 0.207E+02 -.386E+02   -.131E-01 0.553E-01 0.477E-01
   -.520E+02 0.272E+03 -.579E+03   0.565E+02 -.307E+03 0.598E+03   -.447E+01 0.348E+02 -.185E+02   0.123E-01 -.217E-01 0.513E-01
   -.520E+02 -.272E+03 -.579E+03   0.565E+02 0.307E+03 0.598E+03   -.447E+01 -.348E+02 -.185E+02   0.123E-01 0.217E-01 0.513E-01
   0.228E+03 0.439E+02 -.215E+03   -.267E+03 -.453E+02 0.198E+03   0.386E+02 0.157E+01 0.164E+02   -.137E-01 -.617E-02 0.281E-01
   0.228E+03 -.439E+02 -.215E+03   -.267E+03 0.453E+02 0.198E+03   0.386E+02 -.157E+01 0.164E+02   -.137E-01 0.617E-02 0.281E-01
   -.379E+02 -.164E+03 -.629E+03   0.446E+02 0.186E+03 0.650E+03   -.659E+01 -.219E+02 -.207E+02   0.296E-02 -.121E-01 0.208E-01
   -.379E+02 0.164E+03 -.629E+03   0.446E+02 -.186E+03 0.650E+03   -.659E+01 0.219E+02 -.207E+02   0.296E-02 0.121E-01 0.208E-01
   -.885E+02 0.206E+03 -.481E+03   0.103E+03 -.243E+03 0.483E+03   -.142E+02 0.367E+02 -.145E+01   -.269E-01 -.318E-01 0.101E+00
   -.885E+02 -.206E+03 -.481E+03   0.103E+03 0.243E+03 0.483E+03   -.142E+02 -.367E+02 -.145E+01   -.269E-01 0.318E-01 0.101E+00
   0.256E+03 0.103E+02 -.193E+03   -.296E+03 -.133E+02 0.169E+03   0.406E+02 0.299E+01 0.243E+02   0.683E-02 -.213E-01 0.713E-01
   0.256E+03 -.103E+02 -.193E+03   -.296E+03 0.133E+02 0.169E+03   0.406E+02 -.299E+01 0.243E+02   0.683E-02 0.213E-01 0.713E-01
   -.150E+03 -.364E+02 0.786E+02   0.177E+03 0.443E+02 -.123E+03   -.275E+02 -.775E+01 0.448E+02   0.255E-02 0.169E-01 0.474E-01
   -.150E+03 0.364E+02 0.786E+02   0.177E+03 -.443E+02 -.123E+03   -.275E+02 0.775E+01 0.448E+02   0.255E-02 -.169E-01 0.474E-01
   -.173E+03 -.698E+02 -.368E+02   0.202E+03 0.841E+02 -.340E+00   -.289E+02 -.145E+02 0.370E+02   -.679E-02 -.136E-01 0.539E-01
   -.173E+03 0.698E+02 -.368E+02   0.202E+03 -.841E+02 -.340E+00   -.289E+02 0.145E+02 0.370E+02   -.679E-02 0.136E-01 0.539E-01
   0.103E+03 0.126E-11 -.538E+03   -.775E+02 0.860E-14 0.551E+03   -.258E+02 0.000E+00 -.127E+02   0.425E-01 -.317E-12 0.165E+00
   0.321E+02 0.636E+02 -.174E+01   -.282E+02 -.248E+02 0.156E+02   -.382E+01 -.388E+02 -.140E+02   -.882E-02 0.125E-01 0.587E-01
   0.321E+02 -.636E+02 -.174E+01   -.282E+02 0.248E+02 0.156E+02   -.382E+01 0.388E+02 -.140E+02   -.882E-02 -.125E-01 0.587E-01
   -.948E+02 -.548E+02 -.741E+03   0.110E+03 0.437E+02 0.771E+03   -.151E+02 0.112E+02 -.299E+02   -.978E-02 -.160E-01 0.271E-01
   -.948E+02 0.548E+02 -.741E+03   0.110E+03 -.437E+02 0.771E+03   -.151E+02 -.112E+02 -.299E+02   -.978E-02 0.160E-01 0.271E-01
   -.947E+02 0.244E+02 -.666E+03   0.873E+02 0.102E+02 0.677E+03   0.731E+01 -.344E+02 -.105E+02   -.193E-01 -.192E-01 0.441E-01
   -.947E+02 -.244E+02 -.666E+03   0.873E+02 -.102E+02 0.677E+03   0.731E+01 0.344E+02 -.105E+02   -.193E-01 0.192E-01 0.441E-01
   -.324E+02 0.272E+02 0.131E+03   0.270E+02 -.145E+02 -.168E+03   0.533E+01 -.126E+02 0.373E+02   0.171E-01 0.151E-01 0.596E-01
   -.324E+02 -.272E+02 0.131E+03   0.270E+02 0.145E+02 -.168E+03   0.533E+01 0.126E+02 0.373E+02   0.171E-01 -.151E-01 0.596E-01
   -.138E+02 0.365E-11 0.490E+03   -.424E+00 0.317E-13 -.532E+03   0.143E+02 0.000E+00 0.417E+02   0.137E-01 -.109E-13 0.498E-01
   -.699E+02 -.259E+03 0.855E+03   0.774E+02 0.303E+03 -.873E+03   -.746E+01 -.442E+02 0.182E+02   -.347E-03 -.602E-01 0.172E-01
   -.699E+02 0.259E+03 0.855E+03   0.774E+02 -.303E+03 -.873E+03   -.746E+01 0.442E+02 0.182E+02   -.347E-03 0.602E-01 0.172E-01
   -.665E+01 0.313E+03 0.703E+03   0.977E+01 -.356E+03 -.705E+03   -.310E+01 0.428E+02 0.134E+01   -.873E-03 -.933E-01 0.365E-01
   -.665E+01 -.313E+03 0.703E+03   0.977E+01 0.356E+03 -.705E+03   -.310E+01 -.428E+02 0.134E+01   -.873E-03 0.933E-01 0.365E-01
   -.188E+03 -.101E+03 0.989E+03   0.222E+03 0.117E+03 -.102E+04   -.337E+02 -.160E+02 0.313E+02   0.720E-01 0.497E-02 -.374E-01
   -.188E+03 0.101E+03 0.989E+03   0.222E+03 -.117E+03 -.102E+04   -.337E+02 0.160E+02 0.313E+02   0.720E-01 -.497E-02 -.374E-01
   0.275E+03 -.382E+02 0.880E+03   -.320E+03 0.466E+02 -.900E+03   0.448E+02 -.829E+01 0.193E+02   -.942E-01 -.698E-02 -.457E-02
   0.275E+03 0.382E+02 0.880E+03   -.320E+03 -.466E+02 -.900E+03   0.448E+02 0.829E+01 0.193E+02   -.942E-01 0.698E-02 -.457E-02
   0.269E+02 0.162E+03 0.986E+03   -.373E+02 -.189E+03 -.102E+04   0.103E+02 0.270E+02 0.372E+02   0.127E-01 -.305E-01 0.103E-01
   0.269E+02 -.162E+03 0.986E+03   -.373E+02 0.189E+03 -.102E+04   0.103E+02 -.270E+02 0.372E+02   0.127E-01 0.305E-01 0.103E-01
   -.228E+03 0.170E+03 0.542E+03   0.264E+03 -.187E+03 -.528E+03   -.358E+02 0.166E+02 -.133E+02   -.539E-01 -.503E-01 0.154E-01
   -.228E+03 -.170E+03 0.542E+03   0.264E+03 0.187E+03 -.528E+03   -.358E+02 -.166E+02 -.133E+02   -.539E-01 0.503E-01 0.154E-01
   -.496E+01 -.175E+03 0.253E+03   0.853E+01 0.197E+03 -.221E+03   -.351E+01 -.217E+02 -.320E+02   0.638E-02 0.372E-01 0.135E+00
   -.496E+01 0.175E+03 0.253E+03   0.853E+01 -.197E+03 -.221E+03   -.351E+01 0.217E+02 -.320E+02   0.638E-02 -.372E-01 0.135E+00
   0.144E+03 0.754E+02 0.317E+03   -.165E+03 -.769E+02 -.290E+03   0.215E+02 0.150E+01 -.271E+02   0.458E-01 -.323E-01 -.815E-02
   0.144E+03 -.754E+02 0.317E+03   -.165E+03 0.769E+02 -.290E+03   0.215E+02 -.150E+01 -.271E+02   0.458E-01 0.323E-01 -.815E-02
   0.108E+02 -.127E-11 -.810E+03   -.317E+02 -.496E-14 0.783E+03   0.209E+02 0.000E+00 0.266E+02   -.104E+00 -.624E-12 0.201E-01
   0.427E+02 -.552E-12 -.821E+03   -.146E+02 -.610E-15 0.819E+03   -.282E+02 0.000E+00 0.269E+01   -.719E-02 -.810E-13 0.212E-01
   -.551E+02 -.303E-11 -.833E+03   0.314E+02 -.276E-13 0.805E+03   0.239E+02 0.000E+00 0.281E+02   -.184E-01 -.787E-13 0.451E-02
   -.175E+02 0.541E+02 0.256E+03   0.103E+02 -.315E+02 -.230E+03   0.720E+01 -.226E+02 -.264E+02   0.358E-01 -.484E-01 0.328E-01
   -.175E+02 -.541E+02 0.256E+03   0.103E+02 0.315E+02 -.230E+03   0.720E+01 0.226E+02 -.264E+02   0.358E-01 0.484E-01 0.328E-01
   0.469E+02 0.361E+02 -.780E+03   -.425E+02 -.493E+02 0.751E+03   -.446E+01 0.132E+02 0.292E+02   -.891E-02 -.120E-01 0.114E-01
   0.469E+02 -.361E+02 -.780E+03   -.425E+02 0.493E+02 0.751E+03   -.446E+01 -.132E+02 0.292E+02   -.891E-02 0.120E-01 0.114E-01
   0.389E+02 -.354E+02 -.821E+03   -.373E+02 0.712E+02 0.820E+03   -.174E+01 -.358E+02 0.107E+01   0.446E-01 -.917E-01 0.216E-01
   0.389E+02 0.354E+02 -.821E+03   -.373E+02 -.712E+02 0.820E+03   -.174E+01 0.358E+02 0.107E+01   0.446E-01 0.917E-01 0.216E-01
   -.454E+01 0.444E+02 0.303E+03   0.528E+01 -.219E+02 -.276E+03   -.942E+00 -.225E+02 -.277E+02   -.365E-01 -.534E-01 0.478E-01
   -.454E+01 -.444E+02 0.303E+03   0.528E+01 0.219E+02 -.276E+03   -.942E+00 0.225E+02 -.277E+02   -.365E-01 0.534E-01 0.478E-01
   0.525E+02 0.552E-12 -.327E+03   -.210E+02 -.183E-13 0.308E+03   -.314E+02 0.000E+00 0.194E+02   0.208E-01 0.536E-12 0.331E-01
   0.288E+02 -.159E-12 0.712E+01   -.290E+02 0.390E-14 -.136E+02   0.521E-01 0.000E+00 0.657E+01   0.381E-02 -.595E-13 0.200E-01
   0.847E+02 0.211E-12 -.113E+03   -.926E+02 0.110E-14 0.116E+03   0.762E+01 0.000E+00 -.297E+01   0.139E-01 -.632E-13 0.161E-01
   0.559E+02 0.372E+02 0.428E+02   -.621E+02 -.395E+02 -.458E+02   0.610E+01 0.236E+01 0.303E+01   -.355E-02 0.187E-02 0.980E-02
   0.559E+02 -.372E+02 0.428E+02   -.621E+02 0.395E+02 -.458E+02   0.610E+01 -.236E+01 0.303E+01   -.355E-02 -.187E-02 0.980E-02
   -.316E+02 0.861E+02 -.140E+02   0.363E+02 -.930E+02 0.149E+02   -.468E+01 0.682E+01 -.878E+00   -.114E-02 0.425E-03 0.103E-01
   -.316E+02 -.861E+02 -.140E+02   0.363E+02 0.930E+02 0.149E+02   -.468E+01 -.682E+01 -.878E+00   -.114E-02 -.425E-03 0.103E-01
   -.427E+02 -.312E+02 -.491E+02   0.464E+02 0.326E+02 0.450E+02   -.362E+01 -.137E+01 0.423E+01   0.312E-03 -.207E-02 0.372E-02
   -.427E+02 0.312E+02 -.491E+02   0.464E+02 -.326E+02 0.450E+02   -.362E+01 0.137E+01 0.423E+01   0.312E-03 0.207E-02 0.372E-02
   0.301E+02 -.426E+02 -.957E+02   -.369E+02 0.461E+02 0.940E+02   0.673E+01 -.340E+01 0.171E+01   0.479E-03 -.252E-02 0.349E-02
   0.301E+02 0.426E+02 -.957E+02   -.369E+02 -.461E+02 0.940E+02   0.673E+01 0.340E+01 0.171E+01   0.479E-03 0.252E-02 0.349E-02
   -.793E+02 0.406E+02 -.947E+02   0.870E+02 -.438E+02 0.943E+02   -.770E+01 0.321E+01 0.374E+00   -.290E-02 -.205E-02 0.646E-02
   -.793E+02 -.406E+02 -.947E+02   0.870E+02 0.438E+02 0.943E+02   -.770E+01 -.321E+01 0.374E+00   -.290E-02 0.205E-02 0.646E-02
   0.196E+02 0.635E+02 -.969E+02   -.249E+02 -.695E+02 0.960E+02   0.541E+01 0.608E+01 0.960E+00   -.495E-02 -.338E-02 0.908E-02
   0.196E+02 -.635E+02 -.969E+02   -.249E+02 0.695E+02 0.960E+02   0.541E+01 -.608E+01 0.960E+00   -.495E-02 0.338E-02 0.908E-02
   0.172E+01 0.771E+02 -.377E+01   -.174E+01 -.848E+02 0.578E+01   0.479E-01 0.773E+01 -.191E+01   0.168E-02 0.159E-03 0.104E-01
   0.172E+01 -.771E+02 -.377E+01   -.174E+01 0.848E+02 0.578E+01   0.479E-01 -.773E+01 -.191E+01   0.168E-02 -.159E-03 0.104E-01
   -.245E+02 -.398E+02 -.557E+02   0.270E+02 0.443E+02 0.624E+02   -.233E+01 -.455E+01 -.668E+01   0.219E-02 0.232E-02 0.103E-01
   -.245E+02 0.398E+02 -.557E+02   0.270E+02 -.443E+02 0.624E+02   -.233E+01 0.455E+01 -.668E+01   0.219E-02 -.232E-02 0.103E-01
   0.429E+02 -.109E-12 -.984E+01   -.478E+02 -.139E-14 0.166E+02   0.475E+01 0.000E+00 -.667E+01   0.319E-02 -.250E-13 0.901E-02
   -.756E+02 -.312E-12 0.497E+02   0.833E+02 0.300E-14 -.474E+02   -.777E+01 0.000E+00 -.225E+01   0.255E-02 0.256E-13 0.738E-02
   0.143E+02 0.340E-12 -.219E+03   -.157E+02 0.546E-15 0.227E+03   0.142E+01 0.000E+00 -.820E+01   -.141E-01 -.795E-13 -.100E-01
   -.731E+02 -.173E-12 -.123E+03   0.802E+02 -.392E-14 0.122E+03   -.714E+01 0.000E+00 0.104E+01   -.121E-01 -.119E-12 0.264E-02
   0.393E+02 0.921E-13 -.152E+03   -.407E+02 -.379E-14 0.160E+03   0.140E+01 0.000E+00 -.805E+01   0.182E-02 0.331E-13 0.243E-02
   0.122E+02 0.690E-12 -.219E+03   -.144E+02 -.188E-15 0.227E+03   0.226E+01 0.000E+00 -.820E+01   -.133E-02 0.306E-13 0.872E-04
   0.961E+02 -.673E-13 -.166E+03   -.104E+03 -.140E-14 0.169E+03   0.796E+01 0.000E+00 -.281E+01   0.190E-02 -.299E-14 0.169E-02
   -.953E+02 -.177E-13 -.132E+03   0.104E+03 0.568E-15 0.131E+03   -.834E+01 0.000E+00 0.941E+00   -.805E-03 -.112E-13 0.141E-02
   -.366E+02 0.822E+01 0.906E+02   0.422E+02 -.747E+01 -.939E+02   -.560E+01 -.644E+00 0.356E+01   0.747E-02 -.843E-02 0.521E-02
   -.366E+02 -.822E+01 0.906E+02   0.422E+02 0.747E+01 -.939E+02   -.560E+01 0.644E+00 0.356E+01   0.747E-02 0.843E-02 0.521E-02
   0.175E+02 0.719E+02 0.839E+02   -.206E+02 -.789E+02 -.866E+02   0.284E+01 0.690E+01 0.234E+01   0.265E-02 -.935E-02 0.493E-02
   0.175E+02 -.719E+02 0.839E+02   -.206E+02 0.789E+02 -.866E+02   0.284E+01 -.690E+01 0.234E+01   0.265E-02 0.935E-02 0.493E-02
   0.212E+02 0.329E+02 -.217E+03   -.230E+02 -.362E+02 0.225E+03   0.174E+01 0.331E+01 -.762E+01   -.149E-02 -.310E-02 0.176E-02
   0.212E+02 -.329E+02 -.217E+03   -.230E+02 0.362E+02 0.225E+03   0.174E+01 -.331E+01 -.762E+01   -.149E-02 0.310E-02 0.176E-02
   -.213E+00 -.450E+02 -.137E+03   0.147E+01 0.516E+02 0.137E+03   -.134E+01 -.677E+01 -.353E+00   -.793E-04 -.180E-02 0.281E-02
   -.213E+00 0.450E+02 -.137E+03   0.147E+01 -.516E+02 0.137E+03   -.134E+01 0.677E+01 -.353E+00   -.793E-04 0.180E-02 0.281E-02
   0.685E+02 0.402E+02 -.135E+03   -.751E+02 -.446E+02 0.135E+03   0.665E+01 0.434E+01 -.324E+00   0.118E-01 -.586E-02 0.282E-02
   0.685E+02 -.402E+02 -.135E+03   -.751E+02 0.446E+02 0.135E+03   0.665E+01 -.434E+01 -.324E+00   0.118E-01 0.586E-02 0.282E-02
   -.517E+02 0.486E+02 -.162E+03   0.574E+02 -.534E+02 0.164E+03   -.575E+01 0.484E+01 -.189E+01   0.775E-02 -.155E-01 0.177E-02
   -.517E+02 -.486E+02 -.162E+03   0.574E+02 0.534E+02 0.164E+03   -.575E+01 -.484E+01 -.189E+01   0.775E-02 0.155E-01 0.177E-02
   -.229E+02 0.769E+02 0.754E+02   0.260E+02 -.838E+02 -.766E+02   -.315E+01 0.701E+01 0.115E+01   -.391E-02 -.824E-02 0.519E-02
   -.229E+02 -.769E+02 0.754E+02   0.260E+02 0.838E+02 -.766E+02   -.315E+01 -.701E+01 0.115E+01   -.391E-02 0.824E-02 0.519E-02
   0.234E+02 0.633E+01 0.126E+03   -.277E+02 -.588E+01 -.131E+03   0.443E+01 -.466E+00 0.524E+01   -.150E-01 -.108E-01 0.229E-02
   0.234E+02 -.633E+01 0.126E+03   -.277E+02 0.588E+01 -.131E+03   0.443E+01 0.466E+00 0.524E+01   -.150E-01 0.108E-01 0.229E-02
   0.126E+02 0.234E-12 -.343E+02   -.141E+02 -.139E-14 0.388E+02   0.151E+01 0.000E+00 -.443E+01   0.125E-02 0.108E-12 0.272E-02
   0.726E+02 0.566E-13 -.143E+02   -.793E+02 -.200E-14 0.109E+02   0.687E+01 0.000E+00 0.352E+01   -.193E-03 0.946E-13 0.255E-02
 -----------------------------------------------------------------------------------------------
   0.630E+02 -.261E-11 -.222E+03   0.625E-12 -.150E-12 0.115E-11   -.632E+02 0.000E+00 0.219E+03   0.150E+00 0.308E-11 0.364E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.16357      8.02780      1.35166         0.158127      0.000000     -0.003469
      4.68690      8.02780      5.51638        -0.049178      0.000000     -0.052444
      5.39185     13.07008      4.08619        -0.060236      0.004872      0.147640
      5.39185      2.98552      4.08619        -0.060236     -0.004872      0.147640
      0.96057      0.00000      5.06407         0.049741      0.000000      0.127833
      2.66726      0.00000      0.18265        -0.071301      0.000000      0.015094
      2.80099      5.53810      1.29563        -0.008464     -0.035793      0.036600
      2.80099     10.51750      1.29563        -0.008464      0.035793      0.036600
      9.42067     11.95058      2.95036         0.005741     -0.101724      0.138857
      9.42067      4.10502      2.95036         0.005741      0.101724      0.138857
      1.19294     11.89673      8.62788        -0.045171     -0.034782     -0.104570
      1.19294      4.15887      8.62788        -0.045171      0.034782     -0.104570
      7.85593      0.00000      9.00369        -0.155981      0.000000     -0.081306
      3.25136      8.02780      9.24618        -0.005727      0.000000     -0.160161
      5.60105     12.36860      8.21312         0.001429      0.164141      0.011009
      5.60105      3.68700      8.21312         0.001429     -0.164141      0.011009
      8.41153     13.28710      7.27804         0.096951      0.003232     -0.173609
      8.41153      2.76850      7.27804         0.096951     -0.003232     -0.173609
      3.54883     10.80533      7.70025        -0.012329     -0.103357     -0.082475
      3.54883      5.25027      7.70025        -0.012329      0.103357     -0.082475
      9.20437      5.41784      0.62331        -0.052618      0.105970      0.146873
      9.20437     10.63776      0.62331        -0.052618     -0.105970      0.146873
      4.69116      2.83698      0.87414        -0.265749      0.066741      0.072959
      4.69116     13.21862      0.87414        -0.265749     -0.066741      0.072959
      1.47275      8.02780      5.34126        -0.059956      0.000000      0.087973
      8.13873      8.02780      9.94300         0.104463      0.000000     -0.081968
      3.24113     14.20582      6.61247         0.027937     -0.045461      0.029093
      3.24113      1.84978      6.61247         0.027937      0.045461      0.029093
      6.84136      0.00000      4.80347         0.081136      0.000000     -0.114482
      0.01343      0.00000      2.14541         0.120954      0.000000      0.150545
      5.48718      6.07421      3.44849        -0.009805      0.008556      0.034113
      5.48718      9.98139      3.44849        -0.009805     -0.008556      0.034113
      3.58755     11.59254      8.99340         0.042467      0.060549     -0.068731
      3.58755      4.46306      8.99340         0.042467     -0.060549     -0.068731
      8.90770     12.08899      8.04837         0.040356     -0.047154      0.087942
      8.90770      3.96661      8.04837         0.040356      0.047154      0.087942
      6.95655     13.10896      7.03937         0.061335      0.093132     -0.079741
      6.95655      2.94664      7.03937         0.061335     -0.093132     -0.079741
      8.57052     14.47089      8.24697         0.063588     -0.095132     -0.046250
      8.57052      1.58471      8.24697         0.063588      0.095132     -0.046250
      3.94560      9.38812      7.99404         0.031997      0.059268      0.032630
      3.94560      6.66748      7.99404         0.031997     -0.059268      0.032630
      2.16483     10.87449      7.18547        -0.094900     -0.031399     -0.052039
      2.16483      5.18111      7.18547        -0.094900      0.031399     -0.052039
      9.18402     13.53825      6.08820        -0.016682      0.073605      0.059801
      9.18402      2.51735      6.08820        -0.016682     -0.073605      0.059801
      4.56875     11.36223      6.79336        -0.060986     -0.163349     -0.123056
      4.56875      4.69337      6.79336        -0.060986      0.163349     -0.123056
      1.42695      8.02780      8.38102         0.144020      0.000000     -0.207456
      8.17144     10.92721      4.46245         0.050350      0.056240     -0.062016
      8.17144      5.12839      4.46245         0.050350     -0.056240     -0.062016
      1.55973     13.83626      8.91340        -0.005241      0.090915      0.046039
      1.55973      2.21934      8.91340        -0.005241     -0.090915      0.046039
      6.35486     10.62212      9.04519        -0.115632      0.142255      0.019450
      6.35486      5.43348      9.04519        -0.115632     -0.142255      0.019450
      1.38125     10.98819      4.14091         0.017663      0.047809     -0.072983
      1.38125      5.06741      4.14091         0.017663     -0.047809     -0.072983
      3.06086      8.02780      2.33853         0.105812      0.000000      0.003576
      4.81435      4.21798      0.38588         0.040047      0.151475     -0.078756
      4.81435     11.83762      0.38588         0.040047     -0.151475     -0.078756
      9.35582      3.93287      0.92110         0.036785      0.222788     -0.189904
      9.35582     12.12273      0.92110         0.036785     -0.222788     -0.189904
      0.68831      5.88244     -0.25287        -0.127995     -0.064090      0.024183
      0.68831     10.17316     -0.25287        -0.127995      0.064090      0.024183
      7.87288      5.74503      0.10498         0.064362     -0.013951     -0.126607
      7.87288     10.31057      0.10498         0.064362      0.013951     -0.126607
      4.28017      1.93521     -0.21264        -0.106646     -0.122899      0.001741
      4.28017     14.12039     -0.21264        -0.106646      0.122899      0.001741
      5.96202      2.37465      1.48679         0.274334     -0.154178      0.161749
      5.96202     13.68095      1.48679         0.274334      0.154178      0.161749
      9.35814      6.03364      2.03656         0.090346     -0.147340     -0.111865
      9.35814     10.02196      2.03656         0.090346      0.147340     -0.111865
      3.64862      2.79861      2.01220         0.080361     -0.008269     -0.169500
      3.64862     13.25699      2.01220         0.080361      0.008269     -0.169500
      4.99099      8.02780     10.45940        -0.035974      0.000000     -0.077407
      6.27483      0.00000     10.10516        -0.009462      0.000000      0.076702
     -0.45434      0.00000     10.62073         0.133638      0.000000     -0.014515
      1.32281      2.64093      3.11496         0.096356     -0.132419      0.020517
      1.32281     13.41467      3.11496         0.096356      0.132419      0.020517
      5.94945     13.43397      9.87683        -0.057512      0.001102     -0.081624
      5.94945      2.62163      9.87683        -0.057512     -0.001102     -0.081624
      0.81086     10.60455     10.13613        -0.059215     -0.108290      0.051531
      0.81086      5.45105     10.13613        -0.059215      0.108290      0.051531
      8.02122      2.56330      3.03449        -0.195504      0.035378     -0.257800
      8.02122     13.49230      3.03449        -0.195504     -0.035378     -0.257800
      5.52027      0.00000      7.46025         0.140316      0.000000      0.064333
      1.40083      8.02780      7.35618        -0.037355      0.000000      0.145119
      0.51244      8.02780      8.72631        -0.233870      0.000000      0.043607
      7.32846     10.58244      4.03871        -0.103604      0.072191      0.037692
      7.32846      5.47316      4.03871        -0.103604     -0.072191      0.037692
      8.70661     10.11905      4.55862         0.066996     -0.022859     -0.001077
      8.70661      5.93655      4.55862         0.066996      0.022859     -0.001077
      2.19671     14.07574      8.12207         0.073721      0.025738      0.094805
      2.19671      1.97986      8.12207         0.073721     -0.025738      0.094805
      0.70134     14.26932      8.67755        -0.105635      0.064235      0.059132
      0.70134      1.78628      8.67755        -0.105635     -0.064235      0.059132
      7.24825     10.23225      8.99448         0.042276      0.038341     -0.061961
      7.24825      5.82335      8.99448         0.042276     -0.038341     -0.061961
      5.72373      9.88174      8.92498         0.054456      0.014024      0.023004
      5.72373      6.17386      8.92498         0.054456     -0.014024      0.023004
      1.37549     10.03886      4.40383         0.005565     -0.013703      0.081211
      1.37549      6.01674      4.40383         0.005565      0.013703      0.081211
      1.65027     11.49352      4.92810         0.088466     -0.017890     -0.024070
      1.65027      4.56208      4.92810         0.088466      0.017890     -0.024070
      2.52181      8.02780      3.15275        -0.080947      0.000000      0.041560
      3.99440      8.02780      2.64238        -0.100939      0.000000      0.059683
      4.84075      8.02780     11.42282        -0.000128      0.000000      0.041875
      5.98857      8.02780     10.32466        -0.019121      0.000000     -0.016122
      5.34037      0.00000      8.41688         0.016624      0.000000      0.014704
     -0.68851      0.00000     11.56358         0.049541      0.000000     -0.082099
      5.36147      0.00000     10.41656        -0.064070      0.000000      0.188019
      0.51797      0.00000     10.53595        -0.124422      0.000000      0.077594
      2.17561      2.72968      2.56181         0.047006      0.133886      0.206748
      2.17561     13.32592      2.56181         0.047006     -0.133886      0.206748
      0.97108      1.77086      2.81710        -0.225781     -0.085007     -0.233787
      0.97108     14.28474      2.81710        -0.225781      0.085007     -0.233787
      5.75036     13.07568     10.75595         0.010261      0.025724     -0.025786
      5.75036      2.97992     10.75595         0.010261     -0.025724     -0.025786
      6.13633     14.42339      9.94995        -0.058444     -0.119281      0.168377
      6.13633      1.63221      9.94995        -0.058444      0.119281      0.168377
     -0.00804     10.05208     10.17052         0.067686      0.012438     -0.050684
     -0.00804      6.00352     10.17052         0.067686     -0.012438     -0.050684
      1.53604      9.97290     10.36704        -0.018771      0.030181      0.110226
      1.53604      6.08270     10.36704        -0.018771     -0.030181      0.110226
      8.42386      1.67327      2.88099        -0.008351      0.122463     -0.028379
      8.42386     14.38233      2.88099        -0.008351     -0.122463     -0.028379
      7.36065      2.62315      2.26037         0.113425      0.003759      0.191958
      7.36065     13.43245      2.26037         0.113425     -0.003759      0.191958
      6.41718      0.00000      6.04346         0.027394      0.000000      0.050991
      4.62605      0.00000      7.02285         0.162688      0.000000      0.125000
 -----------------------------------------------------------------------------------
    total drift:                               -0.016439      0.000000      0.025713


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.0386504960 eV

  energy  without entropy=     -667.9872753002  energy(sigma->0) =     -668.01296290
 
 d Force = 0.7851559E-01[ 0.537E-01, 0.103E+00]  d Energy = 0.7882108E-01-0.305E-03
 d Force =-0.2732302E+02[-0.269E+02,-0.277E+02]  d Ewald  =-0.2732367E+02 0.649E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.078821  1 .order   -0.078516   -0.103339   -0.053692
  (g-gl).g = 0.294E+00      g.g   = 0.308E+00  gl.gl    = 0.327E+00
 g(Force)  = 0.308E+00   g(Stress)= 0.000E+00 ortho     = 0.328E-02
 gamma     =   0.90020
 trial     =   0.33283
 opt step  =   0.69279  (harmonic =   0.69279) maximal distance =0.06046965
 next E    =  -668.067379   (d E  =  -0.10755)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5418013E-01  (-0.4098207E+01)
 number of electron     559.9999932 magnetization 
 augmentation part       34.6647768 magnetization 

  free energy =  -0.659761558877E+03  energy without entropy=  -0.659710992465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1370596E+00  (-0.1455236E+00)
 number of electron     559.9999934 magnetization 
 augmentation part       34.4821717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4214
  0.4214

  free energy =  -0.659898618505E+03  energy without entropy=  -0.659822463556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3628442E-01  (-0.1362323E+00)
 number of electron     559.9999931 magnetization 
 augmentation part       34.8145248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5161
  0.8762  0.1560

  free energy =  -0.659934902922E+03  energy without entropy=  -0.659925952609E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3625944E-01  (-0.7677167E-01)
 number of electron     559.9999934 magnetization 
 augmentation part       34.5970366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4087
  0.9165  0.1732  0.1363

  free energy =  -0.659898643479E+03  energy without entropy=  -0.659851934028E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4939582E-01  (-0.1369740E-01)
 number of electron     559.9999933 magnetization 
 augmentation part       34.6551507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  1.2849  1.0334  0.2147  0.1318

  free energy =  -0.659849247659E+03  energy without entropy=  -0.659799662586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1207069E-01  (-0.2378156E-01)
 number of electron     559.9999932 magnetization 
 augmentation part       34.6078606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6668
  1.5433  1.0419  0.3082  0.3082  0.1323

  free energy =  -0.659861318347E+03  energy without entropy=  -0.659812445961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1426857E-01  (-0.1362511E-01)
 number of electron     559.9999933 magnetization 
 augmentation part       34.6337488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.1166  0.9432  0.9432  0.2956  0.2956  0.1324

  free energy =  -0.659847049773E+03  energy without entropy=  -0.659795996595E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.4578635E-03  (-0.2964688E-03)
 number of electron     559.9999933 magnetization 
 augmentation part       34.6337488 magnetization 

  free energy =  -0.659847507636E+03  energy without entropy=  -0.659796108951E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5021       2 -39.1987       3 -38.3549       4 -38.3549       5 -39.3955
       6 -37.8862       7 -37.2898       8 -37.2898       9 -41.7998      10 -41.7998
      11 -44.5996      12 -44.5996      13 -44.8576      14 -44.8396      15 -44.6477
      16 -44.6477      17 -99.6184      18 -99.6184      19-100.2053      20-100.2053
      21 -96.1584      22 -96.1584      23 -96.2411      24 -96.2411      25 -97.2320
      26 -98.4670      27 -97.1446      28 -97.1446      29 -98.4682      30 -96.5956
      31 -96.0166      32 -96.0166      33 -79.7805      34 -79.7805      35 -79.2791
      36 -79.2791      37 -79.3812      38 -79.3812      39 -79.5579      40 -79.5579
      41 -80.0229      42 -80.0229      43 -79.8229      44 -79.8229      45 -78.7329
      46 -78.7329      47 -79.6352      48 -79.6352      49 -80.0365      50 -78.1079
      51 -78.1079      52 -79.7960      53 -79.7960      54 -80.6495      55 -80.6495
      56 -78.5769      57 -78.5769      58 -77.8284      59 -75.7836      60 -75.7836
      61 -75.9526      62 -75.9526      63 -75.8256      64 -75.8256      65 -75.8142
      66 -75.8142      67 -75.8699      68 -75.8699      69 -76.1016      70 -76.1016
      71 -75.9416      72 -75.9416      73 -76.0794      74 -76.0794      75 -81.0540
      76 -79.7949      77 -81.6823      78 -77.6318      79 -77.6318      80 -80.9073
      81 -80.9073      82 -81.0908      83 -81.0908      84 -77.6335      85 -77.6335
      86 -79.2703      87 -42.5222      88 -43.7702      89 -41.1565      90 -41.1565
      91 -42.1598      92 -42.1598      93 -42.1932      94 -42.1932      95 -43.4610
      96 -43.4610      97 -44.2384      98 -44.2384      99 -44.2818     100 -44.2818
     101 -42.0299     102 -42.0299     103 -42.4584     104 -42.4584     105 -41.7825
     106 -41.6205     107 -44.8029     108 -43.9868     109 -43.4437     110 -45.4700
     111 -44.6402     112 -45.2159     113 -40.4055     114 -40.4055     115 -41.3850
     116 -41.3850     117 -44.9372     118 -44.9372     119 -43.8788     120 -43.8788
     121 -44.4296     122 -44.4296     123 -44.5313     124 -44.5313     125 -41.2985
     126 -41.2985     127 -40.4571     128 -40.4571     129 -41.8675     130 -42.4775
 
 
 
 E-fermi :  -2.1006     XC(G=0):  -4.1971     alpha+bet : -3.1975

 Fermi energy:        -2.1006321310

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0940      2.00000
      2     -31.9283      2.00000
      3     -31.0736      2.00000
      4     -31.0736      2.00000
      5     -30.6042      2.00000
      6     -30.2143      2.00000
      7     -30.0303      2.00000
      8     -30.0289      2.00000
      9     -28.7250      2.00000
     10     -28.7159      2.00000
     11     -27.9673      2.00000
     12     -27.9627      2.00000
     13     -26.2295      2.00000
     14     -25.6620      2.00000
     15     -25.6563      2.00000
     16     -25.5872      2.00000
     17     -25.5603      2.00000
     18     -25.4981      2.00000
     19     -25.2992      2.00000
     20     -25.2871      2.00000
     21     -24.6901      2.00000
     22     -24.6851      2.00000
     23     -24.6841      2.00000
     24     -24.6734      2.00000
     25     -24.6014      2.00000
     26     -24.5529      2.00000
     27     -24.5520      2.00000
     28     -24.4813      2.00000
     29     -24.4377      2.00000
     30     -24.4176      2.00000
     31     -24.4105      2.00000
     32     -24.2176      2.00000
     33     -24.2175      2.00000
     34     -24.1060      2.00000
     35     -23.9544      2.00000
     36     -23.9521      2.00000
     37     -23.7408      2.00000
     38     -23.7348      2.00000
     39     -23.7130      2.00000
     40     -23.6919      2.00000
     41     -23.6776      2.00000
     42     -23.2601      2.00000
     43     -23.2578      2.00000
     44     -22.7643      2.00000
     45     -22.7640      2.00000
     46     -22.5547      2.00000
     47     -22.3446      2.00000
     48     -22.3352      2.00000
     49     -22.1780      2.00000
     50     -22.1758      2.00000
     51     -20.6183      2.00000
     52     -20.6169      2.00000
     53     -20.5495      2.00000
     54     -20.5469      2.00000
     55     -20.5158      2.00000
     56     -20.5154      2.00000
     57     -20.4512      2.00000
     58     -20.4489      2.00000
     59     -20.2818      2.00000
     60     -20.2814      2.00000
     61     -20.0314      2.00000
     62     -20.0278      2.00000
     63     -18.6195      2.00000
     64     -17.9098      2.00000
     65     -16.8231      2.00000
     66     -16.7966      2.00000
     67     -16.7198      2.00000
     68     -16.2818      2.00000
     69     -15.8614      2.00000
     70     -15.7868      2.00000
     71     -15.6123      2.00000
     72     -15.5457      2.00000
     73     -15.4817      2.00000
     74     -15.4732      2.00000
     75     -15.2170      2.00000
     76     -15.2145      2.00000
     77     -14.6028      2.00000
     78     -14.5971      2.00000
     79     -14.5647      2.00000
     80     -14.5612      2.00000
     81     -14.5449      2.00000
     82     -14.5398      2.00000
     83     -14.3952      2.00000
     84     -14.2257      2.00000
     85     -14.1895      2.00000
     86     -14.1134      2.00000
     87     -14.0689      2.00000
     88     -14.0676      2.00000
     89     -14.0214      2.00000
     90     -13.9297      2.00000
     91     -13.7682      2.00000
     92     -13.7267      2.00000
     93     -13.7159      2.00000
     94     -13.6401      2.00000
     95     -13.6317      2.00000
     96     -13.6293      2.00000
     97     -13.5613      2.00000
     98     -13.5330      2.00000
     99     -13.4885      2.00000
    100     -13.4865      2.00000
    101     -13.4845      2.00000
    102     -13.4111      2.00000
    103     -13.3514      2.00000
    104     -13.3346      2.00000
    105     -13.2014      2.00000
    106     -13.1490      2.00000
    107     -12.5169      2.00000
    108     -12.2387      2.00000
    109     -12.1595      2.00000
    110     -12.1511      2.00000
    111     -12.0757      2.00000
    112     -11.9993      2.00000
    113     -11.7784      2.00000
    114     -11.6858      2.00000
    115     -11.6743      2.00000
    116     -11.5966      2.00000
    117     -11.5727      2.00000
    118     -11.4919      2.00000
    119     -11.4719      2.00000
    120     -11.3819      2.00000
    121     -11.3675      2.00000
    122     -11.1730      2.00000
    123     -11.0981      2.00000
    124     -11.0189      2.00000
    125     -10.9612      2.00000
    126     -10.9383      2.00000
    127     -10.9261      2.00000
    128     -10.7926      2.00000
    129     -10.7182      2.00000
    130     -10.6888      2.00000
    131     -10.6283      2.00000
    132     -10.4654      2.00000
    133     -10.4188      2.00000
    134     -10.4020      2.00000
    135     -10.3721      2.00000
    136     -10.3287      2.00000
    137     -10.1483      2.00000
    138     -10.0564      2.00000
    139     -10.0327      2.00000
    140     -10.0203      2.00000
    141      -9.9710      2.00000
    142      -9.9012      2.00000
    143      -9.8874      2.00000
    144      -9.8296      2.00000
    145      -9.5864      2.00000
    146      -9.4745      2.00000
    147      -9.4355      2.00000
    148      -9.4196      2.00000
    149      -9.1664      2.00000
    150      -9.1658      2.00000
    151      -8.7879      2.00000
    152      -8.7413      2.00000
    153      -8.6059      2.00000
    154      -8.5516      2.00000
    155      -8.4525      2.00000
    156      -8.4364      2.00000
    157      -8.4140      2.00000
    158      -8.3685      2.00000
    159      -8.3363      2.00000
    160      -8.2668      2.00000
    161      -8.2057      2.00000
    162      -8.1768      2.00000
    163      -8.1230      2.00000
    164      -8.0925      2.00000
    165      -8.0510      2.00000
    166      -8.0399      2.00000
    167      -8.0327      2.00000
    168      -7.9393      2.00000
    169      -7.9072      2.00000
    170      -7.9047      2.00000
    171      -7.8869      2.00000
    172      -7.8679      2.00000
    173      -7.8534      2.00000
    174      -7.8296      2.00000
    175      -7.7976      2.00000
    176      -7.6934      2.00000
    177      -7.6772      2.00000
    178      -7.6356      2.00000
    179      -7.6173      2.00000
    180      -7.5860      2.00000
    181      -7.5588      2.00000
    182      -7.5122      2.00000
    183      -7.5087      2.00000
    184      -7.4389      2.00000
    185      -7.4213      2.00000
    186      -7.3750      2.00000
    187      -7.3679      2.00000
    188      -7.3388      2.00000
    189      -7.3315      2.00000
    190      -7.3011      2.00000
    191      -7.2960      2.00000
    192      -7.2240      2.00000
    193      -7.2137      2.00000
    194      -7.2086      2.00000
    195      -7.0893      2.00000
    196      -7.0019      2.00000
    197      -7.0001      2.00000
    198      -6.9691      2.00000
    199      -6.9032      2.00000
    200      -6.8379      2.00000
    201      -6.7813      2.00000
    202      -6.6663      2.00000
    203      -6.6384      2.00000
    204      -6.5012      2.00000
    205      -6.4883      2.00000
    206      -6.3847      2.00000
    207      -6.3394      2.00000
    208      -6.3384      2.00000
    209      -6.2788      2.00000
    210      -6.2553      2.00000
    211      -6.2124      2.00000
    212      -6.1756      2.00000
    213      -6.0335      2.00000
    214      -5.9371      2.00000
    215      -5.9193      2.00000
    216      -5.8083      2.00000
    217      -5.7690      2.00000
    218      -5.7357      2.00000
    219      -5.6749      2.00000
    220      -5.6401      2.00000
    221      -5.6262      2.00000
    222      -5.4759      2.00000
    223      -5.4608      2.00000
    224      -5.4262      2.00000
    225      -5.3557      2.00000
    226      -5.2113      2.00000
    227      -5.1443      2.00000
    228      -5.1312      2.00000
    229      -5.1258      2.00000
    230      -5.0734      2.00000
    231      -5.0267      2.00000
    232      -4.9446      2.00000
    233      -4.9005      2.00000
    234      -4.8602      2.00000
    235      -4.8516      2.00000
    236      -4.8506      2.00000
    237      -4.7759      2.00000
    238      -4.7565      2.00000
    239      -4.7493      2.00000
    240      -4.6589      2.00000
    241      -4.6032      2.00000
    242      -4.6024      2.00000
    243      -4.5490      2.00000
    244      -4.4992      2.00000
    245      -4.4115      2.00000
    246      -4.3671      2.00000
    247      -4.3492      2.00000
    248      -4.3268      2.00000
    249      -4.3105      2.00000
    250      -4.2876      2.00000
    251      -4.2704      2.00000
    252      -4.2453      2.00000
    253      -4.1933      2.00000
    254      -4.1786      2.00000
    255      -4.1634      2.00000
    256      -4.1329      2.00000
    257      -4.1021      2.00000
    258      -4.0464      2.00000
    259      -4.0114      2.00000
    260      -4.0088      2.00000
    261      -3.9925      2.00000
    262      -3.8835      2.00000
    263      -3.8185      2.00000
    264      -3.7971      2.00000
    265      -3.7470      2.00000
    266      -3.7310      2.00000
    267      -3.6772      2.00000
    268      -3.5773      2.00000
    269      -2.5299      2.00000
    270      -2.4766      2.00000
    271      -2.4288      2.00000
    272      -2.4143      2.00000
    273      -2.3088      2.00000
    274      -2.2956      2.00000
    275      -2.2187      1.99916
    276      -2.2060      1.99712
    277      -2.1865      1.98488
    278      -2.1662      1.93641
    279      -2.1459      1.79990
    280      -2.1343      1.65835
    281      -2.1226      1.46483
    282      -1.1040      0.00000
    283      -0.3571      0.00000
    284      -0.0667      0.00000
    285       0.2095      0.00000
    286       0.3827      0.00000
    287       0.4177      0.00000
    288       0.6854      0.00000
    289       0.9830      0.00000
    290       1.1346      0.00000
    291       1.2487      0.00000
    292       1.4057      0.00000
    293       1.5452      0.00000
    294       1.5799      0.00000
    295       1.8436      0.00000
    296       1.8723      0.00000
    297       1.9709      0.00000
    298       2.0830      0.00000
    299       2.1500      0.00000
    300       2.2069      0.00000
    301       2.2402      0.00000
    302       2.3319      0.00000
    303       2.3605      0.00000
    304       2.4213      0.00000
    305       2.4715      0.00000
    306       2.5321      0.00000
    307       2.5371      0.00000
    308       2.6139      0.00000
    309       2.6373      0.00000
    310       2.7173      0.00000
    311       2.7720      0.00000
    312       2.8042      0.00000
    313       2.8352      0.00000
    314       2.9154      0.00000
    315       2.9276      0.00000
    316       2.9619      0.00000
    317       3.0215      0.00000
    318       3.0975      0.00000
    319       3.1478      0.00000
    320       3.1609      0.00000
    321       3.1876      0.00000
    322       3.2582      0.00000
    323       3.2991      0.00000
    324       3.3399      0.00000
    325       3.3568      0.00000
    326       3.4315      0.00000
    327       3.4403      0.00000
    328       3.4710      0.00000
    329       3.5329      0.00000
    330       3.5633      0.00000
    331       3.5811      0.00000
    332       3.6163      0.00000
    333       3.6768      0.00000
    334       3.7331      0.00000
    335       3.7699      0.00000
    336       3.7967      0.00000
    337       3.8269      0.00000
    338       3.8308      0.00000
    339       3.8864      0.00000
    340       3.8872      0.00000
    341       3.9200      0.00000
    342       3.9280      0.00000
    343       3.9343      0.00000
    344       3.9726      0.00000
    345       3.9928      0.00000
    346       4.0469      0.00000
    347       4.1151      0.00000
    348       4.1556      0.00000
    349       4.1827      0.00000
    350       4.2032      0.00000
    351       4.2361      0.00000
    352       4.3137      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0940      2.00000
      2     -31.9283      2.00000
      3     -31.0736      2.00000
      4     -31.0736      2.00000
      5     -30.6042      2.00000
      6     -30.2143      2.00000
      7     -30.0303      2.00000
      8     -30.0289      2.00000
      9     -28.7249      2.00000
     10     -28.7159      2.00000
     11     -27.9674      2.00000
     12     -27.9628      2.00000
     13     -26.2295      2.00000
     14     -25.6622      2.00000
     15     -25.6565      2.00000
     16     -25.5872      2.00000
     17     -25.5604      2.00000
     18     -25.4980      2.00000
     19     -25.2991      2.00000
     20     -25.2869      2.00000
     21     -24.6894      2.00000
     22     -24.6850      2.00000
     23     -24.6841      2.00000
     24     -24.6722      2.00000
     25     -24.6019      2.00000
     26     -24.5529      2.00000
     27     -24.5519      2.00000
     28     -24.4844      2.00000
     29     -24.4395      2.00000
     30     -24.4148      2.00000
     31     -24.4072      2.00000
     32     -24.2192      2.00000
     33     -24.2190      2.00000
     34     -24.1062      2.00000
     35     -23.9540      2.00000
     36     -23.9517      2.00000
     37     -23.7402      2.00000
     38     -23.7349      2.00000
     39     -23.7127      2.00000
     40     -23.6928      2.00000
     41     -23.6776      2.00000
     42     -23.2601      2.00000
     43     -23.2579      2.00000
     44     -22.7643      2.00000
     45     -22.7640      2.00000
     46     -22.5547      2.00000
     47     -22.3595      2.00000
     48     -22.3502      2.00000
     49     -22.1610      2.00000
     50     -22.1588      2.00000
     51     -20.6178      2.00000
     52     -20.6164      2.00000
     53     -20.5493      2.00000
     54     -20.5467      2.00000
     55     -20.5154      2.00000
     56     -20.5149      2.00000
     57     -20.4523      2.00000
     58     -20.4500      2.00000
     59     -20.2848      2.00000
     60     -20.2843      2.00000
     61     -20.0314      2.00000
     62     -20.0279      2.00000
     63     -18.6196      2.00000
     64     -17.9096      2.00000
     65     -16.8235      2.00000
     66     -16.7965      2.00000
     67     -16.7200      2.00000
     68     -16.2811      2.00000
     69     -15.8615      2.00000
     70     -15.7867      2.00000
     71     -15.6122      2.00000
     72     -15.5461      2.00000
     73     -15.4818      2.00000
     74     -15.4735      2.00000
     75     -15.2171      2.00000
     76     -15.2140      2.00000
     77     -14.6015      2.00000
     78     -14.5968      2.00000
     79     -14.5633      2.00000
     80     -14.5606      2.00000
     81     -14.5446      2.00000
     82     -14.5393      2.00000
     83     -14.3855      2.00000
     84     -14.2301      2.00000
     85     -14.1896      2.00000
     86     -14.0815      2.00000
     87     -14.0687      2.00000
     88     -14.0680      2.00000
     89     -14.0289      2.00000
     90     -13.9567      2.00000
     91     -13.7688      2.00000
     92     -13.7310      2.00000
     93     -13.7167      2.00000
     94     -13.6380      2.00000
     95     -13.6313      2.00000
     96     -13.6291      2.00000
     97     -13.5630      2.00000
     98     -13.5325      2.00000
     99     -13.5104      2.00000
    100     -13.4881      2.00000
    101     -13.4871      2.00000
    102     -13.4102      2.00000
    103     -13.3786      2.00000
    104     -13.3184      2.00000
    105     -13.1736      2.00000
    106     -13.1339      2.00000
    107     -12.5234      2.00000
    108     -12.2028      2.00000
    109     -12.1522      2.00000
    110     -12.1479      2.00000
    111     -12.1093      2.00000
    112     -12.0239      2.00000
    113     -11.7688      2.00000
    114     -11.7210      2.00000
    115     -11.7009      2.00000
    116     -11.6537      2.00000
    117     -11.5766      2.00000
    118     -11.4782      2.00000
    119     -11.4733      2.00000
    120     -11.3229      2.00000
    121     -11.2914      2.00000
    122     -11.1685      2.00000
    123     -11.1000      2.00000
    124     -10.9413      2.00000
    125     -10.9300      2.00000
    126     -10.8123      2.00000
    127     -10.8121      2.00000
    128     -10.8031      2.00000
    129     -10.6995      2.00000
    130     -10.6882      2.00000
    131     -10.6628      2.00000
    132     -10.4797      2.00000
    133     -10.4584      2.00000
    134     -10.4096      2.00000
    135     -10.3961      2.00000
    136     -10.3602      2.00000
    137     -10.3525      2.00000
    138     -10.2561      2.00000
    139     -10.1403      2.00000
    140     -10.0414      2.00000
    141     -10.0239      2.00000
    142     -10.0233      2.00000
    143      -9.8773      2.00000
    144      -9.8663      2.00000
    145      -9.4747      2.00000
    146      -9.4462      2.00000
    147      -9.2411      2.00000
    148      -9.1893      2.00000
    149      -9.1103      2.00000
    150      -9.1025      2.00000
    151      -8.8236      2.00000
    152      -8.7904      2.00000
    153      -8.5939      2.00000
    154      -8.5533      2.00000
    155      -8.4977      2.00000
    156      -8.4823      2.00000
    157      -8.4253      2.00000
    158      -8.4219      2.00000
    159      -8.3391      2.00000
    160      -8.2933      2.00000
    161      -8.2437      2.00000
    162      -8.1574      2.00000
    163      -8.1207      2.00000
    164      -8.1035      2.00000
    165      -8.0711      2.00000
    166      -7.9859      2.00000
    167      -7.9802      2.00000
    168      -7.9236      2.00000
    169      -7.8941      2.00000
    170      -7.8810      2.00000
    171      -7.8631      2.00000
    172      -7.8607      2.00000
    173      -7.8287      2.00000
    174      -7.8080      2.00000
    175      -7.7931      2.00000
    176      -7.7469      2.00000
    177      -7.7357      2.00000
    178      -7.6455      2.00000
    179      -7.5970      2.00000
    180      -7.5853      2.00000
    181      -7.5576      2.00000
    182      -7.5104      2.00000
    183      -7.4618      2.00000
    184      -7.4405      2.00000
    185      -7.4158      2.00000
    186      -7.4002      2.00000
    187      -7.3648      2.00000
    188      -7.3398      2.00000
    189      -7.3282      2.00000
    190      -7.3042      2.00000
    191      -7.2708      2.00000
    192      -7.2329      2.00000
    193      -7.2203      2.00000
    194      -7.2169      2.00000
    195      -7.0962      2.00000
    196      -7.0146      2.00000
    197      -7.0016      2.00000
    198      -6.9819      2.00000
    199      -6.9270      2.00000
    200      -6.8131      2.00000
    201      -6.7752      2.00000
    202      -6.6428      2.00000
    203      -6.6063      2.00000
    204      -6.5076      2.00000
    205      -6.4898      2.00000
    206      -6.4193      2.00000
    207      -6.3347      2.00000
    208      -6.3343      2.00000
    209      -6.2772      2.00000
    210      -6.2567      2.00000
    211      -6.2134      2.00000
    212      -6.1853      2.00000
    213      -6.0241      2.00000
    214      -5.9386      2.00000
    215      -5.9112      2.00000
    216      -5.7994      2.00000
    217      -5.7688      2.00000
    218      -5.7271      2.00000
    219      -5.6735      2.00000
    220      -5.6343      2.00000
    221      -5.6124      2.00000
    222      -5.4778      2.00000
    223      -5.4523      2.00000
    224      -5.4126      2.00000
    225      -5.3570      2.00000
    226      -5.1943      2.00000
    227      -5.1484      2.00000
    228      -5.1476      2.00000
    229      -5.1255      2.00000
    230      -5.0828      2.00000
    231      -5.0219      2.00000
    232      -4.9668      2.00000
    233      -4.9413      2.00000
    234      -4.8701      2.00000
    235      -4.8679      2.00000
    236      -4.8472      2.00000
    237      -4.8103      2.00000
    238      -4.7748      2.00000
    239      -4.7699      2.00000
    240      -4.6849      2.00000
    241      -4.5869      2.00000
    242      -4.5618      2.00000
    243      -4.5490      2.00000
    244      -4.4948      2.00000
    245      -4.4053      2.00000
    246      -4.3582      2.00000
    247      -4.3548      2.00000
    248      -4.3460      2.00000
    249      -4.3393      2.00000
    250      -4.2840      2.00000
    251      -4.2514      2.00000
    252      -4.2358      2.00000
    253      -4.1943      2.00000
    254      -4.1583      2.00000
    255      -4.1455      2.00000
    256      -4.1240      2.00000
    257      -4.1098      2.00000
    258      -4.0523      2.00000
    259      -4.0380      2.00000
    260      -4.0197      2.00000
    261      -3.9988      2.00000
    262      -3.9187      2.00000
    263      -3.8223      2.00000
    264      -3.7950      2.00000
    265      -3.7607      2.00000
    266      -3.7251      2.00000
    267      -3.6720      2.00000
    268      -3.5790      2.00000
    269      -2.5318      2.00000
    270      -2.4788      2.00000
    271      -2.4222      2.00000
    272      -2.4074      2.00000
    273      -2.2998      2.00000
    274      -2.2881      2.00000
    275      -2.2232      1.99947
    276      -2.2087      1.99776
    277      -2.1941      1.99183
    278      -2.1734      1.96036
    279      -2.1436      1.77526
    280      -2.1209      1.43325
    281      -1.9877      0.00140
    282      -0.8454      0.00000
    283      -0.5281      0.00000
    284      -0.2292      0.00000
    285      -0.1768      0.00000
    286       0.1567      0.00000
    287       0.7892      0.00000
    288       0.9425      0.00000
    289       1.0467      0.00000
    290       1.1560      0.00000
    291       1.2439      0.00000
    292       1.3608      0.00000
    293       1.5475      0.00000
    294       1.6137      0.00000
    295       1.8201      0.00000
    296       1.8670      0.00000
    297       1.8785      0.00000
    298       2.0148      0.00000
    299       2.1069      0.00000
    300       2.1452      0.00000
    301       2.2629      0.00000
    302       2.3865      0.00000
    303       2.4495      0.00000
    304       2.4782      0.00000
    305       2.5223      0.00000
    306       2.6394      0.00000
    307       2.6628      0.00000
    308       2.7112      0.00000
    309       2.7632      0.00000
    310       2.7841      0.00000
    311       2.8069      0.00000
    312       2.8075      0.00000
    313       2.8465      0.00000
    314       2.9115      0.00000
    315       2.9513      0.00000
    316       3.0337      0.00000
    317       3.0489      0.00000
    318       3.0941      0.00000
    319       3.1647      0.00000
    320       3.1770      0.00000
    321       3.2201      0.00000
    322       3.2560      0.00000
    323       3.2809      0.00000
    324       3.3070      0.00000
    325       3.3613      0.00000
    326       3.3991      0.00000
    327       3.4377      0.00000
    328       3.4561      0.00000
    329       3.4933      0.00000
    330       3.5039      0.00000
    331       3.5409      0.00000
    332       3.5648      0.00000
    333       3.6115      0.00000
    334       3.6441      0.00000
    335       3.6441      0.00000
    336       3.6913      0.00000
    337       3.7467      0.00000
    338       3.7474      0.00000
    339       3.8122      0.00000
    340       3.8790      0.00000
    341       3.8995      0.00000
    342       3.9468      0.00000
    343       3.9951      0.00000
    344       3.9955      0.00000
    345       4.0308      0.00000
    346       4.0442      0.00000
    347       4.1014      0.00000
    348       4.1155      0.00000
    349       4.1583      0.00000
    350       4.1683      0.00000
    351       4.1863      0.00000
    352       4.2762      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.641  -0.330   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.330  -1.842   0.000  -0.002   0.005   0.000  -0.002   0.004
  0.000   0.000 -17.302  -0.000   0.000 -17.037  -0.000   0.000
 -0.002  -0.002  -0.000 -17.319  -0.004  -0.000 -17.053  -0.004
  0.003   0.005   0.000  -0.004 -17.322   0.000  -0.004 -17.056
  0.000   0.000 -17.037  -0.000   0.000 -16.768  -0.000   0.000
 -0.002  -0.002  -0.000 -17.053  -0.004  -0.000 -16.783  -0.004
  0.003   0.004   0.000  -0.004 -17.056   0.000  -0.004 -16.786
  0.000   0.000   0.004   0.000  -0.000   0.004   0.000  -0.000
 -0.000  -0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.002
 -0.003  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.001
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.038   0.067   0.000   0.039  -0.068   0.000   0.000   0.002   0.002   0.006
 -0.006   0.195   0.000   0.065  -0.155   0.000  -0.044   0.116   0.000   0.000  -0.009  -0.013  -0.017
  0.000   0.000   4.011   0.000   0.000  -1.875   0.000   0.000  -0.064   0.064   0.000   0.000   0.000
 -0.038   0.065   0.000   2.739  -0.457   0.000  -0.800   0.403   0.000   0.000  -0.004  -0.015  -0.042
  0.067  -0.155   0.000  -0.457   2.539   0.000   0.403  -0.634   0.000   0.000   0.027  -0.016   0.003
  0.000   0.000  -1.875   0.000   0.000   1.755   0.000   0.000   0.051  -0.053   0.000   0.000   0.000
  0.039  -0.044   0.000  -0.800   0.403   0.000   0.871  -0.351   0.000   0.000   0.009   0.008   0.037
 -0.068   0.116   0.000   0.403  -0.634   0.000  -0.351   0.737   0.000   0.000  -0.020   0.016  -0.009
  0.000   0.000  -0.064   0.000   0.000   0.051   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.064   0.000   0.000  -0.053   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.004   0.027   0.000   0.009  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.013   0.000  -0.015  -0.016   0.000   0.008   0.016   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.017   0.000  -0.042   0.003   0.000   0.037  -0.009   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196229
  Edisp (eV):   -8.22206

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89388.91460 87893.91256-99929.10114     0.00000    -0.00000    57.61393
  Hartree 98462.93984 97689.60712-86478.43455     0.00000    -0.00000   118.80592
  E(xc)   -2500.97830 -2505.20925 -2505.93830     0.00000     0.00000    -0.09471
  Local  ************************178671.20345    -0.00000     0.00000  -187.93033
  n-local  -661.08906  -677.70597  -678.50710    -0.00000    -0.00000    -3.92945
  augment   149.49928   159.70487   162.73989    -0.00000     0.00000    -0.68336
  Kinetic 10096.58433 10292.58912 10292.83859     0.00000     0.00000    15.28313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.48369    -9.26344    -6.86955    -0.00000     0.00000     0.22506
  -------------------------------------------------------------------------------------
  Total      -1.84579     3.00309    -3.42080     0.00000     0.00000    -0.70981
  in kB      -0.80263     1.30587    -1.48751     0.00000     0.00000    -0.30865
  external pressure =       -0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.154E+03 0.636E-11 0.824E+03   -.152E+03 0.547E-13 -.825E+03   -.168E+01 0.000E+00 0.892E+00   0.107E-01 0.150E-11 0.286E-01
   -.148E+03 0.198E-11 -.354E+02   0.148E+03 -.101E-13 0.321E+02   0.741E-01 0.000E+00 0.311E+01   -.157E-01 0.547E-12 0.703E-01
   0.527E+02 -.459E+02 0.141E+03   -.529E+02 0.455E+02 -.144E+03   0.862E-01 0.295E+00 0.324E+01   0.498E-03 0.173E-01 0.589E-01
   0.527E+02 0.459E+02 0.141E+03   -.529E+02 -.455E+02 -.144E+03   0.862E-01 -.295E+00 0.324E+01   0.498E-03 -.173E-01 0.589E-01
   -.103E+03 -.271E-11 0.336E+02   0.103E+03 0.173E-13 -.345E+02   -.197E+00 0.000E+00 0.998E+00   0.132E-01 -.475E-12 0.357E-01
   0.161E+03 -.961E-12 0.110E+04   -.158E+03 -.173E-13 -.110E+04   -.342E+01 0.000E+00 0.406E+00   -.508E-01 0.357E-12 -.244E-02
   -.822E+02 -.107E+03 0.913E+03   0.827E+02 0.107E+03 -.915E+03   -.436E+00 0.192E+00 0.129E+01   -.333E-03 0.221E-01 0.128E-01
   -.822E+02 0.107E+03 0.913E+03   0.827E+02 -.107E+03 -.915E+03   -.436E+00 -.192E+00 0.129E+01   -.333E-03 -.221E-01 0.128E-01
   0.433E+01 -.106E+02 0.865E+02   -.445E+01 0.108E+02 -.885E+02   0.126E+00 -.345E+00 0.211E+01   -.220E-02 0.275E-02 0.106E-01
   0.433E+01 0.106E+02 0.865E+02   -.445E+01 -.108E+02 -.885E+02   0.126E+00 0.345E+00 0.211E+01   -.220E-02 -.275E-02 0.106E-01
   0.723E+01 0.283E+01 -.209E+03   -.839E+01 -.217E+01 0.208E+03   0.117E+01 -.669E+00 0.666E+00   0.219E-02 -.829E-02 0.115E-01
   0.723E+01 -.283E+01 -.209E+03   -.839E+01 0.217E+01 0.208E+03   0.117E+01 0.669E+00 0.666E+00   0.219E-02 0.829E-02 0.115E-01
   0.358E+01 0.205E-12 -.207E+03   -.259E+01 0.314E-14 0.207E+03   -.106E+01 0.000E+00 0.880E-01   -.752E-03 0.117E-13 0.522E-02
   0.193E+02 -.480E-12 -.274E+03   -.192E+02 0.216E-14 0.272E+03   -.407E-01 0.000E+00 0.240E+01   -.494E-02 0.269E-13 0.214E-01
   0.490E+01 -.187E+02 -.171E+03   -.323E+01 0.181E+02 0.170E+03   -.177E+01 0.765E+00 0.716E+00   -.152E-02 -.510E-02 0.906E-02
   0.490E+01 0.187E+02 -.171E+03   -.323E+01 -.181E+02 0.170E+03   -.177E+01 -.765E+00 0.716E+00   -.152E-02 0.510E-02 0.906E-02
   0.559E+01 0.357E+02 -.321E+03   -.249E+01 -.361E+02 0.315E+03   -.316E+01 0.216E+00 0.705E+01   0.433E-02 0.187E-02 0.180E-01
   0.559E+01 -.357E+02 -.321E+03   -.249E+01 0.361E+02 0.315E+03   -.316E+01 -.216E+00 0.705E+01   0.433E-02 -.187E-02 0.180E-01
   0.154E+02 0.470E+01 -.379E+03   -.150E+02 -.228E+01 0.379E+03   -.528E+00 -.243E+01 0.613E+00   0.264E-02 -.258E-01 0.549E-01
   0.154E+02 -.470E+01 -.379E+03   -.150E+02 0.228E+01 0.379E+03   -.528E+00 0.243E+01 0.613E+00   0.264E-02 0.258E-01 0.549E-01
   0.235E+02 0.778E+01 0.723E+03   -.244E+02 -.623E+01 -.727E+03   0.906E+00 -.191E+01 0.366E+01   -.172E-03 0.144E-01 0.226E-01
   0.235E+02 -.778E+01 0.723E+03   -.244E+02 0.623E+01 -.727E+03   0.906E+00 0.191E+01 0.366E+01   -.172E-03 -.144E-01 0.226E-01
   -.220E+02 0.410E+02 0.675E+03   0.231E+02 -.395E+02 -.678E+03   -.153E+01 -.126E+01 0.359E+01   0.154E-01 -.242E-01 0.511E-01
   -.220E+02 -.410E+02 0.675E+03   0.231E+02 0.395E+02 -.678E+03   -.153E+01 0.126E+01 0.359E+01   0.154E-01 0.242E-01 0.511E-01
   0.122E+03 0.184E-12 -.229E+02   -.123E+03 0.807E-15 0.224E+02   0.227E+00 0.000E+00 0.457E+00   -.814E-02 0.456E-12 0.631E-01
   -.147E+02 0.600E-11 -.811E+03   0.147E+02 0.159E-13 0.812E+03   0.799E-01 0.000E+00 -.650E+00   0.185E-01 0.524E-12 0.329E-01
   -.945E+01 -.797E+02 -.215E+03   0.982E+01 0.796E+02 0.214E+03   -.376E+00 0.533E-01 0.126E+01   0.147E-01 -.271E-02 0.348E-01
   -.945E+01 0.797E+02 -.215E+03   0.982E+01 -.796E+02 0.214E+03   -.376E+00 -.533E-01 0.126E+01   0.147E-01 0.271E-02 0.348E-01
   0.410E+02 -.737E-12 0.174E+03   -.397E+02 -.213E-13 -.178E+03   -.127E+01 0.000E+00 0.392E+01   0.189E-01 -.432E-12 0.422E-01
   0.352E+02 0.515E-11 0.668E+03   -.357E+02 0.275E-13 -.670E+03   0.708E+00 0.000E+00 0.162E+01   -.852E-02 -.130E-12 0.380E-01
   -.137E+02 -.558E+02 0.289E+03   0.133E+02 0.557E+02 -.290E+03   0.487E+00 0.161E+00 0.814E+00   -.431E-02 0.126E-03 0.539E-01
   -.137E+02 0.558E+02 0.289E+03   0.133E+02 -.557E+02 -.290E+03   0.487E+00 -.161E+00 0.814E+00   -.431E-02 -.126E-03 0.539E-01
   0.761E+01 -.153E+03 -.890E+03   -.724E+01 0.174E+03 0.929E+03   -.340E+00 -.210E+02 -.386E+02   -.980E-02 -.412E-01 0.369E-01
   0.761E+01 0.153E+03 -.890E+03   -.724E+01 -.174E+03 0.929E+03   -.340E+00 0.210E+02 -.386E+02   -.980E-02 0.412E-01 0.369E-01
   -.503E+02 0.271E+03 -.578E+03   0.547E+02 -.305E+03 0.597E+03   -.450E+01 0.345E+02 -.186E+02   0.108E-01 -.153E-01 0.376E-01
   -.503E+02 -.271E+03 -.578E+03   0.547E+02 0.305E+03 0.597E+03   -.450E+01 -.345E+02 -.186E+02   0.108E-01 0.153E-01 0.376E-01
   0.226E+03 0.452E+02 -.214E+03   -.264E+03 -.466E+02 0.198E+03   0.384E+02 0.146E+01 0.163E+02   -.106E-01 -.512E-02 0.180E-01
   0.226E+03 -.452E+02 -.214E+03   -.264E+03 0.466E+02 0.198E+03   0.384E+02 -.146E+01 0.163E+02   -.106E-01 0.512E-02 0.180E-01
   -.365E+02 -.163E+03 -.630E+03   0.431E+02 0.185E+03 0.651E+03   -.652E+01 -.218E+02 -.209E+02   0.336E-02 -.997E-02 0.133E-01
   -.365E+02 0.163E+03 -.630E+03   0.431E+02 -.185E+03 0.651E+03   -.652E+01 0.218E+02 -.209E+02   0.336E-02 0.997E-02 0.133E-01
   -.895E+02 0.206E+03 -.481E+03   0.104E+03 -.242E+03 0.482E+03   -.142E+02 0.367E+02 -.125E+01   -.188E-01 -.251E-01 0.731E-01
   -.895E+02 -.206E+03 -.481E+03   0.104E+03 0.242E+03 0.482E+03   -.142E+02 -.367E+02 -.125E+01   -.188E-01 0.251E-01 0.731E-01
   0.254E+03 0.104E+02 -.192E+03   -.294E+03 -.134E+02 0.168E+03   0.403E+02 0.298E+01 0.244E+02   0.511E-02 -.148E-01 0.492E-01
   0.254E+03 -.104E+02 -.192E+03   -.294E+03 0.134E+02 0.168E+03   0.403E+02 -.298E+01 0.244E+02   0.511E-02 0.148E-01 0.492E-01
   -.151E+03 -.374E+02 0.793E+02   0.179E+03 0.457E+02 -.124E+03   -.279E+02 -.820E+01 0.449E+02   0.374E-02 0.156E-01 0.341E-01
   -.151E+03 0.374E+02 0.793E+02   0.179E+03 -.457E+02 -.124E+03   -.279E+02 0.820E+01 0.449E+02   0.374E-02 -.156E-01 0.341E-01
   -.174E+03 -.690E+02 -.370E+02   0.203E+03 0.832E+02 -.123E+00   -.288E+02 -.144E+02 0.371E+02   -.579E-02 -.121E-01 0.387E-01
   -.174E+03 0.690E+02 -.370E+02   0.203E+03 -.832E+02 -.123E+00   -.288E+02 0.144E+02 0.371E+02   -.579E-02 0.121E-01 0.387E-01
   0.103E+03 0.106E-11 -.538E+03   -.764E+02 0.881E-14 0.550E+03   -.259E+02 0.000E+00 -.123E+02   0.298E-01 -.659E-13 0.128E+00
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 -----------------------------------------------------------------------------------------------
   0.633E+02 0.406E-10 -.220E+03   0.118E-11 0.134E-12 -.217E-11   -.633E+02 0.000E+00 0.218E+03   -.342E-01 -.387E-11 0.262E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.17438      8.02780      1.35956         0.131029      0.000000      0.009327
      4.67427      8.02780      5.51323        -0.051226      0.000000     -0.047115
      5.38682     13.07452      4.08948        -0.057393     -0.002795      0.154203
      5.38682      2.98108      4.08948        -0.057393      0.002795      0.154203
      0.98250      0.00000      5.06922         0.045570      0.000000      0.120414
      2.65604      0.00000      0.17306        -0.072173      0.000000      0.007795
      2.80458      5.54339      1.28781         0.000397     -0.046432      0.041732
      2.80458     10.51221      1.28781         0.000397      0.046432      0.041732
      9.42652     11.95439      2.94445         0.022732     -0.118616      0.145619
      9.42652      4.10121      2.94445         0.022732      0.118616      0.145619
      1.19749     11.90050      8.62723        -0.032551     -0.055347     -0.099049
      1.19749      4.15510      8.62723        -0.032551      0.055347     -0.099049
      7.84298      0.00000      9.00281        -0.086378      0.000000     -0.185234
      3.24995      8.02780      9.24436        -0.016437      0.000000     -0.163055
      5.60394     12.37273      8.20501        -0.066853      0.150316      0.032942
      5.60394      3.68287      8.20501        -0.066853     -0.150316      0.032942
      8.41549     13.28635      7.27421        -0.089582     -0.093046      0.220856
      8.41549      2.76925      7.27421        -0.089582      0.093046      0.220856
      3.54643     10.80348      7.69953        -0.181015     -0.093407     -0.277799
      3.54643      5.25212      7.69953        -0.181015      0.093407     -0.277799
      9.20702      5.42745      0.62503         0.022716     -0.318403      0.179759
      9.20702     10.62815      0.62503         0.022716      0.318403      0.179759
      4.68645      2.83340      0.88302        -0.376992      0.162230     -0.255806
      4.68645     13.22220      0.88302        -0.376992     -0.162230     -0.255806
      1.45705      8.02780      5.34557        -0.053232      0.000000      0.090364
      8.14520      8.02780      9.95825         0.088500      0.000000     -0.096562
      3.25376     14.20814      6.62318         0.022337     -0.050915      0.039428
      3.25376      1.84746      6.62318         0.022337      0.050915      0.039428
      6.85326      0.00000      4.80994         0.144277      0.000000     -0.323475
      0.01120      0.00000      2.16198         0.112700      0.000000      0.110569
      5.48333      6.07293      3.45563        -0.002683      0.002040      0.025542
      5.48333      9.98267      3.45563        -0.002683     -0.002040      0.025542
      3.58242     11.59245      8.99004         0.031977      0.052285     -0.023714
      3.58242      4.46315      8.99004         0.031977     -0.052285     -0.023714
      8.91470     12.08656      8.04935        -0.078560      0.068928     -0.051041
      8.91470      3.96904      8.04935        -0.078560     -0.068928     -0.051041
      6.95704     13.10734      7.03511         0.260870      0.095946     -0.113631
      6.95704      2.94826      7.03511         0.260870     -0.095946     -0.113631
      8.57033     14.46711      8.24886         0.016708     -0.047065     -0.040822
      8.57033      1.58849      8.24886         0.016708      0.047065     -0.040822
      3.94248      9.38540      7.98983         0.029214      0.088485      0.065411
      3.94248      6.67020      7.98983         0.029214     -0.088485      0.065411
      2.15942     10.87402      7.17887         0.095163     -0.039047      0.059216
      2.15942      5.18158      7.17887         0.095163      0.039047      0.059216
      9.18978     13.54477      6.09336         0.099200      0.075876     -0.193130
      9.18978      2.51083      6.09336         0.099200     -0.075876     -0.193130
      4.56537     11.35961      6.79017        -0.040716     -0.155110     -0.073325
      4.56537      4.69599      6.79017        -0.040716      0.155110     -0.073325
      1.42376      8.02780      8.38672         0.345667      0.000000     -0.358247
      8.17577     10.92843      4.45772         0.054154      0.032927     -0.066913
      8.17577      5.12717      4.45772         0.054154     -0.032927     -0.066913
      1.55357     13.84190      8.91730         0.078620      0.082263      0.023228
      1.55357      2.21370      8.91730         0.078620     -0.082263      0.023228
      6.35261     10.62852      9.05223        -0.106333      0.111995      0.003008
      6.35261      5.42708      9.05223        -0.106333     -0.111995      0.003008
      1.38596     10.99115      4.13525         0.022166     -0.062831     -0.046727
      1.38596      5.06445      4.13525         0.022166      0.062831     -0.046727
      3.05528      8.02780      2.34199         0.050132      0.000000      0.078017
      4.81969      4.21391      0.39011         0.055080      0.057128     -0.047107
      4.81969     11.84169      0.39011         0.055080     -0.057128     -0.047107
      9.36522      3.93262      0.91848         0.003870      0.463873     -0.223738
      9.36522     12.12298      0.91848         0.003870     -0.463873     -0.223738
      0.69069      5.88686     -0.25177        -0.109468      0.006664     -0.027653
      0.69069     10.16874     -0.25177        -0.109468     -0.006664     -0.027653
      7.87269      5.74144      0.11155         0.005250      0.056487     -0.156612
      7.87269     10.31416      0.11155         0.005250     -0.056487     -0.156612
      4.27211      1.93236     -0.20650        -0.066386     -0.067348      0.071660
      4.27211     14.12324     -0.20650        -0.066386      0.067348      0.071660
      5.94461      2.36304      1.50384         0.483212     -0.210775      0.235469
      5.94461     13.69256      1.50384         0.483212      0.210775      0.235469
      9.36424      6.03458      2.03782         0.080979     -0.077258     -0.062335
      9.36424     10.02102      2.03782         0.080979      0.077258     -0.062335
      3.64019      2.80704      2.00921        -0.020714     -0.016884     -0.028933
      3.64019     13.24856      2.00921        -0.020714      0.016884     -0.028933
      4.98544      8.02780     10.45914         0.001784      0.000000     -0.113008
      6.26672      0.00000     10.10775        -0.154366      0.000000      0.180825
     -0.46654      0.00000     10.61146         0.754729      0.000000      0.217432
      1.32694      2.64000      3.10049         0.023759     -0.298581      0.003592
      1.32694     13.41560      3.10049         0.023759      0.298581      0.003592
      5.93828     13.44032      9.87241        -0.068709     -0.049023      0.030397
      5.93828      2.61528      9.87241        -0.068709      0.049023      0.030397
      0.80467     10.60351     10.13333        -0.012296      0.015386      0.012740
      0.80467      5.45209     10.13333        -0.012296     -0.015386      0.012740
      8.02560      2.56424      3.03289        -0.255899     -0.025097     -0.347891
      8.02560     13.49136      3.03289        -0.255899      0.025097     -0.347891
      5.53428      0.00000      7.46846         0.150392      0.000000      0.219344
      1.39607      8.02780      7.35829        -0.054262      0.000000      0.235513
      0.51547      8.02780      8.73673        -0.416964      0.000000      0.089027
      7.32859     10.59069      4.03713        -0.104617      0.075991      0.040904
      7.32859      5.46491      4.03713        -0.104617     -0.075991      0.040904
      8.70583     10.11498      4.54204         0.065784     -0.002787      0.002622
      8.70583      5.94062      4.54204         0.065784      0.002787      0.002622
      2.19489     14.08292      8.12984         0.052490      0.019485      0.120312
      2.19489      1.97268      8.12984         0.052490     -0.019485      0.120312
      0.69517     14.27186      8.67825        -0.144563      0.077948      0.051666
      0.69517      1.78374      8.67825        -0.144563     -0.077948      0.051666
      7.25064     10.24984      8.99294         0.029380      0.047545     -0.059588
      7.25064      5.80576      8.99294         0.029380     -0.047545     -0.059588
      5.73043      9.88050      8.92838         0.065658      0.049446      0.026001
      5.73043      6.17510      8.92838         0.065658     -0.049446      0.026001
      1.37886     10.04134      4.40495        -0.001713      0.083498      0.049812
      1.37886      6.01426      4.40495        -0.001713     -0.083498      0.049812
      1.66322     11.49862      4.91785         0.086917     -0.009325     -0.013510
      1.66322      4.55698      4.91785         0.086917      0.009325     -0.013510
      2.51137      8.02780      3.15511        -0.039011      0.000000     -0.031143
      3.98692      8.02780      2.65057        -0.083323      0.000000      0.056756
      4.83192      8.02780     11.42118        -0.011215      0.000000      0.090071
      5.98391      8.02780     10.32948        -0.026657      0.000000     -0.022387
      5.35213      0.00000      8.42800         0.018962      0.000000     -0.097118
     -0.69637      0.00000     11.55971         0.054496      0.000000     -0.269659
      5.36064      0.00000     10.44798         0.079791      0.000000      0.121369
      0.52031      0.00000     10.53569        -0.736556      0.000000      0.064696
      2.17851      2.71688      2.54169         0.045833      0.182035      0.222782
      2.17851     13.33872      2.54169         0.045833     -0.182035      0.222782
      0.96652      1.76743      2.80976        -0.174326      0.037625     -0.176619
      0.96652     14.28817      2.80976        -0.174326     -0.037625     -0.176619
      5.75530     13.06919     10.75139         0.021579      0.025570     -0.097965
      5.75530      2.98641     10.75139         0.021579     -0.025570     -0.097965
      6.13209     14.42662      9.96316        -0.067215     -0.102518      0.103901
      6.13209      1.62898      9.96316        -0.067215      0.102518      0.103901
     -0.00578     10.04197     10.15161        -0.030378     -0.046301     -0.036449
     -0.00578      6.01363     10.15161        -0.030378      0.046301     -0.036449
      1.53245      9.98204     10.37236         0.042954     -0.024937      0.133846
      1.53245      6.07356     10.37236         0.042954      0.024937      0.133846
      8.42828      1.67375      2.87024        -0.035980      0.176753     -0.001492
      8.42828     14.38185      2.87024        -0.035980     -0.176753     -0.001492
      7.35938      2.62595      2.26120         0.164256     -0.002541      0.255622
      7.35938     13.42965      2.26120         0.164256      0.002541      0.255622
      6.42681      0.00000      6.03947        -0.034211      0.000000      0.246668
      4.64056      0.00000      7.03183         0.141366      0.000000      0.107975
 -----------------------------------------------------------------------------------
    total drift:                               -0.006791      0.000000      0.037740


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.0695722484 eV

  energy  without entropy=     -668.0181735633  energy(sigma->0) =     -668.04387291
 
 d Force = 0.3015474E-01[ 0.224E-02, 0.581E-01]  d Energy = 0.3092175E-01-0.767E-03
 d Force =-0.2859214E+02[-0.281E+02,-0.291E+02]  d Ewald  =-0.2859280E+02 0.664E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2264624E-02  (-0.3884671E+01)
 number of electron     559.9999972 magnetization 
 augmentation part       34.6581564 magnetization 

  free energy =  -0.659844785149E+03  energy without entropy=  -0.659794157556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1122079E+00  (-0.1219638E+00)
 number of electron     559.9999972 magnetization 
 augmentation part       34.5526827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5292
  0.5292

  free energy =  -0.659956993093E+03  energy without entropy=  -0.659893949373E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.5701781E-01  (-0.1662656E+00)
 number of electron     559.9999971 magnetization 
 augmentation part       34.7714098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5404
  0.8758  0.2050

  free energy =  -0.660014010899E+03  energy without entropy=  -0.659984010957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3767853E-01  (-0.6007886E-01)
 number of electron     559.9999972 magnetization 
 augmentation part       34.5896264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3907
  0.8809  0.1718  0.1195

  free energy =  -0.659976332369E+03  energy without entropy=  -0.659925293347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4137179E-01  (-0.7459123E-02)
 number of electron     559.9999972 magnetization 
 augmentation part       34.6443595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6384
  1.2048  0.9630  0.2390  0.1466

  free energy =  -0.659934960574E+03  energy without entropy=  -0.659885182750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2234353E-01  (-0.5926990E-01)
 number of electron     559.9999971 magnetization 
 augmentation part       34.6042069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6888
  1.6529  1.0440  0.2999  0.2999  0.1473

  free energy =  -0.659957304107E+03  energy without entropy=  -0.659912435133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2295580E-01  (-0.4939119E-02)
 number of electron     559.9999971 magnetization 
 augmentation part       34.6416495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  2.0933  1.0534  0.5563  0.3490  0.3490  0.1462

  free energy =  -0.659934348308E+03  energy without entropy=  -0.659886499053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.5761024E-02  (-0.7821324E-02)
 number of electron     559.9999972 magnetization 
 augmentation part       34.6588590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.2310  1.0491  0.5916  0.5916  0.3769  0.3769  0.1463

  free energy =  -0.659928587284E+03  energy without entropy=  -0.659878566603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.3206122E-03  (-0.1524653E-02)
 number of electron     559.9999971 magnetization 
 augmentation part       34.6355706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  2.3360  0.9472  0.9472  0.9800  0.1463  0.3961  0.3961  0.3348

  free energy =  -0.659928266672E+03  energy without entropy=  -0.659877825009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.3214849E-03  (-0.3467981E-03)
 number of electron     559.9999971 magnetization 
 augmentation part       34.6355706 magnetization 

  free energy =  -0.659927945187E+03  energy without entropy=  -0.659877032978E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5123       2 -39.1866       3 -38.3582       4 -38.3582       5 -39.3927
       6 -37.8980       7 -37.2881       8 -37.2881       9 -41.8071      10 -41.8071
      11 -44.5966      12 -44.5966      13 -44.8972      14 -44.8288      15 -44.6630
      16 -44.6630      17 -99.6248      18 -99.6248      19-100.1934      20-100.1934
      21 -96.1586      22 -96.1586      23 -96.2330      24 -96.2330      25 -97.2193
      26 -98.4641      27 -97.1588      28 -97.1588      29 -98.4663      30 -96.6183
      31 -96.0145      32 -96.0145      33 -79.7504      34 -79.7504      35 -79.2945
      36 -79.2945      37 -79.4118      38 -79.4118      39 -79.5523      40 -79.5523
      41 -80.0196      42 -80.0196      43 -79.8268      44 -79.8268      45 -78.7180
      46 -78.7180      47 -79.6185      48 -79.6185      49 -80.0350      50 -78.1033
      51 -78.1033      52 -79.7873      53 -79.7873      54 -80.6674      55 -80.6674
      56 -78.5784      57 -78.5784      58 -77.8359      59 -75.7754      60 -75.7754
      61 -75.9581      62 -75.9581      63 -75.8079      64 -75.8079      65 -75.8019
      66 -75.8019      67 -75.8642      68 -75.8642      69 -76.0294      70 -76.0294
      71 -75.9800      72 -75.9800      73 -76.1166      74 -76.1166      75 -81.0670
      76 -79.8066      77 -81.6743      78 -77.5999      79 -77.5999      80 -80.9103
      81 -80.9103      82 -81.0767      83 -81.0767      84 -77.6339      85 -77.6339
      86 -79.2897      87 -42.5662      88 -43.6610      89 -41.1446      90 -41.1446
      91 -42.1366      92 -42.1366      93 -42.2104      94 -42.2104      95 -43.4196
      96 -43.4196      97 -44.2231      98 -44.2231      99 -44.2988     100 -44.2988
     101 -42.0236     102 -42.0236     103 -42.4469     104 -42.4469     105 -41.7758
     106 -41.6550     107 -44.7827     108 -44.0080     109 -43.4609     110 -45.4691
     111 -44.6456     112 -45.2992     113 -40.3757     114 -40.3757     115 -41.3559
     116 -41.3559     117 -44.9422     118 -44.9422     119 -43.8878     120 -43.8878
     121 -44.4216     122 -44.4216     123 -44.5328     124 -44.5328     125 -41.3006
     126 -41.3006     127 -40.5277     128 -40.5277     129 -41.8730     130 -42.4987
 
 
 
 E-fermi :  -2.0904     XC(G=0):  -4.1985     alpha+bet : -3.1975

 Fermi energy:        -2.0903508953

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0914      2.00000
      2     -31.9169      2.00000
      3     -31.0768      2.00000
      4     -31.0768      2.00000
      5     -30.6163      2.00000
      6     -30.2246      2.00000
      7     -30.0285      2.00000
      8     -30.0272      2.00000
      9     -28.7081      2.00000
     10     -28.6989      2.00000
     11     -27.9719      2.00000
     12     -27.9674      2.00000
     13     -26.2611      2.00000
     14     -25.6561      2.00000
     15     -25.6504      2.00000
     16     -25.5995      2.00000
     17     -25.5651      2.00000
     18     -25.5097      2.00000
     19     -25.3051      2.00000
     20     -25.2931      2.00000
     21     -24.6950      2.00000
     22     -24.6756      2.00000
     23     -24.6546      2.00000
     24     -24.6536      2.00000
     25     -24.5853      2.00000
     26     -24.5782      2.00000
     27     -24.5773      2.00000
     28     -24.4690      2.00000
     29     -24.4164      2.00000
     30     -24.4050      2.00000
     31     -24.3981      2.00000
     32     -24.1813      2.00000
     33     -24.1812      2.00000
     34     -24.1305      2.00000
     35     -23.9708      2.00000
     36     -23.9681      2.00000
     37     -23.7340      2.00000
     38     -23.7332      2.00000
     39     -23.7153      2.00000
     40     -23.7003      2.00000
     41     -23.6708      2.00000
     42     -23.2542      2.00000
     43     -23.2519      2.00000
     44     -22.7505      2.00000
     45     -22.7502      2.00000
     46     -22.5665      2.00000
     47     -22.3492      2.00000
     48     -22.3395      2.00000
     49     -22.1767      2.00000
     50     -22.1743      2.00000
     51     -20.5565      2.00000
     52     -20.5555      2.00000
     53     -20.5405      2.00000
     54     -20.5385      2.00000
     55     -20.5042      2.00000
     56     -20.5021      2.00000
     57     -20.4452      2.00000
     58     -20.4438      2.00000
     59     -20.3152      2.00000
     60     -20.3151      2.00000
     61     -20.0863      2.00000
     62     -20.0829      2.00000
     63     -18.6162      2.00000
     64     -17.9042      2.00000
     65     -16.8349      2.00000
     66     -16.7824      2.00000
     67     -16.7308      2.00000
     68     -16.3110      2.00000
     69     -15.8577      2.00000
     70     -15.7837      2.00000
     71     -15.6109      2.00000
     72     -15.5428      2.00000
     73     -15.4729      2.00000
     74     -15.4715      2.00000
     75     -15.2059      2.00000
     76     -15.2043      2.00000
     77     -14.6036      2.00000
     78     -14.5985      2.00000
     79     -14.5681      2.00000
     80     -14.5637      2.00000
     81     -14.5497      2.00000
     82     -14.5442      2.00000
     83     -14.3878      2.00000
     84     -14.2464      2.00000
     85     -14.2021      2.00000
     86     -14.1060      2.00000
     87     -14.0816      2.00000
     88     -14.0799      2.00000
     89     -14.0361      2.00000
     90     -13.9319      2.00000
     91     -13.7787      2.00000
     92     -13.7263      2.00000
     93     -13.7205      2.00000
     94     -13.6496      2.00000
     95     -13.6300      2.00000
     96     -13.6274      2.00000
     97     -13.5599      2.00000
     98     -13.5312      2.00000
     99     -13.4872      2.00000
    100     -13.4849      2.00000
    101     -13.4799      2.00000
    102     -13.3986      2.00000
    103     -13.3465      2.00000
    104     -13.3282      2.00000
    105     -13.1854      2.00000
    106     -13.1340      2.00000
    107     -12.5045      2.00000
    108     -12.2565      2.00000
    109     -12.1623      2.00000
    110     -12.1559      2.00000
    111     -12.0799      2.00000
    112     -12.0054      2.00000
    113     -11.7777      2.00000
    114     -11.6772      2.00000
    115     -11.6657      2.00000
    116     -11.5888      2.00000
    117     -11.5717      2.00000
    118     -11.4936      2.00000
    119     -11.4758      2.00000
    120     -11.3768      2.00000
    121     -11.3584      2.00000
    122     -11.1642      2.00000
    123     -11.0877      2.00000
    124     -11.0416      2.00000
    125     -10.9802      2.00000
    126     -10.9435      2.00000
    127     -10.9309      2.00000
    128     -10.8116      2.00000
    129     -10.7105      2.00000
    130     -10.6684      2.00000
    131     -10.6268      2.00000
    132     -10.4604      2.00000
    133     -10.4106      2.00000
    134     -10.4085      2.00000
    135     -10.3738      2.00000
    136     -10.3297      2.00000
    137     -10.1628      2.00000
    138     -10.0545      2.00000
    139     -10.0379      2.00000
    140     -10.0283      2.00000
    141      -9.9830      2.00000
    142      -9.9168      2.00000
    143      -9.8932      2.00000
    144      -9.8321      2.00000
    145      -9.5895      2.00000
    146      -9.4550      2.00000
    147      -9.4176      2.00000
    148      -9.4155      2.00000
    149      -9.1543      2.00000
    150      -9.1536      2.00000
    151      -8.7794      2.00000
    152      -8.7296      2.00000
    153      -8.5985      2.00000
    154      -8.5483      2.00000
    155      -8.4491      2.00000
    156      -8.4338      2.00000
    157      -8.4094      2.00000
    158      -8.3658      2.00000
    159      -8.3387      2.00000
    160      -8.2660      2.00000
    161      -8.2089      2.00000
    162      -8.1742      2.00000
    163      -8.1152      2.00000
    164      -8.0780      2.00000
    165      -8.0464      2.00000
    166      -8.0346      2.00000
    167      -8.0310      2.00000
    168      -7.9393      2.00000
    169      -7.9135      2.00000
    170      -7.9057      2.00000
    171      -7.8818      2.00000
    172      -7.8713      2.00000
    173      -7.8594      2.00000
    174      -7.8343      2.00000
    175      -7.7993      2.00000
    176      -7.6955      2.00000
    177      -7.6769      2.00000
    178      -7.6385      2.00000
    179      -7.6142      2.00000
    180      -7.5890      2.00000
    181      -7.5624      2.00000
    182      -7.5082      2.00000
    183      -7.5061      2.00000
    184      -7.4431      2.00000
    185      -7.4260      2.00000
    186      -7.3867      2.00000
    187      -7.3766      2.00000
    188      -7.3287      2.00000
    189      -7.3200      2.00000
    190      -7.3015      2.00000
    191      -7.3011      2.00000
    192      -7.2329      2.00000
    193      -7.2210      2.00000
    194      -7.2141      2.00000
    195      -7.0827      2.00000
    196      -7.0022      2.00000
    197      -6.9938      2.00000
    198      -6.9482      2.00000
    199      -6.8806      2.00000
    200      -6.8422      2.00000
    201      -6.7783      2.00000
    202      -6.6698      2.00000
    203      -6.6385      2.00000
    204      -6.4881      2.00000
    205      -6.4752      2.00000
    206      -6.3829      2.00000
    207      -6.3490      2.00000
    208      -6.3343      2.00000
    209      -6.2636      2.00000
    210      -6.2520      2.00000
    211      -6.2054      2.00000
    212      -6.1648      2.00000
    213      -6.0481      2.00000
    214      -5.9361      2.00000
    215      -5.9307      2.00000
    216      -5.8083      2.00000
    217      -5.7687      2.00000
    218      -5.7340      2.00000
    219      -5.6735      2.00000
    220      -5.6311      2.00000
    221      -5.6231      2.00000
    222      -5.4737      2.00000
    223      -5.4584      2.00000
    224      -5.4262      2.00000
    225      -5.3547      2.00000
    226      -5.2114      2.00000
    227      -5.1399      2.00000
    228      -5.1375      2.00000
    229      -5.1155      2.00000
    230      -5.0858      2.00000
    231      -5.0344      2.00000
    232      -4.9423      2.00000
    233      -4.9097      2.00000
    234      -4.8675      2.00000
    235      -4.8559      2.00000
    236      -4.8411      2.00000
    237      -4.7762      2.00000
    238      -4.7551      2.00000
    239      -4.7521      2.00000
    240      -4.6731      2.00000
    241      -4.5937      2.00000
    242      -4.5911      2.00000
    243      -4.5614      2.00000
    244      -4.5094      2.00000
    245      -4.3998      2.00000
    246      -4.3771      2.00000
    247      -4.3617      2.00000
    248      -4.3143      2.00000
    249      -4.3108      2.00000
    250      -4.2975      2.00000
    251      -4.2797      2.00000
    252      -4.2595      2.00000
    253      -4.1855      2.00000
    254      -4.1718      2.00000
    255      -4.1541      2.00000
    256      -4.1170      2.00000
    257      -4.0947      2.00000
    258      -4.0359      2.00000
    259      -4.0027      2.00000
    260      -3.9976      2.00000
    261      -3.9841      2.00000
    262      -3.8929      2.00000
    263      -3.8204      2.00000
    264      -3.8072      2.00000
    265      -3.7484      2.00000
    266      -3.7269      2.00000
    267      -3.6735      2.00000
    268      -3.5746      2.00000
    269      -2.5379      2.00000
    270      -2.4858      2.00000
    271      -2.4138      2.00000
    272      -2.3992      2.00000
    273      -2.3060      2.00000
    274      -2.2935      2.00000
    275      -2.2222      1.99981
    276      -2.2090      1.99921
    277      -2.1783      1.98714
    278      -2.1568      1.94000
    279      -2.1356      1.79931
    280      -2.1235      1.65096
    281      -2.1119      1.45866
    282      -1.0872      0.00000
    283      -0.3492      0.00000
    284      -0.0543      0.00000
    285       0.2162      0.00000
    286       0.3888      0.00000
    287       0.4160      0.00000
    288       0.6980      0.00000
    289       0.9924      0.00000
    290       1.1316      0.00000
    291       1.2372      0.00000
    292       1.4176      0.00000
    293       1.5604      0.00000
    294       1.5816      0.00000
    295       1.8355      0.00000
    296       1.8886      0.00000
    297       1.9631      0.00000
    298       2.0891      0.00000
    299       2.1483      0.00000
    300       2.1998      0.00000
    301       2.2412      0.00000
    302       2.3287      0.00000
    303       2.3677      0.00000
    304       2.4178      0.00000
    305       2.4619      0.00000
    306       2.5398      0.00000
    307       2.5436      0.00000
    308       2.6184      0.00000
    309       2.6281      0.00000
    310       2.7097      0.00000
    311       2.7746      0.00000
    312       2.8021      0.00000
    313       2.8317      0.00000
    314       2.9171      0.00000
    315       2.9280      0.00000
    316       2.9618      0.00000
    317       3.0349      0.00000
    318       3.1007      0.00000
    319       3.1442      0.00000
    320       3.1603      0.00000
    321       3.1907      0.00000
    322       3.2605      0.00000
    323       3.3033      0.00000
    324       3.3277      0.00000
    325       3.3613      0.00000
    326       3.4260      0.00000
    327       3.4283      0.00000
    328       3.4635      0.00000
    329       3.5351      0.00000
    330       3.5627      0.00000
    331       3.5821      0.00000
    332       3.6182      0.00000
    333       3.6771      0.00000
    334       3.7284      0.00000
    335       3.7642      0.00000
    336       3.8032      0.00000
    337       3.8261      0.00000
    338       3.8284      0.00000
    339       3.8822      0.00000
    340       3.8904      0.00000
    341       3.9192      0.00000
    342       3.9272      0.00000
    343       3.9351      0.00000
    344       3.9718      0.00000
    345       3.9889      0.00000
    346       4.0406      0.00000
    347       4.1137      0.00000
    348       4.1539      0.00000
    349       4.1839      0.00000
    350       4.2018      0.00000
    351       4.2366      0.00000
    352       4.3040      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0914      2.00000
      2     -31.9169      2.00000
      3     -31.0768      2.00000
      4     -31.0768      2.00000
      5     -30.6163      2.00000
      6     -30.2246      2.00000
      7     -30.0285      2.00000
      8     -30.0272      2.00000
      9     -28.7081      2.00000
     10     -28.6988      2.00000
     11     -27.9720      2.00000
     12     -27.9675      2.00000
     13     -26.2610      2.00000
     14     -25.6562      2.00000
     15     -25.6505      2.00000
     16     -25.5995      2.00000
     17     -25.5651      2.00000
     18     -25.5096      2.00000
     19     -25.3049      2.00000
     20     -25.2928      2.00000
     21     -24.6943      2.00000
     22     -24.6745      2.00000
     23     -24.6546      2.00000
     24     -24.6536      2.00000
     25     -24.5857      2.00000
     26     -24.5781      2.00000
     27     -24.5772      2.00000
     28     -24.4721      2.00000
     29     -24.4189      2.00000
     30     -24.4015      2.00000
     31     -24.3948      2.00000
     32     -24.1830      2.00000
     33     -24.1829      2.00000
     34     -24.1308      2.00000
     35     -23.9701      2.00000
     36     -23.9675      2.00000
     37     -23.7339      2.00000
     38     -23.7334      2.00000
     39     -23.7139      2.00000
     40     -23.7017      2.00000
     41     -23.6708      2.00000
     42     -23.2542      2.00000
     43     -23.2519      2.00000
     44     -22.7506      2.00000
     45     -22.7502      2.00000
     46     -22.5665      2.00000
     47     -22.3639      2.00000
     48     -22.3544      2.00000
     49     -22.1599      2.00000
     50     -22.1575      2.00000
     51     -20.5561      2.00000
     52     -20.5551      2.00000
     53     -20.5388      2.00000
     54     -20.5366      2.00000
     55     -20.5032      2.00000
     56     -20.5011      2.00000
     57     -20.4467      2.00000
     58     -20.4454      2.00000
     59     -20.3199      2.00000
     60     -20.3195      2.00000
     61     -20.0863      2.00000
     62     -20.0829      2.00000
     63     -18.6162      2.00000
     64     -17.9041      2.00000
     65     -16.8353      2.00000
     66     -16.7824      2.00000
     67     -16.7310      2.00000
     68     -16.3103      2.00000
     69     -15.8578      2.00000
     70     -15.7836      2.00000
     71     -15.6108      2.00000
     72     -15.5432      2.00000
     73     -15.4731      2.00000
     74     -15.4717      2.00000
     75     -15.2059      2.00000
     76     -15.2038      2.00000
     77     -14.6025      2.00000
     78     -14.5983      2.00000
     79     -14.5664      2.00000
     80     -14.5629      2.00000
     81     -14.5495      2.00000
     82     -14.5438      2.00000
     83     -14.3774      2.00000
     84     -14.2503      2.00000
     85     -14.2021      2.00000
     86     -14.0822      2.00000
     87     -14.0803      2.00000
     88     -14.0701      2.00000
     89     -14.0446      2.00000
     90     -13.9624      2.00000
     91     -13.7792      2.00000
     92     -13.7270      2.00000
     93     -13.7245      2.00000
     94     -13.6477      2.00000
     95     -13.6296      2.00000
     96     -13.6273      2.00000
     97     -13.5613      2.00000
     98     -13.5308      2.00000
     99     -13.5055      2.00000
    100     -13.4868      2.00000
    101     -13.4854      2.00000
    102     -13.3976      2.00000
    103     -13.3719      2.00000
    104     -13.3122      2.00000
    105     -13.1595      2.00000
    106     -13.1191      2.00000
    107     -12.5106      2.00000
    108     -12.2256      2.00000
    109     -12.1574      2.00000
    110     -12.1524      2.00000
    111     -12.1046      2.00000
    112     -12.0331      2.00000
    113     -11.7701      2.00000
    114     -11.7154      2.00000
    115     -11.6933      2.00000
    116     -11.6458      2.00000
    117     -11.5743      2.00000
    118     -11.4709      2.00000
    119     -11.4657      2.00000
    120     -11.3257      2.00000
    121     -11.2916      2.00000
    122     -11.1553      2.00000
    123     -11.0878      2.00000
    124     -10.9464      2.00000
    125     -10.9337      2.00000
    126     -10.8386      2.00000
    127     -10.8346      2.00000
    128     -10.8169      2.00000
    129     -10.6801      2.00000
    130     -10.6795      2.00000
    131     -10.6671      2.00000
    132     -10.4904      2.00000
    133     -10.4587      2.00000
    134     -10.4085      2.00000
    135     -10.3819      2.00000
    136     -10.3643      2.00000
    137     -10.3639      2.00000
    138     -10.2681      2.00000
    139     -10.1550      2.00000
    140     -10.0425      2.00000
    141     -10.0352      2.00000
    142     -10.0183      2.00000
    143      -9.8800      2.00000
    144      -9.8704      2.00000
    145      -9.4547      2.00000
    146      -9.4256      2.00000
    147      -9.2440      2.00000
    148      -9.1916      2.00000
    149      -9.0980      2.00000
    150      -9.0902      2.00000
    151      -8.8139      2.00000
    152      -8.7782      2.00000
    153      -8.5875      2.00000
    154      -8.5443      2.00000
    155      -8.4922      2.00000
    156      -8.4777      2.00000
    157      -8.4229      2.00000
    158      -8.4179      2.00000
    159      -8.3437      2.00000
    160      -8.2919      2.00000
    161      -8.2386      2.00000
    162      -8.1558      2.00000
    163      -8.1230      2.00000
    164      -8.1028      2.00000
    165      -8.0732      2.00000
    166      -7.9865      2.00000
    167      -7.9810      2.00000
    168      -7.9280      2.00000
    169      -7.8889      2.00000
    170      -7.8776      2.00000
    171      -7.8605      2.00000
    172      -7.8583      2.00000
    173      -7.8244      2.00000
    174      -7.8232      2.00000
    175      -7.7930      2.00000
    176      -7.7431      2.00000
    177      -7.7292      2.00000
    178      -7.6441      2.00000
    179      -7.5982      2.00000
    180      -7.5910      2.00000
    181      -7.5627      2.00000
    182      -7.5068      2.00000
    183      -7.4608      2.00000
    184      -7.4451      2.00000
    185      -7.4193      2.00000
    186      -7.4095      2.00000
    187      -7.3791      2.00000
    188      -7.3304      2.00000
    189      -7.3154      2.00000
    190      -7.2994      2.00000
    191      -7.2760      2.00000
    192      -7.2412      2.00000
    193      -7.2297      2.00000
    194      -7.2253      2.00000
    195      -7.0901      2.00000
    196      -7.0071      2.00000
    197      -7.0036      2.00000
    198      -6.9653      2.00000
    199      -6.9137      2.00000
    200      -6.8121      2.00000
    201      -6.7721      2.00000
    202      -6.6404      2.00000
    203      -6.6005      2.00000
    204      -6.4950      2.00000
    205      -6.4772      2.00000
    206      -6.4185      2.00000
    207      -6.3457      2.00000
    208      -6.3248      2.00000
    209      -6.2662      2.00000
    210      -6.2528      2.00000
    211      -6.2048      2.00000
    212      -6.1747      2.00000
    213      -6.0383      2.00000
    214      -5.9318      2.00000
    215      -5.9275      2.00000
    216      -5.7996      2.00000
    217      -5.7691      2.00000
    218      -5.7247      2.00000
    219      -5.6719      2.00000
    220      -5.6252      2.00000
    221      -5.6084      2.00000
    222      -5.4750      2.00000
    223      -5.4492      2.00000
    224      -5.4125      2.00000
    225      -5.3552      2.00000
    226      -5.1939      2.00000
    227      -5.1526      2.00000
    228      -5.1430      2.00000
    229      -5.1162      2.00000
    230      -5.0950      2.00000
    231      -5.0291      2.00000
    232      -4.9663      2.00000
    233      -4.9419      2.00000
    234      -4.8793      2.00000
    235      -4.8634      2.00000
    236      -4.8381      2.00000
    237      -4.8143      2.00000
    238      -4.7848      2.00000
    239      -4.7696      2.00000
    240      -4.7039      2.00000
    241      -4.5795      2.00000
    242      -4.5638      2.00000
    243      -4.5539      2.00000
    244      -4.5076      2.00000
    245      -4.3886      2.00000
    246      -4.3638      2.00000
    247      -4.3591      2.00000
    248      -4.3517      2.00000
    249      -4.3294      2.00000
    250      -4.2893      2.00000
    251      -4.2652      2.00000
    252      -4.2538      2.00000
    253      -4.1754      2.00000
    254      -4.1579      2.00000
    255      -4.1238      2.00000
    256      -4.1176      2.00000
    257      -4.1017      2.00000
    258      -4.0461      2.00000
    259      -4.0293      2.00000
    260      -4.0108      2.00000
    261      -3.9904      2.00000
    262      -3.9255      2.00000
    263      -3.8277      2.00000
    264      -3.8062      2.00000
    265      -3.7616      2.00000
    266      -3.7213      2.00000
    267      -3.6683      2.00000
    268      -3.5765      2.00000
    269      -2.5396      2.00000
    270      -2.4876      2.00000
    271      -2.4079      2.00000
    272      -2.3932      2.00000
    273      -2.2970      2.00000
    274      -2.2860      2.00000
    275      -2.2262      1.99988
    276      -2.2112      1.99937
    277      -2.1859      1.99312
    278      -2.1640      1.96265
    279      -2.1335      1.77806
    280      -2.1105      1.43080
    281      -1.9743      0.00103
    282      -0.8393      0.00000
    283      -0.4963      0.00000
    284      -0.2359      0.00000
    285      -0.1646      0.00000
    286       0.1572      0.00000
    287       0.7845      0.00000
    288       0.9420      0.00000
    289       1.0562      0.00000
    290       1.1717      0.00000
    291       1.2503      0.00000
    292       1.3695      0.00000
    293       1.5313      0.00000
    294       1.6197      0.00000
    295       1.8210      0.00000
    296       1.8715      0.00000
    297       1.9061      0.00000
    298       2.0167      0.00000
    299       2.1134      0.00000
    300       2.1391      0.00000
    301       2.2610      0.00000
    302       2.3866      0.00000
    303       2.4539      0.00000
    304       2.4851      0.00000
    305       2.5226      0.00000
    306       2.6345      0.00000
    307       2.6608      0.00000
    308       2.7068      0.00000
    309       2.7614      0.00000
    310       2.7831      0.00000
    311       2.8057      0.00000
    312       2.8079      0.00000
    313       2.8415      0.00000
    314       2.9088      0.00000
    315       2.9465      0.00000
    316       3.0340      0.00000
    317       3.0445      0.00000
    318       3.0999      0.00000
    319       3.1647      0.00000
    320       3.1675      0.00000
    321       3.2199      0.00000
    322       3.2424      0.00000
    323       3.2669      0.00000
    324       3.3154      0.00000
    325       3.3604      0.00000
    326       3.3925      0.00000
    327       3.4382      0.00000
    328       3.4499      0.00000
    329       3.4946      0.00000
    330       3.4978      0.00000
    331       3.5214      0.00000
    332       3.5552      0.00000
    333       3.6135      0.00000
    334       3.6431      0.00000
    335       3.6486      0.00000
    336       3.6753      0.00000
    337       3.7400      0.00000
    338       3.7522      0.00000
    339       3.8160      0.00000
    340       3.8752      0.00000
    341       3.8970      0.00000
    342       3.9457      0.00000
    343       3.9914      0.00000
    344       3.9929      0.00000
    345       4.0377      0.00000
    346       4.0472      0.00000
    347       4.1073      0.00000
    348       4.1101      0.00000
    349       4.1624      0.00000
    350       4.1712      0.00000
    351       4.1863      0.00000
    352       4.2593      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.640  -0.332  -0.000  -0.002   0.003  -0.000  -0.002   0.003
 -0.332  -1.841  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.000  -0.000 -17.305  -0.000  -0.000 -17.039  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.322  -0.004  -0.000 -17.056  -0.004
  0.003   0.004  -0.000  -0.004 -17.325  -0.000  -0.004 -17.059
 -0.000  -0.000 -17.039  -0.000  -0.000 -16.770  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.056  -0.004  -0.000 -16.786  -0.004
  0.003   0.004  -0.000  -0.004 -17.059  -0.000  -0.004 -16.789
 -0.000  -0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.000
 -0.000  -0.000  -0.002  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.003  -0.001   0.000  -0.003  -0.002   0.000  -0.003  -0.002
 -0.003  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.002
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.039   0.065   0.000   0.039  -0.066   0.000   0.000   0.002   0.002   0.006
 -0.006   0.195   0.000   0.070  -0.156   0.000  -0.049   0.118   0.000   0.000  -0.009  -0.013  -0.018
  0.000   0.000   4.016   0.000   0.000  -1.880   0.000   0.000  -0.064   0.066   0.000   0.000   0.000
 -0.039   0.070   0.000   2.736  -0.448   0.000  -0.798   0.395   0.000   0.000  -0.004  -0.015  -0.043
  0.065  -0.156   0.000  -0.448   2.537   0.000   0.395  -0.632   0.000   0.000   0.026  -0.016   0.003
  0.000   0.000  -1.880   0.000   0.000   1.760   0.000   0.000   0.051  -0.054   0.000   0.000   0.000
  0.039  -0.049   0.000  -0.798   0.395   0.000   0.869  -0.343   0.000   0.000   0.008   0.008   0.037
 -0.066   0.118   0.000   0.395  -0.632   0.000  -0.343   0.735   0.000   0.000  -0.020   0.016  -0.009
  0.000   0.000  -0.064   0.000   0.000   0.051   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.066   0.000   0.000  -0.054   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.004   0.026   0.000   0.008  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.013   0.000  -0.015  -0.016   0.000   0.008   0.016   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.018   0.000  -0.043   0.003   0.000   0.037  -0.009   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196239
  Edisp (eV):   -8.22240

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89401.61300 87935.62559-99956.75034     0.00000     0.00000    61.07228
  Hartree 98476.74112 97726.86804-86503.25782     0.00000    -0.00000   121.31832
  E(xc)   -2500.99849 -2505.21724 -2505.98044     0.00000    -0.00000    -0.08154
  Local  ************************178723.28547     0.00000     0.00000  -192.56995
  n-local  -661.46094  -677.74004  -679.03484     0.00000     0.00000    -4.17005
  augment   149.42818   159.70691   162.77733     0.00000    -0.00000    -0.82625
  Kinetic 10095.98675 10292.46158 10294.07498    -0.00000    -0.00000    13.85137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.44170    -9.25349    -6.88395     0.00000     0.00000     0.24240
  -------------------------------------------------------------------------------------
  Total      -2.42152     3.01456    -3.12167     0.00000     0.00000    -1.16341
  in kB      -1.05298     1.31086    -1.35744     0.00000     0.00000    -0.50590
  external pressure =       -0.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.155E+03 -.125E-11 0.821E+03   -.153E+03 0.151E-12 -.822E+03   -.165E+01 0.000E+00 0.930E+00   0.973E-02 0.701E-12 0.322E-01
   -.149E+03 0.671E-11 -.347E+02   0.149E+03 0.673E-12 0.314E+02   0.296E-01 0.000E+00 0.310E+01   -.153E-01 -.684E-12 0.673E-01
   0.516E+02 -.456E+02 0.140E+03   -.518E+02 0.454E+02 -.143E+03   0.560E-01 0.283E+00 0.329E+01   0.329E-02 -.597E-02 0.679E-01
   0.516E+02 0.456E+02 0.140E+03   -.518E+02 -.454E+02 -.143E+03   0.560E-01 -.283E+00 0.329E+01   0.329E-02 0.597E-02 0.679E-01
   -.103E+03 -.216E-11 0.321E+02   0.103E+03 -.260E-12 -.331E+02   -.165E+00 0.000E+00 0.100E+01   0.678E-02 0.647E-13 0.451E-01
   0.162E+03 0.400E-11 0.110E+04   -.159E+03 -.808E-13 -.110E+04   -.347E+01 0.000E+00 0.392E+00   -.698E-01 -.132E-11 -.694E-02
   -.843E+02 -.108E+03 0.916E+03   0.847E+02 0.108E+03 -.917E+03   -.404E+00 0.204E+00 0.125E+01   -.125E-01 0.264E-01 0.226E-01
   -.843E+02 0.108E+03 0.916E+03   0.847E+02 -.108E+03 -.917E+03   -.404E+00 -.204E+00 0.125E+01   -.125E-01 -.264E-01 0.226E-01
   0.464E+01 -.111E+02 0.865E+02   -.475E+01 0.113E+02 -.885E+02   0.118E+00 -.327E+00 0.209E+01   0.401E-04 -.148E-02 0.994E-02
   0.464E+01 0.111E+02 0.865E+02   -.475E+01 -.113E+02 -.885E+02   0.118E+00 0.327E+00 0.209E+01   0.401E-04 0.148E-02 0.994E-02
   0.690E+01 0.265E+01 -.209E+03   -.806E+01 -.200E+01 0.208E+03   0.121E+01 -.647E+00 0.689E+00   0.100E-02 -.100E-01 0.937E-02
   0.690E+01 -.265E+01 -.209E+03   -.806E+01 0.200E+01 0.208E+03   0.121E+01 0.647E+00 0.689E+00   0.100E-02 0.100E-01 0.937E-02
   0.358E+01 -.360E-12 -.207E+03   -.252E+01 0.909E-12 0.206E+03   -.106E+01 0.000E+00 0.303E-01   -.157E-02 0.345E-12 0.477E-02
   0.189E+02 0.345E-13 -.274E+03   -.189E+02 0.351E-12 0.272E+03   -.220E-01 0.000E+00 0.247E+01   -.602E-02 -.249E-12 0.176E-01
   0.511E+01 -.181E+02 -.170E+03   -.347E+01 0.175E+02 0.169E+03   -.183E+01 0.727E+00 0.688E+00   -.228E-03 -.531E-02 0.886E-02
   0.511E+01 0.181E+02 -.170E+03   -.347E+01 -.175E+02 0.169E+03   -.183E+01 -.727E+00 0.688E+00   -.228E-03 0.531E-02 0.886E-02
   0.565E+01 0.383E+02 -.320E+03   -.248E+01 -.385E+02 0.313E+03   -.306E+01 0.808E-01 0.689E+01   -.211E-02 -.753E-02 0.293E-01
   0.565E+01 -.383E+02 -.320E+03   -.248E+01 0.385E+02 0.313E+03   -.306E+01 -.808E-01 0.689E+01   -.211E-02 0.753E-02 0.293E-01
   0.151E+02 0.463E+01 -.380E+03   -.147E+02 -.219E+01 0.379E+03   -.492E+00 -.235E+01 0.756E+00   -.416E-02 -.275E-01 0.442E-01
   0.151E+02 -.463E+01 -.380E+03   -.147E+02 0.219E+01 0.379E+03   -.492E+00 0.235E+01 0.756E+00   -.416E-02 0.275E-01 0.442E-01
   0.258E+02 0.572E+01 0.723E+03   -.266E+02 -.431E+01 -.727E+03   0.825E+00 -.176E+01 0.347E+01   0.261E-02 -.148E-02 0.221E-01
   0.258E+02 -.572E+01 0.723E+03   -.266E+02 0.431E+01 -.727E+03   0.825E+00 0.176E+01 0.347E+01   0.261E-02 0.148E-02 0.221E-01
   -.269E+02 0.410E+02 0.675E+03   0.279E+02 -.395E+02 -.679E+03   -.908E+00 -.139E+01 0.363E+01   0.133E-01 0.881E-02 0.476E-01
   -.269E+02 -.410E+02 0.675E+03   0.279E+02 0.395E+02 -.679E+03   -.908E+00 0.139E+01 0.363E+01   0.133E-01 -.881E-02 0.476E-01
   0.124E+03 -.222E-11 -.241E+02   -.124E+03 0.328E-12 0.237E+02   0.255E+00 0.000E+00 0.405E+00   -.628E-02 -.358E-12 0.585E-01
   -.121E+02 0.406E-11 -.813E+03   0.121E+02 0.142E-11 0.813E+03   0.111E+00 0.000E+00 -.711E+00   0.226E-01 -.116E-11 0.183E-01
   -.864E+01 -.794E+02 -.217E+03   0.900E+01 0.794E+02 0.216E+03   -.352E+00 0.472E-01 0.125E+01   0.935E-02 -.969E-02 0.394E-01
   -.864E+01 0.794E+02 -.217E+03   0.900E+01 -.794E+02 0.216E+03   -.352E+00 -.472E-01 0.125E+01   0.935E-02 0.969E-02 0.394E-01
   0.405E+02 -.150E-12 0.174E+03   -.392E+02 -.171E-12 -.178E+03   -.132E+01 0.000E+00 0.396E+01   0.195E-01 -.256E-12 0.423E-01
   0.358E+02 -.105E-11 0.665E+03   -.363E+02 -.132E-12 -.667E+03   0.689E+00 0.000E+00 0.155E+01   -.658E-03 -.106E-11 0.365E-01
   -.151E+02 -.558E+02 0.289E+03   0.146E+02 0.557E+02 -.289E+03   0.503E+00 0.146E+00 0.800E+00   -.329E-02 0.861E-02 0.519E-01
   -.151E+02 0.558E+02 0.289E+03   0.146E+02 -.557E+02 -.289E+03   0.503E+00 -.146E+00 0.800E+00   -.329E-02 -.861E-02 0.519E-01
   0.729E+01 -.152E+03 -.889E+03   -.674E+01 0.173E+03 0.927E+03   -.563E+00 -.209E+02 -.384E+02   -.101E-01 -.402E-01 0.269E-01
   0.729E+01 0.152E+03 -.889E+03   -.674E+01 -.173E+03 0.927E+03   -.563E+00 0.209E+02 -.384E+02   -.101E-01 0.402E-01 0.269E-01
   -.493E+02 0.271E+03 -.577E+03   0.538E+02 -.305E+03 0.596E+03   -.467E+01 0.344E+02 -.186E+02   0.727E-02 -.178E-01 0.308E-01
   -.493E+02 -.271E+03 -.577E+03   0.538E+02 0.305E+03 0.596E+03   -.467E+01 -.344E+02 -.186E+02   0.727E-02 0.178E-01 0.308E-01
   0.226E+03 0.466E+02 -.212E+03   -.264E+03 -.479E+02 0.195E+03   0.384E+02 0.133E+01 0.165E+02   0.342E-02 -.877E-02 0.262E-01
   0.226E+03 -.466E+02 -.212E+03   -.264E+03 0.479E+02 0.195E+03   0.384E+02 -.133E+01 0.165E+02   0.342E-02 0.877E-02 0.262E-01
   -.353E+02 -.163E+03 -.631E+03   0.418E+02 0.184E+03 0.652E+03   -.653E+01 -.219E+02 -.210E+02   -.242E-02 -.147E-01 0.173E-01
   -.353E+02 0.163E+03 -.631E+03   0.418E+02 -.184E+03 0.652E+03   -.653E+01 0.219E+02 -.210E+02   -.242E-02 0.147E-01 0.173E-01
   -.911E+02 0.205E+03 -.481E+03   0.106E+03 -.242E+03 0.483E+03   -.144E+02 0.367E+02 -.133E+01   -.229E-01 -.216E-01 0.645E-01
   -.911E+02 -.205E+03 -.481E+03   0.106E+03 0.242E+03 0.483E+03   -.144E+02 -.367E+02 -.133E+01   -.229E-01 0.216E-01 0.645E-01
   0.254E+03 0.100E+02 -.192E+03   -.294E+03 -.130E+02 0.167E+03   0.405E+02 0.289E+01 0.244E+02   0.232E-02 -.218E-01 0.436E-01
   0.254E+03 -.100E+02 -.192E+03   -.294E+03 0.130E+02 0.167E+03   0.405E+02 -.289E+01 0.244E+02   0.232E-02 0.218E-01 0.436E-01
   -.151E+03 -.381E+02 0.789E+02   0.179E+03 0.467E+02 -.124E+03   -.280E+02 -.860E+01 0.446E+02   0.659E-02 0.188E-02 0.343E-01
   -.151E+03 0.381E+02 0.789E+02   0.179E+03 -.467E+02 -.124E+03   -.280E+02 0.860E+01 0.446E+02   0.659E-02 -.188E-02 0.343E-01
   -.175E+03 -.685E+02 -.372E+02   0.204E+03 0.827E+02 0.135E+00   -.288E+02 -.143E+02 0.370E+02   -.874E-02 -.200E-01 0.375E-01
   -.175E+03 0.685E+02 -.372E+02   0.204E+03 -.827E+02 0.135E+00   -.288E+02 0.143E+02 0.370E+02   -.874E-02 0.200E-01 0.375E-01
   0.104E+03 0.524E-12 -.540E+03   -.780E+02 0.650E-12 0.552E+03   -.256E+02 0.000E+00 -.123E+02   0.434E-01 -.730E-12 0.911E-01
   0.326E+02 0.626E+02 -.176E+01   -.280E+02 -.241E+02 0.162E+02   -.463E+01 -.385E+02 -.146E+02   0.870E-02 -.223E-02 0.312E-01
   0.326E+02 -.626E+02 -.176E+01   -.280E+02 0.241E+02 0.162E+02   -.463E+01 0.385E+02 -.146E+02   0.870E-02 0.223E-02 0.312E-01
   -.959E+02 -.533E+02 -.742E+03   0.110E+03 0.423E+02 0.772E+03   -.145E+02 0.111E+02 -.301E+02   -.104E-01 -.109E-01 0.173E-01
   -.959E+02 0.533E+02 -.742E+03   0.110E+03 -.423E+02 0.772E+03   -.145E+02 -.111E+02 -.301E+02   -.104E-01 0.109E-01 0.173E-01
   -.923E+02 0.257E+02 -.670E+03   0.841E+02 0.862E+01 0.681E+03   0.829E+01 -.342E+02 -.116E+02   -.140E-01 -.922E-02 0.290E-01
   -.923E+02 -.257E+02 -.670E+03   0.841E+02 -.862E+01 0.681E+03   0.829E+01 0.342E+02 -.116E+02   -.140E-01 0.922E-02 0.290E-01
   -.314E+02 0.262E+02 0.131E+03   0.255E+02 -.141E+02 -.169E+03   0.586E+01 -.122E+02 0.375E+02   0.310E-02 -.457E-02 0.293E-01
   -.314E+02 -.262E+02 0.131E+03   0.255E+02 0.141E+02 -.169E+03   0.586E+01 0.122E+02 0.375E+02   0.310E-02 0.457E-02 0.293E-01
   -.157E+02 0.324E-11 0.488E+03   0.163E+01 0.113E-12 -.530E+03   0.140E+02 0.000E+00 0.418E+02   -.109E-01 0.274E-13 0.311E-01
   -.771E+02 -.257E+03 0.855E+03   0.853E+02 0.301E+03 -.873E+03   -.824E+01 -.439E+02 0.183E+02   0.139E-01 0.287E-01 0.189E-01
   -.771E+02 0.257E+03 0.855E+03   0.853E+02 -.301E+03 -.873E+03   -.824E+01 0.439E+02 0.183E+02   0.139E-01 -.287E-01 0.189E-01
   -.489E+01 0.313E+03 0.707E+03   0.834E+01 -.355E+03 -.709E+03   -.348E+01 0.423E+02 0.206E+01   0.948E-02 0.979E-03 0.424E-02
   -.489E+01 -.313E+03 0.707E+03   0.834E+01 0.355E+03 -.709E+03   -.348E+01 -.423E+02 0.206E+01   0.948E-02 -.979E-03 0.424E-02
   -.186E+03 -.102E+03 0.991E+03   0.220E+03 0.117E+03 -.102E+04   -.337E+02 -.156E+02 0.315E+02   0.750E-02 0.520E-02 -.357E-02
   -.186E+03 0.102E+03 0.991E+03   0.220E+03 -.117E+03 -.102E+04   -.337E+02 0.156E+02 0.315E+02   0.750E-02 -.520E-02 -.357E-02
   0.278E+03 -.352E+02 0.879E+03   -.323E+03 0.427E+02 -.898E+03   0.451E+02 -.742E+01 0.192E+02   -.463E-02 -.266E-03 0.741E-02
   0.278E+03 0.352E+02 0.879E+03   -.323E+03 -.427E+02 -.898E+03   0.451E+02 0.742E+01 0.192E+02   -.463E-02 0.266E-03 0.741E-02
   0.245E+02 0.161E+03 0.985E+03   -.348E+02 -.188E+03 -.102E+04   0.102E+02 0.270E+02 0.370E+02   -.159E-01 -.100E-01 -.611E-02
   0.245E+02 -.161E+03 0.985E+03   -.348E+02 0.188E+03 -.102E+04   0.102E+02 -.270E+02 0.370E+02   -.159E-01 0.100E-01 -.611E-02
   -.225E+03 0.173E+03 0.535E+03   0.260E+03 -.191E+03 -.520E+03   -.349E+02 0.172E+02 -.141E+02   0.292E-01 -.135E-01 0.646E-01
   -.225E+03 -.173E+03 0.535E+03   0.260E+03 0.191E+03 -.520E+03   -.349E+02 -.172E+02 -.141E+02   0.292E-01 0.135E-01 0.646E-01
   -.437E+01 -.174E+03 0.251E+03   0.836E+01 0.195E+03 -.218E+03   -.395E+01 -.215E+02 -.327E+02   0.769E-02 0.735E-02 0.295E-01
   -.437E+01 0.174E+03 0.251E+03   0.836E+01 -.195E+03 -.218E+03   -.395E+01 0.215E+02 -.327E+02   0.769E-02 -.735E-02 0.295E-01
   0.144E+03 0.705E+02 0.318E+03   -.166E+03 -.712E+02 -.290E+03   0.220E+02 0.709E+00 -.275E+02   -.221E-01 0.112E-01 0.386E-01
   0.144E+03 -.705E+02 0.318E+03   -.166E+03 0.712E+02 -.290E+03   0.220E+02 -.709E+00 -.275E+02   -.221E-01 -.112E-01 0.386E-01
   0.939E+01 -.204E-11 -.808E+03   -.302E+02 0.161E-11 0.781E+03   0.208E+02 0.000E+00 0.268E+02   -.774E-01 -.791E-12 0.754E-02
   0.430E+02 0.263E-11 -.822E+03   -.159E+02 0.125E-10 0.817E+03   -.272E+02 0.000E+00 0.501E+01   -.131E-01 0.104E-11 0.167E-01
   -.550E+02 -.103E-11 -.834E+03   0.317E+02 0.296E-12 0.805E+03   0.236E+02 0.000E+00 0.286E+02   -.487E-02 0.174E-11 -.179E-02
   -.146E+02 0.544E+02 0.259E+03   0.831E+01 -.319E+02 -.233E+03   0.621E+01 -.228E+02 -.258E+02   -.273E-02 -.785E-02 0.158E-01
   -.146E+02 -.544E+02 0.259E+03   0.831E+01 0.319E+02 -.233E+03   0.621E+01 0.228E+02 -.258E+02   -.273E-02 0.785E-02 0.158E-01
   0.494E+02 0.366E+02 -.777E+03   -.471E+02 -.486E+02 0.747E+03   -.230E+01 0.120E+02 0.301E+02   -.792E-02 -.494E-02 0.694E-02
   0.494E+02 -.366E+02 -.777E+03   -.471E+02 0.486E+02 0.747E+03   -.230E+01 -.120E+02 0.301E+02   -.792E-02 0.494E-02 0.694E-02
   0.393E+02 -.361E+02 -.821E+03   -.386E+02 0.724E+02 0.820E+03   -.661E+00 -.362E+02 0.729E+00   0.273E-01 -.622E-01 0.901E-02
   0.393E+02 0.361E+02 -.821E+03   -.386E+02 -.724E+02 0.820E+03   -.661E+00 0.362E+02 0.729E+00   0.273E-01 0.622E-01 0.901E-02
   -.414E+01 0.434E+02 0.304E+03   0.537E+01 -.213E+02 -.276E+03   -.131E+01 -.221E+02 -.282E+02   0.127E-02 -.131E-02 0.189E-01
   -.414E+01 -.434E+02 0.304E+03   0.537E+01 0.213E+02 -.276E+03   -.131E+01 0.221E+02 -.282E+02   0.127E-02 0.131E-02 0.189E-01
   0.522E+02 0.263E-11 -.327E+03   -.206E+02 0.176E-11 0.308E+03   -.315E+02 0.000E+00 0.192E+02   0.207E-01 0.852E-12 0.463E-01
   0.295E+02 0.620E-13 0.685E+01   -.297E+02 0.857E-13 -.134E+02   0.109E+00 0.000E+00 0.660E+01   0.273E-02 -.108E-12 0.123E-01
   0.835E+02 -.143E-12 -.114E+03   -.911E+02 0.119E-12 0.117E+03   0.743E+01 0.000E+00 -.303E+01   0.812E-02 -.131E-12 0.101E-01
   0.567E+02 0.359E+02 0.424E+02   -.630E+02 -.381E+02 -.453E+02   0.616E+01 0.225E+01 0.296E+01   0.576E-03 -.889E-03 0.587E-02
   0.567E+02 -.359E+02 0.424E+02   -.630E+02 0.381E+02 -.453E+02   0.616E+01 -.225E+01 0.296E+01   0.576E-03 0.889E-03 0.587E-02
   -.304E+02 0.864E+02 -.118E+02   0.350E+02 -.932E+02 0.125E+02   -.456E+01 0.686E+01 -.684E+00   0.571E-03 -.698E-03 0.561E-02
   -.304E+02 -.864E+02 -.118E+02   0.350E+02 0.932E+02 0.125E+02   -.456E+01 -.686E+01 -.684E+00   0.571E-03 0.698E-03 0.561E-02
   -.435E+02 -.312E+02 -.497E+02   0.472E+02 0.327E+02 0.456E+02   -.371E+01 -.139E+01 0.424E+01   0.277E-04 -.189E-02 0.284E-02
   -.435E+02 0.312E+02 -.497E+02   0.472E+02 -.327E+02 0.456E+02   -.371E+01 0.139E+01 0.424E+01   0.277E-04 0.189E-02 0.284E-02
   0.296E+02 -.419E+02 -.955E+02   -.363E+02 0.453E+02 0.938E+02   0.670E+01 -.333E+01 0.174E+01   -.927E-03 -.211E-02 0.247E-02
   0.296E+02 0.419E+02 -.955E+02   -.363E+02 -.453E+02 0.938E+02   0.670E+01 0.333E+01 0.174E+01   -.927E-03 0.211E-02 0.247E-02
   -.792E+02 0.396E+02 -.936E+02   0.868E+02 -.426E+02 0.931E+02   -.768E+01 0.299E+01 0.512E+00   -.623E-03 -.169E-02 0.390E-02
   -.792E+02 -.396E+02 -.936E+02   0.868E+02 0.426E+02 0.931E+02   -.768E+01 -.299E+01 0.512E+00   -.623E-03 0.169E-02 0.390E-02
   0.185E+02 0.648E+02 -.961E+02   -.237E+02 -.710E+02 0.951E+02   0.524E+01 0.622E+01 0.101E+01   -.338E-02 -.280E-02 0.574E-02
   0.185E+02 -.648E+02 -.961E+02   -.237E+02 0.710E+02 0.951E+02   0.524E+01 -.622E+01 0.101E+01   -.338E-02 0.280E-02 0.574E-02
   0.191E+01 0.764E+02 -.490E+01   -.197E+01 -.839E+02 0.696E+01   0.732E-01 0.762E+01 -.200E+01   0.826E-04 -.971E-03 0.578E-02
   0.191E+01 -.764E+02 -.490E+01   -.197E+01 0.839E+02 0.696E+01   0.732E-01 -.762E+01 -.200E+01   0.826E-04 0.971E-03 0.578E-02
   -.258E+02 -.405E+02 -.545E+02   0.284E+02 0.450E+02 0.611E+02   -.247E+01 -.457E+01 -.659E+01   0.109E-03 -.112E-02 0.644E-02
   -.258E+02 0.405E+02 -.545E+02   0.284E+02 -.450E+02 0.611E+02   -.247E+01 0.457E+01 -.659E+01   0.109E-03 0.112E-02 0.644E-02
   0.433E+02 0.474E-13 -.936E+01   -.481E+02 0.247E-13 0.158E+02   0.478E+01 0.000E+00 -.655E+01   -.331E-03 -.516E-14 0.484E-02
   -.761E+02 -.510E-12 0.485E+02   0.840E+02 0.152E-13 -.461E+02   -.782E+01 0.000E+00 -.235E+01   -.449E-03 0.475E-14 0.495E-02
   0.148E+02 -.524E-12 -.218E+03   -.162E+02 0.221E-12 0.227E+03   0.147E+01 0.000E+00 -.815E+01   -.101E-01 -.142E-12 -.708E-02
   -.735E+02 0.214E-12 -.123E+03   0.807E+02 0.292E-12 0.122E+03   -.716E+01 0.000E+00 0.962E+00   -.728E-02 -.149E-12 0.105E-02
   0.399E+02 -.294E-12 -.152E+03   -.414E+02 0.889E-12 0.160E+03   0.145E+01 0.000E+00 -.798E+01   0.217E-02 0.140E-12 0.322E-02
   0.121E+02 -.278E-12 -.219E+03   -.143E+02 0.355E-13 0.227E+03   0.223E+01 0.000E+00 -.809E+01   -.141E-02 0.228E-12 0.524E-03
   0.938E+02 -.122E-12 -.171E+03   -.101E+03 0.168E-11 0.174E+03   0.772E+01 0.000E+00 -.323E+01   0.193E-02 0.147E-12 0.860E-03
   -.947E+02 0.326E-12 -.134E+03   0.103E+03 -.230E-13 0.133E+03   -.821E+01 0.000E+00 0.787E+00   -.658E-03 0.222E-12 0.481E-03
   -.343E+02 0.101E+02 0.916E+02   0.399E+02 -.944E+01 -.949E+02   -.549E+01 -.534E+00 0.356E+01   -.403E-02 -.359E-03 0.546E-02
   -.343E+02 -.101E+02 0.916E+02   0.399E+02 0.944E+01 -.949E+02   -.549E+01 0.534E+00 0.356E+01   -.403E-02 0.359E-03 0.546E-02
   0.189E+02 0.709E+02 0.833E+02   -.219E+02 -.776E+02 -.857E+02   0.293E+01 0.676E+01 0.221E+01   -.105E-02 -.894E-03 0.360E-02
   0.189E+02 -.709E+02 0.833E+02   -.219E+02 0.776E+02 -.857E+02   0.293E+01 -.676E+01 0.221E+01   -.105E-02 0.894E-03 0.360E-02
   0.184E+02 0.350E+02 -.217E+03   -.199E+02 -.385E+02 0.224E+03   0.146E+01 0.348E+01 -.757E+01   -.574E-03 -.181E-02 0.501E-03
   0.184E+02 -.350E+02 -.217E+03   -.199E+02 0.385E+02 0.224E+03   0.146E+01 -.348E+01 -.757E+01   -.574E-03 0.181E-02 0.501E-03
   -.151E+01 -.440E+02 -.140E+03   0.283E+01 0.507E+02 0.140E+03   -.142E+01 -.675E+01 -.612E+00   -.236E-03 -.111E-02 0.174E-02
   -.151E+01 0.440E+02 -.140E+03   0.283E+01 -.507E+02 0.140E+03   -.142E+01 0.675E+01 -.612E+00   -.236E-03 0.111E-02 0.174E-02
   0.679E+02 0.419E+02 -.131E+03   -.747E+02 -.465E+02 0.131E+03   0.662E+01 0.456E+01 -.697E-01   0.721E-02 -.459E-02 0.121E-02
   0.679E+02 -.419E+02 -.131E+03   -.747E+02 0.465E+02 0.131E+03   0.662E+01 -.456E+01 -.697E-01   0.721E-02 0.459E-02 0.121E-02
   -.529E+02 0.475E+02 -.164E+03   0.588E+02 -.522E+02 0.166E+03   -.590E+01 0.477E+01 -.206E+01   0.519E-02 -.113E-01 0.265E-03
   -.529E+02 -.475E+02 -.164E+03   0.588E+02 0.522E+02 0.166E+03   -.590E+01 -.477E+01 -.206E+01   0.519E-02 0.113E-01 0.265E-03
   -.227E+02 0.760E+02 0.770E+02   0.258E+02 -.828E+02 -.783E+02   -.315E+01 0.694E+01 0.124E+01   0.128E-02 -.700E-03 0.357E-02
   -.227E+02 -.760E+02 0.770E+02   0.258E+02 0.828E+02 -.783E+02   -.315E+01 -.694E+01 0.124E+01   0.128E-02 0.700E-03 0.357E-02
   0.249E+02 0.527E+01 0.126E+03   -.296E+02 -.479E+01 -.132E+03   0.464E+01 -.506E+00 0.533E+01   0.143E-02 -.312E-03 0.378E-02
   0.249E+02 -.527E+01 0.126E+03   -.296E+02 0.479E+01 -.132E+03   0.464E+01 0.506E+00 0.533E+01   0.143E-02 0.312E-03 0.378E-02
   0.136E+02 0.198E-12 -.346E+02   -.152E+02 0.755E-14 0.394E+02   0.160E+01 0.000E+00 -.455E+01   0.147E-02 0.678E-13 0.635E-02
   0.728E+02 -.212E-12 -.145E+02   -.796E+02 0.970E-13 0.110E+02   0.689E+01 0.000E+00 0.352E+01   0.186E-04 0.119E-12 0.489E-02
 -----------------------------------------------------------------------------------------------
   0.600E+02 0.282E-10 -.219E+03   0.190E-11 -.465E-12 0.973E-12   -.600E+02 0.000E+00 0.217E+03   -.492E-01 0.691E-11 0.256E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.18634      8.02780      1.36703         0.111592      0.000000      0.008888
      4.66179      8.02780      5.50962        -0.053217      0.000000     -0.038634
      5.38131     13.07861      4.09479        -0.051101     -0.002109      0.138469
      5.38131      2.97699      4.09479        -0.051101      0.002109      0.138469
      1.00354      0.00000      5.07576         0.036796      0.000000      0.111270
      2.64456      0.00000      0.16426        -0.074401      0.000000      0.009283
      2.80792      5.54762      1.28116         0.002554     -0.042236      0.041437
      2.80792     10.50798      1.28116         0.002554      0.042236      0.041437
      9.43229     11.95618      2.94110         0.026333     -0.095236      0.149989
      9.43229      4.09942      2.94110         0.026333      0.095236      0.149989
      1.20123     11.90319      8.62517        -0.003036     -0.047154     -0.066161
      1.20123      4.15241      8.62517        -0.003036      0.047154     -0.066161
      7.82970      0.00000      8.99927        -0.015352      0.000000     -0.221906
      3.24841      8.02780      9.24028        -0.007013      0.000000     -0.143825
      5.60564     12.37878      8.19797        -0.158434      0.114602      0.024585
      5.60564      3.67682      8.19797        -0.158434     -0.114602      0.024585
      8.41786     13.28428      7.27389         0.078810     -0.003486      0.121473
      8.41786      2.77132      7.27389         0.078810      0.003486      0.121473
      3.54155     10.80039      7.69478        -0.075841      0.006355     -0.169291
      3.54155      5.25521      7.69478        -0.075841     -0.006355     -0.169291
      9.20980      5.43170      0.62927         0.006175     -0.330243     -0.075985
      9.20980     10.62390      0.62927         0.006175      0.330243     -0.075985
      4.67653      2.83246      0.88752         0.122511      0.016943     -0.193498
      4.67653     13.22314      0.88752         0.122511     -0.016943     -0.193498
      1.44169      8.02780      5.35090        -0.044834      0.000000      0.059354
      8.15250      8.02780      9.97099         0.087692      0.000000     -0.117758
      3.26581     14.20954      6.63370         0.032019     -0.053013      0.041870
      3.26581      1.84606      6.63370         0.032019      0.053013      0.041870
      6.86643      0.00000      4.81120         0.117083      0.000000     -0.288470
      0.01078      0.00000      2.17899         0.098608      0.000000      0.060688
      5.47971      6.07178      3.46264         0.009710     -0.006007      0.015177
      5.47971      9.98382      3.46264         0.009710      0.006007      0.015177
      3.57813     11.59313      8.98656        -0.004888     -0.007955     -0.106080
      3.57813      4.46247      8.98656        -0.004888      0.007955     -0.106080
      8.92004     12.08531      8.04950        -0.146318      0.073454     -0.099384
      8.92004      3.97029      8.04950        -0.146318     -0.073454     -0.099384
      6.96133     13.10724      7.02948         0.221825      0.048699     -0.116195
      6.96133      2.94836      7.02948         0.221825     -0.048699     -0.116195
      8.57040     14.46291      8.25001        -0.029260      0.038354      0.034723
      8.57040      1.59269      8.25001        -0.029260     -0.038354      0.034723
      3.94002      9.38418      7.98688         0.012307      0.072836      0.067435
      3.94002      6.67142      7.98688         0.012307     -0.072836      0.067435
      2.15579     10.87301      7.17361         0.067215     -0.050558      0.051584
      2.15579      5.18259      7.17361         0.067215      0.050558      0.051584
      9.19657     13.55193      6.09533         0.034452      0.003513     -0.108041
      9.19657      2.50367      6.09533         0.034452     -0.003513     -0.108041
      4.56163     11.35491      6.78613        -0.009981     -0.120798     -0.075135
      4.56163      4.70069      6.78613        -0.009981      0.120798     -0.075135
      1.42587      8.02780      8.38676        -0.061955      0.000000     -0.037776
      8.18058     10.93005      4.45235         0.046079     -0.023094     -0.080751
      8.18058      5.12555      4.45235         0.046079      0.023094     -0.080751
      1.54900     13.84835      8.92125         0.031025      0.087493      0.006545
      1.54900      2.20725      8.92125         0.031025     -0.087493      0.006545
      6.34896     10.63610      9.05881         0.047155      0.057193     -0.017366
      6.34896      5.41950      9.05881         0.047155     -0.057193     -0.017366
      1.39065     10.99297      4.12930         0.049561     -0.061409      0.010823
      1.39065      5.06263      4.12930         0.049561      0.061409      0.010823
      3.05082      8.02780      2.34636        -0.073620      0.000000      0.093734
      4.82546      4.21097      0.39334         0.060904      0.022042     -0.041292
      4.82546     11.84463      0.39334         0.060904     -0.022042     -0.041292
      9.37401      3.93920      0.91275        -0.005804      0.336293     -0.144905
      9.37401     12.11640      0.91275        -0.005804     -0.336293     -0.144905
      0.69128      5.89106     -0.25115        -0.128734      0.054388     -0.020725
      0.69128     10.16454     -0.25115        -0.128734     -0.054388     -0.020725
      7.87259      5.73894      0.11535         0.065310      0.086266     -0.101363
      7.87259     10.31666      0.11535         0.065310     -0.086266     -0.101363
      4.26365      1.92872     -0.19975        -0.063797     -0.057131      0.056143
      4.26365     14.12688     -0.19975        -0.063797      0.057131      0.056143
      5.93553      2.34916      1.52313         0.125272     -0.060619      0.026780
      5.93553     13.70644      1.52313         0.125272      0.060619      0.026780
      9.37109      6.03432      2.03808         0.062257     -0.001616      0.045428
      9.37109     10.02128      2.03808         0.062257      0.001616      0.045428
      3.63206      2.81462      2.00601        -0.138915      0.004077      0.096241
      3.63206     13.24098      2.00601        -0.138915     -0.004077      0.096241
      4.98030      8.02780     10.45724         0.008139      0.000000     -0.001912
      6.25692      0.00000     10.11280        -0.108148      0.000000      0.210556
     -0.46678      0.00000     10.60605         0.337833      0.000000      0.227867
      1.33113      2.63475      3.08710        -0.062221     -0.294268      0.048522
      1.33113     13.42085      3.08710        -0.062221      0.294268      0.048522
      5.92689     13.44550      9.86876        -0.054455     -0.049837      0.058093
      5.92689      2.61010      9.86876        -0.054455      0.049837      0.058093
      0.79873     10.60277     10.13091         0.031208      0.074245     -0.015872
      0.79873      5.45283     10.13091         0.031208     -0.074245     -0.015872
      8.02591      2.56475      3.02630        -0.040308      0.001702     -0.119315
      8.02591     13.49085      3.02630        -0.040308     -0.001702     -0.119315
      5.54949      0.00000      7.47931         0.167622      0.000000      0.148513
      1.39086      8.02780      7.36371        -0.060831      0.000000      0.089190
      0.51215      8.02780      8.74772        -0.051043      0.000000     -0.063334
      7.32717     10.59947      4.03626        -0.069269      0.083091      0.057849
      7.32717      5.45613      4.03626        -0.069269     -0.083091      0.057849
      8.70608     10.11117      4.52668         0.034794      0.041808      0.002609
      8.70608      5.94443      4.52668         0.034794     -0.041808      0.002609
      2.19398     14.08987      8.13882         0.036224      0.024523      0.124951
      2.19398      1.96573      8.13882         0.036224     -0.024523      0.124951
      0.68732     14.27537      8.67966        -0.074712      0.045366      0.061480
      0.68732      1.78023      8.67966        -0.074712     -0.045366      0.061480
      7.25329     10.26687      8.99064        -0.083684      0.103467     -0.045398
      7.25329      5.78873      8.99064        -0.083684     -0.103467     -0.045398
      5.73762      9.88008      8.93192         0.038740      0.064393      0.024322
      5.73762      6.17552      8.93192         0.038740     -0.064393      0.024322
      1.38196     10.04488      4.40672        -0.009942      0.097165      0.033017
      1.38196      6.01072      4.40672        -0.009942     -0.097165      0.033017
      1.67652     11.50321      4.90814         0.066619     -0.022484     -0.051612
      1.67652      4.55239      4.90814         0.066619      0.022484     -0.051612
      2.50110      8.02780      3.15684        -0.011244      0.000000     -0.073125
      3.97875      8.02780      2.65900         0.012764      0.000000      0.083200
      4.82354      8.02780     11.42099        -0.005352      0.000000     -0.003762
      5.97918      8.02780     10.33363        -0.024601      0.000000     -0.033090
      5.36333      0.00000      8.43690        -0.013690      0.000000      0.002522
     -0.70286      0.00000     11.55217         0.051116      0.000000     -0.244535
      5.36104      0.00000     10.47894         0.081029      0.000000      0.104360
      0.51167      0.00000     10.53639        -0.347463      0.000000      0.018322
      2.18188      2.70767      2.52627         0.049175      0.185726      0.215809
      2.18188     13.34793      2.52627         0.049175     -0.185726      0.215809
      0.95973      1.76479      2.80036        -0.131927      0.056558     -0.162665
      0.95973     14.29081      2.80036        -0.131927     -0.056558     -0.162665
      5.76020     13.06354     10.74572         0.009356     -0.022811     -0.078211
      5.76020      2.99206     10.74572         0.009356      0.022811     -0.078211
      6.12716     14.42812      9.97696        -0.074775     -0.071529      0.038612
      6.12716      1.62748      9.97696        -0.074775      0.071529      0.038612
     -0.00413     10.03189     10.13351        -0.079597     -0.078863     -0.022563
     -0.00413      6.02371     10.13351        -0.079597      0.078863     -0.022563
      1.52976      9.99017     10.37927         0.057435     -0.037927      0.141910
      1.52976      6.06543     10.37927         0.057435      0.037927      0.141910
      8.43186      1.67679      2.86023        -0.048880      0.154843      0.003208
      8.43186     14.37881      2.86023        -0.048880     -0.154843      0.003208
      7.36061      2.62851      2.26573        -0.023668      0.002538      0.039593
      7.36061     13.42709      2.26573        -0.023668     -0.002538      0.039593
      6.43524      0.00000      6.03940        -0.013795      0.000000      0.212578
      4.65611      0.00000      7.04176         0.145328      0.000000      0.094072
 -----------------------------------------------------------------------------------
    total drift:                               -0.005441      0.000000     -0.022774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.1503482087 eV

  energy  without entropy=     -668.0994359992  energy(sigma->0) =     -668.12489210
 
 d Force = 0.8003802E-01[ 0.552E-01, 0.105E+00]  d Energy = 0.8077596E-01-0.738E-03
 d Force =-0.2676240E+02[-0.263E+02,-0.272E+02]  d Ewald  =-0.2676241E+02 0.149E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.080776  1 .order   -0.080038   -0.104847   -0.055229
  (g-gl).g = 0.338E+00      g.g   = 0.338E+00  gl.gl    = 0.308E+00
 g(Force)  = 0.338E+00   g(Stress)= 0.000E+00 ortho     = 0.623E-02
 gamma     =   1.09835
 trial     =   0.30436
 opt step  =   0.64312  (harmonic =   0.64312) maximal distance =0.06542148
 next E    =  -668.180347   (d E  =  -0.11077)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7196000E-01  (-0.4810470E+01)
 number of electron     559.9999995 magnetization 
 augmentation part       34.6586913 magnetization 

  free energy =  -0.659856306676E+03  energy without entropy=  -0.659806119432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1337358E+00  (-0.1468715E+00)
 number of electron     559.9999994 magnetization 
 augmentation part       34.5520306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5847
  0.5847

  free energy =  -0.659990042478E+03  energy without entropy=  -0.659926800347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.7124398E-01  (-0.1727042E+00)
 number of electron     559.9999995 magnetization 
 augmentation part       34.7958300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5430
  0.8696  0.2163

  free energy =  -0.660061286458E+03  energy without entropy=  -0.660040732872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3196305E-01  (-0.9357432E-01)
 number of electron     559.9999996 magnetization 
 augmentation part       34.5646892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3996
  0.8869  0.1989  0.1130

  free energy =  -0.660029323406E+03  energy without entropy=  -0.659971954469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.6299346E-01  (-0.9133815E-02)
 number of electron     559.9999996 magnetization 
 augmentation part       34.6358675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6275
  1.0527  1.0404  0.2763  0.1408

  free energy =  -0.659966329948E+03  energy without entropy=  -0.659916993394E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2852588E-01  (-0.6727776E-01)
 number of electron     559.9999994 magnetization 
 augmentation part       34.5966465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6986
  1.6530  1.0480  0.3258  0.3258  0.1406

  free energy =  -0.659994855832E+03  energy without entropy=  -0.659949047895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3170520E-01  (-0.8677468E-02)
 number of electron     559.9999994 magnetization 
 augmentation part       34.6520105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  2.1024  1.0390  0.5812  0.3499  0.3499  0.1398

  free energy =  -0.659963150629E+03  energy without entropy=  -0.659914971008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.3143612E-02  (-0.5026056E-02)
 number of electron     559.9999995 magnetization 
 augmentation part       34.6583312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.2056  1.0401  0.7446  0.7446  0.3628  0.3628  0.1399

  free energy =  -0.659960007017E+03  energy without entropy=  -0.659910393886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.2181249E-03  (-0.1881614E-02)
 number of electron     559.9999995 magnetization 
 augmentation part       34.6303869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8339
  2.2987  1.0736  1.0736  0.9281  0.1399  0.3634  0.3634  0.4301

  free energy =  -0.659959788892E+03  energy without entropy=  -0.659909805570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.4907139E-03  (-0.1004406E-02)
 number of electron     559.9999995 magnetization 
 augmentation part       34.6365234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8971
  2.5481  1.4371  1.0071  0.8938  0.8938  0.1399  0.3616  0.3616  0.4313

  free energy =  -0.659959298178E+03  energy without entropy=  -0.659908620319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1625516E-04  (-0.4628436E-04)
 number of electron     559.9999995 magnetization 
 augmentation part       34.6365234 magnetization 

  free energy =  -0.659959314433E+03  energy without entropy=  -0.659908650725E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5244       2 -39.1754       3 -38.3589       4 -38.3589       5 -39.3877
       6 -37.9076       7 -37.2888       8 -37.2888       9 -41.8179      10 -41.8179
      11 -44.5954      12 -44.5954      13 -44.9436      14 -44.8178      15 -44.6825
      16 -44.6825      17 -99.6345      18 -99.6345      19-100.1825      20-100.1825
      21 -96.1601      22 -96.1601      23 -96.2255      24 -96.2255      25 -97.2093
      26 -98.4650      27 -97.1758      28 -97.1758      29 -98.4625      30 -96.6407
      31 -96.0135      32 -96.0135      33 -79.7185      34 -79.7185      35 -79.3131
      36 -79.3131      37 -79.4492      38 -79.4492      39 -79.5485      40 -79.5485
      41 -80.0165      42 -80.0165      43 -79.8333      44 -79.8333      45 -78.7034
      46 -78.7034      47 -79.6029      48 -79.6029      49 -80.0336      50 -78.1010
      51 -78.1010      52 -79.7776      53 -79.7776      54 -80.6875      55 -80.6875
      56 -78.5847      57 -78.5847      58 -77.8482      59 -75.7726      60 -75.7726
      61 -75.9642      62 -75.9642      63 -75.7868      64 -75.7868      65 -75.7897
      66 -75.7897      67 -75.8617      68 -75.8617      69 -75.9536      70 -75.9536
      71 -76.0254      72 -76.0254      73 -76.1583      74 -76.1583      75 -81.0800
      76 -79.8223      77 -81.6653      78 -77.5638      79 -77.5638      80 -80.9144
      81 -80.9144      82 -81.0594      83 -81.0594      84 -77.6344      85 -77.6344
      86 -79.3151      87 -42.6212      88 -43.5465      89 -41.1327      90 -41.1327
      91 -42.1119      92 -42.1119      93 -42.2300      94 -42.2300      95 -43.3744
      96 -43.3744      97 -44.2043      98 -44.2043      99 -44.3159     100 -44.3159
     101 -42.0215     102 -42.0215     103 -42.4378     104 -42.4378     105 -41.7719
     106 -41.6969     107 -44.7599     108 -44.0307     109 -43.4861     110 -45.4671
     111 -44.6441     112 -45.4002     113 -40.3436     114 -40.3436     115 -41.3231
     116 -41.3231     117 -44.9437     118 -44.9437     119 -43.8959     120 -43.8959
     121 -44.4084     122 -44.4084     123 -44.5318     124 -44.5318     125 -41.3004
     126 -41.3004     127 -40.6132     128 -40.6132     129 -41.8752     130 -42.5264
 
 
 
 E-fermi :  -2.0791     XC(G=0):  -4.1957     alpha+bet : -3.1975

 Fermi energy:        -2.0790800123

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0864      2.00000
      2     -31.9065      2.00000
      3     -31.0776      2.00000
      4     -31.0775      2.00000
      5     -30.6262      2.00000
      6     -30.2368      2.00000
      7     -30.0293      2.00000
      8     -30.0279      2.00000
      9     -28.6919      2.00000
     10     -28.6824      2.00000
     11     -27.9796      2.00000
     12     -27.9752      2.00000
     13     -26.2974      2.00000
     14     -25.6455      2.00000
     15     -25.6397      2.00000
     16     -25.6113      2.00000
     17     -25.5688      2.00000
     18     -25.5203      2.00000
     19     -25.3102      2.00000
     20     -25.2982      2.00000
     21     -24.7034      2.00000
     22     -24.6815      2.00000
     23     -24.6275      2.00000
     24     -24.6265      2.00000
     25     -24.6085      2.00000
     26     -24.6075      2.00000
     27     -24.5696      2.00000
     28     -24.4568      2.00000
     29     -24.3953      2.00000
     30     -24.3924      2.00000
     31     -24.3857      2.00000
     32     -24.1626      2.00000
     33     -24.1413      2.00000
     34     -24.1396      2.00000
     35     -23.9931      2.00000
     36     -23.9903      2.00000
     37     -23.7365      2.00000
     38     -23.7341      2.00000
     39     -23.7250      2.00000
     40     -23.6919      2.00000
     41     -23.6604      2.00000
     42     -23.2515      2.00000
     43     -23.2493      2.00000
     44     -22.7367      2.00000
     45     -22.7364      2.00000
     46     -22.5832      2.00000
     47     -22.3657      2.00000
     48     -22.3563      2.00000
     49     -22.1636      2.00000
     50     -22.1603      2.00000
     51     -20.5677      2.00000
     52     -20.5676      2.00000
     53     -20.5150      2.00000
     54     -20.5129      2.00000
     55     -20.4879      2.00000
     56     -20.4850      2.00000
     57     -20.4292      2.00000
     58     -20.4283      2.00000
     59     -20.2996      2.00000
     60     -20.2994      2.00000
     61     -20.1474      2.00000
     62     -20.1442      2.00000
     63     -18.6096      2.00000
     64     -17.9024      2.00000
     65     -16.8492      2.00000
     66     -16.7710      2.00000
     67     -16.7442      2.00000
     68     -16.3406      2.00000
     69     -15.8550      2.00000
     70     -15.7817      2.00000
     71     -15.6071      2.00000
     72     -15.5377      2.00000
     73     -15.4702      2.00000
     74     -15.4627      2.00000
     75     -15.1951      2.00000
     76     -15.1947      2.00000
     77     -14.6024      2.00000
     78     -14.5980      2.00000
     79     -14.5693      2.00000
     80     -14.5637      2.00000
     81     -14.5523      2.00000
     82     -14.5462      2.00000
     83     -14.3810      2.00000
     84     -14.2723      2.00000
     85     -14.2125      2.00000
     86     -14.1009      2.00000
     87     -14.0920      2.00000
     88     -14.0901      2.00000
     89     -14.0522      2.00000
     90     -13.9359      2.00000
     91     -13.7910      2.00000
     92     -13.7384      2.00000
     93     -13.7104      2.00000
     94     -13.6610      2.00000
     95     -13.6309      2.00000
     96     -13.6280      2.00000
     97     -13.5610      2.00000
     98     -13.5320      2.00000
     99     -13.4882      2.00000
    100     -13.4855      2.00000
    101     -13.4739      2.00000
    102     -13.3812      2.00000
    103     -13.3392      2.00000
    104     -13.3190      2.00000
    105     -13.1666      2.00000
    106     -13.1162      2.00000
    107     -12.4914      2.00000
    108     -12.2828      2.00000
    109     -12.1689      2.00000
    110     -12.1620      2.00000
    111     -12.0850      2.00000
    112     -12.0112      2.00000
    113     -11.7797      2.00000
    114     -11.6693      2.00000
    115     -11.6578      2.00000
    116     -11.5825      2.00000
    117     -11.5708      2.00000
    118     -11.4983      2.00000
    119     -11.4826      2.00000
    120     -11.3710      2.00000
    121     -11.3488      2.00000
    122     -11.1622      2.00000
    123     -11.0822      2.00000
    124     -11.0649      2.00000
    125     -11.0018      2.00000
    126     -10.9636      2.00000
    127     -10.9212      2.00000
    128     -10.8335      2.00000
    129     -10.7100      2.00000
    130     -10.6442      2.00000
    131     -10.6152      2.00000
    132     -10.4616      2.00000
    133     -10.4225      2.00000
    134     -10.4093      2.00000
    135     -10.3683      2.00000
    136     -10.3297      2.00000
    137     -10.1797      2.00000
    138     -10.0627      2.00000
    139     -10.0524      2.00000
    140     -10.0262      2.00000
    141      -9.9959      2.00000
    142      -9.9389      2.00000
    143      -9.9008      2.00000
    144      -9.8371      2.00000
    145      -9.5876      2.00000
    146      -9.4340      2.00000
    147      -9.4124      2.00000
    148      -9.3937      2.00000
    149      -9.1428      2.00000
    150      -9.1420      2.00000
    151      -8.7721      2.00000
    152      -8.7187      2.00000
    153      -8.5914      2.00000
    154      -8.5461      2.00000
    155      -8.4482      2.00000
    156      -8.4335      2.00000
    157      -8.4057      2.00000
    158      -8.3654      2.00000
    159      -8.3427      2.00000
    160      -8.2674      2.00000
    161      -8.2148      2.00000
    162      -8.1751      2.00000
    163      -8.1076      2.00000
    164      -8.0640      2.00000
    165      -8.0456      2.00000
    166      -8.0290      2.00000
    167      -8.0268      2.00000
    168      -7.9450      2.00000
    169      -7.9213      2.00000
    170      -7.9109      2.00000
    171      -7.8788      2.00000
    172      -7.8772      2.00000
    173      -7.8713      2.00000
    174      -7.8259      2.00000
    175      -7.8007      2.00000
    176      -7.7004      2.00000
    177      -7.6798      2.00000
    178      -7.6428      2.00000
    179      -7.6150      2.00000
    180      -7.5897      2.00000
    181      -7.5679      2.00000
    182      -7.5057      2.00000
    183      -7.5049      2.00000
    184      -7.4495      2.00000
    185      -7.4330      2.00000
    186      -7.4013      2.00000
    187      -7.3870      2.00000
    188      -7.3234      2.00000
    189      -7.3138      2.00000
    190      -7.3069      2.00000
    191      -7.3022      2.00000
    192      -7.2438      2.00000
    193      -7.2295      2.00000
    194      -7.2206      2.00000
    195      -7.0765      2.00000
    196      -7.0062      2.00000
    197      -6.9854      2.00000
    198      -6.9282      2.00000
    199      -6.8592      2.00000
    200      -6.8501      2.00000
    201      -6.7762      2.00000
    202      -6.6714      2.00000
    203      -6.6363      2.00000
    204      -6.4755      2.00000
    205      -6.4627      2.00000
    206      -6.3844      2.00000
    207      -6.3654      2.00000
    208      -6.3305      2.00000
    209      -6.2500      2.00000
    210      -6.2478      2.00000
    211      -6.2018      2.00000
    212      -6.1523      2.00000
    213      -6.0667      2.00000
    214      -5.9571      2.00000
    215      -5.9274      2.00000
    216      -5.8094      2.00000
    217      -5.7698      2.00000
    218      -5.7332      2.00000
    219      -5.6739      2.00000
    220      -5.6216      2.00000
    221      -5.6195      2.00000
    222      -5.4735      2.00000
    223      -5.4582      2.00000
    224      -5.4263      2.00000
    225      -5.3544      2.00000
    226      -5.2151      2.00000
    227      -5.1455      2.00000
    228      -5.1371      2.00000
    229      -5.1132      2.00000
    230      -5.0949      2.00000
    231      -5.0441      2.00000
    232      -4.9443      2.00000
    233      -4.9229      2.00000
    234      -4.8779      2.00000
    235      -4.8621      2.00000
    236      -4.8346      2.00000
    237      -4.7789      2.00000
    238      -4.7580      2.00000
    239      -4.7532      2.00000
    240      -4.6867      2.00000
    241      -4.5843      2.00000
    242      -4.5817      2.00000
    243      -4.5792      2.00000
    244      -4.5272      2.00000
    245      -4.3962      2.00000
    246      -4.3897      2.00000
    247      -4.3773      2.00000
    248      -4.3173      2.00000
    249      -4.3067      2.00000
    250      -4.2972      2.00000
    251      -4.2892      2.00000
    252      -4.2625      2.00000
    253      -4.1861      2.00000
    254      -4.1499      2.00000
    255      -4.1476      2.00000
    256      -4.0904      2.00000
    257      -4.0864      2.00000
    258      -4.0238      2.00000
    259      -3.9928      2.00000
    260      -3.9852      2.00000
    261      -3.9733      2.00000
    262      -3.9039      2.00000
    263      -3.8227      2.00000
    264      -3.8188      2.00000
    265      -3.7514      2.00000
    266      -3.7231      2.00000
    267      -3.6704      2.00000
    268      -3.5724      2.00000
    269      -2.5475      2.00000
    270      -2.4971      2.00000
    271      -2.3966      2.00000
    272      -2.3814      2.00000
    273      -2.3034      2.00000
    274      -2.2916      2.00000
    275      -2.2266      1.99997
    276      -2.2127      1.99984
    277      -2.1688      1.98881
    278      -2.1460      1.94162
    279      -2.1243      1.79932
    280      -2.1119      1.64657
    281      -2.1005      1.45507
    282      -1.0740      0.00000
    283      -0.3429      0.00000
    284      -0.0465      0.00000
    285       0.2207      0.00000
    286       0.3932      0.00000
    287       0.4127      0.00000
    288       0.7099      0.00000
    289       0.9991      0.00000
    290       1.1239      0.00000
    291       1.2208      0.00000
    292       1.4249      0.00000
    293       1.5735      0.00000
    294       1.5816      0.00000
    295       1.8227      0.00000
    296       1.9015      0.00000
    297       1.9519      0.00000
    298       2.0957      0.00000
    299       2.1441      0.00000
    300       2.1906      0.00000
    301       2.2406      0.00000
    302       2.3237      0.00000
    303       2.3723      0.00000
    304       2.4090      0.00000
    305       2.4500      0.00000
    306       2.5413      0.00000
    307       2.5441      0.00000
    308       2.6218      0.00000
    309       2.6247      0.00000
    310       2.7016      0.00000
    311       2.7770      0.00000
    312       2.8004      0.00000
    313       2.8257      0.00000
    314       2.9190      0.00000
    315       2.9317      0.00000
    316       2.9628      0.00000
    317       3.0460      0.00000
    318       3.1079      0.00000
    319       3.1411      0.00000
    320       3.1567      0.00000
    321       3.1996      0.00000
    322       3.2605      0.00000
    323       3.3048      0.00000
    324       3.3187      0.00000
    325       3.3651      0.00000
    326       3.4102      0.00000
    327       3.4252      0.00000
    328       3.4549      0.00000
    329       3.5381      0.00000
    330       3.5588      0.00000
    331       3.5847      0.00000
    332       3.6198      0.00000
    333       3.6801      0.00000
    334       3.7222      0.00000
    335       3.7596      0.00000
    336       3.8070      0.00000
    337       3.8237      0.00000
    338       3.8285      0.00000
    339       3.8855      0.00000
    340       3.8969      0.00000
    341       3.9179      0.00000
    342       3.9257      0.00000
    343       3.9390      0.00000
    344       3.9705      0.00000
    345       3.9869      0.00000
    346       4.0371      0.00000
    347       4.1094      0.00000
    348       4.1500      0.00000
    349       4.1846      0.00000
    350       4.2012      0.00000
    351       4.2338      0.00000
    352       4.2833      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0864      2.00000
      2     -31.9065      2.00000
      3     -31.0776      2.00000
      4     -31.0775      2.00000
      5     -30.6262      2.00000
      6     -30.2368      2.00000
      7     -30.0293      2.00000
      8     -30.0279      2.00000
      9     -28.6918      2.00000
     10     -28.6824      2.00000
     11     -27.9797      2.00000
     12     -27.9753      2.00000
     13     -26.2974      2.00000
     14     -25.6457      2.00000
     15     -25.6399      2.00000
     16     -25.6112      2.00000
     17     -25.5688      2.00000
     18     -25.5203      2.00000
     19     -25.3100      2.00000
     20     -25.2980      2.00000
     21     -24.7027      2.00000
     22     -24.6805      2.00000
     23     -24.6278      2.00000
     24     -24.6268      2.00000
     25     -24.6080      2.00000
     26     -24.6071      2.00000
     27     -24.5701      2.00000
     28     -24.4599      2.00000
     29     -24.3994      2.00000
     30     -24.3871      2.00000
     31     -24.3823      2.00000
     32     -24.1627      2.00000
     33     -24.1436      2.00000
     34     -24.1418      2.00000
     35     -23.9920      2.00000
     36     -23.9892      2.00000
     37     -23.7367      2.00000
     38     -23.7342      2.00000
     39     -23.7245      2.00000
     40     -23.6922      2.00000
     41     -23.6604      2.00000
     42     -23.2515      2.00000
     43     -23.2493      2.00000
     44     -22.7368      2.00000
     45     -22.7364      2.00000
     46     -22.5832      2.00000
     47     -22.3787      2.00000
     48     -22.3693      2.00000
     49     -22.1485      2.00000
     50     -22.1454      2.00000
     51     -20.5676      2.00000
     52     -20.5676      2.00000
     53     -20.5128      2.00000
     54     -20.5104      2.00000
     55     -20.4866      2.00000
     56     -20.4837      2.00000
     57     -20.4295      2.00000
     58     -20.4287      2.00000
     59     -20.3059      2.00000
     60     -20.3057      2.00000
     61     -20.1474      2.00000
     62     -20.1442      2.00000
     63     -18.6096      2.00000
     64     -17.9022      2.00000
     65     -16.8497      2.00000
     66     -16.7709      2.00000
     67     -16.7444      2.00000
     68     -16.3399      2.00000
     69     -15.8551      2.00000
     70     -15.7817      2.00000
     71     -15.6070      2.00000
     72     -15.5382      2.00000
     73     -15.4705      2.00000
     74     -15.4628      2.00000
     75     -15.1951      2.00000
     76     -15.1941      2.00000
     77     -14.6015      2.00000
     78     -14.5979      2.00000
     79     -14.5671      2.00000
     80     -14.5626      2.00000
     81     -14.5522      2.00000
     82     -14.5459      2.00000
     83     -14.3699      2.00000
     84     -14.2760      2.00000
     85     -14.2125      2.00000
     86     -14.0930      2.00000
     87     -14.0904      2.00000
     88     -14.0619      2.00000
     89     -14.0601      2.00000
     90     -13.9715      2.00000
     91     -13.7915      2.00000
     92     -13.7390      2.00000
     93     -13.7140      2.00000
     94     -13.6593      2.00000
     95     -13.6306      2.00000
     96     -13.6280      2.00000
     97     -13.5622      2.00000
     98     -13.5316      2.00000
     99     -13.4990      2.00000
    100     -13.4878      2.00000
    101     -13.4860      2.00000
    102     -13.3799      2.00000
    103     -13.3629      2.00000
    104     -13.3036      2.00000
    105     -13.1425      2.00000
    106     -13.1016      2.00000
    107     -12.4972      2.00000
    108     -12.2575      2.00000
    109     -12.1639      2.00000
    110     -12.1594      2.00000
    111     -12.1007      2.00000
    112     -12.0425      2.00000
    113     -11.7742      2.00000
    114     -11.7113      2.00000
    115     -11.6867      2.00000
    116     -11.6389      2.00000
    117     -11.5709      2.00000
    118     -11.4659      2.00000
    119     -11.4602      2.00000
    120     -11.3288      2.00000
    121     -11.2922      2.00000
    122     -11.1450      2.00000
    123     -11.0786      2.00000
    124     -10.9655      2.00000
    125     -10.9245      2.00000
    126     -10.8709      2.00000
    127     -10.8625      2.00000
    128     -10.8346      2.00000
    129     -10.6927      2.00000
    130     -10.6570      2.00000
    131     -10.6453      2.00000
    132     -10.5051      2.00000
    133     -10.4641      2.00000
    134     -10.4160      2.00000
    135     -10.3784      2.00000
    136     -10.3663      2.00000
    137     -10.3632      2.00000
    138     -10.2818      2.00000
    139     -10.1718      2.00000
    140     -10.0632      2.00000
    141     -10.0308      2.00000
    142     -10.0135      2.00000
    143      -9.8857      2.00000
    144      -9.8753      2.00000
    145      -9.4328      2.00000
    146      -9.4032      2.00000
    147      -9.2462      2.00000
    148      -9.1937      2.00000
    149      -9.0861      2.00000
    150      -9.0785      2.00000
    151      -8.8052      2.00000
    152      -8.7668      2.00000
    153      -8.5817      2.00000
    154      -8.5361      2.00000
    155      -8.4884      2.00000
    156      -8.4761      2.00000
    157      -8.4213      2.00000
    158      -8.4150      2.00000
    159      -8.3500      2.00000
    160      -8.2919      2.00000
    161      -8.2344      2.00000
    162      -8.1602      2.00000
    163      -8.1285      2.00000
    164      -8.1002      2.00000
    165      -8.0764      2.00000
    166      -7.9893      2.00000
    167      -7.9839      2.00000
    168      -7.9383      2.00000
    169      -7.8877      2.00000
    170      -7.8847      2.00000
    171      -7.8575      2.00000
    172      -7.8474      2.00000
    173      -7.8326      2.00000
    174      -7.8202      2.00000
    175      -7.7928      2.00000
    176      -7.7406      2.00000
    177      -7.7236      2.00000
    178      -7.6455      2.00000
    179      -7.6071      2.00000
    180      -7.5939      2.00000
    181      -7.5689      2.00000
    182      -7.5045      2.00000
    183      -7.4621      2.00000
    184      -7.4517      2.00000
    185      -7.4250      2.00000
    186      -7.4199      2.00000
    187      -7.3958      2.00000
    188      -7.3260      2.00000
    189      -7.3056      2.00000
    190      -7.2940      2.00000
    191      -7.2849      2.00000
    192      -7.2507      2.00000
    193      -7.2414      2.00000
    194      -7.2346      2.00000
    195      -7.0843      2.00000
    196      -7.0077      2.00000
    197      -6.9994      2.00000
    198      -6.9499      2.00000
    199      -6.9042      2.00000
    200      -6.8129      2.00000
    201      -6.7699      2.00000
    202      -6.6353      2.00000
    203      -6.5921      2.00000
    204      -6.4830      2.00000
    205      -6.4650      2.00000
    206      -6.4206      2.00000
    207      -6.3630      2.00000
    208      -6.3167      2.00000
    209      -6.2546      2.00000
    210      -6.2502      2.00000
    211      -6.1994      2.00000
    212      -6.1625      2.00000
    213      -6.0558      2.00000
    214      -5.9480      2.00000
    215      -5.9282      2.00000
    216      -5.8006      2.00000
    217      -5.7702      2.00000
    218      -5.7239      2.00000
    219      -5.6720      2.00000
    220      -5.6155      2.00000
    221      -5.6040      2.00000
    222      -5.4734      2.00000
    223      -5.4482      2.00000
    224      -5.4135      2.00000
    225      -5.3544      2.00000
    226      -5.1979      2.00000
    227      -5.1571      2.00000
    228      -5.1403      2.00000
    229      -5.1210      2.00000
    230      -5.0979      2.00000
    231      -5.0381      2.00000
    232      -4.9698      2.00000
    233      -4.9466      2.00000
    234      -4.8885      2.00000
    235      -4.8598      2.00000
    236      -4.8322      2.00000
    237      -4.8195      2.00000
    238      -4.7956      2.00000
    239      -4.7716      2.00000
    240      -4.7265      2.00000
    241      -4.5850      2.00000
    242      -4.5724      2.00000
    243      -4.5469      2.00000
    244      -4.5270      2.00000
    245      -4.3911      2.00000
    246      -4.3743      2.00000
    247      -4.3736      2.00000
    248      -4.3337      2.00000
    249      -4.3263      2.00000
    250      -4.2829      2.00000
    251      -4.2776      2.00000
    252      -4.2714      2.00000
    253      -4.1590      2.00000
    254      -4.1499      2.00000
    255      -4.1138      2.00000
    256      -4.0900      2.00000
    257      -4.0893      2.00000
    258      -4.0394      2.00000
    259      -4.0197      2.00000
    260      -4.0013      2.00000
    261      -3.9809      2.00000
    262      -3.9344      2.00000
    263      -3.8334      2.00000
    264      -3.8190      2.00000
    265      -3.7643      2.00000
    266      -3.7180      2.00000
    267      -3.6651      2.00000
    268      -3.5747      2.00000
    269      -2.5490      2.00000
    270      -2.4985      2.00000
    271      -2.3913      2.00000
    272      -2.3763      2.00000
    273      -2.2944      2.00000
    274      -2.2842      2.00000
    275      -2.2302      1.99998
    276      -2.2145      1.99987
    277      -2.1762      1.99399
    278      -2.1530      1.96344
    279      -2.1225      1.78095
    280      -2.0992      1.42983
    281      -1.9597      0.00073
    282      -0.8376      0.00000
    283      -0.4662      0.00000
    284      -0.2461      0.00000
    285      -0.1527      0.00000
    286       0.1548      0.00000
    287       0.7770      0.00000
    288       0.9378      0.00000
    289       1.0613      0.00000
    290       1.1858      0.00000
    291       1.2516      0.00000
    292       1.3755      0.00000
    293       1.5126      0.00000
    294       1.6221      0.00000
    295       1.8188      0.00000
    296       1.8724      0.00000
    297       1.9325      0.00000
    298       2.0169      0.00000
    299       2.1156      0.00000
    300       2.1306      0.00000
    301       2.2598      0.00000
    302       2.3852      0.00000
    303       2.4545      0.00000
    304       2.4897      0.00000
    305       2.5220      0.00000
    306       2.6287      0.00000
    307       2.6583      0.00000
    308       2.7010      0.00000
    309       2.7580      0.00000
    310       2.7792      0.00000
    311       2.8030      0.00000
    312       2.8073      0.00000
    313       2.8350      0.00000
    314       2.9066      0.00000
    315       2.9441      0.00000
    316       3.0337      0.00000
    317       3.0377      0.00000
    318       3.1043      0.00000
    319       3.1615      0.00000
    320       3.1624      0.00000
    321       3.2186      0.00000
    322       3.2314      0.00000
    323       3.2560      0.00000
    324       3.3222      0.00000
    325       3.3571      0.00000
    326       3.3941      0.00000
    327       3.4376      0.00000
    328       3.4467      0.00000
    329       3.4820      0.00000
    330       3.4980      0.00000
    331       3.5021      0.00000
    332       3.5484      0.00000
    333       3.6150      0.00000
    334       3.6453      0.00000
    335       3.6550      0.00000
    336       3.6624      0.00000
    337       3.7337      0.00000
    338       3.7566      0.00000
    339       3.8258      0.00000
    340       3.8744      0.00000
    341       3.8955      0.00000
    342       3.9441      0.00000
    343       3.9894      0.00000
    344       3.9928      0.00000
    345       4.0445      0.00000
    346       4.0489      0.00000
    347       4.1036      0.00000
    348       4.1171      0.00000
    349       4.1673      0.00000
    350       4.1715      0.00000
    351       4.1877      0.00000
    352       4.2484      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.640  -0.334   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.334  -1.839   0.000  -0.003   0.004   0.000  -0.003   0.004
  0.000   0.000 -17.308   0.000   0.000 -17.042   0.000   0.000
 -0.002  -0.003   0.000 -17.325  -0.004   0.000 -17.059  -0.004
  0.003   0.004   0.000  -0.004 -17.329   0.000  -0.004 -17.062
  0.000   0.000 -17.042   0.000   0.000 -16.773   0.000   0.000
 -0.002  -0.003   0.000 -17.059  -0.004   0.000 -16.789  -0.004
  0.003   0.004   0.000  -0.004 -17.062   0.000  -0.004 -16.792
  0.000   0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
  0.000   0.000  -0.003  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.003  -0.001  -0.000  -0.003  -0.002  -0.000  -0.003  -0.002
 -0.003  -0.001  -0.000   0.004  -0.002  -0.000   0.003  -0.002
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.040   0.064   0.000   0.041  -0.065   0.000   0.000   0.002   0.002   0.006
 -0.006   0.196   0.000   0.076  -0.157   0.000  -0.054   0.119   0.000   0.000  -0.009  -0.013  -0.018
  0.000   0.000   4.025   0.000   0.000  -1.889   0.000   0.000  -0.064   0.068   0.000   0.000   0.000
 -0.040   0.076   0.000   2.732  -0.438   0.000  -0.795   0.386   0.000   0.000  -0.003  -0.016  -0.044
  0.064  -0.157   0.000  -0.438   2.534   0.000   0.386  -0.630   0.000   0.000   0.026  -0.016   0.003
  0.000   0.000  -1.889   0.000   0.000   1.768   0.000   0.000   0.052  -0.056   0.000   0.000   0.000
  0.041  -0.054   0.000  -0.795   0.386   0.000   0.866  -0.335   0.000   0.000   0.008   0.008   0.038
 -0.065   0.119   0.000   0.386  -0.630   0.000  -0.335   0.733   0.000   0.000  -0.020   0.016  -0.009
  0.000   0.000  -0.064   0.000   0.000   0.052   0.000   0.000   0.006  -0.004   0.000   0.000   0.000
  0.000   0.000   0.068   0.000   0.000  -0.056   0.000   0.000  -0.004   0.009   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.003   0.026   0.000   0.008  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.013   0.000  -0.016  -0.016   0.000   0.008   0.016   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.018   0.000  -0.044   0.003   0.000   0.038  -0.009   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196262
  Edisp (eV):   -8.22227

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89414.66716 87980.94106-99986.43875     0.00000     0.00000    64.87807
  Hartree 98491.25810 97768.19397-86530.52825     0.00000    -0.00000   124.13719
  E(xc)   -2500.98986 -2505.19268 -2505.99271     0.00000     0.00000    -0.06817
  Local  ************************178780.02209     0.00000     0.00000  -197.78668
  n-local  -661.76728  -677.71958  -679.53506    -0.00000     0.00000    -4.45801
  augment   149.33844   159.70532   162.80324    -0.00000     0.00000    -0.98420
  Kinetic 10095.32491 10292.34908 10295.27830    -0.00000    -0.00000    12.30594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.39200    -9.24232    -6.90173    -0.00000     0.00000     0.26072
  -------------------------------------------------------------------------------------
  Total      -2.88350     2.93142    -2.64497     0.00000     0.00000    -1.71516
  in kB      -1.25387     1.27471    -1.15015     0.00000     0.00000    -0.74582
  external pressure =       -0.38 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.157E+03 0.654E-11 0.818E+03   -.155E+03 -.599E-13 -.819E+03   -.161E+01 0.000E+00 0.977E+00   0.454E-01 -.224E-12 -.123E-01
   -.149E+03 0.592E-11 -.339E+02   0.149E+03 -.176E-12 0.307E+02   -.228E-01 0.000E+00 0.308E+01   -.638E-02 -.619E-12 0.504E-01
   0.505E+02 -.454E+02 0.139E+03   -.506E+02 0.451E+02 -.142E+03   0.211E-01 0.265E+00 0.334E+01   0.521E-02 -.293E-01 0.871E-01
   0.505E+02 0.454E+02 0.139E+03   -.506E+02 -.451E+02 -.142E+03   0.211E-01 -.265E+00 0.334E+01   0.521E-02 0.293E-01 0.871E-01
   -.103E+03 0.814E-12 0.306E+02   0.103E+03 0.173E-12 -.315E+02   -.129E+00 0.000E+00 0.101E+01   -.323E-02 0.488E-12 0.453E-01
   0.163E+03 0.119E-11 0.110E+04   -.159E+03 0.446E-15 -.110E+04   -.354E+01 0.000E+00 0.372E+00   -.110E+00 0.299E-12 -.765E-04
   -.865E+02 -.109E+03 0.919E+03   0.871E+02 0.109E+03 -.920E+03   -.370E+00 0.217E+00 0.122E+01   -.864E-01 0.653E-01 0.113E-01
   -.865E+02 0.109E+03 0.919E+03   0.871E+02 -.109E+03 -.920E+03   -.370E+00 -.217E+00 0.122E+01   -.864E-01 -.653E-01 0.113E-01
   0.498E+01 -.116E+02 0.865E+02   -.508E+01 0.118E+02 -.884E+02   0.109E+00 -.307E+00 0.208E+01   0.873E-03 -.809E-02 -.698E-03
   0.498E+01 0.116E+02 0.865E+02   -.508E+01 -.118E+02 -.884E+02   0.109E+00 0.307E+00 0.208E+01   0.873E-03 0.809E-02 -.698E-03
   0.653E+01 0.244E+01 -.209E+03   -.770E+01 -.180E+01 0.208E+03   0.125E+01 -.623E+00 0.714E+00   0.105E-02 -.913E-02 0.759E-02
   0.653E+01 -.244E+01 -.209E+03   -.770E+01 0.180E+01 0.208E+03   0.125E+01 0.623E+00 0.714E+00   0.105E-02 0.913E-02 0.759E-02
   0.352E+01 -.227E-12 -.206E+03   -.240E+01 -.458E-14 0.206E+03   -.106E+01 0.000E+00 -.311E-01   -.722E-03 0.398E-13 0.488E-02
   0.185E+02 -.214E-12 -.274E+03   -.185E+02 -.595E-13 0.272E+03   0.119E-02 0.000E+00 0.253E+01   -.519E-02 -.783E-13 0.137E-01
   0.532E+01 -.174E+02 -.169E+03   -.373E+01 0.167E+02 0.168E+03   -.189E+01 0.684E+00 0.658E+00   -.238E-03 -.547E-02 0.763E-02
   0.532E+01 0.174E+02 -.169E+03   -.373E+01 -.167E+02 0.168E+03   -.189E+01 -.684E+00 0.658E+00   -.238E-03 0.547E-02 0.763E-02
   0.568E+01 0.412E+02 -.319E+03   -.244E+01 -.411E+02 0.312E+03   -.294E+01 -.670E-01 0.670E+01   -.474E-03 -.119E-01 0.247E-01
   0.568E+01 -.412E+02 -.319E+03   -.244E+01 0.411E+02 0.312E+03   -.294E+01 0.670E-01 0.670E+01   -.474E-03 0.119E-01 0.247E-01
   0.149E+02 0.454E+01 -.381E+03   -.143E+02 -.209E+01 0.380E+03   -.453E+00 -.225E+01 0.913E+00   -.448E-02 -.256E-01 0.384E-01
   0.149E+02 -.454E+01 -.381E+03   -.143E+02 0.209E+01 0.380E+03   -.453E+00 0.225E+01 0.913E+00   -.448E-02 0.256E-01 0.384E-01
   0.284E+02 0.340E+01 0.723E+03   -.291E+02 -.221E+01 -.727E+03   0.722E+00 -.158E+01 0.325E+01   0.311E-02 0.202E-01 -.283E-01
   0.284E+02 -.340E+01 0.723E+03   -.291E+02 0.221E+01 -.727E+03   0.722E+00 0.158E+01 0.325E+01   0.311E-02 -.202E-01 -.283E-01
   -.323E+02 0.410E+02 0.676E+03   0.333E+02 -.396E+02 -.680E+03   -.230E+00 -.151E+01 0.365E+01   -.154E-01 0.176E-01 0.706E-01
   -.323E+02 -.410E+02 0.676E+03   0.333E+02 0.396E+02 -.680E+03   -.230E+00 0.151E+01 0.365E+01   -.154E-01 -.176E-01 0.706E-01
   0.125E+03 0.880E-12 -.255E+02   -.126E+03 -.125E-12 0.252E+02   0.292E+00 0.000E+00 0.344E+00   -.261E-03 -.294E-12 0.326E-01
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 -----------------------------------------------------------------------------------------------
   0.565E+02 0.184E-10 -.217E+03   -.156E-12 -.964E-13 0.296E-11   -.563E+02 0.000E+00 0.215E+03   -.220E+00 -.492E-12 0.193E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.19965      8.02780      1.37535         0.086371      0.000000      0.013328
      4.64789      8.02780      5.50560        -0.056425      0.000000     -0.028418
      5.37518     13.08315      4.10071        -0.044409     -0.000811      0.123111
      5.37518      2.97245      4.10071        -0.044409      0.000811      0.123111
      1.02695      0.00000      5.08305         0.026570      0.000000      0.100389
      2.63178      0.00000      0.15447        -0.076132      0.000000      0.007253
      2.81164      5.55232      1.27376         0.012192     -0.040794      0.041595
      2.81164     10.50328      1.27376         0.012192      0.040794      0.041595
      9.43871     11.95818      2.93738         0.029562     -0.066634      0.155078
      9.43871      4.09742      2.93738         0.029562      0.066634      0.155078
      1.20539     11.90619      8.62287         0.030511     -0.037401     -0.029222
      1.20539      4.14941      8.62287         0.030511      0.037401     -0.029222
      7.81491      0.00000      8.99534         0.065514      0.000000     -0.263574
      3.24669      8.02780      9.23574         0.003816      0.000000     -0.119359
      5.60753     12.38551      8.19012        -0.259034      0.075860      0.016281
      5.60753      3.67009      8.19012        -0.259034     -0.075860      0.016281
      8.42049     13.28199      7.27354         0.269708      0.099664      0.007673
      8.42049      2.77361      7.27354         0.269708     -0.099664      0.007673
      3.53610     10.79695      7.68950         0.042733      0.115910     -0.048518
      3.53610      5.25865      7.68950         0.042733     -0.115910     -0.048518
      9.21290      5.43644      0.63398        -0.015689     -0.347011     -0.359244
      9.21290     10.61916      0.63398        -0.015689      0.347011     -0.359244
      4.66549      2.83141      0.89252         0.663459     -0.132632     -0.149819
      4.66549     13.22419      0.89252         0.663459      0.132632     -0.149819
      1.42458      8.02780      5.35684        -0.036519      0.000000      0.026897
      8.16063      8.02780      9.98518         0.089216      0.000000     -0.142312
      3.27923     14.21111      6.64541         0.045419     -0.055844      0.047847
      3.27923      1.84449      6.64541         0.045419      0.055844      0.047847
      6.88109      0.00000      4.81260         0.088879      0.000000     -0.247486
      0.01031      0.00000      2.19792         0.083416      0.000000      0.014401
      5.47569      6.07050      3.47045         0.021401     -0.014740      0.010334
      5.47569      9.98510      3.47045         0.021401      0.014740      0.010334
      3.57335     11.59390      8.98269        -0.045308     -0.074489     -0.196948
      3.57335      4.46170      8.98269        -0.045308      0.074489     -0.196948
      8.92599     12.08391      8.04967        -0.223436      0.076970     -0.152722
      8.92599      3.97169      8.04967        -0.223436     -0.076970     -0.152722
      6.96611     13.10712      7.02322         0.178753     -0.003076     -0.117991
      6.96611      2.94848      7.02322         0.178753      0.003076     -0.117991
      8.57048     14.45824      8.25130        -0.081790      0.129733      0.115209
      8.57048      1.59736      8.25130        -0.081790     -0.129733      0.115209
      3.93727      9.38281      7.98360        -0.006314      0.055577      0.069124
      3.93727      6.67279      7.98360        -0.006314     -0.055577      0.069124
      2.15175     10.87188      7.16776         0.035443     -0.063694      0.042646
      2.15175      5.18372      7.16776         0.035443      0.063694      0.042646
      9.20414     13.55991      6.09751        -0.039356     -0.080552     -0.014063
      9.20414      2.49569      6.09751        -0.039356      0.080552     -0.014063
      4.55747     11.34968      6.78163         0.022899     -0.082822     -0.077620
      4.55747      4.70592      6.78163         0.022899      0.082822     -0.077620
      1.42823      8.02780      8.38680        -0.479590      0.000000      0.314049
      8.18594     10.93185      4.44637         0.037262     -0.093647     -0.096122
      8.18594      5.12375      4.44637         0.037262      0.093647     -0.096122
      1.54392     13.85553      8.92565        -0.021666      0.090582     -0.013243
      1.54392      2.20007      8.92565        -0.021666     -0.090582     -0.013243
      6.34490     10.64454      9.06614         0.218921     -0.007416     -0.046800
      6.34490      5.41106      9.06614         0.218921      0.007416     -0.046800
      1.39588     10.99500      4.12269         0.081912     -0.061185      0.081772
      1.39588      5.06060      4.12269         0.081912      0.061185      0.081772
      3.04586      8.02780      2.35122        -0.213411      0.000000      0.110887
      4.83189      4.20769      0.39695         0.058101     -0.043059     -0.019172
      4.83189     11.84791      0.39695         0.058101      0.043059     -0.019172
      9.38379      3.94652      0.90638        -0.013201      0.187735     -0.058658
      9.38379     12.10908      0.90638        -0.013201     -0.187735     -0.058658
      0.69194      5.89574     -0.25047        -0.130415      0.114548     -0.029420
      0.69194     10.15986     -0.25047        -0.130415     -0.114548     -0.029420
      7.87248      5.73615      0.11958         0.109375      0.124334     -0.048608
      7.87248     10.31945      0.11958         0.109375     -0.124334     -0.048608
      4.25423      1.92466     -0.19223        -0.057095     -0.033375      0.051672
      4.25423     14.13094     -0.19223        -0.057095      0.033375      0.051672
      5.92543      2.33372      1.54460        -0.252864      0.110579     -0.199293
      5.92543     13.72188      1.54460        -0.252864     -0.110579     -0.199293
      9.37872      6.03403      2.03837         0.042732      0.086673      0.178172
      9.37872     10.02157      2.03837         0.042732     -0.086673      0.178172
      3.62300      2.82306      2.00246        -0.273000      0.030499      0.239264
      3.62300     13.23254      2.00246        -0.273000     -0.030499      0.239264
      4.97459      8.02780     10.45512         0.015743      0.000000      0.118407
      6.24601      0.00000     10.11843        -0.103282      0.000000      0.263901
     -0.46705      0.00000     10.60002        -0.155145      0.000000      0.236595
      1.33580      2.62891      3.07220        -0.161207     -0.295391      0.096949
      1.33580     13.42669      3.07220        -0.161207      0.295391      0.096949
      5.91421     13.45126      9.86470        -0.037172     -0.045414      0.110205
      5.91421      2.60434      9.86470        -0.037172      0.045414      0.110205
      0.79212     10.60195     10.12822         0.068159      0.125704     -0.045501
      0.79212      5.45365     10.12822         0.068159     -0.125704     -0.045501
      8.02625      2.56531      3.01897         0.216330      0.028340      0.148631
      8.02625     13.49029      3.01897         0.216330     -0.028340      0.148631
      5.56643      0.00000      7.49139         0.186826      0.000000      0.071010
      1.38506      8.02780      7.36974        -0.069773      0.000000     -0.078196
      0.50846      8.02780      8.75994         0.324102      0.000000     -0.227804
      7.32559     10.60924      4.03530        -0.026008      0.090972      0.077481
      7.32559      5.44636      4.03530        -0.026008     -0.090972      0.077481
      8.70635     10.10692      4.50958        -0.003954      0.098445      0.002961
      8.70635      5.94868      4.50958        -0.003954     -0.098445      0.002961
      2.19296     14.09761      8.14882         0.017741      0.029966      0.129278
      2.19296      1.95799      8.14882         0.017741     -0.029966      0.129278
      0.67858     14.27927      8.68123         0.003097      0.010276      0.071673
      0.67858      1.77633      8.68123         0.003097     -0.010276      0.071673
      7.25624     10.28582      8.98807        -0.215837      0.164119     -0.026507
      7.25624      5.76978      8.98807        -0.215837     -0.164119     -0.026507
      5.74561      9.87960      8.93585         0.014337      0.086727      0.023038
      5.74561      6.17600      8.93585         0.014337     -0.086727      0.023038
      1.38542     10.04881      4.40870        -0.019178      0.116129      0.012815
      1.38542      6.00679      4.40870        -0.019178     -0.116129      0.012815
      1.69133     11.50833      4.89732         0.041760     -0.040313     -0.098493
      1.69133      4.54727      4.89732         0.041760      0.040313     -0.098493
      2.48967      8.02780      3.15876         0.021645      0.000000     -0.121493
      3.96966      8.02780      2.66840         0.120589      0.000000      0.113091
      4.81422      8.02780     11.42076         0.001001      0.000000     -0.106243
      5.97392      8.02780     10.33825        -0.023875      0.000000     -0.045581
      5.37579      0.00000      8.44681        -0.056136      0.000000      0.112060
     -0.71009      0.00000     11.54377         0.047761      0.000000     -0.218420
      5.36149      0.00000     10.51340         0.124647      0.000000      0.065401
      0.50205      0.00000     10.53717         0.115803      0.000000     -0.031069
      2.18563      2.69742      2.50912         0.051605      0.189649      0.208819
      2.18563     13.35818      2.50912         0.051605     -0.189649      0.208819
      0.95217      1.76186      2.78989        -0.081840      0.081882     -0.146138
      0.95217     14.29374      2.78989        -0.081840     -0.081882     -0.146138
      5.76565     13.05725     10.73941        -0.000634     -0.069117     -0.077686
      5.76565      2.99835     10.73941        -0.000634      0.069117     -0.077686
      6.12168     14.42979      9.99231        -0.085827     -0.048146     -0.036424
      6.12168      1.62581      9.99231        -0.085827      0.048146     -0.036424
     -0.00229     10.02068     10.11336        -0.115288     -0.105282     -0.007566
     -0.00229      6.03492     10.11336        -0.115288      0.105282     -0.007566
      1.52675      9.99922     10.38696         0.067121     -0.049862      0.148982
      1.52675      6.05638     10.38696         0.067121      0.049862      0.148982
      8.43584      1.68017      2.84909        -0.064459      0.130630      0.007204
      8.43584     14.37543      2.84909        -0.064459     -0.130630      0.007204
      7.36199      2.63137      2.27077        -0.250745      0.010172     -0.215582
      7.36199     13.42423      2.27077        -0.250745     -0.010172     -0.215582
      6.44463      0.00000      6.03931         0.009527      0.000000      0.172070
      4.67342      0.00000      7.05281         0.149244      0.000000      0.077305
 -----------------------------------------------------------------------------------
    total drift:                               -0.018439      0.000000     -0.002592


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.1815861633 eV

  energy  without entropy=     -668.1309224557  energy(sigma->0) =     -668.15625431
 
 d Force = 0.3051501E-01[-0.444E-03, 0.615E-01]  d Energy = 0.3123795E-01-0.723E-03
 d Force =-0.2868145E+02[-0.281E+02,-0.293E+02]  d Ewald  =-0.2868128E+02-0.167E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2501024E-01  (-0.5001255E+01)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6941989 magnetization 

  free energy =  -0.659934287935E+03  energy without entropy=  -0.659885974253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2158770E+00  (-0.2495531E+00)
 number of electron     560.0000018 magnetization 
 augmentation part       34.4211720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2987
  0.2987

  free energy =  -0.660150164939E+03  energy without entropy=  -0.660079385915E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4920238E-01  (-0.2896949E+00)
 number of electron     560.0000019 magnetization 
 augmentation part       34.7936944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5084
  0.8695  0.1474

  free energy =  -0.660100962556E+03  energy without entropy=  -0.660077398832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2357941E-01  (-0.4951875E-01)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6177442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3823
  0.8665  0.1402  0.1402

  free energy =  -0.660077383144E+03  energy without entropy=  -0.660033673024E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3643141E-01  (-0.1395449E-01)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6853157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6359
  1.2212  1.0177  0.1781  0.1265

  free energy =  -0.660040951730E+03  energy without entropy=  -0.659993437710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8084043E-02  (-0.2881864E-01)
 number of electron     560.0000018 magnetization 
 augmentation part       34.6230992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  1.3575  1.1823  0.4597  0.2009  0.1281

  free energy =  -0.660049035773E+03  energy without entropy=  -0.660001467858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1375600E-01  (-0.1120282E-01)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6554260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8256
  2.2114  1.0010  1.0010  0.4105  0.2016  0.1281

  free energy =  -0.660035279770E+03  energy without entropy=  -0.659984403173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1033872E-02  (-0.6265597E-03)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6599189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8206
  2.2037  0.9912  0.9912  0.7847  0.4443  0.1281  0.2011

  free energy =  -0.660036313642E+03  energy without entropy=  -0.659985900099E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.5179619E-03  (-0.4946624E-03)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6599189 magnetization 

  free energy =  -0.660035795680E+03  energy without entropy=  -0.659984700885E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5120       2 -39.1586       3 -38.3560       4 -38.3560       5 -39.3718
       6 -37.9000       7 -37.2721       8 -37.2721       9 -41.8112      10 -41.8112
      11 -44.6146      12 -44.6146      13 -44.9797      14 -44.8267      15 -44.7111
      16 -44.7111      17 -99.6314      18 -99.6314      19-100.1804      20-100.1804
      21 -96.1515      22 -96.1515      23 -96.2167      24 -96.2167      25 -97.1917
      26 -98.4586      27 -97.2003      28 -97.2003      29 -98.4488      30 -96.6234
      31 -96.0024      32 -96.0024      33 -79.7224      34 -79.7224      35 -79.3426
      36 -79.3426      37 -79.4231      38 -79.4231      39 -79.5488      40 -79.5488
      41 -80.0049      42 -80.0049      43 -79.8417      44 -79.8417      45 -78.7046
      46 -78.7046      47 -79.6053      48 -79.6053      49 -80.0444      50 -78.0847
      51 -78.0847      52 -79.7887      53 -79.7887      54 -80.7101      55 -80.7101
      56 -78.5831      57 -78.5831      58 -77.8436      59 -75.7680      60 -75.7680
      61 -76.0079      62 -76.0079      63 -75.7809      64 -75.7809      65 -75.7958
      66 -75.7958      67 -75.8554      68 -75.8554      69 -75.9747      70 -75.9747
      71 -75.9660      72 -75.9660      73 -76.0788      74 -76.0788      75 -81.1058
      76 -79.8162      77 -81.6476      78 -77.4889      79 -77.4889      80 -80.9178
      81 -80.9178      82 -81.0441      83 -81.0441      84 -77.6316      85 -77.6316
      86 -79.3590      87 -42.6097      88 -43.6349      89 -41.1220      90 -41.1220
      91 -42.1091      92 -42.1091      93 -42.2815      94 -42.2815      95 -43.3624
      96 -43.3624      97 -44.2833      98 -44.2833      99 -44.3245     100 -44.3245
     101 -42.0511     102 -42.0511     103 -42.4539     104 -42.4539     105 -41.8191
     106 -41.6562     107 -44.7995     108 -44.0657     109 -43.5048     110 -45.5648
     111 -44.6741     112 -45.4345     113 -40.2252     114 -40.2252     115 -41.3098
     116 -41.3098     117 -44.9772     118 -44.9772     119 -43.8997     120 -43.8997
     121 -44.3309     122 -44.3309     123 -44.5043     124 -44.5043     125 -41.3273
     126 -41.3273     127 -40.6061     128 -40.6061     129 -41.8266     130 -42.5669
 
 
 
 E-fermi :  -2.0831     XC(G=0):  -4.1882     alpha+bet : -3.1975

 Fermi energy:        -2.0830695403

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0705      2.00000
      2     -31.8905      2.00000
      3     -31.0743      2.00000
      4     -31.0743      2.00000
      5     -30.6188      2.00000
      6     -30.2245      2.00000
      7     -30.0122      2.00000
      8     -30.0108      2.00000
      9     -28.7051      2.00000
     10     -28.6958      2.00000
     11     -27.9918      2.00000
     12     -27.9875      2.00000
     13     -26.3394      2.00000
     14     -25.6327      2.00000
     15     -25.6035      2.00000
     16     -25.5989      2.00000
     17     -25.5949      2.00000
     18     -25.5415      2.00000
     19     -25.3461      2.00000
     20     -25.3351      2.00000
     21     -24.7197      2.00000
     22     -24.7005      2.00000
     23     -24.6368      2.00000
     24     -24.6358      2.00000
     25     -24.5951      2.00000
     26     -24.5942      2.00000
     27     -24.5770      2.00000
     28     -24.4488      2.00000
     29     -24.4191      2.00000
     30     -24.4005      2.00000
     31     -24.3934      2.00000
     32     -24.1986      2.00000
     33     -24.1536      2.00000
     34     -24.1527      2.00000
     35     -23.9732      2.00000
     36     -23.9706      2.00000
     37     -23.7781      2.00000
     38     -23.7749      2.00000
     39     -23.7438      2.00000
     40     -23.6970      2.00000
     41     -23.6657      2.00000
     42     -23.2664      2.00000
     43     -23.2643      2.00000
     44     -22.7275      2.00000
     45     -22.7271      2.00000
     46     -22.5828      2.00000
     47     -22.3617      2.00000
     48     -22.3527      2.00000
     49     -22.1131      2.00000
     50     -22.1088      2.00000
     51     -20.5998      2.00000
     52     -20.5984      2.00000
     53     -20.4970      2.00000
     54     -20.4940      2.00000
     55     -20.4931      2.00000
     56     -20.4908      2.00000
     57     -20.4324      2.00000
     58     -20.4321      2.00000
     59     -20.2432      2.00000
     60     -20.2428      2.00000
     61     -20.1446      2.00000
     62     -20.1405      2.00000
     63     -18.5681      2.00000
     64     -17.8947      2.00000
     65     -16.8699      2.00000
     66     -16.7648      2.00000
     67     -16.7532      2.00000
     68     -16.3341      2.00000
     69     -15.8438      2.00000
     70     -15.7714      2.00000
     71     -15.5921      2.00000
     72     -15.5214      2.00000
     73     -15.4550      2.00000
     74     -15.4479      2.00000
     75     -15.1782      2.00000
     76     -15.1776      2.00000
     77     -14.6003      2.00000
     78     -14.5958      2.00000
     79     -14.5652      2.00000
     80     -14.5599      2.00000
     81     -14.5476      2.00000
     82     -14.5419      2.00000
     83     -14.3756      2.00000
     84     -14.3145      2.00000
     85     -14.2046      2.00000
     86     -14.0935      2.00000
     87     -14.0854      2.00000
     88     -14.0840      2.00000
     89     -14.0541      2.00000
     90     -13.9307      2.00000
     91     -13.7769      2.00000
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    326       3.4101      0.00000
    327       3.4536      0.00000
    328       3.4557      0.00000
    329       3.4820      0.00000
    330       3.4980      0.00000
    331       3.5120      0.00000
    332       3.5532      0.00000
    333       3.6201      0.00000
    334       3.6541      0.00000
    335       3.6645      0.00000
    336       3.6718      0.00000
    337       3.7427      0.00000
    338       3.7737      0.00000
    339       3.8463      0.00000
    340       3.8849      0.00000
    341       3.8928      0.00000
    342       3.9483      0.00000
    343       3.9931      0.00000
    344       3.9993      0.00000
    345       4.0472      0.00000
    346       4.0562      0.00000
    347       4.1095      0.00000
    348       4.1392      0.00000
    349       4.1786      0.00000
    350       4.1806      0.00000
    351       4.1941      0.00000
    352       4.2517      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.641  -0.332  -0.000  -0.002   0.003  -0.000  -0.002   0.003
 -0.332  -1.841  -0.000  -0.003   0.004  -0.000  -0.003   0.004
 -0.000  -0.000 -17.305   0.000  -0.000 -17.039   0.000  -0.000
 -0.002  -0.003   0.000 -17.322  -0.004   0.000 -17.056  -0.004
  0.003   0.004  -0.000  -0.004 -17.325  -0.000  -0.004 -17.058
 -0.000  -0.000 -17.039   0.000  -0.000 -16.770   0.000  -0.000
 -0.002  -0.003   0.000 -17.056  -0.004   0.000 -16.786  -0.004
  0.003   0.004  -0.000  -0.004 -17.058  -0.000  -0.004 -16.789
 -0.000  -0.000   0.004  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.002  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.003  -0.001   0.000  -0.003  -0.002   0.000  -0.003  -0.002
 -0.003  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.002
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.041   0.064   0.000   0.041  -0.065   0.000   0.000   0.002   0.002   0.006
 -0.006   0.196   0.000   0.079  -0.161   0.000  -0.056   0.122   0.000   0.000  -0.009  -0.012  -0.018
  0.000   0.000   4.020   0.000   0.000  -1.885   0.000   0.000  -0.064   0.068   0.000   0.000   0.000
 -0.041   0.079   0.000   2.727  -0.421   0.000  -0.790   0.371   0.000   0.000  -0.002  -0.016  -0.044
  0.064  -0.161   0.000  -0.421   2.538   0.000   0.371  -0.633   0.000   0.000   0.026  -0.016   0.002
  0.000   0.000  -1.885   0.000   0.000   1.766   0.000   0.000   0.052  -0.057   0.000   0.000   0.000
  0.041  -0.056   0.000  -0.790   0.371   0.000   0.863  -0.322   0.000   0.000   0.007   0.009   0.039
 -0.065   0.122   0.000   0.371  -0.633   0.000  -0.322   0.735   0.000   0.000  -0.020   0.017  -0.009
  0.000   0.000  -0.064   0.000   0.000   0.052   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.068   0.000   0.000  -0.057   0.000   0.000  -0.003   0.009   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.002   0.026   0.000   0.007  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.012   0.000  -0.016  -0.016   0.000   0.009   0.017   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.018   0.000  -0.044   0.002   0.000   0.039  -0.009   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196355
  Edisp (eV):   -8.22252

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89417.40258 88025.69469************    -0.00000     0.00000    70.55291
  Hartree 98497.96973 97804.74058-86547.07803    -0.00000    -0.00000   123.17714
  E(xc)   -2501.18962 -2505.40428 -2506.24771     0.00000    -0.00000    -0.05385
  Local  ************************178819.86471    -0.00000     0.00000  -201.43765
  n-local  -662.62598  -677.86657  -680.91198    -0.00000     0.00000    -3.92937
  augment   149.42403   159.86078   162.85956    -0.00000    -0.00000    -1.06081
  Kinetic 10096.08361 10293.08227 10297.82510    -0.00000     0.00000    10.29454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.37547    -9.24769    -6.92727     0.00000     0.00000     0.28247
  -------------------------------------------------------------------------------------
  Total      -2.46732     4.57301    -2.31310     0.00000     0.00000    -2.17462
  in kB      -1.07290     1.98854    -1.00583     0.00000     0.00000    -0.94562
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.159E+03 -.102E-11 0.815E+03   -.157E+03 0.131E-11 -.816E+03   -.163E+01 0.000E+00 0.984E+00   0.403E-01 0.717E-12 -.683E-02
   -.149E+03 0.680E-12 -.332E+02   0.149E+03 -.173E-11 0.300E+02   -.704E-01 0.000E+00 0.307E+01   -.191E-01 0.106E-11 0.723E-01
   0.491E+02 -.454E+02 0.138E+03   -.492E+02 0.452E+02 -.142E+03   0.541E-01 0.261E+00 0.336E+01   0.338E-02 -.219E-01 0.102E+00
   0.491E+02 0.454E+02 0.138E+03   -.492E+02 -.452E+02 -.142E+03   0.541E-01 -.261E+00 0.336E+01   0.338E-02 0.219E-01 0.102E+00
   -.103E+03 0.352E-12 0.284E+02   0.103E+03 -.120E-11 -.295E+02   -.103E+00 0.000E+00 0.106E+01   0.642E-02 -.108E-11 0.727E-01
   0.164E+03 -.407E-12 0.110E+04   -.160E+03 0.281E-11 -.110E+04   -.358E+01 0.000E+00 0.306E+00   -.927E-01 -.776E-12 -.389E-01
   -.889E+02 -.110E+03 0.922E+03   0.894E+02 0.110E+03 -.923E+03   -.337E+00 0.265E+00 0.115E+01   -.585E-01 0.594E-01 -.314E-02
   -.889E+02 0.110E+03 0.922E+03   0.894E+02 -.110E+03 -.923E+03   -.337E+00 -.265E+00 0.115E+01   -.585E-01 -.594E-01 -.314E-02
   0.514E+01 -.121E+02 0.866E+02   -.523E+01 0.123E+02 -.885E+02   0.121E+00 -.258E+00 0.199E+01   -.160E-02 -.872E-02 0.334E-02
   0.514E+01 0.121E+02 0.866E+02   -.523E+01 -.123E+02 -.885E+02   0.121E+00 0.258E+00 0.199E+01   -.160E-02 0.872E-02 0.334E-02
   0.645E+01 0.205E+01 -.209E+03   -.762E+01 -.147E+01 0.208E+03   0.124E+01 -.551E+00 0.712E+00   0.232E-02 -.103E-01 0.977E-02
   0.645E+01 -.205E+01 -.209E+03   -.762E+01 0.147E+01 0.208E+03   0.124E+01 0.551E+00 0.712E+00   0.232E-02 0.103E-01 0.977E-02
   0.387E+01 -.208E-13 -.206E+03   -.266E+01 -.152E-12 0.206E+03   -.118E+01 0.000E+00 0.378E-01   -.103E-02 -.497E-12 0.342E-02
   0.181E+02 -.375E-12 -.274E+03   -.181E+02 0.138E-12 0.271E+03   -.268E-01 0.000E+00 0.262E+01   -.537E-02 0.247E-12 0.179E-01
   0.531E+01 -.170E+02 -.168E+03   -.372E+01 0.164E+02 0.167E+03   -.189E+01 0.663E+00 0.596E+00   -.171E-02 -.658E-02 0.933E-02
   0.531E+01 0.170E+02 -.168E+03   -.372E+01 -.164E+02 0.167E+03   -.189E+01 -.663E+00 0.596E+00   -.171E-02 0.658E-02 0.933E-02
   0.538E+01 0.417E+02 -.318E+03   -.223E+01 -.415E+02 0.312E+03   -.304E+01 -.117E-01 0.667E+01   0.502E-03 -.136E-01 0.332E-01
   0.538E+01 -.417E+02 -.318E+03   -.223E+01 0.415E+02 0.312E+03   -.304E+01 0.117E-01 0.667E+01   0.502E-03 0.136E-01 0.332E-01
   0.142E+02 0.490E+01 -.380E+03   -.136E+02 -.247E+01 0.379E+03   -.413E+00 -.231E+01 0.985E+00   -.526E-02 -.265E-01 0.498E-01
   0.142E+02 -.490E+01 -.380E+03   -.136E+02 0.247E+01 0.379E+03   -.413E+00 0.231E+01 0.985E+00   -.526E-02 0.265E-01 0.498E-01
   0.308E+02 0.129E+01 0.723E+03   -.314E+02 -.222E+00 -.726E+03   0.619E+00 -.105E+01 0.342E+01   -.534E-02 0.297E-01 -.232E-01
   0.308E+02 -.129E+01 0.723E+03   -.314E+02 0.222E+00 -.726E+03   0.619E+00 0.105E+01 0.342E+01   -.534E-02 -.297E-01 -.232E-01
   -.343E+02 0.403E+02 0.677E+03   0.351E+02 -.390E+02 -.680E+03   -.571E+00 -.143E+01 0.383E+01   -.462E-02 0.110E-01 0.399E-01
   -.343E+02 -.403E+02 0.677E+03   0.351E+02 0.390E+02 -.680E+03   -.571E+00 0.143E+01 0.383E+01   -.462E-02 -.110E-01 0.399E-01
   0.127E+03 -.101E-11 -.273E+02   -.127E+03 0.170E-11 0.268E+02   0.309E+00 0.000E+00 0.389E+00   -.601E-02 0.734E-12 0.600E-01
   -.590E+01 -.337E-11 -.816E+03   0.583E+01 0.349E-12 0.816E+03   0.147E+00 0.000E+00 -.785E+00   0.209E-01 0.153E-11 0.182E-01
   -.702E+01 -.791E+02 -.223E+03   0.733E+01 0.791E+02 0.222E+03   -.268E+00 0.259E-01 0.125E+01   0.105E-01 -.164E-01 0.561E-01
   -.702E+01 0.791E+02 -.223E+03   0.733E+01 -.791E+02 0.222E+03   -.268E+00 -.259E-01 0.125E+01   0.105E-01 0.164E-01 0.561E-01
   0.400E+02 0.201E-11 0.173E+03   -.386E+02 -.158E-11 -.177E+03   -.151E+01 0.000E+00 0.425E+01   0.257E-01 -.776E-12 0.513E-01
   0.374E+02 -.150E-11 0.658E+03   -.379E+02 0.129E-11 -.659E+03   0.610E+00 0.000E+00 0.134E+01   -.776E-02 -.794E-12 0.279E-01
   -.181E+02 -.559E+02 0.288E+03   0.176E+02 0.558E+02 -.288E+03   0.527E+00 0.119E+00 0.777E+00   0.380E-02 0.199E-01 0.499E-01
   -.181E+02 0.559E+02 0.288E+03   0.176E+02 -.558E+02 -.288E+03   0.527E+00 -.119E+00 0.777E+00   0.380E-02 -.199E-01 0.499E-01
   0.645E+01 -.151E+03 -.886E+03   -.556E+01 0.172E+03 0.924E+03   -.945E+00 -.209E+02 -.381E+02   -.134E-01 -.445E-01 0.219E-01
   0.645E+01 0.151E+03 -.886E+03   -.556E+01 -.172E+03 0.924E+03   -.945E+00 0.209E+02 -.381E+02   -.134E-01 0.445E-01 0.219E-01
   -.476E+02 0.272E+03 -.576E+03   0.522E+02 -.307E+03 0.594E+03   -.480E+01 0.345E+02 -.188E+02   0.393E-02 -.167E-01 0.283E-01
   -.476E+02 -.272E+03 -.576E+03   0.522E+02 0.307E+03 0.594E+03   -.480E+01 -.345E+02 -.188E+02   0.393E-02 0.167E-01 0.283E-01
   0.226E+03 0.496E+02 -.208E+03   -.264E+03 -.508E+02 0.191E+03   0.382E+02 0.118E+01 0.170E+02   0.788E-02 -.125E-01 0.297E-01
   0.226E+03 -.496E+02 -.208E+03   -.264E+03 0.508E+02 0.191E+03   0.382E+02 -.118E+01 0.170E+02   0.788E-02 0.125E-01 0.297E-01
   -.322E+02 -.161E+03 -.634E+03   0.384E+02 0.183E+03 0.655E+03   -.626E+01 -.219E+02 -.212E+02   -.655E-03 -.144E-01 0.197E-01
   -.322E+02 0.161E+03 -.634E+03   0.384E+02 -.183E+03 0.655E+03   -.626E+01 0.219E+02 -.212E+02   -.655E-03 0.144E-01 0.197E-01
   -.943E+02 0.205E+03 -.483E+03   0.109E+03 -.241E+03 0.485E+03   -.147E+02 0.365E+02 -.151E+01   -.232E-01 -.176E-01 0.671E-01
   -.943E+02 -.205E+03 -.483E+03   0.109E+03 0.241E+03 0.485E+03   -.147E+02 -.365E+02 -.151E+01   -.232E-01 0.176E-01 0.671E-01
   0.255E+03 0.973E+01 -.190E+03   -.295E+03 -.126E+02 0.166E+03   0.407E+02 0.284E+01 0.244E+02   0.690E-02 -.221E-01 0.512E-01
   0.255E+03 -.973E+01 -.190E+03   -.295E+03 0.126E+02 0.166E+03   0.407E+02 -.284E+01 0.244E+02   0.690E-02 0.221E-01 0.512E-01
   -.152E+03 -.397E+02 0.788E+02   0.180E+03 0.489E+02 -.123E+03   -.279E+02 -.935E+01 0.444E+02   0.456E-02 -.561E-02 0.447E-01
   -.152E+03 0.397E+02 0.788E+02   0.180E+03 -.489E+02 -.123E+03   -.279E+02 0.935E+01 0.444E+02   0.456E-02 0.561E-02 0.447E-01
   -.179E+03 -.671E+02 -.370E+02   0.208E+03 0.811E+02 0.229E-01   -.291E+02 -.140E+02 0.369E+02   -.135E-01 -.239E-01 0.438E-01
   -.179E+03 0.671E+02 -.370E+02   0.208E+03 -.811E+02 0.229E-01   -.291E+02 0.140E+02 0.369E+02   -.135E-01 0.239E-01 0.438E-01
   0.103E+03 0.106E-11 -.541E+03   -.778E+02 0.529E-12 0.553E+03   -.254E+02 0.000E+00 -.120E+02   0.217E-01 0.747E-12 0.107E+00
   0.336E+02 0.614E+02 -.110E+01   -.282E+02 -.233E+02 0.159E+02   -.550E+01 -.381E+02 -.149E+02   0.150E-01 -.120E-01 0.211E-01
   0.336E+02 -.614E+02 -.110E+01   -.282E+02 0.233E+02 0.159E+02   -.550E+01 0.381E+02 -.149E+02   0.150E-01 0.120E-01 0.211E-01
   -.965E+02 -.515E+02 -.743E+03   0.110E+03 0.406E+02 0.773E+03   -.137E+02 0.110E+02 -.304E+02   -.714E-02 -.132E-01 0.161E-01
   -.965E+02 0.515E+02 -.743E+03   0.110E+03 -.406E+02 0.773E+03   -.137E+02 -.110E+02 -.304E+02   -.714E-02 0.132E-01 0.161E-01
   -.889E+02 0.270E+02 -.673E+03   0.795E+02 0.714E+01 0.686E+03   0.945E+01 -.341E+02 -.127E+02   -.813E-02 -.128E-01 0.295E-01
   -.889E+02 -.270E+02 -.673E+03   0.795E+02 -.714E+01 0.686E+03   0.945E+01 0.341E+02 -.127E+02   -.813E-02 0.128E-01 0.295E-01
   -.303E+02 0.244E+02 0.133E+03   0.240E+02 -.125E+02 -.170E+03   0.635E+01 -.118E+02 0.377E+02   -.161E-02 -.173E-01 0.271E-01
   -.303E+02 -.244E+02 0.133E+03   0.240E+02 0.125E+02 -.170E+03   0.635E+01 0.118E+02 0.377E+02   -.161E-02 0.173E-01 0.271E-01
   -.186E+02 0.722E-12 0.486E+03   0.521E+01 0.181E-11 -.529E+03   0.135E+02 0.000E+00 0.421E+02   -.284E-01 0.815E-12 0.220E-01
   -.839E+02 -.255E+03 0.855E+03   0.928E+02 0.299E+03 -.873E+03   -.888E+01 -.440E+02 0.182E+02   0.271E-01 0.743E-01 -.166E-01
   -.839E+02 0.255E+03 0.855E+03   0.928E+02 -.299E+03 -.873E+03   -.888E+01 0.440E+02 0.182E+02   0.271E-01 -.743E-01 -.166E-01
   -.398E+01 0.318E+03 0.709E+03   0.814E+01 -.362E+03 -.711E+03   -.418E+01 0.432E+02 0.221E+01   -.525E-02 0.572E-01 -.270E-01
   -.398E+01 -.318E+03 0.709E+03   0.814E+01 0.362E+03 -.711E+03   -.418E+01 -.432E+02 0.221E+01   -.525E-02 -.572E-01 -.270E-01
   -.185E+03 -.104E+03 0.994E+03   0.219E+03 0.120E+03 -.103E+04   -.336E+02 -.158E+02 0.316E+02   -.351E-01 0.103E-01 -.478E-02
   -.185E+03 0.104E+03 0.994E+03   0.219E+03 -.120E+03 -.103E+04   -.336E+02 0.158E+02 0.316E+02   -.351E-01 -.103E-01 -.478E-02
   0.281E+03 -.338E+02 0.877E+03   -.327E+03 0.411E+02 -.896E+03   0.452E+02 -.712E+01 0.192E+02   0.417E-01 0.964E-02 -.404E-02
   0.281E+03 0.338E+02 0.877E+03   -.327E+03 -.411E+02 -.896E+03   0.452E+02 0.712E+01 0.192E+02   0.417E-01 -.964E-02 -.404E-02
   0.231E+02 0.160E+03 0.983E+03   -.338E+02 -.188E+03 -.102E+04   0.107E+02 0.273E+02 0.367E+02   -.206E-01 -.225E-01 -.553E-01
   0.231E+02 -.160E+03 0.983E+03   -.338E+02 0.188E+03 -.102E+04   0.107E+02 -.273E+02 0.367E+02   -.206E-01 0.225E-01 -.553E-01
   -.220E+03 0.176E+03 0.527E+03   0.254E+03 -.194E+03 -.512E+03   -.337E+02 0.179E+02 -.151E+02   0.567E-01 -.249E-02 0.473E-01
   -.220E+03 -.176E+03 0.527E+03   0.254E+03 0.194E+03 -.512E+03   -.337E+02 -.179E+02 -.151E+02   0.567E-01 0.249E-02 0.473E-01
   -.367E+01 -.173E+03 0.250E+03   0.803E+01 0.194E+03 -.218E+03   -.439E+01 -.213E+02 -.326E+02   0.233E-03 0.912E-02 -.798E-02
   -.367E+01 0.173E+03 0.250E+03   0.803E+01 -.194E+03 -.218E+03   -.439E+01 0.213E+02 -.326E+02   0.233E-03 -.912E-02 -.798E-02
   0.140E+03 0.648E+02 0.321E+03   -.162E+03 -.648E+02 -.294E+03   0.218E+02 -.347E-01 -.271E+02   -.615E-01 0.268E-01 0.686E-01
   0.140E+03 -.648E+02 0.321E+03   -.162E+03 0.648E+02 -.294E+03   0.218E+02 0.347E-01 -.271E+02   -.615E-01 -.268E-01 0.686E-01
   0.787E+01 0.203E-11 -.806E+03   -.286E+02 0.281E-12 0.779E+03   0.208E+02 0.000E+00 0.270E+02   -.672E-01 0.878E-12 0.143E-01
   0.423E+02 -.146E-11 -.822E+03   -.158E+02 -.296E-12 0.815E+03   -.264E+02 0.000E+00 0.734E+01   -.213E-01 -.165E-11 0.147E-01
   -.528E+02 -.577E-12 -.833E+03   0.289E+02 -.233E-12 0.803E+03   0.236E+02 0.000E+00 0.293E+02   -.528E-02 -.148E-11 -.111E-02
   -.119E+02 0.542E+02 0.261E+03   0.689E+01 -.317E+02 -.236E+03   0.486E+01 -.225E+02 -.253E+02   -.175E-01 -.126E-03 0.137E-01
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 -----------------------------------------------------------------------------------------------
   0.555E+02 -.122E-10 -.218E+03   -.583E-12 0.187E-12 0.389E-11   -.553E+02 0.000E+00 0.216E+03   -.211E+00 0.500E-12 0.220E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.21395      8.02780      1.38356         0.084101      0.000000      0.023744
      4.63357      8.02780      5.50123        -0.057810      0.000000     -0.018535
      5.36850     13.08749      4.10859        -0.047039     -0.001700      0.104848
      5.36850      2.96811      4.10859        -0.047039      0.001700      0.104848
      1.04987      0.00000      5.09183         0.016603      0.000000      0.068541
      2.61817      0.00000      0.14521        -0.082684      0.000000      0.020034
      2.81543      5.55610      1.26742         0.014780     -0.049906      0.044643
      2.81543     10.49950      1.26742         0.014780      0.049906      0.044643
      9.44540     11.95890      2.93659         0.046479     -0.063771      0.132550
      9.44540      4.09670      2.93659         0.046479      0.063771      0.132550
      1.20993     11.90839      8.62015         0.030057     -0.016209     -0.006841
      1.20993      4.14721      8.62015         0.030057      0.016209     -0.006841
      7.80191      0.00000      8.98683         0.053941      0.000000     -0.213301
      3.24511      8.02780      9.22924        -0.003556      0.000000     -0.111411
      5.60470     12.39332      8.18290        -0.260767      0.076532     -0.028496
      5.60470      3.66228      8.18290        -0.260767     -0.076532     -0.028496
      8.42785     13.28158      7.27334         0.075583      0.190145     -0.065690
      8.42785      2.77402      7.27334         0.075583     -0.190145     -0.065690
      3.53166     10.79573      7.68357         0.115847      0.039401      0.002944
      3.53166      5.25987      7.68357         0.115847     -0.039401      0.002944
      9.21559      5.43474      0.63205         0.005312      0.054468     -0.167605
      9.21559     10.62086      0.63205         0.005312     -0.054468     -0.167605
      4.66682      2.82803      0.89462         0.242929     -0.095822      0.078163
      4.66682     13.22757      0.89462         0.242929      0.095822      0.078163
      1.40754      8.02780      5.36301        -0.028595      0.000000      0.036034
      8.17002      8.02780      9.99622         0.077929      0.000000     -0.146673
      3.29291     14.21160      6.65750         0.065755     -0.057890      0.059999
      3.29291      1.84400      6.65750         0.065755      0.057890      0.059999
      6.89674      0.00000      4.80950        -0.002109      0.000000     -0.015270
      0.01136      0.00000      2.21633         0.048395      0.000000     -0.040101
      5.47221      6.06900      3.47812         0.028364     -0.021555      0.003402
      5.47221      9.98660      3.47812         0.028364      0.021555      0.003402
      3.56796     11.59329      8.97545        -0.054381     -0.034518     -0.160175
      3.56796      4.46231      8.97545        -0.054381      0.034518     -0.160175
      8.92768     12.08396      8.04709        -0.140883     -0.002507     -0.099834
      8.92768      3.97164      8.04709        -0.140883      0.002507     -0.099834
      6.97389     13.10696      7.01510         0.139224     -0.035914     -0.069515
      6.97389      2.94864      7.01510         0.139224      0.035914     -0.069515
      8.56908     14.45608      8.25460        -0.062571      0.145708      0.135223
      8.56908      1.59952      8.25460        -0.062571     -0.145708      0.135223
      3.93453      9.38250      7.98169        -0.021889      0.057069      0.064851
      3.93453      6.67310      7.98169        -0.021889     -0.057069      0.064851
      2.14852     10.86965      7.16291        -0.023604     -0.059043      0.006704
      2.14852      5.18595      7.16291        -0.023604      0.059043      0.006704
      9.21069     13.56611      6.09936         0.029191     -0.089893     -0.024525
      9.21069      2.48949      6.09936         0.029191      0.089893     -0.024525
      4.55390     11.34317      6.77593         0.078723     -0.015517     -0.098921
      4.55390      4.71243      6.77593         0.078723      0.015517     -0.098921
      1.42187      8.02780      8.39247        -0.159350      0.000000      0.177248
      8.19174     10.93189      4.43891        -0.016833     -0.008550     -0.076464
      8.19174      5.12371      4.43891        -0.016833      0.008550     -0.076464
      1.53866     13.86404      8.92963        -0.049290      0.032440      0.020521
      1.53866      2.19156      8.92963        -0.049290     -0.032440      0.020521
      6.34493     10.65250      9.07232        -0.013551      0.048106     -0.054854
      6.34493      5.40310      9.07232        -0.013551     -0.048106     -0.054854
      1.40236     10.99585      4.11781         0.074014      0.023587      0.019758
      1.40236      5.05975      4.11781         0.074014     -0.023587      0.019758
      3.03728      8.02780      2.35787         0.066272      0.000000     -0.010893
      4.83908      4.20378      0.40005         0.107703     -0.082969     -0.038331
      4.83908     11.85182      0.40005         0.107703      0.082969     -0.038331
      9.39292      3.95691      0.89922        -0.006672     -0.197864      0.021114
      9.39292     12.09869      0.89922        -0.006672      0.197864      0.021114
      0.69024      5.90227     -0.25034        -0.066677      0.157537     -0.120418
      0.69024     10.15333     -0.25034        -0.066677     -0.157537     -0.120418
      7.87433      5.73570      0.12277         0.062384      0.129174     -0.060125
      7.87433     10.31990      0.12277         0.062384     -0.129174     -0.060125
      4.24418      1.92018     -0.18410         0.010317     -0.020365      0.001312
      4.24418     14.13542     -0.18410         0.010317      0.020365      0.001312
      5.91121      2.32090      1.56161        -0.126719      0.099586     -0.203277
      5.91121     13.73470      1.56161        -0.126719     -0.099586     -0.203277
      9.38680      6.03530      2.04184        -0.009242      0.006743      0.014948
      9.38680     10.02030      2.04184        -0.009242     -0.006743      0.014948
      3.60942      2.83169      2.00334        -0.033677      0.058092      0.082128
      3.60942     13.22391      2.00334        -0.033677     -0.058092      0.082128
      4.96939      8.02780     10.45521         0.016871      0.000000      0.043388
      6.23371      0.00000     10.12856         0.144506      0.000000      0.165902
     -0.47010      0.00000     10.59850        -0.281189      0.000000     -0.223507
      1.33737      2.61801      3.05966        -0.159406     -0.053677      0.192994
      1.33737     13.43759      3.05966        -0.159406      0.053677      0.192994
      5.90139     13.45598      9.86278        -0.010556     -0.011024      0.024492
      5.90139      2.59962      9.86278        -0.010556      0.011024      0.024492
      0.78701     10.60341     10.12483         0.013642     -0.051929     -0.028848
      0.78701      5.45219     10.12483         0.013642      0.051929     -0.028848
      8.03047      2.56635      3.01460         0.101603      0.192451      0.109147
      8.03047     13.48925      3.01460         0.101603     -0.192451      0.109147
      5.58602      0.00000      7.50424         0.156422      0.000000      0.053776
      1.37824      8.02780      7.37412        -0.085559      0.000000     -0.059377
      0.51074      8.02780      8.76757         0.037948      0.000000     -0.129315
      7.32361     10.62024      4.03577         0.002075      0.068574      0.077449
      7.32361      5.43536      4.03577         0.002075     -0.068574      0.077449
      8.70654     10.10462      4.49325         0.017631      0.027321     -0.000469
      8.70654      5.95098      4.49325         0.017631     -0.027321     -0.000469
      2.19230     14.10557      8.16072         0.013727      0.051061      0.098968
      2.19230      1.95003      8.16072         0.013727     -0.051061      0.098968
      0.67025     14.28320      8.68403         0.035621      0.009820      0.064173
      0.67025      1.77240      8.68403         0.035621     -0.009820      0.064173
      7.25519     10.30694      8.98514        -0.003951      0.087173     -0.042212
      7.25519      5.74866      8.98514        -0.003951     -0.087173     -0.042212
      5.75353      9.88071      8.94004         0.027022      0.134832      0.025468
      5.75353      6.17489      8.94004         0.027022     -0.134832      0.025468
      1.38839     10.05466      4.41082        -0.027869      0.009342      0.030659
      1.38839      6.00094      4.41082        -0.027869     -0.009342      0.030659
      1.70627     11.51250      4.88519         0.056142     -0.002146     -0.049180
      1.70627      4.54310      4.88519         0.056142      0.002146     -0.049180
      2.47910      8.02780      3.15843        -0.099264      0.000000      0.046809
      3.96311      8.02780      2.67943        -0.029248      0.000000      0.057225
      4.80531      8.02780     11.41865        -0.005645      0.000000     -0.029825
      5.96846      8.02780     10.34186        -0.015353      0.000000     -0.045410
      5.38672      0.00000      8.45832        -0.068403      0.000000      0.163341
     -0.71617      0.00000     11.53180        -0.063538      0.000000      0.232713
      5.36416      0.00000     10.54760        -0.035622      0.000000      0.125456
      0.49491      0.00000     10.53736         0.316790      0.000000     -0.047981
      2.19015      2.69100      2.49642         0.034784      0.153709      0.202415
      2.19015     13.36460      2.49642         0.034784     -0.153709      0.202415
      0.94346      1.76052      2.77724        -0.093066     -0.067699     -0.189944
      0.94346     14.29508      2.77724        -0.093066      0.067699     -0.189944
      5.77087     13.04998     10.73196        -0.022977     -0.150951      0.037202
      5.77087      3.00562     10.73196        -0.022977      0.150951      0.037202
      6.11488     14.43052     10.00638        -0.093730     -0.012274     -0.087208
      6.11488      1.62508     10.00638        -0.093730      0.012274     -0.087208
     -0.00260     10.00805     10.09391         0.027786      0.003339      0.008696
     -0.00260      6.04755     10.09391         0.027786     -0.003339      0.008696
      1.52508     10.00700     10.39701        -0.020289      0.024249      0.114338
      1.52508      6.04860     10.39701        -0.020289     -0.024249      0.114338
      8.43850      1.68576      2.83854        -0.006207     -0.015654     -0.002913
      8.43850     14.36984      2.83854        -0.006207      0.015654     -0.002913
      7.35880      2.63428      2.27173        -0.219267     -0.000418     -0.167764
      7.35880     13.42132      2.27173        -0.219267      0.000418     -0.167764
      6.45380      0.00000      6.04232         0.095667      0.000000     -0.047546
      4.69269      0.00000      7.06479         0.171322      0.000000      0.053936
 -----------------------------------------------------------------------------------
    total drift:                               -0.022702     -0.000000     -0.006517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.2583178729 eV

  energy  without entropy=     -668.2072230781  energy(sigma->0) =     -668.23277048
 
 d Force = 0.7667473E-01[ 0.453E-01, 0.108E+00]  d Energy = 0.7673171E-01-0.570E-04
 d Force =-0.2358202E+02[-0.230E+02,-0.241E+02]  d Ewald  =-0.2358242E+02 0.407E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.076732  1 .order   -0.076675   -0.108053   -0.045297
  (g-gl).g = 0.295E+00      g.g   = 0.292E+00  gl.gl    = 0.338E+00
 g(Force)  = 0.292E+00   g(Stress)= 0.000E+00 ortho     =-0.131E-02
 gamma     =   0.87266
 trial     =   0.37211
 opt step  =   0.64069  (harmonic =   0.64069) maximal distance =0.05889641
 next E    =  -668.274608   (d E  =  -0.09302)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3675537E-01  (-0.2606359E+01)
 number of electron     560.0000038 magnetization 
 augmentation part       34.6936676 magnetization 

  free energy =  -0.659999558269E+03  energy without entropy=  -0.659950105715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1132832E+00  (-0.1229760E+00)
 number of electron     560.0000037 magnetization 
 augmentation part       34.4882989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3032
  0.3032

  free energy =  -0.660112841468E+03  energy without entropy=  -0.660036458040E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2277100E-01  (-0.1140074E+00)
 number of electron     560.0000038 magnetization 
 augmentation part       34.7794304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5078
  0.8753  0.1402

  free energy =  -0.660090070464E+03  energy without entropy=  -0.660060339496E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3158301E-01  (-0.1306095E-01)
 number of electron     560.0000038 magnetization 
 augmentation part       34.6530885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3825
  0.8565  0.1454  0.1454

  free energy =  -0.660058487457E+03  energy without entropy=  -0.660009593355E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4715613E-02  (-0.7872243E-02)
 number of electron     560.0000038 magnetization 
 augmentation part       34.6796765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5910
  1.0660  1.0660  0.1416  0.0905

  free energy =  -0.660053771843E+03  energy without entropy=  -0.660003126397E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.3810758E-03  (-0.1038062E-02)
 number of electron     560.0000038 magnetization 
 augmentation part       34.6618524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7500
  1.6273  1.2014  0.6856  0.1420  0.0938

  free energy =  -0.660053390767E+03  energy without entropy=  -0.660001958933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8184545E-03  (-0.7718463E-03)
 number of electron     560.0000038 magnetization 
 augmentation part       34.6618524 magnetization 

  free energy =  -0.660052572313E+03  energy without entropy=  -0.660001006783E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.5024       2 -39.1465       3 -38.3543       4 -38.3543       5 -39.3608
       6 -37.8961       7 -37.2605       8 -37.2605       9 -41.8062      10 -41.8062
      11 -44.6274      12 -44.6274      13 -45.0031      14 -44.8302      15 -44.7303
      16 -44.7303      17 -99.6286      18 -99.6286      19-100.1784      20-100.1784
      21 -96.1450      22 -96.1450      23 -96.2126      24 -96.2126      25 -97.1785
      26 -98.4570      27 -97.2187      28 -97.2187      29 -98.4389      30 -96.6111
      31 -95.9940      32 -95.9940      33 -79.7265      34 -79.7265      35 -79.3628
      36 -79.3628      37 -79.4057      38 -79.4057      39 -79.5475      40 -79.5475
      41 -79.9966      42 -79.9966      43 -79.8452      44 -79.8452      45 -78.7040
      46 -78.7040      47 -79.6053      48 -79.6053      49 -80.0532      50 -78.0736
      51 -78.0736      52 -79.7962      53 -79.7962      54 -80.7231      55 -80.7231
      56 -78.5807      57 -78.5807      58 -77.8394      59 -75.7684      60 -75.7684
      61 -76.0526      62 -76.0526      63 -75.7698      64 -75.7698      65 -75.7880
      66 -75.7880      67 -75.8554      68 -75.8554      69 -75.9907      70 -75.9907
      71 -75.9221      72 -75.9221      73 -76.0260      74 -76.0260      75 -81.1248
      76 -79.8117      77 -81.6351      78 -77.4368      79 -77.4368      80 -80.9185
      81 -80.9185      82 -81.0314      83 -81.0314      84 -77.6293      85 -77.6293
      86 -79.3893      87 -42.6002      88 -43.7019      89 -41.1117      90 -41.1117
      91 -42.1058      92 -42.1058      93 -42.3179      94 -42.3179      95 -43.3538
      96 -43.3538      97 -44.3379      98 -44.3379      99 -44.3274     100 -44.3274
     101 -42.0705     102 -42.0705     103 -42.4633     104 -42.4633     105 -41.8544
     106 -41.6251     107 -44.8273     108 -44.0899     109 -43.5194     110 -45.6397
     111 -44.6914     112 -45.4589     113 -40.1428     114 -40.1428     115 -41.3023
     116 -41.3023     117 -44.9959     118 -44.9959     119 -43.8994     120 -43.8994
     121 -44.2723     122 -44.2723     123 -44.4801     124 -44.4801     125 -41.3473
     126 -41.3473     127 -40.5993     128 -40.5993     129 -41.7929     130 -42.5941
 
 
 
 E-fermi :  -2.0848     XC(G=0):  -4.1871     alpha+bet : -3.1975

 Fermi energy:        -2.0847803487

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0593      2.00000
      2     -31.8789      2.00000
      3     -31.0723      2.00000
      4     -31.0723      2.00000
      5     -30.6148      2.00000
      6     -30.2148      2.00000
      7     -30.0003      2.00000
      8     -29.9989      2.00000
      9     -28.7142      2.00000
     10     -28.7049      2.00000
     11     -28.0001      2.00000
     12     -27.9958      2.00000
     13     -26.3699      2.00000
     14     -25.6454      2.00000
     15     -25.6230      2.00000
     16     -25.5656      2.00000
     17     -25.5590      2.00000
     18     -25.5531      2.00000
     19     -25.3685      2.00000
     20     -25.3584      2.00000
     21     -24.7307      2.00000
     22     -24.7129      2.00000
     23     -24.6598      2.00000
     24     -24.6588      2.00000
     25     -24.5849      2.00000
     26     -24.5747      2.00000
     27     -24.5737      2.00000
     28     -24.4426      2.00000
     29     -24.4333      2.00000
     30     -24.4059      2.00000
     31     -24.3984      2.00000
     32     -24.2241      2.00000
     33     -24.1627      2.00000
     34     -24.1619      2.00000
     35     -23.9588      2.00000
     36     -23.9565      2.00000
     37     -23.8064      2.00000
     38     -23.8028      2.00000
     39     -23.7545      2.00000
     40     -23.6991      2.00000
     41     -23.6677      2.00000
     42     -23.2754      2.00000
     43     -23.2733      2.00000
     44     -22.7196      2.00000
     45     -22.7193      2.00000
     46     -22.5817      2.00000
     47     -22.3610      2.00000
     48     -22.3522      2.00000
     49     -22.0756      2.00000
     50     -22.0706      2.00000
     51     -20.6368      2.00000
     52     -20.6351      2.00000
     53     -20.5013      2.00000
     54     -20.4984      2.00000
     55     -20.4943      2.00000
     56     -20.4920      2.00000
     57     -20.4417      2.00000
     58     -20.4412      2.00000
     59     -20.1826      2.00000
     60     -20.1820      2.00000
     61     -20.1267      2.00000
     62     -20.1223      2.00000
     63     -18.5385      2.00000
     64     -17.8907      2.00000
     65     -16.8855      2.00000
     66     -16.7803      2.00000
     67     -16.7395      2.00000
     68     -16.3289      2.00000
     69     -15.8354      2.00000
     70     -15.7637      2.00000
     71     -15.5816      2.00000
     72     -15.5099      2.00000
     73     -15.4444      2.00000
     74     -15.4371      2.00000
     75     -15.1661      2.00000
     76     -15.1649      2.00000
     77     -14.5991      2.00000
     78     -14.5945      2.00000
     79     -14.5628      2.00000
     80     -14.5577      2.00000
     81     -14.5447      2.00000
     82     -14.5391      2.00000
     83     -14.3734      2.00000
     84     -14.3445      2.00000
     85     -14.2002      2.00000
     86     -14.0880      2.00000
     87     -14.0818      2.00000
     88     -14.0811      2.00000
     89     -14.0530      2.00000
     90     -13.9260      2.00000
     91     -13.7659      2.00000
     92     -13.7186      2.00000
     93     -13.7115      2.00000
     94     -13.6402      2.00000
     95     -13.6014      2.00000
     96     -13.5978      2.00000
     97     -13.5331      2.00000
     98     -13.5274      2.00000
     99     -13.5050      2.00000
    100     -13.4569      2.00000
    101     -13.4548      2.00000
    102     -13.3837      2.00000
    103     -13.2693      2.00000
    104     -13.2342      2.00000
    105     -13.1910      2.00000
    106     -13.1575      2.00000
    107     -12.5680      2.00000
    108     -12.3448      2.00000
    109     -12.2265      2.00000
    110     -12.2051      2.00000
    111     -12.1060      2.00000
    112     -12.0094      2.00000
    113     -11.7753      2.00000
    114     -11.6771      2.00000
    115     -11.6644      2.00000
    116     -11.5855      2.00000
    117     -11.5412      2.00000
    118     -11.4919      2.00000
    119     -11.4821      2.00000
    120     -11.3719      2.00000
    121     -11.3513      2.00000
    122     -11.1810      2.00000
    123     -11.1013      2.00000
    124     -11.0788      2.00000
    125     -11.0090      2.00000
    126     -10.9800      2.00000
    127     -10.8721      2.00000
    128     -10.8537      2.00000
    129     -10.7329      2.00000
    130     -10.6194      2.00000
    131     -10.5965      2.00000
    132     -10.4662      2.00000
    133     -10.4302      2.00000
    134     -10.4163      2.00000
    135     -10.3730      2.00000
    136     -10.3352      2.00000
    137     -10.1902      2.00000
    138     -10.0777      2.00000
    139     -10.0343      2.00000
    140      -9.9954      2.00000
    141      -9.9771      2.00000
    142      -9.9305      2.00000
    143      -9.9059      2.00000
    144      -9.8502      2.00000
    145      -9.5681      2.00000
    146      -9.4170      2.00000
    147      -9.3848      2.00000
    148      -9.3776      2.00000
    149      -9.1598      2.00000
    150      -9.1580      2.00000
    151      -8.7797      2.00000
    152      -8.7254      2.00000
    153      -8.5932      2.00000
    154      -8.5516      2.00000
    155      -8.4340      2.00000
    156      -8.4322      2.00000
    157      -8.3923      2.00000
    158      -8.3530      2.00000
    159      -8.3356      2.00000
    160      -8.2599      2.00000
    161      -8.2112      2.00000
    162      -8.1852      2.00000
    163      -8.0975      2.00000
    164      -8.0534      2.00000
    165      -8.0435      2.00000
    166      -8.0215      2.00000
    167      -8.0181      2.00000
    168      -7.9572      2.00000
    169      -7.9162      2.00000
    170      -7.9025      2.00000
    171      -7.8968      2.00000
    172      -7.8954      2.00000
    173      -7.8641      2.00000
    174      -7.8157      2.00000
    175      -7.8064      2.00000
    176      -7.6998      2.00000
    177      -7.6745      2.00000
    178      -7.6463      2.00000
    179      -7.6224      2.00000
    180      -7.5777      2.00000
    181      -7.5678      2.00000
    182      -7.5025      2.00000
    183      -7.4988      2.00000
    184      -7.4417      2.00000
    185      -7.4288      2.00000
    186      -7.4240      2.00000
    187      -7.3944      2.00000
    188      -7.3253      2.00000
    189      -7.3075      2.00000
    190      -7.2875      2.00000
    191      -7.2873      2.00000
    192      -7.2452      2.00000
    193      -7.2276      2.00000
    194      -7.2149      2.00000
    195      -7.0762      2.00000
    196      -6.9896      2.00000
    197      -6.9878      2.00000
    198      -6.8680      2.00000
    199      -6.8303      2.00000
    200      -6.7995      2.00000
    201      -6.7974      2.00000
    202      -6.6115      2.00000
    203      -6.5777      2.00000
    204      -6.4809      2.00000
    205      -6.4676      2.00000
    206      -6.4129      2.00000
    207      -6.3841      2.00000
    208      -6.3312      2.00000
    209      -6.2509      2.00000
    210      -6.2493      2.00000
    211      -6.2034      2.00000
    212      -6.1518      2.00000
    213      -6.0604      2.00000
    214      -5.9581      2.00000
    215      -5.9130      2.00000
    216      -5.7831      2.00000
    217      -5.7519      2.00000
    218      -5.7117      2.00000
    219      -5.6596      2.00000
    220      -5.6136      2.00000
    221      -5.6088      2.00000
    222      -5.4705      2.00000
    223      -5.4595      2.00000
    224      -5.4170      2.00000
    225      -5.3505      2.00000
    226      -5.2306      2.00000
    227      -5.1551      2.00000
    228      -5.1291      2.00000
    229      -5.1110      2.00000
    230      -5.0793      2.00000
    231      -5.0650      2.00000
    232      -4.9511      2.00000
    233      -4.9227      2.00000
    234      -4.8786      2.00000
    235      -4.8455      2.00000
    236      -4.8083      2.00000
    237      -4.7924      2.00000
    238      -4.7525      2.00000
    239      -4.7328      2.00000
    240      -4.6861      2.00000
    241      -4.5354      2.00000
    242      -4.5342      2.00000
    243      -4.5097      2.00000
    244      -4.4598      2.00000
    245      -4.4181      2.00000
    246      -4.3792      2.00000
    247      -4.3410      2.00000
    248      -4.3040      2.00000
    249      -4.3019      2.00000
    250      -4.2816      2.00000
    251      -4.2795      2.00000
    252      -4.2479      2.00000
    253      -4.1805      2.00000
    254      -4.1618      2.00000
    255      -4.1448      2.00000
    256      -4.0959      2.00000
    257      -4.0770      2.00000
    258      -4.0244      2.00000
    259      -3.9781      2.00000
    260      -3.9552      2.00000
    261      -3.9293      2.00000
    262      -3.8961      2.00000
    263      -3.8190      2.00000
    264      -3.7980      2.00000
    265      -3.7374      2.00000
    266      -3.7026      2.00000
    267      -3.6504      2.00000
    268      -3.5512      2.00000
    269      -2.5375      2.00000
    270      -2.4849      2.00000
    271      -2.3748      2.00000
    272      -2.3591      2.00000
    273      -2.2847      2.00000
    274      -2.2704      2.00000
    275      -2.2001      1.99889
    276      -2.1866      1.99601
    277      -2.1711      1.98533
    278      -2.1489      1.93005
    279      -2.1317      1.81539
    280      -2.1132      1.57912
    281      -2.1090      1.50585
    282      -1.0315      0.00000
    283      -0.3497      0.00000
    284      -0.0147      0.00000
    285       0.2591      0.00000
    286       0.3990      0.00000
    287       0.4270      0.00000
    288       0.7412      0.00000
    289       1.0159      0.00000
    290       1.1337      0.00000
    291       1.2122      0.00000
    292       1.4473      0.00000
    293       1.5888      0.00000
    294       1.5948      0.00000
    295       1.8218      0.00000
    296       1.9279      0.00000
    297       1.9596      0.00000
    298       2.1094      0.00000
    299       2.1416      0.00000
    300       2.2051      0.00000
    301       2.2663      0.00000
    302       2.3325      0.00000
    303       2.3980      0.00000
    304       2.4141      0.00000
    305       2.4683      0.00000
    306       2.5516      0.00000
    307       2.5724      0.00000
    308       2.6353      0.00000
    309       2.6604      0.00000
    310       2.7263      0.00000
    311       2.7955      0.00000
    312       2.8073      0.00000
    313       2.8374      0.00000
    314       2.9231      0.00000
    315       2.9521      0.00000
    316       2.9824      0.00000
    317       3.0646      0.00000
    318       3.1357      0.00000
    319       3.1524      0.00000
    320       3.1648      0.00000
    321       3.2200      0.00000
    322       3.2659      0.00000
    323       3.3194      0.00000
    324       3.3324      0.00000
    325       3.3887      0.00000
    326       3.4326      0.00000
    327       3.4389      0.00000
    328       3.4721      0.00000
    329       3.5491      0.00000
    330       3.5836      0.00000
    331       3.6003      0.00000
    332       3.6350      0.00000
    333       3.7059      0.00000
    334       3.7179      0.00000
    335       3.7657      0.00000
    336       3.8266      0.00000
    337       3.8343      0.00000
    338       3.8380      0.00000
    339       3.9081      0.00000
    340       3.9106      0.00000
    341       3.9220      0.00000
    342       3.9291      0.00000
    343       3.9609      0.00000
    344       3.9860      0.00000
    345       4.0088      0.00000
    346       4.0771      0.00000
    347       4.1029      0.00000
    348       4.1673      0.00000
    349       4.2000      0.00000
    350       4.2141      0.00000
    351       4.2357      0.00000
    352       4.2952      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0593      2.00000
      2     -31.8789      2.00000
      3     -31.0723      2.00000
      4     -31.0723      2.00000
      5     -30.6148      2.00000
      6     -30.2148      2.00000
      7     -30.0003      2.00000
      8     -29.9989      2.00000
      9     -28.7141      2.00000
     10     -28.7049      2.00000
     11     -28.0002      2.00000
     12     -27.9959      2.00000
     13     -26.3699      2.00000
     14     -25.6454      2.00000
     15     -25.6229      2.00000
     16     -25.5660      2.00000
     17     -25.5597      2.00000
     18     -25.5527      2.00000
     19     -25.3681      2.00000
     20     -25.3580      2.00000
     21     -24.7300      2.00000
     22     -24.7120      2.00000
     23     -24.6599      2.00000
     24     -24.6589      2.00000
     25     -24.5853      2.00000
     26     -24.5744      2.00000
     27     -24.5735      2.00000
     28     -24.4469      2.00000
     29     -24.4353      2.00000
     30     -24.4030      2.00000
     31     -24.3938      2.00000
     32     -24.2243      2.00000
     33     -24.1643      2.00000
     34     -24.1635      2.00000
     35     -23.9583      2.00000
     36     -23.9560      2.00000
     37     -23.8066      2.00000
     38     -23.8029      2.00000
     39     -23.7542      2.00000
     40     -23.6991      2.00000
     41     -23.6676      2.00000
     42     -23.2755      2.00000
     43     -23.2733      2.00000
     44     -22.7197      2.00000
     45     -22.7193      2.00000
     46     -22.5816      2.00000
     47     -22.3708      2.00000
     48     -22.3617      2.00000
     49     -22.0638      2.00000
     50     -22.0591      2.00000
     51     -20.6369      2.00000
     52     -20.6352      2.00000
     53     -20.4995      2.00000
     54     -20.4964      2.00000
     55     -20.4927      2.00000
     56     -20.4903      2.00000
     57     -20.4429      2.00000
     58     -20.4425      2.00000
     59     -20.1881      2.00000
     60     -20.1871      2.00000
     61     -20.1268      2.00000
     62     -20.1223      2.00000
     63     -18.5386      2.00000
     64     -17.8905      2.00000
     65     -16.8860      2.00000
     66     -16.7805      2.00000
     67     -16.7395      2.00000
     68     -16.3281      2.00000
     69     -15.8356      2.00000
     70     -15.7636      2.00000
     71     -15.5815      2.00000
     72     -15.5104      2.00000
     73     -15.4447      2.00000
     74     -15.4373      2.00000
     75     -15.1656      2.00000
     76     -15.1649      2.00000
     77     -14.5981      2.00000
     78     -14.5944      2.00000
     79     -14.5606      2.00000
     80     -14.5567      2.00000
     81     -14.5444      2.00000
     82     -14.5387      2.00000
     83     -14.3613      2.00000
     84     -14.3487      2.00000
     85     -14.2002      2.00000
     86     -14.0835      2.00000
     87     -14.0814      2.00000
     88     -14.0630      2.00000
     89     -14.0486      2.00000
     90     -13.9592      2.00000
     91     -13.7664      2.00000
     92     -13.7191      2.00000
     93     -13.7153      2.00000
     94     -13.6387      2.00000
     95     -13.6011      2.00000
     96     -13.5978      2.00000
     97     -13.5440      2.00000
     98     -13.5342      2.00000
     99     -13.5047      2.00000
    100     -13.4566      2.00000
    101     -13.4552      2.00000
    102     -13.3830      2.00000
    103     -13.3057      2.00000
    104     -13.2337      2.00000
    105     -13.1540      2.00000
    106     -13.1360      2.00000
    107     -12.5732      2.00000
    108     -12.3131      2.00000
    109     -12.2290      2.00000
    110     -12.2219      2.00000
    111     -12.1080      2.00000
    112     -12.0356      2.00000
    113     -11.7679      2.00000
    114     -11.7154      2.00000
    115     -11.6948      2.00000
    116     -11.6426      2.00000
    117     -11.5417      2.00000
    118     -11.4634      2.00000
    119     -11.4612      2.00000
    120     -11.3293      2.00000
    121     -11.2958      2.00000
    122     -11.1619      2.00000
    123     -11.0978      2.00000
    124     -10.9812      2.00000
    125     -10.8876      2.00000
    126     -10.8830      2.00000
    127     -10.8743      2.00000
    128     -10.8440      2.00000
    129     -10.7244      2.00000
    130     -10.6334      2.00000
    131     -10.6203      2.00000
    132     -10.5031      2.00000
    133     -10.4650      2.00000
    134     -10.4216      2.00000
    135     -10.3857      2.00000
    136     -10.3681      2.00000
    137     -10.3676      2.00000
    138     -10.2714      2.00000
    139     -10.1825      2.00000
    140     -10.0800      2.00000
    141      -9.9954      2.00000
    142      -9.9776      2.00000
    143      -9.8951      2.00000
    144      -9.8872      2.00000
    145      -9.4169      2.00000
    146      -9.3880      2.00000
    147      -9.2271      2.00000
    148      -9.1711      2.00000
    149      -9.0983      2.00000
    150      -9.0946      2.00000
    151      -8.8131      2.00000
    152      -8.7743      2.00000
    153      -8.5795      2.00000
    154      -8.5064      2.00000
    155      -8.4883      2.00000
    156      -8.4687      2.00000
    157      -8.4120      2.00000
    158      -8.4118      2.00000
    159      -8.3436      2.00000
    160      -8.2922      2.00000
    161      -8.2346      2.00000
    162      -8.1691      2.00000
    163      -8.1322      2.00000
    164      -8.0976      2.00000
    165      -8.0767      2.00000
    166      -7.9862      2.00000
    167      -7.9819      2.00000
    168      -7.9625      2.00000
    169      -7.9018      2.00000
    170      -7.8996      2.00000
    171      -7.8502      2.00000
    172      -7.8289      2.00000
    173      -7.8205      2.00000
    174      -7.8104      2.00000
    175      -7.7919      2.00000
    176      -7.7312      2.00000
    177      -7.7055      2.00000
    178      -7.6397      2.00000
    179      -7.6077      2.00000
    180      -7.5908      2.00000
    181      -7.5719      2.00000
    182      -7.5137      2.00000
    183      -7.4532      2.00000
    184      -7.4431      2.00000
    185      -7.4390      2.00000
    186      -7.4192      2.00000
    187      -7.4184      2.00000
    188      -7.3129      2.00000
    189      -7.3044      2.00000
    190      -7.2770      2.00000
    191      -7.2715      2.00000
    192      -7.2514      2.00000
    193      -7.2449      2.00000
    194      -7.2315      2.00000
    195      -7.0861      2.00000
    196      -7.0034      2.00000
    197      -6.9894      2.00000
    198      -6.8894      2.00000
    199      -6.8613      2.00000
    200      -6.7914      2.00000
    201      -6.7783      2.00000
    202      -6.5739      2.00000
    203      -6.5381      2.00000
    204      -6.4861      2.00000
    205      -6.4614      2.00000
    206      -6.4173      2.00000
    207      -6.4123      2.00000
    208      -6.3209      2.00000
    209      -6.2563      2.00000
    210      -6.2492      2.00000
    211      -6.1991      2.00000
    212      -6.1617      2.00000
    213      -6.0503      2.00000
    214      -5.9500      2.00000
    215      -5.9134      2.00000
    216      -5.7741      2.00000
    217      -5.7525      2.00000
    218      -5.7005      2.00000
    219      -5.6542      2.00000
    220      -5.6068      2.00000
    221      -5.5936      2.00000
    222      -5.4718      2.00000
    223      -5.4505      2.00000
    224      -5.4044      2.00000
    225      -5.3474      2.00000
    226      -5.2207      2.00000
    227      -5.1616      2.00000
    228      -5.1358      2.00000
    229      -5.1202      2.00000
    230      -5.0784      2.00000
    231      -5.0532      2.00000
    232      -4.9660      2.00000
    233      -4.9493      2.00000
    234      -4.8808      2.00000
    235      -4.8343      2.00000
    236      -4.8134      2.00000
    237      -4.8083      2.00000
    238      -4.7881      2.00000
    239      -4.7698      2.00000
    240      -4.7477      2.00000
    241      -4.5308      2.00000
    242      -4.5123      2.00000
    243      -4.5018      2.00000
    244      -4.4608      2.00000
    245      -4.4164      2.00000
    246      -4.3507      2.00000
    247      -4.3485      2.00000
    248      -4.3354      2.00000
    249      -4.3049      2.00000
    250      -4.2778      2.00000
    251      -4.2646      2.00000
    252      -4.2539      2.00000
    253      -4.1733      2.00000
    254      -4.1390      2.00000
    255      -4.1345      2.00000
    256      -4.0855      2.00000
    257      -4.0741      2.00000
    258      -4.0314      2.00000
    259      -3.9930      2.00000
    260      -3.9686      2.00000
    261      -3.9485      2.00000
    262      -3.9306      2.00000
    263      -3.8206      2.00000
    264      -3.8102      2.00000
    265      -3.7508      2.00000
    266      -3.6975      2.00000
    267      -3.6453      2.00000
    268      -3.5538      2.00000
    269      -2.5391      2.00000
    270      -2.4865      2.00000
    271      -2.3707      2.00000
    272      -2.3552      2.00000
    273      -2.2726      2.00000
    274      -2.2599      2.00000
    275      -2.2061      1.99940
    276      -2.1899      1.99705
    277      -2.1802      1.99304
    278      -2.1578      1.96118
    279      -2.1283      1.78207
    280      -2.1062      1.45625
    281      -1.9593      0.00039
    282      -0.8057      0.00000
    283      -0.3999      0.00000
    284      -0.2494      0.00000
    285      -0.1662      0.00000
    286       0.1654      0.00000
    287       0.7809      0.00000
    288       0.9429      0.00000
    289       1.0976      0.00000
    290       1.2155      0.00000
    291       1.2584      0.00000
    292       1.4051      0.00000
    293       1.5108      0.00000
    294       1.6232      0.00000
    295       1.8171      0.00000
    296       1.9041      0.00000
    297       1.9989      0.00000
    298       2.0313      0.00000
    299       2.1319      0.00000
    300       2.1534      0.00000
    301       2.2836      0.00000
    302       2.4023      0.00000
    303       2.4659      0.00000
    304       2.4924      0.00000
    305       2.5438      0.00000
    306       2.6240      0.00000
    307       2.6777      0.00000
    308       2.7121      0.00000
    309       2.7633      0.00000
    310       2.8012      0.00000
    311       2.8277      0.00000
    312       2.8309      0.00000
    313       2.8614      0.00000
    314       2.9296      0.00000
    315       2.9706      0.00000
    316       3.0403      0.00000
    317       3.0446      0.00000
    318       3.1264      0.00000
    319       3.1699      0.00000
    320       3.1778      0.00000
    321       3.2302      0.00000
    322       3.2608      0.00000
    323       3.2829      0.00000
    324       3.3374      0.00000
    325       3.3514      0.00000
    326       3.4200      0.00000
    327       3.4531      0.00000
    328       3.4569      0.00000
    329       3.4884      0.00000
    330       3.4973      0.00000
    331       3.5191      0.00000
    332       3.5534      0.00000
    333       3.6199      0.00000
    334       3.6565      0.00000
    335       3.6710      0.00000
    336       3.6768      0.00000
    337       3.7472      0.00000
    338       3.7827      0.00000
    339       3.8538      0.00000
    340       3.8867      0.00000
    341       3.8926      0.00000
    342       3.9497      0.00000
    343       3.9920      0.00000
    344       3.9993      0.00000
    345       4.0443      0.00000
    346       4.0633      0.00000
    347       4.1079      0.00000
    348       4.1522      0.00000
    349       4.1839      0.00000
    350       4.1859      0.00000
    351       4.2015      0.00000
    352       4.2510      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.641  -0.330   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.330  -1.842   0.000  -0.003   0.004   0.000  -0.003   0.004
  0.000   0.000 -17.303  -0.000  -0.000 -17.037  -0.000  -0.000
 -0.002  -0.003  -0.000 -17.320  -0.004  -0.000 -17.053  -0.004
  0.003   0.004  -0.000  -0.004 -17.322  -0.000  -0.004 -17.056
  0.000   0.000 -17.037  -0.000  -0.000 -16.768  -0.000  -0.000
 -0.002  -0.003  -0.000 -17.053  -0.004  -0.000 -16.784  -0.004
  0.003   0.004  -0.000  -0.004 -17.056  -0.000  -0.004 -16.786
 -0.000  -0.000   0.004   0.000   0.000   0.004   0.000   0.000
 -0.000  -0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.002  -0.000  -0.003  -0.002
 -0.003  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.041   0.064   0.000   0.042  -0.065   0.000   0.000   0.002   0.002   0.006
 -0.006   0.196   0.000   0.081  -0.163   0.000  -0.058   0.124   0.000   0.000  -0.009  -0.012  -0.018
  0.000   0.000   4.022   0.000   0.000  -1.887   0.000   0.000  -0.065   0.069   0.000   0.000   0.000
 -0.041   0.081   0.000   2.725  -0.408   0.000  -0.789   0.359   0.000   0.000  -0.001  -0.017  -0.045
  0.064  -0.163   0.000  -0.408   2.542   0.000   0.359  -0.635   0.000   0.000   0.027  -0.016   0.002
  0.000   0.000  -1.887   0.000   0.000   1.768   0.000   0.000   0.052  -0.057   0.000   0.000   0.000
  0.042  -0.058   0.000  -0.789   0.359   0.000   0.863  -0.312   0.000   0.000   0.007   0.009   0.039
 -0.065   0.124   0.000   0.359  -0.635   0.000  -0.312   0.736   0.000   0.000  -0.020   0.017  -0.008
  0.000   0.000  -0.065   0.000   0.000   0.052   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.069   0.000   0.000  -0.057   0.000   0.000  -0.003   0.009   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.001   0.027   0.000   0.007  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.012   0.000  -0.017  -0.016   0.000   0.009   0.017   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.018   0.000  -0.045   0.002   0.000   0.039  -0.008   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196421
  Edisp (eV):   -8.22221

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89418.32429 88057.53210************     0.00000    -0.00000    74.42288
  Hartree 98503.03415 97833.25846-86560.13297    -0.00000    -0.00000   122.81303
  E(xc)   -2501.31840 -2505.54140 -2506.41336    -0.00000     0.00000    -0.04453
  Local  ************************178849.05698     0.00000     0.00000  -204.64167
  n-local  -663.13243  -678.02309  -681.85448    -0.00000     0.00000    -3.60795
  augment   149.45697   160.01532   162.89311     0.00000     0.00000    -1.08601
  Kinetic 10096.37069 10294.11979 10299.58179     0.00000     0.00000     9.15359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.36366    -9.25110    -6.94591     0.00000     0.00000     0.29625
  -------------------------------------------------------------------------------------
  Total      -1.63907     5.49025    -1.92030     0.00000     0.00000    -2.69441
  in kB      -0.71274     2.38739    -0.83503     0.00000     0.00000    -1.17164
  external pressure =        0.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.160E+03 0.186E-11 0.813E+03   -.159E+03 -.114E-11 -.814E+03   -.165E+01 0.000E+00 0.993E+00   0.195E+00 -.100E-11 -.126E+00
   -.149E+03 -.504E-11 -.328E+02   0.149E+03 0.794E-13 0.295E+02   -.108E+00 0.000E+00 0.306E+01   -.192E-01 -.564E-12 0.100E+00
   0.480E+02 -.454E+02 0.138E+03   -.482E+02 0.452E+02 -.141E+03   0.749E-01 0.261E+00 0.338E+01   0.199E-01 -.104E+00 0.264E+00
   0.480E+02 0.454E+02 0.138E+03   -.482E+02 -.452E+02 -.141E+03   0.749E-01 -.261E+00 0.338E+01   0.199E-01 0.104E+00 0.264E+00
   -.103E+03 0.140E-11 0.269E+02   0.103E+03 0.153E-11 -.281E+02   -.812E-01 0.000E+00 0.111E+01   -.341E-02 -.577E-12 0.154E+00
   0.164E+03 -.109E-11 0.111E+04   -.160E+03 -.793E-11 -.111E+04   -.360E+01 0.000E+00 0.255E+00   -.308E+00 0.345E-14 -.583E-01
   -.904E+02 -.111E+03 0.924E+03   0.911E+02 0.110E+03 -.925E+03   -.310E+00 0.298E+00 0.109E+01   -.295E+00 0.265E+00 -.346E-01
   -.904E+02 0.111E+03 0.924E+03   0.911E+02 -.110E+03 -.925E+03   -.310E+00 -.298E+00 0.109E+01   -.295E+00 -.265E+00 -.346E-01
   0.525E+01 -.124E+02 0.868E+02   -.534E+01 0.126E+02 -.886E+02   0.130E+00 -.223E+00 0.193E+01   -.436E-02 -.459E-01 -.505E-02
   0.525E+01 0.124E+02 0.868E+02   -.534E+01 -.126E+02 -.886E+02   0.130E+00 0.223E+00 0.193E+01   -.436E-02 0.459E-01 -.505E-02
   0.640E+01 0.178E+01 -.209E+03   -.756E+01 -.122E+01 0.208E+03   0.123E+01 -.500E+00 0.711E+00   0.343E-02 -.213E-01 0.172E-01
   0.640E+01 -.178E+01 -.209E+03   -.756E+01 0.122E+01 0.208E+03   0.123E+01 0.500E+00 0.711E+00   0.343E-02 0.213E-01 0.172E-01
   0.410E+01 -.712E-12 -.206E+03   -.282E+01 0.951E-12 0.206E+03   -.125E+01 0.000E+00 0.872E-01   -.839E-03 0.287E-12 0.986E-02
   0.179E+02 0.526E-12 -.274E+03   -.178E+02 0.171E-12 0.271E+03   -.537E-01 0.000E+00 0.269E+01   -.104E-01 -.205E-12 0.317E-01
   0.529E+01 -.168E+02 -.167E+03   -.371E+01 0.162E+02 0.167E+03   -.188E+01 0.646E+00 0.553E+00   -.227E-02 -.163E-01 0.182E-01
   0.529E+01 0.168E+02 -.167E+03   -.371E+01 -.162E+02 0.167E+03   -.188E+01 -.646E+00 0.553E+00   -.227E-02 0.163E-01 0.182E-01
   0.515E+01 0.421E+02 -.318E+03   -.207E+01 -.419E+02 0.312E+03   -.312E+01 0.307E-01 0.665E+01   0.114E-01 -.406E-01 0.652E-01
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   0.143E+02 0.127E-12 -.338E+02   -.158E+02 0.199E-12 0.379E+02   0.158E+01 0.000E+00 -.436E+01   0.449E-03 0.495E-14 0.190E-01
   0.730E+02 -.131E-12 -.148E+02   -.797E+02 0.113E-12 0.113E+02   0.685E+01 0.000E+00 0.350E+01   0.374E-03 -.409E-13 0.138E-01
 -----------------------------------------------------------------------------------------------
   0.555E+02 -.444E-10 -.220E+03   -.966E-12 0.703E-12 -.160E-11   -.547E+02 0.000E+00 0.216E+03   -.850E+00 0.104E-10 0.365E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.22428      8.02780      1.38948         0.078693      0.000000      0.038604
      4.62322      8.02780      5.49808        -0.060752      0.000000     -0.010553
      5.36368     13.09062      4.11428        -0.048276     -0.002399      0.087988
      5.36368      2.96498      4.11428        -0.048276      0.002399      0.087988
      1.06642      0.00000      5.09817         0.007847      0.000000      0.046395
      2.60834      0.00000      0.13853        -0.076532      0.000000      0.026606
      2.81816      5.55882      1.26284         0.031433     -0.060215      0.046902
      2.81816     10.49678      1.26284         0.031433      0.060215      0.046902
      9.45022     11.95942      2.93602         0.058506     -0.058062      0.121222
      9.45022      4.09618      2.93602         0.058506      0.058062      0.121222
      1.21320     11.90998      8.61819         0.028631     -0.001020      0.009790
      1.21320      4.14562      8.61819         0.028631      0.001020      0.009790
      7.79252      0.00000      8.98070         0.047492      0.000000     -0.181325
      3.24397      8.02780      9.22455        -0.006119      0.000000     -0.111178
      5.60265     12.39896      8.17768        -0.261349      0.076968     -0.058820
      5.60265      3.65664      8.17768        -0.261349     -0.076968     -0.058820
      8.43317     13.28128      7.27319        -0.063411      0.256859     -0.118129
      8.43317      2.77432      7.27319        -0.063411     -0.256859     -0.118129
      3.52845     10.79485      7.67928         0.168187     -0.015392      0.040244
      3.52845      5.26075      7.67928         0.168187      0.015392      0.040244
      9.21753      5.43352      0.63066         0.028337      0.338166     -0.004648
      9.21753     10.62208      0.63066         0.028337     -0.338166     -0.004648
      4.66778      2.82559      0.89614        -0.035695     -0.057057      0.190091
      4.66778     13.23001      0.89614        -0.035695      0.057057      0.190091
      1.39523      8.02780      5.36746        -0.023018      0.000000      0.046378
      8.17680      8.02780     10.00419         0.068898      0.000000     -0.146163
      3.30278     14.21196      6.66622         0.079996     -0.060006      0.070238
      3.30278      1.84364      6.66622         0.079996      0.060006      0.070238
      6.90803      0.00000      4.80726        -0.062090      0.000000      0.143019
      0.01211      0.00000      2.22962         0.021499      0.000000     -0.078182
      5.46970      6.06792      3.48365         0.033033     -0.027310     -0.000785
      5.46970      9.98768      3.48365         0.033033      0.027310     -0.000785
      3.56406     11.59285      8.97022        -0.059326     -0.007762     -0.133903
      3.56406      4.46275      8.97022        -0.059326      0.007762     -0.133903
      8.92889     12.08399      8.04523        -0.082488     -0.060650     -0.060635
      8.92889      3.97161      8.04523        -0.082488      0.060650     -0.060635
      6.97951     13.10684      7.00924         0.110174     -0.058300     -0.031476
      6.97951      2.94876      7.00924         0.110174      0.058300     -0.031476
      8.56808     14.45453      8.25698        -0.048318      0.157134      0.147687
      8.56808      1.60107      8.25698        -0.048318     -0.157134      0.147687
      3.93255      9.38228      7.98032        -0.033780      0.060002      0.062454
      3.93255      6.67332      7.98032        -0.033780     -0.060002      0.062454
      2.14619     10.86804      7.15942        -0.066215     -0.055556     -0.017569
      2.14619      5.18756      7.15942        -0.066215      0.055556     -0.017569
      9.21541     13.57059      6.10069         0.075462     -0.098104     -0.032070
      9.21541      2.48501      6.10069         0.075462      0.098104     -0.032070
      4.55132     11.33848      6.77181         0.117825      0.033222     -0.113288
      4.55132      4.71712      6.77181         0.117825     -0.033222     -0.113288
      1.41728      8.02780      8.39657         0.075911      0.000000      0.078507
      8.19593     10.93193      4.43353        -0.056636      0.048221     -0.061495
      8.19593      5.12367      4.43353        -0.056636     -0.048221     -0.061495
      1.53487     13.87018      8.93251        -0.071324     -0.010805      0.045149
      1.53487      2.18542      8.93251        -0.071324      0.010805      0.045149
      6.34495     10.65825      9.07678        -0.182324      0.082343     -0.060188
      6.34495      5.39735      9.07678        -0.182324     -0.082343     -0.060188
      1.40704     10.99646      4.11430         0.067957      0.084739     -0.021869
      1.40704      5.05914      4.11430         0.067957     -0.084739     -0.021869
      3.03108      8.02780      2.36267         0.264094      0.000000     -0.100072
      4.84428      4.20096      0.40230         0.128091     -0.153112     -0.024594
      4.84428     11.85464      0.40230         0.128091      0.153112     -0.024594
      9.39952      3.96441      0.89405         0.005626     -0.524604      0.077219
      9.39952     12.09119      0.89405         0.005626      0.524604      0.077219
      0.68901      5.90699     -0.25025         0.004378      0.203647     -0.218627
      0.68901     10.14861     -0.25025         0.004378     -0.203647     -0.218627
      7.87567      5.73538      0.12506        -0.012012      0.137226     -0.094916
      7.87567     10.32022      0.12506        -0.012012     -0.137226     -0.094916
      4.23692      1.91695     -0.17823         0.066973      0.005677      0.002937
      4.23692     14.13865     -0.17823         0.066973     -0.005677      0.002937
      5.90095      2.31164      1.57389        -0.053670      0.111273     -0.222645
      5.90095     13.74396      1.57389        -0.053670     -0.111273     -0.222645
      9.39263      6.03622      2.04435        -0.045799     -0.055958     -0.100024
      9.39263     10.01938      2.04435        -0.045799      0.055958     -0.100024
      3.59962      2.83793      2.00398         0.144801      0.073657     -0.025521
      3.59962     13.21767      2.00398         0.144801     -0.073657     -0.025521
      4.96564      8.02780     10.45528         0.022494      0.000000     -0.007547
      6.22482      0.00000     10.13587         0.290947      0.000000      0.101547
     -0.47230      0.00000     10.59739        -0.365525      0.000000     -0.568699
      1.33851      2.61014      3.05060        -0.160642      0.116858      0.264405
      1.33851     13.44546      3.05060        -0.160642     -0.116858      0.264405
      5.89214     13.45938      9.86139         0.011463      0.013642     -0.022073
      5.89214      2.59622      9.86139         0.011463     -0.013642     -0.022073
      0.78333     10.60447     10.12238        -0.027835     -0.190166     -0.018298
      0.78333      5.45113     10.12238        -0.027835      0.190166     -0.018298
      8.03351      2.56711      3.01145         0.017232      0.311908      0.084893
      8.03351     13.48849      3.01145         0.017232     -0.311908      0.084893
      5.60015      0.00000      7.51352         0.135688      0.000000      0.044792
      1.37332      8.02780      7.37728        -0.096720      0.000000     -0.045784
      0.51239      8.02780      8.77308        -0.176013      0.000000     -0.054458
      7.32218     10.62818      4.03611         0.026181      0.053298      0.080241
      7.32218      5.42742      4.03611         0.026181     -0.053298      0.080241
      8.70667     10.10295      4.48146         0.030255     -0.021185     -0.003072
      8.70667      5.95265      4.48146         0.030255      0.021185     -0.003072
      2.19182     14.11131      8.16932         0.010790      0.065808      0.076966
      2.19182      1.94429      8.16932         0.010790     -0.065808      0.076966
      0.66425     14.28603      8.68604         0.059322      0.009106      0.058426
      0.66425      1.76957      8.68604         0.059322     -0.009106      0.058426
      7.25444     10.32218      8.98302         0.148246      0.033759     -0.055554
      7.25444      5.73342      8.98302         0.148246     -0.033759     -0.055554
      5.75925      9.88150      8.94306         0.037502      0.171394      0.027765
      5.75925      6.17410      8.94306         0.037502     -0.171394      0.027765
      1.39053     10.05889      4.41236        -0.035129     -0.066464      0.045287
      1.39053      5.99671      4.41236        -0.035129      0.066464      0.045287
      1.71705     11.51552      4.87643         0.065416      0.023397     -0.016457
      1.71705      4.54008      4.87643         0.065416     -0.023397     -0.016457
      2.47147      8.02780      3.15819        -0.189384      0.000000      0.171745
      3.95839      8.02780      2.68739        -0.134830      0.000000      0.016966
      4.79887      8.02780     11.41712        -0.008918      0.000000      0.024116
      5.96451      8.02780     10.34447        -0.012858      0.000000     -0.044428
      5.39462      0.00000      8.46663        -0.080895      0.000000      0.198750
     -0.72055      0.00000     11.52316        -0.151332      0.000000      0.575111
      5.36609      0.00000     10.57229        -0.126244      0.000000      0.162934
      0.48976      0.00000     10.53750         0.464764      0.000000     -0.059171
      2.19342      2.68636      2.48725         0.022892      0.128262      0.197482
      2.19342     13.36924      2.48725         0.022892     -0.128262      0.197482
      0.93717      1.75955      2.76810        -0.102956     -0.171691     -0.220658
      0.93717     14.29605      2.76810        -0.102956      0.171691     -0.220658
      5.77464     13.04473     10.72659        -0.034639     -0.206138      0.106658
      5.77464      3.01087     10.72659        -0.034639      0.206138      0.106658
      6.10998     14.43105     10.01653        -0.100574      0.008306     -0.124640
      6.10998      1.62455     10.01653        -0.100574     -0.008306     -0.124640
     -0.00283      9.99893     10.07987         0.135324      0.088072      0.026103
     -0.00283      6.05667     10.07987         0.135324     -0.088072      0.026103
      1.52387     10.01261     10.40426        -0.091970      0.081935      0.085581
      1.52387      6.04299     10.40426        -0.091970     -0.081935      0.085581
      8.44042      1.68980      2.83093         0.035914     -0.122830     -0.011449
      8.44042     14.36580      2.83093         0.035914      0.122830     -0.011449
      7.35650      2.63639      2.27242        -0.199905     -0.008236     -0.134343
      7.35650     13.41921      2.27242        -0.199905      0.008236     -0.134343
      6.46042      0.00000      6.04449         0.155585      0.000000     -0.200149
      4.70660      0.00000      7.07344         0.185970      0.000000      0.036282
 -----------------------------------------------------------------------------------
    total drift:                                0.018361     -0.000000     -0.054826


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.2747839521 eV

  energy  without entropy=     -668.2232184222  energy(sigma->0) =     -668.24900119
 
 d Force = 0.1573010E-01[-0.123E-02, 0.327E-01]  d Energy = 0.1646608E-01-0.736E-03
 d Force =-0.1635139E+02[-0.161E+02,-0.166E+02]  d Ewald  =-0.1635149E+02 0.960E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2873657E-01  (-0.5095938E+01)
 number of electron     560.0000027 magnetization 
 augmentation part       34.6841627 magnetization 

  free energy =  -0.660024654193E+03  energy without entropy=  -0.659975605711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2582490E+00  (-0.2904732E+00)
 number of electron     560.0000028 magnetization 
 augmentation part       34.4179827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1840
  0.1840

  free energy =  -0.660282903238E+03  energy without entropy=  -0.660227013901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1218907E+00  (-0.3344508E+00)
 number of electron     560.0000026 magnetization 
 augmentation part       34.6978192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4739
  0.8257  0.1220

  free energy =  -0.660161012519E+03  energy without entropy=  -0.660114885602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2663950E-03  (-0.1557396E-01)
 number of electron     560.0000027 magnetization 
 augmentation part       34.7812921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3906
  0.8474  0.1366  0.1879

  free energy =  -0.660160746124E+03  energy without entropy=  -0.660137928068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2306750E-01  (-0.1824967E-01)
 number of electron     560.0000026 magnetization 
 augmentation part       34.6341467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6949
  1.5136  1.0204  0.1228  0.1228

  free energy =  -0.660137678621E+03  energy without entropy=  -0.660088293105E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2215516E-02  (-0.3512108E-01)
 number of electron     560.0000028 magnetization 
 augmentation part       34.6196057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7333
  1.8113  0.9988  0.6131  0.1248  0.1186

  free energy =  -0.660139894136E+03  energy without entropy=  -0.660093048279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1173545E-01  (-0.5473981E-02)
 number of electron     560.0000027 magnetization 
 augmentation part       34.6402303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.1123  0.8485  0.8283  0.8283  0.1241  0.1191

  free energy =  -0.660128158689E+03  energy without entropy=  -0.660076612965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.4018806E-04  (-0.3639308E-03)
 number of electron     560.0000027 magnetization 
 augmentation part       34.6402303 magnetization 

  free energy =  -0.660128118501E+03  energy without entropy=  -0.660076253366E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4939       2 -39.1391       3 -38.3691       4 -38.3691       5 -39.3588
       6 -37.8914       7 -37.2485       8 -37.2485       9 -41.7706      10 -41.7706
      11 -44.6367      12 -44.6367      13 -44.9927      14 -44.8422      15 -44.7698
      16 -44.7698      17 -99.6233      18 -99.6233      19-100.1867      20-100.1867
      21 -96.1405      22 -96.1405      23 -96.1937      24 -96.1937      25 -97.1825
      26 -98.4439      27 -97.2615      28 -97.2615      29 -98.4567      30 -96.6243
      31 -95.9799      32 -95.9799      33 -79.7603      34 -79.7603      35 -79.3309
      36 -79.3309      37 -79.3945      38 -79.3945      39 -79.5520      40 -79.5520
      41 -80.0111      42 -80.0111      43 -79.8160      44 -79.8160      45 -78.7303
      46 -78.7303      47 -79.6221      48 -79.6221      49 -80.0523      50 -78.0638
      51 -78.0638      52 -79.8165      53 -79.8165      54 -80.7398      55 -80.7398
      56 -78.5865      57 -78.5865      58 -77.8380      59 -75.7411      60 -75.7411
      61 -76.0087      62 -76.0087      63 -75.7716      64 -75.7716      65 -75.8003
      66 -75.8003      67 -75.8195      68 -75.8195      69 -76.0252      70 -76.0252
      71 -75.9186      72 -75.9186      73 -75.9896      74 -75.9896      75 -81.1452
      76 -79.7863      77 -81.5762      78 -77.3491      79 -77.3491      80 -80.9118
      81 -80.9118      82 -81.0220      83 -81.0220      84 -77.5950      85 -77.5950
      86 -79.4428      87 -42.5589      88 -43.7408      89 -41.1291      90 -41.1291
      91 -42.0847      92 -42.0847      93 -42.3731      94 -42.3731      95 -43.3723
      96 -43.3723      97 -44.3244      98 -44.3244      99 -44.3850     100 -44.3850
     101 -42.0670     102 -42.0670     103 -42.4868     104 -42.4868     105 -41.7879
     106 -41.6673     107 -44.8531     108 -44.1294     109 -43.4964     110 -45.4351
     111 -44.5928     112 -45.2628     113 -40.0022     114 -40.0022     115 -41.1919
     116 -41.1919     117 -44.9557     118 -44.9557     119 -43.8949     120 -43.8949
     121 -44.2615     122 -44.2615     123 -44.4964     124 -44.4964     125 -41.2661
     126 -41.2661     127 -40.5140     128 -40.5140     129 -41.8226     130 -42.6591
 
 
 
 E-fermi :  -2.0738     XC(G=0):  -4.1939     alpha+bet : -3.1975

 Fermi energy:        -2.0738209439

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0571      2.00000
      2     -31.8721      2.00000
      3     -31.0866      2.00000
      4     -31.0866      2.00000
      5     -30.6100      2.00000
      6     -30.2067      2.00000
      7     -29.9875      2.00000
      8     -29.9861      2.00000
      9     -28.7314      2.00000
     10     -28.7221      2.00000
     11     -27.9974      2.00000
     12     -27.9931      2.00000
     13     -26.2109      2.00000
     14     -25.6555      2.00000
     15     -25.6215      2.00000
     16     -25.5614      2.00000
     17     -25.5545      2.00000
     18     -25.5393      2.00000
     19     -25.3844      2.00000
     20     -25.3769      2.00000
     21     -24.7171      2.00000
     22     -24.6949      2.00000
     23     -24.6233      2.00000
     24     -24.6222      2.00000
     25     -24.5970      2.00000
     26     -24.5742      2.00000
     27     -24.5734      2.00000
     28     -24.4681      2.00000
     29     -24.4461      2.00000
     30     -24.4288      2.00000
     31     -24.4213      2.00000
     32     -24.2411      2.00000
     33     -24.2009      2.00000
     34     -24.2000      2.00000
     35     -23.9596      2.00000
     36     -23.9576      2.00000
     37     -23.7863      2.00000
     38     -23.7859      2.00000
     39     -23.7233      2.00000
     40     -23.7053      2.00000
     41     -23.6767      2.00000
     42     -23.2838      2.00000
     43     -23.2817      2.00000
     44     -22.7135      2.00000
     45     -22.7132      2.00000
     46     -22.5689      2.00000
     47     -22.2803      2.00000
     48     -22.2713      2.00000
     49     -21.9619      2.00000
     50     -21.9560      2.00000
     51     -20.6043      2.00000
     52     -20.6023      2.00000
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    284      -0.2553      0.00000
    285      -0.1670      0.00000
    286       0.1591      0.00000
    287       0.7765      0.00000
    288       0.9354      0.00000
    289       1.0761      0.00000
    290       1.2142      0.00000
    291       1.2527      0.00000
    292       1.3965      0.00000
    293       1.4973      0.00000
    294       1.6029      0.00000
    295       1.8058      0.00000
    296       1.9036      0.00000
    297       1.9663      0.00000
    298       2.0209      0.00000
    299       2.1391      0.00000
    300       2.1540      0.00000
    301       2.2733      0.00000
    302       2.4030      0.00000
    303       2.4603      0.00000
    304       2.5018      0.00000
    305       2.5400      0.00000
    306       2.6064      0.00000
    307       2.6765      0.00000
    308       2.7063      0.00000
    309       2.7543      0.00000
    310       2.8103      0.00000
    311       2.8198      0.00000
    312       2.8390      0.00000
    313       2.8484      0.00000
    314       2.9205      0.00000
    315       2.9601      0.00000
    316       3.0363      0.00000
    317       3.0368      0.00000
    318       3.1204      0.00000
    319       3.1632      0.00000
    320       3.1802      0.00000
    321       3.2214      0.00000
    322       3.2659      0.00000
    323       3.2787      0.00000
    324       3.3239      0.00000
    325       3.3389      0.00000
    326       3.4131      0.00000
    327       3.4410      0.00000
    328       3.4445      0.00000
    329       3.4872      0.00000
    330       3.4954      0.00000
    331       3.5367      0.00000
    332       3.5375      0.00000
    333       3.6126      0.00000
    334       3.6443      0.00000
    335       3.6737      0.00000
    336       3.6751      0.00000
    337       3.7482      0.00000
    338       3.7721      0.00000
    339       3.8318      0.00000
    340       3.8655      0.00000
    341       3.8731      0.00000
    342       3.9434      0.00000
    343       3.9733      0.00000
    344       3.9848      0.00000
    345       4.0301      0.00000
    346       4.0587      0.00000
    347       4.0988      0.00000
    348       4.1431      0.00000
    349       4.1811      0.00000
    350       4.1885      0.00000
    351       4.1997      0.00000
    352       4.2437      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.641  -0.328   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.328  -1.843   0.000  -0.003   0.004   0.000  -0.003   0.004
  0.000   0.000 -17.300  -0.000   0.000 -17.035  -0.000   0.000
 -0.002  -0.003  -0.000 -17.318  -0.004  -0.000 -17.051  -0.004
  0.003   0.004   0.000  -0.004 -17.320   0.000  -0.004 -17.054
  0.000   0.000 -17.035  -0.000   0.000 -16.766  -0.000   0.000
 -0.002  -0.003  -0.000 -17.051  -0.004  -0.000 -16.782  -0.003
  0.003   0.004   0.000  -0.004 -17.054   0.000  -0.003 -16.784
  0.000   0.000   0.004  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.002   0.000  -0.000  -0.002   0.000  -0.000
 -0.003  -0.001  -0.000  -0.003  -0.002  -0.000  -0.003  -0.002
 -0.003  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.002
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.042   0.064   0.000   0.042  -0.065   0.000   0.000   0.002   0.002   0.005
 -0.006   0.196   0.000   0.087  -0.167   0.000  -0.063   0.128   0.000   0.000  -0.009  -0.012  -0.018
  0.000   0.000   4.030   0.000   0.000  -1.895   0.000   0.000  -0.065   0.071   0.000   0.000   0.000
 -0.042   0.087   0.000   2.723  -0.395   0.000  -0.788   0.348   0.000   0.000  -0.000  -0.017  -0.046
  0.064  -0.167   0.000  -0.395   2.546   0.000   0.348  -0.639   0.000   0.000   0.027  -0.016   0.001
  0.000   0.000  -1.895   0.000   0.000   1.776   0.000   0.000   0.053  -0.059   0.000   0.000   0.000
  0.042  -0.063   0.000  -0.788   0.348   0.000   0.862  -0.303   0.000   0.000   0.006   0.010   0.040
 -0.065   0.128   0.000   0.348  -0.639   0.000  -0.303   0.740   0.000   0.000  -0.020   0.017  -0.008
  0.000   0.000  -0.065   0.000   0.000   0.053   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.071   0.000   0.000  -0.059   0.000   0.000  -0.003   0.009   0.000   0.000   0.000
  0.002  -0.009   0.000  -0.000   0.027   0.000   0.006  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.012   0.000  -0.017  -0.016   0.000   0.010   0.017   0.000   0.000  -0.001   0.003   0.002
  0.005  -0.018   0.000  -0.046   0.001   0.000   0.040  -0.008   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196430
  Edisp (eV):   -8.22491

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89420.77759 88094.56162************    -0.00000    -0.00000    76.42803
  Hartree 98499.10441 97860.37067-86572.04732    -0.00000    -0.00000   117.29608
  E(xc)   -2501.03326 -2505.27009 -2506.16400    -0.00000    -0.00000    -0.03140
  Local  ************************178881.18609     0.00000     0.00000  -198.05071
  n-local  -662.52110  -677.23891  -680.96284    -0.00000     0.00000    -3.46806
  augment   149.39003   159.78668   162.72345     0.00000     0.00000    -1.24196
  Kinetic 10094.61660 10291.63960 10297.62160    -0.00000     0.00000     7.20047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.34464    -9.24095    -6.96044     0.00000     0.00000     0.31086
  -------------------------------------------------------------------------------------
  Total      -4.36813     4.40800    -4.39793     0.00000     0.00000    -1.55670
  in kB      -1.89945     1.91679    -1.91241     0.00000     0.00000    -0.67692
  external pressure =       -0.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.163E+03 0.857E-11 0.809E+03   -.161E+03 -.225E-11 -.810E+03   -.165E+01 0.000E+00 0.102E+01   -.869E-01 -.671E-12 0.466E-02
   -.149E+03 0.156E-11 -.318E+02   0.149E+03 -.378E-11 0.288E+02   -.170E+00 0.000E+00 0.307E+01   -.156E-02 -.169E-13 -.155E+00
   0.466E+02 -.462E+02 0.138E+03   -.467E+02 0.458E+02 -.141E+03   0.852E-01 0.284E+00 0.338E+01   -.246E-01 0.858E-01 -.222E+00
   0.466E+02 0.462E+02 0.138E+03   -.467E+02 -.458E+02 -.141E+03   0.852E-01 -.284E+00 0.338E+01   -.246E-01 -.858E-01 -.222E+00
   -.104E+03 0.126E-11 0.252E+02   0.104E+03 -.222E-12 -.263E+02   -.518E-01 0.000E+00 0.117E+01   0.405E-01 0.275E-12 -.100E+00
   0.164E+03 -.149E-11 0.111E+04   -.161E+03 0.104E-12 -.111E+04   -.365E+01 0.000E+00 0.212E+00   0.266E+00 0.110E-11 -.407E-01
   -.926E+02 -.111E+03 0.927E+03   0.927E+02 0.111E+03 -.928E+03   -.294E+00 0.347E+00 0.103E+01   0.232E+00 -.167E+00 -.708E-01
   -.926E+02 0.111E+03 0.927E+03   0.927E+02 -.111E+03 -.928E+03   -.294E+00 -.347E+00 0.103E+01   0.232E+00 0.167E+00 -.708E-01
   0.531E+01 -.125E+02 0.871E+02   -.541E+01 0.126E+02 -.889E+02   0.139E+00 -.231E+00 0.185E+01   -.421E-02 0.190E-01 -.692E-03
   0.531E+01 0.125E+02 0.871E+02   -.541E+01 -.126E+02 -.889E+02   0.139E+00 0.231E+00 0.185E+01   -.421E-02 -.190E-01 -.692E-03
   0.646E+01 0.130E+01 -.209E+03   -.764E+01 -.853E+00 0.208E+03   0.121E+01 -.435E+00 0.736E+00   0.629E-04 0.287E-01 -.257E-01
   0.646E+01 -.130E+01 -.209E+03   -.764E+01 0.853E+00 0.208E+03   0.121E+01 0.435E+00 0.736E+00   0.629E-04 -.287E-01 -.257E-01
   0.493E+01 0.436E-12 -.205E+03   -.354E+01 0.429E-13 0.205E+03   -.146E+01 0.000E+00 0.154E+00   -.304E-02 -.549E-13 -.212E-01
   0.173E+02 0.306E-12 -.273E+03   -.173E+02 -.137E-12 0.271E+03   -.163E-01 0.000E+00 0.270E+01   0.172E-01 0.241E-12 -.381E-01
   0.504E+01 -.169E+02 -.166E+03   -.348E+01 0.163E+02 0.166E+03   -.181E+01 0.680E+00 0.474E+00   -.102E-02 0.178E-01 -.250E-01
   0.504E+01 0.169E+02 -.166E+03   -.348E+01 -.163E+02 0.166E+03   -.181E+01 -.680E+00 0.474E+00   -.102E-02 -.178E-01 -.250E-01
   0.361E+01 0.407E+02 -.319E+03   -.634E+00 -.407E+02 0.312E+03   -.305E+01 0.545E-01 0.687E+01   -.145E-01 0.440E-01 -.797E-01
   0.361E+01 -.407E+02 -.319E+03   -.634E+00 0.407E+02 0.312E+03   -.305E+01 -.545E-01 0.687E+01   -.145E-01 -.440E-01 -.797E-01
   0.132E+02 0.497E+01 -.377E+03   -.127E+02 -.272E+01 0.377E+03   -.500E+00 -.233E+01 0.838E+00   0.281E-01 0.847E-01 -.112E+00
   0.132E+02 -.497E+01 -.377E+03   -.127E+02 0.272E+01 0.377E+03   -.500E+00 0.233E+01 0.838E+00   0.281E-01 -.847E-01 -.112E+00
   0.330E+02 0.175E+01 0.721E+03   -.335E+02 -.724E+00 -.725E+03   0.593E+00 -.899E+00 0.371E+01   -.246E-01 0.101E-02 0.473E-01
   0.330E+02 -.175E+01 0.721E+03   -.335E+02 0.724E+00 -.725E+03   0.593E+00 0.899E+00 0.371E+01   -.246E-01 -.101E-02 0.473E-01
   -.357E+02 0.396E+02 0.678E+03   0.365E+02 -.383E+02 -.681E+03   -.126E+01 -.127E+01 0.384E+01   0.330E-01 -.339E-01 -.206E+00
   -.357E+02 -.396E+02 0.678E+03   0.365E+02 0.383E+02 -.681E+03   -.126E+01 0.127E+01 0.384E+01   0.330E-01 0.339E-01 -.206E+00
   0.129E+03 -.202E-11 -.299E+02   -.129E+03 -.130E-11 0.296E+02   0.349E+00 0.000E+00 0.419E+00   -.258E-02 -.137E-12 -.109E+00
   0.292E+00 -.438E-11 -.818E+03   -.336E+00 -.306E-12 0.818E+03   0.154E+00 0.000E+00 -.830E+00   -.403E-01 0.875E-12 -.328E-01
   -.547E+01 -.796E+02 -.228E+03   0.569E+01 0.795E+02 0.227E+03   -.164E+00 0.819E-02 0.127E+01   0.317E-01 0.326E-01 -.911E-01
   -.547E+01 0.796E+02 -.228E+03   0.569E+01 -.795E+02 0.227E+03   -.164E+00 -.819E-02 0.127E+01   0.317E-01 -.326E-01 -.911E-01
   0.399E+02 -.287E-12 0.174E+03   -.384E+02 -.698E-11 -.178E+03   -.165E+01 0.000E+00 0.447E+01   -.159E-01 0.322E-12 -.124E+00
   0.393E+02 -.477E-12 0.651E+03   -.397E+02 -.450E-12 -.653E+03   0.490E+00 0.000E+00 0.115E+01   -.685E-02 0.121E-11 -.523E-01
   -.205E+02 -.561E+02 0.287E+03   0.201E+02 0.561E+02 -.288E+03   0.526E+00 0.897E-01 0.764E+00   -.295E-01 -.854E-01 -.104E+00
   -.205E+02 0.561E+02 0.287E+03   0.201E+02 -.561E+02 -.288E+03   0.526E+00 -.897E-01 0.764E+00   -.295E-01 0.854E-01 -.104E+00
   0.622E+01 -.151E+03 -.884E+03   -.530E+01 0.172E+03 0.923E+03   -.974E+00 -.210E+02 -.383E+02   0.212E-01 0.103E+00 -.934E-01
   0.622E+01 0.151E+03 -.884E+03   -.530E+01 -.172E+03 0.923E+03   -.974E+00 0.210E+02 -.383E+02   0.212E-01 -.103E+00 -.934E-01
   -.462E+02 0.274E+03 -.574E+03   0.506E+02 -.308E+03 0.593E+03   -.444E+01 0.348E+02 -.186E+02   -.168E-01 0.605E-01 -.799E-01
   -.462E+02 -.274E+03 -.574E+03   0.506E+02 0.308E+03 0.593E+03   -.444E+01 -.348E+02 -.186E+02   -.168E-01 -.605E-01 -.799E-01
   0.227E+03 0.528E+02 -.204E+03   -.265E+03 -.545E+02 0.187E+03   0.380E+02 0.163E+01 0.174E+02   -.344E-02 0.462E-01 -.931E-01
   0.227E+03 -.528E+02 -.204E+03   -.265E+03 0.545E+02 0.187E+03   0.380E+02 -.163E+01 0.174E+02   -.344E-02 -.462E-01 -.931E-01
   -.297E+02 -.157E+03 -.636E+03   0.355E+02 0.179E+03 0.658E+03   -.578E+01 -.215E+02 -.217E+02   -.594E-02 0.337E-01 -.648E-01
   -.297E+02 0.157E+03 -.636E+03   0.355E+02 -.179E+03 0.658E+03   -.578E+01 0.215E+02 -.217E+02   -.594E-02 -.337E-01 -.648E-01
   -.967E+02 0.206E+03 -.485E+03   0.112E+03 -.242E+03 0.487E+03   -.149E+02 0.364E+02 -.178E+01   0.505E-01 0.717E-01 -.163E+00
   -.967E+02 -.206E+03 -.485E+03   0.112E+03 0.242E+03 0.487E+03   -.149E+02 -.364E+02 -.178E+01   0.505E-01 -.717E-01 -.163E+00
   0.255E+03 0.996E+01 -.189E+03   -.295E+03 -.131E+02 0.165E+03   0.408E+02 0.302E+01 0.243E+02   0.149E-01 0.747E-01 -.113E+00
   0.255E+03 -.996E+01 -.189E+03   -.295E+03 0.131E+02 0.165E+03   0.408E+02 -.302E+01 0.243E+02   0.149E-01 -.747E-01 -.113E+00
   -.154E+03 -.405E+02 0.794E+02   0.182E+03 0.499E+02 -.124E+03   -.280E+02 -.950E+01 0.446E+02   -.274E-02 0.463E-01 -.724E-01
   -.154E+03 0.405E+02 0.794E+02   0.182E+03 -.499E+02 -.124E+03   -.280E+02 0.950E+01 0.446E+02   -.274E-02 -.463E-01 -.724E-01
   -.181E+03 -.651E+02 -.360E+02   0.211E+03 0.787E+02 -.899E+00   -.293E+02 -.136E+02 0.370E+02   0.509E-02 0.600E-01 -.108E+00
   -.181E+03 0.651E+02 -.360E+02   0.211E+03 -.787E+02 -.899E+00   -.293E+02 0.136E+02 0.370E+02   0.509E-02 -.600E-01 -.108E+00
   0.101E+03 0.290E-11 -.542E+03   -.747E+02 -.463E-12 0.554E+03   -.256E+02 0.000E+00 -.115E+02   -.832E-01 0.733E-12 -.204E+00
   0.343E+02 0.608E+02 0.191E+00   -.279E+02 -.231E+02 0.148E+02   -.631E+01 -.378E+02 -.149E+02   -.229E-01 0.531E-01 -.825E-01
   0.343E+02 -.608E+02 0.191E+00   -.279E+02 0.231E+02 0.148E+02   -.631E+01 0.378E+02 -.149E+02   -.229E-01 -.531E-01 -.825E-01
   -.974E+02 -.492E+02 -.743E+03   0.110E+03 0.381E+02 0.774E+03   -.130E+02 0.110E+02 -.306E+02   0.154E-03 0.526E-01 -.575E-01
   -.974E+02 0.492E+02 -.743E+03   0.110E+03 -.381E+02 0.774E+03   -.130E+02 -.110E+02 -.306E+02   0.154E-03 -.526E-01 -.575E-01
   -.864E+02 0.281E+02 -.676E+03   0.762E+02 0.605E+01 0.689E+03   0.102E+02 -.340E+02 -.134E+02   0.589E-03 0.771E-01 -.598E-01
   -.864E+02 -.281E+02 -.676E+03   0.762E+02 -.605E+01 0.689E+03   0.102E+02 0.340E+02 -.134E+02   0.589E-03 -.771E-01 -.598E-01
   -.297E+02 0.234E+02 0.134E+03   0.230E+02 -.121E+02 -.172E+03   0.663E+01 -.114E+02 0.379E+02   0.404E-01 0.517E-01 -.702E-01
   -.297E+02 -.234E+02 0.134E+03   0.230E+02 0.121E+02 -.172E+03   0.663E+01 0.114E+02 0.379E+02   0.404E-01 -.517E-01 -.702E-01
   -.207E+02 0.807E-12 0.485E+03   0.756E+01 -.164E-11 -.527E+03   0.131E+02 0.000E+00 0.422E+02   0.400E-01 -.691E-12 -.443E-01
   -.882E+02 -.254E+03 0.855E+03   0.975E+02 0.298E+03 -.873E+03   -.914E+01 -.439E+02 0.181E+02   -.194E-01 -.248E+00 0.198E-01
   -.882E+02 0.254E+03 0.855E+03   0.975E+02 -.298E+03 -.873E+03   -.914E+01 0.439E+02 0.181E+02   -.194E-01 0.248E+00 0.198E-01
   -.338E+01 0.320E+03 0.711E+03   0.795E+01 -.363E+03 -.713E+03   -.462E+01 0.433E+02 0.214E+01   0.152E-02 -.130E+00 -.133E-01
   -.338E+01 -.320E+03 0.711E+03   0.795E+01 0.363E+03 -.713E+03   -.462E+01 -.433E+02 0.214E+01   0.152E-02 0.130E+00 -.133E-01
   -.185E+03 -.106E+03 0.995E+03   0.218E+03 0.122E+03 -.103E+04   -.334E+02 -.162E+02 0.316E+02   0.889E-01 -.624E-02 -.558E-01
   -.185E+03 0.106E+03 0.995E+03   0.218E+03 -.122E+03 -.103E+04   -.334E+02 0.162E+02 0.316E+02   0.889E-01 0.624E-02 -.558E-01
   0.285E+03 -.324E+02 0.875E+03   -.330E+03 0.398E+02 -.894E+03   0.453E+02 -.710E+01 0.190E+02   -.154E+00 -.447E-01 -.235E-01
   0.285E+03 0.324E+02 0.875E+03   -.330E+03 -.398E+02 -.894E+03   0.453E+02 0.710E+01 0.190E+02   -.154E+00 0.447E-01 -.235E-01
   0.236E+02 0.160E+03 0.981E+03   -.350E+02 -.187E+03 -.102E+04   0.114E+02 0.272E+02 0.362E+02   0.692E-01 0.387E-01 0.891E-01
   0.236E+02 -.160E+03 0.981E+03   -.350E+02 0.187E+03 -.102E+04   0.114E+02 -.272E+02 0.362E+02   0.692E-01 -.387E-01 0.891E-01
   -.220E+03 0.180E+03 0.518E+03   0.254E+03 -.199E+03 -.502E+03   -.336E+02 0.188E+02 -.163E+02   -.191E+00 -.265E-01 -.158E+00
   -.220E+03 -.180E+03 0.518E+03   0.254E+03 0.199E+03 -.502E+03   -.336E+02 -.188E+02 -.163E+02   -.191E+00 0.265E-01 -.158E+00
   -.343E+01 -.170E+03 0.252E+03   0.797E+01 0.191E+03 -.219E+03   -.463E+01 -.210E+02 -.323E+02   0.112E-01 0.691E-02 0.645E-01
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 -----------------------------------------------------------------------------------------------
   0.527E+02 0.476E-10 -.210E+03   0.540E-12 0.282E-12 0.111E-10   -.532E+02 0.000E+00 0.216E+03   0.519E+00 -.359E-11 -.649E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.24006      8.02780      1.39841         0.062043      0.000000      0.037153
      4.60779      8.02780      5.49354        -0.057883      0.000000     -0.003940
      5.35608     13.09487      4.12389        -0.040782     -0.011277      0.078566
      5.35608      2.96073      4.12389        -0.040782      0.011277      0.078566
      1.08927      0.00000      5.10782        -0.002708      0.000000      0.009896
      2.59329      0.00000      0.12992        -0.103971      0.000000      0.028944
      2.82255      5.56133      1.25752         0.005620     -0.059209      0.039663
      2.82255     10.49427      1.25752         0.005620      0.059209      0.039663
      9.45804     11.95894      2.93774         0.057724     -0.036409      0.041447
      9.45804      4.09666      2.93774         0.057724      0.036409      0.041447
      1.21829     11.91214      8.61569        -0.014378      0.001783      0.012432
      1.21829      4.14346      8.61569        -0.014378     -0.001783      0.012432
      7.78063      0.00000      8.96855        -0.027873      0.000000     -0.117797
      3.24229      8.02780      9.21583        -0.037967      0.000000     -0.021699
      5.59447     12.40827      8.16932        -0.203583      0.111442     -0.101528
      5.59447      3.64733      8.16932        -0.203583     -0.111442     -0.101528
      8.43915     13.28615      7.27057        -0.124536      0.093957      0.061114
      8.43915      2.76945      7.27057        -0.124536     -0.093957      0.061114
      3.52750     10.79333      7.67424        -0.030294     -0.055621     -0.129313
      3.52750      5.26227      7.67424        -0.030294      0.055621     -0.129313
      9.22078      5.43879      0.62865         0.060329      0.141130      0.006655
      9.22078     10.61681      0.62865         0.060329     -0.141130      0.006655
      4.66837      2.82106      0.90212        -0.445063      0.002372      0.181654
      4.66837     13.23454      0.90212        -0.445063     -0.002372      0.181654
      1.37788      8.02780      5.37452        -0.020619      0.000000      0.044517
      8.18751      8.02780     10.01212         0.047271      0.000000     -0.160889
      3.31796     14.21122      6.67963         0.103527     -0.057877      0.092610
      3.31796      1.84438      6.67963         0.103527      0.057877      0.092610
      6.92224      0.00000      4.80713        -0.085190      0.000000      0.175924
      0.01359      0.00000      2.24623        -0.027458      0.000000     -0.123610
      5.46694      6.06588      3.49122         0.034291     -0.035334     -0.003984
      5.46694      9.98972      3.49122         0.034291      0.035334     -0.003984
      3.55751     11.59209      8.96030        -0.023735      0.094493     -0.006426
      3.55751      4.46351      8.96030        -0.023735     -0.094493     -0.006426
      8.92887     12.08279      8.04143        -0.014137      0.022777     -0.066598
      8.92887      3.97281      8.04143        -0.014137     -0.022777     -0.066598
      6.98948     13.10548      7.00056        -0.063028     -0.049827     -0.012350
      6.98948      2.95012      7.00056        -0.063028      0.049827     -0.012350
      8.56571     14.45563      8.26328        -0.012427      0.059144      0.029629
      8.56571      1.59997      8.26328        -0.012427     -0.059144      0.029629
      3.92914      9.38320      7.97971         0.005062      0.009099      0.047119
      3.92914      6.67240      7.97971         0.005062     -0.009099      0.047119
      2.14163     10.86470      7.15426         0.069281     -0.051259      0.004000
      2.14163      5.19090      7.15426         0.069281      0.051259      0.004000
      9.22344     13.57471      6.10185         0.162847     -0.021988     -0.084608
      9.22344      2.48089      6.10185         0.162847      0.021988     -0.084608
      4.55020     11.33272      6.76384         0.122465      0.056350     -0.076369
      4.55020      4.72288      6.76384         0.122465     -0.056350     -0.076369
      1.41255      8.02780      8.40380         0.211628      0.000000     -0.133761
      8.20051     10.93296      4.42488         0.034160      0.052611     -0.001388
      8.20051      5.12264      4.42488         0.034160     -0.052611     -0.001388
      1.52819     13.87837      8.93738         0.009147     -0.081366      0.072143
      1.52819      2.17723      8.93738         0.009147      0.081366      0.072143
      6.34124     10.66782      9.08166         0.003542      0.167663     -0.063998
      6.34124      5.38778      9.08166         0.003542     -0.167663     -0.063998
      1.41485     10.99904      4.10902         0.047870     -0.008866     -0.058061
      1.41485      5.05656      4.10902         0.047870      0.008866     -0.058061
      3.02801      8.02780      2.36719        -0.043966      0.000000      0.062805
      4.85404      4.19394      0.40487         0.171051     -0.058679     -0.090578
      4.85404     11.86166      0.40487         0.171051      0.058679     -0.090578
      9.40868      3.96392      0.88855        -0.030537     -0.265476      0.071566
      9.40868     12.09168      0.88855        -0.030537      0.265476      0.071566
      0.68741      5.91765     -0.25461        -0.006177      0.176809     -0.156825
      0.68741     10.13795     -0.25461        -0.006177     -0.176809     -0.156825
      7.87726      5.73777      0.12627         0.035334      0.122083     -0.030433
      7.87726     10.31783      0.12627         0.035334     -0.122083     -0.030433
      4.22835      1.91263     -0.17012         0.099789     -0.010478     -0.064463
      4.22835     14.14297     -0.17012         0.099789      0.010478     -0.064463
      5.88576      2.30124      1.58615         0.257643     -0.006761     -0.077716
      5.88576     13.75436      1.58615         0.257643      0.006761     -0.077716
      9.39968      6.03634      2.04573        -0.065558     -0.058394     -0.166401
      9.39968     10.01926      2.04573        -0.065558      0.058394     -0.166401
      3.58915      2.84799      2.00433         0.244754      0.084628     -0.037917
      3.58915     13.20761      2.00433         0.244754     -0.084628     -0.037917
      4.96096      8.02780     10.45521         0.002740      0.000000     -0.058463
      6.21861      0.00000     10.14799         0.049047      0.000000      0.222173
     -0.48283      0.00000     10.58420         0.118211      0.000000      0.082445
      1.33677      2.60175      3.04362        -0.125623      0.045433      0.183853
      1.33677     13.45385      3.04362        -0.125623     -0.045433      0.183853
      5.87969     13.46432      9.85904        -0.017483     -0.099668      0.093873
      5.87969      2.59128      9.85904        -0.017483      0.099668      0.093873
      0.77770     10.60202     10.11864         0.001431     -0.113295     -0.046534
      0.77770      5.45358     10.11864         0.001431      0.113295     -0.046534
      8.03804      2.57455      3.00888        -0.132821      0.102888     -0.166055
      8.03804     13.48105      3.00888        -0.132821     -0.102888     -0.166055
      5.62233      0.00000      7.52716         0.089703      0.000000      0.248037
      1.36459      8.02780      7.38067        -0.086553      0.000000      0.053928
      0.51103      8.02780      8.77951        -0.319705      0.000000      0.023193
      7.32076     10.64016      4.03822        -0.011911      0.008078      0.043321
      7.32076      5.41544      4.03822        -0.011911     -0.008078      0.043321
      8.70748     10.10024      4.46523        -0.016914      0.003002     -0.008378
      8.70748      5.95536      4.46523        -0.016914     -0.003002     -0.008378
      2.19139     14.12054      8.18268        -0.012292      0.073054      0.067397
      2.19139      1.93506      8.18268        -0.012292     -0.073054      0.067397
      0.65723     14.29010      8.69000         0.016714      0.041075      0.037539
      0.65723      1.76550      8.69000         0.016714     -0.041075      0.037539
      7.25645     10.34377      8.97898         0.057487      0.076797     -0.046265
      7.25645      5.71183      8.97898         0.057487     -0.076797     -0.046265
      5.76786      9.88612      8.94778        -0.052031      0.064869      0.010022
      5.76786      6.16948      8.94778        -0.052031     -0.064869      0.010022
      1.39275     10.06331      4.41539        -0.035844     -0.026341      0.025371
      1.39275      5.99229      4.41539        -0.035844      0.026341      0.025371
      1.73319     11.52014      4.86409         0.087711      0.072316      0.049660
      1.73319      4.53546      4.86409         0.087711     -0.072316      0.049660
      2.45711      8.02780      3.16139        -0.035235      0.000000     -0.044899
      3.94914      8.02780      2.69866         0.017604      0.000000      0.064703
      4.78987      8.02780     11.41552        -0.020444      0.000000      0.067524
      5.95883      8.02780     10.34713         0.023349      0.000000     -0.042429
      5.40378      0.00000      8.48211        -0.043793      0.000000      0.070074
     -0.72967      0.00000     11.52312        -0.033703      0.000000     -0.036493
      5.36614      0.00000     10.60950         0.148891      0.000000      0.011595
      0.49224      0.00000     10.53647        -0.130907      0.000000     -0.076417
      2.19836      2.68264      2.47874        -0.097592      0.095026      0.258581
      2.19836     13.37296      2.47874        -0.097592     -0.095026      0.258581
      0.92643      1.75469      2.75104        -0.003043     -0.034939     -0.160914
      0.92643     14.30091      2.75104        -0.003043      0.034939     -0.160914
      5.77909     13.03330     10.72141        -0.014748     -0.153597     -0.017762
      5.77909      3.02230     10.72141        -0.014748      0.153597     -0.017762
      6.10119     14.43195     10.02789        -0.093672      0.059311     -0.143160
      6.10119      1.62365     10.02789        -0.093672     -0.059311     -0.143160
     -0.00035      9.98823     10.06116         0.110908      0.059506      0.042214
     -0.00035      6.06737     10.06116         0.110908     -0.059506      0.042214
      1.52033     10.02199     10.41597        -0.074624      0.041405      0.089341
      1.52033      6.03361     10.41597        -0.074624     -0.041405      0.089341
      8.44380      1.69281      2.82025        -0.040269      0.060329      0.046592
      8.44380     14.36279      2.82025        -0.040269     -0.060329      0.046592
      7.34924      2.63911      2.27061        -0.021254     -0.005603      0.062501
      7.34924     13.41649      2.27061        -0.021254      0.005603      0.062501
      6.47270      0.00000      6.04336         0.174691      0.000000     -0.237608
      4.72950      0.00000      7.08605         0.184135      0.000000     -0.006578
 -----------------------------------------------------------------------------------
    total drift:                                0.019008      0.000000      0.003940


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.3530298055 eV

  energy  without entropy=     -668.3011646706  energy(sigma->0) =     -668.32709724
 
 d Force = 0.7666312E-01[ 0.428E-01, 0.111E+00]  d Energy = 0.7824585E-01-0.158E-02
 d Force =-0.1779414E+02[-0.172E+02,-0.184E+02]  d Ewald  =-0.1779346E+02-0.675E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.078246  1 .order   -0.076663   -0.110565   -0.042762
  (g-gl).g = 0.252E+00      g.g   = 0.264E+00  gl.gl    = 0.292E+00
 g(Force)  = 0.264E+00   g(Stress)= 0.000E+00 ortho     =-0.460E-02
 gamma     =   0.86502
 trial     =   0.42583
 opt step  =   0.69438  (harmonic =   0.69438) maximal distance =0.06067423
 next E    =  -668.364931   (d E  =  -0.09015)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2719361E-01  (-0.2030381E+01)
 number of electron     560.0000002 magnetization 
 augmentation part       34.6557756 magnetization 

  free energy =  -0.660100965081E+03  energy without entropy=  -0.660050303581E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1157334E+00  (-0.1183205E+00)
 number of electron     560.0000002 magnetization 
 augmentation part       34.5245879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1960
  0.1960

  free energy =  -0.660216698514E+03  energy without entropy=  -0.660156651964E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6210739E-01  (-0.9370240E-01)
 number of electron     560.0000002 magnetization 
 augmentation part       34.6761866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4951
  0.8628  0.1275

  free energy =  -0.660154591121E+03  energy without entropy=  -0.660107795494E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.8925151E-02  (-0.7211504E-02)
 number of electron     560.0000002 magnetization 
 augmentation part       34.6828387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4313
  0.8424  0.1297  0.3218

  free energy =  -0.660145665971E+03  energy without entropy=  -0.660098767931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2856657E-03  (-0.9657395E-02)
 number of electron     560.0000002 magnetization 
 augmentation part       34.6099585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5700
  1.0196  1.0196  0.1333  0.1074

  free energy =  -0.660145951636E+03  energy without entropy=  -0.660095142965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3583033E-02  (-0.4110096E-02)
 number of electron     560.0000002 magnetization 
 augmentation part       34.6316321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8250
  1.9649  0.9599  0.9599  0.1341  0.1061

  free energy =  -0.660142368604E+03  energy without entropy=  -0.660090385576E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3692727E-03  (-0.1737548E-02)
 number of electron     560.0000002 magnetization 
 augmentation part       34.6405515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8744
  2.3049  0.9269  0.9269  0.8479  0.1341  0.1059

  free energy =  -0.660142737876E+03  energy without entropy=  -0.660091188261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.5104575E-03  (-0.7006821E-03)
 number of electron     560.0000002 magnetization 
 augmentation part       34.6405515 magnetization 

  free energy =  -0.660142227419E+03  energy without entropy=  -0.660090452339E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4907       2 -39.1349       3 -38.3834       4 -38.3834       5 -39.3620
       6 -37.8898       7 -37.2419       8 -37.2419       9 -41.7481      10 -41.7481
      11 -44.6406      12 -44.6406      13 -44.9822      14 -44.8437      15 -44.7949
      16 -44.7949      17 -99.6189      18 -99.6189      19-100.1920      20-100.1920
      21 -96.1349      22 -96.1349      23 -96.1947      24 -96.1947      25 -97.1837
      26 -98.4314      27 -97.2929      28 -97.2929      29 -98.4731      30 -96.6335
      31 -95.9728      32 -95.9728      33 -79.7830      34 -79.7830      35 -79.3090
      36 -79.3090      37 -79.3878      38 -79.3878      39 -79.5528      40 -79.5528
      41 -80.0204      42 -80.0204      43 -79.7961      44 -79.7961      45 -78.7467
      46 -78.7467      47 -79.6331      48 -79.6331      49 -80.0476      50 -78.0576
      51 -78.0576      52 -79.8303      53 -79.8303      54 -80.7479      55 -80.7479
      56 -78.5897      57 -78.5897      58 -77.8384      59 -75.7308      60 -75.7308
      61 -75.9794      62 -75.9794      63 -75.7778      64 -75.7778      65 -75.8070
      66 -75.8070      67 -75.8155      68 -75.8155      69 -76.0493      70 -76.0493
      71 -75.9196      72 -75.9196      73 -75.9796      74 -75.9796      75 -81.1541
      76 -79.7670      77 -81.5366      78 -77.2955      79 -77.2955      80 -80.9047
      81 -80.9047      82 -81.0098      83 -81.0098      84 -77.5779      85 -77.5779
      86 -79.4805      87 -42.5305      88 -43.7621      89 -41.1388      90 -41.1388
      91 -42.0702      92 -42.0702      93 -42.4091      94 -42.4091      95 -43.3848
      96 -43.3848      97 -44.3111      98 -44.3111      99 -44.4175     100 -44.4175
     101 -42.0633     102 -42.0633     103 -42.5016     104 -42.5016     105 -41.7478
     106 -41.6953     107 -44.8647     108 -44.1507     109 -43.4861     110 -45.3081
     111 -44.5256     112 -45.1407     113 -39.9177     114 -39.9177     115 -41.1245
     116 -41.1245     117 -44.9237     118 -44.9237     119 -43.8881     120 -43.8881
     121 -44.2480     122 -44.2480     123 -44.4966     124 -44.4966     125 -41.2178
     126 -41.2178     127 -40.4645     128 -40.4645     129 -41.8463     130 -42.7031
 
 
 
 E-fermi :  -2.0694     XC(G=0):  -4.1962     alpha+bet : -3.1975

 Fermi energy:        -2.0694076090

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0600      2.00000
      2     -31.8683      2.00000
      3     -31.1006      2.00000
      4     -31.1005      2.00000
      5     -30.6084      2.00000
      6     -30.2038      2.00000
      7     -29.9804      2.00000
      8     -29.9790      2.00000
      9     -28.7428      2.00000
     10     -28.7335      2.00000
     11     -27.9948      2.00000
     12     -27.9904      2.00000
     13     -26.1071      2.00000
     14     -25.6668      2.00000
     15     -25.6075      2.00000
     16     -25.5511      2.00000
     17     -25.5439      2.00000
     18     -25.5267      2.00000
     19     -25.3902      2.00000
     20     -25.3848      2.00000
     21     -24.7117      2.00000
     22     -24.6849      2.00000
     23     -24.6021      2.00000
     24     -24.6001      2.00000
     25     -24.5989      2.00000
     26     -24.5847      2.00000
     27     -24.5840      2.00000
     28     -24.4841      2.00000
     29     -24.4511      2.00000
     30     -24.4437      2.00000
     31     -24.4363      2.00000
     32     -24.2574      2.00000
     33     -24.2233      2.00000
     34     -24.2225      2.00000
     35     -23.9628      2.00000
     36     -23.9613      2.00000
     37     -23.7761      2.00000
     38     -23.7752      2.00000
     39     -23.7142      2.00000
     40     -23.6826      2.00000
     41     -23.6753      2.00000
     42     -23.2883      2.00000
     43     -23.2863      2.00000
     44     -22.7087      2.00000
     45     -22.7084      2.00000
     46     -22.5621      2.00000
     47     -22.2327      2.00000
     48     -22.2236      2.00000
     49     -21.8920      2.00000
     50     -21.8856      2.00000
     51     -20.5851      2.00000
     52     -20.5829      2.00000
     53     -20.5636      2.00000
     54     -20.5624      2.00000
     55     -20.4899      2.00000
     56     -20.4885      2.00000
     57     -20.4153      2.00000
     58     -20.4132      2.00000
     59     -20.1303      2.00000
     60     -20.1294      2.00000
     61     -20.0710      2.00000
     62     -20.0669      2.00000
     63     -18.5692      2.00000
     64     -17.8660      2.00000
     65     -16.9521      2.00000
     66     -16.8483      2.00000
     67     -16.7406      2.00000
     68     -16.3607      2.00000
     69     -15.8203      2.00000
     70     -15.7505      2.00000
     71     -15.5845      2.00000
     72     -15.5082      2.00000
     73     -15.4500      2.00000
     74     -15.4281      2.00000
     75     -15.1515      2.00000
     76     -15.1475      2.00000
     77     -14.6267      2.00000
     78     -14.6220      2.00000
     79     -14.5895      2.00000
     80     -14.5854      2.00000
     81     -14.5698      2.00000
     82     -14.5642      2.00000
     83     -14.3808      2.00000
     84     -14.1940      2.00000
     85     -14.1282      2.00000
     86     -14.0883      2.00000
     87     -14.0758      2.00000
     88     -14.0752      2.00000
     89     -13.9237      2.00000
     90     -13.9145      2.00000
     91     -13.7535      2.00000
     92     -13.7095      2.00000
     93     -13.6839      2.00000
     94     -13.6308      2.00000
     95     -13.5795      2.00000
     96     -13.5755      2.00000
     97     -13.5691      2.00000
     98     -13.5132      2.00000
     99     -13.4854      2.00000
    100     -13.4353      2.00000
    101     -13.4333      2.00000
    102     -13.3521      2.00000
    103     -13.2780      2.00000
    104     -13.2406      2.00000
    105     -13.2013      2.00000
    106     -13.1732      2.00000
    107     -12.5558      2.00000
    108     -12.3930      2.00000
    109     -12.3024      2.00000
    110     -12.2486      2.00000
    111     -12.1240      2.00000
    112     -11.9982      2.00000
    113     -11.7702      2.00000
    114     -11.6941      2.00000
    115     -11.6733      2.00000
    116     -11.5949      2.00000
    117     -11.5027      2.00000
    118     -11.4607      2.00000
    119     -11.4300      2.00000
    120     -11.3868      2.00000
    121     -11.3686      2.00000
    122     -11.1805      2.00000
    123     -11.1082      2.00000
    124     -11.0490      2.00000
    125     -10.9737      2.00000
    126     -10.9610      2.00000
    127     -10.8418      2.00000
    128     -10.8182      2.00000
    129     -10.7411      2.00000
    130     -10.5831      2.00000
    131     -10.5614      2.00000
    132     -10.4678      2.00000
    133     -10.4261      2.00000
    134     -10.4176      2.00000
    135     -10.3827      2.00000
    136     -10.3398      2.00000
    137     -10.1913      2.00000
    138     -10.0813      2.00000
    139     -10.0051      2.00000
    140      -9.9780      2.00000
    141      -9.9675      2.00000
    142      -9.9192      2.00000
    143      -9.8204      2.00000
    144      -9.8174      2.00000
    145      -9.5063      2.00000
    146      -9.4158      2.00000
    147      -9.3766      2.00000
    148      -9.2926      2.00000
    149      -9.1789      2.00000
    150      -9.1756      2.00000
    151      -8.8083      2.00000
    152      -8.7580      2.00000
    153      -8.6046      2.00000
    154      -8.5661      2.00000
    155      -8.4292      2.00000
    156      -8.4276      2.00000
    157      -8.3629      2.00000
    158      -8.3579      2.00000
    159      -8.2815      2.00000
    160      -8.2681      2.00000
    161      -8.2066      2.00000
    162      -8.1990      2.00000
    163      -8.1113      2.00000
    164      -8.0521      2.00000
    165      -8.0284      2.00000
    166      -8.0168      2.00000
    167      -7.9951      2.00000
    168      -7.9786      2.00000
    169      -7.9100      2.00000
    170      -7.9063      2.00000
    171      -7.8781      2.00000
    172      -7.8650      2.00000
    173      -7.8517      2.00000
    174      -7.8055      2.00000
    175      -7.8015      2.00000
    176      -7.7075      2.00000
    177      -7.6726      2.00000
    178      -7.6406      2.00000
    179      -7.6186      2.00000
    180      -7.5600      2.00000
    181      -7.5477      2.00000
    182      -7.4933      2.00000
    183      -7.4911      2.00000
    184      -7.4270      2.00000
    185      -7.4211      2.00000
    186      -7.4118      2.00000
    187      -7.3849      2.00000
    188      -7.3175      2.00000
    189      -7.2978      2.00000
    190      -7.2734      2.00000
    191      -7.2712      2.00000
    192      -7.2310      2.00000
    193      -7.2056      2.00000
    194      -7.1970      2.00000
    195      -7.0847      2.00000
    196      -6.9937      2.00000
    197      -6.9462      2.00000
    198      -6.8208      2.00000
    199      -6.8193      2.00000
    200      -6.7975      2.00000
    201      -6.7554      2.00000
    202      -6.5457      2.00000
    203      -6.5299      2.00000
    204      -6.4829      2.00000
    205      -6.4811      2.00000
    206      -6.4483      2.00000
    207      -6.3755      2.00000
    208      -6.3224      2.00000
    209      -6.2853      2.00000
    210      -6.2492      2.00000
    211      -6.2132      2.00000
    212      -6.1625      2.00000
    213      -6.0395      2.00000
    214      -5.9459      2.00000
    215      -5.8875      2.00000
    216      -5.7594      2.00000
    217      -5.7587      2.00000
    218      -5.6888      2.00000
    219      -5.6587      2.00000
    220      -5.6428      2.00000
    221      -5.6204      2.00000
    222      -5.4788      2.00000
    223      -5.4663      2.00000
    224      -5.4119      2.00000
    225      -5.3540      2.00000
    226      -5.2865      2.00000
    227      -5.2190      2.00000
    228      -5.1420      2.00000
    229      -5.1228      2.00000
    230      -5.0863      2.00000
    231      -5.0682      2.00000
    232      -5.0166      2.00000
    233      -4.9141      2.00000
    234      -4.8782      2.00000
    235      -4.8460      2.00000
    236      -4.8099      2.00000
    237      -4.8025      2.00000
    238      -4.7480      2.00000
    239      -4.6773      2.00000
    240      -4.6356      2.00000
    241      -4.5219      2.00000
    242      -4.5206      2.00000
    243      -4.4869      2.00000
    244      -4.4766      2.00000
    245      -4.4302      2.00000
    246      -4.3849      2.00000
    247      -4.3229      2.00000
    248      -4.3009      2.00000
    249      -4.2983      2.00000
    250      -4.2769      2.00000
    251      -4.2648      2.00000
    252      -4.2312      2.00000
    253      -4.1618      2.00000
    254      -4.1274      2.00000
    255      -4.1143      2.00000
    256      -4.0957      2.00000
    257      -4.0627      2.00000
    258      -4.0050      2.00000
    259      -3.9638      2.00000
    260      -3.9315      2.00000
    261      -3.9014      2.00000
    262      -3.8759      2.00000
    263      -3.7983      2.00000
    264      -3.7762      2.00000
    265      -3.7224      2.00000
    266      -3.6831      2.00000
    267      -3.6296      2.00000
    268      -3.5329      2.00000
    269      -2.5134      2.00000
    270      -2.4619      2.00000
    271      -2.3691      2.00000
    272      -2.3525      2.00000
    273      -2.2670      2.00000
    274      -2.2494      2.00000
    275      -2.1996      1.99977
    276      -2.1868      1.99910
    277      -2.1501      1.97756
    278      -2.1294      1.91020
    279      -2.1182      1.83204
    280      -2.0963      1.55288
    281      -2.0935      1.50469
    282      -1.0611      0.00000
    283      -0.3521      0.00000
    284      -0.0426      0.00000
    285       0.2394      0.00000
    286       0.3944      0.00000
    287       0.4151      0.00000
    288       0.7308      0.00000
    289       0.9943      0.00000
    290       1.1060      0.00000
    291       1.1890      0.00000
    292       1.4413      0.00000
    293       1.5821      0.00000
    294       1.5882      0.00000
    295       1.8047      0.00000
    296       1.9139      0.00000
    297       1.9456      0.00000
    298       2.0891      0.00000
    299       2.1322      0.00000
    300       2.1986      0.00000
    301       2.2532      0.00000
    302       2.3143      0.00000
    303       2.3739      0.00000
    304       2.3876      0.00000
    305       2.4703      0.00000
    306       2.5674      0.00000
    307       2.5751      0.00000
    308       2.6342      0.00000
    309       2.6599      0.00000
    310       2.7335      0.00000
    311       2.7815      0.00000
    312       2.8141      0.00000
    313       2.8281      0.00000
    314       2.9058      0.00000
    315       2.9267      0.00000
    316       2.9713      0.00000
    317       3.0489      0.00000
    318       3.1190      0.00000
    319       3.1476      0.00000
    320       3.1517      0.00000
    321       3.2006      0.00000
    322       3.2608      0.00000
    323       3.3030      0.00000
    324       3.3075      0.00000
    325       3.3873      0.00000
    326       3.4329      0.00000
    327       3.4383      0.00000
    328       3.4576      0.00000
    329       3.5249      0.00000
    330       3.5800      0.00000
    331       3.5890      0.00000
    332       3.6306      0.00000
    333       3.7002      0.00000
    334       3.7042      0.00000
    335       3.7559      0.00000
    336       3.8102      0.00000
    337       3.8170      0.00000
    338       3.8290      0.00000
    339       3.8799      0.00000
    340       3.8953      0.00000
    341       3.9111      0.00000
    342       3.9176      0.00000
    343       3.9465      0.00000
    344       3.9932      0.00000
    345       3.9986      0.00000
    346       4.0443      0.00000
    347       4.0925      0.00000
    348       4.1426      0.00000
    349       4.1989      0.00000
    350       4.2088      0.00000
    351       4.2378      0.00000
    352       4.2950      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0600      2.00000
      2     -31.8683      2.00000
      3     -31.1006      2.00000
      4     -31.1005      2.00000
      5     -30.6084      2.00000
      6     -30.2038      2.00000
      7     -29.9804      2.00000
      8     -29.9790      2.00000
      9     -28.7428      2.00000
     10     -28.7335      2.00000
     11     -27.9949      2.00000
     12     -27.9906      2.00000
     13     -26.1071      2.00000
     14     -25.6667      2.00000
     15     -25.6075      2.00000
     16     -25.5515      2.00000
     17     -25.5446      2.00000
     18     -25.5264      2.00000
     19     -25.3898      2.00000
     20     -25.3843      2.00000
     21     -24.7112      2.00000
     22     -24.6839      2.00000
     23     -24.6022      2.00000
     24     -24.6006      2.00000
     25     -24.5995      2.00000
     26     -24.5840      2.00000
     27     -24.5833      2.00000
     28     -24.4875      2.00000
     29     -24.4541      2.00000
     30     -24.4402      2.00000
     31     -24.4330      2.00000
     32     -24.2576      2.00000
     33     -24.2244      2.00000
     34     -24.2235      2.00000
     35     -23.9626      2.00000
     36     -23.9611      2.00000
     37     -23.7762      2.00000
     38     -23.7754      2.00000
     39     -23.7135      2.00000
     40     -23.6831      2.00000
     41     -23.6752      2.00000
     42     -23.2883      2.00000
     43     -23.2863      2.00000
     44     -22.7088      2.00000
     45     -22.7084      2.00000
     46     -22.5621      2.00000
     47     -22.2422      2.00000
     48     -22.2328      2.00000
     49     -21.8796      2.00000
     50     -21.8736      2.00000
     51     -20.5852      2.00000
     52     -20.5830      2.00000
     53     -20.5628      2.00000
     54     -20.5616      2.00000
     55     -20.4894      2.00000
     56     -20.4880      2.00000
     57     -20.4162      2.00000
     58     -20.4141      2.00000
     59     -20.1347      2.00000
     60     -20.1335      2.00000
     61     -20.0710      2.00000
     62     -20.0669      2.00000
     63     -18.5693      2.00000
     64     -17.8658      2.00000
     65     -16.9526      2.00000
     66     -16.8485      2.00000
     67     -16.7406      2.00000
     68     -16.3598      2.00000
     69     -15.8204      2.00000
     70     -15.7504      2.00000
     71     -15.5844      2.00000
     72     -15.5087      2.00000
     73     -15.4503      2.00000
     74     -15.4282      2.00000
     75     -15.1509      2.00000
     76     -15.1475      2.00000
     77     -14.6258      2.00000
     78     -14.6218      2.00000
     79     -14.5878      2.00000
     80     -14.5845      2.00000
     81     -14.5696      2.00000
     82     -14.5639      2.00000
     83     -14.3724      2.00000
     84     -14.1940      2.00000
     85     -14.1353      2.00000
     86     -14.0766      2.00000
     87     -14.0756      2.00000
     88     -14.0569      2.00000
     89     -13.9410      2.00000
     90     -13.9262      2.00000
     91     -13.7540      2.00000
     92     -13.7100      2.00000
     93     -13.6868      2.00000
     94     -13.6295      2.00000
     95     -13.5839      2.00000
     96     -13.5791      2.00000
     97     -13.5755      2.00000
     98     -13.5142      2.00000
     99     -13.4851      2.00000
    100     -13.4350      2.00000
    101     -13.4337      2.00000
    102     -13.3510      2.00000
    103     -13.3129      2.00000
    104     -13.2443      2.00000
    105     -13.1655      2.00000
    106     -13.1498      2.00000
    107     -12.5607      2.00000
    108     -12.3502      2.00000
    109     -12.3064      2.00000
    110     -12.2865      2.00000
    111     -12.1222      2.00000
    112     -12.0172      2.00000
    113     -11.7625      2.00000
    114     -11.7214      2.00000
    115     -11.7050      2.00000
    116     -11.6507      2.00000
    117     -11.4946      2.00000
    118     -11.4611      2.00000
    119     -11.4280      2.00000
    120     -11.3309      2.00000
    121     -11.2997      2.00000
    122     -11.1698      2.00000
    123     -11.1082      2.00000
    124     -10.9629      2.00000
    125     -10.8640      2.00000
    126     -10.8524      2.00000
    127     -10.8463      2.00000
    128     -10.8085      2.00000
    129     -10.7376      2.00000
    130     -10.5982      2.00000
    131     -10.5828      2.00000
    132     -10.4541      2.00000
    133     -10.4482      2.00000
    134     -10.4144      2.00000
    135     -10.3820      2.00000
    136     -10.3761      2.00000
    137     -10.3296      2.00000
    138     -10.1827      2.00000
    139     -10.1627      2.00000
    140     -10.0833      2.00000
    141      -9.9899      2.00000
    142      -9.9725      2.00000
    143      -9.9471      2.00000
    144      -9.9047      2.00000
    145      -9.4152      2.00000
    146      -9.3862      2.00000
    147      -9.1263      2.00000
    148      -9.1180      2.00000
    149      -9.1150      2.00000
    150      -9.0575      2.00000
    151      -8.8415      2.00000
    152      -8.8059      2.00000
    153      -8.5859      2.00000
    154      -8.5008      2.00000
    155      -8.5000      2.00000
    156      -8.4592      2.00000
    157      -8.4141      2.00000
    158      -8.3846      2.00000
    159      -8.2969      2.00000
    160      -8.2863      2.00000
    161      -8.2230      2.00000
    162      -8.1989      2.00000
    163      -8.1201      2.00000
    164      -8.0944      2.00000
    165      -8.0808      2.00000
    166      -8.0268      2.00000
    167      -7.9700      2.00000
    168      -7.9559      2.00000
    169      -7.9107      2.00000
    170      -7.9098      2.00000
    171      -7.8370      2.00000
    172      -7.8129      2.00000
    173      -7.8052      2.00000
    174      -7.7989      2.00000
    175      -7.7688      2.00000
    176      -7.7251      2.00000
    177      -7.6953      2.00000
    178      -7.6320      2.00000
    179      -7.6030      2.00000
    180      -7.5686      2.00000
    181      -7.5670      2.00000
    182      -7.4974      2.00000
    183      -7.4409      2.00000
    184      -7.4357      2.00000
    185      -7.4268      2.00000
    186      -7.4216      2.00000
    187      -7.4024      2.00000
    188      -7.3048      2.00000
    189      -7.3028      2.00000
    190      -7.2661      2.00000
    191      -7.2593      2.00000
    192      -7.2317      2.00000
    193      -7.2189      2.00000
    194      -7.2122      2.00000
    195      -7.0958      2.00000
    196      -7.0102      2.00000
    197      -6.9447      2.00000
    198      -6.8380      2.00000
    199      -6.8361      2.00000
    200      -6.7919      2.00000
    201      -6.7462      2.00000
    202      -6.5283      2.00000
    203      -6.5168      2.00000
    204      -6.4803      2.00000
    205      -6.4653      2.00000
    206      -6.4176      2.00000
    207      -6.4000      2.00000
    208      -6.3336      2.00000
    209      -6.2768      2.00000
    210      -6.2457      2.00000
    211      -6.2129      2.00000
    212      -6.1693      2.00000
    213      -6.0309      2.00000
    214      -5.9406      2.00000
    215      -5.8878      2.00000
    216      -5.7608      2.00000
    217      -5.7515      2.00000
    218      -5.6736      2.00000
    219      -5.6470      2.00000
    220      -5.6358      2.00000
    221      -5.6071      2.00000
    222      -5.4818      2.00000
    223      -5.4589      2.00000
    224      -5.4008      2.00000
    225      -5.3498      2.00000
    226      -5.2830      2.00000
    227      -5.2300      2.00000
    228      -5.1490      2.00000
    229      -5.1200      2.00000
    230      -5.0857      2.00000
    231      -5.0585      2.00000
    232      -5.0250      2.00000
    233      -4.9402      2.00000
    234      -4.8917      2.00000
    235      -4.8441      2.00000
    236      -4.8084      2.00000
    237      -4.7883      2.00000
    238      -4.7591      2.00000
    239      -4.7553      2.00000
    240      -4.7306      2.00000
    241      -4.5053      2.00000
    242      -4.4937      2.00000
    243      -4.4755      2.00000
    244      -4.4606      2.00000
    245      -4.4299      2.00000
    246      -4.3566      2.00000
    247      -4.3504      2.00000
    248      -4.3171      2.00000
    249      -4.3044      2.00000
    250      -4.2680      2.00000
    251      -4.2598      2.00000
    252      -4.2431      2.00000
    253      -4.1624      2.00000
    254      -4.1158      2.00000
    255      -4.1049      2.00000
    256      -4.0685      2.00000
    257      -4.0479      2.00000
    258      -4.0122      2.00000
    259      -3.9755      2.00000
    260      -3.9457      2.00000
    261      -3.9245      2.00000
    262      -3.9101      2.00000
    263      -3.8003      2.00000
    264      -3.7894      2.00000
    265      -3.7355      2.00000
    266      -3.6779      2.00000
    267      -3.6251      2.00000
    268      -3.5358      2.00000
    269      -2.5159      2.00000
    270      -2.4644      2.00000
    271      -2.3658      2.00000
    272      -2.3492      2.00000
    273      -2.2538      2.00000
    274      -2.2375      2.00000
    275      -2.2034      1.99985
    276      -2.1884      1.99924
    277      -2.1606      1.99007
    278      -2.1393      1.95185
    279      -2.1157      1.80968
    280      -2.0918      1.47282
    281      -1.9401      0.00025
    282      -0.8302      0.00000
    283      -0.4430      0.00000
    284      -0.2565      0.00000
    285      -0.1649      0.00000
    286       0.1554      0.00000
    287       0.7755      0.00000
    288       0.9315      0.00000
    289       1.0632      0.00000
    290       1.2114      0.00000
    291       1.2501      0.00000
    292       1.3920      0.00000
    293       1.4884      0.00000
    294       1.5911      0.00000
    295       1.7986      0.00000
    296       1.9035      0.00000
    297       1.9438      0.00000
    298       2.0151      0.00000
    299       2.1409      0.00000
    300       2.1507      0.00000
    301       2.2655      0.00000
    302       2.4011      0.00000
    303       2.4559      0.00000
    304       2.5082      0.00000
    305       2.5386      0.00000
    306       2.5916      0.00000
    307       2.6729      0.00000
    308       2.7032      0.00000
    309       2.7457      0.00000
    310       2.8077      0.00000
    311       2.8182      0.00000
    312       2.8401      0.00000
    313       2.8416      0.00000
    314       2.9141      0.00000
    315       2.9537      0.00000
    316       3.0311      0.00000
    317       3.0333      0.00000
    318       3.1161      0.00000
    319       3.1568      0.00000
    320       3.1808      0.00000
    321       3.2198      0.00000
    322       3.2723      0.00000
    323       3.2727      0.00000
    324       3.3134      0.00000
    325       3.3306      0.00000
    326       3.4072      0.00000
    327       3.4347      0.00000
    328       3.4356      0.00000
    329       3.4802      0.00000
    330       3.4984      0.00000
    331       3.5306      0.00000
    332       3.5494      0.00000
    333       3.6083      0.00000
    334       3.6399      0.00000
    335       3.6733      0.00000
    336       3.6745      0.00000
    337       3.7498      0.00000
    338       3.7638      0.00000
    339       3.8166      0.00000
    340       3.8544      0.00000
    341       3.8621      0.00000
    342       3.9402      0.00000
    343       3.9665      0.00000
    344       3.9770      0.00000
    345       4.0205      0.00000
    346       4.0561      0.00000
    347       4.0964      0.00000
    348       4.1373      0.00000
    349       4.1789      0.00000
    350       4.1930      0.00000
    351       4.1984      0.00000
    352       4.2444      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.642  -0.327  -0.000  -0.002   0.003  -0.000  -0.002   0.003
 -0.327  -1.844  -0.000  -0.003   0.004  -0.000  -0.003   0.004
 -0.000  -0.000 -17.300  -0.000  -0.000 -17.034  -0.000  -0.000
 -0.002  -0.003  -0.000 -17.317  -0.004  -0.000 -17.050  -0.003
  0.003   0.004  -0.000  -0.004 -17.319  -0.000  -0.003 -17.053
 -0.000  -0.000 -17.034  -0.000  -0.000 -16.765  -0.000  -0.000
 -0.002  -0.003  -0.000 -17.050  -0.003  -0.000 -16.781  -0.003
  0.003   0.004  -0.000  -0.003 -17.053  -0.000  -0.003 -16.783
 -0.000  -0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000  -0.002  -0.000  -0.000  -0.002  -0.000  -0.000
 -0.003  -0.001   0.000  -0.003  -0.002   0.000  -0.003  -0.002
 -0.003  -0.001  -0.000   0.004  -0.002  -0.000   0.003  -0.002
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.043   0.063   0.000   0.044  -0.064   0.000   0.000   0.002   0.002   0.005
 -0.006   0.197   0.000   0.090  -0.170   0.000  -0.066   0.131   0.000   0.000  -0.009  -0.011  -0.018
  0.000   0.000   4.037   0.000   0.000  -1.902   0.000   0.000  -0.066   0.072   0.000   0.000   0.000
 -0.043   0.090   0.000   2.723  -0.386   0.000  -0.788   0.340   0.000   0.000   0.000  -0.018  -0.046
  0.063  -0.170   0.000  -0.386   2.549   0.000   0.340  -0.642   0.000   0.000   0.027  -0.017   0.001
  0.000   0.000  -1.902   0.000   0.000   1.783   0.000   0.000   0.053  -0.060   0.000   0.000   0.000
  0.044  -0.066   0.000  -0.788   0.340   0.000   0.862  -0.296   0.000   0.000   0.005   0.010   0.040
 -0.064   0.131   0.000   0.340  -0.642   0.000  -0.296   0.742   0.000   0.000  -0.020   0.017  -0.008
  0.000   0.000  -0.066   0.000   0.000   0.053   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.072   0.000   0.000  -0.060   0.000   0.000  -0.003   0.009   0.000   0.000   0.000
  0.002  -0.009   0.000   0.000   0.027   0.000   0.005  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.011   0.000  -0.018  -0.017   0.000   0.010   0.017   0.000   0.000  -0.001   0.003   0.002
  0.005  -0.018   0.000  -0.046   0.001   0.000   0.040  -0.008   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196445
  Edisp (eV):   -8.22621

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89421.41107 88117.61945************     0.00000    -0.00000    77.67733
  Hartree 98503.37647 97886.17293-86584.35596    -0.00000    -0.00000   115.02550
  E(xc)   -2500.82236 -2505.06527 -2505.96610     0.00000    -0.00000    -0.02854
  Local  ************************178905.77905    -0.00000     0.00000  -196.08460
  n-local  -662.25375  -677.17889  -680.83190     0.00000     0.00000    -3.49823
  augment   149.40619   159.80797   162.77073    -0.00000     0.00000    -1.28075
  Kinetic 10093.72330 10291.55200 10297.51183    -0.00000    -0.00000     6.58530
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.33251    -9.23222    -6.96858     0.00000     0.00000     0.31816
  -------------------------------------------------------------------------------------
  Total      -4.15636     4.50833    -4.91279     0.00000     0.00000    -1.28584
  in kB      -1.80736     1.96041    -2.13629     0.00000     0.00000    -0.55914
  external pressure =       -0.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.164E+03 -.174E-11 0.806E+03   -.163E+03 0.249E-13 -.808E+03   -.164E+01 0.000E+00 0.104E+01   -.557E-01 0.517E-12 0.887E-01
   -.149E+03 0.476E-11 -.316E+02   0.149E+03 0.324E-12 0.284E+02   -.212E+00 0.000E+00 0.307E+01   -.209E-01 -.298E-12 0.757E-01
   0.457E+02 -.466E+02 0.137E+03   -.458E+02 0.462E+02 -.141E+03   0.883E-01 0.304E+00 0.337E+01   -.131E-01 0.316E-01 0.321E-01
   0.457E+02 0.466E+02 0.137E+03   -.458E+02 -.462E+02 -.141E+03   0.883E-01 -.304E+00 0.337E+01   -.131E-01 -.316E-01 0.321E-01
   -.104E+03 0.189E-11 0.239E+02   0.104E+03 0.674E-12 -.252E+02   -.290E-01 0.000E+00 0.122E+01   0.251E-01 0.446E-13 0.517E-01
   0.165E+03 -.598E-12 0.111E+04   -.161E+03 0.622E-13 -.111E+04   -.367E+01 0.000E+00 0.184E+00   0.506E-01 -.168E-12 -.137E-01
   -.935E+02 -.111E+03 0.929E+03   0.937E+02 0.111E+03 -.930E+03   -.278E+00 0.375E+00 0.995E+00   0.109E+00 -.453E-01 0.455E-01
   -.935E+02 0.111E+03 0.929E+03   0.937E+02 -.111E+03 -.930E+03   -.278E+00 -.375E+00 0.995E+00   0.109E+00 0.453E-01 0.455E-01
   0.533E+01 -.125E+02 0.872E+02   -.544E+01 0.126E+02 -.891E+02   0.145E+00 -.235E+00 0.179E+01   -.651E-03 0.106E-01 0.246E-01
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   0.648E+02 0.440E+02 -.124E+03   -.708E+02 -.488E+02 0.124E+03   0.616E+01 0.476E+01 0.481E+00   0.878E-02 -.334E-02 0.216E-02
   0.648E+02 -.440E+02 -.124E+03   -.708E+02 0.488E+02 0.124E+03   0.616E+01 -.476E+01 0.481E+00   0.878E-02 0.334E-02 0.216E-02
   -.543E+02 0.437E+02 -.168E+03   0.601E+02 -.481E+02 0.171E+03   -.594E+01 0.440E+01 -.252E+01   0.536E-02 -.895E-02 -.293E-03
   -.543E+02 -.437E+02 -.168E+03   0.601E+02 0.481E+02 0.171E+03   -.594E+01 -.440E+01 -.252E+01   0.536E-02 0.895E-02 -.293E-03
   -.214E+02 0.747E+02 0.812E+02   0.245E+02 -.814E+02 -.826E+02   -.311E+01 0.685E+01 0.144E+01   -.433E-02 -.508E-02 0.411E-02
   -.214E+02 -.747E+02 0.812E+02   0.245E+02 0.814E+02 -.826E+02   -.311E+01 -.685E+01 0.144E+01   -.433E-02 0.508E-02 0.411E-02
   0.271E+02 0.401E+01 0.126E+03   -.318E+02 -.356E+01 -.131E+03   0.478E+01 -.475E+00 0.509E+01   -.108E-01 -.750E-02 0.228E-02
   0.271E+02 -.401E+01 0.126E+03   -.318E+02 0.356E+01 -.131E+03   0.478E+01 0.475E+00 0.509E+01   -.108E-01 0.750E-02 0.228E-02
   0.151E+02 -.333E-12 -.337E+02   -.165E+02 0.153E-13 0.378E+02   0.160E+01 0.000E+00 -.438E+01   -.470E-03 0.321E-13 0.298E-02
   0.733E+02 -.354E-13 -.148E+02   -.800E+02 0.234E-13 0.113E+02   0.686E+01 0.000E+00 0.350E+01   -.191E-02 0.105E-13 0.143E-02
 -----------------------------------------------------------------------------------------------
   0.523E+02 0.160E-10 -.219E+03   -.682E-12 0.760E-13 0.176E-11   -.524E+02 0.000E+00 0.217E+03   0.156E+00 0.606E-11 0.247E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.25002      8.02780      1.40403         0.047360      0.000000      0.044610
      4.59806      8.02780      5.49068        -0.057589      0.000000     -0.001037
      5.35129     13.09755      4.12995        -0.036517     -0.015845      0.061174
      5.35129      2.95805      4.12995        -0.036517      0.015845      0.061174
      1.10368      0.00000      5.11391        -0.009266      0.000000     -0.011822
      2.58380      0.00000      0.12448        -0.091320      0.000000      0.026675
      2.82532      5.56291      1.25417         0.017217     -0.070543      0.032779
      2.82532     10.49269      1.25417         0.017217      0.070543      0.032779
      9.46297     11.95864      2.93881         0.058403     -0.022321      0.001951
      9.46297      4.09696      2.93881         0.058403      0.022321      0.001951
      1.22149     11.91350      8.61412        -0.043387      0.005084      0.011795
      1.22149      4.14210      8.61412        -0.043387     -0.005084      0.011795
      7.77313      0.00000      8.96090        -0.073972      0.000000     -0.078295
      3.24122      8.02780      9.21033        -0.025417      0.000000     -0.024607
      5.58932     12.41415      8.16405        -0.165908      0.131396     -0.124709
      5.58932      3.64145      8.16405        -0.165908     -0.131396     -0.124709
      8.44293     13.28922      7.26891        -0.162925     -0.011832      0.181748
      8.44293      2.76638      7.26891        -0.162925      0.011832      0.181748
      3.52690     10.79238      7.67105        -0.157367     -0.081280     -0.236743
      3.52690      5.26322      7.67105        -0.157367      0.081280     -0.236743
      9.22282      5.44211      0.62739         0.086888      0.013352      0.049957
      9.22282     10.61349      0.62739         0.086888     -0.013352      0.049957
      4.66874      2.81821      0.90590        -0.693400      0.083097      0.061091
      4.66874     13.23739      0.90590        -0.693400     -0.083097      0.061091
      1.36694      8.02780      5.37898        -0.015414      0.000000      0.044223
      8.19427      8.02780     10.01712         0.036569      0.000000     -0.166142
      3.32754     14.21075      6.68808         0.116031     -0.055539      0.103969
      3.32754      1.84485      6.68808         0.116031      0.055539      0.103969
      6.93121      0.00000      4.80705        -0.094822      0.000000      0.193988
      0.01452      0.00000      2.25671        -0.058212      0.000000     -0.154249
      5.46520      6.06460      3.49600         0.035073     -0.041020     -0.005526
      5.46520      9.99100      3.49600         0.035073      0.041020     -0.005526
      3.55337     11.59161      8.95404        -0.002607      0.159574      0.074215
      3.55337      4.46399      8.95404        -0.002607     -0.159574      0.074215
      8.92886     12.08204      8.03904         0.028643      0.073508     -0.070851
      8.92886      3.97356      8.03904         0.028643     -0.073508     -0.070851
      6.99577     13.10462      6.99508        -0.169531     -0.042844     -0.003348
      6.99577      2.95098      6.99508        -0.169531      0.042844     -0.003348
      8.56421     14.45632      8.26726         0.009711     -0.002838     -0.045268
      8.56421      1.59928      8.26726         0.009711      0.002838     -0.045268
      3.92698      9.38379      7.97933         0.029176     -0.026215      0.042670
      3.92698      6.67181      7.97933         0.029176      0.026215      0.042670
      2.13875     10.86259      7.15101         0.152708     -0.049306      0.016335
      2.13875      5.19301      7.15101         0.152708      0.049306      0.016335
      9.22851     13.57731      6.10259         0.220028      0.026020     -0.118920
      9.22851      2.47829      6.10259         0.220028     -0.026020     -0.118920
      4.54949     11.32909      6.75881         0.123286      0.067664     -0.052385
      4.54949      4.72651      6.75881         0.123286     -0.067664     -0.052385
      1.40957      8.02780      8.40836         0.307102      0.000000     -0.243553
      8.20340     10.93361      4.41943         0.091715      0.052712      0.033961
      8.20340      5.12199      4.41943         0.091715     -0.052712      0.033961
      1.52399     13.88355      8.94045         0.060455     -0.124462      0.088001
      1.52399      2.17205      8.94045         0.060455      0.124462      0.088001
      6.33890     10.67385      9.08474         0.122454      0.219730     -0.068935
      6.33890      5.38175      9.08474         0.122454     -0.219730     -0.068935
      1.41977     11.00067      4.10570         0.036013     -0.066659     -0.078480
      1.41977      5.05493      4.10570         0.036013      0.066659     -0.078480
      3.02608      8.02780      2.37005        -0.238880      0.000000      0.159836
      4.86019      4.18952      0.40649         0.166428     -0.111943     -0.063542
      4.86019     11.86608      0.40649         0.166428      0.111943     -0.063542
      9.41446      3.96361      0.88508        -0.040052     -0.120631      0.054278
      9.41446     12.09199      0.88508        -0.040052      0.120631      0.054278
      0.68640      5.92437     -0.25737         0.009604      0.181279     -0.152361
      0.68640     10.13123     -0.25737         0.009604     -0.181279     -0.152361
      7.87827      5.73927      0.12703         0.030855      0.122542     -0.013466
      7.87827     10.31633      0.12703         0.030855     -0.122542     -0.013466
      4.22294      1.90990     -0.16501         0.125109      0.013986     -0.018816
      4.22294     14.14570     -0.16501         0.125109     -0.013986     -0.018816
      5.87619      2.29468      1.59388         0.417236     -0.073705      0.017370
      5.87619     13.76092      1.59388         0.417236      0.073705      0.017370
      9.40413      6.03641      2.04660        -0.069244     -0.057707     -0.201124
      9.40413     10.01919      2.04660        -0.069244      0.057707     -0.201124
      3.58255      2.85433      2.00455         0.310971      0.091731     -0.055283
      3.58255     13.20127      2.00455         0.310971     -0.091731     -0.055283
      4.95801      8.02780     10.45517        -0.024132      0.000000     -0.088639
      6.21470      0.00000     10.15563        -0.110430      0.000000      0.311526
     -0.48946      0.00000     10.57587         0.409629      0.000000      0.474872
      1.33567      2.59646      3.03921        -0.110125     -0.002708      0.134417
      1.33567     13.45914      3.03921        -0.110125      0.002708      0.134417
      5.87184     13.46744      9.85756        -0.033954     -0.175134      0.176588
      5.87184      2.58816      9.85756        -0.033954      0.175134      0.176588
      0.77415     10.60047     10.11628         0.035655     -0.084479     -0.056272
      0.77415      5.45513     10.11628         0.035655      0.084479     -0.056272
      8.04089      2.57924      3.00725        -0.224432     -0.023225     -0.317232
      8.04089     13.47636      3.00725        -0.224432      0.023225     -0.317232
      5.63632      0.00000      7.53576         0.061228      0.000000      0.378476
      1.35908      8.02780      7.38281        -0.076632      0.000000      0.111870
      0.51018      8.02780      8.78357        -0.419025      0.000000      0.069881
      7.31986     10.64772      4.03955        -0.032723     -0.018882      0.023025
      7.31986      5.40788      4.03955        -0.032723      0.018882      0.023025
      8.70799     10.09852      4.45499        -0.048035      0.019753     -0.010794
      8.70799      5.95708      4.45499        -0.048035     -0.019753     -0.010794
      2.19112     14.12636      8.19111        -0.028890      0.077231      0.063655
      2.19112      1.92924      8.19111        -0.028890     -0.077231      0.063655
      0.65280     14.29267      8.69250        -0.010917      0.060875      0.024489
      0.65280      1.76293      8.69250        -0.010917     -0.060875      0.024489
      7.25772     10.35739      8.97642        -0.005467      0.104663     -0.038729
      7.25772      5.69821      8.97642        -0.005467     -0.104663     -0.038729
      5.77330      9.88903      8.95075        -0.105300     -0.000801     -0.001315
      5.77330      6.16657      8.95075        -0.105300      0.000801     -0.001315
      1.39414     10.06611      4.41730        -0.036105      0.001101      0.013008
      1.39414      5.98949      4.41730        -0.036105     -0.001101      0.013008
      1.74336     11.52305      4.85630         0.101575      0.101394      0.088755
      1.74336      4.53255      4.85630         0.101575     -0.101394      0.088755
      2.44806      8.02780      3.16340         0.062538      0.000000     -0.176699
      3.94330      8.02780      2.70577         0.113618      0.000000      0.095898
      4.78419      8.02780     11.41451        -0.010745      0.000000      0.091333
      5.95525      8.02780     10.34881         0.034692      0.000000     -0.039457
      5.40956      0.00000      8.49187        -0.018925      0.000000     -0.007555
     -0.73543      0.00000     11.52310         0.031432      0.000000     -0.396209
      5.36617      0.00000     10.63297         0.326706      0.000000     -0.093962
      0.49380      0.00000     10.53583        -0.484396      0.000000     -0.094297
      2.20148      2.68029      2.47337        -0.170257      0.074143      0.294422
      2.20148     13.37531      2.47337        -0.170257     -0.074143      0.294422
      0.91965      1.75163      2.74028         0.061859      0.052922     -0.120768
      0.91965     14.30397      2.74028         0.061859     -0.052922     -0.120768
      5.78190     13.02609     10.71814        -0.002718     -0.112918     -0.106972
      5.78190      3.02951     10.71814        -0.002718      0.112918     -0.106972
      6.09564     14.43251     10.03506        -0.089515      0.088558     -0.154785
      6.09564      1.62309     10.03506        -0.089515     -0.088558     -0.154785
      0.00121      9.98148     10.04936         0.098514      0.043878      0.052668
      0.00121      6.07412     10.04936         0.098514     -0.043878      0.052668
      1.51809     10.02791     10.42335        -0.100118      0.051315      0.082186
      1.51809      6.02769     10.42335        -0.100118     -0.051315      0.082186
      8.44592      1.69471      2.81352        -0.085808      0.173656      0.084332
      8.44592     14.36089      2.81352        -0.085808     -0.173656      0.084332
      7.34466      2.64082      2.26946         0.083976     -0.001268      0.180322
      7.34466     13.41478      2.26946         0.083976      0.001268      0.180322
      6.48044      0.00000      6.04264         0.185751      0.000000     -0.259286
      4.74394      0.00000      7.09400         0.183988      0.000000     -0.032450
 -----------------------------------------------------------------------------------
    total drift:                                0.020443      0.000000      0.008175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.3684369395 eV

  energy  without entropy=     -668.3166618599  energy(sigma->0) =     -668.34254940
 
 d Force = 0.1470831E-01[ 0.245E-02, 0.270E-01]  d Energy = 0.1540713E-01-0.699E-03
 d Force =-0.1063413E+02[-0.104E+02,-0.109E+02]  d Ewald  =-0.1063393E+02-0.200E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1581190E-01  (-0.4465819E+01)
 number of electron     559.9999965 magnetization 
 augmentation part       34.6435864 magnetization 

  free energy =  -0.660126925980E+03  energy without entropy=  -0.660076982992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1738155E+00  (-0.1867072E+00)
 number of electron     559.9999963 magnetization 
 augmentation part       34.5370106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3270
  0.3270

  free energy =  -0.660300741435E+03  energy without entropy=  -0.660244129594E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2807033E-01  (-0.2006038E+00)
 number of electron     559.9999966 magnetization 
 augmentation part       34.7114720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5247
  0.8592  0.1903

  free energy =  -0.660272671100E+03  energy without entropy=  -0.660232055530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1934669E-01  (-0.3577776E-01)
 number of electron     559.9999965 magnetization 
 augmentation part       34.5772789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4174
  0.8832  0.1846  0.1846

  free energy =  -0.660253324408E+03  energy without entropy=  -0.660206858382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2571938E-01  (-0.2161039E-01)
 number of electron     559.9999966 magnetization 
 augmentation part       34.6869512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7380
  1.6453  0.9849  0.1927  0.1291

  free energy =  -0.660227605029E+03  energy without entropy=  -0.660184339834E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2435179E-01  (-0.5412269E-01)
 number of electron     559.9999964 magnetization 
 augmentation part       34.5734863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  1.9764  1.0406  0.5749  0.2082  0.1271

  free energy =  -0.660251956816E+03  energy without entropy=  -0.660207287694E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3042496E-01  (-0.2426031E-01)
 number of electron     559.9999965 magnetization 
 augmentation part       34.6073569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8217
  2.1337  0.9922  0.9922  0.4753  0.2090  0.1276

  free energy =  -0.660221531853E+03  energy without entropy=  -0.660171027896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.4896143E-03  (-0.5840928E-03)
 number of electron     559.9999965 magnetization 
 augmentation part       34.6073569 magnetization 

  free energy =  -0.660221042238E+03  energy without entropy=  -0.660170604219E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4862       2 -39.1415       3 -38.4099       4 -38.4099       5 -39.3781
       6 -37.9082       7 -37.2548       8 -37.2548       9 -41.7373      10 -41.7373
      11 -44.6638      12 -44.6638      13 -45.0048      14 -44.8321      15 -44.8146
      16 -44.8146      17 -99.6314      18 -99.6314      19-100.2050      20-100.2050
      21 -96.1269      22 -96.1269      23 -96.1913      24 -96.1913      25 -97.1858
      26 -98.4270      27 -97.3495      28 -97.3495      29 -98.5212      30 -96.6512
      31 -95.9783      32 -95.9783      33 -79.7693      34 -79.7693      35 -79.3095
      36 -79.3095      37 -79.4053      38 -79.4053      39 -79.5947      40 -79.5947
      41 -80.0344      42 -80.0344      43 -79.8285      44 -79.8285      45 -78.7303
      46 -78.7303      47 -79.6437      48 -79.6437      49 -80.0365      50 -78.0602
      51 -78.0602      52 -79.8556      53 -79.8556      54 -80.7400      55 -80.7400
      56 -78.6165      57 -78.6165      58 -77.8525      59 -75.7179      60 -75.7179
      61 -75.9435      62 -75.9435      63 -75.7563      64 -75.7563      65 -75.7833
      66 -75.7833      67 -75.8219      68 -75.8219      69 -75.9983      70 -75.9983
      71 -75.9465      72 -75.9465      73 -76.0510      74 -76.0510      75 -81.1555
      76 -79.7498      77 -81.4989      78 -77.2817      79 -77.2817      80 -80.8809
      81 -80.8809      82 -81.0041      83 -81.0041      84 -77.5539      85 -77.5539
      86 -79.5498      87 -42.5445      88 -43.6331      89 -41.1386      90 -41.1386
      91 -42.0706      92 -42.0706      93 -42.4665      94 -42.4665      95 -43.3875
      96 -43.3875      97 -44.2963      98 -44.2963      99 -44.3893     100 -44.3893
     101 -42.0823     102 -42.0823     103 -42.4973     104 -42.4973     105 -41.7868
     106 -41.6893     107 -44.8349     108 -44.1653     109 -43.5512     110 -45.2847
     111 -44.5382     112 -45.1434     113 -39.8924     114 -39.8924     115 -41.0782
     116 -41.0782     117 -44.9173     118 -44.9173     119 -43.8425     120 -43.8425
     121 -44.2598     122 -44.2598     123 -44.5247     124 -44.5247     125 -41.1892
     126 -41.1892     127 -40.4548     128 -40.4548     129 -41.9569     130 -42.7724
 
 
 
 E-fermi :  -2.0508     XC(G=0):  -4.2011     alpha+bet : -3.1975

 Fermi energy:        -2.0507876941

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0757      2.00000
      2     -31.8753      2.00000
      3     -31.1267      2.00000
      4     -31.1267      2.00000
      5     -30.6264      2.00000
      6     -30.1998      2.00000
      7     -29.9923      2.00000
      8     -29.9909      2.00000
      9     -28.7500      2.00000
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    242      -4.5079      2.00000
    243      -4.5000      2.00000
    244      -4.4673      2.00000
    245      -4.4457      2.00000
    246      -4.3649      2.00000
    247      -4.3333      2.00000
    248      -4.3090      2.00000
    249      -4.2981      2.00000
    250      -4.2657      2.00000
    251      -4.2551      2.00000
    252      -4.2383      2.00000
    253      -4.1389      2.00000
    254      -4.1021      2.00000
    255      -4.0849      2.00000
    256      -4.0467      2.00000
    257      -4.0335      2.00000
    258      -3.9918      2.00000
    259      -3.9595      2.00000
    260      -3.9575      2.00000
    261      -3.9374      2.00000
    262      -3.9014      2.00000
    263      -3.7919      2.00000
    264      -3.7869      2.00000
    265      -3.7435      2.00000
    266      -3.6812      2.00000
    267      -3.6286      2.00000
    268      -3.5421      2.00000
    269      -2.5061      2.00000
    270      -2.4564      2.00000
    271      -2.3726      2.00000
    272      -2.3552      2.00000
    273      -2.2554      2.00000
    274      -2.2421      2.00000
    275      -2.1968      1.99996
    276      -2.1813      1.99978
    277      -2.1503      1.99510
    278      -2.1250      1.96431
    279      -2.0970      1.80900
    280      -2.0734      1.47836
    281      -1.9162      0.00014
    282      -0.8089      0.00000
    283      -0.4090      0.00000
    284      -0.2530      0.00000
    285      -0.1478      0.00000
    286       0.1747      0.00000
    287       0.7756      0.00000
    288       0.9306      0.00000
    289       1.0810      0.00000
    290       1.2190      0.00000
    291       1.2592      0.00000
    292       1.3944      0.00000
    293       1.4850      0.00000
    294       1.5856      0.00000
    295       1.7845      0.00000
    296       1.9033      0.00000
    297       1.9616      0.00000
    298       2.0132      0.00000
    299       2.1334      0.00000
    300       2.1445      0.00000
    301       2.2560      0.00000
    302       2.3823      0.00000
    303       2.4374      0.00000
    304       2.5159      0.00000
    305       2.5259      0.00000
    306       2.5816      0.00000
    307       2.6562      0.00000
    308       2.6902      0.00000
    309       2.7347      0.00000
    310       2.8045      0.00000
    311       2.8132      0.00000
    312       2.8280      0.00000
    313       2.8317      0.00000
    314       2.9071      0.00000
    315       2.9458      0.00000
    316       3.0136      0.00000
    317       3.0192      0.00000
    318       3.1084      0.00000
    319       3.1438      0.00000
    320       3.1721      0.00000
    321       3.2028      0.00000
    322       3.2663      0.00000
    323       3.2687      0.00000
    324       3.2951      0.00000
    325       3.3088      0.00000
    326       3.4011      0.00000
    327       3.4147      0.00000
    328       3.4245      0.00000
    329       3.4660      0.00000
    330       3.4887      0.00000
    331       3.5138      0.00000
    332       3.5508      0.00000
    333       3.5917      0.00000
    334       3.6208      0.00000
    335       3.6569      0.00000
    336       3.6708      0.00000
    337       3.7414      0.00000
    338       3.7534      0.00000
    339       3.8000      0.00000
    340       3.8286      0.00000
    341       3.8541      0.00000
    342       3.9274      0.00000
    343       3.9535      0.00000
    344       3.9556      0.00000
    345       4.0102      0.00000
    346       4.0328      0.00000
    347       4.0735      0.00000
    348       4.1242      0.00000
    349       4.1612      0.00000
    350       4.1739      0.00000
    351       4.1860      0.00000
    352       4.2388      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.642  -0.326   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.326  -1.845   0.000  -0.003   0.004   0.000  -0.003   0.004
  0.000   0.000 -17.299   0.000   0.000 -17.033   0.000   0.000
 -0.002  -0.003   0.000 -17.316  -0.003   0.000 -17.049  -0.003
  0.003   0.004   0.000  -0.003 -17.318   0.000  -0.003 -17.052
  0.000   0.000 -17.033   0.000   0.000 -16.764   0.000   0.000
 -0.002  -0.003   0.000 -17.049  -0.003   0.000 -16.780  -0.003
  0.003   0.004   0.000  -0.003 -17.052   0.000  -0.003 -16.782
  0.000   0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
  0.000   0.000  -0.003   0.000  -0.000  -0.003   0.000  -0.000
 -0.003  -0.001  -0.000  -0.003  -0.002  -0.000  -0.003  -0.002
 -0.003  -0.001  -0.000   0.004  -0.002  -0.000   0.003  -0.002
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.045   0.063   0.000   0.046  -0.064   0.000   0.000   0.002   0.002   0.005
 -0.006   0.198   0.000   0.098  -0.174   0.000  -0.073   0.135   0.000   0.000  -0.009  -0.011  -0.018
  0.000   0.000   4.052   0.000   0.000  -1.917   0.000   0.000  -0.066   0.074   0.000   0.000   0.000
 -0.045   0.098   0.000   2.724  -0.377   0.000  -0.790   0.332   0.000   0.000   0.001  -0.018  -0.047
  0.063  -0.174   0.000  -0.377   2.551   0.000   0.332  -0.644   0.000   0.000   0.027  -0.016   0.001
  0.000   0.000  -1.917   0.000   0.000   1.798   0.000   0.000   0.054  -0.062   0.000   0.000   0.000
  0.046  -0.073   0.000  -0.790   0.332   0.000   0.866  -0.289   0.000   0.000   0.005   0.011   0.041
 -0.064   0.135   0.000   0.332  -0.644   0.000  -0.289   0.746   0.000   0.000  -0.020   0.017  -0.008
  0.000   0.000  -0.066   0.000   0.000   0.054   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.074   0.000   0.000  -0.062   0.000   0.000  -0.003   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.001   0.027   0.000   0.005  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.011   0.000  -0.018  -0.016   0.000   0.011   0.017   0.000   0.000  -0.001   0.003   0.002
  0.005  -0.018   0.000  -0.047   0.001   0.000   0.041  -0.008   0.000   0.000   0.001   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196371
  Edisp (eV):   -8.23052

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89403.43068 88136.53163************     0.00000    -0.00000    73.65615
  Hartree 98484.43479 97902.54327-86582.30278    -0.00000    -0.00000   112.45475
  E(xc)   -2500.56223 -2504.79685 -2505.71887    -0.00000     0.00000    -0.03499
  Local  ************************178904.68049    -0.00000     0.00000  -189.38185
  n-local  -661.98313  -677.22055  -681.12782    -0.00000    -0.00000    -3.70805
  augment   149.27290   159.79973   162.81677     0.00000     0.00000    -1.30366
  Kinetic 10091.07426 10290.94021 10297.76159     0.00000    -0.00000     6.66178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.30461    -9.19753    -6.98199     0.00000    -0.00000     0.31926
  -------------------------------------------------------------------------------------
  Total      -4.57674     3.14780    -5.36938     0.00000     0.00000    -1.33660
  in kB      -1.99016     1.36880    -2.33483     0.00000     0.00000    -0.58121
  external pressure =       -0.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.167E+03 -.218E-11 0.802E+03   -.165E+03 -.314E-12 -.804E+03   -.163E+01 0.000E+00 0.110E+01   0.204E+00 -.303E-11 -.548E-01
   -.149E+03 -.496E-11 -.308E+02   0.150E+03 -.904E-12 0.275E+02   -.269E+00 0.000E+00 0.306E+01   -.506E-01 -.730E-12 0.156E+00
   0.444E+02 -.473E+02 0.137E+03   -.445E+02 0.471E+02 -.141E+03   0.403E-01 0.322E+00 0.340E+01   -.106E-01 -.990E-01 0.359E+00
   0.444E+02 0.473E+02 0.137E+03   -.445E+02 -.471E+02 -.141E+03   0.403E-01 -.322E+00 0.340E+01   -.106E-01 0.990E-01 0.359E+00
   -.104E+03 -.198E-11 0.221E+02   0.104E+03 -.416E-12 -.236E+02   0.275E-01 0.000E+00 0.125E+01   0.978E-02 -.597E-12 0.189E+00
   0.165E+03 -.104E-11 0.111E+04   -.161E+03 0.231E-13 -.111E+04   -.369E+01 0.000E+00 0.176E+00   -.410E+00 -.317E-13 -.322E-02
   -.945E+02 -.112E+03 0.932E+03   0.952E+02 0.112E+03 -.933E+03   -.264E+00 0.376E+00 0.966E+00   -.348E+00 0.272E+00 0.388E-01
   -.945E+02 0.112E+03 0.932E+03   0.952E+02 -.112E+03 -.933E+03   -.264E+00 -.376E+00 0.966E+00   -.348E+00 -.272E+00 0.388E-01
   0.538E+01 -.125E+02 0.874E+02   -.553E+01 0.127E+02 -.892E+02   0.134E+00 -.229E+00 0.173E+01   0.503E-02 -.374E-01 -.260E-02
   0.538E+01 0.125E+02 0.874E+02   -.553E+01 -.127E+02 -.892E+02   0.134E+00 0.229E+00 0.173E+01   0.503E-02 0.374E-01 -.260E-02
   0.662E+01 0.843E+00 -.209E+03   -.782E+01 -.399E+00 0.208E+03   0.117E+01 -.376E+00 0.737E+00   0.748E-02 -.283E-01 0.230E-01
   0.662E+01 -.843E+00 -.209E+03   -.782E+01 0.399E+00 0.208E+03   0.117E+01 0.376E+00 0.737E+00   0.748E-02 0.283E-01 0.230E-01
   0.589E+01 0.779E-12 -.205E+03   -.435E+01 0.333E-13 0.205E+03   -.174E+01 0.000E+00 0.335E+00   0.100E-02 0.526E-13 0.617E-02
   0.164E+02 -.111E-11 -.273E+03   -.164E+02 0.155E-12 0.270E+03   -.344E-01 0.000E+00 0.298E+01   -.181E-01 -.619E-13 0.427E-01
   0.472E+01 -.172E+02 -.165E+03   -.321E+01 0.166E+02 0.164E+03   -.170E+01 0.734E+00 0.389E+00   -.668E-02 -.173E-01 0.201E-01
   0.472E+01 0.172E+02 -.165E+03   -.321E+01 -.166E+02 0.164E+03   -.170E+01 -.734E+00 0.389E+00   -.668E-02 0.173E-01 0.201E-01
   0.132E+01 0.378E+02 -.318E+03   0.148E+01 -.381E+02 0.312E+03   -.275E+01 0.226E+00 0.669E+01   0.100E-01 -.376E-01 0.794E-01
   0.132E+01 -.378E+02 -.318E+03   0.148E+01 0.381E+02 0.312E+03   -.275E+01 -.226E+00 0.669E+01   0.100E-01 0.376E-01 0.794E-01
   0.108E+02 0.473E+01 -.374E+03   -.105E+02 -.240E+01 0.373E+03   -.278E+00 -.217E+01 0.744E+00   -.319E-01 -.817E-01 0.117E+00
   0.108E+02 -.473E+01 -.374E+03   -.105E+02 0.240E+01 0.373E+03   -.278E+00 0.217E+01 0.744E+00   -.319E-01 0.817E-01 0.117E+00
   0.329E+02 0.601E+01 0.721E+03   -.335E+02 -.500E+01 -.725E+03   0.679E+00 -.135E+01 0.373E+01   0.174E-01 0.130E+00 -.131E+00
   0.329E+02 -.601E+01 0.721E+03   -.335E+02 0.500E+01 -.725E+03   0.679E+00 0.135E+01 0.373E+01   0.174E-01 -.130E+00 -.131E+00
   -.368E+02 0.404E+02 0.676E+03   0.380E+02 -.390E+02 -.680E+03   -.111E+01 -.132E+01 0.384E+01   -.954E-01 0.724E-01 0.284E+00
   -.368E+02 -.404E+02 0.676E+03   0.380E+02 0.390E+02 -.680E+03   -.111E+01 0.132E+01 0.384E+01   -.954E-01 -.724E-01 0.284E+00
   0.131E+03 -.191E-12 -.323E+02   -.132E+03 -.410E-12 0.318E+02   0.373E+00 0.000E+00 0.408E+00   -.178E-01 0.272E-12 0.115E+00
   0.617E+01 -.974E-11 -.819E+03   -.637E+01 0.439E-12 0.820E+03   0.182E+00 0.000E+00 -.889E+00   0.774E-01 -.562E-12 0.434E-01
   -.341E+01 -.806E+02 -.234E+03   0.359E+01 0.807E+02 0.233E+03   -.561E-01 0.638E-02 0.130E+01   0.524E-02 -.415E-01 0.134E+00
   -.341E+01 0.806E+02 -.234E+03   0.359E+01 -.807E+02 0.233E+03   -.561E-01 -.638E-02 0.130E+01   0.524E-02 0.415E-01 0.134E+00
   0.392E+02 0.165E-11 0.175E+03   -.377E+02 -.300E-11 -.179E+03   -.167E+01 0.000E+00 0.441E+01   0.554E-01 -.473E-12 0.207E+00
   0.410E+02 0.515E-12 0.645E+03   -.414E+02 -.293E-13 -.647E+03   0.414E+00 0.000E+00 0.101E+01   0.181E-01 -.522E-12 0.122E+00
   -.227E+02 -.570E+02 0.287E+03   0.222E+02 0.568E+02 -.287E+03   0.522E+00 0.677E-01 0.765E+00   0.254E-01 0.108E+00 0.143E+00
   -.227E+02 0.570E+02 0.287E+03   0.222E+02 -.568E+02 -.287E+03   0.522E+00 -.677E-01 0.765E+00   0.254E-01 -.108E+00 0.143E+00
   0.636E+01 -.151E+03 -.882E+03   -.533E+01 0.172E+03 0.920E+03   -.984E+00 -.210E+02 -.381E+02   -.435E-01 -.110E+00 0.644E-01
   0.636E+01 0.151E+03 -.882E+03   -.533E+01 -.172E+03 0.920E+03   -.984E+00 0.210E+02 -.381E+02   -.435E-01 0.110E+00 0.644E-01
   -.454E+02 0.275E+03 -.572E+03   0.496E+02 -.310E+03 0.590E+03   -.418E+01 0.350E+02 -.183E+02   0.228E-01 -.540E-01 0.645E-01
   -.454E+02 -.275E+03 -.572E+03   0.496E+02 0.310E+03 0.590E+03   -.418E+01 -.350E+02 -.183E+02   0.228E-01 0.540E-01 0.645E-01
   0.227E+03 0.557E+02 -.200E+03   -.265E+03 -.581E+02 0.183E+03   0.379E+02 0.240E+01 0.177E+02   0.766E-02 -.379E-01 0.764E-01
   0.227E+03 -.557E+02 -.200E+03   -.265E+03 0.581E+02 0.183E+03   0.379E+02 -.240E+01 0.177E+02   0.766E-02 0.379E-01 0.764E-01
   -.279E+02 -.153E+03 -.637E+03   0.335E+02 0.174E+03 0.660E+03   -.552E+01 -.212E+02 -.223E+02   0.100E-01 -.184E-01 0.529E-01
   -.279E+02 0.153E+03 -.637E+03   0.335E+02 -.174E+03 0.660E+03   -.552E+01 0.212E+02 -.223E+02   0.100E-01 0.184E-01 0.529E-01
   -.991E+02 0.206E+03 -.488E+03   0.114E+03 -.242E+03 0.490E+03   -.150E+02 0.364E+02 -.229E+01   -.774E-01 -.654E-01 0.173E+00
   -.991E+02 -.206E+03 -.488E+03   0.114E+03 0.242E+03 0.490E+03   -.150E+02 -.364E+02 -.229E+01   -.774E-01 0.654E-01 0.173E+00
   0.256E+03 0.101E+02 -.189E+03   -.297E+03 -.132E+02 0.165E+03   0.411E+02 0.314E+01 0.241E+02   0.102E-01 -.744E-01 0.116E+00
   0.256E+03 -.101E+02 -.189E+03   -.297E+03 0.132E+02 0.165E+03   0.411E+02 -.314E+01 0.241E+02   0.102E-01 0.744E-01 0.116E+00
   -.154E+03 -.404E+02 0.778E+02   0.182E+03 0.497E+02 -.122E+03   -.280E+02 -.919E+01 0.443E+02   0.345E-01 -.301E-01 0.884E-01
   -.154E+03 0.404E+02 0.778E+02   0.182E+03 -.497E+02 -.122E+03   -.280E+02 0.919E+01 0.443E+02   0.345E-01 0.301E-01 0.884E-01
   -.183E+03 -.623E+02 -.362E+02   0.212E+03 0.756E+02 -.661E+00   -.294E+02 -.132E+02 0.368E+02   -.247E-01 -.547E-01 0.953E-01
   -.183E+03 0.623E+02 -.362E+02   0.212E+03 -.756E+02 -.661E+00   -.294E+02 0.132E+02 0.368E+02   -.247E-01 0.547E-01 0.953E-01
   0.995E+02 -.202E-12 -.545E+03   -.745E+02 0.176E-14 0.556E+03   -.253E+02 0.000E+00 -.115E+02   0.114E+00 -.145E-12 0.244E+00
   0.345E+02 0.607E+02 0.136E+01   -.275E+02 -.232E+02 0.136E+02   -.703E+01 -.374E+02 -.149E+02   0.532E-01 -.639E-01 0.441E-01
   0.345E+02 -.607E+02 0.136E+01   -.275E+02 0.232E+02 0.136E+02   -.703E+01 0.374E+02 -.149E+02   0.532E-01 0.639E-01 0.441E-01
   -.978E+02 -.468E+02 -.744E+03   0.110E+03 0.356E+02 0.775E+03   -.123E+02 0.112E+02 -.308E+02   -.222E-02 -.408E-01 0.418E-01
   -.978E+02 0.468E+02 -.744E+03   0.110E+03 -.356E+02 0.775E+03   -.123E+02 -.112E+02 -.308E+02   -.222E-02 0.408E-01 0.418E-01
   -.845E+02 0.301E+02 -.678E+03   0.737E+02 0.404E+01 0.692E+03   0.109E+02 -.340E+02 -.139E+02   -.310E-01 -.426E-01 0.604E-01
   -.845E+02 -.301E+02 -.678E+03   0.737E+02 -.404E+01 0.692E+03   0.109E+02 0.340E+02 -.139E+02   -.310E-01 0.426E-01 0.604E-01
   -.291E+02 0.231E+02 0.135E+03   0.225E+02 -.121E+02 -.173E+03   0.673E+01 -.109E+02 0.380E+02   -.230E-01 -.655E-01 0.483E-01
   -.291E+02 -.231E+02 0.135E+03   0.225E+02 0.121E+02 -.173E+03   0.673E+01 0.109E+02 0.380E+02   -.230E-01 0.655E-01 0.483E-01
   -.225E+02 0.680E-12 0.483E+03   0.991E+01 -.161E-12 -.526E+03   0.126E+02 0.000E+00 0.423E+02   -.989E-01 -.691E-12 0.434E-01
   -.934E+02 -.253E+03 0.855E+03   0.104E+03 0.297E+03 -.874E+03   -.102E+02 -.438E+02 0.184E+02   0.570E-01 0.306E+00 -.209E-02
   -.934E+02 0.253E+03 0.855E+03   0.104E+03 -.297E+03 -.874E+03   -.102E+02 0.438E+02 0.184E+02   0.570E-01 -.306E+00 -.209E-02
   -.268E+01 0.316E+03 0.714E+03   0.720E+01 -.359E+03 -.717E+03   -.461E+01 0.427E+02 0.229E+01   0.191E-01 0.227E+00 -.212E-01
   -.268E+01 -.316E+03 0.714E+03   0.720E+01 0.359E+03 -.717E+03   -.461E+01 -.427E+02 0.229E+01   0.191E-01 -.227E+00 -.212E-01
   -.183E+03 -.107E+03 0.995E+03   0.216E+03 0.123E+03 -.103E+04   -.330E+02 -.166E+02 0.318E+02   -.139E+00 0.905E-01 0.363E-01
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 -----------------------------------------------------------------------------------------------
   0.489E+02 -.284E-10 -.222E+03   0.142E-11 -.488E-12 -.512E-11   -.480E+02 0.000E+00 0.215E+03   -.951E+00 0.318E-11 0.671E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.26510      8.02780      1.41285         0.017608      0.000000      0.053510
      4.58313      8.02780      5.48655        -0.052642      0.000000      0.007990
      5.34380     13.10114      4.13966        -0.012177     -0.019048      0.023651
      5.34380      2.95446      4.13966        -0.012177      0.019048      0.023651
      1.12424      0.00000      5.12246        -0.025889      0.000000     -0.038942
      2.56866      0.00000      0.11711        -0.060764      0.000000      0.014430
      2.82958      5.56401      1.24989         0.041148     -0.067009      0.020681
      2.82958     10.49159      1.24989         0.041148      0.067009      0.020681
      9.47102     11.95784      2.94040         0.018396      0.007120     -0.046824
      9.47102      4.09776      2.94040         0.018396     -0.007120     -0.046824
      1.22538     11.91554      8.61205        -0.057378      0.007277      0.025745
      1.22538      4.14006      8.61205        -0.057378     -0.007277      0.025745
      7.76114      0.00000      8.94860        -0.151350      0.000000      0.022624
      3.23927      8.02780      9.20203        -0.009126      0.000000      0.029164
      5.57918     12.42475      8.15442        -0.148002      0.142067     -0.111000
      5.57918      3.63085      8.15442        -0.148002     -0.142067     -0.111000
      8.44567     13.29343      7.26952         0.022478     -0.081647     -0.089576
      8.44567      2.76217      7.26952         0.022478      0.081647     -0.089576
      3.52345     10.78966      7.66259         0.024301      0.012210     -0.095194
      3.52345      5.26594      7.66259         0.024301     -0.012210     -0.095194
      9.22719      5.44711      0.62639         0.080954     -0.211180     -0.028368
      9.22719     10.60849      0.62639         0.080954      0.211180     -0.028368
      4.65786      2.81548      0.91233        -0.105494      0.047693     -0.071224
      4.65786     13.24012      0.91233        -0.105494     -0.047693     -0.071224
      1.35096      8.02780      5.38610        -0.013850      0.000000      0.023428
      8.20458      8.02780     10.02157         0.030050      0.000000     -0.184411
      3.34320     14.20917      6.70194         0.136051     -0.044322      0.115763
      3.34320      1.84643      6.70194         0.136051      0.044322      0.115763
      6.94253      0.00000      4.81012        -0.049614      0.000000      0.034634
      0.01491      0.00000      2.26923        -0.086364      0.000000     -0.184969
      5.46327      6.06207      3.50277         0.038628     -0.043423     -0.005268
      5.46327      9.99353      3.50277         0.038628      0.043423     -0.005268
      3.54738     11.59355      8.94627         0.001503      0.134356     -0.008437
      3.54738      4.46205      8.94627         0.001503     -0.134356     -0.008437
      8.92931     12.08216      8.03443         0.075589      0.096221     -0.026108
      8.92931      3.97344      8.03443         0.075589     -0.096221     -0.026108
      7.00202     13.10269      6.98716        -0.252778     -0.005862      0.023051
      7.00202      2.95291      6.98716        -0.252778      0.005862      0.023051
      8.56222     14.45727      8.27222         0.018741     -0.048903     -0.099738
      8.56222      1.59833      8.27222         0.018741      0.048903     -0.099738
      3.92437      9.38420      7.97949         0.051919     -0.022263     -0.011198
      3.92437      6.67140      7.97949         0.051919      0.022263     -0.011198
      2.13713     10.85875      7.14660         0.049544     -0.043537     -0.077516
      2.13713      5.19685      7.14660         0.049544      0.043537     -0.077516
      9.23940     13.58147      6.10169         0.057159      0.023319      0.145687
      9.23940      2.47413      6.10169         0.057159     -0.023319      0.145687
      4.55051     11.32499      6.75072         0.030034      0.025962      0.002273
      4.55051      4.73061      6.75072         0.030034     -0.025962      0.002273
      1.41033      8.02780      8.41090        -0.149280      0.000000     -0.043156
      8.20905     10.93542      4.41215         0.074978      0.041086      0.044416
      8.20905      5.12018      4.41215         0.074978     -0.041086      0.044416
      1.51893     13.88893      8.94631         0.038302     -0.114101      0.063640
      1.51893      2.16667      8.94631         0.038302      0.114101      0.063640
      6.33755     10.68614      9.08803         0.099760      0.123393     -0.099546
      6.33755      5.36946      9.08803         0.099760     -0.123393     -0.099546
      1.42744     11.00191      4.09963         0.088203     -0.016667      0.033064
      1.42744      5.05369      4.09963         0.088203      0.016667      0.033064
      3.01936      8.02780      2.37678        -0.090636      0.000000      0.098910
      4.87177      4.18132      0.40778         0.078974     -0.143955     -0.000208
      4.87177     11.87428      0.40778         0.078974      0.143955     -0.000208
      9.42210      3.96118      0.88099        -0.043975      0.131200      0.005475
      9.42210     12.09442      0.88099        -0.043975     -0.131200      0.005475
      0.68511      5.93700     -0.26383         0.007680      0.132340     -0.103868
      0.68511     10.11860     -0.26383         0.007680     -0.132340     -0.103868
      7.88022      5.74344      0.12789         0.029716      0.098019     -0.006630
      7.88022     10.31216      0.12789         0.029716     -0.098019     -0.006630
      4.21723      1.90622     -0.15797         0.056480     -0.001855      0.037812
      4.21723     14.14938     -0.15797         0.056480      0.001855      0.037812
      5.86929      2.28404      1.60528         0.140721      0.013661     -0.067720
      5.86929     13.77156      1.60528         0.140721     -0.013661     -0.067720
      9.40939      6.03556      2.04455        -0.043509     -0.013143     -0.128609
      9.40939     10.02004      2.04455        -0.043509      0.013143     -0.128609
      3.57818      2.86496      2.00396         0.130657      0.092138      0.102415
      3.57818     13.19064      2.00396         0.130657     -0.092138      0.102415
      4.95337      8.02780     10.45366        -0.034206      0.000000     -0.000842
      6.20726      0.00000     10.17173         0.089225      0.000000      0.178330
     -0.49227      0.00000     10.57172         0.252012      0.000000      0.402480
      1.33228      2.58881      3.03509        -0.041463     -0.045914      0.059636
      1.33228     13.46679      3.03509        -0.041463      0.045914      0.059636
      5.85999     13.46904      9.85833        -0.008627     -0.079882      0.082814
      5.85999      2.58656      9.85833        -0.008627      0.079882      0.082814
      0.76963     10.59686     10.11197         0.070832      0.061619     -0.097718
      0.76963      5.45874     10.11197         0.070832     -0.061619     -0.097718
      8.04130      2.58561      2.99970        -0.132218     -0.103300     -0.230967
      8.04130     13.46999      2.99970        -0.132218      0.103300     -0.230967
      5.65742      0.00000      7.55435         0.055514      0.000000      0.307880
      1.34991      8.02780      7.38773        -0.046890      0.000000      0.050613
      0.50206      8.02780      8.79054        -0.032188      0.000000     -0.061131
      7.31804     10.65827      4.04185         0.003770     -0.024911      0.022304
      7.31804      5.39733      4.04185         0.003770      0.024911      0.022304
      8.70793     10.09639      4.44011        -0.067598      0.017495     -0.005592
      8.70793      5.95921      4.44011        -0.067598     -0.017495     -0.005592
      2.19026     14.13600      8.20427        -0.045763      0.064795      0.070325
      2.19026      1.91960      8.20427        -0.045763     -0.064795      0.070325
      0.64625     14.29736      8.69650         0.039186      0.036663      0.037230
      0.64625      1.75824      8.69650         0.039186     -0.036663      0.037230
      7.25945     10.37868      8.97212        -0.040164      0.123665     -0.034822
      7.25945      5.67692      8.97212        -0.040164     -0.123665     -0.034822
      5.77937      9.89319      8.95500        -0.052324      0.091988      0.012520
      5.77937      6.16241      8.95500        -0.052324     -0.091988      0.012520
      1.39556     10.07014      4.42026        -0.034864      0.013688      0.004325
      1.39556      5.98546      4.42026        -0.034864     -0.013688      0.004325
      1.75966     11.52890      4.84657         0.049093      0.032742     -0.007485
      1.75966      4.52670      4.84657         0.049093     -0.032742     -0.007485
      2.43608      8.02780      3.16339         0.011537      0.000000     -0.091967
      3.93678      8.02780      2.71756         0.022997      0.000000      0.062086
      4.77584      8.02780     11.41456         0.012653      0.000000     -0.003208
      5.95067      8.02780     10.35057         0.021711      0.000000     -0.036207
      5.41756      0.00000      8.50577        -0.069885      0.000000      0.106850
     -0.74317      0.00000     11.51655         0.033639      0.000000     -0.349095
      5.37158      0.00000     10.66514         0.189658      0.000000     -0.021727
      0.48809      0.00000     10.53334        -0.355175      0.000000     -0.086112
      2.20317      2.67814      2.47049        -0.272361      0.049938      0.347060
      2.20317     13.37746      2.47049        -0.272361     -0.049938      0.347060
      0.91093      1.74810      2.72283         0.125614      0.142105     -0.064260
      0.91093     14.30750      2.72283         0.125614     -0.142105     -0.064260
      5.78589     13.01387     10.71169        -0.001422     -0.127159     -0.046229
      5.78589      3.04173     10.71169        -0.001422      0.127159     -0.046229
      6.08620     14.43478     10.04281        -0.112151      0.017290     -0.149155
      6.08620      1.62082     10.04281        -0.112151     -0.017290     -0.149155
      0.00507      9.97251     10.03326         0.021493     -0.025335      0.062772
      0.00507      6.08309     10.03326         0.021493      0.025335      0.062772
      1.51323     10.03726     10.43531        -0.054683      0.003821      0.101167
      1.51323      6.01834     10.43531        -0.054683     -0.003821      0.101167
      8.44757      1.70029      2.80523        -0.124611      0.231485      0.100056
      8.44757     14.35531      2.80523        -0.124611     -0.231485      0.100056
      7.33946      2.64326      2.27079         0.013958      0.012852      0.098229
      7.33946     13.41234      2.27079         0.013958     -0.012852      0.098229
      6.49462      0.00000      6.03735         0.138464      0.000000     -0.116540
      4.76772      0.00000      7.10489         0.224186      0.000000     -0.032321
 -----------------------------------------------------------------------------------
    total drift:                               -0.003282     -0.000000     -0.013837


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.4515622064 eV

  energy  without entropy=     -668.4011241876  energy(sigma->0) =     -668.42634320
 
 d Force = 0.8342033E-01[ 0.586E-01, 0.108E+00]  d Energy = 0.8312527E-01 0.295E-03
 d Force = 0.7134389E+00[ 0.124E+01, 0.186E+00]  d Ewald  = 0.7132611E+00 0.178E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.083125  1 .order   -0.083420   -0.108233   -0.058608
  (g-gl).g = 0.298E+00      g.g   = 0.307E+00  gl.gl    = 0.264E+00
 g(Force)  = 0.307E+00   g(Stress)= 0.000E+00 ortho     = 0.912E-02
 gamma     =   1.13226
 trial     =   0.34083
 opt step  =   0.74337  (harmonic =   0.74337) maximal distance =0.07017558
 next E    =  -668.486466   (d E  =  -0.11803)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1036609E+00  (-0.6225083E+01)
 number of electron     559.9999928 magnetization 
 augmentation part       34.6285058 magnetization 

  free energy =  -0.660117870935E+03  energy without entropy=  -0.660068623759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1841120E+00  (-0.2037334E+00)
 number of electron     559.9999924 magnetization 
 augmentation part       34.5553159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4700
  0.4700

  free energy =  -0.660301982896E+03  energy without entropy=  -0.660253953436E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.3529988E-01  (-0.2456485E+00)
 number of electron     559.9999929 magnetization 
 augmentation part       34.6314173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5377
  0.8517  0.2237

  free energy =  -0.660337282773E+03  energy without entropy=  -0.660289090379E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1154723E-01  (-0.2197329E-01)
 number of electron     559.9999929 magnetization 
 augmentation part       34.7799582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4254
  0.8762  0.2001  0.2001

  free energy =  -0.660325735547E+03  energy without entropy=  -0.660319840547E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.6341718E-01  (-0.9180215E-02)
 number of electron     559.9999929 magnetization 
 augmentation part       34.6080035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6936
  1.4169  0.9442  0.2831  0.1303

  free energy =  -0.660262318366E+03  energy without entropy=  -0.660213965024E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4203988E-01  (-0.8738969E-01)
 number of electron     559.9999924 magnetization 
 augmentation part       34.5392097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.0555  1.0121  0.3698  0.3698  0.1288

  free energy =  -0.660304358244E+03  energy without entropy=  -0.660255595381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.5410078E-01  (-0.2680462E-01)
 number of electron     559.9999928 magnetization 
 augmentation part       34.6376992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.1644  0.9539  0.8401  0.3668  0.3668  0.1292

  free energy =  -0.660250257465E+03  energy without entropy=  -0.660202811170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6169495E-04  (-0.1337466E-02)
 number of electron     559.9999927 magnetization 
 augmentation part       34.6064918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8656
  2.2329  1.0779  1.0779  0.8218  0.3597  0.3597  0.1292

  free energy =  -0.660250195770E+03  energy without entropy=  -0.660200305057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.6504272E-03  (-0.4673247E-03)
 number of electron     559.9999927 magnetization 
 augmentation part       34.6064918 magnetization 

  free energy =  -0.660250846197E+03  energy without entropy=  -0.660201196153E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4860       2 -39.1542       3 -38.4452       4 -38.4452       5 -39.4034
       6 -37.9290       7 -37.2762       8 -37.2762       9 -41.7297      10 -41.7297
      11 -44.6942      12 -44.6942      13 -45.0319      14 -44.8262      15 -44.8391
      16 -44.8391      17 -99.6482      18 -99.6482      19-100.2232      20-100.2232
      21 -96.1222      22 -96.1222      23 -96.1805      24 -96.1805      25 -97.1965
      26 -98.4214      27 -97.4234      28 -97.4234      29 -98.5783      30 -96.6730
      31 -95.9893      32 -95.9893      33 -79.7554      34 -79.7554      35 -79.3128
      36 -79.3128      37 -79.4260      38 -79.4260      39 -79.6484      40 -79.6484
      41 -80.0552      42 -80.0552      43 -79.8708      44 -79.8708      45 -78.7155
      46 -78.7155      47 -79.6598      48 -79.6598      49 -80.0331      50 -78.0677
      51 -78.0677      52 -79.8910      53 -79.8910      54 -80.7320      55 -80.7320
      56 -78.6567      57 -78.6567      58 -77.8740      59 -75.6765      60 -75.6765
      61 -75.8961      62 -75.8961      63 -75.7548      64 -75.7548      65 -75.7654
      66 -75.7654      67 -75.7955      68 -75.7955      69 -75.9118      70 -75.9118
      71 -75.9849      72 -75.9849      73 -76.1513      74 -76.1513      75 -81.1631
      76 -79.7284      77 -81.4539      78 -77.2708      79 -77.2708      80 -80.8508
      81 -80.8508      82 -81.0000      83 -81.0000      84 -77.5253      85 -77.5253
      86 -79.6451      87 -42.5644      88 -43.4926      89 -41.1395      90 -41.1395
      91 -42.0744      92 -42.0744      93 -42.5388      94 -42.5388      95 -43.3952
      96 -43.3952      97 -44.2749      98 -44.2749      99 -44.3530     100 -44.3530
     101 -42.1114     102 -42.1114     103 -42.5001     104 -42.5001     105 -41.8407
     106 -41.6875     107 -44.8011     108 -44.1816     109 -43.6375     110 -45.2560
     111 -44.5460     112 -45.1473     113 -39.8678     114 -39.8678     115 -41.0283
     116 -41.0283     117 -44.8995     118 -44.8995     119 -43.7840     120 -43.7840
     121 -44.2732     122 -44.2732     123 -44.5556     124 -44.5556     125 -41.1544
     126 -41.1544     127 -40.4430     128 -40.4430     129 -42.0945     130 -42.8621
 
 
 
 E-fermi :  -2.0238     XC(G=0):  -4.2004     alpha+bet : -3.1975

 Fermi energy:        -2.0238033212

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1006      2.00000
      2     -31.8885      2.00000
      3     -31.1616      2.00000
      4     -31.1616      2.00000
      5     -30.6468      2.00000
      6     -30.2002      2.00000
      7     -30.0126      2.00000
      8     -30.0112      2.00000
      9     -28.7623      2.00000
     10     -28.7528      2.00000
     11     -27.9812      2.00000
     12     -27.9765      2.00000
     13     -26.0598      2.00000
     14     -25.6472      2.00000
     15     -25.5752      2.00000
     16     -25.5681      2.00000
     17     -25.5435      2.00000
     18     -25.4621      2.00000
     19     -25.3377      2.00000
     20     -25.3374      2.00000
     21     -24.7909      2.00000
     22     -24.7645      2.00000
     23     -24.5959      2.00000
     24     -24.5834      2.00000
     25     -24.5827      2.00000
     26     -24.5138      2.00000
     27     -24.5126      2.00000
     28     -24.5023      2.00000
     29     -24.4957      2.00000
     30     -24.4866      2.00000
     31     -24.4124      2.00000
     32     -24.3949      2.00000
     33     -24.1880      2.00000
     34     -24.1872      2.00000
     35     -23.9689      2.00000
     36     -23.9634      2.00000
     37     -23.7729      2.00000
     38     -23.7447      2.00000
     39     -23.7058      2.00000
     40     -23.7000      2.00000
     41     -23.6922      2.00000
     42     -23.3208      2.00000
     43     -23.3189      2.00000
     44     -22.7107      2.00000
     45     -22.7104      2.00000
     46     -22.5946      2.00000
     47     -22.1853      2.00000
     48     -22.1760      2.00000
     49     -21.8240      2.00000
     50     -21.8163      2.00000
     51     -20.5109      2.00000
     52     -20.5108      2.00000
     53     -20.4742      2.00000
     54     -20.4725      2.00000
     55     -20.4271      2.00000
     56     -20.4242      2.00000
     57     -20.3601      2.00000
     58     -20.3600      2.00000
     59     -20.2701      2.00000
     60     -20.2697      2.00000
     61     -20.0458      2.00000
     62     -20.0427      2.00000
     63     -18.7312      2.00000
     64     -17.8562      2.00000
     65     -17.0719      2.00000
     66     -16.9702      2.00000
     67     -16.7506      2.00000
     68     -16.4110      2.00000
     69     -15.8381      2.00000
     70     -15.7713      2.00000
     71     -15.6273      2.00000
     72     -15.5458      2.00000
     73     -15.4956      2.00000
     74     -15.4489      2.00000
     75     -15.1694      2.00000
     76     -15.1639      2.00000
     77     -14.6826      2.00000
     78     -14.6788      2.00000
     79     -14.6509      2.00000
     80     -14.6451      2.00000
     81     -14.6314      2.00000
     82     -14.6256      2.00000
     83     -14.4181      2.00000
     84     -14.2331      2.00000
     85     -14.1625      2.00000
     86     -14.1255      2.00000
     87     -14.1142      2.00000
     88     -14.1101      2.00000
     89     -13.9544      2.00000
     90     -13.9228      2.00000
     91     -13.7505      2.00000
     92     -13.7079      2.00000
     93     -13.6607      2.00000
     94     -13.6287      2.00000
     95     -13.6101      2.00000
     96     -13.6058      2.00000
     97     -13.5529      2.00000
     98     -13.5426      2.00000
     99     -13.5161      2.00000
    100     -13.4644      2.00000
    101     -13.4620      2.00000
    102     -13.3419      2.00000
    103     -13.3213      2.00000
    104     -13.2927      2.00000
    105     -13.1541      2.00000
    106     -13.1165      2.00000
    107     -12.4988      2.00000
    108     -12.4413      2.00000
    109     -12.3808      2.00000
    110     -12.3384      2.00000
    111     -12.1548      2.00000
    112     -12.0150      2.00000
    113     -11.7997      2.00000
    114     -11.7229      2.00000
    115     -11.7009      2.00000
    116     -11.6178      2.00000
    117     -11.5099      2.00000
    118     -11.4687      2.00000
    119     -11.3966      2.00000
    120     -11.3862      2.00000
    121     -11.3768      2.00000
    122     -11.2137      2.00000
    123     -11.1412      2.00000
    124     -11.0773      2.00000
    125     -10.9982      2.00000
    126     -10.9053      2.00000
    127     -10.7908      2.00000
    128     -10.7384      2.00000
    129     -10.7053      2.00000
    130     -10.5550      2.00000
    131     -10.5240      2.00000
    132     -10.5066      2.00000
    133     -10.4596      2.00000
    134     -10.4465      2.00000
    135     -10.4047      2.00000
    136     -10.3740      2.00000
    137     -10.1459      2.00000
    138     -10.0732      2.00000
    139     -10.0302      2.00000
    140     -10.0010      2.00000
    141      -9.9851      2.00000
    142      -9.9612      2.00000
    143      -9.8035      2.00000
    144      -9.7915      2.00000
    145      -9.4791      2.00000
    146      -9.4500      2.00000
    147      -9.4095      2.00000
    148      -9.2463      2.00000
    149      -9.2098      2.00000
    150      -9.2078      2.00000
    151      -8.8257      2.00000
    152      -8.7712      2.00000
    153      -8.6301      2.00000
    154      -8.5902      2.00000
    155      -8.4813      2.00000
    156      -8.4630      2.00000
    157      -8.4344      2.00000
    158      -8.3879      2.00000
    159      -8.3512      2.00000
    160      -8.2652      2.00000
    161      -8.2541      2.00000
    162      -8.2183      2.00000
    163      -8.1611      2.00000
    164      -8.0541      2.00000
    165      -8.0377      2.00000
    166      -8.0367      2.00000
    167      -8.0037      2.00000
    168      -7.9754      2.00000
    169      -7.9100      2.00000
    170      -7.9024      2.00000
    171      -7.8525      2.00000
    172      -7.8484      2.00000
    173      -7.8407      2.00000
    174      -7.7948      2.00000
    175      -7.7892      2.00000
    176      -7.7173      2.00000
    177      -7.6799      2.00000
    178      -7.6469      2.00000
    179      -7.6036      2.00000
    180      -7.5600      2.00000
    181      -7.5234      2.00000
    182      -7.4908      2.00000
    183      -7.4881      2.00000
    184      -7.4167      2.00000
    185      -7.3979      2.00000
    186      -7.3944      2.00000
    187      -7.3755      2.00000
    188      -7.3179      2.00000
    189      -7.3085      2.00000
    190      -7.2510      2.00000
    191      -7.2508      2.00000
    192      -7.2260      2.00000
    193      -7.1744      2.00000
    194      -7.1695      2.00000
    195      -7.1119      2.00000
    196      -7.0187      2.00000
    197      -6.9199      2.00000
    198      -6.8309      2.00000
    199      -6.8095      2.00000
    200      -6.7927      2.00000
    201      -6.7449      2.00000
    202      -6.6227      2.00000
    203      -6.5453      2.00000
    204      -6.5297      2.00000
    205      -6.4894      2.00000
    206      -6.4481      2.00000
    207      -6.4063      2.00000
    208      -6.3283      2.00000
    209      -6.3069      2.00000
    210      -6.2916      2.00000
    211      -6.2282      2.00000
    212      -6.1542      2.00000
    213      -6.0778      2.00000
    214      -5.9928      2.00000
    215      -5.8740      2.00000
    216      -5.8108      2.00000
    217      -5.7797      2.00000
    218      -5.7015      2.00000
    219      -5.6808      2.00000
    220      -5.6708      2.00000
    221      -5.6411      2.00000
    222      -5.4816      2.00000
    223      -5.4762      2.00000
    224      -5.4462      2.00000
    225      -5.3858      2.00000
    226      -5.3805      2.00000
    227      -5.3336      2.00000
    228      -5.2443      2.00000
    229      -5.1689      2.00000
    230      -5.1167      2.00000
    231      -5.0918      2.00000
    232      -5.0813      2.00000
    233      -5.0273      2.00000
    234      -4.9323      2.00000
    235      -4.8322      2.00000
    236      -4.8261      2.00000
    237      -4.7992      2.00000
    238      -4.7575      2.00000
    239      -4.6506      2.00000
    240      -4.6331      2.00000
    241      -4.5983      2.00000
    242      -4.5392      2.00000
    243      -4.5249      2.00000
    244      -4.5196      2.00000
    245      -4.4743      2.00000
    246      -4.3897      2.00000
    247      -4.3258      2.00000
    248      -4.3159      2.00000
    249      -4.2748      2.00000
    250      -4.2483      2.00000
    251      -4.2476      2.00000
    252      -4.2043      2.00000
    253      -4.1260      2.00000
    254      -4.0704      2.00000
    255      -4.0662      2.00000
    256      -4.0447      2.00000
    257      -4.0329      2.00000
    258      -3.9739      2.00000
    259      -3.9343      2.00000
    260      -3.9283      2.00000
    261      -3.9064      2.00000
    262      -3.8618      2.00000
    263      -3.7874      2.00000
    264      -3.7750      2.00000
    265      -3.7438      2.00000
    266      -3.6921      2.00000
    267      -3.6399      2.00000
    268      -3.5486      2.00000
    269      -2.4945      2.00000
    270      -2.4463      2.00000
    271      -2.3721      2.00000
    272      -2.3535      2.00000
    273      -2.2617      2.00000
    274      -2.2489      2.00000
    275      -2.1933      2.00000
    276      -2.1795      1.99999
    277      -2.1160      1.99090
    278      -2.0921      1.94648
    279      -2.0719      1.82611
    280      -2.0549      1.62133
    281      -2.0437      1.42689
    282      -1.0075      0.00000
    283      -0.3257      0.00000
    284      -0.0166      0.00000
    285       0.2834      0.00000
    286       0.4212      0.00000
    287       0.4482      0.00000
    288       0.7529      0.00000
    289       0.9976      0.00000
    290       1.1142      0.00000
    291       1.1567      0.00000
    292       1.4643      0.00000
    293       1.5649      0.00000
    294       1.6045      0.00000
    295       1.7783      0.00000
    296       1.9014      0.00000
    297       1.9377      0.00000
    298       2.0590      0.00000
    299       2.1485      0.00000
    300       2.1893      0.00000
    301       2.2295      0.00000
    302       2.2839      0.00000
    303       2.3551      0.00000
    304       2.3689      0.00000
    305       2.4449      0.00000
    306       2.5679      0.00000
    307       2.5717      0.00000
    308       2.6379      0.00000
    309       2.6520      0.00000
    310       2.6617      0.00000
    311       2.7324      0.00000
    312       2.7992      0.00000
    313       2.8071      0.00000
    314       2.8951      0.00000
    315       2.8998      0.00000
    316       2.9509      0.00000
    317       3.0230      0.00000
    318       3.0991      0.00000
    319       3.1182      0.00000
    320       3.1377      0.00000
    321       3.1898      0.00000
    322       3.2242      0.00000
    323       3.2332      0.00000
    324       3.2644      0.00000
    325       3.3875      0.00000
    326       3.4010      0.00000
    327       3.4139      0.00000
    328       3.4327      0.00000
    329       3.4778      0.00000
    330       3.5614      0.00000
    331       3.5834      0.00000
    332       3.6311      0.00000
    333       3.6645      0.00000
    334       3.6761      0.00000
    335       3.7348      0.00000
    336       3.7748      0.00000
    337       3.7781      0.00000
    338       3.7866      0.00000
    339       3.8247      0.00000
    340       3.8684      0.00000
    341       3.8884      0.00000
    342       3.9030      0.00000
    343       3.9418      0.00000
    344       3.9540      0.00000
    345       3.9573      0.00000
    346       4.0392      0.00000
    347       4.0614      0.00000
    348       4.1378      0.00000
    349       4.1736      0.00000
    350       4.1812      0.00000
    351       4.2051      0.00000
    352       4.2719      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1006      2.00000
      2     -31.8885      2.00000
      3     -31.1616      2.00000
      4     -31.1616      2.00000
      5     -30.6468      2.00000
      6     -30.2002      2.00000
      7     -30.0126      2.00000
      8     -30.0112      2.00000
      9     -28.7623      2.00000
     10     -28.7527      2.00000
     11     -27.9813      2.00000
     12     -27.9766      2.00000
     13     -26.0598      2.00000
     14     -25.6472      2.00000
     15     -25.5755      2.00000
     16     -25.5684      2.00000
     17     -25.5434      2.00000
     18     -25.4620      2.00000
     19     -25.3374      2.00000
     20     -25.3372      2.00000
     21     -24.7905      2.00000
     22     -24.7638      2.00000
     23     -24.5967      2.00000
     24     -24.5834      2.00000
     25     -24.5827      2.00000
     26     -24.5137      2.00000
     27     -24.5125      2.00000
     28     -24.5098      2.00000
     29     -24.4944      2.00000
     30     -24.4790      2.00000
     31     -24.4127      2.00000
     32     -24.3947      2.00000
     33     -24.1893      2.00000
     34     -24.1883      2.00000
     35     -23.9684      2.00000
     36     -23.9629      2.00000
     37     -23.7729      2.00000
     38     -23.7448      2.00000
     39     -23.7057      2.00000
     40     -23.7000      2.00000
     41     -23.6924      2.00000
     42     -23.3208      2.00000
     43     -23.3189      2.00000
     44     -22.7108      2.00000
     45     -22.7104      2.00000
     46     -22.5945      2.00000
     47     -22.1951      2.00000
     48     -22.1854      2.00000
     49     -21.8109      2.00000
     50     -21.8037      2.00000
     51     -20.5107      2.00000
     52     -20.5105      2.00000
     53     -20.4714      2.00000
     54     -20.4693      2.00000
     55     -20.4261      2.00000
     56     -20.4231      2.00000
     57     -20.3593      2.00000
     58     -20.3592      2.00000
     59     -20.2799      2.00000
     60     -20.2788      2.00000
     61     -20.0458      2.00000
     62     -20.0427      2.00000
     63     -18.7312      2.00000
     64     -17.8560      2.00000
     65     -17.0724      2.00000
     66     -16.9704      2.00000
     67     -16.7506      2.00000
     68     -16.4102      2.00000
     69     -15.8383      2.00000
     70     -15.7711      2.00000
     71     -15.6272      2.00000
     72     -15.5463      2.00000
     73     -15.4958      2.00000
     74     -15.4491      2.00000
     75     -15.1687      2.00000
     76     -15.1639      2.00000
     77     -14.6821      2.00000
     78     -14.6789      2.00000
     79     -14.6485      2.00000
     80     -14.6436      2.00000
     81     -14.6314      2.00000
     82     -14.6255      2.00000
     83     -14.4097      2.00000
     84     -14.2331      2.00000
     85     -14.1707      2.00000
     86     -14.1150      2.00000
     87     -14.1104      2.00000
     88     -14.0926      2.00000
     89     -13.9837      2.00000
     90     -13.9245      2.00000
     91     -13.7510      2.00000
     92     -13.7084      2.00000
     93     -13.6624      2.00000
     94     -13.6271      2.00000
     95     -13.6097      2.00000
     96     -13.6058      2.00000
     97     -13.5687      2.00000
     98     -13.5438      2.00000
     99     -13.5158      2.00000
    100     -13.4641      2.00000
    101     -13.4624      2.00000
    102     -13.3411      2.00000
    103     -13.3394      2.00000
    104     -13.2883      2.00000
    105     -13.1325      2.00000
    106     -13.1009      2.00000
    107     -12.4600      2.00000
    108     -12.4470      2.00000
    109     -12.3861      2.00000
    110     -12.3777      2.00000
    111     -12.1468      2.00000
    112     -12.0347      2.00000
    113     -11.7912      2.00000
    114     -11.7466      2.00000
    115     -11.7329      2.00000
    116     -11.6729      2.00000
    117     -11.4994      2.00000
    118     -11.4757      2.00000
    119     -11.3837      2.00000
    120     -11.3364      2.00000
    121     -11.3119      2.00000
    122     -11.2011      2.00000
    123     -11.1413      2.00000
    124     -10.9125      2.00000
    125     -10.9059      2.00000
    126     -10.8822      2.00000
    127     -10.7949      2.00000
    128     -10.7305      2.00000
    129     -10.7111      2.00000
    130     -10.5724      2.00000
    131     -10.5467      2.00000
    132     -10.4798      2.00000
    133     -10.4614      2.00000
    134     -10.4572      2.00000
    135     -10.4054      2.00000
    136     -10.4045      2.00000
    137     -10.3082      2.00000
    138     -10.1377      2.00000
    139     -10.1362      2.00000
    140     -10.0427      2.00000
    141     -10.0310      2.00000
    142      -9.9989      2.00000
    143      -9.9814      2.00000
    144      -9.9448      2.00000
    145      -9.4482      2.00000
    146      -9.4171      2.00000
    147      -9.1519      2.00000
    148      -9.1504      2.00000
    149      -9.0789      2.00000
    150      -9.0082      2.00000
    151      -8.8573      2.00000
    152      -8.8196      2.00000
    153      -8.6166      2.00000
    154      -8.5365      2.00000
    155      -8.5237      2.00000
    156      -8.5085      2.00000
    157      -8.4554      2.00000
    158      -8.4090      2.00000
    159      -8.3291      2.00000
    160      -8.3136      2.00000
    161      -8.2968      2.00000
    162      -8.2227      2.00000
    163      -8.1214      2.00000
    164      -8.1199      2.00000
    165      -8.1009      2.00000
    166      -8.0924      2.00000
    167      -7.9712      2.00000
    168      -7.9426      2.00000
    169      -7.9145      2.00000
    170      -7.9026      2.00000
    171      -7.8330      2.00000
    172      -7.8053      2.00000
    173      -7.7876      2.00000
    174      -7.7783      2.00000
    175      -7.7507      2.00000
    176      -7.7317      2.00000
    177      -7.6954      2.00000
    178      -7.6380      2.00000
    179      -7.6082      2.00000
    180      -7.5523      2.00000
    181      -7.5439      2.00000
    182      -7.4978      2.00000
    183      -7.4401      2.00000
    184      -7.4263      2.00000
    185      -7.4140      2.00000
    186      -7.3993      2.00000
    187      -7.3811      2.00000
    188      -7.3167      2.00000
    189      -7.3114      2.00000
    190      -7.2468      2.00000
    191      -7.2415      2.00000
    192      -7.2217      2.00000
    193      -7.1871      2.00000
    194      -7.1828      2.00000
    195      -7.1244      2.00000
    196      -7.0370      2.00000
    197      -6.9179      2.00000
    198      -6.8436      2.00000
    199      -6.8296      2.00000
    200      -6.7869      2.00000
    201      -6.7421      2.00000
    202      -6.6139      2.00000
    203      -6.5390      2.00000
    204      -6.5312      2.00000
    205      -6.4574      2.00000
    206      -6.4230      2.00000
    207      -6.4012      2.00000
    208      -6.3480      2.00000
    209      -6.2991      2.00000
    210      -6.2920      2.00000
    211      -6.2243      2.00000
    212      -6.1604      2.00000
    213      -6.0684      2.00000
    214      -5.9889      2.00000
    215      -5.8741      2.00000
    216      -5.8152      2.00000
    217      -5.7708      2.00000
    218      -5.6818      2.00000
    219      -5.6622      2.00000
    220      -5.6589      2.00000
    221      -5.6265      2.00000
    222      -5.4891      2.00000
    223      -5.4696      2.00000
    224      -5.4299      2.00000
    225      -5.3951      2.00000
    226      -5.3805      2.00000
    227      -5.3446      2.00000
    228      -5.2478      2.00000
    229      -5.1774      2.00000
    230      -5.1084      2.00000
    231      -5.0882      2.00000
    232      -5.0753      2.00000
    233      -5.0425      2.00000
    234      -4.9590      2.00000
    235      -4.8328      2.00000
    236      -4.8229      2.00000
    237      -4.7970      2.00000
    238      -4.7603      2.00000
    239      -4.7455      2.00000
    240      -4.7155      2.00000
    241      -4.6167      2.00000
    242      -4.5422      2.00000
    243      -4.5008      2.00000
    244      -4.4980      2.00000
    245      -4.4378      2.00000
    246      -4.3770      2.00000
    247      -4.3274      2.00000
    248      -4.3099      2.00000
    249      -4.2804      2.00000
    250      -4.2515      2.00000
    251      -4.2477      2.00000
    252      -4.2163      2.00000
    253      -4.1043      2.00000
    254      -4.0963      2.00000
    255      -4.0384      2.00000
    256      -4.0145      2.00000
    257      -4.0145      2.00000
    258      -3.9755      2.00000
    259      -3.9575      2.00000
    260      -3.9558      2.00000
    261      -3.9324      2.00000
    262      -3.8939      2.00000
    263      -3.7969      2.00000
    264      -3.7748      2.00000
    265      -3.7570      2.00000
    266      -3.6874      2.00000
    267      -3.6364      2.00000
    268      -3.5521      2.00000
    269      -2.4971      2.00000
    270      -2.4490      2.00000
    271      -2.3683      2.00000
    272      -2.3500      2.00000
    273      -2.2494      2.00000
    274      -2.2382      2.00000
    275      -2.1968      2.00000
    276      -2.1809      1.99999
    277      -2.1244      1.99556
    278      -2.0994      1.96753
    279      -2.0704      1.81248
    280      -2.0430      1.41252
    281      -1.8932      0.00022
    282      -0.7875      0.00000
    283      -0.3764      0.00000
    284      -0.2501      0.00000
    285      -0.1328      0.00000
    286       0.1936      0.00000
    287       0.7732      0.00000
    288       0.9245      0.00000
    289       1.0989      0.00000
    290       1.2235      0.00000
    291       1.2648      0.00000
    292       1.3924      0.00000
    293       1.4785      0.00000
    294       1.5716      0.00000
    295       1.7645      0.00000
    296       1.9004      0.00000
    297       1.9749      0.00000
    298       2.0103      0.00000
    299       2.1214      0.00000
    300       2.1391      0.00000
    301       2.2410      0.00000
    302       2.3540      0.00000
    303       2.4129      0.00000
    304       2.5080      0.00000
    305       2.5187      0.00000
    306       2.5663      0.00000
    307       2.6397      0.00000
    308       2.6781      0.00000
    309       2.7255      0.00000
    310       2.7826      0.00000
    311       2.8103      0.00000
    312       2.8189      0.00000
    313       2.8226      0.00000
    314       2.8917      0.00000
    315       2.9422      0.00000
    316       2.9933      0.00000
    317       3.0039      0.00000
    318       3.0935      0.00000
    319       3.1350      0.00000
    320       3.1606      0.00000
    321       3.1869      0.00000
    322       3.2486      0.00000
    323       3.2670      0.00000
    324       3.2838      0.00000
    325       3.2853      0.00000
    326       3.3871      0.00000
    327       3.4097      0.00000
    328       3.4170      0.00000
    329       3.4490      0.00000
    330       3.4737      0.00000
    331       3.5010      0.00000
    332       3.5517      0.00000
    333       3.5710      0.00000
    334       3.6012      0.00000
    335       3.6403      0.00000
    336       3.6644      0.00000
    337       3.7372      0.00000
    338       3.7403      0.00000
    339       3.7943      0.00000
    340       3.8043      0.00000
    341       3.8468      0.00000
    342       3.9215      0.00000
    343       3.9245      0.00000
    344       3.9401      0.00000
    345       3.9971      0.00000
    346       4.0057      0.00000
    347       4.0537      0.00000
    348       4.1067      0.00000
    349       4.1367      0.00000
    350       4.1476      0.00000
    351       4.1778      0.00000
    352       4.2358      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.642  -0.326  -0.000  -0.002   0.003  -0.000  -0.002   0.003
 -0.326  -1.845  -0.000  -0.003   0.004  -0.000  -0.003   0.004
 -0.000  -0.000 -17.299  -0.000   0.000 -17.033  -0.000   0.000
 -0.002  -0.003  -0.000 -17.316  -0.003  -0.000 -17.050  -0.003
  0.003   0.004   0.000  -0.003 -17.318   0.000  -0.003 -17.052
 -0.000  -0.000 -17.033  -0.000   0.000 -16.764  -0.000   0.000
 -0.002  -0.003  -0.000 -17.050  -0.003  -0.000 -16.780  -0.003
  0.003   0.004   0.000  -0.003 -17.052   0.000  -0.003 -16.782
  0.000   0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000  -0.003  -0.000  -0.000  -0.003  -0.000  -0.000
 -0.003  -0.001  -0.000  -0.004  -0.002  -0.000  -0.003  -0.002
 -0.003  -0.001  -0.000   0.003  -0.002  -0.000   0.003  -0.002
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.048   0.062   0.000   0.048  -0.063   0.000   0.000   0.002   0.002   0.006
 -0.006   0.200   0.000   0.108  -0.178   0.000  -0.081   0.139   0.000   0.000  -0.010  -0.011  -0.019
  0.000   0.000   4.074   0.000   0.000  -1.938   0.000   0.000  -0.067   0.078   0.000   0.000   0.000
 -0.048   0.108   0.000   2.730  -0.367   0.000  -0.797   0.323   0.000   0.000   0.003  -0.019  -0.049
  0.062  -0.178   0.000  -0.367   2.553   0.000   0.323  -0.647   0.000   0.000   0.027  -0.016   0.001
  0.000   0.000  -1.938   0.000   0.000   1.819   0.000   0.000   0.055  -0.065   0.000   0.000   0.000
  0.048  -0.081   0.000  -0.797   0.323   0.000   0.872  -0.281   0.000   0.000   0.004   0.012   0.042
 -0.063   0.139   0.000   0.323  -0.647   0.000  -0.281   0.749   0.000   0.000  -0.020   0.017  -0.007
  0.000   0.000  -0.067   0.000   0.000   0.055   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.078   0.000   0.000  -0.065   0.000   0.000  -0.003   0.010   0.000   0.000   0.000
  0.002  -0.010   0.000   0.003   0.027   0.000   0.004  -0.020   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.011   0.000  -0.019  -0.016   0.000   0.012   0.017   0.000   0.000  -0.001   0.003   0.002
  0.006  -0.019   0.000  -0.049   0.001   0.000   0.042  -0.007   0.000   0.000   0.001   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196418
  Edisp (eV):   -8.23483

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89380.94065 88157.48999************    -0.00000     0.00000    68.88568
  Hartree 98448.47445 97903.37855-86567.61504    -0.00000    -0.00000   106.20168
  E(xc)   -2500.24859 -2504.47070 -2505.42660     0.00000    -0.00000    -0.03716
  Local  ************************178890.49121     0.00000     0.00000  -175.68907
  n-local  -661.60308  -676.37865  -680.53346    -0.00000    -0.00000    -3.53303
  augment   149.09856   159.48204   162.55092     0.00000    -0.00000    -1.47504
  Kinetic 10088.64608 10287.53288 10295.52606    -0.00000     0.00000     5.13170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.27064    -9.14903    -6.99446     0.00000     0.00000     0.31812
  -------------------------------------------------------------------------------------
  Total      -8.73095     1.07053    -7.16865     0.00000     0.00000    -0.19712
  in kB      -3.79659     0.46551    -3.11724     0.00000     0.00000    -0.08571
  external pressure =       -2.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.170E+03 -.149E-11 0.797E+03   -.168E+03 0.263E-12 -.799E+03   -.162E+01 0.000E+00 0.119E+01   -.264E+00 0.210E-11 0.139E+00
   -.149E+03 0.567E-13 -.293E+02   0.150E+03 0.414E-12 0.264E+02   -.340E+00 0.000E+00 0.304E+01   0.335E-02 -.300E-12 -.254E+00
   0.430E+02 -.486E+02 0.138E+03   -.429E+02 0.481E+02 -.141E+03   -.261E-01 0.340E+00 0.343E+01   -.365E-01 0.182E+00 -.458E+00
   0.430E+02 0.486E+02 0.138E+03   -.429E+02 -.481E+02 -.141E+03   -.261E-01 -.340E+00 0.343E+01   -.365E-01 -.182E+00 -.458E+00
   -.105E+03 0.195E-13 0.207E+02   0.104E+03 0.886E-15 -.218E+02   0.105E+00 0.000E+00 0.130E+01   0.686E-01 0.776E-12 -.215E+00
   0.164E+03 -.310E-12 0.112E+04   -.161E+03 0.425E-12 -.112E+04   -.373E+01 0.000E+00 0.167E+00   0.552E+00 -.620E-12 0.569E-02
   -.971E+02 -.113E+03 0.935E+03   0.969E+02 0.113E+03 -.936E+03   -.250E+00 0.378E+00 0.941E+00   0.520E+00 -.385E+00 -.300E-01
   -.971E+02 0.113E+03 0.935E+03   0.969E+02 -.113E+03 -.936E+03   -.250E+00 -.378E+00 0.941E+00   0.520E+00 0.385E+00 -.300E-01
   0.545E+01 -.126E+02 0.875E+02   -.563E+01 0.128E+02 -.894E+02   0.122E+00 -.220E+00 0.166E+01   -.150E-02 0.531E-01 0.181E-01
   0.545E+01 0.126E+02 0.875E+02   -.563E+01 -.128E+02 -.894E+02   0.122E+00 0.220E+00 0.166E+01   -.150E-02 -.531E-01 0.181E-01
   0.679E+01 0.476E+00 -.209E+03   -.797E+01 -.140E+00 0.208E+03   0.114E+01 -.351E+00 0.716E+00   -.384E-02 0.475E-01 -.467E-01
   0.679E+01 -.476E+00 -.209E+03   -.797E+01 0.140E+00 0.208E+03   0.114E+01 0.351E+00 0.716E+00   -.384E-02 -.475E-01 -.467E-01
   0.634E+01 -.334E-12 -.205E+03   -.472E+01 -.134E-12 0.204E+03   -.191E+01 0.000E+00 0.496E+00   -.204E-02 0.169E-12 -.387E-01
   0.156E+02 0.119E-12 -.273E+03   -.157E+02 0.297E-13 0.270E+03   0.507E-01 0.000E+00 0.296E+01   0.209E-01 -.106E-12 -.674E-01
   0.448E+01 -.175E+02 -.164E+03   -.305E+01 0.168E+02 0.164E+03   -.163E+01 0.772E+00 0.349E+00   0.137E-02 0.336E-01 -.478E-01
   0.448E+01 0.175E+02 -.164E+03   -.305E+01 -.168E+02 0.164E+03   -.163E+01 -.772E+00 0.349E+00   0.137E-02 -.336E-01 -.478E-01
   -.159E+00 0.353E+02 -.317E+03   0.292E+01 -.360E+02 0.310E+03   -.246E+01 0.413E+00 0.632E+01   -.177E-01 0.759E-01 -.134E+00
   -.159E+00 -.353E+02 -.317E+03   0.292E+01 0.360E+02 0.310E+03   -.246E+01 -.413E+00 0.632E+01   -.177E-01 -.759E-01 -.134E+00
   0.823E+01 0.409E+01 -.372E+03   -.807E+01 -.204E+01 0.371E+03   0.751E-01 -.201E+01 0.789E+00   0.255E-01 0.141E+00 -.205E+00
   0.823E+01 -.409E+01 -.372E+03   -.807E+01 0.204E+01 0.371E+03   0.751E-01 0.201E+01 0.789E+00   0.255E-01 -.141E+00 -.205E+00
   0.323E+02 0.990E+01 0.722E+03   -.330E+02 -.854E+01 -.726E+03   0.764E+00 -.169E+01 0.362E+01   -.261E-01 -.129E+00 0.217E+00
   0.323E+02 -.990E+01 0.722E+03   -.330E+02 0.854E+01 -.726E+03   0.764E+00 0.169E+01 0.362E+01   -.261E-01 0.129E+00 0.217E+00
   -.387E+02 0.415E+02 0.675E+03   0.396E+02 -.401E+02 -.679E+03   -.581E+00 -.142E+01 0.394E+01   0.144E+00 -.100E+00 -.363E+00
   -.387E+02 -.415E+02 0.675E+03   0.396E+02 0.401E+02 -.679E+03   -.581E+00 0.142E+01 0.394E+01   0.144E+00 0.100E+00 -.363E+00
   0.133E+03 0.154E-11 -.336E+02   -.134E+03 0.337E-12 0.333E+02   0.398E+00 0.000E+00 0.350E+00   0.140E-01 0.305E-12 -.163E+00
   0.105E+02 -.110E-11 -.820E+03   -.107E+02 -.164E-11 0.820E+03   0.207E+00 0.000E+00 -.953E+00   -.571E-01 0.319E-12 -.633E-01
   -.179E+01 -.818E+02 -.237E+03   0.190E+01 0.817E+02 0.236E+03   0.119E-01 0.143E-01 0.129E+01   0.303E-01 0.678E-01 -.192E+00
   -.179E+01 0.818E+02 -.237E+03   0.190E+01 -.817E+02 0.236E+03   0.119E-01 -.143E-01 0.129E+01   0.303E-01 -.678E-01 -.192E+00
   0.387E+02 -.789E-12 0.176E+03   -.370E+02 -.179E-12 -.180E+03   -.165E+01 0.000E+00 0.426E+01   -.663E-01 0.117E-11 -.236E+00
   0.421E+02 -.170E-11 0.642E+03   -.426E+02 0.377E-12 -.643E+03   0.392E+00 0.000E+00 0.902E+00   0.121E-02 0.307E-12 -.950E-01
   -.242E+02 -.574E+02 0.287E+03   0.238E+02 0.575E+02 -.287E+03   0.518E+00 0.574E-01 0.761E+00   -.656E-01 -.177E+00 -.170E+00
   -.242E+02 0.574E+02 0.287E+03   0.238E+02 -.575E+02 -.287E+03   0.518E+00 -.574E-01 0.761E+00   -.656E-01 0.177E+00 -.170E+00
   0.626E+01 -.150E+03 -.879E+03   -.523E+01 0.171E+03 0.917E+03   -.105E+01 -.209E+02 -.379E+02   0.267E-01 0.181E+00 -.159E+00
   0.626E+01 0.150E+03 -.879E+03   -.523E+01 -.171E+03 0.917E+03   -.105E+01 0.209E+02 -.379E+02   0.267E-01 -.181E+00 -.159E+00
   -.451E+02 0.275E+03 -.570E+03   0.493E+02 -.310E+03 0.588E+03   -.410E+01 0.353E+02 -.180E+02   -.173E-01 0.107E+00 -.138E+00
   -.451E+02 -.275E+03 -.570E+03   0.493E+02 0.310E+03 0.588E+03   -.410E+01 -.353E+02 -.180E+02   -.173E-01 -.107E+00 -.138E+00
   0.226E+03 0.574E+02 -.197E+03   -.264E+03 -.604E+02 0.180E+03   0.378E+02 0.297E+01 0.180E+02   -.167E-01 0.840E-01 -.162E+00
   0.226E+03 -.574E+02 -.197E+03   -.264E+03 0.604E+02 0.180E+03   0.378E+02 -.297E+01 0.180E+02   -.167E-01 -.840E-01 -.162E+00
   -.269E+02 -.151E+03 -.638E+03   0.323E+02 0.172E+03 0.661E+03   -.541E+01 -.211E+02 -.226E+02   -.502E-02 0.525E-01 -.121E+00
   -.269E+02 0.151E+03 -.638E+03   0.323E+02 -.172E+03 0.661E+03   -.541E+01 0.211E+02 -.226E+02   -.502E-02 -.525E-01 -.121E+00
   -.101E+03 0.206E+03 -.490E+03   0.116E+03 -.242E+03 0.493E+03   -.152E+02 0.363E+02 -.278E+01   0.705E-01 0.107E+00 -.274E+00
   -.101E+03 -.206E+03 -.490E+03   0.116E+03 0.242E+03 0.493E+03   -.152E+02 -.363E+02 -.278E+01   0.705E-01 -.107E+00 -.274E+00
   0.257E+03 0.981E+01 -.188E+03   -.298E+03 -.131E+02 0.164E+03   0.415E+02 0.317E+01 0.239E+02   0.108E-01 0.125E+00 -.199E+00
   0.257E+03 -.981E+01 -.188E+03   -.298E+03 0.131E+02 0.164E+03   0.415E+02 -.317E+01 0.239E+02   0.108E-01 -.125E+00 -.199E+00
   -.154E+03 -.404E+02 0.762E+02   0.182E+03 0.492E+02 -.119E+03   -.279E+02 -.890E+01 0.438E+02   0.643E-02 0.822E-01 -.138E+00
   -.154E+03 0.404E+02 0.762E+02   0.182E+03 -.492E+02 -.119E+03   -.279E+02 0.890E+01 0.438E+02   0.643E-02 -.822E-01 -.138E+00
   -.184E+03 -.604E+02 -.364E+02   0.213E+03 0.732E+02 0.105E+00   -.296E+02 -.130E+02 0.366E+02   0.134E-01 0.116E+00 -.195E+00
   -.184E+03 0.604E+02 -.364E+02   0.213E+03 -.732E+02 0.105E+00   -.296E+02 0.130E+02 0.366E+02   0.134E-01 -.116E+00 -.195E+00
   0.999E+02 -.117E-11 -.546E+03   -.754E+02 -.959E-13 0.558E+03   -.250E+02 0.000E+00 -.117E+02   -.116E+00 0.579E-13 -.352E+00
   0.349E+02 0.603E+02 0.241E+01   -.273E+02 -.232E+02 0.126E+02   -.749E+01 -.372E+02 -.149E+02   -.468E-01 0.111E+00 -.863E-01
   0.349E+02 -.603E+02 0.241E+01   -.273E+02 0.232E+02 0.126E+02   -.749E+01 0.372E+02 -.149E+02   -.468E-01 -.111E+00 -.863E-01
   -.977E+02 -.454E+02 -.745E+03   0.110E+03 0.338E+02 0.776E+03   -.118E+02 0.114E+02 -.309E+02   -.244E-02 0.841E-01 -.109E+00
   -.977E+02 0.454E+02 -.745E+03   0.110E+03 -.338E+02 0.776E+03   -.118E+02 -.114E+02 -.309E+02   -.244E-02 -.841E-01 -.109E+00
   -.829E+02 0.317E+02 -.679E+03   0.716E+02 0.208E+01 0.693E+03   0.113E+02 -.339E+02 -.142E+02   0.251E-01 0.132E+00 -.112E+00
   -.829E+02 -.317E+02 -.679E+03   0.716E+02 -.208E+01 0.693E+03   0.113E+02 0.339E+02 -.142E+02   0.251E-01 -.132E+00 -.112E+00
   -.289E+02 0.225E+02 0.136E+03   0.222E+02 -.119E+02 -.174E+03   0.675E+01 -.106E+02 0.380E+02   0.836E-01 0.110E+00 -.824E-01
   -.289E+02 -.225E+02 0.136E+03   0.222E+02 0.119E+02 -.174E+03   0.675E+01 0.106E+02 0.380E+02   0.836E-01 -.110E+00 -.824E-01
   -.244E+02 -.178E-11 0.482E+03   0.123E+02 0.333E-12 -.525E+03   0.121E+02 0.000E+00 0.424E+02   0.914E-01 0.344E-12 -.203E-01
   -.975E+02 -.252E+03 0.856E+03   0.109E+03 0.295E+03 -.875E+03   -.112E+02 -.434E+02 0.186E+02   -.794E-01 -.500E+00 0.824E-01
   -.975E+02 0.252E+03 0.856E+03   0.109E+03 -.295E+03 -.875E+03   -.112E+02 0.434E+02 0.186E+02   -.794E-01 0.500E+00 0.824E-01
   -.217E+01 0.314E+03 0.717E+03   0.660E+01 -.356E+03 -.719E+03   -.450E+01 0.424E+02 0.243E+01   0.105E-01 -.361E+00 0.543E-01
   -.217E+01 -.314E+03 0.717E+03   0.660E+01 0.356E+03 -.719E+03   -.450E+01 -.424E+02 0.243E+01   0.105E-01 0.361E+00 0.543E-01
   -.182E+03 -.107E+03 0.995E+03   0.214E+03 0.124E+03 -.103E+04   -.325E+02 -.169E+02 0.321E+02   0.228E+00 -.837E-01 -.610E-01
   -.182E+03 0.107E+03 0.995E+03   0.214E+03 -.124E+03 -.103E+04   -.325E+02 0.169E+02 0.321E+02   0.228E+00 0.837E-01 -.610E-01
   0.287E+03 -.291E+02 0.873E+03   -.332E+03 0.363E+02 -.892E+03   0.452E+02 -.693E+01 0.189E+02   -.345E+00 -.144E+00 0.231E-02
   0.287E+03 0.291E+02 0.873E+03   -.332E+03 -.363E+02 -.892E+03   0.452E+02 0.693E+01 0.189E+02   -.345E+00 0.144E+00 0.231E-02
   0.223E+02 0.161E+03 0.979E+03   -.335E+02 -.189E+03 -.102E+04   0.110E+02 0.275E+02 0.364E+02   0.144E+00 0.603E-01 0.211E+00
   0.223E+02 -.161E+03 0.979E+03   -.335E+02 0.189E+03 -.102E+04   0.110E+02 -.275E+02 0.364E+02   0.144E+00 -.603E-01 0.211E+00
   -.216E+03 0.184E+03 0.511E+03   0.249E+03 -.202E+03 -.495E+03   -.326E+02 0.189E+02 -.159E+02   -.336E+00 -.653E-01 -.269E+00
   -.216E+03 -.184E+03 0.511E+03   0.249E+03 0.202E+03 -.495E+03   -.326E+02 -.189E+02 -.159E+02   -.336E+00 0.653E-01 -.269E+00
   -.381E+01 -.166E+03 0.252E+03   0.849E+01 0.186E+03 -.219E+03   -.474E+01 -.205E+02 -.327E+02   0.238E-01 -.256E-01 0.216E+00
   -.381E+01 0.166E+03 0.252E+03   0.849E+01 -.186E+03 -.219E+03   -.474E+01 0.205E+02 -.327E+02   0.238E-01 0.256E-01 0.216E+00
   0.135E+03 0.523E+02 0.326E+03   -.158E+03 -.498E+02 -.299E+03   0.218E+02 -.224E+01 -.266E+02   0.373E+00 -.138E+00 -.401E+00
   0.135E+03 -.523E+02 0.326E+03   -.158E+03 0.498E+02 -.299E+03   0.218E+02 0.224E+01 -.266E+02   0.373E+00 0.138E+00 -.401E+00
   0.321E+01 0.292E-11 -.803E+03   -.244E+02 -.624E-12 0.776E+03   0.209E+02 0.000E+00 0.271E+02   0.246E+00 -.350E-12 -.620E-01
   0.422E+02 -.152E-11 -.828E+03   -.168E+02 -.383E-12 0.817E+03   -.252E+02 0.000E+00 0.106E+02   -.214E-01 0.372E-12 -.640E-01
   -.530E+02 0.106E-11 -.836E+03   0.298E+02 -.351E-12 0.807E+03   0.233E+02 0.000E+00 0.301E+02   0.193E-02 0.230E-12 -.664E-01
   -.105E+02 0.570E+02 0.265E+03   0.708E+01 -.369E+02 -.239E+03   0.334E+01 -.201E+02 -.252E+02   0.126E+00 -.149E+00 -.901E-01
   -.105E+02 -.570E+02 0.265E+03   0.708E+01 0.369E+02 -.239E+03   0.334E+01 0.201E+02 -.252E+02   0.126E+00 0.149E+00 -.901E-01
   0.559E+02 0.364E+02 -.768E+03   -.597E+02 -.441E+02 0.737E+03   0.383E+01 0.766E+01 0.313E+02   -.968E-02 0.723E-01 -.858E-01
   0.559E+02 -.364E+02 -.768E+03   -.597E+02 0.441E+02 0.737E+03   0.383E+01 -.766E+01 0.313E+02   -.968E-02 -.723E-01 -.858E-01
   0.416E+02 -.375E+02 -.818E+03   -.442E+02 0.735E+02 0.817E+03   0.285E+01 -.360E+02 0.112E+01   -.139E+00 0.236E+00 -.840E-01
   0.416E+02 0.375E+02 -.818E+03   -.442E+02 -.735E+02 0.817E+03   0.285E+01 0.360E+02 0.112E+01   -.139E+00 -.236E+00 -.840E-01
   0.151E+01 0.399E+02 0.314E+03   0.150E+01 -.179E+02 -.286E+03   -.284E+01 -.221E+02 -.280E+02   -.223E+00 -.147E+00 -.131E+00
   0.151E+01 -.399E+02 0.314E+03   0.150E+01 0.179E+02 -.286E+03   -.284E+01 0.221E+02 -.280E+02   -.223E+00 0.147E+00 -.131E+00
   0.521E+02 0.348E-11 -.331E+03   -.200E+02 -.336E-12 0.313E+03   -.320E+02 0.000E+00 0.181E+02   0.133E-01 0.828E-12 -.129E+00
   0.319E+02 0.112E-12 0.525E+01   -.323E+02 0.342E-13 -.118E+02   0.371E+00 0.000E+00 0.658E+01   -.577E-02 0.239E-15 -.457E-01
   0.805E+02 0.682E-13 -.115E+03   -.871E+02 -.245E-12 0.118E+03   0.697E+01 0.000E+00 -.299E+01   -.297E-01 0.318E-13 -.354E-01
   0.607E+02 0.308E+02 0.388E+02   -.671E+02 -.327E+02 -.413E+02   0.651E+01 0.179E+01 0.255E+01   -.157E-01 0.203E-01 -.159E-01
   0.607E+02 -.308E+02 0.388E+02   -.671E+02 0.327E+02 -.413E+02   0.651E+01 -.179E+01 0.255E+01   -.157E-01 -.203E-01 -.159E-01
   -.268E+02 0.873E+02 -.584E+01   0.310E+02 -.943E+02 0.607E+01   -.428E+01 0.705E+01 -.207E+00   -.408E-02 0.128E-01 -.101E-01
   -.268E+02 -.873E+02 -.584E+01   0.310E+02 0.943E+02 0.607E+01   -.428E+01 -.705E+01 -.207E+00   -.408E-02 -.128E-01 -.101E-01
   -.477E+02 -.322E+02 -.520E+02   0.519E+02 0.338E+02 0.478E+02   -.427E+01 -.157E+01 0.436E+01   0.224E-02 0.116E-01 -.230E-01
   -.477E+02 0.322E+02 -.520E+02   0.519E+02 -.338E+02 0.478E+02   -.427E+01 0.157E+01 0.436E+01   0.224E-02 -.116E-01 -.230E-01
   0.279E+02 -.389E+02 -.958E+02   -.344E+02 0.419E+02 0.942E+02   0.661E+01 -.307E+01 0.172E+01   0.149E-02 0.961E-02 -.191E-01
   0.279E+02 0.389E+02 -.958E+02   -.344E+02 -.419E+02 0.942E+02   0.661E+01 0.307E+01 0.172E+01   0.149E-02 -.961E-02 -.191E-01
   -.792E+02 0.371E+02 -.902E+02   0.869E+02 -.393E+02 0.893E+02   -.785E+01 0.236E+01 0.986E+00   0.933E-03 0.166E-01 -.188E-01
   -.792E+02 -.371E+02 -.902E+02   0.869E+02 0.393E+02 0.893E+02   -.785E+01 -.236E+01 0.986E+00   0.933E-03 -.166E-01 -.188E-01
   0.152E+02 0.691E+02 -.957E+02   -.199E+02 -.755E+02 0.947E+02   0.472E+01 0.660E+01 0.104E+01   0.861E-02 0.176E-01 -.236E-01
   0.152E+02 -.691E+02 -.957E+02   -.199E+02 0.755E+02 0.947E+02   0.472E+01 -.660E+01 0.104E+01   0.861E-02 -.176E-01 -.236E-01
   0.428E+01 0.752E+02 -.969E+01   -.463E+01 -.827E+02 0.122E+02   0.331E+00 0.753E+01 -.247E+01   0.892E-02 0.134E-01 -.147E-01
   0.428E+01 -.752E+02 -.969E+01   -.463E+01 0.827E+02 0.122E+02   0.331E+00 -.753E+01 -.247E+01   0.892E-02 -.134E-01 -.147E-01
   -.302E+02 -.432E+02 -.499E+02   0.331E+02 0.478E+02 0.560E+02   -.293E+01 -.471E+01 -.621E+01   0.991E-02 0.184E-01 -.207E-01
   -.302E+02 0.432E+02 -.499E+02   0.331E+02 -.478E+02 0.560E+02   -.293E+01 0.471E+01 -.621E+01   0.991E-02 -.184E-01 -.207E-01
   0.465E+02 -.117E-12 -.774E+01   -.517E+02 0.628E-13 0.141E+02   0.519E+01 0.000E+00 -.635E+01   0.149E-01 0.760E-13 -.786E-02
   -.764E+02 0.248E-12 0.449E+02   0.840E+02 0.437E-13 -.423E+02   -.768E+01 0.000E+00 -.258E+01   0.719E-02 0.360E-13 -.116E-01
   0.163E+02 0.166E-12 -.217E+03   -.180E+02 0.203E-13 0.225E+03   0.166E+01 0.000E+00 -.801E+01   0.310E-01 -.260E-13 0.282E-01
   -.758E+02 0.131E-12 -.124E+03   0.832E+02 -.218E-12 0.123E+03   -.734E+01 0.000E+00 0.807E+00   0.244E-01 -.301E-13 -.771E-02
   0.455E+02 0.379E-12 -.149E+03   -.476E+02 -.618E-13 0.157E+03   0.207E+01 0.000E+00 -.773E+01   -.425E-04 0.103E-12 -.242E-01
   0.135E+02 0.104E-12 -.219E+03   -.159E+02 -.521E-13 0.227E+03   0.239E+01 0.000E+00 -.799E+01   -.388E-04 -.271E-13 -.179E-02
   0.863E+02 -.850E-13 -.185E+03   -.933E+02 -.548E-13 0.189E+03   0.708E+01 0.000E+00 -.447E+01   -.739E-03 0.353E-13 -.977E-02
   -.948E+02 -.726E-13 -.137E+03   0.103E+03 -.564E-13 0.137E+03   -.832E+01 0.000E+00 0.507E+00   0.210E-02 0.212E-13 -.109E-01
   -.269E+02 0.116E+02 0.894E+02   0.312E+02 -.110E+02 -.920E+02   -.473E+01 -.580E+00 0.301E+01   0.417E-01 -.252E-01 -.267E-01
   -.269E+02 -.116E+02 0.894E+02   0.312E+02 0.110E+02 -.920E+02   -.473E+01 0.580E+00 0.301E+01   0.417E-01 0.252E-01 -.267E-01
   0.229E+02 0.657E+02 0.895E+02   -.259E+02 -.717E+02 -.919E+02   0.325E+01 0.624E+01 0.241E+01   0.165E-01 -.192E-01 -.152E-01
   0.229E+02 -.657E+02 0.895E+02   -.259E+02 0.717E+02 -.919E+02   0.325E+01 -.624E+01 0.241E+01   0.165E-01 0.192E-01 -.152E-01
   0.874E+01 0.430E+02 -.215E+03   -.926E+01 -.474E+02 0.222E+03   0.519E+00 0.428E+01 -.734E+01   0.727E-03 0.131E-01 -.586E-02
   0.874E+01 -.430E+02 -.215E+03   -.926E+01 0.474E+02 0.222E+03   0.519E+00 -.428E+01 -.734E+01   0.727E-03 -.131E-01 -.586E-02
   -.384E+01 -.407E+02 -.147E+03   0.523E+01 0.472E+02 0.148E+03   -.156E+01 -.653E+01 -.120E+01   -.838E-03 0.767E-02 -.134E-01
   -.384E+01 0.407E+02 -.147E+03   0.523E+01 -.472E+02 0.148E+03   -.156E+01 0.653E+01 -.120E+01   -.838E-03 -.767E-02 -.134E-01
   0.643E+02 0.452E+02 -.121E+03   -.705E+02 -.503E+02 0.120E+03   0.615E+01 0.495E+01 0.706E+00   -.260E-01 0.204E-01 -.127E-01
   0.643E+02 -.452E+02 -.121E+03   -.705E+02 0.503E+02 0.120E+03   0.615E+01 -.495E+01 0.706E+00   -.260E-01 -.204E-01 -.127E-01
   -.552E+02 0.418E+02 -.172E+03   0.613E+02 -.462E+02 0.175E+03   -.608E+01 0.427E+01 -.287E+01   -.125E-01 0.377E-01 -.200E-03
   -.552E+02 -.418E+02 -.172E+03   0.613E+02 0.462E+02 0.175E+03   -.608E+01 -.427E+01 -.287E+01   -.125E-01 -.377E-01 -.200E-03
   -.210E+02 0.744E+02 0.819E+02   0.240E+02 -.809E+02 -.832E+02   -.309E+01 0.677E+01 0.143E+01   -.256E-01 -.176E-01 -.186E-01
   -.210E+02 -.744E+02 0.819E+02   0.240E+02 0.809E+02 -.832E+02   -.309E+01 -.677E+01 0.143E+01   -.256E-01 0.176E-01 -.186E-01
   0.288E+02 0.393E+01 0.126E+03   -.338E+02 -.347E+01 -.131E+03   0.500E+01 -.428E+00 0.509E+01   -.779E-01 -.324E-01 -.318E-01
   0.288E+02 -.393E+01 0.126E+03   -.338E+02 0.347E+01 -.131E+03   0.500E+01 0.428E+00 0.509E+01   -.779E-01 0.324E-01 -.318E-01
   0.165E+02 0.202E-12 -.350E+02   -.181E+02 -.413E-13 0.397E+02   0.170E+01 0.000E+00 -.466E+01   -.419E-02 0.165E-12 -.301E-01
   0.730E+02 -.173E-12 -.139E+02   -.795E+02 -.472E-13 0.103E+02   0.674E+01 0.000E+00 0.357E+01   -.215E-02 0.127E-12 -.281E-01
 -----------------------------------------------------------------------------------------------
   0.411E+02 -.447E-10 -.204E+03   -.597E-12 0.277E-12 0.386E-11   -.425E+02 0.000E+00 0.213E+03   0.136E+01 -.134E-11 -.989E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.28291      8.02780      1.42327         0.004727      0.000000      0.034716
      4.56549      8.02780      5.48167        -0.047510      0.000000      0.016741
      5.33495     13.10538      4.15113         0.011358     -0.026156      0.006874
      5.33495      2.95022      4.15113         0.011358      0.026156      0.006874
      1.14852      0.00000      5.13256        -0.045871      0.000000     -0.072556
      2.55077      0.00000      0.10841        -0.100291      0.000000      0.003262
      2.83461      5.56532      1.24483        -0.001029     -0.037471      0.001671
      2.83461     10.49028      1.24483        -0.001029      0.037471      0.001671
      9.48052     11.95689      2.94227        -0.033839      0.045933     -0.146641
      9.48052      4.09871      2.94227        -0.033839     -0.045933     -0.146641
      1.22998     11.91795      8.60961        -0.074395      0.004120      0.048996
      1.22998      4.13765      8.60961        -0.074395     -0.004120      0.048996
      7.74697      0.00000      8.93409        -0.238323      0.000000      0.133416
      3.23697      8.02780      9.19222        -0.036933      0.000000      0.185756
      5.56721     12.43727      8.14305        -0.126287      0.151126     -0.090099
      5.56721      3.61833      8.14305        -0.126287     -0.151126     -0.090099
      8.44892     13.29841      7.27024         0.232740     -0.166188     -0.398151
      8.44892      2.75719      7.27024         0.232740      0.166188     -0.398151
      3.51938     10.78646      7.65259         0.246014      0.116585      0.074496
      3.51938      5.26914      7.65259         0.246014     -0.116585      0.074496
      9.23235      5.45301      0.62521         0.046140     -0.452955     -0.307488
      9.23235     10.60259      0.62521         0.046140      0.452955     -0.307488
      4.64502      2.81225      0.91992         0.541414     -0.089925     -0.013679
      4.64502     13.24335      0.91992         0.541414      0.089925     -0.013679
      1.33209      8.02780      5.39452        -0.007846      0.000000     -0.009900
      8.21676      8.02780     10.02684         0.024171      0.000000     -0.204578
      3.36170     14.20730      6.71831         0.155122     -0.028340      0.124495
      3.36170      1.84830      6.71831         0.155122      0.028340      0.124495
      6.95590      0.00000      4.81375         0.010600      0.000000     -0.173210
      0.01536      0.00000      2.28402        -0.118080      0.000000     -0.224233
      5.46099      6.05909      3.51077         0.041065     -0.048957     -0.008244
      5.46099      9.99651      3.51077         0.041065      0.048957     -0.008244
      3.54032     11.59583      8.93709         0.007182      0.107530     -0.098309
      3.54032      4.45977      8.93709         0.007182     -0.107530     -0.098309
      8.92984     12.08230      8.02899         0.130327      0.120178      0.027673
      8.92984      3.97330      8.02899         0.130327     -0.120178      0.027673
      7.00940     13.10040      6.97780        -0.346829      0.040134      0.051819
      7.00940      2.95520      6.97780        -0.346829     -0.040134      0.051819
      8.55987     14.45839      8.27809         0.029675     -0.104848     -0.164567
      8.55987      1.59721      8.27809         0.029675      0.104848     -0.164567
      3.92129      9.38468      7.97967         0.079963     -0.015328     -0.081709
      3.92129      6.67092      7.97967         0.079963      0.015328     -0.081709
      2.13521     10.85421      7.14140        -0.073185     -0.037112     -0.186076
      2.13521      5.20139      7.14140        -0.073185      0.037112     -0.186076
      9.25227     13.58639      6.10063        -0.130858      0.020881      0.448878
      9.25227      2.46921      6.10063        -0.130858     -0.020881      0.448878
      4.55170     11.32014      6.74117        -0.083657     -0.021632      0.071274
      4.55170      4.73546      6.74117        -0.083657      0.021632      0.071274
      1.41123      8.02780      8.41391        -0.654811      0.000000      0.138160
      8.21574     10.93755      4.40356         0.050928      0.019953      0.052796
      8.21574      5.11805      4.40356         0.050928     -0.019953      0.052796
      1.51297     13.89529      8.95323         0.012743     -0.100072      0.034100
      1.51297      2.16031      8.95323         0.012743      0.100072      0.034100
      6.33596     10.70065      9.09192         0.082336      0.005143     -0.138688
      6.33596      5.35495      9.09192         0.082336     -0.005143     -0.138688
      1.43650     11.00338      4.09246         0.153653      0.038366      0.170288
      1.43650      5.05222      4.09246         0.153653     -0.038366      0.170288
      3.01144      8.02780      2.38472         0.080162      0.000000      0.030558
      4.88545      4.17164      0.40929         0.052173      0.019821     -0.077285
      4.88545     11.88396      0.40929         0.052173     -0.019821     -0.077285
      9.43112      3.95831      0.87615        -0.046265      0.493423      0.000353
      9.43112     12.09729      0.87615        -0.046265     -0.493423      0.000353
      0.68359      5.95193     -0.27146        -0.074680      0.037044      0.085297
      0.68359     10.10367     -0.27146        -0.074680     -0.037044      0.085297
      7.88252      5.74837      0.12892         0.167869      0.053165      0.102719
      7.88252     10.30723      0.12892         0.167869     -0.053165      0.102719
      4.21048      1.90186     -0.14965        -0.049872     -0.103035     -0.099576
      4.21048     14.15374     -0.14965        -0.049872      0.103035     -0.099576
      5.86115      2.27147      1.61874        -0.104146      0.083330     -0.150325
      5.86115     13.78413      1.61874        -0.104146     -0.083330     -0.150325
      9.41559      6.03457      2.04213        -0.007812      0.037719     -0.051124
      9.41559     10.02103      2.04213        -0.007812     -0.037719     -0.051124
      3.57301      2.87751      2.00326        -0.108416      0.108538      0.308146
      3.57301     13.17809      2.00326        -0.108416     -0.108538      0.308146
      4.94789      8.02780     10.45187        -0.031751      0.000000      0.095917
      6.19847      0.00000     10.19075         0.290671      0.000000      0.026537
     -0.49558      0.00000     10.56682         0.064377      0.000000      0.320547
      1.32828      2.57978      3.03023         0.036053     -0.103014     -0.031686
      1.32828     13.47582      3.03023         0.036053      0.103014     -0.031686
      5.84600     13.47093      9.85924         0.014659      0.019665      0.000060
      5.84600      2.58467      9.85924         0.014659     -0.019665      0.000060
      0.76430     10.59260     10.10688         0.089911      0.237497     -0.150852
      0.76430      5.46300     10.10688         0.089911     -0.237497     -0.150852
      8.04179      2.59312      2.99079        -0.024102     -0.189979     -0.133838
      8.04179     13.46248      2.99079        -0.024102      0.189979     -0.133838
      5.68235      0.00000      7.57630         0.044775      0.000000      0.235992
      1.33907      8.02780      7.39353        -0.017980      0.000000     -0.010321
      0.49247      8.02780      8.79879         0.390737      0.000000     -0.193840
      7.31588     10.67073      4.04455         0.055821     -0.030182      0.023503
      7.31588      5.38487      4.04455         0.055821      0.030182      0.023503
      8.70787     10.09386      4.42252        -0.095373      0.020293     -0.000112
      8.70787      5.96174      4.42252        -0.095373     -0.020293     -0.000112
      2.18924     14.14738      8.21981        -0.068647      0.049727      0.080400
      2.18924      1.90822      8.21981        -0.068647     -0.049727      0.080400
      0.63853     14.30291      8.70121         0.097632      0.008846      0.052291
      0.63853      1.75269      8.70121         0.097632     -0.008846      0.052291
      7.26149     10.40383      8.96704        -0.089351      0.146832     -0.027978
      7.26149      5.65177      8.96704        -0.089351     -0.146832     -0.027978
      5.78654      9.89812      8.96002         0.011083      0.204526      0.030242
      5.78654      6.15748      8.96002         0.011083     -0.204526      0.030242
      1.39723     10.07490      4.42376        -0.033015      0.036391     -0.008481
      1.39723      5.98070      4.42376        -0.033015     -0.036391     -0.008481
      1.77890     11.53581      4.83507        -0.016553     -0.052478     -0.123000
      1.77890      4.51979      4.83507        -0.016553      0.052478     -0.123000
      2.42193      8.02780      3.16338        -0.049193      0.000000      0.006085
      3.92909      8.02780      2.73149        -0.083452      0.000000      0.021019
      4.76599      8.02780     11.41462         0.013568      0.000000     -0.106864
      5.94527      8.02780     10.35265         0.025591      0.000000     -0.035867
      5.42700      0.00000      8.52219        -0.128652      0.000000      0.233133
     -0.75233      0.00000     11.50881         0.034795      0.000000     -0.295235
      5.37798      0.00000     10.70314         0.052786      0.000000      0.060822
      0.48133      0.00000     10.53041        -0.199501      0.000000     -0.075502
      2.20515      2.67559      2.46710        -0.393663      0.021944      0.406382
      2.20515     13.38001      2.46710        -0.393663     -0.021944      0.406382
      0.90064      1.74393      2.70223         0.204460      0.252262      0.007163
      0.90064     14.31167      2.70223         0.204460     -0.252262      0.007163
      5.79060     12.99944     10.70406         0.004564     -0.132144     -0.003147
      5.79060      3.05616     10.70406         0.004564      0.132144     -0.003147
      6.07505     14.43746     10.05196        -0.138791     -0.065470     -0.143065
      6.07505      1.61814     10.05196        -0.138791      0.065470     -0.143065
      0.00963      9.96191     10.01425        -0.051831     -0.102653      0.075474
      0.00963      6.09369     10.01425        -0.051831      0.102653      0.075474
      1.50749     10.04830     10.44943         0.024075     -0.086950      0.131983
      1.50749      6.00730     10.44943         0.024075      0.086950      0.131983
      8.44951      1.70688      2.79544        -0.172166      0.298926      0.116619
      8.44951     14.34872      2.79544        -0.172166     -0.298926      0.116619
      7.33332      2.64615      2.27235        -0.047995      0.025944      0.010654
      7.33332     13.40945      2.27235        -0.047995     -0.025944      0.010654
      6.51136      0.00000      6.03110         0.074466      0.000000      0.069688
      4.79580      0.00000      7.11775         0.276363      0.000000     -0.031291
 -----------------------------------------------------------------------------------
    total drift:                                0.007476     -0.000000      0.005138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.4856809732 eV

  energy  without entropy=     -668.4360309285  energy(sigma->0) =     -668.46085595
 
 d Force = 0.3391219E-01[-0.139E-02, 0.692E-01]  d Energy = 0.3411877E-01-0.207E-03
 d Force = 0.2202134E+01[ 0.294E+01, 0.147E+01]  d Ewald  = 0.2202161E+01-0.275E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.6827019E-02  (-0.3946154E+01)
 number of electron     559.9999921 magnetization 
 augmentation part       34.6278609 magnetization 

  free energy =  -0.660243368752E+03  energy without entropy=  -0.660194524638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1136414E+00  (-0.1271450E+00)
 number of electron     559.9999924 magnetization 
 augmentation part       34.5775873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3674
  0.3674

  free energy =  -0.660357010186E+03  energy without entropy=  -0.660311625467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1169842E-01  (-0.1278802E+00)
 number of electron     559.9999920 magnetization 
 augmentation part       34.6400727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4953
  0.8165  0.1741

  free energy =  -0.660368708605E+03  energy without entropy=  -0.660323563355E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2083202E-01  (-0.1412740E-01)
 number of electron     559.9999923 magnetization 
 augmentation part       34.7369013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3829
  0.8194  0.1646  0.1646

  free energy =  -0.660347876583E+03  energy without entropy=  -0.660321396738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2074854E-01  (-0.7960218E-02)
 number of electron     559.9999921 magnetization 
 augmentation part       34.6114710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6729
  1.3606  1.0303  0.1906  0.1101

  free energy =  -0.660327128040E+03  energy without entropy=  -0.660278747230E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1228162E-01  (-0.2471967E-01)
 number of electron     559.9999924 magnetization 
 augmentation part       34.5762273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.0239  1.0273  0.5243  0.2085  0.1093

  free energy =  -0.660339409660E+03  energy without entropy=  -0.660293131978E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1490795E-01  (-0.1706761E-01)
 number of electron     559.9999921 magnetization 
 augmentation part       34.6216570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8133
  2.2420  0.9324  0.9324  0.4537  0.2102  0.1092

  free energy =  -0.660324501714E+03  energy without entropy=  -0.660275728335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.4251181E-04  (-0.5133537E-03)
 number of electron     559.9999921 magnetization 
 augmentation part       34.6216570 magnetization 

  free energy =  -0.660324459202E+03  energy without entropy=  -0.660275107134E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4702       2 -39.1579       3 -38.4779       4 -38.4779       5 -39.4445
       6 -37.9475       7 -37.2868       8 -37.2868       9 -41.7407      10 -41.7407
      11 -44.7004      12 -44.7004      13 -45.0304      14 -44.8297      15 -44.8465
      16 -44.8465      17 -99.6572      18 -99.6572      19-100.2279      20-100.2279
      21 -96.1081      22 -96.1081      23 -96.1901      24 -96.1901      25 -97.1915
      26 -98.4060      27 -97.4851      28 -97.4851      29 -98.6356      30 -96.6766
      31 -95.9941      32 -95.9941      33 -79.7578      34 -79.7578      35 -79.3115
      36 -79.3115      37 -79.4070      38 -79.4070      39 -79.6349      40 -79.6349
      41 -80.0597      42 -80.0597      43 -79.8535      44 -79.8535      45 -78.7775
      46 -78.7775      47 -79.6859      48 -79.6859      49 -80.0227      50 -78.0709
      51 -78.0709      52 -79.9160      53 -79.9160      54 -80.7187      55 -80.7187
      56 -78.6775      57 -78.6775      58 -77.8869      59 -75.6719      60 -75.6719
      61 -75.9099      62 -75.9099      63 -75.7388      64 -75.7388      65 -75.7504
      66 -75.7504      67 -75.8141      68 -75.8141      69 -75.9139      70 -75.9139
      71 -75.9489      72 -75.9489      73 -76.1690      74 -76.1690      75 -81.1640
      76 -79.7016      77 -81.4110      78 -77.2981      79 -77.2981      80 -80.8206
      81 -80.8206      82 -80.9817      83 -80.9817      84 -77.5426      85 -77.5426
      86 -79.7209      87 -42.5606      88 -43.5218      89 -41.1339      90 -41.1339
      91 -42.0803      92 -42.0803      93 -42.6030      94 -42.6030      95 -43.3959
      96 -43.3959      97 -44.2808      98 -44.2808      99 -44.3397     100 -44.3397
     101 -42.1299     102 -42.1299     103 -42.5417     104 -42.5417     105 -41.8652
     106 -41.7049     107 -44.8047     108 -44.1830     109 -43.6986     110 -45.3105
     111 -44.5110     112 -45.1808     113 -39.9149     114 -39.9149     115 -41.0615
     116 -41.0615     117 -44.8633     118 -44.8633     119 -43.7511     120 -43.7511
     121 -44.2283     122 -44.2283     123 -44.5318     124 -44.5318     125 -41.2256
     126 -41.2256     127 -40.4822     128 -40.4822     129 -42.1955     130 -42.9492
 
 
 
 E-fermi :  -2.0184     XC(G=0):  -4.2028     alpha+bet : -3.1975

 Fermi energy:        -2.0184169311

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1410      2.00000
      2     -31.8926      2.00000
      3     -31.1941      2.00000
      4     -31.1940      2.00000
      5     -30.6651      2.00000
      6     -30.1850      2.00000
      7     -30.0224      2.00000
      8     -30.0210      2.00000
      9     -28.7619      2.00000
     10     -28.7523      2.00000
     11     -27.9828      2.00000
     12     -27.9781      2.00000
     13     -26.0743      2.00000
     14     -25.6452      2.00000
     15     -25.5445      2.00000
     16     -25.5369      2.00000
     17     -25.5073      2.00000
     18     -25.4292      2.00000
     19     -25.3252      2.00000
     20     -25.3192      2.00000
     21     -24.7823      2.00000
     22     -24.7576      2.00000
     23     -24.6110      2.00000
     24     -24.5806      2.00000
     25     -24.5800      2.00000
     26     -24.5188      2.00000
     27     -24.5142      2.00000
     28     -24.5100      2.00000
     29     -24.5087      2.00000
     30     -24.5040      2.00000
     31     -24.4845      2.00000
     32     -24.4075      2.00000
     33     -24.1849      2.00000
     34     -24.1839      2.00000
     35     -23.9526      2.00000
     36     -23.9496      2.00000
     37     -23.7712      2.00000
     38     -23.7534      2.00000
     39     -23.7506      2.00000
     40     -23.7318      2.00000
     41     -23.6697      2.00000
     42     -23.3455      2.00000
     43     -23.3436      2.00000
     44     -22.7132      2.00000
     45     -22.7129      2.00000
     46     -22.6097      2.00000
     47     -22.2312      2.00000
     48     -22.2219      2.00000
     49     -21.8681      2.00000
     50     -21.8601      2.00000
     51     -20.5128      2.00000
     52     -20.5128      2.00000
     53     -20.4793      2.00000
     54     -20.4780      2.00000
     55     -20.4100      2.00000
     56     -20.4070      2.00000
     57     -20.3487      2.00000
     58     -20.3484      2.00000
     59     -20.2828      2.00000
     60     -20.2824      2.00000
     61     -20.0371      2.00000
     62     -20.0336      2.00000
     63     -18.8034      2.00000
     64     -17.8422      2.00000
     65     -17.1290      2.00000
     66     -17.0283      2.00000
     67     -16.7461      2.00000
     68     -16.4214      2.00000
     69     -15.8419      2.00000
     70     -15.7766      2.00000
     71     -15.6680      2.00000
     72     -15.5860      2.00000
     73     -15.5347      2.00000
     74     -15.4531      2.00000
     75     -15.1744      2.00000
     76     -15.1688      2.00000
     77     -14.7146      2.00000
     78     -14.7112      2.00000
     79     -14.6817      2.00000
     80     -14.6765      2.00000
     81     -14.6621      2.00000
     82     -14.6565      2.00000
     83     -14.4248      2.00000
     84     -14.2514      2.00000
     85     -14.1716      2.00000
     86     -14.1343      2.00000
     87     -14.1279      2.00000
     88     -14.1271      2.00000
     89     -13.9593      2.00000
     90     -13.9540      2.00000
     91     -13.7347      2.00000
     92     -13.6940      2.00000
     93     -13.6493      2.00000
     94     -13.6191      2.00000
     95     -13.6154      2.00000
     96     -13.6141      2.00000
     97     -13.5547      2.00000
     98     -13.5511      2.00000
     99     -13.5258      2.00000
    100     -13.4721      2.00000
    101     -13.4698      2.00000
    102     -13.3377      2.00000
    103     -13.2913      2.00000
    104     -13.2614      2.00000
    105     -13.1458      2.00000
    106     -13.1107      2.00000
    107     -12.5483      2.00000
    108     -12.4518      2.00000
    109     -12.4073      2.00000
    110     -12.3740      2.00000
    111     -12.1566      2.00000
    112     -12.0095      2.00000
    113     -11.7979      2.00000
    114     -11.7270      2.00000
    115     -11.7042      2.00000
    116     -11.6179      2.00000
    117     -11.5077      2.00000
    118     -11.4672      2.00000
    119     -11.3954      2.00000
    120     -11.3861      2.00000
    121     -11.3439      2.00000
    122     -11.2474      2.00000
    123     -11.1745      2.00000
    124     -11.1085      2.00000
    125     -11.0245      2.00000
    126     -10.8659      2.00000
    127     -10.7580      2.00000
    128     -10.7262      2.00000
    129     -10.6478      2.00000
    130     -10.5485      2.00000
    131     -10.5245      2.00000
    132     -10.5088      2.00000
    133     -10.4629      2.00000
    134     -10.4501      2.00000
    135     -10.4070      2.00000
    136     -10.3837      2.00000
    137     -10.1159      2.00000
    138     -10.1128      2.00000
    139     -10.0060      2.00000
    140      -9.9878      2.00000
    141      -9.9716      2.00000
    142      -9.9461      2.00000
    143      -9.8509      2.00000
    144      -9.8384      2.00000
    145      -9.5081      2.00000
    146      -9.4667      2.00000
    147      -9.4240      2.00000
    148      -9.2764      2.00000
    149      -9.2148      2.00000
    150      -9.2136      2.00000
    151      -8.8311      2.00000
    152      -8.7771      2.00000
    153      -8.6309      2.00000
    154      -8.5963      2.00000
    155      -8.5065      2.00000
    156      -8.4851      2.00000
    157      -8.4693      2.00000
    158      -8.3866      2.00000
    159      -8.3681      2.00000
    160      -8.2626      2.00000
    161      -8.2546      2.00000
    162      -8.2051      2.00000
    163      -8.1636      2.00000
    164      -8.0535      2.00000
    165      -8.0369      2.00000
    166      -8.0299      2.00000
    167      -8.0158      2.00000
    168      -7.9814      2.00000
    169      -7.9140      2.00000
    170      -7.8976      2.00000
    171      -7.8535      2.00000
    172      -7.8454      2.00000
    173      -7.8317      2.00000
    174      -7.7855      2.00000
    175      -7.7809      2.00000
    176      -7.7185      2.00000
    177      -7.6867      2.00000
    178      -7.6580      2.00000
    179      -7.6014      2.00000
    180      -7.5717      2.00000
    181      -7.5151      2.00000
    182      -7.4962      2.00000
    183      -7.4877      2.00000
    184      -7.4117      2.00000
    185      -7.3873      2.00000
    186      -7.3848      2.00000
    187      -7.3708      2.00000
    188      -7.3238      2.00000
    189      -7.3172      2.00000
    190      -7.2532      2.00000
    191      -7.2509      2.00000
    192      -7.2215      2.00000
    193      -7.1679      2.00000
    194      -7.1624      2.00000
    195      -7.1227      2.00000
    196      -7.0278      2.00000
    197      -6.9014      2.00000
    198      -6.8315      2.00000
    199      -6.8243      2.00000
    200      -6.7874      2.00000
    201      -6.7587      2.00000
    202      -6.6806      2.00000
    203      -6.5554      2.00000
    204      -6.5373      2.00000
    205      -6.5016      2.00000
    206      -6.4626      2.00000
    207      -6.4070      2.00000
    208      -6.3268      2.00000
    209      -6.3121      2.00000
    210      -6.2971      2.00000
    211      -6.2367      2.00000
    212      -6.1429      2.00000
    213      -6.0683      2.00000
    214      -5.9891      2.00000
    215      -5.8578      2.00000
    216      -5.8530      2.00000
    217      -5.8023      2.00000
    218      -5.7114      2.00000
    219      -5.7044      2.00000
    220      -5.6971      2.00000
    221      -5.6813      2.00000
    222      -5.5123      2.00000
    223      -5.4958      2.00000
    224      -5.4794      2.00000
    225      -5.4279      2.00000
    226      -5.4015      2.00000
    227      -5.3871      2.00000
    228      -5.2932      2.00000
    229      -5.2260      2.00000
    230      -5.1292      2.00000
    231      -5.1077      2.00000
    232      -5.0915      2.00000
    233      -5.0831      2.00000
    234      -4.9355      2.00000
    235      -4.8373      2.00000
    236      -4.8259      2.00000
    237      -4.8062      2.00000
    238      -4.7601      2.00000
    239      -4.6824      2.00000
    240      -4.6692      2.00000
    241      -4.6268      2.00000
    242      -4.5505      2.00000
    243      -4.5302      2.00000
    244      -4.5260      2.00000
    245      -4.4813      2.00000
    246      -4.3983      2.00000
    247      -4.3359      2.00000
    248      -4.3081      2.00000
    249      -4.2784      2.00000
    250      -4.2473      2.00000
    251      -4.2291      2.00000
    252      -4.2066      2.00000
    253      -4.1276      2.00000
    254      -4.0706      2.00000
    255      -4.0669      2.00000
    256      -4.0465      2.00000
    257      -4.0303      2.00000
    258      -3.9796      2.00000
    259      -3.9361      2.00000
    260      -3.9261      2.00000
    261      -3.9083      2.00000
    262      -3.8579      2.00000
    263      -3.7877      2.00000
    264      -3.7725      2.00000
    265      -3.7473      2.00000
    266      -3.6948      2.00000
    267      -3.6429      2.00000
    268      -3.5539      2.00000
    269      -2.4844      2.00000
    270      -2.4359      2.00000
    271      -2.3850      2.00000
    272      -2.3656      2.00000
    273      -2.2659      2.00000
    274      -2.2536      2.00000
    275      -2.1758      1.99999
    276      -2.1617      1.99995
    277      -2.1152      1.99379
    278      -2.0892      1.95471
    279      -2.0673      1.83321
    280      -2.0436      1.52326
    281      -2.0402      1.46188
    282      -0.9771      0.00000
    283      -0.3205      0.00000
    284       0.0070      0.00000
    285       0.3068      0.00000
    286       0.4388      0.00000
    287       0.4607      0.00000
    288       0.7618      0.00000
    289       1.0016      0.00000
    290       1.1210      0.00000
    291       1.1509      0.00000
    292       1.4757      0.00000
    293       1.5615      0.00000
    294       1.6106      0.00000
    295       1.7776      0.00000
    296       1.9069      0.00000
    297       1.9447      0.00000
    298       2.0487      0.00000
    299       2.1537      0.00000
    300       2.1828      0.00000
    301       2.2193      0.00000
    302       2.2777      0.00000
    303       2.3567      0.00000
    304       2.3763      0.00000
    305       2.4452      0.00000
    306       2.5689      0.00000
    307       2.5722      0.00000
    308       2.6325      0.00000
    309       2.6448      0.00000
    310       2.6533      0.00000
    311       2.7244      0.00000
    312       2.7866      0.00000
    313       2.8109      0.00000
    314       2.8900      0.00000
    315       2.8990      0.00000
    316       2.9568      0.00000
    317       3.0159      0.00000
    318       3.0908      0.00000
    319       3.1113      0.00000
    320       3.1383      0.00000
    321       3.1902      0.00000
    322       3.2065      0.00000
    323       3.2297      0.00000
    324       3.2576      0.00000
    325       3.3837      0.00000
    326       3.3841      0.00000
    327       3.4010      0.00000
    328       3.4284      0.00000
    329       3.4643      0.00000
    330       3.5521      0.00000
    331       3.5994      0.00000
    332       3.6263      0.00000
    333       3.6550      0.00000
    334       3.6705      0.00000
    335       3.7245      0.00000
    336       3.7671      0.00000
    337       3.7699      0.00000
    338       3.7808      0.00000
    339       3.8137      0.00000
    340       3.8640      0.00000
    341       3.8777      0.00000
    342       3.8982      0.00000
    343       3.9363      0.00000
    344       3.9537      0.00000
    345       3.9580      0.00000
    346       4.0409      0.00000
    347       4.0506      0.00000
    348       4.1355      0.00000
    349       4.1509      0.00000
    350       4.1754      0.00000
    351       4.2046      0.00000
    352       4.2650      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1410      2.00000
      2     -31.8926      2.00000
      3     -31.1941      2.00000
      4     -31.1940      2.00000
      5     -30.6651      2.00000
      6     -30.1850      2.00000
      7     -30.0224      2.00000
      8     -30.0210      2.00000
      9     -28.7618      2.00000
     10     -28.7522      2.00000
     11     -27.9829      2.00000
     12     -27.9782      2.00000
     13     -26.0743      2.00000
     14     -25.6452      2.00000
     15     -25.5449      2.00000
     16     -25.5372      2.00000
     17     -25.5072      2.00000
     18     -25.4290      2.00000
     19     -25.3249      2.00000
     20     -25.3190      2.00000
     21     -24.7819      2.00000
     22     -24.7569      2.00000
     23     -24.6118      2.00000
     24     -24.5805      2.00000
     25     -24.5799      2.00000
     26     -24.5257      2.00000
     27     -24.5127      2.00000
     28     -24.5099      2.00000
     29     -24.5086      2.00000
     30     -24.4972      2.00000
     31     -24.4853      2.00000
     32     -24.4074      2.00000
     33     -24.1858      2.00000
     34     -24.1847      2.00000
     35     -23.9523      2.00000
     36     -23.9492      2.00000
     37     -23.7709      2.00000
     38     -23.7535      2.00000
     39     -23.7509      2.00000
     40     -23.7319      2.00000
     41     -23.6698      2.00000
     42     -23.3455      2.00000
     43     -23.3436      2.00000
     44     -22.7133      2.00000
     45     -22.7129      2.00000
     46     -22.6096      2.00000
     47     -22.2410      2.00000
     48     -22.2314      2.00000
     49     -21.8549      2.00000
     50     -21.8475      2.00000
     51     -20.5126      2.00000
     52     -20.5125      2.00000
     53     -20.4766      2.00000
     54     -20.4750      2.00000
     55     -20.4089      2.00000
     56     -20.4058      2.00000
     57     -20.3483      2.00000
     58     -20.3480      2.00000
     59     -20.2923      2.00000
     60     -20.2911      2.00000
     61     -20.0371      2.00000
     62     -20.0336      2.00000
     63     -18.8034      2.00000
     64     -17.8421      2.00000
     65     -17.1295      2.00000
     66     -17.0286      2.00000
     67     -16.7460      2.00000
     68     -16.4206      2.00000
     69     -15.8421      2.00000
     70     -15.7765      2.00000
     71     -15.6679      2.00000
     72     -15.5865      2.00000
     73     -15.5349      2.00000
     74     -15.4533      2.00000
     75     -15.1738      2.00000
     76     -15.1687      2.00000
     77     -14.7143      2.00000
     78     -14.7114      2.00000
     79     -14.6795      2.00000
     80     -14.6750      2.00000
     81     -14.6621      2.00000
     82     -14.6564      2.00000
     83     -14.4163      2.00000
     84     -14.2514      2.00000
     85     -14.1788      2.00000
     86     -14.1331      2.00000
     87     -14.1275      2.00000
     88     -14.0978      2.00000
     89     -13.9827      2.00000
     90     -13.9617      2.00000
     91     -13.7354      2.00000
     92     -13.6945      2.00000
     93     -13.6508      2.00000
     94     -13.6186      2.00000
     95     -13.6149      2.00000
     96     -13.6126      2.00000
     97     -13.5690      2.00000
     98     -13.5528      2.00000
     99     -13.5255      2.00000
    100     -13.4718      2.00000
    101     -13.4701      2.00000
    102     -13.3358      2.00000
    103     -13.3123      2.00000
    104     -13.2589      2.00000
    105     -13.1225      2.00000
    106     -13.0936      2.00000
    107     -12.5157      2.00000
    108     -12.4573      2.00000
    109     -12.4130      2.00000
    110     -12.4086      2.00000
    111     -12.1488      2.00000
    112     -12.0277      2.00000
    113     -11.7903      2.00000
    114     -11.7492      2.00000
    115     -11.7362      2.00000
    116     -11.6718      2.00000
    117     -11.4989      2.00000
    118     -11.4769      2.00000
    119     -11.3600      2.00000
    120     -11.3252      2.00000
    121     -11.3102      2.00000
    122     -11.2333      2.00000
    123     -11.1743      2.00000
    124     -10.9399      2.00000
    125     -10.9066      2.00000
    126     -10.8683      2.00000
    127     -10.7574      2.00000
    128     -10.7245      2.00000
    129     -10.6568      2.00000
    130     -10.5675      2.00000
    131     -10.5281      2.00000
    132     -10.4957      2.00000
    133     -10.4689      2.00000
    134     -10.4676      2.00000
    135     -10.4094      2.00000
    136     -10.4075      2.00000
    137     -10.3476      2.00000
    138     -10.1805      2.00000
    139     -10.1031      2.00000
    140     -10.0835      2.00000
    141     -10.0090      2.00000
    142      -9.9857      2.00000
    143      -9.9671      2.00000
    144      -9.9313      2.00000
    145      -9.4635      2.00000
    146      -9.4294      2.00000
    147      -9.1589      2.00000
    148      -9.1568      2.00000
    149      -9.1142      2.00000
    150      -9.0451      2.00000
    151      -8.8636      2.00000
    152      -8.8267      2.00000
    153      -8.6152      2.00000
    154      -8.5499      2.00000
    155      -8.5298      2.00000
    156      -8.5194      2.00000
    157      -8.4823      2.00000
    158      -8.4074      2.00000
    159      -8.3786      2.00000
    160      -8.3179      2.00000
    161      -8.2919      2.00000
    162      -8.2139      2.00000
    163      -8.1219      2.00000
    164      -8.1107      2.00000
    165      -8.1058      2.00000
    166      -8.0897      2.00000
    167      -7.9707      2.00000
    168      -7.9472      2.00000
    169      -7.9214      2.00000
    170      -7.8960      2.00000
    171      -7.8246      2.00000
    172      -7.7910      2.00000
    173      -7.7815      2.00000
    174      -7.7791      2.00000
    175      -7.7588      2.00000
    176      -7.7321      2.00000
    177      -7.6987      2.00000
    178      -7.6465      2.00000
    179      -7.6170      2.00000
    180      -7.5408      2.00000
    181      -7.5350      2.00000
    182      -7.5092      2.00000
    183      -7.4513      2.00000
    184      -7.4157      2.00000
    185      -7.4038      2.00000
    186      -7.3901      2.00000
    187      -7.3729      2.00000
    188      -7.3282      2.00000
    189      -7.3204      2.00000
    190      -7.2465      2.00000
    191      -7.2450      2.00000
    192      -7.2196      2.00000
    193      -7.1789      2.00000
    194      -7.1735      2.00000
    195      -7.1352      2.00000
    196      -7.0473      2.00000
    197      -6.8994      2.00000
    198      -6.8464      2.00000
    199      -6.8425      2.00000
    200      -6.7814      2.00000
    201      -6.7523      2.00000
    202      -6.6711      2.00000
    203      -6.5443      2.00000
    204      -6.5359      2.00000
    205      -6.4765      2.00000
    206      -6.4210      2.00000
    207      -6.4205      2.00000
    208      -6.3504      2.00000
    209      -6.3030      2.00000
    210      -6.2989      2.00000
    211      -6.2319      2.00000
    212      -6.1479      2.00000
    213      -6.0592      2.00000
    214      -5.9863      2.00000
    215      -5.8579      2.00000
    216      -5.8572      2.00000
    217      -5.7947      2.00000
    218      -5.6976      2.00000
    219      -5.6854      2.00000
    220      -5.6741      2.00000
    221      -5.6663      2.00000
    222      -5.5211      2.00000
    223      -5.4901      2.00000
    224      -5.4650      2.00000
    225      -5.4394      2.00000
    226      -5.4030      2.00000
    227      -5.3965      2.00000
    228      -5.2960      2.00000
    229      -5.2341      2.00000
    230      -5.1243      2.00000
    231      -5.1165      2.00000
    232      -5.0887      2.00000
    233      -5.0755      2.00000
    234      -4.9643      2.00000
    235      -4.8458      2.00000
    236      -4.8244      2.00000
    237      -4.8100      2.00000
    238      -4.7676      2.00000
    239      -4.7565      2.00000
    240      -4.7201      2.00000
    241      -4.6746      2.00000
    242      -4.5486      2.00000
    243      -4.5076      2.00000
    244      -4.5042      2.00000
    245      -4.4496      2.00000
    246      -4.3869      2.00000
    247      -4.3269      2.00000
    248      -4.3109      2.00000
    249      -4.2822      2.00000
    250      -4.2481      2.00000
    251      -4.2378      2.00000
    252      -4.2134      2.00000
    253      -4.1075      2.00000
    254      -4.0961      2.00000
    255      -4.0370      2.00000
    256      -4.0178      2.00000
    257      -4.0154      2.00000
    258      -3.9816      2.00000
    259      -3.9644      2.00000
    260      -3.9565      2.00000
    261      -3.9276      2.00000
    262      -3.8902      2.00000
    263      -3.7941      2.00000
    264      -3.7669      2.00000
    265      -3.7649      2.00000
    266      -3.6902      2.00000
    267      -3.6398      2.00000
    268      -3.5575      2.00000
    269      -2.4871      2.00000
    270      -2.4387      2.00000
    271      -2.3811      2.00000
    272      -2.3619      2.00000
    273      -2.2538      2.00000
    274      -2.2429      2.00000
    275      -2.1798      1.99999
    276      -2.1636      1.99996
    277      -2.1230      1.99689
    278      -2.0960      1.97187
    279      -2.0657      1.81877
    280      -2.0393      1.44561
    281      -1.8808      0.00010
    282      -0.7605      0.00000
    283      -0.3364      0.00000
    284      -0.2408      0.00000
    285      -0.1292      0.00000
    286       0.2060      0.00000
    287       0.7797      0.00000
    288       0.9310      0.00000
    289       1.1109      0.00000
    290       1.2320      0.00000
    291       1.2745      0.00000
    292       1.4008      0.00000
    293       1.4803      0.00000
    294       1.5590      0.00000
    295       1.7617      0.00000
    296       1.9056      0.00000
    297       1.9994      0.00000
    298       2.0211      0.00000
    299       2.1124      0.00000
    300       2.1419      0.00000
    301       2.2314      0.00000
    302       2.3455      0.00000
    303       2.4048      0.00000
    304       2.5013      0.00000
    305       2.5164      0.00000
    306       2.5533      0.00000
    307       2.6384      0.00000
    308       2.6764      0.00000
    309       2.7196      0.00000
    310       2.7665      0.00000
    311       2.8062      0.00000
    312       2.8164      0.00000
    313       2.8320      0.00000
    314       2.8822      0.00000
    315       2.9498      0.00000
    316       2.9804      0.00000
    317       3.0013      0.00000
    318       3.0915      0.00000
    319       3.1315      0.00000
    320       3.1596      0.00000
    321       3.1742      0.00000
    322       3.2467      0.00000
    323       3.2608      0.00000
    324       3.2664      0.00000
    325       3.2789      0.00000
    326       3.3766      0.00000
    327       3.4115      0.00000
    328       3.4216      0.00000
    329       3.4447      0.00000
    330       3.4678      0.00000
    331       3.4973      0.00000
    332       3.5417      0.00000
    333       3.5613      0.00000
    334       3.5954      0.00000
    335       3.6345      0.00000
    336       3.6612      0.00000
    337       3.7328      0.00000
    338       3.7350      0.00000
    339       3.7908      0.00000
    340       3.7969      0.00000
    341       3.8498      0.00000
    342       3.9145      0.00000
    343       3.9187      0.00000
    344       3.9454      0.00000
    345       3.9890      0.00000
    346       3.9955      0.00000
    347       4.0495      0.00000
    348       4.0921      0.00000
    349       4.1305      0.00000
    350       4.1356      0.00000
    351       4.1719      0.00000
    352       4.2403      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.643  -0.322   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.322  -1.847   0.000  -0.003   0.004   0.000  -0.003   0.004
  0.000   0.000 -17.295  -0.000  -0.000 -17.029  -0.000  -0.000
 -0.002  -0.003  -0.000 -17.312  -0.003  -0.000 -17.046  -0.003
  0.003   0.004  -0.000  -0.003 -17.314  -0.000  -0.003 -17.048
  0.000   0.000 -17.029  -0.000  -0.000 -16.760  -0.000  -0.000
 -0.002  -0.003  -0.000 -17.046  -0.003  -0.000 -16.776  -0.003
  0.003   0.004  -0.000  -0.003 -17.048  -0.000  -0.003 -16.779
 -0.000  -0.000   0.003   0.000   0.000   0.003   0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.003  -0.001  -0.000  -0.004  -0.002  -0.000  -0.003  -0.002
 -0.003  -0.001   0.000   0.004  -0.002   0.000   0.003  -0.002
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.050   0.063   0.000   0.051  -0.064   0.000   0.000   0.003   0.002   0.005
 -0.006   0.200   0.000   0.114  -0.183   0.000  -0.085   0.143   0.000   0.000  -0.010  -0.011  -0.019
  0.000   0.000   4.085   0.000   0.000  -1.949   0.000   0.000  -0.069   0.079   0.000   0.000   0.000
 -0.050   0.114   0.000   2.731  -0.356   0.000  -0.799   0.313   0.000   0.000   0.004  -0.020  -0.049
  0.063  -0.183   0.000  -0.356   2.561   0.000   0.313  -0.654   0.000   0.000   0.027  -0.016   0.000
  0.000   0.000  -1.949   0.000   0.000   1.829   0.000   0.000   0.056  -0.066   0.000   0.000   0.000
  0.051  -0.085   0.000  -0.799   0.313   0.000   0.876  -0.272   0.000   0.000   0.003   0.013   0.043
 -0.064   0.143   0.000   0.313  -0.654   0.000  -0.272   0.755   0.000   0.000  -0.021   0.017  -0.007
  0.000   0.000  -0.069   0.000   0.000   0.056   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.079   0.000   0.000  -0.066   0.000   0.000  -0.003   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.004   0.027   0.000   0.003  -0.021   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.011   0.000  -0.020  -0.016   0.000   0.013   0.017   0.000   0.000  -0.001   0.003   0.002
  0.005  -0.019   0.000  -0.049   0.000   0.000   0.043  -0.007   0.000   0.000   0.001   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196406
  Edisp (eV):   -8.23688

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89366.70226 88176.36317************    -0.00000     0.00000    61.94770
  Hartree 98439.68971 97921.26842-86565.68190    -0.00000    -0.00000   105.30308
  E(xc)   -2500.30364 -2504.48808 -2505.49893     0.00000    -0.00000    -0.04203
  Local  ************************178887.40004     0.00000     0.00000  -169.38792
  n-local  -662.27267  -677.10592  -681.36322    -0.00000    -0.00000    -3.91963
  augment   149.14668   159.65907   162.73234    -0.00000    -0.00000    -1.44850
  Kinetic 10088.51253 10288.52825 10297.65310     0.00000    -0.00000     5.91988
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.25954    -9.12057    -7.00735     0.00000     0.00000     0.32445
  -------------------------------------------------------------------------------------
  Total      -7.74257     1.57629    -5.82777     0.00000     0.00000    -1.30298
  in kB      -3.36680     0.68544    -2.53416     0.00000     0.00000    -0.56659
  external pressure =       -1.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.172E+03 0.127E-11 0.794E+03   -.170E+03 -.231E-13 -.795E+03   -.166E+01 0.000E+00 0.123E+01   -.312E-01 -.806E-14 0.819E-01
   -.149E+03 -.272E-11 -.286E+02   0.150E+03 0.229E-13 0.255E+02   -.383E+00 0.000E+00 0.301E+01   -.292E-01 0.217E-11 0.289E-01
   0.416E+02 -.494E+02 0.137E+03   -.416E+02 0.489E+02 -.141E+03   -.323E-01 0.374E+00 0.344E+01   -.238E-01 0.455E-01 0.201E-01
   0.416E+02 0.494E+02 0.137E+03   -.416E+02 -.489E+02 -.141E+03   -.323E-01 -.374E+00 0.344E+01   -.238E-01 -.455E-01 0.201E-01
   -.105E+03 -.304E-12 0.192E+02   0.105E+03 -.710E-14 -.207E+02   0.147E+00 0.000E+00 0.135E+01   0.330E-01 -.165E-11 0.254E-01
   0.165E+03 -.101E-11 0.112E+04   -.161E+03 -.102E-13 -.112E+04   -.374E+01 0.000E+00 0.147E+00   0.221E-01 -.120E-11 0.595E-02
   -.981E+02 -.114E+03 0.938E+03   0.984E+02 0.113E+03 -.939E+03   -.236E+00 0.390E+00 0.898E+00   0.850E-01 -.491E-01 0.392E-01
   -.981E+02 0.114E+03 0.938E+03   0.984E+02 -.113E+03 -.939E+03   -.236E+00 -.390E+00 0.898E+00   0.850E-01 0.491E-01 0.392E-01
   0.545E+01 -.128E+02 0.875E+02   -.566E+01 0.129E+02 -.894E+02   0.119E+00 -.187E+00 0.162E+01   0.157E-02 0.107E-01 0.221E-01
   0.545E+01 0.128E+02 0.875E+02   -.566E+01 -.129E+02 -.894E+02   0.119E+00 0.187E+00 0.162E+01   0.157E-02 -.107E-01 0.221E-01
   0.669E+01 0.418E+00 -.208E+03   -.788E+01 -.718E-01 0.208E+03   0.115E+01 -.330E+00 0.684E+00   0.356E-02 0.352E-03 -.125E-02
   0.669E+01 -.418E+00 -.208E+03   -.788E+01 0.718E-01 0.208E+03   0.115E+01 0.330E+00 0.684E+00   0.356E-02 -.352E-03 -.125E-02
   0.612E+01 0.324E-12 -.205E+03   -.448E+01 -.616E-14 0.204E+03   -.193E+01 0.000E+00 0.580E+00   -.145E-02 -.514E-12 -.144E-01
   0.154E+02 0.708E-14 -.273E+03   -.154E+02 0.626E-14 0.270E+03   -.156E-01 0.000E+00 0.309E+01   -.225E-02 0.438E-12 0.783E-02
   0.433E+01 -.176E+02 -.163E+03   -.290E+01 0.170E+02 0.163E+03   -.159E+01 0.777E+00 0.350E+00   -.483E-02 0.256E-02 -.520E-02
   0.433E+01 0.176E+02 -.163E+03   -.290E+01 -.170E+02 0.163E+03   -.159E+01 -.777E+00 0.350E+00   -.483E-02 -.256E-02 -.520E-02
   0.215E+01 0.351E+02 -.316E+03   0.697E+00 -.358E+02 0.310E+03   -.293E+01 0.380E+00 0.648E+01   0.108E-01 0.147E-01 -.131E-01
   0.215E+01 -.351E+02 -.316E+03   0.697E+00 0.358E+02 0.310E+03   -.293E+01 -.380E+00 0.648E+01   0.108E-01 -.147E-01 -.131E-01
   0.782E+01 0.471E+01 -.371E+03   -.773E+01 -.257E+01 0.370E+03   0.951E-02 -.200E+01 0.835E+00   -.381E-02 0.735E-02 0.656E-02
   0.782E+01 -.471E+01 -.371E+03   -.773E+01 0.257E+01 0.370E+03   0.951E-02 0.200E+01 0.835E+00   -.381E-02 -.735E-02 0.656E-02
   0.319E+02 0.118E+02 0.723E+03   -.326E+02 -.105E+02 -.727E+03   0.797E+00 -.162E+01 0.365E+01   -.928E-02 -.707E-03 0.688E-01
   0.319E+02 -.118E+02 0.723E+03   -.326E+02 0.105E+02 -.727E+03   0.797E+00 0.162E+01 0.365E+01   -.928E-02 0.707E-03 0.688E-01
   -.375E+02 0.423E+02 0.674E+03   0.388E+02 -.408E+02 -.678E+03   -.692E+00 -.144E+01 0.385E+01   0.270E-01 -.184E-01 0.942E-02
   -.375E+02 -.423E+02 0.674E+03   0.388E+02 0.408E+02 -.678E+03   -.692E+00 0.144E+01 0.385E+01   0.270E-01 0.184E-01 0.942E-02
   0.135E+03 -.252E-11 -.349E+02   -.135E+03 0.396E-14 0.345E+02   0.405E+00 0.000E+00 0.344E+00   -.767E-02 0.923E-12 0.434E-01
   0.140E+02 0.290E-11 -.820E+03   -.142E+02 0.605E-14 0.821E+03   0.214E+00 0.000E+00 -.954E+00   0.339E-01 0.194E-11 0.933E-02
   -.122E+00 -.829E+02 -.241E+03   0.188E+00 0.829E+02 0.239E+03   0.814E-01 0.181E-01 0.130E+01   0.270E-01 0.381E-02 0.118E-01
   -.122E+00 0.829E+02 -.241E+03   0.188E+00 -.829E+02 0.239E+03   0.814E-01 -.181E-01 0.130E+01   0.270E-01 -.381E-02 0.118E-01
   0.383E+02 -.881E-13 0.177E+03   -.366E+02 -.382E-13 -.181E+03   -.163E+01 0.000E+00 0.420E+01   0.142E-01 -.207E-11 0.129E-01
   0.429E+02 0.118E-11 0.639E+03   -.434E+02 -.346E-13 -.640E+03   0.386E+00 0.000E+00 0.834E+00   0.378E-02 -.101E-11 0.529E-01
   -.254E+02 -.581E+02 0.286E+03   0.250E+02 0.581E+02 -.287E+03   0.519E+00 0.420E-01 0.773E+00   -.226E-01 -.388E-01 0.440E-01
   -.254E+02 0.581E+02 0.286E+03   0.250E+02 -.581E+02 -.287E+03   0.519E+00 -.420E-01 0.773E+00   -.226E-01 0.388E-01 0.440E-01
   0.662E+01 -.149E+03 -.877E+03   -.561E+01 0.170E+03 0.915E+03   -.973E+00 -.209E+02 -.378E+02   -.166E-01 0.607E-03 -.156E-01
   0.662E+01 0.149E+03 -.877E+03   -.561E+01 -.170E+03 0.915E+03   -.973E+00 0.209E+02 -.378E+02   -.166E-01 -.607E-03 -.156E-01
   -.445E+02 0.276E+03 -.569E+03   0.486E+02 -.311E+03 0.587E+03   -.400E+01 0.353E+02 -.180E+02   0.129E-01 0.136E-01 -.105E-01
   -.445E+02 -.276E+03 -.569E+03   0.486E+02 0.311E+03 0.587E+03   -.400E+01 -.353E+02 -.180E+02   0.129E-01 -.136E-01 -.105E-01
   0.224E+03 0.582E+02 -.196E+03   -.261E+03 -.614E+02 0.178E+03   0.375E+02 0.318E+01 0.178E+02   -.139E-01 0.164E-01 -.222E-01
   0.224E+03 -.582E+02 -.196E+03   -.261E+03 0.614E+02 0.178E+03   0.375E+02 -.318E+01 0.178E+02   -.139E-01 -.164E-01 -.222E-01
   -.257E+02 -.149E+03 -.639E+03   0.310E+02 0.170E+03 0.662E+03   -.519E+01 -.209E+02 -.229E+02   0.747E-02 0.307E-02 -.282E-01
   -.257E+02 0.149E+03 -.639E+03   0.310E+02 -.170E+03 0.662E+03   -.519E+01 0.209E+02 -.229E+02   0.747E-02 -.307E-02 -.282E-01
   -.102E+03 0.206E+03 -.492E+03   0.117E+03 -.242E+03 0.495E+03   -.152E+02 0.362E+02 -.300E+01   -.167E-01 -.922E-03 0.215E-01
   -.102E+03 -.206E+03 -.492E+03   0.117E+03 0.242E+03 0.495E+03   -.152E+02 -.362E+02 -.300E+01   -.167E-01 0.922E-03 0.215E-01
   0.257E+03 0.104E+02 -.188E+03   -.298E+03 -.137E+02 0.164E+03   0.415E+02 0.331E+01 0.237E+02   0.101E-01 0.836E-02 0.545E-02
   0.257E+03 -.104E+02 -.188E+03   -.298E+03 0.137E+02 0.164E+03   0.415E+02 -.331E+01 0.237E+02   0.101E-01 -.836E-02 0.545E-02
   -.156E+03 -.412E+02 0.766E+02   0.184E+03 0.503E+02 -.120E+03   -.284E+02 -.906E+01 0.439E+02   0.196E-01 0.271E-01 0.175E-01
   -.156E+03 0.412E+02 0.766E+02   0.184E+03 -.503E+02 -.120E+03   -.284E+02 0.906E+01 0.439E+02   0.196E-01 -.271E-01 0.175E-01
   -.185E+03 -.588E+02 -.362E+02   0.214E+03 0.716E+02 -.280E+00   -.298E+02 -.128E+02 0.366E+02   -.148E-01 0.163E-01 -.268E-02
   -.185E+03 0.588E+02 -.362E+02   0.214E+03 -.716E+02 -.280E+00   -.298E+02 0.128E+02 0.366E+02   -.148E-01 -.163E-01 -.268E-02
   0.980E+02 0.130E-11 -.547E+03   -.735E+02 0.301E-14 0.559E+03   -.250E+02 0.000E+00 -.116E+02   0.473E-02 0.135E-11 0.538E-01
   0.350E+02 0.599E+02 0.309E+01   -.272E+02 -.228E+02 0.118E+02   -.785E+01 -.371E+02 -.149E+02   0.117E-01 0.278E-01 0.194E-01
   0.350E+02 -.599E+02 0.309E+01   -.272E+02 0.228E+02 0.118E+02   -.785E+01 0.371E+02 -.149E+02   0.117E-01 -.278E-01 0.194E-01
   -.976E+02 -.442E+02 -.745E+03   0.109E+03 0.324E+02 0.776E+03   -.114E+02 0.117E+02 -.310E+02   -.167E-02 0.433E-02 -.169E-01
   -.976E+02 0.442E+02 -.745E+03   0.109E+03 -.324E+02 0.776E+03   -.114E+02 -.117E+02 -.310E+02   -.167E-02 -.433E-02 -.169E-01
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 -----------------------------------------------------------------------------------------------
   0.431E+02 0.445E-10 -.214E+03   0.696E-12 0.187E-12 0.144E-12   -.433E+02 0.000E+00 0.213E+03   0.201E+00 0.122E-11 0.122E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.29689      8.02780      1.43183        -0.002399      0.000000      0.043727
      4.55113      8.02780      5.47806        -0.045639      0.000000      0.021266
      5.32818     13.10837      4.16019         0.024958     -0.032201     -0.025939
      5.32818      2.94723      4.16019         0.024958      0.032201     -0.025939
      1.16695      0.00000      5.13958        -0.054113      0.000000     -0.099420
      2.53559      0.00000      0.10164        -0.066434      0.000000     -0.004323
      2.83854      5.56589      1.24090         0.023913     -0.038687     -0.009783
      2.83854     10.48971      1.24090         0.023913      0.038687     -0.009783
      9.48755     11.95670      2.94196        -0.064432      0.026966     -0.173515
      9.48755      4.09890      2.94196        -0.064432     -0.026966     -0.173515
      1.23267     11.91988      8.60829        -0.063511     -0.010428      0.035938
      1.23267      4.13572      8.60829        -0.063511      0.010428      0.035938
      7.73302      0.00000      8.92434        -0.232843      0.000000      0.163925
      3.23473      8.02780      9.18679        -0.034905      0.000000      0.159885
      5.55633     12.44888      8.13307        -0.090730      0.166056     -0.058648
      5.55633      3.60672      8.13307        -0.090730     -0.166056     -0.058648
      8.45426     13.30031      7.26601        -0.117641     -0.229697     -0.098795
      8.45426      2.75529      7.26601        -0.117641      0.229697     -0.098795
      3.51916     10.78536      7.64567         0.090205      0.090965      0.133371
      3.51916      5.27024      7.64567         0.090205     -0.090965      0.133371
      9.23694      5.45217      0.62059         0.033767     -0.248752     -0.166536
      9.23694     10.60343      0.62059         0.033767      0.248752     -0.166536
      4.64150      2.80864      0.92569         0.614858     -0.035136     -0.194077
      4.64150     13.24696      0.92569         0.614858      0.035136     -0.194077
      1.31725      8.02780      5.40098        -0.005103      0.000000     -0.021213
      8.22657      8.02780     10.02848         0.010528      0.000000     -0.203037
      3.37804     14.20549      6.73260         0.168528     -0.012038      0.127564
      3.37804      1.85011      6.73260         0.168528      0.012038      0.127564
      6.96649      0.00000      4.81450         0.043085      0.000000     -0.274409
      0.01429      0.00000      2.29288        -0.131602      0.000000     -0.239963
      5.45971      6.05617      3.51692         0.045155     -0.053123     -0.005722
      5.45971      9.99943      3.51692         0.045155      0.053123     -0.005722
      3.53488     11.59891      8.92873         0.031153      0.101968     -0.117697
      3.53488      4.45669      8.92873         0.031153     -0.101968     -0.117697
      8.93183     12.08386      8.02507         0.158932      0.103252      0.026006
      8.93183      3.97174      8.02507         0.158932     -0.103252      0.026006
      7.01100     13.09910      6.97111        -0.173836      0.084445      0.056472
      7.01100      2.95650      6.97111        -0.173836     -0.084445      0.056472
      8.55839     14.45800      8.28069         0.036736     -0.132952     -0.230053
      8.55839      1.59760      8.28069         0.036736      0.132952     -0.230053
      3.91984      9.38487      7.97883         0.094730     -0.001946     -0.095046
      3.91984      6.67073      7.97883         0.094730      0.001946     -0.095046
      2.13283     10.85022      7.13509        -0.002905     -0.019227     -0.176435
      2.13283      5.20538      7.13509        -0.002905      0.019227     -0.176435
      9.26075     13.59048      6.10520        -0.013336      0.084065      0.219584
      9.26075      2.46512      6.10520        -0.013336     -0.084065      0.219584
      4.55163     11.31609      6.73456        -0.061305     -0.002454      0.044874
      4.55163      4.73951      6.73456        -0.061305      0.002454      0.044874
      1.40405      8.02780      8.41793        -0.453169      0.000000      0.093129
      8.22158     10.93945      4.39748        -0.005844      0.031480      0.054964
      8.22158      5.11615      4.39748        -0.005844     -0.031480      0.054964
      1.50845     13.89905      8.95905         0.010408     -0.083305      0.013865
      1.50845      2.15655      8.95905         0.010408      0.083305      0.013865
      6.33570     10.71205      9.09329        -0.008931      0.019900     -0.141036
      6.33570      5.34355      9.09329        -0.008931     -0.019900     -0.141036
      1.44543     11.00499      4.08890         0.122260      0.012884      0.109662
      1.44543      5.05061      4.08890         0.122260     -0.012884      0.109662
      3.00621      8.02780      2.39131         0.117077      0.000000     -0.021173
      4.89677      4.16430      0.40955        -0.025616     -0.082501     -0.001668
      4.89677     11.89130      0.40955        -0.025616      0.082501     -0.001668
      9.43762      3.96200      0.87237        -0.012743      0.368879     -0.034817
      9.43762     12.09360      0.87237        -0.012743     -0.368879     -0.034817
      0.68150      5.96404     -0.27639        -0.020317     -0.015767      0.054129
      0.68150     10.09156     -0.27639        -0.020317      0.015767      0.054129
      7.88634      5.75286      0.13096         0.084792      0.013486      0.041794
      7.88634     10.30274      0.13096         0.084792     -0.013486      0.041794
      4.20460      1.89722     -0.14435        -0.059387     -0.036113      0.048369
      4.20460     14.15838     -0.14435        -0.059387      0.036113      0.048369
      5.85353      2.26265      1.62745        -0.141725      0.074792     -0.120323
      5.85353     13.79295      1.62745        -0.141725     -0.074792     -0.120323
      9.42035      6.03424      2.03961         0.015766      0.013905     -0.052076
      9.42035     10.02136      2.03961         0.015766     -0.013905     -0.052076
      3.56767      2.88863      2.00643        -0.077017      0.098617      0.279754
      3.56767     13.16697      2.00643        -0.077017     -0.098617      0.279754
      4.94322      8.02780     10.45163        -0.006858      0.000000      0.059867
      6.19510      0.00000     10.20594         0.273663      0.000000      0.005698
     -0.49739      0.00000     10.56685        -0.148393      0.000000     -0.102994
      1.32559      2.57147      3.02604        -0.003469     -0.012527      0.045632
      1.32559     13.48413      3.02604        -0.003469      0.012527      0.045632
      5.83524     13.47264      9.85995         0.005949      0.005533     -0.026990
      5.83524      2.58296      9.85995         0.005949     -0.005533     -0.026990
      0.76121     10.59212     10.10108         0.106957      0.145855     -0.121424
      0.76121      5.46348     10.10108         0.106957     -0.145855     -0.121424
      8.04188      2.59671      2.98220        -0.022197     -0.006002      0.005733
      8.04188     13.45889      2.98220        -0.022197      0.006002      0.005733
      5.70237      0.00000      7.59630         0.058985      0.000000      0.195782
      1.33039      8.02780      7.39795        -0.017836      0.000000     -0.024073
      0.48967      8.02780      8.80290         0.228354      0.000000     -0.126755
      7.31487     10.68010      4.04695         0.104170     -0.024116      0.029040
      7.31487      5.37550      4.04695         0.104170      0.024116      0.029040
      8.70667     10.09214      4.40878        -0.085777     -0.007030      0.002645
      8.70667      5.96346      4.40878        -0.085777      0.007030      0.002645
      2.18761     14.15687      8.23293        -0.073453      0.031769      0.088629
      2.18761      1.89873      8.23293        -0.073453     -0.031769      0.088629
      0.63366     14.30734      8.70553         0.105463     -0.008108      0.062162
      0.63366      1.74826      8.70553         0.105463      0.008108      0.062162
      7.26202     10.42526      8.96273        -0.026424      0.124440     -0.039887
      7.26202      5.63034      8.96273        -0.026424     -0.124440     -0.039887
      5.79229      9.90443      8.96431         0.031257      0.228174      0.031305
      5.79229      6.15117      8.96431         0.031257     -0.228174      0.031305
      1.39814     10.07906      4.42639        -0.026788      0.044087     -0.002987
      1.39814      5.97654      4.42639        -0.026788     -0.044087     -0.002987
      1.79375     11.54058      4.82461         0.001206     -0.033714     -0.062753
      1.79375      4.51502      4.82461         0.001206      0.033714     -0.062753
      2.41028      8.02780      3.16345        -0.075996      0.000000      0.052645
      3.92207      8.02780      2.74263        -0.091458      0.000000      0.018340
      4.75846      8.02780     11.41338         0.030690      0.000000     -0.083969
      5.94136      8.02780     10.35385        -0.022379      0.000000     -0.026262
      5.43283      0.00000      8.53784        -0.169653      0.000000      0.296368
     -0.75906      0.00000     11.49921        -0.037574      0.000000      0.077546
      5.38361      0.00000     10.73358         0.080828      0.000000      0.049221
      0.47365      0.00000     10.52721         0.058522      0.000000     -0.050901
      2.20197      2.67387      2.46934        -0.333508      0.013946      0.353085
      2.20197     13.38173      2.46934        -0.333508     -0.013946      0.353085
      0.89505      1.74371      2.68620         0.189626      0.186075      0.006634
      0.89505     14.31189      2.68620         0.189626     -0.186075      0.006634
      5.79434     12.98657     10.69807         0.016748     -0.089893     -0.027433
      5.79434      3.06903     10.69807         0.016748      0.089893     -0.027433
      6.06466     14.43877     10.05740        -0.139570     -0.090682     -0.114734
      6.06466      1.61683     10.05740        -0.139570      0.090682     -0.114734
      0.01257      9.95239     10.00030        -0.009268     -0.057378      0.087664
      0.01257      6.10321     10.00030        -0.009268      0.057378      0.087664
      1.50329     10.05588     10.46206        -0.048841     -0.022305      0.093532
      1.50329      5.99972     10.46206        -0.048841      0.022305      0.093532
      8.44895      1.71564      2.78919        -0.107799      0.114713      0.071691
      8.44895     14.33996      2.78919        -0.107799     -0.114713      0.071691
      7.32794      2.64872      2.27370        -0.119117      0.024204     -0.073522
      7.32794     13.40688      2.27370        -0.119117     -0.024204     -0.073522
      6.52535      0.00000      6.02706         0.042321      0.000000      0.168605
      4.82108      0.00000      7.12743         0.288200      0.000000     -0.031918
 -----------------------------------------------------------------------------------
    total drift:                                0.011217      0.000000     -0.023217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.5613354684 eV

  energy  without entropy=     -668.5119834001  energy(sigma->0) =     -668.53665943
 
 d Force = 0.7645343E-01[ 0.612E-01, 0.917E-01]  d Energy = 0.7565450E-01 0.799E-03
 d Force =-0.5740756E+01[-0.524E+01,-0.625E+01]  d Ewald  =-0.5740309E+01-0.447E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.075654  1 .order   -0.076453   -0.091678   -0.061228
  (g-gl).g = 0.387E+00      g.g   = 0.372E+00  gl.gl    = 0.307E+00
 g(Force)  = 0.372E+00   g(Stress)= 0.000E+00 ortho     =-0.346E-02
 gamma     =   1.26087
 trial     =   0.24960
 opt step  =   0.75148  (harmonic =   0.75148) maximal distance =0.09165268
 next E    =  -668.623693   (d E  =  -0.13801)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2774666E+00  (-0.1593388E+02)
 number of electron     559.9999933 magnetization 
 augmentation part       34.6647245 magnetization 

  free energy =  -0.660047035132E+03  energy without entropy=  -0.660000895642E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4574344E+00  (-0.5091698E+00)
 number of electron     559.9999934 magnetization 
 augmentation part       34.4902250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3886
  0.3886

  free energy =  -0.660504469532E+03  energy without entropy=  -0.660437999645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2348528E-01  (-0.4535507E+00)
 number of electron     559.9999933 magnetization 
 augmentation part       34.8012389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4797
  0.7320  0.2274

  free energy =  -0.660527954816E+03  energy without entropy=  -0.660511655492E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2659404E-01  (-0.2021654E+00)
 number of electron     559.9999930 magnetization 
 augmentation part       34.4443622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3799
  0.7992  0.1703  0.1703

  free energy =  -0.660554548855E+03  energy without entropy=  -0.660494425138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1397034E+00  (-0.1193386E+00)
 number of electron     559.9999933 magnetization 
 augmentation part       34.7231264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  1.0775  1.0775  0.2587  0.1114

  free energy =  -0.660414845419E+03  energy without entropy=  -0.660381931977E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3711982E-02  (-0.8649977E-01)
 number of electron     559.9999934 magnetization 
 augmentation part       34.5697824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  1.8123  1.1049  0.5969  0.2896  0.1109

  free energy =  -0.660418557401E+03  energy without entropy=  -0.660371466708E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2616477E-01  (-0.6481540E-01)
 number of electron     559.9999932 magnetization 
 augmentation part       34.6338542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8178
  2.0766  0.9873  0.9873  0.4427  0.3019  0.1110

  free energy =  -0.660392392634E+03  energy without entropy=  -0.660347076652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.9684865E-02  (-0.4484487E-02)
 number of electron     559.9999933 magnetization 
 augmentation part       34.6403969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8774
  2.3072  1.0743  1.0743  0.8125  0.4626  0.3001  0.1110

  free energy =  -0.660382707770E+03  energy without entropy=  -0.660335307844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4719378E-03  (-0.3220633E-02)
 number of electron     559.9999933 magnetization 
 augmentation part       34.6143171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9087
  2.3393  1.2546  1.2546  0.7444  0.7444  0.5228  0.2987  0.1110

  free energy =  -0.660383179708E+03  energy without entropy=  -0.660333868647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.8545209E-03  (-0.1915446E-02)
 number of electron     559.9999933 magnetization 
 augmentation part       34.6342627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9485
  2.4032  1.4458  1.4458  0.8197  0.8197  0.1110  0.5965  0.5965  0.2986

  free energy =  -0.660382325187E+03  energy without entropy=  -0.660334141090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(  11)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.8859046E-04  (-0.2988148E-03)
 number of electron     559.9999933 magnetization 
 augmentation part       34.6342627 magnetization 

  free energy =  -0.660382236596E+03  energy without entropy=  -0.660333341951E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4355       2 -39.1637       3 -38.5434       4 -38.5434       5 -39.5382
       6 -37.9763       7 -37.3032       8 -37.3032       9 -41.7658      10 -41.7658
      11 -44.7105      12 -44.7105      13 -45.0155      14 -44.8396      15 -44.8605
      16 -44.8605      17 -99.6756      18 -99.6756      19-100.2367      20-100.2367
      21 -96.0877      22 -96.0877      23 -96.1929      24 -96.1929      25 -97.1792
      26 -98.3788      27 -97.6149      28 -97.6149      29 -98.7494      30 -96.6878
      31 -95.9997      32 -95.9997      33 -79.7601      34 -79.7601      35 -79.3091
      36 -79.3091      37 -79.3668      38 -79.3668      39 -79.6098      40 -79.6098
      41 -80.0695      42 -80.0695      43 -79.8197      44 -79.8197      45 -78.9046
      46 -78.9046      47 -79.7377      48 -79.7377      49 -80.0084      50 -78.0781
      51 -78.0781      52 -79.9680      53 -79.9680      54 -80.6944      55 -80.6944
      56 -78.7188      57 -78.7188      58 -77.9023      59 -75.6485      60 -75.6485
      61 -75.9277      62 -75.9277      63 -75.7169      64 -75.7169      65 -75.7162
      66 -75.7162      67 -75.8072      68 -75.8072      69 -75.9164      70 -75.9164
      71 -75.8941      72 -75.8941      73 -76.2045      74 -76.2045      75 -81.1765
      76 -79.6468      77 -81.3193      78 -77.3526      79 -77.3526      80 -80.7572
      81 -80.7572      82 -80.9464      83 -80.9464      84 -77.5739      85 -77.5739
      86 -79.8899      87 -42.5481      88 -43.5896      89 -41.1147      90 -41.1147
      91 -42.0883      92 -42.0883      93 -42.7297      94 -42.7297      95 -43.3968
      96 -43.3968      97 -44.2886      98 -44.2886      99 -44.3086     100 -44.3086
     101 -42.1586     102 -42.1586     103 -42.6212     104 -42.6212     105 -41.9073
     106 -41.7309     107 -44.8186     108 -44.1899     109 -43.8278     110 -45.4282
     111 -44.4247     112 -45.2485     113 -40.0098     114 -40.0098     115 -41.1297
     116 -41.1297     117 -44.7685     118 -44.7685     119 -43.6785     120 -43.6785
     121 -44.1327     122 -44.1327     123 -44.4674     124 -44.4674     125 -41.3790
     126 -41.3790     127 -40.5631     128 -40.5631     129 -42.4041     130 -43.1211
 
 
 
 E-fermi :  -1.9996     XC(G=0):  -4.2072     alpha+bet : -3.1975

 Fermi energy:        -1.9995576915

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.2335      2.00000
      2     -31.8989      2.00000
      3     -31.2591      2.00000
      4     -31.2591      2.00000
      5     -30.6933      2.00000
      6     -30.1510      2.00000
      7     -30.0370      2.00000
      8     -30.0357      2.00000
      9     -28.7600      2.00000
     10     -28.7504      2.00000
     11     -27.9924      2.00000
     12     -27.9879      2.00000
     13     -26.0981      2.00000
     14     -25.6490      2.00000
     15     -25.4736      2.00000
     16     -25.4649      2.00000
     17     -25.4283      2.00000
     18     -25.3670      2.00000
     19     -25.2949      2.00000
     20     -25.2658      2.00000
     21     -24.7660      2.00000
     22     -24.7467      2.00000
     23     -24.6455      2.00000
     24     -24.6426      2.00000
     25     -24.5567      2.00000
     26     -24.5562      2.00000
     27     -24.5538      2.00000
     28     -24.5524      2.00000
     29     -24.5388      2.00000
     30     -24.5068      2.00000
     31     -24.5054      2.00000
     32     -24.4358      2.00000
     33     -24.1724      2.00000
     34     -24.1712      2.00000
     35     -23.9891      2.00000
     36     -23.9890      2.00000
     37     -23.7922      2.00000
     38     -23.7831      2.00000
     39     -23.7373      2.00000
     40     -23.7056      2.00000
     41     -23.6091      2.00000
     42     -23.3902      2.00000
     43     -23.3884      2.00000
     44     -22.7140      2.00000
     45     -22.7137      2.00000
     46     -22.6303      2.00000
     47     -22.3230      2.00000
     48     -22.3139      2.00000
     49     -21.9547      2.00000
     50     -21.9462      2.00000
     51     -20.5339      2.00000
     52     -20.5338      2.00000
     53     -20.4707      2.00000
     54     -20.4702      2.00000
     55     -20.3764      2.00000
     56     -20.3730      2.00000
     57     -20.3130      2.00000
     58     -20.3120      2.00000
     59     -20.2938      2.00000
     60     -20.2929      2.00000
     61     -20.0088      2.00000
     62     -20.0047      2.00000
     63     -18.9512      2.00000
     64     -17.8185      2.00000
     65     -17.2516      2.00000
     66     -17.1531      2.00000
     67     -16.7322      2.00000
     68     -16.4457      2.00000
     69     -15.8465      2.00000
     70     -15.7843      2.00000
     71     -15.7608      2.00000
     72     -15.6781      2.00000
     73     -15.6233      2.00000
     74     -15.4596      2.00000
     75     -15.1831      2.00000
     76     -15.1770      2.00000
     77     -14.7794      2.00000
     78     -14.7767      2.00000
     79     -14.7435      2.00000
     80     -14.7392      2.00000
     81     -14.7225      2.00000
     82     -14.7176      2.00000
     83     -14.4378      2.00000
     84     -14.2797      2.00000
     85     -14.2037      2.00000
     86     -14.1611      2.00000
     87     -14.1530      2.00000
     88     -14.1374      2.00000
     89     -14.0149      2.00000
     90     -13.9528      2.00000
     91     -13.6999      2.00000
     92     -13.6624      2.00000
     93     -13.6324      2.00000
     94     -13.6279      2.00000
     95     -13.6148      2.00000
     96     -13.5867      2.00000
     97     -13.5646      2.00000
     98     -13.5607      2.00000
     99     -13.5405      2.00000
    100     -13.4830      2.00000
    101     -13.4806      2.00000
    102     -13.3256      2.00000
    103     -13.2297      2.00000
    104     -13.1940      2.00000
    105     -13.1251      2.00000
    106     -13.0979      2.00000
    107     -12.6561      2.00000
    108     -12.4747      2.00000
    109     -12.4596      2.00000
    110     -12.4409      2.00000
    111     -12.1592      2.00000
    112     -11.9959      2.00000
    113     -11.7948      2.00000
    114     -11.7349      2.00000
    115     -11.7105      2.00000
    116     -11.6178      2.00000
    117     -11.5047      2.00000
    118     -11.4664      2.00000
    119     -11.3928      2.00000
    120     -11.3874      2.00000
    121     -11.3093      2.00000
    122     -11.2683      2.00000
    123     -11.2373      2.00000
    124     -11.1674      2.00000
    125     -11.0732      2.00000
    126     -10.7819      2.00000
    127     -10.7278      2.00000
    128     -10.6815      2.00000
    129     -10.5599      2.00000
    130     -10.5534      2.00000
    131     -10.5348      2.00000
    132     -10.4834      2.00000
    133     -10.4568      2.00000
    134     -10.4227      2.00000
    135     -10.4088      2.00000
    136     -10.3930      2.00000
    137     -10.2206      2.00000
    138     -10.0461      2.00000
    139      -9.9805      2.00000
    140      -9.9727      2.00000
    141      -9.9625      2.00000
    142      -9.9369      2.00000
    143      -9.9184      2.00000
    144      -9.8908      2.00000
    145      -9.5597      2.00000
    146      -9.5013      2.00000
    147      -9.4546      2.00000
    148      -9.3303      2.00000
    149      -9.2220      2.00000
    150      -9.2219      2.00000
    151      -8.8415      2.00000
    152      -8.7887      2.00000
    153      -8.7149      2.00000
    154      -8.6330      2.00000
    155      -8.6021      2.00000
    156      -8.4930      2.00000
    157      -8.4806      2.00000
    158      -8.3849      2.00000
    159      -8.3753      2.00000
    160      -8.2707      2.00000
    161      -8.2443      2.00000
    162      -8.1690      2.00000
    163      -8.1638      2.00000
    164      -8.0554      2.00000
    165      -8.0401      2.00000
    166      -8.0286      2.00000
    167      -8.0161      2.00000
    168      -7.9909      2.00000
    169      -7.9270      2.00000
    170      -7.8944      2.00000
    171      -7.8585      2.00000
    172      -7.8419      2.00000
    173      -7.8105      2.00000
    174      -7.7652      2.00000
    175      -7.7640      2.00000
    176      -7.7174      2.00000
    177      -7.6999      2.00000
    178      -7.6743      2.00000
    179      -7.6016      2.00000
    180      -7.5871      2.00000
    181      -7.5230      2.00000
    182      -7.4775      2.00000
    183      -7.4739      2.00000
    184      -7.4071      2.00000
    185      -7.3757      2.00000
    186      -7.3674      2.00000
    187      -7.3641      2.00000
    188      -7.3270      2.00000
    189      -7.3244      2.00000
    190      -7.2471      2.00000
    191      -7.2416      2.00000
    192      -7.2054      2.00000
    193      -7.1616      2.00000
    194      -7.1491      2.00000
    195      -7.1408      2.00000
    196      -7.0456      2.00000
    197      -6.8590      2.00000
    198      -6.8516      2.00000
    199      -6.8261      2.00000
    200      -6.8046      2.00000
    201      -6.7826      2.00000
    202      -6.7743      2.00000
    203      -6.5782      2.00000
    204      -6.5512      2.00000
    205      -6.5180      2.00000
    206      -6.4852      2.00000
    207      -6.4108      2.00000
    208      -6.3494      2.00000
    209      -6.3107      2.00000
    210      -6.2943      2.00000
    211      -6.2519      2.00000
    212      -6.1198      2.00000
    213      -6.0499      2.00000
    214      -5.9859      2.00000
    215      -5.9409      2.00000
    216      -5.8548      2.00000
    217      -5.8284      2.00000
    218      -5.7782      2.00000
    219      -5.7552      2.00000
    220      -5.7238      2.00000
    221      -5.7221      2.00000
    222      -5.5880      2.00000
    223      -5.5716      2.00000
    224      -5.5356      2.00000
    225      -5.5051      2.00000
    226      -5.4699      2.00000
    227      -5.4367      2.00000
    228      -5.3961      2.00000
    229      -5.3553      2.00000
    230      -5.2607      2.00000
    231      -5.1500      2.00000
    232      -5.1037      2.00000
    233      -5.0808      2.00000
    234      -4.9361      2.00000
    235      -4.8501      2.00000
    236      -4.8351      2.00000
    237      -4.8176      2.00000
    238      -4.7845      2.00000
    239      -4.7610      2.00000
    240      -4.7069      2.00000
    241      -4.6704      2.00000
    242      -4.5677      2.00000
    243      -4.5316      2.00000
    244      -4.5305      2.00000
    245      -4.4872      2.00000
    246      -4.4147      2.00000
    247      -4.3740      2.00000
    248      -4.2797      2.00000
    249      -4.2755      2.00000
    250      -4.2444      2.00000
    251      -4.2059      2.00000
    252      -4.1893      2.00000
    253      -4.1244      2.00000
    254      -4.0642      2.00000
    255      -4.0625      2.00000
    256      -4.0421      2.00000
    257      -4.0084      2.00000
    258      -3.9896      2.00000
    259      -3.9435      2.00000
    260      -3.9229      2.00000
    261      -3.9042      2.00000
    262      -3.8448      2.00000
    263      -3.7818      2.00000
    264      -3.7760      2.00000
    265      -3.7385      2.00000
    266      -3.6954      2.00000
    267      -3.6450      2.00000
    268      -3.5594      2.00000
    269      -2.4655      2.00000
    270      -2.4167      2.00000
    271      -2.3988      2.00000
    272      -2.3779      2.00000
    273      -2.2664      2.00000
    274      -2.2537      2.00000
    275      -2.1478      1.99997
    276      -2.1330      1.99984
    277      -2.1007      1.99578
    278      -2.0732      1.96281
    279      -2.0489      1.83736
    280      -2.0239      1.50920
    281      -2.0215      1.46520
    282      -0.9173      0.00000
    283      -0.3122      0.00000
    284       0.0472      0.00000
    285       0.3418      0.00000
    286       0.4846      0.00000
    287       0.4872      0.00000
    288       0.7747      0.00000
    289       1.0008      0.00000
    290       1.1400      0.00000
    291       1.1502      0.00000
    292       1.4991      0.00000
    293       1.5546      0.00000
    294       1.6195      0.00000
    295       1.7811      0.00000
    296       1.9140      0.00000
    297       1.9578      0.00000
    298       2.0242      0.00000
    299       2.1642      0.00000
    300       2.1669      0.00000
    301       2.2068      0.00000
    302       2.2732      0.00000
    303       2.3623      0.00000
    304       2.3923      0.00000
    305       2.4347      0.00000
    306       2.5693      0.00000
    307       2.5717      0.00000
    308       2.5966      0.00000
    309       2.6295      0.00000
    310       2.6509      0.00000
    311       2.7134      0.00000
    312       2.7682      0.00000
    313       2.8249      0.00000
    314       2.8694      0.00000
    315       2.8979      0.00000
    316       2.9624      0.00000
    317       3.0034      0.00000
    318       3.0754      0.00000
    319       3.0970      0.00000
    320       3.1230      0.00000
    321       3.1772      0.00000
    322       3.1980      0.00000
    323       3.2224      0.00000
    324       3.2388      0.00000
    325       3.3504      0.00000
    326       3.3722      0.00000
    327       3.3742      0.00000
    328       3.4207      0.00000
    329       3.4403      0.00000
    330       3.5345      0.00000
    331       3.6073      0.00000
    332       3.6282      0.00000
    333       3.6350      0.00000
    334       3.6702      0.00000
    335       3.6965      0.00000
    336       3.7518      0.00000
    337       3.7550      0.00000
    338       3.7650      0.00000
    339       3.7936      0.00000
    340       3.8576      0.00000
    341       3.8596      0.00000
    342       3.8877      0.00000
    343       3.9254      0.00000
    344       3.9497      0.00000
    345       3.9705      0.00000
    346       4.0192      0.00000
    347       4.0539      0.00000
    348       4.1042      0.00000
    349       4.1323      0.00000
    350       4.1670      0.00000
    351       4.2051      0.00000
    352       4.2531      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.2335      2.00000
      2     -31.8989      2.00000
      3     -31.2591      2.00000
      4     -31.2591      2.00000
      5     -30.6933      2.00000
      6     -30.1510      2.00000
      7     -30.0370      2.00000
      8     -30.0357      2.00000
      9     -28.7600      2.00000
     10     -28.7503      2.00000
     11     -27.9925      2.00000
     12     -27.9880      2.00000
     13     -26.0981      2.00000
     14     -25.6490      2.00000
     15     -25.4742      2.00000
     16     -25.4654      2.00000
     17     -25.4281      2.00000
     18     -25.3666      2.00000
     19     -25.2945      2.00000
     20     -25.2656      2.00000
     21     -24.7655      2.00000
     22     -24.7458      2.00000
     23     -24.6455      2.00000
     24     -24.6431      2.00000
     25     -24.5597      2.00000
     26     -24.5566      2.00000
     27     -24.5561      2.00000
     28     -24.5522      2.00000
     29     -24.5334      2.00000
     30     -24.5066      2.00000
     31     -24.5053      2.00000
     32     -24.4357      2.00000
     33     -24.1727      2.00000
     34     -24.1715      2.00000
     35     -23.9890      2.00000
     36     -23.9889      2.00000
     37     -23.7921      2.00000
     38     -23.7833      2.00000
     39     -23.7373      2.00000
     40     -23.7056      2.00000
     41     -23.6092      2.00000
     42     -23.3902      2.00000
     43     -23.3884      2.00000
     44     -22.7142      2.00000
     45     -22.7137      2.00000
     46     -22.6302      2.00000
     47     -22.3330      2.00000
     48     -22.3236      2.00000
     49     -21.9413      2.00000
     50     -21.9334      2.00000
     51     -20.5339      2.00000
     52     -20.5338      2.00000
     53     -20.4680      2.00000
     54     -20.4673      2.00000
     55     -20.3754      2.00000
     56     -20.3720      2.00000
     57     -20.3163      2.00000
     58     -20.3156      2.00000
     59     -20.2987      2.00000
     60     -20.2974      2.00000
     61     -20.0088      2.00000
     62     -20.0047      2.00000
     63     -18.9512      2.00000
     64     -17.8183      2.00000
     65     -17.2521      2.00000
     66     -17.1533      2.00000
     67     -16.7321      2.00000
     68     -16.4448      2.00000
     69     -15.8468      2.00000
     70     -15.7842      2.00000
     71     -15.7607      2.00000
     72     -15.6786      2.00000
     73     -15.6235      2.00000
     74     -15.4597      2.00000
     75     -15.1824      2.00000
     76     -15.1770      2.00000
     77     -14.7793      2.00000
     78     -14.7769      2.00000
     79     -14.7415      2.00000
     80     -14.7378      2.00000
     81     -14.7225      2.00000
     82     -14.7175      2.00000
     83     -14.4293      2.00000
     84     -14.2797      2.00000
     85     -14.2084      2.00000
     86     -14.1609      2.00000
     87     -14.1533      2.00000
     88     -14.1079      2.00000
     89     -14.0194      2.00000
     90     -13.9803      2.00000
     91     -13.7010      2.00000
     92     -13.6630      2.00000
     93     -13.6315      2.00000
     94     -13.6279      2.00000
     95     -13.6160      2.00000
     96     -13.5819      2.00000
     97     -13.5762      2.00000
     98     -13.5651      2.00000
     99     -13.5401      2.00000
    100     -13.4827      2.00000
    101     -13.4811      2.00000
    102     -13.3236      2.00000
    103     -13.2537      2.00000
    104     -13.1978      2.00000
    105     -13.0979      2.00000
    106     -13.0759      2.00000
    107     -12.6350      2.00000
    108     -12.4797      2.00000
    109     -12.4663      2.00000
    110     -12.4661      2.00000
    111     -12.1531      2.00000
    112     -12.0117      2.00000
    113     -11.7898      2.00000
    114     -11.7538      2.00000
    115     -11.7416      2.00000
    116     -11.6694      2.00000
    117     -11.4992      2.00000
    118     -11.4791      2.00000
    119     -11.3415      2.00000
    120     -11.3145      2.00000
    121     -11.2884      2.00000
    122     -11.2652      2.00000
    123     -11.2370      2.00000
    124     -10.9955      2.00000
    125     -10.9507      2.00000
    126     -10.7832      2.00000
    127     -10.7217      2.00000
    128     -10.6788      2.00000
    129     -10.5977      2.00000
    130     -10.5636      2.00000
    131     -10.5364      2.00000
    132     -10.4947      2.00000
    133     -10.4693      2.00000
    134     -10.4385      2.00000
    135     -10.4235      2.00000
    136     -10.4101      2.00000
    137     -10.3943      2.00000
    138     -10.2682      2.00000
    139     -10.1894      2.00000
    140     -10.0365      2.00000
    141      -9.9744      2.00000
    142      -9.9606      2.00000
    143      -9.9423      2.00000
    144      -9.8836      2.00000
    145      -9.4955      2.00000
    146      -9.4555      2.00000
    147      -9.1814      2.00000
    148      -9.1705      2.00000
    149      -9.1665      2.00000
    150      -9.1140      2.00000
    151      -8.8758      2.00000
    152      -8.8437      2.00000
    153      -8.6986      2.00000
    154      -8.6126      2.00000
    155      -8.5393      2.00000
    156      -8.5299      2.00000
    157      -8.5148      2.00000
    158      -8.4129      2.00000
    159      -8.4070      2.00000
    160      -8.3216      2.00000
    161      -8.2898      2.00000
    162      -8.1946      2.00000
    163      -8.1180      2.00000
    164      -8.1109      2.00000
    165      -8.0978      2.00000
    166      -8.0752      2.00000
    167      -7.9712      2.00000
    168      -7.9645      2.00000
    169      -7.9291      2.00000
    170      -7.8889      2.00000
    171      -7.8137      2.00000
    172      -7.7774      2.00000
    173      -7.7742      2.00000
    174      -7.7613      2.00000
    175      -7.7607      2.00000
    176      -7.7290      2.00000
    177      -7.7057      2.00000
    178      -7.6583      2.00000
    179      -7.6337      2.00000
    180      -7.5323      2.00000
    181      -7.5198      2.00000
    182      -7.5084      2.00000
    183      -7.4657      2.00000
    184      -7.4001      2.00000
    185      -7.3877      2.00000
    186      -7.3776      2.00000
    187      -7.3642      2.00000
    188      -7.3378      2.00000
    189      -7.3277      2.00000
    190      -7.2433      2.00000
    191      -7.2380      2.00000
    192      -7.2030      2.00000
    193      -7.1730      2.00000
    194      -7.1588      2.00000
    195      -7.1520      2.00000
    196      -7.0659      2.00000
    197      -6.8643      2.00000
    198      -6.8580      2.00000
    199      -6.8468      2.00000
    200      -6.7959      2.00000
    201      -6.7656      2.00000
    202      -6.7647      2.00000
    203      -6.5591      2.00000
    204      -6.5445      2.00000
    205      -6.5071      2.00000
    206      -6.4548      2.00000
    207      -6.4232      2.00000
    208      -6.3606      2.00000
    209      -6.3157      2.00000
    210      -6.2993      2.00000
    211      -6.2445      2.00000
    212      -6.1236      2.00000
    213      -6.0408      2.00000
    214      -5.9858      2.00000
    215      -5.9441      2.00000
    216      -5.8476      2.00000
    217      -5.8285      2.00000
    218      -5.7670      2.00000
    219      -5.7394      2.00000
    220      -5.6989      2.00000
    221      -5.6935      2.00000
    222      -5.6031      2.00000
    223      -5.5704      2.00000
    224      -5.5305      2.00000
    225      -5.5115      2.00000
    226      -5.4726      2.00000
    227      -5.4423      2.00000
    228      -5.3976      2.00000
    229      -5.3593      2.00000
    230      -5.2812      2.00000
    231      -5.1345      2.00000
    232      -5.0922      2.00000
    233      -5.0782      2.00000
    234      -4.9684      2.00000
    235      -4.8757      2.00000
    236      -4.8491      2.00000
    237      -4.8168      2.00000
    238      -4.7931      2.00000
    239      -4.7783      2.00000
    240      -4.7674      2.00000
    241      -4.7271      2.00000
    242      -4.5537      2.00000
    243      -4.5125      2.00000
    244      -4.5087      2.00000
    245      -4.4700      2.00000
    246      -4.4069      2.00000
    247      -4.3579      2.00000
    248      -4.2826      2.00000
    249      -4.2754      2.00000
    250      -4.2485      2.00000
    251      -4.2202      2.00000
    252      -4.1891      2.00000
    253      -4.1110      2.00000
    254      -4.0837      2.00000
    255      -4.0317      2.00000
    256      -4.0214      2.00000
    257      -4.0053      2.00000
    258      -3.9854      2.00000
    259      -3.9675      2.00000
    260      -3.9563      2.00000
    261      -3.9218      2.00000
    262      -3.8793      2.00000
    263      -3.7819      2.00000
    264      -3.7771      2.00000
    265      -3.7476      2.00000
    266      -3.6910      2.00000
    267      -3.6426      2.00000
    268      -3.5634      2.00000
    269      -2.4684      2.00000
    270      -2.4201      2.00000
    271      -2.3949      2.00000
    272      -2.3738      2.00000
    273      -2.2536      2.00000
    274      -2.2425      2.00000
    275      -2.1527      1.99999
    276      -2.1358      1.99988
    277      -2.1084      1.99792
    278      -2.0798      1.97673
    279      -2.0465      1.81606
    280      -2.0201      1.43918
    281      -1.8594      0.00007
    282      -0.7108      0.00000
    283      -0.2589      0.00000
    284      -0.2172      0.00000
    285      -0.1260      0.00000
    286       0.2329      0.00000
    287       0.7902      0.00000
    288       0.9454      0.00000
    289       1.1328      0.00000
    290       1.2468      0.00000
    291       1.2951      0.00000
    292       1.4136      0.00000
    293       1.4831      0.00000
    294       1.5369      0.00000
    295       1.7618      0.00000
    296       1.9125      0.00000
    297       2.0211      0.00000
    298       2.0559      0.00000
    299       2.0941      0.00000
    300       2.1476      0.00000
    301       2.2144      0.00000
    302       2.3332      0.00000
    303       2.3888      0.00000
    304       2.4726      0.00000
    305       2.5076      0.00000
    306       2.5446      0.00000
    307       2.6413      0.00000
    308       2.6767      0.00000
    309       2.7162      0.00000
    310       2.7322      0.00000
    311       2.7943      0.00000
    312       2.8140      0.00000
    313       2.8494      0.00000
    314       2.8596      0.00000
    315       2.9553      0.00000
    316       2.9585      0.00000
    317       3.0106      0.00000
    318       3.0791      0.00000
    319       3.1196      0.00000
    320       3.1484      0.00000
    321       3.1563      0.00000
    322       3.2309      0.00000
    323       3.2400      0.00000
    324       3.2420      0.00000
    325       3.2771      0.00000
    326       3.3519      0.00000
    327       3.4026      0.00000
    328       3.4299      0.00000
    329       3.4448      0.00000
    330       3.4500      0.00000
    331       3.4812      0.00000
    332       3.5245      0.00000
    333       3.5451      0.00000
    334       3.5884      0.00000
    335       3.6253      0.00000
    336       3.6532      0.00000
    337       3.7200      0.00000
    338       3.7263      0.00000
    339       3.7805      0.00000
    340       3.7829      0.00000
    341       3.8646      0.00000
    342       3.8881      0.00000
    343       3.9085      0.00000
    344       3.9520      0.00000
    345       3.9715      0.00000
    346       3.9802      0.00000
    347       4.0369      0.00000
    348       4.0556      0.00000
    349       4.1079      0.00000
    350       4.1185      0.00000
    351       4.1618      0.00000
    352       4.2439      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.645  -0.315   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.315  -1.852   0.000  -0.003   0.004   0.000  -0.003   0.004
  0.000   0.000 -17.286   0.000   0.000 -17.020   0.000   0.000
 -0.002  -0.003   0.000 -17.303  -0.003   0.000 -17.037  -0.003
  0.003   0.004   0.000  -0.003 -17.305   0.000  -0.003 -17.039
  0.000   0.000 -17.020   0.000   0.000 -16.752   0.000   0.000
 -0.002  -0.003   0.000 -17.037  -0.003   0.000 -16.768  -0.003
  0.003   0.004   0.000  -0.003 -17.039   0.000  -0.003 -16.770
  0.000   0.000   0.003   0.000   0.000   0.003   0.000   0.000
  0.000   0.000  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.004  -0.001  -0.000  -0.004  -0.002  -0.000  -0.004  -0.002
 -0.003  -0.001   0.000   0.004  -0.002   0.000   0.003  -0.002
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.054   0.066   0.000   0.055  -0.067   0.000   0.000   0.003   0.002   0.005
 -0.006   0.202   0.000   0.123  -0.192   0.000  -0.092   0.151   0.000   0.000  -0.010  -0.010  -0.019
  0.000   0.000   4.099   0.000   0.000  -1.964   0.000   0.000  -0.071   0.082   0.000   0.000   0.000
 -0.054   0.123   0.000   2.730  -0.332   0.000  -0.801   0.292   0.000   0.000   0.006  -0.021  -0.051
  0.066  -0.192   0.000  -0.332   2.572   0.000   0.292  -0.664   0.000   0.000   0.028  -0.015  -0.000
  0.000   0.000  -1.964   0.000   0.000   1.844   0.000   0.000   0.058  -0.068   0.000   0.000   0.000
  0.055  -0.092   0.000  -0.801   0.292   0.000   0.880  -0.253   0.000   0.000   0.001   0.014   0.044
 -0.067   0.151   0.000   0.292  -0.664   0.000  -0.253   0.764   0.000   0.000  -0.021   0.017  -0.006
  0.000   0.000  -0.071   0.000   0.000   0.058   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.082   0.000   0.000  -0.068   0.000   0.000  -0.003   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.006   0.028   0.000   0.001  -0.021   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.010   0.000  -0.021  -0.015   0.000   0.014   0.017   0.000   0.000  -0.001   0.003   0.002
  0.005  -0.019   0.000  -0.051  -0.000   0.000   0.044  -0.006   0.000   0.000   0.001   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196436
  Edisp (eV):   -8.23922

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89335.05348 88212.48910************     0.00000    -0.00000    47.95613
  Hartree 98406.67597 97941.08100-86550.72986    -0.00000    -0.00000   101.17833
  E(xc)   -2500.36814 -2504.47340 -2505.60578     0.00000     0.00000    -0.04990
  Local  ************************178868.14817    -0.00000    -0.00000  -152.85182
  n-local  -663.17643  -677.64812  -682.12055    -0.00000    -0.00000    -4.40824
  augment   149.10555   159.74485   162.81353    -0.00000     0.00000    -1.47144
  Kinetic 10087.61887 10288.11946 10299.77250     0.00000     0.00000     6.55176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.23812    -9.05153    -7.02632     0.00000    -0.00000     0.33425
  -------------------------------------------------------------------------------------
  Total      -8.59255     1.44524    -4.78087     0.00000     0.00000    -2.76093
  in kB      -3.73641     0.62845    -2.07892     0.00000     0.00000    -1.20057
  external pressure =       -1.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.177E+03 0.237E-11 0.786E+03   -.175E+03 0.198E-11 -.787E+03   -.172E+01 0.000E+00 0.134E+01   0.491E-01 -.490E-12 -.615E-01
   -.149E+03 -.227E-12 -.266E+02   0.150E+03 0.918E-12 0.236E+02   -.477E+00 0.000E+00 0.296E+01   -.381E-02 -.649E-12 -.356E-01
   0.390E+02 -.512E+02 0.137E+03   -.389E+02 0.507E+02 -.141E+03   -.503E-01 0.446E+00 0.345E+01   -.404E-02 0.650E-02 0.289E-01
   0.390E+02 0.512E+02 0.137E+03   -.389E+02 -.507E+02 -.141E+03   -.503E-01 -.446E+00 0.345E+01   -.404E-02 -.650E-02 0.289E-01
   -.105E+03 0.258E-12 0.168E+02   0.105E+03 -.509E-12 -.184E+02   0.243E+00 0.000E+00 0.146E+01   0.594E-02 0.135E-12 -.316E-02
   0.165E+03 -.846E-12 0.112E+04   -.161E+03 -.438E-12 -.112E+04   -.379E+01 0.000E+00 0.971E-01   -.826E-01 0.686E-12 0.655E-02
   -.101E+03 -.115E+03 0.943E+03   0.101E+03 0.114E+03 -.944E+03   -.214E+00 0.421E+00 0.809E+00   -.904E-01 0.418E-01 -.231E-01
   -.101E+03 0.115E+03 0.943E+03   0.101E+03 -.114E+03 -.944E+03   -.214E+00 -.421E+00 0.809E+00   -.904E-01 -.418E-01 -.231E-01
   0.546E+01 -.131E+02 0.876E+02   -.572E+01 0.132E+02 -.894E+02   0.114E+00 -.122E+00 0.152E+01   0.570E-03 -.273E-02 -.135E-01
   0.546E+01 0.131E+02 0.876E+02   -.572E+01 -.132E+02 -.894E+02   0.114E+00 0.122E+00 0.152E+01   0.570E-03 0.273E-02 -.135E-01
   0.652E+01 0.193E+00 -.208E+03   -.769E+01 0.658E-01 0.208E+03   0.116E+01 -.286E+00 0.619E+00   0.206E-02 0.481E-02 -.831E-02
   0.652E+01 -.193E+00 -.208E+03   -.769E+01 -.658E-01 0.208E+03   0.116E+01 0.286E+00 0.619E+00   0.206E-02 -.481E-02 -.831E-02
   0.545E+01 0.334E-12 -.204E+03   -.379E+01 -.448E-13 0.204E+03   -.192E+01 0.000E+00 0.768E+00   0.960E-06 0.253E-14 -.142E-01
   0.149E+02 -.257E-13 -.272E+03   -.149E+02 0.461E-13 0.269E+03   -.763E-01 0.000E+00 0.315E+01   0.978E-03 -.222E-12 -.466E-02
   0.395E+01 -.179E+02 -.162E+03   -.255E+01 0.173E+02 0.162E+03   -.151E+01 0.779E+00 0.353E+00   -.278E-02 0.371E-02 -.987E-02
   0.395E+01 0.179E+02 -.162E+03   -.255E+01 -.173E+02 0.162E+03   -.151E+01 -.779E+00 0.353E+00   -.278E-02 -.371E-02 -.987E-02
   0.688E+01 0.347E+02 -.314E+03   -.378E+01 -.354E+02 0.308E+03   -.388E+01 0.306E+00 0.684E+01   0.587E-02 0.122E-01 -.312E-01
   0.688E+01 -.347E+02 -.314E+03   -.378E+01 0.354E+02 0.308E+03   -.388E+01 -.306E+00 0.684E+01   0.587E-02 -.122E-01 -.312E-01
   0.695E+01 0.567E+01 -.369E+03   -.703E+01 -.362E+01 0.368E+03   -.128E+00 -.197E+01 0.941E+00   -.139E-02 0.170E-01 -.238E-01
   0.695E+01 -.567E+01 -.369E+03   -.703E+01 0.362E+01 0.368E+03   -.128E+00 0.197E+01 0.941E+00   -.139E-02 -.170E-01 -.238E-01
   0.309E+02 0.158E+02 0.726E+03   -.317E+02 -.142E+02 -.730E+03   0.881E+00 -.143E+01 0.370E+01   -.114E-01 0.229E-01 -.628E-01
   0.309E+02 -.158E+02 0.726E+03   -.317E+02 0.142E+02 -.730E+03   0.881E+00 0.143E+01 0.370E+01   -.114E-01 -.229E-01 -.628E-01
   -.355E+02 0.436E+02 0.672E+03   0.371E+02 -.421E+02 -.677E+03   -.911E+00 -.144E+01 0.373E+01   -.210E-01 0.303E-02 0.536E-01
   -.355E+02 -.436E+02 0.672E+03   0.371E+02 0.421E+02 -.677E+03   -.911E+00 0.144E+01 0.373E+01   -.210E-01 -.303E-02 0.536E-01
   0.137E+03 -.357E-12 -.372E+02   -.138E+03 0.490E-12 0.369E+02   0.463E+00 0.000E+00 0.295E+00   0.897E-02 -.545E-12 -.375E-01
   0.210E+02 0.454E-11 -.821E+03   -.212E+02 0.107E-12 0.822E+03   0.199E+00 0.000E+00 -.961E+00   0.986E-04 -.979E-12 -.210E-02
   0.335E+01 -.853E+02 -.247E+03   -.329E+01 0.853E+02 0.246E+03   0.170E+00 0.348E-01 0.126E+01   -.982E-02 0.113E-01 -.279E-01
   0.335E+01 0.853E+02 -.247E+03   -.329E+01 -.853E+02 0.246E+03   0.170E+00 -.348E-01 0.126E+01   -.982E-02 -.113E-01 -.279E-01
   0.376E+02 -.505E-12 0.178E+03   -.359E+02 -.346E-13 -.183E+03   -.163E+01 0.000E+00 0.407E+01   0.233E-02 0.150E-12 0.634E-02
   0.444E+02 -.173E-11 0.633E+03   -.449E+02 -.408E-12 -.634E+03   0.371E+00 0.000E+00 0.670E+00   0.466E-02 0.103E-12 0.491E-02
   -.279E+02 -.595E+02 0.286E+03   0.274E+02 0.594E+02 -.287E+03   0.530E+00 0.238E-01 0.772E+00   0.664E-02 0.108E-01 -.194E-01
   -.279E+02 0.595E+02 0.286E+03   0.274E+02 -.594E+02 -.287E+03   0.530E+00 -.238E-01 0.772E+00   0.664E-02 -.108E-01 -.194E-01
   0.727E+01 -.148E+03 -.874E+03   -.637E+01 0.169E+03 0.911E+03   -.816E+00 -.209E+02 -.376E+02   -.424E-02 0.129E-01 -.232E-01
   0.727E+01 0.148E+03 -.874E+03   -.637E+01 -.169E+03 0.911E+03   -.816E+00 0.209E+02 -.376E+02   -.424E-02 -.129E-01 -.232E-01
   -.432E+02 0.277E+03 -.568E+03   0.472E+02 -.312E+03 0.586E+03   -.381E+01 0.354E+02 -.182E+02   0.639E-02 0.152E-01 -.259E-01
   -.432E+02 -.277E+03 -.568E+03   0.472E+02 0.312E+03 0.586E+03   -.381E+01 -.354E+02 -.182E+02   0.639E-02 -.152E-01 -.259E-01
   0.220E+03 0.598E+02 -.193E+03   -.256E+03 -.632E+02 0.176E+03   0.368E+02 0.360E+01 0.175E+02   -.272E-02 0.143E-01 -.265E-01
   0.220E+03 -.598E+02 -.193E+03   -.256E+03 0.632E+02 0.176E+03   0.368E+02 -.360E+01 0.175E+02   -.272E-02 -.143E-01 -.265E-01
   -.235E+02 -.146E+03 -.640E+03   0.283E+02 0.166E+03 0.663E+03   -.475E+01 -.204E+02 -.233E+02   0.669E-02 0.349E-02 -.392E-01
   -.235E+02 0.146E+03 -.640E+03   0.283E+02 -.166E+03 0.663E+03   -.475E+01 0.204E+02 -.233E+02   0.669E-02 -.349E-02 -.392E-01
   -.104E+03 0.206E+03 -.496E+03   0.119E+03 -.242E+03 0.499E+03   -.152E+02 0.361E+02 -.346E+01   -.140E-02 0.113E-01 -.244E-01
   -.104E+03 -.206E+03 -.496E+03   0.119E+03 0.242E+03 0.499E+03   -.152E+02 -.361E+02 -.346E+01   -.140E-02 -.113E-01 -.244E-01
   0.256E+03 0.112E+02 -.187E+03   -.298E+03 -.148E+02 0.163E+03   0.415E+02 0.358E+01 0.234E+02   0.364E-02 0.192E-01 -.237E-01
   0.256E+03 -.112E+02 -.187E+03   -.298E+03 0.148E+02 0.163E+03   0.415E+02 -.358E+01 0.234E+02   0.364E-02 -.192E-01 -.237E-01
   -.159E+03 -.430E+02 0.776E+02   0.188E+03 0.526E+02 -.122E+03   -.292E+02 -.939E+01 0.440E+02   0.113E-01 0.141E-01 -.234E-01
   -.159E+03 0.430E+02 0.776E+02   0.188E+03 -.526E+02 -.122E+03   -.292E+02 0.939E+01 0.440E+02   0.113E-01 -.141E-01 -.234E-01
   -.187E+03 -.558E+02 -.356E+02   0.217E+03 0.683E+02 -.998E+00   -.301E+02 -.125E+02 0.366E+02   -.694E-02 0.188E-01 -.216E-01
   -.187E+03 0.558E+02 -.356E+02   0.217E+03 -.683E+02 -.998E+00   -.301E+02 0.125E+02 0.366E+02   -.694E-02 -.188E-01 -.216E-01
   0.945E+02 0.193E-11 -.548E+03   -.694E+02 0.155E-12 0.560E+03   -.251E+02 0.000E+00 -.115E+02   0.264E-02 -.820E-12 -.296E-01
   0.353E+02 0.590E+02 0.474E+01   -.269E+02 -.222E+02 0.101E+02   -.855E+01 -.367E+02 -.148E+02   0.938E-02 0.841E-02 -.326E-01
   0.353E+02 -.590E+02 0.474E+01   -.269E+02 0.222E+02 0.101E+02   -.855E+01 0.367E+02 -.148E+02   0.938E-02 -.841E-02 -.326E-01
   -.975E+02 -.419E+02 -.746E+03   0.108E+03 0.295E+02 0.778E+03   -.106E+02 0.123E+02 -.312E+02   0.876E-02 0.415E-02 -.378E-01
   -.975E+02 0.419E+02 -.746E+03   0.108E+03 -.295E+02 0.778E+03   -.106E+02 -.123E+02 -.312E+02   0.876E-02 -.415E-02 -.378E-01
   -.790E+02 0.364E+02 -.682E+03   0.664E+02 -.243E+01 0.696E+03   0.124E+02 -.339E+02 -.144E+02   -.673E-02 0.111E-01 -.171E-01
   -.790E+02 -.364E+02 -.682E+03   0.664E+02 0.243E+01 0.696E+03   0.124E+02 0.339E+02 -.144E+02   -.673E-02 -.111E-01 -.171E-01
   -.271E+02 0.220E+02 0.139E+03   0.205E+02 -.124E+02 -.177E+03   0.667E+01 -.963E+01 0.382E+02   -.427E-02 0.876E-02 -.260E-01
   -.271E+02 -.220E+02 0.139E+03   0.205E+02 0.124E+02 -.177E+03   0.667E+01 0.963E+01 0.382E+02   -.427E-02 -.876E-02 -.260E-01
   -.278E+02 0.360E-11 0.480E+03   0.169E+02 0.955E-12 -.523E+03   0.111E+02 0.000E+00 0.426E+02   -.172E-01 -.374E-12 -.229E-01
   -.104E+03 -.249E+03 0.858E+03   0.117E+03 0.291E+03 -.877E+03   -.128E+02 -.427E+02 0.191E+02   0.152E-01 0.560E-01 -.705E-02
   -.104E+03 0.249E+03 0.858E+03   0.117E+03 -.291E+03 -.877E+03   -.128E+02 0.427E+02 0.191E+02   0.152E-01 -.560E-01 -.705E-02
   -.253E+01 0.316E+03 0.718E+03   0.720E+01 -.359E+03 -.720E+03   -.464E+01 0.430E+02 0.168E+01   -.211E-02 0.604E-01 -.197E-01
   -.253E+01 -.316E+03 0.718E+03   0.720E+01 0.359E+03 -.720E+03   -.464E+01 -.430E+02 0.168E+01   -.211E-02 -.604E-01 -.197E-01
   -.181E+03 -.110E+03 0.995E+03   0.213E+03 0.129E+03 -.103E+04   -.317E+02 -.187E+02 0.319E+02   -.518E-01 0.188E-02 0.214E-01
   -.181E+03 0.110E+03 0.995E+03   0.213E+03 -.129E+03 -.103E+04   -.317E+02 0.187E+02 0.319E+02   -.518E-01 -.188E-02 0.214E-01
   0.292E+03 -.292E+02 0.870E+03   -.338E+03 0.369E+02 -.888E+03   0.453E+02 -.781E+01 0.181E+02   0.689E-01 0.129E-01 0.556E-02
   0.292E+03 0.292E+02 0.870E+03   -.338E+03 -.369E+02 -.888E+03   0.453E+02 0.781E+01 0.181E+02   0.689E-01 -.129E-01 0.556E-02
   0.227E+02 0.160E+03 0.975E+03   -.335E+02 -.188E+03 -.101E+04   0.108E+02 0.273E+02 0.363E+02   -.244E-01 -.440E-02 -.166E-01
   0.227E+02 -.160E+03 0.975E+03   -.335E+02 0.188E+03 -.101E+04   0.108E+02 -.273E+02 0.363E+02   -.244E-01 0.440E-02 -.166E-01
   -.213E+03 0.188E+03 0.504E+03   0.245E+03 -.207E+03 -.488E+03   -.325E+02 0.194E+02 -.161E+02   0.422E-01 0.584E-02 0.371E-01
   -.213E+03 -.188E+03 0.504E+03   0.245E+03 0.207E+03 -.488E+03   -.325E+02 -.194E+02 -.161E+02   0.422E-01 -.584E-02 0.371E-01
   -.423E+01 -.162E+03 0.253E+03   0.877E+01 0.182E+03 -.221E+03   -.450E+01 -.204E+02 -.320E+02   -.500E-02 -.132E-01 -.802E-01
   -.423E+01 0.162E+03 0.253E+03   0.877E+01 -.182E+03 -.221E+03   -.450E+01 0.204E+02 -.320E+02   -.500E-02 0.132E-01 -.802E-01
   0.133E+03 0.445E+02 0.328E+03   -.154E+03 -.406E+02 -.301E+03   0.220E+02 -.376E+01 -.263E+02   -.540E-01 0.146E-01 0.477E-01
   0.133E+03 -.445E+02 0.328E+03   -.154E+03 0.406E+02 -.301E+03   0.220E+02 0.376E+01 -.263E+02   -.540E-01 -.146E-01 0.477E-01
   0.498E+00 0.118E-11 -.801E+03   -.211E+02 0.711E-13 0.773E+03   0.207E+02 0.000E+00 0.272E+02   0.104E-02 -.967E-12 0.510E-03
   0.411E+02 -.392E-11 -.833E+03   -.162E+02 -.708E-13 0.821E+03   -.247E+02 0.000E+00 0.118E+02   -.111E-01 -.479E-13 -.338E-01
   -.522E+02 0.101E-11 -.835E+03   0.282E+02 -.503E-13 0.804E+03   0.234E+02 0.000E+00 0.308E+02   0.701E-02 0.781E-13 -.355E-01
   -.796E+01 0.586E+02 0.264E+03   0.434E+01 -.399E+02 -.238E+03   0.355E+01 -.185E+02 -.261E+02   -.153E-01 0.714E-02 -.126E-02
   -.796E+01 -.586E+02 0.264E+03   0.434E+01 0.399E+02 -.238E+03   0.355E+01 0.185E+02 -.261E+02   -.153E-01 -.714E-02 -.126E-02
   0.573E+02 0.361E+02 -.768E+03   -.630E+02 -.424E+02 0.737E+03   0.571E+01 0.625E+01 0.308E+02   -.922E-02 -.130E-02 -.299E-01
   0.573E+02 -.361E+02 -.768E+03   -.630E+02 0.424E+02 0.737E+03   0.571E+01 -.625E+01 0.308E+02   -.922E-02 0.130E-02 -.299E-01
   0.420E+02 -.363E+02 -.816E+03   -.458E+02 0.717E+02 0.813E+03   0.390E+01 -.355E+02 0.233E+01   0.394E-02 0.170E-01 -.786E-02
   0.420E+02 0.363E+02 -.816E+03   -.458E+02 -.717E+02 0.813E+03   0.390E+01 0.355E+02 0.233E+01   0.394E-02 -.170E-01 -.786E-02
   0.277E+01 0.376E+02 0.318E+03   0.558E+00 -.143E+02 -.290E+03   -.340E+01 -.229E+02 -.274E+02   0.311E-01 0.130E-01 -.308E-02
   0.277E+01 -.376E+02 0.318E+03   0.558E+00 0.143E+02 -.290E+03   -.340E+01 0.229E+02 -.274E+02   0.311E-01 -.130E-01 -.308E-02
   0.524E+02 0.312E-12 -.336E+03   -.201E+02 -.171E-12 0.319E+03   -.323E+02 0.000E+00 0.170E+02   -.679E-02 -.196E-12 -.350E-01
   0.320E+02 0.214E-12 0.463E+01   -.324E+02 0.353E-13 -.113E+02   0.404E+00 0.000E+00 0.660E+01   0.124E-02 -.113E-12 -.414E-02
   0.810E+02 0.194E-12 -.116E+03   -.884E+02 0.204E-13 0.119E+03   0.726E+01 0.000E+00 -.315E+01   -.320E-03 -.130E-12 -.277E-02
   0.615E+02 0.289E+02 0.368E+02   -.678E+02 -.305E+02 -.390E+02   0.653E+01 0.160E+01 0.231E+01   0.182E-02 0.449E-03 -.482E-02
   0.615E+02 -.289E+02 0.368E+02   -.678E+02 0.305E+02 -.390E+02   0.653E+01 -.160E+01 0.231E+01   0.182E-02 -.449E-03 -.482E-02
   -.251E+02 0.880E+02 -.323E+01   0.291E+02 -.952E+02 0.326E+01   -.412E+01 0.719E+01 -.486E-02   0.106E-02 0.133E-02 -.646E-02
   -.251E+02 -.880E+02 -.323E+01   0.291E+02 0.952E+02 0.326E+01   -.412E+01 -.719E+01 -.486E-02   0.106E-02 -.133E-02 -.646E-02
   -.492E+02 -.337E+02 -.531E+02   0.536E+02 0.354E+02 0.488E+02   -.449E+01 -.173E+01 0.440E+01   0.819E-03 0.129E-02 -.659E-02
   -.492E+02 0.337E+02 -.531E+02   0.536E+02 -.354E+02 0.488E+02   -.449E+01 0.173E+01 0.440E+01   0.819E-03 -.129E-02 -.659E-02
   0.272E+02 -.385E+02 -.960E+02   -.336E+02 0.414E+02 0.944E+02   0.653E+01 -.303E+01 0.172E+01   0.240E-02 0.239E-03 -.663E-02
   0.272E+02 0.385E+02 -.960E+02   -.336E+02 -.414E+02 0.944E+02   0.653E+01 0.303E+01 0.172E+01   0.240E-02 -.239E-03 -.663E-02
   -.795E+02 0.363E+02 -.894E+02   0.876E+02 -.383E+02 0.882E+02   -.802E+01 0.213E+01 0.115E+01   0.630E-04 0.181E-02 -.286E-02
   -.795E+02 -.363E+02 -.894E+02   0.876E+02 0.383E+02 0.882E+02   -.802E+01 -.213E+01 0.115E+01   0.630E-04 -.181E-02 -.286E-02
   0.144E+02 0.706E+02 -.968E+02   -.188E+02 -.770E+02 0.959E+02   0.454E+01 0.667E+01 0.951E+00   -.157E-02 0.143E-02 -.257E-02
   0.144E+02 -.706E+02 -.968E+02   -.188E+02 0.770E+02 0.959E+02   0.454E+01 -.667E+01 0.951E+00   -.157E-02 -.143E-02 -.257E-02
   0.634E+01 0.747E+02 -.112E+02   -.685E+01 -.821E+02 0.139E+02   0.534E+00 0.746E+01 -.262E+01   -.187E-03 0.165E-02 -.523E-02
   0.634E+01 -.747E+02 -.112E+02   -.685E+01 0.821E+02 0.139E+02   0.534E+00 -.746E+01 -.262E+01   -.187E-03 -.165E-02 -.523E-02
   -.318E+02 -.448E+02 -.481E+02   0.350E+02 0.497E+02 0.543E+02   -.314E+01 -.488E+01 -.614E+01   -.331E-03 0.251E-02 -.296E-02
   -.318E+02 0.448E+02 -.481E+02   0.350E+02 -.497E+02 0.543E+02   -.314E+01 0.488E+01 -.614E+01   -.331E-03 -.251E-02 -.296E-02
   0.484E+02 -.176E-12 -.678E+01   -.540E+02 0.128E-12 0.132E+02   0.545E+01 0.000E+00 -.628E+01   -.174E-02 -.562E-13 -.517E-02
   -.765E+02 0.159E-12 0.434E+02   0.841E+02 0.184E-12 -.407E+02   -.765E+01 0.000E+00 -.268E+01   -.118E-02 -.750E-13 -.321E-02
   0.169E+02 0.591E-12 -.217E+03   -.186E+02 0.109E-13 0.225E+03   0.174E+01 0.000E+00 -.803E+01   -.252E-03 -.122E-12 0.307E-02
   -.763E+02 0.996E-13 -.123E+03   0.835E+02 0.130E-13 0.123E+03   -.732E+01 0.000E+00 0.775E+00   -.335E-03 -.149E-12 0.162E-03
   0.491E+02 -.232E-12 -.149E+03   -.517E+02 -.289E-13 0.157E+03   0.245E+01 0.000E+00 -.765E+01   -.179E-02 -.227E-13 -.829E-02
   0.159E+02 0.173E-12 -.222E+03   -.189E+02 -.833E-14 0.231E+03   0.283E+01 0.000E+00 -.863E+01   0.329E-03 0.265E-13 -.101E-02
   0.828E+02 0.974E-13 -.189E+03   -.894E+02 -.120E-13 0.194E+03   0.675E+01 0.000E+00 -.480E+01   -.229E-02 0.874E-15 -.393E-02
   -.967E+02 0.124E-12 -.137E+03   0.106E+03 -.131E-13 0.136E+03   -.883E+01 0.000E+00 0.653E+00   0.321E-02 0.232E-13 -.586E-02
   -.284E+02 0.110E+02 0.889E+02   0.331E+02 -.103E+02 -.917E+02   -.496E+01 -.718E+00 0.305E+01   -.566E-02 0.195E-02 0.221E-02
   -.284E+02 -.110E+02 0.889E+02   0.331E+02 0.103E+02 -.917E+02   -.496E+01 0.718E+00 0.305E+01   -.566E-02 -.195E-02 0.221E-02
   0.242E+02 0.643E+02 0.941E+02   -.274E+02 -.705E+02 -.969E+02   0.337E+01 0.617E+01 0.272E+01   -.181E-02 0.196E-02 0.446E-03
   0.242E+02 -.643E+02 0.941E+02   -.274E+02 0.705E+02 -.969E+02   0.337E+01 -.617E+01 0.272E+01   -.181E-02 -.196E-02 0.446E-03
   0.482E+01 0.463E+02 -.212E+03   -.492E+01 -.509E+02 0.219E+03   0.144E+00 0.460E+01 -.704E+01   -.147E-02 -.122E-02 -.189E-02
   0.482E+01 -.463E+02 -.212E+03   -.492E+01 0.509E+02 0.219E+03   0.144E+00 -.460E+01 -.704E+01   -.147E-02 0.122E-02 -.189E-02
   -.351E+01 -.398E+02 -.148E+03   0.489E+01 0.462E+02 0.149E+03   -.154E+01 -.646E+01 -.127E+01   -.137E-02 -.210E-03 -.538E-02
   -.351E+01 0.398E+02 -.148E+03   0.489E+01 -.462E+02 0.149E+03   -.154E+01 0.646E+01 -.127E+01   -.137E-02 0.210E-03 -.538E-02
   0.622E+02 0.459E+02 -.118E+03   -.679E+02 -.509E+02 0.118E+03   0.581E+01 0.500E+01 0.882E+00   0.823E-04 0.157E-02 -.105E-02
   0.622E+02 -.459E+02 -.118E+03   -.679E+02 0.509E+02 0.118E+03   0.581E+01 -.500E+01 0.882E+00   0.823E-04 -.157E-02 -.105E-02
   -.547E+02 0.392E+02 -.176E+03   0.604E+02 -.431E+02 0.179E+03   -.591E+01 0.398E+01 -.324E+01   0.985E-03 0.205E-02 0.548E-03
   -.547E+02 -.392E+02 -.176E+03   0.604E+02 0.431E+02 0.179E+03   -.591E+01 -.398E+01 -.324E+01   0.985E-03 -.205E-02 0.548E-03
   -.220E+02 0.761E+02 0.826E+02   0.254E+02 -.836E+02 -.841E+02   -.333E+01 0.718E+01 0.149E+01   0.389E-02 0.203E-02 0.426E-03
   -.220E+02 -.761E+02 0.826E+02   0.254E+02 0.836E+02 -.841E+02   -.333E+01 -.718E+01 0.149E+01   0.389E-02 -.203E-02 0.426E-03
   0.313E+02 0.323E+01 0.125E+03   -.369E+02 -.281E+01 -.130E+03   0.536E+01 -.432E+00 0.510E+01   0.105E-01 0.359E-02 0.218E-02
   0.313E+02 -.323E+01 0.125E+03   -.369E+02 0.281E+01 -.130E+03   0.536E+01 0.432E+00 0.510E+01   0.105E-01 -.359E-02 0.218E-02
   0.179E+02 -.566E-13 -.366E+02   -.197E+02 -.517E-13 0.419E+02   0.178E+01 0.000E+00 -.492E+01   -.494E-03 -.953E-14 -.298E-02
   0.724E+02 -.814E-13 -.116E+02   -.787E+02 -.412E-13 0.777E+01   0.660E+01 0.000E+00 0.378E+01   -.169E-02 -.158E-13 -.483E-02
 -----------------------------------------------------------------------------------------------
   0.450E+02 0.827E-11 -.209E+03   -.102E-11 0.353E-12 -.210E-11   -.448E+02 0.000E+00 0.210E+03   -.238E+00 0.278E-11 -.144E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.32500      8.02780      1.44904        -0.013714      0.000000      0.042673
      4.52226      8.02780      5.47079        -0.038138      0.000000      0.030390
      5.31455     13.11440      4.17839         0.050768     -0.048572     -0.076151
      5.31455      2.94120      4.17839         0.050768      0.048572     -0.076151
      1.20400      0.00000      5.15370        -0.077298      0.000000     -0.154217
      2.50505      0.00000      0.08804        -0.041638      0.000000     -0.018442
      2.84643      5.56704      1.23299         0.036628     -0.022558     -0.027996
      2.84643     10.48856      1.23299         0.036628      0.022558     -0.027996
      9.50167     11.95633      2.94135        -0.124013     -0.010243     -0.239343
      9.50167      4.09927      2.94135        -0.124013      0.010243     -0.239343
      1.23810     11.92376      8.60564        -0.044187     -0.045580      0.017439
      1.23810      4.13184      8.60564        -0.044187      0.045580      0.017439
      7.70498      0.00000      8.90475        -0.206143      0.000000      0.222787
      3.23022      8.02780      9.17587        -0.085693      0.000000      0.206124
      5.53445     12.47223      8.11302        -0.018227      0.193529      0.005911
      5.53445      3.58337      8.11302        -0.018227     -0.193529      0.005911
      8.46499     13.30411      7.25751        -0.827621     -0.361055      0.523758
      8.46499      2.75149      7.25751        -0.827621      0.361055      0.523758
      3.51872     10.78314      7.63175        -0.220255      0.033525      0.254008
      3.51872      5.27246      7.63175        -0.220255     -0.033525      0.254008
      9.24617      5.45048      0.61130         0.000990      0.175005      0.029020
      9.24617     10.60512      0.61130         0.000990     -0.175005      0.029020
      4.63442      2.80139      0.93730         0.708976      0.022233     -0.405809
      4.63442     13.25421      0.93730         0.708976     -0.022233     -0.405809
      1.28739      8.02780      5.41397         0.004965      0.000000     -0.053109
      8.24630      8.02780     10.03180        -0.024592      0.000000     -0.198117
      3.41088     14.20186      6.76135         0.191223      0.025019      0.128848
      3.41088      1.85374      6.76135         0.191223     -0.025019      0.128848
      6.98777      0.00000      4.81601         0.111788      0.000000     -0.506737
      0.01214      0.00000      2.31070        -0.165515      0.000000     -0.276200
      5.45713      6.05030      3.52930         0.056959     -0.062122     -0.004384
      5.45713     10.00530      3.52930         0.056959      0.062122     -0.004384
      3.52394     11.60511      8.91192         0.082339      0.092366     -0.154136
      3.52394      4.45049      8.91192         0.082339     -0.092366     -0.154136
      8.93582     12.08700      8.01718         0.215490      0.064258      0.020505
      8.93582      3.96860      8.01718         0.215490     -0.064258      0.020505
      7.01420     13.09647      6.95765         0.157713      0.172346      0.060563
      7.01420      2.95913      6.95765         0.157713     -0.172346      0.060563
      8.55541     14.45722      8.28593         0.053304     -0.189672     -0.365507
      8.55541      1.59838      8.28593         0.053304      0.189672     -0.365507
      3.91693      9.38525      7.97714         0.128633      0.028675     -0.130761
      3.91693      6.67035      7.97714         0.128633     -0.028675     -0.130761
      2.12805     10.84219      7.12241         0.142210      0.014234     -0.155924
      2.12805      5.21341      7.12241         0.142210     -0.014234     -0.155924
      9.27781     13.59872      6.11440         0.236030      0.215675     -0.248194
      9.27781      2.45688      6.11440         0.236030     -0.215675     -0.248194
      4.55149     11.30795      6.72128        -0.018643      0.032937     -0.000834
      4.55149      4.74765      6.72128        -0.018643     -0.032937     -0.000834
      1.38961      8.02780      8.42600        -0.049457      0.000000     -0.042090
      8.23332     10.94328      4.38524        -0.125995      0.038524      0.055219
      8.23332      5.11232      4.38524        -0.125995     -0.038524      0.055219
      1.49938     13.90663      8.97075         0.008330     -0.048495     -0.028004
      1.49938      2.14897      8.97075         0.008330      0.048495     -0.028004
      6.33519     10.73499      9.09604        -0.178143      0.028691     -0.145727
      6.33519      5.32061      9.09604        -0.178143     -0.028691     -0.145727
      1.46339     11.00822      4.08176         0.057533     -0.046161     -0.000354
      1.46339      5.04738      4.08176         0.057533      0.046161     -0.000354
      2.99569      8.02780      2.40454         0.190121      0.000000     -0.122504
      4.91954      4.14956      0.41007        -0.130667     -0.173083      0.068574
      4.91954     11.90604      0.41007        -0.130667      0.173083      0.068574
      9.45069      3.96944      0.86478         0.055617      0.131845     -0.092222
      9.45069     12.08616      0.86478         0.055617     -0.131845     -0.092222
      0.67729      5.98840     -0.28632         0.046617     -0.132940      0.040923
      0.67729     10.06720     -0.28632         0.046617      0.132940      0.040923
      7.89403      5.76190      0.13505        -0.030441     -0.070052     -0.042560
      7.89403     10.29370      0.13505        -0.030441      0.070052     -0.042560
      4.19278      1.88788     -0.13369        -0.079628      0.056219      0.228384
      4.19278     14.16772     -0.13369        -0.079628     -0.056219      0.228384
      5.83820      2.24491      1.64497        -0.183463      0.046704     -0.056499
      5.83820     13.81069      1.64497        -0.183463     -0.046704     -0.056499
      9.42992      6.03358      2.03456         0.066023     -0.028876     -0.053901
      9.42992     10.02202      2.03456         0.066023      0.028876     -0.053901
      3.55692      2.91098      2.01279        -0.012672      0.083378      0.225101
      3.55692     13.14462      2.01279        -0.012672     -0.083378      0.225101
      4.93384      8.02780     10.45114         0.068360      0.000000     -0.010478
      6.18832      0.00000     10.23648         0.191121      0.000000     -0.003814
     -0.50104      0.00000     10.56690        -0.570944      0.000000     -0.986516
      1.32017      2.55478      3.01763        -0.096582      0.147664      0.197879
      1.32017     13.50082      3.01763        -0.096582     -0.147664      0.197879
      5.81361     13.47609      9.86139        -0.010203     -0.057312     -0.021768
      5.81361      2.57951      9.86139        -0.010203      0.057312     -0.021768
      0.75500     10.59116     10.08942         0.138380     -0.048942     -0.054127
      0.75500      5.46444     10.08942         0.138380      0.048942     -0.054127
      8.04206      2.60392      2.96495        -0.028424      0.392740      0.286596
      8.04206     13.45168      2.96495        -0.028424     -0.392740      0.286596
      5.74264      0.00000      7.63652         0.047629      0.000000      0.141321
      1.31292      8.02780      7.40682        -0.023231      0.000000     -0.047813
      0.48406      8.02780      8.81116        -0.095075      0.000000      0.016286
      7.31283     10.69896      4.05178         0.216645     -0.012164      0.042469
      7.31283      5.35664      4.05178         0.216645      0.012164      0.042469
      8.70425     10.08866      4.38113        -0.076945     -0.045762      0.005926
      8.70425      5.96694      4.38113        -0.076945      0.045762      0.005926
      2.18435     14.17596      8.25931        -0.087008     -0.004141      0.108021
      2.18435      1.87964      8.25931        -0.087008      0.004141      0.108021
      0.62388     14.31627      8.71422         0.119607     -0.041506      0.081678
      0.62388      1.73933      8.71422         0.119607      0.041506      0.081678
      7.26307     10.46835      8.95406         0.085529      0.086195     -0.064042
      7.26307      5.58725      8.95406         0.085529     -0.086195     -0.064042
      5.80383      9.91712      8.97294         0.077143      0.282164      0.033448
      5.80383      6.13848      8.97294         0.077143     -0.282164      0.033448
      1.39997     10.08743      4.43169        -0.011288      0.073847      0.004144
      1.39997      5.96817      4.43169        -0.011288     -0.073847      0.004144
      1.82360     11.55017      4.80356         0.035280     -0.004239      0.045395
      1.82360      4.50543      4.80356         0.035280      0.004239      0.045395
      2.38684      8.02780      3.16358        -0.125415      0.000000      0.137154
      3.90795      8.02780      2.76503        -0.110390      0.000000      0.010973
      4.74330      8.02780     11.41088         0.035108      0.000000     -0.034132
      5.93348      8.02780     10.35625        -0.096971      0.000000     -0.010988
      5.44456      0.00000      8.56929        -0.238095      0.000000      0.393379
     -0.77261      0.00000     11.47991        -0.215037      0.000000      0.880694
      5.39495      0.00000     10.79480         0.178203      0.000000     -0.004679
      0.45821      0.00000     10.52078         0.609244      0.000000     -0.006146
      2.19556      2.67040      2.47384        -0.204584      0.000983      0.242616
      2.19556     13.38520      2.47384        -0.204584     -0.000983      0.242616
      0.88382      1.74327      2.65398         0.171404      0.077688      0.006450
      0.88382     14.31233      2.65398         0.171404     -0.077688      0.006450
      5.80186     12.96069     10.68601         0.039607      0.033408     -0.134253
      5.80186      3.09491     10.68601         0.039607     -0.033408     -0.134253
      6.04378     14.44140     10.06833        -0.138081     -0.142247     -0.058481
      6.04378      1.61420     10.06833        -0.138081      0.142247     -0.058481
      0.01849      9.93324      9.97225         0.097544      0.048556      0.121855
      0.01849      6.12236      9.97225         0.097544     -0.048556      0.121855
      1.49486     10.07113     10.48746        -0.190074      0.076641      0.000550
      1.49486      5.98447     10.48746        -0.190074     -0.076641      0.000550
      8.44784      1.73324      2.77662         0.034535     -0.282691     -0.026302
      8.44784     14.32236      2.77662         0.034535      0.282691     -0.026302
      7.31713      2.65388      2.27642        -0.251553      0.017614     -0.233463
      7.31713     13.40172      2.27642        -0.251553     -0.017614     -0.233463
      6.55348      0.00000      6.01892        -0.033238      0.000000      0.391941
      4.87192      0.00000      7.14690         0.329324      0.000000     -0.026820
 -----------------------------------------------------------------------------------
    total drift:                               -0.017639      0.000000      0.020342


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.6214574100 eV

  energy  without entropy=     -668.5725627648  energy(sigma->0) =     -668.59701009
 
 d Force = 0.5900820E-01[-0.510E-02, 0.123E+00]  d Energy = 0.6012194E-01-0.111E-02
 d Force =-0.8511721E+01[-0.649E+01,-0.105E+02]  d Ewald  =-0.8506214E+01-0.551E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3596113E-02  (-0.3549924E+01)
 number of electron     559.9999922 magnetization 
 augmentation part       34.6562688 magnetization 

  free energy =  -0.660385921300E+03  energy without entropy=  -0.660339063887E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1360304E+00  (-0.1481860E+00)
 number of electron     559.9999921 magnetization 
 augmentation part       34.5023695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2881
  0.2881

  free energy =  -0.660521951693E+03  energy without entropy=  -0.660463273231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2298982E-01  (-0.1704169E+00)
 number of electron     559.9999923 magnetization 
 augmentation part       34.6508659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4700
  0.7842  0.1557

  free energy =  -0.660498961878E+03  energy without entropy=  -0.660451181330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1758879E-01  (-0.2177328E-01)
 number of electron     559.9999922 magnetization 
 augmentation part       34.7878433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4036
  0.8737  0.1685  0.1685

  free energy =  -0.660516550664E+03  energy without entropy=  -0.660507903949E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5281909E-01  (-0.2524288E-02)
 number of electron     559.9999923 magnetization 
 augmentation part       34.6311611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6959
  1.3917  1.0713  0.1602  0.1602

  free energy =  -0.660463731574E+03  energy without entropy=  -0.660415330280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8838063E-02  (-0.2955219E-01)
 number of electron     559.9999921 magnetization 
 augmentation part       34.5859647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7466
  1.8165  1.0380  0.5524  0.1630  0.1630

  free energy =  -0.660472569637E+03  energy without entropy=  -0.660429114725E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1490971E-01  (-0.1000617E-01)
 number of electron     559.9999922 magnetization 
 augmentation part       34.6386105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.1336  0.8702  0.7264  0.7264  0.1629  0.1629

  free energy =  -0.660457659930E+03  energy without entropy=  -0.660409656866E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.4052562E-03  (-0.3746062E-03)
 number of electron     559.9999922 magnetization 
 augmentation part       34.6386105 magnetization 

  free energy =  -0.660458065186E+03  energy without entropy=  -0.660409124582E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4204       2 -39.1540       3 -38.5528       4 -38.5528       5 -39.5520
       6 -37.9838       7 -37.2990       8 -37.2990       9 -41.7621      10 -41.7621
      11 -44.7221      12 -44.7221      13 -45.0070      14 -44.8513      15 -44.8729
      16 -44.8729      17 -99.6683      18 -99.6683      19-100.2307      20-100.2307
      21 -96.0847      22 -96.0847      23 -96.1718      24 -96.1718      25 -97.1647
      26 -98.3750      27 -97.6613      28 -97.6613      29 -98.7766      30 -96.6827
      31 -95.9857      32 -95.9857      33 -79.7759      34 -79.7759      35 -79.3185
      36 -79.3185      37 -79.4034      38 -79.4034      39 -79.5901      40 -79.5901
      41 -80.0635      42 -80.0635      43 -79.8066      44 -79.8066      45 -78.8467
      46 -78.8467      47 -79.7209      48 -79.7209      49 -80.0021      50 -78.0716
      51 -78.0716      52 -79.9917      53 -79.9917      54 -80.6865      55 -80.6865
      56 -78.7178      57 -78.7178      58 -77.9003      59 -75.6371      60 -75.6371
      61 -75.9429      62 -75.9429      63 -75.7140      64 -75.7140      65 -75.7137
      66 -75.7137      67 -75.7959      68 -75.7959      69 -75.9316      70 -75.9316
      71 -75.8761      72 -75.8761      73 -76.1293      74 -76.1293      75 -81.1892
      76 -79.6317      77 -81.2767      78 -77.3563      79 -77.3563      80 -80.7463
      81 -80.7463      82 -80.9438      83 -80.9438      84 -77.5640      85 -77.5640
      86 -79.9753      87 -42.5413      88 -43.6158      89 -41.1179      90 -41.1179
      91 -42.0718      92 -42.0718      93 -42.7946      94 -42.7946      95 -43.4022
      96 -43.4022      97 -44.2740      98 -44.2740      99 -44.3296     100 -44.3296
     101 -42.1651     102 -42.1651     103 -42.6311     104 -42.6311     105 -41.8764
     106 -41.7538     107 -44.8343     108 -44.2127     109 -43.8586     110 -45.3141
     111 -44.3889     112 -45.1731     113 -40.0260     114 -40.0260     115 -41.1388
     116 -41.1388     117 -44.7472     118 -44.7472     119 -43.6719     120 -43.6719
     121 -44.1018     122 -44.1018     123 -44.4729     124 -44.4729     125 -41.3679
     126 -41.3679     127 -40.5430     128 -40.5430     129 -42.4354     130 -43.2173
 
 
 
 E-fermi :  -1.9962     XC(G=0):  -4.1993     alpha+bet : -3.1975

 Fermi energy:        -1.9961971313

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.2466      2.00000
      2     -31.8894      2.00000
      3     -31.2685      2.00000
      4     -31.2685      2.00000
      5     -30.7002      2.00000
      6     -30.1362      2.00000
      7     -30.0321      2.00000
      8     -30.0308      2.00000
      9     -28.7548      2.00000
     10     -28.7452      2.00000
     11     -27.9839      2.00000
     12     -27.9794      2.00000
     13     -26.0176      2.00000
     14     -25.6635      2.00000
     15     -25.4631      2.00000
     16     -25.4539      2.00000
     17     -25.4145      2.00000
     18     -25.3587      2.00000
     19     -25.2890      2.00000
     20     -25.2524      2.00000
     21     -24.7576      2.00000
     22     -24.7342      2.00000
     23     -24.7188      2.00000
     24     -24.6296      2.00000
     25     -24.5785      2.00000
     26     -24.5742      2.00000
     27     -24.5351      2.00000
     28     -24.5346      2.00000
     29     -24.5323      2.00000
     30     -24.5182      2.00000
     31     -24.5169      2.00000
     32     -24.4418      2.00000
     33     -24.1851      2.00000
     34     -24.1839      2.00000
     35     -23.9629      2.00000
     36     -23.9625      2.00000
     37     -23.7918      2.00000
     38     -23.7902      2.00000
     39     -23.7383      2.00000
     40     -23.7002      2.00000
     41     -23.5879      2.00000
     42     -23.3919      2.00000
     43     -23.3902      2.00000
     44     -22.7087      2.00000
     45     -22.7084      2.00000
     46     -22.6231      2.00000
     47     -22.3092      2.00000
     48     -22.2998      2.00000
     49     -21.9710      2.00000
     50     -21.9627      2.00000
     51     -20.5550      2.00000
     52     -20.5549      2.00000
     53     -20.4429      2.00000
     54     -20.4417      2.00000
     55     -20.3739      2.00000
     56     -20.3705      2.00000
     57     -20.3173      2.00000
     58     -20.3167      2.00000
     59     -20.2621      2.00000
     60     -20.2617      2.00000
     61     -20.0021      2.00000
     62     -19.9979      2.00000
     63     -18.9698      2.00000
     64     -17.8160      2.00000
     65     -17.2943      2.00000
     66     -17.1969      2.00000
     67     -16.7179      2.00000
     68     -16.4430      2.00000
     69     -15.8331      2.00000
     70     -15.7735      2.00000
     71     -15.7721      2.00000
     72     -15.6904      2.00000
     73     -15.6377      2.00000
     74     -15.4504      2.00000
     75     -15.1739      2.00000
     76     -15.1671      2.00000
     77     -14.7892      2.00000
     78     -14.7864      2.00000
     79     -14.7520      2.00000
     80     -14.7482      2.00000
     81     -14.7295      2.00000
     82     -14.7249      2.00000
     83     -14.4307      2.00000
     84     -14.2861      2.00000
     85     -14.1676      2.00000
     86     -14.1643      2.00000
     87     -14.1589      2.00000
     88     -14.1307      2.00000
     89     -13.9593      2.00000
     90     -13.9484      2.00000
     91     -13.6848      2.00000
     92     -13.6483      2.00000
     93     -13.6263      2.00000
     94     -13.6217      2.00000
     95     -13.6184      2.00000
     96     -13.5819      2.00000
     97     -13.5754      2.00000
     98     -13.5532      2.00000
     99     -13.5359      2.00000
    100     -13.4767      2.00000
    101     -13.4743      2.00000
    102     -13.3431      2.00000
    103     -13.2207      2.00000
    104     -13.1831      2.00000
    105     -13.1244      2.00000
    106     -13.1011      2.00000
    107     -12.7131      2.00000
    108     -12.4863      2.00000
    109     -12.4850      2.00000
    110     -12.4710      2.00000
    111     -12.1522      2.00000
    112     -11.9906      2.00000
    113     -11.7886      2.00000
    114     -11.7325      2.00000
    115     -11.7069      2.00000
    116     -11.6091      2.00000
    117     -11.5020      2.00000
    118     -11.4644      2.00000
    119     -11.3967      2.00000
    120     -11.3913      2.00000
    121     -11.3151      2.00000
    122     -11.2481      2.00000
    123     -11.2407      2.00000
    124     -11.1533      2.00000
    125     -11.0503      2.00000
    126     -10.7564      2.00000
    127     -10.7302      2.00000
    128     -10.6630      2.00000
    129     -10.5586      2.00000
    130     -10.5407      2.00000
    131     -10.5361      2.00000
    132     -10.4837      2.00000
    133     -10.4543      2.00000
    134     -10.4007      2.00000
    135     -10.3983      2.00000
    136     -10.3812      2.00000
    137     -10.2628      2.00000
    138     -10.0209      2.00000
    139      -9.9737      2.00000
    140      -9.9632      2.00000
    141      -9.9480      2.00000
    142      -9.9267      2.00000
    143      -9.9039      2.00000
    144      -9.8670      2.00000
    145      -9.5640      2.00000
    146      -9.5164      2.00000
    147      -9.4689      2.00000
    148      -9.3315      2.00000
    149      -9.2236      2.00000
    150      -9.2232      2.00000
    151      -8.8371      2.00000
    152      -8.7930      2.00000
    153      -8.7848      2.00000
    154      -8.6280      2.00000
    155      -8.6005      2.00000
    156      -8.4845      2.00000
    157      -8.4731      2.00000
    158      -8.3907      2.00000
    159      -8.3733      2.00000
    160      -8.2710      2.00000
    161      -8.2488      2.00000
    162      -8.1645      2.00000
    163      -8.1516      2.00000
    164      -8.0571      2.00000
    165      -8.0358      2.00000
    166      -8.0202      2.00000
    167      -8.0002      2.00000
    168      -7.9803      2.00000
    169      -7.9115      2.00000
    170      -7.8979      2.00000
    171      -7.8537      2.00000
    172      -7.8397      2.00000
    173      -7.8031      2.00000
    174      -7.7581      2.00000
    175      -7.7563      2.00000
    176      -7.7172      2.00000
    177      -7.6896      2.00000
    178      -7.6667      2.00000
    179      -7.5912      2.00000
    180      -7.5768      2.00000
    181      -7.5072      2.00000
    182      -7.4638      2.00000
    183      -7.4631      2.00000
    184      -7.3999      2.00000
    185      -7.3719      2.00000
    186      -7.3628      2.00000
    187      -7.3594      2.00000
    188      -7.3257      2.00000
    189      -7.3217      2.00000
    190      -7.2287      2.00000
    191      -7.2245      2.00000
    192      -7.2033      2.00000
    193      -7.1636      2.00000
    194      -7.1474      2.00000
    195      -7.1408      2.00000
    196      -7.0445      2.00000
    197      -6.8619      2.00000
    198      -6.8487      2.00000
    199      -6.8445      2.00000
    200      -6.8154      2.00000
    201      -6.7790      2.00000
    202      -6.7729      2.00000
    203      -6.5783      2.00000
    204      -6.5497      2.00000
    205      -6.5186      2.00000
    206      -6.4858      2.00000
    207      -6.4053      2.00000
    208      -6.3543      2.00000
    209      -6.3017      2.00000
    210      -6.2910      2.00000
    211      -6.2586      2.00000
    212      -6.1162      2.00000
    213      -6.0641      2.00000
    214      -6.0007      2.00000
    215      -5.9557      2.00000
    216      -5.8665      2.00000
    217      -5.8223      2.00000
    218      -5.7601      2.00000
    219      -5.7357      2.00000
    220      -5.7185      2.00000
    221      -5.7141      2.00000
    222      -5.6245      2.00000
    223      -5.5502      2.00000
    224      -5.5338      2.00000
    225      -5.5106      2.00000
    226      -5.4721      2.00000
    227      -5.4380      2.00000
    228      -5.4205      2.00000
    229      -5.3979      2.00000
    230      -5.3170      2.00000
    231      -5.1467      2.00000
    232      -5.0992      2.00000
    233      -5.0685      2.00000
    234      -4.9263      2.00000
    235      -4.8642      2.00000
    236      -4.8484      2.00000
    237      -4.8050      2.00000
    238      -4.7891      2.00000
    239      -4.7531      2.00000
    240      -4.7063      2.00000
    241      -4.6725      2.00000
    242      -4.5485      2.00000
    243      -4.5090      2.00000
    244      -4.4957      2.00000
    245      -4.4557      2.00000
    246      -4.4112      2.00000
    247      -4.3759      2.00000
    248      -4.2768      2.00000
    249      -4.2673      2.00000
    250      -4.2399      2.00000
    251      -4.2085      2.00000
    252      -4.1809      2.00000
    253      -4.1176      2.00000
    254      -4.0611      2.00000
    255      -4.0566      2.00000
    256      -4.0372      2.00000
    257      -4.0051      2.00000
    258      -3.9861      2.00000
    259      -3.9362      2.00000
    260      -3.9162      2.00000
    261      -3.8994      2.00000
    262      -3.8362      2.00000
    263      -3.7699      2.00000
    264      -3.7684      2.00000
    265      -3.7326      2.00000
    266      -3.6811      2.00000
    267      -3.6311      2.00000
    268      -3.5459      2.00000
    269      -2.4607      2.00000
    270      -2.4116      2.00000
    271      -2.3848      2.00000
    272      -2.3640      2.00000
    273      -2.2523      2.00000
    274      -2.2390      2.00000
    275      -2.1417      1.99996
    276      -2.1270      1.99978
    277      -2.0955      1.99504
    278      -2.0689      1.96023
    279      -2.0457      1.83870
    280      -2.0227      1.54624
    281      -2.0172      1.44780
    282      -0.9220      0.00000
    283      -0.3156      0.00000
    284       0.0469      0.00000
    285       0.3413      0.00000
    286       0.4808      0.00000
    287       0.4838      0.00000
    288       0.7667      0.00000
    289       0.9912      0.00000
    290       1.1401      0.00000
    291       1.1409      0.00000
    292       1.5031      0.00000
    293       1.5523      0.00000
    294       1.6091      0.00000
    295       1.7813      0.00000
    296       1.9175      0.00000
    297       1.9555      0.00000
    298       2.0174      0.00000
    299       2.1496      0.00000
    300       2.1658      0.00000
    301       2.2060      0.00000
    302       2.2785      0.00000
    303       2.3556      0.00000
    304       2.3923      0.00000
    305       2.4207      0.00000
    306       2.5609      0.00000
    307       2.5701      0.00000
    308       2.5956      0.00000
    309       2.6250      0.00000
    310       2.6425      0.00000
    311       2.7271      0.00000
    312       2.7626      0.00000
    313       2.8312      0.00000
    314       2.8693      0.00000
    315       2.9103      0.00000
    316       2.9621      0.00000
    317       3.0059      0.00000
    318       3.0883      0.00000
    319       3.0946      0.00000
    320       3.1151      0.00000
    321       3.1804      0.00000
    322       3.1944      0.00000
    323       3.2361      0.00000
    324       3.2480      0.00000
    325       3.3514      0.00000
    326       3.3726      0.00000
    327       3.3813      0.00000
    328       3.4292      0.00000
    329       3.4430      0.00000
    330       3.5423      0.00000
    331       3.6074      0.00000
    332       3.6302      0.00000
    333       3.6354      0.00000
    334       3.6701      0.00000
    335       3.6918      0.00000
    336       3.7491      0.00000
    337       3.7527      0.00000
    338       3.7698      0.00000
    339       3.8048      0.00000
    340       3.8568      0.00000
    341       3.8606      0.00000
    342       3.8920      0.00000
    343       3.9334      0.00000
    344       3.9485      0.00000
    345       3.9736      0.00000
    346       4.0253      0.00000
    347       4.0669      0.00000
    348       4.1033      0.00000
    349       4.1289      0.00000
    350       4.1664      0.00000
    351       4.1989      0.00000
    352       4.2597      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.2466      2.00000
      2     -31.8894      2.00000
      3     -31.2685      2.00000
      4     -31.2685      2.00000
      5     -30.7002      2.00000
      6     -30.1362      2.00000
      7     -30.0321      2.00000
      8     -30.0308      2.00000
      9     -28.7547      2.00000
     10     -28.7451      2.00000
     11     -27.9840      2.00000
     12     -27.9795      2.00000
     13     -26.0175      2.00000
     14     -25.6635      2.00000
     15     -25.4637      2.00000
     16     -25.4544      2.00000
     17     -25.4143      2.00000
     18     -25.3583      2.00000
     19     -25.2886      2.00000
     20     -25.2523      2.00000
     21     -24.7571      2.00000
     22     -24.7332      2.00000
     23     -24.7187      2.00000
     24     -24.6307      2.00000
     25     -24.5778      2.00000
     26     -24.5776      2.00000
     27     -24.5352      2.00000
     28     -24.5348      2.00000
     29     -24.5295      2.00000
     30     -24.5179      2.00000
     31     -24.5165      2.00000
     32     -24.4417      2.00000
     33     -24.1855      2.00000
     34     -24.1843      2.00000
     35     -23.9628      2.00000
     36     -23.9624      2.00000
     37     -23.7920      2.00000
     38     -23.7904      2.00000
     39     -23.7381      2.00000
     40     -23.7002      2.00000
     41     -23.5880      2.00000
     42     -23.3919      2.00000
     43     -23.3902      2.00000
     44     -22.7089      2.00000
     45     -22.7084      2.00000
     46     -22.6230      2.00000
     47     -22.3200      2.00000
     48     -22.3102      2.00000
     49     -21.9570      2.00000
     50     -21.9493      2.00000
     51     -20.5551      2.00000
     52     -20.5550      2.00000
     53     -20.4397      2.00000
     54     -20.4383      2.00000
     55     -20.3727      2.00000
     56     -20.3693      2.00000
     57     -20.3193      2.00000
     58     -20.3184      2.00000
     59     -20.2692      2.00000
     60     -20.2683      2.00000
     61     -20.0022      2.00000
     62     -19.9979      2.00000
     63     -18.9698      2.00000
     64     -17.8159      2.00000
     65     -17.2948      2.00000
     66     -17.1971      2.00000
     67     -16.7179      2.00000
     68     -16.4421      2.00000
     69     -15.8334      2.00000
     70     -15.7733      2.00000
     71     -15.7720      2.00000
     72     -15.6909      2.00000
     73     -15.6379      2.00000
     74     -15.4506      2.00000
     75     -15.1732      2.00000
     76     -15.1671      2.00000
     77     -14.7890      2.00000
     78     -14.7866      2.00000
     79     -14.7501      2.00000
     80     -14.7468      2.00000
     81     -14.7295      2.00000
     82     -14.7248      2.00000
     83     -14.4223      2.00000
     84     -14.2861      2.00000
     85     -14.1702      2.00000
     86     -14.1675      2.00000
     87     -14.1595      2.00000
     88     -14.1008      2.00000
     89     -13.9761      2.00000
     90     -13.9621      2.00000
     91     -13.6861      2.00000
     92     -13.6490      2.00000
     93     -13.6252      2.00000
     94     -13.6218      2.00000
     95     -13.6196      2.00000
     96     -13.5927      2.00000
     97     -13.5694      2.00000
     98     -13.5587      2.00000
     99     -13.5355      2.00000
    100     -13.4763      2.00000
    101     -13.4748      2.00000
    102     -13.3410      2.00000
    103     -13.2446      2.00000
    104     -13.1895      2.00000
    105     -13.0972      2.00000
    106     -13.0774      2.00000
    107     -12.6968      2.00000
    108     -12.4943      2.00000
    109     -12.4937      2.00000
    110     -12.4881      2.00000
    111     -12.1472      2.00000
    112     -12.0051      2.00000
    113     -11.7843      2.00000
    114     -11.7516      2.00000
    115     -11.7393      2.00000
    116     -11.6607      2.00000
    117     -11.4950      2.00000
    118     -11.4758      2.00000
    119     -11.3437      2.00000
    120     -11.3213      2.00000
    121     -11.2942      2.00000
    122     -11.2507      2.00000
    123     -11.2371      2.00000
    124     -10.9737      2.00000
    125     -10.9230      2.00000
    126     -10.7577      2.00000
    127     -10.7253      2.00000
    128     -10.6585      2.00000
    129     -10.5901      2.00000
    130     -10.5626      2.00000
    131     -10.5377      2.00000
    132     -10.4896      2.00000
    133     -10.4682      2.00000
    134     -10.4217      2.00000
    135     -10.4128      2.00000
    136     -10.3943      2.00000
    137     -10.3853      2.00000
    138     -10.2811      2.00000
    139     -10.2134      2.00000
    140     -10.0119      2.00000
    141      -9.9665      2.00000
    142      -9.9525      2.00000
    143      -9.9338      2.00000
    144      -9.8617      2.00000
    145      -9.5097      2.00000
    146      -9.4681      2.00000
    147      -9.1832      2.00000
    148      -9.1738      2.00000
    149      -9.1692      2.00000
    150      -9.1102      2.00000
    151      -8.8731      2.00000
    152      -8.8494      2.00000
    153      -8.7627      2.00000
    154      -8.6053      2.00000
    155      -8.5287      2.00000
    156      -8.5249      2.00000
    157      -8.5068      2.00000
    158      -8.4167      2.00000
    159      -8.4147      2.00000
    160      -8.3160      2.00000
    161      -8.2831      2.00000
    162      -8.1976      2.00000
    163      -8.1230      2.00000
    164      -8.1082      2.00000
    165      -8.0926      2.00000
    166      -8.0525      2.00000
    167      -7.9684      2.00000
    168      -7.9479      2.00000
    169      -7.9220      2.00000
    170      -7.8917      2.00000
    171      -7.8084      2.00000
    172      -7.7692      2.00000
    173      -7.7595      2.00000
    174      -7.7547      2.00000
    175      -7.7473      2.00000
    176      -7.7239      2.00000
    177      -7.6955      2.00000
    178      -7.6588      2.00000
    179      -7.6308      2.00000
    180      -7.5205      2.00000
    181      -7.5096      2.00000
    182      -7.4977      2.00000
    183      -7.4497      2.00000
    184      -7.3976      2.00000
    185      -7.3822      2.00000
    186      -7.3723      2.00000
    187      -7.3600      2.00000
    188      -7.3360      2.00000
    189      -7.3265      2.00000
    190      -7.2235      2.00000
    191      -7.2225      2.00000
    192      -7.1976      2.00000
    193      -7.1750      2.00000
    194      -7.1593      2.00000
    195      -7.1533      2.00000
    196      -7.0638      2.00000
    197      -6.8598      2.00000
    198      -6.8476      2.00000
    199      -6.8441      2.00000
    200      -6.8378      2.00000
    201      -6.7653      2.00000
    202      -6.7588      2.00000
    203      -6.5600      2.00000
    204      -6.5435      2.00000
    205      -6.5098      2.00000
    206      -6.4576      2.00000
    207      -6.4160      2.00000
    208      -6.3670      2.00000
    209      -6.3074      2.00000
    210      -6.2965      2.00000
    211      -6.2505      2.00000
    212      -6.1196      2.00000
    213      -6.0557      2.00000
    214      -6.0012      2.00000
    215      -5.9587      2.00000
    216      -5.8608      2.00000
    217      -5.8223      2.00000
    218      -5.7440      2.00000
    219      -5.7167      2.00000
    220      -5.6913      2.00000
    221      -5.6865      2.00000
    222      -5.6389      2.00000
    223      -5.5580      2.00000
    224      -5.5391      2.00000
    225      -5.5053      2.00000
    226      -5.4726      2.00000
    227      -5.4413      2.00000
    228      -5.4248      2.00000
    229      -5.4009      2.00000
    230      -5.3410      2.00000
    231      -5.1327      2.00000
    232      -5.0887      2.00000
    233      -5.0659      2.00000
    234      -4.9588      2.00000
    235      -4.8692      2.00000
    236      -4.8645      2.00000
    237      -4.8043      2.00000
    238      -4.8042      2.00000
    239      -4.7824      2.00000
    240      -4.7574      2.00000
    241      -4.7262      2.00000
    242      -4.5226      2.00000
    243      -4.4834      2.00000
    244      -4.4833      2.00000
    245      -4.4527      2.00000
    246      -4.4040      2.00000
    247      -4.3566      2.00000
    248      -4.2817      2.00000
    249      -4.2691      2.00000
    250      -4.2432      2.00000
    251      -4.2228      2.00000
    252      -4.1813      2.00000
    253      -4.1020      2.00000
    254      -4.0816      2.00000
    255      -4.0362      2.00000
    256      -4.0157      2.00000
    257      -3.9967      2.00000
    258      -3.9730      2.00000
    259      -3.9590      2.00000
    260      -3.9515      2.00000
    261      -3.9227      2.00000
    262      -3.8681      2.00000
    263      -3.7717      2.00000
    264      -3.7682      2.00000
    265      -3.7439      2.00000
    266      -3.6767      2.00000
    267      -3.6287      2.00000
    268      -3.5500      2.00000
    269      -2.4634      2.00000
    270      -2.4144      2.00000
    271      -2.3814      2.00000
    272      -2.3607      2.00000
    273      -2.2373      2.00000
    274      -2.2260      2.00000
    275      -2.1482      1.99998
    276      -2.1309      1.99986
    277      -2.1035      1.99759
    278      -2.0756      1.97528
    279      -2.0433      1.81690
    280      -2.0159      1.42255
    281      -1.8582      0.00010
    282      -0.7127      0.00000
    283      -0.2687      0.00000
    284      -0.2198      0.00000
    285      -0.1307      0.00000
    286       0.2320      0.00000
    287       0.7920      0.00000
    288       0.9452      0.00000
    289       1.1242      0.00000
    290       1.2458      0.00000
    291       1.2998      0.00000
    292       1.4042      0.00000
    293       1.4780      0.00000
    294       1.5217      0.00000
    295       1.7638      0.00000
    296       1.9145      0.00000
    297       2.0205      0.00000
    298       2.0480      0.00000
    299       2.0913      0.00000
    300       2.1507      0.00000
    301       2.2067      0.00000
    302       2.3210      0.00000
    303       2.3913      0.00000
    304       2.4574      0.00000
    305       2.5061      0.00000
    306       2.5476      0.00000
    307       2.6453      0.00000
    308       2.6805      0.00000
    309       2.7177      0.00000
    310       2.7260      0.00000
    311       2.7896      0.00000
    312       2.8095      0.00000
    313       2.8587      0.00000
    314       2.8630      0.00000
    315       2.9570      0.00000
    316       2.9591      0.00000
    317       3.0207      0.00000
    318       3.0742      0.00000
    319       3.1162      0.00000
    320       3.1417      0.00000
    321       3.1611      0.00000
    322       3.2218      0.00000
    323       3.2468      0.00000
    324       3.2570      0.00000
    325       3.2794      0.00000
    326       3.3536      0.00000
    327       3.4130      0.00000
    328       3.4415      0.00000
    329       3.4490      0.00000
    330       3.4549      0.00000
    331       3.4861      0.00000
    332       3.5325      0.00000
    333       3.5468      0.00000
    334       3.5955      0.00000
    335       3.6431      0.00000
    336       3.6632      0.00000
    337       3.7247      0.00000
    338       3.7286      0.00000
    339       3.7818      0.00000
    340       3.7977      0.00000
    341       3.8701      0.00000
    342       3.8924      0.00000
    343       3.9176      0.00000
    344       3.9541      0.00000
    345       3.9680      0.00000
    346       3.9777      0.00000
    347       4.0432      0.00000
    348       4.0440      0.00000
    349       4.1049      0.00000
    350       4.1177      0.00000
    351       4.1645      0.00000
    352       4.2530      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.645  -0.311  -0.000  -0.002   0.003  -0.000  -0.002   0.003
 -0.311  -1.854  -0.000  -0.004   0.005  -0.000  -0.003   0.004
 -0.000  -0.000 -17.282   0.000   0.000 -17.016   0.000   0.000
 -0.002  -0.004   0.000 -17.299  -0.003   0.000 -17.033  -0.003
  0.003   0.005   0.000  -0.003 -17.301   0.000  -0.003 -17.035
 -0.000  -0.000 -17.016   0.000   0.000 -16.748   0.000   0.000
 -0.002  -0.003   0.000 -17.033  -0.003   0.000 -16.765  -0.003
  0.003   0.004   0.000  -0.003 -17.035   0.000  -0.003 -16.766
  0.000   0.000   0.004   0.000  -0.000   0.003   0.000  -0.000
  0.000   0.000  -0.003  -0.000   0.000  -0.003  -0.000   0.000
 -0.004  -0.001  -0.000  -0.004  -0.002  -0.000  -0.004  -0.002
 -0.002  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.055   0.066   0.000   0.056  -0.068   0.000   0.000   0.003   0.002   0.005
 -0.006   0.202   0.000   0.127  -0.195   0.000  -0.095   0.154   0.000   0.000  -0.010  -0.010  -0.019
  0.000   0.000   4.103   0.000   0.000  -1.967   0.000   0.000  -0.071   0.083   0.000   0.000   0.000
 -0.055   0.127   0.000   2.730  -0.322   0.000  -0.802   0.282   0.000   0.000   0.007  -0.022  -0.051
  0.066  -0.195   0.000  -0.322   2.577   0.000   0.282  -0.668   0.000   0.000   0.028  -0.015  -0.001
  0.000   0.000  -1.967   0.000   0.000   1.848   0.000   0.000   0.058  -0.069   0.000   0.000   0.000
  0.056  -0.095   0.000  -0.802   0.282   0.000   0.883  -0.244   0.000   0.000   0.001   0.014   0.045
 -0.068   0.154   0.000   0.282  -0.668   0.000  -0.244   0.767   0.000   0.000  -0.021   0.017  -0.006
  0.000   0.000  -0.071   0.000   0.000   0.058   0.000   0.000   0.006  -0.003   0.000   0.000   0.000
  0.000   0.000   0.083   0.000   0.000  -0.069   0.000   0.000  -0.003   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.007   0.028   0.000   0.001  -0.021   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.010   0.000  -0.022  -0.015   0.000   0.014   0.017   0.000   0.000  -0.001   0.003   0.002
  0.005  -0.019   0.000  -0.051  -0.001   0.000   0.045  -0.006   0.000   0.000   0.001   0.002   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196463
  Edisp (eV):   -8.23853

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89332.87227 88243.69583************    -0.00000    -0.00000    61.56866
  Hartree 98403.55673 97960.37057-86554.39951    -0.00000    -0.00000   101.78042
  E(xc)   -2500.35556 -2504.40733 -2505.60693     0.00000     0.00000    -0.03574
  Local  ************************178884.54045    -0.00000     0.00000  -164.56772
  n-local  -663.15061  -677.23642  -682.48690    -0.00000    -0.00000    -3.70666
  augment   149.07524   159.70007   162.76604    -0.00000    -0.00000    -1.53271
  Kinetic 10086.93968 10286.49121 10300.33384     0.00000     0.00000     4.59123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.22258    -9.01871    -7.03546     0.00000    -0.00000     0.33197
  -------------------------------------------------------------------------------------
  Total      -9.78203     1.66512    -6.28339     0.00000     0.00000    -1.57056
  in kB      -4.25364     0.72406    -2.73229     0.00000     0.00000    -0.68295
  external pressure =       -2.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+03 0.646E-11 0.782E+03   -.177E+03 -.403E-11 -.783E+03   -.174E+01 0.000E+00 0.137E+01   -.309E-01 0.128E-11 -.570E-01
   -.149E+03 -.156E-11 -.254E+02   0.150E+03 0.278E-12 0.226E+02   -.511E+00 0.000E+00 0.293E+01   -.640E-03 0.613E-12 -.204E+00
   0.379E+02 -.522E+02 0.138E+03   -.378E+02 0.516E+02 -.141E+03   -.228E-01 0.483E+00 0.348E+01   -.392E-02 0.855E-01 -.230E+00
   0.379E+02 0.522E+02 0.138E+03   -.378E+02 -.516E+02 -.141E+03   -.228E-01 -.483E+00 0.348E+01   -.392E-02 -.855E-01 -.230E+00
   -.106E+03 0.882E-12 0.160E+02   0.106E+03 -.621E-12 -.176E+02   0.319E+00 0.000E+00 0.148E+01   0.394E-01 -.308E-12 -.135E+00
   0.165E+03 -.297E-12 0.112E+04   -.161E+03 -.152E-11 -.112E+04   -.380E+01 0.000E+00 0.528E-01   0.170E+00 -.105E-11 -.177E-01
   -.103E+03 -.115E+03 0.945E+03   0.103E+03 0.115E+03 -.946E+03   -.213E+00 0.468E+00 0.745E+00   0.137E+00 -.141E+00 -.102E+00
   -.103E+03 0.115E+03 0.945E+03   0.103E+03 -.115E+03 -.946E+03   -.213E+00 -.468E+00 0.745E+00   0.137E+00 0.141E+00 -.102E+00
   0.540E+01 -.133E+02 0.877E+02   -.569E+01 0.133E+02 -.895E+02   0.128E+00 -.116E+00 0.150E+01   -.430E-02 0.179E-01 -.252E-01
   0.540E+01 0.133E+02 0.877E+02   -.569E+01 -.133E+02 -.895E+02   0.128E+00 0.116E+00 0.150E+01   -.430E-02 -.179E-01 -.252E-01
   0.640E+01 0.102E+00 -.208E+03   -.757E+01 0.106E+00 0.207E+03   0.117E+01 -.269E+00 0.578E+00   -.305E-02 0.334E-01 -.305E-01
   0.640E+01 -.102E+00 -.208E+03   -.757E+01 -.106E+00 0.207E+03   0.117E+01 0.269E+00 0.578E+00   -.305E-02 -.334E-01 -.305E-01
   0.489E+01 0.107E-12 -.204E+03   -.324E+01 -.303E-13 0.203E+03   -.184E+01 0.000E+00 0.790E+00   -.430E-02 -.684E-13 -.256E-01
   0.147E+02 -.859E-12 -.272E+03   -.147E+02 0.182E-13 0.269E+03   -.777E-01 0.000E+00 0.310E+01   0.148E-01 0.347E-12 -.456E-01
   0.377E+01 -.180E+02 -.161E+03   -.244E+01 0.174E+02 0.161E+03   -.145E+01 0.779E+00 0.343E+00   0.992E-03 0.236E-01 -.309E-01
   0.377E+01 0.180E+02 -.161E+03   -.244E+01 -.174E+02 0.161E+03   -.145E+01 -.779E+00 0.343E+00   0.992E-03 -.236E-01 -.309E-01
   0.702E+01 0.351E+02 -.312E+03   -.377E+01 -.358E+02 0.306E+03   -.364E+01 0.393E+00 0.638E+01   -.145E-01 0.476E-01 -.881E-01
   0.702E+01 -.351E+02 -.312E+03   -.377E+01 0.358E+02 0.306E+03   -.364E+01 -.393E+00 0.638E+01   -.145E-01 -.476E-01 -.881E-01
   0.643E+01 0.631E+01 -.369E+03   -.657E+01 -.439E+01 0.368E+03   -.442E-01 -.196E+01 0.904E+00   0.199E-01 0.103E+00 -.145E+00
   0.643E+01 -.631E+01 -.369E+03   -.657E+01 0.439E+01 0.368E+03   -.442E-01 0.196E+01 0.904E+00   0.199E-01 -.103E+00 -.145E+00
   0.308E+02 0.171E+02 0.727E+03   -.316E+02 -.154E+02 -.731E+03   0.885E+00 -.134E+01 0.370E+01   -.136E-01 -.473E-01 -.724E-02
   0.308E+02 -.171E+02 0.727E+03   -.316E+02 0.154E+02 -.731E+03   0.885E+00 0.134E+01 0.370E+01   -.136E-01 0.473E-01 -.724E-02
   -.341E+02 0.442E+02 0.672E+03   0.357E+02 -.427E+02 -.676E+03   -.130E+01 -.148E+01 0.389E+01   0.790E-01 -.998E-03 -.157E+00
   -.341E+02 -.442E+02 0.672E+03   0.357E+02 0.427E+02 -.676E+03   -.130E+01 0.148E+01 0.389E+01   0.790E-01 0.998E-03 -.157E+00
   0.139E+03 0.146E-12 -.381E+02   -.139E+03 0.190E-12 0.379E+02   0.459E+00 0.000E+00 0.285E+00   -.140E-01 0.413E-12 -.148E+00
   0.243E+02 -.158E-11 -.822E+03   -.245E+02 0.187E-13 0.823E+03   0.207E+00 0.000E+00 -.959E+00   -.407E-01 0.223E-11 -.391E-01
   0.514E+01 -.867E+02 -.249E+03   -.519E+01 0.867E+02 0.248E+03   0.262E+00 0.371E-01 0.127E+01   0.330E-01 0.398E-01 -.104E+00
   0.514E+01 0.867E+02 -.249E+03   -.519E+01 -.867E+02 0.248E+03   0.262E+00 -.371E-01 0.127E+01   0.330E-01 -.398E-01 -.104E+00
   0.376E+02 -.116E-12 0.179E+03   -.359E+02 -.499E-12 -.183E+03   -.167E+01 0.000E+00 0.418E+01   -.114E-01 -.275E-12 -.146E+00
   0.451E+02 0.355E-11 0.631E+03   -.455E+02 -.157E-11 -.632E+03   0.342E+00 0.000E+00 0.611E+00   -.184E-01 0.596E-12 -.712E-01
   -.289E+02 -.601E+02 0.286E+03   0.285E+02 0.602E+02 -.287E+03   0.529E+00 0.143E-01 0.777E+00   -.116E-01 -.838E-01 -.136E+00
   -.289E+02 0.601E+02 0.286E+03   0.285E+02 -.602E+02 -.287E+03   0.529E+00 -.143E-01 0.777E+00   -.116E-01 0.838E-01 -.136E+00
   0.753E+01 -.148E+03 -.872E+03   -.663E+01 0.169E+03 0.910E+03   -.845E+00 -.211E+02 -.375E+02   0.207E-01 0.136E+00 -.113E+00
   0.753E+01 0.148E+03 -.872E+03   -.663E+01 -.169E+03 0.910E+03   -.845E+00 0.211E+02 -.375E+02   0.207E-01 -.136E+00 -.113E+00
   -.435E+02 0.278E+03 -.567E+03   0.479E+02 -.313E+03 0.585E+03   -.418E+01 0.355E+02 -.182E+02   -.917E-02 0.758E-01 -.947E-01
   -.435E+02 -.278E+03 -.567E+03   0.479E+02 0.313E+03 0.585E+03   -.418E+01 -.355E+02 -.182E+02   -.917E-02 -.758E-01 -.947E-01
   0.219E+03 0.605E+02 -.191E+03   -.256E+03 -.641E+02 0.174E+03   0.369E+02 0.369E+01 0.177E+02   -.134E-01 0.573E-01 -.109E+00
   0.219E+03 -.605E+02 -.191E+03   -.256E+03 0.641E+02 0.174E+03   0.369E+02 -.369E+01 0.177E+02   -.134E-01 -.573E-01 -.109E+00
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 -----------------------------------------------------------------------------------------------
   0.435E+02 0.931E-10 -.200E+03   -.810E-12 0.150E-12 -.116E-11   -.441E+02 0.000E+00 0.208E+03   0.533E+00 -.319E-11 -.801E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.33784      8.02780      1.45730        -0.019709      0.000000      0.041977
      4.50867      8.02780      5.46768        -0.035498      0.000000      0.032422
      5.30866     13.11681      4.18618         0.051029     -0.056531     -0.096570
      5.30866      2.93879      4.18618         0.051029      0.056531     -0.096570
      1.22047      0.00000      5.15902        -0.094692      0.000000     -0.172371
      2.49067      0.00000      0.08164        -0.045120      0.000000     -0.016609
      2.85034      5.56740      1.22914         0.034094     -0.019979     -0.029575
      2.85034     10.48820      1.22914         0.034094      0.019979     -0.029575
      9.50722     11.95608      2.93924        -0.139082     -0.017935     -0.248247
      9.50722      4.09952      2.93924        -0.139082      0.017935     -0.248247
      1.24026     11.92520      8.60455        -0.033829     -0.049129     -0.008365
      1.24026      4.13040      8.60455        -0.033829      0.049129     -0.008365
      7.69049      0.00000      8.89744        -0.145098      0.000000      0.203069
      3.22749      8.02780      9.17242        -0.106588      0.000000      0.217613
      5.52423     12.48446      8.10383        -0.022778      0.184458      0.012027
      5.52423      3.57114      8.10383        -0.022778     -0.184458      0.012027
      8.46359     13.30310      7.25760        -0.451056     -0.166939      0.246932
      8.46359      2.75250      7.25760        -0.451056      0.166939      0.246932
      3.51683     10.78238      7.62729        -0.181243      0.003337      0.138846
      3.51683      5.27322      7.62729        -0.181243     -0.003337      0.138846
      9.25043      5.45104      0.60724        -0.031155      0.330050      0.070352
      9.25043     10.60456      0.60724        -0.031155     -0.330050      0.070352
      4.63660      2.79822      0.93953         0.354079      0.010968     -0.185513
      4.63660     13.25738      0.93953         0.354079     -0.010968     -0.185513
      1.27369      8.02780      5.41954         0.006378      0.000000     -0.065122
      8.25519      8.02780     10.03181        -0.037780      0.000000     -0.191114
      3.42747     14.20038      6.77557         0.207930      0.042750      0.134544
      3.42747      1.85522      6.77557         0.207930     -0.042750      0.134544
      6.99842      0.00000      4.81282         0.073490      0.000000     -0.417676
      0.00989      0.00000      2.31679        -0.183766      0.000000     -0.286413
      5.45637      6.04712      3.53496         0.058962     -0.061090     -0.004359
      5.45637     10.00848      3.53496         0.058962      0.061090     -0.004359
      3.51953     11.60867      8.90300         0.078925      0.108155     -0.094241
      3.51953      4.44693      8.90300         0.078925     -0.108155     -0.094241
      8.93931     12.08893      8.01371         0.181368     -0.033989      0.071175
      8.93931      3.96667      8.01371         0.181368      0.033989      0.071175
      7.01688     13.09659      6.95192         0.051619      0.140200      0.058040
      7.01688      2.95901      6.95192         0.051619     -0.140200      0.058040
      8.55444     14.45541      8.28554        -0.003716     -0.139664     -0.313298
      8.55444      1.60019      8.28554        -0.003716      0.139664     -0.313298
      3.91657      9.38565      7.97536         0.113745      0.030451     -0.105795
      3.91657      6.66995      7.97536         0.113745     -0.030451     -0.105795
      2.12694     10.83860      7.11537         0.136307      0.033718     -0.126824
      2.12694      5.21700      7.11537         0.136307     -0.033718     -0.126824
      9.28748     13.60416      6.11673         0.030712      0.134996     -0.045259
      9.28748      2.45144      6.11673         0.030712     -0.134996     -0.045259
      4.55128     11.30445      6.71515        -0.049057      0.036104      0.041731
      4.55128      4.75115      6.71515        -0.049057     -0.036104      0.041731
      1.38258      8.02780      8.42940         0.129335      0.000000     -0.101898
      8.23776     10.94534      4.38004        -0.093149      0.009790      0.073460
      8.23776      5.11026      4.38004        -0.093149     -0.009790      0.073460
      1.49527     13.90974      8.97593         0.014960     -0.053420     -0.012092
      1.49527      2.14586      8.97593         0.014960      0.053420     -0.012092
      6.33358     10.74577      9.09620        -0.098577      0.118637     -0.138729
      6.33358      5.30983      9.09620        -0.098577     -0.118637     -0.138729
      1.47210     11.00936      4.07846         0.031648     -0.037768     -0.046893
      1.47210      5.04624      4.07846         0.031648      0.037768     -0.046893
      2.99230      8.02780      2.40969         0.051561      0.000000     -0.076106
      4.92902      4.14145      0.41083        -0.088391     -0.034651     -0.013103
      4.92902     11.91415      0.41083        -0.088391      0.034651     -0.013103
      9.45714      3.97387      0.86058         0.078142      0.028035     -0.110165
      9.45714     12.08173      0.86058         0.078142     -0.028035     -0.110165
      0.67571      5.99860     -0.29058         0.076809     -0.174824      0.041516
      0.67571     10.05700     -0.29058         0.076809      0.174824      0.041516
      7.89733      5.76552      0.13662        -0.049316     -0.104144     -0.055635
      7.89733     10.29008      0.13662        -0.049316      0.104144     -0.055635
      4.18673      1.88401     -0.12703        -0.075514      0.031791      0.181153
      4.18673     14.17159     -0.12703        -0.075514     -0.031791      0.181153
      5.82974      2.23710      1.65261        -0.028839     -0.018490      0.006020
      5.82974     13.81850      1.65261        -0.028839      0.018490      0.006020
      9.43483      6.03306      2.03183         0.081063     -0.028346     -0.042214
      9.43483     10.02254      2.03183         0.081063      0.028346     -0.042214
      3.55188      2.92191      2.01745         0.148812      0.060080      0.078375
      3.55188     13.13369      2.01745         0.148812     -0.060080      0.078375
      4.93004      8.02780     10.45083         0.058584      0.000000     -0.040121
      6.18666      0.00000     10.25051         0.108834      0.000000      0.016119
     -0.50709      0.00000     10.55937        -0.480868      0.000000     -0.687593
      1.31693      2.54822      3.01527        -0.177306      0.182610      0.265802
      1.31693     13.50738      3.01527        -0.177306     -0.182610      0.265802
      5.80357     13.47724      9.86188        -0.017938     -0.092478     -0.041376
      5.80357      2.57836      9.86188        -0.017938      0.092478     -0.041376
      0.75320     10.59035     10.08364         0.101213     -0.095475     -0.046590
      0.75320      5.46525     10.08364         0.101213      0.095475     -0.046590
      8.04193      2.61026      2.95920        -0.058545      0.364251      0.252674
      8.04193     13.44534      2.95920        -0.058545     -0.364251      0.252674
      5.76154      0.00000      7.65612         0.034406      0.000000      0.229329
      1.30469      8.02780      7.41054        -0.027107      0.000000     -0.059793
      0.48074      8.02780      8.81509        -0.229414      0.000000      0.075030
      7.31355     10.70755      4.05433         0.201921     -0.017022      0.026590
      7.31355      5.34805      4.05433         0.201921      0.017022      0.026590
      8.70255     10.08671      4.36845        -0.088141     -0.023688      0.011437
      8.70255      5.96889      4.36845        -0.088141      0.023688      0.011437
      2.18217     14.18472      8.27228        -0.072578     -0.013148      0.092444
      2.18217      1.87088      8.27228        -0.072578      0.013148      0.092444
      0.62029     14.32006      8.71884         0.097496     -0.047941      0.071221
      0.62029      1.73554      8.71884         0.097496      0.047941      0.071221
      7.26421     10.48885      8.94958         0.051604      0.089049     -0.062395
      7.26421      5.56675      8.94958         0.051604     -0.089049     -0.062395
      5.80974      9.92512      8.97717         0.032010      0.203035      0.014073
      5.80974      6.13048      8.97717         0.032010     -0.203035      0.014073
      1.40072     10.09185      4.43416        -0.004119      0.065505      0.016749
      1.40072      5.96375      4.43416        -0.004119     -0.065505      0.016749
      1.83761     11.55456      4.79422         0.040262     -0.000288      0.074541
      1.83761      4.50104      4.79422         0.040262      0.000288      0.074541
      2.37509      8.02780      3.16469        -0.054412      0.000000      0.057689
      3.90060      8.02780      2.77542        -0.043875      0.000000      0.033434
      4.73659      8.02780     11.40947         0.029664      0.000000     -0.004412
      5.92911      8.02780     10.35728        -0.083698      0.000000     -0.010251
      5.44814      0.00000      8.58679        -0.228753      0.000000      0.322599
     -0.78049      0.00000     11.47777        -0.134531      0.000000      0.581184
      5.40153      0.00000     10.82294         0.241050      0.000000     -0.045422
      0.45576      0.00000     10.51777         0.433826      0.000000     -0.002115
      2.19104      2.66881      2.47778        -0.089079      0.013494      0.168764
      2.19104     13.38679      2.47778        -0.089079     -0.013494      0.168764
      0.87996      1.74366      2.63920         0.159592      0.046848      0.019642
      0.87996     14.31194      2.63920         0.159592     -0.046848      0.019642
      5.80563     12.94903     10.67943         0.046578      0.077648     -0.161655
      5.80563      3.10657     10.67943         0.046578     -0.077648     -0.161655
      6.03310     14.44151     10.07291        -0.127214     -0.143504     -0.028447
      6.03310      1.61409     10.07291        -0.127214      0.143504     -0.028447
      0.02196      9.92480      9.96026         0.137207      0.094283      0.135721
      0.02196      6.13080      9.96026         0.137207     -0.094283      0.135721
      1.48951     10.07874     10.49916        -0.190384      0.075100     -0.014754
      1.48951      5.97686     10.49916        -0.190384     -0.075100     -0.014754
      8.44759      1.73918      2.77063         0.020219     -0.268650     -0.020216
      8.44759     14.31642      2.77063         0.020219      0.268650     -0.020216
      7.31022      2.65639      2.27588        -0.210427      0.015265     -0.201160
      7.31022     13.39921      2.27588        -0.210427     -0.015265     -0.201160
      6.56617      0.00000      6.01818         0.001986      0.000000      0.305052
      4.89785      0.00000      7.15565         0.308047      0.000000     -0.039217
 -----------------------------------------------------------------------------------
    total drift:                               -0.013690      0.000000      0.044864


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.6965958208 eV

  energy  without entropy=     -668.6476552163  energy(sigma->0) =     -668.67212552
 
 d Force = 0.7396812E-01[ 0.595E-01, 0.885E-01]  d Energy = 0.7513841E-01-0.117E-02
 d Force =-0.1466371E+02[-0.143E+02,-0.151E+02]  d Ewald  =-0.1466308E+02-0.636E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.075138  1 .order   -0.073968   -0.088477   -0.059460
  (g-gl).g = 0.541E+00      g.g   = 0.572E+00  gl.gl    = 0.372E+00
 g(Force)  = 0.572E+00   g(Stress)= 0.000E+00 ortho     =-0.102E-01
 gamma     =   1.45467
 trial     =   0.15886
 opt step  =   0.48437  (harmonic =   0.48437) maximal distance =0.08582678
 next E    =  -668.756345   (d E  =  -0.13489)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2458787E+00  (-0.1488575E+02)
 number of electron     559.9999896 magnetization 
 augmentation part       34.6871488 magnetization 

  free energy =  -0.660211781210E+03  energy without entropy=  -0.660168564486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5492289E+00  (-0.6345666E+00)
 number of electron     559.9999894 magnetization 
 augmentation part       34.3797440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3287
  0.3287

  free energy =  -0.660761010103E+03  energy without entropy=  -0.660712303387E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1110750E+00  (-0.7794781E+00)
 number of electron     559.9999896 magnetization 
 augmentation part       34.7577310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5293
  0.8594  0.1992

  free energy =  -0.660649935126E+03  energy without entropy=  -0.660616421516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3554066E-01  (-0.4890426E-01)
 number of electron     559.9999899 magnetization 
 augmentation part       34.5831769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4185
  0.8431  0.2063  0.2063

  free energy =  -0.660614394466E+03  energy without entropy=  -0.660568977772E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3797035E-01  (-0.3057601E-01)
 number of electron     559.9999896 magnetization 
 augmentation part       34.7427931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7016
  1.4336  1.0318  0.2206  0.1206

  free energy =  -0.660576424111E+03  energy without entropy=  -0.660549029672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4404179E-01  (-0.4507500E-01)
 number of electron     559.9999895 magnetization 
 augmentation part       34.5795272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  1.7636  1.0719  0.6275  0.2280  0.1203

  free energy =  -0.660532382320E+03  energy without entropy=  -0.660486999231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.8209527E-02  (-0.8561237E-02)
 number of electron     559.9999896 magnetization 
 augmentation part       34.6151341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  2.0851  0.8491  0.7796  0.7796  0.2279  0.1206

  free energy =  -0.660524172793E+03  energy without entropy=  -0.660474671633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1383985E-02  (-0.3285130E-02)
 number of electron     559.9999896 magnetization 
 augmentation part       34.6136338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8372
  2.1740  0.9725  0.9725  0.9147  0.4777  0.2286  0.1206

  free energy =  -0.660525556778E+03  energy without entropy=  -0.660477230449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.1693580E-02  (-0.3217682E-02)
 number of electron     559.9999896 magnetization 
 augmentation part       34.6354634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9190
  2.3396  1.1945  1.1945  0.9110  0.9110  0.2286  0.1206  0.4522

  free energy =  -0.660523863198E+03  energy without entropy=  -0.660475427006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.7955230E-04  (-0.2923776E-03)
 number of electron     559.9999896 magnetization 
 augmentation part       34.6354634 magnetization 

  free energy =  -0.660523783646E+03  energy without entropy=  -0.660474906904E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3884       2 -39.1269       3 -38.5685       4 -38.5685       5 -39.5704
       6 -37.9982       7 -37.2857       8 -37.2857       9 -41.7501      10 -41.7501
      11 -44.7421      12 -44.7421      13 -44.9818      14 -44.8618      15 -44.8948
      16 -44.8948      17 -99.6497      18 -99.6497      19-100.2141      20-100.2141
      21 -96.0805      22 -96.0805      23 -96.1427      24 -96.1427      25 -97.1299
      26 -98.3605      27 -97.7590      28 -97.7590      29 -98.8262      30 -96.6642
      31 -95.9501      32 -95.9501      33 -79.8033      34 -79.8033      35 -79.3367
      36 -79.3367      37 -79.4741      38 -79.4741      39 -79.5476      40 -79.5476
      41 -80.0465      42 -80.0465      43 -79.7761      44 -79.7761      45 -78.7214
      46 -78.7214      47 -79.6822      48 -79.6822      49 -79.9824      50 -78.0512
      51 -78.0512      52 -80.0400      53 -80.0400      54 -80.6718      55 -80.6718
      56 -78.7078      57 -78.7078      58 -77.8881      59 -75.6308      60 -75.6308
      61 -75.9696      62 -75.9696      63 -75.7205      64 -75.7205      65 -75.7022
      66 -75.7022      67 -75.7841      68 -75.7841      69 -75.9588      70 -75.9588
      71 -75.8461      72 -75.8461      73 -75.9906      74 -75.9906      75 -81.2091
      76 -79.6071      77 -81.1974      78 -77.3570      79 -77.3570      80 -80.7250
      81 -80.7250      82 -80.9301      83 -80.9301      84 -77.5386      85 -77.5386
      86 -80.1602      87 -42.5201      88 -43.6715      89 -41.1122      90 -41.1122
      91 -42.0262      92 -42.0262      93 -42.9241      94 -42.9241      95 -43.4137
      96 -43.4137      97 -44.2385      98 -44.2385      99 -44.3680     100 -44.3680
     101 -42.1631     102 -42.1631     103 -42.6403     104 -42.6403     105 -41.8068
     106 -41.7925     107 -44.8596     108 -44.2595     109 -43.9300     110 -45.0939
     111 -44.3113     112 -45.0251     113 -40.0539     114 -40.0539     115 -41.1453
     116 -41.1453     117 -44.6885     118 -44.6885     119 -43.6586     120 -43.6586
     121 -44.0328     122 -44.0328     123 -44.4549     124 -44.4549     125 -41.3385
     126 -41.3385     127 -40.5003     128 -40.5003     129 -42.4892     130 -43.4081
 
 
 
 E-fermi :  -1.9902     XC(G=0):  -4.1956     alpha+bet : -3.1975

 Fermi energy:        -1.9902389806

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.2637      2.00000
      2     -31.8626      2.00000
      3     -31.2841      2.00000
      4     -31.2841      2.00000
      5     -30.7137      2.00000
      6     -30.1048      2.00000
      7     -30.0173      2.00000
      8     -30.0160      2.00000
      9     -28.7389      2.00000
     10     -28.7294      2.00000
     11     -27.9680      2.00000
     12     -27.9637      2.00000
     13     -25.8588      2.00000
     14     -25.6884      2.00000
     15     -25.4261      2.00000
     16     -25.4158      2.00000
     17     -25.3858      2.00000
     18     -25.3407      2.00000
     19     -25.2726      2.00000
     20     -25.2178      2.00000
     21     -24.8744      2.00000
     22     -24.7394      2.00000
     23     -24.7079      2.00000
     24     -24.6306      2.00000
     25     -24.6247      2.00000
     26     -24.5976      2.00000
     27     -24.5424      2.00000
     28     -24.5410      2.00000
     29     -24.5064      2.00000
     30     -24.5061      2.00000
     31     -24.5024      2.00000
     32     -24.4460      2.00000
     33     -24.2029      2.00000
     34     -24.2023      2.00000
     35     -23.9951      2.00000
     36     -23.9933      2.00000
     37     -23.7698      2.00000
     38     -23.7573      2.00000
     39     -23.6530      2.00000
     40     -23.6288      2.00000
     41     -23.5419      2.00000
     42     -23.3836      2.00000
     43     -23.3819      2.00000
     44     -22.6873      2.00000
     45     -22.6870      2.00000
     46     -22.6003      2.00000
     47     -22.2777      2.00000
     48     -22.2674      2.00000
     49     -21.9930      2.00000
     50     -21.9853      2.00000
     51     -20.6030      2.00000
     52     -20.6030      2.00000
     53     -20.4576      2.00000
     54     -20.4568      2.00000
     55     -20.3698      2.00000
     56     -20.3672      2.00000
     57     -20.3504      2.00000
     58     -20.3497      2.00000
     59     -20.1137      2.00000
     60     -20.1126      2.00000
     61     -19.9858      2.00000
     62     -19.9813      2.00000
     63     -19.0011      2.00000
     64     -17.8078      2.00000
     65     -17.3863      2.00000
     66     -17.2911      2.00000
     67     -16.6822      2.00000
     68     -16.4289      2.00000
     69     -15.7988      2.00000
     70     -15.7894      2.00000
     71     -15.7402      2.00000
     72     -15.7059      2.00000
     73     -15.6580      2.00000
     74     -15.4244      2.00000
     75     -15.1491      2.00000
     76     -15.1408      2.00000
     77     -14.8059      2.00000
     78     -14.8030      2.00000
     79     -14.7662      2.00000
     80     -14.7633      2.00000
     81     -14.7391      2.00000
     82     -14.7351      2.00000
     83     -14.4113      2.00000
     84     -14.2983      2.00000
     85     -14.1807      2.00000
     86     -14.1717      2.00000
     87     -14.1170      2.00000
     88     -14.1126      2.00000
     89     -13.9364      2.00000
     90     -13.8163      2.00000
     91     -13.6530      2.00000
     92     -13.6204      2.00000
     93     -13.6182      2.00000
     94     -13.6132      2.00000
     95     -13.6092      2.00000
     96     -13.6046      2.00000
     97     -13.5534      2.00000
     98     -13.5310      2.00000
     99     -13.5219      2.00000
    100     -13.4595      2.00000
    101     -13.4571      2.00000
    102     -13.3823      2.00000
    103     -13.1964      2.00000
    104     -13.1529      2.00000
    105     -13.1156      2.00000
    106     -13.1017      2.00000
    107     -12.8309      2.00000
    108     -12.5390      2.00000
    109     -12.5304      2.00000
    110     -12.4962      2.00000
    111     -12.1331      2.00000
    112     -11.9759      2.00000
    113     -11.7734      2.00000
    114     -11.7215      2.00000
    115     -11.6943      2.00000
    116     -11.5863      2.00000
    117     -11.4930      2.00000
    118     -11.4571      2.00000
    119     -11.3998      2.00000
    120     -11.3940      2.00000
    121     -11.3211      2.00000
    122     -11.2604      2.00000
    123     -11.1850      2.00000
    124     -11.1199      2.00000
    125     -11.0022      2.00000
    126     -10.7302      2.00000
    127     -10.7036      2.00000
    128     -10.6257      2.00000
    129     -10.5491      2.00000
    130     -10.5306      2.00000
    131     -10.5196      2.00000
    132     -10.4798      2.00000
    133     -10.4441      2.00000
    134     -10.3752      2.00000
    135     -10.3690      2.00000
    136     -10.3671      2.00000
    137     -10.3187      2.00000
    138      -9.9701      2.00000
    139      -9.9551      2.00000
    140      -9.9420      2.00000
    141      -9.9234      2.00000
    142      -9.9000      2.00000
    143      -9.8667      2.00000
    144      -9.8166      2.00000
    145      -9.5705      2.00000
    146      -9.5456      2.00000
    147      -9.4966      2.00000
    148      -9.3343      2.00000
    149      -9.2223      2.00000
    150      -9.2213      2.00000
    151      -8.9433      2.00000
    152      -8.8245      2.00000
    153      -8.7787      2.00000
    154      -8.6130      2.00000
    155      -8.5917      2.00000
    156      -8.4609      2.00000
    157      -8.4534      2.00000
    158      -8.4028      2.00000
    159      -8.3668      2.00000
    160      -8.2665      2.00000
    161      -8.2556      2.00000
    162      -8.1614      2.00000
    163      -8.1234      2.00000
    164      -8.0581      2.00000
    165      -8.0269      2.00000
    166      -7.9985      2.00000
    167      -7.9695      2.00000
    168      -7.9492      2.00000
    169      -7.9007      2.00000
    170      -7.8710      2.00000
    171      -7.8430      2.00000
    172      -7.8347      2.00000
    173      -7.7872      2.00000
    174      -7.7461      2.00000
    175      -7.7406      2.00000
    176      -7.7164      2.00000
    177      -7.6638      2.00000
    178      -7.6410      2.00000
    179      -7.5719      2.00000
    180      -7.5513      2.00000
    181      -7.4748      2.00000
    182      -7.4392      2.00000
    183      -7.4364      2.00000
    184      -7.3839      2.00000
    185      -7.3693      2.00000
    186      -7.3541      2.00000
    187      -7.3490      2.00000
    188      -7.3245      2.00000
    189      -7.3135      2.00000
    190      -7.2185      2.00000
    191      -7.2048      2.00000
    192      -7.1926      2.00000
    193      -7.1673      2.00000
    194      -7.1424      2.00000
    195      -7.1373      2.00000
    196      -7.0398      2.00000
    197      -6.9558      2.00000
    198      -6.8407      2.00000
    199      -6.8319      2.00000
    200      -6.7897      2.00000
    201      -6.7689      2.00000
    202      -6.7607      2.00000
    203      -6.5735      2.00000
    204      -6.5420      2.00000
    205      -6.5149      2.00000
    206      -6.4823      2.00000
    207      -6.3946      2.00000
    208      -6.3586      2.00000
    209      -6.2804      2.00000
    210      -6.2798      2.00000
    211      -6.2680      2.00000
    212      -6.1053      2.00000
    213      -6.0883      2.00000
    214      -6.0239      2.00000
    215      -5.9818      2.00000
    216      -5.8882      2.00000
    217      -5.8070      2.00000
    218      -5.7616      2.00000
    219      -5.7028      2.00000
    220      -5.6938      2.00000
    221      -5.6883      2.00000
    222      -5.6667      2.00000
    223      -5.6033      2.00000
    224      -5.5158      2.00000
    225      -5.5107      2.00000
    226      -5.4687      2.00000
    227      -5.4656      2.00000
    228      -5.4397      2.00000
    229      -5.4228      2.00000
    230      -5.3795      2.00000
    231      -5.1343      2.00000
    232      -5.0855      2.00000
    233      -5.0368      2.00000
    234      -4.9502      2.00000
    235      -4.8978      2.00000
    236      -4.8488      2.00000
    237      -4.7788      2.00000
    238      -4.7723      2.00000
    239      -4.7297      2.00000
    240      -4.6998      2.00000
    241      -4.6727      2.00000
    242      -4.5114      2.00000
    243      -4.4706      2.00000
    244      -4.4382      2.00000
    245      -4.3927      2.00000
    246      -4.3917      2.00000
    247      -4.3720      2.00000
    248      -4.2749      2.00000
    249      -4.2480      2.00000
    250      -4.2291      2.00000
    251      -4.2165      2.00000
    252      -4.1633      2.00000
    253      -4.1039      2.00000
    254      -4.0589      2.00000
    255      -4.0446      2.00000
    256      -4.0269      2.00000
    257      -4.0047      2.00000
    258      -3.9831      2.00000
    259      -3.9316      2.00000
    260      -3.8934      2.00000
    261      -3.8757      2.00000
    262      -3.8170      2.00000
    263      -3.7499      2.00000
    264      -3.7395      2.00000
    265      -3.7152      2.00000
    266      -3.6454      2.00000
    267      -3.5957      2.00000
    268      -3.5122      2.00000
    269      -2.4513      2.00000
    270      -2.4015      2.00000
    271      -2.3572      2.00000
    272      -2.3365      2.00000
    273      -2.2314      2.00000
    274      -2.2162      2.00000
    275      -2.1309      1.99993
    276      -2.1166      1.99965
    277      -2.0898      1.99512
    278      -2.0627      1.95952
    279      -2.0406      1.84573
    280      -2.0129      1.47781
    281      -2.0125      1.47172
    282      -0.9235      0.00000
    283      -0.3197      0.00000
    284       0.0515      0.00000
    285       0.3430      0.00000
    286       0.4748      0.00000
    287       0.4851      0.00000
    288       0.7562      0.00000
    289       0.9753      0.00000
    290       1.1332      0.00000
    291       1.1436      0.00000
    292       1.5089      0.00000
    293       1.5480      0.00000
    294       1.5938      0.00000
    295       1.7872      0.00000
    296       1.9258      0.00000
    297       1.9456      0.00000
    298       2.0052      0.00000
    299       2.1183      0.00000
    300       2.1690      0.00000
    301       2.2078      0.00000
    302       2.2869      0.00000
    303       2.3454      0.00000
    304       2.3738      0.00000
    305       2.3986      0.00000
    306       2.5405      0.00000
    307       2.5679      0.00000
    308       2.5981      0.00000
    309       2.6238      0.00000
    310       2.6446      0.00000
    311       2.7333      0.00000
    312       2.7553      0.00000
    313       2.8430      0.00000
    314       2.8643      0.00000
    315       2.9311      0.00000
    316       2.9614      0.00000
    317       3.0057      0.00000
    318       3.0751      0.00000
    319       3.1125      0.00000
    320       3.1160      0.00000
    321       3.1508      0.00000
    322       3.2165      0.00000
    323       3.2544      0.00000
    324       3.2586      0.00000
    325       3.3551      0.00000
    326       3.3604      0.00000
    327       3.4004      0.00000
    328       3.4312      0.00000
    329       3.4496      0.00000
    330       3.5585      0.00000
    331       3.5950      0.00000
    332       3.6138      0.00000
    333       3.6478      0.00000
    334       3.6775      0.00000
    335       3.6808      0.00000
    336       3.7360      0.00000
    337       3.7434      0.00000
    338       3.7853      0.00000
    339       3.8200      0.00000
    340       3.8532      0.00000
    341       3.8651      0.00000
    342       3.8992      0.00000
    343       3.9491      0.00000
    344       3.9574      0.00000
    345       3.9646      0.00000
    346       4.0344      0.00000
    347       4.0682      0.00000
    348       4.1021      0.00000
    349       4.1188      0.00000
    350       4.1584      0.00000
    351       4.1867      0.00000
    352       4.2681      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.2637      2.00000
      2     -31.8626      2.00000
      3     -31.2841      2.00000
      4     -31.2841      2.00000
      5     -30.7137      2.00000
      6     -30.1048      2.00000
      7     -30.0173      2.00000
      8     -30.0160      2.00000
      9     -28.7389      2.00000
     10     -28.7294      2.00000
     11     -27.9681      2.00000
     12     -27.9638      2.00000
     13     -25.8588      2.00000
     14     -25.6884      2.00000
     15     -25.4268      2.00000
     16     -25.4164      2.00000
     17     -25.3854      2.00000
     18     -25.3401      2.00000
     19     -25.2722      2.00000
     20     -25.2177      2.00000
     21     -24.8743      2.00000
     22     -24.7389      2.00000
     23     -24.7062      2.00000
     24     -24.6324      2.00000
     25     -24.6270      2.00000
     26     -24.5960      2.00000
     27     -24.5426      2.00000
     28     -24.5411      2.00000
     29     -24.5060      2.00000
     30     -24.5057      2.00000
     31     -24.5010      2.00000
     32     -24.4458      2.00000
     33     -24.2036      2.00000
     34     -24.2030      2.00000
     35     -23.9950      2.00000
     36     -23.9931      2.00000
     37     -23.7698      2.00000
     38     -23.7573      2.00000
     39     -23.6529      2.00000
     40     -23.6288      2.00000
     41     -23.5420      2.00000
     42     -23.3836      2.00000
     43     -23.3820      2.00000
     44     -22.6874      2.00000
     45     -22.6870      2.00000
     46     -22.6003      2.00000
     47     -22.2900      2.00000
     48     -22.2793      2.00000
     49     -21.9778      2.00000
     50     -21.9707      2.00000
     51     -20.6030      2.00000
     52     -20.6030      2.00000
     53     -20.4563      2.00000
     54     -20.4554      2.00000
     55     -20.3655      2.00000
     56     -20.3619      2.00000
     57     -20.3554      2.00000
     58     -20.3551      2.00000
     59     -20.1189      2.00000
     60     -20.1173      2.00000
     61     -19.9858      2.00000
     62     -19.9813      2.00000
     63     -19.0012      2.00000
     64     -17.8076      2.00000
     65     -17.3868      2.00000
     66     -17.2913      2.00000
     67     -16.6821      2.00000
     68     -16.4280      2.00000
     69     -15.7991      2.00000
     70     -15.7892      2.00000
     71     -15.7401      2.00000
     72     -15.7064      2.00000
     73     -15.6582      2.00000
     74     -15.4246      2.00000
     75     -15.1484      2.00000
     76     -15.1407      2.00000
     77     -14.8057      2.00000
     78     -14.8032      2.00000
     79     -14.7645      2.00000
     80     -14.7618      2.00000
     81     -14.7391      2.00000
     82     -14.7349      2.00000
     83     -14.4027      2.00000
     84     -14.2983      2.00000
     85     -14.1807      2.00000
     86     -14.1720      2.00000
     87     -14.1247      2.00000
     88     -14.0814      2.00000
     89     -13.9650      2.00000
     90     -13.8172      2.00000
     91     -13.6547      2.00000
     92     -13.6225      2.00000
     93     -13.6216      2.00000
     94     -13.6188      2.00000
     95     -13.6077      2.00000
     96     -13.6046      2.00000
     97     -13.5482      2.00000
     98     -13.5358      2.00000
     99     -13.5214      2.00000
    100     -13.4592      2.00000
    101     -13.4576      2.00000
    102     -13.3800      2.00000
    103     -13.2199      2.00000
    104     -13.1656      2.00000
    105     -13.0884      2.00000
    106     -13.0731      2.00000
    107     -12.8214      2.00000
    108     -12.5498      2.00000
    109     -12.5454      2.00000
    110     -12.5011      2.00000
    111     -12.1304      2.00000
    112     -11.9879      2.00000
    113     -11.7710      2.00000
    114     -11.7420      2.00000
    115     -11.7279      2.00000
    116     -11.6384      2.00000
    117     -11.4818      2.00000
    118     -11.4642      2.00000
    119     -11.3460      2.00000
    120     -11.3310      2.00000
    121     -11.2969      2.00000
    122     -11.2630      2.00000
    123     -11.1833      2.00000
    124     -10.9297      2.00000
    125     -10.8671      2.00000
    126     -10.7266      2.00000
    127     -10.7050      2.00000
    128     -10.6180      2.00000
    129     -10.5736      2.00000
    130     -10.5540      2.00000
    131     -10.5318      2.00000
    132     -10.4725      2.00000
    133     -10.4709      2.00000
    134     -10.4126      2.00000
    135     -10.3824      2.00000
    136     -10.3637      2.00000
    137     -10.3590      2.00000
    138     -10.3253      2.00000
    139     -10.2124      2.00000
    140      -9.9624      2.00000
    141      -9.9470      2.00000
    142      -9.9354      2.00000
    143      -9.9169      2.00000
    144      -9.8142      2.00000
    145      -9.5370      2.00000
    146      -9.4924      2.00000
    147      -9.1931      2.00000
    148      -9.1755      2.00000
    149      -9.1700      2.00000
    150      -9.1009      2.00000
    151      -8.9216      2.00000
    152      -8.8637      2.00000
    153      -8.8219      2.00000
    154      -8.5852      2.00000
    155      -8.5088      2.00000
    156      -8.5003      2.00000
    157      -8.4829      2.00000
    158      -8.4296      2.00000
    159      -8.4184      2.00000
    160      -8.2996      2.00000
    161      -8.2701      2.00000
    162      -8.2071      2.00000
    163      -8.1324      2.00000
    164      -8.0965      2.00000
    165      -8.0846      2.00000
    166      -8.0017      2.00000
    167      -7.9569      2.00000
    168      -7.9228      2.00000
    169      -7.8932      2.00000
    170      -7.8927      2.00000
    171      -7.7958      2.00000
    172      -7.7539      2.00000
    173      -7.7377      2.00000
    174      -7.7367      2.00000
    175      -7.7233      2.00000
    176      -7.7003      2.00000
    177      -7.6751      2.00000
    178      -7.6598      2.00000
    179      -7.6174      2.00000
    180      -7.4984      2.00000
    181      -7.4925      2.00000
    182      -7.4744      2.00000
    183      -7.4156      2.00000
    184      -7.3953      2.00000
    185      -7.3716      2.00000
    186      -7.3581      2.00000
    187      -7.3497      2.00000
    188      -7.3312      2.00000
    189      -7.3231      2.00000
    190      -7.2182      2.00000
    191      -7.1978      2.00000
    192      -7.1769      2.00000
    193      -7.1762      2.00000
    194      -7.1619      2.00000
    195      -7.1538      2.00000
    196      -7.0541      2.00000
    197      -6.9408      2.00000
    198      -6.8478      2.00000
    199      -6.8304      2.00000
    200      -6.8172      2.00000
    201      -6.7538      2.00000
    202      -6.7413      2.00000
    203      -6.5571      2.00000
    204      -6.5362      2.00000
    205      -6.5094      2.00000
    206      -6.4582      2.00000
    207      -6.4004      2.00000
    208      -6.3747      2.00000
    209      -6.2910      2.00000
    210      -6.2875      2.00000
    211      -6.2546      2.00000
    212      -6.1080      2.00000
    213      -6.0815      2.00000
    214      -6.0261      2.00000
    215      -5.9843      2.00000
    216      -5.8845      2.00000
    217      -5.8071      2.00000
    218      -5.7520      2.00000
    219      -5.6760      2.00000
    220      -5.6700      2.00000
    221      -5.6578      2.00000
    222      -5.6534      2.00000
    223      -5.6193      2.00000
    224      -5.5294      2.00000
    225      -5.5063      2.00000
    226      -5.4792      2.00000
    227      -5.4652      2.00000
    228      -5.4545      2.00000
    229      -5.4377      2.00000
    230      -5.3829      2.00000
    231      -5.1229      2.00000
    232      -5.0766      2.00000
    233      -5.0340      2.00000
    234      -4.9505      2.00000
    235      -4.9322      2.00000
    236      -4.8482      2.00000
    237      -4.7943      2.00000
    238      -4.7841      2.00000
    239      -4.7712      2.00000
    240      -4.7292      2.00000
    241      -4.7203      2.00000
    242      -4.4775      2.00000
    243      -4.4549      2.00000
    244      -4.4231      2.00000
    245      -4.3942      2.00000
    246      -4.3905      2.00000
    247      -4.3444      2.00000
    248      -4.2889      2.00000
    249      -4.2520      2.00000
    250      -4.2334      2.00000
    251      -4.2294      2.00000
    252      -4.1650      2.00000
    253      -4.0840      2.00000
    254      -4.0757      2.00000
    255      -4.0449      2.00000
    256      -4.0053      2.00000
    257      -3.9876      2.00000
    258      -3.9691      2.00000
    259      -3.9368      2.00000
    260      -3.9355      2.00000
    261      -3.9053      2.00000
    262      -3.8435      2.00000
    263      -3.7458      2.00000
    264      -3.7457      2.00000
    265      -3.7325      2.00000
    266      -3.6411      2.00000
    267      -3.5935      2.00000
    268      -3.5164      2.00000
    269      -2.4537      2.00000
    270      -2.4037      2.00000
    271      -2.3546      2.00000
    272      -2.3344      2.00000
    273      -2.2115      2.00000
    274      -2.1991      2.00000
    275      -2.1413      1.99998
    276      -2.1235      1.99984
    277      -2.0974      1.99757
    278      -2.0692      1.97442
    279      -2.0384      1.82682
    280      -2.0115      1.45183
    281      -1.8480      0.00006
    282      -0.7116      0.00000
    283      -0.2766      0.00000
    284      -0.2203      0.00000
    285      -0.1379      0.00000
    286       0.2331      0.00000
    287       0.7976      0.00000
    288       0.9516      0.00000
    289       1.1080      0.00000
    290       1.2498      0.00000
    291       1.3135      0.00000
    292       1.3812      0.00000
    293       1.4763      0.00000
    294       1.5027      0.00000
    295       1.7751      0.00000
    296       1.9144      0.00000
    297       2.0211      0.00000
    298       2.0373      0.00000
    299       2.0877      0.00000
    300       2.1574      0.00000
    301       2.1834      0.00000
    302       2.3003      0.00000
    303       2.3976      0.00000
    304       2.4238      0.00000
    305       2.5034      0.00000
    306       2.5535      0.00000
    307       2.6454      0.00000
    308       2.6913      0.00000
    309       2.7161      0.00000
    310       2.7190      0.00000
    311       2.7858      0.00000
    312       2.8037      0.00000
    313       2.8607      0.00000
    314       2.8699      0.00000
    315       2.9592      0.00000
    316       2.9619      0.00000
    317       3.0298      0.00000
    318       3.0608      0.00000
    319       3.0969      0.00000
    320       3.1332      0.00000
    321       3.1659      0.00000
    322       3.2060      0.00000
    323       3.2408      0.00000
    324       3.2562      0.00000
    325       3.3046      0.00000
    326       3.3523      0.00000
    327       3.4130      0.00000
    328       3.4517      0.00000
    329       3.4545      0.00000
    330       3.4704      0.00000
    331       3.4766      0.00000
    332       3.5376      0.00000
    333       3.5551      0.00000
    334       3.6109      0.00000
    335       3.6665      0.00000
    336       3.6864      0.00000
    337       3.7280      0.00000
    338       3.7286      0.00000
    339       3.7785      0.00000
    340       3.8080      0.00000
    341       3.8650      0.00000
    342       3.9018      0.00000
    343       3.9158      0.00000
    344       3.9394      0.00000
    345       3.9715      0.00000
    346       3.9859      0.00000
    347       4.0239      0.00000
    348       4.0328      0.00000
    349       4.0994      0.00000
    350       4.1129      0.00000
    351       4.1712      0.00000
    352       4.2509      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.304  -0.000  -0.002   0.003  -0.000  -0.002   0.002
 -0.304  -1.859  -0.000  -0.004   0.005  -0.000  -0.004   0.004
 -0.000  -0.000 -17.273   0.000  -0.000 -17.008   0.000  -0.000
 -0.002  -0.004   0.000 -17.291  -0.003   0.000 -17.026  -0.003
  0.003   0.005  -0.000  -0.003 -17.292  -0.000  -0.003 -17.027
 -0.000  -0.000 -17.008   0.000  -0.000 -16.740   0.000  -0.000
 -0.002  -0.004   0.000 -17.026  -0.003   0.000 -16.757  -0.003
  0.002   0.004  -0.000  -0.003 -17.027  -0.000  -0.003 -16.758
 -0.000  -0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.003  -0.000  -0.000  -0.003  -0.000  -0.000
 -0.004  -0.001   0.000  -0.004  -0.002   0.000  -0.004  -0.002
 -0.002  -0.001  -0.000   0.004  -0.003  -0.000   0.003  -0.002
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.058   0.068   0.000   0.059  -0.069   0.000   0.000   0.003   0.002   0.005
 -0.006   0.203   0.000   0.134  -0.202   0.000  -0.101   0.159   0.000   0.000  -0.010  -0.010  -0.019
  0.000   0.000   4.112   0.000   0.000  -1.978   0.000   0.000  -0.072   0.085   0.000   0.000   0.000
 -0.058   0.134   0.000   2.730  -0.302   0.000  -0.804   0.264   0.000   0.000   0.009  -0.022  -0.052
  0.068  -0.202   0.000  -0.302   2.588   0.000   0.264  -0.678   0.000   0.000   0.029  -0.015  -0.002
  0.000   0.000  -1.978   0.000   0.000   1.860   0.000   0.000   0.059  -0.070   0.000   0.000   0.000
  0.059  -0.101   0.000  -0.804   0.264   0.000   0.887  -0.227   0.000   0.000  -0.001   0.015   0.046
 -0.069   0.159   0.000   0.264  -0.678   0.000  -0.227   0.776   0.000   0.000  -0.022   0.017  -0.005
  0.000   0.000  -0.072   0.000   0.000   0.059   0.000   0.000   0.007  -0.003   0.000   0.000   0.000
  0.000   0.000   0.085   0.000   0.000  -0.070   0.000   0.000  -0.003   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.009   0.029   0.000  -0.001  -0.022   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.010   0.000  -0.022  -0.015   0.000   0.015   0.017   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.019   0.000  -0.052  -0.002   0.000   0.046  -0.005   0.000   0.000   0.001   0.001   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196440
  Edisp (eV):   -8.23598

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89324.73968 88306.15271************     0.00000    -0.00000    89.38314
  Hartree 98404.21504 98008.79964-86566.30089    -0.00000    -0.00000   104.55524
  E(xc)   -2500.25497 -2504.18616 -2505.51401     0.00000     0.00000    -0.01551
  Local  ************************178920.38521     0.00000    -0.00000  -191.41803
  n-local  -663.17961  -676.84071  -683.56375    -0.00001    -0.00000    -2.43842
  augment   149.10198   159.82044   162.84171     0.00000     0.00000    -1.57057
  Kinetic 10086.00872 10284.84014 10302.51492     0.00001    -0.00001     1.46407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.20614    -8.95285    -7.05355     0.00000    -0.00000     0.31527
  -------------------------------------------------------------------------------------
  Total     -10.09471     3.14907    -7.88404     0.00000     0.00000     0.27517
  in kB      -4.38961     1.36935    -3.42832     0.00000     0.00000     0.11966
  external pressure =       -2.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.183E+03 -.142E-12 0.774E+03   -.181E+03 0.350E-13 -.776E+03   -.176E+01 0.000E+00 0.143E+01   -.173E-01 0.142E-11 -.337E-02
   -.149E+03 -.241E-11 -.236E+02   0.150E+03 -.489E-13 0.207E+02   -.593E+00 0.000E+00 0.286E+01   -.107E-01 0.416E-12 -.326E-01
   0.356E+02 -.543E+02 0.137E+03   -.357E+02 0.536E+02 -.141E+03   0.282E-01 0.566E+00 0.353E+01   0.308E-02 0.458E-01 -.434E-01
   0.356E+02 0.543E+02 0.137E+03   -.357E+02 -.536E+02 -.141E+03   0.282E-01 -.566E+00 0.353E+01   0.308E-02 -.458E-01 -.434E-01
   -.107E+03 -.142E-11 0.141E+02   0.106E+03 0.107E-13 -.158E+02   0.496E+00 0.000E+00 0.152E+01   0.269E-01 -.481E-12 -.982E-02
   0.164E+03 -.184E-12 0.113E+04   -.161E+03 -.320E-13 -.113E+04   -.383E+01 0.000E+00 -.517E-01   0.516E-01 -.880E-12 -.225E-01
   -.105E+03 -.117E+03 0.950E+03   0.106E+03 0.116E+03 -.951E+03   -.201E+00 0.562E+00 0.602E+00   0.625E-01 -.510E-01 -.287E-01
   -.105E+03 0.117E+03 0.950E+03   0.106E+03 -.116E+03 -.951E+03   -.201E+00 -.562E+00 0.602E+00   0.625E-01 0.510E-01 -.287E-01
   0.526E+01 -.135E+02 0.880E+02   -.561E+01 0.135E+02 -.897E+02   0.155E+00 -.105E+00 0.144E+01   -.276E-02 0.832E-02 -.358E-02
   0.526E+01 0.135E+02 0.880E+02   -.561E+01 -.135E+02 -.897E+02   0.155E+00 0.105E+00 0.144E+01   -.276E-02 -.832E-02 -.358E-02
   0.615E+01 -.387E-02 -.208E+03   -.733E+01 0.191E+00 0.207E+03   0.120E+01 -.232E+00 0.497E+00   0.206E-02 0.908E-02 -.523E-02
   0.615E+01 0.387E-02 -.208E+03   -.733E+01 -.191E+00 0.207E+03   0.120E+01 0.232E+00 0.497E+00   0.206E-02 -.908E-02 -.523E-02
   0.347E+01 -.445E-12 -.204E+03   -.187E+01 -.693E-15 0.203E+03   -.161E+01 0.000E+00 0.890E+00   -.328E-02 0.160E-12 -.119E-01
   0.143E+02 0.132E-12 -.272E+03   -.142E+02 -.120E-13 0.269E+03   -.139E+00 0.000E+00 0.316E+01   0.127E-02 -.121E-12 -.305E-02
   0.334E+01 -.182E+02 -.160E+03   -.216E+01 0.175E+02 0.160E+03   -.132E+01 0.765E+00 0.329E+00   -.258E-02 0.907E-02 -.809E-02
   0.334E+01 0.182E+02 -.160E+03   -.216E+01 -.175E+02 0.160E+03   -.132E+01 -.765E+00 0.329E+00   -.258E-02 -.907E-02 -.809E-02
   0.716E+01 0.361E+02 -.306E+03   -.366E+01 -.365E+02 0.301E+03   -.312E+01 0.573E+00 0.550E+01   -.640E-02 0.203E-01 -.198E-01
   0.716E+01 -.361E+02 -.306E+03   -.366E+01 0.365E+02 0.301E+03   -.312E+01 -.573E+00 0.550E+01   -.640E-02 -.203E-01 -.198E-01
   0.540E+01 0.786E+01 -.369E+03   -.562E+01 -.594E+01 0.368E+03   0.125E+00 -.194E+01 0.836E+00   0.191E-02 0.351E-01 -.203E-01
   0.540E+01 -.786E+01 -.369E+03   -.562E+01 0.594E+01 0.368E+03   0.125E+00 0.194E+01 0.836E+00   0.191E-02 -.351E-01 -.203E-01
   0.305E+02 0.196E+02 0.730E+03   -.314E+02 -.178E+02 -.734E+03   0.904E+00 -.114E+01 0.367E+01   -.157E-01 -.344E-01 0.285E-01
   0.305E+02 -.196E+02 0.730E+03   -.314E+02 0.178E+02 -.734E+03   0.904E+00 0.114E+01 0.367E+01   -.157E-01 0.344E-01 0.285E-01
   -.310E+02 0.453E+02 0.671E+03   0.328E+02 -.437E+02 -.675E+03   -.211E+01 -.153E+01 0.415E+01   0.533E-01 -.352E-02 -.692E-01
   -.310E+02 -.453E+02 0.671E+03   0.328E+02 0.437E+02 -.675E+03   -.211E+01 0.153E+01 0.415E+01   0.533E-01 0.352E-02 -.692E-01
   0.141E+03 0.102E-11 -.404E+02   -.142E+03 0.451E-13 0.401E+02   0.490E+00 0.000E+00 0.268E+00   0.108E-02 0.496E-12 -.245E-01
   0.308E+02 -.131E-11 -.823E+03   -.311E+02 -.902E-14 0.824E+03   0.214E+00 0.000E+00 -.944E+00   0.528E-02 -.109E-11 0.390E-02
   0.900E+01 -.894E+02 -.256E+03   -.913E+01 0.894E+02 0.254E+03   0.403E+00 0.483E-01 0.128E+01   0.109E-01 0.194E-01 -.195E-01
   0.900E+01 0.894E+02 -.256E+03   -.913E+01 -.894E+02 0.254E+03   0.403E+00 -.483E-01 0.128E+01   0.109E-01 -.194E-01 -.195E-01
   0.377E+02 0.111E-11 0.180E+03   -.359E+02 -.187E-13 -.184E+03   -.181E+01 0.000E+00 0.443E+01   -.109E-01 -.758E-12 -.262E-01
   0.463E+02 -.294E-12 0.626E+03   -.467E+02 -.382E-13 -.627E+03   0.286E+00 0.000E+00 0.460E+00   -.151E-01 -.125E-11 -.174E-01
   -.311E+02 -.617E+02 0.286E+03   0.306E+02 0.617E+02 -.286E+03   0.536E+00 0.151E-01 0.771E+00   -.213E-02 -.332E-01 -.335E-01
   -.311E+02 0.617E+02 0.286E+03   0.306E+02 -.617E+02 -.286E+03   0.536E+00 -.151E-01 0.771E+00   -.213E-02 0.332E-01 -.335E-01
   0.818E+01 -.147E+03 -.869E+03   -.720E+01 0.168E+03 0.907E+03   -.913E+00 -.215E+02 -.374E+02   -.239E-02 0.345E-01 -.253E-01
   0.818E+01 0.147E+03 -.869E+03   -.720E+01 -.168E+03 0.907E+03   -.913E+00 0.215E+02 -.374E+02   -.239E-02 -.345E-01 -.253E-01
   -.442E+02 0.279E+03 -.565E+03   0.492E+02 -.315E+03 0.583E+03   -.494E+01 0.356E+02 -.181E+02   0.347E-02 0.288E-01 -.190E-01
   -.442E+02 -.279E+03 -.565E+03   0.492E+02 0.315E+03 0.583E+03   -.494E+01 -.356E+02 -.181E+02   0.347E-02 -.288E-01 -.190E-01
   0.219E+03 0.620E+02 -.187E+03   -.256E+03 -.658E+02 0.169E+03   0.372E+02 0.386E+01 0.180E+02   -.115E-01 0.288E-01 -.272E-01
   0.219E+03 -.620E+02 -.187E+03   -.256E+03 0.658E+02 0.169E+03   0.372E+02 -.386E+01 0.180E+02   -.115E-01 -.288E-01 -.272E-01
   -.227E+02 -.144E+03 -.640E+03   0.277E+02 0.165E+03 0.664E+03   -.513E+01 -.208E+02 -.235E+02   -.360E-03 0.571E-02 -.325E-01
   -.227E+02 0.144E+03 -.640E+03   0.277E+02 -.165E+03 0.664E+03   -.513E+01 0.208E+02 -.235E+02   -.360E-03 -.571E-02 -.325E-01
   -.107E+03 0.207E+03 -.500E+03   0.123E+03 -.243E+03 0.503E+03   -.157E+02 0.360E+02 -.360E+01   0.129E-02 0.253E-01 -.255E-01
   -.107E+03 -.207E+03 -.500E+03   0.123E+03 0.243E+03 0.503E+03   -.157E+02 -.360E+02 -.360E+01   0.129E-02 -.253E-01 -.255E-01
   0.257E+03 0.124E+02 -.184E+03   -.298E+03 -.162E+02 0.160E+03   0.416E+02 0.386E+01 0.236E+02   0.803E-02 0.305E-01 -.212E-01
   0.257E+03 -.124E+02 -.184E+03   -.298E+03 0.162E+02 0.160E+03   0.416E+02 -.386E+01 0.236E+02   0.803E-02 -.305E-01 -.212E-01
   -.160E+03 -.446E+02 0.725E+02   0.189E+03 0.543E+02 -.114E+03   -.295E+02 -.976E+01 0.420E+02   0.103E-01 0.266E-01 -.151E-01
   -.160E+03 0.446E+02 0.725E+02   0.189E+03 -.543E+02 -.114E+03   -.295E+02 0.976E+01 0.420E+02   0.103E-01 -.266E-01 -.151E-01
   -.189E+03 -.510E+02 -.352E+02   0.219E+03 0.627E+02 -.111E+01   -.302E+02 -.117E+02 0.365E+02   -.437E-02 0.370E-01 -.229E-01
   -.189E+03 0.510E+02 -.352E+02   0.219E+03 -.627E+02 -.111E+01   -.302E+02 0.117E+02 0.365E+02   -.437E-02 -.370E-01 -.229E-01
   0.893E+02 0.114E-12 -.550E+03   -.637E+02 0.105E-13 0.561E+03   -.251E+02 0.000E+00 -.112E+02   -.181E-01 -.371E-12 -.246E-01
   0.345E+02 0.581E+02 0.631E+01   -.247E+02 -.219E+02 0.873E+01   -.978E+01 -.363E+02 -.149E+02   -.806E-03 0.284E-01 -.312E-01
   0.345E+02 -.581E+02 0.631E+01   -.247E+02 0.219E+02 0.873E+01   -.978E+01 0.363E+02 -.149E+02   -.806E-03 -.284E-01 -.312E-01
   -.972E+02 -.387E+02 -.748E+03   0.107E+03 0.253E+02 0.779E+03   -.939E+01 0.133E+02 -.313E+02   0.841E-02 0.158E-01 -.235E-01
   -.972E+02 0.387E+02 -.748E+03   0.107E+03 -.253E+02 0.779E+03   -.939E+01 -.133E+02 -.313E+02   0.841E-02 -.158E-01 -.235E-01
   -.770E+02 0.406E+02 -.684E+03   0.639E+02 -.642E+01 0.698E+03   0.131E+02 -.339E+02 -.143E+02   -.534E-02 0.354E-01 -.926E-02
   -.770E+02 -.406E+02 -.684E+03   0.639E+02 0.642E+01 0.698E+03   0.131E+02 0.339E+02 -.143E+02   -.534E-02 -.354E-01 -.926E-02
   -.253E+02 0.215E+02 0.141E+03   0.188E+02 -.127E+02 -.180E+03   0.647E+01 -.885E+01 0.384E+02   0.123E-01 0.249E-01 -.194E-01
   -.253E+02 -.215E+02 0.141E+03   0.188E+02 0.127E+02 -.180E+03   0.647E+01 0.885E+01 0.384E+02   0.123E-01 -.249E-01 -.194E-01
   -.301E+02 0.595E-12 0.478E+03   0.194E+02 0.445E-14 -.521E+03   0.104E+02 0.000E+00 0.427E+02   0.132E-02 0.490E-12 -.148E-01
   -.109E+03 -.248E+03 0.859E+03   0.123E+03 0.291E+03 -.879E+03   -.135E+02 -.430E+02 0.193E+02   0.811E-02 -.776E-01 0.457E-02
   -.109E+03 0.248E+03 0.859E+03   0.123E+03 -.291E+03 -.879E+03   -.135E+02 0.430E+02 0.193E+02   0.811E-02 0.776E-01 0.457E-02
   -.319E+01 0.319E+03 0.720E+03   0.820E+01 -.363E+03 -.722E+03   -.490E+01 0.436E+02 0.113E+01   -.463E-02 -.537E-01 -.108E-01
   -.319E+01 -.319E+03 0.720E+03   0.820E+01 0.363E+03 -.722E+03   -.490E+01 -.436E+02 0.113E+01   -.463E-02 0.537E-01 -.108E-01
   -.181E+03 -.113E+03 0.996E+03   0.212E+03 0.133E+03 -.103E+04   -.311E+02 -.201E+02 0.319E+02   0.240E-01 -.916E-02 -.219E-01
   -.181E+03 0.113E+03 0.996E+03   0.212E+03 -.133E+03 -.103E+04   -.311E+02 0.201E+02 0.319E+02   0.240E-01 0.916E-02 -.219E-01
   0.297E+03 -.288E+02 0.867E+03   -.343E+03 0.371E+02 -.885E+03   0.454E+02 -.838E+01 0.175E+02   -.524E-01 -.234E-01 -.885E-02
   0.297E+03 0.288E+02 0.867E+03   -.343E+03 -.371E+02 -.885E+03   0.454E+02 0.838E+01 0.175E+02   -.524E-01 0.234E-01 -.885E-02
   0.261E+02 0.161E+03 0.970E+03   -.380E+02 -.189E+03 -.101E+04   0.117E+02 0.274E+02 0.357E+02   0.328E-01 0.222E-01 0.219E-01
   0.261E+02 -.161E+03 0.970E+03   -.380E+02 0.189E+03 -.101E+04   0.117E+02 -.274E+02 0.357E+02   0.328E-01 -.222E-01 0.219E-01
   -.212E+03 0.193E+03 0.494E+03   0.245E+03 -.214E+03 -.476E+03   -.323E+02 0.203E+02 -.174E+02   -.330E-01 -.528E-02 -.472E-01
   -.212E+03 -.193E+03 0.494E+03   0.245E+03 0.214E+03 -.476E+03   -.323E+02 -.203E+02 -.174E+02   -.330E-01 0.528E-02 -.472E-01
   -.495E+01 -.159E+03 0.253E+03   0.947E+01 0.179E+03 -.221E+03   -.445E+01 -.201E+02 -.317E+02   0.303E-03 -.448E-02 0.173E-01
   -.495E+01 0.159E+03 0.253E+03   0.947E+01 -.179E+03 -.221E+03   -.445E+01 0.201E+02 -.317E+02   0.303E-03 0.448E-02 0.173E-01
   0.127E+03 0.383E+02 0.332E+03   -.147E+03 -.333E+02 -.308E+03   0.212E+02 -.498E+01 -.249E+02   0.529E-01 -.999E-02 -.569E-01
   0.127E+03 -.383E+02 0.332E+03   -.147E+03 0.333E+02 -.308E+03   0.212E+02 0.498E+01 -.249E+02   0.529E-01 0.999E-02 -.569E-01
   -.195E+01 -.765E-12 -.798E+03   -.187E+02 0.134E-13 0.771E+03   0.207E+02 0.000E+00 0.274E+02   0.107E-01 -.456E-12 0.620E-02
   0.408E+02 0.467E-12 -.839E+03   -.166E+02 -.555E-14 0.826E+03   -.242E+02 0.000E+00 0.127E+02   -.184E-01 0.614E-12 -.224E-01
   -.533E+02 -.141E-11 -.837E+03   0.296E+02 -.289E-13 0.806E+03   0.234E+02 0.000E+00 0.310E+02   0.192E-02 0.750E-12 -.324E-01
   -.539E+01 0.608E+02 0.264E+03   0.108E+01 -.435E+02 -.236E+03   0.396E+01 -.170E+02 -.272E+02   0.159E-02 -.266E-01 -.172E-01
   -.539E+01 -.608E+02 0.264E+03   0.108E+01 0.435E+02 -.236E+03   0.396E+01 0.170E+02 -.272E+02   0.159E-02 0.266E-01 -.172E-01
   0.587E+02 0.359E+02 -.769E+03   -.662E+02 -.414E+02 0.739E+03   0.750E+01 0.522E+01 0.301E+02   -.178E-01 0.107E-01 -.282E-01
   0.587E+02 -.359E+02 -.769E+03   -.662E+02 0.414E+02 0.739E+03   0.750E+01 -.522E+01 0.301E+02   -.178E-01 -.107E-01 -.282E-01
   0.426E+02 -.354E+02 -.814E+03   -.472E+02 0.700E+02 0.810E+03   0.468E+01 -.348E+02 0.376E+01   -.898E-02 0.334E-01 -.656E-02
   0.426E+02 0.354E+02 -.814E+03   -.472E+02 -.700E+02 0.810E+03   0.468E+01 0.348E+02 0.376E+01   -.898E-02 -.334E-01 -.656E-02
   0.436E+01 0.368E+02 0.323E+03   -.565E+00 -.131E+02 -.296E+03   -.391E+01 -.234E+02 -.268E+02   -.324E-01 -.159E-01 -.345E-01
   0.436E+01 -.368E+02 0.323E+03   -.565E+00 0.131E+02 -.296E+03   -.391E+01 0.234E+02 -.268E+02   -.324E-01 0.159E-01 -.345E-01
   0.533E+02 0.141E-12 -.342E+03   -.212E+02 -.457E-13 0.327E+03   -.323E+02 0.000E+00 0.153E+02   0.863E-02 0.306E-12 -.110E-01
   0.319E+02 0.169E-12 0.408E+01   -.325E+02 -.806E-15 -.108E+02   0.430E+00 0.000E+00 0.660E+01   -.879E-04 -.196E-13 -.329E-02
   0.812E+02 0.363E-13 -.117E+03   -.893E+02 0.249E-15 0.121E+03   0.749E+01 0.000E+00 -.330E+01   -.217E-02 -.905E-13 -.191E-02
   0.627E+02 0.275E+02 0.352E+02   -.692E+02 -.290E+02 -.373E+02   0.667E+01 0.148E+01 0.216E+01   -.999E-03 0.485E-02 -.489E-02
   0.627E+02 -.275E+02 0.352E+02   -.692E+02 0.290E+02 -.373E+02   0.667E+01 -.148E+01 0.216E+01   -.999E-03 -.485E-02 -.489E-02
   -.234E+02 0.882E+02 -.715E+00   0.271E+02 -.954E+02 0.554E+00   -.392E+01 0.722E+01 0.193E+00   -.118E-03 0.310E-02 -.502E-02
   -.234E+02 -.882E+02 -.715E+00   0.271E+02 0.954E+02 0.554E+00   -.392E+01 -.722E+01 0.193E+00   -.118E-03 -.310E-02 -.502E-02
   -.509E+02 -.353E+02 -.540E+02   0.556E+02 0.372E+02 0.496E+02   -.475E+01 -.192E+01 0.447E+01   0.207E-02 0.266E-02 -.494E-02
   -.509E+02 0.353E+02 -.540E+02   0.556E+02 -.372E+02 0.496E+02   -.475E+01 0.192E+01 0.447E+01   0.207E-02 -.266E-02 -.494E-02
   0.269E+02 -.383E+02 -.963E+02   -.334E+02 0.413E+02 0.946E+02   0.652E+01 -.304E+01 0.173E+01   0.308E-02 0.114E-02 -.429E-02
   0.269E+02 0.383E+02 -.963E+02   -.334E+02 -.413E+02 0.946E+02   0.652E+01 0.304E+01 0.173E+01   0.308E-02 -.114E-02 -.429E-02
   -.790E+02 0.351E+02 -.889E+02   0.870E+02 -.369E+02 0.876E+02   -.800E+01 0.184E+01 0.127E+01   0.381E-04 0.416E-02 -.153E-02
   -.790E+02 -.351E+02 -.889E+02   0.870E+02 0.369E+02 0.876E+02   -.800E+01 -.184E+01 0.127E+01   0.381E-04 -.416E-02 -.153E-02
   0.140E+02 0.728E+02 -.981E+02   -.185E+02 -.798E+02 0.972E+02   0.449E+01 0.695E+01 0.875E+00   -.782E-03 0.395E-02 -.131E-02
   0.140E+02 -.728E+02 -.981E+02   -.185E+02 0.798E+02 0.972E+02   0.449E+01 -.695E+01 0.875E+00   -.782E-03 -.395E-02 -.131E-02
   0.845E+01 0.742E+02 -.127E+02   -.916E+01 -.816E+02 0.156E+02   0.741E+00 0.743E+01 -.277E+01   0.760E-03 0.269E-02 -.366E-02
   0.845E+01 -.742E+02 -.127E+02   -.916E+01 0.816E+02 0.156E+02   0.741E+00 -.743E+01 -.277E+01   0.760E-03 -.269E-02 -.366E-02
   -.330E+02 -.462E+02 -.462E+02   0.364E+02 0.511E+02 0.524E+02   -.331E+01 -.500E+01 -.602E+01   0.179E-02 0.491E-02 -.189E-02
   -.330E+02 0.462E+02 -.462E+02   0.364E+02 -.511E+02 0.524E+02   -.331E+01 0.500E+01 -.602E+01   0.179E-02 -.491E-02 -.189E-02
   0.495E+02 0.264E-12 -.490E+01   -.549E+02 0.805E-14 0.108E+02   0.550E+01 0.000E+00 -.597E+01   0.342E-03 0.961E-13 -.352E-02
   -.770E+02 -.850E-13 0.413E+02   0.848E+02 0.309E-14 -.384E+02   -.774E+01 0.000E+00 -.287E+01   0.846E-03 0.766E-13 -.400E-02
   0.175E+02 0.591E-12 -.216E+03   -.193E+02 0.223E-15 0.225E+03   0.184E+01 0.000E+00 -.805E+01   0.108E-02 -.586E-13 0.567E-02
   -.772E+02 0.350E-13 -.123E+03   0.846E+02 -.369E-14 0.123E+03   -.739E+01 0.000E+00 0.760E+00   0.123E-02 -.110E-12 0.136E-02
   0.526E+02 0.267E-12 -.148E+03   -.555E+02 -.268E-14 0.155E+03   0.274E+01 0.000E+00 -.727E+01   -.468E-03 0.758E-13 -.827E-02
   0.150E+02 -.327E-13 -.220E+03   -.176E+02 -.142E-14 0.228E+03   0.267E+01 0.000E+00 -.810E+01   -.942E-04 0.950E-13 0.418E-03
   0.792E+02 -.106E-13 -.192E+03   -.852E+02 -.315E-14 0.197E+03   0.637E+01 0.000E+00 -.503E+01   -.213E-02 0.837E-13 -.371E-02
   -.953E+02 -.159E-13 -.138E+03   0.104E+03 0.590E-15 0.138E+03   -.851E+01 0.000E+00 0.498E+00   0.386E-02 0.951E-13 -.460E-02
   -.304E+02 0.107E+02 0.886E+02   0.358E+02 -.984E+01 -.916E+02   -.525E+01 -.844E+00 0.311E+01   0.177E-02 -.361E-02 -.321E-02
   -.304E+02 -.107E+02 0.886E+02   0.358E+02 0.984E+01 -.916E+02   -.525E+01 0.844E+00 0.311E+01   0.177E-02 0.361E-02 -.321E-02
   0.250E+02 0.631E+02 0.989E+02   -.282E+02 -.692E+02 -.102E+03   0.341E+01 0.605E+01 0.303E+01   -.838E-04 -.186E-02 -.269E-02
   0.250E+02 -.631E+02 0.989E+02   -.282E+02 0.692E+02 -.102E+03   0.341E+01 -.605E+01 0.303E+01   -.838E-04 0.186E-02 -.269E-02
   0.112E+01 0.491E+02 -.210E+03   -.853E+00 -.537E+02 0.217E+03   -.205E+00 0.487E+01 -.672E+01   -.162E-02 0.991E-03 -.144E-02
   0.112E+01 -.491E+02 -.210E+03   -.853E+00 0.537E+02 0.217E+03   -.205E+00 -.487E+01 -.672E+01   -.162E-02 -.991E-03 -.144E-02
   -.293E+01 -.396E+02 -.148E+03   0.432E+01 0.459E+02 0.150E+03   -.152E+01 -.648E+01 -.135E+01   -.219E-02 0.971E-03 -.505E-02
   -.293E+01 0.396E+02 -.148E+03   0.432E+01 -.459E+02 0.150E+03   -.152E+01 0.648E+01 -.135E+01   -.219E-02 -.971E-03 -.505E-02
   0.603E+02 0.463E+02 -.116E+03   -.657E+02 -.512E+02 0.116E+03   0.552E+01 0.502E+01 0.101E+01   -.142E-02 0.318E-02 -.219E-03
   0.603E+02 -.463E+02 -.116E+03   -.657E+02 0.512E+02 0.116E+03   0.552E+01 -.502E+01 0.101E+01   -.142E-02 -.318E-02 -.219E-03
   -.541E+02 0.369E+02 -.180E+03   0.596E+02 -.405E+02 0.184E+03   -.577E+01 0.375E+01 -.364E+01   0.168E-03 0.440E-02 0.227E-02
   -.541E+02 -.369E+02 -.180E+03   0.596E+02 0.405E+02 0.184E+03   -.577E+01 -.375E+01 -.364E+01   0.168E-03 -.440E-02 0.227E-02
   -.217E+02 0.759E+02 0.833E+02   0.251E+02 -.834E+02 -.848E+02   -.332E+01 0.715E+01 0.148E+01   -.440E-02 -.217E-02 -.429E-02
   -.217E+02 -.759E+02 0.833E+02   0.251E+02 0.834E+02 -.848E+02   -.332E+01 -.715E+01 0.148E+01   -.440E-02 0.217E-02 -.429E-02
   0.321E+02 0.348E+01 0.123E+03   -.376E+02 -.316E+01 -.128E+03   0.541E+01 -.342E+00 0.489E+01   -.993E-02 -.439E-02 -.722E-02
   0.321E+02 -.348E+01 0.123E+03   -.376E+02 0.316E+01 -.128E+03   0.541E+01 0.342E+00 0.489E+01   -.993E-02 0.439E-02 -.722E-02
   0.185E+02 -.191E-12 -.369E+02   -.201E+02 0.422E-14 0.419E+02   0.172E+01 0.000E+00 -.487E+01   -.207E-02 -.428E-13 -.296E-02
   0.718E+02 0.117E-12 -.879E+01   -.780E+02 -.391E-14 0.469E+01   0.651E+01 0.000E+00 0.404E+01   -.130E-02 0.396E-13 -.420E-02
 -----------------------------------------------------------------------------------------------
   0.423E+02 -.103E-10 -.203E+03   0.952E-12 0.473E-12 -.689E-11   -.425E+02 0.000E+00 0.205E+03   0.178E+00 0.351E-11 -.174E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.36415      8.02780      1.47421        -0.041850      0.000000      0.045047
      4.48083      8.02780      5.46131        -0.025434      0.000000      0.036458
      5.29660     13.12173      4.20216         0.057363     -0.073224     -0.155747
      5.29660      2.93387      4.20216         0.057363      0.073224     -0.155747
      1.25422      0.00000      5.16992        -0.135951      0.000000     -0.212059
      2.46120      0.00000      0.06851        -0.012472      0.000000     -0.010867
      2.85836      5.56813      1.22124         0.053886     -0.026185     -0.030759
      2.85836     10.48747      1.22124         0.053886      0.026185     -0.030759
      9.51859     11.95556      2.93490        -0.166797     -0.031250     -0.251858
      9.51859      4.10004      2.93490        -0.166797      0.031250     -0.251858
      1.24468     11.92815      8.60233        -0.015536     -0.052613     -0.063881
      1.24468      4.12745      8.60233        -0.015536      0.052613     -0.063881
      7.66080      0.00000      8.88245         0.021544      0.000000      0.187215
      3.22188      8.02780      9.16536        -0.110313      0.000000      0.162674
      5.50330     12.50952      8.08500        -0.033996      0.166057      0.021610
      5.50330      3.54608      8.08500        -0.033996     -0.166057      0.021610
      8.46072     13.30102      7.25780         0.317334      0.235690     -0.295228
      8.46072      2.75458      7.25780         0.317334     -0.235690     -0.295228
      3.51295     10.78081      7.61815        -0.103925     -0.059283     -0.094455
      3.51295      5.27479      7.61815        -0.103925      0.059283     -0.094455
      9.25916      5.45219      0.59893        -0.086002      0.648378      0.185564
      9.25916     10.60341      0.59893        -0.086002     -0.648378      0.185564
      4.64105      2.79173      0.94411        -0.317425      0.045248      0.113542
      4.64105     13.26387      0.94411        -0.317425     -0.045248      0.113542
      1.24560      8.02780      5.43097         0.014440      0.000000     -0.086452
      8.27342      8.02780     10.03183        -0.069409      0.000000     -0.175312
      3.46146     14.19735      6.80471         0.238588      0.078664      0.144280
      3.46146      1.85825      6.80471         0.238588     -0.078664      0.144280
      7.02025      0.00000      4.80629        -0.010596      0.000000     -0.245677
      0.00526      0.00000      2.32927        -0.222269      0.000000     -0.319511
      5.45483      6.04061      3.54657         0.065463     -0.057737     -0.006845
      5.45483     10.01499      3.54657         0.065463      0.057737     -0.006845
      3.51050     11.61597      8.88472         0.070693      0.143652      0.031074
      3.51050      4.43963      8.88472         0.070693     -0.143652      0.031074
      8.94646     12.09290      8.00659         0.114304     -0.243598      0.179260
      8.94646      3.96270      8.00659         0.114304      0.243598      0.179260
      7.02238     13.09682      6.94017        -0.169633      0.073048      0.053469
      7.02238      2.95878      6.94017        -0.169633     -0.073048      0.053469
      8.55247     14.45170      8.28474        -0.123750     -0.039171     -0.202496
      8.55247      1.60390      8.28474        -0.123750      0.039171     -0.202496
      3.91585      9.38647      7.97171         0.084871      0.029014     -0.049715
      3.91585      6.66913      7.97171         0.084871     -0.029014     -0.049715
      2.12466     10.83125      7.10096         0.133126      0.070670     -0.067749
      2.12466      5.22435      7.10096         0.133126     -0.070670     -0.067749
      9.30728     13.61532      6.12152        -0.379687     -0.030315      0.346897
      9.30728      2.44028      6.12152        -0.379687      0.030315      0.346897
      4.55085     11.29729      6.70260        -0.113701      0.041878      0.131522
      4.55085      4.75831      6.70260        -0.113701     -0.041878      0.131522
      1.36818      8.02780      8.43635         0.513377      0.000000     -0.206410
      8.24685     10.94956      4.36936        -0.033124     -0.068665      0.104942
      8.24685      5.10604      4.36936        -0.033124      0.068665      0.104942
      1.48684     13.91613      8.98653         0.030300     -0.064704      0.022952
      1.48684      2.13947      8.98653         0.030300      0.064704      0.022952
      6.33030     10.76786      9.09650         0.079452      0.287911     -0.129979
      6.33030      5.28774      9.09650         0.079452     -0.287911     -0.129979
      1.48995     11.01168      4.07171        -0.019499     -0.035476     -0.126661
      1.48995      5.04392      4.07171        -0.019499      0.035476     -0.126661
      2.98536      8.02780      2.42026        -0.232693      0.000000      0.013736
      4.94844      4.12482      0.41239        -0.048014      0.120384     -0.100995
      4.94844     11.93078      0.41239        -0.048014     -0.120384     -0.100995
      9.47034      3.98296      0.85197         0.132828     -0.205076     -0.162589
      9.47034     12.07264      0.85197         0.132828      0.205076     -0.162589
      0.67248      6.01949     -0.29931         0.138176     -0.240419      0.022368
      0.67248     10.03611     -0.29931         0.138176      0.240419      0.022368
      7.90411      5.77295      0.13981        -0.117559     -0.159747     -0.104700
      7.90411     10.28265      0.13981        -0.117559      0.159747     -0.104700
      4.17433      1.87609     -0.11338        -0.064608      0.020565      0.174633
      4.17433     14.17951     -0.11338        -0.064608     -0.020565      0.174633
      5.81239      2.22109      1.66825         0.251130     -0.149848      0.143939
      5.81239     13.83451      1.66825         0.251130      0.149848      0.143939
      9.44489      6.03198      2.02621         0.116611     -0.017449     -0.016226
      9.44489     10.02362      2.02621         0.116611      0.017449     -0.016226
      3.54154      2.94432      2.02699         0.468269      0.011916     -0.211163
      3.54154     13.11128      2.02699         0.468269     -0.011916     -0.211163
      4.92227      8.02780     10.45021         0.030888      0.000000     -0.096843
      6.18327      0.00000     10.27926        -0.088818      0.000000      0.087560
     -0.51950      0.00000     10.54393        -0.290063      0.000000     -0.095041
      1.31031      2.53479      3.01044        -0.355496      0.231123      0.392938
      1.31031     13.52081      3.01044        -0.355496     -0.231123      0.392938
      5.78299     13.47959      9.86289        -0.033958     -0.195522     -0.028634
      5.78299      2.57601      9.86289        -0.033958      0.195522     -0.028634
      0.74952     10.58868     10.07179         0.079705     -0.232582     -0.001568
      0.74952      5.46692     10.07179         0.079705      0.232582     -0.001568
      8.04165      2.62323      2.94741        -0.132254      0.311387      0.174917
      8.04165     13.43237      2.94741        -0.132254     -0.311387      0.174917
      5.80029      0.00000      7.69629        -0.073483      0.000000      0.394500
      1.28785      8.02780      7.41817        -0.032011      0.000000     -0.091632
      0.47395      8.02780      8.82314        -0.518267      0.000000      0.196193
      7.31503     10.72515      4.05955         0.181845     -0.025544     -0.000552
      7.31503      5.33045      4.05955         0.181845      0.025544     -0.000552
      8.69906     10.08271      4.34246        -0.118380      0.035766      0.023995
      8.69906      5.97289      4.34246        -0.118380     -0.035766      0.023995
      2.17773     14.20267      8.29886        -0.044097     -0.029424      0.062573
      2.17773      1.85293      8.29886        -0.044097      0.029424      0.062573
      0.61294     14.32783      8.72831         0.052916     -0.061884      0.049869
      0.61294      1.72777      8.72831         0.052916      0.061884      0.049869
      7.26654     10.53085      8.94040        -0.036135      0.097163     -0.054727
      7.26654      5.52475      8.94040        -0.036135     -0.097163     -0.054727
      5.82184      9.94152      8.98583        -0.053690      0.045925     -0.023933
      5.82184      6.11408      8.98583        -0.053690     -0.045925     -0.023933
      1.40227     10.10090      4.43922         0.012278      0.064139      0.040383
      1.40227      5.95470      4.43922         0.012278     -0.064139      0.040383
      1.86633     11.56354      4.77508         0.047290     -0.000208      0.123943
      1.86633      4.49206      4.77508         0.047290      0.000208      0.123943
      2.35101      8.02780      3.16697         0.100099      0.000000     -0.105557
      3.88554      8.02780      2.79673         0.089794      0.000000      0.081631
      4.72284      8.02780     11.40658         0.042904      0.000000      0.049600
      5.92016      8.02780     10.35937        -0.075953      0.000000     -0.005512
      5.45547      0.00000      8.62265        -0.187519      0.000000      0.163109
     -0.79665      0.00000     11.47338         0.020279      0.000000      0.002688
      5.41502      0.00000     10.88062         0.397858      0.000000     -0.158110
      0.45076      0.00000     10.51160         0.081994      0.000000      0.001209
      2.18179      2.66555      2.48583         0.149586      0.041767      0.019980
      2.18179     13.39005      2.48583         0.149586     -0.041767      0.019980
      0.87205      1.74446      2.60890         0.147035      0.004404      0.052586
      0.87205     14.31114      2.60890         0.147035     -0.004404      0.052586
      5.81335     12.92513     10.66594         0.055661      0.204155     -0.265629
      5.81335      3.13047     10.66594         0.055661     -0.204155     -0.265629
      6.01122     14.44176     10.08230        -0.103790     -0.149635      0.033906
      6.01122      1.61384     10.08230        -0.103790      0.149635      0.033906
      0.02907      9.90750      9.93571         0.222912      0.194314      0.169437
      0.02907      6.14810      9.93571         0.222912     -0.194314      0.169437
      1.47856     10.09433     10.52313        -0.265809      0.128075     -0.080472
      1.47856      5.96127     10.52313        -0.265809     -0.128075     -0.080472
      8.44708      1.75135      2.75836        -0.006740     -0.242638     -0.008234
      8.44708     14.30425      2.75836        -0.006740      0.242638     -0.008234
      7.29607      2.66154      2.27477        -0.127749      0.010678     -0.132637
      7.29607     13.39406      2.27477        -0.127749     -0.010678     -0.132637
      6.59219      0.00000      6.01665         0.069272      0.000000      0.133593
      4.95098      0.00000      7.17359         0.284116      0.000000     -0.052522
 -----------------------------------------------------------------------------------
    total drift:                               -0.011874     -0.000000      0.030537


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.7597639105 eV

  energy  without entropy=     -668.7108871685  energy(sigma->0) =     -668.73532554
 
 d Force = 0.6005370E-01[-0.173E-02, 0.122E+00]  d Energy = 0.6316809E-01-0.311E-02
 d Force =-0.2753253E+02[-0.259E+02,-0.292E+02]  d Ewald  =-0.2752560E+02-0.692E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2026444E-01  (-0.3007464E+01)
 number of electron     559.9999930 magnetization 
 augmentation part       34.6478424 magnetization 

  free energy =  -0.660544127638E+03  energy without entropy=  -0.660497112606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.8417936E-01  (-0.9614302E-01)
 number of electron     559.9999930 magnetization 
 augmentation part       34.5577935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  0.6584

  free energy =  -0.660628306999E+03  energy without entropy=  -0.660579222886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3151397E-01  (-0.6188238E-01)
 number of electron     559.9999929 magnetization 
 augmentation part       34.7785851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5356
  0.8793  0.1919

  free energy =  -0.660659820965E+03  energy without entropy=  -0.660648692897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.4029370E-01  (-0.3720730E-01)
 number of electron     559.9999931 magnetization 
 augmentation part       34.5822359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4053
  0.8827  0.2258  0.1074

  free energy =  -0.660619527268E+03  energy without entropy=  -0.660572861998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1247873E-01  (-0.1295696E-01)
 number of electron     559.9999930 magnetization 
 augmentation part       34.6021628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7210
  1.5863  1.0263  0.1732  0.0982

  free energy =  -0.660607048538E+03  energy without entropy=  -0.660558285872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.8683302E-03  (-0.5394374E-02)
 number of electron     559.9999930 magnetization 
 augmentation part       34.6690610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8476
  2.0976  1.0666  0.8079  0.1662  0.0999

  free energy =  -0.660607916868E+03  energy without entropy=  -0.660564583974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.1852620E-02  (-0.3664716E-02)
 number of electron     559.9999930 magnetization 
 augmentation part       34.6093257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8672
  2.2294  0.9601  0.9601  0.7885  0.1656  0.0998

  free energy =  -0.660606064248E+03  energy without entropy=  -0.660557268170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.7222268E-03  (-0.1138927E-02)
 number of electron     559.9999930 magnetization 
 augmentation part       34.6305985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9125
  2.3013  1.2130  1.2130  0.7291  0.6660  0.1655  0.0998

  free energy =  -0.660605342021E+03  energy without entropy=  -0.660557121242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.5986389E-05  (-0.1947994E-04)
 number of electron     559.9999930 magnetization 
 augmentation part       34.6305985 magnetization 

  free energy =  -0.660605348007E+03  energy without entropy=  -0.660556814753E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3948       2 -39.1120       3 -38.5693       4 -38.5693       5 -39.6041
       6 -38.0079       7 -37.2820       8 -37.2820       9 -41.7341      10 -41.7341
      11 -44.7453      12 -44.7453      13 -44.9685      14 -44.8646      15 -44.8759
      16 -44.8759      17 -99.6416      18 -99.6416      19-100.1967      20-100.1967
      21 -96.0743      22 -96.0743      23 -96.1392      24 -96.1392      25 -97.1091
      26 -98.3570      27 -97.8040      28 -97.8040      29 -98.8534      30 -96.6722
      31 -95.9335      32 -95.9335      33 -79.7880      34 -79.7880      35 -79.3056
      36 -79.3056      37 -79.4587      38 -79.4587      39 -79.5327      40 -79.5327
      41 -80.0310      42 -80.0310      43 -79.7772      44 -79.7772      45 -78.7488
      46 -78.7488      47 -79.6501      48 -79.6501      49 -79.9584      50 -78.0462
      51 -78.0462      52 -80.0713      53 -80.0713      54 -80.6455      55 -80.6455
      56 -78.7029      57 -78.7029      58 -77.8826      59 -75.6255      60 -75.6255
      61 -75.9312      62 -75.9312      63 -75.7147      64 -75.7147      65 -75.7025
      66 -75.7025      67 -75.7906      68 -75.7906      69 -75.9470      70 -75.9470
      71 -75.8652      72 -75.8652      73 -75.9907      74 -75.9907      75 -81.2198
      76 -79.5874      77 -81.1711      78 -77.3730      79 -77.3730      80 -80.7116
      81 -80.7116      82 -80.9377      83 -80.9377      84 -77.5072      85 -77.5072
      86 -80.2411      87 -42.5080      88 -43.5375      89 -41.1304      90 -41.1304
      91 -42.0247      92 -42.0247      93 -42.9962      94 -42.9962      95 -43.4337
      96 -43.4337      97 -44.2120      98 -44.2120      99 -44.3337     100 -44.3337
     101 -42.1631     102 -42.1631     103 -42.6153     104 -42.6153     105 -41.8134
     106 -41.7664     107 -44.8542     108 -44.2929     109 -43.9753     110 -45.0057
     111 -44.3320     112 -44.9214     113 -40.0383     114 -40.0383     115 -41.1452
     116 -41.1452     117 -44.7046     118 -44.7046     119 -43.6460     120 -43.6460
     121 -44.0589     122 -44.0589     123 -44.5131     124 -44.5131     125 -41.2413
     126 -41.2413     127 -40.4353     128 -40.4353     129 -42.4928     130 -43.4968
 
 
 
 E-fermi :  -1.9860     XC(G=0):  -4.1962     alpha+bet : -3.1975

 Fermi energy:        -1.9860406168

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.2966      2.00000
      2     -31.8478      2.00000
      3     -31.2852      2.00000
      4     -31.2851      2.00000
      5     -30.7228      2.00000
      6     -30.1115      2.00000
      7     -30.0131      2.00000
      8     -30.0119      2.00000
      9     -28.7295      2.00000
     10     -28.7201      2.00000
     11     -27.9653      2.00000
     12     -27.9609      2.00000
     13     -25.7821      2.00000
     14     -25.6993      2.00000
     15     -25.4593      2.00000
     16     -25.4496      2.00000
     17     -25.3804      2.00000
     18     -25.3200      2.00000
     19     -25.2480      2.00000
     20     -25.2036      2.00000
     21     -24.9487      2.00000
     22     -24.7406      2.00000
     23     -24.7107      2.00000
     24     -24.6632      2.00000
     25     -24.6561      2.00000
     26     -24.5695      2.00000
     27     -24.5343      2.00000
     28     -24.5328      2.00000
     29     -24.5020      2.00000
     30     -24.5018      2.00000
     31     -24.4814      2.00000
     32     -24.3972      2.00000
     33     -24.1879      2.00000
     34     -24.1874      2.00000
     35     -23.9851      2.00000
     36     -23.9834      2.00000
     37     -23.7454      2.00000
     38     -23.7394      2.00000
     39     -23.6815      2.00000
     40     -23.6514      2.00000
     41     -23.5437      2.00000
     42     -23.3705      2.00000
     43     -23.3688      2.00000
     44     -22.6946      2.00000
     45     -22.6942      2.00000
     46     -22.5891      2.00000
     47     -22.2211      2.00000
     48     -22.2094      2.00000
     49     -21.9811      2.00000
     50     -21.9747      2.00000
     51     -20.5728      2.00000
     52     -20.5724      2.00000
     53     -20.4509      2.00000
     54     -20.4501      2.00000
     55     -20.3755      2.00000
     56     -20.3723      2.00000
     57     -20.3490      2.00000
     58     -20.3489      2.00000
     59     -20.1136      2.00000
     60     -20.1125      2.00000
     61     -19.9953      2.00000
     62     -19.9911      2.00000
     63     -19.0066      2.00000
     64     -17.8068      2.00000
     65     -17.4300      2.00000
     66     -17.3355      2.00000
     67     -16.6607      2.00000
     68     -16.4350      2.00000
     69     -15.8219      2.00000
     70     -15.7811      2.00000
     71     -15.7382      2.00000
     72     -15.7234      2.00000
     73     -15.6904      2.00000
     74     -15.4098      2.00000
     75     -15.1362      2.00000
     76     -15.1277      2.00000
     77     -14.8071      2.00000
     78     -14.8044      2.00000
     79     -14.7667      2.00000
     80     -14.7639      2.00000
     81     -14.7379      2.00000
     82     -14.7341      2.00000
     83     -14.3906      2.00000
     84     -14.3073      2.00000
     85     -14.1903      2.00000
     86     -14.1803      2.00000
     87     -14.0965      2.00000
     88     -14.0931      2.00000
     89     -13.9230      2.00000
     90     -13.7269      2.00000
     91     -13.6593      2.00000
     92     -13.6251      2.00000
     93     -13.6219      2.00000
     94     -13.6205      2.00000
     95     -13.6046      2.00000
     96     -13.5998      2.00000
     97     -13.5538      2.00000
     98     -13.5328      2.00000
     99     -13.5177      2.00000
    100     -13.4551      2.00000
    101     -13.4528      2.00000
    102     -13.4113      2.00000
    103     -13.2185      2.00000
    104     -13.1842      2.00000
    105     -13.1007      2.00000
    106     -13.0797      2.00000
    107     -12.8919      2.00000
    108     -12.5713      2.00000
    109     -12.5629      2.00000
    110     -12.4346      2.00000
    111     -12.1172      2.00000
    112     -11.9638      2.00000
    113     -11.7621      2.00000
    114     -11.7098      2.00000
    115     -11.6841      2.00000
    116     -11.5695      2.00000
    117     -11.4807      2.00000
    118     -11.4455      2.00000
    119     -11.3906      2.00000
    120     -11.3836      2.00000
    121     -11.3085      2.00000
    122     -11.2495      2.00000
    123     -11.1664      2.00000
    124     -11.0884      2.00000
    125     -10.9720      2.00000
    126     -10.7332      2.00000
    127     -10.6825      2.00000
    128     -10.6086      2.00000
    129     -10.5419      2.00000
    130     -10.5364      2.00000
    131     -10.5228      2.00000
    132     -10.4839      2.00000
    133     -10.4341      2.00000
    134     -10.3962      2.00000
    135     -10.3725      2.00000
    136     -10.3660      2.00000
    137     -10.3053      2.00000
    138      -9.9524      2.00000
    139      -9.9373      2.00000
    140      -9.9323      2.00000
    141      -9.9140      2.00000
    142      -9.8450      2.00000
    143      -9.8045      2.00000
    144      -9.7857      2.00000
    145      -9.5658      2.00000
    146      -9.5640      2.00000
    147      -9.5163      2.00000
    148      -9.3192      2.00000
    149      -9.2168      2.00000
    150      -9.2149      2.00000
    151      -9.0040      2.00000
    152      -8.8088      2.00000
    153      -8.7635      2.00000
    154      -8.6030      2.00000
    155      -8.5817      2.00000
    156      -8.4547      2.00000
    157      -8.4469      2.00000
    158      -8.4023      2.00000
    159      -8.3601      2.00000
    160      -8.2574      2.00000
    161      -8.2475      2.00000
    162      -8.1502      2.00000
    163      -8.1109      2.00000
    164      -8.0514      2.00000
    165      -8.0170      2.00000
    166      -7.9928      2.00000
    167      -7.9608      2.00000
    168      -7.9367      2.00000
    169      -7.8973      2.00000
    170      -7.8701      2.00000
    171      -7.8410      2.00000
    172      -7.8300      2.00000
    173      -7.7848      2.00000
    174      -7.7433      2.00000
    175      -7.7400      2.00000
    176      -7.7163      2.00000
    177      -7.6599      2.00000
    178      -7.6346      2.00000
    179      -7.5679      2.00000
    180      -7.5455      2.00000
    181      -7.4765      2.00000
    182      -7.4298      2.00000
    183      -7.4284      2.00000
    184      -7.3798      2.00000
    185      -7.3729      2.00000
    186      -7.3468      2.00000
    187      -7.3375      2.00000
    188      -7.3183      2.00000
    189      -7.3052      2.00000
    190      -7.2228      2.00000
    191      -7.1990      2.00000
    192      -7.1861      2.00000
    193      -7.1716      2.00000
    194      -7.1355      2.00000
    195      -7.1329      2.00000
    196      -7.0461      2.00000
    197      -6.9796      2.00000
    198      -6.8432      2.00000
    199      -6.8205      2.00000
    200      -6.7851      2.00000
    201      -6.7667      2.00000
    202      -6.7436      2.00000
    203      -6.5749      2.00000
    204      -6.5369      2.00000
    205      -6.5063      2.00000
    206      -6.4787      2.00000
    207      -6.3906      2.00000
    208      -6.3497      2.00000
    209      -6.2769      2.00000
    210      -6.2701      2.00000
    211      -6.2603      2.00000
    212      -6.0972      2.00000
    213      -6.0719      2.00000
    214      -6.0126      2.00000
    215      -5.9970      2.00000
    216      -5.8921      2.00000
    217      -5.8043      2.00000
    218      -5.7937      2.00000
    219      -5.7101      2.00000
    220      -5.6979      2.00000
    221      -5.6911      2.00000
    222      -5.6747      2.00000
    223      -5.6332      2.00000
    224      -5.5428      2.00000
    225      -5.5401      2.00000
    226      -5.4838      2.00000
    227      -5.4815      2.00000
    228      -5.4533      2.00000
    229      -5.4425      2.00000
    230      -5.3800      2.00000
    231      -5.1347      2.00000
    232      -5.0855      2.00000
    233      -5.0172      2.00000
    234      -4.9893      2.00000
    235      -4.8857      2.00000
    236      -4.8480      2.00000
    237      -4.7736      2.00000
    238      -4.7535      2.00000
    239      -4.7156      2.00000
    240      -4.6858      2.00000
    241      -4.6638      2.00000
    242      -4.5104      2.00000
    243      -4.4678      2.00000
    244      -4.4386      2.00000
    245      -4.3951      2.00000
    246      -4.3925      2.00000
    247      -4.3740      2.00000
    248      -4.2701      2.00000
    249      -4.2556      2.00000
    250      -4.2194      2.00000
    251      -4.2070      2.00000
    252      -4.1720      2.00000
    253      -4.0939      2.00000
    254      -4.0451      2.00000
    255      -4.0388      2.00000
    256      -4.0159      2.00000
    257      -4.0001      2.00000
    258      -3.9733      2.00000
    259      -3.9240      2.00000
    260      -3.8886      2.00000
    261      -3.8716      2.00000
    262      -3.8153      2.00000
    263      -3.7443      2.00000
    264      -3.7269      2.00000
    265      -3.7078      2.00000
    266      -3.6285      2.00000
    267      -3.5790      2.00000
    268      -3.4974      2.00000
    269      -2.4450      2.00000
    270      -2.3963      2.00000
    271      -2.3542      2.00000
    272      -2.3330      2.00000
    273      -2.2276      2.00000
    274      -2.2125      2.00000
    275      -2.1315      1.99996
    276      -2.1176      1.99980
    277      -2.0878      1.99600
    278      -2.0592      1.96146
    279      -2.0367      1.84789
    280      -2.0085      1.47508
    281      -2.0066      1.43928
    282      -0.9243      0.00000
    283      -0.3082      0.00000
    284       0.0529      0.00000
    285       0.3492      0.00000
    286       0.4665      0.00000
    287       0.5041      0.00000
    288       0.7494      0.00000
    289       0.9687      0.00000
    290       1.1365      0.00000
    291       1.1504      0.00000
    292       1.5081      0.00000
    293       1.5455      0.00000
    294       1.5867      0.00000
    295       1.7994      0.00000
    296       1.9257      0.00000
    297       1.9394      0.00000
    298       1.9895      0.00000
    299       2.0985      0.00000
    300       2.1764      0.00000
    301       2.2030      0.00000
    302       2.2896      0.00000
    303       2.3278      0.00000
    304       2.3389      0.00000
    305       2.4055      0.00000
    306       2.5259      0.00000
    307       2.5558      0.00000
    308       2.5939      0.00000
    309       2.6329      0.00000
    310       2.6426      0.00000
    311       2.7319      0.00000
    312       2.7496      0.00000
    313       2.8472      0.00000
    314       2.8580      0.00000
    315       2.9484      0.00000
    316       2.9542      0.00000
    317       3.0070      0.00000
    318       3.0626      0.00000
    319       3.1199      0.00000
    320       3.1330      0.00000
    321       3.1398      0.00000
    322       3.2320      0.00000
    323       3.2431      0.00000
    324       3.2643      0.00000
    325       3.3513      0.00000
    326       3.3628      0.00000
    327       3.4221      0.00000
    328       3.4242      0.00000
    329       3.4527      0.00000
    330       3.5673      0.00000
    331       3.5867      0.00000
    332       3.6095      0.00000
    333       3.6417      0.00000
    334       3.6766      0.00000
    335       3.6830      0.00000
    336       3.7329      0.00000
    337       3.7425      0.00000
    338       3.7860      0.00000
    339       3.8286      0.00000
    340       3.8505      0.00000
    341       3.8645      0.00000
    342       3.9042      0.00000
    343       3.9527      0.00000
    344       3.9629      0.00000
    345       3.9702      0.00000
    346       4.0294      0.00000
    347       4.0576      0.00000
    348       4.0920      0.00000
    349       4.1161      0.00000
    350       4.1577      0.00000
    351       4.1983      0.00000
    352       4.2707      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.2966      2.00000
      2     -31.8478      2.00000
      3     -31.2852      2.00000
      4     -31.2851      2.00000
      5     -30.7228      2.00000
      6     -30.1115      2.00000
      7     -30.0131      2.00000
      8     -30.0119      2.00000
      9     -28.7294      2.00000
     10     -28.7200      2.00000
     11     -27.9654      2.00000
     12     -27.9610      2.00000
     13     -25.7821      2.00000
     14     -25.6993      2.00000
     15     -25.4597      2.00000
     16     -25.4499      2.00000
     17     -25.3802      2.00000
     18     -25.3197      2.00000
     19     -25.2477      2.00000
     20     -25.2035      2.00000
     21     -24.9486      2.00000
     22     -24.7400      2.00000
     23     -24.7088      2.00000
     24     -24.6643      2.00000
     25     -24.6583      2.00000
     26     -24.5686      2.00000
     27     -24.5344      2.00000
     28     -24.5330      2.00000
     29     -24.5016      2.00000
     30     -24.5014      2.00000
     31     -24.4804      2.00000
     32     -24.3971      2.00000
     33     -24.1886      2.00000
     34     -24.1881      2.00000
     35     -23.9850      2.00000
     36     -23.9832      2.00000
     37     -23.7455      2.00000
     38     -23.7395      2.00000
     39     -23.6813      2.00000
     40     -23.6514      2.00000
     41     -23.5437      2.00000
     42     -23.3705      2.00000
     43     -23.3689      2.00000
     44     -22.6946      2.00000
     45     -22.6943      2.00000
     46     -22.5891      2.00000
     47     -22.2357      2.00000
     48     -22.2237      2.00000
     49     -21.9637      2.00000
     50     -21.9577      2.00000
     51     -20.5729      2.00000
     52     -20.5725      2.00000
     53     -20.4492      2.00000
     54     -20.4483      2.00000
     55     -20.3728      2.00000
     56     -20.3691      2.00000
     57     -20.3526      2.00000
     58     -20.3519      2.00000
     59     -20.1191      2.00000
     60     -20.1177      2.00000
     61     -19.9953      2.00000
     62     -19.9911      2.00000
     63     -19.0067      2.00000
     64     -17.8066      2.00000
     65     -17.4306      2.00000
     66     -17.3358      2.00000
     67     -16.6606      2.00000
     68     -16.4341      2.00000
     69     -15.8218      2.00000
     70     -15.7814      2.00000
     71     -15.7386      2.00000
     72     -15.7233      2.00000
     73     -15.6906      2.00000
     74     -15.4100      2.00000
     75     -15.1355      2.00000
     76     -15.1277      2.00000
     77     -14.8070      2.00000
     78     -14.8046      2.00000
     79     -14.7650      2.00000
     80     -14.7625      2.00000
     81     -14.7379      2.00000
     82     -14.7340      2.00000
     83     -14.3818      2.00000
     84     -14.3073      2.00000
     85     -14.1903      2.00000
     86     -14.1806      2.00000
     87     -14.1046      2.00000
     88     -14.0610      2.00000
     89     -13.9520      2.00000
     90     -13.7270      2.00000
     91     -13.6607      2.00000
     92     -13.6311      2.00000
     93     -13.6256      2.00000
     94     -13.6217      2.00000
     95     -13.6034      2.00000
     96     -13.5998      2.00000
     97     -13.5479      2.00000
     98     -13.5384      2.00000
     99     -13.5173      2.00000
    100     -13.4548      2.00000
    101     -13.4532      2.00000
    102     -13.4089      2.00000
    103     -13.2361      2.00000
    104     -13.1894      2.00000
    105     -13.0792      2.00000
    106     -13.0590      2.00000
    107     -12.8851      2.00000
    108     -12.5833      2.00000
    109     -12.5766      2.00000
    110     -12.4390      2.00000
    111     -12.1144      2.00000
    112     -11.9751      2.00000
    113     -11.7605      2.00000
    114     -11.7326      2.00000
    115     -11.7164      2.00000
    116     -11.6213      2.00000
    117     -11.4675      2.00000
    118     -11.4500      2.00000
    119     -11.3386      2.00000
    120     -11.3223      2.00000
    121     -11.2856      2.00000
    122     -11.2522      2.00000
    123     -11.1650      2.00000
    124     -10.9016      2.00000
    125     -10.8395      2.00000
    126     -10.7308      2.00000
    127     -10.6854      2.00000
    128     -10.6035      2.00000
    129     -10.5682      2.00000
    130     -10.5545      2.00000
    131     -10.5245      2.00000
    132     -10.4848      2.00000
    133     -10.4507      2.00000
    134     -10.3894      2.00000
    135     -10.3855      2.00000
    136     -10.3780      2.00000
    137     -10.3462      2.00000
    138     -10.3119      2.00000
    139     -10.1626      2.00000
    140      -9.9441      2.00000
    141      -9.9311      2.00000
    142      -9.9302      2.00000
    143      -9.9121      2.00000
    144      -9.7842      2.00000
    145      -9.5561      2.00000
    146      -9.5103      2.00000
    147      -9.1849      2.00000
    148      -9.1713      2.00000
    149      -9.1641      2.00000
    150      -9.0680      2.00000
    151      -8.9603      2.00000
    152      -8.8479      2.00000
    153      -8.8116      2.00000
    154      -8.5735      2.00000
    155      -8.4962      2.00000
    156      -8.4939      2.00000
    157      -8.4767      2.00000
    158      -8.4272      2.00000
    159      -8.4095      2.00000
    160      -8.2913      2.00000
    161      -8.2624      2.00000
    162      -8.2043      2.00000
    163      -8.1241      2.00000
    164      -8.0870      2.00000
    165      -8.0769      2.00000
    166      -7.9878      2.00000
    167      -7.9512      2.00000
    168      -7.9189      2.00000
    169      -7.8923      2.00000
    170      -7.8883      2.00000
    171      -7.7933      2.00000
    172      -7.7503      2.00000
    173      -7.7369      2.00000
    174      -7.7345      2.00000
    175      -7.7146      2.00000
    176      -7.6925      2.00000
    177      -7.6731      2.00000
    178      -7.6575      2.00000
    179      -7.6172      2.00000
    180      -7.5076      2.00000
    181      -7.4849      2.00000
    182      -7.4627      2.00000
    183      -7.4132      2.00000
    184      -7.3923      2.00000
    185      -7.3712      2.00000
    186      -7.3390      2.00000
    187      -7.3381      2.00000
    188      -7.3293      2.00000
    189      -7.3179      2.00000
    190      -7.2213      2.00000
    191      -7.1976      2.00000
    192      -7.1723      2.00000
    193      -7.1720      2.00000
    194      -7.1534      2.00000
    195      -7.1503      2.00000
    196      -7.0525      2.00000
    197      -6.9724      2.00000
    198      -6.8491      2.00000
    199      -6.8198      2.00000
    200      -6.8130      2.00000
    201      -6.7377      2.00000
    202      -6.7364      2.00000
    203      -6.5554      2.00000
    204      -6.5269      2.00000
    205      -6.5046      2.00000
    206      -6.4597      2.00000
    207      -6.3954      2.00000
    208      -6.3678      2.00000
    209      -6.2848      2.00000
    210      -6.2795      2.00000
    211      -6.2481      2.00000
    212      -6.1004      2.00000
    213      -6.0664      2.00000
    214      -6.0153      2.00000
    215      -5.9976      2.00000
    216      -5.8881      2.00000
    217      -5.8057      2.00000
    218      -5.7896      2.00000
    219      -5.6855      2.00000
    220      -5.6734      2.00000
    221      -5.6558      2.00000
    222      -5.6548      2.00000
    223      -5.6483      2.00000
    224      -5.5546      2.00000
    225      -5.5374      2.00000
    226      -5.5262      2.00000
    227      -5.4769      2.00000
    228      -5.4595      2.00000
    229      -5.4430      2.00000
    230      -5.3832      2.00000
    231      -5.1242      2.00000
    232      -5.0775      2.00000
    233      -5.0143      2.00000
    234      -4.9890      2.00000
    235      -4.9205      2.00000
    236      -4.8476      2.00000
    237      -4.7901      2.00000
    238      -4.7707      2.00000
    239      -4.7527      2.00000
    240      -4.7138      2.00000
    241      -4.7086      2.00000
    242      -4.4745      2.00000
    243      -4.4607      2.00000
    244      -4.4223      2.00000
    245      -4.3955      2.00000
    246      -4.3921      2.00000
    247      -4.3417      2.00000
    248      -4.2825      2.00000
    249      -4.2559      2.00000
    250      -4.2243      2.00000
    251      -4.2239      2.00000
    252      -4.1719      2.00000
    253      -4.0736      2.00000
    254      -4.0665      2.00000
    255      -4.0312      2.00000
    256      -3.9977      2.00000
    257      -3.9833      2.00000
    258      -3.9568      2.00000
    259      -3.9333      2.00000
    260      -3.9267      2.00000
    261      -3.9027      2.00000
    262      -3.8403      2.00000
    263      -3.7397      2.00000
    264      -3.7366      2.00000
    265      -3.7263      2.00000
    266      -3.6244      2.00000
    267      -3.5768      2.00000
    268      -3.5018      2.00000
    269      -2.4473      2.00000
    270      -2.3983      2.00000
    271      -2.3516      2.00000
    272      -2.3311      2.00000
    273      -2.2072      2.00000
    274      -2.1949      2.00000
    275      -2.1409      1.99999
    276      -2.1237      1.99990
    277      -2.0957      1.99807
    278      -2.0658      1.97596
    279      -2.0354      1.83741
    280      -2.0082      1.46915
    281      -1.8422      0.00005
    282      -0.7051      0.00000
    283      -0.2915      0.00000
    284      -0.2165      0.00000
    285      -0.1265      0.00000
    286       0.2497      0.00000
    287       0.7995      0.00000
    288       0.9513      0.00000
    289       1.1189      0.00000
    290       1.2448      0.00000
    291       1.3268      0.00000
    292       1.3653      0.00000
    293       1.4782      0.00000
    294       1.4965      0.00000
    295       1.7793      0.00000
    296       1.9094      0.00000
    297       2.0151      0.00000
    298       2.0231      0.00000
    299       2.0913      0.00000
    300       2.1576      0.00000
    301       2.1619      0.00000
    302       2.2854      0.00000
    303       2.4019      0.00000
    304       2.4067      0.00000
    305       2.5034      0.00000
    306       2.5513      0.00000
    307       2.6346      0.00000
    308       2.6943      0.00000
    309       2.7117      0.00000
    310       2.7148      0.00000
    311       2.7800      0.00000
    312       2.8031      0.00000
    313       2.8599      0.00000
    314       2.8660      0.00000
    315       2.9694      0.00000
    316       2.9701      0.00000
    317       3.0228      0.00000
    318       3.0551      0.00000
    319       3.0802      0.00000
    320       3.1280      0.00000
    321       3.1754      0.00000
    322       3.1996      0.00000
    323       3.2336      0.00000
    324       3.2452      0.00000
    325       3.3261      0.00000
    326       3.3566      0.00000
    327       3.4002      0.00000
    328       3.4525      0.00000
    329       3.4572      0.00000
    330       3.4736      0.00000
    331       3.4781      0.00000
    332       3.5315      0.00000
    333       3.5591      0.00000
    334       3.6125      0.00000
    335       3.6711      0.00000
    336       3.7009      0.00000
    337       3.7230      0.00000
    338       3.7309      0.00000
    339       3.7809      0.00000
    340       3.8144      0.00000
    341       3.8599      0.00000
    342       3.9063      0.00000
    343       3.9097      0.00000
    344       3.9379      0.00000
    345       3.9700      0.00000
    346       3.9944      0.00000
    347       4.0214      0.00000
    348       4.0357      0.00000
    349       4.1002      0.00000
    350       4.1063      0.00000
    351       4.1797      0.00000
    352       4.1844      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.306  -0.000  -0.003   0.003  -0.000  -0.002   0.002
 -0.306  -1.858  -0.000  -0.004   0.004  -0.000  -0.004   0.004
 -0.000  -0.000 -17.275   0.000  -0.000 -17.010   0.000  -0.000
 -0.003  -0.004   0.000 -17.293  -0.003   0.000 -17.027  -0.003
  0.003   0.004  -0.000  -0.003 -17.294  -0.000  -0.003 -17.028
 -0.000  -0.000 -17.010   0.000  -0.000 -16.742   0.000  -0.000
 -0.002  -0.004   0.000 -17.027  -0.003   0.000 -16.759  -0.003
  0.002   0.004  -0.000  -0.003 -17.028  -0.000  -0.003 -16.760
 -0.000  -0.000   0.003   0.000  -0.000   0.003   0.000  -0.000
  0.000   0.000  -0.003  -0.000   0.000  -0.003  -0.000   0.000
 -0.004  -0.001   0.000  -0.004  -0.002   0.000  -0.004  -0.002
 -0.002  -0.001   0.000   0.003  -0.003   0.000   0.003  -0.003
 -0.008  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.058   0.066   0.000   0.059  -0.067   0.000   0.000   0.003   0.002   0.005
 -0.006   0.204   0.000   0.137  -0.203   0.000  -0.103   0.161   0.000   0.000  -0.010  -0.009  -0.019
  0.000   0.000   4.117   0.000   0.000  -1.983   0.000   0.000  -0.072   0.086   0.000   0.000   0.000
 -0.058   0.137   0.000   2.734  -0.295   0.000  -0.808   0.258   0.000   0.000   0.010  -0.022  -0.052
  0.066  -0.203   0.000  -0.295   2.595   0.000   0.258  -0.684   0.000   0.000   0.029  -0.015  -0.002
  0.000   0.000  -1.983   0.000   0.000   1.865   0.000   0.000   0.060  -0.071   0.000   0.000   0.000
  0.059  -0.103   0.000  -0.808   0.258   0.000   0.890  -0.222   0.000   0.000  -0.001   0.015   0.046
 -0.067   0.161   0.000   0.258  -0.684   0.000  -0.222   0.781   0.000   0.000  -0.022   0.017  -0.005
  0.000   0.000  -0.072   0.000   0.000   0.060   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.086   0.000   0.000  -0.071   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.010   0.029   0.000  -0.001  -0.022   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.009   0.000  -0.022  -0.015   0.000   0.015   0.017   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.019   0.000  -0.052  -0.002   0.000   0.046  -0.005   0.000   0.000   0.001   0.001   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196421
  Edisp (eV):   -8.23409

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89327.38622 88324.49649************     0.00000    -0.00000    97.15607
  Hartree 98410.38905 98033.09091-86574.11301    -0.00000    -0.00000   108.80975
  E(xc)   -2500.21635 -2504.08868 -2505.42994     0.00000    -0.00000    -0.01050
  Local  ************************178930.82313     0.00000     0.00000  -202.51293
  n-local  -662.62426  -677.12482  -683.51900    -0.00000    -0.00000    -2.49901
  augment   149.12365   159.78370   162.89503     0.00000     0.00000    -1.66516
  Kinetic 10085.56145 10284.82832 10302.43320     0.00001     0.00001     0.29906
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.21073    -8.91896    -7.06041     0.00000    -0.00000     0.30337
  -------------------------------------------------------------------------------------
  Total     -10.33577     2.41364    -7.31205     0.00000     0.00000    -0.11935
  in kB      -4.49443     1.04955    -3.17959     0.00000     0.00000    -0.05190
  external pressure =       -2.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.184E+03 0.297E-11 0.771E+03   -.183E+03 -.392E-12 -.773E+03   -.172E+01 0.000E+00 0.145E+01   0.286E-01 -.192E-12 -.114E-01
   -.149E+03 -.127E-11 -.226E+02   0.150E+03 -.153E-11 0.197E+02   -.627E+00 0.000E+00 0.282E+01   -.161E-01 -.301E-12 0.231E-01
   0.352E+02 -.551E+02 0.137E+03   -.352E+02 0.544E+02 -.141E+03   0.489E-02 0.602E+00 0.356E+01   -.858E-02 0.495E-02 0.552E-01
   0.352E+02 0.551E+02 0.137E+03   -.352E+02 -.544E+02 -.141E+03   0.489E-02 -.602E+00 0.356E+01   -.858E-02 -.495E-02 0.552E-01
   -.107E+03 -.201E-11 0.138E+02   0.107E+03 -.141E-12 -.156E+02   0.556E+00 0.000E+00 0.156E+01   0.987E-02 0.486E-12 0.342E-01
   0.165E+03 -.106E-11 0.113E+04   -.161E+03 0.693E-13 -.113E+04   -.384E+01 0.000E+00 -.818E-01   -.564E-01 -.474E-12 -.864E-02
   -.106E+03 -.117E+03 0.952E+03   0.107E+03 0.116E+03 -.953E+03   -.195E+00 0.591E+00 0.558E+00   -.401E-01 0.320E-01 0.102E-03
   -.106E+03 0.117E+03 0.952E+03   0.107E+03 -.116E+03 -.953E+03   -.195E+00 -.591E+00 0.558E+00   -.401E-01 -.320E-01 0.102E-03
   0.521E+01 -.135E+02 0.882E+02   -.559E+01 0.135E+02 -.900E+02   0.170E+00 -.144E+00 0.145E+01   0.118E-02 -.236E-02 0.114E-02
   0.521E+01 0.135E+02 0.882E+02   -.559E+01 -.135E+02 -.900E+02   0.170E+00 0.144E+00 0.145E+01   0.118E-02 0.236E-02 0.114E-02
   0.598E+01 -.161E-01 -.208E+03   -.720E+01 0.205E+00 0.207E+03   0.124E+01 -.232E+00 0.485E+00   0.190E-02 -.180E-02 0.497E-02
   0.598E+01 0.161E-01 -.208E+03   -.720E+01 -.205E+00 0.207E+03   0.124E+01 0.232E+00 0.485E+00   0.190E-02 0.180E-02 0.497E-02
   0.261E+01 0.376E-14 -.204E+03   -.107E+01 -.923E-12 0.203E+03   -.146E+01 0.000E+00 0.947E+00   0.815E-03 -.800E-13 -.215E-02
   0.139E+02 0.352E-12 -.272E+03   -.138E+02 -.191E-12 0.269E+03   -.101E+00 0.000E+00 0.318E+01   -.377E-02 0.338E-13 0.123E-01
   0.323E+01 -.182E+02 -.160E+03   -.210E+01 0.176E+02 0.159E+03   -.128E+01 0.738E+00 0.311E+00   -.308E-02 0.855E-03 0.247E-02
   0.323E+01 0.182E+02 -.160E+03   -.210E+01 -.176E+02 0.159E+03   -.128E+01 -.738E+00 0.311E+00   -.308E-02 -.855E-03 0.247E-02
   0.871E+01 0.389E+02 -.306E+03   -.511E+01 -.391E+02 0.300E+03   -.341E+01 0.192E+00 0.570E+01   0.963E-02 0.874E-02 0.841E-02
   0.871E+01 -.389E+02 -.306E+03   -.511E+01 0.391E+02 0.300E+03   -.341E+01 -.192E+00 0.570E+01   0.963E-02 -.874E-02 0.841E-02
   0.521E+01 0.882E+01 -.369E+03   -.538E+01 -.687E+01 0.368E+03   0.235E+00 -.191E+01 0.975E+00   -.727E-02 -.125E-02 0.221E-01
   0.521E+01 -.882E+01 -.369E+03   -.538E+01 0.687E+01 0.368E+03   0.235E+00 0.191E+01 0.975E+00   -.727E-02 0.125E-02 0.221E-01
   0.308E+02 0.204E+02 0.730E+03   -.318E+02 -.187E+02 -.734E+03   0.932E+00 -.144E+01 0.370E+01   0.417E-03 0.216E-01 -.120E-01
   0.308E+02 -.204E+02 0.730E+03   -.318E+02 0.187E+02 -.734E+03   0.932E+00 0.144E+01 0.370E+01   0.417E-03 -.216E-01 -.120E-01
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 -----------------------------------------------------------------------------------------------
   0.415E+02 0.183E-10 -.208E+03   0.568E-12 -.426E-12 0.285E-11   -.414E+02 0.000E+00 0.207E+03   -.118E+00 0.379E-12 0.102E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.37506      8.02780      1.48200        -0.063626      0.000000      0.051129
      4.46853      8.02780      5.45895        -0.020538      0.000000      0.037761
      5.29201     13.12307      4.20738         0.069421     -0.078978     -0.167757
      5.29201      2.93253      4.20738         0.069421      0.078978     -0.167757
      1.26733      0.00000      5.17233        -0.144033      0.000000     -0.227276
      2.44834      0.00000      0.06273        -0.000544      0.000000     -0.017954
      2.86240      5.56816      1.21749         0.059839     -0.021098     -0.034819
      2.86240     10.48744      1.21749         0.059839      0.021098     -0.034819
      9.52170     11.95500      2.93031        -0.181287     -0.031851     -0.256528
      9.52170      4.10060      2.93031        -0.181287      0.031851     -0.256528
      1.24642     11.92886      8.60068        -0.003874     -0.060118     -0.070886
      1.24642      4.12674      8.60068        -0.003874      0.060118     -0.070886
      7.64821      0.00000      8.87801         0.104368      0.000000      0.190777
      3.21827      8.02780      9.16406        -0.069445      0.000000      0.111310
      5.49390     12.52214      8.07710        -0.037610      0.143062      0.014351
      5.49390      3.53346      8.07710        -0.037610     -0.143062      0.014351
      8.46291     13.30267      7.25470         0.148379      0.064504     -0.026024
      8.46291      2.75293      7.25470         0.148379     -0.064504     -0.026024
      3.51015     10.77950      7.61318         0.048227     -0.027248     -0.071084
      3.51015      5.27610      7.61318         0.048227      0.027248     -0.071084
      9.26199      5.45969      0.59734        -0.052832      0.342139      0.153672
      9.26199     10.59591      0.59734        -0.052832     -0.342139      0.153672
      4.63955      2.78942      0.94732        -0.214576      0.069867      0.149655
      4.63955     13.26618      0.94732        -0.214576     -0.069867      0.149655
      1.23362      8.02780      5.43496         0.012044      0.000000     -0.096397
      8.28054      8.02780     10.02994        -0.068406      0.000000     -0.174657
      3.47872     14.19689      6.81886         0.245217      0.095636      0.144749
      3.47872      1.85871      6.81886         0.245217     -0.095636      0.144749
      7.02957      0.00000      4.80081        -0.077429      0.000000     -0.068712
      0.00086      0.00000      2.33120        -0.235262      0.000000     -0.324671
      5.45487      6.03717      3.55151         0.062837     -0.050070     -0.009362
      5.45487     10.01843      3.55151         0.062837      0.050070     -0.009362
      3.50737     11.62067      8.87716         0.035128      0.105506      0.031977
      3.50737      4.43493      8.87716         0.035128     -0.105506      0.031977
      8.95078     12.09198      8.00546         0.041336     -0.154262      0.101077
      8.95078      3.96362      8.00546         0.041336      0.154262      0.101077
      7.02293     13.09771      6.93567        -0.082100      0.068495      0.052558
      7.02293      2.95789      6.93567        -0.082100     -0.068495      0.052558
      8.55028     14.44967      8.28221        -0.136111      0.052567     -0.128335
      8.55028      1.60593      8.28221        -0.136111     -0.052567     -0.128335
      3.91645      9.38713      7.96960         0.051601      0.007279     -0.009133
      3.91645      6.66847      7.96960         0.051601     -0.007279     -0.009133
      2.12511     10.82884      7.09400         0.033444      0.077430     -0.072276
      2.12511      5.22676      7.09400         0.033444     -0.077430     -0.072276
      9.31173     13.61981      6.12733        -0.245255      0.003519      0.102195
      9.31173      2.43579      6.12733        -0.245255     -0.003519      0.102195
      4.54944     11.29464      6.69860        -0.110565      0.059497      0.117126
      4.54944      4.76096      6.69860        -0.110565     -0.059497      0.117126
      1.36751      8.02780      8.43713         0.137028      0.000000     -0.018695
      8.25043     10.95064      4.36589         0.028343     -0.047159      0.122649
      8.25043      5.10496      4.36589         0.028343      0.047159      0.122649
      1.48353     13.91818      8.99136         0.022742     -0.071048      0.045975
      1.48353      2.13742      8.99136         0.022742      0.071048      0.045975
      6.32974     10.78051      9.09523         0.053091      0.237250     -0.129797
      6.32974      5.27509      9.09523         0.053091     -0.237250     -0.129797
      1.49745     11.01230      4.06743         0.011092      0.041615     -0.065282
      1.49745      5.04330      4.06743         0.011092     -0.041615     -0.065282
      2.97985      8.02780      2.42497        -0.103645      0.000000      0.003787
      4.95631      4.11894      0.41198        -0.053894      0.082775     -0.083790
      4.95631     11.93666      0.41198        -0.053894     -0.082775     -0.083790
      9.47748      3.98466      0.84649         0.109664     -0.041420     -0.179192
      9.47748     12.07094      0.84649         0.109664      0.041420     -0.179192
      0.67257      6.02592     -0.30283         0.175300     -0.196229     -0.001861
      0.67257     10.02968     -0.30283         0.175300      0.196229     -0.001861
      7.90576      5.77443      0.14006        -0.148086     -0.131026     -0.100798
      7.90576     10.28117      0.14006        -0.148086      0.131026     -0.100798
      4.16828      1.87289     -0.10560        -0.079020      0.000343      0.157996
      4.16828     14.18271     -0.10560        -0.079020     -0.000343      0.157996
      5.80762      2.21256      1.67656         0.201541     -0.116318      0.103603
      5.80762     13.84304      1.67656         0.201541      0.116318      0.103603
      9.45050      6.03133      2.02362         0.115342      0.055387      0.058611
      9.45050     10.02427      2.02362         0.115342     -0.055387      0.058611
      3.54214      2.95412      2.02883         0.383972     -0.000388     -0.163709
      3.54214     13.10148      2.02883         0.383972      0.000388     -0.163709
      4.91924      8.02780     10.44889        -0.038629      0.000000     -0.037826
      6.18084      0.00000     10.29262         0.030474      0.000000     -0.041588
     -0.52799      0.00000     10.53623         0.000465      0.000000      0.155281
      1.30360      2.53149      3.01260        -0.213412      0.196313      0.281147
      1.30360     13.52411      3.01260        -0.213412     -0.196313      0.281147
      5.77374     13.47849      9.86302        -0.036425     -0.082103     -0.145638
      5.77374      2.57711      9.86302        -0.036425      0.082103     -0.145638
      0.74879     10.58544     10.06665         0.054696     -0.086869     -0.049199
      0.74879      5.47016     10.06665         0.054696      0.086869     -0.049199
      8.04011      2.63220      2.94422        -0.098948      0.030734      0.045898
      8.04011     13.42340      2.94422        -0.098948     -0.030734      0.045898
      5.81622      0.00000      7.71790        -0.102568      0.000000      0.379286
      1.28023      8.02780      7.42047        -0.012624      0.000000     -0.130823
      0.46542      8.02780      8.82874        -0.172318      0.000000      0.058499
      7.31763     10.73247      4.06180         0.112664     -0.033145     -0.024390
      7.31763      5.32313      4.06180         0.112664      0.033145     -0.024390
      8.69628     10.08137      4.33150        -0.097375      0.011580      0.034533
      8.69628      5.97423      4.33150        -0.097375     -0.011580      0.034533
      2.17533     14.21010      8.31102        -0.011823     -0.029813      0.039338
      2.17533      1.84550      8.31102        -0.011823      0.029813      0.039338
      0.61034     14.33052      8.73294         0.027714     -0.065157      0.043626
      0.61034      1.72508      8.73294         0.027714      0.065157      0.043626
      7.26716     10.55004      8.93584        -0.038456      0.102082     -0.060049
      7.26716      5.50556      8.93584        -0.038456     -0.102082     -0.060049
      5.82649      9.94910      8.98931        -0.025238      0.096668     -0.025831
      5.82649      6.10650      8.98931        -0.025238     -0.096668     -0.025831
      1.40307     10.10550      4.44184         0.014370      0.045867      0.047270
      1.40307      5.95010      4.44184         0.014370     -0.045867      0.047270
      1.87924     11.56742      4.76815         0.000669     -0.063280      0.048302
      1.87924      4.48818      4.76815         0.000669      0.063280      0.048302
      2.34170      8.02780      3.16682         0.065971      0.000000     -0.060218
      3.88001      8.02780      2.80681        -0.002347      0.000000      0.033888
      4.71737      8.02780     11.40587         0.059240      0.000000      0.004562
      5.91547      8.02780     10.36022        -0.028449      0.000000     -0.015200
      5.45660      0.00000      8.63989        -0.192257      0.000000      0.148065
     -0.80341      0.00000     11.47152         0.064931      0.000000     -0.231610
      5.42515      0.00000     10.90382         0.260948      0.000000     -0.042237
      0.44948      0.00000     10.50895        -0.251088      0.000000     -0.008568
      2.17941      2.66460      2.48953         0.091711      0.056304      0.073123
      2.17941     13.39100      2.48953         0.091711     -0.056304      0.073123
      0.87022      1.74485      2.59638         0.134296      0.031084      0.098209
      0.87022     14.31075      2.59638         0.134296     -0.031084      0.098209
      5.81728     12.91702     10.65725         0.061978      0.136565     -0.156687
      5.81728      3.13858     10.65725         0.061978     -0.136565     -0.156687
      6.00065     14.44025     10.08673        -0.098564     -0.169241      0.043007
      6.00065      1.61535     10.08673        -0.098564      0.169241      0.043007
      0.03455      9.90212      9.92693         0.145556      0.133508      0.159737
      0.03455      6.15348      9.92693         0.145556     -0.133508      0.159737
      1.47097     10.10244     10.53261        -0.165664      0.061729     -0.023046
      1.47097      5.95316     10.53261        -0.165664     -0.061729     -0.023046
      8.44679      1.75398      2.75297        -0.118537      0.010004      0.051854
      8.44679     14.30162      2.75297        -0.118537     -0.010004      0.051854
      7.28858      2.66388      2.27286        -0.063237      0.017564     -0.064625
      7.28858     13.39172      2.27286        -0.063237     -0.017564     -0.064625
      6.60417      0.00000      6.01744         0.131879      0.000000     -0.035516
      4.97700      0.00000      7.18077         0.261298      0.000000     -0.046680
 -----------------------------------------------------------------------------------
    total drift:                               -0.004995      0.000000      0.001080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.8394378364 eV

  energy  without entropy=     -668.7909045822  energy(sigma->0) =     -668.81517121
 
 d Force = 0.7897939E-01[ 0.606E-01, 0.973E-01]  d Energy = 0.7967393E-01-0.695E-03
 d Force =-0.1884280E+02[-0.186E+02,-0.191E+02]  d Ewald  =-0.1884304E+02 0.241E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.079674  1 .order   -0.078979   -0.097343   -0.060616
  (g-gl).g = 0.359E+00      g.g   = 0.438E+00  gl.gl    = 0.572E+00
 g(Force)  = 0.438E+00   g(Stress)= 0.000E+00 ortho     =-0.532E-02
 gamma     =   0.62766
 trial     =   0.22396
 opt step  =   0.59358  (harmonic =   0.59358) maximal distance =0.06895194
 next E    =  -668.888763   (d E  =  -0.12900)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1163125E+00  (-0.8183687E+01)
 number of electron     560.0000008 magnetization 
 augmentation part       34.6553247 magnetization 

  free energy =  -0.660489029530E+03  energy without entropy=  -0.660443582220E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2227970E+00  (-0.2521556E+00)
 number of electron     560.0000007 magnetization 
 augmentation part       34.5154528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5849
  0.5849

  free energy =  -0.660711826487E+03  energy without entropy=  -0.660653306090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.5142127E-01  (-0.2232596E+00)
 number of electron     560.0000008 magnetization 
 augmentation part       34.7798877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5526
  0.8452  0.2599

  free energy =  -0.660763247760E+03  energy without entropy=  -0.660748987251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.5292619E-02  (-0.1167988E+00)
 number of electron     560.0000009 magnetization 
 augmentation part       34.5209195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4193
  0.8714  0.2520  0.1347

  free energy =  -0.660757955141E+03  energy without entropy=  -0.660700399993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.8642308E-01  (-0.1562849E-01)
 number of electron     560.0000008 magnetization 
 augmentation part       34.6303981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6637
  1.0686  1.0686  0.3701  0.1476

  free energy =  -0.660671532061E+03  energy without entropy=  -0.660624721070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4188072E-01  (-0.9245932E-01)
 number of electron     560.0000006 magnetization 
 augmentation part       34.5523614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  1.7740  1.0521  0.3793  0.3793  0.1472

  free energy =  -0.660713412780E+03  energy without entropy=  -0.660671076226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5192808E-01  (-0.3790104E-01)
 number of electron     560.0000007 magnetization 
 augmentation part       34.6759162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.1116  1.0540  0.7555  0.3727  0.3727  0.1463

  free energy =  -0.660661484702E+03  energy without entropy=  -0.660621927252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3664485E-02  (-0.1508920E-02)
 number of electron     560.0000007 magnetization 
 augmentation part       34.6100076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.1503  0.9435  0.7829  0.7829  0.3693  0.3693  0.1463

  free energy =  -0.660657820217E+03  energy without entropy=  -0.660609560716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.5554556E-04  (-0.6716874E-03)
 number of electron     560.0000007 magnetization 
 augmentation part       34.6100076 magnetization 

  free energy =  -0.660657875763E+03  energy without entropy=  -0.660610523101E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4029       2 -39.0953       3 -38.5745       4 -38.5745       5 -39.6603
       6 -38.0361       7 -37.2802       8 -37.2802       9 -41.7099      10 -41.7099
      11 -44.7483      12 -44.7483      13 -44.9434      14 -44.8646      15 -44.8424
      16 -44.8424      17 -99.6287      18 -99.6287      19-100.1675      20-100.1675
      21 -96.0682      22 -96.0682      23 -96.1346      24 -96.1346      25 -97.0802
      26 -98.3523      27 -97.8751      28 -97.8751      29 -98.8944      30 -96.6883
      31 -95.9114      32 -95.9114      33 -79.7629      34 -79.7629      35 -79.2557
      36 -79.2557      37 -79.4322      38 -79.4322      39 -79.5101      40 -79.5101
      41 -80.0056      42 -80.0056      43 -79.7775      44 -79.7775      45 -78.7951
      46 -78.7951      47 -79.5978      48 -79.5978      49 -79.9148      50 -78.0427
      51 -78.0427      52 -80.1195      53 -80.1195      54 -80.6018      55 -80.6018
      56 -78.6986      57 -78.6986      58 -77.8794      59 -75.6102      60 -75.6102
      61 -75.8747      62 -75.8747      63 -75.7123      64 -75.7123      65 -75.7004
      66 -75.7004      67 -75.7969      68 -75.7969      69 -75.9289      70 -75.9289
      71 -75.9032      72 -75.9032      73 -75.9954      74 -75.9954      75 -81.2332
      76 -79.5583      77 -81.1333      78 -77.3996      79 -77.3996      80 -80.6895
      81 -80.6895      82 -80.9464      83 -80.9464      84 -77.4573      85 -77.4573
      86 -80.3672      87 -42.4884      88 -43.3282      89 -41.1653      90 -41.1653
      91 -42.0246      92 -42.0246      93 -43.1110      94 -43.1110      95 -43.4635
      96 -43.4635      97 -44.1676      98 -44.1676      99 -44.2774     100 -44.2774
     101 -42.1662     102 -42.1662     103 -42.5773     104 -42.5773     105 -41.8279
     106 -41.7301     107 -44.8410     108 -44.3497     109 -44.0373     110 -44.8743
     111 -44.3638     112 -44.7672     113 -40.0194     114 -40.0194     115 -41.1434
     116 -41.1434     117 -44.7246     118 -44.7246     119 -43.6262     120 -43.6262
     121 -44.0985     122 -44.0985     123 -44.5955     124 -44.5955     125 -41.0907
     126 -41.0907     127 -40.3310     128 -40.3310     129 -42.4970     130 -43.6328
 
 
 
 E-fermi :  -1.9772     XC(G=0):  -4.1986     alpha+bet : -3.1975

 Fermi energy:        -1.9771985062

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3514      2.00000
      2     -31.8311      2.00000
      3     -31.2907      2.00000
      4     -31.2907      2.00000
      5     -30.7504      2.00000
      6     -30.1200      2.00000
      7     -30.0106      2.00000
      8     -30.0094      2.00000
      9     -28.7136      2.00000
     10     -28.7043      2.00000
     11     -27.9653      2.00000
     12     -27.9608      2.00000
     13     -25.7143      2.00000
     14     -25.6636      2.00000
     15     -25.5061      2.00000
     16     -25.4970      2.00000
     17     -25.3771      2.00000
     18     -25.2916      2.00000
     19     -25.2058      2.00000
     20     -25.1707      2.00000
     21     -25.0543      2.00000
     22     -24.7494      2.00000
     23     -24.7317      2.00000
     24     -24.7086      2.00000
     25     -24.6902      2.00000
     26     -24.5270      2.00000
     27     -24.5257      2.00000
     28     -24.5242      2.00000
     29     -24.4949      2.00000
     30     -24.4948      2.00000
     31     -24.4468      2.00000
     32     -24.3125      2.00000
     33     -24.1597      2.00000
     34     -24.1593      2.00000
     35     -23.9851      2.00000
     36     -23.9842      2.00000
     37     -23.7274      2.00000
     38     -23.7217      2.00000
     39     -23.6866      2.00000
     40     -23.6567      2.00000
     41     -23.5452      2.00000
     42     -23.3517      2.00000
     43     -23.3501      2.00000
     44     -22.7100      2.00000
     45     -22.7097      2.00000
     46     -22.5757      2.00000
     47     -22.1462      2.00000
     48     -22.1317      2.00000
     49     -21.9451      2.00000
     50     -21.9412      2.00000
     51     -20.5398      2.00000
     52     -20.5384      2.00000
     53     -20.4485      2.00000
     54     -20.4478      2.00000
     55     -20.3871      2.00000
     56     -20.3834      2.00000
     57     -20.3360      2.00000
     58     -20.3352      2.00000
     59     -20.1154      2.00000
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     65     -17.4995      2.00000
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     80     -14.7689      2.00000
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     87     -14.0686      2.00000
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     95     -13.5962      2.00000
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     16     -25.4971      2.00000
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     21     -25.0543      2.00000
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     27     -24.5259      2.00000
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     31     -24.4461      2.00000
     32     -24.3124      2.00000
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    276      -2.1268      1.99998
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    278      -2.0594      1.97999
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    280      -2.0017      1.51168
    281      -1.8282      0.00003
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    292       1.3521      0.00000
    293       1.4875      0.00000
    294       1.4920      0.00000
    295       1.7885      0.00000
    296       1.8877      0.00000
    297       1.9876      0.00000
    298       2.0210      0.00000
    299       2.1007      0.00000
    300       2.1247      0.00000
    301       2.1584      0.00000
    302       2.2667      0.00000
    303       2.3678      0.00000
    304       2.4197      0.00000
    305       2.5048      0.00000
    306       2.5442      0.00000
    307       2.6172      0.00000
    308       2.7010      0.00000
    309       2.7020      0.00000
    310       2.7143      0.00000
    311       2.7702      0.00000
    312       2.8112      0.00000
    313       2.8449      0.00000
    314       2.8767      0.00000
    315       2.9817      0.00000
    316       2.9859      0.00000
    317       3.0100      0.00000
    318       3.0395      0.00000
    319       3.0702      0.00000
    320       3.1094      0.00000
    321       3.1874      0.00000
    322       3.1881      0.00000
    323       3.2154      0.00000
    324       3.2333      0.00000
    325       3.3595      0.00000
    326       3.3657      0.00000
    327       3.3814      0.00000
    328       3.4440      0.00000
    329       3.4573      0.00000
    330       3.4786      0.00000
    331       3.4916      0.00000
    332       3.5243      0.00000
    333       3.5664      0.00000
    334       3.6160      0.00000
    335       3.6782      0.00000
    336       3.7129      0.00000
    337       3.7294      0.00000
    338       3.7319      0.00000
    339       3.7778      0.00000
    340       3.8279      0.00000
    341       3.8559      0.00000
    342       3.8953      0.00000
    343       3.9204      0.00000
    344       3.9339      0.00000
    345       3.9681      0.00000
    346       3.9962      0.00000
    347       4.0207      0.00000
    348       4.0402      0.00000
    349       4.0801      0.00000
    350       4.1175      0.00000
    351       4.1477      0.00000
    352       4.1863      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.307   0.000  -0.002   0.002   0.000  -0.002   0.002
 -0.307  -1.857   0.000  -0.004   0.004   0.000  -0.004   0.004
  0.000   0.000 -17.277  -0.000  -0.000 -17.012  -0.000  -0.000
 -0.002  -0.004  -0.000 -17.295  -0.003  -0.000 -17.029  -0.003
  0.002   0.004  -0.000  -0.003 -17.296  -0.000  -0.003 -17.031
  0.000   0.000 -17.012  -0.000  -0.000 -16.744  -0.000  -0.000
 -0.002  -0.004  -0.000 -17.029  -0.003  -0.000 -16.761  -0.003
  0.002   0.004  -0.000  -0.003 -17.031  -0.000  -0.003 -16.762
 -0.000  -0.000   0.003   0.000   0.000   0.003   0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.004  -0.001  -0.000  -0.004  -0.002  -0.000  -0.004  -0.002
 -0.002  -0.001   0.000   0.003  -0.003   0.000   0.003  -0.003
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.060   0.063   0.000   0.061  -0.064   0.000   0.000   0.003   0.002   0.005
 -0.006   0.205   0.000   0.143  -0.205   0.000  -0.108   0.164   0.000   0.000  -0.010  -0.009  -0.019
  0.000   0.000   4.122   0.000   0.000  -1.989   0.000   0.000  -0.072   0.087   0.000   0.000   0.000
 -0.060   0.143   0.000   2.737  -0.282   0.000  -0.811   0.247   0.000   0.000   0.011  -0.022  -0.053
  0.063  -0.205   0.000  -0.282   2.602   0.000   0.247  -0.691   0.000   0.000   0.029  -0.015  -0.002
  0.000   0.000  -1.989   0.000   0.000   1.871   0.000   0.000   0.060  -0.072   0.000   0.000   0.000
  0.061  -0.108   0.000  -0.811   0.247   0.000   0.894  -0.213   0.000   0.000  -0.002   0.015   0.046
 -0.064   0.164   0.000   0.247  -0.691   0.000  -0.213   0.788   0.000   0.000  -0.023   0.017  -0.004
  0.000   0.000  -0.072   0.000   0.000   0.060   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.087   0.000   0.000  -0.072   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.011   0.029   0.000  -0.002  -0.023   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.009   0.000  -0.022  -0.015   0.000   0.015   0.017   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.019   0.000  -0.053  -0.002   0.000   0.046  -0.004   0.000   0.000   0.001   0.001   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196405
  Edisp (eV):   -8.23093

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89330.38045 88353.50731************    -0.00000    -0.00000   109.48145
  Hartree 98422.69527 98074.95224-86587.68845    -0.00000    -0.00000   115.61452
  E(xc)   -2500.14670 -2503.91504 -2505.27476    -0.00000     0.00000    -0.00939
  Local  ************************178947.53639    -0.00000     0.00000  -220.20653
  n-local  -661.71418  -677.63365  -683.50141    -0.00000    -0.00000    -2.56328
  augment   149.19342   159.76339   163.00785     0.00000    -0.00000    -1.81341
  Kinetic 10085.10351 10285.07852 10302.32880     0.00000    -0.00000    -1.50320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.23025    -8.86686    -7.07277     0.00000    -0.00000     0.27474
  -------------------------------------------------------------------------------------
  Total     -10.44052     1.63275    -6.14796     0.00000     0.00000    -0.72509
  in kB      -4.53998     0.70999    -2.67340     0.00000     0.00000    -0.31530
  external pressure =       -2.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.187E+03 -.262E-11 0.766E+03   -.186E+03 -.346E-13 -.767E+03   -.167E+01 0.000E+00 0.149E+01   0.850E-01 -.152E-11 0.976E-01
   -.150E+03 0.178E-11 -.212E+02   0.150E+03 -.286E-13 0.181E+02   -.672E+00 0.000E+00 0.275E+01   -.704E-01 -.130E-12 0.306E+00
   0.344E+02 -.565E+02 0.136E+03   -.344E+02 0.558E+02 -.141E+03   -.361E-01 0.655E+00 0.359E+01   -.246E-01 -.471E-01 0.389E+00
   0.344E+02 0.565E+02 0.136E+03   -.344E+02 -.558E+02 -.141E+03   -.361E-01 -.655E+00 0.359E+01   -.246E-01 0.471E-01 0.389E+00
   -.109E+03 0.113E-12 0.131E+02   0.108E+03 0.253E-13 -.152E+02   0.638E+00 0.000E+00 0.161E+01   0.146E-01 -.542E-12 0.250E+00
   0.165E+03 -.101E-11 0.113E+04   -.160E+03 -.568E-13 -.113E+04   -.384E+01 0.000E+00 -.122E+00   -.293E+00 0.403E-12 -.267E-01
   -.108E+03 -.118E+03 0.955E+03   0.108E+03 0.117E+03 -.956E+03   -.183E+00 0.636E+00 0.498E+00   -.156E+00 0.176E+00 0.111E+00
   -.108E+03 0.118E+03 0.955E+03   0.108E+03 -.117E+03 -.956E+03   -.183E+00 -.636E+00 0.498E+00   -.156E+00 -.176E+00 0.111E+00
   0.512E+01 -.135E+02 0.887E+02   -.556E+01 0.136E+02 -.905E+02   0.196E+00 -.207E+00 0.146E+01   0.628E-02 -.151E-01 0.418E-01
   0.512E+01 0.135E+02 0.887E+02   -.556E+01 -.136E+02 -.905E+02   0.196E+00 0.207E+00 0.146E+01   0.628E-02 0.151E-01 0.418E-01
   0.570E+01 -.170E-01 -.208E+03   -.698E+01 0.231E+00 0.207E+03   0.131E+01 -.231E+00 0.468E+00   0.104E-01 -.406E-01 0.481E-01
   0.570E+01 0.170E-01 -.208E+03   -.698E+01 -.231E+00 0.207E+03   0.131E+01 0.231E+00 0.468E+00   0.104E-01 0.406E-01 0.481E-01
   0.100E+01 0.535E-12 -.204E+03   0.412E+00 0.527E-14 0.203E+03   -.115E+01 0.000E+00 0.109E+01   0.160E-02 -.218E-12 0.183E-01
   0.133E+02 -.269E-12 -.272E+03   -.132E+02 0.265E-14 0.269E+03   -.548E-01 0.000E+00 0.328E+01   -.253E-01 0.146E-12 0.898E-01
   0.300E+01 -.181E+02 -.159E+03   -.195E+01 0.176E+02 0.158E+03   -.120E+01 0.684E+00 0.287E+00   -.110E-01 -.199E-01 0.400E-01
   0.300E+01 0.181E+02 -.159E+03   -.195E+01 -.176E+02 0.158E+03   -.120E+01 -.684E+00 0.287E+00   -.110E-01 0.199E-01 0.400E-01
   0.113E+02 0.435E+02 -.305E+03   -.750E+01 -.433E+02 0.300E+03   -.390E+01 -.435E+00 0.603E+01   0.295E-01 -.261E-01 0.122E+00
   0.113E+02 -.435E+02 -.305E+03   -.750E+01 0.433E+02 0.300E+03   -.390E+01 0.435E+00 0.603E+01   0.295E-01 0.261E-01 0.122E+00
   0.492E+01 0.104E+02 -.371E+03   -.498E+01 -.836E+01 0.369E+03   0.421E+00 -.186E+01 0.121E+01   -.454E-01 -.108E+00 0.218E+00
   0.492E+01 -.104E+02 -.371E+03   -.498E+01 0.836E+01 0.369E+03   0.421E+00 0.186E+01 0.121E+01   -.454E-01 0.108E+00 0.218E+00
   0.314E+02 0.218E+02 0.730E+03   -.324E+02 -.201E+02 -.734E+03   0.983E+00 -.192E+01 0.373E+01   0.192E-01 0.684E-01 0.219E-01
   0.314E+02 -.218E+02 0.730E+03   -.324E+02 0.201E+02 -.734E+03   0.983E+00 0.192E+01 0.373E+01   0.192E-01 -.684E-01 0.219E-01
   -.334E+02 0.462E+02 0.670E+03   0.353E+02 -.446E+02 -.674E+03   -.176E+01 -.148E+01 0.435E+01   -.834E-01 0.208E-01 0.204E+00
   -.334E+02 -.462E+02 0.670E+03   0.353E+02 0.446E+02 -.674E+03   -.176E+01 0.148E+01 0.435E+01   -.834E-01 -.208E-01 0.204E+00
   0.144E+03 0.226E-11 -.430E+02   -.145E+03 0.916E-15 0.424E+02   0.489E+00 0.000E+00 0.247E+00   -.482E-02 0.220E-12 0.246E+00
   0.381E+02 0.102E-11 -.824E+03   -.386E+02 -.194E-13 0.824E+03   0.291E+00 0.000E+00 -.966E+00   0.130E+00 0.129E-11 0.103E+00
   0.150E+02 -.930E+02 -.262E+03   -.152E+02 0.931E+02 0.261E+03   0.531E+00 0.598E-01 0.127E+01   0.533E-02 -.380E-01 0.187E+00
   0.150E+02 0.930E+02 -.262E+03   -.152E+02 -.931E+02 0.261E+03   0.531E+00 -.598E-01 0.127E+01   0.533E-02 0.380E-01 0.187E+00
   0.384E+02 0.348E-12 0.180E+03   -.367E+02 0.267E-14 -.185E+03   -.197E+01 0.000E+00 0.496E+01   0.634E-01 -.449E-12 0.209E+00
   0.467E+02 0.258E-11 0.623E+03   -.471E+02 0.888E-14 -.624E+03   0.238E+00 0.000E+00 0.338E+00   0.294E-02 0.129E-13 0.150E+00
   -.332E+02 -.642E+02 0.285E+03   0.327E+02 0.641E+02 -.286E+03   0.514E+00 0.388E-01 0.752E+00   0.471E-02 0.662E-01 0.218E+00
   -.332E+02 0.642E+02 0.285E+03   0.327E+02 -.641E+02 -.286E+03   0.514E+00 -.388E-01 0.752E+00   0.471E-02 -.662E-01 0.218E+00
   0.927E+01 -.145E+03 -.865E+03   -.794E+01 0.167E+03 0.902E+03   -.129E+01 -.218E+02 -.368E+02   -.579E-01 -.154E+00 0.138E+00
   0.927E+01 0.145E+03 -.865E+03   -.794E+01 -.167E+03 0.902E+03   -.129E+01 0.218E+02 -.368E+02   -.579E-01 0.154E+00 0.138E+00
   -.425E+02 0.278E+03 -.563E+03   0.472E+02 -.313E+03 0.580E+03   -.480E+01 0.350E+02 -.178E+02   0.559E-01 -.702E-01 0.141E+00
   -.425E+02 -.278E+03 -.563E+03   0.472E+02 0.313E+03 0.580E+03   -.480E+01 -.350E+02 -.178E+02   0.559E-01 0.702E-01 0.141E+00
   0.215E+03 0.638E+02 -.184E+03   -.252E+03 -.678E+02 0.166E+03   0.369E+02 0.407E+01 0.178E+02   -.151E-02 -.212E-01 0.132E+00
   0.215E+03 -.638E+02 -.184E+03   -.252E+03 0.678E+02 0.166E+03   0.369E+02 -.407E+01 0.178E+02   -.151E-02 0.212E-01 0.132E+00
   -.220E+02 -.144E+03 -.642E+03   0.266E+02 0.165E+03 0.666E+03   -.482E+01 -.211E+02 -.240E+02   0.222E-01 -.411E-01 0.667E-01
   -.220E+02 0.144E+03 -.642E+03   0.266E+02 -.165E+03 0.666E+03   -.482E+01 0.211E+02 -.240E+02   0.222E-01 0.411E-01 0.667E-01
   -.111E+03 0.208E+03 -.503E+03   0.127E+03 -.244E+03 0.507E+03   -.163E+02 0.359E+02 -.377E+01   -.109E+00 -.933E-01 0.318E+00
   -.111E+03 -.208E+03 -.503E+03   0.127E+03 0.244E+03 0.507E+03   -.163E+02 -.359E+02 -.377E+01   -.109E+00 0.933E-01 0.318E+00
   0.259E+03 0.127E+02 -.181E+03   -.301E+03 -.164E+02 0.157E+03   0.420E+02 0.384E+01 0.239E+02   0.189E-01 -.878E-01 0.211E+00
   0.259E+03 -.127E+02 -.181E+03   -.301E+03 0.164E+02 0.157E+03   0.420E+02 -.384E+01 0.239E+02   0.189E-01 0.878E-01 0.211E+00
   -.165E+03 -.469E+02 0.735E+02   0.196E+03 0.574E+02 -.116E+03   -.305E+02 -.104E+02 0.421E+02   0.292E-01 -.934E-02 0.170E+00
   -.165E+03 0.469E+02 0.735E+02   0.196E+03 -.574E+02 -.116E+03   -.305E+02 0.104E+02 0.421E+02   0.292E-01 0.934E-02 0.170E+00
   -.191E+03 -.484E+02 -.349E+02   0.222E+03 0.599E+02 -.128E+01   -.306E+02 -.113E+02 0.362E+02   -.535E-01 -.589E-01 0.190E+00
   -.191E+03 0.484E+02 -.349E+02   0.222E+03 -.599E+02 -.128E+01   -.306E+02 0.113E+02 0.362E+02   -.535E-01 0.589E-01 0.190E+00
   0.885E+02 0.740E-12 -.553E+03   -.648E+02 0.467E-14 0.564E+03   -.243E+02 0.000E+00 -.113E+02   0.171E+00 0.670E-12 0.426E+00
   0.330E+02 0.575E+02 0.634E+01   -.221E+02 -.213E+02 0.897E+01   -.108E+02 -.362E+02 -.153E+02   0.429E-01 -.398E-01 0.140E+00
   0.330E+02 -.575E+02 0.634E+01   -.221E+02 0.213E+02 0.897E+01   -.108E+02 0.362E+02 -.153E+02   0.429E-01 0.398E-01 0.140E+00
   -.963E+02 -.365E+02 -.749E+03   0.105E+03 0.221E+02 0.781E+03   -.856E+01 0.143E+02 -.315E+02   0.367E-02 -.593E-01 0.827E-01
   -.963E+02 0.365E+02 -.749E+03   0.105E+03 -.221E+02 0.781E+03   -.856E+01 -.143E+02 -.315E+02   0.367E-02 0.593E-01 0.827E-01
   -.749E+02 0.456E+02 -.685E+03   0.611E+02 -.114E+02 0.698E+03   0.139E+02 -.340E+02 -.139E+02   -.419E-01 -.778E-01 0.129E+00
   -.749E+02 -.456E+02 -.685E+03   0.611E+02 0.114E+02 0.698E+03   0.139E+02 0.340E+02 -.139E+02   -.419E-01 0.778E-01 0.129E+00
   -.244E+02 0.204E+02 0.143E+03   0.182E+02 -.118E+02 -.182E+03   0.624E+01 -.842E+01 0.386E+02   -.566E-03 -.352E-01 0.150E+00
   -.244E+02 -.204E+02 0.143E+03   0.182E+02 0.118E+02 -.182E+03   0.624E+01 0.842E+01 0.386E+02   -.566E-03 0.352E-01 0.150E+00
   -.333E+02 -.215E-11 0.476E+03   0.239E+02 0.116E-14 -.520E+03   0.958E+01 0.000E+00 0.429E+02   -.646E-01 -.462E-12 0.116E+00
   -.114E+03 -.246E+03 0.862E+03   0.128E+03 0.288E+03 -.881E+03   -.143E+02 -.428E+02 0.195E+02   0.433E-01 0.190E+00 -.117E-02
   -.114E+03 0.246E+03 0.862E+03   0.128E+03 -.288E+03 -.881E+03   -.143E+02 0.428E+02 0.195E+02   0.433E-01 -.190E+00 -.117E-02
   -.341E+01 0.317E+03 0.724E+03   0.840E+01 -.359E+03 -.726E+03   -.497E+01 0.426E+02 0.176E+01   0.283E-01 0.502E-01 0.369E-01
   -.341E+01 -.317E+03 0.724E+03   0.840E+01 0.359E+03 -.726E+03   -.497E+01 -.426E+02 0.176E+01   0.283E-01 -.502E-01 0.369E-01
   -.181E+03 -.113E+03 0.998E+03   0.212E+03 0.133E+03 -.103E+04   -.311E+02 -.199E+02 0.324E+02   -.132E-01 0.676E-01 -.228E-01
   -.181E+03 0.113E+03 0.998E+03   0.212E+03 -.133E+03 -.103E+04   -.311E+02 0.199E+02 0.324E+02   -.132E-01 -.676E-01 -.228E-01
   0.301E+03 -.265E+02 0.866E+03   -.347E+03 0.341E+02 -.884E+03   0.458E+02 -.775E+01 0.175E+02   0.626E-01 0.838E-01 0.198E-02
   0.301E+03 0.265E+02 0.866E+03   -.347E+03 -.341E+02 -.884E+03   0.458E+02 0.775E+01 0.175E+02   0.626E-01 -.838E-01 0.198E-02
   0.286E+02 0.163E+03 0.967E+03   -.409E+02 -.191E+03 -.100E+04   0.122E+02 0.278E+02 0.355E+02   -.917E-01 -.493E-01 -.851E-01
   0.286E+02 -.163E+03 0.967E+03   -.409E+02 0.191E+03 -.100E+04   0.122E+02 -.278E+02 0.355E+02   -.917E-01 0.493E-01 -.851E-01
   -.208E+03 0.196E+03 0.489E+03   0.240E+03 -.217E+03 -.472E+03   -.313E+02 0.208E+02 -.176E+02   0.122E+00 -.925E-02 0.219E+00
   -.208E+03 -.196E+03 0.489E+03   0.240E+03 0.217E+03 -.472E+03   -.313E+02 -.208E+02 -.176E+02   0.122E+00 0.925E-02 0.219E+00
   -.592E+01 -.156E+03 0.252E+03   0.109E+02 0.175E+03 -.219E+03   -.490E+01 -.197E+02 -.324E+02   0.189E-01 0.530E-01 0.774E-01
   -.592E+01 0.156E+03 0.252E+03   0.109E+02 -.175E+03 -.219E+03   -.490E+01 0.197E+02 -.324E+02   0.189E-01 -.530E-01 0.774E-01
   0.128E+03 0.336E+02 0.331E+03   -.149E+03 -.276E+02 -.307E+03   0.212E+02 -.609E+01 -.249E+02   -.167E+00 0.729E-01 0.261E+00
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 -----------------------------------------------------------------------------------------------
   0.399E+02 0.358E-10 -.222E+03   -.199E-12 -.657E-13 0.953E-12   -.393E+02 0.000E+00 0.210E+03   -.597E+00 -.395E-11 0.120E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39306      8.02780      1.49485        -0.102293      0.000000      0.054767
      4.44823      8.02780      5.45505        -0.009727      0.000000      0.041486
      5.28444     13.12528      4.21599         0.089434     -0.090663     -0.191406
      5.28444      2.93032      4.21599         0.089434      0.090663     -0.191406
      1.28895      0.00000      5.17632        -0.162954      0.000000     -0.254542
      2.42712      0.00000      0.05318         0.026789      0.000000     -0.027098
      2.86908      5.56821      1.21132         0.065717     -0.014624     -0.039989
      2.86908     10.48739      1.21132         0.065717      0.014624     -0.039989
      9.52684     11.95407      2.92273        -0.205477     -0.032380     -0.269252
      9.52684      4.10153      2.92273        -0.205477      0.032380     -0.269252
      1.24930     11.93002      8.59795         0.015694     -0.070294     -0.080807
      1.24930      4.12558      8.59795         0.015694      0.070294     -0.080807
      7.62743      0.00000      8.87066         0.282677      0.000000      0.222858
      3.21231      8.02780      9.16193         0.010274      0.000000      0.003251
      5.47837     12.54296      8.06406        -0.043652      0.106698      0.002532
      5.47837      3.51264      8.06406        -0.043652     -0.106698      0.002532
      8.46652     13.30539      7.24957        -0.143826     -0.216703      0.418863
      8.46652      2.75021      7.24957        -0.143826      0.216703      0.418863
      3.50554     10.77733      7.60498         0.301594      0.030191     -0.027991
      3.50554      5.27827      7.60498         0.301594     -0.030191     -0.027991
      9.26668      5.47208      0.59472        -0.013975     -0.134494      0.058649
      9.26668     10.58352      0.59472        -0.013975      0.134494      0.058649
      4.63706      2.78560      0.95260        -0.042831      0.120517      0.201063
      4.63706     13.27000      0.95260        -0.042831     -0.120517      0.201063
      1.21386      8.02780      5.44156         0.012806      0.000000     -0.116126
      8.29229      8.02780     10.02683        -0.068676      0.000000     -0.173798
      3.50720     14.19613      6.84220         0.250390      0.124655      0.141649
      3.50720      1.85947      6.84220         0.250390     -0.124655      0.141649
      7.04494      0.00000      4.79177        -0.180856      0.000000      0.213283
     -0.00640      0.00000      2.33440        -0.247455      0.000000     -0.334259
      5.45494      6.03150      3.55966         0.058269     -0.034557     -0.016016
      5.45494     10.02410      3.55966         0.058269      0.034557     -0.016016
      3.50219     11.62843      8.86469        -0.023437      0.037507      0.033136
      3.50219      4.42717      8.86469        -0.023437     -0.037507      0.033136
      8.95792     12.09047      8.00358        -0.076466     -0.015330     -0.024135
      8.95792      3.96513      8.00358        -0.076466      0.015330     -0.024135
      7.02382     13.09917      6.92826         0.060842      0.059290      0.051118
      7.02382      2.95643      6.92826         0.060842     -0.059290      0.051118
      8.54667     14.44633      8.27802        -0.156613      0.202853     -0.003138
      8.54667      1.60927      8.27802        -0.156613     -0.202853     -0.003138
      3.91744      9.38823      7.96611        -0.002712     -0.031430      0.059480
      3.91744      6.66737      7.96611        -0.002712      0.031430      0.059480
      2.12586     10.82486      7.08252        -0.136569      0.085363     -0.082696
      2.12586      5.23074      7.08252        -0.136569     -0.085363     -0.082696
      9.31908     13.62722      6.13692        -0.013321      0.061716     -0.310362
      9.31908      2.42838      6.13692        -0.013321     -0.061716     -0.310362
      4.54710     11.29028      6.69200        -0.104252      0.087401      0.094436
      4.54710      4.76532      6.69200        -0.104252     -0.087401      0.094436
      1.36640      8.02780      8.43841        -0.418997      0.000000      0.267446
      8.25632     10.95243      4.36015         0.131506     -0.025106      0.153256
      8.25632      5.10317      4.36015         0.131506      0.025106      0.153256
      1.47806     13.92158      8.99932         0.008383     -0.084691      0.085641
      1.47806      2.13402      8.99932         0.008383      0.084691      0.085641
      6.32882     10.80139      9.09314         0.012308      0.142909     -0.128537
      6.32882      5.25421      9.09314         0.012308     -0.142909     -0.128537
      1.50983     11.01333      4.06036         0.063564      0.159167      0.039164
      1.50983      5.04227      4.06036         0.063564     -0.159167      0.039164
      2.97075      8.02780      2.43274         0.110417      0.000000     -0.007581
      4.96930      4.10923      0.41129        -0.070165      0.023860     -0.054707
      4.96930     11.94637      0.41129        -0.070165     -0.023860     -0.054707
      9.48926      3.98748      0.83746         0.074240      0.216389     -0.197068
      9.48926     12.06812      0.83746         0.074240     -0.216389     -0.197068
      0.67273      6.03652     -0.30865         0.225277     -0.136400     -0.015118
      0.67273     10.01908     -0.30865         0.225277      0.136400     -0.015118
      7.90849      5.77687      0.14048        -0.173092     -0.088605     -0.075917
      7.90849     10.27873      0.14048        -0.173092      0.088605     -0.075917
      4.15829      1.86760     -0.09276        -0.113471     -0.044085      0.126432
      4.15829     14.18800     -0.09276        -0.113471      0.044085      0.126432
      5.79974      2.19848      1.69028         0.123179     -0.065727      0.044261
      5.79974     13.85712      1.69028         0.123179      0.065727      0.044261
      9.45975      6.03026      2.01933         0.115552      0.173628      0.184786
      9.45975     10.02534      2.01933         0.115552     -0.173628      0.184786
      3.54312      2.97030      2.03186         0.248138     -0.022864     -0.088527
      3.54312     13.08530      2.03186         0.248138      0.022864     -0.088527
      4.91425      8.02780     10.44672        -0.162671      0.000000      0.058577
      6.17684      0.00000     10.31468         0.206506      0.000000     -0.250267
     -0.54200      0.00000     10.52353         0.455558      0.000000      0.565104
      1.29254      2.52603      3.01616         0.014370      0.125786      0.091743
      1.29254     13.52957      3.01616         0.014370     -0.125786      0.091743
      5.75847     13.47668      9.86323        -0.044706      0.094805     -0.309453
      5.75847      2.57892      9.86323        -0.044706     -0.094805     -0.309453
      0.74759     10.58011     10.05818         0.039800      0.131417     -0.119887
      0.74759      5.47549     10.05818         0.039800     -0.131417     -0.119887
      8.03755      2.64700      2.93894        -0.055064     -0.413385     -0.155642
      8.03755     13.40860      2.93894        -0.055064      0.413385     -0.155642
      5.84252      0.00000      7.75356        -0.227035      0.000000      0.317880
      1.26765      8.02780      7.42427         0.020965      0.000000     -0.190294
      0.45134      8.02780      8.83798         0.336386      0.000000     -0.145755
      7.32192     10.74456      4.06551         0.001210     -0.043598     -0.061493
      7.32192      5.31104      4.06551         0.001210      0.043598     -0.061493
      8.69168     10.07916      4.31340        -0.068212     -0.019874      0.051081
      8.69168      5.97644      4.31340        -0.068212      0.019874      0.051081
      2.17137     14.22237      8.33108         0.043113     -0.028617     -0.000412
      2.17137      1.83323      8.33108         0.043113      0.028617     -0.000412
      0.60604     14.33495      8.74059        -0.012731     -0.070583      0.032499
      0.60604      1.72065      8.74059        -0.012731      0.070583      0.032499
      7.26818     10.58171      8.92832        -0.046040      0.109131     -0.067813
      7.26818      5.47389      8.92832        -0.046040     -0.109131     -0.067813
      5.83416      9.96161      8.99506         0.023968      0.186283     -0.030118
      5.83416      6.09399      8.99506         0.023968     -0.186283     -0.030118
      1.40440     10.11310      4.44616         0.018697      0.025802      0.055866
      1.40440      5.94250      4.44616         0.018697     -0.025802      0.055866
      1.90055     11.57382      4.75672        -0.078534     -0.169417     -0.073338
      1.90055      4.48178      4.75672        -0.078534      0.169417     -0.073338
      2.32632      8.02780      3.16656         0.010826      0.000000      0.011652
      3.87088      8.02780      2.82345        -0.153946      0.000000     -0.048220
      4.70833      8.02780     11.40470         0.095703      0.000000     -0.072647
      5.90774      8.02780     10.36161         0.043635      0.000000     -0.029362
      5.45848      0.00000      8.66836        -0.191321      0.000000      0.108493
     -0.81456      0.00000     11.46844         0.132035      0.000000     -0.601062
      5.44186      0.00000     10.94211         0.055343      0.000000      0.144377
      0.44738      0.00000     10.50458        -0.765138      0.000000     -0.031883
      2.17548      2.66302      2.49563        -0.002127      0.079463      0.158518
      2.17548     13.39258      2.49563        -0.002127     -0.079463      0.158518
      0.86721      1.74550      2.57573         0.121630      0.090001      0.184025
      0.86721     14.31010      2.57573         0.121630     -0.090001      0.184025
      5.82378     12.90363     10.64290         0.077998      0.037698     -0.002262
      5.82378      3.15197     10.64290         0.077998     -0.037698     -0.002262
      5.98321     14.43775     10.09402        -0.090038     -0.204643      0.058265
      5.98321      1.61785     10.09402        -0.090038      0.204643      0.058265
      0.04360      9.89326      9.91245         0.022155      0.032487      0.143554
      0.04360      6.16234      9.91245         0.022155     -0.032487      0.143554
      1.45842     10.11584     10.54826        -0.033622     -0.021835      0.064675
      1.45842      5.93976     10.54826        -0.033622      0.021835      0.064675
      8.44630      1.75833      2.74408        -0.290524      0.402400      0.146406
      8.44630     14.29727      2.74408        -0.290524     -0.402400      0.146406
      7.27621      2.66774      2.26971         0.042722      0.030111      0.045424
      7.27621     13.38786      2.26971         0.042722     -0.030111      0.045424
      6.62395      0.00000      6.01874         0.228011      0.000000     -0.306021
      5.01994      0.00000      7.19263         0.246556      0.000000     -0.021137
 -----------------------------------------------------------------------------------
    total drift:                               -0.010724      0.000000     -0.026910


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.8888081072 eV

  energy  without entropy=     -668.8414554447  energy(sigma->0) =     -668.86513178
 
 d Force = 0.4934786E-01[-0.134E-02, 0.100E+00]  d Energy = 0.4937027E-01-0.224E-04
 d Force =-0.2986222E+02[-0.291E+02,-0.306E+02]  d Ewald  =-0.2986279E+02 0.568E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.9871731E-02  (-0.4101403E+01)
 number of electron     560.0000079 magnetization 
 augmentation part       34.6298561 magnetization 

  free energy =  -0.660667691949E+03  energy without entropy=  -0.660620338582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.9162601E-01  (-0.1015018E+00)
 number of electron     560.0000078 magnetization 
 augmentation part       34.6017028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  0.8108

  free energy =  -0.660759317959E+03  energy without entropy=  -0.660710387764E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3936644E-01  (-0.3531969E-01)
 number of electron     560.0000079 magnetization 
 augmentation part       34.7583736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5232
  0.8362  0.2102

  free energy =  -0.660798684394E+03  energy without entropy=  -0.660782576155E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3925190E-01  (-0.2395014E-01)
 number of electron     560.0000078 magnetization 
 augmentation part       34.5869484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4096
  0.8300  0.2721  0.1267

  free energy =  -0.660759432496E+03  energy without entropy=  -0.660713646800E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4317661E-02  (-0.1807331E-01)
 number of electron     560.0000079 magnetization 
 augmentation part       34.6118548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7246
  1.6379  1.0022  0.1461  0.1124

  free energy =  -0.660755114835E+03  energy without entropy=  -0.660706942483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3985673E-02  (-0.3508811E-02)
 number of electron     560.0000079 magnetization 
 augmentation part       34.6345248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8473
  2.1218  1.0481  0.8104  0.1402  0.1162

  free energy =  -0.660751129161E+03  energy without entropy=  -0.660704824562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2034423E-03  (-0.5481623E-03)
 number of electron     560.0000079 magnetization 
 augmentation part       34.6345248 magnetization 

  free energy =  -0.660751332604E+03  energy without entropy=  -0.660702996815E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4131       2 -39.0969       3 -38.5793       4 -38.5793       5 -39.6899
       6 -38.0362       7 -37.2792       8 -37.2792       9 -41.7093      10 -41.7093
      11 -44.7480      12 -44.7480      13 -44.9024      14 -44.8850      15 -44.8245
      16 -44.8245      17 -99.6220      18 -99.6220      19-100.1572      20-100.1572
      21 -96.0664      22 -96.0664      23 -96.1315      24 -96.1315      25 -97.0741
      26 -98.3441      27 -97.9206      28 -97.9206      29 -98.9187      30 -96.6661
      31 -95.9068      32 -95.9068      33 -79.7447      34 -79.7447      35 -79.2784
      36 -79.2784      37 -79.4261      38 -79.4261      39 -79.5030      40 -79.5030
      41 -80.0095      42 -80.0095      43 -79.7375      44 -79.7375      45 -78.7453
      46 -78.7453      47 -79.6148      48 -79.6148      49 -79.8944      50 -78.0382
      51 -78.0382      52 -80.1517      53 -80.1517      54 -80.5873      55 -80.5873
      56 -78.6839      57 -78.6839      58 -77.8845      59 -75.6052      60 -75.6052
      61 -75.8650      62 -75.8650      63 -75.6876      64 -75.6876      65 -75.6857
      66 -75.6857      67 -75.7841      68 -75.7841      69 -75.9016      70 -75.9016
      71 -75.9295      72 -75.9295      73 -76.0319      74 -76.0319      75 -81.2520
      76 -79.5153      77 -81.1335      78 -77.4322      79 -77.4322      80 -80.6856
      81 -80.6856      82 -80.9569      83 -80.9569      84 -77.4453      85 -77.4453
      86 -80.4215      87 -42.4233      88 -43.3261      89 -41.1612      90 -41.1612
      91 -42.0357      92 -42.0357      93 -43.1726      94 -43.1726      95 -43.4834
      96 -43.4834      97 -44.1582      98 -44.1582      99 -44.2587     100 -44.2587
     101 -42.1371     102 -42.1371     103 -42.5946     104 -42.5946     105 -41.8300
     106 -41.7555     107 -44.8719     108 -44.3577     109 -44.0712     110 -44.9715
     111 -44.3040     112 -44.8702     113 -40.0351     114 -40.0351     115 -41.1508
     116 -41.1508     117 -44.6910     118 -44.6910     119 -43.6431     120 -43.6431
     121 -44.1230     122 -44.1230     123 -44.6321     124 -44.6321     125 -41.1336
     126 -41.1336     127 -40.2972     128 -40.2972     129 -42.5520     130 -43.7222
 
 
 
 E-fermi :  -1.9679     XC(G=0):  -4.1977     alpha+bet : -3.1975

 Fermi energy:        -1.9678735983

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3800      2.00000
      2     -31.8325      2.00000
      3     -31.2961      2.00000
      4     -31.2960      2.00000
      5     -30.7505      2.00000
      6     -30.1304      2.00000
      7     -30.0093      2.00000
      8     -30.0081      2.00000
      9     -28.7030      2.00000
     10     -28.6936      2.00000
     11     -27.9490      2.00000
     12     -27.9445      2.00000
     13     -25.7415      2.00000
     14     -25.7340      2.00000
     15     -25.5331      2.00000
     16     -25.5240      2.00000
     17     -25.3837      2.00000
     18     -25.2861      2.00000
     19     -25.1989      2.00000
     20     -25.1576      2.00000
     21     -25.1025      2.00000
     22     -24.7619      2.00000
     23     -24.7549      2.00000
     24     -24.7010      2.00000
     25     -24.6728      2.00000
     26     -24.5432      2.00000
     27     -24.5048      2.00000
     28     -24.5033      2.00000
     29     -24.4913      2.00000
     30     -24.4912      2.00000
     31     -24.4675      2.00000
     32     -24.2912      2.00000
     33     -24.1336      2.00000
     34     -24.1324      2.00000
     35     -23.9584      2.00000
     36     -23.9570      2.00000
     37     -23.7147      2.00000
     38     -23.7087      2.00000
     39     -23.6858      2.00000
     40     -23.6571      2.00000
     41     -23.4951      2.00000
     42     -23.3410      2.00000
     43     -23.3395      2.00000
     44     -22.7154      2.00000
     45     -22.7151      2.00000
     46     -22.5849      2.00000
     47     -22.1570      2.00000
     48     -22.1425      2.00000
     49     -21.9560      2.00000
     50     -21.9524      2.00000
     51     -20.5203      2.00000
     52     -20.5188      2.00000
     53     -20.4214      2.00000
     54     -20.4210      2.00000
     55     -20.3584      2.00000
     56     -20.3549      2.00000
     57     -20.3162      2.00000
     58     -20.3153      2.00000
     59     -20.1576      2.00000
     60     -20.1568      2.00000
     61     -20.0092      2.00000
     62     -20.0059      2.00000
     63     -19.0436      2.00000
     64     -17.8041      2.00000
     65     -17.5455      2.00000
     66     -17.4524      2.00000
     67     -16.6235      2.00000
     68     -16.4260      2.00000
     69     -15.9038      2.00000
     70     -15.8196      2.00000
     71     -15.7708      2.00000
     72     -15.7526      2.00000
     73     -15.6980      2.00000
     74     -15.3943      2.00000
     75     -15.1236      2.00000
     76     -15.1154      2.00000
     77     -14.8189      2.00000
     78     -14.8168      2.00000
     79     -14.7773      2.00000
     80     -14.7747      2.00000
     81     -14.7425      2.00000
     82     -14.7394      2.00000
     83     -14.3490      2.00000
     84     -14.3349      2.00000
     85     -14.2188      2.00000
     86     -14.2056      2.00000
     87     -14.0714      2.00000
     88     -14.0524      2.00000
     89     -13.8976      2.00000
     90     -13.6786      2.00000
     91     -13.6770      2.00000
     92     -13.6448      2.00000
     93     -13.6429      2.00000
     94     -13.5999      2.00000
     95     -13.5974      2.00000
     96     -13.5948      2.00000
     97     -13.5674      2.00000
     98     -13.5329      2.00000
     99     -13.5136      2.00000
    100     -13.4958      2.00000
    101     -13.4511      2.00000
    102     -13.4487      2.00000
    103     -13.2853      2.00000
    104     -13.2545      2.00000
    105     -13.0443      2.00000
    106     -13.0363      2.00000
    107     -13.0086      2.00000
    108     -12.6471      2.00000
    109     -12.6410      2.00000
    110     -12.3055      2.00000
    111     -12.0829      2.00000
    112     -11.9350      2.00000
    113     -11.7372      2.00000
    114     -11.6811      2.00000
    115     -11.6599      2.00000
    116     -11.5314      2.00000
    117     -11.4604      2.00000
    118     -11.4313      2.00000
    119     -11.3615      2.00000
    120     -11.3500      2.00000
    121     -11.2762      2.00000
    122     -11.2210      2.00000
    123     -11.0923      2.00000
    124     -11.0182      2.00000
    125     -10.9072      2.00000
    126     -10.7532      2.00000
    127     -10.6419      2.00000
    128     -10.5950      2.00000
    129     -10.5593      2.00000
    130     -10.5501      2.00000
    131     -10.5430      2.00000
    132     -10.5214      2.00000
    133     -10.4130      2.00000
    134     -10.4128      2.00000
    135     -10.3578      2.00000
    136     -10.3548      2.00000
    137     -10.2651      2.00000
    138      -9.9377      2.00000
    139      -9.9236      2.00000
    140      -9.9102      2.00000
    141      -9.8624      2.00000
    142      -9.7480      2.00000
    143      -9.7212      2.00000
    144      -9.6974      2.00000
    145      -9.6154      2.00000
    146      -9.5664      2.00000
    147      -9.5498      2.00000
    148      -9.3056      2.00000
    149      -9.1925      2.00000
    150      -9.1893      2.00000
    151      -9.1586      2.00000
    152      -8.7820      2.00000
    153      -8.7379      2.00000
    154      -8.5831      2.00000
    155      -8.5663      2.00000
    156      -8.4382      2.00000
    157      -8.4360      2.00000
    158      -8.4040      2.00000
    159      -8.3431      2.00000
    160      -8.2422      2.00000
    161      -8.2383      2.00000
    162      -8.1323      2.00000
    163      -8.0971      2.00000
    164      -8.0400      2.00000
    165      -7.9975      2.00000
    166      -7.9830      2.00000
    167      -7.9468      2.00000
    168      -7.9220      2.00000
    169      -7.8912      2.00000
    170      -7.8569      2.00000
    171      -7.8408      2.00000
    172      -7.8250      2.00000
    173      -7.7788      2.00000
    174      -7.7381      2.00000
    175      -7.7370      2.00000
    176      -7.7085      2.00000
    177      -7.6482      2.00000
    178      -7.6170      2.00000
    179      -7.5606      2.00000
    180      -7.5309      2.00000
    181      -7.5019      2.00000
    182      -7.4286      2.00000
    183      -7.4145      2.00000
    184      -7.3904      2.00000
    185      -7.3563      2.00000
    186      -7.3307      2.00000
    187      -7.3225      2.00000
    188      -7.2907      2.00000
    189      -7.2726      2.00000
    190      -7.2374      2.00000
    191      -7.1928      2.00000
    192      -7.1765      2.00000
    193      -7.1740      2.00000
    194      -7.1231      2.00000
    195      -7.1205      2.00000
    196      -7.0561      2.00000
    197      -6.9800      2.00000
    198      -6.8629      2.00000
    199      -6.8084      2.00000
    200      -6.7727      2.00000
    201      -6.7601      2.00000
    202      -6.7000      2.00000
    203      -6.5791      2.00000
    204      -6.5362      2.00000
    205      -6.4814      2.00000
    206      -6.4575      2.00000
    207      -6.3839      2.00000
    208      -6.3400      2.00000
    209      -6.2698      2.00000
    210      -6.2535      2.00000
    211      -6.2506      2.00000
    212      -6.0769      2.00000
    213      -6.0588      2.00000
    214      -6.0264      2.00000
    215      -6.0015      2.00000
    216      -5.9014      2.00000
    217      -5.8949      2.00000
    218      -5.7900      2.00000
    219      -5.7533      2.00000
    220      -5.7473      2.00000
    221      -5.6924      2.00000
    222      -5.6694      2.00000
    223      -5.6528      2.00000
    224      -5.6290      2.00000
    225      -5.6023      2.00000
    226      -5.5693      2.00000
    227      -5.4804      2.00000
    228      -5.4443      2.00000
    229      -5.4289      2.00000
    230      -5.3606      2.00000
    231      -5.1445      2.00000
    232      -5.1034      2.00000
    233      -5.0837      2.00000
    234      -4.9847      2.00000
    235      -4.8668      2.00000
    236      -4.8557      2.00000
    237      -4.7772      2.00000
    238      -4.7203      2.00000
    239      -4.6878      2.00000
    240      -4.6628      2.00000
    241      -4.6488      2.00000
    242      -4.5131      2.00000
    243      -4.4704      2.00000
    244      -4.4520      2.00000
    245      -4.4120      2.00000
    246      -4.3921      2.00000
    247      -4.3659      2.00000
    248      -4.2743      2.00000
    249      -4.2431      2.00000
    250      -4.1907      2.00000
    251      -4.1872      2.00000
    252      -4.1696      2.00000
    253      -4.0693      2.00000
    254      -4.0249      2.00000
    255      -4.0153      2.00000
    256      -3.9902      2.00000
    257      -3.9784      2.00000
    258      -3.9457      2.00000
    259      -3.8992      2.00000
    260      -3.8781      2.00000
    261      -3.8620      2.00000
    262      -3.8121      2.00000
    263      -3.7345      2.00000
    264      -3.7036      2.00000
    265      -3.6937      2.00000
    266      -3.5989      2.00000
    267      -3.5512      2.00000
    268      -3.4743      2.00000
    269      -2.4411      2.00000
    270      -2.3952      2.00000
    271      -2.3457      2.00000
    272      -2.3233      2.00000
    273      -2.2223      2.00000
    274      -2.2068      2.00000
    275      -2.1362      2.00000
    276      -2.1224      1.99999
    277      -2.0753      1.99762
    278      -2.0420      1.96407
    279      -2.0174      1.83888
    280      -1.9901      1.47061
    281      -1.9886      1.44283
    282      -0.9011      0.00000
    283      -0.2846      0.00000
    284       0.0737      0.00000
    285       0.3581      0.00000
    286       0.4856      0.00000
    287       0.5406      0.00000
    288       0.7416      0.00000
    289       0.9483      0.00000
    290       1.1620      0.00000
    291       1.1654      0.00000
    292       1.4930      0.00000
    293       1.5450      0.00000
    294       1.5724      0.00000
    295       1.8349      0.00000
    296       1.8756      0.00000
    297       1.9238      0.00000
    298       1.9720      0.00000
    299       2.0707      0.00000
    300       2.1877      0.00000
    301       2.1973      0.00000
    302       2.2597      0.00000
    303       2.3007      0.00000
    304       2.3263      0.00000
    305       2.4424      0.00000
    306       2.5082      0.00000
    307       2.5249      0.00000
    308       2.5853      0.00000
    309       2.6530      0.00000
    310       2.6611      0.00000
    311       2.7217      0.00000
    312       2.7427      0.00000
    313       2.8353      0.00000
    314       2.8654      0.00000
    315       2.9384      0.00000
    316       3.0041      0.00000
    317       3.0132      0.00000
    318       3.0322      0.00000
    319       3.1160      0.00000
    320       3.1403      0.00000
    321       3.1768      0.00000
    322       3.2192      0.00000
    323       3.2637      0.00000
    324       3.2730      0.00000
    325       3.3449      0.00000
    326       3.3736      0.00000
    327       3.4024      0.00000
    328       3.4616      0.00000
    329       3.4682      0.00000
    330       3.5855      0.00000
    331       3.5994      0.00000
    332       3.6117      0.00000
    333       3.6369      0.00000
    334       3.6622      0.00000
    335       3.6896      0.00000
    336       3.7337      0.00000
    337       3.7411      0.00000
    338       3.7924      0.00000
    339       3.8330      0.00000
    340       3.8433      0.00000
    341       3.8647      0.00000
    342       3.9073      0.00000
    343       3.9473      0.00000
    344       3.9752      0.00000
    345       3.9821      0.00000
    346       4.0200      0.00000
    347       4.0493      0.00000
    348       4.0713      0.00000
    349       4.1134      0.00000
    350       4.1483      0.00000
    351       4.2031      0.00000
    352       4.2656      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3800      2.00000
      2     -31.8325      2.00000
      3     -31.2961      2.00000
      4     -31.2960      2.00000
      5     -30.7505      2.00000
      6     -30.1304      2.00000
      7     -30.0093      2.00000
      8     -30.0081      2.00000
      9     -28.7029      2.00000
     10     -28.6936      2.00000
     11     -27.9491      2.00000
     12     -27.9446      2.00000
     13     -25.7415      2.00000
     14     -25.7340      2.00000
     15     -25.5333      2.00000
     16     -25.5241      2.00000
     17     -25.3837      2.00000
     18     -25.2860      2.00000
     19     -25.1987      2.00000
     20     -25.1575      2.00000
     21     -25.1024      2.00000
     22     -24.7617      2.00000
     23     -24.7544      2.00000
     24     -24.7013      2.00000
     25     -24.6733      2.00000
     26     -24.5427      2.00000
     27     -24.5052      2.00000
     28     -24.5037      2.00000
     29     -24.4907      2.00000
     30     -24.4906      2.00000
     31     -24.4670      2.00000
     32     -24.2912      2.00000
     33     -24.1342      2.00000
     34     -24.1330      2.00000
     35     -23.9582      2.00000
     36     -23.9568      2.00000
     37     -23.7149      2.00000
     38     -23.7089      2.00000
     39     -23.6856      2.00000
     40     -23.6570      2.00000
     41     -23.4951      2.00000
     42     -23.3411      2.00000
     43     -23.3395      2.00000
     44     -22.7154      2.00000
     45     -22.7151      2.00000
     46     -22.5849      2.00000
     47     -22.1743      2.00000
     48     -22.1600      2.00000
     49     -21.9358      2.00000
     50     -21.9322      2.00000
     51     -20.5203      2.00000
     52     -20.5188      2.00000
     53     -20.4189      2.00000
     54     -20.4184      2.00000
     55     -20.3572      2.00000
     56     -20.3534      2.00000
     57     -20.3171      2.00000
     58     -20.3161      2.00000
     59     -20.1650      2.00000
     60     -20.1636      2.00000
     61     -20.0092      2.00000
     62     -20.0059      2.00000
     63     -19.0436      2.00000
     64     -17.8039      2.00000
     65     -17.5460      2.00000
     66     -17.4527      2.00000
     67     -16.6234      2.00000
     68     -16.4252      2.00000
     69     -15.9036      2.00000
     70     -15.8201      2.00000
     71     -15.7710      2.00000
     72     -15.7528      2.00000
     73     -15.6979      2.00000
     74     -15.3945      2.00000
     75     -15.1228      2.00000
     76     -15.1153      2.00000
     77     -14.8190      2.00000
     78     -14.8170      2.00000
     79     -14.7756      2.00000
     80     -14.7732      2.00000
     81     -14.7426      2.00000
     82     -14.7393      2.00000
     83     -14.3398      2.00000
     84     -14.3349      2.00000
     85     -14.2188      2.00000
     86     -14.2059      2.00000
     87     -14.0796      2.00000
     88     -14.0170      2.00000
     89     -13.9289      2.00000
     90     -13.6780      2.00000
     91     -13.6776      2.00000
     92     -13.6516      2.00000
     93     -13.6451      2.00000
     94     -13.5990      2.00000
     95     -13.5985      2.00000
     96     -13.5948      2.00000
     97     -13.5647      2.00000
     98     -13.5354      2.00000
     99     -13.5133      2.00000
    100     -13.4932      2.00000
    101     -13.4508      2.00000
    102     -13.4490      2.00000
    103     -13.2938      2.00000
    104     -13.2538      2.00000
    105     -13.0304      2.00000
    106     -13.0251      2.00000
    107     -13.0031      2.00000
    108     -12.6624      2.00000
    109     -12.6526      2.00000
    110     -12.3098      2.00000
    111     -12.0791      2.00000
    112     -11.9457      2.00000
    113     -11.7384      2.00000
    114     -11.7119      2.00000
    115     -11.6859      2.00000
    116     -11.5881      2.00000
    117     -11.4357      2.00000
    118     -11.4182      2.00000
    119     -11.3185      2.00000
    120     -11.2992      2.00000
    121     -11.2552      2.00000
    122     -11.2232      2.00000
    123     -11.0919      2.00000
    124     -10.8336      2.00000
    125     -10.7771      2.00000
    126     -10.7532      2.00000
    127     -10.6530      2.00000
    128     -10.6012      2.00000
    129     -10.5670      2.00000
    130     -10.5641      2.00000
    131     -10.5392      2.00000
    132     -10.5262      2.00000
    133     -10.4239      2.00000
    134     -10.3993      2.00000
    135     -10.3643      2.00000
    136     -10.3615      2.00000
    137     -10.2933      2.00000
    138     -10.2702      2.00000
    139     -10.0799      2.00000
    140      -9.9341      2.00000
    141      -9.9192      2.00000
    142      -9.9100      2.00000
    143      -9.8577      2.00000
    144      -9.7233      2.00000
    145      -9.6014      2.00000
    146      -9.5549      2.00000
    147      -9.2539      2.00000
    148      -9.1492      2.00000
    149      -9.1408      2.00000
    150      -9.0160      2.00000
    151      -9.0127      2.00000
    152      -8.8225      2.00000
    153      -8.7918      2.00000
    154      -8.5463      2.00000
    155      -8.4799      2.00000
    156      -8.4768      2.00000
    157      -8.4552      2.00000
    158      -8.4288      2.00000
    159      -8.3905      2.00000
    160      -8.2749      2.00000
    161      -8.2538      2.00000
    162      -8.2107      2.00000
    163      -8.1124      2.00000
    164      -8.0684      2.00000
    165      -8.0620      2.00000
    166      -7.9734      2.00000
    167      -7.9399      2.00000
    168      -7.9075      2.00000
    169      -7.8822      2.00000
    170      -7.8757      2.00000
    171      -7.7884      2.00000
    172      -7.7454      2.00000
    173      -7.7359      2.00000
    174      -7.7281      2.00000
    175      -7.6992      2.00000
    176      -7.6788      2.00000
    177      -7.6683      2.00000
    178      -7.6498      2.00000
    179      -7.6087      2.00000
    180      -7.5548      2.00000
    181      -7.4676      2.00000
    182      -7.4403      2.00000
    183      -7.4053      2.00000
    184      -7.3854      2.00000
    185      -7.3749      2.00000
    186      -7.3258      2.00000
    187      -7.3212      2.00000
    188      -7.2881      2.00000
    189      -7.2857      2.00000
    190      -7.2393      2.00000
    191      -7.2002      2.00000
    192      -7.1671      2.00000
    193      -7.1638      2.00000
    194      -7.1381      2.00000
    195      -7.1364      2.00000
    196      -7.0509      2.00000
    197      -6.9907      2.00000
    198      -6.8635      2.00000
    199      -6.8267      2.00000
    200      -6.7706      2.00000
    201      -6.7398      2.00000
    202      -6.6926      2.00000
    203      -6.5599      2.00000
    204      -6.5160      2.00000
    205      -6.4832      2.00000
    206      -6.4542      2.00000
    207      -6.3918      2.00000
    208      -6.3535      2.00000
    209      -6.2831      2.00000
    210      -6.2688      2.00000
    211      -6.2317      2.00000
    212      -6.0816      2.00000
    213      -6.0642      2.00000
    214      -6.0152      2.00000
    215      -6.0059      2.00000
    216      -5.9028      2.00000
    217      -5.8982      2.00000
    218      -5.7903      2.00000
    219      -5.7327      2.00000
    220      -5.7008      2.00000
    221      -5.6968      2.00000
    222      -5.6502      2.00000
    223      -5.6313      2.00000
    224      -5.6253      2.00000
    225      -5.6139      2.00000
    226      -5.6121      2.00000
    227      -5.4805      2.00000
    228      -5.4474      2.00000
    229      -5.4290      2.00000
    230      -5.3633      2.00000
    231      -5.1353      2.00000
    232      -5.1034      2.00000
    233      -5.0767      2.00000
    234      -4.9816      2.00000
    235      -4.9026      2.00000
    236      -4.8600      2.00000
    237      -4.7965      2.00000
    238      -4.7444      2.00000
    239      -4.7195      2.00000
    240      -4.6908      2.00000
    241      -4.6772      2.00000
    242      -4.4811      2.00000
    243      -4.4783      2.00000
    244      -4.4345      2.00000
    245      -4.4061      2.00000
    246      -4.3906      2.00000
    247      -4.3271      2.00000
    248      -4.2790      2.00000
    249      -4.2385      2.00000
    250      -4.2000      2.00000
    251      -4.1990      2.00000
    252      -4.1728      2.00000
    253      -4.0501      2.00000
    254      -4.0461      2.00000
    255      -3.9995      2.00000
    256      -3.9780      2.00000
    257      -3.9644      2.00000
    258      -3.9330      2.00000
    259      -3.9170      2.00000
    260      -3.9102      2.00000
    261      -3.8871      2.00000
    262      -3.8367      2.00000
    263      -3.7330      2.00000
    264      -3.7182      2.00000
    265      -3.7100      2.00000
    266      -3.5952      2.00000
    267      -3.5493      2.00000
    268      -3.4791      2.00000
    269      -2.4427      2.00000
    270      -2.3963      2.00000
    271      -2.3435      2.00000
    272      -2.3224      2.00000
    273      -2.2015      2.00000
    274      -2.1891      2.00000
    275      -2.1430      2.00000
    276      -2.1262      1.99999
    277      -2.0833      1.99890
    278      -2.0484      1.97726
    279      -2.0181      1.84457
    280      -1.9898      1.46522
    281      -1.8261      0.00006
    282      -0.6782      0.00000
    283      -0.2791      0.00000
    284      -0.2032      0.00000
    285      -0.1042      0.00000
    286       0.2808      0.00000
    287       0.8047      0.00000
    288       0.9604      0.00000
    289       1.1372      0.00000
    290       1.2378      0.00000
    291       1.3240      0.00000
    292       1.3587      0.00000
    293       1.4882      0.00000
    294       1.4957      0.00000
    295       1.7924      0.00000
    296       1.8846      0.00000
    297       2.0098      0.00000
    298       2.0233      0.00000
    299       2.1150      0.00000
    300       2.1173      0.00000
    301       2.1626      0.00000
    302       2.2581      0.00000
    303       2.3584      0.00000
    304       2.4290      0.00000
    305       2.5027      0.00000
    306       2.5532      0.00000
    307       2.6212      0.00000
    308       2.6893      0.00000
    309       2.7048      0.00000
    310       2.7153      0.00000
    311       2.7702      0.00000
    312       2.8120      0.00000
    313       2.8529      0.00000
    314       2.8786      0.00000
    315       2.9844      0.00000
    316       2.9860      0.00000
    317       3.0061      0.00000
    318       3.0288      0.00000
    319       3.0741      0.00000
    320       3.1096      0.00000
    321       3.1781      0.00000
    322       3.1895      0.00000
    323       3.2099      0.00000
    324       3.2223      0.00000
    325       3.3696      0.00000
    326       3.3733      0.00000
    327       3.3760      0.00000
    328       3.4361      0.00000
    329       3.4598      0.00000
    330       3.4788      0.00000
    331       3.5037      0.00000
    332       3.5202      0.00000
    333       3.5730      0.00000
    334       3.6193      0.00000
    335       3.6956      0.00000
    336       3.7138      0.00000
    337       3.7349      0.00000
    338       3.7357      0.00000
    339       3.7838      0.00000
    340       3.8216      0.00000
    341       3.8674      0.00000
    342       3.8977      0.00000
    343       3.9285      0.00000
    344       3.9367      0.00000
    345       3.9535      0.00000
    346       3.9961      0.00000
    347       4.0254      0.00000
    348       4.0388      0.00000
    349       4.0758      0.00000
    350       4.1181      0.00000
    351       4.1353      0.00000
    352       4.1831      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.309   0.000  -0.003   0.002   0.000  -0.002   0.002
 -0.309  -1.856   0.000  -0.004   0.004   0.000  -0.004   0.004
  0.000   0.000 -17.280   0.000  -0.000 -17.015   0.000  -0.000
 -0.003  -0.004   0.000 -17.298  -0.003   0.000 -17.032  -0.003
  0.002   0.004  -0.000  -0.003 -17.299  -0.000  -0.003 -17.033
  0.000   0.000 -17.015   0.000  -0.000 -16.747   0.000  -0.000
 -0.002  -0.004   0.000 -17.032  -0.003   0.000 -16.763  -0.003
  0.002   0.004  -0.000  -0.003 -17.033  -0.000  -0.003 -16.764
 -0.000  -0.000   0.003   0.000   0.000   0.003   0.000   0.000
  0.000   0.000  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.004  -0.001  -0.000  -0.004  -0.002  -0.000  -0.004  -0.002
 -0.002  -0.000   0.000   0.003  -0.003   0.000   0.003  -0.003
 -0.008  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.061   0.061   0.000   0.062  -0.062   0.000   0.000   0.003   0.002   0.005
 -0.006   0.205   0.000   0.146  -0.206   0.000  -0.111   0.166   0.000   0.000  -0.010  -0.009  -0.019
  0.000   0.000   4.123   0.000   0.000  -1.990   0.000   0.000  -0.072   0.088   0.000   0.000   0.000
 -0.061   0.146   0.000   2.740  -0.275   0.000  -0.814   0.241   0.000   0.000   0.012  -0.022  -0.053
  0.061  -0.206   0.000  -0.275   2.608   0.000   0.241  -0.696   0.000   0.000   0.030  -0.015  -0.003
  0.000   0.000  -1.990   0.000   0.000   1.874   0.000   0.000   0.060  -0.072   0.000   0.000   0.000
  0.062  -0.111   0.000  -0.814   0.241   0.000   0.897  -0.207   0.000   0.000  -0.003   0.015   0.047
 -0.062   0.166   0.000   0.241  -0.696   0.000  -0.207   0.792   0.000   0.000  -0.023   0.017  -0.004
  0.000   0.000  -0.072   0.000   0.000   0.060   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.088   0.000   0.000  -0.072   0.000   0.000  -0.002   0.011   0.000   0.000   0.000
  0.003  -0.010   0.000   0.012   0.030   0.000  -0.003  -0.023   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.009   0.000  -0.022  -0.015   0.000   0.015   0.017   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.019   0.000  -0.053  -0.003   0.000   0.047  -0.004   0.000   0.000   0.001   0.001   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196468
  Edisp (eV):   -8.22822

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89328.22257 88377.04136************    -0.00000    -0.00000   119.01955
  Hartree 98414.90264 98085.98007-86588.74735    -0.00000    -0.00000   122.54709
  E(xc)   -2500.24202 -2503.94611 -2505.32386    -0.00000     0.00000     0.00764
  Local  ************************178953.29907    -0.00000    -0.00000  -235.92680
  n-local  -661.35784  -677.33106  -683.48107    -0.00000    -0.00000    -2.71029
  augment   149.01912   159.52117   162.84806    -0.00000    -0.00000    -1.89058
  Kinetic 10084.64225 10283.03330 10301.28982     0.00000     0.00000    -2.41512
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.25040    -8.83268    -7.08484     0.00000    -0.00000     0.25111
  -------------------------------------------------------------------------------------
  Total     -12.05592    -0.08493    -7.51024     0.00000     0.00000    -1.11740
  in kB      -5.24243    -0.03693    -3.26577     0.00000     0.00000    -0.48589
  external pressure =       -2.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.188E+03 0.837E-11 0.763E+03   -.187E+03 -.381E-13 -.764E+03   -.165E+01 0.000E+00 0.152E+01   0.311E+00 -.121E-11 -.417E+00
   -.150E+03 -.411E-11 -.195E+02   0.150E+03 -.583E-14 0.171E+02   -.703E+00 0.000E+00 0.270E+01   -.956E-02 -.432E-12 -.326E+00
   0.340E+02 -.572E+02 0.136E+03   -.339E+02 0.565E+02 -.140E+03   -.736E-01 0.679E+00 0.363E+01   -.294E-02 -.717E-01 -.316E-01
   0.340E+02 0.572E+02 0.136E+03   -.339E+02 -.565E+02 -.140E+03   -.736E-01 -.679E+00 0.363E+01   -.294E-02 0.717E-01 -.316E-01
   -.109E+03 -.991E-13 0.135E+02   0.109E+03 0.844E-14 -.153E+02   0.740E+00 0.000E+00 0.164E+01   0.212E-01 0.329E-12 -.118E+00
   0.165E+03 -.595E-12 0.113E+04   -.160E+03 0.164E-13 -.113E+04   -.385E+01 0.000E+00 -.156E+00   -.309E+00 0.102E-11 -.484E-01
   -.109E+03 -.119E+03 0.957E+03   0.109E+03 0.118E+03 -.958E+03   -.164E+00 0.652E+00 0.478E+00   -.410E+00 0.237E+00 -.232E+00
   -.109E+03 0.119E+03 0.957E+03   0.109E+03 -.118E+03 -.958E+03   -.164E+00 -.652E+00 0.478E+00   -.410E+00 -.237E+00 -.232E+00
   0.529E+01 -.136E+02 0.894E+02   -.573E+01 0.138E+02 -.911E+02   0.206E+00 -.220E+00 0.149E+01   -.369E-02 -.439E-01 -.101E+00
   0.529E+01 0.136E+02 0.894E+02   -.573E+01 -.138E+02 -.911E+02   0.206E+00 0.220E+00 0.149E+01   -.369E-02 0.439E-01 -.101E+00
   0.562E+01 -.231E+00 -.207E+03   -.685E+01 0.323E+00 0.207E+03   0.132E+01 -.198E+00 0.447E+00   -.723E-02 0.346E-01 -.353E-01
   0.562E+01 0.231E+00 -.207E+03   -.685E+01 -.323E+00 0.207E+03   0.132E+01 0.198E+00 0.447E+00   -.723E-02 -.346E-01 -.353E-01
   -.470E+00 0.738E-12 -.205E+03   0.174E+01 -.264E-13 0.204E+03   -.905E+00 0.000E+00 0.122E+01   -.171E-02 0.890E-13 -.204E-01
   0.130E+02 0.702E-12 -.271E+03   -.130E+02 0.763E-14 0.268E+03   0.392E-03 0.000E+00 0.308E+01   0.136E-01 -.137E-12 -.580E-01
   0.288E+01 -.180E+02 -.158E+03   -.190E+01 0.174E+02 0.157E+03   -.115E+01 0.619E+00 0.240E+00   0.144E-02 0.203E-01 -.323E-01
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   0.310E+02 -.377E+01 0.122E+03   -.362E+02 0.362E+01 -.127E+03   0.527E+01 0.198E+00 0.458E+01   0.418E-01 -.292E-01 -.109E-01
   0.187E+02 0.814E-13 -.375E+02   -.201E+02 -.516E-14 0.420E+02   0.158E+01 0.000E+00 -.476E+01   0.156E-02 -.252E-13 -.906E-02
   0.698E+02 0.220E-12 -.331E+01   -.760E+02 -.697E-14 -.131E+01   0.632E+01 0.000E+00 0.458E+01   -.412E-02 -.653E-13 -.946E-02
 -----------------------------------------------------------------------------------------------
   0.379E+02 0.233E-10 -.201E+03   0.639E-12 -.375E-12 -.215E-11   -.368E+02 0.000E+00 0.211E+03   -.999E+00 0.518E-11 -.105E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.40399      8.02780      1.50449        -0.128288      0.000000      0.065863
      4.43412      8.02780      5.45297        -0.001490      0.000000      0.037536
      5.28051     13.12549      4.21917         0.102323     -0.089272     -0.192747
      5.28051      2.93011      4.21917         0.102323      0.089272     -0.192747
      1.30150      0.00000      5.17541        -0.183116      0.000000     -0.263313
      2.41289      0.00000      0.04622         0.031956      0.000000     -0.033563
      2.87462      5.56804      1.20649         0.075707      0.000292     -0.036674
      2.87462     10.48756      1.20649         0.075707     -0.000292     -0.036674
      9.52742     11.95297      2.91364        -0.203420     -0.027251     -0.213085
      9.52742      4.10263      2.91364        -0.203420      0.027251     -0.213085
      1.25150     11.92982      8.59491         0.054596     -0.081812     -0.095582
      1.25150      4.12578      8.59491         0.054596      0.081812     -0.095582
      7.61719      0.00000      8.86881         0.383362      0.000000      0.275898
      3.20836      8.02780      9.16050        -0.033959      0.000000      0.055521
      5.46706     12.55884      8.05512        -0.050277      0.101359     -0.014214
      5.46706      3.49676      8.05512        -0.050277     -0.101359     -0.014214
      8.46694     13.30415      7.25206        -0.015548     -0.071231      0.118669
      8.46694      2.75145      7.25206        -0.015548      0.071231      0.118669
      3.50669     10.77627      7.59893         0.006143      0.042901      0.073243
      3.50669      5.27933      7.59893         0.006143     -0.042901      0.073243
      9.26970      5.47867      0.59377         0.035400     -0.220911     -0.050178
      9.26970     10.57693      0.59377         0.035400      0.220911     -0.050178
      4.63474      2.78470      0.95913         0.166577     -0.003892      0.087011
      4.63474     13.27090      0.95913         0.166577      0.003892      0.087011
      1.20044      8.02780      5.44444         0.012752      0.000000     -0.107653
      8.29940      8.02780     10.02219        -0.092614      0.000000     -0.153872
      3.53040     14.19740      6.86031         0.247931      0.135056      0.138461
      3.53040      1.85820      6.86031         0.247931     -0.135056      0.138461
      7.05292      0.00000      4.78862        -0.170422      0.000000      0.164482
     -0.01495      0.00000      2.33179        -0.219818      0.000000     -0.335395
      5.45582      6.02709      3.56504         0.059110     -0.026653     -0.015963
      5.45582     10.02851      3.56504         0.059110      0.026653     -0.015963
      3.49830     11.63431      8.85658        -0.026921     -0.033258      0.003799
      3.49830      4.42129      8.85658        -0.026921      0.033258      0.003799
      8.96173     12.08920      8.00194        -0.124664     -0.015103     -0.005854
      8.96173      3.96640      8.00194        -0.124664      0.015103     -0.005854
      7.02531     13.10104      6.92388         0.056351      0.010033      0.078152
      7.02531      2.95456      6.92388         0.056351     -0.010033      0.078152
      8.54193     14.44694      8.27510        -0.129875      0.210282      0.098280
      8.54193      1.60866      8.27510        -0.129875     -0.210282      0.098280
      3.91809      9.38853      7.96457        -0.015715     -0.034773      0.074284
      3.91809      6.66707      7.96457        -0.015715      0.034773      0.074284
      2.12441     10.82334      7.07342        -0.007901      0.074309     -0.006770
      2.12441      5.23226      7.07342        -0.007901     -0.074309     -0.006770
      9.32394     13.63321      6.13907        -0.132173     -0.027454     -0.143243
      9.32394      2.42239      6.13907        -0.132173      0.027454     -0.143243
      4.54400     11.28854      6.68881         0.052557      0.148780     -0.040511
      4.54400      4.76706      6.68881         0.052557     -0.148780     -0.040511
      1.35961      8.02780      8.44313        -0.308030      0.000000      0.042451
      8.26227     10.95330      4.35840         0.070956      0.017655      0.129533
      8.26227      5.10230      4.35840         0.070956     -0.017655      0.129533
      1.47441     13.92270      9.00604        -0.000114     -0.073384      0.067806
      1.47441      2.13290      9.00604        -0.000114      0.073384      0.067806
      6.32836     10.81782      9.08985        -0.033157      0.104237     -0.118087
      6.32836      5.23778      9.08985        -0.033157     -0.104237     -0.118087
      1.51926     11.01632      4.05606         0.000027      0.014631     -0.005539
      1.51926      5.03928      4.05606         0.000027     -0.014631     -0.005539
      2.96608      8.02780      2.43798         0.068519      0.000000     -0.031159
      4.97723      4.10290      0.41003        -0.065059     -0.008795     -0.036602
      4.97723     11.95270      0.41003        -0.065059      0.008795     -0.036602
      9.49844      3.99253      0.82840         0.053314      0.199927     -0.157104
      9.49844     12.06307      0.82840         0.053314     -0.199927     -0.157104
      0.67608      6.04186     -0.31288         0.185170     -0.086699     -0.014064
      0.67608     10.01374     -0.31288         0.185170      0.086699     -0.014064
      7.90788      5.77728      0.13967        -0.131874     -0.055331     -0.050622
      7.90788     10.27832      0.13967        -0.131874      0.055331     -0.050622
      4.14978      1.86333     -0.08211        -0.092220     -0.000928      0.156716
      4.14978     14.19227     -0.08211        -0.092220      0.000928      0.156716
      5.79608      2.18785      1.70036         0.022826      0.017667     -0.031230
      5.79608     13.86775      1.70036         0.022826     -0.017667     -0.031230
      9.46778      6.03201      2.01903         0.081344      0.196034      0.182900
      9.46778     10.02359      2.01903         0.081344     -0.196034      0.182900
      3.54736      2.98111      2.03268         0.043292     -0.012349      0.080196
      3.54736     13.07449      2.03268         0.043292      0.012349      0.080196
      4.90847      8.02780     10.44607        -0.073742      0.000000     -0.000372
      6.17705      0.00000     10.32626         0.091230      0.000000     -0.156070
     -0.54510      0.00000     10.52291         0.156111      0.000000      0.152768
      1.28513      2.52409      3.01993         0.186341      0.092139     -0.044401
      1.28513     13.53151      3.01993         0.186341     -0.092139     -0.044401
      5.74732     13.47680      9.85893        -0.041821      0.003774     -0.199263
      5.74732      2.57880      9.85893        -0.041821     -0.003774     -0.199263
      0.74733     10.57832     10.05062         0.042979      0.216743     -0.116341
      0.74733      5.47728     10.05062         0.042979     -0.216743     -0.116341
      8.03500      2.65125      2.93307        -0.138631     -0.216669     -0.129896
      8.03500     13.40435      2.93307        -0.138631      0.216669     -0.129896
      5.85737      0.00000      7.78268        -0.215935      0.000000      0.189109
      1.25929      8.02780      7.42415         0.030851      0.000000     -0.052929
      0.44647      8.02780      8.84225         0.259615      0.000000     -0.108527
      7.32490     10.75225      4.06718         0.008652     -0.025818     -0.051809
      7.32490      5.30335      4.06718         0.008652      0.025818     -0.051809
      8.68753     10.07735      4.30168        -0.011857     -0.085333      0.057636
      8.68753      5.97825      4.30168        -0.011857      0.085333      0.057636
      2.16927     14.23040      8.34489         0.052377     -0.042641      0.000089
      2.16927      1.82520      8.34489         0.052377      0.042641      0.000089
      0.60290     14.33699      8.74631        -0.015355     -0.079563      0.029400
      0.60290      1.71861      8.74631        -0.015355      0.079563      0.029400
      7.26822     10.60509      8.92217        -0.016332      0.102631     -0.077495
      7.26822      5.45051      8.92217        -0.016332     -0.102631     -0.077495
      5.83978      9.97290      8.99859         0.043396      0.217216     -0.031046
      5.83978      6.08270      8.99859         0.043396     -0.217216     -0.031046
      1.40557     10.11870      4.44995         0.027241      0.095864      0.015430
      1.40557      5.93690      4.44995         0.027241     -0.095864      0.015430
      1.91409     11.57579      4.74779        -0.048221     -0.102279      0.000447
      1.91409      4.47981      4.74779        -0.048221      0.102279      0.000447
      2.31589      8.02780      3.16655         0.007608      0.000000      0.012315
      3.86239      8.02780      2.83422        -0.105850      0.000000     -0.042968
      4.70349      8.02780     11.40284         0.045887      0.000000      0.004109
      5.90304      8.02780     10.36215         0.020369      0.000000     -0.043140
      5.45703      0.00000      8.68951        -0.227669      0.000000      0.149018
     -0.82034      0.00000     11.45769         0.029332      0.000000     -0.205391
      5.45416      0.00000     10.97055         0.143748      0.000000      0.084838
      0.43493      0.00000     10.50111        -0.363951      0.000000     -0.019290
      2.17274      2.66308      2.50211        -0.078074      0.095503      0.219755
      2.17274     13.39252      2.50211        -0.078074     -0.095503      0.219755
      0.86688      1.74724      2.56415         0.092335      0.095940      0.227537
      0.86688     14.30836      2.56415         0.092335     -0.095940      0.227537
      5.82937     12.89495     10.63299         0.066797      0.078210     -0.089486
      5.82937      3.16065     10.63299         0.066797     -0.078210     -0.089486
      5.96991     14.43310     10.09989        -0.060974     -0.123914      0.048038
      5.96991      1.62250     10.09989        -0.060974      0.123914      0.048038
      0.05014      9.88762      9.90455        -0.050935     -0.015610      0.122715
      0.05014      6.16798      9.90455        -0.050935      0.015610      0.122715
      1.44930     10.12475     10.55996         0.050202     -0.070032      0.099947
      1.44930      5.93085     10.55996         0.050202      0.070032      0.099947
      8.44179      1.76710      2.74006        -0.216549      0.223132      0.105058
      8.44179     14.28850      2.74006        -0.216549     -0.223132      0.105058
      7.26831      2.67083      2.26820         0.051375      0.011412      0.054143
      7.26831     13.38477      2.26820         0.051375     -0.011412      0.054143
      6.64084      0.00000      6.01523         0.211384      0.000000     -0.255891
      5.05304      0.00000      7.20048         0.176857      0.000000     -0.027255
 -----------------------------------------------------------------------------------
    total drift:                                0.025110      0.000000      0.054129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -668.9795521269 eV

  energy  without entropy=     -668.9312163385  energy(sigma->0) =     -668.95538423
 
 d Force = 0.9014400E-01[ 0.670E-01, 0.113E+00]  d Energy = 0.9074402E-01-0.600E-03
 d Force =-0.1655000E+02[-0.162E+02,-0.169E+02]  d Ewald  =-0.1654986E+02-0.146E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.090744  1 .order   -0.090144   -0.113259   -0.067029
  (g-gl).g = 0.374E+00      g.g   = 0.383E+00  gl.gl    = 0.438E+00
 g(Force)  = 0.383E+00   g(Stress)= 0.000E+00 ortho     =-0.364E-02
 gamma     =   0.85437
 trial     =   0.29788
 opt step  =   0.72978  (harmonic =   0.72978) maximal distance =0.08110720
 next E    =  -669.027543   (d E  =  -0.13874)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1269866E+00  (-0.8614498E+01)
 number of electron     560.0000084 magnetization 
 augmentation part       34.6470459 magnetization 

  free energy =  -0.660624142581E+03  energy without entropy=  -0.660578589589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2250317E+00  (-0.2519092E+00)
 number of electron     560.0000084 magnetization 
 augmentation part       34.5627835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5678
  0.5678

  free energy =  -0.660849174271E+03  energy without entropy=  -0.660806307285E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.4669040E-01  (-0.2585719E+00)
 number of electron     560.0000084 magnetization 
 augmentation part       34.6802460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5605
  0.8318  0.2893

  free energy =  -0.660895864668E+03  energy without entropy=  -0.660851690838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6194113E-01  (-0.8897031E-02)
 number of electron     560.0000084 magnetization 
 augmentation part       34.7318097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4836
  0.8259  0.3125  0.3125

  free energy =  -0.660833923540E+03  energy without entropy=  -0.660809100300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3792479E-02  (-0.3617926E-01)
 number of electron     560.0000085 magnetization 
 augmentation part       34.5639254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  1.2595  0.9528  0.3838  0.1038

  free energy =  -0.660830131061E+03  energy without entropy=  -0.660785120866E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4616714E-01  (-0.1209910E+00)
 number of electron     560.0000084 magnetization 
 augmentation part       34.5129992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  1.9554  0.9971  0.3886  0.3886  0.1049

  free energy =  -0.660876298201E+03  energy without entropy=  -0.660826313433E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.7407388E-01  (-0.5291580E-01)
 number of electron     560.0000084 magnetization 
 augmentation part       34.6618218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8080
  2.1718  0.9754  0.8611  0.3672  0.3672  0.1056

  free energy =  -0.660802224316E+03  energy without entropy=  -0.660760641800E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.7751316E-03  (-0.6787581E-03)
 number of electron     560.0000084 magnetization 
 augmentation part       34.6618218 magnetization 

  free energy =  -0.660801449185E+03  energy without entropy=  -0.660755160649E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4291       2 -39.1059       3 -38.5940       4 -38.5940       5 -39.7292
       6 -38.0471       7 -37.2848       8 -37.2848       9 -41.7116      10 -41.7116
      11 -44.7436      12 -44.7436      13 -44.8332      14 -44.8912      15 -44.7952
      16 -44.7952      17 -99.6085      18 -99.6085      19-100.1398      20-100.1398
      21 -96.0806      22 -96.0806      23 -96.1284      24 -96.1284      25 -97.0648
      26 -98.3257      27 -97.9866      28 -97.9866      29 -98.9490      30 -96.6390
      31 -95.9056      32 -95.9056      33 -79.7122      34 -79.7122      35 -79.3092
      36 -79.3092      37 -79.4154      38 -79.4154      39 -79.4888      40 -79.4888
      41 -80.0085      42 -80.0085      43 -79.6794      44 -79.6794      45 -78.6708
      46 -78.6708      47 -79.6400      48 -79.6400      49 -79.8503      50 -78.0343
      51 -78.0343      52 -80.1944      53 -80.1944      54 -80.5659      55 -80.5659
      56 -78.6650      57 -78.6650      58 -77.8956      59 -75.5985      60 -75.5985
      61 -75.8695      62 -75.8695      63 -75.6680      64 -75.6680      65 -75.6897
      66 -75.6897      67 -75.7727      68 -75.7727      69 -75.8771      70 -75.8771
      71 -75.9803      72 -75.9803      73 -76.0823      74 -76.0823      75 -81.2613
      76 -79.4532      77 -81.1268      78 -77.4811      79 -77.4811      80 -80.6779
      81 -80.6779      82 -80.9548      83 -80.9548      84 -77.4305      85 -77.4305
      86 -80.5009      87 -42.3228      88 -43.3191      89 -41.1576      90 -41.1576
      91 -42.0505      92 -42.0505      93 -43.2577      94 -43.2577      95 -43.5079
      96 -43.5079      97 -44.1459      98 -44.1459      99 -44.2315     100 -44.2315
     101 -42.0921     102 -42.0921     103 -42.6197     104 -42.6197     105 -41.8347
     106 -41.7976     107 -44.9033     108 -44.3653     109 -44.1123     110 -45.1203
     111 -44.2041     112 -45.0282     113 -40.0671     114 -40.0671     115 -41.1598
     116 -41.1598     117 -44.6311     118 -44.6311     119 -43.6655     120 -43.6655
     121 -44.1484     122 -44.1484     123 -44.6528     124 -44.6528     125 -41.2053
     126 -41.2053     127 -40.2532     128 -40.2532     129 -42.6256     130 -43.8318
 
 
 
 E-fermi :  -1.9587     XC(G=0):  -4.1993     alpha+bet : -3.1975

 Fermi energy:        -1.9586643168

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.4178      2.00000
      2     -31.8413      2.00000
      3     -31.3116      2.00000
      4     -31.3115      2.00000
      5     -30.7613      2.00000
      6     -30.1466      2.00000
      7     -30.0145      2.00000
      8     -30.0134      2.00000
      9     -28.6875      2.00000
     10     -28.6781      2.00000
     11     -27.9236      2.00000
     12     -27.9189      2.00000
     13     -25.8519      2.00000
     14     -25.7489      2.00000
     15     -25.5519      2.00000
     16     -25.5426      2.00000
     17     -25.4014      2.00000
     18     -25.2753      2.00000
     19     -25.2126      2.00000
     20     -25.1350      2.00000
     21     -25.1262      2.00000
     22     -24.7969      2.00000
     23     -24.7919      2.00000
     24     -24.6666      2.00000
     25     -24.6415      2.00000
     26     -24.5721      2.00000
     27     -24.4973      2.00000
     28     -24.4936      2.00000
     29     -24.4936      2.00000
     30     -24.4886      2.00000
     31     -24.4871      2.00000
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     84     -14.3352      2.00000
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     21     -25.1261      2.00000
     22     -24.7970      2.00000
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     24     -24.6666      2.00000
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     27     -24.4969      2.00000
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    263      -3.7378      2.00000
    264      -3.7189      2.00000
    265      -3.7124      2.00000
    266      -3.5919      2.00000
    267      -3.5483      2.00000
    268      -3.4795      2.00000
    269      -2.4609      2.00000
    270      -2.4162      2.00000
    271      -2.3418      2.00000
    272      -2.3203      2.00000
    273      -2.2065      2.00000
    274      -2.1933      2.00000
    275      -2.1549      2.00000
    276      -2.1371      2.00000
    277      -2.0798      1.99939
    278      -2.0427      1.98260
    279      -2.0139      1.88190
    280      -1.9837      1.52176
    281      -1.8059      0.00002
    282      -0.6549      0.00000
    283      -0.2401      0.00000
    284      -0.1884      0.00000
    285      -0.0915      0.00000
    286       0.2837      0.00000
    287       0.8107      0.00000
    288       0.9764      0.00000
    289       1.1407      0.00000
    290       1.2351      0.00000
    291       1.3080      0.00000
    292       1.3731      0.00000
    293       1.4917      0.00000
    294       1.5052      0.00000
    295       1.7995      0.00000
    296       1.8758      0.00000
    297       2.0165      0.00000
    298       2.0414      0.00000
    299       2.1107      0.00000
    300       2.1366      0.00000
    301       2.1686      0.00000
    302       2.2527      0.00000
    303       2.3504      0.00000
    304       2.4410      0.00000
    305       2.5026      0.00000
    306       2.5592      0.00000
    307       2.6273      0.00000
    308       2.6727      0.00000
    309       2.6989      0.00000
    310       2.7188      0.00000
    311       2.7773      0.00000
    312       2.8170      0.00000
    313       2.8695      0.00000
    314       2.8827      0.00000
    315       2.9778      0.00000
    316       2.9872      0.00000
    317       3.0088      0.00000
    318       3.0157      0.00000
    319       3.0840      0.00000
    320       3.1025      0.00000
    321       3.1635      0.00000
    322       3.1903      0.00000
    323       3.2068      0.00000
    324       3.2117      0.00000
    325       3.3677      0.00000
    326       3.3784      0.00000
    327       3.3883      0.00000
    328       3.4283      0.00000
    329       3.4651      0.00000
    330       3.4820      0.00000
    331       3.5152      0.00000
    332       3.5224      0.00000
    333       3.5852      0.00000
    334       3.6260      0.00000
    335       3.7151      0.00000
    336       3.7153      0.00000
    337       3.7392      0.00000
    338       3.7462      0.00000
    339       3.7880      0.00000
    340       3.8153      0.00000
    341       3.8848      0.00000
    342       3.8999      0.00000
    343       3.9260      0.00000
    344       3.9401      0.00000
    345       3.9538      0.00000
    346       3.9925      0.00000
    347       4.0356      0.00000
    348       4.0387      0.00000
    349       4.0659      0.00000
    350       4.1175      0.00000
    351       4.1196      0.00000
    352       4.1724      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.313  -0.000  -0.003   0.002  -0.000  -0.002   0.002
 -0.313  -1.854  -0.000  -0.004   0.004  -0.000  -0.004   0.004
 -0.000  -0.000 -17.285  -0.000   0.000 -17.019  -0.000   0.000
 -0.003  -0.004  -0.000 -17.302  -0.003  -0.000 -17.036  -0.002
  0.002   0.004   0.000  -0.003 -17.303   0.000  -0.002 -17.037
 -0.000  -0.000 -17.019  -0.000   0.000 -16.751  -0.000   0.000
 -0.002  -0.004  -0.000 -17.036  -0.002  -0.000 -16.767  -0.002
  0.002   0.004   0.000  -0.002 -17.037   0.000  -0.002 -16.768
  0.000   0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.003  -0.000  -0.000
 -0.004  -0.001  -0.000  -0.005  -0.002  -0.000  -0.004  -0.002
 -0.002  -0.000  -0.000   0.003  -0.003  -0.000   0.003  -0.003
 -0.007  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.064   0.058   0.000   0.065  -0.059   0.000   0.000   0.003   0.002   0.005
 -0.006   0.207   0.000   0.151  -0.208   0.000  -0.115   0.168   0.000   0.000  -0.010  -0.009  -0.019
  0.000   0.000   4.121   0.000   0.000  -1.990   0.000   0.000  -0.072   0.088   0.000   0.000   0.000
 -0.064   0.151   0.000   2.743  -0.262   0.000  -0.818   0.229   0.000   0.000   0.013  -0.021  -0.053
  0.058  -0.208   0.000  -0.262   2.615   0.000   0.229  -0.702   0.000   0.000   0.030  -0.015  -0.003
  0.000   0.000  -1.990   0.000   0.000   1.875   0.000   0.000   0.060  -0.073   0.000   0.000   0.000
  0.065  -0.115   0.000  -0.818   0.229   0.000   0.901  -0.198   0.000   0.000  -0.004   0.015   0.047
 -0.059   0.168   0.000   0.229  -0.702   0.000  -0.198   0.798   0.000   0.000  -0.023   0.017  -0.003
  0.000   0.000  -0.072   0.000   0.000   0.060   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.088   0.000   0.000  -0.073   0.000   0.000  -0.002   0.011   0.000   0.000   0.000
  0.003  -0.010   0.000   0.013   0.030   0.000  -0.004  -0.023   0.000   0.000   0.002  -0.001   0.001
  0.002  -0.009   0.000  -0.021  -0.015   0.000   0.015   0.017   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.019   0.000  -0.053  -0.003   0.000   0.047  -0.003   0.000   0.000   0.001   0.001   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196469
  Edisp (eV):   -8.22508

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89323.64228 88409.26245************    -0.00000    -0.00000   131.97713
  Hartree 98429.51260 98121.67899-86601.49139    -0.00000    -0.00000   133.77885
  E(xc)   -2500.33973 -2503.93241 -2505.31757     0.00000     0.00000     0.01199
  Local  ************************178973.05288     0.00000     0.00000  -259.58041
  n-local  -661.99492  -678.04160  -684.51504    -0.00000     0.00000    -2.87197
  augment   149.25630   159.61064   163.00100     0.00000     0.00000    -1.98564
  Kinetic 10087.59835 10283.50684 10302.10881     0.00000    -0.00000    -3.57749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.28622    -8.78444    -7.10180     0.00000    -0.00000     0.21156
  -------------------------------------------------------------------------------------
  Total     -10.96701     2.14756    -5.58255     0.00000     0.00000    -2.03598
  in kB      -4.76892     0.93385    -2.42753     0.00000     0.00000    -0.88533
  external pressure =       -2.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.190E+03 -.127E-11 0.757E+03   -.189E+03 0.500E-14 -.759E+03   -.160E+01 0.000E+00 0.157E+01   0.178E+00 -.633E-12 0.303E-01
   -.149E+03 0.680E-12 -.188E+02   0.150E+03 -.461E-14 0.158E+02   -.742E+00 0.000E+00 0.263E+01   -.678E-01 -.393E-12 0.318E+00
   0.334E+02 -.580E+02 0.135E+03   -.332E+02 0.574E+02 -.139E+03   -.132E+00 0.704E+00 0.368E+01   -.342E-01 -.129E+00 0.489E+00
   0.334E+02 0.580E+02 0.135E+03   -.332E+02 -.574E+02 -.139E+03   -.132E+00 -.704E+00 0.368E+01   -.342E-01 0.129E+00 0.489E+00
   -.111E+03 0.169E-11 0.132E+02   0.110E+03 -.311E-14 -.154E+02   0.893E+00 0.000E+00 0.166E+01   0.249E-01 0.375E-13 0.280E+00
   0.165E+03 -.779E-12 0.113E+04   -.160E+03 -.213E-13 -.113E+04   -.386E+01 0.000E+00 -.211E+00   -.476E+00 -.381E-12 -.460E-01
   -.110E+03 -.120E+03 0.960E+03   0.111E+03 0.119E+03 -.961E+03   -.135E+00 0.676E+00 0.449E+00   -.305E+00 0.295E+00 0.935E-01
   -.110E+03 0.120E+03 0.960E+03   0.111E+03 -.119E+03 -.961E+03   -.135E+00 -.676E+00 0.449E+00   -.305E+00 -.295E+00 0.935E-01
   0.551E+01 -.138E+02 0.901E+02   -.597E+01 0.140E+02 -.919E+02   0.220E+00 -.236E+00 0.151E+01   0.715E-02 -.380E-01 0.263E-01
   0.551E+01 0.138E+02 0.901E+02   -.597E+01 -.140E+02 -.919E+02   0.220E+00 0.236E+00 0.151E+01   0.715E-02 0.380E-01 0.263E-01
   0.546E+01 -.341E+00 -.207E+03   -.668E+01 0.462E+00 0.206E+03   0.134E+01 -.152E+00 0.420E+00   0.108E-01 -.499E-01 0.570E-01
   0.546E+01 0.341E+00 -.207E+03   -.668E+01 -.462E+00 0.206E+03   0.134E+01 0.152E+00 0.420E+00   0.108E-01 0.499E-01 0.570E-01
   -.277E+01 -.433E-12 -.205E+03   0.382E+01 0.706E-18 0.204E+03   -.471E+00 0.000E+00 0.147E+01   -.512E-03 0.244E-12 0.254E-01
   0.129E+02 0.596E-12 -.271E+03   -.127E+02 -.582E-14 0.268E+03   -.618E-01 0.000E+00 0.323E+01   -.245E-01 -.739E-13 0.988E-01
   0.267E+01 -.176E+02 -.156E+03   -.178E+01 0.172E+02 0.156E+03   -.104E+01 0.506E+00 0.181E+00   -.117E-01 -.285E-01 0.479E-01
   0.267E+01 0.176E+02 -.156E+03   -.178E+01 -.172E+02 0.156E+03   -.104E+01 -.506E+00 0.181E+00   -.117E-01 0.285E-01 0.479E-01
   0.826E+01 0.487E+02 -.304E+03   -.452E+01 -.479E+02 0.298E+03   -.352E+01 -.605E+00 0.527E+01   0.154E-01 -.641E-01 0.164E+00
   0.826E+01 -.487E+02 -.304E+03   -.452E+01 0.479E+02 0.298E+03   -.352E+01 0.605E+00 0.527E+01   0.154E-01 0.641E-01 0.164E+00
   0.867E+01 0.153E+02 -.373E+03   -.862E+01 -.130E+02 0.371E+03   -.443E+00 -.199E+01 0.177E+01   -.313E-01 -.137E+00 0.243E+00
   0.867E+01 -.153E+02 -.373E+03   -.862E+01 0.130E+02 0.371E+03   -.443E+00 0.199E+01 0.177E+01   -.313E-01 0.137E+00 0.243E+00
   0.352E+02 0.176E+02 0.729E+03   -.360E+02 -.163E+02 -.733E+03   0.875E+00 -.178E+01 0.359E+01   0.180E-01 0.148E+00 -.649E-01
   0.352E+02 -.176E+02 0.729E+03   -.360E+02 0.163E+02 -.733E+03   0.875E+00 0.178E+01 0.359E+01   0.180E-01 -.148E+00 -.649E-01
   -.392E+02 0.479E+02 0.670E+03   0.408E+02 -.464E+02 -.675E+03   -.941E+00 -.174E+01 0.402E+01   -.154E+00 0.118E+00 0.339E+00
   -.392E+02 -.479E+02 0.670E+03   0.408E+02 0.464E+02 -.675E+03   -.941E+00 0.174E+01 0.402E+01   -.154E+00 -.118E+00 0.339E+00
   0.146E+03 -.143E-11 -.456E+02   -.147E+03 -.163E-14 0.449E+02   0.525E+00 0.000E+00 0.317E+00   -.133E-01 0.188E-12 0.237E+00
   0.463E+02 -.315E-12 -.824E+03   -.468E+02 0.280E-13 0.824E+03   0.256E+00 0.000E+00 -.897E+00   0.157E+00 0.555E-12 0.106E+00
   0.237E+02 -.967E+02 -.269E+03   -.241E+02 0.969E+02 0.268E+03   0.621E+00 0.230E-01 0.123E+01   0.265E-01 -.597E-01 0.232E+00
   0.237E+02 0.967E+02 -.269E+03   -.241E+02 -.969E+02 0.268E+03   0.621E+00 -.230E-01 0.123E+01   0.265E-01 0.597E-01 0.232E+00
   0.386E+02 0.251E-11 0.181E+03   -.369E+02 -.355E-14 -.187E+03   -.195E+01 0.000E+00 0.499E+01   0.794E-01 -.151E-13 0.269E+00
   0.461E+02 -.588E-12 0.623E+03   -.466E+02 0.178E-13 -.623E+03   0.380E+00 0.000E+00 0.240E+00   -.390E-02 -.864E-12 0.153E+00
   -.353E+02 -.673E+02 0.284E+03   0.348E+02 0.672E+02 -.284E+03   0.517E+00 0.522E-01 0.752E+00   0.231E-01 0.114E+00 0.239E+00
   -.353E+02 0.673E+02 0.284E+03   0.348E+02 -.672E+02 -.284E+03   0.517E+00 -.522E-01 0.752E+00   0.231E-01 -.114E+00 0.239E+00
   0.119E+02 -.142E+03 -.860E+03   -.107E+02 0.164E+03 0.896E+03   -.120E+01 -.220E+02 -.361E+02   -.564E-01 -.177E+00 0.161E+00
   0.119E+02 0.142E+03 -.860E+03   -.107E+02 -.164E+03 0.896E+03   -.120E+01 0.220E+02 -.361E+02   -.564E-01 0.177E+00 0.161E+00
   -.431E+02 0.278E+03 -.560E+03   0.481E+02 -.313E+03 0.577E+03   -.534E+01 0.353E+02 -.175E+02   0.501E-01 -.106E+00 0.168E+00
   -.431E+02 -.278E+03 -.560E+03   0.481E+02 0.313E+03 0.577E+03   -.534E+01 -.353E+02 -.175E+02   0.501E-01 0.106E+00 0.168E+00
   0.212E+03 0.651E+02 -.179E+03   -.249E+03 -.689E+02 0.160E+03   0.367E+02 0.382E+01 0.182E+02   -.501E-02 -.488E-01 0.160E+00
   0.212E+03 -.651E+02 -.179E+03   -.249E+03 0.689E+02 0.160E+03   0.367E+02 -.382E+01 0.182E+02   -.501E-02 0.488E-01 0.160E+00
   -.233E+02 -.144E+03 -.640E+03   0.276E+02 0.166E+03 0.664E+03   -.441E+01 -.221E+02 -.236E+02   0.730E-02 -.503E-01 0.964E-01
   -.233E+02 0.144E+03 -.640E+03   0.276E+02 -.166E+03 0.664E+03   -.441E+01 0.221E+02 -.236E+02   0.730E-02 0.503E-01 0.964E-01
   -.113E+03 0.209E+03 -.507E+03   0.129E+03 -.245E+03 0.511E+03   -.164E+02 0.359E+02 -.418E+01   -.111E+00 -.122E+00 0.351E+00
   -.113E+03 -.209E+03 -.507E+03   0.129E+03 0.245E+03 0.511E+03   -.164E+02 -.359E+02 -.418E+01   -.111E+00 0.122E+00 0.351E+00
   0.257E+03 0.135E+02 -.179E+03   -.298E+03 -.171E+02 0.155E+03   0.415E+02 0.380E+01 0.238E+02   0.161E-01 -.110E+00 0.226E+00
   0.257E+03 -.135E+02 -.179E+03   -.298E+03 0.171E+02 0.155E+03   0.415E+02 -.380E+01 0.238E+02   0.161E-01 0.110E+00 0.226E+00
   -.166E+03 -.487E+02 0.707E+02   0.196E+03 0.595E+02 -.112E+03   -.301E+02 -.109E+02 0.412E+02   0.402E-01 -.270E-01 0.172E+00
   -.166E+03 0.487E+02 0.707E+02   0.196E+03 -.595E+02 -.112E+03   -.301E+02 0.109E+02 0.412E+02   0.402E-01 0.270E-01 0.172E+00
   -.194E+03 -.471E+02 -.325E+02   0.226E+03 0.592E+02 -.439E+01   -.313E+02 -.117E+02 0.365E+02   -.608E-01 -.897E-01 0.214E+00
   -.194E+03 0.471E+02 -.325E+02   0.226E+03 -.592E+02 -.439E+01   -.313E+02 0.117E+02 0.365E+02   -.608E-01 0.897E-01 0.214E+00
   0.838E+02 0.336E-14 -.553E+03   -.601E+02 -.136E-13 0.563E+03   -.240E+02 0.000E+00 -.108E+02   0.189E+00 0.247E-12 0.489E+00
   0.321E+02 0.563E+02 0.617E+01   -.203E+02 -.201E+02 0.986E+01   -.118E+02 -.361E+02 -.161E+02   0.639E-01 -.879E-01 0.125E+00
   0.321E+02 -.563E+02 0.617E+01   -.203E+02 0.201E+02 0.986E+01   -.118E+02 0.361E+02 -.161E+02   0.639E-01 0.879E-01 0.125E+00
   -.948E+02 -.344E+02 -.750E+03   0.103E+03 0.191E+02 0.782E+03   -.789E+01 0.153E+02 -.316E+02   0.526E-02 -.823E-01 0.112E+00
   -.948E+02 0.344E+02 -.750E+03   0.103E+03 -.191E+02 0.782E+03   -.789E+01 -.153E+02 -.316E+02   0.526E-02 0.823E-01 0.112E+00
   -.725E+02 0.519E+02 -.685E+03   0.579E+02 -.177E+02 0.698E+03   0.146E+02 -.341E+02 -.133E+02   -.441E-01 -.741E-01 0.135E+00
   -.725E+02 -.519E+02 -.685E+03   0.579E+02 0.177E+02 0.698E+03   0.146E+02 0.341E+02 -.133E+02   -.441E-01 0.741E-01 0.135E+00
   -.230E+02 0.202E+02 0.146E+03   0.167E+02 -.124E+02 -.185E+03   0.627E+01 -.786E+01 0.391E+02   -.350E-02 -.544E-01 0.130E+00
   -.230E+02 -.202E+02 0.146E+03   0.167E+02 0.124E+02 -.185E+03   0.627E+01 0.786E+01 0.391E+02   -.350E-02 0.544E-01 0.130E+00
   -.357E+02 0.123E-11 0.475E+03   0.268E+02 -.859E-14 -.518E+03   0.899E+01 0.000E+00 0.431E+02   -.931E-01 -.111E-12 0.103E+00
   -.119E+03 -.242E+03 0.865E+03   0.134E+03 0.284E+03 -.886E+03   -.150E+02 -.423E+02 0.202E+02   0.791E-01 0.331E+00 0.203E-02
   -.119E+03 0.242E+03 0.865E+03   0.134E+03 -.284E+03 -.886E+03   -.150E+02 0.423E+02 0.202E+02   0.791E-01 -.331E+00 0.203E-02
   -.426E+01 0.317E+03 0.728E+03   0.968E+01 -.359E+03 -.731E+03   -.546E+01 0.422E+02 0.274E+01   0.363E-01 0.203E+00 -.108E-01
   -.426E+01 -.317E+03 0.728E+03   0.968E+01 0.359E+03 -.731E+03   -.546E+01 -.422E+02 0.274E+01   0.363E-01 -.203E+00 -.108E-01
   -.179E+03 -.113E+03 0.998E+03   0.210E+03 0.132E+03 -.103E+04   -.310E+02 -.193E+02 0.324E+02   -.768E-01 0.103E+00 -.232E-02
   -.179E+03 0.113E+03 0.998E+03   0.210E+03 -.132E+03 -.103E+04   -.310E+02 0.193E+02 0.324E+02   -.768E-01 -.103E+00 -.232E-02
   0.301E+03 -.246E+02 0.864E+03   -.347E+03 0.314E+02 -.882E+03   0.457E+02 -.696E+01 0.176E+02   0.160E+00 0.136E+00 0.797E-03
   0.301E+03 0.246E+02 0.864E+03   -.347E+03 -.314E+02 -.882E+03   0.457E+02 0.696E+01 0.176E+02   0.160E+00 -.136E+00 0.797E-03
   0.309E+02 0.164E+03 0.962E+03   -.433E+02 -.192E+03 -.996E+03   0.125E+02 0.279E+02 0.349E+02   -.152E+00 -.184E-01 -.950E-01
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   -.216E+02 -.754E+02 0.840E+02   0.248E+02 0.825E+02 -.855E+02   -.324E+01 -.704E+01 0.146E+01   0.228E-01 -.920E-02 0.260E-01
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 -----------------------------------------------------------------------------------------------
   0.340E+02 -.208E-10 -.227E+03   -.824E-12 0.360E-12 -.286E-11   -.330E+02 0.000E+00 0.214E+03   -.999E+00 0.493E-11 0.133E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.41983      8.02780      1.51847        -0.150479      0.000000      0.051976
      4.41365      8.02780      5.44995         0.006624      0.000000      0.034199
      5.27481     13.12580      4.22378         0.124034     -0.088852     -0.195361
      5.27481      2.92980      4.22378         0.124034      0.088852     -0.195361
      1.31970      0.00000      5.17408        -0.210928      0.000000     -0.277803
      2.39226      0.00000      0.03612         0.049216      0.000000     -0.044037
      2.88265      5.56779      1.19949         0.064638      0.018957     -0.048985
      2.88265     10.48781      1.19949         0.064638     -0.018957     -0.048985
      9.52826     11.95137      2.90046        -0.202586     -0.018423     -0.163277
      9.52826      4.10423      2.90046        -0.202586      0.018423     -0.163277
      1.25470     11.92951      8.59050         0.110726     -0.088864     -0.124538
      1.25470      4.12609      8.59050         0.110726      0.088864     -0.124538
      7.60233      0.00000      8.86613         0.590032      0.000000      0.389710
      3.20262      8.02780      9.15844         0.004205      0.000000     -0.084753
      5.45065     12.58185      8.04216        -0.052924      0.091046     -0.032935
      5.45065      3.47375      8.04216        -0.052924     -0.091046     -0.032935
      8.46755     13.30235      7.25568         0.167878      0.143476     -0.306499
      8.46755      2.75325      7.25568         0.167878     -0.143476     -0.306499
      3.50837     10.77473      7.59016        -0.433078      0.062511      0.237919
      3.50837      5.28087      7.59016        -0.433078     -0.062511      0.237919
      9.27409      5.48823      0.59238         0.047098     -0.288924     -0.388105
      9.27409     10.56737      0.59238         0.047098      0.288924     -0.388105
      4.63137      2.78340      0.96860         0.493001     -0.158336     -0.123402
      4.63137     13.27220      0.96860         0.493001      0.158336     -0.123402
      1.18098      8.02780      5.44861         0.021970      0.000000     -0.090865
      8.30970      8.02780     10.01546        -0.133247      0.000000     -0.124369
      3.56405     14.19924      6.88657         0.234475      0.153616      0.122851
      3.56405      1.85636      6.88657         0.234475     -0.153616      0.122851
      7.06450      0.00000      4.78404        -0.155961      0.000000      0.092700
     -0.02736      0.00000      2.32802        -0.173582      0.000000     -0.336107
      5.45711      6.02071      3.57284         0.060392     -0.011412     -0.014190
      5.45711     10.03489      3.57284         0.060392      0.011412     -0.014190
      3.49264     11.64284      8.84482        -0.031014     -0.133863     -0.033749
      3.49264      4.41276      8.84482        -0.031014      0.133863     -0.033749
      8.96726     12.08737      7.99957        -0.194369     -0.016079      0.021758
      8.96726      3.96823      7.99957        -0.194369      0.016079      0.021758
      7.02747     13.10374      6.91754         0.048910     -0.063643      0.117583
      7.02747      2.95186      6.91754         0.048910      0.063643      0.117583
      8.53506     14.44782      8.27086        -0.094621      0.221816      0.248439
      8.53506      1.60778      8.27086        -0.094621     -0.221816      0.248439
      3.91903      9.38897      7.96233        -0.030617     -0.048722      0.108775
      3.91903      6.66663      7.96233        -0.030617      0.048722      0.108775
      2.12231     10.82115      7.06024         0.172616      0.056132      0.095992
      2.12231      5.23445      7.06024         0.172616     -0.056132      0.095992
      9.33099     13.64189      6.14218        -0.292495     -0.155788      0.085274
      9.33099      2.41371      6.14218        -0.292495      0.155788      0.085274
      4.53950     11.28600      6.68419         0.290094      0.238601     -0.245537
      4.53950      4.76960      6.68419         0.290094     -0.238601     -0.245537
      1.34977      8.02780      8.44998        -0.126221      0.000000     -0.203488
      8.27089     10.95455      4.35587        -0.014081      0.068173      0.096254
      8.27089      5.10105      4.35587        -0.014081     -0.068173      0.096254
      1.46913     13.92432      9.01578        -0.009730     -0.054398      0.041735
      1.46913      2.13128      9.01578        -0.009730      0.054398      0.041735
      6.32770     10.84164      9.08507        -0.097351      0.042833     -0.107437
      6.32770      5.21396      9.08507        -0.097351     -0.042833     -0.107437
      1.53294     11.02066      4.04982        -0.091080     -0.202182     -0.068545
      1.53294      5.03494      4.04982        -0.091080      0.202182     -0.068545
      2.95930      8.02780      2.44558         0.008455      0.000000     -0.062603
      4.98874      4.09370      0.40821        -0.076407     -0.085232      0.018544
      4.98874     11.96190      0.40821        -0.076407      0.085232      0.018544
      9.51174      3.99985      0.81528         0.014045      0.253430     -0.056400
      9.51174     12.05575      0.81528         0.014045     -0.253430     -0.056400
      0.68093      6.04961     -0.31900         0.055197     -0.085565      0.128137
      0.68093     10.00599     -0.31900         0.055197      0.085565      0.128137
      7.90700      5.77787      0.13850         0.094537     -0.042539      0.098348
      7.90700     10.27773      0.13850         0.094537      0.042539      0.098348
      4.13744      1.85714     -0.06665        -0.067636      0.056410      0.222180
      4.13744     14.19846     -0.06665        -0.067636     -0.056410      0.222180
      5.79078      2.17242      1.71497        -0.138207      0.153239     -0.141421
      5.79078     13.88318      1.71497        -0.138207     -0.153239     -0.141421
      9.47943      6.03455      2.01860         0.026407      0.219712      0.172007
      9.47943     10.02105      2.01860         0.026407     -0.219712      0.172007
      3.55351      2.99679      2.03386        -0.251593      0.010073      0.329898
      3.55351     13.05881      2.03386        -0.251593     -0.010073      0.329898
      4.90010      8.02780     10.44512         0.008134      0.000000     -0.075761
      6.17736      0.00000     10.34307        -0.093590      0.000000      0.022756
     -0.54960      0.00000     10.52200        -0.308131      0.000000     -0.484694
      1.27438      2.52126      3.02540         0.421986      0.028462     -0.251506
      1.27438     13.53434      3.02540         0.421986     -0.028462     -0.251506
      5.73115     13.47697      9.85269        -0.034394     -0.146176     -0.016973
      5.73115      2.57863      9.85269        -0.034394      0.146176     -0.016973
      0.74696     10.57573     10.03967         0.128156      0.282658     -0.073349
      0.74696      5.47987     10.03967         0.128156     -0.282658     -0.073349
      8.03131      2.65741      2.92456        -0.261757      0.079733     -0.089227
      8.03131     13.39819      2.92456        -0.261757     -0.079733     -0.089227
      5.87889      0.00000      7.82491        -0.312689      0.000000     -0.030309
      1.24717      8.02780      7.42398         0.054812      0.000000      0.124761
      0.43942      8.02780      8.84843         0.131823      0.000000     -0.062979
      7.32921     10.76341      4.06960         0.025921      0.000091     -0.035200
      7.32921      5.29219      4.06960         0.025921     -0.000091     -0.035200
      8.68152     10.07473      4.28468         0.061638     -0.167340      0.066997
      8.68152      5.98087      4.28468         0.061638      0.167340      0.066997
      2.16621     14.24205      8.36491         0.061370     -0.064235      0.006093
      2.16621      1.81355      8.36491         0.061370      0.064235      0.006093
      0.59835     14.33994      8.75462        -0.017187     -0.092841      0.026559
      0.59835      1.71566      8.75462        -0.017187      0.092841      0.026559
      7.26828     10.63898      8.91325         0.021601      0.095232     -0.090667
      7.26828      5.41662      8.91325         0.021601     -0.095232     -0.090667
      5.84794      9.98927      9.00370         0.075546      0.275700     -0.035945
      5.84794      6.06633      9.00370         0.075546     -0.275700     -0.035945
      1.40728     10.12682      4.45543         0.044408      0.203255     -0.045213
      1.40728      5.92878      4.45543         0.044408     -0.203255     -0.045213
      1.93373     11.57865      4.73485        -0.000959     -0.006116      0.108554
      1.93373      4.47695      4.73485        -0.000959      0.006116      0.108554
      2.30076      8.02780      3.16653         0.006525      0.000000      0.011561
      3.85006      8.02780      2.84983        -0.038983      0.000000     -0.034010
      4.69646      8.02780     11.40016         0.049795      0.000000      0.091530
      5.89623      8.02780     10.36293        -0.075288      0.000000     -0.052723
      5.45491      0.00000      8.72019        -0.265369      0.000000      0.184503
     -0.82873      0.00000     11.44209        -0.139993      0.000000      0.414420
      5.47199      0.00000     11.01178         0.294276      0.000000     -0.030579
      0.41689      0.00000     10.49608         0.270464      0.000000     -0.004664
      2.16877      2.66316      2.51150        -0.190779      0.117852      0.308858
      2.16877     13.39244      2.51150        -0.190779     -0.117852      0.308858
      0.86640      1.74976      2.54736         0.058430      0.119688      0.303484
      0.86640     14.30584      2.54736         0.058430     -0.119688      0.303484
      5.83747     12.88237     10.61862         0.040645      0.160839     -0.237438
      5.83747      3.17323     10.61862         0.040645     -0.160839     -0.237438
      5.95062     14.42634     10.10839        -0.021934     -0.010150      0.038199
      5.95062      1.62926     10.10839        -0.021934      0.010150      0.038199
      0.05963      9.87944      9.89308        -0.162700     -0.088173      0.088872
      0.05963      6.17616      9.89308        -0.162700      0.088173      0.088872
      1.43608     10.13766     10.57693         0.051572     -0.031320      0.099736
      1.43608      5.91794     10.57693         0.051572      0.031320      0.099736
      8.43526      1.77983      2.73423        -0.102276     -0.049889      0.044223
      8.43526     14.27577      2.73423        -0.102276      0.049889      0.044223
      7.25685      2.67531      2.26600         0.064828     -0.016421      0.069195
      7.25685     13.38029      2.26600         0.064828      0.016421      0.069195
      6.66534      0.00000      6.01015         0.188497      0.000000     -0.176379
      5.10104      0.00000      7.21187         0.118887      0.000000     -0.003127
 -----------------------------------------------------------------------------------
    total drift:                               -0.032023     -0.000000      0.026577


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.0265289004 eV

  energy  without entropy=     -668.9802403645  energy(sigma->0) =     -669.00338463
 
 d Force = 0.4575414E-01[-0.567E-02, 0.972E-01]  d Energy = 0.4697677E-01-0.122E-02
 d Force =-0.2263223E+02[-0.218E+02,-0.234E+02]  d Ewald  =-0.2263105E+02-0.117E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1429644E-01  (-0.5519572E+01)
 number of electron     560.0000061 magnetization 
 augmentation part       34.6583619 magnetization 

  free energy =  -0.660787927875E+03  energy without entropy=  -0.660744875851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1709267E+00  (-0.1945996E+00)
 number of electron     560.0000062 magnetization 
 augmentation part       34.4953519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5640
  0.5640

  free energy =  -0.660958854580E+03  energy without entropy=  -0.660895251666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4920437E-01  (-0.1493438E+00)
 number of electron     560.0000061 magnetization 
 augmentation part       34.7942405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5362
  0.8527  0.2197

  free energy =  -0.661008058955E+03  energy without entropy=  -0.661005658731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.7654762E-01  (-0.3131261E-01)
 number of electron     560.0000061 magnetization 
 augmentation part       34.5904899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4066
  0.8523  0.2140  0.1534

  free energy =  -0.660931511339E+03  energy without entropy=  -0.660888680489E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2690520E-01  (-0.1944313E-01)
 number of electron     560.0000062 magnetization 
 augmentation part       34.6680449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6878
  1.3348  1.0185  0.2728  0.1251

  free energy =  -0.660904606137E+03  energy without entropy=  -0.660864263473E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2487739E-01  (-0.4505084E-01)
 number of electron     560.0000063 magnetization 
 augmentation part       34.5498194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7516
  1.8546  1.0398  0.3681  0.3681  0.1277

  free energy =  -0.660929483522E+03  energy without entropy=  -0.660884370344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2702300E-01  (-0.3092870E-01)
 number of electron     560.0000062 magnetization 
 augmentation part       34.6551297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8228
  2.2429  1.0351  0.8630  0.3339  0.3339  0.1277

  free energy =  -0.660902460525E+03  energy without entropy=  -0.660860452166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1619640E-02  (-0.4109166E-03)
 number of electron     560.0000062 magnetization 
 augmentation part       34.6245194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8664
  2.3494  1.0760  1.0760  0.7607  0.3376  0.3376  0.1277

  free energy =  -0.660900840885E+03  energy without entropy=  -0.660854335870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1178763E-03  (-0.1386512E-03)
 number of electron     560.0000062 magnetization 
 augmentation part       34.6245194 magnetization 

  free energy =  -0.660900723009E+03  energy without entropy=  -0.660854036187E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4229       2 -39.0900       3 -38.5794       4 -38.5794       5 -39.7819
       6 -38.0441       7 -37.2635       8 -37.2635       9 -41.7181      10 -41.7181
      11 -44.7515      12 -44.7515      13 -44.7257      14 -44.9134      15 -44.7305
      16 -44.7305      17 -99.5909      18 -99.5909      19-100.1279      20-100.1279
      21 -96.0747      22 -96.0747      23 -96.1164      24 -96.1164      25 -97.0279
      26 -98.3283      27 -98.0269      28 -98.0269      29 -98.9783      30 -96.6261
      31 -95.8799      32 -95.8799      33 -79.7282      34 -79.7282      35 -79.3039
      36 -79.3039      37 -79.3676      38 -79.3676      39 -79.4379      40 -79.4379
      41 -79.9962      42 -79.9962      43 -79.7086      44 -79.7086      45 -78.7013
      46 -78.7013      47 -79.5539      48 -79.5539      49 -79.8496      50 -78.0088
      51 -78.0088      52 -80.2255      53 -80.2255      54 -80.5326      55 -80.5326
      56 -78.6314      57 -78.6314      58 -77.8745      59 -75.5984      60 -75.5984
      61 -75.8927      62 -75.8927      63 -75.6733      64 -75.6733      65 -75.7024
      66 -75.7024      67 -75.7545      68 -75.7545      69 -75.8995      70 -75.8995
      71 -75.9252      72 -75.9252      73 -76.0082      74 -76.0082      75 -81.2859
      76 -79.3977      77 -81.1243      78 -77.5331      79 -77.5331      80 -80.6603
      81 -80.6603      82 -80.9628      83 -80.9628      84 -77.4556      85 -77.4556
      86 -80.5032      87 -42.3054      88 -43.3658      89 -41.1271      90 -41.1271
      91 -41.9840      92 -41.9840      93 -43.3083      94 -43.3083      95 -43.5185
      96 -43.5185      97 -44.0986      98 -44.0986      99 -44.2416     100 -44.2416
     101 -42.0970     102 -42.0970     103 -42.5738     104 -42.5738     105 -41.7973
     106 -41.8099     107 -44.9165     108 -44.3846     109 -44.0584     110 -45.0830
     111 -44.1645     112 -45.0496     113 -40.1572     114 -40.1572     115 -41.2063
     116 -41.2063     117 -44.6280     118 -44.6280     119 -43.6440     120 -43.6440
     121 -44.0952     122 -44.0952     123 -44.6388     124 -44.6388     125 -41.2637
     126 -41.2637     127 -40.3095     128 -40.3095     129 -42.7175     130 -43.9124
 
 
 
 E-fermi :  -1.9661     XC(G=0):  -4.1988     alpha+bet : -3.1975

 Fermi energy:        -1.9660927331

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.4691      2.00000
      2     -31.8250      2.00000
      3     -31.2979      2.00000
      4     -31.2979      2.00000
      5     -30.7582      2.00000
      6     -30.1403      2.00000
      7     -29.9930      2.00000
      8     -29.9919      2.00000
      9     -28.6561      2.00000
     10     -28.6468      2.00000
     11     -27.9000      2.00000
     12     -27.8954      2.00000
     13     -25.8520      2.00000
     14     -25.7684      2.00000
     15     -25.5324      2.00000
     16     -25.5227      2.00000
     17     -25.4017      2.00000
     18     -25.2683      2.00000
     19     -25.2086      2.00000
     20     -25.1143      2.00000
     21     -25.1097      2.00000
     22     -24.8183      2.00000
     23     -24.8134      2.00000
     24     -24.6725      2.00000
     25     -24.6334      2.00000
     26     -24.4925      2.00000
     27     -24.4862      2.00000
     28     -24.4861      2.00000
     29     -24.4786      2.00000
     30     -24.4771      2.00000
     31     -24.4258      2.00000
     32     -24.2572      2.00000
     33     -24.1040      2.00000
     34     -24.1034      2.00000
     35     -23.8979      2.00000
     36     -23.8972      2.00000
     37     -23.7208      2.00000
     38     -23.7117      2.00000
     39     -23.6159      2.00000
     40     -23.5890      2.00000
     41     -23.3669      2.00000
     42     -23.3001      2.00000
     43     -23.2985      2.00000
     44     -22.6861      2.00000
     45     -22.6858      2.00000
     46     -22.5850      2.00000
     47     -22.2375      2.00000
     48     -22.2237      2.00000
     49     -22.0392      2.00000
     50     -22.0364      2.00000
     51     -20.5043      2.00000
     52     -20.5036      2.00000
     53     -20.3934      2.00000
     54     -20.3932      2.00000
     55     -20.3499      2.00000
     56     -20.3473      2.00000
     57     -20.3180      2.00000
     58     -20.3171      2.00000
     59     -20.1572      2.00000
     60     -20.1565      2.00000
     61     -20.0030      2.00000
     62     -19.9991      2.00000
     63     -19.1434      2.00000
     64     -17.7981      2.00000
     65     -17.6593      2.00000
     66     -17.5672      2.00000
     67     -16.5743      2.00000
     68     -16.3843      2.00000
     69     -15.9894      2.00000
     70     -15.9069      2.00000
     71     -15.8505      2.00000
     72     -15.7257      2.00000
     73     -15.6741      2.00000
     74     -15.3853      2.00000
     75     -15.1178      2.00000
     76     -15.1101      2.00000
     77     -14.8251      2.00000
     78     -14.8230      2.00000
     79     -14.7787      2.00000
     80     -14.7762      2.00000
     81     -14.7373      2.00000
     82     -14.7350      2.00000
     83     -14.3428      2.00000
     84     -14.3267      2.00000
     85     -14.2282      2.00000
     86     -14.2117      2.00000
     87     -14.0573      2.00000
     88     -14.0252      2.00000
     89     -13.8691      2.00000
     90     -13.7859      2.00000
     91     -13.6843      2.00000
     92     -13.6553      2.00000
     93     -13.6490      2.00000
     94     -13.5856      2.00000
     95     -13.5828      2.00000
     96     -13.5786      2.00000
     97     -13.5755      2.00000
     98     -13.5212      2.00000
     99     -13.5170      2.00000
    100     -13.4978      2.00000
    101     -13.4343      2.00000
    102     -13.4319      2.00000
    103     -13.2467      2.00000
    104     -13.2173      2.00000
    105     -13.0626      2.00000
    106     -13.0035      2.00000
    107     -12.9811      2.00000
    108     -12.6978      2.00000
    109     -12.6964      2.00000
    110     -12.2831      2.00000
    111     -12.0545      2.00000
    112     -11.8966      2.00000
    113     -11.7067      2.00000
    114     -11.6405      2.00000
    115     -11.6287      2.00000
    116     -11.4932      2.00000
    117     -11.4390      2.00000
    118     -11.4196      2.00000
    119     -11.3281      2.00000
    120     -11.3096      2.00000
    121     -11.2305      2.00000
    122     -11.1701      2.00000
    123     -10.9772      2.00000
    124     -10.9653      2.00000
    125     -10.8684      2.00000
    126     -10.7912      2.00000
    127     -10.6198      2.00000
    128     -10.6130      2.00000
    129     -10.5993      2.00000
    130     -10.5489      2.00000
    131     -10.5372      2.00000
    132     -10.5306      2.00000
    133     -10.3974      2.00000
    134     -10.3841      2.00000
    135     -10.2915      2.00000
    136     -10.2876      2.00000
    137     -10.2296      2.00000
    138      -9.9343      2.00000
    139      -9.9153      2.00000
    140      -9.8869      2.00000
    141      -9.7942      2.00000
    142      -9.7905      2.00000
    143      -9.7374      2.00000
    144      -9.6818      2.00000
    145      -9.6435      2.00000
    146      -9.6068      2.00000
    147      -9.5679      2.00000
    148      -9.4027      2.00000
    149      -9.2869      2.00000
    150      -9.1660      2.00000
    151      -9.1635      2.00000
    152      -8.7577      2.00000
    153      -8.7189      2.00000
    154      -8.5550      2.00000
    155      -8.5358      2.00000
    156      -8.4227      2.00000
    157      -8.4074      2.00000
    158      -8.3852      2.00000
    159      -8.3126      2.00000
    160      -8.2216      2.00000
    161      -8.2162      2.00000
    162      -8.1068      2.00000
    163      -8.0877      2.00000
    164      -8.0303      2.00000
    165      -7.9832      2.00000
    166      -7.9674      2.00000
    167      -7.9443      2.00000
    168      -7.9232      2.00000
    169      -7.8857      2.00000
    170      -7.8381      2.00000
    171      -7.8340      2.00000
    172      -7.8207      2.00000
    173      -7.7682      2.00000
    174      -7.7282      2.00000
    175      -7.7184      2.00000
    176      -7.6885      2.00000
    177      -7.6273      2.00000
    178      -7.5922      2.00000
    179      -7.5483      2.00000
    180      -7.5278      2.00000
    181      -7.5150      2.00000
    182      -7.4242      2.00000
    183      -7.3991      2.00000
    184      -7.3678      2.00000
    185      -7.3371      2.00000
    186      -7.3272      2.00000
    187      -7.3223      2.00000
    188      -7.2728      2.00000
    189      -7.2271      2.00000
    190      -7.2146      2.00000
    191      -7.1891      2.00000
    192      -7.1724      2.00000
    193      -7.1682      2.00000
    194      -7.1233      2.00000
    195      -7.1197      2.00000
    196      -7.0424      2.00000
    197      -6.9111      2.00000
    198      -6.9001      2.00000
    199      -6.8601      2.00000
    200      -6.7430      2.00000
    201      -6.6825      2.00000
    202      -6.6709      2.00000
    203      -6.5961      2.00000
    204      -6.5600      2.00000
    205      -6.4751      2.00000
    206      -6.4338      2.00000
    207      -6.3927      2.00000
    208      -6.3435      2.00000
    209      -6.2608      2.00000
    210      -6.2558      2.00000
    211      -6.2478      2.00000
    212      -6.0898      2.00000
    213      -6.0592      2.00000
    214      -6.0454      2.00000
    215      -6.0032      2.00000
    216      -5.9490      2.00000
    217      -5.9081      2.00000
    218      -5.8308      2.00000
    219      -5.8104      2.00000
    220      -5.7758      2.00000
    221      -5.7392      2.00000
    222      -5.6935      2.00000
    223      -5.6259      2.00000
    224      -5.6169      2.00000
    225      -5.5880      2.00000
    226      -5.5794      2.00000
    227      -5.4669      2.00000
    228      -5.4264      2.00000
    229      -5.3987      2.00000
    230      -5.3261      2.00000
    231      -5.1769      2.00000
    232      -5.1522      2.00000
    233      -5.1064      2.00000
    234      -4.9429      2.00000
    235      -4.8684      2.00000
    236      -4.8362      2.00000
    237      -4.7963      2.00000
    238      -4.6914      2.00000
    239      -4.6759      2.00000
    240      -4.6735      2.00000
    241      -4.6415      2.00000
    242      -4.5106      2.00000
    243      -4.4744      2.00000
    244      -4.4504      2.00000
    245      -4.4145      2.00000
    246      -4.3650      2.00000
    247      -4.3532      2.00000
    248      -4.2563      2.00000
    249      -4.2241      2.00000
    250      -4.1745      2.00000
    251      -4.1736      2.00000
    252      -4.1607      2.00000
    253      -4.0606      2.00000
    254      -4.0376      2.00000
    255      -4.0318      2.00000
    256      -3.9717      2.00000
    257      -3.9708      2.00000
    258      -3.9330      2.00000
    259      -3.8842      2.00000
    260      -3.8711      2.00000
    261      -3.8548      2.00000
    262      -3.8111      2.00000
    263      -3.7311      2.00000
    264      -3.6759      2.00000
    265      -3.6758      2.00000
    266      -3.5678      2.00000
    267      -3.5239      2.00000
    268      -3.4500      2.00000
    269      -2.4631      2.00000
    270      -2.4174      2.00000
    271      -2.3249      2.00000
    272      -2.3021      2.00000
    273      -2.2176      2.00000
    274      -2.1974      2.00000
    275      -2.1450      2.00000
    276      -2.1318      2.00000
    277      -2.0719      1.99725
    278      -2.0397      1.96276
    279      -2.0213      1.88154
    280      -1.9882      1.46810
    281      -1.9806      1.31784
    282      -0.8566      0.00000
    283      -0.2759      0.00000
    284       0.1050      0.00000
    285       0.3573      0.00000
    286       0.5324      0.00000
    287       0.5572      0.00000
    288       0.7373      0.00000
    289       0.9265      0.00000
    290       1.1820      0.00000
    291       1.2013      0.00000
    292       1.4787      0.00000
    293       1.5534      0.00000
    294       1.5607      0.00000
    295       1.8347      0.00000
    296       1.8741      0.00000
    297       1.9313      0.00000
    298       1.9758      0.00000
    299       2.0534      0.00000
    300       2.1625      0.00000
    301       2.2213      0.00000
    302       2.2482      0.00000
    303       2.3087      0.00000
    304       2.3408      0.00000
    305       2.4981      0.00000
    306       2.5110      0.00000
    307       2.5158      0.00000
    308       2.5797      0.00000
    309       2.6557      0.00000
    310       2.7034      0.00000
    311       2.7215      0.00000
    312       2.7521      0.00000
    313       2.8214      0.00000
    314       2.8809      0.00000
    315       2.9342      0.00000
    316       3.0137      0.00000
    317       3.0538      0.00000
    318       3.0550      0.00000
    319       3.1019      0.00000
    320       3.1476      0.00000
    321       3.2095      0.00000
    322       3.2104      0.00000
    323       3.2462      0.00000
    324       3.3064      0.00000
    325       3.3612      0.00000
    326       3.3752      0.00000
    327       3.4118      0.00000
    328       3.4668      0.00000
    329       3.4938      0.00000
    330       3.6010      0.00000
    331       3.6053      0.00000
    332       3.6360      0.00000
    333       3.6384      0.00000
    334       3.6685      0.00000
    335       3.6993      0.00000
    336       3.7381      0.00000
    337       3.7464      0.00000
    338       3.8110      0.00000
    339       3.8285      0.00000
    340       3.8411      0.00000
    341       3.8802      0.00000
    342       3.9129      0.00000
    343       3.9420      0.00000
    344       3.9744      0.00000
    345       3.9748      0.00000
    346       4.0188      0.00000
    347       4.0659      0.00000
    348       4.0892      0.00000
    349       4.1048      0.00000
    350       4.1388      0.00000
    351       4.2008      0.00000
    352       4.2626      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.4691      2.00000
      2     -31.8250      2.00000
      3     -31.2979      2.00000
      4     -31.2979      2.00000
      5     -30.7582      2.00000
      6     -30.1403      2.00000
      7     -29.9930      2.00000
      8     -29.9919      2.00000
      9     -28.6560      2.00000
     10     -28.6467      2.00000
     11     -27.9001      2.00000
     12     -27.8955      2.00000
     13     -25.8519      2.00000
     14     -25.7684      2.00000
     15     -25.5325      2.00000
     16     -25.5228      2.00000
     17     -25.4017      2.00000
     18     -25.2682      2.00000
     19     -25.2086      2.00000
     20     -25.1142      2.00000
     21     -25.1096      2.00000
     22     -24.8185      2.00000
     23     -24.8135      2.00000
     24     -24.6723      2.00000
     25     -24.6332      2.00000
     26     -24.4921      2.00000
     27     -24.4866      2.00000
     28     -24.4865      2.00000
     29     -24.4779      2.00000
     30     -24.4766      2.00000
     31     -24.4253      2.00000
     32     -24.2571      2.00000
     33     -24.1045      2.00000
     34     -24.1039      2.00000
     35     -23.8980      2.00000
     36     -23.8972      2.00000
     37     -23.7209      2.00000
     38     -23.7119      2.00000
     39     -23.6158      2.00000
     40     -23.5889      2.00000
     41     -23.3669      2.00000
     42     -23.3001      2.00000
     43     -23.2986      2.00000
     44     -22.6862      2.00000
     45     -22.6859      2.00000
     46     -22.5850      2.00000
     47     -22.2541      2.00000
     48     -22.2406      2.00000
     49     -22.0199      2.00000
     50     -22.0170      2.00000
     51     -20.5044      2.00000
     52     -20.5036      2.00000
     53     -20.3910      2.00000
     54     -20.3910      2.00000
     55     -20.3481      2.00000
     56     -20.3452      2.00000
     57     -20.3196      2.00000
     58     -20.3185      2.00000
     59     -20.1640      2.00000
     60     -20.1628      2.00000
     61     -20.0030      2.00000
     62     -19.9992      2.00000
     63     -19.1434      2.00000
     64     -17.7979      2.00000
     65     -17.6599      2.00000
     66     -17.5675      2.00000
     67     -16.5742      2.00000
     68     -16.3837      2.00000
     69     -15.9893      2.00000
     70     -15.9073      2.00000
     71     -15.8506      2.00000
     72     -15.7260      2.00000
     73     -15.6740      2.00000
     74     -15.3856      2.00000
     75     -15.1169      2.00000
     76     -15.1101      2.00000
     77     -14.8252      2.00000
     78     -14.8233      2.00000
     79     -14.7771      2.00000
     80     -14.7748      2.00000
     81     -14.7374      2.00000
     82     -14.7349      2.00000
     83     -14.3428      2.00000
     84     -14.3179      2.00000
     85     -14.2281      2.00000
     86     -14.2120      2.00000
     87     -14.0643      2.00000
     88     -13.9917      2.00000
     89     -13.8983      2.00000
     90     -13.7860      2.00000
     91     -13.6851      2.00000
     92     -13.6566      2.00000
     93     -13.6554      2.00000
     94     -13.5822      2.00000
     95     -13.5818      2.00000
     96     -13.5776      2.00000
     97     -13.5750      2.00000
     98     -13.5219      2.00000
     99     -13.5183      2.00000
    100     -13.4976      2.00000
    101     -13.4342      2.00000
    102     -13.4321      2.00000
    103     -13.2533      2.00000
    104     -13.2170      2.00000
    105     -13.0606      2.00000
    106     -12.9892      2.00000
    107     -12.9683      2.00000
    108     -12.7156      2.00000
    109     -12.7076      2.00000
    110     -12.2872      2.00000
    111     -12.0506      2.00000
    112     -11.9066      2.00000
    113     -11.7098      2.00000
    114     -11.6843      2.00000
    115     -11.6412      2.00000
    116     -11.5610      2.00000
    117     -11.4096      2.00000
    118     -11.3939      2.00000
    119     -11.2868      2.00000
    120     -11.2568      2.00000
    121     -11.2098      2.00000
    122     -11.1693      2.00000
    123     -10.9659      2.00000
    124     -10.7919      2.00000
    125     -10.7792      2.00000
    126     -10.7262      2.00000
    127     -10.6560      2.00000
    128     -10.6332      2.00000
    129     -10.5770      2.00000
    130     -10.5759      2.00000
    131     -10.5263      2.00000
    132     -10.5129      2.00000
    133     -10.4077      2.00000
    134     -10.3948      2.00000
    135     -10.3426      2.00000
    136     -10.2949      2.00000
    137     -10.2729      2.00000
    138     -10.2338      2.00000
    139     -10.1301      2.00000
    140      -9.9350      2.00000
    141      -9.9149      2.00000
    142      -9.8782      2.00000
    143      -9.7936      2.00000
    144      -9.6927      2.00000
    145      -9.6208      2.00000
    146      -9.5903      2.00000
    147      -9.4171      2.00000
    148      -9.1250      2.00000
    149      -9.1171      2.00000
    150      -9.0810      2.00000
    151      -9.0647      2.00000
    152      -8.7975      2.00000
    153      -8.7731      2.00000
    154      -8.5095      2.00000
    155      -8.4544      2.00000
    156      -8.4429      2.00000
    157      -8.4223      2.00000
    158      -8.4160      2.00000
    159      -8.3613      2.00000
    160      -8.2523      2.00000
    161      -8.2448      2.00000
    162      -8.2039      2.00000
    163      -8.0899      2.00000
    164      -8.0513      2.00000
    165      -8.0489      2.00000
    166      -7.9646      2.00000
    167      -7.9363      2.00000
    168      -7.8933      2.00000
    169      -7.8616      2.00000
    170      -7.8584      2.00000
    171      -7.7819      2.00000
    172      -7.7391      2.00000
    173      -7.7234      2.00000
    174      -7.7142      2.00000
    175      -7.6788      2.00000
    176      -7.6675      2.00000
    177      -7.6558      2.00000
    178      -7.6359      2.00000
    179      -7.5953      2.00000
    180      -7.5747      2.00000
    181      -7.4525      2.00000
    182      -7.4157      2.00000
    183      -7.3971      2.00000
    184      -7.3690      2.00000
    185      -7.3558      2.00000
    186      -7.3284      2.00000
    187      -7.3219      2.00000
    188      -7.2637      2.00000
    189      -7.2321      2.00000
    190      -7.2270      2.00000
    191      -7.1957      2.00000
    192      -7.1677      2.00000
    193      -7.1566      2.00000
    194      -7.1394      2.00000
    195      -7.1353      2.00000
    196      -7.0440      2.00000
    197      -6.9163      2.00000
    198      -6.8965      2.00000
    199      -6.8649      2.00000
    200      -6.7323      2.00000
    201      -6.6804      2.00000
    202      -6.6635      2.00000
    203      -6.5845      2.00000
    204      -6.5438      2.00000
    205      -6.4788      2.00000
    206      -6.4364      2.00000
    207      -6.3951      2.00000
    208      -6.3604      2.00000
    209      -6.2824      2.00000
    210      -6.2703      2.00000
    211      -6.2302      2.00000
    212      -6.0966      2.00000
    213      -6.0661      2.00000
    214      -6.0381      2.00000
    215      -6.0076      2.00000
    216      -5.9521      2.00000
    217      -5.9104      2.00000
    218      -5.8045      2.00000
    219      -5.7993      2.00000
    220      -5.7736      2.00000
    221      -5.7372      2.00000
    222      -5.6827      2.00000
    223      -5.6201      2.00000
    224      -5.6125      2.00000
    225      -5.5862      2.00000
    226      -5.5806      2.00000
    227      -5.4640      2.00000
    228      -5.4255      2.00000
    229      -5.3979      2.00000
    230      -5.3281      2.00000
    231      -5.1790      2.00000
    232      -5.1438      2.00000
    233      -5.0985      2.00000
    234      -4.9400      2.00000
    235      -4.8821      2.00000
    236      -4.8757      2.00000
    237      -4.8208      2.00000
    238      -4.7537      2.00000
    239      -4.7000      2.00000
    240      -4.6738      2.00000
    241      -4.6331      2.00000
    242      -4.4867      2.00000
    243      -4.4783      2.00000
    244      -4.4342      2.00000
    245      -4.4024      2.00000
    246      -4.3612      2.00000
    247      -4.3212      2.00000
    248      -4.2598      2.00000
    249      -4.2268      2.00000
    250      -4.1831      2.00000
    251      -4.1767      2.00000
    252      -4.1626      2.00000
    253      -4.0564      2.00000
    254      -4.0406      2.00000
    255      -4.0203      2.00000
    256      -3.9692      2.00000
    257      -3.9588      2.00000
    258      -3.9241      2.00000
    259      -3.9064      2.00000
    260      -3.8966      2.00000
    261      -3.8748      2.00000
    262      -3.8335      2.00000
    263      -3.7309      2.00000
    264      -3.6939      2.00000
    265      -3.6915      2.00000
    266      -3.5642      2.00000
    267      -3.5223      2.00000
    268      -3.4551      2.00000
    269      -2.4639      2.00000
    270      -2.4174      2.00000
    271      -2.3242      2.00000
    272      -2.3027      2.00000
    273      -2.1931      2.00000
    274      -2.1768      2.00000
    275      -2.1522      2.00000
    276      -2.1355      2.00000
    277      -2.0810      1.99884
    278      -2.0469      1.97771
    279      -2.0229      1.89191
    280      -1.9902      1.50402
    281      -1.8166      0.00002
    282      -0.6416      0.00000
    283      -0.2373      0.00000
    284      -0.1897      0.00000
    285      -0.1040      0.00000
    286       0.3033      0.00000
    287       0.8103      0.00000
    288       0.9638      0.00000
    289       1.1489      0.00000
    290       1.2407      0.00000
    291       1.3157      0.00000
    292       1.3861      0.00000
    293       1.4992      0.00000
    294       1.5017      0.00000
    295       1.7945      0.00000
    296       1.8634      0.00000
    297       2.0171      0.00000
    298       2.0470      0.00000
    299       2.1261      0.00000
    300       2.1735      0.00000
    301       2.1802      0.00000
    302       2.2584      0.00000
    303       2.3421      0.00000
    304       2.4418      0.00000
    305       2.4960      0.00000
    306       2.5694      0.00000
    307       2.6337      0.00000
    308       2.6687      0.00000
    309       2.6932      0.00000
    310       2.7291      0.00000
    311       2.7887      0.00000
    312       2.8136      0.00000
    313       2.8797      0.00000
    314       2.8871      0.00000
    315       2.9712      0.00000
    316       2.9911      0.00000
    317       3.0104      0.00000
    318       3.0161      0.00000
    319       3.0880      0.00000
    320       3.1059      0.00000
    321       3.1636      0.00000
    322       3.1916      0.00000
    323       3.2082      0.00000
    324       3.2120      0.00000
    325       3.3718      0.00000
    326       3.3854      0.00000
    327       3.4017      0.00000
    328       3.4402      0.00000
    329       3.4711      0.00000
    330       3.4755      0.00000
    331       3.5221      0.00000
    332       3.5374      0.00000
    333       3.6012      0.00000
    334       3.6271      0.00000
    335       3.7239      0.00000
    336       3.7241      0.00000
    337       3.7381      0.00000
    338       3.7481      0.00000
    339       3.7967      0.00000
    340       3.8292      0.00000
    341       3.8873      0.00000
    342       3.9087      0.00000
    343       3.9099      0.00000
    344       3.9483      0.00000
    345       3.9493      0.00000
    346       3.9940      0.00000
    347       4.0474      0.00000
    348       4.0560      0.00000
    349       4.0569      0.00000
    350       4.1159      0.00000
    351       4.1310      0.00000
    352       4.1701      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.311  -0.000  -0.003   0.002  -0.000  -0.003   0.002
 -0.311  -1.854  -0.000  -0.004   0.004  -0.000  -0.004   0.004
 -0.000  -0.000 -17.283   0.000  -0.000 -17.018   0.000  -0.000
 -0.003  -0.004   0.000 -17.300  -0.002   0.000 -17.035  -0.002
  0.002   0.004  -0.000  -0.002 -17.301  -0.000  -0.002 -17.035
 -0.000  -0.000 -17.018   0.000  -0.000 -16.750   0.000  -0.000
 -0.003  -0.004   0.000 -17.035  -0.002   0.000 -16.766  -0.002
  0.002   0.004  -0.000  -0.002 -17.035  -0.000  -0.002 -16.767
 -0.000  -0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
  0.000   0.000  -0.004  -0.000  -0.000  -0.003  -0.000  -0.000
 -0.004  -0.001   0.000  -0.005  -0.002   0.000  -0.004  -0.002
 -0.002  -0.000  -0.000   0.003  -0.003  -0.000   0.003  -0.003
 -0.007  -0.002   0.000   0.000   0.004   0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.063   0.060   0.000   0.064  -0.061   0.000   0.000   0.003   0.001   0.005
 -0.006   0.207   0.000   0.148  -0.211   0.000  -0.112   0.171   0.000   0.000  -0.010  -0.009  -0.018
  0.000   0.000   4.104   0.000   0.000  -1.976   0.000   0.000  -0.072   0.087   0.000   0.000   0.000
 -0.063   0.148   0.000   2.741  -0.250   0.000  -0.816   0.219   0.000   0.000   0.014  -0.021  -0.053
  0.060  -0.211   0.000  -0.250   2.634   0.000   0.219  -0.718   0.000   0.000   0.031  -0.016  -0.004
  0.000   0.000  -1.976   0.000   0.000   1.863   0.000   0.000   0.060  -0.072   0.000   0.000   0.000
  0.064  -0.112   0.000  -0.816   0.219   0.000   0.899  -0.188   0.000   0.000  -0.005   0.015   0.047
 -0.061   0.171   0.000   0.219  -0.718   0.000  -0.188   0.811   0.000   0.000  -0.024   0.018  -0.002
  0.000   0.000  -0.072   0.000   0.000   0.060   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.087   0.000   0.000  -0.072   0.000   0.000  -0.002   0.011   0.000   0.000   0.000
  0.003  -0.010   0.000   0.014   0.031   0.000  -0.005  -0.024   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.009   0.000  -0.021  -0.016   0.000   0.015   0.018   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.018   0.000  -0.053  -0.004   0.000   0.047  -0.002   0.000   0.000   0.001   0.001   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196443
  Edisp (eV):   -8.22114

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89334.60914 88430.95119************    -0.00000    -0.00000   153.09595
  Hartree 98441.66907 98138.55048-86610.10153    -0.00000    -0.00000   143.33689
  E(xc)   -2500.48984 -2504.02587 -2505.43050     0.00000     0.00000     0.03891
  Local  ************************178992.82976    -0.00000     0.00000  -287.86347
  n-local  -661.83711  -677.68065  -684.62422    -0.00000    -0.00000    -2.42136
  augment   149.37321   159.48928   162.82299    -0.00000    -0.00000    -2.07986
  Kinetic 10089.80463 10282.26754 10301.27684    -0.00000    -0.00000    -5.75416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.34835    -8.76529    -7.11254     0.00000     0.00000     0.18415
  -------------------------------------------------------------------------------------
  Total     -11.32362     2.25207    -5.56913     0.00000     0.00000    -1.46295
  in kB      -4.92399     0.97930    -2.42170     0.00000     0.00000    -0.63615
  external pressure =       -2.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E+03 0.115E-11 0.754E+03   -.190E+03 -.657E-13 -.755E+03   -.162E+01 0.000E+00 0.156E+01   -.167E-01 0.940E-12 0.508E-01
   -.149E+03 -.255E-11 -.179E+02   0.150E+03 -.277E-12 0.152E+02   -.777E+00 0.000E+00 0.257E+01   -.297E-01 0.763E-12 0.944E-01
   0.330E+02 -.591E+02 0.134E+03   -.328E+02 0.582E+02 -.138E+03   -.113E+00 0.768E+00 0.371E+01   -.106E-01 0.289E-01 0.634E-01
   0.330E+02 0.591E+02 0.134E+03   -.328E+02 -.582E+02 -.138E+03   -.113E+00 -.768E+00 0.371E+01   -.106E-01 -.289E-01 0.634E-01
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   0.228E+02 -.615E+02 0.107E+03   -.258E+02 0.672E+02 -.111E+03   0.308E+01 -.575E+01 0.363E+01   -.159E-03 0.374E-02 0.575E-02
   -.726E+01 0.534E+02 -.208E+03   0.833E+01 -.586E+02 0.214E+03   -.103E+01 0.533E+01 -.640E+01   -.216E-02 -.716E-02 0.283E-02
   -.726E+01 -.534E+02 -.208E+03   0.833E+01 0.586E+02 0.214E+03   -.103E+01 -.533E+01 -.640E+01   -.216E-02 0.716E-02 0.283E-02
   -.150E+01 -.404E+02 -.153E+03   0.294E+01 0.470E+02 0.155E+03   -.147E+01 -.664E+01 -.176E+01   -.141E-02 -.257E-02 -.134E-04
   -.150E+01 0.404E+02 -.153E+03   0.294E+01 -.470E+02 0.155E+03   -.147E+01 0.664E+01 -.176E+01   -.141E-02 0.257E-02 -.134E-04
   0.592E+02 0.485E+02 -.115E+03   -.647E+02 -.539E+02 0.114E+03   0.541E+01 0.539E+01 0.113E+01   0.112E-01 -.599E-02 0.823E-02
   0.592E+02 -.485E+02 -.115E+03   -.647E+02 0.539E+02 0.114E+03   0.541E+01 -.539E+01 0.113E+01   0.112E-01 0.599E-02 0.823E-02
   -.523E+02 0.327E+02 -.190E+03   0.579E+02 -.361E+02 0.194E+03   -.562E+01 0.342E+01 -.472E+01   0.649E-02 -.137E-01 0.208E-02
   -.523E+02 -.327E+02 -.190E+03   0.579E+02 0.361E+02 0.194E+03   -.562E+01 -.342E+01 -.472E+01   0.649E-02 0.137E-01 0.208E-02
   -.223E+02 0.758E+02 0.839E+02   0.255E+02 -.831E+02 -.854E+02   -.330E+01 0.713E+01 0.145E+01   0.144E-02 -.450E-02 0.433E-02
   -.223E+02 -.758E+02 0.839E+02   0.255E+02 0.831E+02 -.854E+02   -.330E+01 -.713E+01 0.145E+01   0.144E-02 0.450E-02 0.433E-02
   0.311E+02 0.318E+01 0.122E+03   -.365E+02 -.306E+01 -.126E+03   0.537E+01 -.174E+00 0.453E+01   0.397E-02 -.386E-02 0.609E-02
   0.311E+02 -.318E+01 0.122E+03   -.365E+02 0.306E+01 -.126E+03   0.537E+01 0.174E+00 0.453E+01   0.397E-02 0.386E-02 0.609E-02
   0.189E+02 -.209E-12 -.393E+02   -.203E+02 0.563E-13 0.444E+02   0.154E+01 0.000E+00 -.497E+01   0.159E-02 -.179E-12 0.155E-02
   0.675E+02 -.276E-12 0.247E+01   -.738E+02 0.857E-13 -.778E+01   0.616E+01 0.000E+00 0.522E+01   -.379E-02 -.111E-12 0.147E-02
 -----------------------------------------------------------------------------------------------
   0.291E+02 -.178E-10 -.220E+03   -.526E-12 -.217E-12 0.373E-12   -.291E+02 0.000E+00 0.217E+03   0.142E-01 0.400E-11 0.309E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42991      8.02780      1.53021        -0.145929      0.000000      0.046792
      4.39773      8.02780      5.44811         0.021025      0.000000      0.030277
      5.27227     13.12468      4.22436         0.117683     -0.099371     -0.171815
      5.27227      2.93092      4.22436         0.117683      0.099371     -0.171815
      1.33068      0.00000      5.16875        -0.218017      0.000000     -0.287013
      2.37687      0.00000      0.02754         0.035108      0.000000     -0.042834
      2.88994      5.56789      1.19325         0.044793      0.032140     -0.038457
      2.88994     10.48771      1.19325         0.044793     -0.032140     -0.038457
      9.52579     11.94984      2.88762        -0.171071     -0.063578     -0.110213
      9.52579      4.10576      2.88762        -0.171071      0.063578     -0.110213
      1.25892     11.92790      8.58513         0.076849     -0.051415     -0.119418
      1.25892      4.12770      8.58513         0.076849      0.051415     -0.119418
      7.59983      0.00000      8.87005         0.636638      0.000000      0.468259
      3.19820      8.02780      9.15551        -0.027297      0.000000     -0.076517
      5.43699     12.60127      8.03151        -0.029892      0.058762     -0.078549
      5.43699      3.45433      8.03151        -0.029892     -0.058762     -0.078549
      8.47063     13.30316      7.25377        -0.124472      0.167497     -0.015814
      8.47063      2.75244      7.25377        -0.124472     -0.167497     -0.015814
      3.50299     10.77449      7.58698         0.108331      0.090934     -0.037432
      3.50299      5.28111      7.58698         0.108331     -0.090934     -0.037432
      9.27825      5.49125      0.58529         0.064116     -0.025567     -0.169951
      9.27825     10.56435      0.58529         0.064116      0.025567     -0.169951
      4.63635      2.77993      0.97410         0.094573     -0.123307      0.091972
      4.63635     13.27567      0.97410         0.094573      0.123307      0.091972
      1.16609      8.02780      5.45047         0.030855      0.000000     -0.074070
      8.31571      8.02780     10.00827        -0.147226      0.000000     -0.091469
      3.59402     14.20306      6.90902         0.185981      0.164979      0.106203
      3.59402      1.85254      6.90902         0.185981     -0.164979      0.106203
      7.07115      0.00000      4.78189        -0.092959      0.000000     -0.137705
     -0.03975      0.00000      2.31986        -0.143838      0.000000     -0.317387
      5.45904      6.01554      3.57873         0.062655      0.003452     -0.021703
      5.45904     10.04006      3.57873         0.062655     -0.003452     -0.021703
      3.48774     11.64745      8.83509        -0.085310     -0.126448      0.066749
      3.48774      4.40815      8.83509        -0.085310      0.126448      0.066749
      8.96859     12.08569      7.99805        -0.176785      0.061308     -0.005615
      8.96859      3.96991      7.99805        -0.176785     -0.061308     -0.005615
      7.02992     13.10486      6.91440         0.088438     -0.074150      0.105505
      7.02992      2.95074      6.91440         0.088438      0.074150      0.105505
      8.52822     14.45195      8.27139         0.011029      0.048744      0.169347
      8.52822      1.60365      8.27139         0.011029     -0.048744      0.169347
      3.91929      9.38857      7.96225        -0.099824      0.063766      0.092690
      3.91929      6.66703      7.96225        -0.099824     -0.063766      0.092690
      2.12334     10.82030      7.05140         0.010230      0.038268      0.074221
      2.12334      5.23530      7.05140         0.010230     -0.038268      0.074221
      9.33199     13.64628      6.14593        -0.115453     -0.111549     -0.100990
      9.33199      2.40932      6.14593        -0.115453      0.111549     -0.100990
      4.54046     11.28771      6.67678         0.030517      0.098142     -0.012761
      4.54046      4.76789      6.67678         0.030517     -0.098142     -0.012761
      1.34012      8.02780      8.45219         0.150017      0.000000     -0.297123
      8.27742     10.95659      4.35538        -0.009109     -0.065620      0.055110
      8.27742      5.09901      4.35538        -0.009109      0.065620      0.055110
      1.46485     13.92476      9.02404         0.027500     -0.045010     -0.010153
      1.46485      2.13084      9.02404         0.027500      0.045010     -0.010153
      6.32567     10.86094      9.07968         0.030025      0.137864     -0.083574
      6.32567      5.19466      9.07968         0.030025     -0.137864     -0.083574
      1.54223     11.02094      4.04387        -0.037647     -0.020663     -0.036293
      1.54223      5.03466      4.04387        -0.037647      0.020663     -0.036293
      2.95412      8.02780      2.45057        -0.080124      0.000000     -0.058842
      4.99656      4.08519      0.40706         0.026411     -0.001417     -0.059286
      4.99656     11.97041      0.40706         0.026411      0.001417     -0.059286
      9.52238      4.00950      0.80413         0.010637      0.038396      0.009109
      9.52238     12.04610      0.80413         0.010637     -0.038396      0.009109
      0.68558      6.05435     -0.32182         0.035658     -0.038735      0.091318
      0.68558     10.00125     -0.32182         0.035658      0.038735      0.091318
      7.90778      5.77768      0.13911         0.167453     -0.033145      0.119336
      7.90778     10.27792      0.13911         0.167453      0.033145      0.119336
      4.12674      1.85316     -0.05112        -0.048297     -0.021840      0.076832
      4.12674     14.20244     -0.05112        -0.048297      0.021840      0.076832
      5.78449      2.16272      1.72422         0.014347      0.104871     -0.111986
      5.78449     13.89288      1.72422         0.014347     -0.104871     -0.111986
      9.48895      6.03994      2.02092        -0.047970      0.094421     -0.084200
      9.48895     10.01566      2.02092        -0.047970     -0.094421     -0.084200
      3.55444      3.00921      2.03989        -0.131777     -0.001610      0.259803
      3.55444     13.04639      2.03989        -0.131777      0.001610      0.259803
      4.89367      8.02780     10.44320         0.019491      0.000000     -0.003331
      6.17615      0.00000     10.35657        -0.090069      0.000000      0.019076
     -0.55789      0.00000     10.51380        -0.391869      0.000000     -0.300930
      1.27250      2.51949      3.02579         0.222623      0.022771     -0.139748
      1.27250     13.53611      3.02579         0.222623     -0.022771     -0.139748
      5.71795     13.47484      9.84755        -0.029607     -0.026080     -0.008030
      5.71795      2.58076      9.84755        -0.029607      0.026080     -0.008030
      0.74865     10.57807     10.02996         0.087078      0.043124      0.022497
      0.74865      5.47753     10.02996         0.087078     -0.043124      0.022497
      8.02436      2.66346      2.91651        -0.181121      0.222687      0.026008
      8.02436     13.39214      2.91651        -0.181121     -0.222687      0.026008
      5.89091      0.00000      7.85749        -0.267698      0.000000      0.042093
      1.23853      8.02780      7.42577         0.033727      0.000000      0.118003
      0.43594      8.02780      8.85230        -0.061310      0.000000     -0.001124
      7.33299     10.77215      4.07095         0.042174      0.019813     -0.015353
      7.33299      5.28345      4.07095         0.042174     -0.019813     -0.015353
      8.67777     10.07009      4.27241         0.042138     -0.051176      0.079384
      8.67777      5.98551      4.27241         0.042138      0.051176      0.079384
      2.16477     14.25018      8.38067         0.042015     -0.085289      0.034595
      2.16477      1.80542      8.38067         0.042015      0.085289      0.034595
      0.59451     14.34082      8.76153        -0.038632     -0.093310      0.024208
      0.59451      1.71478      8.76153        -0.038632      0.093310      0.024208
      7.26866     10.66698      8.90486        -0.027751      0.111341     -0.091225
      7.26866      5.38862      8.90486        -0.027751     -0.111341     -0.091225
      5.85549     10.00635      9.00714         0.004763      0.149002     -0.059904
      5.85549      6.04925      9.00714         0.004763     -0.149002     -0.059904
      1.40931     10.13632      4.45902         0.017093      0.067259     -0.013802
      1.40931      5.91928      4.45902         0.017093     -0.067259     -0.013802
      1.94909     11.58079      4.72640        -0.042237     -0.045453      0.028270
      1.94909      4.47481      4.72640        -0.042237      0.045453      0.028270
      2.28902      8.02780      3.16670         0.025751      0.000000     -0.025432
      3.83982      8.02780      2.86152         0.033460      0.000000     -0.020413
      4.69174      8.02780     11.39947         0.036590      0.000000      0.054578
      5.88973      8.02780     10.36273        -0.075244      0.000000     -0.075903
      5.44916      0.00000      8.74705        -0.226308      0.000000      0.072443
     -0.83745      0.00000     11.43629        -0.125967      0.000000      0.290096
      5.49050      0.00000     11.04358         0.260194      0.000000      0.023086
      0.40694      0.00000     10.49207         0.365074      0.000000     -0.022354
      2.16272      2.66505      2.52363         0.012895      0.150532      0.180069
      2.16272     13.39055      2.52363         0.012895     -0.150532      0.180069
      0.86694      1.75359      2.53891         0.034306      0.069568      0.292739
      0.86694     14.30201      2.53891         0.034306     -0.069568      0.292739
      5.84445     12.87500     10.60370         0.042582      0.074094     -0.174131
      5.84445      3.18060     10.60370         0.042582     -0.074094     -0.174131
      5.93518     14.42090     10.11563        -0.013944      0.008961     -0.005893
      5.93518      1.63470     10.11563        -0.013944     -0.008961     -0.005893
      0.06455      9.87168      9.88548        -0.070695      0.052676      0.091463
      0.06455      6.18392      9.88548        -0.070695     -0.052676      0.091463
      1.42653     10.14729     10.59176        -0.006144      0.041389      0.024834
      1.42653      5.90831     10.59176        -0.006144     -0.041389      0.024834
      8.42856      1.78902      2.73036        -0.049811     -0.193043      0.009532
      8.42856     14.26658      2.73036        -0.049811      0.193043      0.009532
      7.24889      2.67856      2.26534        -0.022025     -0.027864     -0.016093
      7.24889     13.37704      2.26534        -0.022025      0.027864     -0.016093
      6.68743      0.00000      6.00345         0.113528      0.000000      0.062394
      5.14045      0.00000      7.22074        -0.058245      0.000000     -0.073461
 -----------------------------------------------------------------------------------
    total drift:                                0.008758     -0.000000      0.013389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.1218628525 eV

  energy  without entropy=     -669.0751760310  energy(sigma->0) =     -669.09851944
 
 d Force = 0.9600370E-01[ 0.593E-01, 0.133E+00]  d Energy = 0.9533395E-01 0.670E-03
 d Force =-0.2274474E+02[-0.223E+02,-0.232E+02]  d Ewald  =-0.2274508E+02 0.334E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.095334  1 .order   -0.096004   -0.132752   -0.059255
  (g-gl).g = 0.404E+00      g.g   = 0.428E+00  gl.gl    = 0.383E+00
 g(Force)  = 0.428E+00   g(Stress)= 0.000E+00 ortho     =-0.131E-01
 gamma     =   1.05487
 trial     =   0.32048
 opt step  =   0.57886  (harmonic =   0.57886) maximal distance =0.07118424
 next E    =  -669.146419   (d E  =  -0.11989)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4599611E-01  (-0.3588288E+01)
 number of electron     560.0000070 magnetization 
 augmentation part       34.6500667 magnetization 

  free energy =  -0.660854844780E+03  energy without entropy=  -0.660810775701E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1316675E+00  (-0.1482583E+00)
 number of electron     560.0000070 magnetization 
 augmentation part       34.5217089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3595
  0.3595

  free energy =  -0.660986512320E+03  energy without entropy=  -0.660937102807E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1436993E-01  (-0.1775822E+00)
 number of electron     560.0000070 magnetization 
 augmentation part       34.6606347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5142
  0.8340  0.1943

  free energy =  -0.660972142392E+03  energy without entropy=  -0.660927970456E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.9804508E-02  (-0.1008283E-01)
 number of electron     560.0000070 magnetization 
 augmentation part       34.7539989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4196
  0.8671  0.1959  0.1959

  free energy =  -0.660962337884E+03  energy without entropy=  -0.660948847582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2572160E-01  (-0.3772985E-02)
 number of electron     560.0000071 magnetization 
 augmentation part       34.6083568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6776
  1.3249  1.0418  0.2177  0.1260

  free energy =  -0.660936616284E+03  energy without entropy=  -0.660889458003E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1040052E-01  (-0.4136039E-01)
 number of electron     560.0000070 magnetization 
 augmentation part       34.5662035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  1.9543  1.0132  0.5046  0.2442  0.1224

  free energy =  -0.660947016804E+03  energy without entropy=  -0.660904746818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1753673E-01  (-0.2449779E-01)
 number of electron     560.0000070 magnetization 
 augmentation part       34.6702918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.1746  0.9498  0.8432  0.4643  0.2471  0.1229

  free energy =  -0.660929480074E+03  energy without entropy=  -0.660890271377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.2641959E-02  (-0.2204855E-03)
 number of electron     560.0000070 magnetization 
 augmentation part       34.6215464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8524
  2.2779  1.0606  1.0606  0.7642  0.4325  0.2479  0.1229

  free energy =  -0.660926838114E+03  energy without entropy=  -0.660879963195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.4002780E-04  (-0.3499908E-04)
 number of electron     560.0000070 magnetization 
 augmentation part       34.6215464 magnetization 

  free energy =  -0.660926878142E+03  energy without entropy=  -0.660879853175E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4090       2 -39.0718       3 -38.5665       4 -38.5665       5 -39.8249
       6 -38.0512       7 -37.2438       8 -37.2438       9 -41.7209      10 -41.7209
      11 -44.7557      12 -44.7557      13 -44.6356      14 -44.9264      15 -44.6739
      16 -44.6739      17 -99.5757      18 -99.5757      19-100.1152      20-100.1152
      21 -96.0710      22 -96.0710      23 -96.1031      24 -96.1031      25 -96.9947
      26 -98.3274      27 -98.0559      28 -98.0559      29 -99.0009      30 -96.6194
      31 -95.8541      32 -95.8541      33 -79.7386      34 -79.7386      35 -79.2953
      36 -79.2953      37 -79.3281      38 -79.3281      39 -79.3952      40 -79.3952
      41 -79.9816      42 -79.9816      43 -79.7277      44 -79.7277      45 -78.7254
      46 -78.7254      47 -79.4821      48 -79.4821      49 -79.8453      50 -77.9837
      51 -77.9837      52 -80.2458      53 -80.2458      54 -80.5004      55 -80.5004
      56 -78.6013      57 -78.6013      58 -77.8527      59 -75.6001      60 -75.6001
      61 -75.9177      62 -75.9177      63 -75.6701      64 -75.6701      65 -75.7020
      66 -75.7020      67 -75.7478      68 -75.7478      69 -75.9126      70 -75.9126
      71 -75.8786      72 -75.8786      73 -75.9470      74 -75.9470      75 -81.3003
      76 -79.3500      77 -81.1213      78 -77.5725      79 -77.5725      80 -80.6388
      81 -80.6388      82 -80.9628      83 -80.9628      84 -77.4769      85 -77.4769
      86 -80.4997      87 -42.2900      88 -43.4042      89 -41.0977      90 -41.0977
      91 -41.9243      92 -41.9243      93 -43.3445      94 -43.3445      95 -43.5234
      96 -43.5234      97 -44.0550      98 -44.0550      99 -44.2465     100 -44.2465
     101 -42.0982     102 -42.0982     103 -42.5321     104 -42.5321     105 -41.7596
     106 -41.8130     107 -44.9245     108 -44.4040     109 -44.0068     110 -45.0519
     111 -44.1234     112 -45.0660     113 -40.2385     114 -40.2385     115 -41.2433
     116 -41.2433     117 -44.6163     118 -44.6163     119 -43.6208     120 -43.6208
     121 -44.0503     122 -44.0503     123 -44.6170     124 -44.6170     125 -41.3138
     126 -41.3138     127 -40.3574     128 -40.3574     129 -42.7951     130 -43.9650
 
 
 
 E-fermi :  -1.9696     XC(G=0):  -4.1994     alpha+bet : -3.1975

 Fermi energy:        -1.9695856083

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5111      2.00000
      2     -31.8064      2.00000
      3     -31.2858      2.00000
      4     -31.2857      2.00000
      5     -30.7650      2.00000
      6     -30.1263      2.00000
      7     -29.9730      2.00000
      8     -29.9719      2.00000
      9     -28.6305      2.00000
     10     -28.6212      2.00000
     11     -27.8806      2.00000
     12     -27.8761      2.00000
     13     -25.8508      2.00000
     14     -25.7811      2.00000
     15     -25.5090      2.00000
     16     -25.4988      2.00000
     17     -25.3943      2.00000
     18     -25.2556      2.00000
     19     -25.1987      2.00000
     20     -25.0910      2.00000
     21     -25.0881      2.00000
     22     -24.8316      2.00000
     23     -24.8269      2.00000
     24     -24.6736      2.00000
     25     -24.6292      2.00000
     26     -24.4808      2.00000
     27     -24.4807      2.00000
     28     -24.4706      2.00000
     29     -24.4693      2.00000
     30     -24.4375      2.00000
     31     -24.3694      2.00000
     32     -24.2601      2.00000
     33     -24.1055      2.00000
     34     -24.1039      2.00000
     35     -23.8778      2.00000
     36     -23.8776      2.00000
     37     -23.7127      2.00000
     38     -23.7092      2.00000
     39     -23.5935      2.00000
     40     -23.5596      2.00000
     41     -23.3214      2.00000
     42     -23.2757      2.00000
     43     -23.2742      2.00000
     44     -22.6506      2.00000
     45     -22.6503      2.00000
     46     -22.5652      2.00000
     47     -22.2884      2.00000
     48     -22.2751      2.00000
     49     -22.0917      2.00000
     50     -22.0891      2.00000
     51     -20.5091      2.00000
     52     -20.5090      2.00000
     53     -20.3996      2.00000
     54     -20.3993      2.00000
     55     -20.3590      2.00000
     56     -20.3573      2.00000
     57     -20.3366      2.00000
     58     -20.3360      2.00000
     59     -20.1043      2.00000
     60     -20.1035      2.00000
     61     -19.9630      2.00000
     62     -19.9586      2.00000
     63     -19.1908      2.00000
     64     -17.8003      2.00000
     65     -17.6937      2.00000
     66     -17.6018      2.00000
     67     -16.5407      2.00000
     68     -16.3786      2.00000
     69     -16.0299      2.00000
     70     -15.9484      2.00000
     71     -15.8869      2.00000
     72     -15.7001      2.00000
     73     -15.6492      2.00000
     74     -15.3662      2.00000
     75     -15.1010      2.00000
     76     -15.0931      2.00000
     77     -14.8155      2.00000
     78     -14.8132      2.00000
     79     -14.7659      2.00000
     80     -14.7635      2.00000
     81     -14.7218      2.00000
     82     -14.7199      2.00000
     83     -14.3494      2.00000
     84     -14.3170      2.00000
     85     -14.2354      2.00000
     86     -14.2185      2.00000
     87     -14.0377      2.00000
     88     -14.0131      2.00000
     89     -13.8501      2.00000
     90     -13.7726      2.00000
     91     -13.6690      2.00000
     92     -13.6506      2.00000
     93     -13.6413      2.00000
     94     -13.6073      2.00000
     95     -13.5632      2.00000
     96     -13.5624      2.00000
     97     -13.5567      2.00000
     98     -13.4972      2.00000
     99     -13.4818      2.00000
    100     -13.4785      2.00000
    101     -13.4139      2.00000
    102     -13.4116      2.00000
    103     -13.2026      2.00000
    104     -13.1742      2.00000
    105     -13.0490      2.00000
    106     -12.9813      2.00000
    107     -12.9600      2.00000
    108     -12.7073      2.00000
    109     -12.7064      2.00000
    110     -12.3003      2.00000
    111     -12.0411      2.00000
    112     -11.8772      2.00000
    113     -11.6909      2.00000
    114     -11.6186      2.00000
    115     -11.6104      2.00000
    116     -11.4735      2.00000
    117     -11.4221      2.00000
    118     -11.4058      2.00000
    119     -11.3171      2.00000
    120     -11.2971      2.00000
    121     -11.2071      2.00000
    122     -11.1411      2.00000
    123     -10.9668      2.00000
    124     -10.9149      2.00000
    125     -10.8579      2.00000
    126     -10.8082      2.00000
    127     -10.6220      2.00000
    128     -10.6181      2.00000
    129     -10.5974      2.00000
    130     -10.5398      2.00000
    131     -10.5136      2.00000
    132     -10.5098      2.00000
    133     -10.3873      2.00000
    134     -10.3698      2.00000
    135     -10.2515      2.00000
    136     -10.2422      2.00000
    137     -10.2258      2.00000
    138      -9.9215      2.00000
    139      -9.9021      2.00000
    140      -9.8756      2.00000
    141      -9.8243      2.00000
    142      -9.7726      2.00000
    143      -9.7596      2.00000
    144      -9.6804      2.00000
    145      -9.6242      2.00000
    146      -9.6158      2.00000
    147      -9.5813      2.00000
    148      -9.4580      2.00000
    149      -9.3236      2.00000
    150      -9.1605      2.00000
    151      -9.1579      2.00000
    152      -8.7390      2.00000
    153      -8.7046      2.00000
    154      -8.5354      2.00000
    155      -8.5097      2.00000
    156      -8.4090      2.00000
    157      -8.3932      2.00000
    158      -8.3680      2.00000
    159      -8.2945      2.00000
    160      -8.2043      2.00000
    161      -8.1943      2.00000
    162      -8.0876      2.00000
    163      -8.0817      2.00000
    164      -8.0184      2.00000
    165      -7.9792      2.00000
    166      -7.9523      2.00000
    167      -7.9411      2.00000
    168      -7.9221      2.00000
    169      -7.8812      2.00000
    170      -7.8321      2.00000
    171      -7.8303      2.00000
    172      -7.8082      2.00000
    173      -7.7600      2.00000
    174      -7.7215      2.00000
    175      -7.7050      2.00000
    176      -7.6758      2.00000
    177      -7.6141      2.00000
    178      -7.5828      2.00000
    179      -7.5385      2.00000
    180      -7.5260      2.00000
    181      -7.5064      2.00000
    182      -7.4119      2.00000
    183      -7.3861      2.00000
    184      -7.3508      2.00000
    185      -7.3259      2.00000
    186      -7.3177      2.00000
    187      -7.3151      2.00000
    188      -7.2632      2.00000
    189      -7.2044      2.00000
    190      -7.1936      2.00000
    191      -7.1808      2.00000
    192      -7.1648      2.00000
    193      -7.1597      2.00000
    194      -7.1171      2.00000
    195      -7.1134      2.00000
    196      -7.0318      2.00000
    197      -6.9177      2.00000
    198      -6.8768      2.00000
    199      -6.8680      2.00000
    200      -6.7211      2.00000
    201      -6.6684      2.00000
    202      -6.6446      2.00000
    203      -6.6045      2.00000
    204      -6.5720      2.00000
    205      -6.4864      2.00000
    206      -6.4258      2.00000
    207      -6.3862      2.00000
    208      -6.3487      2.00000
    209      -6.2610      2.00000
    210      -6.2588      2.00000
    211      -6.2414      2.00000
    212      -6.1073      2.00000
    213      -6.0571      2.00000
    214      -6.0526      2.00000
    215      -6.0063      2.00000
    216      -5.9300      2.00000
    217      -5.9105      2.00000
    218      -5.8380      2.00000
    219      -5.8286      2.00000
    220      -5.7748      2.00000
    221      -5.7413      2.00000
    222      -5.7080      2.00000
    223      -5.6086      2.00000
    224      -5.6031      2.00000
    225      -5.5844      2.00000
    226      -5.5786      2.00000
    227      -5.4590      2.00000
    228      -5.4141      2.00000
    229      -5.3994      2.00000
    230      -5.3241      2.00000
    231      -5.1923      2.00000
    232      -5.1468      2.00000
    233      -5.1041      2.00000
    234      -4.9129      2.00000
    235      -4.8639      2.00000
    236      -4.8090      2.00000
    237      -4.7959      2.00000
    238      -4.7087      2.00000
    239      -4.6913      2.00000
    240      -4.6425      2.00000
    241      -4.6122      2.00000
    242      -4.4995      2.00000
    243      -4.4653      2.00000
    244      -4.4303      2.00000
    245      -4.3960      2.00000
    246      -4.3607      2.00000
    247      -4.3517      2.00000
    248      -4.2347      2.00000
    249      -4.2200      2.00000
    250      -4.1829      2.00000
    251      -4.1766      2.00000
    252      -4.1418      2.00000
    253      -4.0620      2.00000
    254      -4.0495      2.00000
    255      -4.0471      2.00000
    256      -3.9782      2.00000
    257      -3.9563      2.00000
    258      -3.9310      2.00000
    259      -3.8786      2.00000
    260      -3.8599      2.00000
    261      -3.8440      2.00000
    262      -3.7983      2.00000
    263      -3.7201      2.00000
    264      -3.6536      2.00000
    265      -3.6493      2.00000
    266      -3.5407      2.00000
    267      -3.4977      2.00000
    268      -3.4255      2.00000
    269      -2.4625      2.00000
    270      -2.4153      2.00000
    271      -2.3110      2.00000
    272      -2.2885      2.00000
    273      -2.2107      2.00000
    274      -2.1873      2.00000
    275      -2.1369      2.00000
    276      -2.1244      1.99999
    277      -2.0720      1.99623
    278      -2.0412      1.95722
    279      -2.0247      1.88110
    280      -1.9911      1.45721
    281      -1.9852      1.34132
    282      -0.8455      0.00000
    283      -0.2770      0.00000
    284       0.1119      0.00000
    285       0.3561      0.00000
    286       0.5390      0.00000
    287       0.5650      0.00000
    288       0.7331      0.00000
    289       0.9185      0.00000
    290       1.1926      0.00000
    291       1.2114      0.00000
    292       1.4787      0.00000
    293       1.5599      0.00000
    294       1.5605      0.00000
    295       1.8276      0.00000
    296       1.8895      0.00000
    297       1.9341      0.00000
    298       1.9816      0.00000
    299       2.0503      0.00000
    300       2.1570      0.00000
    301       2.2351      0.00000
    302       2.2495      0.00000
    303       2.3159      0.00000
    304       2.3437      0.00000
    305       2.5093      0.00000
    306       2.5172      0.00000
    307       2.5248      0.00000
    308       2.5805      0.00000
    309       2.6562      0.00000
    310       2.7110      0.00000
    311       2.7308      0.00000
    312       2.7542      0.00000
    313       2.8206      0.00000
    314       2.8857      0.00000
    315       2.9306      0.00000
    316       3.0148      0.00000
    317       3.0662      0.00000
    318       3.0686      0.00000
    319       3.0988      0.00000
    320       3.1567      0.00000
    321       3.2058      0.00000
    322       3.2087      0.00000
    323       3.2574      0.00000
    324       3.3186      0.00000
    325       3.3681      0.00000
    326       3.3749      0.00000
    327       3.4201      0.00000
    328       3.4685      0.00000
    329       3.5003      0.00000
    330       3.6097      0.00000
    331       3.6118      0.00000
    332       3.6258      0.00000
    333       3.6376      0.00000
    334       3.6796      0.00000
    335       3.7075      0.00000
    336       3.7364      0.00000
    337       3.7532      0.00000
    338       3.8130      0.00000
    339       3.8296      0.00000
    340       3.8478      0.00000
    341       3.8901      0.00000
    342       3.9165      0.00000
    343       3.9443      0.00000
    344       3.9685      0.00000
    345       3.9765      0.00000
    346       4.0233      0.00000
    347       4.0692      0.00000
    348       4.1036      0.00000
    349       4.1126      0.00000
    350       4.1407      0.00000
    351       4.2114      0.00000
    352       4.2719      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5111      2.00000
      2     -31.8064      2.00000
      3     -31.2858      2.00000
      4     -31.2857      2.00000
      5     -30.7650      2.00000
      6     -30.1263      2.00000
      7     -29.9730      2.00000
      8     -29.9719      2.00000
      9     -28.6304      2.00000
     10     -28.6212      2.00000
     11     -27.8807      2.00000
     12     -27.8762      2.00000
     13     -25.8508      2.00000
     14     -25.7811      2.00000
     15     -25.5092      2.00000
     16     -25.4990      2.00000
     17     -25.3943      2.00000
     18     -25.2556      2.00000
     19     -25.1987      2.00000
     20     -25.0909      2.00000
     21     -25.0880      2.00000
     22     -24.8318      2.00000
     23     -24.8270      2.00000
     24     -24.6734      2.00000
     25     -24.6290      2.00000
     26     -24.4811      2.00000
     27     -24.4810      2.00000
     28     -24.4701      2.00000
     29     -24.4688      2.00000
     30     -24.4370      2.00000
     31     -24.3688      2.00000
     32     -24.2600      2.00000
     33     -24.1061      2.00000
     34     -24.1045      2.00000
     35     -23.8778      2.00000
     36     -23.8776      2.00000
     37     -23.7129      2.00000
     38     -23.7094      2.00000
     39     -23.5933      2.00000
     40     -23.5594      2.00000
     41     -23.3214      2.00000
     42     -23.2757      2.00000
     43     -23.2742      2.00000
     44     -22.6508      2.00000
     45     -22.6504      2.00000
     46     -22.5651      2.00000
     47     -22.3044      2.00000
     48     -22.2913      2.00000
     49     -22.0733      2.00000
     50     -22.0706      2.00000
     51     -20.5091      2.00000
     52     -20.5090      2.00000
     53     -20.3977      2.00000
     54     -20.3976      2.00000
     55     -20.3559      2.00000
     56     -20.3536      2.00000
     57     -20.3405      2.00000
     58     -20.3392      2.00000
     59     -20.1096      2.00000
     60     -20.1084      2.00000
     61     -19.9630      2.00000
     62     -19.9586      2.00000
     63     -19.1908      2.00000
     64     -17.8001      2.00000
     65     -17.6943      2.00000
     66     -17.6020      2.00000
     67     -16.5405      2.00000
     68     -16.3780      2.00000
     69     -16.0298      2.00000
     70     -15.9488      2.00000
     71     -15.8869      2.00000
     72     -15.7004      2.00000
     73     -15.6490      2.00000
     74     -15.3665      2.00000
     75     -15.1001      2.00000
     76     -15.0930      2.00000
     77     -14.8155      2.00000
     78     -14.8134      2.00000
     79     -14.7643      2.00000
     80     -14.7621      2.00000
     81     -14.7218      2.00000
     82     -14.7198      2.00000
     83     -14.3494      2.00000
     84     -14.3087      2.00000
     85     -14.2354      2.00000
     86     -14.2188      2.00000
     87     -14.0443      2.00000
     88     -13.9827      2.00000
     89     -13.8763      2.00000
     90     -13.7723      2.00000
     91     -13.6697      2.00000
     92     -13.6572      2.00000
     93     -13.6416      2.00000
     94     -13.6042      2.00000
     95     -13.5618      2.00000
     96     -13.5615      2.00000
     97     -13.5571      2.00000
     98     -13.4984      2.00000
     99     -13.4824      2.00000
    100     -13.4783      2.00000
    101     -13.4138      2.00000
    102     -13.4118      2.00000
    103     -13.2089      2.00000
    104     -13.1747      2.00000
    105     -13.0473      2.00000
    106     -12.9661      2.00000
    107     -12.9462      2.00000
    108     -12.7262      2.00000
    109     -12.7175      2.00000
    110     -12.3040      2.00000
    111     -12.0379      2.00000
    112     -11.8864      2.00000
    113     -11.6940      2.00000
    114     -11.6668      2.00000
    115     -11.6179      2.00000
    116     -11.5449      2.00000
    117     -11.3974      2.00000
    118     -11.3825      2.00000
    119     -11.2708      2.00000
    120     -11.2375      2.00000
    121     -11.1829      2.00000
    122     -11.1379      2.00000
    123     -10.9162      2.00000
    124     -10.8088      2.00000
    125     -10.7646      2.00000
    126     -10.7083      2.00000
    127     -10.6633      2.00000
    128     -10.6465      2.00000
    129     -10.5707      2.00000
    130     -10.5552      2.00000
    131     -10.5036      2.00000
    132     -10.4945      2.00000
    133     -10.4140      2.00000
    134     -10.3871      2.00000
    135     -10.3521      2.00000
    136     -10.2566      2.00000
    137     -10.2295      2.00000
    138     -10.2295      2.00000
    139     -10.1667      2.00000
    140      -9.9204      2.00000
    141      -9.9011      2.00000
    142      -9.8670      2.00000
    143      -9.7614      2.00000
    144      -9.6886      2.00000
    145      -9.6044      2.00000
    146      -9.5963      2.00000
    147      -9.4771      2.00000
    148      -9.1234      2.00000
    149      -9.1227      2.00000
    150      -9.1068      2.00000
    151      -9.0973      2.00000
    152      -8.7766      2.00000
    153      -8.7568      2.00000
    154      -8.4880      2.00000
    155      -8.4371      2.00000
    156      -8.4165      2.00000
    157      -8.4040      2.00000
    158      -8.4015      2.00000
    159      -8.3426      2.00000
    160      -8.2358      2.00000
    161      -8.2325      2.00000
    162      -8.1896      2.00000
    163      -8.0727      2.00000
    164      -8.0453      2.00000
    165      -8.0358      2.00000
    166      -7.9567      2.00000
    167      -7.9319      2.00000
    168      -7.8862      2.00000
    169      -7.8556      2.00000
    170      -7.8480      2.00000
    171      -7.7759      2.00000
    172      -7.7330      2.00000
    173      -7.7130      2.00000
    174      -7.7054      2.00000
    175      -7.6643      2.00000
    176      -7.6580      2.00000
    177      -7.6470      2.00000
    178      -7.6232      2.00000
    179      -7.5934      2.00000
    180      -7.5659      2.00000
    181      -7.4468      2.00000
    182      -7.4000      2.00000
    183      -7.3842      2.00000
    184      -7.3579      2.00000
    185      -7.3380      2.00000
    186      -7.3224      2.00000
    187      -7.3155      2.00000
    188      -7.2556      2.00000
    189      -7.2045      2.00000
    190      -7.2041      2.00000
    191      -7.1899      2.00000
    192      -7.1641      2.00000
    193      -7.1491      2.00000
    194      -7.1326      2.00000
    195      -7.1276      2.00000
    196      -7.0352      2.00000
    197      -6.9084      2.00000
    198      -6.8783      2.00000
    199      -6.8760      2.00000
    200      -6.7127      2.00000
    201      -6.6607      2.00000
    202      -6.6422      2.00000
    203      -6.5963      2.00000
    204      -6.5588      2.00000
    205      -6.4900      2.00000
    206      -6.4290      2.00000
    207      -6.3912      2.00000
    208      -6.3644      2.00000
    209      -6.2850      2.00000
    210      -6.2662      2.00000
    211      -6.2317      2.00000
    212      -6.1130      2.00000
    213      -6.0658      2.00000
    214      -6.0461      2.00000
    215      -6.0090      2.00000
    216      -5.9349      2.00000
    217      -5.9112      2.00000
    218      -5.8195      2.00000
    219      -5.8125      2.00000
    220      -5.7741      2.00000
    221      -5.7390      2.00000
    222      -5.6961      2.00000
    223      -5.6215      2.00000
    224      -5.6123      2.00000
    225      -5.5646      2.00000
    226      -5.5641      2.00000
    227      -5.4528      2.00000
    228      -5.4099      2.00000
    229      -5.3973      2.00000
    230      -5.3258      2.00000
    231      -5.1949      2.00000
    232      -5.1392      2.00000
    233      -5.0968      2.00000
    234      -4.9110      2.00000
    235      -4.8829      2.00000
    236      -4.8540      2.00000
    237      -4.8208      2.00000
    238      -4.7588      2.00000
    239      -4.7067      2.00000
    240      -4.6423      2.00000
    241      -4.6027      2.00000
    242      -4.4771      2.00000
    243      -4.4676      2.00000
    244      -4.4147      2.00000
    245      -4.3791      2.00000
    246      -4.3569      2.00000
    247      -4.3259      2.00000
    248      -4.2450      2.00000
    249      -4.2246      2.00000
    250      -4.1878      2.00000
    251      -4.1785      2.00000
    252      -4.1439      2.00000
    253      -4.0691      2.00000
    254      -4.0382      2.00000
    255      -4.0381      2.00000
    256      -3.9663      2.00000
    257      -3.9584      2.00000
    258      -3.9251      2.00000
    259      -3.8932      2.00000
    260      -3.8869      2.00000
    261      -3.8651      2.00000
    262      -3.8186      2.00000
    263      -3.7199      2.00000
    264      -3.6693      2.00000
    265      -3.6686      2.00000
    266      -3.5371      2.00000
    267      -3.4960      2.00000
    268      -3.4309      2.00000
    269      -2.4630      2.00000
    270      -2.4151      2.00000
    271      -2.3107      2.00000
    272      -2.2893      2.00000
    273      -2.1843      2.00000
    274      -2.1651      2.00000
    275      -2.1448      2.00000
    276      -2.1286      1.99999
    277      -2.0813      1.99842
    278      -2.0489      1.97505
    279      -2.0267      1.89387
    280      -1.9934      1.49957
    281      -1.8223      0.00003
    282      -0.6302      0.00000
    283      -0.2331      0.00000
    284      -0.1882      0.00000
    285      -0.1132      0.00000
    286       0.3204      0.00000
    287       0.8107      0.00000
    288       0.9556      0.00000
    289       1.1549      0.00000
    290       1.2476      0.00000
    291       1.3221      0.00000
    292       1.3950      0.00000
    293       1.5024      0.00000
    294       1.5103      0.00000
    295       1.7935      0.00000
    296       1.8540      0.00000
    297       2.0161      0.00000
    298       2.0552      0.00000
    299       2.1386      0.00000
    300       2.1921      0.00000
    301       2.2040      0.00000
    302       2.2670      0.00000
    303       2.3365      0.00000
    304       2.4431      0.00000
    305       2.4942      0.00000
    306       2.5755      0.00000
    307       2.6387      0.00000
    308       2.6678      0.00000
    309       2.6888      0.00000
    310       2.7398      0.00000
    311       2.7992      0.00000
    312       2.8109      0.00000
    313       2.8857      0.00000
    314       2.8908      0.00000
    315       2.9610      0.00000
    316       2.9954      0.00000
    317       3.0095      0.00000
    318       3.0251      0.00000
    319       3.0838      0.00000
    320       3.1135      0.00000
    321       3.1661      0.00000
    322       3.1866      0.00000
    323       3.2083      0.00000
    324       3.2185      0.00000
    325       3.3771      0.00000
    326       3.3904      0.00000
    327       3.4140      0.00000
    328       3.4548      0.00000
    329       3.4647      0.00000
    330       3.4807      0.00000
    331       3.5302      0.00000
    332       3.5519      0.00000
    333       3.6144      0.00000
    334       3.6294      0.00000
    335       3.7257      0.00000
    336       3.7328      0.00000
    337       3.7376      0.00000
    338       3.7507      0.00000
    339       3.8035      0.00000
    340       3.8428      0.00000
    341       3.8893      0.00000
    342       3.8966      0.00000
    343       3.9097      0.00000
    344       3.9467      0.00000
    345       3.9577      0.00000
    346       3.9948      0.00000
    347       4.0451      0.00000
    348       4.0646      0.00000
    349       4.0710      0.00000
    350       4.1155      0.00000
    351       4.1390      0.00000
    352       4.1695      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.308   0.000  -0.003   0.002   0.000  -0.003   0.002
 -0.308  -1.856   0.000  -0.004   0.004   0.000  -0.004   0.004
  0.000   0.000 -17.280  -0.000   0.000 -17.015  -0.000   0.000
 -0.003  -0.004  -0.000 -17.297  -0.002  -0.000 -17.031  -0.002
  0.002   0.004   0.000  -0.002 -17.297   0.000  -0.002 -17.032
  0.000   0.000 -17.015  -0.000   0.000 -16.746  -0.000   0.000
 -0.003  -0.004  -0.000 -17.031  -0.002  -0.000 -16.762  -0.002
  0.002   0.004   0.000  -0.002 -17.032   0.000  -0.002 -16.763
  0.000   0.000   0.003   0.000   0.000   0.003   0.000   0.000
 -0.000  -0.000  -0.004   0.000   0.000  -0.003   0.000   0.000
 -0.004  -0.001  -0.000  -0.005  -0.002  -0.000  -0.004  -0.002
 -0.002  -0.000   0.000   0.003  -0.003   0.000   0.003  -0.003
 -0.007  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.062   0.061   0.000   0.063  -0.062   0.000   0.000   0.003   0.001   0.005
 -0.006   0.207   0.000   0.146  -0.213   0.000  -0.110   0.173   0.000   0.000  -0.010  -0.008  -0.018
  0.000   0.000   4.091   0.000   0.000  -1.963   0.000   0.000  -0.072   0.085   0.000   0.000   0.000
 -0.062   0.146   0.000   2.737  -0.238   0.000  -0.813   0.208   0.000   0.000   0.015  -0.021  -0.053
  0.061  -0.213   0.000  -0.238   2.648   0.000   0.208  -0.730   0.000   0.000   0.031  -0.016  -0.005
  0.000   0.000  -1.963   0.000   0.000   1.852   0.000   0.000   0.060  -0.070   0.000   0.000   0.000
  0.063  -0.110   0.000  -0.813   0.208   0.000   0.897  -0.179   0.000   0.000  -0.006   0.015   0.046
 -0.062   0.173   0.000   0.208  -0.730   0.000  -0.179   0.820   0.000   0.000  -0.024   0.018  -0.002
  0.000   0.000  -0.072   0.000   0.000   0.060   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.085   0.000   0.000  -0.070   0.000   0.000  -0.002   0.011   0.000   0.000   0.000
  0.003  -0.010   0.000   0.015   0.031   0.000  -0.006  -0.024   0.000   0.000   0.002  -0.001   0.001
  0.001  -0.008   0.000  -0.021  -0.016   0.000   0.015   0.018   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.018   0.000  -0.053  -0.005   0.000   0.046  -0.002   0.000   0.000   0.001   0.001   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196431
  Edisp (eV):   -8.21851

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89342.65212 88447.44603************    -0.00000     0.00000   169.70354
  Hartree 98451.65591 98153.38972-86617.72814    -0.00000    -0.00000   151.34383
  E(xc)   -2500.62145 -2504.10813 -2505.52578     0.00000     0.00000     0.05770
  Local  ************************179008.06520    -0.00000     0.00000  -311.05950
  n-local  -661.52482  -677.37098  -684.66246     0.00000     0.00000    -2.12627
  augment   149.41785   159.39897   162.67188    -0.00000    -0.00000    -2.12052
  Kinetic 10091.11847 10281.44195 10300.58598     0.00000     0.00000    -7.09958
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.39607    -8.74766    -7.11854     0.00000    -0.00000     0.16224
  -------------------------------------------------------------------------------------
  Total     -11.35463     2.00340    -5.76720     0.00000     0.00000    -1.13857
  in kB      -4.93748     0.87116    -2.50782     0.00000     0.00000    -0.49510
  external pressure =       -2.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E+03 -.120E-11 0.751E+03   -.191E+03 0.546E-13 -.753E+03   -.164E+01 0.000E+00 0.154E+01   -.810E-02 -.166E-12 -.545E-01
   -.149E+03 -.351E-11 -.173E+02   0.150E+03 0.143E-13 0.148E+02   -.804E+00 0.000E+00 0.252E+01   -.882E-02 -.853E-12 -.855E-01
   0.326E+02 -.598E+02 0.134E+03   -.325E+02 0.588E+02 -.138E+03   -.952E-01 0.823E+00 0.374E+01   0.126E-02 0.607E-01 -.121E+00
   0.326E+02 0.598E+02 0.134E+03   -.325E+02 -.588E+02 -.138E+03   -.952E-01 -.823E+00 0.374E+01   0.126E-02 -.607E-01 -.121E+00
   -.112E+03 -.191E-11 0.145E+02   0.111E+03 -.608E-13 -.165E+02   0.103E+01 0.000E+00 0.172E+01   0.109E-01 0.147E-11 -.818E-01
   0.164E+03 0.269E-12 0.114E+04   -.160E+03 -.342E-13 -.114E+04   -.388E+01 0.000E+00 -.346E+00   0.678E-01 -.809E-12 0.131E-03
   -.113E+03 -.121E+03 0.965E+03   0.113E+03 0.121E+03 -.965E+03   -.800E-01 0.767E+00 0.306E+00   0.469E-01 -.769E-01 -.616E-01
   -.113E+03 0.121E+03 0.965E+03   0.113E+03 -.121E+03 -.965E+03   -.800E-01 -.767E+00 0.306E+00   0.469E-01 0.769E-01 -.616E-01
   0.572E+01 -.149E+02 0.914E+02   -.619E+01 0.149E+02 -.931E+02   0.299E+00 -.138E+00 0.157E+01   -.200E-02 0.147E-01 -.155E-01
   0.572E+01 0.149E+02 0.914E+02   -.619E+01 -.149E+02 -.931E+02   0.299E+00 0.138E+00 0.157E+01   -.200E-02 -.147E-01 -.155E-01
   0.596E+01 -.119E+01 -.205E+03   -.719E+01 0.119E+01 0.205E+03   0.129E+01 -.218E-01 0.327E+00   -.158E-02 0.145E-01 -.109E-01
   0.596E+01 0.119E+01 -.205E+03   -.719E+01 -.119E+01 0.205E+03   0.129E+01 0.218E-01 0.327E+00   -.158E-02 -.145E-01 -.109E-01
   -.426E+01 -.268E-12 -.207E+03   0.514E+01 0.566E-14 0.206E+03   -.197E+00 0.000E+00 0.181E+01   0.292E-02 0.267E-12 -.124E-01
   0.128E+02 -.515E-12 -.271E+03   -.127E+02 -.353E-14 0.268E+03   -.123E+00 0.000E+00 0.314E+01   0.313E-02 -.173E-12 -.143E-01
   0.249E+01 -.171E+02 -.154E+03   -.176E+01 0.167E+02 0.154E+03   -.841E+00 0.337E+00 0.167E+00   -.126E-02 0.108E-01 -.141E-01
   0.249E+01 0.171E+02 -.154E+03   -.176E+01 -.167E+02 0.154E+03   -.841E+00 -.337E+00 0.167E+00   -.126E-02 -.108E-01 -.141E-01
   0.571E+01 0.501E+02 -.305E+03   -.224E+01 -.493E+02 0.300E+03   -.377E+01 -.755E+00 0.590E+01   0.683E-02 0.293E-01 -.522E-01
   0.571E+01 -.501E+02 -.305E+03   -.224E+01 0.493E+02 0.300E+03   -.377E+01 0.755E+00 0.590E+01   0.683E-02 -.293E-01 -.522E-01
   0.452E+01 0.191E+02 -.372E+03   -.450E+01 -.169E+02 0.370E+03   0.529E+00 -.211E+01 0.146E+01   -.304E-02 0.475E-01 -.535E-01
   0.452E+01 -.191E+02 -.372E+03   -.450E+01 0.169E+02 0.370E+03   0.529E+00 0.211E+01 0.146E+01   -.304E-02 -.475E-01 -.535E-01
   0.388E+02 0.131E+02 0.727E+03   -.394E+02 -.117E+02 -.731E+03   0.714E+00 -.116E+01 0.414E+01   -.931E-02 -.428E-01 -.217E-01
   0.388E+02 -.131E+02 0.727E+03   -.394E+02 0.117E+02 -.731E+03   0.714E+00 0.116E+01 0.414E+01   -.931E-02 0.428E-01 -.217E-01
   -.406E+02 0.477E+02 0.670E+03   0.417E+02 -.462E+02 -.674E+03   -.129E+01 -.153E+01 0.413E+01   0.308E-01 -.280E-01 -.724E-01
   -.406E+02 -.477E+02 0.670E+03   0.417E+02 0.462E+02 -.674E+03   -.129E+01 0.153E+01 0.413E+01   0.308E-01 0.280E-01 -.724E-01
   0.148E+03 -.304E-12 -.476E+02   -.148E+03 -.186E-14 0.472E+02   0.596E+00 0.000E+00 0.382E+00   -.643E-02 -.785E-12 -.632E-01
   0.524E+02 -.259E-11 -.823E+03   -.528E+02 0.266E-13 0.824E+03   0.260E+00 0.000E+00 -.779E+00   -.919E-02 -.727E-12 -.286E-02
   0.330E+02 -.995E+02 -.274E+03   -.333E+02 0.996E+02 0.273E+03   0.505E+00 -.224E-01 0.113E+01   0.374E-02 0.244E-01 -.556E-01
   0.330E+02 0.995E+02 -.274E+03   -.333E+02 -.996E+02 0.273E+03   0.505E+00 0.224E-01 0.113E+01   0.374E-02 -.244E-01 -.556E-01
   0.382E+02 -.907E-12 0.184E+03   -.365E+02 -.355E-13 -.189E+03   -.180E+01 0.000E+00 0.470E+01   0.483E-02 0.885E-12 -.778E-01
   0.458E+02 -.176E-12 0.624E+03   -.464E+02 0.622E-14 -.624E+03   0.485E+00 0.000E+00 0.265E+00   -.148E-01 0.395E-12 -.419E-01
   -.366E+02 -.703E+02 0.282E+03   0.361E+02 0.703E+02 -.283E+03   0.532E+00 0.888E-01 0.701E+00   0.171E-03 -.458E-01 -.728E-01
   -.366E+02 0.703E+02 0.282E+03   0.361E+02 -.703E+02 -.283E+03   0.532E+00 -.888E-01 0.701E+00   0.171E-03 0.458E-01 -.728E-01
   0.128E+02 -.140E+03 -.857E+03   -.112E+02 0.163E+03 0.893E+03   -.171E+01 -.226E+02 -.361E+02   -.367E-02 0.580E-01 -.472E-01
   0.128E+02 0.140E+03 -.857E+03   -.112E+02 -.163E+03 0.893E+03   -.171E+01 0.226E+02 -.361E+02   -.367E-02 -.580E-01 -.472E-01
   -.432E+02 0.276E+03 -.558E+03   0.481E+02 -.312E+03 0.575E+03   -.505E+01 0.353E+02 -.175E+02   0.610E-02 0.314E-01 -.375E-01
   -.432E+02 -.276E+03 -.558E+03   0.481E+02 0.312E+03 0.575E+03   -.505E+01 -.353E+02 -.175E+02   0.610E-02 -.314E-01 -.375E-01
   0.210E+03 0.659E+02 -.175E+03   -.247E+03 -.701E+02 0.158E+03   0.367E+02 0.400E+01 0.179E+02   0.404E-02 0.347E-01 -.555E-01
   0.210E+03 -.659E+02 -.175E+03   -.247E+03 0.701E+02 0.158E+03   0.367E+02 -.400E+01 0.179E+02   0.404E-02 -.347E-01 -.555E-01
   -.244E+02 -.139E+03 -.637E+03   0.281E+02 0.161E+03 0.661E+03   -.355E+01 -.221E+02 -.233E+02   0.485E-02 0.208E-01 -.423E-01
   -.244E+02 0.139E+03 -.637E+03   0.281E+02 -.161E+03 0.661E+03   -.355E+01 0.221E+02 -.233E+02   0.485E-02 -.208E-01 -.423E-01
   -.115E+03 0.208E+03 -.509E+03   0.132E+03 -.243E+03 0.513E+03   -.170E+02 0.355E+02 -.421E+01   0.148E-01 0.321E-01 -.730E-01
   -.115E+03 -.208E+03 -.509E+03   0.132E+03 0.243E+03 0.513E+03   -.170E+02 -.355E+02 -.421E+01   0.148E-01 -.321E-01 -.730E-01
   0.258E+03 0.136E+02 -.174E+03   -.300E+03 -.173E+02 0.150E+03   0.418E+02 0.373E+01 0.245E+02   0.118E-02 0.437E-01 -.593E-01
   0.258E+03 -.136E+02 -.174E+03   -.300E+03 0.173E+02 0.150E+03   0.418E+02 -.373E+01 0.245E+02   0.118E-02 -.437E-01 -.593E-01
   -.170E+03 -.513E+02 0.722E+02   0.201E+03 0.626E+02 -.114E+03   -.303E+02 -.114E+02 0.415E+02   0.541E-02 0.366E-01 -.511E-01
   -.170E+03 0.513E+02 0.722E+02   0.201E+03 -.626E+02 -.114E+03   -.303E+02 0.114E+02 0.415E+02   0.541E-02 -.366E-01 -.511E-01
   -.192E+03 -.429E+02 -.335E+02   0.223E+03 0.541E+02 -.200E+01   -.309E+02 -.112E+02 0.358E+02   -.305E-02 0.463E-01 -.586E-01
   -.192E+03 0.429E+02 -.335E+02   0.223E+03 -.541E+02 -.200E+01   -.309E+02 0.112E+02 0.358E+02   -.305E-02 -.463E-01 -.586E-01
   0.806E+02 0.123E-11 -.552E+03   -.562E+02 0.817E-14 0.562E+03   -.240E+02 0.000E+00 -.105E+02   -.591E-01 -.705E-12 -.857E-01
   0.305E+02 0.556E+02 0.592E+01   -.177E+02 -.202E+02 0.109E+02   -.128E+02 -.356E+02 -.168E+02   0.710E-02 0.426E-01 -.611E-01
   0.305E+02 -.556E+02 0.592E+01   -.177E+02 0.202E+02 0.109E+02   -.128E+02 0.356E+02 -.168E+02   0.710E-02 -.426E-01 -.611E-01
   -.937E+02 -.329E+02 -.750E+03   0.101E+03 0.167E+02 0.782E+03   -.733E+01 0.161E+02 -.317E+02   -.507E-02 0.233E-01 -.229E-01
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 -----------------------------------------------------------------------------------------------
   0.258E+02 -.820E-11 -.216E+03   0.796E-12 0.247E-12 -.183E-11   -.260E+02 0.000E+00 0.220E+03   0.186E+00 0.518E-11 -.383E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.43803      8.02780      1.53968        -0.147073      0.000000      0.048938
      4.38490      8.02780      5.44663         0.031459      0.000000      0.026899
      5.27022     13.12376      4.22483         0.114754     -0.107073     -0.157190
      5.27022      2.93184      4.22483         0.114754      0.107073     -0.157190
      1.33954      0.00000      5.16446        -0.224637      0.000000     -0.294663
      2.36446      0.00000      0.02062         0.036438      0.000000     -0.042430
      2.89582      5.56796      1.18822         0.040018      0.040214     -0.028796
      2.89582     10.48764      1.18822         0.040018     -0.040214     -0.028796
      9.52380     11.94860      2.87727        -0.146112     -0.101052     -0.061564
      9.52380      4.10700      2.87727        -0.146112      0.101052     -0.061564
      1.26231     11.92660      8.58080         0.049701     -0.020276     -0.115048
      1.26231      4.12900      8.58080         0.049701      0.020276     -0.115048
      7.59781      0.00000      8.87321         0.692688      0.000000      0.540939
      3.19463      8.02780      9.15315        -0.049590      0.000000     -0.074903
      5.42598     12.61693      8.02292        -0.002051      0.025414     -0.109545
      5.42598      3.43867      8.02292        -0.002051     -0.025414     -0.109545
      8.47310     13.30382      7.25223        -0.365980      0.183322      0.223421
      8.47310      2.75178      7.25223        -0.365980     -0.183322      0.223421
      3.49864     10.77430      7.58441         0.540826      0.109415     -0.250937
      3.49864      5.28130      7.58441         0.540826     -0.109415     -0.250937
      9.28160      5.49368      0.57957         0.080570      0.179323      0.027775
      9.28160     10.56192      0.57957         0.080570     -0.179323      0.027775
      4.64036      2.77713      0.97854        -0.210568     -0.075889      0.226693
      4.64036     13.27847      0.97854        -0.210568      0.075889      0.226693
      1.15408      8.02780      5.45196         0.037106      0.000000     -0.059783
      8.32055      8.02780     10.00247        -0.159567      0.000000     -0.064014
      3.61817     14.20614      6.92712         0.139965      0.180920      0.086689
      3.61817      1.84946      6.92712         0.139965     -0.180920      0.086689
      7.07651      0.00000      4.78015        -0.037867      0.000000     -0.333272
     -0.04974      0.00000      2.31329        -0.121367      0.000000     -0.303777
      5.46060      6.01137      3.58348         0.065204      0.014535     -0.027122
      5.46060     10.04423      3.58348         0.065204     -0.014535     -0.027122
      3.48378     11.65117      8.82724        -0.128509     -0.122011      0.147424
      3.48378      4.40443      8.82724        -0.128509      0.122011      0.147424
      8.96965     12.08433      7.99682        -0.161772      0.122403     -0.028506
      8.96965      3.97127      7.99682        -0.161772     -0.122403     -0.028506
      7.03189     13.10578      6.91186         0.121873     -0.082324      0.095701
      7.03189      2.94982      6.91186         0.121873      0.082324      0.095701
      8.52271     14.45527      8.27181         0.098007     -0.089801      0.104169
      8.52271      1.60033      8.27181         0.098007      0.089801      0.104169
      3.91949      9.38824      7.96220        -0.155363      0.151926      0.082096
      3.91949      6.66736      7.96220        -0.155363     -0.151926      0.082096
      2.12417     10.81961      7.04428        -0.125156      0.023668      0.055860
      2.12417      5.23599      7.04428        -0.125156     -0.023668      0.055860
      9.33280     13.64982      6.14896         0.030803     -0.073303     -0.254871
      9.33280      2.40578      6.14896         0.030803      0.073303     -0.254871
      4.54124     11.28909      6.67080        -0.167522     -0.007381      0.165595
      4.54124      4.76651      6.67080        -0.167522      0.007381      0.165595
      1.33234      8.02780      8.45398         0.377007      0.000000     -0.374429
      8.28269     10.95824      4.35498        -0.004540     -0.176350      0.019399
      8.28269      5.09736      4.35498        -0.004540      0.176350      0.019399
      1.46139     13.92510      9.03071         0.059601     -0.037621     -0.051472
      1.46139      2.13050      9.03071         0.059601      0.037621     -0.051472
      6.32404     10.87651      9.07533         0.131445      0.214393     -0.065781
      6.32404      5.17909      9.07533         0.131445     -0.214393     -0.065781
      1.54973     11.02115      4.03908         0.006474      0.121452     -0.011028
      1.54973      5.03445      4.03908         0.006474     -0.121452     -0.011028
      2.94995      8.02780      2.45458        -0.150383      0.000000     -0.055272
      5.00287      4.07833      0.40614         0.086747      0.029924     -0.095151
      5.00287     11.97727      0.40614         0.086747     -0.029924     -0.095151
      9.53095      4.01728      0.79514         0.007805     -0.155015      0.057745
      9.53095     12.03832      0.79514         0.007805      0.155015      0.057745
      0.68933      6.05817     -0.32409         0.035397      0.011473      0.032215
      0.68933      9.99743     -0.32409         0.035397     -0.011473      0.032215
      7.90840      5.77752      0.13959         0.197242     -0.020162      0.112389
      7.90840     10.27808      0.13959         0.197242      0.020162      0.112389
      4.11811      1.84996     -0.03860        -0.028878     -0.065036     -0.005289
      4.11811     14.20564     -0.03860        -0.028878      0.065036     -0.005289
      5.77942      2.15489      1.73168         0.121790      0.073724     -0.092031
      5.77942     13.90071      1.73168         0.121790     -0.073724     -0.092031
      9.49663      6.04428      2.02279        -0.106216     -0.004258     -0.278997
      9.49663     10.01132      2.02279        -0.106216      0.004258     -0.278997
      3.55518      3.01923      2.04475        -0.041005     -0.017577      0.205518
      3.55518     13.03637      2.04475        -0.041005      0.017577      0.205518
      4.88849      8.02780     10.44166         0.027397      0.000000      0.051625
      6.17518      0.00000     10.36746        -0.105987      0.000000      0.035377
     -0.56457      0.00000     10.50719        -0.456777      0.000000     -0.153386
      1.27098      2.51807      3.02611         0.050984      0.012217     -0.047080
      1.27098     13.53753      3.02611         0.050984     -0.012217     -0.047080
      5.70732     13.47312      9.84340        -0.024921      0.062136      0.013694
      5.70732      2.58248      9.84340        -0.024921     -0.062136      0.013694
      0.75001     10.57996     10.02213         0.070864     -0.154667      0.118890
      0.75001      5.47564     10.02213         0.070864      0.154667      0.118890
      8.01877      2.66834      2.91003        -0.113176      0.340037      0.118259
      8.01877     13.38726      2.91003        -0.113176     -0.340037      0.118259
      5.90059      0.00000      7.88376        -0.282226      0.000000      0.077074
      1.23157      8.02780      7.42722         0.017150      0.000000      0.111422
      0.43314      8.02780      8.85542        -0.220770      0.000000      0.051004
      7.33604     10.77919      4.07204         0.056448      0.034785      0.001060
      7.33604      5.27641      4.07204         0.056448     -0.034785      0.001060
      8.67475     10.06635      4.26252         0.025611      0.049176      0.091716
      8.67475      5.98925      4.26252         0.025611     -0.049176      0.091716
      2.16361     14.25673      8.39338         0.024543     -0.103216      0.058521
      2.16361      1.79887      8.39338         0.024543      0.103216      0.058521
      0.59143     14.34153      8.76710        -0.055090     -0.093488      0.021796
      0.59143      1.71407      8.76710        -0.055090      0.093488      0.021796
      7.26897     10.68955      8.89810        -0.069028      0.123037     -0.091061
      7.26897      5.36605      8.89810        -0.069028     -0.123037     -0.091061
      5.86158     10.02012      9.00992        -0.049038      0.048073     -0.077650
      5.86158      6.03548      9.00992        -0.049038     -0.048073     -0.077650
      1.41094     10.14398      4.46192        -0.005831     -0.037498      0.011846
      1.41094      5.91162      4.46192        -0.005831      0.037498      0.011846
      1.96147     11.58252      4.71958        -0.074805     -0.077844     -0.035309
      1.96147      4.47308      4.71958        -0.074805      0.077844     -0.035309
      2.27956      8.02780      3.16683         0.043668      0.000000     -0.056970
      3.83156      8.02780      2.87094         0.090131      0.000000     -0.010028
      4.68792      8.02780     11.39891         0.027478      0.000000      0.026384
      5.88449      8.02780     10.36257        -0.076176      0.000000     -0.094059
      5.44452      0.00000      8.76871        -0.188159      0.000000     -0.023121
     -0.84449      0.00000     11.43162        -0.114765      0.000000      0.191668
      5.50542      0.00000     11.06922         0.251633      0.000000      0.047771
      0.39893      0.00000     10.48884         0.441876      0.000000     -0.036453
      2.15783      2.66657      2.53340         0.186984      0.180071      0.073820
      2.15783     13.38903      2.53340         0.186984     -0.180071      0.073820
      0.86736      1.75667      2.53210         0.017691      0.032868      0.284915
      0.86736     14.29893      2.53210         0.017691     -0.032868      0.284915
      5.85007     12.86907     10.59167         0.045012      0.014721     -0.137796
      5.85007      3.18653     10.59167         0.045012     -0.014721     -0.137796
      5.92274     14.41651     10.12147        -0.009019      0.020832     -0.040961
      5.92274      1.63909     10.12147        -0.009019     -0.020832     -0.040961
      0.06851      9.86542      9.87936         0.000583      0.164726      0.092533
      0.06851      6.19018      9.87936         0.000583     -0.164726      0.092533
      1.41883     10.15505     10.60371        -0.067625      0.108871     -0.053532
      1.41883      5.90055     10.60371        -0.067625     -0.108871     -0.053532
      8.42316      1.79642      2.72723        -0.005989     -0.310070     -0.017662
      8.42316     14.25918      2.72723        -0.005989      0.310070     -0.017662
      7.24247      2.68118      2.26482        -0.098281     -0.037048     -0.086067
      7.24247     13.37442      2.26482        -0.098281      0.037048     -0.086067
      6.70523      0.00000      5.99804         0.054988      0.000000      0.264078
      5.17223      0.00000      7.22789        -0.174607      0.000000     -0.115205
 -----------------------------------------------------------------------------------
    total drift:                               -0.001270     -0.000000      0.002423


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.1453886076 eV

  energy  without entropy=     -669.0983636410  energy(sigma->0) =     -669.12187612
 
 d Force = 0.2326541E-01[-0.124E-02, 0.478E-01]  d Energy = 0.2352576E-01-0.260E-03
 d Force =-0.1771256E+02[-0.174E+02,-0.180E+02]  d Ewald  =-0.1771256E+02 0.202E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1313100E-01  (-0.3794185E+01)
 number of electron     560.0000043 magnetization 
 augmentation part       34.6476688 magnetization 

  free energy =  -0.660939969111E+03  energy without entropy=  -0.660896477762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1705708E+00  (-0.1988876E+00)
 number of electron     560.0000043 magnetization 
 augmentation part       34.5117722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3205
  0.3205

  free energy =  -0.661110539912E+03  energy without entropy=  -0.661053991497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4660271E-01  (-0.1685785E+00)
 number of electron     560.0000042 magnetization 
 augmentation part       34.7462853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4726
  0.7494  0.1958

  free energy =  -0.661063937198E+03  energy without entropy=  -0.661044157729E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2885852E-01  (-0.1063477E+00)
 number of electron     560.0000043 magnetization 
 augmentation part       34.5142297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4067
  0.8906  0.1648  0.1648

  free energy =  -0.661092795719E+03  energy without entropy=  -0.661043789426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7504995E-01  (-0.3758006E-01)
 number of electron     560.0000043 magnetization 
 augmentation part       34.6666137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7071
  1.4859  1.0148  0.1434  0.1843

  free energy =  -0.661017745769E+03  energy without entropy=  -0.660977818814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1163893E-01  (-0.2191413E-01)
 number of electron     560.0000043 magnetization 
 augmentation part       34.5699243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  1.9930  1.0144  0.6498  0.1993  0.1391

  free energy =  -0.661029384701E+03  energy without entropy=  -0.660982946924E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1032509E-01  (-0.2712675E-01)
 number of electron     560.0000043 magnetization 
 augmentation part       34.6280054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  2.1693  0.9366  0.9366  0.5066  0.2010  0.1391

  free energy =  -0.661019059613E+03  energy without entropy=  -0.660974634828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.3158863E-02  (-0.2420555E-02)
 number of electron     560.0000043 magnetization 
 augmentation part       34.6369288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8694
  2.3387  1.0696  1.0696  0.7100  0.5581  0.2008  0.1391

  free energy =  -0.661015900750E+03  energy without entropy=  -0.660971031756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1319560E-03  (-0.1471487E-03)
 number of electron     560.0000043 magnetization 
 augmentation part       34.6369288 magnetization 

  free energy =  -0.661015768794E+03  energy without entropy=  -0.660969108437E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4043       2 -39.0724       3 -38.5648       4 -38.5648       5 -39.8544
       6 -38.0474       7 -37.2268       8 -37.2268       9 -41.7107      10 -41.7107
      11 -44.7330      12 -44.7330      13 -44.5766      14 -44.9314      15 -44.6564
      16 -44.6564      17 -99.5625      18 -99.5625      19-100.1069      20-100.1069
      21 -96.0529      22 -96.0529      23 -96.1107      24 -96.1107      25 -96.9420
      26 -98.3338      27 -98.0880      28 -98.0880      29 -99.0190      30 -96.6189
      31 -95.8438      32 -95.8438      33 -79.7068      34 -79.7068      35 -79.2595
      36 -79.2595      37 -79.3546      38 -79.3546      39 -79.4161      40 -79.4161
      41 -79.9760      42 -79.9760      43 -79.6552      44 -79.6552      45 -78.6660
      46 -78.6660      47 -79.5579      48 -79.5579      49 -79.8245      50 -77.9649
      51 -77.9649      52 -80.2705      53 -80.2705      54 -80.4883      55 -80.4883
      56 -78.5616      57 -78.5616      58 -77.8330      59 -75.5798      60 -75.5798
      61 -75.8931      62 -75.8931      63 -75.6586      64 -75.6586      65 -75.6936
      66 -75.6936      67 -75.7511      68 -75.7511      69 -75.9472      70 -75.9472
      71 -75.8508      72 -75.8508      73 -75.9478      74 -75.9478      75 -81.3133
      76 -79.2957      77 -81.1662      78 -77.5961      79 -77.5961      80 -80.6167
      81 -80.6167      82 -80.9615      83 -80.9615      84 -77.4734      85 -77.4734
      86 -80.4636      87 -42.3390      88 -43.2829      89 -41.0950      90 -41.0950
      91 -41.9132      92 -41.9132      93 -43.4048      94 -43.4048      95 -43.5329
      96 -43.5329      97 -44.0606      98 -44.0606      99 -44.2182     100 -44.2182
     101 -42.0550     102 -42.0550     103 -42.5166     104 -42.5166     105 -41.7495
     106 -41.7683     107 -44.9339     108 -44.4406     109 -43.9471     110 -45.0107
     111 -44.1197     112 -44.9251     113 -40.3006     114 -40.3006     115 -41.3018
     116 -41.3018     117 -44.6155     118 -44.6155     119 -43.6032     120 -43.6032
     121 -44.0431     122 -44.0431     123 -44.6526     124 -44.6526     125 -41.2089
     126 -41.2089     127 -40.3682     128 -40.3682     129 -42.7929     130 -43.9718
 
 
 
 E-fermi :  -1.9626     XC(G=0):  -4.2028     alpha+bet : -3.1975

 Fermi energy:        -1.9625834404

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5398      2.00000
      2     -31.8065      2.00000
      3     -31.2851      2.00000
      4     -31.2851      2.00000
      5     -30.7615      2.00000
      6     -30.1213      2.00000
      7     -29.9558      2.00000
      8     -29.9547      2.00000
      9     -28.6281      2.00000
     10     -28.6190      2.00000
     11     -27.8713      2.00000
     12     -27.8666      2.00000
     13     -25.8088      2.00000
     14     -25.7992      2.00000
     15     -25.5165      2.00000
     16     -25.5065      2.00000
     17     -25.3747      2.00000
     18     -25.2507      2.00000
     19     -25.1766      2.00000
     20     -25.0777      2.00000
     21     -25.0711      2.00000
     22     -24.8543      2.00000
     23     -24.8502      2.00000
     24     -24.6305      2.00000
     25     -24.5913      2.00000
     26     -24.4844      2.00000
     27     -24.4716      2.00000
     28     -24.4704      2.00000
     29     -24.4673      2.00000
     30     -24.4672      2.00000
     31     -24.4191      2.00000
     32     -24.2402      2.00000
     33     -24.0805      2.00000
     34     -24.0793      2.00000
     35     -23.8971      2.00000
     36     -23.8959      2.00000
     37     -23.6709      2.00000
     38     -23.6571      2.00000
     39     -23.5785      2.00000
     40     -23.5562      2.00000
     41     -23.2889      2.00000
     42     -23.2447      2.00000
     43     -23.2432      2.00000
     44     -22.6419      2.00000
     45     -22.6415      2.00000
     46     -22.5390      2.00000
     47     -22.3078      2.00000
     48     -22.2947      2.00000
     49     -22.0859      2.00000
     50     -22.0837      2.00000
     51     -20.4940      2.00000
     52     -20.4938      2.00000
     53     -20.4176      2.00000
     54     -20.4173      2.00000
     55     -20.3801      2.00000
     56     -20.3785      2.00000
     57     -20.3097      2.00000
     58     -20.3083      2.00000
     59     -20.0974      2.00000
     60     -20.0968      2.00000
     61     -19.9349      2.00000
     62     -19.9305      2.00000
     63     -19.1940      2.00000
     64     -17.8094      2.00000
     65     -17.7330      2.00000
     66     -17.6403      2.00000
     67     -16.4889      2.00000
     68     -16.3753      2.00000
     69     -16.0567      2.00000
     70     -15.9755      2.00000
     71     -15.9129      2.00000
     72     -15.6906      2.00000
     73     -15.6414      2.00000
     74     -15.3641      2.00000
     75     -15.1001      2.00000
     76     -15.0943      2.00000
     77     -14.8164      2.00000
     78     -14.8139      2.00000
     79     -14.7668      2.00000
     80     -14.7647      2.00000
     81     -14.7176      2.00000
     82     -14.7159      2.00000
     83     -14.3463      2.00000
     84     -14.3094      2.00000
     85     -14.2326      2.00000
     86     -14.2154      2.00000
     87     -14.0324      2.00000
     88     -14.0057      2.00000
     89     -13.8462      2.00000
     90     -13.7044      2.00000
     91     -13.6656      2.00000
     92     -13.6633      2.00000
     93     -13.6363      2.00000
     94     -13.6150      2.00000
     95     -13.5581      2.00000
     96     -13.5449      2.00000
     97     -13.5394      2.00000
     98     -13.4799      2.00000
     99     -13.4616      2.00000
    100     -13.4550      2.00000
    101     -13.3965      2.00000
    102     -13.3942      2.00000
    103     -13.2089      2.00000
    104     -13.1806      2.00000
    105     -13.0357      2.00000
    106     -12.9739      2.00000
    107     -12.9522      2.00000
    108     -12.7355      2.00000
    109     -12.7329      2.00000
    110     -12.2744      2.00000
    111     -12.0373      2.00000
    112     -11.8849      2.00000
    113     -11.6866      2.00000
    114     -11.6230      2.00000
    115     -11.6067      2.00000
    116     -11.4693      2.00000
    117     -11.4134      2.00000
    118     -11.3975      2.00000
    119     -11.3043      2.00000
    120     -11.2829      2.00000
    121     -11.1847      2.00000
    122     -11.1082      2.00000
    123     -10.9614      2.00000
    124     -10.8851      2.00000
    125     -10.8639      2.00000
    126     -10.8145      2.00000
    127     -10.6223      2.00000
    128     -10.6142      2.00000
    129     -10.5837      2.00000
    130     -10.5176      2.00000
    131     -10.4821      2.00000
    132     -10.4666      2.00000
    133     -10.3859      2.00000
    134     -10.3637      2.00000
    135     -10.2827      2.00000
    136     -10.2272      2.00000
    137     -10.2244      2.00000
    138      -9.8989      2.00000
    139      -9.8784      2.00000
    140      -9.8716      2.00000
    141      -9.8201      2.00000
    142      -9.7722      2.00000
    143      -9.7364      2.00000
    144      -9.6788      2.00000
    145      -9.6187      2.00000
    146      -9.6061      2.00000
    147      -9.5874      2.00000
    148      -9.4892      2.00000
    149      -9.3355      2.00000
    150      -9.1402      2.00000
    151      -9.1384      2.00000
    152      -8.7512      2.00000
    153      -8.7144      2.00000
    154      -8.5324      2.00000
    155      -8.5108      2.00000
    156      -8.4092      2.00000
    157      -8.3785      2.00000
    158      -8.3551      2.00000
    159      -8.2815      2.00000
    160      -8.1971      2.00000
    161      -8.1891      2.00000
    162      -8.0843      2.00000
    163      -8.0832      2.00000
    164      -8.0236      2.00000
    165      -7.9770      2.00000
    166      -7.9439      2.00000
    167      -7.9381      2.00000
    168      -7.9321      2.00000
    169      -7.8728      2.00000
    170      -7.8215      2.00000
    171      -7.8212      2.00000
    172      -7.7953      2.00000
    173      -7.7539      2.00000
    174      -7.7149      2.00000
    175      -7.6963      2.00000
    176      -7.6706      2.00000
    177      -7.6038      2.00000
    178      -7.5720      2.00000
    179      -7.5337      2.00000
    180      -7.5131      2.00000
    181      -7.4862      2.00000
    182      -7.3985      2.00000
    183      -7.3754      2.00000
    184      -7.3370      2.00000
    185      -7.3147      2.00000
    186      -7.3039      2.00000
    187      -7.3013      2.00000
    188      -7.2554      2.00000
    189      -7.1975      2.00000
    190      -7.1841      2.00000
    191      -7.1758      2.00000
    192      -7.1575      2.00000
    193      -7.1522      2.00000
    194      -7.1059      2.00000
    195      -7.1022      2.00000
    196      -7.0310      2.00000
    197      -6.9146      2.00000
    198      -6.8718      2.00000
    199      -6.8250      2.00000
    200      -6.7040      2.00000
    201      -6.6528      2.00000
    202      -6.6115      2.00000
    203      -6.5983      2.00000
    204      -6.5742      2.00000
    205      -6.4954      2.00000
    206      -6.4139      2.00000
    207      -6.4038      2.00000
    208      -6.3342      2.00000
    209      -6.2699      2.00000
    210      -6.2587      2.00000
    211      -6.2483      2.00000
    212      -6.1176      2.00000
    213      -6.0796      2.00000
    214      -6.0600      2.00000
    215      -6.0147      2.00000
    216      -5.9388      2.00000
    217      -5.9333      2.00000
    218      -5.8495      2.00000
    219      -5.8458      2.00000
    220      -5.7871      2.00000
    221      -5.7619      2.00000
    222      -5.7269      2.00000
    223      -5.5838      2.00000
    224      -5.5762      2.00000
    225      -5.5554      2.00000
    226      -5.5498      2.00000
    227      -5.4311      2.00000
    228      -5.3933      2.00000
    229      -5.3671      2.00000
    230      -5.2954      2.00000
    231      -5.2207      2.00000
    232      -5.1405      2.00000
    233      -5.1013      2.00000
    234      -4.8657      2.00000
    235      -4.8499      2.00000
    236      -4.7955      2.00000
    237      -4.7766      2.00000
    238      -4.7097      2.00000
    239      -4.6919      2.00000
    240      -4.5977      2.00000
    241      -4.5717      2.00000
    242      -4.5008      2.00000
    243      -4.4688      2.00000
    244      -4.4224      2.00000
    245      -4.3879      2.00000
    246      -4.3562      2.00000
    247      -4.3443      2.00000
    248      -4.2333      2.00000
    249      -4.2145      2.00000
    250      -4.1809      2.00000
    251      -4.1748      2.00000
    252      -4.1350      2.00000
    253      -4.0584      2.00000
    254      -4.0522      2.00000
    255      -4.0468      2.00000
    256      -3.9759      2.00000
    257      -3.9487      2.00000
    258      -3.9252      2.00000
    259      -3.8738      2.00000
    260      -3.8588      2.00000
    261      -3.8461      2.00000
    262      -3.7860      2.00000
    263      -3.7069      2.00000
    264      -3.6432      2.00000
    265      -3.6356      2.00000
    266      -3.5297      2.00000
    267      -3.4894      2.00000
    268      -3.4144      2.00000
    269      -2.4484      2.00000
    270      -2.4002      2.00000
    271      -2.3248      2.00000
    272      -2.3013      2.00000
    273      -2.2073      2.00000
    274      -2.1828      2.00000
    275      -2.1244      2.00000
    276      -2.1131      1.99998
    277      -2.0663      1.99665
    278      -2.0351      1.95975
    279      -2.0181      1.88355
    280      -1.9844      1.46216
    281      -1.9767      1.31036
    282      -0.8593      0.00000
    283      -0.2615      0.00000
    284       0.1012      0.00000
    285       0.3583      0.00000
    286       0.5224      0.00000
    287       0.5865      0.00000
    288       0.7232      0.00000
    289       0.9075      0.00000
    290       1.2016      0.00000
    291       1.2047      0.00000
    292       1.4701      0.00000
    293       1.5546      0.00000
    294       1.5611      0.00000
    295       1.7967      0.00000
    296       1.9104      0.00000
    297       1.9247      0.00000
    298       1.9741      0.00000
    299       2.0434      0.00000
    300       2.1416      0.00000
    301       2.2484      0.00000
    302       2.2510      0.00000
    303       2.3187      0.00000
    304       2.3229      0.00000
    305       2.5241      0.00000
    306       2.5304      0.00000
    307       2.5389      0.00000
    308       2.5780      0.00000
    309       2.6505      0.00000
    310       2.7120      0.00000
    311       2.7357      0.00000
    312       2.7542      0.00000
    313       2.8331      0.00000
    314       2.8883      0.00000
    315       2.9373      0.00000
    316       2.9994      0.00000
    317       3.0714      0.00000
    318       3.0961      0.00000
    319       3.1019      0.00000
    320       3.1588      0.00000
    321       3.1978      0.00000
    322       3.2123      0.00000
    323       3.2723      0.00000
    324       3.3230      0.00000
    325       3.3659      0.00000
    326       3.3752      0.00000
    327       3.4165      0.00000
    328       3.4967      0.00000
    329       3.5078      0.00000
    330       3.6084      0.00000
    331       3.6132      0.00000
    332       3.6218      0.00000
    333       3.6377      0.00000
    334       3.6817      0.00000
    335       3.7003      0.00000
    336       3.7411      0.00000
    337       3.7563      0.00000
    338       3.8076      0.00000
    339       3.8242      0.00000
    340       3.8499      0.00000
    341       3.8931      0.00000
    342       3.9201      0.00000
    343       3.9474      0.00000
    344       3.9654      0.00000
    345       3.9746      0.00000
    346       4.0263      0.00000
    347       4.0596      0.00000
    348       4.1033      0.00000
    349       4.1159      0.00000
    350       4.1463      0.00000
    351       4.2161      0.00000
    352       4.2778      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5398      2.00000
      2     -31.8065      2.00000
      3     -31.2851      2.00000
      4     -31.2851      2.00000
      5     -30.7615      2.00000
      6     -30.1213      2.00000
      7     -29.9558      2.00000
      8     -29.9547      2.00000
      9     -28.6280      2.00000
     10     -28.6189      2.00000
     11     -27.8714      2.00000
     12     -27.8667      2.00000
     13     -25.8088      2.00000
     14     -25.7992      2.00000
     15     -25.5166      2.00000
     16     -25.5066      2.00000
     17     -25.3747      2.00000
     18     -25.2506      2.00000
     19     -25.1765      2.00000
     20     -25.0776      2.00000
     21     -25.0709      2.00000
     22     -24.8545      2.00000
     23     -24.8503      2.00000
     24     -24.6303      2.00000
     25     -24.5912      2.00000
     26     -24.4840      2.00000
     27     -24.4726      2.00000
     28     -24.4715      2.00000
     29     -24.4661      2.00000
     30     -24.4659      2.00000
     31     -24.4187      2.00000
     32     -24.2402      2.00000
     33     -24.0809      2.00000
     34     -24.0796      2.00000
     35     -23.8971      2.00000
     36     -23.8958      2.00000
     37     -23.6710      2.00000
     38     -23.6573      2.00000
     39     -23.5784      2.00000
     40     -23.5561      2.00000
     41     -23.2889      2.00000
     42     -23.2447      2.00000
     43     -23.2432      2.00000
     44     -22.6420      2.00000
     45     -22.6416      2.00000
     46     -22.5389      2.00000
     47     -22.3224      2.00000
     48     -22.3095      2.00000
     49     -22.0687      2.00000
     50     -22.0664      2.00000
     51     -20.4940      2.00000
     52     -20.4937      2.00000
     53     -20.4163      2.00000
     54     -20.4160      2.00000
     55     -20.3793      2.00000
     56     -20.3776      2.00000
     57     -20.3114      2.00000
     58     -20.3099      2.00000
     59     -20.1017      2.00000
     60     -20.1008      2.00000
     61     -19.9349      2.00000
     62     -19.9305      2.00000
     63     -19.1941      2.00000
     64     -17.8092      2.00000
     65     -17.7336      2.00000
     66     -17.6406      2.00000
     67     -16.4888      2.00000
     68     -16.3747      2.00000
     69     -16.0566      2.00000
     70     -15.9758      2.00000
     71     -15.9129      2.00000
     72     -15.6910      2.00000
     73     -15.6413      2.00000
     74     -15.3644      2.00000
     75     -15.0993      2.00000
     76     -15.0942      2.00000
     77     -14.8164      2.00000
     78     -14.8141      2.00000
     79     -14.7654      2.00000
     80     -14.7634      2.00000
     81     -14.7177      2.00000
     82     -14.7158      2.00000
     83     -14.3463      2.00000
     84     -14.3011      2.00000
     85     -14.2326      2.00000
     86     -14.2157      2.00000
     87     -14.0393      2.00000
     88     -13.9750      2.00000
     89     -13.8722      2.00000
     90     -13.7005      2.00000
     91     -13.6719      2.00000
     92     -13.6640      2.00000
     93     -13.6366      2.00000
     94     -13.6152      2.00000
     95     -13.5568      2.00000
     96     -13.5444      2.00000
     97     -13.5395      2.00000
     98     -13.4810      2.00000
     99     -13.4614      2.00000
    100     -13.4555      2.00000
    101     -13.3963      2.00000
    102     -13.3944      2.00000
    103     -13.2145      2.00000
    104     -13.1810      2.00000
    105     -13.0339      2.00000
    106     -12.9576      2.00000
    107     -12.9388      2.00000
    108     -12.7572      2.00000
    109     -12.7447      2.00000
    110     -12.2780      2.00000
    111     -12.0319      2.00000
    112     -11.8979      2.00000
    113     -11.6897      2.00000
    114     -11.6604      2.00000
    115     -11.6210      2.00000
    116     -11.5411      2.00000
    117     -11.3856      2.00000
    118     -11.3710      2.00000
    119     -11.2614      2.00000
    120     -11.2240      2.00000
    121     -11.1507      2.00000
    122     -11.1001      2.00000
    123     -10.8860      2.00000
    124     -10.8166      2.00000
    125     -10.7846      2.00000
    126     -10.7261      2.00000
    127     -10.6621      2.00000
    128     -10.6447      2.00000
    129     -10.5584      2.00000
    130     -10.5154      2.00000
    131     -10.4726      2.00000
    132     -10.4653      2.00000
    133     -10.4018      2.00000
    134     -10.3818      2.00000
    135     -10.3437      2.00000
    136     -10.2904      2.00000
    137     -10.2305      2.00000
    138     -10.2130      2.00000
    139     -10.1632      2.00000
    140      -9.8982      2.00000
    141      -9.8783      2.00000
    142      -9.8632      2.00000
    143      -9.7406      2.00000
    144      -9.6838      2.00000
    145      -9.5966      2.00000
    146      -9.5895      2.00000
    147      -9.5028      2.00000
    148      -9.1307      2.00000
    149      -9.1114      2.00000
    150      -9.0937      2.00000
    151      -9.0902      2.00000
    152      -8.7901      2.00000
    153      -8.7666      2.00000
    154      -8.4837      2.00000
    155      -8.4186      2.00000
    156      -8.4139      2.00000
    157      -8.4016      2.00000
    158      -8.3908      2.00000
    159      -8.3337      2.00000
    160      -8.2345      2.00000
    161      -8.2242      2.00000
    162      -8.1861      2.00000
    163      -8.0746      2.00000
    164      -8.0478      2.00000
    165      -8.0289      2.00000
    166      -7.9691      2.00000
    167      -7.9301      2.00000
    168      -7.8743      2.00000
    169      -7.8410      2.00000
    170      -7.8344      2.00000
    171      -7.7690      2.00000
    172      -7.7278      2.00000
    173      -7.7054      2.00000
    174      -7.6997      2.00000
    175      -7.6541      2.00000
    176      -7.6480      2.00000
    177      -7.6458      2.00000
    178      -7.6195      2.00000
    179      -7.5871      2.00000
    180      -7.5553      2.00000
    181      -7.4234      2.00000
    182      -7.3857      2.00000
    183      -7.3736      2.00000
    184      -7.3472      2.00000
    185      -7.3184      2.00000
    186      -7.3126      2.00000
    187      -7.3044      2.00000
    188      -7.2523      2.00000
    189      -7.1923      2.00000
    190      -7.1888      2.00000
    191      -7.1866      2.00000
    192      -7.1648      2.00000
    193      -7.1471      2.00000
    194      -7.1164      2.00000
    195      -7.1113      2.00000
    196      -7.0343      2.00000
    197      -6.9037      2.00000
    198      -6.8719      2.00000
    199      -6.8327      2.00000
    200      -6.6963      2.00000
    201      -6.6452      2.00000
    202      -6.6060      2.00000
    203      -6.5974      2.00000
    204      -6.5654      2.00000
    205      -6.5033      2.00000
    206      -6.4170      2.00000
    207      -6.3965      2.00000
    208      -6.3606      2.00000
    209      -6.2932      2.00000
    210      -6.2765      2.00000
    211      -6.2269      2.00000
    212      -6.1202      2.00000
    213      -6.0777      2.00000
    214      -6.0684      2.00000
    215      -6.0176      2.00000
    216      -5.9420      2.00000
    217      -5.9373      2.00000
    218      -5.8375      2.00000
    219      -5.8298      2.00000
    220      -5.7863      2.00000
    221      -5.7579      2.00000
    222      -5.7164      2.00000
    223      -5.5858      2.00000
    224      -5.5854      2.00000
    225      -5.5398      2.00000
    226      -5.5377      2.00000
    227      -5.4215      2.00000
    228      -5.3852      2.00000
    229      -5.3640      2.00000
    230      -5.2966      2.00000
    231      -5.2236      2.00000
    232      -5.1335      2.00000
    233      -5.0948      2.00000
    234      -4.8860      2.00000
    235      -4.8527      2.00000
    236      -4.8435      2.00000
    237      -4.8044      2.00000
    238      -4.7535      2.00000
    239      -4.7025      2.00000
    240      -4.5974      2.00000
    241      -4.5596      2.00000
    242      -4.4772      2.00000
    243      -4.4676      2.00000
    244      -4.4039      2.00000
    245      -4.3662      2.00000
    246      -4.3535      2.00000
    247      -4.3248      2.00000
    248      -4.2450      2.00000
    249      -4.2195      2.00000
    250      -4.1868      2.00000
    251      -4.1774      2.00000
    252      -4.1386      2.00000
    253      -4.0699      2.00000
    254      -4.0373      2.00000
    255      -4.0356      2.00000
    256      -3.9655      2.00000
    257      -3.9527      2.00000
    258      -3.9215      2.00000
    259      -3.8894      2.00000
    260      -3.8830      2.00000
    261      -3.8649      2.00000
    262      -3.8047      2.00000
    263      -3.7055      2.00000
    264      -3.6594      2.00000
    265      -3.6555      2.00000
    266      -3.5261      2.00000
    267      -3.4878      2.00000
    268      -3.4200      2.00000
    269      -2.4489      2.00000
    270      -2.3998      2.00000
    271      -2.3246      2.00000
    272      -2.3020      2.00000
    273      -2.1821      2.00000
    274      -2.1614      2.00000
    275      -2.1307      2.00000
    276      -2.1162      1.99999
    277      -2.0755      1.99859
    278      -2.0424      1.97605
    279      -2.0205      1.89847
    280      -1.9872      1.51443
    281      -1.8136      0.00003
    282      -0.6363      0.00000
    283      -0.2693      0.00000
    284      -0.1830      0.00000
    285      -0.0984      0.00000
    286       0.3396      0.00000
    287       0.8126      0.00000
    288       0.9378      0.00000
    289       1.1577      0.00000
    290       1.2343      0.00000
    291       1.3157      0.00000
    292       1.4083      0.00000
    293       1.5008      0.00000
    294       1.5180      0.00000
    295       1.7961      0.00000
    296       1.8261      0.00000
    297       1.9961      0.00000
    298       2.0435      0.00000
    299       2.1362      0.00000
    300       2.1971      0.00000
    301       2.2320      0.00000
    302       2.2660      0.00000
    303       2.3074      0.00000
    304       2.4492      0.00000
    305       2.4936      0.00000
    306       2.5670      0.00000
    307       2.6334      0.00000
    308       2.6672      0.00000
    309       2.7031      0.00000
    310       2.7485      0.00000
    311       2.8129      0.00000
    312       2.8137      0.00000
    313       2.8616      0.00000
    314       2.9006      0.00000
    315       2.9487      0.00000
    316       3.0035      0.00000
    317       3.0039      0.00000
    318       3.0339      0.00000
    319       3.0798      0.00000
    320       3.1264      0.00000
    321       3.1679      0.00000
    322       3.1869      0.00000
    323       3.2024      0.00000
    324       3.2531      0.00000
    325       3.3722      0.00000
    326       3.3932      0.00000
    327       3.4192      0.00000
    328       3.4594      0.00000
    329       3.4817      0.00000
    330       3.5087      0.00000
    331       3.5387      0.00000
    332       3.5711      0.00000
    333       3.6196      0.00000
    334       3.6318      0.00000
    335       3.7201      0.00000
    336       3.7297      0.00000
    337       3.7387      0.00000
    338       3.7557      0.00000
    339       3.8039      0.00000
    340       3.8443      0.00000
    341       3.8891      0.00000
    342       3.8962      0.00000
    343       3.8991      0.00000
    344       3.9471      0.00000
    345       3.9636      0.00000
    346       3.9896      0.00000
    347       4.0348      0.00000
    348       4.0558      0.00000
    349       4.0632      0.00000
    350       4.1099      0.00000
    351       4.1397      0.00000
    352       4.1690      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.307   0.000  -0.003   0.002   0.000  -0.003   0.002
 -0.307  -1.857   0.000  -0.004   0.004   0.000  -0.004   0.004
  0.000   0.000 -17.279   0.000   0.000 -17.013   0.000   0.000
 -0.003  -0.004   0.000 -17.296  -0.002   0.000 -17.030  -0.002
  0.002   0.004   0.000  -0.002 -17.296   0.000  -0.002 -17.030
  0.000   0.000 -17.013   0.000   0.000 -16.745   0.000   0.000
 -0.003  -0.004   0.000 -17.030  -0.002   0.000 -16.761  -0.002
  0.002   0.004   0.000  -0.002 -17.030   0.000  -0.002 -16.762
  0.000   0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
  0.000   0.000  -0.004   0.000  -0.000  -0.003   0.000  -0.000
 -0.004  -0.001  -0.000  -0.005  -0.002  -0.000  -0.004  -0.002
 -0.002  -0.000  -0.000   0.003  -0.003  -0.000   0.003  -0.003
 -0.007  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.062   0.061   0.000   0.063  -0.062   0.000   0.000   0.003   0.001   0.005
 -0.006   0.206   0.000   0.143  -0.215   0.000  -0.107   0.175   0.000   0.000  -0.010  -0.008  -0.018
  0.000   0.000   4.072   0.000   0.000  -1.946   0.000   0.000  -0.072   0.084   0.000   0.000   0.000
 -0.062   0.143   0.000   2.731  -0.234   0.000  -0.808   0.205   0.000   0.000   0.016  -0.021  -0.052
  0.061  -0.215   0.000  -0.234   2.663   0.000   0.205  -0.742   0.000   0.000   0.032  -0.017  -0.006
  0.000   0.000  -1.946   0.000   0.000   1.836   0.000   0.000   0.060  -0.069   0.000   0.000   0.000
  0.063  -0.107   0.000  -0.808   0.205   0.000   0.892  -0.176   0.000   0.000  -0.006   0.014   0.045
 -0.062   0.175   0.000   0.205  -0.742   0.000  -0.176   0.830   0.000   0.000  -0.025   0.019  -0.001
  0.000   0.000  -0.072   0.000   0.000   0.060   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.084   0.000   0.000  -0.069   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.016   0.032   0.000  -0.006  -0.025   0.000   0.000   0.002  -0.001   0.000
  0.001  -0.008   0.000  -0.021  -0.017   0.000   0.014   0.019   0.000   0.000  -0.001   0.003   0.001
  0.005  -0.018   0.000  -0.052  -0.006   0.000   0.045  -0.001   0.000   0.000   0.000   0.001   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196376
  Edisp (eV):   -8.21569

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89357.46936 88448.44641************    -0.00000     0.00000   178.74032
  Hartree 98467.43602 98165.14619-86623.13340    -0.00000    -0.00000   156.70181
  E(xc)   -2500.69573 -2504.17384 -2505.57372     0.00000    -0.00000     0.06957
  Local  ************************179013.52382    -0.00000     0.00000  -324.58132
  n-local  -660.91306  -677.58755  -685.09954     0.00000     0.00000    -2.25317
  augment   149.53598   159.44310   162.57759     0.00000     0.00000    -2.12521
  Kinetic 10092.01932 10282.35749 10299.61786     0.00000     0.00000    -7.16814
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.42291    -8.73718    -7.12137     0.00000     0.00000     0.13555
  -------------------------------------------------------------------------------------
  Total     -10.87032     1.64773    -5.33551     0.00000     0.00000    -0.48060
  in kB      -4.72688     0.71650    -2.32011     0.00000     0.00000    -0.20899
  external pressure =       -2.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E+03 -.197E-11 0.748E+03   -.192E+03 -.102E-12 -.750E+03   -.165E+01 0.000E+00 0.153E+01   0.506E-01 -.148E-11 -.113E+00
   -.149E+03 -.595E-12 -.172E+02   0.150E+03 0.155E-12 0.147E+02   -.801E+00 0.000E+00 0.249E+01   0.645E-02 -.145E-12 -.846E-01
   0.325E+02 -.604E+02 0.132E+03   -.323E+02 0.595E+02 -.136E+03   -.992E-01 0.854E+00 0.379E+01   0.670E-02 0.637E-02 -.333E-01
   0.325E+02 0.604E+02 0.132E+03   -.323E+02 -.595E+02 -.136E+03   -.992E-01 -.854E+00 0.379E+01   0.670E-02 -.637E-02 -.333E-01
   -.113E+03 -.496E-12 0.153E+02   0.111E+03 0.502E-12 -.173E+02   0.112E+01 0.000E+00 0.173E+01   0.617E-02 -.492E-12 -.456E-01
   0.164E+03 0.170E-12 0.114E+04   -.160E+03 0.955E-13 -.114E+04   -.389E+01 0.000E+00 -.398E+00   -.540E-01 0.952E-12 -.160E-01
   -.114E+03 -.122E+03 0.967E+03   0.114E+03 0.121E+03 -.967E+03   -.563E-01 0.792E+00 0.266E+00   -.743E-01 0.351E-01 -.769E-01
   -.114E+03 0.122E+03 0.967E+03   0.114E+03 -.121E+03 -.967E+03   -.563E-01 -.792E+00 0.266E+00   -.743E-01 -.351E-01 -.769E-01
   0.565E+01 -.153E+02 0.919E+02   -.614E+01 0.153E+02 -.935E+02   0.365E+00 -.106E+00 0.162E+01   -.308E-02 -.317E-02 -.278E-01
   0.565E+01 0.153E+02 0.919E+02   -.614E+01 -.153E+02 -.935E+02   0.365E+00 0.106E+00 0.162E+01   -.308E-02 0.317E-02 -.278E-01
   0.655E+01 -.151E+01 -.205E+03   -.771E+01 0.145E+01 0.204E+03   0.120E+01 0.333E-01 0.331E+00   -.153E-02 0.123E-01 -.728E-02
   0.655E+01 0.151E+01 -.205E+03   -.771E+01 -.145E+01 0.204E+03   0.120E+01 -.333E-01 0.331E+00   -.153E-02 -.123E-01 -.728E-02
   -.412E+01 0.289E-12 -.207E+03   0.494E+01 0.563E-12 0.206E+03   -.303E+00 0.000E+00 0.180E+01   0.411E-02 -.236E-12 -.525E-02
   0.125E+02 -.166E-12 -.271E+03   -.124E+02 0.209E-12 0.267E+03   -.917E-01 0.000E+00 0.318E+01   0.363E-02 0.185E-12 -.124E-01
   0.252E+01 -.169E+02 -.153E+03   -.186E+01 0.166E+02 0.153E+03   -.734E+00 0.239E+00 0.163E+00   0.203E-03 0.682E-02 -.113E-01
   0.252E+01 0.169E+02 -.153E+03   -.186E+01 -.166E+02 0.153E+03   -.734E+00 -.239E+00 0.163E+00   0.203E-03 -.682E-02 -.113E-01
   0.180E+01 0.481E+02 -.305E+03   0.156E+01 -.474E+02 0.299E+03   -.319E+01 -.617E+00 0.567E+01   -.356E-02 0.162E-01 -.287E-01
   0.180E+01 -.481E+02 -.305E+03   0.156E+01 0.474E+02 0.299E+03   -.319E+01 0.617E+00 0.567E+01   -.356E-02 -.162E-01 -.287E-01
   0.540E+01 0.202E+02 -.371E+03   -.551E+01 -.179E+02 0.369E+03   0.584E-02 -.221E+01 0.164E+01   0.825E-02 0.318E-01 -.469E-01
   0.540E+01 -.202E+02 -.371E+03   -.551E+01 0.179E+02 0.369E+03   0.584E-02 0.221E+01 0.164E+01   0.825E-02 -.318E-01 -.469E-01
   0.390E+02 0.129E+02 0.728E+03   -.396E+02 -.116E+02 -.732E+03   0.773E+00 -.127E+01 0.432E+01   -.833E-02 0.247E-01 -.958E-01
   0.390E+02 -.129E+02 0.728E+03   -.396E+02 0.116E+02 -.732E+03   0.773E+00 0.127E+01 0.432E+01   -.833E-02 -.247E-01 -.958E-01
   -.396E+02 0.468E+02 0.669E+03   0.407E+02 -.454E+02 -.673E+03   -.140E+01 -.125E+01 0.402E+01   0.121E-01 0.137E-01 0.111E-01
   -.396E+02 -.468E+02 0.669E+03   0.407E+02 0.454E+02 -.673E+03   -.140E+01 0.125E+01 0.402E+01   0.121E-01 -.137E-01 0.111E-01
   0.148E+03 0.123E-11 -.484E+02   -.149E+03 -.151E-12 0.480E+02   0.607E+00 0.000E+00 0.345E+00   -.790E-02 0.213E-12 -.701E-01
   0.544E+02 0.102E-10 -.823E+03   -.548E+02 0.270E-11 0.823E+03   0.298E+00 0.000E+00 -.763E+00   -.106E-01 0.109E-11 -.235E-02
   0.377E+02 -.100E+03 -.276E+03   -.380E+02 0.100E+03 0.275E+03   0.469E+00 -.814E-01 0.107E+01   0.626E-02 0.147E-01 -.306E-01
   0.377E+02 0.100E+03 -.276E+03   -.380E+02 -.100E+03 0.275E+03   0.469E+00 0.814E-01 0.107E+01   0.626E-02 -.147E-01 -.306E-01
   0.385E+02 -.124E-11 0.184E+03   -.368E+02 0.545E-12 -.189E+03   -.181E+01 0.000E+00 0.484E+01   0.944E-02 0.397E-13 -.400E-01
   0.458E+02 0.188E-11 0.625E+03   -.463E+02 0.897E-13 -.626E+03   0.473E+00 0.000E+00 0.312E+00   -.131E-01 0.278E-12 -.295E-01
   -.367E+02 -.719E+02 0.282E+03   0.362E+02 0.718E+02 -.282E+03   0.518E+00 0.103E+00 0.706E+00   0.157E-01 0.760E-03 -.559E-01
   -.367E+02 0.719E+02 0.282E+03   0.362E+02 -.718E+02 -.282E+03   0.518E+00 -.103E+00 0.706E+00   0.157E-01 -.760E-03 -.559E-01
   0.143E+02 -.139E+03 -.856E+03   -.129E+02 0.161E+03 0.892E+03   -.144E+01 -.225E+02 -.360E+02   -.677E-02 0.406E-01 -.385E-01
   0.143E+02 0.139E+03 -.856E+03   -.129E+02 -.161E+03 0.892E+03   -.144E+01 0.225E+02 -.360E+02   -.677E-02 -.406E-01 -.385E-01
   -.447E+02 0.276E+03 -.557E+03   0.497E+02 -.312E+03 0.574E+03   -.515E+01 0.353E+02 -.172E+02   -.632E-02 0.295E-01 -.263E-01
   -.447E+02 -.276E+03 -.557E+03   0.497E+02 0.312E+03 0.574E+03   -.515E+01 -.353E+02 -.172E+02   -.632E-02 -.295E-01 -.263E-01
   0.211E+03 0.667E+02 -.173E+03   -.248E+03 -.712E+02 0.155E+03   0.369E+02 0.443E+01 0.181E+02   0.824E-02 0.149E-01 -.349E-01
   0.211E+03 -.667E+02 -.173E+03   -.248E+03 0.712E+02 0.155E+03   0.369E+02 -.443E+01 0.181E+02   0.824E-02 -.149E-01 -.349E-01
   -.258E+02 -.138E+03 -.637E+03   0.294E+02 0.160E+03 0.660E+03   -.347E+01 -.221E+02 -.233E+02   0.460E-02 0.157E-01 -.150E-01
   -.258E+02 0.138E+03 -.637E+03   0.294E+02 -.160E+03 0.660E+03   -.347E+01 0.221E+02 -.233E+02   0.460E-02 -.157E-01 -.150E-01
   -.115E+03 0.209E+03 -.511E+03   0.132E+03 -.244E+03 0.516E+03   -.167E+02 0.356E+02 -.462E+01   0.116E-01 0.282E-01 -.620E-01
   -.115E+03 -.209E+03 -.511E+03   0.132E+03 0.244E+03 0.516E+03   -.167E+02 -.356E+02 -.462E+01   0.116E-01 -.282E-01 -.620E-01
   0.257E+03 0.136E+02 -.174E+03   -.298E+03 -.175E+02 0.150E+03   0.415E+02 0.387E+01 0.242E+02   0.125E-02 0.305E-01 -.480E-01
   0.257E+03 -.136E+02 -.174E+03   -.298E+03 0.175E+02 0.150E+03   0.415E+02 -.387E+01 0.242E+02   0.125E-02 -.305E-01 -.480E-01
   -.171E+03 -.515E+02 0.713E+02   0.201E+03 0.623E+02 -.112E+03   -.301E+02 -.110E+02 0.412E+02   0.475E-02 0.221E-01 -.395E-01
   -.171E+03 0.515E+02 0.713E+02   0.201E+03 -.623E+02 -.112E+03   -.301E+02 0.110E+02 0.412E+02   0.475E-02 -.221E-01 -.395E-01
   -.193E+03 -.429E+02 -.321E+02   0.224E+03 0.545E+02 -.400E+01   -.313E+02 -.115E+02 0.361E+02   -.185E-02 0.238E-01 -.471E-01
   -.193E+03 0.429E+02 -.321E+02   0.224E+03 -.545E+02 -.400E+01   -.313E+02 0.115E+02 0.361E+02   -.185E-02 -.238E-01 -.471E-01
   0.810E+02 -.163E-12 -.552E+03   -.573E+02 -.507E-13 0.563E+03   -.237E+02 0.000E+00 -.107E+02   -.269E-01 0.425E-12 -.792E-01
   0.295E+02 0.555E+02 0.528E+01   -.164E+02 -.202E+02 0.119E+02   -.132E+02 -.355E+02 -.171E+02   0.540E-02 0.352E-02 -.681E-01
   0.295E+02 -.555E+02 0.528E+01   -.164E+02 0.202E+02 0.119E+02   -.132E+02 0.355E+02 -.171E+02   0.540E-02 -.352E-02 -.681E-01
   -.929E+02 -.323E+02 -.749E+03   0.100E+03 0.158E+02 0.781E+03   -.704E+01 0.164E+02 -.317E+02   -.779E-02 0.226E-01 -.619E-02
   -.929E+02 0.323E+02 -.749E+03   0.100E+03 -.158E+02 0.781E+03   -.704E+01 -.164E+02 -.317E+02   -.779E-02 -.226E-01 -.619E-02
   -.703E+02 0.601E+02 -.685E+03   0.550E+02 -.256E+02 0.698E+03   0.153E+02 -.343E+02 -.124E+02   0.154E-01 0.476E-01 -.267E-01
   -.703E+02 -.601E+02 -.685E+03   0.550E+02 0.256E+02 0.698E+03   0.153E+02 0.343E+02 -.124E+02   0.154E-01 -.476E-01 -.267E-01
   -.214E+02 0.178E+02 0.149E+03   0.151E+02 -.103E+02 -.189E+03   0.627E+01 -.753E+01 0.399E+02   0.401E-02 0.166E-01 -.663E-01
   -.214E+02 -.178E+02 0.149E+03   0.151E+02 0.103E+02 -.189E+03   0.627E+01 0.753E+01 0.399E+02   0.401E-02 -.166E-01 -.663E-01
   -.391E+02 -.241E-12 0.473E+03   0.308E+02 -.745E-13 -.517E+03   0.836E+01 0.000E+00 0.434E+02   -.253E-01 -.603E-12 -.587E-01
   -.122E+03 -.237E+03 0.870E+03   0.137E+03 0.279E+03 -.891E+03   -.151E+02 -.418E+02 0.208E+02   0.394E-01 0.501E-01 -.201E-01
   -.122E+03 0.237E+03 0.870E+03   0.137E+03 -.279E+03 -.891E+03   -.151E+02 0.418E+02 0.208E+02   0.394E-01 -.501E-01 -.201E-01
   -.609E+01 0.322E+03 0.730E+03   0.124E+02 -.364E+03 -.733E+03   -.633E+01 0.425E+02 0.315E+01   -.891E-02 0.814E-01 -.486E-01
   -.609E+01 -.322E+03 0.730E+03   0.124E+02 0.364E+03 -.733E+03   -.633E+01 -.425E+02 0.315E+01   -.891E-02 -.814E-01 -.486E-01
   -.179E+03 -.115E+03 0.999E+03   0.211E+03 0.134E+03 -.103E+04   -.317E+02 -.195E+02 0.322E+02   -.576E-01 0.104E-01 0.100E-01
   -.179E+03 0.115E+03 0.999E+03   0.211E+03 -.134E+03 -.103E+04   -.317E+02 0.195E+02 0.322E+02   -.576E-01 -.104E-01 0.100E-01
   0.305E+03 -.240E+02 0.861E+03   -.351E+03 0.307E+02 -.877E+03   0.463E+02 -.660E+01 0.168E+02   0.767E-01 0.102E-01 -.498E-02
   0.305E+03 0.240E+02 0.861E+03   -.351E+03 -.307E+02 -.877E+03   0.463E+02 0.660E+01 0.168E+02   0.767E-01 -.102E-01 -.498E-02
   0.370E+02 0.166E+03 0.955E+03   -.510E+02 -.194E+03 -.989E+03   0.140E+02 0.280E+02 0.341E+02   -.148E-01 -.528E-02 -.123E-01
   0.370E+02 -.166E+03 0.955E+03   -.510E+02 0.194E+03 -.989E+03   0.140E+02 -.280E+02 0.341E+02   -.148E-01 0.528E-02 -.123E-01
   -.201E+03 0.205E+03 0.483E+03   0.231E+03 -.227E+03 -.465E+03   -.302E+02 0.224E+02 -.180E+02   0.373E-01 0.175E-02 0.720E-02
   -.201E+03 -.205E+03 0.483E+03   0.231E+03 0.227E+03 -.465E+03   -.302E+02 -.224E+02 -.180E+02   0.373E-01 -.175E-02 0.720E-02
   -.635E+01 -.148E+03 0.256E+03   0.122E+02 0.167E+03 -.225E+03   -.603E+01 -.191E+02 -.315E+02   -.138E-01 -.886E-02 -.131E+00
   -.635E+01 0.148E+03 0.256E+03   0.122E+02 -.167E+03 -.225E+03   -.603E+01 0.191E+02 -.315E+02   -.138E-01 0.886E-02 -.131E+00
   0.132E+03 0.233E+02 0.328E+03   -.154E+03 -.152E+02 -.304E+03   0.222E+02 -.805E+01 -.245E+02   -.258E-01 0.213E-01 0.850E-02
   0.132E+03 -.233E+02 0.328E+03   -.154E+03 0.152E+02 -.304E+03   0.222E+02 0.805E+01 -.245E+02   -.258E-01 -.213E-01 0.850E-02
   -.827E+01 -.765E-12 -.794E+03   -.129E+02 0.298E-11 0.766E+03   0.211E+02 0.000E+00 0.278E+02   0.521E-01 0.114E-11 -.436E-02
   0.396E+02 0.187E-11 -.856E+03   -.180E+02 0.171E-11 0.837E+03   -.216E+02 0.000E+00 0.181E+02   0.609E-02 -.590E-12 0.524E-02
   -.591E+02 0.636E-13 -.839E+03   0.359E+02 0.957E-12 0.808E+03   0.234E+02 0.000E+00 0.314E+02   -.924E-02 -.105E-11 -.723E-02
   -.175E+01 0.675E+02 0.260E+03   -.530E+01 -.522E+02 -.230E+03   0.701E+01 -.152E+02 -.300E+02   -.146E-01 0.351E-02 -.373E-01
   -.175E+01 -.675E+02 0.260E+03   -.530E+01 0.522E+02 -.230E+03   0.701E+01 0.152E+02 -.300E+02   -.146E-01 -.351E-02 -.373E-01
   0.630E+02 0.337E+02 -.773E+03   -.756E+02 -.374E+02 0.743E+03   0.125E+02 0.383E+01 0.300E+02   -.588E-02 0.122E-01 -.210E-01
   0.630E+02 -.337E+02 -.773E+03   -.756E+02 0.374E+02 0.743E+03   0.125E+02 -.383E+01 0.300E+02   -.588E-02 -.122E-01 -.210E-01
   0.424E+02 -.319E+02 -.805E+03   -.470E+02 0.652E+02 0.795E+03   0.453E+01 -.334E+02 0.100E+02   -.287E-01 0.538E-01 -.127E-01
   0.424E+02 0.319E+02 -.805E+03   -.470E+02 -.652E+02 0.795E+03   0.453E+01 0.334E+02 0.100E+02   -.287E-01 -.538E-01 -.127E-01
   -.219E+01 0.325E+02 0.332E+03   0.652E+01 -.820E+01 -.307E+03   -.425E+01 -.244E+02 -.254E+02   -.108E-02 0.331E-01 -.488E-01
   -.219E+01 -.325E+02 0.332E+03   0.652E+01 0.820E+01 -.307E+03   -.425E+01 0.244E+02 -.254E+02   -.108E-02 -.331E-01 -.488E-01
   0.557E+02 -.963E-12 -.367E+03   -.249E+02 0.172E-11 0.360E+03   -.310E+02 0.000E+00 0.713E+01   0.325E-02 -.363E-12 0.806E-03
   0.329E+02 0.124E-12 0.246E+01   -.336E+02 -.555E-14 -.906E+01   0.609E+00 0.000E+00 0.649E+01   -.129E-02 0.603E-13 -.909E-02
   0.761E+02 0.106E-13 -.117E+03   -.829E+02 0.371E-13 0.120E+03   0.682E+01 0.000E+00 -.312E+01   -.765E-02 0.779E-13 -.575E-02
   0.648E+02 0.239E+02 0.334E+02   -.717E+02 -.250E+02 -.354E+02   0.693E+01 0.114E+01 0.199E+01   -.215E-04 0.509E-03 -.111E-01
   0.648E+02 -.239E+02 0.334E+02   -.717E+02 0.250E+02 -.354E+02   0.693E+01 -.114E+01 0.199E+01   -.215E-04 -.509E-03 -.111E-01
   -.182E+02 0.894E+02 0.666E+01   0.216E+02 -.969E+02 -.738E+01   -.335E+01 0.749E+01 0.822E+00   -.115E-02 0.154E-02 -.127E-01
   -.182E+02 -.894E+02 0.666E+01   0.216E+02 0.969E+02 -.738E+01   -.335E+01 -.749E+01 0.822E+00   -.115E-02 -.154E-02 -.127E-01
   -.537E+02 -.396E+02 -.561E+02   0.591E+02 0.420E+02 0.516E+02   -.528E+01 -.242E+01 0.448E+01   -.631E-03 0.326E-02 -.374E-02
   -.537E+02 0.396E+02 -.561E+02   0.591E+02 -.420E+02 0.516E+02   -.528E+01 0.242E+01 0.448E+01   -.631E-03 -.326E-02 -.374E-02
   0.271E+02 -.376E+02 -.967E+02   -.336E+02 0.405E+02 0.950E+02   0.651E+01 -.303E+01 0.176E+01   0.550E-03 0.328E-02 -.148E-02
   0.271E+02 0.376E+02 -.967E+02   -.336E+02 -.405E+02 0.950E+02   0.651E+01 0.303E+01 0.176E+01   0.550E-03 -.328E-02 -.148E-02
   -.781E+02 0.349E+02 -.887E+02   0.862E+02 -.362E+02 0.871E+02   -.809E+01 0.135E+01 0.150E+01   0.891E-03 0.482E-02 -.328E-02
   -.781E+02 -.349E+02 -.887E+02   0.862E+02 0.362E+02 0.871E+02   -.809E+01 -.135E+01 0.150E+01   0.891E-03 -.482E-02 -.328E-02
   0.118E+02 0.777E+02 -.104E+03   -.159E+02 -.848E+02 0.103E+03   0.405E+01 0.723E+01 0.439E+00   0.183E-02 0.371E-02 -.455E-02
   0.118E+02 -.777E+02 -.104E+03   -.159E+02 0.848E+02 0.103E+03   0.405E+01 -.723E+01 0.439E+00   0.183E-02 -.371E-02 -.455E-02
   0.134E+02 0.718E+02 -.183E+02   -.146E+02 -.791E+02 0.217E+02   0.123E+01 0.721E+01 -.334E+01   -.241E-03 0.182E-02 -.109E-01
   0.134E+02 -.718E+02 -.183E+02   -.146E+02 0.791E+02 0.217E+02   0.123E+01 -.721E+01 -.334E+01   -.241E-03 -.182E-02 -.109E-01
   -.354E+02 -.478E+02 -.425E+02   0.390E+02 0.527E+02 0.483E+02   -.361E+01 -.498E+01 -.574E+01   0.601E-03 0.326E-02 -.820E-02
   -.354E+02 0.478E+02 -.425E+02   0.390E+02 -.527E+02 0.483E+02   -.361E+01 0.498E+01 -.574E+01   0.601E-03 -.326E-02 -.820E-02
   0.524E+02 0.489E-12 -.256E+01   -.584E+02 -.181E-13 0.832E+01   0.591E+01 0.000E+00 -.573E+01   -.146E-02 -.597E-13 -.125E-01
   -.765E+02 0.266E-12 0.365E+02   0.840E+02 -.117E-13 -.333E+02   -.752E+01 0.000E+00 -.319E+01   0.110E-02 -.103E-12 -.864E-02
   0.168E+02 -.237E-12 -.216E+03   -.186E+02 0.174E-12 0.224E+03   0.182E+01 0.000E+00 -.801E+01   0.680E-02 0.195E-12 0.106E-01
   -.795E+02 -.192E-12 -.123E+03   0.871E+02 0.906E-12 0.122E+03   -.756E+01 0.000E+00 0.703E+00   0.683E-02 0.182E-12 0.836E-03
   0.633E+02 -.211E-12 -.146E+03   -.670E+02 0.307E-12 0.153E+03   0.354E+01 0.000E+00 -.670E+01   0.261E-03 -.522E-13 -.540E-02
   0.134E+02 0.150E-13 -.221E+03   -.161E+02 0.133E-12 0.229E+03   0.261E+01 0.000E+00 -.805E+01   0.133E-02 -.182E-12 0.108E-02
   0.686E+02 0.165E-12 -.205E+03   -.741E+02 0.210E-12 0.211E+03   0.563E+01 0.000E+00 -.621E+01   0.399E-03 -.136E-12 0.675E-03
   -.945E+02 0.584E-13 -.140E+03   0.103E+03 0.118E-12 0.140E+03   -.828E+01 0.000E+00 0.292E+00   0.492E-03 -.154E-12 -.779E-03
   -.358E+02 0.105E+02 0.851E+02   0.418E+02 -.930E+01 -.882E+02   -.568E+01 -.103E+01 0.301E+01   -.560E-02 0.128E-02 -.334E-02
   -.358E+02 -.105E+02 0.851E+02   0.418E+02 0.930E+01 -.882E+02   -.568E+01 0.103E+01 0.301E+01   -.560E-02 -.128E-02 -.334E-02
   0.233E+02 0.620E+02 0.108E+03   -.264E+02 -.679E+02 -.112E+03   0.315E+01 0.583E+01 0.377E+01   -.238E-02 0.210E-02 -.445E-02
   0.233E+02 -.620E+02 0.108E+03   -.264E+02 0.679E+02 -.112E+03   0.315E+01 -.583E+01 0.377E+01   -.238E-02 -.210E-02 -.445E-02
   -.102E+02 0.547E+02 -.207E+03   0.116E+02 -.602E+02 0.214E+03   -.133E+01 0.549E+01 -.635E+01   0.129E-02 0.151E-02 0.129E-02
   -.102E+02 -.547E+02 -.207E+03   0.116E+02 0.602E+02 0.214E+03   -.133E+01 -.549E+01 -.635E+01   0.129E-02 -.151E-02 0.129E-02
   -.102E+01 -.405E+02 -.155E+03   0.245E+01 0.472E+02 0.157E+03   -.146E+01 -.666E+01 -.191E+01   0.929E-03 0.196E-02 -.170E-02
   -.102E+01 0.405E+02 -.155E+03   0.245E+01 -.472E+02 0.157E+03   -.146E+01 0.666E+01 -.191E+01   0.929E-03 -.196E-02 -.170E-02
   0.585E+02 0.486E+02 -.115E+03   -.637E+02 -.538E+02 0.114E+03   0.526E+01 0.536E+01 0.110E+01   -.597E-02 0.489E-02 -.880E-03
   0.585E+02 -.486E+02 -.115E+03   -.637E+02 0.538E+02 0.114E+03   0.526E+01 -.536E+01 0.110E+01   -.597E-02 -.489E-02 -.880E-03
   -.508E+02 0.314E+02 -.192E+03   0.562E+02 -.347E+02 0.198E+03   -.544E+01 0.329E+01 -.500E+01   -.356E-02 0.867E-02 0.427E-02
   -.508E+02 -.314E+02 -.192E+03   0.562E+02 0.347E+02 0.198E+03   -.544E+01 -.329E+01 -.500E+01   -.356E-02 -.867E-02 0.427E-02
   -.225E+02 0.752E+02 0.834E+02   0.256E+02 -.822E+02 -.847E+02   -.322E+01 0.698E+01 0.138E+01   0.145E-02 0.111E-02 -.604E-02
   -.225E+02 -.752E+02 0.834E+02   0.256E+02 0.822E+02 -.847E+02   -.322E+01 -.698E+01 0.138E+01   0.145E-02 -.111E-02 -.604E-02
   0.310E+02 0.345E+01 0.122E+03   -.367E+02 -.340E+01 -.127E+03   0.549E+01 -.963E-01 0.456E+01   0.575E-02 0.414E-02 -.467E-02
   0.310E+02 -.345E+01 0.122E+03   -.367E+02 0.340E+01 -.127E+03   0.549E+01 0.963E-01 0.456E+01   0.575E-02 -.414E-02 -.467E-02
   0.184E+02 -.602E-13 -.404E+02   -.198E+02 0.144E-12 0.457E+02   0.145E+01 0.000E+00 -.506E+01   0.780E-03 -.323E-13 -.600E-02
   0.650E+02 0.779E-13 0.697E+01   -.712E+02 0.215E-12 -.128E+02   0.597E+01 0.000E+00 0.572E+01   -.242E-02 -.290E-13 -.573E-02
 -----------------------------------------------------------------------------------------------
   0.235E+02 0.129E-10 -.218E+03   0.853E-13 0.149E-12 -.703E-12   -.234E+02 0.000E+00 0.222E+03   -.662E-01 -.114E-11 -.313E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44325      8.02780      1.54972        -0.148652      0.000000      0.048417
      4.37305      8.02780      5.44568         0.032355      0.000000      0.020837
      5.27030     13.12096      4.22247         0.117926     -0.103288     -0.139758
      5.27030      2.93464      4.22247         0.117926      0.103288     -0.139758
      1.34407      0.00000      5.15501        -0.236592      0.000000     -0.294387
      2.35312      0.00000      0.01316         0.039143      0.000000     -0.044613
      2.90222      5.56876      1.18284         0.041856      0.042853     -0.024995
      2.90222     10.48684      1.18284         0.041856     -0.042853     -0.024995
      9.51925     11.94559      2.86615        -0.101653     -0.107229     -0.013803
      9.51925      4.11001      2.86615        -0.101653      0.107229     -0.013803
      1.26649     11.92498      8.57454         0.018998     -0.023515     -0.132150
      1.26649      4.13062      8.57454         0.018998      0.023515     -0.132150
      7.60829      0.00000      8.88598         0.540596      0.000000      0.549421
      3.19029      8.02780      9.14952        -0.034351      0.000000     -0.092390
      5.41528     12.63253      8.01264         0.026880      0.039769     -0.067552
      5.41528      3.42307      8.01264         0.026880     -0.039769     -0.067552
      8.46893     13.30774      7.25475         0.096904      0.125125     -0.025546
      8.46893      2.74786      7.25475         0.096904     -0.125125     -0.025546
      3.50415     10.77608      7.57742        -0.096263      0.010875     -0.003008
      3.50415      5.27952      7.57742        -0.096263     -0.010875     -0.003008
      9.28630      5.49925      0.57454         0.129833      0.079000      0.193670
      9.28630     10.55635      0.57454         0.129833     -0.079000      0.193670
      4.64047      2.77307      0.98690        -0.307790      0.133231      0.041598
      4.64047     13.28253      0.98690        -0.307790     -0.133231      0.041598
      1.14313      8.02780      5.45234         0.040933      0.000000     -0.081790
      8.32236      8.02780      9.99571        -0.147554      0.000000     -0.054814
      3.64406     14.21236      6.94619         0.095666      0.176972      0.053014
      3.64406      1.84324      6.94619         0.095666     -0.176972      0.053014
      7.08102      0.00000      4.77249        -0.077414      0.000000     -0.225197
     -0.06159      0.00000      2.30148        -0.116715      0.000000     -0.278059
      5.46329      6.00759      3.58758         0.056692      0.029173     -0.025118
      5.46329     10.04801      3.58758         0.056692     -0.029173     -0.025118
      3.47765     11.65257      8.82230        -0.053903     -0.118810      0.100572
      3.47765      4.40303      8.82230        -0.053903      0.118810      0.100572
      8.96778     12.08521      7.99512        -0.140154      0.160651      0.005700
      8.96778      3.97039      7.99512        -0.140154     -0.160651      0.005700
      7.03599     13.10518      6.91112        -0.137075     -0.073128      0.053312
      7.03599      2.95042      6.91112        -0.137075      0.073128      0.053312
      8.51913     14.45688      8.27409         0.130438     -0.109068      0.102466
      8.51913      1.59872      8.27409         0.130438      0.109068      0.102466
      3.91691      9.39065      7.96361        -0.077349      0.145862      0.034686
      3.91691      6.66495      7.96361        -0.077349     -0.145862      0.034686
      2.12272     10.81937      7.03839         0.108621      0.020543      0.082956
      2.12272      5.23623      7.03839         0.108621     -0.020543      0.082956
      9.33413     13.65193      6.14731        -0.142857     -0.091180     -0.001399
      9.33413      2.40367      6.14731        -0.142857      0.091180     -0.001399
      4.53898     11.29029      6.66799         0.071034      0.075350     -0.029826
      4.53898      4.76531      6.66799         0.071034     -0.075350     -0.029826
      1.33158      8.02780      8.44898         0.061161      0.000000      0.014219
      8.28770     10.95666      4.35494        -0.005370     -0.117286      0.008267
      8.28770      5.09894      4.35494        -0.005370      0.117286      0.008267
      1.45912     13.92476      9.03623        -0.002313     -0.036701     -0.039117
      1.45912      2.13084      9.03623        -0.002313      0.036701     -0.039117
      6.32482     10.89542      9.06994        -0.015632      0.129732     -0.047902
      6.32482      5.16018      9.06994        -0.015632     -0.129732     -0.047902
      1.55710     11.02355      4.03425        -0.030933      0.046355     -0.037043
      1.55710      5.03205      4.03425        -0.030933     -0.046355     -0.037043
      2.94321      8.02780      2.45748         0.047151      0.000000     -0.045982
      5.01053      4.07223      0.40354         0.021365     -0.159062      0.021382
      5.01053     11.98337      0.40354         0.021365      0.159062      0.021382
      9.53938      4.02203      0.78748         0.000181     -0.170936      0.076505
      9.53938     12.03357      0.78748         0.000181      0.170936      0.076505
      0.69360      6.06207     -0.32570         0.105561      0.091622     -0.081250
      0.69360      9.99353     -0.32570         0.105561     -0.091622     -0.081250
      7.91254      5.77701      0.14208         0.077480      0.030259      0.036519
      7.91254     10.27859      0.14208         0.077480     -0.030259      0.036519
      4.10924      1.84569     -0.02658        -0.012937     -0.037044      0.049168
      4.10924     14.20991     -0.02658        -0.012937      0.037044      0.049168
      5.77670      2.14865      1.73725         0.151020      0.039262     -0.044831
      5.77670     13.90695      1.73725         0.151020     -0.039262     -0.044831
      9.50215      6.04841      2.01960        -0.115163     -0.023098     -0.285976
      9.50215     10.00719      2.01960        -0.115163      0.023098     -0.285976
      3.55517      3.02861      2.05314         0.061266     -0.035651      0.154610
      3.55517     13.02699      2.05314         0.061266      0.035651      0.154610
      4.88396      8.02780     10.44109        -0.037275      0.000000      0.069170
      6.17233      0.00000     10.37863         0.023785      0.000000     -0.093197
     -0.57923      0.00000     10.49804         0.276064      0.000000      0.220320
      1.27042      2.51691      3.02557        -0.063472      0.098181      0.114010
      1.27042     13.53869      3.02557        -0.063472     -0.098181      0.114010
      5.69658     13.47258      9.83963        -0.034488      0.138282     -0.033118
      5.69658      2.58302      9.83963        -0.034488     -0.138282     -0.033118
      0.75260     10.57901     10.01669        -0.014243     -0.141890      0.079872
      0.75260      5.47659     10.01669        -0.014243      0.141890      0.079872
      8.01132      2.67917      2.90588         0.095339     -0.037642      0.066282
      8.01132     13.37643      2.90588         0.095339      0.037642      0.066282
      5.90490      0.00000      7.91056        -0.165976      0.000000      0.052680
      1.22514      8.02780      7.43062         0.005680      0.000000     -0.100300
      0.42646      8.02780      8.85935         0.087322      0.000000     -0.098176
      7.34000     10.78663      4.07312         0.036639      0.022870      0.003304
      7.34000      5.26897      4.07312         0.036639     -0.022870      0.003304
      8.67228     10.06361      4.25459         0.057742     -0.003660      0.092676
      8.67228      5.99199      4.25459         0.057742      0.003660      0.092676
      2.16293     14.26122      8.40673         0.044324     -0.088425      0.034317
      2.16293      1.79438      8.40673         0.044324      0.088425      0.034317
      0.58745     14.34054      8.77289        -0.009747     -0.113898      0.016277
      0.58745      1.71506      8.77289        -0.009747      0.113898      0.016277
      7.26803     10.71360      8.88993         0.038331      0.112132     -0.118458
      7.26803      5.34200      8.88993         0.038331     -0.112132     -0.118458
      5.86659     10.03430      9.01121        -0.008376      0.122059     -0.072260
      5.86659      6.02130      9.01121        -0.008376     -0.122059     -0.072260
      1.41242     10.15071      4.46493        -0.012252     -0.034223     -0.014920
      1.41242      5.90489      4.46493        -0.012252      0.034223     -0.014920
      1.97210     11.58279      4.71235        -0.052888     -0.016618      0.007218
      1.97210      4.47281      4.71235        -0.052888      0.016618      0.007218
      2.27119      8.02780      3.16594        -0.022008      0.000000     -0.000872
      3.82518      8.02780      2.87988        -0.036080      0.000000     -0.089065
      4.68473      8.02780     11.39885         0.030584      0.000000      0.016189
      5.87806      8.02780     10.36072        -0.025116      0.000000     -0.103705
      5.43665      0.00000      8.78925        -0.181382      0.000000     -0.068263
     -0.85335      0.00000     11.43053        -0.071732      0.000000     -0.091774
      5.52438      0.00000     11.09489         0.121290      0.000000      0.213025
      0.39910      0.00000     10.48506        -0.268302      0.000000     -0.058563
      2.15647      2.67127      2.54419         0.291792      0.173126     -0.023627
      2.15647     13.38433      2.54419         0.291792     -0.173126     -0.023627
      0.86810      1.76024      2.53063        -0.018130     -0.070381      0.200243
      0.86810     14.29536      2.53063        -0.018130      0.070381      0.200243
      5.85632     12.86359     10.57756         0.057304     -0.067680     -0.061867
      5.85632      3.19201     10.57756         0.057304      0.067680     -0.061867
      5.91053     14.41264     10.12639        -0.003421      0.060862     -0.059762
      5.91053      1.64296     10.12639        -0.003421     -0.060862     -0.059762
      0.07235      9.86233      9.87509         0.009855      0.188210      0.086829
      0.07235      6.19327      9.87509         0.009855     -0.188210      0.086829
      1.41016     10.16452     10.61432        -0.001302      0.080469     -0.008213
      1.41016      5.89108     10.61432        -0.001302     -0.080469     -0.008213
      8.41783      1.79802      2.72389        -0.145286      0.025977      0.057740
      8.41783     14.25758      2.72389        -0.145286     -0.025977      0.057740
      7.23449      2.68306      2.26276        -0.131238     -0.016323     -0.112657
      7.23449     13.37254      2.26276        -0.131238      0.016323     -0.112657
      6.72345      0.00000      5.99756         0.086698      0.000000      0.171643
      5.19984      0.00000      7.23274        -0.241231      0.000000     -0.092844
 -----------------------------------------------------------------------------------
    total drift:                               -0.004532      0.000000      0.011932


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.2314545990 eV

  energy  without entropy=     -669.1847942418  energy(sigma->0) =     -669.20812442
 
 d Force = 0.8565712E-01[ 0.472E-01, 0.124E+00]  d Energy = 0.8606599E-01-0.409E-03
 d Force =-0.1774564E+02[-0.175E+02,-0.180E+02]  d Ewald  =-0.1774588E+02 0.240E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.086066  1 .order   -0.085657   -0.124162   -0.047152
  (g-gl).g = 0.288E+00      g.g   = 0.337E+00  gl.gl    = 0.428E+00
 g(Force)  = 0.337E+00   g(Stress)= 0.000E+00 ortho     =-0.481E-02
 gamma     =   0.67178
 trial     =   0.37216
 opt step  =   0.60002  (harmonic =   0.60002) maximal distance =0.04451375
 next E    =  -669.245481   (d E  =  -0.10009)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1204607E-01  (-0.1423461E+01)
 number of electron     560.0000032 magnetization 
 augmentation part       34.6457499 magnetization 

  free energy =  -0.661003854682E+03  energy without entropy=  -0.660960184414E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6703665E-01  (-0.7754757E-01)
 number of electron     560.0000032 magnetization 
 augmentation part       34.5390427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2847
  0.2847

  free energy =  -0.661070891328E+03  energy without entropy=  -0.661024878410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.1886262E-01  (-0.8483214E-01)
 number of electron     560.0000032 magnetization 
 augmentation part       34.6460479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4795
  0.8073  0.1517

  free energy =  -0.661052028707E+03  energy without entropy=  -0.661010123738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3491166E-02  (-0.1658182E-01)
 number of electron     560.0000032 magnetization 
 augmentation part       34.7374207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4117
  0.9018  0.1666  0.1666

  free energy =  -0.661055519873E+03  energy without entropy=  -0.661035849996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2223698E-01  (-0.1798417E-02)
 number of electron     560.0000032 magnetization 
 augmentation part       34.6172599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6903
  1.4406  1.0154  0.1526  0.1526

  free energy =  -0.661033282891E+03  energy without entropy=  -0.660986964884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1735475E-02  (-0.6293014E-02)
 number of electron     560.0000032 magnetization 
 augmentation part       34.6074478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.0755  1.0110  0.6661  0.1537  0.1537

  free energy =  -0.661035018366E+03  energy without entropy=  -0.660987413398E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.2236578E-02  (-0.2876926E-02)
 number of electron     560.0000032 magnetization 
 augmentation part       34.6459987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8500
  2.2708  0.9306  0.9306  0.6599  0.1539  0.1539

  free energy =  -0.661032781788E+03  energy without entropy=  -0.660989459103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.4515851E-03  (-0.5143763E-04)
 number of electron     560.0000032 magnetization 
 augmentation part       34.6459987 magnetization 

  free energy =  -0.661032330203E+03  energy without entropy=  -0.660985591728E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4006       2 -39.0746       3 -38.5662       4 -38.5662       5 -39.8713
       6 -38.0464       7 -37.2164       8 -37.2164       9 -41.7027      10 -41.7027
      11 -44.7186      12 -44.7186      13 -44.5413      14 -44.9369      15 -44.6452
      16 -44.6452      17 -99.5545      18 -99.5545      19-100.1020      20-100.1020
      21 -96.0413      22 -96.0413      23 -96.1113      24 -96.1113      25 -96.9082
      26 -98.3375      27 -98.1083      28 -98.1083      29 -99.0294      30 -96.6181
      31 -95.8388      32 -95.8388      33 -79.6874      34 -79.6874      35 -79.2380
      36 -79.2380      37 -79.3712      38 -79.3712      39 -79.4279      40 -79.4279
      41 -79.9732      42 -79.9732      43 -79.6109      44 -79.6109      45 -78.6294
      46 -78.6294      47 -79.6045      48 -79.6045      49 -79.8102      50 -77.9523
      51 -77.9523      52 -80.2866      53 -80.2866      54 -80.4796      55 -80.4796
      56 -78.5356      57 -78.5356      58 -77.8211      59 -75.5629      60 -75.5629
      61 -75.8798      62 -75.8798      63 -75.6596      64 -75.6596      65 -75.6893
      66 -75.6893      67 -75.7438      68 -75.7438      69 -75.9604      70 -75.9604
      71 -75.8306      72 -75.8306      73 -75.9430      74 -75.9430      75 -81.3206
      76 -79.2638      77 -81.1961      78 -77.6092      79 -77.6092      80 -80.6013
      81 -80.6013      82 -80.9599      83 -80.9599      84 -77.4698      85 -77.4698
      86 -80.4411      87 -42.3693      88 -43.2089      89 -41.0925      90 -41.0925
      91 -41.9054      92 -41.9054      93 -43.4424      94 -43.4424      95 -43.5395
      96 -43.5395      97 -44.0638      98 -44.0638      99 -44.2003     100 -44.2003
     101 -42.0262     102 -42.0262     103 -42.5061     104 -42.5061     105 -41.7429
     106 -41.7413     107 -44.9400     108 -44.4616     109 -43.9105     110 -44.9915
     111 -44.1146     112 -44.8516     113 -40.3383     114 -40.3383     115 -41.3375
     116 -41.3375     117 -44.6119     118 -44.6119     119 -43.5916     120 -43.5916
     121 -44.0376     122 -44.0376     123 -44.6725     124 -44.6725     125 -41.1470
     126 -41.1470     127 -40.3735     128 -40.3735     129 -42.7915     130 -43.9705
 
 
 
 E-fermi :  -1.9574     XC(G=0):  -4.2028     alpha+bet : -3.1975

 Fermi energy:        -1.9573730252

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5562      2.00000
      2     -31.8084      2.00000
      3     -31.2871      2.00000
      4     -31.2871      2.00000
      5     -30.7605      2.00000
      6     -30.1176      2.00000
      7     -29.9452      2.00000
      8     -29.9441      2.00000
      9     -28.6289      2.00000
     10     -28.6199      2.00000
     11     -27.8673      2.00000
     12     -27.8625      2.00000
     13     -25.8097      2.00000
     14     -25.7876      2.00000
     15     -25.5193      2.00000
     16     -25.5095      2.00000
     17     -25.3616      2.00000
     18     -25.2457      2.00000
     19     -25.1607      2.00000
     20     -25.0684      2.00000
     21     -25.0586      2.00000
     22     -24.8692      2.00000
     23     -24.8653      2.00000
     24     -24.6052      2.00000
     25     -24.5766      2.00000
     26     -24.5255      2.00000
     27     -24.4718      2.00000
     28     -24.4705      2.00000
     29     -24.4556      2.00000
     30     -24.4555      2.00000
     31     -24.4535      2.00000
     32     -24.2253      2.00000
     33     -24.0516      2.00000
     34     -24.0496      2.00000
     35     -23.9143      2.00000
     36     -23.9120      2.00000
     37     -23.6618      2.00000
     38     -23.6397      2.00000
     39     -23.5457      2.00000
     40     -23.5329      2.00000
     41     -23.2679      2.00000
     42     -23.2238      2.00000
     43     -23.2223      2.00000
     44     -22.6352      2.00000
     45     -22.6349      2.00000
     46     -22.5228      2.00000
     47     -22.3248      2.00000
     48     -22.3122      2.00000
     49     -22.0750      2.00000
     50     -22.0727      2.00000
     51     -20.4848      2.00000
     52     -20.4842      2.00000
     53     -20.4258      2.00000
     54     -20.4254      2.00000
     55     -20.3950      2.00000
     56     -20.3940      2.00000
     57     -20.2879      2.00000
     58     -20.2863      2.00000
     59     -20.0866      2.00000
     60     -20.0860      2.00000
     61     -19.9157      2.00000
     62     -19.9113      2.00000
     63     -19.1956      2.00000
     64     -17.8145      2.00000
     65     -17.7586      2.00000
     66     -17.6654      2.00000
     67     -16.4556      2.00000
     68     -16.3730      2.00000
     69     -16.0720      2.00000
     70     -15.9909      2.00000
     71     -15.9276      2.00000
     72     -15.6865      2.00000
     73     -15.6384      2.00000
     74     -15.3644      2.00000
     75     -15.1012      2.00000
     76     -15.0968      2.00000
     77     -14.8193      2.00000
     78     -14.8167      2.00000
     79     -14.7696      2.00000
     80     -14.7676      2.00000
     81     -14.7172      2.00000
     82     -14.7156      2.00000
     83     -14.3455      2.00000
     84     -14.3053      2.00000
     85     -14.2319      2.00000
     86     -14.2146      2.00000
     87     -14.0311      2.00000
     88     -14.0016      2.00000
     89     -13.8440      2.00000
     90     -13.6774      2.00000
     91     -13.6707      2.00000
     92     -13.6592      2.00000
     93     -13.6326      2.00000
     94     -13.6100      2.00000
     95     -13.5543      2.00000
     96     -13.5341      2.00000
     97     -13.5285      2.00000
     98     -13.4692      2.00000
     99     -13.4511      2.00000
    100     -13.4368      2.00000
    101     -13.3856      2.00000
    102     -13.3835      2.00000
    103     -13.2112      2.00000
    104     -13.1827      2.00000
    105     -13.0255      2.00000
    106     -12.9691      2.00000
    107     -12.9466      2.00000
    108     -12.7529      2.00000
    109     -12.7493      2.00000
    110     -12.2570      2.00000
    111     -12.0359      2.00000
    112     -11.8905      2.00000
    113     -11.6856      2.00000
    114     -11.6260      2.00000
    115     -11.6058      2.00000
    116     -11.4677      2.00000
    117     -11.4082      2.00000
    118     -11.3922      2.00000
    119     -11.2971      2.00000
    120     -11.2753      2.00000
    121     -11.1736      2.00000
    122     -11.0892      2.00000
    123     -10.9523      2.00000
    124     -10.8747      2.00000
    125     -10.8622      2.00000
    126     -10.8183      2.00000
    127     -10.6220      2.00000
    128     -10.6122      2.00000
    129     -10.5741      2.00000
    130     -10.5099      2.00000
    131     -10.4630      2.00000
    132     -10.4358      2.00000
    133     -10.3883      2.00000
    134     -10.3601      2.00000
    135     -10.3002      2.00000
    136     -10.2156      2.00000
    137     -10.2123      2.00000
    138      -9.8855      2.00000
    139      -9.8672      2.00000
    140      -9.8633      2.00000
    141      -9.8191      2.00000
    142      -9.7770      2.00000
    143      -9.7214      2.00000
    144      -9.6796      2.00000
    145      -9.6211      2.00000
    146      -9.5929      2.00000
    147      -9.5823      2.00000
    148      -9.5065      2.00000
    149      -9.3381      2.00000
    150      -9.1279      2.00000
    151      -9.1269      2.00000
    152      -8.7583      2.00000
    153      -8.7200      2.00000
    154      -8.5313      2.00000
    155      -8.5127      2.00000
    156      -8.4094      2.00000
    157      -8.3699      2.00000
    158      -8.3476      2.00000
    159      -8.2759      2.00000
    160      -8.1920      2.00000
    161      -8.1832      2.00000
    162      -8.0849      2.00000
    163      -8.0815      2.00000
    164      -8.0298      2.00000
    165      -7.9741      2.00000
    166      -7.9396      2.00000
    167      -7.9389      2.00000
    168      -7.9348      2.00000
    169      -7.8663      2.00000
    170      -7.8145      2.00000
    171      -7.8130      2.00000
    172      -7.7887      2.00000
    173      -7.7497      2.00000
    174      -7.7102      2.00000
    175      -7.6914      2.00000
    176      -7.6663      2.00000
    177      -7.5954      2.00000
    178      -7.5655      2.00000
    179      -7.5289      2.00000
    180      -7.5051      2.00000
    181      -7.4729      2.00000
    182      -7.3890      2.00000
    183      -7.3677      2.00000
    184      -7.3281      2.00000
    185      -7.3080      2.00000
    186      -7.2968      2.00000
    187      -7.2902      2.00000
    188      -7.2495      2.00000
    189      -7.1954      2.00000
    190      -7.1787      2.00000
    191      -7.1701      2.00000
    192      -7.1524      2.00000
    193      -7.1456      2.00000
    194      -7.0979      2.00000
    195      -7.0937      2.00000
    196      -7.0305      2.00000
    197      -6.9105      2.00000
    198      -6.8667      2.00000
    199      -6.7987      2.00000
    200      -6.6935      2.00000
    201      -6.6420      2.00000
    202      -6.6068      2.00000
    203      -6.5788      2.00000
    204      -6.5736      2.00000
    205      -6.5073      2.00000
    206      -6.4160      2.00000
    207      -6.4086      2.00000
    208      -6.3205      2.00000
    209      -6.2748      2.00000
    210      -6.2646      2.00000
    211      -6.2432      2.00000
    212      -6.1241      2.00000
    213      -6.0913      2.00000
    214      -6.0615      2.00000
    215      -6.0195      2.00000
    216      -5.9472      2.00000
    217      -5.9432      2.00000
    218      -5.8564      2.00000
    219      -5.8557      2.00000
    220      -5.8005      2.00000
    221      -5.7689      2.00000
    222      -5.7386      2.00000
    223      -5.5677      2.00000
    224      -5.5589      2.00000
    225      -5.5358      2.00000
    226      -5.5315      2.00000
    227      -5.4125      2.00000
    228      -5.3792      2.00000
    229      -5.3457      2.00000
    230      -5.2765      2.00000
    231      -5.2382      2.00000
    232      -5.1350      2.00000
    233      -5.0984      2.00000
    234      -4.8537      2.00000
    235      -4.8216      2.00000
    236      -4.7907      2.00000
    237      -4.7601      2.00000
    238      -4.7088      2.00000
    239      -4.6903      2.00000
    240      -4.5688      2.00000
    241      -4.5470      2.00000
    242      -4.4985      2.00000
    243      -4.4666      2.00000
    244      -4.4155      2.00000
    245      -4.3808      2.00000
    246      -4.3528      2.00000
    247      -4.3377      2.00000
    248      -4.2310      2.00000
    249      -4.2092      2.00000
    250      -4.1789      2.00000
    251      -4.1716      2.00000
    252      -4.1302      2.00000
    253      -4.0580      2.00000
    254      -4.0485      2.00000
    255      -4.0455      2.00000
    256      -3.9706      2.00000
    257      -3.9443      2.00000
    258      -3.9208      2.00000
    259      -3.8703      2.00000
    260      -3.8558      2.00000
    261      -3.8445      2.00000
    262      -3.7774      2.00000
    263      -3.6982      2.00000
    264      -3.6377      2.00000
    265      -3.6282      2.00000
    266      -3.5240      2.00000
    267      -3.4857      2.00000
    268      -3.4086      2.00000
    269      -2.4389      2.00000
    270      -2.3898      2.00000
    271      -2.3293      2.00000
    272      -2.3051      2.00000
    273      -2.2024      2.00000
    274      -2.1770      2.00000
    275      -2.1162      1.99999
    276      -2.1059      1.99997
    277      -2.0601      1.99634
    278      -2.0295      1.95854
    279      -2.0131      1.88470
    280      -1.9784      1.44792
    281      -1.9724      1.32893
    282      -0.8711      0.00000
    283      -0.2534      0.00000
    284       0.0947      0.00000
    285       0.3572      0.00000
    286       0.5123      0.00000
    287       0.5971      0.00000
    288       0.7181      0.00000
    289       0.9005      0.00000
    290       1.1906      0.00000
    291       1.2103      0.00000
    292       1.4639      0.00000
    293       1.5515      0.00000
    294       1.5588      0.00000
    295       1.7780      0.00000
    296       1.9173      0.00000
    297       1.9222      0.00000
    298       1.9689      0.00000
    299       2.0396      0.00000
    300       2.1341      0.00000
    301       2.2507      0.00000
    302       2.2543      0.00000
    303       2.3126      0.00000
    304       2.3220      0.00000
    305       2.5279      0.00000
    306       2.5343      0.00000
    307       2.5523      0.00000
    308       2.5794      0.00000
    309       2.6454      0.00000
    310       2.7102      0.00000
    311       2.7364      0.00000
    312       2.7568      0.00000
    313       2.8415      0.00000
    314       2.8906      0.00000
    315       2.9407      0.00000
    316       2.9913      0.00000
    317       3.0747      0.00000
    318       3.0940      0.00000
    319       3.1203      0.00000
    320       3.1610      0.00000
    321       3.1960      0.00000
    322       3.2139      0.00000
    323       3.2799      0.00000
    324       3.3268      0.00000
    325       3.3555      0.00000
    326       3.3796      0.00000
    327       3.4191      0.00000
    328       3.5112      0.00000
    329       3.5153      0.00000
    330       3.6049      0.00000
    331       3.6114      0.00000
    332       3.6213      0.00000
    333       3.6402      0.00000
    334       3.6803      0.00000
    335       3.6996      0.00000
    336       3.7472      0.00000
    337       3.7596      0.00000
    338       3.8077      0.00000
    339       3.8201      0.00000
    340       3.8525      0.00000
    341       3.8955      0.00000
    342       3.9231      0.00000
    343       3.9489      0.00000
    344       3.9667      0.00000
    345       3.9766      0.00000
    346       4.0277      0.00000
    347       4.0553      0.00000
    348       4.1045      0.00000
    349       4.1192      0.00000
    350       4.1498      0.00000
    351       4.2187      0.00000
    352       4.2822      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5562      2.00000
      2     -31.8084      2.00000
      3     -31.2871      2.00000
      4     -31.2871      2.00000
      5     -30.7605      2.00000
      6     -30.1176      2.00000
      7     -29.9452      2.00000
      8     -29.9441      2.00000
      9     -28.6289      2.00000
     10     -28.6199      2.00000
     11     -27.8674      2.00000
     12     -27.8626      2.00000
     13     -25.8097      2.00000
     14     -25.7876      2.00000
     15     -25.5194      2.00000
     16     -25.5096      2.00000
     17     -25.3616      2.00000
     18     -25.2457      2.00000
     19     -25.1606      2.00000
     20     -25.0682      2.00000
     21     -25.0584      2.00000
     22     -24.8693      2.00000
     23     -24.8654      2.00000
     24     -24.6050      2.00000
     25     -24.5765      2.00000
     26     -24.5253      2.00000
     27     -24.4721      2.00000
     28     -24.4708      2.00000
     29     -24.4551      2.00000
     30     -24.4550      2.00000
     31     -24.4532      2.00000
     32     -24.2252      2.00000
     33     -24.0519      2.00000
     34     -24.0498      2.00000
     35     -23.9143      2.00000
     36     -23.9120      2.00000
     37     -23.6619      2.00000
     38     -23.6398      2.00000
     39     -23.5456      2.00000
     40     -23.5329      2.00000
     41     -23.2679      2.00000
     42     -23.2239      2.00000
     43     -23.2224      2.00000
     44     -22.6353      2.00000
     45     -22.6349      2.00000
     46     -22.5228      2.00000
     47     -22.3381      2.00000
     48     -22.3256      2.00000
     49     -22.0591      2.00000
     50     -22.0568      2.00000
     51     -20.4847      2.00000
     52     -20.4842      2.00000
     53     -20.4248      2.00000
     54     -20.4245      2.00000
     55     -20.3947      2.00000
     56     -20.3936      2.00000
     57     -20.2894      2.00000
     58     -20.2878      2.00000
     59     -20.0902      2.00000
     60     -20.0894      2.00000
     61     -19.9158      2.00000
     62     -19.9114      2.00000
     63     -19.1957      2.00000
     64     -17.8143      2.00000
     65     -17.7591      2.00000
     66     -17.6657      2.00000
     67     -16.4554      2.00000
     68     -16.3724      2.00000
     69     -16.0719      2.00000
     70     -15.9912      2.00000
     71     -15.9276      2.00000
     72     -15.6869      2.00000
     73     -15.6383      2.00000
     74     -15.3647      2.00000
     75     -15.1004      2.00000
     76     -15.0967      2.00000
     77     -14.8192      2.00000
     78     -14.8169      2.00000
     79     -14.7682      2.00000
     80     -14.7663      2.00000
     81     -14.7172      2.00000
     82     -14.7155      2.00000
     83     -14.3455      2.00000
     84     -14.2970      2.00000
     85     -14.2318      2.00000
     86     -14.2149      2.00000
     87     -14.0380      2.00000
     88     -13.9709      2.00000
     89     -13.8698      2.00000
     90     -13.6816      2.00000
     91     -13.6634      2.00000
     92     -13.6599      2.00000
     93     -13.6328      2.00000
     94     -13.6154      2.00000
     95     -13.5532      2.00000
     96     -13.5335      2.00000
     97     -13.5286      2.00000
     98     -13.4701      2.00000
     99     -13.4509      2.00000
    100     -13.4371      2.00000
    101     -13.3855      2.00000
    102     -13.3836      2.00000
    103     -13.2164      2.00000
    104     -13.1832      2.00000
    105     -13.0234      2.00000
    106     -12.9518      2.00000
    107     -12.9335      2.00000
    108     -12.7766      2.00000
    109     -12.7616      2.00000
    110     -12.2605      2.00000
    111     -12.0290      2.00000
    112     -11.9059      2.00000
    113     -11.6889      2.00000
    114     -11.6577      2.00000
    115     -11.6230      2.00000
    116     -11.5393      2.00000
    117     -11.3787      2.00000
    118     -11.3643      2.00000
    119     -11.2565      2.00000
    120     -11.2177      2.00000
    121     -11.1304      2.00000
    122     -11.0766      2.00000
    123     -10.8744      2.00000
    124     -10.8213      2.00000
    125     -10.7932      2.00000
    126     -10.7345      2.00000
    127     -10.6606      2.00000
    128     -10.6422      2.00000
    129     -10.5496      2.00000
    130     -10.5018      2.00000
    131     -10.4529      2.00000
    132     -10.4405      2.00000
    133     -10.3943      2.00000
    134     -10.3821      2.00000
    135     -10.3381      2.00000
    136     -10.3095      2.00000
    137     -10.2186      2.00000
    138     -10.2016      2.00000
    139     -10.1609      2.00000
    140      -9.8842      2.00000
    141      -9.8637      2.00000
    142      -9.8597      2.00000
    143      -9.7272      2.00000
    144      -9.6825      2.00000
    145      -9.5973      2.00000
    146      -9.5784      2.00000
    147      -9.5173      2.00000
    148      -9.1335      2.00000
    149      -9.1096      2.00000
    150      -9.0840      2.00000
    151      -9.0794      2.00000
    152      -8.7978      2.00000
    153      -8.7716      2.00000
    154      -8.4816      2.00000
    155      -8.4160      2.00000
    156      -8.4061      2.00000
    157      -8.4017      2.00000
    158      -8.3815      2.00000
    159      -8.3283      2.00000
    160      -8.2362      2.00000
    161      -8.2157      2.00000
    162      -8.1846      2.00000
    163      -8.0765      2.00000
    164      -8.0515      2.00000
    165      -8.0235      2.00000
    166      -7.9805      2.00000
    167      -7.9255      2.00000
    168      -7.8659      2.00000
    169      -7.8314      2.00000
    170      -7.8267      2.00000
    171      -7.7642      2.00000
    172      -7.7233      2.00000
    173      -7.6992      2.00000
    174      -7.6950      2.00000
    175      -7.6497      2.00000
    176      -7.6433      2.00000
    177      -7.6391      2.00000
    178      -7.6162      2.00000
    179      -7.5835      2.00000
    180      -7.5474      2.00000
    181      -7.4088      2.00000
    182      -7.3757      2.00000
    183      -7.3654      2.00000
    184      -7.3399      2.00000
    185      -7.3065      2.00000
    186      -7.3065      2.00000
    187      -7.2969      2.00000
    188      -7.2494      2.00000
    189      -7.1914      2.00000
    190      -7.1798      2.00000
    191      -7.1767      2.00000
    192      -7.1620      2.00000
    193      -7.1446      2.00000
    194      -7.1061      2.00000
    195      -7.1013      2.00000
    196      -7.0339      2.00000
    197      -6.8986      2.00000
    198      -6.8662      2.00000
    199      -6.8065      2.00000
    200      -6.6862      2.00000
    201      -6.6346      2.00000
    202      -6.6042      2.00000
    203      -6.5771      2.00000
    204      -6.5677      2.00000
    205      -6.5172      2.00000
    206      -6.4119      2.00000
    207      -6.4065      2.00000
    208      -6.3519      2.00000
    209      -6.2950      2.00000
    210      -6.2801      2.00000
    211      -6.2233      2.00000
    212      -6.1241      2.00000
    213      -6.0920      2.00000
    214      -6.0696      2.00000
    215      -6.0227      2.00000
    216      -5.9532      2.00000
    217      -5.9454      2.00000
    218      -5.8485      2.00000
    219      -5.8376      2.00000
    220      -5.7988      2.00000
    221      -5.7653      2.00000
    222      -5.7291      2.00000
    223      -5.5678      2.00000
    224      -5.5634      2.00000
    225      -5.5246      2.00000
    226      -5.5208      2.00000
    227      -5.4004      2.00000
    228      -5.3682      2.00000
    229      -5.3420      2.00000
    230      -5.2777      2.00000
    231      -5.2414      2.00000
    232      -5.1286      2.00000
    233      -5.0924      2.00000
    234      -4.8823      2.00000
    235      -4.8397      2.00000
    236      -4.8195      2.00000
    237      -4.7899      2.00000
    238      -4.7485      2.00000
    239      -4.6983      2.00000
    240      -4.5684      2.00000
    241      -4.5325      2.00000
    242      -4.4739      2.00000
    243      -4.4648      2.00000
    244      -4.3949      2.00000
    245      -4.3558      2.00000
    246      -4.3509      2.00000
    247      -4.3224      2.00000
    248      -4.2429      2.00000
    249      -4.2152      2.00000
    250      -4.1840      2.00000
    251      -4.1762      2.00000
    252      -4.1348      2.00000
    253      -4.0692      2.00000
    254      -4.0359      2.00000
    255      -4.0318      2.00000
    256      -3.9612      2.00000
    257      -3.9489      2.00000
    258      -3.9191      2.00000
    259      -3.8842      2.00000
    260      -3.8790      2.00000
    261      -3.8628      2.00000
    262      -3.7956      2.00000
    263      -3.6961      2.00000
    264      -3.6544      2.00000
    265      -3.6483      2.00000
    266      -3.5204      2.00000
    267      -3.4843      2.00000
    268      -3.4144      2.00000
    269      -2.4393      2.00000
    270      -2.3893      2.00000
    271      -2.3291      2.00000
    272      -2.3059      2.00000
    273      -2.1775      2.00000
    274      -2.1559      2.00000
    275      -2.1219      2.00000
    276      -2.1086      1.99998
    277      -2.0692      1.99843
    278      -2.0366      1.97491
    279      -2.0158      1.90170
    280      -1.9817      1.50854
    281      -1.8093      0.00003
    282      -0.6445      0.00000
    283      -0.2910      0.00000
    284      -0.1795      0.00000
    285      -0.0908      0.00000
    286       0.3492      0.00000
    287       0.8120      0.00000
    288       0.9283      0.00000
    289       1.1546      0.00000
    290       1.2228      0.00000
    291       1.3123      0.00000
    292       1.4140      0.00000
    293       1.5008      0.00000
    294       1.5222      0.00000
    295       1.7987      0.00000
    296       1.8066      0.00000
    297       1.9824      0.00000
    298       2.0370      0.00000
    299       2.1315      0.00000
    300       2.2013      0.00000
    301       2.2469      0.00000
    302       2.2631      0.00000
    303       2.2926      0.00000
    304       2.4518      0.00000
    305       2.4919      0.00000
    306       2.5615      0.00000
    307       2.6295      0.00000
    308       2.6683      0.00000
    309       2.7067      0.00000
    310       2.7545      0.00000
    311       2.8147      0.00000
    312       2.8242      0.00000
    313       2.8551      0.00000
    314       2.9073      0.00000
    315       2.9418      0.00000
    316       2.9995      0.00000
    317       3.0069      0.00000
    318       3.0388      0.00000
    319       3.0785      0.00000
    320       3.1302      0.00000
    321       3.1749      0.00000
    322       3.1837      0.00000
    323       3.2034      0.00000
    324       3.2738      0.00000
    325       3.3715      0.00000
    326       3.3939      0.00000
    327       3.4210      0.00000
    328       3.4612      0.00000
    329       3.4932      0.00000
    330       3.5181      0.00000
    331       3.5548      0.00000
    332       3.5840      0.00000
    333       3.6223      0.00000
    334       3.6343      0.00000
    335       3.7159      0.00000
    336       3.7271      0.00000
    337       3.7339      0.00000
    338       3.7609      0.00000
    339       3.8048      0.00000
    340       3.8473      0.00000
    341       3.8906      0.00000
    342       3.8955      0.00000
    343       3.8998      0.00000
    344       3.9488      0.00000
    345       3.9672      0.00000
    346       3.9871      0.00000
    347       4.0307      0.00000
    348       4.0513      0.00000
    349       4.0590      0.00000
    350       4.1063      0.00000
    351       4.1412      0.00000
    352       4.1683      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.306  -0.000  -0.003   0.002  -0.000  -0.003   0.002
 -0.306  -1.858  -0.000  -0.004   0.004  -0.000  -0.004   0.004
 -0.000  -0.000 -17.278  -0.000   0.000 -17.013  -0.000   0.000
 -0.003  -0.004  -0.000 -17.295  -0.002  -0.000 -17.029  -0.002
  0.002   0.004   0.000  -0.002 -17.295   0.000  -0.002 -17.029
 -0.000  -0.000 -17.013  -0.000   0.000 -16.744  -0.000   0.000
 -0.003  -0.004  -0.000 -17.029  -0.002  -0.000 -16.761  -0.002
  0.002   0.004   0.000  -0.002 -17.029   0.000  -0.002 -16.761
  0.000   0.000   0.003  -0.000  -0.000   0.003  -0.000  -0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.003  -0.000  -0.000
 -0.004  -0.001  -0.000  -0.005  -0.002  -0.000  -0.004  -0.002
 -0.002  -0.000  -0.000   0.003  -0.003  -0.000   0.003  -0.003
 -0.007  -0.002   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.062   0.061   0.000   0.063  -0.062   0.000   0.000   0.003   0.001   0.005
 -0.006   0.206   0.000   0.142  -0.217   0.000  -0.106   0.177   0.000   0.000  -0.010  -0.008  -0.017
  0.000   0.000   4.063   0.000   0.000  -1.938   0.000   0.000  -0.072   0.083   0.000   0.000   0.000
 -0.062   0.142   0.000   2.729  -0.231   0.000  -0.806   0.202   0.000   0.000   0.016  -0.021  -0.052
  0.061  -0.217   0.000  -0.231   2.671   0.000   0.202  -0.749   0.000   0.000   0.032  -0.017  -0.006
  0.000   0.000  -1.938   0.000   0.000   1.830   0.000   0.000   0.060  -0.068   0.000   0.000   0.000
  0.063  -0.106   0.000  -0.806   0.202   0.000   0.891  -0.174   0.000   0.000  -0.006   0.014   0.045
 -0.062   0.177   0.000   0.202  -0.749   0.000  -0.174   0.835   0.000   0.000  -0.025   0.019  -0.001
  0.000   0.000  -0.072   0.000   0.000   0.060   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.083   0.000   0.000  -0.068   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.016   0.032   0.000  -0.006  -0.025   0.000   0.000   0.002  -0.001   0.000
  0.001  -0.008   0.000  -0.021  -0.017   0.000   0.014   0.019   0.000   0.000  -0.001   0.002   0.001
  0.005  -0.017   0.000  -0.052  -0.006   0.000   0.045  -0.001   0.000   0.000   0.000   0.001   0.006


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196403
  Edisp (eV):   -8.21422

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89366.12756 88448.70717************    -0.00000     0.00000   184.11098
  Hartree 98473.08076 98168.04121-86623.04840    -0.00000    -0.00000   159.47485
  E(xc)   -2500.74856 -2504.22005 -2505.61107     0.00000    -0.00000     0.07670
  Local  ************************179012.93493    -0.00000    -0.00000  -331.88441
  n-local  -660.43705  -677.51111  -685.13353    -0.00000    -0.00000    -2.27521
  augment   149.57812   159.40827   162.45117    -0.00000    -0.00000    -2.14438
  Kinetic 10092.52883 10282.39025 10298.51406    -0.00000    -0.00000    -7.38792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.43747    -8.72987    -7.12131     0.00000     0.00000     0.12011
  -------------------------------------------------------------------------------------
  Total     -11.19718     1.18186    -5.40904     0.00000     0.00000     0.09073
  in kB      -4.86901     0.51392    -2.35208     0.00000     0.00000     0.03945
  external pressure =       -2.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E+03 0.368E-11 0.747E+03   -.193E+03 -.103E-11 -.748E+03   -.166E+01 0.000E+00 0.153E+01   0.102E-01 0.496E-12 -.123E+00
   -.149E+03 -.312E-11 -.170E+02   0.150E+03 -.123E-11 0.147E+02   -.795E+00 0.000E+00 0.248E+01   0.178E-01 0.153E-12 -.206E+00
   0.324E+02 -.609E+02 0.131E+03   -.322E+02 0.599E+02 -.135E+03   -.102E+00 0.873E+00 0.383E+01   0.305E-02 0.414E-01 -.197E+00
   0.324E+02 0.609E+02 0.131E+03   -.322E+02 -.599E+02 -.135E+03   -.102E+00 -.873E+00 0.383E+01   0.305E-02 -.414E-01 -.197E+00
   -.113E+03 0.122E-11 0.159E+02   0.112E+03 -.536E-11 -.178E+02   0.118E+01 0.000E+00 0.174E+01   0.163E-01 -.816E-13 -.142E+00
   0.164E+03 -.129E-11 0.114E+04   -.160E+03 0.298E-12 -.114E+04   -.389E+01 0.000E+00 -.429E+00   0.927E-01 -.614E-13 0.505E-03
   -.115E+03 -.122E+03 0.968E+03   0.115E+03 0.121E+03 -.968E+03   -.389E-01 0.808E+00 0.243E+00   0.321E-01 -.667E-01 -.109E+00
   -.115E+03 0.122E+03 0.968E+03   0.115E+03 -.121E+03 -.968E+03   -.389E-01 -.808E+00 0.243E+00   0.321E-01 0.667E-01 -.109E+00
   0.562E+01 -.156E+02 0.922E+02   -.612E+01 0.155E+02 -.938E+02   0.404E+00 -.863E-01 0.166E+01   -.431E-02 0.620E-02 -.373E-01
   0.562E+01 0.156E+02 0.922E+02   -.612E+01 -.155E+02 -.938E+02   0.404E+00 0.863E-01 0.166E+01   -.431E-02 -.620E-02 -.373E-01
   0.692E+01 -.173E+01 -.204E+03   -.804E+01 0.161E+01 0.204E+03   0.114E+01 0.679E-01 0.334E+00   -.477E-02 0.306E-01 -.265E-01
   0.692E+01 0.173E+01 -.204E+03   -.804E+01 -.161E+01 0.204E+03   0.114E+01 -.679E-01 0.334E+00   -.477E-02 -.306E-01 -.265E-01
   -.402E+01 -.186E-12 -.207E+03   0.481E+01 -.520E-13 0.206E+03   -.371E+00 0.000E+00 0.179E+01   0.356E-02 0.265E-12 -.156E-01
   0.123E+02 0.312E-12 -.271E+03   -.123E+02 -.171E-12 0.267E+03   -.597E-01 0.000E+00 0.317E+01   0.111E-01 -.983E-13 -.449E-01
   0.252E+01 -.167E+02 -.153E+03   -.191E+01 0.165E+02 0.153E+03   -.661E+00 0.171E+00 0.164E+00   0.235E-02 0.182E-01 -.286E-01
   0.252E+01 0.167E+02 -.153E+03   -.191E+01 -.165E+02 0.153E+03   -.661E+00 -.171E+00 0.164E+00   0.235E-02 -.182E-01 -.286E-01
   -.595E+00 0.468E+02 -.304E+03   0.389E+01 -.463E+02 0.299E+03   -.283E+01 -.531E+00 0.553E+01   -.995E-02 0.417E-01 -.809E-01
   -.595E+00 -.468E+02 -.304E+03   0.389E+01 0.463E+02 0.299E+03   -.283E+01 0.531E+00 0.553E+01   -.995E-02 -.417E-01 -.809E-01
   0.593E+01 0.208E+02 -.370E+03   -.612E+01 -.186E+02 0.368E+03   -.317E+00 -.228E+01 0.176E+01   0.226E-01 0.834E-01 -.139E+00
   0.593E+01 -.208E+02 -.370E+03   -.612E+01 0.186E+02 0.368E+03   -.317E+00 0.228E+01 0.176E+01   0.226E-01 -.834E-01 -.139E+00
   0.391E+02 0.129E+02 0.728E+03   -.397E+02 -.115E+02 -.732E+03   0.817E+00 -.133E+01 0.443E+01   -.252E-01 -.779E-02 -.632E-01
   0.391E+02 -.129E+02 0.728E+03   -.397E+02 0.115E+02 -.732E+03   0.817E+00 0.133E+01 0.443E+01   -.252E-01 0.779E-02 -.632E-01
   -.390E+02 0.463E+02 0.669E+03   0.401E+02 -.449E+02 -.673E+03   -.147E+01 -.108E+01 0.395E+01   0.327E-01 0.276E-02 -.101E+00
   -.390E+02 -.463E+02 0.669E+03   0.401E+02 0.449E+02 -.673E+03   -.147E+01 0.108E+01 0.395E+01   0.327E-01 -.276E-02 -.101E+00
   0.148E+03 -.227E-11 -.488E+02   -.149E+03 -.168E-11 0.486E+02   0.615E+00 0.000E+00 0.312E+00   -.153E-01 0.108E-12 -.164E+00
   0.556E+02 -.546E-11 -.822E+03   -.560E+02 -.718E-12 0.823E+03   0.321E+00 0.000E+00 -.756E+00   -.470E-01 -.438E-12 -.442E-01
   0.405E+02 -.101E+03 -.278E+03   -.409E+02 0.101E+03 0.277E+03   0.448E+00 -.112E+00 0.102E+01   0.224E-01 0.367E-01 -.939E-01
   0.405E+02 0.101E+03 -.278E+03   -.409E+02 -.101E+03 0.277E+03   0.448E+00 0.112E+00 0.102E+01   0.224E-01 -.367E-01 -.939E-01
   0.386E+02 0.114E-11 0.184E+03   -.369E+02 -.146E-11 -.189E+03   -.181E+01 0.000E+00 0.492E+01   -.656E-02 0.596E-12 -.133E+00
   0.458E+02 -.506E-12 0.626E+03   -.463E+02 -.274E-12 -.627E+03   0.468E+00 0.000E+00 0.340E+00   -.189E-01 -.779E-13 -.846E-01
   -.368E+02 -.728E+02 0.281E+03   0.363E+02 0.727E+02 -.282E+03   0.509E+00 0.108E+00 0.704E+00   0.969E-02 -.483E-01 -.142E+00
   -.368E+02 0.728E+02 0.281E+03   0.363E+02 -.727E+02 -.282E+03   0.509E+00 -.108E+00 0.704E+00   0.969E-02 0.483E-01 -.142E+00
   0.152E+02 -.138E+03 -.855E+03   -.139E+02 0.160E+03 0.891E+03   -.127E+01 -.223E+02 -.360E+02   0.114E-01 0.114E+00 -.102E+00
   0.152E+02 0.138E+03 -.855E+03   -.139E+02 -.160E+03 0.891E+03   -.127E+01 0.223E+02 -.360E+02   0.114E-01 -.114E+00 -.102E+00
   -.456E+02 0.277E+03 -.556E+03   0.506E+02 -.312E+03 0.573E+03   -.521E+01 0.353E+02 -.170E+02   -.180E-01 0.649E-01 -.814E-01
   -.456E+02 -.277E+03 -.556E+03   0.506E+02 0.312E+03 0.573E+03   -.521E+01 -.353E+02 -.170E+02   -.180E-01 -.649E-01 -.814E-01
   0.211E+03 0.671E+02 -.172E+03   -.249E+03 -.719E+02 0.154E+03   0.371E+02 0.470E+01 0.182E+02   0.393E-02 0.385E-01 -.937E-01
   0.211E+03 -.671E+02 -.172E+03   -.249E+03 0.719E+02 0.154E+03   0.371E+02 -.470E+01 0.182E+02   0.393E-02 -.385E-01 -.937E-01
   -.267E+02 -.138E+03 -.636E+03   0.303E+02 0.160E+03 0.660E+03   -.341E+01 -.222E+02 -.233E+02   0.124E-03 0.337E-01 -.545E-01
   -.267E+02 0.138E+03 -.636E+03   0.303E+02 -.160E+03 0.660E+03   -.341E+01 0.222E+02 -.233E+02   0.124E-03 -.337E-01 -.545E-01
   -.115E+03 0.209E+03 -.512E+03   0.132E+03 -.245E+03 0.517E+03   -.165E+02 0.356E+02 -.488E+01   0.505E-01 0.706E-01 -.191E+00
   -.115E+03 -.209E+03 -.512E+03   0.132E+03 0.245E+03 0.517E+03   -.165E+02 -.356E+02 -.488E+01   0.505E-01 -.706E-01 -.191E+00
   0.257E+03 0.136E+02 -.174E+03   -.298E+03 -.176E+02 0.150E+03   0.413E+02 0.396E+01 0.240E+02   0.102E-02 0.724E-01 -.136E+00
   0.257E+03 -.136E+02 -.174E+03   -.298E+03 0.176E+02 0.150E+03   0.413E+02 -.396E+01 0.240E+02   0.102E-02 -.724E-01 -.136E+00
   -.171E+03 -.516E+02 0.707E+02   0.201E+03 0.622E+02 -.112E+03   -.300E+02 -.108E+02 0.410E+02   -.127E-02 0.403E-01 -.981E-01
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 -----------------------------------------------------------------------------------------------
   0.216E+02 0.168E-10 -.215E+03   -.242E-12 0.281E-12 0.726E-11   -.218E+02 0.000E+00 0.223E+03   0.188E+00 -.362E-11 -.770E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44645      8.02780      1.55587        -0.148396      0.000000      0.045644
      4.36579      8.02780      5.44510         0.032010      0.000000      0.017481
      5.27035     13.11925      4.22102         0.119262     -0.101670     -0.127052
      5.27035      2.93635      4.22102         0.119262      0.101670     -0.127052
      1.34685      0.00000      5.14922        -0.244272      0.000000     -0.295534
      2.34617      0.00000      0.00859         0.029825      0.000000     -0.047384
      2.90614      5.56925      1.17954         0.035716      0.047295     -0.022384
      2.90614     10.48635      1.17954         0.035716     -0.047295     -0.022384
      9.51646     11.94374      2.85934        -0.074947     -0.111300      0.010400
      9.51646      4.11186      2.85934        -0.074947      0.111300      0.010400
      1.26905     11.92399      8.57071        -0.000348     -0.026879     -0.141228
      1.26905      4.13161      8.57071        -0.000348      0.026879     -0.141228
      7.61471      0.00000      8.89380         0.441414      0.000000      0.545904
      3.18763      8.02780      9.14730        -0.034777      0.000000     -0.082237
      5.40874     12.64209      8.00635         0.050448      0.043390     -0.037740
      5.40874      3.41351      8.00635         0.050448     -0.043390     -0.037740
      8.46638     13.31014      7.25629         0.382279      0.087913     -0.172574
      8.46638      2.74546      7.25629         0.382279     -0.087913     -0.172574
      3.50753     10.77716      7.57314        -0.489768     -0.055170      0.158648
      3.50753      5.27844      7.57314        -0.489768      0.055170      0.158648
      9.28917      5.50266      0.57146         0.156947      0.019190      0.277351
      9.28917     10.55294      0.57146         0.156947     -0.019190      0.277351
      4.64054      2.77057      0.99202        -0.377830      0.241512     -0.028563
      4.64054     13.28503      0.99202        -0.377830     -0.241512     -0.028563
      1.13642      8.02780      5.45257         0.043673      0.000000     -0.096726
      8.32348      8.02780      9.99157        -0.141207      0.000000     -0.050689
      3.65991     14.21617      6.95787         0.062289      0.178804      0.027376
      3.65991      1.83943      6.95787         0.062289     -0.178804      0.027376
      7.08378      0.00000      4.76780        -0.100942      0.000000     -0.160750
     -0.06884      0.00000      2.29425        -0.116087      0.000000     -0.265307
      5.46493      6.00528      3.59010         0.050796      0.037610     -0.023920
      5.46493     10.05032      3.59010         0.050796     -0.037610     -0.023920
      3.47389     11.65343      8.81927        -0.007200     -0.118208      0.070809
      3.47389      4.40217      8.81927        -0.007200      0.118208      0.070809
      8.96663     12.08576      7.99408        -0.128379      0.185711      0.025936
      8.96663      3.96984      7.99408        -0.128379     -0.185711      0.025936
      7.03850     13.10481      6.91067        -0.300897     -0.068737      0.025827
      7.03850      2.95079      6.91067        -0.300897      0.068737      0.025827
      8.51694     14.45786      8.27548         0.149122     -0.119544      0.101819
      8.51694      1.59774      8.27548         0.149122      0.119544      0.101819
      3.91532      9.39212      7.96448        -0.029728      0.145232      0.004149
      3.91532      6.66348      7.96448        -0.029728     -0.145232      0.004149
      2.12184     10.81923      7.03478         0.246830      0.018761      0.097570
      2.12184      5.23637      7.03478         0.246830     -0.018761      0.097570
      9.33495     13.65322      6.14630        -0.245320     -0.100241      0.147630
      9.33495      2.40238      6.14630        -0.245320      0.100241      0.147630
      4.53760     11.29102      6.66627         0.225037      0.130519     -0.155304
      4.53760      4.76458      6.66627         0.225037     -0.130519     -0.155304
      1.33111      8.02780      8.44592        -0.117935      0.000000      0.246658
      8.29077     10.95569      4.35492        -0.006597     -0.083734      0.001424
      8.29077      5.09991      4.35492        -0.006597      0.083734      0.001424
      1.45772     13.92456      9.03962        -0.040802     -0.035827     -0.031359
      1.45772      2.13104      9.03962        -0.040802      0.035827     -0.031359
      6.32530     10.90700      9.06664        -0.105492      0.078272     -0.037806
      6.32530      5.14860      9.06664        -0.105492     -0.078272     -0.037806
      1.56161     11.02501      4.03128        -0.053154      0.000373     -0.053273
      1.56161      5.03059      4.03128        -0.053154     -0.000373     -0.053273
      2.93909      8.02780      2.45925         0.167044      0.000000     -0.040408
      5.01522      4.06849      0.40195        -0.002242     -0.239538      0.064153
      5.01522     11.98711      0.40195        -0.002242      0.239538      0.064153
      9.54455      4.02493      0.78279        -0.002574     -0.172533      0.092783
      9.54455     12.03067      0.78279        -0.002574      0.172533      0.092783
      0.69621      6.06446     -0.32669         0.139038      0.133633     -0.132272
      0.69621      9.99114     -0.32669         0.139038     -0.133633     -0.132272
      7.91508      5.77670      0.14361         0.020016      0.058351      0.002840
      7.91508     10.27890      0.14361         0.020016     -0.058351      0.002840
      4.10381      1.84308     -0.01923        -0.007117     -0.035846      0.050299
      4.10381     14.21252     -0.01923        -0.007117      0.035846      0.050299
      5.77504      2.14482      1.74066         0.176270      0.010772     -0.015496
      5.77504     13.91078      1.74066         0.176270     -0.010772     -0.015496
      9.50553      6.05094      2.01764        -0.118905     -0.037511     -0.295522
      9.50553     10.00466      2.01764        -0.118905      0.037511     -0.295522
      3.55516      3.03435      2.05828         0.123076     -0.045686      0.126896
      3.55516     13.02125      2.05828         0.123076      0.045686      0.126896
      4.88119      8.02780     10.44075        -0.076381      0.000000      0.079153
      6.17059      0.00000     10.38546         0.088921      0.000000     -0.161693
     -0.58821      0.00000     10.49244         0.695560      0.000000      0.457202
      1.27008      2.51620      3.02524        -0.132902      0.150745      0.213290
      1.27008     13.53940      3.02524        -0.132902     -0.150745      0.213290
      5.69000     13.47224      9.83733        -0.038761      0.181263     -0.053813
      5.69000      2.58336      9.83733        -0.038761     -0.181263     -0.053813
      0.75418     10.57843     10.01336        -0.062884     -0.135455      0.058287
      0.75418      5.47717     10.01336        -0.062884      0.135455      0.058287
      8.00676      2.68580      2.90334         0.211241     -0.255809      0.035960
      8.00676     13.36980      2.90334         0.211241      0.255809      0.035960
      5.90753      0.00000      7.92697        -0.110556      0.000000      0.030702
      1.22120      8.02780      7.43270        -0.003785      0.000000     -0.234507
      0.42237      8.02780      8.86176         0.264881      0.000000     -0.184837
      7.34242     10.79119      4.07378         0.026787      0.016091      0.005296
      7.34242      5.26441      4.07378         0.026787     -0.016091      0.005296
      8.67077     10.06193      4.24974         0.076167     -0.033612      0.093319
      8.67077      5.99367      4.24974         0.076167      0.033612      0.093319
      2.16251     14.26396      8.41490         0.055855     -0.079395      0.020145
      2.16251      1.79164      8.41490         0.055855      0.079395      0.020145
      0.58501     14.33993      8.77643         0.017930     -0.126300      0.012483
      0.58501      1.71567      8.77643         0.017930      0.126300      0.012483
      7.26745     10.72833      8.88492         0.104952      0.104965     -0.135366
      7.26745      5.32727      8.88492         0.104952     -0.104965     -0.135366
      5.86966     10.04299      9.01200         0.016754      0.167927     -0.068841
      5.86966      6.01261      9.01200         0.016754     -0.167927     -0.068841
      1.41332     10.15484      4.46678        -0.016012     -0.030453     -0.032084
      1.41332      5.90076      4.46678        -0.016012      0.030453     -0.032084
      1.97862     11.58296      4.70793        -0.039138      0.020540      0.033454
      1.97862      4.47264      4.70793        -0.039138     -0.020540      0.033454
      2.26606      8.02780      3.16539        -0.062796      0.000000      0.033771
      3.82128      8.02780      2.88536        -0.112685      0.000000     -0.137641
      4.68277      8.02780     11.39881         0.025299      0.000000      0.012509
      5.87412      8.02780     10.35959         0.013135      0.000000     -0.110346
      5.43183      0.00000      8.80183        -0.175806      0.000000     -0.099327
     -0.85878      0.00000     11.42987        -0.048722      0.000000     -0.260242
      5.53599      0.00000     11.11060         0.055020      0.000000      0.306235
      0.39921      0.00000     10.48274        -0.664895      0.000000     -0.075667
      2.15563      2.67415      2.55079         0.357344      0.170222     -0.082891
      2.15563     13.38145      2.55079         0.357344     -0.170222     -0.082891
      0.86854      1.76243      2.52972        -0.040081     -0.134302      0.147080
      0.86854     14.29317      2.52972        -0.040081      0.134302      0.147080
      5.86015     12.86024     10.56892         0.064821     -0.112609     -0.023130
      5.86015      3.19536     10.56892         0.064821      0.112609     -0.023130
      5.90306     14.41027     10.12940        -0.000598      0.083595     -0.070547
      5.90306      1.64533     10.12940        -0.000598     -0.083595     -0.070547
      0.07470      9.86043      9.87248         0.016882      0.202868      0.084003
      0.07470      6.19517      9.87248         0.016882     -0.202868      0.084003
      1.40486     10.17031     10.62081         0.038940      0.060518      0.018294
      1.40486      5.88529     10.62081         0.038940     -0.060518      0.018294
      8.41456      1.79900      2.72184        -0.224857      0.220406      0.100466
      8.41456     14.25660      2.72184        -0.224857     -0.220406      0.100466
      7.22961      2.68420      2.26150        -0.146353     -0.003931     -0.127144
      7.22961     13.37140      2.26150        -0.146353      0.003931     -0.127144
      6.73460      0.00000      5.99726         0.105797      0.000000      0.113331
      5.21674      0.00000      7.23571        -0.267162      0.000000     -0.064648
 -----------------------------------------------------------------------------------
    total drift:                               -0.003836      0.000000     -0.012602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.2465464563 eV

  energy  without entropy=     -669.1998079816  energy(sigma->0) =     -669.22317722
 
 d Force = 0.1473323E-01[ 0.597E-03, 0.289E-01]  d Energy = 0.1509186E-01-0.359E-03
 d Force =-0.1065081E+02[-0.106E+02,-0.107E+02]  d Ewald  =-0.1065082E+02 0.118E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2615041E-01  (-0.3368253E+01)
 number of electron     560.0000018 magnetization 
 augmentation part       34.6651350 magnetization 

  free energy =  -0.661058932195E+03  energy without entropy=  -0.661016729106E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1351770E+00  (-0.1563035E+00)
 number of electron     560.0000019 magnetization 
 augmentation part       34.5151177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3666
  0.3666

  free energy =  -0.661194109178E+03  energy without entropy=  -0.661144613257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1910895E-01  (-0.1925961E+00)
 number of electron     560.0000018 magnetization 
 augmentation part       34.6866172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5246
  0.8437  0.2055

  free energy =  -0.661175000232E+03  energy without entropy=  -0.661135515643E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3044950E-01  (-0.4843123E-02)
 number of electron     560.0000018 magnetization 
 augmentation part       34.7102066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4979
  0.7962  0.4459  0.2517

  free energy =  -0.661144550730E+03  energy without entropy=  -0.661114281883E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.7132201E-02  (-0.2630438E-01)
 number of electron     560.0000018 magnetization 
 augmentation part       34.5641977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6612
  1.1542  1.1542  0.2313  0.1052

  free energy =  -0.661151682931E+03  energy without entropy=  -0.661106718308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2101131E-02  (-0.5271651E-01)
 number of electron     560.0000019 magnetization 
 augmentation part       34.5617040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7454
  1.8432  1.0165  0.5078  0.2569  0.1024

  free energy =  -0.661149581801E+03  energy without entropy=  -0.661108158896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1976398E-01  (-0.2689514E-01)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6645624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.1718  0.8970  0.8970  0.4596  0.2606  0.1029

  free energy =  -0.661129817820E+03  energy without entropy=  -0.661089455324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1081891E-02  (-0.5279400E-03)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6300125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8651
  2.3124  1.0748  1.0748  0.8103  0.4183  0.2621  0.1029

  free energy =  -0.661128735929E+03  energy without entropy=  -0.661083312868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.5577153E-04  (-0.2737660E-04)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6300125 magnetization 

  free energy =  -0.661128791701E+03  energy without entropy=  -0.661083049610E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4130       2 -39.0892       3 -38.5481       4 -38.5481       5 -39.8987
       6 -38.0325       7 -37.2272       8 -37.2272       9 -41.7041      10 -41.7041
      11 -44.7328      12 -44.7328      13 -44.4944      14 -44.9523      15 -44.5753
      16 -44.5753      17 -99.5453      18 -99.5453      19-100.1007      20-100.1007
      21 -96.0465      22 -96.0465      23 -96.1108      24 -96.1108      25 -96.9109
      26 -98.3224      27 -98.1230      28 -98.1230      29 -99.0274      30 -96.5896
      31 -95.8378      32 -95.8378      33 -79.6718      34 -79.6718      35 -79.2210
      36 -79.2210      37 -79.3093      38 -79.3093      39 -79.4434      40 -79.4434
      41 -79.9802      42 -79.9802      43 -79.6437      44 -79.6437      45 -78.6653
      46 -78.6653      47 -79.5749      48 -79.5749      49 -79.8173      50 -77.9636
      51 -77.9636      52 -80.3134      53 -80.3134      54 -80.4534      55 -80.4534
      56 -78.5291      57 -78.5291      58 -77.8305      59 -75.5612      60 -75.5612
      61 -75.8686      62 -75.8686      63 -75.6520      64 -75.6520      65 -75.6720
      66 -75.6720      67 -75.7273      68 -75.7273      69 -75.9300      70 -75.9300
      71 -75.8877      72 -75.8877      73 -75.9907      74 -75.9907      75 -81.3236
      76 -79.2108      77 -81.2754      78 -77.5965      79 -77.5965      80 -80.5626
      81 -80.5626      82 -80.9704      83 -80.9704      84 -77.4457      85 -77.4457
      86 -80.3566      87 -42.3774      88 -43.2034      89 -41.1178      90 -41.1178
      91 -41.9306      92 -41.9306      93 -43.4942      94 -43.4942      95 -43.5688
      96 -43.5688      97 -44.0187      98 -44.0187      99 -44.1854     100 -44.1854
     101 -42.0111     102 -42.0111     103 -42.5041     104 -42.5041     105 -41.7267
     106 -41.7768     107 -44.9579     108 -44.4653     109 -43.8289     110 -45.0776
     111 -44.0250     112 -44.9984     113 -40.2992     114 -40.2992     115 -41.3245
     116 -41.3245     117 -44.5458     118 -44.5458     119 -43.5730     120 -43.5730
     121 -44.0871     122 -44.0871     123 -44.7124     124 -44.7124     125 -41.1388
     126 -41.1388     127 -40.2931     128 -40.2931     129 -42.7413     130 -43.8851
 
 
 
 E-fermi :  -1.9481     XC(G=0):  -4.2044     alpha+bet : -3.1975

 Fermi energy:        -1.9480777390

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5828      2.00000
      2     -31.8224      2.00000
      3     -31.2704      2.00000
      4     -31.2704      2.00000
      5     -30.7471      2.00000
      6     -30.1298      2.00000
      7     -29.9556      2.00000
      8     -29.9546      2.00000
      9     -28.6375      2.00000
     10     -28.6285      2.00000
     11     -27.8713      2.00000
     12     -27.8664      2.00000
     13     -25.9037      2.00000
     14     -25.8157      2.00000
     15     -25.5517      2.00000
     16     -25.5420      2.00000
     17     -25.3087      2.00000
     18     -25.2120      2.00000
     19     -25.1001      2.00000
     20     -25.0340      2.00000
     21     -25.0056      2.00000
     22     -24.8977      2.00000
     23     -24.8936      2.00000
     24     -24.6345      2.00000
     25     -24.5971      2.00000
     26     -24.5052      2.00000
     27     -24.4814      2.00000
     28     -24.4802      2.00000
     29     -24.4439      2.00000
     30     -24.4432      2.00000
     31     -24.4426      2.00000
     32     -24.2320      2.00000
     33     -24.0583      2.00000
     34     -24.0565      2.00000
     35     -23.8672      2.00000
     36     -23.8652      2.00000
     37     -23.6664      2.00000
     38     -23.6417      2.00000
     39     -23.5951      2.00000
     40     -23.5848      2.00000
     41     -23.2164      2.00000
     42     -23.2149      2.00000
     43     -23.1934      2.00000
     44     -22.6563      2.00000
     45     -22.6559      2.00000
     46     -22.5314      2.00000
     47     -22.2924      2.00000
     48     -22.2802      2.00000
     49     -22.0435      2.00000
     50     -22.0411      2.00000
     51     -20.4672      2.00000
     52     -20.4668      2.00000
     53     -20.3849      2.00000
     54     -20.3835      2.00000
     55     -20.3813      2.00000
     56     -20.3809      2.00000
     57     -20.2772      2.00000
     58     -20.2756      2.00000
     59     -20.1318      2.00000
     60     -20.1312      2.00000
     61     -19.9771      2.00000
     62     -19.9729      2.00000
     63     -19.1668      2.00000
     64     -17.8017      2.00000
     65     -17.7830      2.00000
     66     -17.6880      2.00000
     67     -16.4563      2.00000
     68     -16.3491      2.00000
     69     -16.0976      2.00000
     70     -16.0165      2.00000
     71     -15.9426      2.00000
     72     -15.6891      2.00000
     73     -15.6414      2.00000
     74     -15.3768      2.00000
     75     -15.1097      2.00000
     76     -15.1057      2.00000
     77     -14.8048      2.00000
     78     -14.8022      2.00000
     79     -14.7539      2.00000
     80     -14.7516      2.00000
     81     -14.7019      2.00000
     82     -14.7003      2.00000
     83     -14.3327      2.00000
     84     -14.3019      2.00000
     85     -14.2194      2.00000
     86     -14.2011      2.00000
     87     -14.0474      2.00000
     88     -13.9982      2.00000
     89     -13.8390      2.00000
     90     -13.7713      2.00000
     91     -13.6794      2.00000
     92     -13.6726      2.00000
     93     -13.6435      2.00000
     94     -13.5882      2.00000
     95     -13.5664      2.00000
     96     -13.5441      2.00000
     97     -13.5385      2.00000
     98     -13.4787      2.00000
     99     -13.4607      2.00000
    100     -13.3966      2.00000
    101     -13.3943      2.00000
    102     -13.3936      2.00000
    103     -13.2574      2.00000
    104     -13.2300      2.00000
    105     -12.9859      2.00000
    106     -12.9487      2.00000
    107     -12.9202      2.00000
    108     -12.7881      2.00000
    109     -12.7861      2.00000
    110     -12.2578      2.00000
    111     -12.0350      2.00000
    112     -11.8942      2.00000
    113     -11.6836      2.00000
    114     -11.6283      2.00000
    115     -11.6060      2.00000
    116     -11.4699      2.00000
    117     -11.3945      2.00000
    118     -11.3767      2.00000
    119     -11.2975      2.00000
    120     -11.2783      2.00000
    121     -11.1624      2.00000
    122     -11.0769      2.00000
    123     -10.9361      2.00000
    124     -10.8640      2.00000
    125     -10.8485      2.00000
    126     -10.8155      2.00000
    127     -10.6188      2.00000
    128     -10.6063      2.00000
    129     -10.5373      2.00000
    130     -10.4796      2.00000
    131     -10.4705      2.00000
    132     -10.4081      2.00000
    133     -10.3617      2.00000
    134     -10.3533      2.00000
    135     -10.2676      2.00000
    136     -10.2329      2.00000
    137     -10.2311      2.00000
    138      -9.8943      2.00000
    139      -9.8798      2.00000
    140      -9.8698      2.00000
    141      -9.7972      2.00000
    142      -9.7578      2.00000
    143      -9.6910      2.00000
    144      -9.6839      2.00000
    145      -9.6253      2.00000
    146      -9.5621      2.00000
    147      -9.5618      2.00000
    148      -9.4976      2.00000
    149      -9.3204      2.00000
    150      -9.1279      2.00000
    151      -9.1262      2.00000
    152      -8.7567      2.00000
    153      -8.7181      2.00000
    154      -8.5303      2.00000
    155      -8.5078      2.00000
    156      -8.4053      2.00000
    157      -8.3824      2.00000
    158      -8.3413      2.00000
    159      -8.2696      2.00000
    160      -8.1839      2.00000
    161      -8.1790      2.00000
    162      -8.0966      2.00000
    163      -8.0735      2.00000
    164      -8.0503      2.00000
    165      -7.9764      2.00000
    166      -7.9626      2.00000
    167      -7.9386      2.00000
    168      -7.9322      2.00000
    169      -7.8663      2.00000
    170      -7.8189      2.00000
    171      -7.8156      2.00000
    172      -7.7973      2.00000
    173      -7.7566      2.00000
    174      -7.7161      2.00000
    175      -7.6708      2.00000
    176      -7.6483      2.00000
    177      -7.5935      2.00000
    178      -7.5768      2.00000
    179      -7.5256      2.00000
    180      -7.4948      2.00000
    181      -7.4729      2.00000
    182      -7.3811      2.00000
    183      -7.3633      2.00000
    184      -7.3139      2.00000
    185      -7.3129      2.00000
    186      -7.2948      2.00000
    187      -7.2776      2.00000
    188      -7.2397      2.00000
    189      -7.1903      2.00000
    190      -7.1663      2.00000
    191      -7.1593      2.00000
    192      -7.1426      2.00000
    193      -7.1332      2.00000
    194      -7.0999      2.00000
    195      -7.0952      2.00000
    196      -7.0399      2.00000
    197      -6.8923      2.00000
    198      -6.8477      2.00000
    199      -6.7473      2.00000
    200      -6.7005      2.00000
    201      -6.6472      2.00000
    202      -6.5959      2.00000
    203      -6.5613      2.00000
    204      -6.5422      2.00000
    205      -6.5331      2.00000
    206      -6.4146      2.00000
    207      -6.4044      2.00000
    208      -6.3239      2.00000
    209      -6.2720      2.00000
    210      -6.2656      2.00000
    211      -6.2484      2.00000
    212      -6.1179      2.00000
    213      -6.1070      2.00000
    214      -6.0479      2.00000
    215      -6.0089      2.00000
    216      -5.9583      2.00000
    217      -5.9154      2.00000
    218      -5.8619      2.00000
    219      -5.8321      2.00000
    220      -5.8002      2.00000
    221      -5.7579      2.00000
    222      -5.7450      2.00000
    223      -5.5738      2.00000
    224      -5.5622      2.00000
    225      -5.5424      2.00000
    226      -5.5373      2.00000
    227      -5.4115      2.00000
    228      -5.3789      2.00000
    229      -5.3580      2.00000
    230      -5.2937      2.00000
    231      -5.2421      2.00000
    232      -5.1380      2.00000
    233      -5.1011      2.00000
    234      -4.8610      2.00000
    235      -4.8232      2.00000
    236      -4.7969      2.00000
    237      -4.7618      2.00000
    238      -4.6971      2.00000
    239      -4.6810      2.00000
    240      -4.5707      2.00000
    241      -4.5452      2.00000
    242      -4.4915      2.00000
    243      -4.4615      2.00000
    244      -4.4223      2.00000
    245      -4.3863      2.00000
    246      -4.3298      2.00000
    247      -4.3238      2.00000
    248      -4.2486      2.00000
    249      -4.2062      2.00000
    250      -4.1698      2.00000
    251      -4.1600      2.00000
    252      -4.1453      2.00000
    253      -4.0449      2.00000
    254      -4.0343      2.00000
    255      -4.0295      2.00000
    256      -3.9535      2.00000
    257      -3.9406      2.00000
    258      -3.9135      2.00000
    259      -3.8660      2.00000
    260      -3.8643      2.00000
    261      -3.8530      2.00000
    262      -3.7883      2.00000
    263      -3.7062      2.00000
    264      -3.6411      2.00000
    265      -3.6282      2.00000
    266      -3.5227      2.00000
    267      -3.4857      2.00000
    268      -3.4084      2.00000
    269      -2.4516      2.00000
    270      -2.4029      2.00000
    271      -2.3355      2.00000
    272      -2.3115      2.00000
    273      -2.2103      2.00000
    274      -2.1862      2.00000
    275      -2.1211      2.00000
    276      -2.1108      2.00000
    277      -2.0565      1.99784
    278      -2.0233      1.96673
    279      -2.0056      1.89648
    280      -1.9691      1.44725
    281      -1.9611      1.28840
    282      -0.8666      0.00000
    283      -0.2432      0.00000
    284       0.1040      0.00000
    285       0.3524      0.00000
    286       0.5231      0.00000
    287       0.6123      0.00000
    288       0.7183      0.00000
    289       0.8888      0.00000
    290       1.1921      0.00000
    291       1.2147      0.00000
    292       1.4492      0.00000
    293       1.5476      0.00000
    294       1.5485      0.00000
    295       1.7517      0.00000
    296       1.9144      0.00000
    297       1.9339      0.00000
    298       1.9625      0.00000
    299       2.0314      0.00000
    300       2.1252      0.00000
    301       2.2472      0.00000
    302       2.2642      0.00000
    303       2.3238      0.00000
    304       2.3239      0.00000
    305       2.5358      0.00000
    306       2.5479      0.00000
    307       2.5502      0.00000
    308       2.5937      0.00000
    309       2.6443      0.00000
    310       2.7063      0.00000
    311       2.7278      0.00000
    312       2.7720      0.00000
    313       2.8458      0.00000
    314       2.8927      0.00000
    315       2.9382      0.00000
    316       3.0074      0.00000
    317       3.0770      0.00000
    318       3.0970      0.00000
    319       3.1433      0.00000
    320       3.1596      0.00000
    321       3.1944      0.00000
    322       3.1972      0.00000
    323       3.2827      0.00000
    324       3.3238      0.00000
    325       3.3435      0.00000
    326       3.3896      0.00000
    327       3.4252      0.00000
    328       3.5131      0.00000
    329       3.5383      0.00000
    330       3.5993      0.00000
    331       3.6171      0.00000
    332       3.6197      0.00000
    333       3.6440      0.00000
    334       3.6928      0.00000
    335       3.7022      0.00000
    336       3.7460      0.00000
    337       3.7615      0.00000
    338       3.8098      0.00000
    339       3.8315      0.00000
    340       3.8605      0.00000
    341       3.8942      0.00000
    342       3.9308      0.00000
    343       3.9478      0.00000
    344       3.9702      0.00000
    345       3.9845      0.00000
    346       4.0307      0.00000
    347       4.0456      0.00000
    348       4.1137      0.00000
    349       4.1393      0.00000
    350       4.1534      0.00000
    351       4.2251      0.00000
    352       4.2894      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5828      2.00000
      2     -31.8224      2.00000
      3     -31.2704      2.00000
      4     -31.2704      2.00000
      5     -30.7471      2.00000
      6     -30.1298      2.00000
      7     -29.9557      2.00000
      8     -29.9546      2.00000
      9     -28.6374      2.00000
     10     -28.6285      2.00000
     11     -27.8714      2.00000
     12     -27.8665      2.00000
     13     -25.9037      2.00000
     14     -25.8157      2.00000
     15     -25.5517      2.00000
     16     -25.5420      2.00000
     17     -25.3087      2.00000
     18     -25.2120      2.00000
     19     -25.1000      2.00000
     20     -25.0338      2.00000
     21     -25.0055      2.00000
     22     -24.8980      2.00000
     23     -24.8939      2.00000
     24     -24.6342      2.00000
     25     -24.5968      2.00000
     26     -24.5049      2.00000
     27     -24.4816      2.00000
     28     -24.4803      2.00000
     29     -24.4436      2.00000
     30     -24.4429      2.00000
     31     -24.4423      2.00000
     32     -24.2320      2.00000
     33     -24.0586      2.00000
     34     -24.0567      2.00000
     35     -23.8672      2.00000
     36     -23.8652      2.00000
     37     -23.6665      2.00000
     38     -23.6418      2.00000
     39     -23.5952      2.00000
     40     -23.5848      2.00000
     41     -23.2164      2.00000
     42     -23.2150      2.00000
     43     -23.1934      2.00000
     44     -22.6563      2.00000
     45     -22.6560      2.00000
     46     -22.5314      2.00000
     47     -22.3060      2.00000
     48     -22.2939      2.00000
     49     -22.0271      2.00000
     50     -22.0248      2.00000
     51     -20.4672      2.00000
     52     -20.4668      2.00000
     53     -20.3843      2.00000
     54     -20.3828      2.00000
     55     -20.3796      2.00000
     56     -20.3793      2.00000
     57     -20.2790      2.00000
     58     -20.2772      2.00000
     59     -20.1363      2.00000
     60     -20.1355      2.00000
     61     -19.9771      2.00000
     62     -19.9729      2.00000
     63     -19.1668      2.00000
     64     -17.8015      2.00000
     65     -17.7835      2.00000
     66     -17.6884      2.00000
     67     -16.4561      2.00000
     68     -16.3485      2.00000
     69     -16.0974      2.00000
     70     -16.0168      2.00000
     71     -15.9425      2.00000
     72     -15.6895      2.00000
     73     -15.6412      2.00000
     74     -15.3771      2.00000
     75     -15.1088      2.00000
     76     -15.1057      2.00000
     77     -14.8047      2.00000
     78     -14.8024      2.00000
     79     -14.7524      2.00000
     80     -14.7503      2.00000
     81     -14.7019      2.00000
     82     -14.7002      2.00000
     83     -14.3327      2.00000
     84     -14.2940      2.00000
     85     -14.2194      2.00000
     86     -14.2014      2.00000
     87     -14.0522      2.00000
     88     -13.9700      2.00000
     89     -13.8616      2.00000
     90     -13.7720      2.00000
     91     -13.6861      2.00000
     92     -13.6732      2.00000
     93     -13.6437      2.00000
     94     -13.5840      2.00000
     95     -13.5653      2.00000
     96     -13.5436      2.00000
     97     -13.5386      2.00000
     98     -13.4796      2.00000
     99     -13.4606      2.00000
    100     -13.3965      2.00000
    101     -13.3944      2.00000
    102     -13.3938      2.00000
    103     -13.2614      2.00000
    104     -13.2291      2.00000
    105     -12.9804      2.00000
    106     -12.9272      2.00000
    107     -12.9093      2.00000
    108     -12.8161      2.00000
    109     -12.8037      2.00000
    110     -12.2613      2.00000
    111     -12.0259      2.00000
    112     -11.9116      2.00000
    113     -11.6862      2.00000
    114     -11.6551      2.00000
    115     -11.6232      2.00000
    116     -11.5398      2.00000
    117     -11.3750      2.00000
    118     -11.3620      2.00000
    119     -11.2499      2.00000
    120     -11.2120      2.00000
    121     -11.1139      2.00000
    122     -11.0601      2.00000
    123     -10.8558      2.00000
    124     -10.8191      2.00000
    125     -10.7923      2.00000
    126     -10.7425      2.00000
    127     -10.6547      2.00000
    128     -10.6341      2.00000
    129     -10.5161      2.00000
    130     -10.4699      2.00000
    131     -10.4584      2.00000
    132     -10.4027      2.00000
    133     -10.3770      2.00000
    134     -10.3741      2.00000
    135     -10.3169      2.00000
    136     -10.2702      2.00000
    137     -10.2339      2.00000
    138     -10.2209      2.00000
    139     -10.1357      2.00000
    140      -9.8923      2.00000
    141      -9.8741      2.00000
    142      -9.8705      2.00000
    143      -9.7020      2.00000
    144      -9.6846      2.00000
    145      -9.5953      2.00000
    146      -9.5494      2.00000
    147      -9.5070      2.00000
    148      -9.1149      2.00000
    149      -9.0961      2.00000
    150      -9.0786      2.00000
    151      -9.0785      2.00000
    152      -8.7951      2.00000
    153      -8.7684      2.00000
    154      -8.4821      2.00000
    155      -8.4065      2.00000
    156      -8.4004      2.00000
    157      -8.3931      2.00000
    158      -8.3925      2.00000
    159      -8.3251      2.00000
    160      -8.2308      2.00000
    161      -8.2162      2.00000
    162      -8.1782      2.00000
    163      -8.0733      2.00000
    164      -8.0637      2.00000
    165      -8.0215      2.00000
    166      -8.0186      2.00000
    167      -7.9283      2.00000
    168      -7.8677      2.00000
    169      -7.8392      2.00000
    170      -7.8357      2.00000
    171      -7.7725      2.00000
    172      -7.7262      2.00000
    173      -7.6938      2.00000
    174      -7.6919      2.00000
    175      -7.6520      2.00000
    176      -7.6407      2.00000
    177      -7.6175      2.00000
    178      -7.6059      2.00000
    179      -7.5885      2.00000
    180      -7.5433      2.00000
    181      -7.4117      2.00000
    182      -7.3706      2.00000
    183      -7.3635      2.00000
    184      -7.3265      2.00000
    185      -7.3143      2.00000
    186      -7.3041      2.00000
    187      -7.2829      2.00000
    188      -7.2368      2.00000
    189      -7.1874      2.00000
    190      -7.1662      2.00000
    191      -7.1531      2.00000
    192      -7.1482      2.00000
    193      -7.1397      2.00000
    194      -7.1103      2.00000
    195      -7.1058      2.00000
    196      -7.0444      2.00000
    197      -6.8793      2.00000
    198      -6.8470      2.00000
    199      -6.7552      2.00000
    200      -6.6921      2.00000
    201      -6.6393      2.00000
    202      -6.5940      2.00000
    203      -6.5557      2.00000
    204      -6.5452      2.00000
    205      -6.5368      2.00000
    206      -6.4079      2.00000
    207      -6.4071      2.00000
    208      -6.3528      2.00000
    209      -6.2891      2.00000
    210      -6.2841      2.00000
    211      -6.2332      2.00000
    212      -6.1174      2.00000
    213      -6.1065      2.00000
    214      -6.0567      2.00000
    215      -6.0106      2.00000
    216      -5.9594      2.00000
    217      -5.9251      2.00000
    218      -5.8480      2.00000
    219      -5.8210      2.00000
    220      -5.7979      2.00000
    221      -5.7548      2.00000
    222      -5.7334      2.00000
    223      -5.5761      2.00000
    224      -5.5709      2.00000
    225      -5.5295      2.00000
    226      -5.5236      2.00000
    227      -5.4011      2.00000
    228      -5.3667      2.00000
    229      -5.3511      2.00000
    230      -5.2936      2.00000
    231      -5.2457      2.00000
    232      -5.1305      2.00000
    233      -5.0942      2.00000
    234      -4.8843      2.00000
    235      -4.8401      2.00000
    236      -4.8209      2.00000
    237      -4.7919      2.00000
    238      -4.7446      2.00000
    239      -4.6971      2.00000
    240      -4.5704      2.00000
    241      -4.5317      2.00000
    242      -4.4674      2.00000
    243      -4.4580      2.00000
    244      -4.4034      2.00000
    245      -4.3663      2.00000
    246      -4.3265      2.00000
    247      -4.3025      2.00000
    248      -4.2511      2.00000
    249      -4.2160      2.00000
    250      -4.1720      2.00000
    251      -4.1571      2.00000
    252      -4.1565      2.00000
    253      -4.0555      2.00000
    254      -4.0225      2.00000
    255      -4.0201      2.00000
    256      -3.9464      2.00000
    257      -3.9448      2.00000
    258      -3.9112      2.00000
    259      -3.8905      2.00000
    260      -3.8843      2.00000
    261      -3.8635      2.00000
    262      -3.8066      2.00000
    263      -3.7050      2.00000
    264      -3.6571      2.00000
    265      -3.6496      2.00000
    266      -3.5192      2.00000
    267      -3.4843      2.00000
    268      -3.4143      2.00000
    269      -2.4520      2.00000
    270      -2.4025      2.00000
    271      -2.3354      2.00000
    272      -2.3125      2.00000
    273      -2.1863      2.00000
    274      -2.1657      2.00000
    275      -2.1259      2.00000
    276      -2.1131      2.00000
    277      -2.0647      1.99903
    278      -2.0293      1.97836
    279      -2.0087      1.91348
    280      -1.9726      1.51241
    281      -1.7979      0.00002
    282      -0.6435      0.00000
    283      -0.2858      0.00000
    284      -0.1706      0.00000
    285      -0.0809      0.00000
    286       0.3615      0.00000
    287       0.8132      0.00000
    288       0.9205      0.00000
    289       1.1513      0.00000
    290       1.2077      0.00000
    291       1.3099      0.00000
    292       1.4223      0.00000
    293       1.4970      0.00000
    294       1.5303      0.00000
    295       1.7859      0.00000
    296       1.7901      0.00000
    297       1.9847      0.00000
    298       2.0387      0.00000
    299       2.1204      0.00000
    300       2.2043      0.00000
    301       2.2722      0.00000
    302       2.2725      0.00000
    303       2.2872      0.00000
    304       2.4524      0.00000
    305       2.4931      0.00000
    306       2.5591      0.00000
    307       2.6168      0.00000
    308       2.6653      0.00000
    309       2.7084      0.00000
    310       2.7542      0.00000
    311       2.8259      0.00000
    312       2.8264      0.00000
    313       2.8600      0.00000
    314       2.9088      0.00000
    315       2.9315      0.00000
    316       3.0079      0.00000
    317       3.0119      0.00000
    318       3.0429      0.00000
    319       3.0754      0.00000
    320       3.1376      0.00000
    321       3.1686      0.00000
    322       3.1936      0.00000
    323       3.2122      0.00000
    324       3.2896      0.00000
    325       3.3599      0.00000
    326       3.3876      0.00000
    327       3.4200      0.00000
    328       3.4548      0.00000
    329       3.5017      0.00000
    330       3.5317      0.00000
    331       3.5655      0.00000
    332       3.6006      0.00000
    333       3.6231      0.00000
    334       3.6389      0.00000
    335       3.7089      0.00000
    336       3.7284      0.00000
    337       3.7309      0.00000
    338       3.7724      0.00000
    339       3.8035      0.00000
    340       3.8739      0.00000
    341       3.8843      0.00000
    342       3.8957      0.00000
    343       3.9202      0.00000
    344       3.9330      0.00000
    345       3.9731      0.00000
    346       3.9912      0.00000
    347       4.0296      0.00000
    348       4.0444      0.00000
    349       4.0648      0.00000
    350       4.1092      0.00000
    351       4.1475      0.00000
    352       4.1738      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.309   0.000  -0.003   0.002   0.000  -0.003   0.002
 -0.309  -1.856   0.000  -0.004   0.004   0.000  -0.004   0.004
  0.000   0.000 -17.281  -0.000  -0.000 -17.016  -0.000  -0.000
 -0.003  -0.004  -0.000 -17.298  -0.002  -0.000 -17.032  -0.002
  0.002   0.004  -0.000  -0.002 -17.298  -0.000  -0.002 -17.032
  0.000   0.000 -17.016  -0.000  -0.000 -16.748  -0.000  -0.000
 -0.003  -0.004  -0.000 -17.032  -0.002  -0.000 -16.763  -0.002
  0.002   0.004  -0.000  -0.002 -17.032  -0.000  -0.002 -16.764
 -0.000  -0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.004   0.000  -0.000  -0.004   0.000  -0.000
 -0.004  -0.001  -0.000  -0.005  -0.002  -0.000  -0.004  -0.002
 -0.002  -0.000  -0.000   0.003  -0.003  -0.000   0.003  -0.003
 -0.007  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.063   0.061   0.000   0.064  -0.062   0.000   0.000   0.003   0.001   0.005
 -0.006   0.206   0.000   0.142  -0.216   0.000  -0.106   0.176   0.000   0.000  -0.010  -0.008  -0.017
  0.000   0.000   4.048   0.000   0.000  -1.925   0.000   0.000  -0.072   0.082   0.000   0.000   0.000
 -0.063   0.142   0.000   2.726  -0.236   0.000  -0.803   0.206   0.000   0.000   0.016  -0.020  -0.051
  0.061  -0.216   0.000  -0.236   2.678   0.000   0.206  -0.754   0.000   0.000   0.033  -0.016  -0.006
  0.000   0.000  -1.925   0.000   0.000   1.817   0.000   0.000   0.060  -0.067   0.000   0.000   0.000
  0.064  -0.106   0.000  -0.803   0.206   0.000   0.888  -0.176   0.000   0.000  -0.007   0.014   0.045
 -0.062   0.176   0.000   0.206  -0.754   0.000  -0.176   0.840   0.000   0.000  -0.025   0.019  -0.001
  0.000   0.000  -0.072   0.000   0.000   0.060   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.082   0.000   0.000  -0.067   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.016   0.033   0.000  -0.007  -0.025   0.000   0.000   0.002  -0.001   0.000
  0.001  -0.008   0.000  -0.020  -0.016   0.000   0.014   0.019   0.000   0.000  -0.001   0.002   0.001
  0.005  -0.017   0.000  -0.051  -0.006   0.000   0.045  -0.001   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196360
  Edisp (eV):   -8.21207

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89365.74129 88442.10173************    -0.00000     0.00000   186.84137
  Hartree 98479.32712 98166.54411-86614.08782    -0.00000    -0.00000   163.42621
  E(xc)   -2500.89878 -2504.37667 -2505.72910    -0.00000     0.00000     0.08020
  Local  ************************178986.09717     0.00000     0.00000  -338.59622
  n-local  -660.77993  -677.79095  -684.97936     0.00000    -0.00000    -2.52512
  augment   149.68812   159.48192   162.47046     0.00000     0.00000    -2.08853
  Kinetic 10094.50770 10283.89018 10297.20073    -0.00000    -0.00000    -6.34009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.45743    -8.71779    -7.13450     0.00000     0.00000     0.10410
  -------------------------------------------------------------------------------------
  Total     -11.58393     2.51380    -4.77080     0.00000     0.00000     0.90191
  in kB      -5.03718     1.09311    -2.07455     0.00000     0.00000     0.39219
  external pressure =       -2.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.195E+03 -.566E-12 0.744E+03   -.194E+03 -.231E-13 -.746E+03   -.164E+01 0.000E+00 0.156E+01   -.746E-01 -.193E-11 0.157E-01
   -.149E+03 -.736E-11 -.175E+02   0.149E+03 0.215E-12 0.152E+02   -.818E+00 0.000E+00 0.245E+01   -.419E-02 -.236E-11 -.158E+00
   0.323E+02 -.614E+02 0.130E+03   -.321E+02 0.604E+02 -.134E+03   -.131E+00 0.879E+00 0.387E+01   -.870E-02 0.603E-01 -.231E+00
   0.323E+02 0.614E+02 0.130E+03   -.321E+02 -.604E+02 -.134E+03   -.131E+00 -.879E+00 0.387E+01   -.870E-02 -.603E-01 -.231E+00
   -.114E+03 -.510E-12 0.170E+02   0.112E+03 0.131E-12 -.190E+02   0.123E+01 0.000E+00 0.179E+01   0.187E-01 0.202E-11 -.125E+00
   0.164E+03 0.425E-12 0.114E+04   -.160E+03 0.702E-13 -.114E+04   -.390E+01 0.000E+00 -.488E+00   0.224E+00 0.174E-11 0.190E-01
   -.116E+03 -.122E+03 0.969E+03   0.116E+03 0.122E+03 -.970E+03   -.153E-01 0.806E+00 0.232E+00   0.174E+00 -.147E+00 -.379E-01
   -.116E+03 0.122E+03 0.969E+03   0.116E+03 -.122E+03 -.970E+03   -.153E-01 -.806E+00 0.232E+00   0.174E+00 0.147E+00 -.379E-01
   0.566E+01 -.157E+02 0.924E+02   -.617E+01 0.157E+02 -.941E+02   0.448E+00 -.880E-01 0.171E+01   -.692E-03 0.176E-01 -.660E-02
   0.566E+01 0.157E+02 0.924E+02   -.617E+01 -.157E+02 -.941E+02   0.448E+00 0.880E-01 0.171E+01   -.692E-03 -.176E-01 -.660E-02
   0.767E+01 -.190E+01 -.203E+03   -.874E+01 0.178E+01 0.203E+03   0.103E+01 0.934E-01 0.342E+00   -.414E-02 0.234E-01 -.224E-01
   0.767E+01 0.190E+01 -.203E+03   -.874E+01 -.178E+01 0.203E+03   0.103E+01 -.934E-01 0.342E+00   -.414E-02 -.234E-01 -.224E-01
   -.385E+01 0.392E-12 -.208E+03   0.457E+01 0.119E-11 0.207E+03   -.538E+00 0.000E+00 0.166E+01   0.764E-02 -.295E-13 -.130E-01
   0.119E+02 0.384E-12 -.270E+03   -.118E+02 0.450E-12 0.267E+03   -.198E-01 0.000E+00 0.320E+01   0.413E-02 -.235E-12 -.352E-01
   0.283E+01 -.164E+02 -.152E+03   -.224E+01 0.163E+02 0.152E+03   -.599E+00 0.599E-01 0.231E+00   0.607E-03 0.144E-01 -.254E-01
   0.283E+01 0.164E+02 -.152E+03   -.224E+01 -.163E+02 0.152E+03   -.599E+00 -.599E-01 0.231E+00   0.607E-03 -.144E-01 -.254E-01
   -.455E+00 0.447E+02 -.304E+03   0.368E+01 -.443E+02 0.298E+03   -.318E+01 -.523E+00 0.567E+01   0.109E-01 0.342E-01 -.703E-01
   -.455E+00 -.447E+02 -.304E+03   0.368E+01 0.443E+02 0.298E+03   -.318E+01 0.523E+00 0.567E+01   0.109E-01 -.342E-01 -.703E-01
   0.346E+01 0.205E+02 -.368E+03   -.369E+01 -.183E+02 0.366E+03   0.685E-01 -.213E+01 0.163E+01   -.326E-02 0.624E-01 -.110E+00
   0.346E+01 -.205E+02 -.368E+03   -.369E+01 0.183E+02 0.366E+03   0.685E-01 0.213E+01 0.163E+01   -.326E-02 -.624E-01 -.110E+00
   0.385E+02 0.136E+02 0.729E+03   -.393E+02 -.122E+02 -.734E+03   0.871E+00 -.147E+01 0.415E+01   -.116E-01 -.554E-01 0.634E-01
   0.385E+02 -.136E+02 0.729E+03   -.393E+02 0.122E+02 -.734E+03   0.871E+00 0.147E+01 0.415E+01   -.116E-01 0.554E-01 0.634E-01
   -.378E+02 0.470E+02 0.667E+03   0.390E+02 -.457E+02 -.671E+03   -.133E+01 -.126E+01 0.412E+01   0.518E-01 -.287E-01 -.173E+00
   -.378E+02 -.470E+02 0.667E+03   0.390E+02 0.457E+02 -.671E+03   -.133E+01 0.126E+01 0.412E+01   0.518E-01 0.287E-01 -.173E+00
   0.148E+03 0.661E-12 -.496E+02   -.149E+03 0.648E-13 0.493E+02   0.629E+00 0.000E+00 0.325E+00   -.690E-02 -.174E-11 -.111E+00
   0.573E+02 0.181E-11 -.821E+03   -.577E+02 0.364E-11 0.822E+03   0.316E+00 0.000E+00 -.727E+00   -.232E-01 -.450E-13 -.341E-01
   0.453E+02 -.101E+03 -.279E+03   -.457E+02 0.101E+03 0.279E+03   0.345E+00 -.160E+00 0.954E+00   0.439E-02 0.308E-01 -.912E-01
   0.453E+02 0.101E+03 -.279E+03   -.457E+02 -.101E+03 0.279E+03   0.345E+00 0.160E+00 0.954E+00   0.439E-02 -.308E-01 -.912E-01
   0.392E+02 -.567E-12 0.184E+03   -.376E+02 0.130E-12 -.189E+03   -.181E+01 0.000E+00 0.514E+01   -.143E-01 0.151E-11 -.135E+00
   0.454E+02 -.125E-11 0.629E+03   -.460E+02 0.355E-13 -.629E+03   0.527E+00 0.000E+00 0.392E+00   -.123E-01 0.188E-11 -.637E-01
   -.368E+02 -.742E+02 0.280E+03   0.363E+02 0.742E+02 -.281E+03   0.497E+00 0.127E+00 0.691E+00   -.130E-01 -.678E-01 -.111E+00
   -.368E+02 0.742E+02 0.280E+03   0.363E+02 -.742E+02 -.281E+03   0.497E+00 -.127E+00 0.691E+00   -.130E-01 0.678E-01 -.111E+00
   0.157E+02 -.137E+03 -.855E+03   -.143E+02 0.159E+03 0.891E+03   -.142E+01 -.223E+02 -.361E+02   -.648E-02 0.817E-01 -.848E-01
   0.157E+02 0.137E+03 -.855E+03   -.143E+02 -.159E+03 0.891E+03   -.142E+01 0.223E+02 -.361E+02   -.648E-02 -.817E-01 -.848E-01
   -.468E+02 0.278E+03 -.556E+03   0.517E+02 -.313E+03 0.573E+03   -.497E+01 0.354E+02 -.171E+02   -.460E-02 0.593E-01 -.697E-01
   -.468E+02 -.278E+03 -.556E+03   0.517E+02 0.313E+03 0.573E+03   -.497E+01 -.354E+02 -.171E+02   -.460E-02 -.593E-01 -.697E-01
   0.209E+03 0.671E+02 -.171E+03   -.246E+03 -.722E+02 0.153E+03   0.369E+02 0.510E+01 0.180E+02   0.167E-02 0.311E-01 -.816E-01
   0.209E+03 -.671E+02 -.171E+03   -.246E+03 0.722E+02 0.153E+03   0.369E+02 -.510E+01 0.180E+02   0.167E-02 -.311E-01 -.816E-01
   -.271E+02 -.137E+03 -.636E+03   0.304E+02 0.159E+03 0.660E+03   -.308E+01 -.221E+02 -.235E+02   0.159E-01 0.255E-01 -.448E-01
   -.271E+02 0.137E+03 -.636E+03   0.304E+02 -.159E+03 0.660E+03   -.308E+01 0.221E+02 -.235E+02   0.159E-01 -.255E-01 -.448E-01
   -.116E+03 0.211E+03 -.514E+03   0.133E+03 -.246E+03 0.519E+03   -.165E+02 0.356E+02 -.524E+01   0.199E-01 0.589E-01 -.148E+00
   -.116E+03 -.211E+03 -.514E+03   0.133E+03 0.246E+03 0.519E+03   -.165E+02 -.356E+02 -.524E+01   0.199E-01 -.589E-01 -.148E+00
   0.258E+03 0.134E+02 -.172E+03   -.299E+03 -.174E+02 0.148E+03   0.415E+02 0.398E+01 0.242E+02   -.240E-03 0.560E-01 -.109E+00
   0.258E+03 -.134E+02 -.172E+03   -.299E+03 0.174E+02 0.148E+03   0.415E+02 -.398E+01 0.242E+02   -.240E-03 -.560E-01 -.109E+00
   -.173E+03 -.523E+02 0.720E+02   0.203E+03 0.629E+02 -.113E+03   -.301E+02 -.106E+02 0.414E+02   0.188E-02 0.328E-01 -.733E-01
   -.173E+03 0.523E+02 0.720E+02   0.203E+03 -.629E+02 -.113E+03   -.301E+02 0.106E+02 0.414E+02   0.188E-02 -.328E-01 -.733E-01
   -.192E+03 -.417E+02 -.315E+02   0.224E+03 0.533E+02 -.442E+01   -.315E+02 -.116E+02 0.361E+02   0.310E-02 0.544E-01 -.111E+00
   -.192E+03 0.417E+02 -.315E+02   0.224E+03 -.533E+02 -.442E+01   -.315E+02 0.116E+02 0.361E+02   0.310E-02 -.544E-01 -.111E+00
   0.809E+02 0.255E-11 -.552E+03   -.575E+02 0.441E-12 0.563E+03   -.234E+02 0.000E+00 -.107E+02   -.766E-01 -.649E-12 -.180E+00
   0.280E+02 0.555E+02 0.429E+01   -.143E+02 -.204E+02 0.134E+02   -.137E+02 -.352E+02 -.177E+02   -.619E-02 0.334E-01 -.710E-01
   0.280E+02 -.555E+02 0.429E+01   -.143E+02 0.204E+02 0.134E+02   -.137E+02 0.352E+02 -.177E+02   -.619E-02 -.334E-01 -.710E-01
   -.922E+02 -.314E+02 -.748E+03   0.988E+02 0.144E+02 0.780E+03   -.664E+01 0.169E+02 -.316E+02   -.172E-01 0.425E-01 -.352E-01
   -.922E+02 0.314E+02 -.748E+03   0.988E+02 -.144E+02 0.780E+03   -.664E+01 -.169E+02 -.316E+02   -.172E-01 -.425E-01 -.352E-01
   -.690E+02 0.649E+02 -.686E+03   0.533E+02 -.305E+02 0.698E+03   0.156E+02 -.344E+02 -.120E+02   0.226E-01 0.809E-01 -.626E-01
   -.690E+02 -.649E+02 -.686E+03   0.533E+02 0.305E+02 0.698E+03   0.156E+02 0.344E+02 -.120E+02   0.226E-01 -.809E-01 -.626E-01
   -.205E+02 0.176E+02 0.151E+03   0.141E+02 -.104E+02 -.191E+03   0.631E+01 -.738E+01 0.403E+02   0.318E-01 0.491E-01 -.719E-01
   -.205E+02 -.176E+02 0.151E+03   0.141E+02 0.104E+02 -.191E+03   0.631E+01 0.738E+01 0.403E+02   0.318E-01 -.491E-01 -.719E-01
   -.405E+02 -.146E-11 0.472E+03   0.324E+02 -.212E-13 -.516E+03   0.811E+01 0.000E+00 0.435E+02   0.235E-01 -.149E-11 -.368E-01
   -.124E+03 -.234E+03 0.873E+03   0.140E+03 0.275E+03 -.894E+03   -.157E+02 -.413E+02 0.213E+02   -.409E-01 -.191E+00 0.347E-01
   -.124E+03 0.234E+03 0.873E+03   0.140E+03 -.275E+03 -.894E+03   -.157E+02 0.413E+02 0.213E+02   -.409E-01 0.191E+00 0.347E-01
   -.655E+01 0.322E+03 0.732E+03   0.129E+02 -.364E+03 -.736E+03   -.640E+01 0.422E+02 0.362E+01   0.136E-01 -.109E+00 0.376E-02
   -.655E+01 -.322E+03 0.732E+03   0.129E+02 0.364E+03 -.736E+03   -.640E+01 -.422E+02 0.362E+01   0.136E-01 0.109E+00 0.376E-02
   -.179E+03 -.115E+03 0.100E+04   0.211E+03 0.134E+03 -.103E+04   -.317E+02 -.195E+02 0.323E+02   0.760E-01 -.270E-01 -.158E-01
   -.179E+03 0.115E+03 0.100E+04   0.211E+03 -.134E+03 -.103E+04   -.317E+02 0.195E+02 0.323E+02   0.760E-01 0.270E-01 -.158E-01
   0.307E+03 -.231E+02 0.860E+03   -.353E+03 0.296E+02 -.876E+03   0.465E+02 -.628E+01 0.165E+02   -.114E+00 -.567E-01 0.828E-02
   0.307E+03 0.231E+02 0.860E+03   -.353E+03 -.296E+02 -.876E+03   0.465E+02 0.628E+01 0.165E+02   -.114E+00 0.567E-01 0.828E-02
   0.388E+02 0.167E+03 0.951E+03   -.530E+02 -.195E+03 -.985E+03   0.141E+02 0.281E+02 0.337E+02   0.668E-01 0.355E-01 0.795E-01
   0.388E+02 -.167E+03 0.951E+03   -.530E+02 0.195E+03 -.985E+03   0.141E+02 -.281E+02 0.337E+02   0.668E-01 -.355E-01 0.795E-01
   -.199E+03 0.207E+03 0.484E+03   0.229E+03 -.229E+03 -.467E+03   -.300E+02 0.226E+02 -.175E+02   -.115E+00 -.310E-02 -.134E+00
   -.199E+03 -.207E+03 0.484E+03   0.229E+03 0.229E+03 -.467E+03   -.300E+02 -.226E+02 -.175E+02   -.115E+00 0.310E-02 -.134E+00
   -.688E+01 -.147E+03 0.255E+03   0.129E+02 0.167E+03 -.224E+03   -.611E+01 -.194E+02 -.318E+02   0.675E-02 -.113E-01 0.283E-01
   -.688E+01 0.147E+03 0.255E+03   0.129E+02 -.167E+03 -.224E+03   -.611E+01 0.194E+02 -.318E+02   0.675E-02 0.113E-01 0.283E-01
   0.131E+03 0.210E+02 0.326E+03   -.153E+03 -.125E+02 -.302E+03   0.221E+02 -.850E+01 -.245E+02   0.143E+00 -.556E-01 -.167E+00
   0.131E+03 -.210E+02 0.326E+03   -.153E+03 0.125E+02 -.302E+03   0.221E+02 0.850E+01 -.245E+02   0.143E+00 0.556E-01 -.167E+00
   -.933E+01 -.109E-11 -.793E+03   -.121E+02 0.413E-11 0.765E+03   0.212E+02 0.000E+00 0.278E+02   0.127E+00 -.445E-12 -.324E-01
   0.401E+02 0.228E-11 -.858E+03   -.200E+02 0.121E-10 0.839E+03   -.202E+02 0.000E+00 0.197E+02   0.184E-01 -.424E-12 -.860E-02
   -.614E+02 -.187E-11 -.841E+03   0.388E+02 0.108E-11 0.811E+03   0.231E+02 0.000E+00 0.309E+02   0.109E-01 -.533E-12 -.126E-01
   -.411E+00 0.691E+02 0.259E+03   -.700E+01 -.536E+02 -.229E+03   0.735E+01 -.152E+02 -.299E+02   0.377E-01 -.383E-01 -.512E-01
   -.411E+00 -.691E+02 0.259E+03   -.700E+01 0.536E+02 -.229E+03   0.735E+01 0.152E+02 -.299E+02   0.377E-01 0.383E-01 -.512E-01
   0.646E+02 0.337E+02 -.774E+03   -.783E+02 -.373E+02 0.744E+03   0.137E+02 0.357E+01 0.299E+02   -.376E-03 0.416E-01 -.428E-01
   0.646E+02 -.337E+02 -.774E+03   -.783E+02 0.373E+02 0.744E+03   0.137E+02 -.357E+01 0.299E+02   -.376E-03 -.416E-01 -.428E-01
   0.425E+02 -.309E+02 -.803E+03   -.465E+02 0.639E+02 0.792E+03   0.406E+01 -.331E+02 0.113E+02   -.721E-01 0.117E+00 -.486E-01
   0.425E+02 0.309E+02 -.803E+03   -.465E+02 -.639E+02 0.792E+03   0.406E+01 0.331E+02 0.113E+02   -.721E-01 -.117E+00 -.486E-01
   -.465E+01 0.317E+02 0.334E+03   0.909E+01 -.738E+01 -.309E+03   -.428E+01 -.245E+02 -.250E+02   -.858E-01 -.375E-01 -.796E-01
   -.465E+01 -.317E+02 0.334E+03   0.909E+01 0.738E+01 -.309E+03   -.428E+01 0.245E+02 -.250E+02   -.858E-01 0.375E-01 -.796E-01
   0.545E+02 0.102E-11 -.373E+03   -.239E+02 0.337E-11 0.367E+03   -.306E+02 0.000E+00 0.535E+01   0.128E-02 0.975E-13 -.363E-01
   0.334E+02 -.319E-13 0.289E+01   -.341E+02 0.488E-13 -.974E+01   0.675E+00 0.000E+00 0.662E+01   -.453E-02 -.161E-12 -.242E-01
   0.751E+02 -.250E-12 -.117E+03   -.815E+02 0.126E-12 0.120E+03   0.664E+01 0.000E+00 -.307E+01   -.142E-01 -.646E-13 -.181E-01
   0.652E+02 0.229E+02 0.333E+02   -.722E+02 -.240E+02 -.353E+02   0.700E+01 0.104E+01 0.200E+01   -.432E-02 0.703E-02 -.137E-01
   0.652E+02 -.229E+02 0.333E+02   -.722E+02 0.240E+02 -.353E+02   0.700E+01 -.104E+01 0.200E+01   -.432E-02 -.703E-02 -.137E-01
   -.177E+02 0.896E+02 0.775E+01   0.211E+02 -.973E+02 -.856E+01   -.330E+01 0.756E+01 0.917E+00   -.122E-02 0.490E-02 -.105E-01
   -.177E+02 -.896E+02 0.775E+01   0.211E+02 0.973E+02 -.856E+01   -.330E+01 -.756E+01 0.917E+00   -.122E-02 -.490E-02 -.105E-01
   -.543E+02 -.402E+02 -.565E+02   0.598E+02 0.427E+02 0.520E+02   -.541E+01 -.250E+01 0.446E+01   -.250E-02 0.562E-02 -.919E-02
   -.543E+02 0.402E+02 -.565E+02   0.598E+02 -.427E+02 0.520E+02   -.541E+01 0.250E+01 0.446E+01   -.250E-02 -.562E-02 -.919E-02
   0.270E+02 -.372E+02 -.969E+02   -.335E+02 0.400E+02 0.951E+02   0.652E+01 -.300E+01 0.175E+01   -.678E-04 0.583E-02 -.642E-02
   0.270E+02 0.372E+02 -.969E+02   -.335E+02 -.400E+02 0.951E+02   0.652E+01 0.300E+01 0.175E+01   -.678E-04 -.583E-02 -.642E-02
   -.778E+02 0.353E+02 -.885E+02   0.859E+02 -.365E+02 0.868E+02   -.809E+01 0.128E+01 0.155E+01   0.336E-02 0.921E-02 -.956E-02
   -.778E+02 -.353E+02 -.885E+02   0.859E+02 0.365E+02 0.868E+02   -.809E+01 -.128E+01 0.155E+01   0.336E-02 -.921E-02 -.956E-02
   0.114E+02 0.787E+02 -.105E+03   -.154E+02 -.858E+02 0.105E+03   0.397E+01 0.725E+01 0.354E+00   0.401E-02 0.821E-02 -.117E-01
   0.114E+02 -.787E+02 -.105E+03   -.154E+02 0.858E+02 0.105E+03   0.397E+01 -.725E+01 0.354E+00   0.401E-02 -.821E-02 -.117E-01
   0.141E+02 0.711E+02 -.193E+02   -.154E+02 -.782E+02 0.227E+02   0.129E+01 0.712E+01 -.343E+01   0.224E-02 0.506E-02 -.121E-01
   0.141E+02 -.711E+02 -.193E+02   -.154E+02 0.782E+02 0.227E+02   0.129E+01 -.712E+01 -.343E+01   0.224E-02 -.506E-02 -.121E-01
   -.358E+02 -.478E+02 -.424E+02   0.395E+02 0.528E+02 0.482E+02   -.368E+01 -.497E+01 -.575E+01   0.271E-02 0.727E-02 -.143E-01
   -.358E+02 0.478E+02 -.424E+02   0.395E+02 -.528E+02 0.482E+02   -.368E+01 0.497E+01 -.575E+01   0.271E-02 -.727E-02 -.143E-01
   0.527E+02 0.163E-12 -.221E+01   -.586E+02 0.406E-14 0.787E+01   0.594E+01 0.000E+00 -.567E+01   0.392E-02 -.249E-12 -.842E-02
   -.764E+02 0.772E-12 0.355E+02   0.839E+02 -.516E-14 -.323E+02   -.749E+01 0.000E+00 -.325E+01   0.217E-02 -.244E-12 -.996E-02
   0.164E+02 0.602E-13 -.216E+03   -.181E+02 0.351E-12 0.224E+03   0.179E+01 0.000E+00 -.805E+01   0.158E-01 -.374E-13 0.187E-01
   -.799E+02 -.476E-12 -.122E+03   0.875E+02 0.110E-11 0.122E+03   -.760E+01 0.000E+00 0.748E+00   0.153E-01 -.591E-13 -.243E-02
   0.651E+02 0.779E-13 -.146E+03   -.689E+02 0.147E-11 0.152E+03   0.368E+01 0.000E+00 -.666E+01   0.187E-03 0.162E-14 -.943E-02
   0.132E+02 0.140E-12 -.221E+03   -.158E+02 0.156E-12 0.229E+03   0.261E+01 0.000E+00 -.799E+01   0.289E-02 -.942E-13 -.499E-03
   0.653E+02 0.142E-13 -.208E+03   -.705E+02 0.131E-11 0.214E+03   0.533E+01 0.000E+00 -.643E+01   0.689E-03 -.659E-13 0.111E-02
   -.944E+02 0.172E-12 -.141E+03   0.102E+03 0.778E-13 0.140E+03   -.823E+01 0.000E+00 0.285E+00   -.139E-02 -.704E-13 -.263E-02
   -.359E+02 0.101E+02 0.836E+02   0.419E+02 -.895E+01 -.865E+02   -.569E+01 -.109E+01 0.291E+01   0.145E-01 -.753E-02 -.139E-01
   -.359E+02 -.101E+02 0.836E+02   0.419E+02 0.895E+01 -.865E+02   -.569E+01 0.109E+01 0.291E+01   0.145E-01 0.753E-02 -.139E-01
   0.234E+02 0.625E+02 0.109E+03   -.266E+02 -.685E+02 -.112E+03   0.317E+01 0.588E+01 0.383E+01   0.613E-02 -.512E-02 -.816E-02
   0.234E+02 -.625E+02 0.109E+03   -.266E+02 0.685E+02 -.112E+03   0.317E+01 -.588E+01 0.383E+01   0.613E-02 0.512E-02 -.816E-02
   -.125E+02 0.556E+02 -.206E+03   0.141E+02 -.612E+02 0.212E+03   -.157E+01 0.557E+01 -.618E+01   0.271E-02 0.584E-02 0.374E-03
   -.125E+02 -.556E+02 -.206E+03   0.141E+02 0.612E+02 0.212E+03   -.157E+01 -.557E+01 -.618E+01   0.271E-02 -.584E-02 0.374E-03
   -.779E+00 -.406E+02 -.157E+03   0.223E+01 0.475E+02 0.159E+03   -.146E+01 -.672E+01 -.203E+01   0.200E-02 0.439E-02 -.389E-02
   -.779E+00 0.406E+02 -.157E+03   0.223E+01 -.475E+02 0.159E+03   -.146E+01 0.672E+01 -.203E+01   0.200E-02 -.439E-02 -.389E-02
   0.589E+02 0.491E+02 -.115E+03   -.643E+02 -.545E+02 0.114E+03   0.533E+01 0.544E+01 0.111E+01   -.122E-01 0.107E-01 -.725E-02
   0.589E+02 -.491E+02 -.115E+03   -.643E+02 0.545E+02 0.114E+03   0.533E+01 -.544E+01 0.111E+01   -.122E-01 -.107E-01 -.725E-02
   -.500E+02 0.303E+02 -.195E+03   0.555E+02 -.334E+02 0.200E+03   -.540E+01 0.318E+01 -.528E+01   -.846E-02 0.194E-01 0.412E-02
   -.500E+02 -.303E+02 -.195E+03   0.555E+02 0.334E+02 0.200E+03   -.540E+01 -.318E+01 -.528E+01   -.846E-02 -.194E-01 0.412E-02
   -.224E+02 0.749E+02 0.830E+02   0.254E+02 -.816E+02 -.843E+02   -.312E+01 0.690E+01 0.134E+01   -.972E-02 -.458E-02 -.108E-01
   -.224E+02 -.749E+02 0.830E+02   0.254E+02 0.816E+02 -.843E+02   -.312E+01 -.690E+01 0.134E+01   -.972E-02 0.458E-02 -.108E-01
   0.299E+02 0.367E+01 0.121E+03   -.353E+02 -.367E+01 -.126E+03   0.539E+01 -.265E-01 0.445E+01   -.281E-01 -.963E-02 -.164E-01
   0.299E+02 -.367E+01 0.121E+03   -.353E+02 0.367E+01 -.126E+03   0.539E+01 0.265E-01 0.445E+01   -.281E-01 0.963E-02 -.164E-01
   0.174E+02 0.195E-12 -.409E+02   -.186E+02 0.392E-13 0.458E+02   0.130E+01 0.000E+00 -.497E+01   0.224E-03 0.138E-12 -.159E-01
   0.619E+02 0.124E-12 0.100E+02   -.677E+02 0.128E-12 -.159E+02   0.564E+01 0.000E+00 0.598E+01   -.335E-02 0.871E-13 -.140E-01
 -----------------------------------------------------------------------------------------------
   0.192E+02 0.478E-11 -.218E+03   0.725E-12 0.178E-12 0.503E-11   -.197E+02 0.000E+00 0.224E+03   0.539E+00 0.226E-11 -.565E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44901      8.02780      1.56591        -0.154862      0.000000      0.024293
      4.35526      8.02780      5.44448         0.044469      0.000000      0.015372
      5.27226     13.11507      4.21686         0.127547     -0.091163     -0.088526
      5.27226      2.94053      4.21686         0.127547      0.091163     -0.088526
      1.34730      0.00000      5.13587        -0.246849      0.000000     -0.303471
      2.33607      0.00000      0.00092         0.016204      0.000000     -0.049585
      2.91265      5.57072      1.17419         0.029342      0.056396     -0.026746
      2.91265     10.48488      1.17419         0.029342     -0.056396     -0.026746
      9.51107     11.93922      2.84915        -0.036057     -0.050714      0.053070
      9.51107      4.11638      2.84915        -0.036057      0.050714      0.053070
      1.27294     11.92207      8.56271        -0.062886     -0.012329     -0.097233
      1.27294      4.13353      8.56271        -0.062886      0.012329     -0.097233
      7.63128      0.00000      8.91411         0.210559      0.000000      0.460070
      3.18306      8.02780      9.14266         0.002230      0.000000     -0.087307
      5.39956     12.65728      7.99620         0.093207      0.022832     -0.012719
      5.39956      3.39832      7.99620         0.093207     -0.022832     -0.012719
      8.46839     13.31515      7.25597        -0.022567     -0.101469     -0.053284
      8.46839      2.74045      7.25597        -0.022567      0.101469     -0.053284
      3.50510     10.77797      7.56908        -0.168573      0.072047      0.148292
      3.50510      5.27763      7.56908        -0.168573     -0.072047      0.148292
      9.29596      5.50814      0.57106         0.111539     -0.093373     -0.029096
      9.29596     10.54746      0.57106         0.111539      0.093373     -0.029096
      4.63480      2.77052      0.99937        -0.110599      0.046193     -0.059767
      4.63480     13.28508      0.99937        -0.110599     -0.046193     -0.059767
      1.12690      8.02780      5.45143         0.048369      0.000000     -0.089711
      8.32299      8.02780      9.98450        -0.148342      0.000000     -0.038683
      3.68496     14.22473      6.97604        -0.021372      0.181080     -0.013771
      3.68496      1.83087      6.97604        -0.021372     -0.181080     -0.013771
      7.08642      0.00000      4.75819        -0.157476      0.000000      0.037271
     -0.08165      0.00000      2.27916        -0.082504      0.000000     -0.243689
      5.46821      6.00235      3.59355         0.043443      0.054554     -0.027731
      5.46821     10.05325      3.59355         0.043443     -0.054554     -0.027731
      3.46808     11.65291      8.81577        -0.011211     -0.085038      0.066649
      3.46808      4.40269      8.81577        -0.011211      0.085038      0.066649
      8.96291     12.08945      7.99290        -0.005019      0.128235      0.071011
      8.96291      3.96615      7.99290        -0.005019     -0.128235      0.071011
      7.03767     13.10320      6.91039        -0.139268      0.022344      0.029978
      7.03767      2.95240      6.91039        -0.139268     -0.022344      0.029978
      8.51592     14.45751      8.27917         0.194714     -0.090306      0.076140
      8.51592      1.59809      8.27917         0.194714      0.090306      0.076140
      3.91246      9.39660      7.96586         0.001828      0.045716     -0.013992
      3.91246      6.65900      7.96586         0.001828     -0.045716     -0.013992
      2.12430     10.81929      7.03080         0.054741      0.009668     -0.020370
      2.12430      5.23631      7.03080         0.054741     -0.009668     -0.020370
      9.33240     13.65364      6.14705        -0.091941      0.003808     -0.004188
      9.33240      2.40196      6.14705        -0.091941     -0.003808     -0.004188
      4.53897     11.29415      6.66126         0.062264      0.044466     -0.027733
      4.53897      4.76145      6.66126         0.062264     -0.044466     -0.027733
      1.32859      8.02780      8.44508        -0.125386      0.000000      0.236203
      8.29534     10.95294      4.35491         0.027240     -0.008477     -0.010462
      8.29534      5.10266      4.35491         0.027240      0.008477     -0.010462
      1.45498     13.92369      9.04427        -0.029274     -0.077870     -0.008257
      1.45498      2.13191      9.04427        -0.029274      0.077870     -0.008257
      6.32439     10.92580      9.06104        -0.036950      0.044140     -0.033624
      6.32439      5.12980      9.06104        -0.036950     -0.044140     -0.033624
      1.56765     11.02724      4.02596        -0.068739     -0.075782     -0.017404
      1.56765      5.02836      4.02596        -0.068739      0.075782     -0.017404
      2.93539      8.02780      2.46132         0.043049      0.000000     -0.011825
      5.02232      4.05911      0.40052        -0.048441     -0.153122      0.072054
      5.02232     11.99649      0.40052        -0.048441      0.153122      0.072054
      9.55236      4.02668      0.77710         0.000565     -0.061983      0.120367
      9.55236     12.02892      0.77710         0.000565      0.061983      0.120367
      0.70232      6.07016     -0.33024         0.067881      0.101990     -0.051293
      0.70232      9.98544     -0.33024         0.067881     -0.101990     -0.051293
      7.91924      5.77712      0.14597         0.074930      0.069564      0.006646
      7.91924     10.27848      0.14597         0.074930     -0.069564      0.006646
      4.09545      1.83855     -0.00726        -0.043944     -0.014378      0.081605
      4.09545     14.21705     -0.00726        -0.043944      0.014378      0.081605
      5.77523      2.13918      1.74560         0.022214      0.077263     -0.057804
      5.77523     13.91642      1.74560         0.022214     -0.077263     -0.057804
      9.50883      6.05420      2.01010        -0.066750      0.019766     -0.092857
      9.50883     10.00140      2.01010        -0.066750     -0.019766     -0.092857
      3.55705      3.04237      2.06804         0.089693     -0.022674      0.143136
      3.55705     13.01323      2.06804         0.089693      0.022674      0.143136
      4.87581      8.02780     10.44144        -0.079002      0.000000      0.022390
      6.16931      0.00000     10.39336        -0.014321      0.000000      0.023434
     -0.59112      0.00000     10.49098         0.440591      0.000000      0.427809
      1.26751      2.51744      3.02802        -0.031888      0.169624      0.176203
      1.26751     13.53816      3.02802        -0.031888     -0.169624      0.176203
      5.67941     13.47453      9.83299        -0.030604      0.060363      0.041311
      5.67941      2.58107      9.83299        -0.030604     -0.060363      0.041311
      0.75562     10.57545     10.00919        -0.004798      0.031908      0.016205
      0.75562      5.48015     10.00919        -0.004798     -0.031908      0.016205
      8.00309      2.69193      2.90003         0.086999     -0.221256     -0.048562
      8.00309     13.36367      2.90003         0.086999      0.221256     -0.048562
      5.90983      0.00000      7.95238        -0.044444      0.000000     -0.107536
      1.21516      8.02780      7.43224         0.002404      0.000000     -0.238637
      0.42024      8.02780      8.86257         0.256623      0.000000     -0.180819
      7.34652     10.79836      4.07486        -0.014910     -0.010208      0.003418
      7.34652      5.25724      4.07486        -0.014910      0.010208      0.003418
      8.66965     10.05887      4.24380         0.091255     -0.091651      0.096060
      8.66965      5.99673      4.24380         0.091255      0.091651      0.096060
      2.16274     14.26691      8.42764         0.066897     -0.058699     -0.000000
      2.16274      1.78869      8.42764         0.066897      0.058699     -0.000000
      0.58159     14.33706      8.78200         0.011558     -0.111591     -0.009356
      0.58159      1.71854      8.78200         0.011558      0.111591     -0.009356
      7.26819     10.75233      8.87522         0.045146      0.123279     -0.131687
      7.26819      5.30327      8.87522         0.045146     -0.123279     -0.131687
      5.87458     10.05878      9.01214         0.014138      0.159333     -0.072024
      5.87458      5.99682      9.01214         0.014138     -0.159333     -0.072024
      1.41444     10.16064      4.46909        -0.014927     -0.003034     -0.071305
      1.41444      5.89496      4.46909        -0.014927      0.003034     -0.071305
      1.98791     11.58353      4.70172        -0.039419      0.050271      0.021837
      1.98791      4.47207      4.70172        -0.039419     -0.050271      0.021837
      2.25730      8.02780      3.16508        -0.005513      0.000000     -0.027458
      3.81360      8.02780      2.89155        -0.040585      0.000000     -0.113717
      4.68019      8.02780     11.39895         0.024004      0.000000      0.056314
      5.86833      8.02780     10.35617         0.002173      0.000000     -0.106135
      5.42180      0.00000      8.81941        -0.168280      0.000000     -0.133081
     -0.86779      0.00000     11.42484        -0.043646      0.000000     -0.183451
      5.55448      0.00000     11.13921         0.176905      0.000000      0.197260
      0.38912      0.00000     10.47805        -0.349432      0.000000     -0.046354
      2.15987      2.68116      2.55955         0.225316      0.120993     -0.051416
      2.15987     13.37444      2.55955         0.225316     -0.120993     -0.051416
      0.86861      1.76368      2.53062        -0.032040     -0.134084      0.126912
      0.86861     14.29192      2.53062        -0.032040      0.134084      0.126912
      5.86696     12.85340     10.55543         0.043337     -0.046943     -0.105263
      5.86696      3.20220     10.55543         0.043337      0.046943     -0.105263
      5.89169     14.40796     10.13288         0.013407      0.154772     -0.067964
      5.89169      1.64764     10.13288         0.013407     -0.154772     -0.067964
      0.07854      9.86068      9.86980        -0.084327      0.087478      0.065582
      0.07854      6.19492      9.86980        -0.084327     -0.087478      0.065582
      1.39740     10.18005     10.63096         0.080407      0.027785      0.059991
      1.39740      5.87555     10.63096         0.080407     -0.027785      0.059991
      8.40613      1.80390      2.72028        -0.183998      0.184142      0.095039
      8.40613     14.25170      2.72028        -0.183998     -0.184142      0.095039
      7.21993      2.68589      2.25763        -0.060759     -0.001706     -0.044342
      7.21993     13.36971      2.25763        -0.060759      0.001706     -0.044342
      6.75319      0.00000      5.99855         0.154749      0.000000     -0.066167
      5.23831      0.00000      7.23922        -0.198382      0.000000      0.081754
 -----------------------------------------------------------------------------------
    total drift:                                0.005059      0.000000      0.014759


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.3408602459 eV

  energy  without entropy=     -669.2951181548  energy(sigma->0) =     -669.31798920
 
 d Force = 0.9349527E-01[ 0.662E-01, 0.121E+00]  d Energy = 0.9431379E-01-0.819E-03
 d Force =-0.1279576E+02[-0.125E+02,-0.131E+02]  d Ewald  =-0.1279480E+02-0.965E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.094314  1 .order   -0.093495   -0.120788   -0.066203
  (g-gl).g = 0.365E+00      g.g   = 0.375E+00  gl.gl    = 0.337E+00
 g(Force)  = 0.375E+00   g(Stress)= 0.000E+00 ortho     = 0.262E-02
 gamma     =   1.08254
 trial     =   0.31991
 opt step  =   0.70792  (harmonic =   0.70792) maximal distance =0.06331023
 next E    =  -669.380189   (d E  =  -0.13364)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.6350660E-01  (-0.4955294E+01)
 number of electron     560.0000015 magnetization 
 augmentation part       34.6667374 magnetization 

  free energy =  -0.661065229324E+03  energy without entropy=  -0.661022960166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1384253E+00  (-0.1603654E+00)
 number of electron     560.0000015 magnetization 
 augmentation part       34.5556136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6746
  0.6746

  free energy =  -0.661203654620E+03  energy without entropy=  -0.661159701759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.6228597E-01  (-0.1388473E+00)
 number of electron     560.0000016 magnetization 
 augmentation part       34.7934343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5472
  0.8273  0.2671

  free energy =  -0.661265940588E+03  energy without entropy=  -0.661263446833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.5632788E-01  (-0.4319559E-01)
 number of electron     560.0000015 magnetization 
 augmentation part       34.5736821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4194
  0.8387  0.2885  0.1311

  free energy =  -0.661209612712E+03  energy without entropy=  -0.661164850894E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.3635015E-01  (-0.2188950E-01)
 number of electron     560.0000015 magnetization 
 augmentation part       34.6737831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7151
  1.3566  1.0048  0.3742  0.1247

  free energy =  -0.661173262558E+03  energy without entropy=  -0.661134645558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4750673E-01  (-0.7021737E-01)
 number of electron     560.0000015 magnetization 
 augmentation part       34.5384191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7337
  1.8149  1.0034  0.3625  0.3625  0.1254

  free energy =  -0.661220769291E+03  energy without entropy=  -0.661178004611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5234696E-01  (-0.3362964E-01)
 number of electron     560.0000015 magnetization 
 augmentation part       34.6458452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.1770  1.0163  0.7861  0.3503  0.3503  0.1254

  free energy =  -0.661168422332E+03  energy without entropy=  -0.661124575278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.8409448E-03  (-0.5728155E-03)
 number of electron     560.0000015 magnetization 
 augmentation part       34.6458452 magnetization 

  free energy =  -0.661169263277E+03  energy without entropy=  -0.661124676260E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4300       2 -39.1093       3 -38.5246       4 -38.5246       5 -39.9284
       6 -38.0168       7 -37.2430       8 -37.2430       9 -41.7075      10 -41.7075
      11 -44.7513      12 -44.7513      13 -44.4391      14 -44.9710      15 -44.4892
      16 -44.4892      17 -99.5343      18 -99.5343      19-100.1001      20-100.1001
      21 -96.0497      22 -96.0497      23 -96.1194      24 -96.1194      25 -96.9190
      26 -98.3049      27 -98.1402      28 -98.1402      29 -99.0233      30 -96.5532
      31 -95.8390      32 -95.8390      33 -79.6535      34 -79.6535      35 -79.2021
      36 -79.2021      37 -79.2359      38 -79.2359      39 -79.4587      40 -79.4587
      41 -79.9895      42 -79.9895      43 -79.6855      44 -79.6855      45 -78.7101
      46 -78.7101      47 -79.5398      48 -79.5398      49 -79.8257      50 -77.9784
      51 -77.9784      52 -80.3436      53 -80.3436      54 -80.4166      55 -80.4166
      56 -78.5238      57 -78.5238      58 -77.8479      59 -75.5648      60 -75.5648
      61 -75.8560      62 -75.8560      63 -75.6369      64 -75.6369      65 -75.6497
      66 -75.6497      67 -75.7256      68 -75.7256      69 -75.8981      70 -75.8981
      71 -75.9578      72 -75.9578      73 -76.0480      74 -76.0480      75 -81.3240
      76 -79.1464      77 -81.3727      78 -77.5826      79 -77.5826      80 -80.5104
      81 -80.5104      82 -80.9816      83 -80.9816      84 -77.4146      85 -77.4146
      86 -80.2531      87 -42.3912      88 -43.1995      89 -41.1509      90 -41.1509
      91 -41.9632      92 -41.9632      93 -43.5556      94 -43.5556      95 -43.6031
      96 -43.6031      97 -43.9612      98 -43.9612      99 -44.1667     100 -44.1667
     101 -41.9982     102 -41.9982     103 -42.5067     104 -42.5067     105 -41.7114
     106 -41.8258     107 -44.9790     108 -44.4713     109 -43.7283     110 -45.1805
     111 -43.9043     112 -45.1824     113 -40.2525     114 -40.2525     115 -41.3093
     116 -41.3093     117 -44.4576     118 -44.4576     119 -43.5495     120 -43.5495
     121 -44.1493     122 -44.1493     123 -44.7531     124 -44.7531     125 -41.1294
     126 -41.1294     127 -40.1950     128 -40.1950     129 -42.6795     130 -43.7725
 
 
 
 E-fermi :  -1.9382     XC(G=0):  -4.2062     alpha+bet : -3.1975

 Fermi energy:        -1.9381553012

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6115      2.00000
      2     -31.8417      2.00000
      3     -31.2487      2.00000
      4     -31.2487      2.00000
      5     -30.7318      2.00000
      6     -30.1466      2.00000
      7     -29.9711      2.00000
      8     -29.9700      2.00000
      9     -28.6515      2.00000
     10     -28.6427      2.00000
     11     -27.8787      2.00000
     12     -27.8738      2.00000
     13     -26.0461      2.00000
     14     -25.8215      2.00000
     15     -25.5877      2.00000
     16     -25.5781      2.00000
     17     -25.2460      2.00000
     18     -25.1668      2.00000
     19     -25.0368      2.00000
     20     -24.9882      2.00000
     21     -24.9305      2.00000
     22     -24.9260      2.00000
     23     -24.9158      2.00000
     24     -24.6744      2.00000
     25     -24.6329      2.00000
     26     -24.4943      2.00000
     27     -24.4932      2.00000
     28     -24.4816      2.00000
     29     -24.4349      2.00000
     30     -24.4347      2.00000
     31     -24.4252      2.00000
     32     -24.2410      2.00000
     33     -24.0620      2.00000
     34     -24.0606      2.00000
     35     -23.8222      2.00000
     36     -23.8215      2.00000
     37     -23.6847      2.00000
     38     -23.6491      2.00000
     39     -23.6275      2.00000
     40     -23.6270      2.00000
     41     -23.2110      2.00000
     42     -23.2095      2.00000
     43     -23.0962      2.00000
     44     -22.6831      2.00000
     45     -22.6828      2.00000
     46     -22.5471      2.00000
     47     -22.2533      2.00000
     48     -22.2417      2.00000
     49     -22.0043      2.00000
     50     -22.0019      2.00000
     51     -20.4547      2.00000
     52     -20.4526      2.00000
     53     -20.3687      2.00000
     54     -20.3660      2.00000
     55     -20.3536      2.00000
     56     -20.3527      2.00000
     57     -20.2623      2.00000
     58     -20.2609      2.00000
     59     -20.1780      2.00000
     60     -20.1774      2.00000
     61     -20.0400      2.00000
     62     -20.0361      2.00000
     63     -19.1291      2.00000
     64     -17.8130      2.00000
     65     -17.7870      2.00000
     66     -17.7159      2.00000
     67     -16.4634      2.00000
     68     -16.3223      2.00000
     69     -16.1251      2.00000
     70     -16.0441      2.00000
     71     -15.9533      2.00000
     72     -15.6947      2.00000
     73     -15.6471      2.00000
     74     -15.3942      2.00000
     75     -15.1219      2.00000
     76     -15.1184      2.00000
     77     -14.7858      2.00000
     78     -14.7831      2.00000
     79     -14.7336      2.00000
     80     -14.7310      2.00000
     81     -14.6820      2.00000
     82     -14.6805      2.00000
     83     -14.3179      2.00000
     84     -14.2992      2.00000
     85     -14.2056      2.00000
     86     -14.1860      2.00000
     87     -14.1054      2.00000
     88     -13.9957      2.00000
     89     -13.8750      2.00000
     90     -13.8341      2.00000
     91     -13.6909      2.00000
     92     -13.6865      2.00000
     93     -13.6587      2.00000
     94     -13.5829      2.00000
     95     -13.5592      2.00000
     96     -13.5534      2.00000
     97     -13.5334      2.00000
     98     -13.4930      2.00000
     99     -13.4752      2.00000
    100     -13.4126      2.00000
    101     -13.4100      2.00000
    102     -13.3370      2.00000
    103     -13.3102      2.00000
    104     -13.2846      2.00000
    105     -12.9465      2.00000
    106     -12.9334      2.00000
    107     -12.8841      2.00000
    108     -12.8195      2.00000
    109     -12.8115      2.00000
    110     -12.2606      2.00000
    111     -12.0357      2.00000
    112     -11.8993      2.00000
    113     -11.6829      2.00000
    114     -11.6312      2.00000
    115     -11.6084      2.00000
    116     -11.4747      2.00000
    117     -11.3813      2.00000
    118     -11.3598      2.00000
    119     -11.2976      2.00000
    120     -11.2824      2.00000
    121     -11.1532      2.00000
    122     -11.0681      2.00000
    123     -10.9194      2.00000
    124     -10.8632      2.00000
    125     -10.8495      2.00000
    126     -10.8113      2.00000
    127     -10.6158      2.00000
    128     -10.5956      2.00000
    129     -10.4905      2.00000
    130     -10.4848      2.00000
    131     -10.4500      2.00000
    132     -10.3992      2.00000
    133     -10.3443      2.00000
    134     -10.3388      2.00000
    135     -10.2559      2.00000
    136     -10.2550      2.00000
    137     -10.1517      2.00000
    138      -9.9102      2.00000
    139      -9.8922      2.00000
    140      -9.8777      2.00000
    141      -9.7700      2.00000
    142      -9.7366      2.00000
    143      -9.6876      2.00000
    144      -9.6570      2.00000
    145      -9.6241      2.00000
    146      -9.5360      2.00000
    147      -9.5222      2.00000
    148      -9.4832      2.00000
    149      -9.2989      2.00000
    150      -9.1296      2.00000
    151      -9.1267      2.00000
    152      -8.7544      2.00000
    153      -8.7153      2.00000
    154      -8.5317      2.00000
    155      -8.5026      2.00000
    156      -8.4022      2.00000
    157      -8.4007      2.00000
    158      -8.3346      2.00000
    159      -8.2630      2.00000
    160      -8.1977      2.00000
    161      -8.1740      2.00000
    162      -8.1332      2.00000
    163      -8.0660      2.00000
    164      -8.0546      2.00000
    165      -7.9805      2.00000
    166      -7.9725      2.00000
    167      -7.9443      2.00000
    168      -7.9259      2.00000
    169      -7.8673      2.00000
    170      -7.8251      2.00000
    171      -7.8199      2.00000
    172      -7.8059      2.00000
    173      -7.7646      2.00000
    174      -7.7231      2.00000
    175      -7.6519      2.00000
    176      -7.6290      2.00000
    177      -7.6091      2.00000
    178      -7.5741      2.00000
    179      -7.5251      2.00000
    180      -7.4884      2.00000
    181      -7.4759      2.00000
    182      -7.3770      2.00000
    183      -7.3632      2.00000
    184      -7.3214      2.00000
    185      -7.3136      2.00000
    186      -7.2607      2.00000
    187      -7.2548      2.00000
    188      -7.2231      2.00000
    189      -7.1891      2.00000
    190      -7.1599      2.00000
    191      -7.1560      2.00000
    192      -7.1223      2.00000
    193      -7.1189      2.00000
    194      -7.0962      2.00000
    195      -7.0939      2.00000
    196      -7.0502      2.00000
    197      -6.8728      2.00000
    198      -6.8274      2.00000
    199      -6.7147      2.00000
    200      -6.6905      2.00000
    201      -6.6490      2.00000
    202      -6.5837      2.00000
    203      -6.5762      2.00000
    204      -6.5472      2.00000
    205      -6.4938      2.00000
    206      -6.4076      2.00000
    207      -6.3998      2.00000
    208      -6.3295      2.00000
    209      -6.2822      2.00000
    210      -6.2553      2.00000
    211      -6.2530      2.00000
    212      -6.1251      2.00000
    213      -6.1078      2.00000
    214      -6.0323      2.00000
    215      -5.9947      2.00000
    216      -5.9701      2.00000
    217      -5.8845      2.00000
    218      -5.8615      2.00000
    219      -5.8003      2.00000
    220      -5.7995      2.00000
    221      -5.7510      2.00000
    222      -5.7444      2.00000
    223      -5.5820      2.00000
    224      -5.5684      2.00000
    225      -5.5481      2.00000
    226      -5.5440      2.00000
    227      -5.4190      2.00000
    228      -5.3819      2.00000
    229      -5.3648      2.00000
    230      -5.3117      2.00000
    231      -5.2448      2.00000
    232      -5.1433      2.00000
    233      -5.1065      2.00000
    234      -4.8703      2.00000
    235      -4.8308      2.00000
    236      -4.8056      2.00000
    237      -4.7687      2.00000
    238      -4.6820      2.00000
    239      -4.6676      2.00000
    240      -4.5790      2.00000
    241      -4.5493      2.00000
    242      -4.4867      2.00000
    243      -4.4590      2.00000
    244      -4.4370      2.00000
    245      -4.4013      2.00000
    246      -4.3086      2.00000
    247      -4.3016      2.00000
    248      -4.2715      2.00000
    249      -4.1998      2.00000
    250      -4.1953      2.00000
    251      -4.1364      2.00000
    252      -4.1350      2.00000
    253      -4.0310      2.00000
    254      -4.0203      2.00000
    255      -4.0107      2.00000
    256      -3.9400      2.00000
    257      -3.9360      2.00000
    258      -3.9087      2.00000
    259      -3.8720      2.00000
    260      -3.8705      2.00000
    261      -3.8532      2.00000
    262      -3.8003      2.00000
    263      -3.7141      2.00000
    264      -3.6470      2.00000
    265      -3.6301      2.00000
    266      -3.5232      2.00000
    267      -3.4874      2.00000
    268      -3.4104      2.00000
    269      -2.4655      2.00000
    270      -2.4173      2.00000
    271      -2.3461      2.00000
    272      -2.3220      2.00000
    273      -2.2242      2.00000
    274      -2.2015      2.00000
    275      -2.1250      2.00000
    276      -2.1143      2.00000
    277      -2.0540      1.99895
    278      -2.0168      1.97390
    279      -1.9974      1.90639
    280      -1.9603      1.46926
    281      -1.9477      1.21297
    282      -0.8622      0.00000
    283      -0.2322      0.00000
    284       0.1146      0.00000
    285       0.3449      0.00000
    286       0.5348      0.00000
    287       0.6300      0.00000
    288       0.7185      0.00000
    289       0.8739      0.00000
    290       1.1883      0.00000
    291       1.2182      0.00000
    292       1.4286      0.00000
    293       1.5281      0.00000
    294       1.5445      0.00000
    295       1.7251      0.00000
    296       1.9092      0.00000
    297       1.9461      0.00000
    298       1.9543      0.00000
    299       2.0231      0.00000
    300       2.1179      0.00000
    301       2.2431      0.00000
    302       2.2714      0.00000
    303       2.3277      0.00000
    304       2.3358      0.00000
    305       2.5379      0.00000
    306       2.5384      0.00000
    307       2.5678      0.00000
    308       2.6155      0.00000
    309       2.6436      0.00000
    310       2.6993      0.00000
    311       2.7170      0.00000
    312       2.7866      0.00000
    313       2.8526      0.00000
    314       2.8960      0.00000
    315       2.9352      0.00000
    316       3.0331      0.00000
    317       3.0796      0.00000
    318       3.0994      0.00000
    319       3.1564      0.00000
    320       3.1642      0.00000
    321       3.1816      0.00000
    322       3.1949      0.00000
    323       3.2824      0.00000
    324       3.3165      0.00000
    325       3.3392      0.00000
    326       3.4048      0.00000
    327       3.4322      0.00000
    328       3.5118      0.00000
    329       3.5631      0.00000
    330       3.5837      0.00000
    331       3.6209      0.00000
    332       3.6263      0.00000
    333       3.6483      0.00000
    334       3.7053      0.00000
    335       3.7073      0.00000
    336       3.7442      0.00000
    337       3.7610      0.00000
    338       3.8115      0.00000
    339       3.8443      0.00000
    340       3.8661      0.00000
    341       3.8947      0.00000
    342       3.9413      0.00000
    343       3.9467      0.00000
    344       3.9721      0.00000
    345       3.9964      0.00000
    346       4.0276      0.00000
    347       4.0499      0.00000
    348       4.1271      0.00000
    349       4.1501      0.00000
    350       4.1673      0.00000
    351       4.2352      0.00000
    352       4.2957      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6115      2.00000
      2     -31.8417      2.00000
      3     -31.2487      2.00000
      4     -31.2487      2.00000
      5     -30.7318      2.00000
      6     -30.1466      2.00000
      7     -29.9711      2.00000
      8     -29.9700      2.00000
      9     -28.6515      2.00000
     10     -28.6426      2.00000
     11     -27.8788      2.00000
     12     -27.8739      2.00000
     13     -26.0461      2.00000
     14     -25.8215      2.00000
     15     -25.5878      2.00000
     16     -25.5782      2.00000
     17     -25.2461      2.00000
     18     -25.1668      2.00000
     19     -25.0364      2.00000
     20     -24.9875      2.00000
     21     -24.9311      2.00000
     22     -24.9267      2.00000
     23     -24.9158      2.00000
     24     -24.6741      2.00000
     25     -24.6326      2.00000
     26     -24.4944      2.00000
     27     -24.4933      2.00000
     28     -24.4813      2.00000
     29     -24.4346      2.00000
     30     -24.4344      2.00000
     31     -24.4250      2.00000
     32     -24.2410      2.00000
     33     -24.0623      2.00000
     34     -24.0609      2.00000
     35     -23.8221      2.00000
     36     -23.8214      2.00000
     37     -23.6845      2.00000
     38     -23.6491      2.00000
     39     -23.6278      2.00000
     40     -23.6272      2.00000
     41     -23.2110      2.00000
     42     -23.2096      2.00000
     43     -23.0962      2.00000
     44     -22.6831      2.00000
     45     -22.6828      2.00000
     46     -22.5471      2.00000
     47     -22.2673      2.00000
     48     -22.2557      2.00000
     49     -21.9875      2.00000
     50     -21.9852      2.00000
     51     -20.4547      2.00000
     52     -20.4526      2.00000
     53     -20.3682      2.00000
     54     -20.3655      2.00000
     55     -20.3507      2.00000
     56     -20.3500      2.00000
     57     -20.2627      2.00000
     58     -20.2612      2.00000
     59     -20.1850      2.00000
     60     -20.1840      2.00000
     61     -20.0400      2.00000
     62     -20.0362      2.00000
     63     -19.1292      2.00000
     64     -17.8135      2.00000
     65     -17.7868      2.00000
     66     -17.7162      2.00000
     67     -16.4632      2.00000
     68     -16.3218      2.00000
     69     -16.1250      2.00000
     70     -16.0444      2.00000
     71     -15.9532      2.00000
     72     -15.6951      2.00000
     73     -15.6470      2.00000
     74     -15.3946      2.00000
     75     -15.1210      2.00000
     76     -15.1184      2.00000
     77     -14.7857      2.00000
     78     -14.7833      2.00000
     79     -14.7320      2.00000
     80     -14.7297      2.00000
     81     -14.6820      2.00000
     82     -14.6804      2.00000
     83     -14.3179      2.00000
     84     -14.2918      2.00000
     85     -14.2056      2.00000
     86     -14.1863      2.00000
     87     -14.1070      2.00000
     88     -13.9705      2.00000
     89     -13.8788      2.00000
     90     -13.8529      2.00000
     91     -13.6933      2.00000
     92     -13.6915      2.00000
     93     -13.6589      2.00000
     94     -13.5819      2.00000
     95     -13.5587      2.00000
     96     -13.5535      2.00000
     97     -13.5278      2.00000
     98     -13.4938      2.00000
     99     -13.4750      2.00000
    100     -13.4125      2.00000
    101     -13.4101      2.00000
    102     -13.3366      2.00000
    103     -13.3137      2.00000
    104     -13.2825      2.00000
    105     -12.9260      2.00000
    106     -12.9052      2.00000
    107     -12.8936      2.00000
    108     -12.8500      2.00000
    109     -12.8315      2.00000
    110     -12.2641      2.00000
    111     -12.0239      2.00000
    112     -11.9194      2.00000
    113     -11.6847      2.00000
    114     -11.6543      2.00000
    115     -11.6236      2.00000
    116     -11.5425      2.00000
    117     -11.3739      2.00000
    118     -11.3619      2.00000
    119     -11.2416      2.00000
    120     -11.2050      2.00000
    121     -11.0990      2.00000
    122     -11.0458      2.00000
    123     -10.8618      2.00000
    124     -10.8154      2.00000
    125     -10.7938      2.00000
    126     -10.7540      2.00000
    127     -10.6496      2.00000
    128     -10.6210      2.00000
    129     -10.4722      2.00000
    130     -10.4712      2.00000
    131     -10.4427      2.00000
    132     -10.3922      2.00000
    133     -10.3604      2.00000
    134     -10.3499      2.00000
    135     -10.2869      2.00000
    136     -10.2573      2.00000
    137     -10.2445      2.00000
    138     -10.1567      2.00000
    139     -10.1005      2.00000
    140      -9.9036      2.00000
    141      -9.8914      2.00000
    142      -9.8784      2.00000
    143      -9.6870      2.00000
    144      -9.6765      2.00000
    145      -9.5840      2.00000
    146      -9.5102      2.00000
    147      -9.4900      2.00000
    148      -9.0956      2.00000
    149      -9.0955      2.00000
    150      -9.0775      2.00000
    151      -9.0603      2.00000
    152      -8.7907      2.00000
    153      -8.7628      2.00000
    154      -8.4877      2.00000
    155      -8.4116      2.00000
    156      -8.3952      2.00000
    157      -8.3944      2.00000
    158      -8.3817      2.00000
    159      -8.3210      2.00000
    160      -8.2349      2.00000
    161      -8.2167      2.00000
    162      -8.1748      2.00000
    163      -8.1281      2.00000
    164      -8.0501      2.00000
    165      -8.0281      2.00000
    166      -8.0198      2.00000
    167      -7.9320      2.00000
    168      -7.8710      2.00000
    169      -7.8538      2.00000
    170      -7.8431      2.00000
    171      -7.7822      2.00000
    172      -7.7314      2.00000
    173      -7.6910      2.00000
    174      -7.6900      2.00000
    175      -7.6569      2.00000
    176      -7.6437      2.00000
    177      -7.6086      2.00000
    178      -7.5936      2.00000
    179      -7.5927      2.00000
    180      -7.5282      2.00000
    181      -7.4150      2.00000
    182      -7.3730      2.00000
    183      -7.3636      2.00000
    184      -7.3242      2.00000
    185      -7.3107      2.00000
    186      -7.3022      2.00000
    187      -7.2542      2.00000
    188      -7.2150      2.00000
    189      -7.1833      2.00000
    190      -7.1603      2.00000
    191      -7.1389      2.00000
    192      -7.1237      2.00000
    193      -7.1210      2.00000
    194      -7.1140      2.00000
    195      -7.1113      2.00000
    196      -7.0544      2.00000
    197      -6.8586      2.00000
    198      -6.8273      2.00000
    199      -6.7042      2.00000
    200      -6.6988      2.00000
    201      -6.6408      2.00000
    202      -6.5854      2.00000
    203      -6.5806      2.00000
    204      -6.5419      2.00000
    205      -6.4919      2.00000
    206      -6.4034      2.00000
    207      -6.4023      2.00000
    208      -6.3555      2.00000
    209      -6.2896      2.00000
    210      -6.2824      2.00000
    211      -6.2436      2.00000
    212      -6.1223      2.00000
    213      -6.1076      2.00000
    214      -6.0421      2.00000
    215      -5.9950      2.00000
    216      -5.9672      2.00000
    217      -5.9069      2.00000
    218      -5.8369      2.00000
    219      -5.7980      2.00000
    220      -5.7964      2.00000
    221      -5.7417      2.00000
    222      -5.7348      2.00000
    223      -5.5856      2.00000
    224      -5.5773      2.00000
    225      -5.5360      2.00000
    226      -5.5290      2.00000
    227      -5.4119      2.00000
    228      -5.3700      2.00000
    229      -5.3532      2.00000
    230      -5.3089      2.00000
    231      -5.2489      2.00000
    232      -5.1347      2.00000
    233      -5.0988      2.00000
    234      -4.8881      2.00000
    235      -4.8430      2.00000
    236      -4.8283      2.00000
    237      -4.7985      2.00000
    238      -4.7378      2.00000
    239      -4.6928      2.00000
    240      -4.5789      2.00000
    241      -4.5372      2.00000
    242      -4.4635      2.00000
    243      -4.4556      2.00000
    244      -4.4173      2.00000
    245      -4.3830      2.00000
    246      -4.3065      2.00000
    247      -4.2770      2.00000
    248      -4.2659      2.00000
    249      -4.2050      2.00000
    250      -4.1978      2.00000
    251      -4.1479      2.00000
    252      -4.1321      2.00000
    253      -4.0394      2.00000
    254      -4.0149      2.00000
    255      -4.0012      2.00000
    256      -3.9440      2.00000
    257      -3.9296      2.00000
    258      -3.9089      2.00000
    259      -3.8998      2.00000
    260      -3.8919      2.00000
    261      -3.8568      2.00000
    262      -3.8184      2.00000
    263      -3.7138      2.00000
    264      -3.6625      2.00000
    265      -3.6528      2.00000
    266      -3.5199      2.00000
    267      -3.4861      2.00000
    268      -3.4165      2.00000
    269      -2.4659      2.00000
    270      -2.4169      2.00000
    271      -2.3461      2.00000
    272      -2.3232      2.00000
    273      -2.2017      2.00000
    274      -2.1822      2.00000
    275      -2.1288      2.00000
    276      -2.1160      2.00000
    277      -2.0612      1.99950
    278      -2.0215      1.98154
    279      -2.0005      1.92226
    280      -1.9640      1.53522
    281      -1.7841      0.00001
    282      -0.6436      0.00000
    283      -0.2803      0.00000
    284      -0.1598      0.00000
    285      -0.0707      0.00000
    286       0.3766      0.00000
    287       0.8128      0.00000
    288       0.9092      0.00000
    289       1.1361      0.00000
    290       1.1896      0.00000
    291       1.3081      0.00000
    292       1.4297      0.00000
    293       1.4909      0.00000
    294       1.5409      0.00000
    295       1.7634      0.00000
    296       1.7781      0.00000
    297       1.9856      0.00000
    298       2.0425      0.00000
    299       2.1044      0.00000
    300       2.2065      0.00000
    301       2.2737      0.00000
    302       2.2953      0.00000
    303       2.2956      0.00000
    304       2.4494      0.00000
    305       2.4936      0.00000
    306       2.5528      0.00000
    307       2.6028      0.00000
    308       2.6612      0.00000
    309       2.7039      0.00000
    310       2.7500      0.00000
    311       2.8251      0.00000
    312       2.8408      0.00000
    313       2.8757      0.00000
    314       2.9135      0.00000
    315       2.9183      0.00000
    316       3.0152      0.00000
    317       3.0193      0.00000
    318       3.0449      0.00000
    319       3.0732      0.00000
    320       3.1483      0.00000
    321       3.1535      0.00000
    322       3.1985      0.00000
    323       3.2470      0.00000
    324       3.3074      0.00000
    325       3.3520      0.00000
    326       3.3791      0.00000
    327       3.4177      0.00000
    328       3.4537      0.00000
    329       3.5132      0.00000
    330       3.5442      0.00000
    331       3.5818      0.00000
    332       3.6189      0.00000
    333       3.6239      0.00000
    334       3.6416      0.00000
    335       3.7028      0.00000
    336       3.7284      0.00000
    337       3.7292      0.00000
    338       3.7867      0.00000
    339       3.8010      0.00000
    340       3.8741      0.00000
    341       3.8823      0.00000
    342       3.8983      0.00000
    343       3.9144      0.00000
    344       3.9601      0.00000
    345       3.9673      0.00000
    346       4.0139      0.00000
    347       4.0260      0.00000
    348       4.0377      0.00000
    349       4.0734      0.00000
    350       4.1175      0.00000
    351       4.1482      0.00000
    352       4.1898      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.313   0.000  -0.003   0.002   0.000  -0.003   0.002
 -0.313  -1.853   0.000  -0.004   0.004   0.000  -0.004   0.004
  0.000   0.000 -17.285  -0.000  -0.000 -17.020  -0.000  -0.000
 -0.003  -0.004  -0.000 -17.302  -0.003  -0.000 -17.037  -0.002
  0.002   0.004  -0.000  -0.003 -17.302  -0.000  -0.002 -17.037
  0.000   0.000 -17.020  -0.000  -0.000 -16.752  -0.000  -0.000
 -0.003  -0.004  -0.000 -17.037  -0.002  -0.000 -16.768  -0.002
  0.002   0.004  -0.000  -0.002 -17.037  -0.000  -0.002 -16.768
 -0.000  -0.000   0.003   0.000   0.000   0.002   0.000   0.000
 -0.000  -0.000  -0.004   0.000   0.000  -0.004   0.000   0.000
 -0.004  -0.001  -0.000  -0.005  -0.002  -0.000  -0.005  -0.002
 -0.002  -0.000   0.000   0.003  -0.003   0.000   0.003  -0.003
 -0.007  -0.002  -0.000   0.000   0.004  -0.000   0.000   0.003
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.065   0.060   0.000   0.066  -0.061   0.000   0.000   0.003   0.002   0.005
 -0.006   0.206   0.000   0.143  -0.214   0.000  -0.106   0.175   0.000   0.000  -0.010  -0.008  -0.017
  0.000   0.000   4.033   0.000   0.000  -1.911   0.000   0.000  -0.071   0.082   0.000   0.000   0.000
 -0.065   0.143   0.000   2.724  -0.243   0.000  -0.801   0.211   0.000   0.000   0.017  -0.020  -0.051
  0.060  -0.214   0.000  -0.243   2.686   0.000   0.212  -0.761   0.000   0.000   0.033  -0.016  -0.006
  0.000   0.000  -1.911   0.000   0.000   1.804   0.000   0.000   0.059  -0.067   0.000   0.000   0.000
  0.066  -0.106   0.000  -0.801   0.212   0.000   0.887  -0.181   0.000   0.000  -0.007   0.014   0.044
 -0.061   0.175   0.000   0.211  -0.761   0.000  -0.181   0.846   0.000   0.000  -0.026   0.018  -0.000
  0.000   0.000  -0.071   0.000   0.000   0.059   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.082   0.000   0.000  -0.067   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.017   0.033   0.000  -0.007  -0.026   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.008   0.000  -0.020  -0.016   0.000   0.014   0.018   0.000   0.000  -0.001   0.002   0.001
  0.005  -0.017   0.000  -0.051  -0.006   0.000   0.044  -0.000   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196401
  Edisp (eV):   -8.21002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89364.32695 88432.80907************    -0.00000     0.00000   189.86576
  Hartree 98489.26476 98168.32044-86605.43971    -0.00000    -0.00000   168.69737
  E(xc)   -2501.06754 -2504.55173 -2505.85349    -0.00000     0.00000     0.07965
  Local  ************************178953.96282    -0.00000     0.00000  -347.61717
  n-local  -660.99270  -678.16239  -684.79492     0.00000    -0.00000    -2.89643
  augment   149.79003   159.60080   162.52764    -0.00000     0.00000    -1.97919
  Kinetic 10096.61051 10286.07661 10295.96698    -0.00000    -0.00000    -4.58770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.47956    -8.70193    -7.14540     0.00000     0.00000     0.08742
  -------------------------------------------------------------------------------------
  Total     -11.21668     3.96612    -3.84384     0.00000     0.00000     1.64972
  in kB      -4.87749     1.72464    -1.67147     0.00000     0.00000     0.71737
  external pressure =       -1.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.196E+03 0.671E-11 0.741E+03   -.195E+03 -.486E-12 -.742E+03   -.161E+01 0.000E+00 0.159E+01   0.591E-02 0.457E-12 0.332E-01
   -.148E+03 -.238E-11 -.182E+02   0.149E+03 -.974E-13 0.158E+02   -.845E+00 0.000E+00 0.242E+01   -.401E-01 0.169E-11 -.331E-01
   0.321E+02 -.620E+02 0.128E+03   -.319E+02 0.611E+02 -.133E+03   -.166E+00 0.885E+00 0.391E+01   -.881E-02 -.191E-01 -.315E-01
   0.321E+02 0.620E+02 0.128E+03   -.319E+02 -.611E+02 -.133E+03   -.166E+00 -.885E+00 0.391E+01   -.881E-02 0.191E-01 -.315E-01
   -.115E+03 0.793E-12 0.184E+02   0.113E+03 0.360E-13 -.206E+02   0.128E+01 0.000E+00 0.185E+01   0.318E-02 -.317E-12 -.320E-02
   0.164E+03 0.109E-11 0.114E+04   -.160E+03 0.888E-14 -.114E+04   -.389E+01 0.000E+00 -.557E+00   0.507E-02 -.257E-12 -.206E-01
   -.117E+03 -.123E+03 0.972E+03   0.117E+03 0.122E+03 -.972E+03   0.122E-01 0.804E+00 0.224E+00   0.290E-01 0.728E-02 0.441E-02
   -.117E+03 0.123E+03 0.972E+03   0.117E+03 -.122E+03 -.972E+03   0.122E-01 -.804E+00 0.224E+00   0.290E-01 -.728E-02 0.441E-02
   0.572E+01 -.159E+02 0.928E+02   -.623E+01 0.160E+02 -.945E+02   0.498E+00 -.905E-01 0.177E+01   0.190E-02 -.484E-02 0.402E-02
   0.572E+01 0.159E+02 0.928E+02   -.623E+01 -.160E+02 -.945E+02   0.498E+00 0.905E-01 0.177E+01   0.190E-02 0.484E-02 0.402E-02
   0.859E+01 -.211E+01 -.202E+03   -.961E+01 0.200E+01 0.202E+03   0.896E+00 0.126E+00 0.352E+00   -.460E-03 0.116E-02 0.800E-03
   0.859E+01 0.211E+01 -.202E+03   -.961E+01 -.200E+01 0.202E+03   0.896E+00 -.126E+00 0.352E+00   -.460E-03 -.116E-02 0.800E-03
   -.361E+01 -.718E-12 -.209E+03   0.423E+01 0.969E-14 0.208E+03   -.753E+00 0.000E+00 0.149E+01   0.147E-01 -.161E-12 0.222E-02
   0.114E+02 -.140E-12 -.270E+03   -.113E+02 -.262E-13 0.267E+03   0.215E-01 0.000E+00 0.327E+01   -.750E-02 0.354E-12 0.300E-02
   0.317E+01 -.158E+02 -.151E+03   -.260E+01 0.159E+02 0.151E+03   -.504E+00 -.960E-01 0.318E+00   -.325E-02 -.345E-03 -.463E-02
   0.317E+01 0.158E+02 -.151E+03   -.260E+01 -.159E+02 0.151E+03   -.504E+00 0.960E-01 0.318E+00   -.325E-02 0.345E-03 -.463E-02
   -.294E+00 0.421E+02 -.303E+03   0.343E+01 -.420E+02 0.298E+03   -.361E+01 -.519E+00 0.585E+01   0.326E-01 0.771E-02 0.392E-03
   -.294E+00 -.421E+02 -.303E+03   0.343E+01 0.420E+02 0.298E+03   -.361E+01 0.519E+00 0.585E+01   0.326E-01 -.771E-02 0.392E-03
   0.434E+00 0.202E+02 -.365E+03   -.708E+00 -.179E+02 0.364E+03   0.539E+00 -.197E+01 0.149E+01   -.325E-01 -.428E-02 -.121E-01
   0.434E+00 -.202E+02 -.365E+03   -.708E+00 0.179E+02 0.364E+03   0.539E+00 0.197E+01 0.149E+01   -.325E-01 0.428E-02 -.121E-01
   0.378E+02 0.144E+02 0.732E+03   -.387E+02 -.130E+02 -.736E+03   0.933E+00 -.164E+01 0.380E+01   -.767E-02 0.194E-01 0.394E-01
   0.378E+02 -.144E+02 0.732E+03   -.387E+02 0.130E+02 -.736E+03   0.933E+00 0.164E+01 0.380E+01   -.767E-02 -.194E-01 0.394E-01
   -.362E+02 0.478E+02 0.665E+03   0.375E+02 -.465E+02 -.669E+03   -.116E+01 -.147E+01 0.432E+01   0.128E-01 0.283E-01 -.232E-02
   -.362E+02 -.478E+02 0.665E+03   0.375E+02 0.465E+02 -.669E+03   -.116E+01 0.147E+01 0.432E+01   0.128E-01 -.283E-01 -.232E-02
   0.149E+03 0.269E-12 -.506E+02   -.149E+03 -.102E-12 0.502E+02   0.633E+00 0.000E+00 0.336E+00   -.212E-01 0.113E-11 -.221E-01
   0.593E+02 0.165E-11 -.820E+03   -.598E+02 -.238E-13 0.821E+03   0.317E+00 0.000E+00 -.704E+00   0.359E-01 0.170E-11 -.261E-02
   0.511E+02 -.101E+03 -.282E+03   -.515E+02 0.101E+03 0.281E+03   0.225E+00 -.200E+00 0.877E+00   0.219E-01 0.344E-02 0.228E-01
   0.511E+02 0.101E+03 -.282E+03   -.515E+02 -.101E+03 0.281E+03   0.225E+00 0.200E+00 0.877E+00   0.219E-01 -.344E-02 0.228E-01
   0.399E+02 -.192E-11 0.183E+03   -.384E+02 -.297E-12 -.188E+03   -.179E+01 0.000E+00 0.540E+01   0.268E-01 -.576E-12 -.388E-01
   0.450E+02 -.667E-12 0.632E+03   -.456E+02 -.395E-12 -.632E+03   0.589E+00 0.000E+00 0.442E+00   -.251E-01 -.412E-12 -.132E-01
   -.368E+02 -.760E+02 0.279E+03   0.363E+02 0.759E+02 -.280E+03   0.487E+00 0.147E+00 0.680E+00   0.440E-02 -.635E-02 -.913E-02
   -.368E+02 0.760E+02 0.279E+03   0.363E+02 -.759E+02 -.280E+03   0.487E+00 -.147E+00 0.680E+00   0.440E-02 0.635E-02 -.913E-02
   0.164E+02 -.136E+03 -.854E+03   -.148E+02 0.158E+03 0.890E+03   -.159E+01 -.222E+02 -.362E+02   -.405E-01 -.819E-02 -.197E-01
   0.164E+02 0.136E+03 -.854E+03   -.148E+02 -.158E+03 0.890E+03   -.159E+01 0.222E+02 -.362E+02   -.405E-01 0.819E-02 -.197E-01
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 -----------------------------------------------------------------------------------------------
   0.171E+02 0.581E-10 -.226E+03   -.213E-12 -.159E-12 0.342E-11   -.173E+02 0.000E+00 0.226E+03   0.114E+00 -.509E-11 0.722E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.45212      8.02780      1.57810        -0.166775      0.000000      0.008931
      4.34248      8.02780      5.44374         0.057787      0.000000      0.013792
      5.27458     13.11000      4.21181         0.140074     -0.077737     -0.047348
      5.27458      2.94560      4.21181         0.140074      0.077737     -0.047348
      1.34784      0.00000      5.11967        -0.253065      0.000000     -0.314254
      2.32381      0.00000     -0.00838         0.017000      0.000000     -0.051654
      2.92055      5.57251      1.16769         0.037897      0.061893     -0.029890
      2.92055     10.48309      1.16769         0.037897     -0.061893     -0.029890
      9.50453     11.93374      2.83679         0.008708      0.025981      0.113198
      9.50453      4.12186      2.83679         0.008708     -0.025981      0.113198
      1.27765     11.91974      8.55300        -0.139610      0.008808     -0.042341
      1.27765      4.13586      8.55300        -0.139610     -0.008808     -0.042341
      7.65137      0.00000      8.93875        -0.082339      0.000000      0.333278
      3.17750      8.02780      9.13703         0.055077      0.000000     -0.107570
      5.38844     12.67571      7.98389         0.163305     -0.017715      0.027347
      5.38844      3.37989      7.98389         0.163305      0.017715      0.027347
      8.47084     13.32123      7.25559        -0.514480     -0.329312      0.100624
      8.47084      2.73437      7.25559        -0.514480      0.329312      0.100624
      3.50215     10.77894      7.56416         0.226119      0.226283      0.143494
      3.50215      5.27666      7.56416         0.226119     -0.226283      0.143494
      9.30419      5.51479      0.57057         0.062913     -0.244378     -0.373711
      9.30419     10.54081      0.57057         0.062913      0.244378     -0.373711
      4.62785      2.77045      1.00827         0.223680     -0.160149     -0.168333
      4.62785     13.28515      1.00827         0.223680      0.160149     -0.168333
      1.11536      8.02780      5.45004         0.051083      0.000000     -0.081979
      8.32240      8.02780      9.97592        -0.155351      0.000000     -0.027334
      3.71535     14.23510      6.99807        -0.139047      0.197087     -0.072124
      3.71535      1.82050      6.99807        -0.139047     -0.197087     -0.072124
      7.08962      0.00000      4.74654        -0.216171      0.000000      0.274621
     -0.09720      0.00000      2.26086        -0.042837      0.000000     -0.218413
      5.47219      5.99880      3.59773         0.034941      0.077397     -0.030679
      5.47219     10.05680      3.59773         0.034941     -0.077397     -0.030679
      3.46102     11.65228      8.81151        -0.016600     -0.046470      0.059380
      3.46102      4.40332      8.81151        -0.016600      0.046470      0.059380
      8.95839     12.09392      7.99146         0.146528      0.059438      0.122138
      8.95839      3.96168      7.99146         0.146528     -0.059438      0.122138
      7.03666     13.10124      6.91004         0.053490      0.132085      0.033734
      7.03666      2.95436      6.91004         0.053490     -0.132085      0.033734
      8.51467     14.45708      8.28365         0.249601     -0.051731      0.045066
      8.51467      1.59852      8.28365         0.249601      0.051731      0.045066
      3.90898      9.40204      7.96754         0.038198     -0.077829     -0.035295
      3.90898      6.65356      7.96754         0.038198      0.077829     -0.035295
      2.12729     10.81938      7.02598        -0.189574     -0.003510     -0.168741
      2.12729      5.23622      7.02598        -0.189574      0.003510     -0.168741
      9.32931     13.65414      6.14795         0.102228      0.129329     -0.197059
      9.32931      2.40146      6.14795         0.102228     -0.129329     -0.197059
      4.54063     11.29795      6.65518        -0.130081     -0.057119      0.119974
      4.54063      4.75765      6.65518        -0.130081      0.057119      0.119974
      1.32552      8.02780      8.44406        -0.130488      0.000000      0.222760
      8.30087     10.94959      4.35489         0.070032      0.078070     -0.024680
      8.30087      5.10601      4.35489         0.070032     -0.078070     -0.024680
      1.45165     13.92264      9.04992        -0.014230     -0.130830      0.017866
      1.45165      2.13296      9.04992        -0.014230      0.130830      0.017866
      6.32330     10.94861      9.05424         0.042301      0.001014     -0.027799
      6.32330      5.10699      9.05424         0.042301     -0.001014     -0.027799
      1.57497     11.02995      4.01951        -0.090381     -0.173340      0.029983
      1.57497      5.02565      4.01951        -0.090381      0.173340      0.029983
      2.93092      8.02780      2.46383        -0.108831      0.000000      0.022717
      5.03092      4.04774      0.39879        -0.139187     -0.112739      0.130338
      5.03092     12.00786      0.39879        -0.139187      0.112739      0.130338
      9.56183      4.02881      0.77019         0.003624      0.057520      0.144904
      9.56183     12.02679      0.77019         0.003624     -0.057520      0.144904
      0.70973      6.07706     -0.33454         0.006111      0.079105      0.011090
      0.70973      9.97854     -0.33454         0.006111     -0.079105      0.011090
      7.92430      5.77763      0.14883         0.097806      0.089988     -0.016097
      7.92430     10.27797      0.14883         0.097806     -0.089988     -0.016097
      4.08531      1.83306      0.00724        -0.078262      0.043813      0.174784
      4.08531     14.22254      0.00724        -0.078262     -0.043813      0.174784
      5.77546      2.13233      1.75159        -0.173188      0.166532     -0.105370
      5.77546     13.92327      1.75159        -0.173188     -0.166532     -0.105370
      9.51284      6.05815      2.00096        -0.000676      0.095405      0.173987
      9.51284      9.99745      2.00096        -0.000676     -0.095405      0.173987
      3.55933      3.05210      2.07989         0.049075      0.001333      0.157235
      3.55933     13.00350      2.07989         0.049075     -0.001333      0.157235
      4.86927      8.02780     10.44228        -0.083965      0.000000     -0.049799
      6.16777      0.00000     10.40294        -0.156443      0.000000      0.300040
     -0.59465      0.00000     10.48921         0.124959      0.000000      0.412184
      1.26439      2.51895      3.03141         0.089775      0.196560      0.133954
      1.26439     13.53665      3.03141         0.089775     -0.196560      0.133954
      5.66657     13.47731      9.82773        -0.006145     -0.105383      0.171880
      5.66657      2.57829      9.82773        -0.006145      0.105383      0.171880
      0.75737     10.57185     10.00414         0.091670      0.226601     -0.020213
      0.75737      5.48375     10.00414         0.091670     -0.226601     -0.020213
      7.99864      2.69937      2.89602        -0.052065     -0.179812     -0.143763
      7.99864     13.35623      2.89602        -0.052065      0.179812     -0.143763
      5.91262      0.00000      7.98321         0.005288      0.000000     -0.315443
      1.20783      8.02780      7.43169         0.010892      0.000000     -0.242035
      0.41767      8.02780      8.86355         0.244337      0.000000     -0.175870
      7.35149     10.80705      4.07617        -0.061628     -0.040429      0.002191
      7.35149      5.24855      4.07617        -0.061628      0.040429      0.002191
      8.66830     10.05515      4.23660         0.107193     -0.159574      0.098479
      8.66830      6.00045      4.23660         0.107193      0.159574      0.098479
      2.16301     14.27049      8.44308         0.078565     -0.034350     -0.022499
      2.16301      1.78511      8.44308         0.078565      0.034350     -0.022499
      0.57744     14.33357      8.78876         0.003859     -0.093227     -0.036005
      0.57744      1.72203      8.78876         0.003859      0.093227     -0.036005
      7.26909     10.78144      8.86346        -0.026409      0.143679     -0.126465
      7.26909      5.27416      8.86346        -0.026409     -0.143679     -0.126465
      5.88055     10.07793      9.01231         0.013792      0.152079     -0.075818
      5.88055      5.97767      9.01231         0.013792     -0.152079     -0.075818
      1.41581     10.16767      4.47189        -0.012178      0.033963     -0.121423
      1.41581      5.88793      4.47189        -0.012178     -0.033963     -0.121423
      1.99918     11.58423      4.69419        -0.038288      0.086118      0.008436
      1.99918      4.47137      4.69419        -0.038288     -0.086118      0.008436
      2.24667      8.02780      3.16471         0.065313      0.000000     -0.101213
      3.80430      8.02780      2.89907         0.046279      0.000000     -0.084362
      4.67706      8.02780     11.39911         0.028814      0.000000      0.108966
      5.86131      8.02780     10.35201        -0.016256      0.000000     -0.099731
      5.40963      0.00000      8.84074        -0.155665      0.000000     -0.183203
     -0.87871      0.00000     11.41875        -0.036746      0.000000     -0.088823
      5.57690      0.00000     11.17391         0.342100      0.000000      0.015607
      0.37687      0.00000     10.47237         0.056630      0.000000     -0.011473
      2.16502      2.68965      2.57017         0.066840      0.060460     -0.016547
      2.16502     13.36595      2.57017         0.066840     -0.060460     -0.016547
      0.86868      1.76520      2.53171        -0.022596     -0.133476      0.102844
      0.86868     14.29040      2.53171        -0.022596      0.133476      0.102844
      5.87523     12.84511     10.53907         0.006554      0.053193     -0.220811
      5.87523      3.21049     10.53907         0.006554     -0.053193     -0.220811
      5.87791     14.40515     10.13711         0.031202      0.238636     -0.062241
      5.87791      1.65045     10.13711         0.031202     -0.238636     -0.062241
      0.08319      9.86098      9.86656        -0.213048     -0.057269      0.043400
      0.08319      6.19462      9.86656        -0.213048      0.057269      0.043400
      1.38834     10.19187     10.64327         0.108272      0.004851      0.095189
      1.38834      5.86373     10.64327         0.108272     -0.004851      0.095189
      8.39590      1.80983      2.71839        -0.135161      0.141601      0.089210
      8.39590     14.24577      2.71839        -0.135161     -0.141601      0.089210
      7.20818      2.68793      2.25293         0.031103      0.000942      0.048040
      7.20818     13.36767      2.25293         0.031103     -0.000942      0.048040
      6.77573      0.00000      6.00012         0.207819      0.000000     -0.287916
      5.26447      0.00000      7.24349        -0.093683      0.000000      0.301151
 -----------------------------------------------------------------------------------
    total drift:                               -0.026825      0.000000      0.037008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.3792848022 eV

  energy  without entropy=     -669.3346977854  energy(sigma->0) =     -669.35699129
 
 d Force = 0.3756502E-01[-0.516E-02, 0.803E-01]  d Energy = 0.3842456E-01-0.860E-03
 d Force =-0.1483586E+02[-0.145E+02,-0.152E+02]  d Ewald  =-0.1483376E+02-0.210E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2249575E-02  (-0.3562930E+01)
 number of electron     560.0000019 magnetization 
 augmentation part       34.7032492 magnetization 

  free energy =  -0.661166172757E+03  energy without entropy=  -0.661131408092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2437702E+00  (-0.3039086E+00)
 number of electron     560.0000015 magnetization 
 augmentation part       34.3574321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2294
  0.2294

  free energy =  -0.661409942994E+03  energy without entropy=  -0.661353161369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1390935E+00  (-0.3543718E+00)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6962537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4848
  0.8164  0.1533

  free energy =  -0.661270849445E+03  energy without entropy=  -0.661233067275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.7164110E-02  (-0.1238045E-01)
 number of electron     560.0000020 magnetization 
 augmentation part       34.7551352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4518
  0.8790  0.3035  0.1729

  free energy =  -0.661263685335E+03  energy without entropy=  -0.661247697937E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1006499E-01  (-0.8735166E-02)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6126085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7003
  1.4370  1.0495  0.1573  0.1573

  free energy =  -0.661253620344E+03  energy without entropy=  -0.661207154229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3903224E-02  (-0.3806570E-01)
 number of electron     560.0000018 magnetization 
 augmentation part       34.6194995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7437
  1.7796  0.9751  0.6581  0.1528  0.1528

  free energy =  -0.661249717119E+03  energy without entropy=  -0.661206410607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.8453681E-02  (-0.5439027E-02)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6711732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8176
  2.1970  0.8566  0.7729  0.7729  0.1532  0.1532

  free energy =  -0.661241263438E+03  energy without entropy=  -0.661201850305E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.9069454E-03  (-0.1764447E-03)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6711732 magnetization 

  free energy =  -0.661240356493E+03  energy without entropy=  -0.661195656235E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4178       2 -39.1130       3 -38.5013       4 -38.5013       5 -39.9178
       6 -37.9984       7 -37.2392       8 -37.2392       9 -41.6814      10 -41.6814
      11 -44.7423      12 -44.7423      13 -44.4204      14 -44.9863      15 -44.4727
      16 -44.4727      17 -99.5338      18 -99.5338      19-100.0999      20-100.0999
      21 -96.0353      22 -96.0353      23 -96.0972      24 -96.0972      25 -96.9132
      26 -98.2972      27 -98.1505      28 -98.1505      29 -99.0143      30 -96.5140
      31 -95.8367      32 -95.8367      33 -79.6808      34 -79.6808      35 -79.2163
      36 -79.2163      37 -79.3154      38 -79.3154      39 -79.4370      40 -79.4370
      41 -79.9726      42 -79.9726      43 -79.6425      44 -79.6425      45 -78.6294
      46 -78.6294      47 -79.5699      48 -79.5699      49 -79.8365      50 -77.9694
      51 -77.9694      52 -80.3418      53 -80.3418      54 -80.4222      55 -80.4222
      56 -78.4857      57 -78.4857      58 -77.8434      59 -75.5524      60 -75.5524
      61 -75.8555      62 -75.8555      63 -75.6405      64 -75.6405      65 -75.6284
      66 -75.6284      67 -75.7196      68 -75.7196      69 -75.8824      70 -75.8824
      71 -75.8981      72 -75.8981      73 -76.0073      74 -76.0073      75 -81.3360
      76 -79.1389      77 -81.4616      78 -77.5313      79 -77.5313      80 -80.4801
      81 -80.4801      82 -80.9829      83 -80.9829      84 -77.4068      85 -77.4068
      86 -80.1967      87 -42.3075      88 -43.3092      89 -41.1332      90 -41.1332
      91 -41.9132      92 -41.9132      93 -43.5560      94 -43.5560      95 -43.5945
      96 -43.5945      97 -43.9569      98 -43.9569      99 -44.1985     100 -44.1985
     101 -42.0135     102 -42.0135     103 -42.4395     104 -42.4395     105 -41.7288
     106 -41.8303     107 -44.9780     108 -44.4629     109 -43.6449     110 -45.3806
     111 -43.9443     112 -45.3582     113 -40.1575     114 -40.1575     115 -41.2018
     116 -41.2018     117 -44.4749     118 -44.4749     119 -43.4898     120 -43.4898
     121 -44.1084     122 -44.1084     123 -44.7410     124 -44.7410     125 -41.2070
     126 -41.2070     127 -40.1674     128 -40.1674     129 -42.7071     130 -43.7688
 
 
 
 E-fermi :  -1.9341     XC(G=0):  -4.2057     alpha+bet : -3.1975

 Fermi energy:        -1.9340796582

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6006      2.00000
      2     -31.8451      2.00000
      3     -31.2267      2.00000
      4     -31.2267      2.00000
      5     -30.7137      2.00000
      6     -30.1341      2.00000
      7     -29.9669      2.00000
      8     -29.9658      2.00000
      9     -28.6502      2.00000
     10     -28.6417      2.00000
     11     -27.8743      2.00000
     12     -27.8695      2.00000
     13     -26.2061      2.00000
     14     -25.8182      2.00000
     15     -25.5626      2.00000
     16     -25.5526      2.00000
     17     -25.2250      2.00000
     18     -25.1604      2.00000
     19     -25.0333      2.00000
     20     -24.9825      2.00000
     21     -24.9249      2.00000
     22     -24.9201      2.00000
     23     -24.8677      2.00000
     24     -24.6359      2.00000
     25     -24.5968      2.00000
     26     -24.4933      2.00000
     27     -24.4781      2.00000
     28     -24.4771      2.00000
     29     -24.4429      2.00000
     30     -24.4427      2.00000
     31     -24.4350      2.00000
     32     -24.2609      2.00000
     33     -24.0924      2.00000
     34     -24.0905      2.00000
     35     -23.8803      2.00000
     36     -23.8772      2.00000
     37     -23.6604      2.00000
     38     -23.6380      2.00000
     39     -23.5719      2.00000
     40     -23.5606      2.00000
     41     -23.1783      2.00000
     42     -23.1768      2.00000
     43     -23.1107      2.00000
     44     -22.6528      2.00000
     45     -22.6525      2.00000
     46     -22.5517      2.00000
     47     -22.1847      2.00000
     48     -22.1733      2.00000
     49     -21.9996      2.00000
     50     -21.9975      2.00000
     51     -20.4394      2.00000
     52     -20.4370      2.00000
     53     -20.3755      2.00000
     54     -20.3733      2.00000
     55     -20.3675      2.00000
     56     -20.3674      2.00000
     57     -20.2804      2.00000
     58     -20.2790      2.00000
     59     -20.1357      2.00000
     60     -20.1350      2.00000
     61     -19.9991      2.00000
     62     -19.9947      2.00000
     63     -19.1400      2.00000
     64     -17.8334      2.00000
     65     -17.7771      2.00000
     66     -17.7332      2.00000
     67     -16.4570      2.00000
     68     -16.2869      2.00000
     69     -16.1128      2.00000
     70     -16.0315      2.00000
     71     -15.9317      2.00000
     72     -15.6922      2.00000
     73     -15.6449      2.00000
     74     -15.3967      2.00000
     75     -15.1230      2.00000
     76     -15.1204      2.00000
     77     -14.7671      2.00000
     78     -14.7642      2.00000
     79     -14.7134      2.00000
     80     -14.7106      2.00000
     81     -14.6609      2.00000
     82     -14.6594      2.00000
     83     -14.2997      2.00000
     84     -14.2967      2.00000
     85     -14.2687      2.00000
     86     -14.1893      2.00000
     87     -14.1687      2.00000
     88     -13.9968      2.00000
     89     -13.9430      2.00000
     90     -13.8435      2.00000
     91     -13.6809      2.00000
     92     -13.6793      2.00000
     93     -13.6446      2.00000
     94     -13.5701      2.00000
     95     -13.5539      2.00000
     96     -13.5481      2.00000
     97     -13.5169      2.00000
     98     -13.4886      2.00000
     99     -13.4713      2.00000
    100     -13.4075      2.00000
    101     -13.4049      2.00000
    102     -13.3299      2.00000
    103     -13.2921      2.00000
    104     -13.2668      2.00000
    105     -12.9563      2.00000
    106     -12.9518      2.00000
    107     -12.8721      2.00000
    108     -12.8297      2.00000
    109     -12.8192      2.00000
    110     -12.2671      2.00000
    111     -12.0362      2.00000
    112     -11.9115      2.00000
    113     -11.6821      2.00000
    114     -11.6362      2.00000
    115     -11.6049      2.00000
    116     -11.4774      2.00000
    117     -11.3904      2.00000
    118     -11.3699      2.00000
    119     -11.3036      2.00000
    120     -11.2873      2.00000
    121     -11.1155      2.00000
    122     -11.0361      2.00000
    123     -10.8814      2.00000
    124     -10.8792      2.00000
    125     -10.8235      2.00000
    126     -10.8184      2.00000
    127     -10.6149      2.00000
    128     -10.5927      2.00000
    129     -10.4937      2.00000
    130     -10.4644      2.00000
    131     -10.4420      2.00000
    132     -10.4034      2.00000
    133     -10.3353      2.00000
    134     -10.3166      2.00000
    135     -10.2347      2.00000
    136     -10.2324      2.00000
    137     -10.0954      2.00000
    138      -9.9156      2.00000
    139      -9.8767      2.00000
    140      -9.8591      2.00000
    141      -9.7553      2.00000
    142      -9.7142      2.00000
    143      -9.6728      2.00000
    144      -9.6384      2.00000
    145      -9.6100      2.00000
    146      -9.5134      2.00000
    147      -9.4982      2.00000
    148      -9.4818      2.00000
    149      -9.2829      2.00000
    150      -9.1218      2.00000
    151      -9.1201      2.00000
    152      -8.7670      2.00000
    153      -8.7298      2.00000
    154      -8.5259      2.00000
    155      -8.5015      2.00000
    156      -8.4044      2.00000
    157      -8.3831      2.00000
    158      -8.3256      2.00000
    159      -8.2595      2.00000
    160      -8.2549      2.00000
    161      -8.1680      2.00000
    162      -8.1281      2.00000
    163      -8.0589      2.00000
    164      -8.0551      2.00000
    165      -7.9708      2.00000
    166      -7.9695      2.00000
    167      -7.9354      2.00000
    168      -7.9148      2.00000
    169      -7.8648      2.00000
    170      -7.8059      2.00000
    171      -7.8015      2.00000
    172      -7.7886      2.00000
    173      -7.7586      2.00000
    174      -7.7162      2.00000
    175      -7.6613      2.00000
    176      -7.6311      2.00000
    177      -7.5910      2.00000
    178      -7.5552      2.00000
    179      -7.5064      2.00000
    180      -7.4631      2.00000
    181      -7.4605      2.00000
    182      -7.3631      2.00000
    183      -7.3506      2.00000
    184      -7.3085      2.00000
    185      -7.2989      2.00000
    186      -7.2421      2.00000
    187      -7.2378      2.00000
    188      -7.2150      2.00000
    189      -7.1828      2.00000
    190      -7.1450      2.00000
    191      -7.1433      2.00000
    192      -7.1170      2.00000
    193      -7.1110      2.00000
    194      -7.0861      2.00000
    195      -7.0815      2.00000
    196      -7.0450      2.00000
    197      -6.8403      2.00000
    198      -6.7941      2.00000
    199      -6.7045      2.00000
    200      -6.6873      2.00000
    201      -6.6477      2.00000
    202      -6.6013      2.00000
    203      -6.5626      2.00000
    204      -6.5247      2.00000
    205      -6.4999      2.00000
    206      -6.4208      2.00000
    207      -6.4031      2.00000
    208      -6.3262      2.00000
    209      -6.2807      2.00000
    210      -6.2534      2.00000
    211      -6.2490      2.00000
    212      -6.1270      2.00000
    213      -6.1099      2.00000
    214      -6.0297      2.00000
    215      -5.9953      2.00000
    216      -5.9717      2.00000
    217      -5.9128      2.00000
    218      -5.8752      2.00000
    219      -5.8277      2.00000
    220      -5.8074      2.00000
    221      -5.7618      2.00000
    222      -5.7373      2.00000
    223      -5.5494      2.00000
    224      -5.5406      2.00000
    225      -5.5184      2.00000
    226      -5.5105      2.00000
    227      -5.3785      2.00000
    228      -5.3464      2.00000
    229      -5.3232      2.00000
    230      -5.2693      2.00000
    231      -5.2448      2.00000
    232      -5.1215      2.00000
    233      -5.0841      2.00000
    234      -4.8449      2.00000
    235      -4.8265      2.00000
    236      -4.7806      2.00000
    237      -4.7540      2.00000
    238      -4.6678      2.00000
    239      -4.6535      2.00000
    240      -4.5710      2.00000
    241      -4.5339      2.00000
    242      -4.4663      2.00000
    243      -4.4383      2.00000
    244      -4.4185      2.00000
    245      -4.3824      2.00000
    246      -4.2818      2.00000
    247      -4.2713      2.00000
    248      -4.2446      2.00000
    249      -4.1900      2.00000
    250      -4.1792      2.00000
    251      -4.1351      2.00000
    252      -4.1230      2.00000
    253      -4.0259      2.00000
    254      -4.0058      2.00000
    255      -4.0058      2.00000
    256      -3.9374      2.00000
    257      -3.9326      2.00000
    258      -3.9070      2.00000
    259      -3.8593      2.00000
    260      -3.8592      2.00000
    261      -3.8464      2.00000
    262      -3.7777      2.00000
    263      -3.6948      2.00000
    264      -3.6438      2.00000
    265      -3.6228      2.00000
    266      -3.5203      2.00000
    267      -3.4860      2.00000
    268      -3.4054      2.00000
    269      -2.4501      2.00000
    270      -2.3981      2.00000
    271      -2.3351      2.00000
    272      -2.3101      2.00000
    273      -2.2137      2.00000
    274      -2.1919      2.00000
    275      -2.1021      2.00000
    276      -2.0933      1.99999
    277      -2.0487      1.99881
    278      -2.0129      1.97414
    279      -1.9936      1.90790
    280      -1.9551      1.44801
    281      -1.9450      1.24187
    282      -0.8453      0.00000
    283      -0.2327      0.00000
    284       0.1225      0.00000
    285       0.3466      0.00000
    286       0.5516      0.00000
    287       0.6445      0.00000
    288       0.7261      0.00000
    289       0.8640      0.00000
    290       1.2172      0.00000
    291       1.2296      0.00000
    292       1.4522      0.00000
    293       1.5359      0.00000
    294       1.5469      0.00000
    295       1.7369      0.00000
    296       1.9122      0.00000
    297       1.9572      0.00000
    298       1.9693      0.00000
    299       2.0295      0.00000
    300       2.1298      0.00000
    301       2.2574      0.00000
    302       2.2848      0.00000
    303       2.3448      0.00000
    304       2.3606      0.00000
    305       2.5455      0.00000
    306       2.5501      0.00000
    307       2.5754      0.00000
    308       2.6279      0.00000
    309       2.6447      0.00000
    310       2.7024      0.00000
    311       2.7330      0.00000
    312       2.7971      0.00000
    313       2.8735      0.00000
    314       2.9010      0.00000
    315       2.9399      0.00000
    316       3.0471      0.00000
    317       3.0884      0.00000
    318       3.0965      0.00000
    319       3.1528      0.00000
    320       3.1762      0.00000
    321       3.1883      0.00000
    322       3.2014      0.00000
    323       3.2953      0.00000
    324       3.3235      0.00000
    325       3.3520      0.00000
    326       3.4070      0.00000
    327       3.4313      0.00000
    328       3.5095      0.00000
    329       3.5546      0.00000
    330       3.5682      0.00000
    331       3.6150      0.00000
    332       3.6288      0.00000
    333       3.6531      0.00000
    334       3.7076      0.00000
    335       3.7096      0.00000
    336       3.7420      0.00000
    337       3.7629      0.00000
    338       3.8173      0.00000
    339       3.8459      0.00000
    340       3.8741      0.00000
    341       3.8940      0.00000
    342       3.9459      0.00000
    343       3.9514      0.00000
    344       3.9767      0.00000
    345       4.0074      0.00000
    346       4.0423      0.00000
    347       4.0720      0.00000
    348       4.1419      0.00000
    349       4.1515      0.00000
    350       4.1708      0.00000
    351       4.2431      0.00000
    352       4.3027      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6006      2.00000
      2     -31.8451      2.00000
      3     -31.2267      2.00000
      4     -31.2267      2.00000
      5     -30.7137      2.00000
      6     -30.1341      2.00000
      7     -29.9669      2.00000
      8     -29.9658      2.00000
      9     -28.6502      2.00000
     10     -28.6416      2.00000
     11     -27.8744      2.00000
     12     -27.8696      2.00000
     13     -26.2061      2.00000
     14     -25.8182      2.00000
     15     -25.5626      2.00000
     16     -25.5527      2.00000
     17     -25.2250      2.00000
     18     -25.1604      2.00000
     19     -25.0329      2.00000
     20     -24.9819      2.00000
     21     -24.9255      2.00000
     22     -24.9207      2.00000
     23     -24.8676      2.00000
     24     -24.6357      2.00000
     25     -24.5965      2.00000
     26     -24.4930      2.00000
     27     -24.4783      2.00000
     28     -24.4773      2.00000
     29     -24.4425      2.00000
     30     -24.4423      2.00000
     31     -24.4347      2.00000
     32     -24.2608      2.00000
     33     -24.0927      2.00000
     34     -24.0908      2.00000
     35     -23.8802      2.00000
     36     -23.8771      2.00000
     37     -23.6605      2.00000
     38     -23.6381      2.00000
     39     -23.5719      2.00000
     40     -23.5606      2.00000
     41     -23.1784      2.00000
     42     -23.1769      2.00000
     43     -23.1107      2.00000
     44     -22.6529      2.00000
     45     -22.6525      2.00000
     46     -22.5517      2.00000
     47     -22.2026      2.00000
     48     -22.1914      2.00000
     49     -21.9791      2.00000
     50     -21.9769      2.00000
     51     -20.4394      2.00000
     52     -20.4369      2.00000
     53     -20.3742      2.00000
     54     -20.3712      2.00000
     55     -20.3670      2.00000
     56     -20.3662      2.00000
     57     -20.2800      2.00000
     58     -20.2787      2.00000
     59     -20.1426      2.00000
     60     -20.1414      2.00000
     61     -19.9992      2.00000
     62     -19.9947      2.00000
     63     -19.1401      2.00000
     64     -17.8340      2.00000
     65     -17.7769      2.00000
     66     -17.7336      2.00000
     67     -16.4569      2.00000
     68     -16.2865      2.00000
     69     -16.1126      2.00000
     70     -16.0318      2.00000
     71     -15.9315      2.00000
     72     -15.6926      2.00000
     73     -15.6448      2.00000
     74     -15.3971      2.00000
     75     -15.1220      2.00000
     76     -15.1204      2.00000
     77     -14.7670      2.00000
     78     -14.7643      2.00000
     79     -14.7118      2.00000
     80     -14.7093      2.00000
     81     -14.6609      2.00000
     82     -14.6593      2.00000
     83     -14.2997      2.00000
     84     -14.2907      2.00000
     85     -14.2674      2.00000
     86     -14.1893      2.00000
     87     -14.1691      2.00000
     88     -13.9703      2.00000
     89     -13.9483      2.00000
     90     -13.8633      2.00000
     91     -13.6875      2.00000
     92     -13.6799      2.00000
     93     -13.6449      2.00000
     94     -13.5689      2.00000
     95     -13.5534      2.00000
     96     -13.5482      2.00000
     97     -13.5112      2.00000
     98     -13.4895      2.00000
     99     -13.4712      2.00000
    100     -13.4074      2.00000
    101     -13.4050      2.00000
    102     -13.3297      2.00000
    103     -13.2954      2.00000
    104     -13.2650      2.00000
    105     -12.9249      2.00000
    106     -12.9218      2.00000
    107     -12.9045      2.00000
    108     -12.8580      2.00000
    109     -12.8342      2.00000
    110     -12.2706      2.00000
    111     -12.0229      2.00000
    112     -11.9335      2.00000
    113     -11.6841      2.00000
    114     -11.6503      2.00000
    115     -11.6289      2.00000
    116     -11.5443      2.00000
    117     -11.3792      2.00000
    118     -11.3680      2.00000
    119     -11.2495      2.00000
    120     -11.2121      2.00000
    121     -11.0626      2.00000
    122     -11.0136      2.00000
    123     -10.8863      2.00000
    124     -10.8256      2.00000
    125     -10.7436      2.00000
    126     -10.7141      2.00000
    127     -10.6472      2.00000
    128     -10.6184      2.00000
    129     -10.4804      2.00000
    130     -10.4471      2.00000
    131     -10.4349      2.00000
    132     -10.3995      2.00000
    133     -10.3506      2.00000
    134     -10.3246      2.00000
    135     -10.2753      2.00000
    136     -10.2342      2.00000
    137     -10.2210      2.00000
    138     -10.1112      2.00000
    139     -10.0776      2.00000
    140      -9.9058      2.00000
    141      -9.8793      2.00000
    142      -9.8597      2.00000
    143      -9.6727      2.00000
    144      -9.6598      2.00000
    145      -9.5689      2.00000
    146      -9.4976      2.00000
    147      -9.4852      2.00000
    148      -9.0860      2.00000
    149      -9.0806      2.00000
    150      -9.0655      2.00000
    151      -9.0400      2.00000
    152      -8.8037      2.00000
    153      -8.7753      2.00000
    154      -8.4802      2.00000
    155      -8.3943      2.00000
    156      -8.3896      2.00000
    157      -8.3873      2.00000
    158      -8.3687      2.00000
    159      -8.3235      2.00000
    160      -8.2810      2.00000
    161      -8.2019      2.00000
    162      -8.1812      2.00000
    163      -8.1447      2.00000
    164      -8.0539      2.00000
    165      -8.0350      2.00000
    166      -8.0102      2.00000
    167      -7.9194      2.00000
    168      -7.8557      2.00000
    169      -7.8373      2.00000
    170      -7.8299      2.00000
    171      -7.7744      2.00000
    172      -7.7217      2.00000
    173      -7.6743      2.00000
    174      -7.6731      2.00000
    175      -7.6417      2.00000
    176      -7.6276      2.00000
    177      -7.6012      2.00000
    178      -7.5951      2.00000
    179      -7.5858      2.00000
    180      -7.5109      2.00000
    181      -7.4079      2.00000
    182      -7.3591      2.00000
    183      -7.3510      2.00000
    184      -7.3112      2.00000
    185      -7.2968      2.00000
    186      -7.2826      2.00000
    187      -7.2352      2.00000
    188      -7.2007      2.00000
    189      -7.1756      2.00000
    190      -7.1459      2.00000
    191      -7.1288      2.00000
    192      -7.1209      2.00000
    193      -7.1195      2.00000
    194      -7.0983      2.00000
    195      -7.0937      2.00000
    196      -7.0501      2.00000
    197      -6.8267      2.00000
    198      -6.7958      2.00000
    199      -6.6948      2.00000
    200      -6.6917      2.00000
    201      -6.6415      2.00000
    202      -6.6094      2.00000
    203      -6.5595      2.00000
    204      -6.5179      2.00000
    205      -6.4983      2.00000
    206      -6.4160      2.00000
    207      -6.4059      2.00000
    208      -6.3517      2.00000
    209      -6.2889      2.00000
    210      -6.2748      2.00000
    211      -6.2423      2.00000
    212      -6.1252      2.00000
    213      -6.1093      2.00000
    214      -6.0403      2.00000
    215      -5.9962      2.00000
    216      -5.9710      2.00000
    217      -5.9258      2.00000
    218      -5.8587      2.00000
    219      -5.8213      2.00000
    220      -5.8043      2.00000
    221      -5.7478      2.00000
    222      -5.7348      2.00000
    223      -5.5506      2.00000
    224      -5.5444      2.00000
    225      -5.5037      2.00000
    226      -5.5015      2.00000
    227      -5.3707      2.00000
    228      -5.3311      2.00000
    229      -5.3118      2.00000
    230      -5.2672      2.00000
    231      -5.2496      2.00000
    232      -5.1120      2.00000
    233      -5.0754      2.00000
    234      -4.8620      2.00000
    235      -4.8262      2.00000
    236      -4.8232      2.00000
    237      -4.7831      2.00000
    238      -4.7220      2.00000
    239      -4.6778      2.00000
    240      -4.5708      2.00000
    241      -4.5227      2.00000
    242      -4.4383      2.00000
    243      -4.4357      2.00000
    244      -4.3986      2.00000
    245      -4.3624      2.00000
    246      -4.2797      2.00000
    247      -4.2506      2.00000
    248      -4.2373      2.00000
    249      -4.2067      2.00000
    250      -4.1769      2.00000
    251      -4.1504      2.00000
    252      -4.1127      2.00000
    253      -4.0301      2.00000
    254      -4.0098      2.00000
    255      -3.9970      2.00000
    256      -3.9338      2.00000
    257      -3.9258      2.00000
    258      -3.9042      2.00000
    259      -3.8901      2.00000
    260      -3.8894      2.00000
    261      -3.8499      2.00000
    262      -3.7944      2.00000
    263      -3.6920      2.00000
    264      -3.6614      2.00000
    265      -3.6444      2.00000
    266      -3.5169      2.00000
    267      -3.4848      2.00000
    268      -3.4117      2.00000
    269      -2.4506      2.00000
    270      -2.3978      2.00000
    271      -2.3346      2.00000
    272      -2.3108      2.00000
    273      -2.1907      2.00000
    274      -2.1720      2.00000
    275      -2.1066      2.00000
    276      -2.0954      1.99999
    277      -2.0554      1.99940
    278      -2.0171      1.98108
    279      -1.9971      1.92545
    280      -1.9592      1.52334
    281      -1.7805      0.00001
    282      -0.6354      0.00000
    283      -0.2681      0.00000
    284      -0.1488      0.00000
    285      -0.0777      0.00000
    286       0.3960      0.00000
    287       0.8110      0.00000
    288       0.9220      0.00000
    289       1.1426      0.00000
    290       1.2065      0.00000
    291       1.3297      0.00000
    292       1.4420      0.00000
    293       1.4940      0.00000
    294       1.5543      0.00000
    295       1.7757      0.00000
    296       1.7886      0.00000
    297       1.9930      0.00000
    298       2.0621      0.00000
    299       2.1123      0.00000
    300       2.2188      0.00000
    301       2.2918      0.00000
    302       2.3007      0.00000
    303       2.3210      0.00000
    304       2.4565      0.00000
    305       2.4997      0.00000
    306       2.5687      0.00000
    307       2.6155      0.00000
    308       2.6615      0.00000
    309       2.7094      0.00000
    310       2.7598      0.00000
    311       2.8389      0.00000
    312       2.8454      0.00000
    313       2.8946      0.00000
    314       2.9284      0.00000
    315       2.9329      0.00000
    316       3.0148      0.00000
    317       3.0202      0.00000
    318       3.0463      0.00000
    319       3.0763      0.00000
    320       3.1553      0.00000
    321       3.1573      0.00000
    322       3.2070      0.00000
    323       3.2477      0.00000
    324       3.3300      0.00000
    325       3.3581      0.00000
    326       3.3892      0.00000
    327       3.4237      0.00000
    328       3.4591      0.00000
    329       3.5219      0.00000
    330       3.5610      0.00000
    331       3.5947      0.00000
    332       3.6112      0.00000
    333       3.6267      0.00000
    334       3.6477      0.00000
    335       3.7134      0.00000
    336       3.7187      0.00000
    337       3.7245      0.00000
    338       3.7884      0.00000
    339       3.8010      0.00000
    340       3.8723      0.00000
    341       3.8792      0.00000
    342       3.9031      0.00000
    343       3.9289      0.00000
    344       3.9627      0.00000
    345       3.9765      0.00000
    346       4.0257      0.00000
    347       4.0325      0.00000
    348       4.0393      0.00000
    349       4.0663      0.00000
    350       4.1170      0.00000
    351       4.1481      0.00000
    352       4.1933      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.310  -0.000  -0.003   0.002  -0.000  -0.003   0.002
 -0.310  -1.855  -0.000  -0.004   0.004  -0.000  -0.004   0.004
 -0.000  -0.000 -17.282  -0.000  -0.000 -17.017  -0.000  -0.000
 -0.003  -0.004  -0.000 -17.299  -0.003  -0.000 -17.034  -0.003
  0.002   0.004  -0.000  -0.003 -17.299  -0.000  -0.003 -17.033
 -0.000  -0.000 -17.017  -0.000  -0.000 -16.749  -0.000  -0.000
 -0.003  -0.004  -0.000 -17.034  -0.003  -0.000 -16.765  -0.003
  0.002   0.004  -0.000  -0.003 -17.033  -0.000  -0.003 -16.764
 -0.000  -0.000   0.003   0.000  -0.000   0.003   0.000  -0.000
 -0.000  -0.000  -0.004  -0.000   0.000  -0.004  -0.000   0.000
 -0.004  -0.001   0.000  -0.005  -0.002   0.000  -0.005  -0.002
 -0.002  -0.000   0.000   0.003  -0.003   0.000   0.003  -0.003
 -0.007  -0.001  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.065   0.061   0.000   0.066  -0.062   0.000   0.000   0.003   0.002   0.005
 -0.006   0.205   0.000   0.139  -0.216   0.000  -0.102   0.176   0.000   0.000  -0.010  -0.009  -0.016
  0.000   0.000   4.014   0.000   0.000  -1.892   0.000   0.000  -0.071   0.080   0.000   0.000   0.000
 -0.065   0.139   0.000   2.722  -0.249   0.000  -0.799   0.216   0.000   0.000   0.018  -0.019  -0.050
  0.061  -0.216   0.000  -0.249   2.701   0.000   0.216  -0.774   0.000   0.000   0.033  -0.016  -0.007
  0.000   0.000  -1.892   0.000   0.000   1.786   0.000   0.000   0.059  -0.065   0.000   0.000   0.000
  0.066  -0.102   0.000  -0.799   0.216   0.000   0.885  -0.183   0.000   0.000  -0.007   0.013   0.044
 -0.062   0.176   0.000   0.216  -0.774   0.000  -0.183   0.856   0.000   0.000  -0.026   0.019   0.000
  0.000   0.000  -0.071   0.000   0.000   0.059   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.080   0.000   0.000  -0.065   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.018   0.033   0.000  -0.007  -0.026   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.009   0.000  -0.019  -0.016   0.000   0.013   0.019   0.000   0.000  -0.001   0.002   0.001
  0.005  -0.016   0.000  -0.050  -0.007   0.000   0.044   0.000   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196456
  Edisp (eV):   -8.20987

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89351.45680 88406.97572************     0.00000     0.00000   205.98844
  Hartree 98474.15792 98143.39020-86575.90509    -0.00000    -0.00000   177.52086
  E(xc)   -2501.25170 -2504.74717 -2506.06709     0.00000    -0.00000     0.09872
  Local  ************************178893.72530    -0.00000     0.00000  -372.00236
  n-local  -660.90754  -677.84876  -684.72834     0.00000     0.00000    -2.43328
  augment   149.81750   159.60206   162.43110    -0.00000     0.00000    -1.90246
  Kinetic 10097.50776 10285.82692 10295.55297     0.00000    -0.00000    -4.77452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.48422    -8.71217    -7.14642     0.00000    -0.00000     0.08099
  -------------------------------------------------------------------------------------
  Total     -11.78092     4.26483    -4.49135     0.00000     0.00000     2.57639
  in kB      -5.12285     1.85453    -1.95303     0.00000     0.00000     1.12032
  external pressure =       -1.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.197E+03 0.269E-11 0.738E+03   -.195E+03 0.187E-13 -.740E+03   -.166E+01 0.000E+00 0.159E+01   -.157E+00 -.936E-12 0.772E-02
   -.148E+03 0.510E-12 -.187E+02   0.149E+03 0.242E-13 0.165E+02   -.852E+00 0.000E+00 0.239E+01   0.216E-01 -.149E-11 -.256E+00
   0.319E+02 -.623E+02 0.127E+03   -.317E+02 0.612E+02 -.131E+03   -.126E+00 0.887E+00 0.400E+01   0.109E-01 0.117E+00 -.409E+00
   0.319E+02 0.623E+02 0.127E+03   -.317E+02 -.612E+02 -.131E+03   -.126E+00 -.887E+00 0.400E+01   0.109E-01 -.117E+00 -.409E+00
   -.116E+03 0.113E-12 0.206E+02   0.114E+03 -.120E-13 -.226E+02   0.136E+01 0.000E+00 0.188E+01   0.362E-01 0.264E-12 -.225E+00
   0.164E+03 0.850E-13 0.114E+04   -.160E+03 -.138E-13 -.114E+04   -.387E+01 0.000E+00 -.643E+00   0.399E+00 0.316E-12 0.160E-01
   -.119E+03 -.122E+03 0.974E+03   0.118E+03 0.122E+03 -.974E+03   0.509E-01 0.830E+00 0.173E+00   0.328E+00 -.273E+00 -.966E-01
   -.119E+03 0.122E+03 0.974E+03   0.118E+03 -.122E+03 -.974E+03   0.509E-01 -.830E+00 0.173E+00   0.328E+00 0.273E+00 -.966E-01
   0.596E+01 -.162E+02 0.932E+02   -.643E+01 0.162E+02 -.948E+02   0.505E+00 -.604E-01 0.180E+01   -.776E-02 0.352E-01 -.137E-01
   0.596E+01 0.162E+02 0.932E+02   -.643E+01 -.162E+02 -.948E+02   0.505E+00 0.604E-01 0.180E+01   -.776E-02 -.352E-01 -.137E-01
   0.891E+01 -.217E+01 -.201E+03   -.989E+01 0.200E+01 0.201E+03   0.838E+00 0.152E+00 0.351E+00   -.674E-02 0.397E-01 -.368E-01
   0.891E+01 0.217E+01 -.201E+03   -.989E+01 -.200E+01 0.201E+03   0.838E+00 -.152E+00 0.351E+00   -.674E-02 -.397E-01 -.368E-01
   -.329E+01 0.446E-12 -.210E+03   0.392E+01 -.980E-14 0.208E+03   -.942E+00 0.000E+00 0.128E+01   0.398E-02 0.223E-12 -.221E-01
   0.111E+02 -.601E-12 -.269E+03   -.110E+02 -.510E-14 0.266E+03   0.386E-01 0.000E+00 0.324E+01   0.109E-01 -.152E-12 -.586E-01
   0.358E+01 -.155E+02 -.150E+03   -.308E+01 0.156E+02 0.150E+03   -.436E+00 -.218E+00 0.367E+00   0.483E-02 0.246E-01 -.426E-01
   0.358E+01 0.155E+02 -.150E+03   -.308E+01 -.156E+02 0.150E+03   -.436E+00 0.218E+00 0.367E+00   0.483E-02 -.246E-01 -.426E-01
   -.257E+01 0.400E+02 -.301E+03   0.582E+01 -.399E+02 0.295E+03   -.297E+01 -.170E+00 0.548E+01   -.237E-01 0.517E-01 -.111E+00
   -.257E+01 -.400E+02 -.301E+03   0.582E+01 0.399E+02 0.295E+03   -.297E+01 0.170E+00 0.548E+01   -.237E-01 -.517E-01 -.111E+00
   0.820E+00 0.205E+02 -.364E+03   -.121E+01 -.184E+02 0.363E+03   0.290E+00 -.214E+01 0.136E+01   0.288E-01 0.118E+00 -.185E+00
   0.820E+00 -.205E+02 -.364E+03   -.121E+01 0.184E+02 0.363E+03   0.290E+00 0.214E+01 0.136E+01   0.288E-01 -.118E+00 -.185E+00
   0.371E+02 0.159E+02 0.734E+03   -.380E+02 -.143E+02 -.738E+03   0.964E+00 -.163E+01 0.388E+01   -.324E-01 -.102E+00 0.680E-01
   0.371E+02 -.159E+02 0.734E+03   -.380E+02 0.143E+02 -.738E+03   0.964E+00 0.163E+01 0.388E+01   -.324E-01 0.102E+00 0.680E-01
   -.338E+02 0.482E+02 0.664E+03   0.351E+02 -.468E+02 -.668E+03   -.138E+01 -.145E+01 0.467E+01   0.130E+00 -.529E-01 -.309E+00
   -.338E+02 -.482E+02 0.664E+03   0.351E+02 0.468E+02 -.668E+03   -.138E+01 0.145E+01 0.467E+01   0.130E+00 0.529E-01 -.309E+00
   0.149E+03 -.266E-11 -.515E+02   -.149E+03 -.203E-14 0.512E+02   0.644E+00 0.000E+00 0.434E+00   -.120E-01 -.754E-12 -.182E+00
   0.604E+02 0.341E-11 -.819E+03   -.608E+02 0.808E-14 0.820E+03   0.296E+00 0.000E+00 -.642E+00   -.588E-01 -.605E-12 -.716E-01
   0.556E+02 -.101E+03 -.283E+03   -.560E+02 0.101E+03 0.282E+03   0.113E+00 -.275E+00 0.803E+00   0.381E-01 0.585E-01 -.150E+00
   0.556E+02 0.101E+03 -.283E+03   -.560E+02 -.101E+03 0.282E+03   0.113E+00 0.275E+00 0.803E+00   0.381E-01 -.585E-01 -.150E+00
   0.403E+02 -.989E-12 0.184E+03   -.388E+02 -.204E-13 -.189E+03   -.169E+01 0.000E+00 0.531E+01   -.579E-01 0.436E-12 -.232E+00
   0.448E+02 0.119E-11 0.635E+03   -.455E+02 -.222E-13 -.636E+03   0.703E+00 0.000E+00 0.512E+00   -.505E-01 0.273E-12 -.141E+00
   -.367E+02 -.771E+02 0.279E+03   0.363E+02 0.771E+02 -.279E+03   0.486E+00 0.163E+00 0.674E+00   -.143E-01 -.131E+00 -.189E+00
   -.367E+02 0.771E+02 0.279E+03   0.363E+02 -.771E+02 -.279E+03   0.486E+00 -.163E+00 0.674E+00   -.143E-01 0.131E+00 -.189E+00
   0.174E+02 -.136E+03 -.854E+03   -.159E+02 0.158E+03 0.891E+03   -.145E+01 -.222E+02 -.366E+02   0.162E-01 0.144E+00 -.139E+00
   0.174E+02 0.136E+03 -.854E+03   -.159E+02 -.158E+03 0.891E+03   -.145E+01 0.222E+02 -.366E+02   0.162E-01 -.144E+00 -.139E+00
   -.501E+02 0.280E+03 -.556E+03   0.553E+02 -.315E+03 0.574E+03   -.516E+01 0.353E+02 -.174E+02   -.260E-01 0.958E-01 -.110E+00
   -.501E+02 -.280E+03 -.556E+03   0.553E+02 0.315E+03 0.574E+03   -.516E+01 -.353E+02 -.174E+02   -.260E-01 -.958E-01 -.110E+00
   0.208E+03 0.667E+02 -.169E+03   -.245E+03 -.723E+02 0.151E+03   0.370E+02 0.565E+01 0.180E+02   -.960E-02 0.562E-01 -.138E+00
   0.208E+03 -.667E+02 -.169E+03   -.245E+03 0.723E+02 0.151E+03   0.370E+02 -.565E+01 0.180E+02   -.960E-02 -.562E-01 -.138E+00
   -.288E+02 -.137E+03 -.635E+03   0.320E+02 0.159E+03 0.659E+03   -.299E+01 -.218E+02 -.235E+02   0.586E-02 0.346E-01 -.747E-01
   -.288E+02 0.137E+03 -.635E+03   0.320E+02 -.159E+03 0.659E+03   -.299E+01 0.218E+02 -.235E+02   0.586E-02 -.346E-01 -.747E-01
   -.118E+03 0.213E+03 -.517E+03   0.134E+03 -.249E+03 0.522E+03   -.165E+02 0.354E+02 -.572E+01   0.596E-01 0.102E+00 -.254E+00
   -.118E+03 -.213E+03 -.517E+03   0.134E+03 0.249E+03 0.522E+03   -.165E+02 -.354E+02 -.572E+01   0.596E-01 -.102E+00 -.254E+00
   0.258E+03 0.136E+02 -.169E+03   -.300E+03 -.179E+02 0.145E+03   0.413E+02 0.428E+01 0.244E+02   0.205E-03 0.101E+00 -.179E+00
   0.258E+03 -.136E+02 -.169E+03   -.300E+03 0.179E+02 0.145E+03   0.413E+02 -.428E+01 0.244E+02   0.205E-03 -.101E+00 -.179E+00
   -.174E+03 -.537E+02 0.718E+02   0.204E+03 0.641E+02 -.113E+03   -.299E+02 -.104E+02 0.414E+02   -.126E-01 0.583E-01 -.136E+00
   -.174E+03 0.537E+02 0.718E+02   0.204E+03 -.641E+02 -.113E+03   -.299E+02 0.104E+02 0.414E+02   -.126E-01 -.583E-01 -.136E+00
   -.191E+03 -.399E+02 -.313E+02   0.222E+03 0.512E+02 -.438E+01   -.316E+02 -.114E+02 0.360E+02   0.214E-01 0.912E-01 -.176E+00
   -.191E+03 0.399E+02 -.313E+02   0.222E+03 -.512E+02 -.438E+01   -.316E+02 0.114E+02 0.360E+02   0.214E-01 -.912E-01 -.176E+00
   0.788E+02 0.427E-12 -.551E+03   -.550E+02 -.141E-14 0.562E+03   -.236E+02 0.000E+00 -.102E+02   -.135E+00 -.696E-12 -.291E+00
   0.264E+02 0.558E+02 0.335E+01   -.119E+02 -.212E+02 0.148E+02   -.144E+02 -.347E+02 -.181E+02   -.355E-01 0.742E-01 -.112E+00
   0.264E+02 -.558E+02 0.335E+01   -.119E+02 0.212E+02 0.148E+02   -.144E+02 0.347E+02 -.181E+02   -.355E-01 -.742E-01 -.112E+00
   -.920E+02 -.305E+02 -.747E+03   0.982E+02 0.129E+02 0.778E+03   -.612E+01 0.175E+02 -.314E+02   -.231E-01 0.647E-01 -.650E-01
   -.920E+02 0.305E+02 -.747E+03   0.982E+02 -.129E+02 0.778E+03   -.612E+01 -.175E+02 -.314E+02   -.231E-01 -.647E-01 -.650E-01
   -.676E+02 0.714E+02 -.686E+03   0.518E+02 -.370E+02 0.698E+03   0.158E+02 -.344E+02 -.118E+02   0.377E-01 0.136E+00 -.112E+00
   -.676E+02 -.714E+02 -.686E+03   0.518E+02 0.370E+02 0.698E+03   0.158E+02 0.344E+02 -.118E+02   0.377E-01 -.136E+00 -.112E+00
   -.198E+02 0.173E+02 0.152E+03   0.134E+02 -.994E+01 -.193E+03   0.631E+01 -.737E+01 0.407E+02   0.483E-01 0.725E-01 -.124E+00
   -.198E+02 -.173E+02 0.152E+03   0.134E+02 0.994E+01 -.193E+03   0.631E+01 0.737E+01 0.407E+02   0.483E-01 -.725E-01 -.124E+00
   -.421E+02 0.130E-11 0.470E+03   0.341E+02 -.102E-13 -.514E+03   0.785E+01 0.000E+00 0.436E+02   0.567E-01 -.458E-12 -.730E-01
   -.128E+03 -.232E+03 0.878E+03   0.144E+03 0.274E+03 -.900E+03   -.167E+02 -.410E+02 0.220E+02   -.680E-01 -.360E+00 0.723E-01
   -.128E+03 0.232E+03 0.878E+03   0.144E+03 -.274E+03 -.900E+03   -.167E+02 0.410E+02 0.220E+02   -.680E-01 0.360E+00 0.723E-01
   -.706E+01 0.322E+03 0.733E+03   0.135E+02 -.364E+03 -.737E+03   -.644E+01 0.422E+02 0.382E+01   0.886E-02 -.200E+00 -.950E-02
   -.706E+01 -.322E+03 0.733E+03   0.135E+02 0.364E+03 -.737E+03   -.644E+01 -.422E+02 0.382E+01   0.886E-02 0.200E+00 -.950E-02
   -.178E+03 -.115E+03 0.100E+04   0.210E+03 0.134E+03 -.103E+04   -.316E+02 -.198E+02 0.323E+02   0.132E+00 -.481E-01 -.534E-01
   -.178E+03 0.115E+03 0.100E+04   0.210E+03 -.134E+03 -.103E+04   -.316E+02 0.198E+02 0.323E+02   0.132E+00 0.481E-01 -.534E-01
   0.309E+03 -.224E+02 0.859E+03   -.356E+03 0.288E+02 -.875E+03   0.467E+02 -.616E+01 0.159E+02   -.206E+00 -.115E+00 0.123E-02
   0.309E+03 0.224E+02 0.859E+03   -.356E+03 -.288E+02 -.875E+03   0.467E+02 0.616E+01 0.159E+02   -.206E+00 0.115E+00 0.123E-02
   0.425E+02 0.169E+03 0.946E+03   -.573E+02 -.197E+03 -.979E+03   0.144E+02 0.286E+02 0.334E+02   0.149E+00 0.673E-01 0.142E+00
   0.425E+02 -.169E+03 0.946E+03   -.573E+02 0.197E+03 -.979E+03   0.144E+02 -.286E+02 0.334E+02   0.149E+00 -.673E-01 0.142E+00
   -.196E+03 0.209E+03 0.485E+03   0.226E+03 -.231E+03 -.468E+03   -.296E+02 0.227E+02 -.169E+02   -.216E+00 0.317E-02 -.260E+00
   -.196E+03 -.209E+03 0.485E+03   0.226E+03 0.231E+03 -.468E+03   -.296E+02 -.227E+02 -.169E+02   -.216E+00 -.317E-02 -.260E+00
   -.688E+01 -.146E+03 0.255E+03   0.128E+02 0.166E+03 -.223E+03   -.593E+01 -.197E+02 -.320E+02   0.923E-03 -.310E-01 0.501E-01
   -.688E+01 0.146E+03 0.255E+03   0.128E+02 -.166E+03 -.223E+03   -.593E+01 0.197E+02 -.320E+02   0.923E-03 0.310E-01 0.501E-01
   0.130E+03 0.182E+02 0.323E+03   -.151E+03 -.904E+01 -.298E+03   0.215E+02 -.904E+01 -.247E+02   0.278E+00 -.118E+00 -.306E+00
   0.130E+03 -.182E+02 0.323E+03   -.151E+03 0.904E+01 -.298E+03   0.215E+02 0.904E+01 -.247E+02   0.278E+00 0.118E+00 -.306E+00
   -.107E+02 0.920E-12 -.792E+03   -.110E+02 0.637E-14 0.764E+03   0.214E+02 0.000E+00 0.276E+02   0.228E+00 0.756E-14 -.690E-01
   0.408E+02 0.133E-11 -.861E+03   -.230E+02 -.284E-13 0.839E+03   -.178E+02 0.000E+00 0.220E+02   0.178E-01 0.838E-12 -.101E-01
   -.631E+02 0.577E-12 -.842E+03   0.405E+02 0.286E-13 0.812E+03   0.225E+02 0.000E+00 0.301E+02   -.152E-02 0.980E-12 -.766E-02
   0.821E+00 0.716E+02 0.259E+03   -.840E+01 -.562E+02 -.229E+03   0.756E+01 -.153E+02 -.293E+02   0.787E-01 -.627E-01 -.106E+00
   0.821E+00 -.716E+02 0.259E+03   -.840E+01 0.562E+02 -.229E+03   0.756E+01 0.153E+02 -.293E+02   0.787E-01 0.627E-01 -.106E+00
   0.667E+02 0.329E+02 -.776E+03   -.820E+02 -.358E+02 0.747E+03   0.153E+02 0.302E+01 0.294E+02   0.975E-02 0.608E-01 -.692E-01
   0.667E+02 -.329E+02 -.776E+03   -.820E+02 0.358E+02 0.747E+03   0.153E+02 -.302E+01 0.294E+02   0.975E-02 -.608E-01 -.692E-01
   0.425E+02 -.286E+02 -.801E+03   -.456E+02 0.610E+02 0.788E+03   0.327E+01 -.324E+02 0.129E+02   -.124E+00 0.216E+00 -.874E-01
   0.425E+02 0.286E+02 -.801E+03   -.456E+02 -.610E+02 0.788E+03   0.327E+01 0.324E+02 0.129E+02   -.124E+00 -.216E+00 -.874E-01
   -.738E+01 0.296E+02 0.336E+03   0.115E+02 -.428E+01 -.311E+03   -.419E+01 -.251E+02 -.243E+02   -.183E+00 -.944E-01 -.154E+00
   -.738E+01 -.296E+02 0.336E+03   0.115E+02 0.428E+01 -.311E+03   -.419E+01 0.251E+02 -.243E+02   -.183E+00 0.944E-01 -.154E+00
   0.508E+02 -.127E-12 -.380E+03   -.203E+02 0.533E-14 0.377E+03   -.303E+02 0.000E+00 0.329E+01   -.741E-02 0.677E-12 -.936E-01
   0.334E+02 -.708E-13 0.193E+01   -.341E+02 0.186E-14 -.832E+01   0.680E+00 0.000E+00 0.638E+01   -.860E-02 -.130E-12 -.391E-01
   0.760E+02 0.136E-12 -.118E+03   -.829E+02 -.151E-14 0.121E+03   0.687E+01 0.000E+00 -.317E+01   -.263E-01 -.130E-12 -.306E-01
   0.654E+02 0.215E+02 0.330E+02   -.724E+02 -.225E+02 -.349E+02   0.704E+01 0.890E+00 0.198E+01   -.113E-01 0.150E-01 -.220E-01
   0.654E+02 -.215E+02 0.330E+02   -.724E+02 0.225E+02 -.349E+02   0.704E+01 -.890E+00 0.198E+01   -.113E-01 -.150E-01 -.220E-01
   -.167E+02 0.895E+02 0.875E+01   0.200E+02 -.970E+02 -.961E+01   -.318E+01 0.755E+01 0.995E+00   -.585E-02 0.101E-01 -.157E-01
   -.167E+02 -.895E+02 0.875E+01   0.200E+02 0.970E+02 -.961E+01   -.318E+01 -.755E+01 0.995E+00   -.585E-02 -.101E-01 -.157E-01
   -.549E+02 -.409E+02 -.574E+02   0.604E+02 0.434E+02 0.531E+02   -.551E+01 -.258E+01 0.436E+01   -.705E-03 0.891E-02 -.154E-01
   -.549E+02 0.409E+02 -.574E+02   0.604E+02 -.434E+02 0.531E+02   -.551E+01 0.258E+01 0.436E+01   -.705E-03 -.891E-02 -.154E-01
   0.267E+02 -.367E+02 -.970E+02   -.333E+02 0.396E+02 0.952E+02   0.655E+01 -.297E+01 0.174E+01   -.191E-02 0.858E-02 -.106E-01
   0.267E+02 0.367E+02 -.970E+02   -.333E+02 -.396E+02 0.952E+02   0.655E+01 0.297E+01 0.174E+01   -.191E-02 -.858E-02 -.106E-01
   -.771E+02 0.357E+02 -.880E+02   0.852E+02 -.367E+02 0.863E+02   -.804E+01 0.114E+01 0.163E+01   0.774E-03 0.170E-01 -.171E-01
   -.771E+02 -.357E+02 -.880E+02   0.852E+02 0.367E+02 0.863E+02   -.804E+01 -.114E+01 0.163E+01   0.774E-03 -.170E-01 -.171E-01
   0.111E+02 0.804E+02 -.106E+03   -.151E+02 -.877E+02 0.106E+03   0.391E+01 0.738E+01 0.259E+00   0.876E-02 0.181E-01 -.208E-01
   0.111E+02 -.804E+02 -.106E+03   -.151E+02 0.877E+02 0.106E+03   0.391E+01 -.738E+01 0.259E+00   0.876E-02 -.181E-01 -.208E-01
   0.149E+02 0.706E+02 -.208E+02   -.163E+02 -.778E+02 0.243E+02   0.139E+01 0.711E+01 -.359E+01   0.403E-02 0.936E-02 -.202E-01
   0.149E+02 -.706E+02 -.208E+02   -.163E+02 0.778E+02 0.243E+02   0.139E+01 -.711E+01 -.359E+01   0.403E-02 -.936E-02 -.202E-01
   -.361E+02 -.478E+02 -.419E+02   0.397E+02 0.527E+02 0.475E+02   -.370E+01 -.492E+01 -.565E+01   0.736E-02 0.132E-01 -.231E-01
   -.361E+02 0.478E+02 -.419E+02   0.397E+02 -.527E+02 0.475E+02   -.370E+01 0.492E+01 -.565E+01   0.736E-02 -.132E-01 -.231E-01
   0.531E+02 0.209E-12 -.178E+01   -.592E+02 -.155E-14 0.738E+01   0.601E+01 0.000E+00 -.560E+01   0.976E-02 -.934E-13 -.146E-01
   -.766E+02 0.248E-12 0.343E+02   0.842E+02 0.706E-16 -.310E+02   -.751E+01 0.000E+00 -.334E+01   0.726E-02 -.886E-13 -.175E-01
   0.155E+02 0.301E-12 -.215E+03   -.172E+02 0.356E-14 0.223E+03   0.172E+01 0.000E+00 -.806E+01   0.267E-01 -.302E-13 0.327E-01
   -.800E+02 0.313E-12 -.121E+03   0.875E+02 -.605E-15 0.120E+03   -.755E+01 0.000E+00 0.824E+00   0.267E-01 -.271E-13 -.628E-02
   0.671E+02 0.104E-12 -.146E+03   -.709E+02 0.212E-14 0.152E+03   0.383E+01 0.000E+00 -.650E+01   0.830E-03 0.108E-12 -.161E-01
   0.149E+02 -.496E-13 -.223E+03   -.179E+02 -.229E-15 0.231E+03   0.292E+01 0.000E+00 -.828E+01   0.154E-02 0.124E-12 -.338E-03
   0.603E+02 -.129E-12 -.211E+03   -.650E+02 -.472E-15 0.218E+03   0.490E+01 0.000E+00 -.677E+01   0.278E-02 0.121E-12 -.548E-03
   -.966E+02 0.717E-13 -.139E+03   0.106E+03 -.299E-14 0.139E+03   -.874E+01 0.000E+00 0.456E+00   -.330E-02 0.116E-12 -.318E-02
   -.347E+02 0.102E+02 0.813E+02   0.402E+02 -.906E+01 -.839E+02   -.548E+01 -.110E+01 0.269E+01   0.291E-01 -.142E-01 -.277E-01
   -.347E+02 -.102E+02 0.813E+02   0.402E+02 0.906E+01 -.839E+02   -.548E+01 0.110E+01 0.269E+01   0.291E-01 0.142E-01 -.277E-01
   0.227E+02 0.625E+02 0.108E+03   -.257E+02 -.682E+02 -.111E+03   0.307E+01 0.577E+01 0.376E+01   0.947E-02 -.104E-01 -.184E-01
   0.227E+02 -.625E+02 0.108E+03   -.257E+02 0.682E+02 -.111E+03   0.307E+01 -.577E+01 0.376E+01   0.947E-02 0.104E-01 -.184E-01
   -.158E+02 0.570E+02 -.205E+03   0.178E+02 -.629E+02 0.211E+03   -.190E+01 0.575E+01 -.596E+01   0.447E-02 0.114E-01 -.283E-02
   -.158E+02 -.570E+02 -.205E+03   0.178E+02 0.629E+02 0.211E+03   -.190E+01 -.575E+01 -.596E+01   0.447E-02 -.114E-01 -.283E-02
   -.386E+00 -.404E+02 -.158E+03   0.181E+01 0.472E+02 0.160E+03   -.143E+01 -.670E+01 -.212E+01   0.318E-02 0.701E-02 -.726E-02
   -.386E+00 0.404E+02 -.158E+03   0.181E+01 -.472E+02 0.160E+03   -.143E+01 0.670E+01 -.212E+01   0.318E-02 -.701E-02 -.726E-02
   0.593E+02 0.493E+02 -.115E+03   -.648E+02 -.548E+02 0.114E+03   0.537E+01 0.547E+01 0.110E+01   -.235E-01 0.189E-01 -.133E-01
   0.593E+02 -.493E+02 -.115E+03   -.648E+02 0.548E+02 0.114E+03   0.537E+01 -.547E+01 0.110E+01   -.235E-01 -.189E-01 -.133E-01
   -.484E+02 0.285E+02 -.197E+03   0.537E+02 -.315E+02 0.203E+03   -.524E+01 0.298E+01 -.555E+01   -.121E-01 0.332E-01 0.864E-02
   -.484E+02 -.285E+02 -.197E+03   0.537E+02 0.315E+02 0.203E+03   -.524E+01 -.298E+01 -.555E+01   -.121E-01 -.332E-01 0.864E-02
   -.231E+02 0.763E+02 0.824E+02   0.263E+02 -.837E+02 -.837E+02   -.317E+01 0.719E+01 0.134E+01   -.235E-01 -.852E-02 -.212E-01
   -.231E+02 -.763E+02 0.824E+02   0.263E+02 0.837E+02 -.837E+02   -.317E+01 -.719E+01 0.134E+01   -.235E-01 0.852E-02 -.212E-01
   0.283E+02 0.343E+01 0.121E+03   -.335E+02 -.345E+01 -.125E+03   0.523E+01 0.829E-02 0.426E+01   -.545E-01 -.198E-01 -.314E-01
   0.283E+02 -.343E+01 0.121E+03   -.335E+02 0.345E+01 -.125E+03   0.523E+01 -.829E-02 0.426E+01   -.545E-01 0.198E-01 -.314E-01
   0.159E+02 0.354E-13 -.419E+02   -.169E+02 0.128E-14 0.468E+02   0.112E+01 0.000E+00 -.498E+01   -.340E-02 0.860E-13 -.277E-01
   0.581E+02 -.368E-12 0.132E+02   -.636E+02 -.375E-14 -.193E+02   0.529E+01 0.000E+00 0.628E+01   -.260E-02 0.112E-12 -.232E-01
 -----------------------------------------------------------------------------------------------
   0.157E+02 0.581E-11 -.216E+03   -.391E-12 0.206E-12 0.348E-12   -.167E+02 0.000E+00 0.226E+03   0.991E+00 0.476E-11 -.101E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.45142      8.02780      1.58806        -0.137734      0.000000     -0.007387
      4.33333      8.02780      5.44340         0.058882      0.000000      0.009031
      5.27913     13.10444      4.20685         0.127544     -0.067165     -0.023923
      5.27913      2.95116      4.20685         0.127544      0.067165     -0.023923
      1.34343      0.00000      5.10063        -0.263885      0.000000     -0.308945
      2.31430      0.00000     -0.01685        -0.013757      0.000000     -0.047650
      2.92762      5.57513      1.16190         0.021472      0.062453     -0.019516
      2.92762     10.48047      1.16190         0.021472     -0.062453     -0.019516
      9.49944     11.92983      2.82904         0.049783      0.035193      0.143006
      9.49944      4.12577      2.82904         0.049783     -0.035193      0.143006
      1.27876     11.91803      8.54439        -0.161106      0.019501     -0.033079
      1.27876      4.13757      8.54439        -0.161106     -0.019501     -0.033079
      7.66594      0.00000      8.96493        -0.272450      0.000000      0.158096
      3.17410      8.02780      9.13044         0.051103      0.000000     -0.073682
      5.38263     12.69017      7.97453         0.173986     -0.037180      0.088442
      5.38263      3.36543      7.97453         0.173986      0.037180      0.088442
      8.46294     13.31979      7.25721         0.183195      0.000595     -0.190767
      8.46294      2.73581      7.25721         0.183195     -0.000595     -0.190767
      3.50411     10.78407      7.56296        -0.077925     -0.011626      0.041040
      3.50411      5.27153      7.56296        -0.077925      0.011626      0.041040
      9.31201      5.51544      0.56301        -0.001849     -0.090693     -0.154832
      9.31201     10.54016      0.56301        -0.001849      0.090693     -0.154832
      4.62655      2.76732      1.01219         0.101922     -0.177456      0.138683
      4.62655     13.28828      1.01219         0.101922      0.177456      0.138683
      1.10707      8.02780      5.44736         0.048549      0.000000     -0.036204
      8.31895      8.02780      9.96851        -0.168103      0.000000     -0.004648
      3.73709     14.24721      7.01439        -0.219570      0.185075     -0.110991
      3.73709      1.80839      7.01439        -0.219570     -0.185075     -0.110991
      7.08804      0.00000      4.74244        -0.178421      0.000000      0.120602
     -0.11051      0.00000      2.24197         0.008718      0.000000     -0.193354
      5.47605      5.99742      3.60051         0.031961      0.090469     -0.031968
      5.47605     10.05818      3.60051         0.031961     -0.090469     -0.031968
      3.45503     11.65089      8.80924         0.014199      0.055808      0.125868
      3.45503      4.40471      8.80924         0.014199     -0.055808      0.125868
      8.95758     12.09865      7.99266         0.114815     -0.083441      0.151866
      8.95758      3.95695      7.99266         0.114815      0.083441      0.151866
      7.03688     13.10219      6.91041        -0.188644      0.100411     -0.012397
      7.03688      2.95341      6.91041        -0.188644     -0.100411     -0.012397
      8.51846     14.45575      8.28811         0.157053     -0.051467      0.020591
      8.51846      1.59985      8.28811         0.157053      0.051467      0.020591
      3.90692      9.40492      7.96821         0.065441     -0.029091     -0.064468
      3.90692      6.65068      7.96821         0.065441      0.029091     -0.064468
      2.12605     10.81937      7.01887        -0.009873      0.022144     -0.093929
      2.12605      5.23623      7.01887        -0.009873     -0.022144     -0.093929
      9.32879     13.65702      6.14490        -0.192835      0.015360      0.145951
      9.32879      2.39858      6.14490        -0.192835     -0.015360      0.145951
      4.53948     11.29990      6.65260        -0.054996      0.003920      0.101784
      4.53948      4.75570      6.65260        -0.054996     -0.003920      0.101784
      1.32055      8.02780      8.44751         0.168098      0.000000     -0.207396
      8.30666     10.94840      4.35440         0.065594     -0.042254     -0.058123
      8.30666      5.10720      4.35440         0.065594      0.042254     -0.058123
      1.44870     13.91928      9.05480         0.076018     -0.126833     -0.009323
      1.44870      2.13632      9.05480         0.076018      0.126833     -0.009323
      6.32323     10.96695      9.04826         0.091785      0.100129     -0.024729
      6.32323      5.08865      9.04826         0.091785     -0.100129     -0.024729
      1.57912     11.02880      4.01490         0.003303      0.034271      0.063024
      1.57912      5.02680      4.01490         0.003303     -0.034271      0.063024
      2.92523      8.02780      2.46628        -0.018033      0.000000     -0.053226
      5.03516      4.03645      0.39990        -0.087062      0.134792     -0.010634
      5.03516     12.01915      0.39990        -0.087062     -0.134792     -0.010634
      9.56951      4.03162      0.76742         0.023212      0.032630      0.100105
      9.56951     12.02398      0.76742         0.023212     -0.032630      0.100105
      0.71581      6.08413     -0.33778         0.012303      0.038348     -0.018405
      0.71581      9.97147     -0.33778         0.012303     -0.038348     -0.018405
      7.93023      5.77977      0.15082         0.085879      0.065474     -0.088910
      7.93023     10.27583      0.15082         0.085879     -0.065474     -0.088910
      4.07566      1.82949      0.02225        -0.154968     -0.080563      0.010768
      4.07566     14.22611      0.02225        -0.154968      0.080563      0.010768
      5.77233      2.13002      1.75439        -0.082323      0.089601     -0.056281
      5.77233     13.92558      1.75439        -0.082323     -0.089601     -0.056281
      9.51604      6.06316      1.99695         0.025521      0.023671      0.104940
      9.51604      9.99244      1.99695         0.025521     -0.023671      0.104940
      3.56211      3.05994      2.09242         0.101366     -0.011207      0.069751
      3.56211     12.99566      2.09242         0.101366      0.011207      0.069751
      4.86241      8.02780     10.44201        -0.043784      0.000000      0.014892
      6.16353      0.00000     10.41639         0.022119      0.000000      0.088420
     -0.59509      0.00000     10.49569        -0.116290      0.000000     -0.044029
      1.26361      2.52394      3.03669         0.056566      0.007452     -0.018044
      1.26361     13.53166      3.03669         0.056566     -0.007452     -0.018044
      5.65613     13.47752      9.82680        -0.033106      0.140877      0.025570
      5.65613      2.57808      9.82680        -0.033106     -0.140877      0.025570
      0.76053     10.57329      9.99970         0.042736      0.080580      0.033155
      0.76053      5.48231      9.99970         0.042736     -0.080580      0.033155
      7.99407      2.70189      2.89004        -0.204307      0.136896     -0.095268
      7.99407     13.35371      2.89004        -0.204307     -0.136896     -0.095268
      5.91497      0.00000      8.00192         0.159091      0.000000     -0.006959
      1.20215      8.02780      7.42661         0.040051      0.000000     -0.030005
      0.42028      8.02780      8.86096        -0.063871      0.000000     -0.026095
      7.35430     10.81327      4.07726        -0.003522     -0.057698      0.020089
      7.35430      5.24233      4.07726        -0.003522      0.057698      0.020089
      8.66926     10.04911      4.23271         0.048702     -0.025829      0.109809
      8.66926      6.00649      4.23271         0.048702      0.025829      0.109809
      2.16474     14.27270      8.45505         0.018290     -0.052717      0.013094
      2.16474      1.78290      8.45505         0.018290      0.052717      0.013094
      0.57417     14.32898      8.79351        -0.013547     -0.085129     -0.069265
      0.57417      1.72662      8.79351        -0.013547      0.085129     -0.069265
      7.26931     10.80758      8.85159        -0.025492      0.133108     -0.125953
      7.26931      5.24802      8.85159        -0.025492     -0.133108     -0.125953
      5.88561     10.09623      9.01100        -0.025283      0.043444     -0.083109
      5.88561      5.95937      9.01100        -0.025283     -0.043444     -0.083109
      1.41667     10.17397      4.47182        -0.038257     -0.105128     -0.054856
      1.41667      5.88163      4.47182        -0.038257      0.105128     -0.054856
      2.00750     11.58643      4.68830        -0.107419      0.011005     -0.095972
      2.00750      4.46917      4.68830        -0.107419     -0.011005     -0.095972
      2.23939      8.02780      3.16247        -0.005778      0.000000     -0.029496
      3.79771      8.02780      2.90348         0.033168      0.000000     -0.088623
      4.67509      8.02780     11.40133         0.033322      0.000000      0.038069
      5.85536      8.02780     10.34677        -0.063143      0.000000     -0.094906
      5.39686      0.00000      8.85436        -0.039154      0.000000     -0.352392
     -0.88819      0.00000     11.41215        -0.103393      0.000000      0.393120
      5.60148      0.00000     11.20209         0.191441      0.000000      0.233840
      0.36812      0.00000     10.46758         0.441208      0.000000      0.057147
      2.17043      2.69764      2.57839        -0.023775      0.023633      0.000861
      2.17043     13.35796      2.57839        -0.023775     -0.023633      0.000861
      0.86831      1.76387      2.53456         0.076577      0.048477      0.204957
      0.86831     14.29173      2.53456         0.076577     -0.048477      0.204957
      5.88199     12.83947     10.52169         0.055328     -0.058826     -0.053954
      5.88199      3.21613     10.52169         0.055328      0.058826     -0.053954
      5.86743     14.40747     10.13931         0.008280      0.132377     -0.072730
      5.86743      1.64813     10.13931         0.008280     -0.132377     -0.072730
      0.08285      9.86012      9.86478        -0.108056      0.041707      0.065282
      0.08285      6.19548      9.86478        -0.108056     -0.041707      0.065282
      1.38315     10.20145     10.65499         0.042579      0.040853      0.015935
      1.38315      5.85415     10.65499         0.042579     -0.040853      0.015935
      8.38510      1.81731      2.71858         0.009288     -0.152676      0.027098
      8.38510     14.23829      2.71858         0.009288      0.152676      0.027098
      7.19935      2.68958      2.25008         0.060399     -0.007582      0.059040
      7.19935     13.36602      2.25008         0.060399      0.007582      0.059040
      6.79782      0.00000      5.99586         0.163950      0.000000     -0.124750
      5.28369      0.00000      7.25268        -0.194267      0.000000      0.197968
 -----------------------------------------------------------------------------------
    total drift:                               -0.020001      0.000000     -0.021983


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.4502301674 eV

  energy  without entropy=     -669.4055299095  energy(sigma->0) =     -669.42788004
 
 d Force = 0.6911096E-01[ 0.234E-01, 0.115E+00]  d Energy = 0.7094537E-01-0.183E-02
 d Force = 0.7989638E+01[ 0.823E+01, 0.775E+01]  d Ewald  = 0.7989342E+01 0.295E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.070945  1 .order   -0.069111   -0.114868   -0.023354
  (g-gl).g = 0.294E+00      g.g   = 0.299E+00  gl.gl    = 0.375E+00
 g(Force)  = 0.299E+00   g(Stress)= 0.000E+00 ortho     =-0.133E-01
 gamma     =   0.78409
 trial     =   0.39751
 opt step  =   0.49896  (harmonic =   0.49896) maximal distance =0.03536364
 next E    =  -669.451376   (d E  =  -0.07209)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2168316E-02  (-0.2332276E+00)
 number of electron     560.0000017 magnetization 
 augmentation part       34.6630987 magnetization 

  free energy =  -0.661239095122E+03  energy without entropy=  -0.661197080849E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2493342E-01  (-0.2710946E-01)
 number of electron     560.0000015 magnetization 
 augmentation part       34.5639485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1769
  0.1769

  free energy =  -0.661264028538E+03  energy without entropy=  -0.661221850377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1825932E-01  (-0.2786342E-01)
 number of electron     560.0000017 magnetization 
 augmentation part       34.6581778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4251
  0.7303  0.1199

  free energy =  -0.661245769216E+03  energy without entropy=  -0.661202891889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.3687425E-02  (-0.5233534E-02)
 number of electron     560.0000017 magnetization 
 augmentation part       34.7035405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3872
  0.8861  0.1378  0.1378

  free energy =  -0.661249456641E+03  energy without entropy=  -0.661216632212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.5540747E-02  (-0.1164578E-02)
 number of electron     560.0000017 magnetization 
 augmentation part       34.6471391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7140
  1.6219  0.9732  0.1304  0.1304

  free energy =  -0.661243915893E+03  energy without entropy=  -0.661199630725E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.5181599E-04  (-0.3594849E-03)
 number of electron     560.0000017 magnetization 
 augmentation part       34.6471391 magnetization 

  free energy =  -0.661243967709E+03  energy without entropy=  -0.661200272421E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4142       2 -39.1113       3 -38.4956       4 -38.4956       5 -39.9116
       6 -37.9929       7 -37.2377       8 -37.2377       9 -41.6725      10 -41.6725
      11 -44.7381      12 -44.7381      13 -44.4135      14 -44.9858      15 -44.4669
      16 -44.4669      17 -99.5315      18 -99.5315      19-100.0977      20-100.0977
      21 -96.0320      22 -96.0320      23 -96.1011      24 -96.1011      25 -96.9085
      26 -98.2911      27 -98.1515      28 -98.1515      29 -99.0117      30 -96.5018
      31 -95.8345      32 -95.8345      33 -79.6862      34 -79.6862      35 -79.2193
      36 -79.2193      37 -79.3327      38 -79.3327      39 -79.4292      40 -79.4292
      41 -79.9677      42 -79.9677      43 -79.6286      44 -79.6286      45 -78.6070
      46 -78.6070      47 -79.5747      48 -79.5747      49 -79.8359      50 -77.9649
      51 -77.9649      52 -80.3384      53 -80.3384      54 -80.4206      55 -80.4206
      56 -78.4722      57 -78.4722      58 -77.8405      59 -75.5574      60 -75.5574
      61 -75.8555      62 -75.8555      63 -75.6428      64 -75.6428      65 -75.6216
      66 -75.6216      67 -75.7258      68 -75.7258      69 -75.8857      70 -75.8857
      71 -75.8855      72 -75.8855      73 -76.0010      74 -76.0010      75 -81.3346
      76 -79.1356      77 -81.4834      78 -77.5179      79 -77.5179      80 -80.4690
      81 -80.4690      82 -80.9801      83 -80.9801      84 -77.4042      85 -77.4042
      86 -80.1814      87 -42.2827      88 -43.3359      89 -41.1251      90 -41.1251
      91 -41.8985      92 -41.8985      93 -43.5527      94 -43.5527      95 -43.5902
      96 -43.5902      97 -43.9536      98 -43.9536      99 -44.2023     100 -44.2023
     101 -42.0128     102 -42.0128     103 -42.4169     104 -42.4169     105 -41.7320
     106 -41.8284     107 -44.9735     108 -44.4569     109 -43.6226     110 -45.4335
     111 -43.9523     112 -45.4026     113 -40.1313     114 -40.1313     115 -41.1697
     116 -41.1697     117 -44.4746     118 -44.4746     119 -43.4710     120 -43.4710
     121 -44.0945     122 -44.0945     123 -44.7330     124 -44.7330     125 -41.2268
     126 -41.2268     127 -40.1629     128 -40.1629     129 -42.7128     130 -43.7652
 
 
 
 E-fermi :  -1.9346     XC(G=0):  -4.2035     alpha+bet : -3.1975

 Fermi energy:        -1.9346470469

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5944      2.00000
      2     -31.8432      2.00000
      3     -31.2213      2.00000
      4     -31.2213      2.00000
      5     -30.7082      2.00000
      6     -30.1304      2.00000
      7     -29.9653      2.00000
      8     -29.9643      2.00000
      9     -28.6480      2.00000
     10     -28.6395      2.00000
     11     -27.8724      2.00000
     12     -27.8676      2.00000
     13     -26.2463      2.00000
     14     -25.8134      2.00000
     15     -25.5526      2.00000
     16     -25.5426      2.00000
     17     -25.2169      2.00000
     18     -25.1559      2.00000
     19     -25.0295      2.00000
     20     -24.9769      2.00000
     21     -24.9206      2.00000
     22     -24.9157      2.00000
     23     -24.8525      2.00000
     24     -24.6248      2.00000
     25     -24.5866      2.00000
     26     -24.4945      2.00000
     27     -24.4744      2.00000
     28     -24.4735      2.00000
     29     -24.4523      2.00000
     30     -24.4520      2.00000
     31     -24.4356      2.00000
     32     -24.2631      2.00000
     33     -24.0964      2.00000
     34     -24.0944      2.00000
     35     -23.8985      2.00000
     36     -23.8952      2.00000
     37     -23.6565      2.00000
     38     -23.6346      2.00000
     39     -23.5450      2.00000
     40     -23.5332      2.00000
     41     -23.1656      2.00000
     42     -23.1641      2.00000
     43     -23.1120      2.00000
     44     -22.6425      2.00000
     45     -22.6422      2.00000
     46     -22.5509      2.00000
     47     -22.1705      2.00000
     48     -22.1594      2.00000
     49     -21.9932      2.00000
     50     -21.9910      2.00000
     51     -20.4373      2.00000
     52     -20.4347      2.00000
     53     -20.3822      2.00000
     54     -20.3817      2.00000
     55     -20.3746      2.00000
     56     -20.3719      2.00000
     57     -20.2928      2.00000
     58     -20.2914      2.00000
     59     -20.1280      2.00000
     60     -20.1272      2.00000
     61     -19.9881      2.00000
     62     -19.9836      2.00000
     63     -19.1420      2.00000
     64     -17.8374      2.00000
     65     -17.7707      2.00000
     66     -17.7363      2.00000
     67     -16.4517      2.00000
     68     -16.2752      2.00000
     69     -16.1062      2.00000
     70     -16.0248      2.00000
     71     -15.9227      2.00000
     72     -15.6896      2.00000
     73     -15.6424      2.00000
     74     -15.3947      2.00000
     75     -15.1213      2.00000
     76     -15.1191      2.00000
     77     -14.7625      2.00000
     78     -14.7595      2.00000
     79     -14.7084      2.00000
     80     -14.7056      2.00000
     81     -14.6553      2.00000
     82     -14.6538      2.00000
     83     -14.3236      2.00000
     84     -14.2941      2.00000
     85     -14.2893      2.00000
     86     -14.1846      2.00000
     87     -14.1637      2.00000
     88     -13.9952      2.00000
     89     -13.9500      2.00000
     90     -13.8440      2.00000
     91     -13.6758      2.00000
     92     -13.6757      2.00000
     93     -13.6405      2.00000
     94     -13.5664      2.00000
     95     -13.5521      2.00000
     96     -13.5462      2.00000
     97     -13.5106      2.00000
     98     -13.4869      2.00000
     99     -13.4699      2.00000
    100     -13.4059      2.00000
    101     -13.4032      2.00000
    102     -13.3245      2.00000
    103     -13.2842      2.00000
    104     -13.2589      2.00000
    105     -12.9572      2.00000
    106     -12.9539      2.00000
    107     -12.8647      2.00000
    108     -12.8292      2.00000
    109     -12.8183      2.00000
    110     -12.2653      2.00000
    111     -12.0343      2.00000
    112     -11.9129      2.00000
    113     -11.6800      2.00000
    114     -11.6356      2.00000
    115     -11.6020      2.00000
    116     -11.4760      2.00000
    117     -11.3911      2.00000
    118     -11.3708      2.00000
    119     -11.3030      2.00000
    120     -11.2863      2.00000
    121     -11.1043      2.00000
    122     -11.0256      2.00000
    123     -10.8867      2.00000
    124     -10.8678      2.00000
    125     -10.8216      2.00000
    126     -10.8104      2.00000
    127     -10.6125      2.00000
    128     -10.5899      2.00000
    129     -10.4939      2.00000
    130     -10.4562      2.00000
    131     -10.4387      2.00000
    132     -10.4016      2.00000
    133     -10.3302      2.00000
    134     -10.3078      2.00000
    135     -10.2270      2.00000
    136     -10.2244      2.00000
    137     -10.0794      2.00000
    138      -9.9138      2.00000
    139      -9.8722      2.00000
    140      -9.8543      2.00000
    141      -9.7518      2.00000
    142      -9.7098      2.00000
    143      -9.6665      2.00000
    144      -9.6311      2.00000
    145      -9.6038      2.00000
    146      -9.5081      2.00000
    147      -9.4913      2.00000
    148      -9.4788      2.00000
    149      -9.2793      2.00000
    150      -9.1175      2.00000
    151      -9.1161      2.00000
    152      -8.7682      2.00000
    153      -8.7316      2.00000
    154      -8.5222      2.00000
    155      -8.4992      2.00000
    156      -8.4028      2.00000
    157      -8.3764      2.00000
    158      -8.3251      2.00000
    159      -8.2733      2.00000
    160      -8.2512      2.00000
    161      -8.1646      2.00000
    162      -8.1238      2.00000
    163      -8.0568      2.00000
    164      -8.0505      2.00000
    165      -7.9694      2.00000
    166      -7.9667      2.00000
    167      -7.9340      2.00000
    168      -7.9107      2.00000
    169      -7.8623      2.00000
    170      -7.8009      2.00000
    171      -7.7968      2.00000
    172      -7.7826      2.00000
    173      -7.7555      2.00000
    174      -7.7121      2.00000
    175      -7.6627      2.00000
    176      -7.6297      2.00000
    177      -7.5844      2.00000
    178      -7.5498      2.00000
    179      -7.5028      2.00000
    180      -7.4576      2.00000
    181      -7.4515      2.00000
    182      -7.3592      2.00000
    183      -7.3471      2.00000
    184      -7.3051      2.00000
    185      -7.2953      2.00000
    186      -7.2362      2.00000
    187      -7.2307      2.00000
    188      -7.2096      2.00000
    189      -7.1815      2.00000
    190      -7.1443      2.00000
    191      -7.1417      2.00000
    192      -7.1144      2.00000
    193      -7.1076      2.00000
    194      -7.0833      2.00000
    195      -7.0785      2.00000
    196      -7.0423      2.00000
    197      -6.8325      2.00000
    198      -6.7856      2.00000
    199      -6.7001      2.00000
    200      -6.6845      2.00000
    201      -6.6440      2.00000
    202      -6.6066      2.00000
    203      -6.5580      2.00000
    204      -6.5196      2.00000
    205      -6.4999      2.00000
    206      -6.4221      2.00000
    207      -6.4018      2.00000
    208      -6.3228      2.00000
    209      -6.2782      2.00000
    210      -6.2512      2.00000
    211      -6.2437      2.00000
    212      -6.1247      2.00000
    213      -6.1094      2.00000
    214      -6.0260      2.00000
    215      -5.9935      2.00000
    216      -5.9704      2.00000
    217      -5.9184      2.00000
    218      -5.8765      2.00000
    219      -5.8324      2.00000
    220      -5.8076      2.00000
    221      -5.7628      2.00000
    222      -5.7317      2.00000
    223      -5.5390      2.00000
    224      -5.5312      2.00000
    225      -5.5082      2.00000
    226      -5.4999      2.00000
    227      -5.3658      2.00000
    228      -5.3352      2.00000
    229      -5.3100      2.00000
    230      -5.2561      2.00000
    231      -5.2429      2.00000
    232      -5.1140      2.00000
    233      -5.0768      2.00000
    234      -4.8386      2.00000
    235      -4.8214      2.00000
    236      -4.7742      2.00000
    237      -4.7479      2.00000
    238      -4.6641      2.00000
    239      -4.6497      2.00000
    240      -4.5653      2.00000
    241      -4.5267      2.00000
    242      -4.4646      2.00000
    243      -4.4361      2.00000
    244      -4.4176      2.00000
    245      -4.3813      2.00000
    246      -4.2760      2.00000
    247      -4.2621      2.00000
    248      -4.2373      2.00000
    249      -4.1907      2.00000
    250      -4.1750      2.00000
    251      -4.1385      2.00000
    252      -4.1198      2.00000
    253      -4.0280      2.00000
    254      -4.0060      2.00000
    255      -4.0013      2.00000
    256      -3.9425      2.00000
    257      -3.9327      2.00000
    258      -3.9084      2.00000
    259      -3.8598      2.00000
    260      -3.8583      2.00000
    261      -3.8457      2.00000
    262      -3.7719      2.00000
    263      -3.6900      2.00000
    264      -3.6414      2.00000
    265      -3.6196      2.00000
    266      -3.5187      2.00000
    267      -3.4844      2.00000
    268      -3.4033      2.00000
    269      -2.4465      2.00000
    270      -2.3936      2.00000
    271      -2.3368      2.00000
    272      -2.3116      2.00000
    273      -2.2157      2.00000
    274      -2.1941      2.00000
    275      -2.0967      2.00000
    276      -2.0883      1.99999
    277      -2.0514      1.99904
    278      -2.0148      1.97667
    279      -1.9953      1.91392
    280      -1.9577      1.48627
    281      -1.9415      1.15377
    282      -0.8413      0.00000
    283      -0.2319      0.00000
    284       0.1257      0.00000
    285       0.3482      0.00000
    286       0.5551      0.00000
    287       0.6467      0.00000
    288       0.7312      0.00000
    289       0.8636      0.00000
    290       1.2219      0.00000
    291       1.2317      0.00000
    292       1.4579      0.00000
    293       1.5396      0.00000
    294       1.5498      0.00000
    295       1.7410      0.00000
    296       1.9147      0.00000
    297       1.9605      0.00000
    298       1.9764      0.00000
    299       2.0332      0.00000
    300       2.1352      0.00000
    301       2.2627      0.00000
    302       2.2886      0.00000
    303       2.3500      0.00000
    304       2.3658      0.00000
    305       2.5485      0.00000
    306       2.5550      0.00000
    307       2.5783      0.00000
    308       2.6324      0.00000
    309       2.6439      0.00000
    310       2.7054      0.00000
    311       2.7398      0.00000
    312       2.8021      0.00000
    313       2.8812      0.00000
    314       2.9031      0.00000
    315       2.9433      0.00000
    316       3.0528      0.00000
    317       3.0941      0.00000
    318       3.0987      0.00000
    319       3.1536      0.00000
    320       3.1800      0.00000
    321       3.1890      0.00000
    322       3.2036      0.00000
    323       3.2989      0.00000
    324       3.3262      0.00000
    325       3.3587      0.00000
    326       3.4091      0.00000
    327       3.4324      0.00000
    328       3.5104      0.00000
    329       3.5516      0.00000
    330       3.5678      0.00000
    331       3.6140      0.00000
    332       3.6307      0.00000
    333       3.6561      0.00000
    334       3.7058      0.00000
    335       3.7154      0.00000
    336       3.7426      0.00000
    337       3.7652      0.00000
    338       3.8230      0.00000
    339       3.8477      0.00000
    340       3.8782      0.00000
    341       3.8957      0.00000
    342       3.9486      0.00000
    343       3.9548      0.00000
    344       3.9802      0.00000
    345       4.0138      0.00000
    346       4.0500      0.00000
    347       4.0826      0.00000
    348       4.1444      0.00000
    349       4.1535      0.00000
    350       4.1732      0.00000
    351       4.2468      0.00000
    352       4.3062      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5944      2.00000
      2     -31.8432      2.00000
      3     -31.2213      2.00000
      4     -31.2213      2.00000
      5     -30.7082      2.00000
      6     -30.1304      2.00000
      7     -29.9653      2.00000
      8     -29.9643      2.00000
      9     -28.6480      2.00000
     10     -28.6395      2.00000
     11     -27.8725      2.00000
     12     -27.8677      2.00000
     13     -26.2463      2.00000
     14     -25.8133      2.00000
     15     -25.5527      2.00000
     16     -25.5426      2.00000
     17     -25.2170      2.00000
     18     -25.1559      2.00000
     19     -25.0291      2.00000
     20     -24.9763      2.00000
     21     -24.9212      2.00000
     22     -24.9163      2.00000
     23     -24.8525      2.00000
     24     -24.6246      2.00000
     25     -24.5864      2.00000
     26     -24.4942      2.00000
     27     -24.4747      2.00000
     28     -24.4737      2.00000
     29     -24.4518      2.00000
     30     -24.4516      2.00000
     31     -24.4353      2.00000
     32     -24.2631      2.00000
     33     -24.0967      2.00000
     34     -24.0946      2.00000
     35     -23.8985      2.00000
     36     -23.8952      2.00000
     37     -23.6566      2.00000
     38     -23.6348      2.00000
     39     -23.5450      2.00000
     40     -23.5332      2.00000
     41     -23.1657      2.00000
     42     -23.1642      2.00000
     43     -23.1120      2.00000
     44     -22.6426      2.00000
     45     -22.6422      2.00000
     46     -22.5509      2.00000
     47     -22.1889      2.00000
     48     -22.1780      2.00000
     49     -21.9722      2.00000
     50     -21.9698      2.00000
     51     -20.4372      2.00000
     52     -20.4346      2.00000
     53     -20.3793      2.00000
     54     -20.3785      2.00000
     55     -20.3755      2.00000
     56     -20.3723      2.00000
     57     -20.2923      2.00000
     58     -20.2910      2.00000
     59     -20.1348      2.00000
     60     -20.1336      2.00000
     61     -19.9881      2.00000
     62     -19.9836      2.00000
     63     -19.1421      2.00000
     64     -17.8379      2.00000
     65     -17.7705      2.00000
     66     -17.7367      2.00000
     67     -16.4515      2.00000
     68     -16.2748      2.00000
     69     -16.1061      2.00000
     70     -16.0251      2.00000
     71     -15.9226      2.00000
     72     -15.6900      2.00000
     73     -15.6423      2.00000
     74     -15.3951      2.00000
     75     -15.1204      2.00000
     76     -15.1191      2.00000
     77     -14.7624      2.00000
     78     -14.7596      2.00000
     79     -14.7068      2.00000
     80     -14.7043      2.00000
     81     -14.6554      2.00000
     82     -14.6538      2.00000
     83     -14.3236      2.00000
     84     -14.2941      2.00000
     85     -14.2818      2.00000
     86     -14.1845      2.00000
     87     -14.1640      2.00000
     88     -13.9683      2.00000
     89     -13.9554      2.00000
     90     -13.8640      2.00000
     91     -13.6822      2.00000
     92     -13.6765      2.00000
     93     -13.6408      2.00000
     94     -13.5652      2.00000
     95     -13.5516      2.00000
     96     -13.5463      2.00000
     97     -13.5049      2.00000
     98     -13.4879      2.00000
     99     -13.4697      2.00000
    100     -13.4058      2.00000
    101     -13.4034      2.00000
    102     -13.3243      2.00000
    103     -13.2874      2.00000
    104     -13.2572      2.00000
    105     -12.9274      2.00000
    106     -12.9228      2.00000
    107     -12.9003      2.00000
    108     -12.8570      2.00000
    109     -12.8307      2.00000
    110     -12.2688      2.00000
    111     -12.0205      2.00000
    112     -11.9354      2.00000
    113     -11.6822      2.00000
    114     -11.6473      2.00000
    115     -11.6284      2.00000
    116     -11.5427      2.00000
    117     -11.3786      2.00000
    118     -11.3675      2.00000
    119     -11.2496      2.00000
    120     -11.2120      2.00000
    121     -11.0500      2.00000
    122     -11.0021      2.00000
    123     -10.8916      2.00000
    124     -10.8246      2.00000
    125     -10.7315      2.00000
    126     -10.7054      2.00000
    127     -10.6444      2.00000
    128     -10.6156      2.00000
    129     -10.4807      2.00000
    130     -10.4394      2.00000
    131     -10.4317      2.00000
    132     -10.3984      2.00000
    133     -10.3453      2.00000
    134     -10.3150      2.00000
    135     -10.2725      2.00000
    136     -10.2259      2.00000
    137     -10.2130      2.00000
    138     -10.1028      2.00000
    139     -10.0672      2.00000
    140      -9.9041      2.00000
    141      -9.8747      2.00000
    142      -9.8549      2.00000
    143      -9.6666      2.00000
    144      -9.6530      2.00000
    145      -9.5625      2.00000
    146      -9.4977      2.00000
    147      -9.4766      2.00000
    148      -9.0814      2.00000
    149      -9.0762      2.00000
    150      -9.0613      2.00000
    151      -9.0355      2.00000
    152      -8.8049      2.00000
    153      -8.7763      2.00000
    154      -8.4760      2.00000
    155      -8.3890      2.00000
    156      -8.3878      2.00000
    157      -8.3837      2.00000
    158      -8.3614      2.00000
    159      -8.3221      2.00000
    160      -8.2965      2.00000
    161      -8.1964      2.00000
    162      -8.1818      2.00000
    163      -8.1430      2.00000
    164      -8.0536      2.00000
    165      -8.0338      2.00000
    166      -8.0067      2.00000
    167      -7.9148      2.00000
    168      -7.8514      2.00000
    169      -7.8336      2.00000
    170      -7.8217      2.00000
    171      -7.7710      2.00000
    172      -7.7178      2.00000
    173      -7.6710      2.00000
    174      -7.6705      2.00000
    175      -7.6375      2.00000
    176      -7.6236      2.00000
    177      -7.6023      2.00000
    178      -7.5937      2.00000
    179      -7.5782      2.00000
    180      -7.5044      2.00000
    181      -7.4042      2.00000
    182      -7.3552      2.00000
    183      -7.3475      2.00000
    184      -7.3079      2.00000
    185      -7.2935      2.00000
    186      -7.2748      2.00000
    187      -7.2284      2.00000
    188      -7.1949      2.00000
    189      -7.1741      2.00000
    190      -7.1446      2.00000
    191      -7.1277      2.00000
    192      -7.1183      2.00000
    193      -7.1176      2.00000
    194      -7.0941      2.00000
    195      -7.0900      2.00000
    196      -7.0470      2.00000
    197      -6.8196      2.00000
    198      -6.7881      2.00000
    199      -6.6917      2.00000
    200      -6.6867      2.00000
    201      -6.6384      2.00000
    202      -6.6147      2.00000
    203      -6.5541      2.00000
    204      -6.5120      2.00000
    205      -6.4983      2.00000
    206      -6.4176      2.00000
    207      -6.4044      2.00000
    208      -6.3482      2.00000
    209      -6.2865      2.00000
    210      -6.2692      2.00000
    211      -6.2398      2.00000
    212      -6.1232      2.00000
    213      -6.1086      2.00000
    214      -6.0372      2.00000
    215      -5.9940      2.00000
    216      -5.9702      2.00000
    217      -5.9290      2.00000
    218      -5.8619      2.00000
    219      -5.8253      2.00000
    220      -5.8046      2.00000
    221      -5.7494      2.00000
    222      -5.7293      2.00000
    223      -5.5394      2.00000
    224      -5.5333      2.00000
    225      -5.4938      2.00000
    226      -5.4925      2.00000
    227      -5.3576      2.00000
    228      -5.3187      2.00000
    229      -5.2983      2.00000
    230      -5.2548      2.00000
    231      -5.2474      2.00000
    232      -5.1042      2.00000
    233      -5.0677      2.00000
    234      -4.8553      2.00000
    235      -4.8220      2.00000
    236      -4.8180      2.00000
    237      -4.7772      2.00000
    238      -4.7185      2.00000
    239      -4.6740      2.00000
    240      -4.5652      2.00000
    241      -4.5156      2.00000
    242      -4.4346      2.00000
    243      -4.4336      2.00000
    244      -4.3975      2.00000
    245      -4.3607      2.00000
    246      -4.2737      2.00000
    247      -4.2426      2.00000
    248      -4.2295      2.00000
    249      -4.2100      2.00000
    250      -4.1728      2.00000
    251      -4.1548      2.00000
    252      -4.1078      2.00000
    253      -4.0289      2.00000
    254      -4.0103      2.00000
    255      -3.9971      2.00000
    256      -3.9324      2.00000
    257      -3.9305      2.00000
    258      -3.9050      2.00000
    259      -3.8907      2.00000
    260      -3.8904      2.00000
    261      -3.8489      2.00000
    262      -3.7883      2.00000
    263      -3.6864      2.00000
    264      -3.6596      2.00000
    265      -3.6412      2.00000
    266      -3.5153      2.00000
    267      -3.4832      2.00000
    268      -3.4097      2.00000
    269      -2.4471      2.00000
    270      -2.3934      2.00000
    271      -2.3362      2.00000
    272      -2.3123      2.00000
    273      -2.1928      2.00000
    274      -2.1742      2.00000
    275      -2.1012      2.00000
    276      -2.0904      1.99999
    277      -2.0582      1.99953
    278      -2.0190      1.98303
    279      -1.9986      1.92973
    280      -1.9618      1.55806
    281      -1.7767      0.00001
    282      -0.6317      0.00000
    283      -0.2650      0.00000
    284      -0.1473      0.00000
    285      -0.0777      0.00000
    286       0.3986      0.00000
    287       0.8107      0.00000
    288       0.9272      0.00000
    289       1.1463      0.00000
    290       1.2107      0.00000
    291       1.3339      0.00000
    292       1.4448      0.00000
    293       1.4974      0.00000
    294       1.5570      0.00000
    295       1.7816      0.00000
    296       1.7937      0.00000
    297       1.9968      0.00000
    298       2.0690      0.00000
    299       2.1163      0.00000
    300       2.2239      0.00000
    301       2.2985      0.00000
    302       2.3025      0.00000
    303       2.3295      0.00000
    304       2.4602      0.00000
    305       2.5008      0.00000
    306       2.5734      0.00000
    307       2.6210      0.00000
    308       2.6654      0.00000
    309       2.7123      0.00000
    310       2.7640      0.00000
    311       2.8466      0.00000
    312       2.8482      0.00000
    313       2.9013      0.00000
    314       2.9307      0.00000
    315       2.9390      0.00000
    316       3.0156      0.00000
    317       3.0217      0.00000
    318       3.0497      0.00000
    319       3.0816      0.00000
    320       3.1565      0.00000
    321       3.1603      0.00000
    322       3.2074      0.00000
    323       3.2493      0.00000
    324       3.3351      0.00000
    325       3.3628      0.00000
    326       3.3937      0.00000
    327       3.4263      0.00000
    328       3.4657      0.00000
    329       3.5254      0.00000
    330       3.5661      0.00000
    331       3.5919      0.00000
    332       3.6152      0.00000
    333       3.6302      0.00000
    334       3.6504      0.00000
    335       3.7174      0.00000
    336       3.7187      0.00000
    337       3.7256      0.00000
    338       3.7900      0.00000
    339       3.8044      0.00000
    340       3.8744      0.00000
    341       3.8793      0.00000
    342       3.9078      0.00000
    343       3.9342      0.00000
    344       3.9659      0.00000
    345       3.9801      0.00000
    346       4.0280      0.00000
    347       4.0358      0.00000
    348       4.0443      0.00000
    349       4.0663      0.00000
    350       4.1193      0.00000
    351       4.1481      0.00000
    352       4.1972      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.310   0.000  -0.003   0.002   0.000  -0.003   0.002
 -0.310  -1.856   0.000  -0.004   0.004   0.000  -0.004   0.004
  0.000   0.000 -17.281   0.000  -0.000 -17.016   0.000  -0.000
 -0.003  -0.004   0.000 -17.298  -0.003   0.000 -17.033  -0.003
  0.002   0.004  -0.000  -0.003 -17.298  -0.000  -0.003 -17.032
  0.000   0.000 -17.016   0.000  -0.000 -16.748   0.000  -0.000
 -0.003  -0.004   0.000 -17.033  -0.003   0.000 -16.764  -0.003
  0.002   0.004  -0.000  -0.003 -17.032  -0.000  -0.003 -16.763
 -0.000  -0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
  0.000   0.000  -0.004   0.000  -0.000  -0.004   0.000  -0.000
 -0.004  -0.001  -0.000  -0.005  -0.002  -0.000  -0.005  -0.002
 -0.002  -0.001  -0.000   0.003  -0.003  -0.000   0.003  -0.003
 -0.007  -0.001  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.065   0.062   0.000   0.066  -0.063   0.000   0.000   0.003   0.002   0.005
 -0.006   0.205   0.000   0.138  -0.216   0.000  -0.101   0.176   0.000   0.000  -0.010  -0.009  -0.016
  0.000   0.000   4.006   0.000   0.000  -1.884   0.000   0.000  -0.071   0.079   0.000   0.000   0.000
 -0.065   0.138   0.000   2.721  -0.248   0.000  -0.799   0.214   0.000   0.000   0.018  -0.019  -0.050
  0.062  -0.216   0.000  -0.248   2.707   0.000   0.214  -0.779   0.000   0.000   0.034  -0.016  -0.007
  0.000   0.000  -1.884   0.000   0.000   1.779   0.000   0.000   0.059  -0.064   0.000   0.000   0.000
  0.066  -0.101   0.000  -0.799   0.214   0.000   0.885  -0.181   0.000   0.000  -0.008   0.013   0.043
 -0.063   0.176   0.000   0.214  -0.779   0.000  -0.181   0.860   0.000   0.000  -0.026   0.019   0.000
  0.000   0.000  -0.071   0.000   0.000   0.059   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.079   0.000   0.000  -0.064   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.018   0.034   0.000  -0.008  -0.026   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.009   0.000  -0.019  -0.016   0.000   0.013   0.019   0.000   0.000  -0.001   0.002   0.001
  0.005  -0.016   0.000  -0.050  -0.007   0.000   0.043   0.000   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196453
  Edisp (eV):   -8.20984

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89348.13025 88400.24449************     0.00000     0.00000   210.07158
  Hartree 98478.45364 98144.76858-86573.60759    -0.00000    -0.00000   180.60115
  E(xc)   -2501.28135 -2504.77732 -2506.09632    -0.00000     0.00000     0.09992
  Local  ************************178883.78422     0.00000    -0.00000  -379.64208
  n-local  -661.07806  -678.12841  -685.06019    -0.00000    -0.00000    -2.39710
  augment   149.91502   159.74405   162.54309     0.00000     0.00000    -1.84852
  Kinetic 10098.28214 10286.94919 10296.41472    -0.00000     0.00000    -4.46316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.48544    -8.71475    -7.14595     0.00000     0.00000     0.07978
  -------------------------------------------------------------------------------------
  Total     -10.49522     5.36592    -3.57888     0.00000     0.00000     2.50157
  in kB      -4.56377     2.33333    -1.55625     0.00000     0.00000     1.08779
  external pressure =       -1.26 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.197E+03 0.365E-11 0.738E+03   -.195E+03 0.146E-12 -.740E+03   -.167E+01 0.000E+00 0.159E+01   -.110E+00 0.157E-11 0.849E-01
   -.148E+03 -.125E-11 -.192E+02   0.149E+03 0.653E-12 0.167E+02   -.855E+00 0.000E+00 0.238E+01   0.749E-02 0.701E-12 0.189E-01
   0.318E+02 -.622E+02 0.126E+03   -.317E+02 0.612E+02 -.130E+03   -.112E+00 0.887E+00 0.402E+01   0.200E-02 0.434E-01 -.624E-01
   0.318E+02 0.622E+02 0.126E+03   -.317E+02 -.612E+02 -.130E+03   -.112E+00 -.887E+00 0.402E+01   0.200E-02 -.434E-01 -.624E-01
   -.116E+03 -.195E-11 0.209E+02   0.114E+03 -.316E-12 -.231E+02   0.138E+01 0.000E+00 0.188E+01   0.192E-01 -.155E-11 -.115E-01
   0.164E+03 0.354E-12 0.114E+04   -.160E+03 -.608E-13 -.114E+04   -.386E+01 0.000E+00 -.671E+00   0.158E+00 -.537E-12 -.531E-02
   -.119E+03 -.122E+03 0.974E+03   0.119E+03 0.122E+03 -.974E+03   0.679E-01 0.835E+00 0.153E+00   0.172E+00 -.109E+00 0.147E-01
   -.119E+03 0.122E+03 0.974E+03   0.119E+03 -.122E+03 -.974E+03   0.679E-01 -.835E+00 0.153E+00   0.172E+00 0.109E+00 0.147E-01
   0.601E+01 -.162E+02 0.932E+02   -.648E+01 0.163E+02 -.949E+02   0.507E+00 -.522E-01 0.180E+01   -.311E-02 0.192E-01 0.193E-01
   0.601E+01 0.162E+02 0.932E+02   -.648E+01 -.163E+02 -.949E+02   0.507E+00 0.522E-01 0.180E+01   -.311E-02 -.192E-01 0.193E-01
   0.899E+01 -.214E+01 -.201E+03   -.996E+01 0.201E+01 0.201E+03   0.823E+00 0.158E+00 0.352E+00   0.469E-06 0.129E-02 0.357E-02
   0.899E+01 0.214E+01 -.201E+03   -.996E+01 -.201E+01 0.201E+03   0.823E+00 -.158E+00 0.352E+00   0.469E-06 -.129E-02 0.357E-02
   -.320E+01 -.257E-13 -.210E+03   0.384E+01 0.782E-12 0.209E+03   -.992E+00 0.000E+00 0.122E+01   0.303E-02 -.226E-12 0.135E-03
   0.111E+02 -.325E-12 -.269E+03   -.110E+02 0.357E-12 0.266E+03   0.147E-01 0.000E+00 0.333E+01   -.434E-03 -.271E-12 0.760E-02
   0.369E+01 -.154E+02 -.150E+03   -.320E+01 0.156E+02 0.150E+03   -.417E+00 -.251E+00 0.380E+00   0.105E-02 0.125E-03 -.343E-02
   0.369E+01 0.154E+02 -.150E+03   -.320E+01 -.156E+02 0.150E+03   -.417E+00 0.251E+00 0.380E+00   0.105E-02 -.125E-03 -.343E-02
   -.318E+01 0.395E+02 -.300E+03   0.643E+01 -.393E+02 0.295E+03   -.280E+01 -.803E-01 0.538E+01   -.156E-01 0.306E-02 0.379E-02
   -.318E+01 -.395E+02 -.300E+03   0.643E+01 0.393E+02 0.295E+03   -.280E+01 0.803E-01 0.538E+01   -.156E-01 -.306E-02 0.379E-02
   0.947E+00 0.207E+02 -.364E+03   -.133E+01 -.186E+02 0.363E+03   0.226E+00 -.219E+01 0.133E+01   0.925E-02 0.127E-01 0.465E-02
   0.947E+00 -.207E+02 -.364E+03   -.133E+01 0.186E+02 0.363E+03   0.226E+00 0.219E+01 0.133E+01   0.925E-02 -.127E-01 0.465E-02
   0.368E+02 0.162E+02 0.734E+03   -.378E+02 -.146E+02 -.738E+03   0.983E+00 -.162E+01 0.389E+01   -.525E-02 -.630E-01 0.689E-01
   0.368E+02 -.162E+02 0.734E+03   -.378E+02 0.146E+02 -.738E+03   0.983E+00 0.162E+01 0.389E+01   -.525E-02 0.630E-01 0.689E-01
   -.330E+02 0.483E+02 0.663E+03   0.345E+02 -.469E+02 -.668E+03   -.144E+01 -.145E+01 0.476E+01   0.417E-01 -.360E-01 -.103E+00
   -.330E+02 -.483E+02 0.663E+03   0.345E+02 0.469E+02 -.668E+03   -.144E+01 0.145E+01 0.476E+01   0.417E-01 0.360E-01 -.103E+00
   0.149E+03 0.162E-11 -.520E+02   -.149E+03 0.384E-12 0.515E+02   0.664E+00 0.000E+00 0.472E+00   0.120E-01 0.278E-12 0.345E-01
   0.606E+02 -.312E-11 -.819E+03   -.611E+02 0.126E-11 0.820E+03   0.308E+00 0.000E+00 -.603E+00   0.796E-02 -.182E-11 0.161E-01
   0.569E+02 -.100E+03 -.283E+03   -.571E+02 0.101E+03 0.282E+03   0.521E-01 -.310E+00 0.761E+00   0.298E-02 0.293E-02 -.180E-01
   0.569E+02 0.100E+03 -.283E+03   -.571E+02 -.101E+03 0.282E+03   0.521E-01 0.310E+00 0.761E+00   0.298E-02 -.293E-02 -.180E-01
   0.404E+02 0.187E-11 0.183E+03   -.389E+02 -.187E-12 -.189E+03   -.166E+01 0.000E+00 0.529E+01   -.254E-01 -.199E-11 -.307E-01
   0.447E+02 -.898E-12 0.636E+03   -.454E+02 -.995E-13 -.637E+03   0.753E+00 0.000E+00 0.568E+00   -.114E-01 -.181E-11 -.324E-02
   -.367E+02 -.775E+02 0.278E+03   0.363E+02 0.774E+02 -.279E+03   0.476E+00 0.173E+00 0.668E+00   -.155E-01 -.452E-01 0.318E-02
   -.367E+02 0.775E+02 0.278E+03   0.363E+02 -.774E+02 -.279E+03   0.476E+00 -.173E+00 0.668E+00   -.155E-01 0.452E-01 0.318E-02
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 -----------------------------------------------------------------------------------------------
   0.161E+02 -.449E-11 -.226E+03   0.732E-12 0.419E-12 -.183E-11   -.166E+02 0.000E+00 0.226E+03   0.444E+00 0.729E-11 0.175E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.45125      8.02780      1.59060        -0.133316      0.000000     -0.006884
      4.33099      8.02780      5.44332         0.057308      0.000000      0.009552
      5.28029     13.10302      4.20558         0.127347     -0.064234     -0.023344
      5.28029      2.95258      4.20558         0.127347      0.064234     -0.023344
      1.34230      0.00000      5.09578        -0.265791      0.000000     -0.309641
      2.31187      0.00000     -0.01901        -0.003924      0.000000     -0.047471
      2.92942      5.57580      1.16042         0.031484      0.056095     -0.020321
      2.92942     10.47980      1.16042         0.031484     -0.056095     -0.020321
      9.49814     11.92883      2.82706         0.060905      0.038163      0.155011
      9.49814      4.12677      2.82706         0.060905     -0.038163      0.155011
      1.27904     11.91760      8.54219        -0.166856      0.024663     -0.033637
      1.27904      4.13800      8.54219        -0.166856     -0.024663     -0.033637
      7.66965      0.00000      8.97161        -0.322922      0.000000      0.110267
      3.17323      8.02780      9.12876         0.073364      0.000000     -0.120060
      5.38115     12.69386      7.97214         0.177861     -0.043169      0.105277
      5.38115      3.36174      7.97214         0.177861      0.043169      0.105277
      8.46092     13.31942      7.25762         0.360631      0.083651     -0.259809
      8.46092      2.73618      7.25762         0.360631     -0.083651     -0.259809
      3.50462     10.78537      7.56266        -0.156885     -0.071281      0.016196
      3.50462      5.27023      7.56266        -0.156885      0.071281      0.016196
      9.31401      5.51561      0.56109        -0.018983     -0.052039     -0.088130
      9.31401     10.53999      0.56109        -0.018983      0.052039     -0.088130
      4.62622      2.76652      1.01320         0.087114     -0.158225      0.148664
      4.62622     13.28908      1.01320         0.087114      0.158225      0.148664
      1.10495      8.02780      5.44667         0.045007      0.000000     -0.022386
      8.31807      8.02780      9.96662        -0.171047      0.000000     -0.001847
      3.74263     14.25030      7.01855        -0.236927      0.183805     -0.118670
      3.74263      1.80530      7.01855        -0.236927     -0.183805     -0.118670
      7.08764      0.00000      4.74139        -0.170306      0.000000      0.078168
     -0.11390      0.00000      2.23715         0.016473      0.000000     -0.193276
      5.47704      5.99707      3.60122         0.031770      0.092795     -0.030999
      5.47704     10.05853      3.60122         0.031770     -0.092795     -0.030999
      3.45350     11.65053      8.80866         0.023381      0.081411      0.143842
      3.45350      4.40507      8.80866         0.023381     -0.081411      0.143842
      8.95737     12.09986      7.99296         0.106530     -0.120579      0.160542
      8.95737      3.95574      7.99296         0.106530      0.120579      0.160542
      7.03693     13.10244      6.91050        -0.251102      0.091999     -0.024048
      7.03693      2.95316      6.91050        -0.251102     -0.091999     -0.024048
      8.51942     14.45541      8.28925         0.133258     -0.050413      0.016420
      8.51942      1.60019      8.28925         0.133258      0.050413      0.016420
      3.90640      9.40565      7.96838         0.071696     -0.020498     -0.067352
      3.90640      6.64995      7.96838         0.071696      0.020498     -0.067352
      2.12574     10.81937      7.01706         0.035306      0.029200     -0.072307
      2.12574      5.23623      7.01706         0.035306     -0.029200     -0.072307
      9.32866     13.65776      6.14412        -0.263977     -0.012216      0.227608
      9.32866      2.39784      6.14412        -0.263977      0.012216      0.227608
      4.53918     11.30040      6.65194        -0.035549      0.018189      0.097994
      4.53918      4.75520      6.65194        -0.035549     -0.018189      0.097994
      1.31929      8.02780      8.44840         0.255281      0.000000     -0.292766
      8.30814     10.94809      4.35428         0.064797     -0.075382     -0.067143
      8.30814      5.10751      4.35428         0.064797      0.075382     -0.067143
      1.44795     13.91842      9.05605         0.097869     -0.125825     -0.015562
      1.44795      2.13718      9.05605         0.097869      0.125825     -0.015562
      6.32322     10.97163      9.04673         0.107395      0.120841     -0.022485
      6.32322      5.08397      9.04673         0.107395     -0.120841     -0.022485
      1.58018     11.02851      4.01372         0.026595      0.085793      0.071851
      1.58018      5.02709      4.01372         0.026595     -0.085793      0.071851
      2.92378      8.02780      2.46691         0.002520      0.000000     -0.072943
      5.03625      4.03356      0.40018        -0.107047      0.130395      0.004621
      5.03625     12.02204      0.40018        -0.107047     -0.130395      0.004621
      9.57146      4.03233      0.76671         0.032044      0.016952      0.085012
      9.57146     12.02327      0.76671         0.032044     -0.016952      0.085012
      0.71736      6.08593     -0.33861         0.028665      0.040669     -0.042352
      0.71736      9.96967     -0.33861         0.028665     -0.040669     -0.042352
      7.93174      5.78032      0.15133         0.074148      0.061155     -0.113515
      7.93174     10.27528      0.15133         0.074148     -0.061155     -0.113515
      4.07320      1.82858      0.02608        -0.164131     -0.084714      0.013462
      4.07320     14.22702      0.02608        -0.164131      0.084714      0.013462
      5.77153      2.12943      1.75510        -0.075742      0.078929     -0.046387
      5.77153     13.92617      1.75510        -0.075742     -0.078929     -0.046387
      9.51686      6.06444      1.99593         0.032697      0.006677      0.088273
      9.51686      9.99116      1.99593         0.032697     -0.006677      0.088273
      3.56282      3.06194      2.09562         0.119292     -0.016291      0.041576
      3.56282     12.99366      2.09562         0.119292      0.016291      0.041576
      4.86066      8.02780     10.44194        -0.048841      0.000000      0.038549
      6.16244      0.00000     10.41982         0.058492      0.000000      0.042597
     -0.59520      0.00000     10.49734        -0.177666      0.000000     -0.156464
      1.26341      2.52521      3.03804         0.050548     -0.036859     -0.056323
      1.26341     13.53039      3.03804         0.050548      0.036859     -0.056323
      5.65347     13.47758      9.82656        -0.041449      0.200000     -0.008718
      5.65347      2.57802      9.82656        -0.041449     -0.200000     -0.008718
      0.76134     10.57366      9.99856         0.043305      0.031336      0.059922
      0.76134      5.48194      9.99856         0.043305     -0.031336      0.059922
      7.99290      2.70253      2.88851        -0.247596      0.220565     -0.084993
      7.99290     13.35307      2.88851        -0.247596     -0.220565     -0.084993
      5.91556      0.00000      8.00669         0.192308      0.000000      0.072726
      1.20070      8.02780      7.42531         0.049692      0.000000      0.016938
      0.42095      8.02780      8.86030        -0.150344      0.000000      0.011905
      7.35502     10.81485      4.07754         0.011213     -0.062408      0.025114
      7.35502      5.24075      4.07754         0.011213      0.062408      0.025114
      8.66951     10.04756      4.23172         0.033816      0.008836      0.113502
      8.66951      6.00804      4.23172         0.033816     -0.008836      0.113502
      2.16518     14.27327      8.45811         0.002324     -0.057801      0.022690
      2.16518      1.78233      8.45811         0.002324      0.057801      0.022690
      0.57334     14.32781      8.79472        -0.017653     -0.083085     -0.077482
      0.57334      1.72779      8.79472        -0.017653      0.083085     -0.077482
      7.26937     10.81425      8.84856        -0.027045      0.130054     -0.125184
      7.26937      5.24135      8.84856        -0.027045     -0.130054     -0.125184
      5.88690     10.10090      9.01066        -0.035106      0.017114     -0.085117
      5.88690      5.95470      9.01066        -0.035106     -0.017114     -0.085117
      1.41689     10.17558      4.47180        -0.045437     -0.140204     -0.037296
      1.41689      5.88002      4.47180        -0.045437      0.140204     -0.037296
      2.00963     11.58700      4.68680        -0.125655     -0.008392     -0.122244
      2.00963      4.46860      4.68680        -0.125655      0.008392     -0.122244
      2.23753      8.02780      3.16189        -0.023688      0.000000     -0.011277
      3.79603      8.02780      2.90461         0.029769      0.000000     -0.089400
      4.67459      8.02780     11.40190         0.053595      0.000000      0.011668
      5.85385      8.02780     10.34543        -0.091696      0.000000     -0.091327
      5.39361      0.00000      8.85783        -0.007806      0.000000     -0.396625
     -0.89061      0.00000     11.41047        -0.122800      0.000000      0.519499
      5.60775      0.00000     11.20928         0.159770      0.000000      0.283606
      0.36589      0.00000     10.46636         0.542459      0.000000      0.073844
      2.17182      2.69967      2.58048        -0.048393      0.013843      0.005725
      2.17182     13.35593      2.58048        -0.048393     -0.013843      0.005725
      0.86822      1.76352      2.53528         0.100222      0.093162      0.229987
      0.86822     14.29208      2.53528         0.100222     -0.093162      0.229987
      5.88372     12.83803     10.51726         0.068007     -0.084938     -0.015586
      5.88372      3.21757     10.51726         0.068007      0.084938     -0.015586
      5.86476     14.40807     10.13988         0.002773      0.105277     -0.075413
      5.86476      1.64753     10.13988         0.002773     -0.105277     -0.075413
      0.08276      9.85990      9.86433        -0.085074      0.065734      0.069479
      0.08276      6.19570      9.86433        -0.085074     -0.065734      0.069479
      1.38182     10.20390     10.65798         0.006101      0.068941     -0.015118
      1.38182      5.85170     10.65798         0.006101     -0.068941     -0.015118
      8.38234      1.81922      2.71863         0.047377     -0.230785      0.011729
      8.38234     14.23638      2.71863         0.047377      0.230785      0.011729
      7.19709      2.69000      2.24935         0.063883     -0.010413      0.061764
      7.19709     13.36560      2.24935         0.063883      0.010413      0.061764
      6.80346      0.00000      5.99477         0.153453      0.000000     -0.083491
      5.28859      0.00000      7.25503        -0.218836      0.000000      0.173092
 -----------------------------------------------------------------------------------
    total drift:                                0.002853      0.000000     -0.047569


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.4538092062 eV

  energy  without entropy=     -669.4101139185  energy(sigma->0) =     -669.43196156
 
 d Force = 0.3384686E-02[ 0.809E-03, 0.596E-02]  d Energy = 0.3579039E-02-0.194E-03
 d Force = 0.2114889E+01[ 0.213E+01, 0.210E+01]  d Ewald  = 0.2114887E+01 0.216E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2236719E-01  (-0.2397603E+01)
 number of electron     560.0000001 magnetization 
 augmentation part       34.6898851 magnetization 

  free energy =  -0.661266283083E+03  energy without entropy=  -0.661230296559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1369240E+00  (-0.1590567E+00)
 number of electron     559.9999998 magnetization 
 augmentation part       34.4496388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3572
  0.3572

  free energy =  -0.661403207118E+03  energy without entropy=  -0.661336916095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.5190955E-01  (-0.9209525E-01)
 number of electron     560.0000001 magnetization 
 augmentation part       34.7677978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5660
  0.9580  0.1740

  free energy =  -0.661351297564E+03  energy without entropy=  -0.661341534869E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2769872E-01  (-0.2118884E-02)
 number of electron     560.0000001 magnetization 
 augmentation part       34.6260146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4502
  0.9645  0.2187  0.1674

  free energy =  -0.661323598842E+03  energy without entropy=  -0.661277739460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.7348052E-02  (-0.1130423E-01)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6636031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7007
  1.5243  0.9597  0.1859  0.1330

  free energy =  -0.661316250790E+03  energy without entropy=  -0.661276178873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1395255E-02  (-0.5756918E-03)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6440589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8706
  2.1016  1.0955  0.8334  0.1879  0.1345

  free energy =  -0.661314855535E+03  energy without entropy=  -0.661271385141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.9750516E-04  (-0.4003153E-03)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6440589 magnetization 

  free energy =  -0.661314758030E+03  energy without entropy=  -0.661272441483E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3951       2 -39.1110       3 -38.4855       4 -38.4855       5 -39.9266
       6 -37.9815       7 -37.2235       8 -37.2235       9 -41.6601      10 -41.6601
      11 -44.7200      12 -44.7200      13 -44.3950      14 -44.9844      15 -44.4337
      16 -44.4337      17 -99.5508      18 -99.5508      19-100.0914      20-100.0914
      21 -96.0111      22 -96.0111      23 -96.0977      24 -96.0977      25 -96.9006
      26 -98.2976      27 -98.1471      28 -98.1471      29 -99.0357      30 -96.5067
      31 -95.8326      32 -95.8326      33 -79.6749      34 -79.6749      35 -79.2199
      36 -79.2199      37 -79.3282      38 -79.3282      39 -79.4015      40 -79.4015
      41 -79.9607      42 -79.9607      43 -79.6275      44 -79.6275      45 -78.7049
      46 -78.7049      47 -79.5671      48 -79.5671      49 -79.8349      50 -77.9621
      51 -77.9621      52 -80.3241      53 -80.3241      54 -80.4240      55 -80.4240
      56 -78.4503      57 -78.4503      58 -77.8284      59 -75.5342      60 -75.5342
      61 -75.8523      62 -75.8523      63 -75.6330      64 -75.6330      65 -75.6095
      66 -75.6095      67 -75.7307      68 -75.7307      69 -75.9275      70 -75.9275
      71 -75.8093      72 -75.8093      73 -75.9746      74 -75.9746      75 -81.3402
      76 -79.1122      77 -81.5021      78 -77.5241      79 -77.5241      80 -80.4363
      81 -80.4363      82 -80.9738      83 -80.9738      84 -77.4267      85 -77.4267
      86 -80.1683      87 -42.2777      88 -43.2993      89 -41.1108      90 -41.1108
      91 -41.8903      92 -41.8903      93 -43.5550      94 -43.5550      95 -43.5427
      96 -43.5427      97 -43.9748      98 -43.9748      99 -44.1910     100 -44.1910
     101 -41.9885     102 -41.9885     103 -42.4381     104 -42.4381     105 -41.7191
     106 -41.8196     107 -44.9800     108 -44.4579     109 -43.6494     110 -45.3791
     111 -43.9230     112 -45.3118     113 -40.1122     114 -40.1122     115 -41.1915
     116 -41.1915     117 -44.4256     118 -44.4256     119 -43.4414     120 -43.4414
     121 -44.0519     122 -44.0519     123 -44.7348     124 -44.7348     125 -41.1916
     126 -41.1916     127 -40.2380     128 -40.2380     129 -42.7860     130 -43.7340
 
 
 
 E-fermi :  -1.9273     XC(G=0):  -4.2128     alpha+bet : -3.1975

 Fermi energy:        -1.9272556794

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6091      2.00000
      2     -31.8427      2.00000
      3     -31.2123      2.00000
      4     -31.2123      2.00000
      5     -30.6977      2.00000
      6     -30.1108      2.00000
      7     -29.9510      2.00000
      8     -29.9499      2.00000
      9     -28.6335      2.00000
     10     -28.6250      2.00000
     11     -27.8790      2.00000
     12     -27.8744      2.00000
     13     -26.1986      2.00000
     14     -25.8155      2.00000
     15     -25.5293      2.00000
     16     -25.5194      2.00000
     17     -25.1946      2.00000
     18     -25.1420      2.00000
     19     -25.0275      2.00000
     20     -24.9546      2.00000
     21     -24.9004      2.00000
     22     -24.8956      2.00000
     23     -24.8405      2.00000
     24     -24.6127      2.00000
     25     -24.5756      2.00000
     26     -24.4827      2.00000
     27     -24.4673      2.00000
     28     -24.4670      2.00000
     29     -24.4418      2.00000
     30     -24.4410      2.00000
     31     -24.4229      2.00000
     32     -24.2493      2.00000
     33     -24.0882      2.00000
     34     -24.0860      2.00000
     35     -23.8966      2.00000
     36     -23.8951      2.00000
     37     -23.6476      2.00000
     38     -23.6473      2.00000
     39     -23.6001      2.00000
     40     -23.5653      2.00000
     41     -23.1558      2.00000
     42     -23.1543      2.00000
     43     -23.0869      2.00000
     44     -22.6324      2.00000
     45     -22.6321      2.00000
     46     -22.5377      2.00000
     47     -22.1770      2.00000
     48     -22.1666      2.00000
     49     -22.0076      2.00000
     50     -22.0053      2.00000
     51     -20.4279      2.00000
     52     -20.4265      2.00000
     53     -20.4153      2.00000
     54     -20.4143      2.00000
     55     -20.3707      2.00000
     56     -20.3685      2.00000
     57     -20.2914      2.00000
     58     -20.2897      2.00000
     59     -20.1123      2.00000
     60     -20.1117      2.00000
     61     -19.9116      2.00000
     62     -19.9066      2.00000
     63     -19.1949      2.00000
     64     -17.8381      2.00000
     65     -17.7727      2.00000
     66     -17.7321      2.00000
     67     -16.4445      2.00000
     68     -16.2808      2.00000
     69     -16.1208      2.00000
     70     -16.0397      2.00000
     71     -15.9291      2.00000
     72     -15.6877      2.00000
     73     -15.6401      2.00000
     74     -15.3939      2.00000
     75     -15.1211      2.00000
     76     -15.1195      2.00000
     77     -14.7563      2.00000
     78     -14.7530      2.00000
     79     -14.7000      2.00000
     80     -14.6974      2.00000
     81     -14.6460      2.00000
     82     -14.6446      2.00000
     83     -14.3075      2.00000
     84     -14.2843      2.00000
     85     -14.2830      2.00000
     86     -14.1757      2.00000
     87     -14.1549      2.00000
     88     -13.9945      2.00000
     89     -13.9511      2.00000
     90     -13.8520      2.00000
     91     -13.6770      2.00000
     92     -13.6568      2.00000
     93     -13.6194      2.00000
     94     -13.5470      2.00000
     95     -13.5377      2.00000
     96     -13.5317      2.00000
     97     -13.4844      2.00000
     98     -13.4727      2.00000
     99     -13.4559      2.00000
    100     -13.3902      2.00000
    101     -13.3876      2.00000
    102     -13.3141      2.00000
    103     -13.2702      2.00000
    104     -13.2454      2.00000
    105     -12.9624      2.00000
    106     -12.9620      2.00000
    107     -12.8450      2.00000
    108     -12.8171      2.00000
    109     -12.8084      2.00000
    110     -12.2420      2.00000
    111     -12.0278      2.00000
    112     -11.9122      2.00000
    113     -11.6725      2.00000
    114     -11.6320      2.00000
    115     -11.5931      2.00000
    116     -11.4723      2.00000
    117     -11.3979      2.00000
    118     -11.3784      2.00000
    119     -11.2979      2.00000
    120     -11.2791      2.00000
    121     -11.1079      2.00000
    122     -11.0303      2.00000
    123     -10.8901      2.00000
    124     -10.8670      2.00000
    125     -10.8267      2.00000
    126     -10.8103      2.00000
    127     -10.6071      2.00000
    128     -10.5837      2.00000
    129     -10.4865      2.00000
    130     -10.4325      2.00000
    131     -10.4320      2.00000
    132     -10.3914      2.00000
    133     -10.3153      2.00000
    134     -10.2849      2.00000
    135     -10.2226      2.00000
    136     -10.2202      2.00000
    137     -10.0775      2.00000
    138      -9.9239      2.00000
    139      -9.8555      2.00000
    140      -9.8364      2.00000
    141      -9.7782      2.00000
    142      -9.7366      2.00000
    143      -9.6561      2.00000
    144      -9.6167      2.00000
    145      -9.5915      2.00000
    146      -9.5303      2.00000
    147      -9.5084      2.00000
    148      -9.4640      2.00000
    149      -9.2921      2.00000
    150      -9.1037      2.00000
    151      -9.1024      2.00000
    152      -8.7581      2.00000
    153      -8.7199      2.00000
    154      -8.5178      2.00000
    155      -8.4970      2.00000
    156      -8.3934      2.00000
    157      -8.3674      2.00000
    158      -8.3220      2.00000
    159      -8.2769      2.00000
    160      -8.2374      2.00000
    161      -8.1529      2.00000
    162      -8.1140      2.00000
    163      -8.0536      2.00000
    164      -8.0397      2.00000
    165      -7.9741      2.00000
    166      -7.9607      2.00000
    167      -7.9365      2.00000
    168      -7.9018      2.00000
    169      -7.8582      2.00000
    170      -7.7983      2.00000
    171      -7.7835      2.00000
    172      -7.7770      2.00000
    173      -7.7412      2.00000
    174      -7.7032      2.00000
    175      -7.6724      2.00000
    176      -7.6343      2.00000
    177      -7.6022      2.00000
    178      -7.5390      2.00000
    179      -7.4969      2.00000
    180      -7.4708      2.00000
    181      -7.4637      2.00000
    182      -7.3545      2.00000
    183      -7.3461      2.00000
    184      -7.2864      2.00000
    185      -7.2732      2.00000
    186      -7.2294      2.00000
    187      -7.2209      2.00000
    188      -7.2001      2.00000
    189      -7.1852      2.00000
    190      -7.1502      2.00000
    191      -7.1416      2.00000
    192      -7.1142      2.00000
    193      -7.1028      2.00000
    194      -7.0751      2.00000
    195      -7.0632      2.00000
    196      -7.0402      2.00000
    197      -6.8282      2.00000
    198      -6.7806      2.00000
    199      -6.6852      2.00000
    200      -6.6757      2.00000
    201      -6.6308      2.00000
    202      -6.6132      2.00000
    203      -6.5641      2.00000
    204      -6.5259      2.00000
    205      -6.4897      2.00000
    206      -6.4131      2.00000
    207      -6.3916      2.00000
    208      -6.3185      2.00000
    209      -6.2695      2.00000
    210      -6.2489      2.00000
    211      -6.2451      2.00000
    212      -6.1321      2.00000
    213      -6.1214      2.00000
    214      -6.0297      2.00000
    215      -6.0036      2.00000
    216      -5.9741      2.00000
    217      -5.9149      2.00000
    218      -5.8784      2.00000
    219      -5.8338      2.00000
    220      -5.8098      2.00000
    221      -5.7585      2.00000
    222      -5.7341      2.00000
    223      -5.5828      2.00000
    224      -5.5753      2.00000
    225      -5.5023      2.00000
    226      -5.4909      2.00000
    227      -5.4075      2.00000
    228      -5.3440      2.00000
    229      -5.3049      2.00000
    230      -5.2709      2.00000
    231      -5.2347      2.00000
    232      -5.1107      2.00000
    233      -5.0740      2.00000
    234      -4.8258      2.00000
    235      -4.8072      2.00000
    236      -4.7584      2.00000
    237      -4.7348      2.00000
    238      -4.6754      2.00000
    239      -4.6597      2.00000
    240      -4.5581      2.00000
    241      -4.5198      2.00000
    242      -4.4727      2.00000
    243      -4.4459      2.00000
    244      -4.4116      2.00000
    245      -4.3728      2.00000
    246      -4.2629      2.00000
    247      -4.2606      2.00000
    248      -4.2180      2.00000
    249      -4.1984      2.00000
    250      -4.1586      2.00000
    251      -4.1269      2.00000
    252      -4.1218      2.00000
    253      -4.0279      2.00000
    254      -4.0096      2.00000
    255      -4.0085      2.00000
    256      -3.9447      2.00000
    257      -3.9353      2.00000
    258      -3.9051      2.00000
    259      -3.8587      2.00000
    260      -3.8552      2.00000
    261      -3.8374      2.00000
    262      -3.7394      2.00000
    263      -3.6667      2.00000
    264      -3.6318      2.00000
    265      -3.6130      2.00000
    266      -3.5171      2.00000
    267      -3.4828      2.00000
    268      -3.3996      2.00000
    269      -2.4202      2.00000
    270      -2.3647      2.00000
    271      -2.3470      2.00000
    272      -2.3190      2.00000
    273      -2.2043      2.00000
    274      -2.1823      2.00000
    275      -2.0694      1.99994
    276      -2.0610      1.99985
    277      -2.0461      1.99922
    278      -2.0099      1.98061
    279      -1.9889      1.91894
    280      -1.9528      1.53080
    281      -1.9297      1.05542
    282      -0.8542      0.00000
    283      -0.2256      0.00000
    284       0.1196      0.00000
    285       0.3412      0.00000
    286       0.5471      0.00000
    287       0.6556      0.00000
    288       0.7335      0.00000
    289       0.8531      0.00000
    290       1.2217      0.00000
    291       1.2322      0.00000
    292       1.4708      0.00000
    293       1.5443      0.00000
    294       1.5527      0.00000
    295       1.7417      0.00000
    296       1.9070      0.00000
    297       1.9659      0.00000
    298       1.9695      0.00000
    299       2.0280      0.00000
    300       2.1295      0.00000
    301       2.2642      0.00000
    302       2.2997      0.00000
    303       2.3501      0.00000
    304       2.3599      0.00000
    305       2.5462      0.00000
    306       2.5638      0.00000
    307       2.5706      0.00000
    308       2.6153      0.00000
    309       2.6434      0.00000
    310       2.7025      0.00000
    311       2.7378      0.00000
    312       2.7998      0.00000
    313       2.8726      0.00000
    314       2.9006      0.00000
    315       2.9308      0.00000
    316       3.0513      0.00000
    317       3.0860      0.00000
    318       3.0959      0.00000
    319       3.1516      0.00000
    320       3.1750      0.00000
    321       3.1799      0.00000
    322       3.1934      0.00000
    323       3.2885      0.00000
    324       3.3141      0.00000
    325       3.3400      0.00000
    326       3.3993      0.00000
    327       3.4162      0.00000
    328       3.4982      0.00000
    329       3.5194      0.00000
    330       3.5528      0.00000
    331       3.6030      0.00000
    332       3.6129      0.00000
    333       3.6456      0.00000
    334       3.6986      0.00000
    335       3.7062      0.00000
    336       3.7295      0.00000
    337       3.7609      0.00000
    338       3.8117      0.00000
    339       3.8320      0.00000
    340       3.8663      0.00000
    341       3.8896      0.00000
    342       3.9370      0.00000
    343       3.9508      0.00000
    344       3.9685      0.00000
    345       4.0105      0.00000
    346       4.0358      0.00000
    347       4.0638      0.00000
    348       4.1409      0.00000
    349       4.1504      0.00000
    350       4.1777      0.00000
    351       4.2432      0.00000
    352       4.3076      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6091      2.00000
      2     -31.8427      2.00000
      3     -31.2123      2.00000
      4     -31.2123      2.00000
      5     -30.6977      2.00000
      6     -30.1108      2.00000
      7     -29.9510      2.00000
      8     -29.9499      2.00000
      9     -28.6334      2.00000
     10     -28.6250      2.00000
     11     -27.8791      2.00000
     12     -27.8745      2.00000
     13     -26.1986      2.00000
     14     -25.8154      2.00000
     15     -25.5294      2.00000
     16     -25.5195      2.00000
     17     -25.1946      2.00000
     18     -25.1420      2.00000
     19     -25.0271      2.00000
     20     -24.9541      2.00000
     21     -24.9009      2.00000
     22     -24.8961      2.00000
     23     -24.8404      2.00000
     24     -24.6125      2.00000
     25     -24.5753      2.00000
     26     -24.4824      2.00000
     27     -24.4673      2.00000
     28     -24.4670      2.00000
     29     -24.4417      2.00000
     30     -24.4408      2.00000
     31     -24.4227      2.00000
     32     -24.2493      2.00000
     33     -24.0885      2.00000
     34     -24.0862      2.00000
     35     -23.8966      2.00000
     36     -23.8951      2.00000
     37     -23.6478      2.00000
     38     -23.6475      2.00000
     39     -23.6000      2.00000
     40     -23.5652      2.00000
     41     -23.1558      2.00000
     42     -23.1543      2.00000
     43     -23.0869      2.00000
     44     -22.6325      2.00000
     45     -22.6321      2.00000
     46     -22.5376      2.00000
     47     -22.1964      2.00000
     48     -22.1861      2.00000
     49     -21.9855      2.00000
     50     -21.9831      2.00000
     51     -20.4270      2.00000
     52     -20.4255      2.00000
     53     -20.4147      2.00000
     54     -20.4139      2.00000
     55     -20.3700      2.00000
     56     -20.3678      2.00000
     57     -20.2929      2.00000
     58     -20.2911      2.00000
     59     -20.1170      2.00000
     60     -20.1161      2.00000
     61     -19.9117      2.00000
     62     -19.9066      2.00000
     63     -19.1950      2.00000
     64     -17.8387      2.00000
     65     -17.7725      2.00000
     66     -17.7325      2.00000
     67     -16.4443      2.00000
     68     -16.2804      2.00000
     69     -16.1207      2.00000
     70     -16.0400      2.00000
     71     -15.9290      2.00000
     72     -15.6882      2.00000
     73     -15.6400      2.00000
     74     -15.3943      2.00000
     75     -15.1201      2.00000
     76     -15.1195      2.00000
     77     -14.7561      2.00000
     78     -14.7531      2.00000
     79     -14.6985      2.00000
     80     -14.6961      2.00000
     81     -14.6461      2.00000
     82     -14.6446      2.00000
     83     -14.3068      2.00000
     84     -14.2842      2.00000
     85     -14.2762      2.00000
     86     -14.1757      2.00000
     87     -14.1552      2.00000
     88     -13.9649      2.00000
     89     -13.9563      2.00000
     90     -13.8748      2.00000
     91     -13.6834      2.00000
     92     -13.6575      2.00000
     93     -13.6196      2.00000
     94     -13.5457      2.00000
     95     -13.5372      2.00000
     96     -13.5319      2.00000
     97     -13.4793      2.00000
     98     -13.4737      2.00000
     99     -13.4558      2.00000
    100     -13.3901      2.00000
    101     -13.3878      2.00000
    102     -13.3140      2.00000
    103     -13.2734      2.00000
    104     -13.2441      2.00000
    105     -12.9384      2.00000
    106     -12.9327      2.00000
    107     -12.8802      2.00000
    108     -12.8449      2.00000
    109     -12.8138      2.00000
    110     -12.2455      2.00000
    111     -12.0140      2.00000
    112     -11.9350      2.00000
    113     -11.6749      2.00000
    114     -11.6385      2.00000
    115     -11.6261      2.00000
    116     -11.5382      2.00000
    117     -11.3818      2.00000
    118     -11.3690      2.00000
    119     -11.2485      2.00000
    120     -11.2108      2.00000
    121     -11.0534      2.00000
    122     -11.0058      2.00000
    123     -10.8948      2.00000
    124     -10.8300      2.00000
    125     -10.7262      2.00000
    126     -10.7024      2.00000
    127     -10.6381      2.00000
    128     -10.6082      2.00000
    129     -10.4734      2.00000
    130     -10.4282      2.00000
    131     -10.4211      2.00000
    132     -10.3911      2.00000
    133     -10.3283      2.00000
    134     -10.2881      2.00000
    135     -10.2871      2.00000
    136     -10.2211      2.00000
    137     -10.2099      2.00000
    138     -10.1203      2.00000
    139     -10.0725      2.00000
    140      -9.9137      2.00000
    141      -9.8581      2.00000
    142      -9.8371      2.00000
    143      -9.6562      2.00000
    144      -9.6386      2.00000
    145      -9.5499      2.00000
    146      -9.5431      2.00000
    147      -9.4565      2.00000
    148      -9.0834      2.00000
    149      -9.0696      2.00000
    150      -9.0549      2.00000
    151      -9.0467      2.00000
    152      -8.7943      2.00000
    153      -8.7654      2.00000
    154      -8.4678      2.00000
    155      -8.3841      2.00000
    156      -8.3794      2.00000
    157      -8.3768      2.00000
    158      -8.3508      2.00000
    159      -8.3152      2.00000
    160      -8.3047      2.00000
    161      -8.1866      2.00000
    162      -8.1826      2.00000
    163      -8.1367      2.00000
    164      -8.0436      2.00000
    165      -8.0322      2.00000
    166      -8.0015      2.00000
    167      -7.9029      2.00000
    168      -7.8362      2.00000
    169      -7.8303      2.00000
    170      -7.8237      2.00000
    171      -7.7591      2.00000
    172      -7.7074      2.00000
    173      -7.6734      2.00000
    174      -7.6709      2.00000
    175      -7.6330      2.00000
    176      -7.6244      2.00000
    177      -7.6085      2.00000
    178      -7.5901      2.00000
    179      -7.5871      2.00000
    180      -7.5161      2.00000
    181      -7.4241      2.00000
    182      -7.3486      2.00000
    183      -7.3389      2.00000
    184      -7.2884      2.00000
    185      -7.2716      2.00000
    186      -7.2643      2.00000
    187      -7.2215      2.00000
    188      -7.1896      2.00000
    189      -7.1751      2.00000
    190      -7.1478      2.00000
    191      -7.1310      2.00000
    192      -7.1233      2.00000
    193      -7.1225      2.00000
    194      -7.0718      2.00000
    195      -7.0711      2.00000
    196      -7.0470      2.00000
    197      -6.8151      2.00000
    198      -6.7817      2.00000
    199      -6.6807      2.00000
    200      -6.6722      2.00000
    201      -6.6275      2.00000
    202      -6.6200      2.00000
    203      -6.5633      2.00000
    204      -6.5205      2.00000
    205      -6.4877      2.00000
    206      -6.4091      2.00000
    207      -6.3942      2.00000
    208      -6.3463      2.00000
    209      -6.2791      2.00000
    210      -6.2736      2.00000
    211      -6.2328      2.00000
    212      -6.1285      2.00000
    213      -6.1203      2.00000
    214      -6.0422      2.00000
    215      -6.0003      2.00000
    216      -5.9757      2.00000
    217      -5.9288      2.00000
    218      -5.8616      2.00000
    219      -5.8260      2.00000
    220      -5.8075      2.00000
    221      -5.7432      2.00000
    222      -5.7315      2.00000
    223      -5.5872      2.00000
    224      -5.5857      2.00000
    225      -5.4812      2.00000
    226      -5.4799      2.00000
    227      -5.4035      2.00000
    228      -5.3348      2.00000
    229      -5.2880      2.00000
    230      -5.2596      2.00000
    231      -5.2399      2.00000
    232      -5.1002      2.00000
    233      -5.0639      2.00000
    234      -4.8492      2.00000
    235      -4.8143      2.00000
    236      -4.8140      2.00000
    237      -4.7678      2.00000
    238      -4.7163      2.00000
    239      -4.6707      2.00000
    240      -4.5578      2.00000
    241      -4.5071      2.00000
    242      -4.4394      2.00000
    243      -4.4393      2.00000
    244      -4.3881      2.00000
    245      -4.3484      2.00000
    246      -4.2552      2.00000
    247      -4.2468      2.00000
    248      -4.2344      2.00000
    249      -4.2074      2.00000
    250      -4.1711      2.00000
    251      -4.1337      2.00000
    252      -4.1099      2.00000
    253      -4.0315      2.00000
    254      -4.0119      2.00000
    255      -3.9988      2.00000
    256      -3.9384      2.00000
    257      -3.9359      2.00000
    258      -3.9016      2.00000
    259      -3.8878      2.00000
    260      -3.8871      2.00000
    261      -3.8408      2.00000
    262      -3.7561      2.00000
    263      -3.6589      2.00000
    264      -3.6529      2.00000
    265      -3.6319      2.00000
    266      -3.5135      2.00000
    267      -3.4817      2.00000
    268      -3.4061      2.00000
    269      -2.4208      2.00000
    270      -2.3641      2.00000
    271      -2.3460      2.00000
    272      -2.3195      2.00000
    273      -2.1813      2.00000
    274      -2.1623      2.00000
    275      -2.0747      1.99997
    276      -2.0635      1.99988
    277      -2.0531      1.99963
    278      -2.0143      1.98620
    279      -1.9916      1.93137
    280      -1.9569      1.59816
    281      -1.7626      0.00000
    282      -0.6501      0.00000
    283      -0.2812      0.00000
    284      -0.1384      0.00000
    285      -0.0717      0.00000
    286       0.4059      0.00000
    287       0.8096      0.00000
    288       0.9190      0.00000
    289       1.1433      0.00000
    290       1.2284      0.00000
    291       1.3333      0.00000
    292       1.4592      0.00000
    293       1.4942      0.00000
    294       1.5632      0.00000
    295       1.7737      0.00000
    296       1.7964      0.00000
    297       1.9903      0.00000
    298       2.0606      0.00000
    299       2.1107      0.00000
    300       2.2208      0.00000
    301       2.2900      0.00000
    302       2.2974      0.00000
    303       2.3302      0.00000
    304       2.4572      0.00000
    305       2.5020      0.00000
    306       2.5684      0.00000
    307       2.6158      0.00000
    308       2.6562      0.00000
    309       2.7051      0.00000
    310       2.7612      0.00000
    311       2.8214      0.00000
    312       2.8415      0.00000
    313       2.9042      0.00000
    314       2.9200      0.00000
    315       2.9346      0.00000
    316       3.0139      0.00000
    317       3.0226      0.00000
    318       3.0418      0.00000
    319       3.0767      0.00000
    320       3.1439      0.00000
    321       3.1477      0.00000
    322       3.1990      0.00000
    323       3.2281      0.00000
    324       3.3240      0.00000
    325       3.3486      0.00000
    326       3.3910      0.00000
    327       3.4253      0.00000
    328       3.4472      0.00000
    329       3.5229      0.00000
    330       3.5347      0.00000
    331       3.5729      0.00000
    332       3.6157      0.00000
    333       3.6203      0.00000
    334       3.6412      0.00000
    335       3.7022      0.00000
    336       3.7111      0.00000
    337       3.7186      0.00000
    338       3.7812      0.00000
    339       3.7996      0.00000
    340       3.8666      0.00000
    341       3.8681      0.00000
    342       3.8998      0.00000
    343       3.9244      0.00000
    344       3.9586      0.00000
    345       3.9677      0.00000
    346       4.0156      0.00000
    347       4.0270      0.00000
    348       4.0399      0.00000
    349       4.0650      0.00000
    350       4.1142      0.00000
    351       4.1376      0.00000
    352       4.1997      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.306   0.000  -0.003   0.002   0.000  -0.003   0.002
 -0.306  -1.858   0.000  -0.004   0.004   0.000  -0.004   0.004
  0.000   0.000 -17.276   0.000  -0.000 -17.011   0.000  -0.000
 -0.003  -0.004   0.000 -17.293  -0.003   0.000 -17.028  -0.003
  0.002   0.004  -0.000  -0.003 -17.293  -0.000  -0.003 -17.027
  0.000   0.000 -17.011   0.000  -0.000 -16.743   0.000  -0.000
 -0.003  -0.004   0.000 -17.028  -0.003   0.000 -16.759  -0.003
  0.002   0.004  -0.000  -0.003 -17.027  -0.000  -0.003 -16.759
 -0.000  -0.000   0.003   0.000   0.000   0.003   0.000   0.000
  0.000   0.000  -0.004   0.000   0.000  -0.004   0.000   0.000
 -0.004  -0.001  -0.000  -0.005  -0.002  -0.000  -0.005  -0.002
 -0.002  -0.001   0.000   0.003  -0.003   0.000   0.003  -0.003
 -0.007  -0.001  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.065   0.065   0.000   0.066  -0.066   0.000   0.000   0.003   0.002   0.005
 -0.006   0.204   0.000   0.133  -0.217   0.000  -0.096   0.176   0.000   0.000  -0.010  -0.009  -0.016
  0.000   0.000   3.980   0.000   0.000  -1.861   0.000   0.000  -0.071   0.077   0.000   0.000   0.000
 -0.065   0.133   0.000   2.717  -0.254   0.000  -0.795   0.219   0.000   0.000   0.018  -0.019  -0.049
  0.065  -0.217   0.000  -0.254   2.718   0.000   0.218  -0.788   0.000   0.000   0.034  -0.016  -0.008
  0.000   0.000  -1.861   0.000   0.000   1.756   0.000   0.000   0.059  -0.062   0.000   0.000   0.000
  0.066  -0.096   0.000  -0.795   0.218   0.000   0.881  -0.185   0.000   0.000  -0.008   0.013   0.043
 -0.066   0.176   0.000   0.219  -0.788   0.000  -0.185   0.866   0.000   0.000  -0.027   0.019   0.001
  0.000   0.000  -0.071   0.000   0.000   0.059   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.077   0.000   0.000  -0.062   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.018   0.034   0.000  -0.008  -0.027   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.009   0.000  -0.019  -0.016   0.000   0.013   0.019   0.000   0.000  -0.001   0.002   0.001
  0.005  -0.016   0.000  -0.049  -0.008   0.000   0.043   0.001   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196508
  Edisp (eV):   -8.21014

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89336.42833 88365.22494************     0.00000     0.00000   224.13817
  Hartree 98469.69499 98126.16652-86552.45078    -0.00000    -0.00000   190.30074
  E(xc)   -2501.24619 -2504.72341 -2506.08100     0.00000     0.00000     0.11920
  Local  ************************178832.28387    -0.00000    -0.00000  -402.96214
  n-local  -660.66401  -678.54668  -684.66183    -0.00000    -0.00000    -2.58009
  augment   149.99933   159.83693   162.58991     0.00000    -0.00000    -1.86109
  Kinetic 10098.20287 10287.50677 10296.47964    -0.00001    -0.00000    -5.02620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.49311    -8.73649    -7.12751     0.00000     0.00000     0.08963
  -------------------------------------------------------------------------------------
  Total      -9.69908     4.58765    -2.30250     0.00000     0.00000     2.21822
  in kB      -4.21757     1.99491    -1.00123     0.00000     0.00000     0.96458
  external pressure =       -1.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.196E+03 0.252E-11 0.737E+03   -.195E+03 0.154E-12 -.738E+03   -.173E+01 0.000E+00 0.157E+01   -.379E-01 0.110E-11 0.131E+00
   -.148E+03 -.481E-12 -.200E+02   0.149E+03 0.791E-12 0.173E+02   -.858E+00 0.000E+00 0.237E+01   -.232E-01 0.206E-11 0.253E+00
   0.318E+02 -.619E+02 0.124E+03   -.317E+02 0.609E+02 -.129E+03   -.761E-01 0.910E+00 0.404E+01   0.259E-01 -.270E-01 0.225E+00
   0.318E+02 0.619E+02 0.124E+03   -.317E+02 -.609E+02 -.129E+03   -.761E-01 -.910E+00 0.404E+01   0.259E-01 0.270E-01 0.225E+00
   -.116E+03 0.297E-12 0.232E+02   0.114E+03 -.380E-12 -.256E+02   0.136E+01 0.000E+00 0.192E+01   -.466E-01 -.896E-12 0.138E+00
   0.165E+03 -.255E-12 0.115E+04   -.161E+03 -.835E-13 -.114E+04   -.386E+01 0.000E+00 -.723E+00   -.128E+00 -.450E-12 -.351E-01
   -.119E+03 -.122E+03 0.975E+03   0.119E+03 0.121E+03 -.975E+03   0.890E-01 0.851E+00 0.135E+00   -.149E-02 0.625E-01 0.910E-01
   -.119E+03 0.122E+03 0.975E+03   0.119E+03 -.121E+03 -.975E+03   0.890E-01 -.851E+00 0.135E+00   -.149E-02 -.625E-01 0.910E-01
   0.610E+01 -.165E+02 0.933E+02   -.655E+01 0.165E+02 -.951E+02   0.509E+00 -.678E-02 0.180E+01   -.581E-03 0.533E-02 0.445E-01
   0.610E+01 0.165E+02 0.933E+02   -.655E+01 -.165E+02 -.951E+02   0.509E+00 0.678E-02 0.180E+01   -.581E-03 -.533E-02 0.445E-01
   0.878E+01 -.175E+01 -.200E+03   -.977E+01 0.168E+01 0.200E+03   0.874E+00 0.123E+00 0.351E+00   0.165E-02 -.325E-01 0.355E-01
   0.878E+01 0.175E+01 -.200E+03   -.977E+01 -.168E+01 0.200E+03   0.874E+00 -.123E+00 0.351E+00   0.165E-02 0.325E-01 0.355E-01
   -.341E+01 -.168E-11 -.210E+03   0.402E+01 0.804E-12 0.209E+03   -.101E+01 0.000E+00 0.101E+01   0.627E-02 -.130E-12 0.132E-01
   0.109E+02 -.628E-12 -.269E+03   -.107E+02 0.435E-12 0.265E+03   0.382E-02 0.000E+00 0.347E+01   -.133E-01 0.212E-12 0.654E-01
   0.436E+01 -.150E+02 -.150E+03   -.383E+01 0.153E+02 0.149E+03   -.472E+00 -.321E+00 0.408E+00   -.188E-05 -.199E-01 0.278E-01
   0.436E+01 0.150E+02 -.150E+03   -.383E+01 -.153E+02 0.149E+03   -.472E+00 0.321E+00 0.408E+00   -.188E-05 0.199E-01 0.278E-01
   -.599E+00 0.411E+02 -.301E+03   0.396E+01 -.408E+02 0.295E+03   -.339E+01 -.396E+00 0.591E+01   0.208E-01 -.298E-01 0.757E-01
   -.599E+00 -.411E+02 -.301E+03   0.396E+01 0.408E+02 0.295E+03   -.339E+01 0.396E+00 0.591E+01   0.208E-01 0.298E-01 0.757E-01
   0.143E+01 0.207E+02 -.365E+03   -.172E+01 -.184E+02 0.364E+03   0.183E+00 -.223E+01 0.139E+01   -.239E-01 -.897E-01 0.163E+00
   0.143E+01 -.207E+02 -.365E+03   -.172E+01 0.184E+02 0.364E+03   0.183E+00 0.223E+01 0.139E+01   -.239E-01 0.897E-01 0.163E+00
   0.359E+02 0.173E+02 0.735E+03   -.370E+02 -.156E+02 -.739E+03   0.110E+01 -.156E+01 0.405E+01   -.133E-01 -.126E-01 0.453E-01
   0.359E+02 -.173E+02 0.735E+03   -.370E+02 0.156E+02 -.739E+03   0.110E+01 0.156E+01 0.405E+01   -.133E-01 0.126E-01 0.453E-01
   -.311E+02 0.481E+02 0.664E+03   0.327E+02 -.468E+02 -.669E+03   -.173E+01 -.119E+01 0.454E+01   -.187E-01 -.545E-02 0.118E+00
   -.311E+02 -.481E+02 0.664E+03   0.327E+02 0.468E+02 -.669E+03   -.173E+01 0.119E+01 0.454E+01   -.187E-01 0.545E-02 0.118E+00
   0.149E+03 -.905E-12 -.527E+02   -.149E+03 0.432E-12 0.520E+02   0.648E+00 0.000E+00 0.492E+00   0.162E-02 0.150E-11 0.205E+00
   0.604E+02 0.162E-11 -.818E+03   -.610E+02 0.145E-11 0.818E+03   0.334E+00 0.000E+00 -.596E+00   0.553E-01 0.501E-12 0.827E-01
   0.595E+02 -.993E+02 -.284E+03   -.597E+02 0.999E+02 0.283E+03   0.326E-01 -.351E+00 0.741E+00   0.234E-03 -.212E-01 0.113E+00
   0.595E+02 0.993E+02 -.284E+03   -.597E+02 -.999E+02 0.283E+03   0.326E-01 0.351E+00 0.741E+00   0.234E-03 0.212E-01 0.113E+00
   0.406E+02 0.142E-11 0.184E+03   -.393E+02 -.273E-12 -.189E+03   -.153E+01 0.000E+00 0.509E+01   0.297E-01 -.657E-12 0.142E+00
   0.451E+02 -.418E-13 0.639E+03   -.458E+02 -.129E-12 -.640E+03   0.750E+00 0.000E+00 0.628E+00   -.210E-01 0.229E-12 0.803E-01
   -.366E+02 -.781E+02 0.277E+03   0.361E+02 0.780E+02 -.278E+03   0.489E+00 0.173E+00 0.676E+00   0.107E-01 0.307E-01 0.165E+00
   -.366E+02 0.781E+02 0.277E+03   0.361E+02 -.780E+02 -.278E+03   0.489E+00 -.173E+00 0.676E+00   0.107E-01 -.307E-01 0.165E+00
   0.178E+02 -.134E+03 -.854E+03   -.163E+02 0.156E+03 0.891E+03   -.147E+01 -.222E+02 -.368E+02   -.343E-01 -.135E+00 0.119E+00
   0.178E+02 0.134E+03 -.854E+03   -.163E+02 -.156E+03 0.891E+03   -.147E+01 0.222E+02 -.368E+02   -.343E-01 0.135E+00 0.119E+00
   -.500E+02 0.279E+03 -.557E+03   0.551E+02 -.314E+03 0.574E+03   -.513E+01 0.348E+02 -.177E+02   0.256E-01 -.605E-01 0.107E+00
   -.500E+02 -.279E+03 -.557E+03   0.551E+02 0.314E+03 0.574E+03   -.513E+01 -.348E+02 -.177E+02   0.256E-01 0.605E-01 0.107E+00
   0.206E+03 0.657E+02 -.169E+03   -.243E+03 -.711E+02 0.151E+03   0.369E+02 0.550E+01 0.178E+02   -.869E-03 -.291E-01 0.881E-01
   0.206E+03 -.657E+02 -.169E+03   -.243E+03 0.711E+02 0.151E+03   0.369E+02 -.550E+01 0.178E+02   -.869E-03 0.291E-01 0.881E-01
   -.294E+02 -.137E+03 -.636E+03   0.326E+02 0.158E+03 0.659E+03   -.305E+01 -.216E+02 -.234E+02   0.248E-01 -.328E-01 0.583E-01
   -.294E+02 0.137E+03 -.636E+03   0.326E+02 -.158E+03 0.659E+03   -.305E+01 0.216E+02 -.234E+02   0.248E-01 0.328E-01 0.583E-01
   -.118E+03 0.214E+03 -.518E+03   0.135E+03 -.249E+03 0.523E+03   -.165E+02 0.352E+02 -.566E+01   -.663E-01 -.785E-01 0.239E+00
   -.118E+03 -.214E+03 -.518E+03   0.135E+03 0.249E+03 0.523E+03   -.165E+02 -.352E+02 -.566E+01   -.663E-01 0.785E-01 0.239E+00
   0.257E+03 0.138E+02 -.168E+03   -.298E+03 -.181E+02 0.143E+03   0.411E+02 0.440E+01 0.246E+02   -.439E-02 -.631E-01 0.161E+00
   0.257E+03 -.138E+02 -.168E+03   -.298E+03 0.181E+02 0.143E+03   0.411E+02 -.440E+01 0.246E+02   -.439E-02 0.631E-01 0.161E+00
   -.176E+03 -.550E+02 0.731E+02   0.206E+03 0.658E+02 -.115E+03   -.302E+02 -.108E+02 0.417E+02   -.115E-01 -.111E-01 0.109E+00
   -.176E+03 0.550E+02 0.731E+02   0.206E+03 -.658E+02 -.115E+03   -.302E+02 0.108E+02 0.417E+02   -.115E-01 0.111E-01 0.109E+00
   -.190E+03 -.398E+02 -.318E+02   0.222E+03 0.513E+02 -.420E+01   -.316E+02 -.114E+02 0.360E+02   -.143E-01 -.522E-01 0.143E+00
   -.190E+03 0.398E+02 -.318E+02   0.222E+03 -.513E+02 -.420E+01   -.316E+02 0.114E+02 0.360E+02   -.143E-01 0.522E-01 0.143E+00
   0.786E+02 -.687E-12 -.552E+03   -.552E+02 0.798E-12 0.561E+03   -.235E+02 0.000E+00 -.996E+01   0.121E+00 0.876E-12 0.298E+00
   0.261E+02 0.557E+02 0.289E+01   -.115E+02 -.213E+02 0.149E+02   -.147E+02 -.344E+02 -.180E+02   0.205E-01 -.975E-02 0.144E+00
   0.261E+02 -.557E+02 0.289E+01   -.115E+02 0.213E+02 0.149E+02   -.147E+02 0.344E+02 -.180E+02   0.205E-01 0.975E-02 0.144E+00
   -.916E+02 -.306E+02 -.746E+03   0.975E+02 0.128E+02 0.777E+03   -.581E+01 0.177E+02 -.312E+02   -.162E-01 -.643E-01 0.529E-01
   -.916E+02 0.306E+02 -.746E+03   0.975E+02 -.128E+02 0.777E+03   -.581E+01 -.177E+02 -.312E+02   -.162E-01 0.643E-01 0.529E-01
   -.665E+02 0.747E+02 -.686E+03   0.505E+02 -.403E+02 0.698E+03   0.159E+02 -.343E+02 -.119E+02   -.388E-02 -.631E-01 0.796E-01
   -.665E+02 -.747E+02 -.686E+03   0.505E+02 0.403E+02 0.698E+03   0.159E+02 0.343E+02 -.119E+02   -.388E-02 0.631E-01 0.796E-01
   -.196E+02 0.174E+02 0.152E+03   0.132E+02 -.102E+02 -.193E+03   0.632E+01 -.721E+01 0.409E+02   -.311E-02 -.287E-03 0.145E+00
   -.196E+02 -.174E+02 0.152E+03   0.132E+02 0.102E+02 -.193E+03   0.632E+01 0.721E+01 0.409E+02   -.311E-02 0.287E-03 0.145E+00
   -.427E+02 0.136E-11 0.469E+03   0.349E+02 0.126E-12 -.513E+03   0.778E+01 0.000E+00 0.436E+02   0.178E-02 0.104E-11 0.106E+00
   -.128E+03 -.232E+03 0.880E+03   0.145E+03 0.273E+03 -.902E+03   -.167E+02 -.409E+02 0.221E+02   0.248E-01 0.644E-01 -.424E-02
   -.128E+03 0.232E+03 0.880E+03   0.145E+03 -.273E+03 -.902E+03   -.167E+02 0.409E+02 0.221E+02   0.248E-01 -.644E-01 -.424E-02
   -.749E+01 0.322E+03 0.732E+03   0.141E+02 -.364E+03 -.736E+03   -.656E+01 0.423E+02 0.343E+01   0.501E-02 -.509E-01 0.429E-01
   -.749E+01 -.322E+03 0.732E+03   0.141E+02 0.364E+03 -.736E+03   -.656E+01 -.423E+02 0.343E+01   0.501E-02 0.509E-01 0.429E-01
   -.178E+03 -.115E+03 0.999E+03   0.209E+03 0.135E+03 -.103E+04   -.316E+02 -.203E+02 0.320E+02   0.398E-01 0.216E-01 -.530E-01
   -.178E+03 0.115E+03 0.999E+03   0.209E+03 -.135E+03 -.103E+04   -.316E+02 0.203E+02 0.320E+02   0.398E-01 -.216E-01 -.530E-01
   0.310E+03 -.228E+02 0.858E+03   -.357E+03 0.293E+02 -.874E+03   0.468E+02 -.644E+01 0.155E+02   -.329E-01 0.204E-01 -.126E-01
   0.310E+03 0.228E+02 0.858E+03   -.357E+03 -.293E+02 -.874E+03   0.468E+02 0.644E+01 0.155E+02   -.329E-01 -.204E-01 -.126E-01
   0.452E+02 0.169E+03 0.943E+03   -.603E+02 -.197E+03 -.976E+03   0.150E+02 0.286E+02 0.332E+02   -.324E-01 -.395E-01 -.300E-01
   0.452E+02 -.169E+03 0.943E+03   -.603E+02 0.197E+03 -.976E+03   0.150E+02 -.286E+02 0.332E+02   -.324E-01 0.395E-01 -.300E-01
   -.198E+03 0.211E+03 0.485E+03   0.228E+03 -.233E+03 -.467E+03   -.301E+02 0.228E+02 -.172E+02   0.617E-01 -.129E-01 0.116E+00
   -.198E+03 -.211E+03 0.485E+03   0.228E+03 0.233E+03 -.467E+03   -.301E+02 -.228E+02 -.172E+02   0.617E-01 0.129E-01 0.116E+00
   -.635E+01 -.145E+03 0.257E+03   0.121E+02 0.165E+03 -.226E+03   -.574E+01 -.196E+02 -.315E+02   0.246E-02 0.143E-01 0.132E+00
   -.635E+01 0.145E+03 0.257E+03   0.121E+02 -.165E+03 -.226E+03   -.574E+01 0.196E+02 -.315E+02   0.246E-02 -.143E-01 0.132E+00
   0.130E+03 0.164E+02 0.320E+03   -.151E+03 -.699E+01 -.296E+03   0.211E+02 -.940E+01 -.246E+02   -.569E-01 0.188E-01 0.166E+00
   0.130E+03 -.164E+02 0.320E+03   -.151E+03 0.699E+01 -.296E+03   0.211E+02 0.940E+01 -.246E+02   -.569E-01 -.188E-01 0.166E+00
   -.104E+02 0.120E-11 -.792E+03   -.109E+02 0.182E-11 0.764E+03   0.215E+02 0.000E+00 0.274E+02   -.239E+00 0.522E-13 0.100E+00
   0.416E+02 -.153E-11 -.861E+03   -.251E+02 0.180E-10 0.838E+03   -.165E+02 0.000E+00 0.230E+02   0.172E-01 -.516E-12 0.326E-01
   -.652E+02 -.209E-12 -.843E+03   0.435E+02 0.180E-13 0.814E+03   0.219E+02 0.000E+00 0.296E+02   -.974E-02 -.275E-12 0.183E-01
   0.190E+01 0.724E+02 0.258E+03   -.933E+01 -.568E+02 -.229E+03   0.751E+01 -.156E+02 -.290E+02   -.238E-01 -.394E-02 0.133E+00
   0.190E+01 -.724E+02 0.258E+03   -.933E+01 0.568E+02 -.229E+03   0.751E+01 0.156E+02 -.290E+02   -.238E-01 0.394E-02 0.133E+00
   0.678E+02 0.327E+02 -.777E+03   -.840E+02 -.352E+02 0.748E+03   0.162E+02 0.265E+01 0.289E+02   -.644E-02 -.589E-01 0.194E-01
   0.678E+02 -.327E+02 -.777E+03   -.840E+02 0.352E+02 0.748E+03   0.162E+02 -.265E+01 0.289E+02   -.644E-02 0.589E-01 0.194E-01
   0.423E+02 -.259E+02 -.800E+03   -.455E+02 0.581E+02 0.787E+03   0.297E+01 -.321E+02 0.137E+02   0.120E+00 -.187E+00 0.977E-01
   0.423E+02 0.259E+02 -.800E+03   -.455E+02 -.581E+02 0.787E+03   0.297E+01 0.321E+02 0.137E+02   0.120E+00 0.187E+00 0.977E-01
   -.105E+02 0.294E+02 0.337E+03   0.149E+02 -.404E+01 -.313E+03   -.448E+01 -.253E+02 -.240E+02   0.131E-01 0.857E-02 0.118E+00
   -.105E+02 -.294E+02 0.337E+03   0.149E+02 0.404E+01 -.313E+03   -.448E+01 0.253E+02 -.240E+02   0.131E-01 -.857E-02 0.118E+00
   0.478E+02 0.906E-12 -.383E+03   -.170E+02 0.405E-11 0.380E+03   -.308E+02 0.000E+00 0.291E+01   0.150E-01 -.928E-12 0.808E-01
   0.337E+02 0.181E-12 0.148E+01   -.344E+02 0.114E-12 -.784E+01   0.705E+00 0.000E+00 0.631E+01   0.773E-02 0.173E-12 0.406E-01
   0.759E+02 0.101E-12 -.118E+03   -.828E+02 0.140E-12 0.121E+03   0.685E+01 0.000E+00 -.316E+01   0.256E-01 0.116E-12 0.320E-01
   0.652E+02 0.210E+02 0.325E+02   -.722E+02 -.219E+02 -.344E+02   0.700E+01 0.827E+00 0.194E+01   0.138E-02 -.178E-02 0.237E-01
   0.652E+02 -.210E+02 0.325E+02   -.722E+02 0.219E+02 -.344E+02   0.700E+01 -.827E+00 0.194E+01   0.138E-02 0.178E-02 0.237E-01
   -.163E+02 0.894E+02 0.864E+01   0.194E+02 -.970E+02 -.956E+01   -.313E+01 0.755E+01 0.989E+00   0.658E-04 0.206E-03 0.255E-01
   -.163E+02 -.894E+02 0.864E+01   0.194E+02 0.970E+02 -.956E+01   -.313E+01 -.755E+01 0.989E+00   0.658E-04 -.206E-03 0.255E-01
   -.551E+02 -.414E+02 -.579E+02   0.606E+02 0.440E+02 0.536E+02   -.555E+01 -.264E+01 0.432E+01   -.291E-02 -.708E-02 0.939E-02
   -.551E+02 0.414E+02 -.579E+02   0.606E+02 -.440E+02 0.536E+02   -.555E+01 0.264E+01 0.432E+01   -.291E-02 0.708E-02 0.939E-02
   0.262E+02 -.365E+02 -.971E+02   -.326E+02 0.393E+02 0.953E+02   0.648E+01 -.292E+01 0.173E+01   -.160E-02 -.703E-02 0.808E-02
   0.262E+02 0.365E+02 -.971E+02   -.326E+02 -.393E+02 0.953E+02   0.648E+01 0.292E+01 0.173E+01   -.160E-02 0.703E-02 0.808E-02
   -.770E+02 0.359E+02 -.874E+02   0.852E+02 -.368E+02 0.855E+02   -.809E+01 0.108E+01 0.172E+01   0.189E-03 -.990E-02 0.152E-01
   -.770E+02 -.359E+02 -.874E+02   0.852E+02 0.368E+02 0.855E+02   -.809E+01 -.108E+01 0.172E+01   0.189E-03 0.990E-02 0.152E-01
   0.111E+02 0.809E+02 -.107E+03   -.149E+02 -.881E+02 0.106E+03   0.388E+01 0.736E+01 0.229E+00   -.833E-02 -.146E-01 0.194E-01
   0.111E+02 -.809E+02 -.107E+03   -.149E+02 0.881E+02 0.106E+03   0.388E+01 -.736E+01 0.229E+00   -.833E-02 0.146E-01 0.194E-01
   0.153E+02 0.705E+02 -.211E+02   -.167E+02 -.777E+02 0.246E+02   0.143E+01 0.710E+01 -.361E+01   -.498E-03 -.242E-02 0.262E-01
   0.153E+02 -.705E+02 -.211E+02   -.167E+02 0.777E+02 0.246E+02   0.143E+01 -.710E+01 -.361E+01   -.498E-03 0.242E-02 0.262E-01
   -.364E+02 -.482E+02 -.419E+02   0.401E+02 0.532E+02 0.475E+02   -.375E+01 -.498E+01 -.567E+01   -.238E-02 -.162E-02 0.243E-01
   -.364E+02 0.482E+02 -.419E+02   0.401E+02 -.532E+02 0.475E+02   -.375E+01 0.498E+01 -.567E+01   -.238E-02 0.162E-02 0.243E-01
   0.533E+02 0.501E-12 -.174E+01   -.594E+02 0.258E-13 0.733E+01   0.605E+01 0.000E+00 -.560E+01   0.156E-02 0.192E-12 0.219E-01
   -.766E+02 -.942E-12 0.340E+02   0.841E+02 0.321E-13 -.308E+02   -.750E+01 0.000E+00 -.335E+01   0.108E-02 0.176E-12 0.193E-01
   0.150E+02 0.754E-12 -.215E+03   -.165E+02 0.252E-12 0.223E+03   0.166E+01 0.000E+00 -.806E+01   -.310E-01 -.108E-13 -.238E-01
   -.799E+02 -.251E-12 -.121E+03   0.874E+02 0.323E-12 0.120E+03   -.754E+01 0.000E+00 0.881E+00   -.263E-01 0.162E-13 0.119E-01
   0.684E+02 -.956E-13 -.146E+03   -.724E+02 0.178E-11 0.152E+03   0.403E+01 0.000E+00 -.649E+01   0.222E-02 -.141E-12 0.497E-02
   0.151E+02 0.236E-12 -.222E+03   -.180E+02 -.177E-14 0.230E+03   0.296E+01 0.000E+00 -.816E+01   0.160E-02 -.326E-13 -.148E-02
   0.577E+02 -.743E-13 -.213E+03   -.622E+02 0.148E-11 0.220E+03   0.468E+01 0.000E+00 -.697E+01   0.175E-02 -.663E-13 0.123E-02
   -.959E+02 0.974E-13 -.139E+03   0.104E+03 -.646E-13 0.138E+03   -.853E+01 0.000E+00 0.508E+00   -.278E-02 -.390E-13 0.304E-02
   -.343E+02 0.101E+02 0.805E+02   0.397E+02 -.898E+01 -.832E+02   -.542E+01 -.112E+01 0.262E+01   -.756E-02 -.385E-03 0.217E-01
   -.343E+02 -.101E+02 0.805E+02   0.397E+02 0.898E+01 -.832E+02   -.542E+01 0.112E+01 0.262E+01   -.756E-02 0.385E-03 0.217E-01
   0.227E+02 0.629E+02 0.107E+03   -.257E+02 -.686E+02 -.111E+03   0.307E+01 0.579E+01 0.373E+01   -.462E-02 -.268E-02 0.182E-01
   0.227E+02 -.629E+02 0.107E+03   -.257E+02 0.686E+02 -.111E+03   0.307E+01 -.579E+01 0.373E+01   -.462E-02 0.268E-02 0.182E-01
   -.174E+02 0.578E+02 -.203E+03   0.195E+02 -.636E+02 0.209E+03   -.205E+01 0.583E+01 -.579E+01   -.781E-04 -.154E-01 0.485E-02
   -.174E+02 -.578E+02 -.203E+03   0.195E+02 0.636E+02 0.209E+03   -.205E+01 -.583E+01 -.579E+01   -.781E-04 0.154E-01 0.485E-02
   -.218E+00 -.401E+02 -.158E+03   0.163E+01 0.469E+02 0.160E+03   -.142E+01 -.667E+01 -.211E+01   0.178E-02 -.634E-02 0.314E-02
   -.218E+00 0.401E+02 -.158E+03   0.163E+01 -.469E+02 0.160E+03   -.142E+01 0.667E+01 -.211E+01   0.178E-02 0.634E-02 0.314E-02
   0.591E+02 0.490E+02 -.116E+03   -.644E+02 -.542E+02 0.115E+03   0.530E+01 0.536E+01 0.106E+01   0.238E-01 -.152E-01 0.162E-01
   0.591E+02 -.490E+02 -.116E+03   -.644E+02 0.542E+02 0.115E+03   0.530E+01 -.536E+01 0.106E+01   0.238E-01 0.152E-01 0.162E-01
   -.477E+02 0.280E+02 -.198E+03   0.528E+02 -.308E+02 0.204E+03   -.516E+01 0.290E+01 -.565E+01   0.129E-01 -.337E-01 -.246E-02
   -.477E+02 -.280E+02 -.198E+03   0.528E+02 0.308E+02 0.204E+03   -.516E+01 -.290E+01 -.565E+01   0.129E-01 0.337E-01 -.246E-02
   -.233E+02 0.763E+02 0.815E+02   0.264E+02 -.835E+02 -.828E+02   -.314E+01 0.714E+01 0.126E+01   0.451E-02 -.414E-02 0.177E-01
   -.233E+02 -.763E+02 0.815E+02   0.264E+02 0.835E+02 -.828E+02   -.314E+01 -.714E+01 0.126E+01   0.451E-02 0.414E-02 0.177E-01
   0.284E+02 0.368E+01 0.121E+03   -.338E+02 -.375E+01 -.125E+03   0.535E+01 0.476E-01 0.433E+01   0.153E-01 0.424E-03 0.213E-01
   0.284E+02 -.368E+01 0.121E+03   -.338E+02 0.375E+01 -.125E+03   0.535E+01 -.476E-01 0.433E+01   0.153E-01 -.424E-03 0.213E-01
   0.151E+02 -.184E-12 -.430E+02   -.161E+02 -.230E-13 0.483E+02   0.104E+01 0.000E+00 -.514E+01   0.493E-02 -.116E-12 0.125E-01
   0.571E+02 0.301E-12 0.136E+02   -.625E+02 0.193E-12 -.198E+02   0.522E+01 0.000E+00 0.632E+01   0.480E-03 -.151E-12 0.117E-01
 -----------------------------------------------------------------------------------------------
   0.191E+02 0.654E-10 -.236E+03   0.682E-12 -.156E-12 -.252E-11   -.190E+02 0.000E+00 0.227E+03   -.157E+00 -.386E-11 0.890E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44807      8.02780      1.59741        -0.105983      0.000000     -0.016838
      4.32576      8.02780      5.44328         0.059144      0.000000      0.004126
      5.28603     13.09785      4.20165         0.115286     -0.063751      0.004782
      5.28603      2.95775      4.20165         0.115286      0.063751      0.004782
      1.33386      0.00000      5.07626        -0.248302      0.000000     -0.299198
      2.30516      0.00000     -0.02587        -0.000359      0.000000     -0.049066
      2.93499      5.57875      1.15598         0.032388      0.043448     -0.015021
      2.93499     10.47685      1.15598         0.032388     -0.043448     -0.015021
      9.49582     11.92688      2.82477         0.081226     -0.001341      0.139175
      9.49582      4.12872      2.82477         0.081226      0.001341      0.139175
      1.27645     11.91691      8.53551        -0.126419      0.015050      0.003038
      1.27645      4.13869      8.53551        -0.126419     -0.015050      0.003038
      7.67330      0.00000      8.99209        -0.362511      0.000000     -0.036959
      3.17234      8.02780      9.12174         0.105922      0.000000     -0.141181
      5.38069     12.70307      7.96774         0.151895     -0.063161      0.131384
      5.38069      3.35253      7.96774         0.151895      0.063161      0.131384
      8.46268     13.32011      7.25351        -0.079772     -0.013582      0.277911
      8.46268      2.73549      7.25351        -0.079772      0.013582      0.277911
      3.50283     10.78751      7.56215        -0.137139     -0.077648      0.027842
      3.50283      5.26809      7.56215        -0.137139      0.077648      0.027842
      9.31908      5.51502      0.55404         0.040952      0.130483      0.202134
      9.31908     10.54058      0.55404         0.040952     -0.130483      0.202134
      4.62708      2.76115      1.01893        -0.143049      0.113845     -0.021899
      4.62708     13.29445      1.01893        -0.143049     -0.113845     -0.021899
      1.10008      8.02780      5.44435         0.044125      0.000000     -0.010982
      8.31221      8.02780      9.96141        -0.148327      0.000000     -0.003060
      3.75302     14.26245      7.02754        -0.272903      0.163519     -0.139639
      3.75302      1.79315      7.02754        -0.272903     -0.163519     -0.139639
      7.08311      0.00000      4.74011        -0.120087      0.000000     -0.162679
     -0.12285      0.00000      2.22008         0.029606      0.000000     -0.158751
      5.48037      5.99799      3.60253         0.032525      0.097487     -0.028020
      5.48037     10.05761      3.60253         0.032525     -0.097487     -0.028020
      3.44980     11.65120      8.80997         0.002440      0.050596      0.079507
      3.44980      4.40440      8.80997         0.002440     -0.050596      0.079507
      8.95894     12.10073      7.99703         0.019567     -0.061616      0.014266
      8.95894      3.95487      7.99703         0.019567      0.061616      0.014266
      7.03202     13.10496      6.91028         0.027487      0.117939     -0.007742
      7.03202      2.95064      6.91028         0.027487     -0.117939     -0.007742
      8.52475     14.45346      8.29269         0.084740     -0.041079     -0.048607
      8.52475      1.60214      8.29269         0.084740      0.041079     -0.048607
      3.90641      9.40724      7.96749         0.062001      0.003691     -0.068117
      3.90641      6.64836      7.96749         0.062001     -0.003691     -0.068117
      2.12559     10.81996      7.01064         0.050537      0.036324     -0.025753
      2.12559      5.23564      7.01064         0.050537     -0.036324     -0.025753
      9.32297     13.65952      6.14658        -0.002528      0.052589     -0.138074
      9.32297      2.39608      6.14658        -0.002528     -0.052589     -0.138074
      4.53766     11.30213      6.65212        -0.021684      0.049531      0.100514
      4.53766      4.75347      6.65212        -0.021684     -0.049531      0.100514
      1.32097      8.02780      8.44490         0.087058      0.000000     -0.217016
      8.31349     10.94574      4.35259        -0.007232     -0.055559     -0.060859
      8.31349      5.10986      4.35259        -0.007232      0.055559     -0.060859
      1.44787     13.91355      9.05914         0.038032     -0.088171     -0.034673
      1.44787      2.14205      9.05914         0.038032      0.088171     -0.034673
      6.32533     10.98686      9.04210        -0.030459      0.057156      0.003708
      6.32533      5.06874      9.04210        -0.030459     -0.057156      0.003708
      1.58361     11.02944      4.01196        -0.053631     -0.025926     -0.028130
      1.58361      5.02616      4.01196        -0.053631      0.025926     -0.028130
      2.91987      8.02780      2.46715         0.043884      0.000000     -0.077265
      5.03705      4.02831      0.40105        -0.141121      0.019595      0.045269
      5.03705     12.02729      0.40105        -0.141121     -0.019595      0.045269
      9.57746      4.03464      0.76649         0.040490     -0.034407      0.026588
      9.57746     12.02096      0.76649         0.040490      0.034407      0.026588
      0.72217      6.09168     -0.34172         0.018151     -0.012124     -0.060541
      0.72217      9.96392     -0.34172         0.018151      0.012124     -0.060541
      7.93738      5.78304      0.15043        -0.005557      0.039740     -0.187086
      7.93738     10.27256      0.15043        -0.005557     -0.039740     -0.187086
      4.06316      1.82439      0.03681        -0.138480     -0.070454      0.049646
      4.06316     14.23121      0.03681        -0.138480      0.070454      0.049646
      5.76782      2.12941      1.75611         0.105312     -0.073356      0.061511
      5.76782     13.92619      1.75611         0.105312      0.073356      0.061511
      9.51976      6.06806      1.99492         0.028907     -0.073153     -0.049100
      9.51976      9.98754      1.99492         0.028907      0.073153     -0.049100
      3.56716      3.06708      2.10520         0.119880     -0.043866      0.018369
      3.56716     12.98852      2.10520         0.119880      0.043866      0.018369
      4.85489      8.02780     10.44252        -0.044439      0.000000      0.042163
      6.16066      0.00000     10.43006         0.067901      0.000000      0.061841
     -0.59909      0.00000     10.49871         0.214854      0.000000      0.156721
      1.26389      2.52794      3.04060         0.043062     -0.025257     -0.017483
      1.26389     13.52766      3.04060         0.043062      0.025257     -0.017483
      5.64536     13.48176      9.82574        -0.026912      0.126847      0.018415
      5.64536      2.57384      9.82574        -0.026912     -0.126847      0.018415
      0.76442     10.57530      9.99667        -0.060282     -0.094333      0.051204
      0.76442      5.48030      9.99667        -0.060282      0.094333      0.051204
      7.98472      2.70874      2.88263         0.005590      0.019881      0.018767
      7.98472     13.34686      2.88263         0.005590     -0.019881      0.018767
      5.92107      0.00000      8.02121         0.164371      0.000000     -0.046242
      1.19774      8.02780      7.42210         0.066125      0.000000      0.006010
      0.41974      8.02780      8.85874        -0.030163      0.000000     -0.037636
      7.35721     10.81792      4.07881         0.074153     -0.076748      0.037708
      7.35721      5.23768      4.07881         0.074153      0.076748      0.037708
      8.67086     10.04352      4.23129         0.029905      0.007176      0.101167
      8.67086      6.01208      4.23129         0.029905     -0.007176      0.101167
      2.16643     14.27365      8.46692         0.004800     -0.057207      0.019108
      2.16643      1.78195      8.46692         0.004800      0.057207      0.019108
      0.57071     14.32294      8.79646         0.036354     -0.105927     -0.061915
      0.57071      1.73266      8.79646         0.036354      0.105927     -0.061915
      7.26897     10.83510      8.83776         0.073294      0.103923     -0.146453
      7.26897      5.22050      8.83776         0.073294     -0.103923     -0.146453
      5.88972     10.11401      9.00803         0.010993      0.081444     -0.086481
      5.88972      5.94159      9.00803         0.010993     -0.081444     -0.086481
      1.41658     10.17715      4.47099        -0.031280     -0.107109     -0.044455
      1.41658      5.87845      4.47099        -0.031280      0.107109     -0.044455
      2.01290     11.58837      4.68023        -0.058061      0.064025     -0.014461
      2.01290      4.46723      4.68023        -0.058061     -0.064025     -0.014461
      2.23198      8.02780      3.16010        -0.032404      0.000000     -0.003550
      3.79204      8.02780      2.90589         0.005293      0.000000     -0.095077
      4.67430      8.02780     11.40368         0.071143      0.000000     -0.009587
      5.84785      8.02780     10.33993        -0.124399      0.000000     -0.081712
      5.38455      0.00000      8.85933        -0.011750      0.000000     -0.319056
     -0.89969      0.00000     11.41634         0.015409      0.000000      0.239729
      5.62811      0.00000     11.23464         0.171471      0.000000      0.280557
      0.37072      0.00000     10.46451         0.088424      0.000000      0.126144
      2.17462      2.70552      2.58633        -0.051996     -0.006186     -0.012247
      2.17462     13.35008      2.58633        -0.051996      0.006186     -0.012247
      0.86998      1.76447      2.54190         0.096279      0.070535      0.182187
      0.86998     14.29113      2.54190         0.096279     -0.070535      0.182187
      5.88981     12.83238     10.50483         0.053979      0.007329     -0.057624
      5.88981      3.22322     10.50483         0.053979     -0.007329     -0.057624
      5.85751     14.41181     10.13989         0.007148      0.094807     -0.038605
      5.85751      1.64379     10.13989         0.007148     -0.094807     -0.038605
      0.08080      9.86063      9.86450         0.024800      0.168322      0.094063
      0.08080      6.19497      9.86450         0.024800     -0.168322      0.094063
      1.37832     10.21197     10.66584        -0.019602      0.087682     -0.038754
      1.37832      5.84363     10.66584        -0.019602     -0.087682     -0.038754
      8.37576      1.81978      2.71900        -0.024749     -0.047464      0.034786
      8.37576     14.23582      2.71900        -0.024749      0.047464      0.034786
      7.19222      2.69095      2.24861        -0.052849      0.001709     -0.055576
      7.19222     13.36465      2.24861        -0.052849     -0.001709     -0.055576
      6.82196      0.00000      5.99012         0.092894      0.000000      0.163587
      5.29758      0.00000      7.26494        -0.151845      0.000000      0.173507
 -----------------------------------------------------------------------------------
    total drift:                               -0.014112      0.000000     -0.021378


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.5248991168 eV

  energy  without entropy=     -669.4825825696  energy(sigma->0) =     -669.50374084
 
 d Force = 0.7133615E-01[ 0.426E-01, 0.100E+00]  d Energy = 0.7108991E-01 0.246E-03
 d Force = 0.1564493E+02[ 0.158E+02, 0.155E+02]  d Ewald  = 0.1564524E+02-0.311E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.071090  1 .order   -0.071336   -0.100089   -0.042583
  (g-gl).g = 0.199E+00      g.g   = 0.234E+00  gl.gl    = 0.299E+00
 g(Force)  = 0.234E+00   g(Stress)= 0.000E+00 ortho     = 0.798E-02
 gamma     =   0.66347
 trial     =   0.41780
 opt step  =   0.72719  (harmonic =   0.72719) maximal distance =0.04414439
 next E    =  -669.540912   (d E  =  -0.08710)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1200158E-01  (-0.1317286E+01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6684074 magnetization 

  free energy =  -0.661302853952E+03  energy without entropy=  -0.661263517075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.6122165E-01  (-0.7191418E-01)
 number of electron     559.9999973 magnetization 
 augmentation part       34.5396664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4794
  0.4794

  free energy =  -0.661364075599E+03  energy without entropy=  -0.661318800076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3144453E-02  (-0.5493214E-01)
 number of electron     559.9999975 magnetization 
 augmentation part       34.7600343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5760
  0.9723  0.1796

  free energy =  -0.661360931147E+03  energy without entropy=  -0.661350758860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3000468E-01  (-0.1118545E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6344828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5809
  0.9744  0.5947  0.1737

  free energy =  -0.661330926463E+03  energy without entropy=  -0.661285881182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.5356475E-02  (-0.1060957E-01)
 number of electron     559.9999973 magnetization 
 augmentation part       34.6327133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  1.7394  0.9859  0.1741  0.1350

  free energy =  -0.661336282938E+03  energy without entropy=  -0.661293794488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5439293E-02  (-0.4297866E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6692314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8527
  2.1363  0.9566  0.8621  0.1666  0.1421

  free energy =  -0.661330843645E+03  energy without entropy=  -0.661292596875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.5223581E-03  (-0.1208682E-03)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6692314 magnetization 

  free energy =  -0.661330321287E+03  energy without entropy=  -0.661285395012E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3793       2 -39.1099       3 -38.4765       4 -38.4765       5 -39.9450
       6 -37.9668       7 -37.2087       8 -37.2087       9 -41.6524      10 -41.6524
      11 -44.7079      12 -44.7079      13 -44.3812      14 -44.9930      15 -44.4080
      16 -44.4080      17 -99.5679      18 -99.5679      19-100.0876      20-100.0876
      21 -95.9911      22 -95.9911      23 -96.0867      24 -96.0867      25 -96.8972
      26 -98.3021      27 -98.1428      28 -98.1428      29 -99.0562      30 -96.5128
      31 -95.8291      32 -95.8291      33 -79.6685      34 -79.6685      35 -79.2248
      36 -79.2248      37 -79.3265      38 -79.3265      39 -79.3834      40 -79.3834
      41 -79.9583      42 -79.9583      43 -79.6276      44 -79.6276      45 -78.7791
      46 -78.7791      47 -79.5607      48 -79.5607      49 -79.8409      50 -77.9627
      51 -77.9627      52 -80.3133      53 -80.3133      54 -80.4273      55 -80.4273
      56 -78.4349      57 -78.4349      58 -77.8168      59 -75.5019      60 -75.5019
      61 -75.8438      62 -75.8438      63 -75.6174      64 -75.6174      65 -75.5963
      66 -75.5963      67 -75.7187      68 -75.7187      69 -75.9473      70 -75.9473
      71 -75.7508      72 -75.7508      73 -75.9535      74 -75.9535      75 -81.3523
      76 -79.0954      77 -81.5174      78 -77.5312      79 -77.5312      80 -80.4106
      81 -80.4106      82 -80.9750      83 -80.9750      84 -77.4439      85 -77.4439
      86 -80.1595      87 -42.2779      88 -43.2775      89 -41.0999      90 -41.0999
      91 -41.8863      92 -41.8863      93 -43.5547      94 -43.5547      95 -43.5073
      96 -43.5073      97 -43.9914      98 -43.9914      99 -44.1822     100 -44.1822
     101 -41.9708     102 -41.9708     103 -42.4547     104 -42.4547     105 -41.7071
     106 -41.8091     107 -44.9929     108 -44.4657     109 -43.6675     110 -45.3417
     111 -43.8945     112 -45.2482     113 -40.0990     114 -40.0990     115 -41.2110
     116 -41.2110     117 -44.3829     118 -44.3829     119 -43.4166     120 -43.4166
     121 -44.0250     122 -44.0250     123 -44.7420     124 -44.7420     125 -41.1684
     126 -41.1684     127 -40.2963     128 -40.2963     129 -42.8460     130 -43.7076
 
 
 
 E-fermi :  -1.9179     XC(G=0):  -4.2167     alpha+bet : -3.1975

 Fermi energy:        -1.9178529891

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6275      2.00000
      2     -31.8415      2.00000
      3     -31.2042      2.00000
      4     -31.2042      2.00000
      5     -30.6836      2.00000
      6     -30.0946      2.00000
      7     -29.9359      2.00000
      8     -29.9348      2.00000
      9     -28.6235      2.00000
     10     -28.6151      2.00000
     11     -27.8905      2.00000
     12     -27.8861      2.00000
     13     -26.1648      2.00000
     14     -25.8245      2.00000
     15     -25.5171      2.00000
     16     -25.5073      2.00000
     17     -25.1789      2.00000
     18     -25.1344      2.00000
     19     -25.0241      2.00000
     20     -24.9321      2.00000
     21     -24.8850      2.00000
     22     -24.8801      2.00000
     23     -24.8282      2.00000
     24     -24.6052      2.00000
     25     -24.5683      2.00000
     26     -24.4748      2.00000
     27     -24.4702      2.00000
     28     -24.4699      2.00000
     29     -24.4146      2.00000
     30     -24.4144      2.00000
     31     -24.4137      2.00000
     32     -24.2445      2.00000
     33     -24.0828      2.00000
     34     -24.0805      2.00000
     35     -23.9171      2.00000
     36     -23.9168      2.00000
     37     -23.6919      2.00000
     38     -23.6890      2.00000
     39     -23.5735      2.00000
     40     -23.5401      2.00000
     41     -23.1490      2.00000
     42     -23.1475      2.00000
     43     -23.0649      2.00000
     44     -22.6267      2.00000
     45     -22.6263      2.00000
     46     -22.5248      2.00000
     47     -22.1846      2.00000
     48     -22.1746      2.00000
     49     -22.0196      2.00000
     50     -22.0172      2.00000
     51     -20.4446      2.00000
     52     -20.4439      2.00000
     53     -20.4167      2.00000
     54     -20.4158      2.00000
     55     -20.3608      2.00000
     56     -20.3594      2.00000
     57     -20.2747      2.00000
     58     -20.2728      2.00000
     59     -20.0870      2.00000
     60     -20.0865      2.00000
     61     -19.8475      2.00000
     62     -19.8422      2.00000
     63     -19.2376      2.00000
     64     -17.8377      2.00000
     65     -17.7755      2.00000
     66     -17.7278      2.00000
     67     -16.4407      2.00000
     68     -16.2900      2.00000
     69     -16.1390      2.00000
     70     -16.0581      2.00000
     71     -15.9389      2.00000
     72     -15.6849      2.00000
     73     -15.6368      2.00000
     74     -15.3924      2.00000
     75     -15.1197      2.00000
     76     -15.1185      2.00000
     77     -14.7505      2.00000
     78     -14.7470      2.00000
     79     -14.6923      2.00000
     80     -14.6897      2.00000
     81     -14.6378      2.00000
     82     -14.6364      2.00000
     83     -14.2979      2.00000
     84     -14.2784      2.00000
     85     -14.2707      2.00000
     86     -14.1626      2.00000
     87     -14.1420      2.00000
     88     -13.9957      2.00000
     89     -13.9540      2.00000
     90     -13.8600      2.00000
     91     -13.6853      2.00000
     92     -13.6410      2.00000
     93     -13.6018      2.00000
     94     -13.5308      2.00000
     95     -13.5228      2.00000
     96     -13.5167      2.00000
     97     -13.4630      2.00000
     98     -13.4577      2.00000
     99     -13.4412      2.00000
    100     -13.3741      2.00000
    101     -13.3716      2.00000
    102     -13.3029      2.00000
    103     -13.2639      2.00000
    104     -13.2396      2.00000
    105     -12.9704      2.00000
    106     -12.9684      2.00000
    107     -12.8284      2.00000
    108     -12.8042      2.00000
    109     -12.7999      2.00000
    110     -12.2299      2.00000
    111     -12.0248      2.00000
    112     -11.9138      2.00000
    113     -11.6687      2.00000
    114     -11.6316      2.00000
    115     -11.5874      2.00000
    116     -11.4707      2.00000
    117     -11.4067      2.00000
    118     -11.3877      2.00000
    119     -11.2944      2.00000
    120     -11.2741      2.00000
    121     -11.1102      2.00000
    122     -11.0336      2.00000
    123     -10.8945      2.00000
    124     -10.8654      2.00000
    125     -10.8373      2.00000
    126     -10.8086      2.00000
    127     -10.6077      2.00000
    128     -10.5834      2.00000
    129     -10.4781      2.00000
    130     -10.4333      2.00000
    131     -10.4232      2.00000
    132     -10.3852      2.00000
    133     -10.2979      2.00000
    134     -10.2645      2.00000
    135     -10.2200      2.00000
    136     -10.2182      2.00000
    137     -10.0747      2.00000
    138      -9.9372      2.00000
    139      -9.8403      2.00000
    140      -9.8204      2.00000
    141      -9.7981      2.00000
    142      -9.7559      2.00000
    143      -9.6501      2.00000
    144      -9.6061      2.00000
    145      -9.5823      2.00000
    146      -9.5640      2.00000
    147      -9.5055      2.00000
    148      -9.4476      2.00000
    149      -9.2980      2.00000
    150      -9.0945      2.00000
    151      -9.0933      2.00000
    152      -8.7521      2.00000
    153      -8.7123      2.00000
    154      -8.5167      2.00000
    155      -8.4972      2.00000
    156      -8.3887      2.00000
    157      -8.3623      2.00000
    158      -8.3251      2.00000
    159      -8.2770      2.00000
    160      -8.2283      2.00000
    161      -8.1456      2.00000
    162      -8.1077      2.00000
    163      -8.0551      2.00000
    164      -8.0339      2.00000
    165      -7.9763      2.00000
    166      -7.9578      2.00000
    167      -7.9369      2.00000
    168      -7.8975      2.00000
    169      -7.8575      2.00000
    170      -7.8076      2.00000
    171      -7.7747      2.00000
    172      -7.7628      2.00000
    173      -7.7296      2.00000
    174      -7.7002      2.00000
    175      -7.6830      2.00000
    176      -7.6378      2.00000
    177      -7.6171      2.00000
    178      -7.5307      2.00000
    179      -7.4951      2.00000
    180      -7.4776      2.00000
    181      -7.4741      2.00000
    182      -7.3503      2.00000
    183      -7.3451      2.00000
    184      -7.2688      2.00000
    185      -7.2535      2.00000
    186      -7.2270      2.00000
    187      -7.2137      2.00000
    188      -7.1888      2.00000
    189      -7.1836      2.00000
    190      -7.1482      2.00000
    191      -7.1395      2.00000
    192      -7.1135      2.00000
    193      -7.1000      2.00000
    194      -7.0710      2.00000
    195      -7.0459      2.00000
    196      -7.0311      2.00000
    197      -6.8237      2.00000
    198      -6.7766      2.00000
    199      -6.6748      2.00000
    200      -6.6713      2.00000
    201      -6.6194      2.00000
    202      -6.6181      2.00000
    203      -6.5665      2.00000
    204      -6.5288      2.00000
    205      -6.4819      2.00000
    206      -6.4065      2.00000
    207      -6.3844      2.00000
    208      -6.3162      2.00000
    209      -6.2630      2.00000
    210      -6.2549      2.00000
    211      -6.2413      2.00000
    212      -6.1515      2.00000
    213      -6.1199      2.00000
    214      -6.0370      2.00000
    215      -6.0147      2.00000
    216      -5.9746      2.00000
    217      -5.9146      2.00000
    218      -5.8794      2.00000
    219      -5.8370      2.00000
    220      -5.8109      2.00000
    221      -5.7555      2.00000
    222      -5.7375      2.00000
    223      -5.6219      2.00000
    224      -5.6153      2.00000
    225      -5.4912      2.00000
    226      -5.4793      2.00000
    227      -5.4449      2.00000
    228      -5.3625      2.00000
    229      -5.2954      2.00000
    230      -5.2699      2.00000
    231      -5.2271      2.00000
    232      -5.1096      2.00000
    233      -5.0736      2.00000
    234      -4.8197      2.00000
    235      -4.7939      2.00000
    236      -4.7451      2.00000
    237      -4.7239      2.00000
    238      -4.6834      2.00000
    239      -4.6660      2.00000
    240      -4.5539      2.00000
    241      -4.5156      2.00000
    242      -4.4736      2.00000
    243      -4.4484      2.00000
    244      -4.4029      2.00000
    245      -4.3615      2.00000
    246      -4.2594      2.00000
    247      -4.2591      2.00000
    248      -4.2038      2.00000
    249      -4.1879      2.00000
    250      -4.1550      2.00000
    251      -4.1214      2.00000
    252      -4.0992      2.00000
    253      -4.0198      2.00000
    254      -4.0124      2.00000
    255      -4.0071      2.00000
    256      -3.9358      2.00000
    257      -3.9328      2.00000
    258      -3.8970      2.00000
    259      -3.8495      2.00000
    260      -3.8475      2.00000
    261      -3.8277      2.00000
    262      -3.7111      2.00000
    263      -3.6543      2.00000
    264      -3.6128      2.00000
    265      -3.6052      2.00000
    266      -3.5131      2.00000
    267      -3.4793      2.00000
    268      -3.3940      2.00000
    269      -2.3966      2.00000
    270      -2.3465      2.00000
    271      -2.3405      2.00000
    272      -2.3152      2.00000
    273      -2.1870      2.00000
    274      -2.1645      2.00000
    275      -2.0464      1.99972
    276      -2.0369      1.99924
    277      -2.0311      1.99864
    278      -1.9972      1.97525
    279      -1.9762      1.90136
    280      -1.9400      1.46882
    281      -1.9277      1.21945
    282      -0.8643      0.00000
    283      -0.2252      0.00000
    284       0.1121      0.00000
    285       0.3351      0.00000
    286       0.5391      0.00000
    287       0.6590      0.00000
    288       0.7342      0.00000
    289       0.8422      0.00000
    290       1.2188      0.00000
    291       1.2304      0.00000
    292       1.4768      0.00000
    293       1.5487      0.00000
    294       1.5526      0.00000
    295       1.7408      0.00000
    296       1.9002      0.00000
    297       1.9614      0.00000
    298       1.9736      0.00000
    299       2.0219      0.00000
    300       2.1259      0.00000
    301       2.2649      0.00000
    302       2.3065      0.00000
    303       2.3495      0.00000
    304       2.3558      0.00000
    305       2.5435      0.00000
    306       2.5643      0.00000
    307       2.5676      0.00000
    308       2.5999      0.00000
    309       2.6431      0.00000
    310       2.6988      0.00000
    311       2.7378      0.00000
    312       2.7990      0.00000
    313       2.8669      0.00000
    314       2.8981      0.00000
    315       2.9199      0.00000
    316       3.0486      0.00000
    317       3.0780      0.00000
    318       3.0962      0.00000
    319       3.1487      0.00000
    320       3.1658      0.00000
    321       3.1771      0.00000
    322       3.1861      0.00000
    323       3.2811      0.00000
    324       3.3034      0.00000
    325       3.3302      0.00000
    326       3.3899      0.00000
    327       3.4030      0.00000
    328       3.4866      0.00000
    329       3.4932      0.00000
    330       3.5402      0.00000
    331       3.5829      0.00000
    332       3.6123      0.00000
    333       3.6400      0.00000
    334       3.6904      0.00000
    335       3.7014      0.00000
    336       3.7221      0.00000
    337       3.7580      0.00000
    338       3.8057      0.00000
    339       3.8202      0.00000
    340       3.8554      0.00000
    341       3.8843      0.00000
    342       3.9270      0.00000
    343       3.9482      0.00000
    344       3.9611      0.00000
    345       4.0090      0.00000
    346       4.0295      0.00000
    347       4.0543      0.00000
    348       4.1369      0.00000
    349       4.1500      0.00000
    350       4.1819      0.00000
    351       4.2397      0.00000
    352       4.3052      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6275      2.00000
      2     -31.8415      2.00000
      3     -31.2042      2.00000
      4     -31.2042      2.00000
      5     -30.6836      2.00000
      6     -30.0946      2.00000
      7     -29.9359      2.00000
      8     -29.9348      2.00000
      9     -28.6234      2.00000
     10     -28.6150      2.00000
     11     -27.8906      2.00000
     12     -27.8862      2.00000
     13     -26.1648      2.00000
     14     -25.8245      2.00000
     15     -25.5172      2.00000
     16     -25.5073      2.00000
     17     -25.1789      2.00000
     18     -25.1343      2.00000
     19     -25.0239      2.00000
     20     -24.9316      2.00000
     21     -24.8854      2.00000
     22     -24.8807      2.00000
     23     -24.8281      2.00000
     24     -24.6050      2.00000
     25     -24.5680      2.00000
     26     -24.4745      2.00000
     27     -24.4700      2.00000
     28     -24.4698      2.00000
     29     -24.4144      2.00000
     30     -24.4143      2.00000
     31     -24.4136      2.00000
     32     -24.2445      2.00000
     33     -24.0831      2.00000
     34     -24.0807      2.00000
     35     -23.9170      2.00000
     36     -23.9166      2.00000
     37     -23.6921      2.00000
     38     -23.6893      2.00000
     39     -23.5734      2.00000
     40     -23.5401      2.00000
     41     -23.1490      2.00000
     42     -23.1476      2.00000
     43     -23.0649      2.00000
     44     -22.6267      2.00000
     45     -22.6263      2.00000
     46     -22.5247      2.00000
     47     -22.2046      2.00000
     48     -22.1948      2.00000
     49     -21.9967      2.00000
     50     -21.9943      2.00000
     51     -20.4435      2.00000
     52     -20.4428      2.00000
     53     -20.4171      2.00000
     54     -20.4162      2.00000
     55     -20.3601      2.00000
     56     -20.3588      2.00000
     57     -20.2765      2.00000
     58     -20.2745      2.00000
     59     -20.0906      2.00000
     60     -20.0898      2.00000
     61     -19.8475      2.00000
     62     -19.8422      2.00000
     63     -19.2376      2.00000
     64     -17.8384      2.00000
     65     -17.7753      2.00000
     66     -17.7282      2.00000
     67     -16.4405      2.00000
     68     -16.2896      2.00000
     69     -16.1389      2.00000
     70     -16.0584      2.00000
     71     -15.9387      2.00000
     72     -15.6853      2.00000
     73     -15.6367      2.00000
     74     -15.3928      2.00000
     75     -15.1186      2.00000
     76     -15.1184      2.00000
     77     -14.7502      2.00000
     78     -14.7470      2.00000
     79     -14.6907      2.00000
     80     -14.6885      2.00000
     81     -14.6378      2.00000
     82     -14.6364      2.00000
     83     -14.2958      2.00000
     84     -14.2727      2.00000
     85     -14.2707      2.00000
     86     -14.1625      2.00000
     87     -14.1424      2.00000
     88     -13.9636      2.00000
     89     -13.9591      2.00000
     90     -13.8854      2.00000
     91     -13.6915      2.00000
     92     -13.6417      2.00000
     93     -13.6020      2.00000
     94     -13.5295      2.00000
     95     -13.5222      2.00000
     96     -13.5169      2.00000
     97     -13.4588      2.00000
     98     -13.4583      2.00000
     99     -13.4411      2.00000
    100     -13.3740      2.00000
    101     -13.3717      2.00000
    102     -13.3027      2.00000
    103     -13.2671      2.00000
    104     -13.2387      2.00000
    105     -12.9484      2.00000
    106     -12.9424      2.00000
    107     -12.8637      2.00000
    108     -12.8344      2.00000
    109     -12.7972      2.00000
    110     -12.2334      2.00000
    111     -12.0109      2.00000
    112     -11.9368      2.00000
    113     -11.6712      2.00000
    114     -11.6333      2.00000
    115     -11.6265      2.00000
    116     -11.5369      2.00000
    117     -11.3873      2.00000
    118     -11.3725      2.00000
    119     -11.2482      2.00000
    120     -11.2107      2.00000
    121     -11.0562      2.00000
    122     -11.0088      2.00000
    123     -10.8991      2.00000
    124     -10.8410      2.00000
    125     -10.7202      2.00000
    126     -10.6973      2.00000
    127     -10.6381      2.00000
    128     -10.6071      2.00000
    129     -10.4651      2.00000
    130     -10.4308      2.00000
    131     -10.4180      2.00000
    132     -10.3861      2.00000
    133     -10.3150      2.00000
    134     -10.2906      2.00000
    135     -10.2657      2.00000
    136     -10.2186      2.00000
    137     -10.2082      2.00000
    138     -10.1361      2.00000
    139     -10.0717      2.00000
    140      -9.9269      2.00000
    141      -9.8428      2.00000
    142      -9.8211      2.00000
    143      -9.6527      2.00000
    144      -9.6278      2.00000
    145      -9.5748      2.00000
    146      -9.5406      2.00000
    147      -9.4407      2.00000
    148      -9.0919      2.00000
    149      -9.0665      2.00000
    150      -9.0480      2.00000
    151      -9.0458      2.00000
    152      -8.7878      2.00000
    153      -8.7583      2.00000
    154      -8.4640      2.00000
    155      -8.3839      2.00000
    156      -8.3751      2.00000
    157      -8.3728      2.00000
    158      -8.3437      2.00000
    159      -8.3120      2.00000
    160      -8.3117      2.00000
    161      -8.1835      2.00000
    162      -8.1802      2.00000
    163      -8.1331      2.00000
    164      -8.0384      2.00000
    165      -8.0351      2.00000
    166      -7.9993      2.00000
    167      -7.8963      2.00000
    168      -7.8469      2.00000
    169      -7.8180      2.00000
    170      -7.8171      2.00000
    171      -7.7516      2.00000
    172      -7.7012      2.00000
    173      -7.6746      2.00000
    174      -7.6680      2.00000
    175      -7.6334      2.00000
    176      -7.6247      2.00000
    177      -7.6140      2.00000
    178      -7.5918      2.00000
    179      -7.5875      2.00000
    180      -7.5250      2.00000
    181      -7.4419      2.00000
    182      -7.3417      2.00000
    183      -7.3313      2.00000
    184      -7.2723      2.00000
    185      -7.2549      2.00000
    186      -7.2521      2.00000
    187      -7.2160      2.00000
    188      -7.1854      2.00000
    189      -7.1717      2.00000
    190      -7.1435      2.00000
    191      -7.1304      2.00000
    192      -7.1254      2.00000
    193      -7.1237      2.00000
    194      -7.0655      2.00000
    195      -7.0510      2.00000
    196      -7.0372      2.00000
    197      -6.8096      2.00000
    198      -6.7758      2.00000
    199      -6.6773      2.00000
    200      -6.6589      2.00000
    201      -6.6239      2.00000
    202      -6.6186      2.00000
    203      -6.5687      2.00000
    204      -6.5258      2.00000
    205      -6.4796      2.00000
    206      -6.4027      2.00000
    207      -6.3869      2.00000
    208      -6.3462      2.00000
    209      -6.2789      2.00000
    210      -6.2742      2.00000
    211      -6.2279      2.00000
    212      -6.1459      2.00000
    213      -6.1187      2.00000
    214      -6.0499      2.00000
    215      -6.0098      2.00000
    216      -5.9770      2.00000
    217      -5.9302      2.00000
    218      -5.8616      2.00000
    219      -5.8278      2.00000
    220      -5.8093      2.00000
    221      -5.7384      2.00000
    222      -5.7347      2.00000
    223      -5.6308      2.00000
    224      -5.6243      2.00000
    225      -5.4691      2.00000
    226      -5.4688      2.00000
    227      -5.4420      2.00000
    228      -5.3575      2.00000
    229      -5.2770      2.00000
    230      -5.2534      2.00000
    231      -5.2320      2.00000
    232      -5.0987      2.00000
    233      -5.0629      2.00000
    234      -4.8466      2.00000
    235      -4.8127      2.00000
    236      -4.8103      2.00000
    237      -4.7583      2.00000
    238      -4.7100      2.00000
    239      -4.6640      2.00000
    240      -4.5535      2.00000
    241      -4.5017      2.00000
    242      -4.4401      2.00000
    243      -4.4392      2.00000
    244      -4.3761      2.00000
    245      -4.3335      2.00000
    246      -4.2505      2.00000
    247      -4.2501      2.00000
    248      -4.2349      2.00000
    249      -4.1896      2.00000
    250      -4.1721      2.00000
    251      -4.1114      2.00000
    252      -4.1050      2.00000
    253      -4.0272      2.00000
    254      -4.0076      2.00000
    255      -3.9949      2.00000
    256      -3.9391      2.00000
    257      -3.9302      2.00000
    258      -3.8938      2.00000
    259      -3.8798      2.00000
    260      -3.8754      2.00000
    261      -3.8312      2.00000
    262      -3.7298      2.00000
    263      -3.6556      2.00000
    264      -3.6240      2.00000
    265      -3.6206      2.00000
    266      -3.5094      2.00000
    267      -3.4784      2.00000
    268      -3.4005      2.00000
    269      -2.3971      2.00000
    270      -2.3454      2.00000
    271      -2.3392      2.00000
    272      -2.3161      2.00000
    273      -2.1638      2.00000
    274      -2.1443      2.00000
    275      -2.0531      1.99987
    276      -2.0400      1.99945
    277      -2.0375      1.99929
    278      -2.0016      1.98210
    279      -1.9786      1.91421
    280      -1.9441      1.54259
    281      -1.7592      0.00001
    282      -0.6648      0.00000
    283      -0.2952      0.00000
    284      -0.1326      0.00000
    285      -0.0726      0.00000
    286       0.4096      0.00000
    287       0.8044      0.00000
    288       0.9126      0.00000
    289       1.1381      0.00000
    290       1.2390      0.00000
    291       1.3321      0.00000
    292       1.4664      0.00000
    293       1.4897      0.00000
    294       1.5660      0.00000
    295       1.7663      0.00000
    296       1.7968      0.00000
    297       1.9821      0.00000
    298       2.0570      0.00000
    299       2.1075      0.00000
    300       2.2166      0.00000
    301       2.2844      0.00000
    302       2.2912      0.00000
    303       2.3326      0.00000
    304       2.4487      0.00000
    305       2.5023      0.00000
    306       2.5641      0.00000
    307       2.6114      0.00000
    308       2.6504      0.00000
    309       2.6983      0.00000
    310       2.7587      0.00000
    311       2.8088      0.00000
    312       2.8355      0.00000
    313       2.9005      0.00000
    314       2.9170      0.00000
    315       2.9347      0.00000
    316       3.0109      0.00000
    317       3.0217      0.00000
    318       3.0349      0.00000
    319       3.0758      0.00000
    320       3.1334      0.00000
    321       3.1430      0.00000
    322       3.1883      0.00000
    323       3.2140      0.00000
    324       3.3125      0.00000
    325       3.3398      0.00000
    326       3.3888      0.00000
    327       3.4228      0.00000
    328       3.4366      0.00000
    329       3.5060      0.00000
    330       3.5200      0.00000
    331       3.5644      0.00000
    332       3.6124      0.00000
    333       3.6143      0.00000
    334       3.6315      0.00000
    335       3.6912      0.00000
    336       3.7062      0.00000
    337       3.7142      0.00000
    338       3.7741      0.00000
    339       3.7976      0.00000
    340       3.8591      0.00000
    341       3.8621      0.00000
    342       3.8956      0.00000
    343       3.9172      0.00000
    344       3.9514      0.00000
    345       3.9584      0.00000
    346       4.0028      0.00000
    347       4.0207      0.00000
    348       4.0388      0.00000
    349       4.0639      0.00000
    350       4.1121      0.00000
    351       4.1310      0.00000
    352       4.2015      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.302  -0.000  -0.003   0.003  -0.000  -0.003   0.002
 -0.302  -1.860  -0.000  -0.004   0.005  -0.000  -0.004   0.004
 -0.000  -0.000 -17.272   0.000  -0.000 -17.007   0.000  -0.000
 -0.003  -0.004   0.000 -17.289  -0.003   0.000 -17.024  -0.003
  0.003   0.005  -0.000  -0.003 -17.288  -0.000  -0.003 -17.023
 -0.000  -0.000 -17.007   0.000  -0.000 -16.739   0.000  -0.000
 -0.003  -0.004   0.000 -17.024  -0.003   0.000 -16.755  -0.003
  0.002   0.004  -0.000  -0.003 -17.023  -0.000  -0.003 -16.754
 -0.000  -0.000   0.003   0.000  -0.000   0.003   0.000  -0.000
  0.000   0.000  -0.004  -0.000   0.000  -0.004  -0.000   0.000
 -0.004  -0.001   0.000  -0.005  -0.002   0.000  -0.005  -0.002
 -0.002  -0.001   0.000   0.003  -0.003   0.000   0.003  -0.003
 -0.006  -0.001   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.064   0.067   0.000   0.065  -0.068   0.000   0.000   0.003   0.002   0.004
 -0.006   0.204   0.000   0.128  -0.218   0.000  -0.092   0.175   0.000   0.000  -0.010  -0.009  -0.015
  0.000   0.000   3.961   0.000   0.000  -1.842   0.000   0.000  -0.071   0.075   0.000   0.000   0.000
 -0.064   0.128   0.000   2.712  -0.258   0.000  -0.790   0.222   0.000   0.000   0.018  -0.019  -0.048
  0.067  -0.218   0.000  -0.258   2.727   0.000   0.221  -0.795   0.000   0.000   0.034  -0.016  -0.009
  0.000   0.000  -1.842   0.000   0.000   1.740   0.000   0.000   0.059  -0.060   0.000   0.000   0.000
  0.065  -0.092   0.000  -0.790   0.221   0.000   0.877  -0.187   0.000   0.000  -0.008   0.013   0.042
 -0.068   0.175   0.000   0.222  -0.795   0.000  -0.187   0.871   0.000   0.000  -0.027   0.019   0.001
  0.000   0.000  -0.071   0.000   0.000   0.059   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.075   0.000   0.000  -0.060   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.018   0.034   0.000  -0.008  -0.027   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.009   0.000  -0.019  -0.016   0.000   0.013   0.019   0.000   0.000  -0.001   0.002   0.001
  0.004  -0.015   0.000  -0.048  -0.009   0.000   0.042   0.001   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196556
  Edisp (eV):   -8.21024

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89327.63739 88339.06235-99988.80515     0.00000    -0.00000   234.56571
  Hartree 98443.63624 98095.00587-86524.92268    -0.00000    -0.00000   196.06569
  E(xc)   -2501.23904 -2504.70799 -2506.10817     0.00000     0.00000     0.14123
  Local  ************************178781.25598    -0.00000     0.00000  -417.96516
  n-local  -659.68737  -678.01266  -683.48246    -0.00000    -0.00000    -2.59833
  augment   149.80444   159.60780   162.31968    -0.00000    -0.00000    -1.91810
  Kinetic 10096.49148 10285.52707 10294.51978     0.00000    -0.00001    -5.97222
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.49827    -8.75163    -7.11269     0.00000     0.00000     0.09724
  -------------------------------------------------------------------------------------
  Total     -11.73903     1.49936    -3.68778     0.00000     0.00000     2.41605
  in kB      -5.10463     0.65199    -1.60360     0.00000     0.00000     1.05060
  external pressure =       -2.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.196E+03 0.161E-11 0.736E+03   -.194E+03 0.483E-11 -.738E+03   -.177E+01 0.000E+00 0.156E+01   0.279E-01 0.285E-12 -.273E+00
   -.147E+03 -.170E-11 -.197E+02   0.148E+03 0.248E-11 0.177E+02   -.862E+00 0.000E+00 0.236E+01   0.336E-01 -.867E-12 -.447E+00
   0.318E+02 -.618E+02 0.124E+03   -.318E+02 0.607E+02 -.127E+03   -.428E-01 0.927E+00 0.406E+01   0.377E-01 0.724E-01 -.426E+00
   0.318E+02 0.618E+02 0.124E+03   -.318E+02 -.607E+02 -.127E+03   -.428E-01 -.927E+00 0.406E+01   0.377E-01 -.724E-01 -.426E+00
   -.116E+03 -.119E-11 0.255E+02   0.115E+03 -.132E-11 -.274E+02   0.134E+01 0.000E+00 0.194E+01   -.254E-01 0.448E-12 -.320E+00
   0.164E+03 0.137E-11 0.115E+04   -.161E+03 0.136E-11 -.115E+04   -.388E+01 0.000E+00 -.762E+00   0.181E+00 -.831E-12 0.208E-01
   -.119E+03 -.122E+03 0.976E+03   0.119E+03 0.121E+03 -.976E+03   0.102E+00 0.864E+00 0.122E+00   0.425E-01 -.118E+00 -.219E+00
   -.119E+03 0.122E+03 0.976E+03   0.119E+03 -.121E+03 -.976E+03   0.102E+00 -.864E+00 0.122E+00   0.425E-01 0.118E+00 -.219E+00
   0.618E+01 -.168E+02 0.935E+02   -.660E+01 0.167E+02 -.952E+02   0.510E+00 0.272E-01 0.180E+01   -.952E-02 0.959E-02 -.744E-01
   0.618E+01 0.168E+02 0.935E+02   -.660E+01 -.167E+02 -.952E+02   0.510E+00 -.272E-01 0.180E+01   -.952E-02 -.959E-02 -.744E-01
   0.864E+01 -.158E+01 -.199E+03   -.962E+01 0.143E+01 0.199E+03   0.914E+00 0.986E-01 0.348E+00   -.149E-01 0.576E-01 -.676E-01
   0.864E+01 0.158E+01 -.199E+03   -.962E+01 -.143E+01 0.199E+03   0.914E+00 -.986E-01 0.348E+00   -.149E-01 -.576E-01 -.676E-01
   -.355E+01 -.362E-12 -.210E+03   0.414E+01 -.504E-12 0.210E+03   -.102E+01 0.000E+00 0.841E+00   0.390E-02 -.520E-13 -.387E-01
   0.106E+02 0.162E-12 -.268E+03   -.106E+02 0.302E-12 0.265E+03   0.667E-01 0.000E+00 0.333E+01   0.175E-01 0.697E-13 -.102E+00
   0.484E+01 -.148E+02 -.149E+03   -.431E+01 0.150E+02 0.149E+03   -.511E+00 -.372E+00 0.428E+00   0.109E-01 0.339E-01 -.631E-01
   0.484E+01 0.148E+02 -.149E+03   -.431E+01 -.150E+02 0.149E+03   -.511E+00 0.372E+00 0.428E+00   0.109E-01 -.339E-01 -.631E-01
   0.136E+01 0.423E+02 -.300E+03   0.213E+01 -.418E+02 0.295E+03   -.384E+01 -.633E+00 0.631E+01   0.209E-02 0.758E-01 -.207E+00
   0.136E+01 -.423E+02 -.300E+03   0.213E+01 0.418E+02 0.295E+03   -.384E+01 0.633E+00 0.631E+01   0.209E-02 -.758E-01 -.207E+00
   0.172E+01 0.204E+02 -.365E+03   -.200E+01 -.183E+02 0.364E+03   0.150E+00 -.226E+01 0.144E+01   0.255E-01 0.156E+00 -.306E+00
   0.172E+01 -.204E+02 -.365E+03   -.200E+01 0.183E+02 0.364E+03   0.150E+00 0.226E+01 0.144E+01   0.255E-01 -.156E+00 -.306E+00
   0.354E+02 0.181E+02 0.737E+03   -.364E+02 -.163E+02 -.740E+03   0.118E+01 -.151E+01 0.417E+01   -.682E-01 0.444E-02 -.154E+00
   0.354E+02 -.181E+02 0.737E+03   -.364E+02 0.163E+02 -.740E+03   0.118E+01 0.151E+01 0.417E+01   -.682E-01 -.444E-02 -.154E+00
   -.297E+02 0.479E+02 0.666E+03   0.313E+02 -.467E+02 -.670E+03   -.196E+01 -.991E+00 0.439E+01   0.799E-01 0.255E-01 -.212E+00
   -.297E+02 -.479E+02 0.666E+03   0.313E+02 0.467E+02 -.670E+03   -.196E+01 0.991E+00 0.439E+01   0.799E-01 -.255E-01 -.212E+00
   0.149E+03 0.818E-12 -.526E+02   -.149E+03 0.177E-11 0.524E+02   0.641E+00 0.000E+00 0.494E+00   -.401E-01 -.134E-11 -.359E+00
   0.605E+02 0.707E-12 -.817E+03   -.609E+02 0.526E-12 0.818E+03   0.355E+00 0.000E+00 -.609E+00   -.108E+00 0.103E-11 -.130E+00
   0.614E+02 -.987E+02 -.283E+03   -.617E+02 0.992E+02 0.283E+03   0.410E-02 -.384E+00 0.716E+00   0.200E-01 0.744E-01 -.221E+00
   0.614E+02 0.987E+02 -.283E+03   -.617E+02 -.992E+02 0.283E+03   0.410E-02 0.384E+00 0.716E+00   0.200E-01 -.744E-01 -.221E+00
   0.409E+02 0.371E-13 0.185E+03   -.396E+02 -.101E-11 -.190E+03   -.142E+01 0.000E+00 0.495E+01   -.117E-01 0.434E-12 -.250E+00
   0.454E+02 -.322E-11 0.641E+03   -.460E+02 0.212E-11 -.642E+03   0.754E+00 0.000E+00 0.688E+00   -.374E-01 -.162E-12 -.172E+00
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 -----------------------------------------------------------------------------------------------
   0.207E+02 0.277E-10 -.210E+03   0.625E-12 0.296E-12 -.250E-11   -.209E+02 0.000E+00 0.227E+03   0.237E+00 0.460E-11 -.170E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44572      8.02780      1.60245        -0.088887      0.000000     -0.018554
      4.32189      8.02780      5.44325         0.059281      0.000000     -0.002027
      5.29028     13.09402      4.19874         0.105101     -0.065729      0.033637
      5.29028      2.96158      4.19874         0.105101      0.065729      0.033637
      1.32762      0.00000      5.06181        -0.235858      0.000000     -0.292146
      2.30018      0.00000     -0.03095        -0.026416      0.000000     -0.055710
      2.93911      5.58094      1.15268         0.027551      0.042938     -0.007416
      2.93911     10.47466      1.15268         0.027551     -0.042938     -0.007416
      9.49410     11.92543      2.82308         0.097213     -0.031362      0.130497
      9.49410      4.13017      2.82308         0.097213      0.031362      0.130497
      1.27453     11.91639      8.53057        -0.094360      0.003474      0.036699
      1.27453      4.13921      8.53057        -0.094360     -0.003474      0.036699
      7.67600      0.00000      9.00725        -0.401577      0.000000     -0.151413
      3.17168      8.02780      9.11655         0.072235      0.000000     -0.022342
      5.38035     12.70990      7.96447         0.131555     -0.078858      0.153104
      5.38035      3.34570      7.96447         0.131555      0.078858      0.153104
      8.46398     13.32062      7.25047        -0.420861     -0.091119      0.697079
      8.46398      2.73498      7.25047        -0.420861      0.091119      0.697079
      3.50150     10.78909      7.56177        -0.118186     -0.083900      0.034163
      3.50150      5.26651      7.56177        -0.118186      0.083900      0.034163
      9.32283      5.51458      0.54882         0.098987      0.246782      0.439639
      9.32283     10.54102      0.54882         0.098987     -0.246782      0.439639
      4.62771      2.75717      1.02317        -0.350387      0.279074     -0.057253
      4.62771     13.29843      1.02317        -0.350387     -0.279074     -0.057253
      1.09646      8.02780      5.44263         0.042677      0.000000     -0.010495
      8.30787      8.02780      9.95755        -0.130107      0.000000     -0.004154
      3.76071     14.27145      7.03420        -0.303312      0.147613     -0.162094
      3.76071      1.78415      7.03420        -0.303312     -0.147613     -0.162094
      7.07975      0.00000      4.73916        -0.081265      0.000000     -0.344661
     -0.12948      0.00000      2.20744         0.036226      0.000000     -0.126957
      5.48284      5.99866      3.60350         0.034151      0.099848     -0.026629
      5.48284     10.05694      3.60350         0.034151     -0.099848     -0.026629
      3.44706     11.65169      8.81094        -0.012901      0.029123      0.029322
      3.44706      4.40391      8.81094        -0.012901     -0.029123      0.029322
      8.96011     12.10138      8.00004        -0.043013     -0.014552     -0.096777
      8.96011      3.95422      8.00004        -0.043013      0.014552     -0.096777
      7.02839     13.10683      6.91011         0.235826      0.140392     -0.001316
      7.02839      2.94877      6.91011         0.235826     -0.140392     -0.001316
      8.52869     14.45202      8.29524         0.054725     -0.036397     -0.099553
      8.52869      1.60358      8.29524         0.054725      0.036397     -0.099553
      3.90641      9.40842      7.96683         0.056105      0.026335     -0.081666
      3.90641      6.64718      7.96683         0.056105     -0.026335     -0.081666
      2.12548     10.82040      7.00589         0.061042      0.042586      0.006012
      2.12548      5.23520      7.00589         0.061042     -0.042586      0.006012
      9.31877     13.66083      6.14840         0.201194      0.108491     -0.427054
      9.31877      2.39477      6.14840         0.201194     -0.108491     -0.427054
      4.53653     11.30341      6.65225        -0.012120      0.074953      0.100311
      4.53653      4.75219      6.65225        -0.012120     -0.074953      0.100311
      1.32222      8.02780      8.44231        -0.048722      0.000000     -0.206823
      8.31744     10.94400      4.35133        -0.052711     -0.040434     -0.057560
      8.31744      5.11160      4.35133        -0.052711      0.040434     -0.057560
      1.44781     13.90994      9.06143        -0.006439     -0.063122     -0.049185
      1.44781      2.14566      9.06143        -0.006439      0.063122     -0.049185
      6.32690     10.99813      9.03867        -0.129299      0.023364      0.020114
      6.32690      5.05747      9.03867        -0.129299     -0.023364      0.020114
      1.58615     11.03012      4.01065        -0.112466     -0.107287     -0.108780
      1.58615      5.02548      4.01065        -0.112466      0.107287     -0.108780
      2.91697      8.02780      2.46733         0.072270      0.000000     -0.081288
      5.03764      4.02443      0.40169        -0.128849      0.008815      0.009073
      5.03764     12.03117      0.40169        -0.128849     -0.008815      0.009073
      9.58191      4.03634      0.76633         0.048539     -0.084029     -0.019512
      9.58191     12.01926      0.76633         0.048539      0.084029     -0.019512
      0.72574      6.09593     -0.34403         0.030557     -0.031281     -0.103898
      0.72574      9.95967     -0.34403         0.030557      0.031281     -0.103898
      7.94155      5.78506      0.14976        -0.097579      0.029112     -0.257465
      7.94155     10.27054      0.14976        -0.097579     -0.029112     -0.257465
      4.05573      1.82128      0.04476        -0.128474     -0.083978      0.020833
      4.05573     14.23432      0.04476        -0.128474      0.083978      0.020833
      5.76507      2.12940      1.75686         0.262537     -0.202129      0.142869
      5.76507     13.92620      1.75686         0.262537      0.202129      0.142869
      9.52190      6.07075      1.99417         0.025337     -0.126994     -0.141937
      9.52190      9.98485      1.99417         0.025337      0.126994     -0.141937
      3.57038      3.07089      2.11229         0.114723     -0.060327      0.014067
      3.57038     12.98471      2.11229         0.114723      0.060327      0.014067
      4.85062      8.02780     10.44295        -0.020570      0.000000      0.032578
      6.15935      0.00000     10.43764         0.063133      0.000000      0.100919
     -0.60197      0.00000     10.49972         0.490567      0.000000      0.387184
      1.26424      2.52997      3.04248         0.035894     -0.016384      0.014965
      1.26424     13.52563      3.04248         0.035894      0.016384      0.014965
      5.63935     13.48485      9.82513        -0.019890      0.063658      0.041735
      5.63935      2.57075      9.82513        -0.019890     -0.063658      0.041735
      0.76669     10.57652      9.99527        -0.156682     -0.162749      0.030143
      0.76669      5.47908      9.99527        -0.156682      0.162749      0.030143
      7.97867      2.71333      2.87827         0.186946     -0.119829      0.094988
      7.97867     13.34227      2.87827         0.186946      0.119829      0.094988
      5.92515      0.00000      8.03196         0.147088      0.000000     -0.123642
      1.19555      8.02780      7.41973         0.073194      0.000000      0.005460
      0.41884      8.02780      8.85758         0.066068      0.000000     -0.068070
      7.35882     10.82020      4.07975         0.119076     -0.088624      0.046128
      7.35882      5.23540      4.07975         0.119076      0.088624      0.046128
      8.67186     10.04053      4.23097         0.027520      0.007057      0.091994
      8.67186      6.01507      4.23097         0.027520     -0.007057      0.091994
      2.16736     14.27393      8.47344         0.006560     -0.057038      0.017364
      2.16736      1.78167      8.47344         0.006560      0.057038      0.017364
      0.56876     14.31933      8.79775         0.075475     -0.122038     -0.050048
      0.56876      1.73627      8.79775         0.075475      0.122038     -0.050048
      7.26868     10.85054      8.82976         0.147009      0.085509     -0.162170
      7.26868      5.20506      8.82976         0.147009     -0.085509     -0.162170
      5.89181     10.12372      9.00608         0.043805      0.123679     -0.085362
      5.89181      5.93188      9.00608         0.043805     -0.123679     -0.085362
      1.41634     10.17831      4.47040        -0.020530     -0.083445     -0.050142
      1.41634      5.87729      4.47040        -0.020530      0.083445     -0.050142
      2.01532     11.58939      4.67536        -0.005815      0.119419      0.066257
      2.01532      4.46621      4.67536        -0.005815     -0.119419      0.066257
      2.22786      8.02780      3.15878        -0.038888      0.000000      0.001240
      3.78908      8.02780      2.90684        -0.012760      0.000000     -0.098994
      4.67409      8.02780     11.40500         0.036799      0.000000     -0.001168
      5.84341      8.02780     10.33586        -0.104625      0.000000     -0.081018
      5.37784      0.00000      8.86044        -0.011833      0.000000     -0.265185
     -0.90642      0.00000     11.42068         0.114770      0.000000      0.041043
      5.64318      0.00000     11.25342         0.192945      0.000000      0.256606
      0.37430      0.00000     10.46314        -0.227854      0.000000      0.164860
      2.17669      2.70985      2.59065        -0.051618     -0.019604     -0.026113
      2.17669     13.34575      2.59065        -0.051618      0.019604     -0.026113
      0.87128      1.76517      2.54681         0.093699      0.054606      0.146043
      0.87128     14.29043      2.54681         0.093699     -0.054606      0.146043
      5.89432     12.82820     10.49562         0.038543      0.083022     -0.094897
      5.89432      3.22740     10.49562         0.038543     -0.083022     -0.094897
      5.85214     14.41458     10.13990         0.010375      0.088049     -0.010833
      5.85214      1.64102     10.13990         0.010375     -0.088049     -0.010833
      0.07935      9.86117      9.86462         0.110464      0.241328      0.114628
      0.07935      6.19443      9.86462         0.110464     -0.241328      0.114628
      1.37573     10.21795     10.67166         0.003175      0.058442     -0.037345
      1.37573      5.83765     10.67166         0.003175     -0.058442     -0.037345
      8.37088      1.82020      2.71928        -0.077540      0.084161      0.047501
      8.37088     14.23540      2.71928        -0.077540     -0.084161      0.047501
      7.18861      2.69165      2.24806        -0.134771      0.011236     -0.143010
      7.18861     13.36395      2.24806        -0.134771     -0.011236     -0.143010
      6.83566      0.00000      5.98667         0.053363      0.000000      0.347975
      5.30424      0.00000      7.27227        -0.103010      0.000000      0.174484
 -----------------------------------------------------------------------------------
    total drift:                               -0.019058      0.000000     -0.019542


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.5405639228 eV

  energy  without entropy=     -669.4956376477  energy(sigma->0) =     -669.51810079
 
 d Force = 0.1525301E-01[-0.103E-02, 0.315E-01]  d Energy = 0.1566481E-01-0.412E-03
 d Force = 0.1177594E+02[ 0.119E+02, 0.117E+02]  d Ewald  = 0.1177609E+02-0.148E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2921768E-01  (-0.1276820E+01)
 number of electron     559.9999938 magnetization 
 augmentation part       34.6647300 magnetization 

  free energy =  -0.661360061328E+03  energy without entropy=  -0.661320743173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8618865E-01  (-0.1008586E+00)
 number of electron     559.9999933 magnetization 
 augmentation part       34.5311680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2163
  0.2163

  free energy =  -0.661446249976E+03  energy without entropy=  -0.661405410732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.5312784E-01  (-0.7504739E-01)
 number of electron     559.9999939 magnetization 
 augmentation part       34.6547715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4630
  0.7770  0.1490

  free energy =  -0.661393122132E+03  energy without entropy=  -0.661350843180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.7904496E-02  (-0.1073739E-01)
 number of electron     559.9999937 magnetization 
 augmentation part       34.7284359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4028
  0.8644  0.1720  0.1720

  free energy =  -0.661401026628E+03  energy without entropy=  -0.661380161899E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1437303E-01  (-0.1684571E-02)
 number of electron     559.9999938 magnetization 
 augmentation part       34.6307669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7089
  1.5441  0.9857  0.1530  0.1530

  free energy =  -0.661386653599E+03  energy without entropy=  -0.661341970495E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1165358E-04  (-0.2533987E-02)
 number of electron     559.9999937 magnetization 
 augmentation part       34.6359494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8553
  2.1425  1.0390  0.7898  0.1528  0.1528

  free energy =  -0.661386665253E+03  energy without entropy=  -0.661343625406E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.5942681E-03  (-0.8629130E-03)
 number of electron     559.9999937 magnetization 
 augmentation part       34.6359494 magnetization 

  free energy =  -0.661386070985E+03  energy without entropy=  -0.661343706246E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3815       2 -39.1119       3 -38.4635       4 -38.4635       5 -39.9361
       6 -37.9475       7 -37.2089       8 -37.2089       9 -41.6552      10 -41.6552
      11 -44.7063      12 -44.7063      13 -44.4002      14 -44.9890      15 -44.3958
      16 -44.3958      17 -99.5824      18 -99.5824      19-100.0829      20-100.0829
      21 -95.9925      22 -95.9925      23 -96.0878      24 -96.0878      25 -96.8994
      26 -98.2924      27 -98.1315      28 -98.1315      29 -99.0582      30 -96.4982
      31 -95.8301      32 -95.8301      33 -79.6547      34 -79.6547      35 -79.2616
      36 -79.2616      37 -79.3627      38 -79.3627      39 -79.4055      40 -79.4055
      41 -79.9612      42 -79.9612      43 -79.6397      44 -79.6397      45 -78.7361
      46 -78.7361      47 -79.5429      48 -79.5429      49 -79.8426      50 -77.9752
      51 -77.9752      52 -80.3055      53 -80.3055      54 -80.4390      55 -80.4390
      56 -78.4307      57 -78.4307      58 -77.8169      59 -75.5030      60 -75.5030
      61 -75.8422      62 -75.8422      63 -75.6181      64 -75.6181      65 -75.5893
      66 -75.5893      67 -75.7175      68 -75.7175      69 -75.9368      70 -75.9368
      71 -75.7623      72 -75.7623      73 -75.9604      74 -75.9604      75 -81.3490
      76 -79.0912      77 -81.5313      78 -77.5414      79 -77.5414      80 -80.3981
      81 -80.3981      82 -80.9791      83 -80.9791      84 -77.4365      85 -77.4365
      86 -80.1825      87 -42.3003      88 -43.2567      89 -41.1184      90 -41.1184
      91 -41.9017      92 -41.9017      93 -43.5540      94 -43.5540      95 -43.4922
      96 -43.4922      97 -43.9816      98 -43.9816      99 -44.1964     100 -44.1964
     101 -41.9651     102 -41.9651     103 -42.4421     104 -42.4421     105 -41.6923
     106 -41.8172     107 -44.9946     108 -44.4650     109 -43.7147     110 -45.3308
     111 -43.8641     112 -45.2676     113 -40.1033     114 -40.1033     115 -41.2423
     116 -41.2423     117 -44.3591     118 -44.3591     119 -43.4031     120 -43.4031
     121 -44.0494     122 -44.0494     123 -44.7456     124 -44.7456     125 -41.1560
     126 -41.1560     127 -40.2883     128 -40.2883     129 -42.8424     130 -43.7084
 
 
 
 E-fermi :  -1.9120     XC(G=0):  -4.2153     alpha+bet : -3.1975

 Fermi energy:        -1.9119940429

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6189      2.00000
      2     -31.8435      2.00000
      3     -31.1920      2.00000
      4     -31.1920      2.00000
      5     -30.6652      2.00000
      6     -30.0964      2.00000
      7     -29.9360      2.00000
      8     -29.9349      2.00000
      9     -28.6166      2.00000
     10     -28.6082      2.00000
     11     -27.8931      2.00000
     12     -27.8886      2.00000
     13     -26.1658      2.00000
     14     -25.8233      2.00000
     15     -25.5256      2.00000
     16     -25.5160      2.00000
     17     -25.1785      2.00000
     18     -25.1357      2.00000
     19     -25.0345      2.00000
     20     -24.9192      2.00000
     21     -24.8783      2.00000
     22     -24.8734      2.00000
     23     -24.8409      2.00000
     24     -24.6109      2.00000
     25     -24.5713      2.00000
     26     -24.4651      2.00000
     27     -24.4646      2.00000
     28     -24.4605      2.00000
     29     -24.4028      2.00000
     30     -24.3990      2.00000
     31     -24.3983      2.00000
     32     -24.2441      2.00000
     33     -24.0744      2.00000
     34     -24.0724      2.00000
     35     -23.9171      2.00000
     36     -23.9158      2.00000
     37     -23.6890      2.00000
     38     -23.6885      2.00000
     39     -23.5978      2.00000
     40     -23.5641      2.00000
     41     -23.1399      2.00000
     42     -23.1384      2.00000
     43     -23.0506      2.00000
     44     -22.6412      2.00000
     45     -22.6409      2.00000
     46     -22.5213      2.00000
     47     -22.1865      2.00000
     48     -22.1766      2.00000
     49     -22.0243      2.00000
     50     -22.0222      2.00000
     51     -20.4299      2.00000
     52     -20.4292      2.00000
     53     -20.4061      2.00000
     54     -20.4044      2.00000
     55     -20.3381      2.00000
     56     -20.3362      2.00000
     57     -20.2723      2.00000
     58     -20.2704      2.00000
     59     -20.0981      2.00000
     60     -20.0976      2.00000
     61     -19.8572      2.00000
     62     -19.8518      2.00000
     63     -19.2355      2.00000
     64     -17.8287      2.00000
     65     -17.7638      2.00000
     66     -17.7139      2.00000
     67     -16.4434      2.00000
     68     -16.2785      2.00000
     69     -16.1300      2.00000
     70     -16.0492      2.00000
     71     -15.9242      2.00000
     72     -15.6864      2.00000
     73     -15.6376      2.00000
     74     -15.3944      2.00000
     75     -15.1208      2.00000
     76     -15.1199      2.00000
     77     -14.7396      2.00000
     78     -14.7359      2.00000
     79     -14.6817      2.00000
     80     -14.6789      2.00000
     81     -14.6266      2.00000
     82     -14.6252      2.00000
     83     -14.3289      2.00000
     84     -14.2797      2.00000
     85     -14.2529      2.00000
     86     -14.1460      2.00000
     87     -14.1253      2.00000
     88     -13.9999      2.00000
     89     -13.9779      2.00000
     90     -13.8760      2.00000
     91     -13.6854      2.00000
     92     -13.6435      2.00000
     93     -13.6019      2.00000
     94     -13.5323      2.00000
     95     -13.5232      2.00000
     96     -13.5170      2.00000
     97     -13.4576      2.00000
     98     -13.4576      2.00000
     99     -13.4411      2.00000
    100     -13.3743      2.00000
    101     -13.3717      2.00000
    102     -13.3087      2.00000
    103     -13.2861      2.00000
    104     -13.2626      2.00000
    105     -12.9821      2.00000
    106     -12.9805      2.00000
    107     -12.8247      2.00000
    108     -12.8011      2.00000
    109     -12.7998      2.00000
    110     -12.2297      2.00000
    111     -12.0232      2.00000
    112     -11.9195      2.00000
    113     -11.6690      2.00000
    114     -11.6351      2.00000
    115     -11.5828      2.00000
    116     -11.4700      2.00000
    117     -11.4247      2.00000
    118     -11.4069      2.00000
    119     -11.2918      2.00000
    120     -11.2698      2.00000
    121     -11.1161      2.00000
    122     -11.0406      2.00000
    123     -10.8871      2.00000
    124     -10.8658      2.00000
    125     -10.8351      2.00000
    126     -10.8108      2.00000
    127     -10.6044      2.00000
    128     -10.5821      2.00000
    129     -10.4796      2.00000
    130     -10.4443      2.00000
    131     -10.4293      2.00000
    132     -10.3863      2.00000
    133     -10.2816      2.00000
    134     -10.2549      2.00000
    135     -10.2360      2.00000
    136     -10.2348      2.00000
    137     -10.0966      2.00000
    138      -9.9415      2.00000
    139      -9.8485      2.00000
    140      -9.8288      2.00000
    141      -9.8071      2.00000
    142      -9.7648      2.00000
    143      -9.6445      2.00000
    144      -9.6027      2.00000
    145      -9.5808      2.00000
    146      -9.5784      2.00000
    147      -9.5010      2.00000
    148      -9.4411      2.00000
    149      -9.3008      2.00000
    150      -9.0882      2.00000
    151      -9.0867      2.00000
    152      -8.7431      2.00000
    153      -8.7015      2.00000
    154      -8.5199      2.00000
    155      -8.5021      2.00000
    156      -8.3966      2.00000
    157      -8.3628      2.00000
    158      -8.3392      2.00000
    159      -8.2803      2.00000
    160      -8.2357      2.00000
    161      -8.1426      2.00000
    162      -8.1116      2.00000
    163      -8.0514      2.00000
    164      -8.0374      2.00000
    165      -7.9779      2.00000
    166      -7.9625      2.00000
    167      -7.9387      2.00000
    168      -7.9008      2.00000
    169      -7.8577      2.00000
    170      -7.8107      2.00000
    171      -7.7735      2.00000
    172      -7.7601      2.00000
    173      -7.7265      2.00000
    174      -7.7007      2.00000
    175      -7.6939      2.00000
    176      -7.6457      2.00000
    177      -7.6176      2.00000
    178      -7.5280      2.00000
    179      -7.4997      2.00000
    180      -7.4750      2.00000
    181      -7.4726      2.00000
    182      -7.3554      2.00000
    183      -7.3465      2.00000
    184      -7.2668      2.00000
    185      -7.2520      2.00000
    186      -7.2403      2.00000
    187      -7.2111      2.00000
    188      -7.1872      2.00000
    189      -7.1857      2.00000
    190      -7.1484      2.00000
    191      -7.1453      2.00000
    192      -7.1177      2.00000
    193      -7.1043      2.00000
    194      -7.0761      2.00000
    195      -7.0466      2.00000
    196      -7.0328      2.00000
    197      -6.8208      2.00000
    198      -6.7746      2.00000
    199      -6.6748      2.00000
    200      -6.6688      2.00000
    201      -6.6171      2.00000
    202      -6.6161      2.00000
    203      -6.5659      2.00000
    204      -6.5288      2.00000
    205      -6.4828      2.00000
    206      -6.3966      2.00000
    207      -6.3759      2.00000
    208      -6.3147      2.00000
    209      -6.2562      2.00000
    210      -6.2481      2.00000
    211      -6.2354      2.00000
    212      -6.1547      2.00000
    213      -6.1168      2.00000
    214      -6.0379      2.00000
    215      -6.0084      2.00000
    216      -5.9721      2.00000
    217      -5.9423      2.00000
    218      -5.8762      2.00000
    219      -5.8586      2.00000
    220      -5.8068      2.00000
    221      -5.7448      2.00000
    222      -5.7291      2.00000
    223      -5.6096      2.00000
    224      -5.6047      2.00000
    225      -5.4917      2.00000
    226      -5.4789      2.00000
    227      -5.4354      2.00000
    228      -5.3576      2.00000
    229      -5.2920      2.00000
    230      -5.2670      2.00000
    231      -5.2143      2.00000
    232      -5.1157      2.00000
    233      -5.0810      2.00000
    234      -4.8207      2.00000
    235      -4.7947      2.00000
    236      -4.7464      2.00000
    237      -4.7233      2.00000
    238      -4.6802      2.00000
    239      -4.6631      2.00000
    240      -4.5568      2.00000
    241      -4.5162      2.00000
    242      -4.4691      2.00000
    243      -4.4465      2.00000
    244      -4.4025      2.00000
    245      -4.3621      2.00000
    246      -4.2506      2.00000
    247      -4.2500      2.00000
    248      -4.1980      2.00000
    249      -4.1876      2.00000
    250      -4.1499      2.00000
    251      -4.1125      2.00000
    252      -4.0979      2.00000
    253      -4.0156      2.00000
    254      -4.0087      2.00000
    255      -3.9989      2.00000
    256      -3.9321      2.00000
    257      -3.9285      2.00000
    258      -3.8903      2.00000
    259      -3.8476      2.00000
    260      -3.8458      2.00000
    261      -3.8202      2.00000
    262      -3.7100      2.00000
    263      -3.6552      2.00000
    264      -3.6120      2.00000
    265      -3.6060      2.00000
    266      -3.5155      2.00000
    267      -3.4812      2.00000
    268      -3.3944      2.00000
    269      -2.3964      2.00000
    270      -2.3459      2.00000
    271      -2.3394      2.00000
    272      -2.3138      2.00000
    273      -2.1865      2.00000
    274      -2.1642      2.00000
    275      -2.0456      1.99984
    276      -2.0357      1.99953
    277      -2.0303      1.99918
    278      -1.9951      1.98130
    279      -1.9734      1.91781
    280      -1.9378      1.53541
    281      -1.9143      1.05210
    282      -0.8668      0.00000
    283      -0.2212      0.00000
    284       0.1141      0.00000
    285       0.3338      0.00000
    286       0.5419      0.00000
    287       0.6626      0.00000
    288       0.7378      0.00000
    289       0.8383      0.00000
    290       1.2205      0.00000
    291       1.2303      0.00000
    292       1.4777      0.00000
    293       1.5428      0.00000
    294       1.5555      0.00000
    295       1.7397      0.00000
    296       1.9029      0.00000
    297       1.9633      0.00000
    298       1.9744      0.00000
    299       2.0217      0.00000
    300       2.1268      0.00000
    301       2.2675      0.00000
    302       2.3128      0.00000
    303       2.3535      0.00000
    304       2.3595      0.00000
    305       2.5388      0.00000
    306       2.5626      0.00000
    307       2.5699      0.00000
    308       2.5917      0.00000
    309       2.6477      0.00000
    310       2.6949      0.00000
    311       2.7412      0.00000
    312       2.8037      0.00000
    313       2.8653      0.00000
    314       2.9006      0.00000
    315       2.9110      0.00000
    316       3.0507      0.00000
    317       3.0737      0.00000
    318       3.0971      0.00000
    319       3.1493      0.00000
    320       3.1590      0.00000
    321       3.1787      0.00000
    322       3.1819      0.00000
    323       3.2768      0.00000
    324       3.3023      0.00000
    325       3.3306      0.00000
    326       3.3838      0.00000
    327       3.3957      0.00000
    328       3.4830      0.00000
    329       3.4877      0.00000
    330       3.5323      0.00000
    331       3.5772      0.00000
    332       3.6120      0.00000
    333       3.6345      0.00000
    334       3.6843      0.00000
    335       3.7022      0.00000
    336       3.7273      0.00000
    337       3.7558      0.00000
    338       3.8053      0.00000
    339       3.8192      0.00000
    340       3.8499      0.00000
    341       3.8899      0.00000
    342       3.9253      0.00000
    343       3.9519      0.00000
    344       3.9625      0.00000
    345       4.0034      0.00000
    346       4.0308      0.00000
    347       4.0597      0.00000
    348       4.1359      0.00000
    349       4.1369      0.00000
    350       4.1816      0.00000
    351       4.2376      0.00000
    352       4.2562      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.6189      2.00000
      2     -31.8435      2.00000
      3     -31.1920      2.00000
      4     -31.1920      2.00000
      5     -30.6652      2.00000
      6     -30.0964      2.00000
      7     -29.9360      2.00000
      8     -29.9349      2.00000
      9     -28.6166      2.00000
     10     -28.6081      2.00000
     11     -27.8932      2.00000
     12     -27.8887      2.00000
     13     -26.1658      2.00000
     14     -25.8233      2.00000
     15     -25.5257      2.00000
     16     -25.5161      2.00000
     17     -25.1785      2.00000
     18     -25.1357      2.00000
     19     -25.0342      2.00000
     20     -24.9187      2.00000
     21     -24.8787      2.00000
     22     -24.8740      2.00000
     23     -24.8408      2.00000
     24     -24.6106      2.00000
     25     -24.5710      2.00000
     26     -24.4650      2.00000
     27     -24.4645      2.00000
     28     -24.4602      2.00000
     29     -24.4025      2.00000
     30     -24.3989      2.00000
     31     -24.3983      2.00000
     32     -24.2441      2.00000
     33     -24.0748      2.00000
     34     -24.0727      2.00000
     35     -23.9170      2.00000
     36     -23.9156      2.00000
     37     -23.6893      2.00000
     38     -23.6887      2.00000
     39     -23.5977      2.00000
     40     -23.5641      2.00000
     41     -23.1399      2.00000
     42     -23.1384      2.00000
     43     -23.0506      2.00000
     44     -22.6413      2.00000
     45     -22.6409      2.00000
     46     -22.5212      2.00000
     47     -22.2068      2.00000
     48     -22.1971      2.00000
     49     -22.0013      2.00000
     50     -21.9991      2.00000
     51     -20.4285      2.00000
     52     -20.4278      2.00000
     53     -20.4066      2.00000
     54     -20.4049      2.00000
     55     -20.3373      2.00000
     56     -20.3354      2.00000
     57     -20.2742      2.00000
     58     -20.2722      2.00000
     59     -20.1019      2.00000
     60     -20.1011      2.00000
     61     -19.8572      2.00000
     62     -19.8519      2.00000
     63     -19.2355      2.00000
     64     -17.8294      2.00000
     65     -17.7636      2.00000
     66     -17.7143      2.00000
     67     -16.4432      2.00000
     68     -16.2782      2.00000
     69     -16.1298      2.00000
     70     -16.0494      2.00000
     71     -15.9240      2.00000
     72     -15.6869      2.00000
     73     -15.6375      2.00000
     74     -15.3948      2.00000
     75     -15.1199      2.00000
     76     -15.1198      2.00000
     77     -14.7392      2.00000
     78     -14.7359      2.00000
     79     -14.6800      2.00000
     80     -14.6776      2.00000
     81     -14.6267      2.00000
     82     -14.6252      2.00000
     83     -14.3283      2.00000
     84     -14.2721      2.00000
     85     -14.2528      2.00000
     86     -14.1459      2.00000
     87     -14.1256      2.00000
     88     -13.9833      2.00000
     89     -13.9615      2.00000
     90     -13.9079      2.00000
     91     -13.6917      2.00000
     92     -13.6442      2.00000
     93     -13.6022      2.00000
     94     -13.5311      2.00000
     95     -13.5226      2.00000
     96     -13.5171      2.00000
     97     -13.4587      2.00000
     98     -13.4533      2.00000
     99     -13.4409      2.00000
    100     -13.3741      2.00000
    101     -13.3719      2.00000
    102     -13.3083      2.00000
    103     -13.2893      2.00000
    104     -13.2614      2.00000
    105     -12.9615      2.00000
    106     -12.9562      2.00000
    107     -12.8610      2.00000
    108     -12.8333      2.00000
    109     -12.7916      2.00000
    110     -12.2329      2.00000
    111     -12.0074      2.00000
    112     -11.9451      2.00000
    113     -11.6712      2.00000
    114     -11.6320      2.00000
    115     -11.6304      2.00000
    116     -11.5427      2.00000
    117     -11.3967      2.00000
    118     -11.3785      2.00000
    119     -11.2505      2.00000
    120     -11.2131      2.00000
    121     -11.0621      2.00000
    122     -11.0146      2.00000
    123     -10.8916      2.00000
    124     -10.8389      2.00000
    125     -10.7248      2.00000
    126     -10.7028      2.00000
    127     -10.6344      2.00000
    128     -10.6049      2.00000
    129     -10.4658      2.00000
    130     -10.4418      2.00000
    131     -10.4253      2.00000
    132     -10.3881      2.00000
    133     -10.3066      2.00000
    134     -10.2775      2.00000
    135     -10.2544      2.00000
    136     -10.2367      2.00000
    137     -10.2271      2.00000
    138     -10.1392      2.00000
    139     -10.0941      2.00000
    140      -9.9307      2.00000
    141      -9.8512      2.00000
    142      -9.8294      2.00000
    143      -9.6495      2.00000
    144      -9.6252      2.00000
    145      -9.5879      2.00000
    146      -9.5365      2.00000
    147      -9.4348      2.00000
    148      -9.0974      2.00000
    149      -9.0691      2.00000
    150      -9.0442      2.00000
    151      -9.0383      2.00000
    152      -8.7788      2.00000
    153      -8.7490      2.00000
    154      -8.4638      2.00000
    155      -8.3957      2.00000
    156      -8.3783      2.00000
    157      -8.3730      2.00000
    158      -8.3424      2.00000
    159      -8.3256      2.00000
    160      -8.3195      2.00000
    161      -8.1868      2.00000
    162      -8.1800      2.00000
    163      -8.1419      2.00000
    164      -8.0442      2.00000
    165      -8.0341      2.00000
    166      -8.0048      2.00000
    167      -7.8934      2.00000
    168      -7.8474      2.00000
    169      -7.8185      2.00000
    170      -7.8143      2.00000
    171      -7.7491      2.00000
    172      -7.7015      2.00000
    173      -7.6765      2.00000
    174      -7.6688      2.00000
    175      -7.6349      2.00000
    176      -7.6261      2.00000
    177      -7.6191      2.00000
    178      -7.5911      2.00000
    179      -7.5909      2.00000
    180      -7.5258      2.00000
    181      -7.4466      2.00000
    182      -7.3432      2.00000
    183      -7.3363      2.00000
    184      -7.2701      2.00000
    185      -7.2527      2.00000
    186      -7.2507      2.00000
    187      -7.2188      2.00000
    188      -7.1907      2.00000
    189      -7.1733      2.00000
    190      -7.1423      2.00000
    191      -7.1398      2.00000
    192      -7.1297      2.00000
    193      -7.1279      2.00000
    194      -7.0706      2.00000
    195      -7.0514      2.00000
    196      -7.0384      2.00000
    197      -6.8072      2.00000
    198      -6.7742      2.00000
    199      -6.6763      2.00000
    200      -6.6563      2.00000
    201      -6.6218      2.00000
    202      -6.6161      2.00000
    203      -6.5672      2.00000
    204      -6.5251      2.00000
    205      -6.4807      2.00000
    206      -6.3927      2.00000
    207      -6.3787      2.00000
    208      -6.3454      2.00000
    209      -6.2731      2.00000
    210      -6.2688      2.00000
    211      -6.2207      2.00000
    212      -6.1489      2.00000
    213      -6.1150      2.00000
    214      -6.0498      2.00000
    215      -6.0048      2.00000
    216      -5.9755      2.00000
    217      -5.9482      2.00000
    218      -5.8664      2.00000
    219      -5.8444      2.00000
    220      -5.8058      2.00000
    221      -5.7303      2.00000
    222      -5.7264      2.00000
    223      -5.6210      2.00000
    224      -5.6121      2.00000
    225      -5.4704      2.00000
    226      -5.4698      2.00000
    227      -5.4320      2.00000
    228      -5.3515      2.00000
    229      -5.2736      2.00000
    230      -5.2510      2.00000
    231      -5.2187      2.00000
    232      -5.1050      2.00000
    233      -5.0704      2.00000
    234      -4.8467      2.00000
    235      -4.8123      2.00000
    236      -4.8112      2.00000
    237      -4.7573      2.00000
    238      -4.7065      2.00000
    239      -4.6630      2.00000
    240      -4.5566      2.00000
    241      -4.5033      2.00000
    242      -4.4367      2.00000
    243      -4.4366      2.00000
    244      -4.3762      2.00000
    245      -4.3347      2.00000
    246      -4.2411      2.00000
    247      -4.2401      2.00000
    248      -4.2294      2.00000
    249      -4.1870      2.00000
    250      -4.1669      2.00000
    251      -4.1037      2.00000
    252      -4.1024      2.00000
    253      -4.0199      2.00000
    254      -4.0061      2.00000
    255      -3.9866      2.00000
    256      -3.9394      2.00000
    257      -3.9238      2.00000
    258      -3.8896      2.00000
    259      -3.8757      2.00000
    260      -3.8747      2.00000
    261      -3.8233      2.00000
    262      -3.7291      2.00000
    263      -3.6573      2.00000
    264      -3.6220      2.00000
    265      -3.6209      2.00000
    266      -3.5118      2.00000
    267      -3.4804      2.00000
    268      -3.4009      2.00000
    269      -2.3968      2.00000
    270      -2.3446      2.00000
    271      -2.3380      2.00000
    272      -2.3147      2.00000
    273      -2.1635      2.00000
    274      -2.1441      2.00000
    275      -2.0521      1.99993
    276      -2.0387      1.99966
    277      -2.0372      1.99960
    278      -1.9995      1.98670
    279      -1.9756      1.92778
    280      -1.9418      1.60115
    281      -1.7443      0.00000
    282      -0.6719      0.00000
    283      -0.2949      0.00000
    284      -0.1258      0.00000
    285      -0.0669      0.00000
    286       0.4093      0.00000
    287       0.8054      0.00000
    288       0.9162      0.00000
    289       1.1352      0.00000
    290       1.2341      0.00000
    291       1.3307      0.00000
    292       1.4770      0.00000
    293       1.4892      0.00000
    294       1.5636      0.00000
    295       1.7681      0.00000
    296       1.7976      0.00000
    297       1.9852      0.00000
    298       2.0575      0.00000
    299       2.1023      0.00000
    300       2.2137      0.00000
    301       2.2883      0.00000
    302       2.2909      0.00000
    303       2.3383      0.00000
    304       2.4499      0.00000
    305       2.5065      0.00000
    306       2.5647      0.00000
    307       2.6121      0.00000
    308       2.6506      0.00000
    309       2.6976      0.00000
    310       2.7573      0.00000
    311       2.8047      0.00000
    312       2.8387      0.00000
    313       2.9024      0.00000
    314       2.9172      0.00000
    315       2.9310      0.00000
    316       3.0142      0.00000
    317       3.0237      0.00000
    318       3.0338      0.00000
    319       3.0785      0.00000
    320       3.1287      0.00000
    321       3.1388      0.00000
    322       3.1829      0.00000
    323       3.2066      0.00000
    324       3.3040      0.00000
    325       3.3368      0.00000
    326       3.3887      0.00000
    327       3.4221      0.00000
    328       3.4337      0.00000
    329       3.4946      0.00000
    330       3.5158      0.00000
    331       3.5644      0.00000
    332       3.6067      0.00000
    333       3.6119      0.00000
    334       3.6306      0.00000
    335       3.6815      0.00000
    336       3.7085      0.00000
    337       3.7151      0.00000
    338       3.7750      0.00000
    339       3.7977      0.00000
    340       3.8542      0.00000
    341       3.8613      0.00000
    342       3.8998      0.00000
    343       3.9148      0.00000
    344       3.9511      0.00000
    345       3.9514      0.00000
    346       4.0006      0.00000
    347       4.0263      0.00000
    348       4.0435      0.00000
    349       4.0498      0.00000
    350       4.1006      0.00000
    351       4.1283      0.00000
    352       4.2035      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.303   0.000  -0.003   0.002   0.000  -0.003   0.002
 -0.303  -1.860   0.000  -0.004   0.005   0.000  -0.004   0.004
  0.000   0.000 -17.273   0.000  -0.000 -17.008   0.000  -0.000
 -0.003  -0.004   0.000 -17.290  -0.003   0.000 -17.024  -0.003
  0.002   0.005  -0.000  -0.003 -17.289  -0.000  -0.003 -17.023
  0.000   0.000 -17.008   0.000  -0.000 -16.740   0.000  -0.000
 -0.003  -0.004   0.000 -17.024  -0.003   0.000 -16.756  -0.003
  0.002   0.004  -0.000  -0.003 -17.023  -0.000  -0.003 -16.755
 -0.000  -0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
  0.000   0.000  -0.004   0.000  -0.000  -0.004   0.000  -0.000
 -0.004  -0.001  -0.000  -0.005  -0.002  -0.000  -0.005  -0.002
 -0.002  -0.001  -0.000   0.003  -0.003  -0.000   0.003  -0.003
 -0.006  -0.001  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.064   0.067   0.000   0.065  -0.068   0.000   0.000   0.003   0.002   0.004
 -0.006   0.203   0.000   0.126  -0.215   0.000  -0.091   0.173   0.000   0.000  -0.010  -0.009  -0.015
  0.000   0.000   3.945   0.000   0.000  -1.828   0.000   0.000  -0.070   0.074   0.000   0.000   0.000
 -0.064   0.126   0.000   2.713  -0.268   0.000  -0.791   0.231   0.000   0.000   0.018  -0.019  -0.047
  0.067  -0.215   0.000  -0.268   2.728   0.000   0.231  -0.795   0.000   0.000   0.034  -0.016  -0.009
  0.000   0.000  -1.828   0.000   0.000   1.726   0.000   0.000   0.058  -0.059   0.000   0.000   0.000
  0.065  -0.091   0.000  -0.791   0.231   0.000   0.876  -0.194   0.000   0.000  -0.008   0.012   0.041
 -0.068   0.173   0.000   0.231  -0.795   0.000  -0.194   0.870   0.000   0.000  -0.027   0.019   0.001
  0.000   0.000  -0.070   0.000   0.000   0.058   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.074   0.000   0.000  -0.059   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.010   0.000   0.018   0.034   0.000  -0.008  -0.027   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.009   0.000  -0.019  -0.016   0.000   0.012   0.019   0.000   0.000  -0.001   0.002   0.001
  0.004  -0.015   0.000  -0.047  -0.009   0.000   0.041   0.001   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196586
  Edisp (eV):   -8.21118

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89307.98379 88316.41993-99966.27412    -0.00000    -0.00000   249.60143
  Hartree 98437.09957 98084.25440-86510.82255    -0.00000    -0.00000   203.48523
  E(xc)   -2501.14702 -2504.59719 -2506.01250     0.00000     0.00000     0.15478
  Local  ************************178744.83558    -0.00000     0.00000  -439.61278
  n-local  -660.23361  -678.61329  -683.96690    -0.00000     0.00000    -2.37462
  augment   149.95102   159.76156   162.51862    -0.00000     0.00000    -1.88960
  Kinetic 10097.37388 10286.07741 10295.49616    -0.00002    -0.00003    -6.74421
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.48427    -8.75644    -7.09679     0.00000     0.00000     0.10196
  -------------------------------------------------------------------------------------
  Total     -10.38394     2.94798    -2.67458     0.00000     0.00000     2.72220
  in kB      -4.51538     1.28191    -1.16302     0.00000     0.00000     1.18373
  external pressure =       -1.47 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.196E+03 0.255E-12 0.735E+03   -.194E+03 -.153E-11 -.737E+03   -.176E+01 0.000E+00 0.157E+01   0.384E-02 -.292E-11 0.609E-01
   -.147E+03 0.170E-12 -.208E+02   0.148E+03 -.904E-13 0.182E+02   -.871E+00 0.000E+00 0.236E+01   -.175E-01 -.201E-11 0.131E+00
   0.319E+02 -.612E+02 0.122E+03   -.319E+02 0.602E+02 -.126E+03   -.273E-01 0.918E+00 0.410E+01   0.182E-01 -.498E-01 0.151E+00
   0.319E+02 0.612E+02 0.122E+03   -.319E+02 -.602E+02 -.126E+03   -.273E-01 -.918E+00 0.410E+01   0.182E-01 0.498E-01 0.151E+00
   -.116E+03 -.156E-12 0.270E+02   0.115E+03 -.169E-11 -.293E+02   0.135E+01 0.000E+00 0.193E+01   -.322E-01 0.120E-11 0.816E-01
   0.165E+03 -.864E-12 0.115E+04   -.161E+03 -.451E-12 -.115E+04   -.388E+01 0.000E+00 -.808E+00   -.978E-01 0.225E-12 -.396E-01
   -.120E+03 -.122E+03 0.977E+03   0.120E+03 0.121E+03 -.977E+03   0.111E+00 0.864E+00 0.121E+00   -.344E-01 0.754E-01 0.501E-01
   -.120E+03 0.122E+03 0.977E+03   0.120E+03 -.121E+03 -.977E+03   0.111E+00 -.864E+00 0.121E+00   -.344E-01 -.754E-01 0.501E-01
   0.629E+01 -.169E+02 0.935E+02   -.671E+01 0.168E+02 -.952E+02   0.508E+00 0.460E-01 0.178E+01   0.984E-03 -.914E-02 0.205E-01
   0.629E+01 0.169E+02 0.935E+02   -.671E+01 -.168E+02 -.952E+02   0.508E+00 -.460E-01 0.178E+01   0.984E-03 0.914E-02 0.205E-01
   0.847E+01 -.115E+01 -.199E+03   -.945E+01 0.111E+01 0.198E+03   0.942E+00 0.564E-01 0.343E+00   -.159E-02 -.196E-01 0.201E-01
   0.847E+01 0.115E+01 -.199E+03   -.945E+01 -.111E+01 0.198E+03   0.942E+00 -.564E-01 0.343E+00   -.159E-02 0.196E-01 0.201E-01
   -.410E+01 -.308E-12 -.211E+03   0.464E+01 -.136E-12 0.210E+03   -.923E+00 0.000E+00 0.733E+00   0.215E-02 -.343E-14 0.969E-02
   0.106E+02 0.628E-12 -.269E+03   -.105E+02 0.562E-13 0.265E+03   0.140E-01 0.000E+00 0.351E+01   -.733E-02 -.171E-12 0.329E-01
   0.536E+01 -.146E+02 -.149E+03   -.483E+01 0.149E+02 0.149E+03   -.557E+00 -.394E+00 0.419E+00   0.343E-02 -.128E-01 0.182E-01
   0.536E+01 0.146E+02 -.149E+03   -.483E+01 -.149E+02 0.149E+03   -.557E+00 0.394E+00 0.419E+00   0.343E-02 0.128E-01 0.182E-01
   0.383E+00 0.428E+02 -.300E+03   0.311E+01 -.421E+02 0.294E+03   -.355E+01 -.636E+00 0.599E+01   -.236E-02 -.281E-01 0.669E-01
   0.383E+00 -.428E+02 -.300E+03   0.311E+01 0.421E+02 0.294E+03   -.355E+01 0.636E+00 0.599E+01   -.236E-02 0.281E-01 0.669E-01
   0.200E+01 0.205E+02 -.367E+03   -.219E+01 -.181E+02 0.365E+03   0.198E+00 -.223E+01 0.147E+01   -.144E-01 -.549E-01 0.855E-01
   0.200E+01 -.205E+02 -.367E+03   -.219E+01 0.181E+02 0.365E+03   0.198E+00 0.223E+01 0.147E+01   -.144E-01 0.549E-01 0.855E-01
   0.353E+02 0.185E+02 0.737E+03   -.364E+02 -.168E+02 -.741E+03   0.116E+01 -.152E+01 0.403E+01   -.121E-01 0.171E-01 0.222E-01
   0.353E+02 -.185E+02 0.737E+03   -.364E+02 0.168E+02 -.741E+03   0.116E+01 0.152E+01 0.403E+01   -.121E-01 -.171E-01 0.222E-01
   -.295E+02 0.488E+02 0.666E+03   0.312E+02 -.474E+02 -.670E+03   -.188E+01 -.110E+01 0.436E+01   -.273E-01 0.263E-01 0.743E-01
   -.295E+02 -.488E+02 0.666E+03   0.312E+02 0.474E+02 -.670E+03   -.188E+01 0.110E+01 0.436E+01   -.273E-01 -.263E-01 0.743E-01
   0.149E+03 0.705E-12 -.534E+02   -.149E+03 -.163E-11 0.528E+02   0.641E+00 0.000E+00 0.494E+00   -.664E-02 -.514E-12 0.993E-01
   0.601E+02 0.277E-11 -.816E+03   -.606E+02 0.620E-13 0.817E+03   0.374E+00 0.000E+00 -.589E+00   0.259E-01 -.690E-12 0.363E-01
   0.628E+02 -.977E+02 -.284E+03   -.630E+02 0.983E+02 0.283E+03   -.403E-02 -.435E+00 0.701E+00   0.563E-02 -.133E-01 0.777E-01
   0.628E+02 0.977E+02 -.284E+03   -.630E+02 -.983E+02 0.283E+03   -.403E-02 0.435E+00 0.701E+00   0.563E-02 0.133E-01 0.777E-01
   0.415E+02 0.926E-12 0.185E+03   -.403E+02 -.203E-11 -.190E+03   -.136E+01 0.000E+00 0.499E+01   0.191E-01 0.116E-11 0.847E-01
   0.456E+02 -.153E-11 0.644E+03   -.463E+02 -.139E-11 -.644E+03   0.790E+00 0.000E+00 0.766E+00   -.995E-02 0.732E-12 0.394E-01
   -.364E+02 -.787E+02 0.276E+03   0.360E+02 0.786E+02 -.277E+03   0.488E+00 0.176E+00 0.676E+00   0.134E-01 0.381E-01 0.871E-01
   -.364E+02 0.787E+02 0.276E+03   0.360E+02 -.786E+02 -.277E+03   0.488E+00 -.176E+00 0.676E+00   0.134E-01 -.381E-01 0.871E-01
   0.180E+02 -.132E+03 -.853E+03   -.164E+02 0.155E+03 0.890E+03   -.159E+01 -.222E+02 -.368E+02   -.173E-01 -.735E-01 0.632E-01
   0.180E+02 0.132E+03 -.853E+03   -.164E+02 -.155E+03 0.890E+03   -.159E+01 0.222E+02 -.368E+02   -.173E-01 0.735E-01 0.632E-01
   -.498E+02 0.278E+03 -.556E+03   0.549E+02 -.313E+03 0.574E+03   -.521E+01 0.345E+02 -.179E+02   0.585E-02 -.407E-01 0.663E-01
   -.498E+02 -.278E+03 -.556E+03   0.549E+02 0.313E+03 0.574E+03   -.521E+01 -.345E+02 -.179E+02   0.585E-02 0.407E-01 0.663E-01
   0.204E+03 0.643E+02 -.169E+03   -.241E+03 -.694E+02 0.151E+03   0.368E+02 0.522E+01 0.179E+02   0.798E-02 -.234E-01 0.666E-01
   0.204E+03 -.643E+02 -.169E+03   -.241E+03 0.694E+02 0.151E+03   0.368E+02 -.522E+01 0.179E+02   0.798E-02 0.234E-01 0.666E-01
   -.304E+02 -.138E+03 -.636E+03   0.337E+02 0.159E+03 0.659E+03   -.326E+01 -.217E+02 -.234E+02   0.610E-02 -.274E-01 0.444E-01
   -.304E+02 0.138E+03 -.636E+03   0.337E+02 -.159E+03 0.659E+03   -.326E+01 0.217E+02 -.234E+02   0.610E-02 0.274E-01 0.444E-01
   -.120E+03 0.214E+03 -.518E+03   0.137E+03 -.249E+03 0.523E+03   -.167E+02 0.351E+02 -.559E+01   -.325E-01 -.431E-01 0.119E+00
   -.120E+03 -.214E+03 -.518E+03   0.137E+03 0.249E+03 0.523E+03   -.167E+02 -.351E+02 -.559E+01   -.325E-01 0.431E-01 0.119E+00
   0.257E+03 0.135E+02 -.166E+03   -.297E+03 -.178E+02 0.141E+03   0.409E+02 0.440E+01 0.250E+02   -.477E-02 -.424E-01 0.837E-01
   0.257E+03 -.135E+02 -.166E+03   -.297E+03 0.178E+02 0.141E+03   0.409E+02 -.440E+01 0.250E+02   -.477E-02 0.424E-01 0.837E-01
   -.176E+03 -.559E+02 0.737E+02   0.206E+03 0.670E+02 -.116E+03   -.301E+02 -.110E+02 0.418E+02   -.497E-02 -.171E-01 0.597E-01
   -.176E+03 0.559E+02 0.737E+02   0.206E+03 -.670E+02 -.116E+03   -.301E+02 0.110E+02 0.418E+02   -.497E-02 0.171E-01 0.597E-01
   -.190E+03 -.404E+02 -.326E+02   0.221E+03 0.519E+02 -.319E+01   -.317E+02 -.113E+02 0.359E+02   -.589E-02 -.374E-01 0.844E-01
   -.190E+03 0.404E+02 -.326E+02   0.221E+03 -.519E+02 -.319E+01   -.317E+02 0.113E+02 0.359E+02   -.589E-02 0.374E-01 0.844E-01
   0.795E+02 0.228E-11 -.552E+03   -.563E+02 0.240E-13 0.562E+03   -.235E+02 0.000E+00 -.995E+01   0.603E-01 -.291E-12 0.143E+00
   0.259E+02 0.553E+02 0.280E+01   -.110E+02 -.210E+02 0.148E+02   -.150E+02 -.342E+02 -.177E+02   0.174E-01 -.310E-01 0.750E-01
   0.259E+02 -.553E+02 0.280E+01   -.110E+02 0.210E+02 0.148E+02   -.150E+02 0.342E+02 -.177E+02   0.174E-01 0.310E-01 0.750E-01
   -.911E+02 -.309E+02 -.745E+03   0.966E+02 0.129E+02 0.776E+03   -.553E+01 0.179E+02 -.311E+02   -.185E-01 -.449E-01 0.348E-01
   -.911E+02 0.309E+02 -.745E+03   0.966E+02 -.129E+02 0.776E+03   -.553E+01 -.179E+02 -.311E+02   -.185E-01 0.449E-01 0.348E-01
   -.654E+02 0.780E+02 -.687E+03   0.494E+02 -.440E+02 0.699E+03   0.160E+02 -.340E+02 -.122E+02   0.437E-02 -.239E-01 0.383E-01
   -.654E+02 -.780E+02 -.687E+03   0.494E+02 0.440E+02 0.699E+03   0.160E+02 0.340E+02 -.122E+02   0.437E-02 0.239E-01 0.383E-01
   -.196E+02 0.176E+02 0.152E+03   0.132E+02 -.106E+02 -.193E+03   0.627E+01 -.697E+01 0.409E+02   -.119E-01 -.273E-01 0.671E-01
   -.196E+02 -.176E+02 0.152E+03   0.132E+02 0.106E+02 -.193E+03   0.627E+01 0.697E+01 0.409E+02   -.119E-01 0.273E-01 0.671E-01
   -.431E+02 -.708E-13 0.468E+03   0.354E+02 -.598E-14 -.511E+03   0.775E+01 0.000E+00 0.436E+02   -.116E-01 -.115E-11 0.527E-01
   -.129E+03 -.230E+03 0.881E+03   0.145E+03 0.271E+03 -.904E+03   -.168E+02 -.407E+02 0.222E+02   0.192E-01 0.869E-01 -.174E-01
   -.129E+03 0.230E+03 0.881E+03   0.145E+03 -.271E+03 -.904E+03   -.168E+02 0.407E+02 0.222E+02   0.192E-01 -.869E-01 -.174E-01
   -.763E+01 0.322E+03 0.732E+03   0.143E+02 -.364E+03 -.735E+03   -.663E+01 0.423E+02 0.319E+01   0.442E-02 0.149E-01 0.217E-01
   -.763E+01 -.322E+03 0.732E+03   0.143E+02 0.364E+03 -.735E+03   -.663E+01 -.423E+02 0.319E+01   0.442E-02 -.149E-01 0.217E-01
   -.177E+03 -.115E+03 0.999E+03   0.208E+03 0.135E+03 -.103E+04   -.314E+02 -.206E+02 0.319E+02   -.175E-02 0.185E-01 -.619E-02
   -.177E+03 0.115E+03 0.999E+03   0.208E+03 -.135E+03 -.103E+04   -.314E+02 0.206E+02 0.319E+02   -.175E-02 -.185E-01 -.619E-02
   0.310E+03 -.227E+02 0.858E+03   -.357E+03 0.293E+02 -.874E+03   0.467E+02 -.662E+01 0.154E+02   0.273E-02 0.342E-01 -.416E-02
   0.310E+03 0.227E+02 0.858E+03   -.357E+03 -.293E+02 -.874E+03   0.467E+02 0.662E+01 0.154E+02   0.273E-02 -.342E-01 -.416E-02
   0.472E+02 0.168E+03 0.939E+03   -.627E+02 -.197E+03 -.972E+03   0.154E+02 0.286E+02 0.328E+02   -.354E-01 -.170E-01 -.394E-01
   0.472E+02 -.168E+03 0.939E+03   -.627E+02 0.197E+03 -.972E+03   0.154E+02 -.286E+02 0.328E+02   -.354E-01 0.170E-01 -.394E-01
   -.199E+03 0.212E+03 0.485E+03   0.229E+03 -.235E+03 -.468E+03   -.304E+02 0.229E+02 -.173E+02   0.563E-01 0.594E-02 0.829E-01
   -.199E+03 -.212E+03 0.485E+03   0.229E+03 0.235E+03 -.468E+03   -.304E+02 -.229E+02 -.173E+02   0.563E-01 -.594E-02 0.829E-01
   -.570E+01 -.144E+03 0.258E+03   0.113E+02 0.164E+03 -.227E+03   -.560E+01 -.196E+02 -.313E+02   0.177E-02 0.204E-01 0.530E-01
   -.570E+01 0.144E+03 0.258E+03   0.113E+02 -.164E+03 -.227E+03   -.560E+01 0.196E+02 -.313E+02   0.177E-02 -.204E-01 0.530E-01
   0.130E+03 0.144E+02 0.317E+03   -.150E+03 -.478E+01 -.292E+03   0.208E+02 -.974E+01 -.247E+02   -.542E-01 0.417E-01 0.110E+00
   0.130E+03 -.144E+02 0.317E+03   -.150E+03 0.478E+01 -.292E+03   0.208E+02 0.974E+01 -.247E+02   -.542E-01 -.417E-01 0.110E+00
   -.106E+02 -.836E-12 -.792E+03   -.112E+02 0.960E-13 0.764E+03   0.218E+02 0.000E+00 0.272E+02   -.122E+00 -.738E-12 0.513E-01
   0.427E+02 0.215E-11 -.862E+03   -.279E+02 -.160E-12 0.838E+03   -.148E+02 0.000E+00 0.240E+02   0.174E-01 -.243E-12 0.224E-01
   -.671E+02 0.248E-12 -.844E+03   0.462E+02 -.184E-12 0.815E+03   0.213E+02 0.000E+00 0.290E+02   -.483E-02 0.389E-12 0.170E-01
   0.278E+01 0.727E+02 0.258E+03   -.101E+02 -.568E+02 -.229E+03   0.744E+01 -.159E+02 -.287E+02   -.185E-01 0.258E-01 0.731E-01
   0.278E+01 -.727E+02 0.258E+03   -.101E+02 0.568E+02 -.229E+03   0.744E+01 0.159E+02 -.287E+02   -.185E-01 -.258E-01 0.731E-01
   0.692E+02 0.325E+02 -.778E+03   -.864E+02 -.348E+02 0.750E+03   0.172E+02 0.229E+01 0.281E+02   0.513E-02 -.281E-01 0.783E-02
   0.692E+02 -.325E+02 -.778E+03   -.864E+02 0.348E+02 0.750E+03   0.172E+02 -.229E+01 0.281E+02   0.513E-02 0.281E-01 0.783E-02
   0.422E+02 -.235E+02 -.800E+03   -.448E+02 0.552E+02 0.785E+03   0.247E+01 -.317E+02 0.144E+02   0.501E-01 -.985E-01 0.473E-01
   0.422E+02 0.235E+02 -.800E+03   -.448E+02 -.552E+02 0.785E+03   0.247E+01 0.317E+02 0.144E+02   0.501E-01 0.985E-01 0.473E-01
   -.136E+02 0.291E+02 0.338E+03   0.186E+02 -.374E+01 -.315E+03   -.475E+01 -.255E+02 -.235E+02   0.256E-01 0.316E-01 0.674E-01
   -.136E+02 -.291E+02 0.338E+03   0.186E+02 0.374E+01 -.315E+03   -.475E+01 0.255E+02 -.235E+02   0.256E-01 -.316E-01 0.674E-01
   0.443E+02 -.116E-11 -.386E+03   -.129E+02 -.504E-12 0.383E+03   -.314E+02 0.000E+00 0.275E+01   0.186E-01 0.147E-12 0.637E-01
   0.341E+02 -.126E-12 0.156E+01   -.348E+02 -.265E-13 -.800E+01   0.749E+00 0.000E+00 0.635E+01   0.348E-02 -.416E-13 0.208E-01
   0.755E+02 -.227E-12 -.118E+03   -.821E+02 0.689E-14 0.121E+03   0.673E+01 0.000E+00 -.312E+01   0.125E-01 -.367E-13 0.159E-01
   0.653E+02 0.204E+02 0.319E+02   -.722E+02 -.213E+02 -.338E+02   0.701E+01 0.769E+00 0.189E+01   0.224E-02 -.487E-02 0.128E-01
   0.653E+02 -.204E+02 0.319E+02   -.722E+02 0.213E+02 -.338E+02   0.701E+01 -.769E+00 0.189E+01   0.224E-02 0.487E-02 0.128E-01
   -.159E+02 0.895E+02 0.837E+01   0.190E+02 -.971E+02 -.925E+01   -.310E+01 0.758E+01 0.964E+00   0.126E-02 -.271E-02 0.122E-01
   -.159E+02 -.895E+02 0.837E+01   0.190E+02 0.971E+02 -.925E+01   -.310E+01 -.758E+01 0.964E+00   0.126E-02 0.271E-02 0.122E-01
   -.553E+02 -.420E+02 -.584E+02   0.609E+02 0.446E+02 0.542E+02   -.559E+01 -.271E+01 0.427E+01   -.208E-02 -.497E-02 0.692E-02
   -.553E+02 0.420E+02 -.584E+02   0.609E+02 -.446E+02 0.542E+02   -.559E+01 0.271E+01 0.427E+01   -.208E-02 0.497E-02 0.692E-02
   0.255E+02 -.363E+02 -.971E+02   -.318E+02 0.390E+02 0.954E+02   0.640E+01 -.287E+01 0.171E+01   -.332E-02 -.501E-02 0.618E-02
   0.255E+02 0.363E+02 -.971E+02   -.318E+02 -.390E+02 0.954E+02   0.640E+01 0.287E+01 0.171E+01   -.332E-02 0.501E-02 0.618E-02
   -.766E+02 0.360E+02 -.865E+02   0.848E+02 -.369E+02 0.846E+02   -.808E+01 0.100E+01 0.181E+01   0.669E-03 -.454E-02 0.781E-02
   -.766E+02 -.360E+02 -.865E+02   0.848E+02 0.369E+02 0.846E+02   -.808E+01 -.100E+01 0.181E+01   0.669E-03 0.454E-02 0.781E-02
   0.109E+02 0.814E+02 -.107E+03   -.147E+02 -.886E+02 0.107E+03   0.385E+01 0.736E+01 0.210E+00   -.339E-02 -.745E-02 0.980E-02
   0.109E+02 -.814E+02 -.107E+03   -.147E+02 0.886E+02 0.107E+03   0.385E+01 -.736E+01 0.210E+00   -.339E-02 0.745E-02 0.980E-02
   0.155E+02 0.702E+02 -.212E+02   -.170E+02 -.774E+02 0.248E+02   0.146E+01 0.707E+01 -.361E+01   -.163E-02 -.385E-02 0.126E-01
   0.155E+02 -.702E+02 -.212E+02   -.170E+02 0.774E+02 0.248E+02   0.146E+01 -.707E+01 -.361E+01   -.163E-02 0.385E-02 0.126E-01
   -.367E+02 -.487E+02 -.417E+02   0.405E+02 0.538E+02 0.474E+02   -.379E+01 -.505E+01 -.566E+01   -.242E-02 -.506E-02 0.129E-01
   -.367E+02 0.487E+02 -.417E+02   0.405E+02 -.538E+02 0.474E+02   -.379E+01 0.505E+01 -.566E+01   -.242E-02 0.506E-02 0.129E-01
   0.534E+02 -.118E-12 -.153E+01   -.594E+02 -.370E-13 0.705E+01   0.606E+01 0.000E+00 -.555E+01   -.147E-02 -.177E-12 0.109E-01
   -.766E+02 -.489E-12 0.337E+02   0.841E+02 0.104E-13 -.304E+02   -.750E+01 0.000E+00 -.336E+01   -.780E-03 -.212E-12 0.990E-02
   0.142E+02 0.779E-13 -.215E+03   -.157E+02 0.113E-13 0.223E+03   0.159E+01 0.000E+00 -.808E+01   -.157E-01 -.867E-13 -.128E-01
   -.800E+02 -.903E-13 -.120E+03   0.874E+02 0.113E-13 0.119E+03   -.753E+01 0.000E+00 0.958E+00   -.128E-01 -.125E-12 0.578E-02
   0.701E+02 0.122E-12 -.146E+03   -.744E+02 -.568E-13 0.152E+03   0.431E+01 0.000E+00 -.650E+01   0.370E-02 -.167E-13 0.356E-02
   0.154E+02 0.202E-12 -.221E+03   -.182E+02 -.177E-13 0.229E+03   0.298E+01 0.000E+00 -.794E+01   0.161E-03 0.509E-13 -.656E-03
   0.543E+02 0.389E-13 -.215E+03   -.584E+02 -.204E-13 0.222E+03   0.437E+01 0.000E+00 -.711E+01   0.298E-02 -.220E-13 -.835E-03
   -.952E+02 -.513E-13 -.138E+03   0.103E+03 -.296E-13 0.138E+03   -.835E+01 0.000E+00 0.567E+00   -.281E-02 0.429E-13 0.226E-02
   -.342E+02 0.979E+01 0.799E+02   0.396E+02 -.872E+01 -.826E+02   -.540E+01 -.114E+01 0.258E+01   -.704E-02 0.449E-02 0.129E-01
   -.342E+02 -.979E+01 0.799E+02   0.396E+02 0.872E+01 -.826E+02   -.540E+01 0.114E+01 0.258E+01   -.704E-02 -.449E-02 0.129E-01
   0.229E+02 0.636E+02 0.106E+03   -.260E+02 -.696E+02 -.110E+03   0.310E+01 0.590E+01 0.374E+01   -.292E-02 0.268E-02 0.102E-01
   0.229E+02 -.636E+02 0.106E+03   -.260E+02 0.696E+02 -.110E+03   0.310E+01 -.590E+01 0.374E+01   -.292E-02 -.268E-02 0.102E-01
   -.190E+02 0.585E+02 -.202E+03   0.212E+02 -.643E+02 0.207E+03   -.220E+01 0.590E+01 -.556E+01   0.159E-02 -.844E-02 0.193E-02
   -.190E+02 -.585E+02 -.202E+03   0.212E+02 0.643E+02 0.207E+03   -.220E+01 -.590E+01 -.556E+01   0.159E-02 0.844E-02 0.193E-02
   -.647E-01 -.399E+02 -.158E+03   0.147E+01 0.467E+02 0.160E+03   -.142E+01 -.666E+01 -.211E+01   0.259E-02 -.338E-02 0.130E-02
   -.647E-01 0.399E+02 -.158E+03   0.147E+01 -.467E+02 0.160E+03   -.142E+01 0.666E+01 -.211E+01   0.259E-02 0.338E-02 0.130E-02
   0.593E+02 0.491E+02 -.116E+03   -.646E+02 -.542E+02 0.115E+03   0.532E+01 0.532E+01 0.103E+01   0.115E-01 -.760E-02 0.775E-02
   0.593E+02 -.491E+02 -.116E+03   -.646E+02 0.542E+02 0.115E+03   0.532E+01 -.532E+01 0.103E+01   0.115E-01 0.760E-02 0.775E-02
   -.470E+02 0.273E+02 -.199E+03   0.520E+02 -.300E+02 0.205E+03   -.509E+01 0.280E+01 -.576E+01   0.546E-02 -.179E-01 -.171E-02
   -.470E+02 -.273E+02 -.199E+03   0.520E+02 0.300E+02 0.205E+03   -.509E+01 -.280E+01 -.576E+01   0.546E-02 0.179E-01 -.171E-02
   -.234E+02 0.761E+02 0.805E+02   0.264E+02 -.830E+02 -.817E+02   -.308E+01 0.705E+01 0.117E+01   0.475E-02 0.558E-03 0.103E-01
   -.234E+02 -.761E+02 0.805E+02   0.264E+02 0.830E+02 -.817E+02   -.308E+01 -.705E+01 0.117E+01   0.475E-02 -.558E-03 0.103E-01
   0.283E+02 0.391E+01 0.121E+03   -.339E+02 -.403E+01 -.126E+03   0.545E+01 0.936E-01 0.438E+01   0.134E-01 0.550E-02 0.127E-01
   0.283E+02 -.391E+01 0.121E+03   -.339E+02 0.403E+01 -.126E+03   0.545E+01 -.936E-01 0.438E+01   0.134E-01 -.550E-02 0.127E-01
   0.139E+02 0.212E-12 -.438E+02   -.148E+02 -.216E-12 0.493E+02   0.916E+00 0.000E+00 -.524E+01   0.228E-02 0.142E-12 0.131E-01
   0.563E+02 -.921E-13 0.135E+02   -.616E+02 -.946E-13 -.198E+02   0.518E+01 0.000E+00 0.631E+01   0.192E-02 0.799E-13 0.111E-01
 -----------------------------------------------------------------------------------------------
   0.200E+02 -.172E-10 -.233E+03   -.483E-12 -.406E-13 -.604E-12   -.198E+02 0.000E+00 0.228E+03   -.226E+00 0.351E-11 0.498E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.44261      8.02780      1.60708        -0.080257      0.000000     -0.035228
      4.31877      8.02780      5.44320         0.061991      0.000000     -0.005375
      5.29536     13.08972      4.19629         0.101980     -0.056726      0.046073
      5.29536      2.96588      4.19629         0.101980      0.056726      0.046073
      1.31935      0.00000      5.04515        -0.233856      0.000000     -0.273847
      2.29518      0.00000     -0.03634        -0.024548      0.000000     -0.055544
      2.94331      5.58346      1.14946         0.028812      0.034499     -0.012349
      2.94331     10.47214      1.14946         0.028812     -0.034499     -0.012349
      9.49341     11.92374      2.82274         0.100469     -0.019199      0.116638
      9.49341      4.13186      2.82274         0.100469      0.019199      0.116638
      1.27178     11.91594      8.52619        -0.049740     -0.001274      0.055683
      1.27178      4.13966      8.52619        -0.049740      0.001274      0.055683
      7.67466      0.00000      9.02027        -0.356263      0.000000     -0.201702
      3.17175      8.02780      9.11137         0.111992      0.000000     -0.091675
      5.38130     12.71565      7.96285         0.074655     -0.092092      0.152124
      5.38130      3.33995      7.96285         0.074655      0.092092      0.152124
      8.46112     13.32021      7.25436        -0.132465      0.045232      0.347197
      8.46112      2.73539      7.25436        -0.132465     -0.045232      0.347197
      3.49908     10.78978      7.56174        -0.005689     -0.004470      0.043657
      3.49908      5.26582      7.56174        -0.005689      0.004470      0.043657
      9.32739      5.51656      0.54812         0.030956      0.265245      0.305540
      9.32739     10.53904      0.54812         0.030956     -0.265245      0.305540
      4.62490      2.75609      1.02667        -0.266808      0.237265     -0.130097
      4.62490     13.29951      1.02667        -0.266808     -0.237265     -0.130097
      1.09343      8.02780      5.44088         0.039497      0.000000     -0.013246
      8.30246      8.02780      9.95383        -0.115644      0.000000     -0.007729
      3.76510     14.28149      7.03898        -0.305833      0.121811     -0.161456
      3.76510      1.77411      7.03898        -0.305833     -0.121811     -0.161456
      7.07575      0.00000      4.73490        -0.089700      0.000000     -0.310093
     -0.13545      0.00000      2.19413         0.049357      0.000000     -0.105564
      5.48554      6.00028      3.60417         0.034247      0.104516     -0.023336
      5.48554     10.05532      3.60417         0.034247     -0.104516     -0.023336
      3.44431     11.65245      8.81215        -0.040773     -0.014521     -0.020414
      3.44431      4.40315      8.81215        -0.040773      0.014521     -0.020414
      8.96081     12.10185      8.00197        -0.109278     -0.050108     -0.108396
      8.96081      3.95375      8.00197        -0.109278      0.050108     -0.108396
      7.02721     13.10998      6.90993         0.216379      0.114801      0.029948
      7.02721      2.94562      6.90993         0.216379     -0.114801      0.029948
      8.53300     14.45029      8.29670        -0.014669      0.044035     -0.023996
      8.53300      1.60531      8.29670        -0.014669     -0.044035     -0.023996
      3.90697      9.40981      7.96541         0.039336      0.004469     -0.061416
      3.90697      6.64579      7.96541         0.039336     -0.004469     -0.061416
      2.12596     10.82123      7.00141         0.011288      0.036674      0.026660
      2.12596      5.23437      7.00141         0.011288     -0.036674      0.026660
      9.31671     13.66314      6.14597         0.028854      0.009047     -0.175993
      9.31671      2.39246      6.14597         0.028854     -0.009047     -0.175993
      4.53533     11.30537      6.65335        -0.019842      0.084354      0.111209
      4.53533      4.75023      6.65335        -0.019842     -0.084354      0.111209
      1.32293      8.02780      8.43783        -0.118271      0.000000     -0.074200
      8.32071     10.94195      4.34958        -0.039257     -0.014852     -0.040033
      8.32071      5.11365      4.34958        -0.039257      0.014852     -0.040033
      1.44769     13.90587      9.06313        -0.042904     -0.051662     -0.045509
      1.44769      2.14973      9.06313        -0.042904      0.051662     -0.045509
      6.32714     11.00914      9.03559        -0.050128      0.027455      0.011352
      6.32714      5.04646      9.03559        -0.050128     -0.027455      0.011352
      1.58748     11.02973      4.00834        -0.105122     -0.099233     -0.087088
      1.58748      5.02587      4.00834        -0.105122      0.099233     -0.087088
      2.91491      8.02780      2.46670         0.014877      0.000000     -0.059385
      5.03695      4.02080      0.40239        -0.161555     -0.034492      0.037029
      5.03695     12.03480      0.40239        -0.161555      0.034492      0.037029
      9.58663      4.03715      0.76599         0.050676     -0.024751     -0.027748
      9.58663     12.01845      0.76599         0.050676      0.024751     -0.027748
      0.72944      6.09969     -0.34724        -0.021923     -0.080959     -0.021324
      0.72944      9.95591     -0.34724        -0.021923      0.080959     -0.021324
      7.94458      5.78727      0.14662         0.023262      0.004276     -0.209663
      7.94458     10.26833      0.14662         0.023262     -0.004276     -0.209663
      4.04738      1.81749      0.05256        -0.098407     -0.018334      0.098475
      4.04738     14.23811      0.05256        -0.098407      0.018334      0.098475
      5.76500      2.12742      1.75897         0.205673     -0.186949      0.105596
      5.76500     13.92818      1.75897         0.205673      0.186949      0.105596
      9.52419      6.07208      1.99207         0.036227     -0.106757     -0.117518
      9.52419      9.98352      1.99207         0.036227      0.106757     -0.117518
      3.57457      3.07393      2.11920         0.058214     -0.051906      0.034062
      3.57457     12.98167      2.11920         0.058214      0.051906      0.034062
      4.84634      8.02780     10.44368        -0.053333      0.000000      0.023437
      6.15870      0.00000     10.44587         0.034006      0.000000      0.168609
     -0.59994      0.00000     10.50446         0.396580      0.000000      0.447392
      1.26493      2.53174      3.04444         0.057430      0.038074      0.067824
      1.26493     13.52386      3.04444         0.057430     -0.038074      0.067824
      5.63341     13.48843      9.82495        -0.010419      0.025669      0.036823
      5.63341      2.56717      9.82495        -0.010419     -0.025669      0.036823
      0.76734     10.57609      9.99423        -0.094593     -0.122161      0.046490
      0.76734      5.47951      9.99423        -0.094593      0.122161      0.046490
      7.97470      2.71656      2.87504         0.237325     -0.142976      0.118949
      7.97470     13.33904      2.87504         0.237325      0.142976      0.118949
      5.93049      0.00000      8.04102         0.106314      0.000000     -0.174767
      1.19417      8.02780      7.41752         0.071089      0.000000     -0.052460
      0.41863      8.02780      8.85581         0.122642      0.000000     -0.101665
      7.36153     10.82151      4.08110         0.101710     -0.103777      0.036879
      7.36153      5.23409      4.08110         0.101710      0.103777      0.036879
      8.67309     10.03774      4.23157         0.026377     -0.005155      0.088216
      8.67309      6.01786      4.23157         0.026377      0.005155      0.088216
      2.16831     14.27364      8.47984         0.014488     -0.053286      0.003393
      2.16831      1.78196      8.47984         0.014488      0.053286      0.003393
      0.56764     14.31469      8.79850         0.106681     -0.121528     -0.044498
      0.56764      1.74091      8.79850         0.106681      0.121528     -0.044498
      7.26984     10.86613      8.82053         0.083134      0.083895     -0.144070
      7.26984      5.18947      8.82053         0.083134     -0.083895     -0.144070
      5.89423     10.13420      9.00338         0.041418      0.102941     -0.089655
      5.89423      5.92140      9.00338         0.041418     -0.102941     -0.089655
      1.41592     10.17860      4.46934        -0.009989     -0.063975     -0.048926
      1.41592      5.87700      4.46934        -0.009989      0.063975     -0.048926
      2.01758     11.59152      4.67136        -0.023908      0.088358      0.045567
      2.01758      4.46408      4.67136        -0.023908     -0.088358      0.045567
      2.22355      8.02780      3.15752         0.003466      0.000000     -0.034896
      3.78613      8.02780      2.90678         0.006050      0.000000     -0.082379
      4.67424      8.02780     11.40626         0.066167      0.000000     -0.011664
      5.83815      8.02780     10.33118        -0.119898      0.000000     -0.070836
      5.37132      0.00000      8.85892        -0.008924      0.000000     -0.195228
     -0.91173      0.00000     11.42524         0.198999      0.000000     -0.051322
      5.65947      0.00000     11.27387         0.237633      0.000000      0.184814
      0.37549      0.00000     10.46344        -0.204108      0.000000      0.210511
      2.17817      2.71380      2.59453        -0.055452     -0.034161     -0.033902
      2.17817     13.34180      2.59453        -0.055452      0.034161     -0.033902
      0.87344      1.76637      2.55292         0.061773     -0.006469      0.082970
      0.87344     14.28923      2.55292         0.061773      0.006469      0.082970
      5.89900     12.82502     10.48590         0.030346      0.136647     -0.102536
      5.89900      3.23058     10.48590         0.030346     -0.136647     -0.102536
      5.84711     14.41808     10.13981         0.011793      0.077772      0.020763
      5.84711      1.63752     10.13981         0.011793     -0.077772      0.020763
      0.07904      9.86404      9.86585         0.068252      0.184601      0.111037
      0.07904      6.19156      9.86585         0.068252     -0.184601      0.111037
      1.37329     10.22423     10.67686        -0.037156      0.083680     -0.061690
      1.37329      5.83137     10.67686        -0.037156     -0.083680     -0.061690
      8.36547      1.82142      2.72000        -0.081875      0.112945      0.044902
      8.36547     14.23418      2.72000        -0.081875     -0.112945      0.044902
      7.18385      2.69243      2.24613        -0.155863      0.009634     -0.163504
      7.18385     13.36317      2.24613        -0.155863     -0.009634     -0.163504
      6.84927      0.00000      5.98677         0.060684      0.000000      0.313852
      5.30960      0.00000      7.28098        -0.072756      0.000000      0.120316
 -----------------------------------------------------------------------------------
    total drift:                               -0.002334     -0.000000     -0.026776


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.5972498818 eV

  energy  without entropy=     -669.5548851427  energy(sigma->0) =     -669.57606751
 
 d Force = 0.5688377E-01[ 0.482E-01, 0.655E-01]  d Energy = 0.5668596E-01 0.198E-03
 d Force = 0.1976493E+02[ 0.199E+02, 0.196E+02]  d Ewald  = 0.1976501E+02-0.815E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.056686  1 .order   -0.056884   -0.065547   -0.048221
  (g-gl).g = 0.343E+00      g.g   = 0.329E+00  gl.gl    = 0.234E+00
 g(Force)  = 0.329E+00   g(Stress)= 0.000E+00 ortho     =-0.332E-02
 gamma     =   1.46323
 trial     =   0.20206
 opt step  =   0.76441  (harmonic =   0.76441) maximal distance =0.07736201
 next E    =  -669.664551   (d E  =  -0.12399)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1526273E+00  (-0.9863732E+01)
 number of electron     559.9999891 magnetization 
 augmentation part       34.6694621 magnetization 

  free energy =  -0.661234037961E+03  energy without entropy=  -0.661196626913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3435150E+00  (-0.4031932E+00)
 number of electron     559.9999887 magnetization 
 augmentation part       34.4938987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3818
  0.3818

  free energy =  -0.661577552976E+03  energy without entropy=  -0.661526818098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6082170E-01  (-0.3225561E+00)
 number of electron     559.9999890 magnetization 
 augmentation part       34.7660781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5014
  0.7497  0.2532

  free energy =  -0.661516731274E+03  energy without entropy=  -0.661504058199E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4159646E-01  (-0.1262629E+00)
 number of electron     559.9999896 magnetization 
 augmentation part       34.4992435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4155
  0.8400  0.2032  0.2032

  free energy =  -0.661558327730E+03  energy without entropy=  -0.661504308996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.9559296E-01  (-0.4375287E-01)
 number of electron     559.9999891 magnetization 
 augmentation part       34.7017577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7572
  1.6655  0.9472  0.2750  0.1410

  free energy =  -0.661462734770E+03  energy without entropy=  -0.661436861201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.7369739E-02  (-0.4930982E-01)
 number of electron     559.9999888 magnetization 
 augmentation part       34.5411859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  1.9780  1.0359  0.5082  0.3192  0.1388

  free energy =  -0.661470104509E+03  energy without entropy=  -0.661429565813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2118851E-01  (-0.5430412E-01)
 number of electron     559.9999892 magnetization 
 augmentation part       34.6349361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8373
  2.2745  0.9708  0.8834  0.4150  0.3409  0.1389

  free energy =  -0.661448915995E+03  energy without entropy=  -0.661407031115E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.4163006E-02  (-0.2407614E-02)
 number of electron     559.9999891 magnetization 
 augmentation part       34.6432727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9029
  2.3936  1.1184  1.1184  0.7786  0.4359  0.3363  0.1389

  free energy =  -0.661444752990E+03  energy without entropy=  -0.661404700240E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.2528222E-03  (-0.3066956E-03)
 number of electron     559.9999891 magnetization 
 augmentation part       34.6432727 magnetization 

  free energy =  -0.661444500168E+03  energy without entropy=  -0.661401228779E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3873       2 -39.1276       3 -38.4233       4 -38.4233       5 -39.8894
       6 -37.8848       7 -37.2119       8 -37.2119       9 -41.6570      10 -41.6570
      11 -44.7148      12 -44.7148      13 -44.4665      14 -45.0009      15 -44.3737
      16 -44.3737      17 -99.6267      18 -99.6267      19-100.0825      20-100.0825
      21 -95.9877      22 -95.9877      23 -96.0647      24 -96.0647      25 -96.9168
      26 -98.2793      27 -98.1062      28 -98.1062      29 -99.0475      30 -96.4437
      31 -95.8383      32 -95.8383      33 -79.6330      34 -79.6330      35 -79.3715
      36 -79.3715      37 -79.4680      38 -79.4680      39 -79.4740      40 -79.4740
      41 -79.9841      42 -79.9841      43 -79.6837      44 -79.6837      45 -78.6210
      46 -78.6210      47 -79.5012      48 -79.5012      49 -79.8700      50 -78.0115
      51 -78.0115      52 -80.2950      53 -80.2950      54 -80.4890      55 -80.4890
      56 -78.4245      57 -78.4245      58 -77.8240      59 -75.4814      60 -75.4814
      61 -75.8314      62 -75.8314      63 -75.6024      64 -75.6024      65 -75.5561
      66 -75.5561      67 -75.6750      68 -75.6750      69 -75.8665      70 -75.8665
      71 -75.7956      72 -75.7956      73 -75.9712      74 -75.9712      75 -81.3604
      76 -79.1045      77 -81.5791      78 -77.5607      79 -77.5607      80 -80.3814
      81 -80.3814      82 -81.0064      83 -81.0064      84 -77.4016      85 -77.4016
      86 -80.2554      87 -42.3776      88 -43.2173      89 -41.1728      90 -41.1728
      91 -41.9452      92 -41.9452      93 -43.5606      94 -43.5606      95 -43.4610
      96 -43.4610      97 -43.9685      98 -43.9685      99 -44.2575     100 -44.2575
     101 -41.9574     102 -41.9574     103 -42.4106     104 -42.4106     105 -41.6587
     106 -41.8494     107 -45.0147     108 -44.4799     109 -43.8475     110 -45.3154
     111 -43.7777     112 -45.3367     113 -40.1065     114 -40.1065     115 -41.3229
     116 -41.3229     117 -44.3013     118 -44.3013     119 -43.3876     120 -43.3876
     121 -44.1350     122 -44.1350     123 -44.7672     124 -44.7672     125 -41.1069
     126 -41.1069     127 -40.2435     128 -40.2435     129 -42.8015     130 -43.7249
 
 
 
 E-fermi :  -1.8881     XC(G=0):  -4.2128     alpha+bet : -3.1975

 Fermi energy:        -1.8881481643

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5730      2.00000
      2     -31.8591      2.00000
      3     -31.1542      2.00000
      4     -31.1542      2.00000
      5     -30.6050      2.00000
      6     -30.1013      2.00000
      7     -29.9388      2.00000
      8     -29.9376      2.00000
      9     -28.6105      2.00000
     10     -28.6020      2.00000
     11     -27.9146      2.00000
     12     -27.9100      2.00000
     13     -26.1801      2.00000
     14     -25.8374      2.00000
     15     -25.5633      2.00000
     16     -25.5543      2.00000
     17     -25.2023      2.00000
     18     -25.1609      2.00000
     19     -25.0915      2.00000
     20     -24.8934      2.00000
     21     -24.8714      2.00000
     22     -24.8654      2.00000
     23     -24.8610      2.00000
     24     -24.6427      2.00000
     25     -24.5988      2.00000
     26     -24.4352      2.00000
     27     -24.4253      2.00000
     28     -24.4250      2.00000
     29     -24.3782      2.00000
     30     -24.3488      2.00000
     31     -24.3484      2.00000
     32     -24.2609      2.00000
     33     -24.0596      2.00000
     34     -24.0584      2.00000
     35     -24.0038      2.00000
     36     -24.0009      2.00000
     37     -23.7223      2.00000
     38     -23.7047      2.00000
     39     -23.5422      2.00000
     40     -23.5294      2.00000
     41     -23.1197      2.00000
     42     -23.1181      2.00000
     43     -23.0217      2.00000
     44     -22.6829      2.00000
     45     -22.6826      2.00000
     46     -22.5189      2.00000
     47     -22.1887      2.00000
     48     -22.1796      2.00000
     49     -22.0146      2.00000
     50     -22.0127      2.00000
     51     -20.3744      2.00000
     52     -20.3717      2.00000
     53     -20.3581      2.00000
     54     -20.3569      2.00000
     55     -20.2597      2.00000
     56     -20.2575      2.00000
     57     -20.2359      2.00000
     58     -20.2345      2.00000
     59     -20.1122      2.00000
     60     -20.1116      2.00000
     61     -19.8793      2.00000
     62     -19.8739      2.00000
     63     -19.2063      2.00000
     64     -17.8102      2.00000
     65     -17.7443      2.00000
     66     -17.6805      2.00000
     67     -16.4624      2.00000
     68     -16.2283      2.00000
     69     -16.0832      2.00000
     70     -16.0031      2.00000
     71     -15.8627      2.00000
     72     -15.6981      2.00000
     73     -15.6468      2.00000
     74     -15.4099      2.00000
     75     -15.1316      2.00000
     76     -15.1310      2.00000
     77     -14.7056      2.00000
     78     -14.7013      2.00000
     79     -14.6495      2.00000
     80     -14.6457      2.00000
     81     -14.5926      2.00000
     82     -14.5911      2.00000
     83     -14.4355      2.00000
     84     -14.2859      2.00000
     85     -14.1940      2.00000
     86     -14.0907      2.00000
     87     -14.0691      2.00000
     88     -14.0500      2.00000
     89     -14.0334      2.00000
     90     -13.9185      2.00000
     91     -13.7027      2.00000
     92     -13.6506      2.00000
     93     -13.6024      2.00000
     94     -13.5363      2.00000
     95     -13.5264      2.00000
     96     -13.5200      2.00000
     97     -13.4595      2.00000
     98     -13.4531      2.00000
     99     -13.4428      2.00000
    100     -13.3764      2.00000
    101     -13.3737      2.00000
    102     -13.3621      2.00000
    103     -13.3386      2.00000
    104     -13.3360      2.00000
    105     -13.0313      2.00000
    106     -13.0313      2.00000
    107     -12.8292      2.00000
    108     -12.8097      2.00000
    109     -12.7937      2.00000
    110     -12.2470      2.00000
    111     -12.0338      2.00000
    112     -11.9431      2.00000
    113     -11.6932      2.00000
    114     -11.6449      2.00000
    115     -11.5828      2.00000
    116     -11.4869      2.00000
    117     -11.4797      2.00000
    118     -11.4711      2.00000
    119     -11.2934      2.00000
    120     -11.2684      2.00000
    121     -11.1295      2.00000
    122     -11.0591      2.00000
    123     -10.8780      2.00000
    124     -10.8621      2.00000
    125     -10.8455      2.00000
    126     -10.8098      2.00000
    127     -10.6080      2.00000
    128     -10.5938      2.00000
    129     -10.4912      2.00000
    130     -10.4849      2.00000
    131     -10.4627      2.00000
    132     -10.4216      2.00000
    133     -10.2913      2.00000
    134     -10.2892      2.00000
    135     -10.2442      2.00000
    136     -10.2382      2.00000
    137     -10.1421      2.00000
    138      -9.9718      2.00000
    139      -9.8648      2.00000
    140      -9.8455      2.00000
    141      -9.8149      2.00000
    142      -9.7748      2.00000
    143      -9.6365      2.00000
    144      -9.6128      2.00000
    145      -9.6040      2.00000
    146      -9.5764      2.00000
    147      -9.4704      2.00000
    148      -9.4391      2.00000
    149      -9.2896      2.00000
    150      -9.0835      2.00000
    151      -9.0813      2.00000
    152      -8.7319      2.00000
    153      -8.6843      2.00000
    154      -8.5439      2.00000
    155      -8.5293      2.00000
    156      -8.4307      2.00000
    157      -8.3920      2.00000
    158      -8.3774      2.00000
    159      -8.2959      2.00000
    160      -8.2659      2.00000
    161      -8.1442      2.00000
    162      -8.1286      2.00000
    163      -8.0551      2.00000
    164      -8.0518      2.00000
    165      -7.9808      2.00000
    166      -7.9699      2.00000
    167      -7.9329      2.00000
    168      -7.9163      2.00000
    169      -7.8716      2.00000
    170      -7.8220      2.00000
    171      -7.7755      2.00000
    172      -7.7504      2.00000
    173      -7.7365      2.00000
    174      -7.7130      2.00000
    175      -7.7123      2.00000
    176      -7.6728      2.00000
    177      -7.6263      2.00000
    178      -7.5187      2.00000
    179      -7.5100      2.00000
    180      -7.4772      2.00000
    181      -7.4658      2.00000
    182      -7.3698      2.00000
    183      -7.3510      2.00000
    184      -7.2873      2.00000
    185      -7.2553      2.00000
    186      -7.2365      2.00000
    187      -7.2190      2.00000
    188      -7.2114      2.00000
    189      -7.1984      2.00000
    190      -7.1641      2.00000
    191      -7.1493      2.00000
    192      -7.1110      2.00000
    193      -7.1107      2.00000
    194      -7.0864      2.00000
    195      -7.0385      2.00000
    196      -7.0271      2.00000
    197      -6.8006      2.00000
    198      -6.7585      2.00000
    199      -6.6938      2.00000
    200      -6.6680      2.00000
    201      -6.6246      2.00000
    202      -6.6227      2.00000
    203      -6.5507      2.00000
    204      -6.5155      2.00000
    205      -6.5110      2.00000
    206      -6.3765      2.00000
    207      -6.3665      2.00000
    208      -6.3215      2.00000
    209      -6.2472      2.00000
    210      -6.2423      2.00000
    211      -6.2278      2.00000
    212      -6.1566      2.00000
    213      -6.1158      2.00000
    214      -6.0485      2.00000
    215      -6.0229      2.00000
    216      -5.9934      2.00000
    217      -5.9755      2.00000
    218      -5.9058      2.00000
    219      -5.8707      2.00000
    220      -5.8018      2.00000
    221      -5.7197      2.00000
    222      -5.7179      2.00000
    223      -5.5683      2.00000
    224      -5.5665      2.00000
    225      -5.4920      2.00000
    226      -5.4756      2.00000
    227      -5.4026      2.00000
    228      -5.3413      2.00000
    229      -5.2815      2.00000
    230      -5.2557      2.00000
    231      -5.1829      2.00000
    232      -5.1297      2.00000
    233      -5.0981      2.00000
    234      -4.8338      2.00000
    235      -4.7916      2.00000
    236      -4.7445      2.00000
    237      -4.7263      2.00000
    238      -4.6574      2.00000
    239      -4.6414      2.00000
    240      -4.5754      2.00000
    241      -4.5262      2.00000
    242      -4.4382      2.00000
    243      -4.4234      2.00000
    244      -4.3857      2.00000
    245      -4.3490      2.00000
    246      -4.2142      2.00000
    247      -4.2065      2.00000
    248      -4.1814      2.00000
    249      -4.1567      2.00000
    250      -4.1147      2.00000
    251      -4.0884      2.00000
    252      -4.0716      2.00000
    253      -3.9985      2.00000
    254      -3.9803      2.00000
    255      -3.9601      2.00000
    256      -3.9166      2.00000
    257      -3.8849      2.00000
    258      -3.8580      2.00000
    259      -3.8224      2.00000
    260      -3.8222      2.00000
    261      -3.7869      2.00000
    262      -3.7009      2.00000
    263      -3.6608      2.00000
    264      -3.6101      2.00000
    265      -3.6026      2.00000
    266      -3.5252      2.00000
    267      -3.4910      2.00000
    268      -3.3982      2.00000
    269      -2.3898      2.00000
    270      -2.3292      2.00000
    271      -2.3226      2.00000
    272      -2.2901      2.00000
    273      -2.1666      2.00000
    274      -2.1453      2.00000
    275      -2.0346      1.99997
    276      -2.0234      1.99987
    277      -2.0080      1.99930
    278      -1.9704      1.97997
    279      -1.9490      1.91495
    280      -1.9122      1.50319
    281      -1.8935      1.12021
    282      -0.8929      0.00000
    283      -0.2255      0.00000
    284       0.1036      0.00000
    285       0.3174      0.00000
    286       0.5344      0.00000
    287       0.6566      0.00000
    288       0.7327      0.00000
    289       0.8131      0.00000
    290       1.2163      0.00000
    291       1.2215      0.00000
    292       1.4664      0.00000
    293       1.5185      0.00000
    294       1.5474      0.00000
    295       1.7256      0.00000
    296       1.8997      0.00000
    297       1.9497      0.00000
    298       1.9674      0.00000
    299       2.0120      0.00000
    300       2.1249      0.00000
    301       2.2618      0.00000
    302       2.3223      0.00000
    303       2.3534      0.00000
    304       2.3561      0.00000
    305       2.5169      0.00000
    306       2.5469      0.00000
    307       2.5562      0.00000
    308       2.5684      0.00000
    309       2.6523      0.00000
    310       2.6783      0.00000
    311       2.7428      0.00000
    312       2.8095      0.00000
    313       2.8501      0.00000
    314       2.8784      0.00000
    315       2.8934      0.00000
    316       3.0430      0.00000
    317       3.0588      0.00000
    318       3.0900      0.00000
    319       3.1411      0.00000
    320       3.1464      0.00000
    321       3.1637      0.00000
    322       3.1715      0.00000
    323       3.2600      0.00000
    324       3.2934      0.00000
    325       3.3200      0.00000
    326       3.3535      0.00000
    327       3.3682      0.00000
    328       3.4445      0.00000
    329       3.4880      0.00000
    330       3.5114      0.00000
    331       3.5578      0.00000
    332       3.6015      0.00000
    333       3.6149      0.00000
    334       3.6658      0.00000
    335       3.6875      0.00000
    336       3.7327      0.00000
    337       3.7421      0.00000
    338       3.8021      0.00000
    339       3.8029      0.00000
    340       3.8264      0.00000
    341       3.8999      0.00000
    342       3.9050      0.00000
    343       3.9509      0.00000
    344       3.9687      0.00000
    345       3.9797      0.00000
    346       4.0285      0.00000
    347       4.0632      0.00000
    348       4.0895      0.00000
    349       4.1101      0.00000
    350       4.1371      0.00000
    351       4.1881      0.00000
    352       4.2268      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5730      2.00000
      2     -31.8591      2.00000
      3     -31.1542      2.00000
      4     -31.1542      2.00000
      5     -30.6050      2.00000
      6     -30.1013      2.00000
      7     -29.9388      2.00000
      8     -29.9376      2.00000
      9     -28.6105      2.00000
     10     -28.6020      2.00000
     11     -27.9147      2.00000
     12     -27.9101      2.00000
     13     -26.1801      2.00000
     14     -25.8374      2.00000
     15     -25.5633      2.00000
     16     -25.5544      2.00000
     17     -25.2023      2.00000
     18     -25.1609      2.00000
     19     -25.0914      2.00000
     20     -24.8926      2.00000
     21     -24.8714      2.00000
     22     -24.8663      2.00000
     23     -24.8612      2.00000
     24     -24.6424      2.00000
     25     -24.5984      2.00000
     26     -24.4347      2.00000
     27     -24.4252      2.00000
     28     -24.4249      2.00000
     29     -24.3777      2.00000
     30     -24.3487      2.00000
     31     -24.3484      2.00000
     32     -24.2608      2.00000
     33     -24.0612      2.00000
     34     -24.0601      2.00000
     35     -24.0028      2.00000
     36     -23.9999      2.00000
     37     -23.7222      2.00000
     38     -23.7047      2.00000
     39     -23.5422      2.00000
     40     -23.5295      2.00000
     41     -23.1197      2.00000
     42     -23.1182      2.00000
     43     -23.0218      2.00000
     44     -22.6829      2.00000
     45     -22.6826      2.00000
     46     -22.5189      2.00000
     47     -22.2076      2.00000
     48     -22.1986      2.00000
     49     -21.9930      2.00000
     50     -21.9911      2.00000
     51     -20.3738      2.00000
     52     -20.3710      2.00000
     53     -20.3570      2.00000
     54     -20.3561      2.00000
     55     -20.2577      2.00000
     56     -20.2551      2.00000
     57     -20.2392      2.00000
     58     -20.2373      2.00000
     59     -20.1168      2.00000
     60     -20.1160      2.00000
     61     -19.8794      2.00000
     62     -19.8740      2.00000
     63     -19.2063      2.00000
     64     -17.8109      2.00000
     65     -17.7441      2.00000
     66     -17.6809      2.00000
     67     -16.4622      2.00000
     68     -16.2280      2.00000
     69     -16.0831      2.00000
     70     -16.0033      2.00000
     71     -15.8625      2.00000
     72     -15.6985      2.00000
     73     -15.6467      2.00000
     74     -15.4103      2.00000
     75     -15.1309      2.00000
     76     -15.1305      2.00000
     77     -14.7051      2.00000
     78     -14.7012      2.00000
     79     -14.6475      2.00000
     80     -14.6441      2.00000
     81     -14.5927      2.00000
     82     -14.5911      2.00000
     83     -14.4355      2.00000
     84     -14.2768      2.00000
     85     -14.1940      2.00000
     86     -14.0906      2.00000
     87     -14.0696      2.00000
     88     -14.0565      2.00000
     89     -13.9855      2.00000
     90     -13.9603      2.00000
     91     -13.7094      2.00000
     92     -13.6513      2.00000
     93     -13.6027      2.00000
     94     -13.5350      2.00000
     95     -13.5259      2.00000
     96     -13.5201      2.00000
     97     -13.4606      2.00000
     98     -13.4500      2.00000
     99     -13.4426      2.00000
    100     -13.3763      2.00000
    101     -13.3739      2.00000
    102     -13.3645      2.00000
    103     -13.3365      2.00000
    104     -13.3362      2.00000
    105     -13.0142      2.00000
    106     -13.0109      2.00000
    107     -12.8639      2.00000
    108     -12.8404      2.00000
    109     -12.7818      2.00000
    110     -12.2493      2.00000
    111     -12.0122      2.00000
    112     -11.9760      2.00000
    113     -11.6934      2.00000
    114     -11.6446      2.00000
    115     -11.6423      2.00000
    116     -11.5749      2.00000
    117     -11.4362      2.00000
    118     -11.4062      2.00000
    119     -11.2614      2.00000
    120     -11.2254      2.00000
    121     -11.0804      2.00000
    122     -11.0337      2.00000
    123     -10.8822      2.00000
    124     -10.8502      2.00000
    125     -10.7288      2.00000
    126     -10.7076      2.00000
    127     -10.6371      2.00000
    128     -10.6138      2.00000
    129     -10.4835      2.00000
    130     -10.4728      2.00000
    131     -10.4577      2.00000
    132     -10.4275      2.00000
    133     -10.2889      2.00000
    134     -10.2860      2.00000
    135     -10.2749      2.00000
    136     -10.2520      2.00000
    137     -10.2380      2.00000
    138     -10.1414      2.00000
    139     -10.1291      2.00000
    140      -9.9597      2.00000
    141      -9.8670      2.00000
    142      -9.8450      2.00000
    143      -9.6461      2.00000
    144      -9.6339      2.00000
    145      -9.6016      2.00000
    146      -9.5367      2.00000
    147      -9.4341      2.00000
    148      -9.0964      2.00000
    149      -9.0688      2.00000
    150      -9.0381      2.00000
    151      -9.0303      2.00000
    152      -8.7675      2.00000
    153      -8.7365      2.00000
    154      -8.4796      2.00000
    155      -8.4396      2.00000
    156      -8.4057      2.00000
    157      -8.3881      2.00000
    158      -8.3834      2.00000
    159      -8.3418      2.00000
    160      -8.3280      2.00000
    161      -8.2111      2.00000
    162      -8.1778      2.00000
    163      -8.1628      2.00000
    164      -8.0835      2.00000
    165      -8.0456      2.00000
    166      -8.0156      2.00000
    167      -7.8946      2.00000
    168      -7.8518      2.00000
    169      -7.8308      2.00000
    170      -7.8048      2.00000
    171      -7.7450      2.00000
    172      -7.7110      2.00000
    173      -7.6906      2.00000
    174      -7.6599      2.00000
    175      -7.6456      2.00000
    176      -7.6375      2.00000
    177      -7.6216      2.00000
    178      -7.5980      2.00000
    179      -7.5890      2.00000
    180      -7.5368      2.00000
    181      -7.4634      2.00000
    182      -7.3525      2.00000
    183      -7.3485      2.00000
    184      -7.2676      2.00000
    185      -7.2551      2.00000
    186      -7.2503      2.00000
    187      -7.2277      2.00000
    188      -7.2150      2.00000
    189      -7.1942      2.00000
    190      -7.1656      2.00000
    191      -7.1477      2.00000
    192      -7.1272      2.00000
    193      -7.1173      2.00000
    194      -7.0871      2.00000
    195      -7.0425      2.00000
    196      -7.0309      2.00000
    197      -6.7878      2.00000
    198      -6.7597      2.00000
    199      -6.6934      2.00000
    200      -6.6545      2.00000
    201      -6.6264      2.00000
    202      -6.6241      2.00000
    203      -6.5494      2.00000
    204      -6.5100      2.00000
    205      -6.5097      2.00000
    206      -6.3718      2.00000
    207      -6.3693      2.00000
    208      -6.3549      2.00000
    209      -6.2695      2.00000
    210      -6.2647      2.00000
    211      -6.2098      2.00000
    212      -6.1500      2.00000
    213      -6.1121      2.00000
    214      -6.0572      2.00000
    215      -6.0190      2.00000
    216      -5.9926      2.00000
    217      -5.9801      2.00000
    218      -5.8845      2.00000
    219      -5.8669      2.00000
    220      -5.8024      2.00000
    221      -5.7152      2.00000
    222      -5.7092      2.00000
    223      -5.5830      2.00000
    224      -5.5706      2.00000
    225      -5.4731      2.00000
    226      -5.4689      2.00000
    227      -5.3980      2.00000
    228      -5.3314      2.00000
    229      -5.2648      2.00000
    230      -5.2434      2.00000
    231      -5.1865      2.00000
    232      -5.1192      2.00000
    233      -5.0876      2.00000
    234      -4.8416      2.00000
    235      -4.8205      2.00000
    236      -4.8024      2.00000
    237      -4.7594      2.00000
    238      -4.6850      2.00000
    239      -4.6486      2.00000
    240      -4.5755      2.00000
    241      -4.5173      2.00000
    242      -4.4122      2.00000
    243      -4.4111      2.00000
    244      -4.3609      2.00000
    245      -4.3237      2.00000
    246      -4.2100      2.00000
    247      -4.1929      2.00000
    248      -4.1895      2.00000
    249      -4.1655      2.00000
    250      -4.1300      2.00000
    251      -4.0899      2.00000
    252      -4.0658      2.00000
    253      -4.0012      2.00000
    254      -3.9784      2.00000
    255      -3.9492      2.00000
    256      -3.9254      2.00000
    257      -3.8807      2.00000
    258      -3.8676      2.00000
    259      -3.8529      2.00000
    260      -3.8441      2.00000
    261      -3.7899      2.00000
    262      -3.7225      2.00000
    263      -3.6658      2.00000
    264      -3.6215      2.00000
    265      -3.6086      2.00000
    266      -3.5214      2.00000
    267      -3.4904      2.00000
    268      -3.4043      2.00000
    269      -2.3901      2.00000
    270      -2.3282      2.00000
    271      -2.3208      2.00000
    272      -2.2904      2.00000
    273      -2.1442      2.00000
    274      -2.1256      2.00000
    275      -2.0404      1.99998
    276      -2.0265      1.99991
    277      -2.0152      1.99967
    278      -1.9742      1.98512
    279      -1.9512      1.92560
    280      -1.9162      1.57225
    281      -1.7193      0.00000
    282      -0.7127      0.00000
    283      -0.3114      0.00000
    284      -0.1177      0.00000
    285      -0.0678      0.00000
    286       0.3950      0.00000
    287       0.7947      0.00000
    288       0.9095      0.00000
    289       1.1134      0.00000
    290       1.2114      0.00000
    291       1.3142      0.00000
    292       1.4749      0.00000
    293       1.4938      0.00000
    294       1.5463      0.00000
    295       1.7658      0.00000
    296       1.7889      0.00000
    297       1.9808      0.00000
    298       2.0480      0.00000
    299       2.0763      0.00000
    300       2.1985      0.00000
    301       2.2681      0.00000
    302       2.2996      0.00000
    303       2.3388      0.00000
    304       2.4412      0.00000
    305       2.5064      0.00000
    306       2.5577      0.00000
    307       2.6029      0.00000
    308       2.6419      0.00000
    309       2.6869      0.00000
    310       2.7450      0.00000
    311       2.7760      0.00000
    312       2.8396      0.00000
    313       2.9048      0.00000
    314       2.9128      0.00000
    315       2.9137      0.00000
    316       2.9890      0.00000
    317       3.0113      0.00000
    318       3.0335      0.00000
    319       3.0812      0.00000
    320       3.1037      0.00000
    321       3.1256      0.00000
    322       3.1654      0.00000
    323       3.1897      0.00000
    324       3.2694      0.00000
    325       3.3164      0.00000
    326       3.3868      0.00000
    327       3.4100      0.00000
    328       3.4144      0.00000
    329       3.4519      0.00000
    330       3.4954      0.00000
    331       3.5496      0.00000
    332       3.5937      0.00000
    333       3.6032      0.00000
    334       3.6203      0.00000
    335       3.6750      0.00000
    336       3.7031      0.00000
    337       3.7101      0.00000
    338       3.7690      0.00000
    339       3.7973      0.00000
    340       3.8349      0.00000
    341       3.8557      0.00000
    342       3.8928      0.00000
    343       3.9044      0.00000
    344       3.9428      0.00000
    345       3.9444      0.00000
    346       3.9857      0.00000
    347       3.9988      0.00000
    348       4.0291      0.00000
    349       4.0557      0.00000
    350       4.0641      0.00000
    351       4.1287      0.00000
    352       4.2039      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.304   0.000  -0.003   0.003   0.000  -0.003   0.002
 -0.304  -1.859   0.000  -0.004   0.004   0.000  -0.004   0.004
  0.000   0.000 -17.275   0.000   0.000 -17.010   0.000   0.000
 -0.003  -0.004   0.000 -17.291  -0.004   0.000 -17.026  -0.003
  0.003   0.004   0.000  -0.004 -17.290   0.000  -0.003 -17.025
  0.000   0.000 -17.010   0.000   0.000 -16.742   0.000   0.000
 -0.003  -0.004   0.000 -17.026  -0.003   0.000 -16.757  -0.003
  0.002   0.004   0.000  -0.003 -17.025   0.000  -0.003 -16.756
  0.000   0.000   0.003   0.000  -0.000   0.003   0.000  -0.000
  0.000   0.000  -0.004  -0.000   0.000  -0.004  -0.000   0.000
 -0.004  -0.001  -0.000  -0.005  -0.002  -0.000  -0.005  -0.002
 -0.003  -0.001   0.000   0.003  -0.003   0.000   0.003  -0.003
 -0.006  -0.001  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.066   0.067   0.000   0.067  -0.068   0.000   0.000   0.003   0.002   0.004
 -0.006   0.202   0.000   0.123  -0.208   0.000  -0.087   0.166   0.000   0.000  -0.009  -0.009  -0.014
  0.000   0.000   3.898   0.000   0.000  -1.785   0.000   0.000  -0.068   0.072   0.000   0.000   0.000
 -0.066   0.123   0.000   2.719  -0.294   0.000  -0.794   0.252   0.000   0.000   0.019  -0.018  -0.046
  0.067  -0.208   0.000  -0.294   2.731   0.000   0.252  -0.797   0.000   0.000   0.034  -0.016  -0.009
  0.000   0.000  -1.785   0.000   0.000   1.686   0.000   0.000   0.055  -0.057   0.000   0.000   0.000
  0.067  -0.087   0.000  -0.794   0.252   0.000   0.878  -0.211   0.000   0.000  -0.008   0.011   0.040
 -0.068   0.166   0.000   0.252  -0.797   0.000  -0.211   0.871   0.000   0.000  -0.026   0.019   0.001
  0.000   0.000  -0.068   0.000   0.000   0.055   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.072   0.000   0.000  -0.057   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.009   0.000   0.019   0.034   0.000  -0.008  -0.026   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.009   0.000  -0.018  -0.016   0.000   0.011   0.019   0.000   0.000  -0.001   0.002   0.001
  0.004  -0.014   0.000  -0.046  -0.009   0.000   0.040   0.001   0.000   0.000   0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196617
  Edisp (eV):   -8.21333

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89253.00713 88252.30640-99903.59298     0.00000     0.00000   291.35595
  Hartree 98373.87078 98014.68477-86444.64985    -0.00000    -0.00000   221.06855
  E(xc)   -2500.89464 -2504.30609 -2505.78778     0.00000    -0.00000     0.21435
  Local  ************************178614.12344     0.00000     0.00000  -494.86683
  n-local  -660.12786  -678.35656  -683.34868     0.00000     0.00000    -1.59472
  augment   149.74189   159.48912   162.39978     0.00000     0.00000    -1.90883
  Kinetic 10095.65660 10282.01666 10293.87932     0.00001    -0.00001   -10.00620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.44200    -8.76519    -7.04710     0.00000     0.00000     0.11502
  -------------------------------------------------------------------------------------
  Total     -12.46629     1.06113    -5.37592     0.00000     0.00000     4.37730
  in kB      -5.42088     0.46143    -2.33768     0.00000     0.00000     1.90344
  external pressure =       -2.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E+03 -.450E-11 0.733E+03   -.193E+03 -.734E-12 -.735E+03   -.174E+01 0.000E+00 0.159E+01   0.226E-01 0.243E-11 -.102E+00
   -.147E+03 0.442E-11 -.218E+02   0.148E+03 -.578E-12 0.195E+02   -.897E+00 0.000E+00 0.235E+01   0.407E-02 0.116E-11 -.212E+00
   0.320E+02 -.598E+02 0.118E+03   -.320E+02 0.589E+02 -.122E+03   0.806E-02 0.875E+00 0.420E+01   0.310E-01 0.490E-03 -.187E+00
   0.320E+02 0.598E+02 0.118E+03   -.320E+02 -.589E+02 -.122E+03   0.806E-02 -.875E+00 0.420E+01   0.310E-01 -.490E-03 -.187E+00
   -.117E+03 0.170E-12 0.326E+02   0.116E+03 0.137E-11 -.347E+02   0.140E+01 0.000E+00 0.192E+01   -.244E-01 -.141E-11 -.134E+00
   0.165E+03 0.411E-12 0.115E+04   -.161E+03 0.325E-11 -.115E+04   -.390E+01 0.000E+00 -.945E+00   0.106E+00 -.105E-11 -.602E-02
   -.120E+03 -.121E+03 0.979E+03   0.120E+03 0.120E+03 -.979E+03   0.137E+00 0.869E+00 0.128E+00   0.118E-01 -.265E-01 -.867E-01
   -.120E+03 0.121E+03 0.979E+03   0.120E+03 -.120E+03 -.979E+03   0.137E+00 -.869E+00 0.128E+00   0.118E-01 0.265E-01 -.867E-01
   0.663E+01 -.174E+02 0.937E+02   -.703E+01 0.173E+02 -.954E+02   0.501E+00 0.972E-01 0.175E+01   -.464E-02 -.641E-02 -.313E-01
   0.663E+01 0.174E+02 0.937E+02   -.703E+01 -.173E+02 -.954E+02   0.501E+00 -.972E-01 0.175E+01   -.464E-02 0.641E-02 -.313E-01
   0.803E+01 -.224E+00 -.197E+03   -.896E+01 0.234E+00 0.197E+03   0.103E+01 -.528E-01 0.318E+00   -.108E-01 0.244E-01 -.313E-01
   0.803E+01 0.224E+00 -.197E+03   -.896E+01 -.234E+00 0.197E+03   0.103E+01 0.528E-01 0.318E+00   -.108E-01 -.244E-01 -.313E-01
   -.564E+01 0.187E-12 -.212E+03   0.603E+01 0.390E-13 0.212E+03   -.648E+00 0.000E+00 0.430E+00   0.229E-02 -.180E-12 -.142E-01
   0.103E+02 -.582E-12 -.267E+03   -.102E+02 -.921E-13 0.264E+03   0.223E-01 0.000E+00 0.350E+01   0.532E-02 0.128E-12 -.499E-01
   0.678E+01 -.142E+02 -.148E+03   -.629E+01 0.145E+02 0.148E+03   -.685E+00 -.450E+00 0.395E+00   0.970E-02 0.130E-01 -.272E-01
   0.678E+01 0.142E+02 -.148E+03   -.629E+01 -.145E+02 0.148E+03   -.685E+00 0.450E+00 0.395E+00   0.970E-02 -.130E-01 -.272E-01
   -.212E+01 0.440E+02 -.298E+03   0.563E+01 -.430E+02 0.293E+03   -.279E+01 -.644E+00 0.513E+01   -.911E-02 0.245E-01 -.719E-01
   -.212E+01 -.440E+02 -.298E+03   0.563E+01 0.430E+02 0.293E+03   -.279E+01 0.644E+00 0.513E+01   -.911E-02 -.245E-01 -.719E-01
   0.269E+01 0.199E+02 -.369E+03   -.271E+01 -.176E+02 0.368E+03   0.333E+00 -.215E+01 0.160E+01   0.134E-01 0.664E-01 -.150E+00
   0.269E+01 -.199E+02 -.369E+03   -.271E+01 0.176E+02 0.368E+03   0.333E+00 0.215E+01 0.160E+01   0.134E-01 -.664E-01 -.150E+00
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 -----------------------------------------------------------------------------------------------
   0.168E+02 0.390E-10 -.219E+03   0.938E-12 0.434E-12 -.853E-13   -.170E+02 0.000E+00 0.227E+03   0.163E+00 -.255E-11 -.748E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.43395      8.02780      1.61999        -0.054910      0.000000     -0.069170
      4.31007      8.02780      5.44306         0.067458      0.000000     -0.020021
      5.30952     13.07775      4.18946         0.087627     -0.035021      0.096290
      5.30952      2.97785      4.18946         0.087627      0.035021      0.096290
      1.29634      0.00000      4.99879        -0.223312      0.000000     -0.225136
      2.28124      0.00000     -0.05137        -0.066631      0.000000     -0.062629
      2.95502      5.59045      1.14050         0.024164      0.023291     -0.008177
      2.95502     10.46515      1.14050         0.024164     -0.023291     -0.008177
      9.49148     11.91904      2.82178         0.109135      0.022643      0.088256
      9.49148      4.13656      2.82178         0.109135     -0.022643      0.088256
      1.26411     11.91467      8.51403         0.077384     -0.024732      0.119661
      1.26411      4.14093      8.51403         0.077384      0.024732      0.119661
      7.67095      0.00000      9.05649        -0.235866      0.000000     -0.348907
      3.17195      8.02780      9.09695         0.091664      0.000000      0.021293
      5.38396     12.73166      7.95832        -0.087354     -0.125821      0.142959
      5.38396      3.32394      7.95832        -0.087354      0.125821      0.142959
      8.45317     13.31909      7.26518         0.641021      0.417121     -0.611558
      8.45317      2.73651      7.26518         0.641021     -0.417121     -0.611558
      3.49235     10.79171      7.56166         0.311287      0.205465      0.059614
      3.49235      5.26389      7.56166         0.311287     -0.205465      0.059614
      9.34006      5.52209      0.54617        -0.124060      0.271075      0.006762
      9.34006     10.53351      0.54617        -0.124060     -0.271075      0.006762
      4.61707      2.75309      1.03641        -0.082507      0.010930     -0.117605
      4.61707     13.30251      1.03641        -0.082507     -0.010930     -0.117605
      1.08499      8.02780      5.43602         0.035276      0.000000     -0.037544
      8.28740      8.02780      9.94346        -0.077626      0.000000     -0.018778
      3.77733     14.30942      7.05228        -0.313509      0.041623     -0.166920
      3.77733      1.74618      7.05228        -0.313509     -0.041623     -0.166920
      7.06462      0.00000      4.72303        -0.122676      0.000000     -0.172003
     -0.15209      0.00000      2.15707         0.091172      0.000000     -0.034858
      5.49303      6.00479      3.60602         0.029740      0.115544     -0.018922
      5.49303     10.05081      3.60602         0.029740     -0.115544     -0.018922
      3.43667     11.65455      8.81553        -0.118495     -0.127091     -0.160014
      3.43667      4.40105      8.81553        -0.118495      0.127091     -0.160014
      8.96275     12.10317      8.00736        -0.302603     -0.150894     -0.131986
      8.96275      3.95243      8.00736        -0.302603      0.150894     -0.131986
      7.02394     13.11876      6.90945         0.165133      0.049403      0.125532
      7.02394      2.93684      6.90945         0.165133     -0.049403      0.125532
      8.54497     14.44547      8.30078        -0.202992      0.254635      0.190063
      8.54497      1.61013      8.30078        -0.202992     -0.254635      0.190063
      3.90850      9.41366      7.96144         0.001254     -0.042440     -0.037499
      3.90850      6.64194      7.96144         0.001254      0.042440     -0.037499
      2.12733     10.82354      6.98894        -0.120451      0.022215      0.076376
      2.12733      5.23206      6.98894        -0.120451     -0.022215      0.076376
      9.31097     13.66955      6.13923        -0.416292     -0.255362      0.482941
      9.31097      2.38605      6.13923        -0.416292      0.255362      0.482941
      4.53200     11.31081      6.65641        -0.046001      0.115909      0.142351
      4.53200      4.74479      6.65641        -0.046001     -0.115909      0.142351
      1.32492      8.02780      8.42533        -0.334898      0.000000      0.189353
      8.32980     10.93622      4.34468        -0.006904      0.055529      0.008524
      8.32980      5.11938      4.34468        -0.006904     -0.055529      0.008524
      1.44735     13.89456      9.06788        -0.139386     -0.026931     -0.033380
      1.44735      2.16104      9.06788        -0.139386      0.026931     -0.033380
      6.32780     11.03976      9.02702         0.175581      0.063098     -0.026366
      6.32780      5.01584      9.02702         0.175581     -0.063098     -0.026366
      1.59118     11.02865      4.00191        -0.078868     -0.076744     -0.033280
      1.59118      5.02695      4.00191        -0.078868      0.076744     -0.033280
      2.90916      8.02780      2.46497        -0.141873      0.000000     -0.001395
      5.03503      4.01070      0.40434        -0.165596      0.015571     -0.038361
      5.03503     12.04490      0.40434        -0.165596     -0.015571     -0.038361
      9.59976      4.03940      0.76503         0.042927      0.113836     -0.057400
      9.59976     12.01620      0.76503         0.042927     -0.113836     -0.057400
      0.73975      6.11016     -0.35619        -0.129874     -0.196514      0.149164
      0.73975      9.94544     -0.35619        -0.129874      0.196514      0.149164
      7.95303      5.79342      0.13786         0.237522     -0.056913     -0.117385
      7.95303     10.26218      0.13786         0.237522      0.056913     -0.117385
      4.02413      1.80695      0.07427        -0.022150      0.124179      0.184087
      4.02413     14.24865      0.07427        -0.022150     -0.124179      0.184087
      5.76481      2.12190      1.76484         0.066300     -0.158624     -0.011636
      5.76481     13.93370      1.76484         0.066300      0.158624     -0.011636
      9.53058      6.07577      1.98622         0.062509     -0.048713     -0.025631
      9.53058      9.97983      1.98622         0.062509      0.048713     -0.025631
      3.58623      3.08242      2.13845        -0.096954     -0.020480      0.091398
      3.58623     12.97318      2.13845        -0.096954      0.020480      0.091398
      4.83442      8.02780     10.44571        -0.080777      0.000000     -0.037696
      6.15691      0.00000     10.46877        -0.080424      0.000000      0.469023
     -0.59429      0.00000     10.51766         0.128665      0.000000      0.614018
      1.26683      2.53668      3.04987         0.132112      0.204209      0.214171
      1.26683     13.51892      3.04987         0.132112     -0.204209      0.214171
      5.61689     13.49838      9.82446         0.027272     -0.117799      0.061115
      5.61689      2.55722      9.82446         0.027272      0.117799      0.061115
      0.76915     10.57491      9.99132         0.039937      0.050298      0.053368
      0.76915      5.48069      9.99132         0.039937     -0.050298      0.053368
      7.96366      2.72553      2.86603         0.374901     -0.202945      0.184008
      7.96366     13.33007      2.86603         0.374901      0.202945      0.184008
      5.94533      0.00000      8.06625        -0.020708      0.000000     -0.275111
      1.19033      8.02780      7.41135         0.051665      0.000000     -0.199936
      0.41805      8.02780      8.85088         0.296469      0.000000     -0.182985
      7.36907     10.82516      4.08485         0.057053     -0.143728      0.010226
      7.36907      5.23044      4.08485         0.057053      0.143728      0.010226
      8.67650     10.02998      4.23322         0.022790     -0.039900      0.076375
      8.67650      6.02562      4.23322         0.022790      0.039900      0.076375
      2.17095     14.27284      8.49766         0.033333     -0.045176     -0.034289
      2.17095      1.78276      8.49766         0.033333      0.045176     -0.034289
      0.56450     14.30178      8.80057         0.192486     -0.118856     -0.030688
      0.56450      1.75382      8.80057         0.192486      0.118856     -0.030688
      7.27305     10.90951      8.79486        -0.093903      0.074539     -0.087514
      7.27305      5.14609      8.79486        -0.093903     -0.074539     -0.087514
      5.90098     10.16337      8.99588         0.032996      0.033373     -0.096436
      5.90098      5.89223      8.99588         0.032996     -0.033373     -0.096436
      1.41475     10.17943      4.46639         0.019987     -0.009358     -0.048419
      1.41475      5.87617      4.46639         0.019987      0.009358     -0.048419
      2.02386     11.59746      4.66022        -0.074568      0.003110     -0.013324
      2.02386      4.45814      4.66022        -0.074568     -0.003110     -0.013324
      2.21155      8.02780      3.15403         0.120546      0.000000     -0.134944
      3.77792      8.02780      2.90661         0.058285      0.000000     -0.037083
      4.67467      8.02780     11.40974         0.042448      0.000000      0.013974
      5.82350      8.02780     10.31815        -0.067575      0.000000     -0.056314
      5.35316      0.00000      8.85468         0.015979      0.000000     -0.027187
     -0.92650      0.00000     11.43791         0.438570      0.000000     -0.300867
      5.70479      0.00000     11.33078         0.393523      0.000000     -0.122051
      0.37883      0.00000     10.46427        -0.136165      0.000000      0.332688
      2.18229      2.72478      2.60533        -0.070111     -0.076315     -0.054088
      2.18229     13.33082      2.60533        -0.070111      0.076315     -0.054088
      0.87945      1.76971      2.56992        -0.028017     -0.182993     -0.096297
      0.87945     14.28589      2.56992        -0.028017      0.182993     -0.096297
      5.91204     12.81615     10.45884        -0.014713      0.322787     -0.154131
      5.91204      3.23945     10.45884        -0.014713     -0.322787     -0.154131
      5.83312     14.42784     10.13955         0.018800      0.048549      0.108372
      5.83312      1.62776     10.13955         0.018800     -0.048549      0.108372
      0.07819      9.87202      9.86928        -0.041429      0.023807      0.108668
      0.07819      6.18358      9.86928        -0.041429     -0.023807      0.108668
      1.36648     10.24171     10.69134        -0.060161      0.059358     -0.092651
      1.36648      5.81389     10.69134        -0.060161     -0.059358     -0.092651
      8.35041      1.82482      2.72202        -0.094504      0.192424      0.034563
      8.35041     14.23078      2.72202        -0.094504     -0.192424      0.034563
      7.17059      2.69460      2.24079        -0.194322      0.006354     -0.218303
      7.17059     13.36100      2.24079        -0.194322     -0.006354     -0.218303
      6.88715      0.00000      5.98705         0.081544      0.000000      0.177513
      5.32451      0.00000      7.30522         0.015113      0.000000     -0.038427
 -----------------------------------------------------------------------------------
    total drift:                                0.003070      0.000000      0.040305


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.6578346664 eV

  energy  without entropy=     -669.6145632781  energy(sigma->0) =     -669.63619897
 
 d Force = 0.6049802E-01[-0.132E-01, 0.134E+00]  d Energy = 0.6058478E-01-0.868E-04
 d Force = 0.5640591E+02[ 0.574E+02, 0.554E+02]  d Ewald  = 0.5640885E+02-0.294E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2268380E-01  (-0.1721012E+01)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6684232 magnetization 

  free energy =  -0.661467436794E+03  energy without entropy=  -0.661430379789E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8113541E-01  (-0.9601717E-01)
 number of electron     559.9999909 magnetization 
 augmentation part       34.5215738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4077
  0.4077

  free energy =  -0.661548572208E+03  energy without entropy=  -0.661504168828E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2672805E-01  (-0.6079566E-01)
 number of electron     559.9999909 magnetization 
 augmentation part       34.7253043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5561
  0.9152  0.1971

  free energy =  -0.661521844155E+03  energy without entropy=  -0.661501846684E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4243834E-02  (-0.1141885E-01)
 number of electron     559.9999911 magnetization 
 augmentation part       34.5793537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4168
  0.9298  0.2119  0.1086

  free energy =  -0.661517600321E+03  energy without entropy=  -0.661470974435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1399944E-01  (-0.7707715E-02)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6357881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7315
  1.6386  0.9562  0.2178  0.1136

  free energy =  -0.661503600877E+03  energy without entropy=  -0.661461153791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.8364701E-03  (-0.1989365E-02)
 number of electron     559.9999908 magnetization 
 augmentation part       34.6325734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8533
  2.1001  1.0946  0.7331  0.2234  0.1151

  free energy =  -0.661504437347E+03  energy without entropy=  -0.661462169786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1712599E-03  (-0.1003577E-02)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6620540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8807
  2.3304  0.8962  0.8962  0.8222  0.2242  0.1150

  free energy =  -0.661504608607E+03  energy without entropy=  -0.661467577911E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.7995166E-03  (-0.8867788E-04)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6620540 magnetization 

  free energy =  -0.661503809090E+03  energy without entropy=  -0.661461083169E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4051       2 -39.1339       3 -38.4036       4 -38.4036       5 -39.8837
       6 -37.8560       7 -37.2135       8 -37.2135       9 -41.6554      10 -41.6554
      11 -44.7101      12 -44.7101      13 -44.4837      14 -45.0111      15 -44.3680
      16 -44.3680      17 -99.6377      18 -99.6377      19-100.0863      20-100.0863
      21 -95.9832      22 -95.9832      23 -96.0554      24 -96.0554      25 -96.9273
      26 -98.2638      27 -98.0984      28 -98.0984      29 -99.0485      30 -96.4198
      31 -95.8461      32 -95.8461      33 -79.6449      34 -79.6449      35 -79.3733
      36 -79.3733      37 -79.4577      38 -79.4577      39 -79.4762      40 -79.4762
      41 -79.9884      42 -79.9884      43 -79.6709      44 -79.6709      45 -78.6812
      46 -78.6812      47 -79.5162      48 -79.5162      49 -79.8806      50 -78.0324
      51 -78.0324      52 -80.2947      53 -80.2947      54 -80.5032      55 -80.5032
      56 -78.4239      57 -78.4239      58 -77.8316      59 -75.4698      60 -75.4698
      61 -75.8092      62 -75.8092      63 -75.5959      64 -75.5959      65 -75.5528
      66 -75.5528      67 -75.6747      68 -75.6747      69 -75.8409      70 -75.8409
      71 -75.8115      72 -75.8115      73 -75.9591      74 -75.9591      75 -81.3672
      76 -79.1069      77 -81.5864      78 -77.5616      79 -77.5616      80 -80.3719
      81 -80.3719      82 -81.0168      83 -81.0168      84 -77.3801      85 -77.3801
      86 -80.2884      87 -42.3807      88 -43.2632      89 -41.2025      90 -41.2025
      91 -41.9594      92 -41.9594      93 -43.5554      94 -43.5554      95 -43.4759
      96 -43.4759      97 -43.9761      98 -43.9761      99 -44.2706     100 -44.2706
     101 -41.9640     102 -41.9640     103 -42.3944     104 -42.3944     105 -41.6773
     106 -41.8506     107 -45.0235     108 -44.4832     109 -43.8864     110 -45.3891
     111 -43.8012     112 -45.3778     113 -40.1049     114 -40.1049     115 -41.3009
     116 -41.3009     117 -44.3127     118 -44.3127     119 -43.3658     120 -43.3658
     121 -44.1611     122 -44.1611     123 -44.7925     124 -44.7925     125 -41.1284
     126 -41.1284     127 -40.1620     128 -40.1620     129 -42.7646     130 -43.7565
 
 
 
 E-fermi :  -1.8810     XC(G=0):  -4.2116     alpha+bet : -3.1975

 Fermi energy:        -1.8809511655

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5674      2.00000
      2     -31.8655      2.00000
      3     -31.1353      2.00000
      4     -31.1353      2.00000
      5     -30.5768      2.00000
      6     -30.1185      2.00000
      7     -29.9403      2.00000
      8     -29.9391      2.00000
      9     -28.6170      2.00000
     10     -28.6086      2.00000
     11     -27.9347      2.00000
     12     -27.9302      2.00000
     13     -26.2141      2.00000
     14     -25.8441      2.00000
     15     -25.5820      2.00000
     16     -25.5732      2.00000
     17     -25.2191      2.00000
     18     -25.1739      2.00000
     19     -25.1186      2.00000
     20     -24.8887      2.00000
     21     -24.8777      2.00000
     22     -24.8707      2.00000
     23     -24.8673      2.00000
     24     -24.6346      2.00000
     25     -24.5901      2.00000
     26     -24.4484      2.00000
     27     -24.4067      2.00000
     28     -24.4064      2.00000
     29     -24.3916      2.00000
     30     -24.3483      2.00000
     31     -24.3480      2.00000
     32     -24.2818      2.00000
     33     -24.0744      2.00000
     34     -24.0730      2.00000
     35     -23.9932      2.00000
     36     -23.9902      2.00000
     37     -23.7242      2.00000
     38     -23.7137      2.00000
     39     -23.6154      2.00000
     40     -23.5954      2.00000
     41     -23.1150      2.00000
     42     -23.1134      2.00000
     43     -23.0359      2.00000
     44     -22.7035      2.00000
     45     -22.7032      2.00000
     46     -22.5270      2.00000
     47     -22.1759      2.00000
     48     -22.1672      2.00000
     49     -21.9949      2.00000
     50     -21.9930      2.00000
     51     -20.3655      2.00000
     52     -20.3624      2.00000
     53     -20.3445      2.00000
     54     -20.3432      2.00000
     55     -20.2566      2.00000
     56     -20.2542      2.00000
     57     -20.2233      2.00000
     58     -20.2218      2.00000
     59     -20.0960      2.00000
     60     -20.0954      2.00000
     61     -19.8861      2.00000
     62     -19.8809      2.00000
     63     -19.1871      2.00000
     64     -17.8039      2.00000
     65     -17.7262      2.00000
     66     -17.6676      2.00000
     67     -16.4739      2.00000
     68     -16.2149      2.00000
     69     -16.0777      2.00000
     70     -15.9979      2.00000
     71     -15.8415      2.00000
     72     -15.7054      2.00000
     73     -15.6531      2.00000
     74     -15.4167      2.00000
     75     -15.1366      2.00000
     76     -15.1365      2.00000
     77     -14.6889      2.00000
     78     -14.6842      2.00000
     79     -14.6324      2.00000
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     87     -14.0599      2.00000
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    313       2.9036      0.00000
    314       2.9168      0.00000
    315       2.9206      0.00000
    316       2.9886      0.00000
    317       3.0141      0.00000
    318       3.0297      0.00000
    319       3.0864      0.00000
    320       3.1039      0.00000
    321       3.1245      0.00000
    322       3.1594      0.00000
    323       3.1903      0.00000
    324       3.2691      0.00000
    325       3.3165      0.00000
    326       3.3811      0.00000
    327       3.4037      0.00000
    328       3.4131      0.00000
    329       3.4482      0.00000
    330       3.4940      0.00000
    331       3.5434      0.00000
    332       3.5863      0.00000
    333       3.6052      0.00000
    334       3.6177      0.00000
    335       3.6804      0.00000
    336       3.6975      0.00000
    337       3.7078      0.00000
    338       3.7631      0.00000
    339       3.7953      0.00000
    340       3.8282      0.00000
    341       3.8573      0.00000
    342       3.8866      0.00000
    343       3.9093      0.00000
    344       3.9369      0.00000
    345       3.9386      0.00000
    346       3.9782      0.00000
    347       4.0049      0.00000
    348       4.0351      0.00000
    349       4.0503      0.00000
    350       4.0711      0.00000
    351       4.1247      0.00000
    352       4.2074      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.645  -0.308   0.000  -0.003   0.003   0.000  -0.003   0.002
 -0.308  -1.856   0.000  -0.004   0.004   0.000  -0.004   0.004
  0.000   0.000 -17.279  -0.000   0.000 -17.014  -0.000   0.000
 -0.003  -0.004  -0.000 -17.295  -0.004  -0.000 -17.030  -0.004
  0.003   0.004   0.000  -0.004 -17.295   0.000  -0.004 -17.029
  0.000   0.000 -17.014  -0.000   0.000 -16.746  -0.000   0.000
 -0.003  -0.004  -0.000 -17.030  -0.004  -0.000 -16.761  -0.003
  0.002   0.004   0.000  -0.004 -17.029   0.000  -0.003 -16.760
  0.000   0.000   0.003   0.000   0.000   0.003   0.000   0.000
 -0.000  -0.000  -0.004   0.000   0.000  -0.004   0.000   0.000
 -0.004  -0.001  -0.000  -0.005  -0.002  -0.000  -0.005  -0.002
 -0.003  -0.001   0.000   0.003  -0.003   0.000   0.003  -0.003
 -0.006  -0.001  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.066   0.066   0.000   0.067  -0.067   0.000   0.000   0.003   0.002   0.004
 -0.006   0.201   0.000   0.119  -0.204   0.000  -0.083   0.163   0.000   0.000  -0.009  -0.010  -0.014
  0.000   0.000   3.876   0.000   0.000  -1.764   0.000   0.000  -0.067   0.070   0.000   0.000   0.000
 -0.066   0.119   0.000   2.721  -0.306   0.000  -0.795   0.262   0.000   0.000   0.019  -0.017  -0.045
  0.066  -0.204   0.000  -0.306   2.735   0.000   0.262  -0.799   0.000   0.000   0.033  -0.016  -0.009
  0.000   0.000  -1.764   0.000   0.000   1.667   0.000   0.000   0.054  -0.056   0.000   0.000   0.000
  0.067  -0.083   0.000  -0.795   0.262   0.000   0.877  -0.219   0.000   0.000  -0.008   0.011   0.039
 -0.067   0.163   0.000   0.262  -0.799   0.000  -0.219   0.872   0.000   0.000  -0.026   0.019   0.001
  0.000   0.000  -0.067   0.000   0.000   0.054   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.070   0.000   0.000  -0.056   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.009   0.000   0.019   0.033   0.000  -0.008  -0.026   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.010   0.000  -0.017  -0.016   0.000   0.011   0.019   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.014   0.000  -0.045  -0.009   0.000   0.039   0.001   0.000   0.000  -0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196639
  Edisp (eV):   -8.21236

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89227.14124 88220.82543-99864.24233     0.00000    -0.00000   292.81218
  Hartree 98350.52364 97987.85216-86412.75213    -0.00000    -0.00000   225.45237
  E(xc)   -2501.00530 -2504.41094 -2505.89168    -0.00000    -0.00000     0.22771
  Local  ************************178543.47023    -0.00000     0.00000  -501.30618
  n-local  -660.59472  -678.75654  -683.17860     0.00000    -0.00000    -1.83278
  augment   149.81144   159.46927   162.49522    -0.00000    -0.00000    -1.89524
  Kinetic 10097.13083 10282.13110 10293.95863     0.00000    -0.00000   -10.20449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.43866    -8.76898    -7.02924     0.00000     0.00000     0.12384
  -------------------------------------------------------------------------------------
  Total     -11.91354     1.05165    -4.52199     0.00000     0.00000     3.37741
  in kB      -5.18051     0.45730    -1.96635     0.00000     0.00000     1.46864
  external pressure =       -2.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E+03 0.448E-11 0.732E+03   -.192E+03 -.202E-11 -.734E+03   -.172E+01 0.000E+00 0.159E+01   -.501E-01 -.142E-11 -.283E-01
   -.147E+03 0.532E-11 -.225E+02   0.148E+03 -.245E-12 0.202E+02   -.910E+00 0.000E+00 0.234E+01   0.120E-01 -.889E-13 -.174E+00
   0.319E+02 -.591E+02 0.117E+03   -.320E+02 0.581E+02 -.121E+03   0.250E-01 0.847E+00 0.424E+01   0.162E-01 0.349E-01 -.204E+00
   0.319E+02 0.591E+02 0.117E+03   -.320E+02 -.581E+02 -.121E+03   0.250E-01 -.847E+00 0.424E+01   0.162E-01 -.349E-01 -.204E+00
   -.117E+03 0.176E-11 0.350E+02   0.116E+03 -.258E-12 -.370E+02   0.138E+01 0.000E+00 0.195E+01   -.156E-01 0.380E-12 -.133E+00
   0.165E+03 -.779E-13 0.115E+04   -.161E+03 -.186E-11 -.115E+04   -.389E+01 0.000E+00 -.100E+01   0.164E+00 0.789E-12 0.139E-01
   -.121E+03 -.120E+03 0.980E+03   0.121E+03 0.119E+03 -.980E+03   0.145E+00 0.887E+00 0.128E+00   0.114E+00 -.996E-01 -.557E-01
   -.121E+03 0.120E+03 0.980E+03   0.121E+03 -.119E+03 -.980E+03   0.145E+00 -.887E+00 0.128E+00   0.114E+00 0.996E-01 -.557E-01
   0.683E+01 -.176E+02 0.939E+02   -.722E+01 0.174E+02 -.956E+02   0.493E+00 0.101E+00 0.172E+01   -.306E-02 0.101E-01 -.142E-01
   0.683E+01 0.176E+02 0.939E+02   -.722E+01 -.174E+02 -.956E+02   0.493E+00 -.101E+00 0.172E+01   -.306E-02 -.101E-01 -.142E-01
   0.799E+01 0.102E+00 -.196E+03   -.893E+01 -.745E-01 0.196E+03   0.105E+01 -.880E-01 0.318E+00   -.638E-02 0.230E-01 -.283E-01
   0.799E+01 -.102E+00 -.196E+03   -.893E+01 0.745E-01 0.196E+03   0.105E+01 0.880E-01 0.318E+00   -.638E-02 -.230E-01 -.283E-01
   -.616E+01 0.113E-12 -.213E+03   0.652E+01 0.483E-14 0.212E+03   -.527E+00 0.000E+00 0.428E+00   0.128E-02 0.713E-13 -.173E-01
   0.104E+02 -.116E-12 -.267E+03   -.102E+02 -.106E-13 0.264E+03   -.265E-01 0.000E+00 0.352E+01   0.566E-02 0.518E-13 -.413E-01
   0.729E+01 -.142E+02 -.147E+03   -.677E+01 0.145E+02 0.147E+03   -.733E+00 -.446E+00 0.363E+00   0.546E-02 0.133E-01 -.260E-01
   0.729E+01 0.142E+02 -.147E+03   -.677E+01 -.145E+02 0.147E+03   -.733E+00 0.446E+00 0.363E+00   0.546E-02 -.133E-01 -.260E-01
   -.199E+01 0.441E+02 -.300E+03   0.545E+01 -.430E+02 0.294E+03   -.303E+01 -.835E+00 0.551E+01   -.195E-02 0.316E-01 -.819E-01
   -.199E+01 -.441E+02 -.300E+03   0.545E+01 0.430E+02 0.294E+03   -.303E+01 0.835E+00 0.551E+01   -.195E-02 -.316E-01 -.819E-01
   0.344E+01 0.206E+02 -.370E+03   -.343E+01 -.182E+02 0.368E+03   0.170E+00 -.227E+01 0.160E+01   0.111E-01 0.653E-01 -.123E+00
   0.344E+01 -.206E+02 -.370E+03   -.343E+01 0.182E+02 0.368E+03   0.170E+00 0.227E+01 0.160E+01   0.111E-01 -.653E-01 -.123E+00
   0.357E+02 0.204E+02 0.738E+03   -.368E+02 -.185E+02 -.742E+03   0.106E+01 -.167E+01 0.365E+01   -.756E-02 -.327E-01 0.826E-02
   0.357E+02 -.204E+02 0.738E+03   -.368E+02 0.185E+02 -.742E+03   0.106E+01 0.167E+01 0.365E+01   -.756E-02 0.327E-01 0.826E-02
   -.298E+02 0.516E+02 0.667E+03   0.313E+02 -.502E+02 -.671E+03   -.151E+01 -.147E+01 0.439E+01   0.516E-01 -.230E-02 -.137E+00
   -.298E+02 -.516E+02 0.667E+03   0.313E+02 0.502E+02 -.671E+03   -.151E+01 0.147E+01 0.439E+01   0.516E-01 0.230E-02 -.137E+00
   0.148E+03 0.245E-11 -.546E+02   -.149E+03 -.106E-12 0.542E+02   0.618E+00 0.000E+00 0.460E+00   -.146E-01 -.896E-13 -.130E+00
   0.590E+02 0.306E-11 -.813E+03   -.595E+02 0.150E-13 0.813E+03   0.402E+00 0.000E+00 -.571E+00   -.389E-01 0.894E-12 -.570E-01
   0.678E+02 -.940E+02 -.284E+03   -.681E+02 0.946E+02 0.283E+03   0.670E-02 -.634E+00 0.720E+00   0.637E-02 0.353E-01 -.888E-01
   0.678E+02 0.940E+02 -.284E+03   -.681E+02 -.946E+02 0.283E+03   0.670E-02 0.634E+00 0.720E+00   0.637E-02 -.353E-01 -.888E-01
   0.442E+02 0.220E-12 0.184E+03   -.432E+02 -.305E-12 -.189E+03   -.112E+01 0.000E+00 0.535E+01   -.106E-01 0.419E-12 -.121E+00
   0.467E+02 0.225E-11 0.653E+03   -.475E+02 -.469E-12 -.654E+03   0.928E+00 0.000E+00 0.100E+01   -.183E-01 0.204E-12 -.584E-01
   -.360E+02 -.790E+02 0.274E+03   0.355E+02 0.790E+02 -.274E+03   0.482E+00 0.199E+00 0.684E+00   0.368E-02 -.407E-01 -.113E+00
   -.360E+02 0.790E+02 0.274E+03   0.355E+02 -.790E+02 -.274E+03   0.482E+00 -.199E+00 0.684E+00   0.368E-02 0.407E-01 -.113E+00
   0.184E+02 -.130E+03 -.852E+03   -.168E+02 0.152E+03 0.889E+03   -.172E+01 -.223E+02 -.370E+02   0.709E-02 0.843E-01 -.918E-01
   0.184E+02 0.130E+03 -.852E+03   -.168E+02 -.152E+03 0.889E+03   -.172E+01 0.223E+02 -.370E+02   0.709E-02 -.843E-01 -.918E-01
   -.504E+02 0.278E+03 -.555E+03   0.557E+02 -.312E+03 0.572E+03   -.558E+01 0.341E+02 -.179E+02   -.161E-01 0.479E-01 -.797E-01
   -.504E+02 -.278E+03 -.555E+03   0.557E+02 0.312E+03 0.572E+03   -.558E+01 -.341E+02 -.179E+02   -.161E-01 -.479E-01 -.797E-01
   0.204E+03 0.618E+02 -.166E+03   -.240E+03 -.665E+02 0.148E+03   0.368E+02 0.471E+01 0.186E+02   0.785E-02 0.326E-01 -.814E-01
   0.204E+03 -.618E+02 -.166E+03   -.240E+03 0.665E+02 0.148E+03   0.368E+02 -.471E+01 0.186E+02   0.785E-02 -.326E-01 -.814E-01
   -.331E+02 -.141E+03 -.637E+03   0.368E+02 0.164E+03 0.661E+03   -.394E+01 -.224E+02 -.234E+02   0.109E-02 0.189E-01 -.610E-01
   -.331E+02 0.141E+03 -.637E+03   0.368E+02 -.164E+03 0.661E+03   -.394E+01 0.224E+02 -.234E+02   0.109E-02 -.189E-01 -.610E-01
   -.122E+03 0.215E+03 -.517E+03   0.139E+03 -.249E+03 0.523E+03   -.172E+02 0.348E+02 -.538E+01   0.359E-01 0.582E-01 -.169E+00
   -.122E+03 -.215E+03 -.517E+03   0.139E+03 0.249E+03 0.523E+03   -.172E+02 -.348E+02 -.538E+01   0.359E-01 -.582E-01 -.169E+00
   0.255E+03 0.128E+02 -.162E+03   -.296E+03 -.171E+02 0.136E+03   0.406E+02 0.431E+01 0.257E+02   -.122E-01 0.556E-01 -.126E+00
   0.255E+03 -.128E+02 -.162E+03   -.296E+03 0.171E+02 0.136E+03   0.406E+02 -.431E+01 0.257E+02   -.122E-01 -.556E-01 -.126E+00
   -.174E+03 -.566E+02 0.731E+02   0.203E+03 0.675E+02 -.114E+03   -.292E+02 -.111E+02 0.416E+02   -.204E-01 0.219E-01 -.738E-01
   -.174E+03 0.566E+02 0.731E+02   0.203E+03 -.675E+02 -.114E+03   -.292E+02 0.111E+02 0.416E+02   -.204E-01 -.219E-01 -.738E-01
   -.189E+03 -.425E+02 -.343E+02   0.221E+03 0.540E+02 -.109E+01   -.317E+02 -.114E+02 0.356E+02   0.104E-01 0.448E-01 -.103E+00
   -.189E+03 0.425E+02 -.343E+02   0.221E+03 -.540E+02 -.109E+01   -.317E+02 0.114E+02 0.356E+02   0.104E-01 -.448E-01 -.103E+00
   0.807E+02 0.168E-11 -.551E+03   -.573E+02 -.126E-13 0.562E+03   -.235E+02 0.000E+00 -.994E+01   -.796E-01 0.137E-12 -.210E+00
   0.256E+02 0.544E+02 0.295E+01   -.101E+02 -.203E+02 0.142E+02   -.155E+02 -.341E+02 -.171E+02   -.491E-02 0.244E-01 -.777E-01
   0.256E+02 -.544E+02 0.295E+01   -.101E+02 0.203E+02 0.142E+02   -.155E+02 0.341E+02 -.171E+02   -.491E-02 -.244E-01 -.777E-01
   -.905E+02 -.313E+02 -.744E+03   0.957E+02 0.129E+02 0.775E+03   -.520E+01 0.183E+02 -.308E+02   -.202E-01 0.282E-01 -.551E-01
   -.905E+02 0.313E+02 -.744E+03   0.957E+02 -.129E+02 0.775E+03   -.520E+01 -.183E+02 -.308E+02   -.202E-01 -.282E-01 -.551E-01
   -.638E+02 0.842E+02 -.687E+03   0.482E+02 -.509E+02 0.700E+03   0.158E+02 -.333E+02 -.130E+02   0.327E-01 0.915E-01 -.802E-01
   -.638E+02 -.842E+02 -.687E+03   0.482E+02 0.509E+02 0.700E+03   0.158E+02 0.333E+02 -.130E+02   0.327E-01 -.915E-01 -.802E-01
   -.203E+02 0.177E+02 0.152E+03   0.142E+02 -.111E+02 -.193E+03   0.606E+01 -.665E+01 0.408E+02   0.588E-02 0.267E-01 -.833E-01
   -.203E+02 -.177E+02 0.152E+03   0.142E+02 0.111E+02 -.193E+03   0.606E+01 0.665E+01 0.408E+02   0.588E-02 -.267E-01 -.833E-01
   -.439E+02 0.495E-13 0.465E+03   0.361E+02 -.107E-11 -.509E+03   0.770E+01 0.000E+00 0.435E+02   0.116E-01 -.616E-12 -.553E-01
   -.131E+03 -.227E+03 0.885E+03   0.148E+03 0.268E+03 -.908E+03   -.171E+02 -.404E+02 0.225E+02   -.272E-01 -.116E+00 0.243E-01
   -.131E+03 0.227E+03 0.885E+03   0.148E+03 -.268E+03 -.908E+03   -.171E+02 0.404E+02 0.225E+02   -.272E-01 0.116E+00 0.243E-01
   -.717E+01 0.320E+03 0.731E+03   0.138E+02 -.362E+03 -.735E+03   -.662E+01 0.420E+02 0.326E+01   0.752E-02 -.482E-01 -.616E-02
   -.717E+01 -.320E+03 0.731E+03   0.138E+02 0.362E+03 -.735E+03   -.662E+01 -.420E+02 0.326E+01   0.752E-02 0.482E-01 -.616E-02
   -.175E+03 -.113E+03 0.998E+03   0.205E+03 0.133E+03 -.103E+04   -.309E+02 -.205E+02 0.321E+02   0.361E-01 -.169E-01 -.272E-02
   -.175E+03 0.113E+03 0.998E+03   0.205E+03 -.133E+03 -.103E+04   -.309E+02 0.205E+02 0.321E+02   0.361E-01 0.169E-01 -.272E-02
   0.310E+03 -.213E+02 0.859E+03   -.356E+03 0.278E+02 -.875E+03   0.462E+02 -.652E+01 0.157E+02   -.610E-01 -.365E-01 -.816E-03
   0.310E+03 0.213E+02 0.859E+03   -.356E+03 -.278E+02 -.875E+03   0.462E+02 0.652E+01 0.157E+02   -.610E-01 0.365E-01 -.816E-03
   0.500E+02 0.168E+03 0.931E+03   -.661E+02 -.196E+03 -.963E+03   0.160E+02 0.289E+02 0.320E+02   0.568E-01 0.360E-01 0.494E-01
   0.500E+02 -.168E+03 0.931E+03   -.661E+02 0.196E+03 -.963E+03   0.160E+02 -.289E+02 0.320E+02   0.568E-01 -.360E-01 0.494E-01
   -.196E+03 0.213E+03 0.489E+03   0.226E+03 -.236E+03 -.472E+03   -.298E+02 0.228E+02 -.167E+02   -.738E-01 0.917E-02 -.109E+00
   -.196E+03 -.213E+03 0.489E+03   0.226E+03 0.236E+03 -.472E+03   -.298E+02 -.228E+02 -.167E+02   -.738E-01 -.917E-02 -.109E+00
   -.429E+01 -.144E+03 0.259E+03   0.984E+01 0.163E+03 -.227E+03   -.554E+01 -.196E+02 -.318E+02   0.240E-04 -.151E-01 -.152E-01
   -.429E+01 0.144E+03 0.259E+03   0.984E+01 -.163E+03 -.227E+03   -.554E+01 0.196E+02 -.318E+02   0.240E-04 0.151E-01 -.152E-01
   0.129E+03 0.112E+02 0.309E+03   -.149E+03 -.106E+01 -.284E+03   0.202E+02 -.101E+02 -.254E+02   0.105E+00 -.359E-01 -.144E+00
   0.129E+03 -.112E+02 0.309E+03   -.149E+03 0.106E+01 -.284E+03   0.202E+02 0.101E+02 -.254E+02   0.105E+00 0.359E-01 -.144E+00
   -.105E+02 0.266E-11 -.791E+03   -.121E+02 0.357E-14 0.765E+03   0.223E+02 0.000E+00 0.265E+02   0.131E+00 0.383E-12 -.487E-01
   0.450E+02 -.404E-11 -.862E+03   -.336E+02 -.143E-13 0.837E+03   -.114E+02 0.000E+00 0.255E+02   0.108E-01 0.199E-12 0.315E-03
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   0.557E+02 0.814E-13 0.131E+02   -.609E+02 -.102E-13 -.196E+02   0.521E+01 0.000E+00 0.630E+01   0.873E-03 0.726E-13 -.118E-01
 -----------------------------------------------------------------------------------------------
   0.162E+02 0.381E-10 -.224E+03   -.895E-12 -.344E-12 -.368E-11   -.166E+02 0.000E+00 0.230E+03   0.382E+00 0.403E-11 -.634E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.43007      8.02780      1.62453        -0.044244      0.000000     -0.081808
      4.30718      8.02780      5.44285         0.064800      0.000000     -0.022252
      5.31583     13.07273      4.18754         0.083995     -0.026143      0.109602
      5.31583      2.98287      4.18754         0.083995      0.026143      0.109602
      1.28542      0.00000      4.97862        -0.209165      0.000000     -0.215029
      2.27518      0.00000     -0.05782        -0.081175      0.000000     -0.065202
      2.95985      5.59340      1.13689         0.013354      0.017788     -0.009703
      2.95985     10.46220      1.13689         0.013354     -0.017788     -0.009703
      9.49160     11.91736      2.82211         0.113990      0.037112      0.052686
      9.49160      4.13824      2.82211         0.113990     -0.037112      0.052686
      1.26171     11.91397      8.51019         0.093053     -0.045107      0.131155
      1.26171      4.14163      8.51019         0.093053      0.045107      0.131155
      7.66757      0.00000      9.06799        -0.154552      0.000000     -0.340287
      3.17277      8.02780      9.09141         0.073671      0.000000      0.023950
      5.38430     12.73697      7.95769        -0.102639     -0.106380      0.125908
      5.38430      3.31863      7.95769        -0.102639      0.106380      0.125908
      8.45522     13.32202      7.26451         0.357077      0.291381     -0.328906
      8.45522      2.73358      7.26451         0.357077     -0.291381     -0.328906
      3.49221     10.79414      7.56211         0.179314      0.138497      0.025786
      3.49221      5.26146      7.56211         0.179314     -0.138497      0.025786
      9.34407      5.52648      0.54545        -0.110589      0.129438     -0.065671
      9.34407     10.52912      0.54545        -0.110589     -0.129438     -0.065671
      4.61330      2.75199      1.03931         0.028561     -0.051022      0.000232
      4.61330     13.30361      1.03931         0.028561      0.051022      0.000232
      1.08193      8.02780      5.43379         0.031368      0.000000     -0.037126
      8.28081      8.02780      9.93921        -0.077083      0.000000     -0.017191
      3.77962     14.32081      7.05619        -0.310390      0.003669     -0.156806
      3.77962      1.73479      7.05619        -0.310390     -0.003669     -0.156806
      7.05922      0.00000      4.71693        -0.141842      0.000000     -0.029013
     -0.15794      0.00000      2.14213         0.119005      0.000000     -0.011521
      5.49624      6.00751      3.60661         0.028143      0.118593     -0.018710
      5.49624     10.04809      3.60661         0.028143     -0.118593     -0.018710
      3.43268     11.65435      8.81557        -0.114712     -0.110149     -0.131585
      3.43268      4.40125      8.81557        -0.114712      0.110149     -0.131585
      8.96106     12.10247      8.00842        -0.313640     -0.094138     -0.186032
      8.96106      3.95313      8.00842        -0.313640      0.094138     -0.186032
      7.02398     13.12263      6.91027         0.210780      0.060600      0.137448
      7.02398      2.93297      6.91027         0.210780     -0.060600      0.137448
      8.54806     14.44562      8.30393        -0.211042      0.268121      0.172369
      8.54806      1.60998      8.30393        -0.211042     -0.268121      0.172369
      3.90912      9.41484      7.95956        -0.001876     -0.019312     -0.036340
      3.90912      6.64076      7.95956        -0.001876      0.019312     -0.036340
      2.12689     10.82463      6.98462        -0.053978      0.022389      0.126845
      2.12689      5.23097      6.98462        -0.053978     -0.022389      0.126845
      9.30533     13.67003      6.14047        -0.209898     -0.183051      0.261549
      9.30533      2.38557      6.14047        -0.209898      0.183051      0.261549
      4.53031     11.31390      6.65878         0.028236      0.161632      0.090158
      4.53031      4.74170      6.65878         0.028236     -0.161632      0.090158
      1.32300      8.02780      8.42193        -0.193684      0.000000      0.135538
      8.33335     10.93441      4.34281         0.029572      0.039234      0.023973
      8.33335      5.12119      4.34281         0.029572     -0.039234      0.023973
      1.44608     13.88986      9.06949        -0.061375     -0.043139     -0.028851
      1.44608      2.16574      9.06949        -0.061375      0.043139     -0.028851
      6.32949     11.05238      9.02341         0.155586      0.050409     -0.022456
      6.32949      5.00322      9.02341         0.155586     -0.050409     -0.022456
      1.59200     11.02760      3.99909        -0.051611     -0.030087     -0.005283
      1.59200      5.02800      3.99909        -0.051611      0.030087     -0.005283
      2.90574      8.02780      2.46427        -0.075483      0.000000     -0.023025
      5.03293      4.00683      0.40480        -0.158943      0.037180     -0.066030
      5.03293     12.04877      0.40480        -0.158943     -0.037180     -0.066030
      0.00348      4.04122      0.76418         0.024279      0.193786     -0.057090
      0.00348     12.01438      0.76418         0.024279     -0.193786     -0.057090
      0.74277      6.11271     -0.35853        -0.103554     -0.181331      0.161021
      0.74277      9.94289     -0.35853        -0.103554      0.181331      0.161021
      7.95829      5.79540      0.13345         0.219465     -0.045429     -0.090419
      7.95829     10.26020      0.13345         0.219465      0.045429     -0.090419
      4.01475      1.80378      0.08435        -0.025936      0.114277      0.158121
      4.01475     14.25182      0.08435        -0.025936     -0.114277      0.158121
      5.76527      2.11843      1.76707        -0.007660     -0.111262     -0.074598
      5.76527     13.93717      1.76707        -0.007660      0.111262     -0.074598
      9.53362      6.07684      1.98370         0.058179      0.002666      0.031598
      9.53362      9.97876      1.98370         0.058179     -0.002666      0.031598
      3.59006      3.08561      2.14680        -0.124032     -0.016062      0.082774
      3.59006     12.96999      2.14680        -0.124032      0.016062      0.082774
      4.82905      8.02780     10.44621        -0.088736      0.000000     -0.038743
      6.15555      0.00000     10.48163        -0.000780      0.000000      0.327572
     -0.59101      0.00000     10.52785         0.017362      0.000000      0.302991
      1.26866      2.54028      3.05375         0.064724      0.113128      0.190523
      1.26866     13.51532      3.05375         0.064724     -0.113128      0.190523
      5.61058     13.50137      9.82477         0.007591     -0.013210     -0.004443
      5.61058      2.55423      9.82477         0.007591      0.013210     -0.004443
      0.77019     10.57485      9.99060         0.054387      0.108603      0.027016
      0.77019      5.48075      9.99060         0.054387     -0.108603      0.027016
      7.96233      2.72743      2.86395         0.211550     -0.071958      0.120245
      7.96233     13.32817      2.86395         0.211550      0.071958      0.120245
      5.95103      0.00000      8.07401        -0.081949      0.000000     -0.175666
      1.18923      8.02780      7.40729         0.043373      0.000000     -0.185482
      0.42022      8.02780      8.84745         0.175139      0.000000     -0.135402
      7.37251     10.82544      4.08642         0.025429     -0.152574     -0.001648
      7.37251      5.23016      4.08642         0.025429      0.152574     -0.001648
      8.67804     10.02659      4.23449         0.015090     -0.019294      0.077946
      8.67804      6.02901      4.23449         0.015090      0.019294      0.077946
      2.17227     14.27216      8.50443         0.015508     -0.054772     -0.027026
      2.17227      1.78344      8.50443         0.015508      0.054772     -0.027026
      0.56482     14.29571      8.80115         0.140051     -0.072290     -0.037934
      0.56482      1.75989      8.80115         0.140051      0.072290     -0.037934
      7.27356     10.92728      8.78399        -0.075088      0.064549     -0.087385
      7.27356      5.12832      8.78399        -0.075088     -0.064549     -0.087385
      5.90391     10.17518      8.99213         0.048803      0.037075     -0.094977
      5.90391      5.88042      8.99213         0.048803     -0.037075     -0.094977
      1.41444     10.17968      4.46483         0.026635     -0.012822     -0.032851
      1.41444      5.87592      4.46483         0.026635      0.012822     -0.032851
      2.02574     11.59984      4.65570        -0.103940     -0.046803     -0.053019
      2.02574      4.45576      4.65570        -0.103940      0.046803     -0.053019
      2.20778      8.02780      3.15155         0.093124      0.000000     -0.100721
      3.77514      8.02780      2.90624         0.022927      0.000000     -0.046629
      4.67518      8.02780     11.41123         0.043844      0.000000      0.005691
      5.81715      8.02780     10.31253        -0.059248      0.000000     -0.051365
      5.34611      0.00000      8.85279         0.064303      0.000000     -0.014559
     -0.92880      0.00000     11.44049         0.412636      0.000000     -0.052588
      5.72592      0.00000     11.35231         0.329749      0.000000     -0.026197
      0.37904      0.00000     10.46729        -0.022014      0.000000      0.376148
      2.18335      2.72851      2.60917        -0.042538     -0.075950     -0.063522
      2.18335     13.32709      2.60917        -0.042538      0.075950     -0.063522
      0.88160      1.76955      2.57586        -0.007666     -0.122400     -0.078433
      0.88160     14.28605      2.57586        -0.007666      0.122400     -0.078433
      5.91708     12.81526     10.44689         0.013466      0.285726     -0.074920
      5.91708      3.24034     10.44689         0.013466     -0.285726     -0.074920
      5.82773     14.43210     10.14032         0.010020     -0.003860      0.126059
      5.82773      1.62350     10.14032         0.010020      0.003860      0.126059
      0.07751      9.87537      9.87152        -0.076453     -0.023887      0.106446
      0.07751      6.18023      9.87152        -0.076453      0.023887      0.106446
      1.36330     10.24911     10.69632        -0.046622      0.044782     -0.069783
      1.36330      5.80649     10.69632        -0.046622     -0.044782     -0.069783
      8.34368      1.82772      2.72310        -0.030975      0.073735      0.009073
      8.34368     14.22788      2.72310        -0.030975     -0.073735      0.009073
      7.16377      2.69550      2.23690        -0.092416     -0.000077     -0.132854
      7.16377     13.36010      2.23690        -0.092416      0.000077     -0.132854
      6.90280      0.00000      5.98859         0.096427      0.000000      0.032742
      5.33053      0.00000      7.31450         0.003696      0.000000     -0.157336
 -----------------------------------------------------------------------------------
    total drift:                               -0.003954      0.000000     -0.043596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.7161684628 eV

  energy  without entropy=     -669.6734425413  energy(sigma->0) =     -669.69480550
 
 d Force = 0.5758575E-01[ 0.455E-01, 0.696E-01]  d Energy = 0.5833380E-01-0.748E-03
 d Force = 0.1799632E+02[ 0.182E+02, 0.178E+02]  d Ewald  = 0.1799618E+02 0.132E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.058334  1 .order   -0.057586   -0.069626   -0.045545
  (g-gl).g = 0.436E+00      g.g   = 0.446E+00  gl.gl    = 0.329E+00
 g(Force)  = 0.446E+00   g(Stress)= 0.000E+00 ortho     =-0.235E-01
 gamma     =   1.32465
 trial     =   0.16798
 opt step  =   0.48568  (harmonic =   0.48568) maximal distance =0.06225185
 next E    =  -669.758492   (d E  =  -0.10066)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8511969E-01  (-0.6144543E+01)
 number of electron     559.9999969 magnetization 
 augmentation part       34.7086727 magnetization 

  free energy =  -0.661419488914E+03  energy without entropy=  -0.661389061857E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2508427E+00  (-0.2955385E+00)
 number of electron     559.9999967 magnetization 
 augmentation part       34.4324521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3864
  0.3864

  free energy =  -0.661670331579E+03  energy without entropy=  -0.661606294132E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6978808E-01  (-0.2129330E+00)
 number of electron     559.9999968 magnetization 
 augmentation part       34.7690052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5577
  0.8978  0.2175

  free energy =  -0.661600543498E+03  energy without entropy=  -0.661591788593E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1166909E-01  (-0.5924088E-01)
 number of electron     559.9999970 magnetization 
 augmentation part       34.5515791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4377
  0.9295  0.2322  0.1515

  free energy =  -0.661612212589E+03  energy without entropy=  -0.661569149734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.5258840E-01  (-0.2804713E-01)
 number of electron     559.9999969 magnetization 
 augmentation part       34.6957554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7441
  1.6152  0.9448  0.2776  0.1388

  free energy =  -0.661559624193E+03  energy without entropy=  -0.661528763007E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4269636E-02  (-0.1593095E-01)
 number of electron     559.9999968 magnetization 
 augmentation part       34.5813762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  1.9291  1.0279  0.6074  0.2959  0.1377

  free energy =  -0.661555354557E+03  energy without entropy=  -0.661508584184E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.6777546E-02  (-0.7449609E-02)
 number of electron     559.9999968 magnetization 
 augmentation part       34.6632030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8380
  2.2084  0.9214  0.7331  0.7331  0.2946  0.1377

  free energy =  -0.661548577011E+03  energy without entropy=  -0.661510094037E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.4696771E-03  (-0.4925202E-03)
 number of electron     559.9999968 magnetization 
 augmentation part       34.6632030 magnetization 

  free energy =  -0.661549046688E+03  energy without entropy=  -0.661505528563E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4253       2 -39.1457       3 -38.3733       4 -38.3733       5 -39.8793
       6 -37.8230       7 -37.2128       8 -37.2128       9 -41.6454      10 -41.6454
      11 -44.7001      12 -44.7001      13 -44.5123      14 -45.0355      15 -44.3582
      16 -44.3582      17 -99.6558      18 -99.6558      19-100.0942      20-100.0942
      21 -95.9694      22 -95.9694      23 -96.0311      24 -96.0311      25 -96.9427
      26 -98.2380      27 -98.0866      28 -98.0866      29 -99.0529      30 -96.3838
      31 -95.8589      32 -95.8589      33 -79.6699      34 -79.6699      35 -79.3750
      36 -79.3750      37 -79.4370      38 -79.4370      39 -79.4770      40 -79.4770
      41 -79.9981      42 -79.9981      43 -79.6483      44 -79.6483      45 -78.7918
      46 -78.7918      47 -79.5430      48 -79.5430      49 -79.9022      50 -78.0641
      51 -78.0641      52 -80.2972      53 -80.2972      54 -80.5306      55 -80.5306
      56 -78.4198      57 -78.4198      58 -77.8399      59 -75.4396      60 -75.4396
      61 -75.7653      62 -75.7653      63 -75.5926      64 -75.5926      65 -75.5501
      66 -75.5501      67 -75.6558      68 -75.6558      69 -75.7803      70 -75.7803
      71 -75.8310      72 -75.8310      73 -75.9429      74 -75.9429      75 -81.3881
      76 -79.1137      77 -81.5962      78 -77.5692      79 -77.5692      80 -80.3556
      81 -80.3556      82 -81.0381      83 -81.0381      84 -77.3412      85 -77.3412
      86 -80.3493      87 -42.3822      88 -43.3558      89 -41.2538      90 -41.2538
      91 -41.9773      92 -41.9773      93 -43.5479      94 -43.5479      95 -43.5060
      96 -43.5060      97 -43.9846      98 -43.9846      99 -44.2965     100 -44.2965
     101 -41.9730     102 -41.9730     103 -42.3603     104 -42.3603     105 -41.7055
     106 -41.8480     107 -45.0457     108 -44.4973     109 -43.9499     110 -45.5276
     111 -43.8284     112 -45.4518     113 -40.1103     114 -40.1103     115 -41.2678
     116 -41.2678     117 -44.3294     118 -44.3294     119 -43.3262     120 -43.3262
     121 -44.2115     122 -44.2115     123 -44.8391     124 -44.8391     125 -41.1759
     126 -41.1759     127 -40.0119     128 -40.0119     129 -42.6965     130 -43.8207
 
 
 
 E-fermi :  -1.8654     XC(G=0):  -4.2139     alpha+bet : -3.1975

 Fermi energy:        -1.8654339101

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5638      2.00000
      2     -31.8772      2.00000
      3     -31.1066      2.00000
      4     -31.1066      2.00000
      5     -30.5451      2.00000
      6     -30.1378      2.00000
      7     -29.9395      2.00000
      8     -29.9383      2.00000
      9     -28.6308      2.00000
     10     -28.6226      2.00000
     11     -27.9747      2.00000
     12     -27.9703      2.00000
     13     -26.2730      2.00000
     14     -25.8633      2.00000
     15     -25.6171      2.00000
     16     -25.6086      2.00000
     17     -25.2582      2.00000
     18     -25.1981      2.00000
     19     -25.1663      2.00000
     20     -24.8915      2.00000
     21     -24.8887      2.00000
     22     -24.8724      2.00000
     23     -24.8711      2.00000
     24     -24.6225      2.00000
     25     -24.5768      2.00000
     26     -24.4743      2.00000
     27     -24.4176      2.00000
     28     -24.3686      2.00000
     29     -24.3682      2.00000
     30     -24.3429      2.00000
     31     -24.3428      2.00000
     32     -24.3221      2.00000
     33     -24.1001      2.00000
     34     -24.0986      2.00000
     35     -23.9796      2.00000
     36     -23.9774      2.00000
     37     -23.7914      2.00000
     38     -23.7905      2.00000
     39     -23.6700      2.00000
     40     -23.6396      2.00000
     41     -23.1031      2.00000
     42     -23.1015      2.00000
     43     -23.0551      2.00000
     44     -22.7348      2.00000
     45     -22.7345      2.00000
     46     -22.5361      2.00000
     47     -22.1586      2.00000
     48     -22.1509      2.00000
     49     -21.9598      2.00000
     50     -21.9577      2.00000
     51     -20.3543      2.00000
     52     -20.3504      2.00000
     53     -20.3266      2.00000
     54     -20.3251      2.00000
     55     -20.2481      2.00000
     56     -20.2459      2.00000
     57     -20.1880      2.00000
     58     -20.1868      2.00000
     59     -20.0574      2.00000
     60     -20.0565      2.00000
     61     -19.8804      2.00000
     62     -19.8757      2.00000
     63     -19.1514      2.00000
     64     -17.7967      2.00000
     65     -17.6955      2.00000
     66     -17.6469      2.00000
     67     -16.4908      2.00000
     68     -16.1997      2.00000
     69     -16.0747      2.00000
     70     -15.9951      2.00000
     71     -15.8071      2.00000
     72     -15.7184      2.00000
     73     -15.6642      2.00000
     74     -15.4289      2.00000
     75     -15.1471      2.00000
     76     -15.1463      2.00000
     77     -14.6661      2.00000
     78     -14.6585      2.00000
     79     -14.6537      2.00000
     80     -14.6002      2.00000
     81     -14.5997      2.00000
     82     -14.5515      2.00000
     83     -14.5494      2.00000
     84     -14.2941      2.00000
     85     -14.1343      2.00000
     86     -14.0702      2.00000
     87     -14.0423      2.00000
     88     -14.0329      2.00000
     89     -14.0129      2.00000
     90     -13.9334      2.00000
     91     -13.7231      2.00000
     92     -13.6884      2.00000
     93     -13.6337      2.00000
     94     -13.5715      2.00000
     95     -13.5273      2.00000
     96     -13.5204      2.00000
     97     -13.4702      2.00000
     98     -13.4605      2.00000
     99     -13.4444      2.00000
    100     -13.4434      2.00000
    101     -13.4237      2.00000
    102     -13.3765      2.00000
    103     -13.3736      2.00000
    104     -13.3659      2.00000
    105     -13.0937      2.00000
    106     -13.0927      2.00000
    107     -12.8594      2.00000
    108     -12.8384      2.00000
    109     -12.7745      2.00000
    110     -12.3180      2.00000
    111     -12.0408      2.00000
    112     -11.9434      2.00000
    113     -11.7038      2.00000
    114     -11.6607      2.00000
    115     -11.5942      2.00000
    116     -11.5088      2.00000
    117     -11.5003      2.00000
    118     -11.4929      2.00000
    119     -11.3069      2.00000
    120     -11.2804      2.00000
    121     -11.1290      2.00000
    122     -11.0688      2.00000
    123     -10.8863      2.00000
    124     -10.8399      2.00000
    125     -10.8342      2.00000
    126     -10.7897      2.00000
    127     -10.6286      2.00000
    128     -10.6222      2.00000
    129     -10.5265      2.00000
    130     -10.5121      2.00000
    131     -10.4782      2.00000
    132     -10.4705      2.00000
    133     -10.3428      2.00000
    134     -10.3383      2.00000
    135     -10.2827      2.00000
    136     -10.2047      2.00000
    137     -10.1458      2.00000
    138      -9.9784      2.00000
    139      -9.8532      2.00000
    140      -9.8336      2.00000
    141      -9.7735      2.00000
    142      -9.7400      2.00000
    143      -9.6387      2.00000
    144      -9.6169      2.00000
    145      -9.5971      2.00000
    146      -9.5862      2.00000
    147      -9.4216      2.00000
    148      -9.4053      2.00000
    149      -9.2421      2.00000
    150      -9.0865      2.00000
    151      -9.0852      2.00000
    152      -8.7588      2.00000
    153      -8.7097      2.00000
    154      -8.5612      2.00000
    155      -8.5495      2.00000
    156      -8.4410      2.00000
    157      -8.4045      2.00000
    158      -8.3717      2.00000
    159      -8.3131      2.00000
    160      -8.2702      2.00000
    161      -8.1655      2.00000
    162      -8.1424      2.00000
    163      -8.0689      2.00000
    164      -8.0614      2.00000
    165      -7.9921      2.00000
    166      -7.9729      2.00000
    167      -7.9319      2.00000
    168      -7.9207      2.00000
    169      -7.8876      2.00000
    170      -7.8726      2.00000
    171      -7.7898      2.00000
    172      -7.7715      2.00000
    173      -7.7588      2.00000
    174      -7.7195      2.00000
    175      -7.7040      2.00000
    176      -7.6897      2.00000
    177      -7.6661      2.00000
    178      -7.5542      2.00000
    179      -7.5518      2.00000
    180      -7.4830      2.00000
    181      -7.4534      2.00000
    182      -7.4009      2.00000
    183      -7.3748      2.00000
    184      -7.3227      2.00000
    185      -7.2581      2.00000
    186      -7.2440      2.00000
    187      -7.2385      2.00000
    188      -7.2243      2.00000
    189      -7.2081      2.00000
    190      -7.1819      2.00000
    191      -7.1590      2.00000
    192      -7.1326      2.00000
    193      -7.0786      2.00000
    194      -7.0621      2.00000
    195      -7.0231      2.00000
    196      -7.0119      2.00000
    197      -6.7827      2.00000
    198      -6.7477      2.00000
    199      -6.7173      2.00000
    200      -6.6727      2.00000
    201      -6.6359      2.00000
    202      -6.6271      2.00000
    203      -6.5465      2.00000
    204      -6.5232      2.00000
    205      -6.4922      2.00000
    206      -6.3875      2.00000
    207      -6.3696      2.00000
    208      -6.3264      2.00000
    209      -6.2354      2.00000
    210      -6.2308      2.00000
    211      -6.2132      2.00000
    212      -6.1658      2.00000
    213      -6.1172      2.00000
    214      -6.0481      2.00000
    215      -6.0199      2.00000
    216      -5.9743      2.00000
    217      -5.9559      2.00000
    218      -5.9026      2.00000
    219      -5.8813      2.00000
    220      -5.8197      2.00000
    221      -5.7249      2.00000
    222      -5.6832      2.00000
    223      -5.6617      2.00000
    224      -5.6467      2.00000
    225      -5.5089      2.00000
    226      -5.4972      2.00000
    227      -5.4787      2.00000
    228      -5.4191      2.00000
    229      -5.2799      2.00000
    230      -5.2702      2.00000
    231      -5.1586      2.00000
    232      -5.1497      2.00000
    233      -5.1189      2.00000
    234      -4.8602      2.00000
    235      -4.7848      2.00000
    236      -4.7423      2.00000
    237      -4.7333      2.00000
    238      -4.6156      2.00000
    239      -4.6024      2.00000
    240      -4.6002      2.00000
    241      -4.5416      2.00000
    242      -4.3859      2.00000
    243      -4.3743      2.00000
    244      -4.3598      2.00000
    245      -4.3240      2.00000
    246      -4.1998      2.00000
    247      -4.1722      2.00000
    248      -4.1511      2.00000
    249      -4.1043      2.00000
    250      -4.1043      2.00000
    251      -4.0657      2.00000
    252      -4.0290      2.00000
    253      -3.9975      2.00000
    254      -3.9501      2.00000
    255      -3.9180      2.00000
    256      -3.8949      2.00000
    257      -3.8459      2.00000
    258      -3.8316      2.00000
    259      -3.7908      2.00000
    260      -3.7781      2.00000
    261      -3.7759      2.00000
    262      -3.7052      2.00000
    263      -3.6781      2.00000
    264      -3.6252      2.00000
    265      -3.5998      2.00000
    266      -3.5468      2.00000
    267      -3.5139      2.00000
    268      -3.4094      2.00000
    269      -2.3651      2.00000
    270      -2.3022      2.00000
    271      -2.2888      2.00000
    272      -2.2547      2.00000
    273      -2.1365      2.00000
    274      -2.1172      2.00000
    275      -2.0303      2.00000
    276      -2.0203      1.99999
    277      -1.9848      1.99926
    278      -1.9444      1.97453
    279      -1.9273      1.92001
    280      -1.8882      1.47979
    281      -1.8720      1.14741
    282      -0.8668      0.00000
    283      -0.2227      0.00000
    284       0.1121      0.00000
    285       0.3158      0.00000
    286       0.5569      0.00000
    287       0.6749      0.00000
    288       0.7492      0.00000
    289       0.7913      0.00000
    290       1.2183      0.00000
    291       1.2228      0.00000
    292       1.4614      0.00000
    293       1.4831      0.00000
    294       1.5477      0.00000
    295       1.7150      0.00000
    296       1.9051      0.00000
    297       1.9444      0.00000
    298       1.9730      0.00000
    299       2.0059      0.00000
    300       2.1366      0.00000
    301       2.2462      0.00000
    302       2.3357      0.00000
    303       2.3534      0.00000
    304       2.3753      0.00000
    305       2.5068      0.00000
    306       2.5494      0.00000
    307       2.5539      0.00000
    308       2.5761      0.00000
    309       2.6601      0.00000
    310       2.6710      0.00000
    311       2.7386      0.00000
    312       2.8117      0.00000
    313       2.8492      0.00000
    314       2.8630      0.00000
    315       2.9007      0.00000
    316       3.0423      0.00000
    317       3.0665      0.00000
    318       3.0898      0.00000
    319       3.1234      0.00000
    320       3.1399      0.00000
    321       3.1427      0.00000
    322       3.1532      0.00000
    323       3.2597      0.00000
    324       3.2939      0.00000
    325       3.3249      0.00000
    326       3.3318      0.00000
    327       3.3458      0.00000
    328       3.4332      0.00000
    329       3.4838      0.00000
    330       3.4928      0.00000
    331       3.5416      0.00000
    332       3.5903      0.00000
    333       3.5995      0.00000
    334       3.6578      0.00000
    335       3.6947      0.00000
    336       3.7355      0.00000
    337       3.7444      0.00000
    338       3.7955      0.00000
    339       3.7957      0.00000
    340       3.8249      0.00000
    341       3.8878      0.00000
    342       3.9085      0.00000
    343       3.9455      0.00000
    344       3.9577      0.00000
    345       3.9606      0.00000
    346       4.0267      0.00000
    347       4.0736      0.00000
    348       4.1008      0.00000
    349       4.1095      0.00000
    350       4.1444      0.00000
    351       4.1951      0.00000
    352       4.2212      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5638      2.00000
      2     -31.8772      2.00000
      3     -31.1066      2.00000
      4     -31.1066      2.00000
      5     -30.5451      2.00000
      6     -30.1378      2.00000
      7     -29.9395      2.00000
      8     -29.9383      2.00000
      9     -28.6307      2.00000
     10     -28.6225      2.00000
     11     -27.9748      2.00000
     12     -27.9704      2.00000
     13     -26.2730      2.00000
     14     -25.8632      2.00000
     15     -25.6172      2.00000
     16     -25.6087      2.00000
     17     -25.2582      2.00000
     18     -25.1980      2.00000
     19     -25.1662      2.00000
     20     -24.8914      2.00000
     21     -24.8872      2.00000
     22     -24.8740      2.00000
     23     -24.8714      2.00000
     24     -24.6222      2.00000
     25     -24.5764      2.00000
     26     -24.4740      2.00000
     27     -24.4172      2.00000
     28     -24.3686      2.00000
     29     -24.3682      2.00000
     30     -24.3427      2.00000
     31     -24.3426      2.00000
     32     -24.3221      2.00000
     33     -24.1006      2.00000
     34     -24.0990      2.00000
     35     -23.9793      2.00000
     36     -23.9772      2.00000
     37     -23.7916      2.00000
     38     -23.7907      2.00000
     39     -23.6699      2.00000
     40     -23.6396      2.00000
     41     -23.1032      2.00000
     42     -23.1016      2.00000
     43     -23.0551      2.00000
     44     -22.7348      2.00000
     45     -22.7345      2.00000
     46     -22.5360      2.00000
     47     -22.1746      2.00000
     48     -22.1668      2.00000
     49     -21.9414      2.00000
     50     -21.9394      2.00000
     51     -20.3542      2.00000
     52     -20.3503      2.00000
     53     -20.3247      2.00000
     54     -20.3233      2.00000
     55     -20.2479      2.00000
     56     -20.2457      2.00000
     57     -20.1865      2.00000
     58     -20.1854      2.00000
     59     -20.0646      2.00000
     60     -20.0633      2.00000
     61     -19.8804      2.00000
     62     -19.8757      2.00000
     63     -19.1514      2.00000
     64     -17.7974      2.00000
     65     -17.6953      2.00000
     66     -17.6474      2.00000
     67     -16.4906      2.00000
     68     -16.1995      2.00000
     69     -16.0746      2.00000
     70     -15.9953      2.00000
     71     -15.8069      2.00000
     72     -15.7189      2.00000
     73     -15.6641      2.00000
     74     -15.4294      2.00000
     75     -15.1470      2.00000
     76     -15.1452      2.00000
     77     -14.6637      2.00000
     78     -14.6583      2.00000
     79     -14.6548      2.00000
     80     -14.5984      2.00000
     81     -14.5980      2.00000
     82     -14.5516      2.00000
     83     -14.5496      2.00000
     84     -14.2862      2.00000
     85     -14.1343      2.00000
     86     -14.0755      2.00000
     87     -14.0368      2.00000
     88     -14.0133      2.00000
     89     -13.9942      2.00000
     90     -13.9711      2.00000
     91     -13.7304      2.00000
     92     -13.6889      2.00000
     93     -13.6340      2.00000
     94     -13.5707      2.00000
     95     -13.5269      2.00000
     96     -13.5205      2.00000
     97     -13.4681      2.00000
     98     -13.4612      2.00000
     99     -13.4469      2.00000
    100     -13.4432      2.00000
    101     -13.4202      2.00000
    102     -13.3764      2.00000
    103     -13.3738      2.00000
    104     -13.3658      2.00000
    105     -13.0768      2.00000
    106     -13.0747      2.00000
    107     -12.8870      2.00000
    108     -12.8679      2.00000
    109     -12.7675      2.00000
    110     -12.3197      2.00000
    111     -12.0265      2.00000
    112     -11.9703      2.00000
    113     -11.7074      2.00000
    114     -11.6561      2.00000
    115     -11.6538      2.00000
    116     -11.5910      2.00000
    117     -11.4639      2.00000
    118     -11.4327      2.00000
    119     -11.2731      2.00000
    120     -11.2379      2.00000
    121     -11.0933      2.00000
    122     -11.0502      2.00000
    123     -10.8900      2.00000
    124     -10.8391      2.00000
    125     -10.7055      2.00000
    126     -10.6889      2.00000
    127     -10.6507      2.00000
    128     -10.6441      2.00000
    129     -10.5231      2.00000
    130     -10.5052      2.00000
    131     -10.4780      2.00000
    132     -10.4660      2.00000
    133     -10.3411      2.00000
    134     -10.3336      2.00000
    135     -10.2860      2.00000
    136     -10.2150      2.00000
    137     -10.2012      2.00000
    138     -10.1432      2.00000
    139     -10.0797      2.00000
    140      -9.9660      2.00000
    141      -9.8545      2.00000
    142      -9.8325      2.00000
    143      -9.6383      2.00000
    144      -9.6375      2.00000
    145      -9.5985      2.00000
    146      -9.5456      2.00000
    147      -9.4189      2.00000
    148      -9.0564      2.00000
    149      -9.0476      2.00000
    150      -9.0339      2.00000
    151      -9.0225      2.00000
    152      -8.7922      2.00000
    153      -8.7612      2.00000
    154      -8.4896      2.00000
    155      -8.4553      2.00000
    156      -8.4165      2.00000
    157      -8.3953      2.00000
    158      -8.3945      2.00000
    159      -8.3503      2.00000
    160      -8.3277      2.00000
    161      -8.2325      2.00000
    162      -8.1817      2.00000
    163      -8.1721      2.00000
    164      -8.0941      2.00000
    165      -8.0705      2.00000
    166      -8.0384      2.00000
    167      -7.9091      2.00000
    168      -7.9048      2.00000
    169      -7.8466      2.00000
    170      -7.8056      2.00000
    171      -7.7637      2.00000
    172      -7.7252      2.00000
    173      -7.7158      2.00000
    174      -7.6704      2.00000
    175      -7.6655      2.00000
    176      -7.6345      2.00000
    177      -7.6330      2.00000
    178      -7.6074      2.00000
    179      -7.5966      2.00000
    180      -7.5633      2.00000
    181      -7.5000      2.00000
    182      -7.3711      2.00000
    183      -7.3607      2.00000
    184      -7.2952      2.00000
    185      -7.2810      2.00000
    186      -7.2548      2.00000
    187      -7.2451      2.00000
    188      -7.2168      2.00000
    189      -7.2156      2.00000
    190      -7.1869      2.00000
    191      -7.1615      2.00000
    192      -7.1315      2.00000
    193      -7.0859      2.00000
    194      -7.0805      2.00000
    195      -7.0259      2.00000
    196      -7.0135      2.00000
    197      -6.7703      2.00000
    198      -6.7504      2.00000
    199      -6.7173      2.00000
    200      -6.6592      2.00000
    201      -6.6376      2.00000
    202      -6.6269      2.00000
    203      -6.5454      2.00000
    204      -6.5166      2.00000
    205      -6.4823      2.00000
    206      -6.3823      2.00000
    207      -6.3712      2.00000
    208      -6.3588      2.00000
    209      -6.2650      2.00000
    210      -6.2386      2.00000
    211      -6.2008      2.00000
    212      -6.1594      2.00000
    213      -6.1149      2.00000
    214      -6.0568      2.00000
    215      -6.0171      2.00000
    216      -5.9749      2.00000
    217      -5.9580      2.00000
    218      -5.8775      2.00000
    219      -5.8734      2.00000
    220      -5.8232      2.00000
    221      -5.7019      2.00000
    222      -5.6823      2.00000
    223      -5.6807      2.00000
    224      -5.6646      2.00000
    225      -5.5083      2.00000
    226      -5.4788      2.00000
    227      -5.4691      2.00000
    228      -5.4156      2.00000
    229      -5.2636      2.00000
    230      -5.2521      2.00000
    231      -5.1603      2.00000
    232      -5.1400      2.00000
    233      -5.1098      2.00000
    234      -4.8583      2.00000
    235      -4.8107      2.00000
    236      -4.7897      2.00000
    237      -4.7611      2.00000
    238      -4.6495      2.00000
    239      -4.6218      2.00000
    240      -4.6012      2.00000
    241      -4.5358      2.00000
    242      -4.3734      2.00000
    243      -4.3708      2.00000
    244      -4.3309      2.00000
    245      -4.2979      2.00000
    246      -4.2042      2.00000
    247      -4.1575      2.00000
    248      -4.1304      2.00000
    249      -4.1163      2.00000
    250      -4.1096      2.00000
    251      -4.0748      2.00000
    252      -4.0268      2.00000
    253      -4.0061      2.00000
    254      -3.9411      2.00000
    255      -3.9082      2.00000
    256      -3.8971      2.00000
    257      -3.8436      2.00000
    258      -3.8379      2.00000
    259      -3.8216      2.00000
    260      -3.8184      2.00000
    261      -3.7760      2.00000
    262      -3.7282      2.00000
    263      -3.6859      2.00000
    264      -3.6328      2.00000
    265      -3.6023      2.00000
    266      -3.5430      2.00000
    267      -3.5141      2.00000
    268      -3.4149      2.00000
    269      -2.3651      2.00000
    270      -2.3010      2.00000
    271      -2.2858      2.00000
    272      -2.2543      2.00000
    273      -2.1143      2.00000
    274      -2.0973      2.00000
    275      -2.0353      2.00000
    276      -2.0230      1.99999
    277      -1.9922      1.99966
    278      -1.9481      1.98067
    279      -1.9307      1.93500
    280      -1.8930      1.56370
    281      -1.6936      0.00000
    282      -0.6937      0.00000
    283      -0.3008      0.00000
    284      -0.0930      0.00000
    285      -0.0678      0.00000
    286       0.4117      0.00000
    287       0.7714      0.00000
    288       0.9131      0.00000
    289       1.0890      0.00000
    290       1.1622      0.00000
    291       1.3349      0.00000
    292       1.4799      0.00000
    293       1.5048      0.00000
    294       1.5503      0.00000
    295       1.7790      0.00000
    296       1.7858      0.00000
    297       1.9875      0.00000
    298       2.0343      0.00000
    299       2.0670      0.00000
    300       2.2103      0.00000
    301       2.2612      0.00000
    302       2.3203      0.00000
    303       2.3626      0.00000
    304       2.4247      0.00000
    305       2.5200      0.00000
    306       2.5517      0.00000
    307       2.5928      0.00000
    308       2.6374      0.00000
    309       2.6895      0.00000
    310       2.7411      0.00000
    311       2.7694      0.00000
    312       2.8487      0.00000
    313       2.8974      0.00000
    314       2.9255      0.00000
    315       2.9373      0.00000
    316       2.9820      0.00000
    317       3.0200      0.00000
    318       3.0236      0.00000
    319       3.0774      0.00000
    320       3.1007      0.00000
    321       3.1293      0.00000
    322       3.1453      0.00000
    323       3.1881      0.00000
    324       3.2698      0.00000
    325       3.3093      0.00000
    326       3.3701      0.00000
    327       3.3948      0.00000
    328       3.4047      0.00000
    329       3.4412      0.00000
    330       3.4932      0.00000
    331       3.5321      0.00000
    332       3.5834      0.00000
    333       3.6062      0.00000
    334       3.6147      0.00000
    335       3.6753      0.00000
    336       3.6859      0.00000
    337       3.7014      0.00000
    338       3.7522      0.00000
    339       3.7864      0.00000
    340       3.8156      0.00000
    341       3.8490      0.00000
    342       3.8725      0.00000
    343       3.9115      0.00000
    344       3.9271      0.00000
    345       3.9276      0.00000
    346       3.9689      0.00000
    347       4.0175      0.00000
    348       4.0339      0.00000
    349       4.0479      0.00000
    350       4.0834      0.00000
    351       4.1124      0.00000
    352       4.2119      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.644  -0.313   0.000  -0.003   0.003   0.000  -0.003   0.002
 -0.313  -1.853   0.000  -0.004   0.004   0.000  -0.004   0.004
  0.000   0.000 -17.285  -0.000   0.000 -17.019  -0.000   0.000
 -0.003  -0.004  -0.000 -17.300  -0.004  -0.000 -17.035  -0.004
  0.003   0.004   0.000  -0.004 -17.300   0.000  -0.004 -17.034
  0.000   0.000 -17.019  -0.000   0.000 -16.751  -0.000   0.000
 -0.003  -0.004  -0.000 -17.035  -0.004  -0.000 -16.766  -0.004
  0.002   0.004   0.000  -0.004 -17.034   0.000  -0.004 -16.765
  0.000   0.000   0.003  -0.000   0.000   0.003  -0.000   0.000
 -0.000  -0.000  -0.004   0.000  -0.000  -0.004   0.000  -0.000
 -0.004  -0.001  -0.000  -0.005  -0.002  -0.000  -0.005  -0.002
 -0.003  -0.001  -0.000   0.003  -0.003  -0.000   0.003  -0.003
 -0.006  -0.001  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.066   0.065   0.000   0.067  -0.066   0.000   0.000   0.003   0.002   0.004
 -0.006   0.199   0.000   0.113  -0.198   0.000  -0.078   0.157   0.000   0.000  -0.009  -0.010  -0.013
  0.000   0.000   3.834   0.000   0.000  -1.725   0.000   0.000  -0.064   0.067   0.000   0.000   0.000
 -0.066   0.113   0.000   2.723  -0.326   0.000  -0.795   0.279   0.000   0.000   0.019  -0.016  -0.044
  0.065  -0.198   0.000  -0.326   2.741   0.000   0.279  -0.803   0.000   0.000   0.033  -0.016  -0.009
  0.000   0.000  -1.725   0.000   0.000   1.631   0.000   0.000   0.052  -0.053   0.000   0.000   0.000
  0.067  -0.078   0.000  -0.795   0.279   0.000   0.875  -0.233   0.000   0.000  -0.008   0.010   0.038
 -0.066   0.157   0.000   0.279  -0.803   0.000  -0.233   0.874   0.000   0.000  -0.025   0.019   0.002
  0.000   0.000  -0.064   0.000   0.000   0.052   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.067   0.000   0.000  -0.053   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.009   0.000   0.019   0.033   0.000  -0.008  -0.025   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.010   0.000  -0.016  -0.016   0.000   0.010   0.019   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.013   0.000  -0.044  -0.009   0.000   0.038   0.002   0.000   0.000  -0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196638
  Edisp (eV):   -8.21021

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89177.87246 88160.53266-99789.61981     0.00000     0.00000   295.57586
  Hartree 98296.20374 97928.33444-86346.78701    -0.00000    -0.00000   232.94854
  E(xc)   -2501.21203 -2504.60812 -2506.09227    -0.00000     0.00000     0.25827
  Local  ************************178403.33865    -0.00000     0.00000  -512.29485
  n-local  -661.07935  -679.13374  -682.42504     0.00000    -0.00000    -2.28231
  augment   149.78361   159.28906   162.53205     0.00000    -0.00000    -1.88141
  Kinetic 10098.66638 10281.20893 10293.14201     0.00000    -0.00000   -10.71803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.42975    -8.77255    -6.99109     0.00000     0.00000     0.14048
  -------------------------------------------------------------------------------------
  Total     -12.15346    -0.33260    -4.25458     0.00000     0.00000     1.74655
  in kB      -5.28484    -0.14463    -1.85007     0.00000     0.00000     0.75947
  external pressure =       -2.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E+03 -.793E-12 0.731E+03   -.191E+03 0.106E-12 -.733E+03   -.169E+01 0.000E+00 0.157E+01   -.748E-01 -.183E-11 -.169E+00
   -.146E+03 0.127E-11 -.234E+02   0.147E+03 0.723E-12 0.215E+02   -.924E+00 0.000E+00 0.234E+01   0.360E-01 -.938E-12 -.548E+00
   0.318E+02 -.576E+02 0.115E+03   -.319E+02 0.567E+02 -.119E+03   0.514E-01 0.801E+00 0.432E+01   0.326E-01 0.114E+00 -.613E+00
   0.318E+02 0.576E+02 0.115E+03   -.319E+02 -.567E+02 -.119E+03   0.514E-01 -.801E+00 0.432E+01   0.326E-01 -.114E+00 -.613E+00
   -.118E+03 0.567E-13 0.397E+02   0.116E+03 -.148E-12 -.415E+02   0.135E+01 0.000E+00 0.202E+01   -.150E-01 0.365E-12 -.392E+00
   0.165E+03 -.108E-11 0.115E+04   -.161E+03 -.542E-13 -.115E+04   -.387E+01 0.000E+00 -.112E+01   0.428E+00 0.567E-12 0.653E-01
   -.122E+03 -.119E+03 0.982E+03   0.122E+03 0.119E+03 -.982E+03   0.170E+00 0.914E+00 0.132E+00   0.248E+00 -.267E+00 -.193E+00
   -.122E+03 0.119E+03 0.982E+03   0.122E+03 -.119E+03 -.982E+03   0.170E+00 -.914E+00 0.132E+00   0.248E+00 0.267E+00 -.193E+00
   0.723E+01 -.178E+02 0.942E+02   -.759E+01 0.177E+02 -.959E+02   0.478E+00 0.111E+00 0.167E+01   -.913E-02 0.208E-01 -.621E-01
   0.723E+01 0.178E+02 0.942E+02   -.759E+01 -.177E+02 -.959E+02   0.478E+00 -.111E+00 0.167E+01   -.913E-02 -.208E-01 -.621E-01
   0.794E+01 0.662E+00 -.195E+03   -.887E+01 -.657E+00 0.195E+03   0.108E+01 -.153E+00 0.316E+00   -.152E-01 0.708E-01 -.861E-01
   0.794E+01 -.662E+00 -.195E+03   -.887E+01 0.657E+00 0.195E+03   0.108E+01 0.153E+00 0.316E+00   -.152E-01 -.708E-01 -.861E-01
   -.715E+01 -.258E-12 -.215E+03   0.744E+01 0.903E-12 0.214E+03   -.296E+00 0.000E+00 0.424E+00   0.156E-02 0.802E-13 -.504E-01
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   -.239E+02 -.778E+02 0.786E+02   0.270E+02 0.853E+02 -.797E+02   -.304E+01 -.735E+01 0.107E+01   -.217E-01 0.193E-02 -.341E-01
   0.250E+02 0.319E+01 0.120E+03   -.300E+02 -.334E+01 -.124E+03   0.507E+01 0.125E+00 0.404E+01   -.570E-01 -.133E-01 -.483E-01
   0.250E+02 -.319E+01 0.120E+03   -.300E+02 0.334E+01 -.124E+03   0.507E+01 -.125E+00 0.404E+01   -.570E-01 0.133E-01 -.483E-01
   0.977E+01 0.708E-14 -.443E+02   -.101E+02 0.143E-13 0.491E+02   0.427E+00 0.000E+00 -.503E+01   0.541E-03 -.305E-13 -.419E-01
   0.556E+02 0.850E-13 0.130E+02   -.609E+02 0.282E-12 -.197E+02   0.528E+01 0.000E+00 0.634E+01   0.101E-02 -.172E-14 -.368E-01
 -----------------------------------------------------------------------------------------------
   0.151E+02 0.465E-10 -.216E+03   0.220E-12 0.225E-12 0.136E-11   -.160E+02 0.000E+00 0.236E+03   0.918E+00 0.488E-11 -.203E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42275      8.02780      1.63312        -0.027804      0.000000     -0.102330
      4.30171      8.02780      5.44244         0.061680      0.000000     -0.027866
      5.32777     13.06323      4.18390         0.075828     -0.011045      0.136875
      5.32777      2.99237      4.18390         0.075828      0.011045      0.136875
      1.26477      0.00000      4.94047        -0.184811      0.000000     -0.188154
      2.26373      0.00000     -0.07002        -0.112316      0.000000     -0.073342
      2.96898      5.59899      1.13006        -0.001286      0.010198     -0.006262
      2.96898     10.45661      1.13006        -0.001286     -0.010198     -0.006262
      9.49183     11.91419      2.82275         0.122852      0.060567     -0.011677
      9.49183      4.14141      2.82275         0.122852     -0.060567     -0.011677
      1.25716     11.91264      8.50292         0.120804     -0.087758      0.152790
      1.25716      4.14296      8.50292         0.120804      0.087758      0.152790
      7.66118      0.00000      9.08976         0.001609      0.000000     -0.326376
      3.17432      8.02780      9.08095         0.009836      0.000000      0.089784
      5.38495     12.74702      7.95650        -0.130293     -0.069408      0.089983
      5.38495      3.30858      7.95650        -0.130293      0.069408      0.089983
      8.45909     13.32758      7.26324        -0.196607      0.048918      0.236442
      8.45909      2.72802      7.26324        -0.196607     -0.048918      0.236442
      3.49194     10.79873      7.56297        -0.070012      0.008278     -0.045334
      3.49194      5.25687      7.56297        -0.070012     -0.008278     -0.045334
      9.35165      5.53477      0.54410        -0.072151     -0.143468     -0.175968
      9.35165     10.52083      0.54410        -0.072151      0.143468     -0.175968
      4.60618      2.74991      1.04480         0.222071     -0.168869      0.247115
      4.60618     13.30569      1.04480         0.222071      0.168869      0.247115
      1.07615      8.02780      5.42958         0.026206      0.000000     -0.033128
      8.26835      8.02780      9.93116        -0.072295      0.000000     -0.009360
      3.78397     14.34236      7.06359        -0.308677     -0.074890     -0.140853
      3.78397      1.71324      7.06359        -0.308677      0.074890     -0.140853
      7.04901      0.00000      4.70541        -0.164166      0.000000      0.269925
     -0.16899      0.00000      2.11386         0.171417      0.000000      0.039070
      5.50231      6.01266      3.60771         0.024796      0.124957     -0.014285
      5.50231     10.04294      3.60771         0.024796     -0.124957     -0.014285
      3.42514     11.65398      8.81564        -0.107517     -0.080829     -0.075574
      3.42514      4.40162      8.81564        -0.107517      0.080829     -0.075574
      8.95787     12.10115      8.01042        -0.333517      0.011895     -0.289528
      8.95787      3.95445      8.01042        -0.333517     -0.011895     -0.289528
      7.02406     13.12996      6.91184         0.294405      0.082410      0.156783
      7.02406      2.92564      6.91184         0.294405     -0.082410      0.156783
      8.55391     14.44592      8.30990        -0.223847      0.290768      0.133384
      8.55391      1.60968      8.30990        -0.223847     -0.290768      0.133384
      3.91030      9.41707      7.95602        -0.007823      0.025690     -0.032443
      3.91030      6.63853      7.95602        -0.007823     -0.025690     -0.032443
      2.12606     10.82671      6.97646         0.070146      0.023669      0.224528
      2.12606      5.22889      6.97646         0.070146     -0.023669      0.224528
      9.29465     13.67092      6.14283         0.200770     -0.036657     -0.189129
      9.29465      2.38468      6.14283         0.200770      0.036657     -0.189129
      4.52712     11.31974      6.66325         0.169395      0.249740     -0.006319
      4.52712      4.73586      6.66325         0.169395     -0.249740     -0.006319
      1.31936      8.02780      8.41548         0.078049      0.000000      0.022985
      8.34005     10.93097      4.33928         0.093006      0.012689      0.055942
      8.34005      5.12463      4.33928         0.093006     -0.012689      0.055942
      1.44370     13.88098      9.07254         0.095934     -0.070719     -0.023878
      1.44370      2.17462      9.07254         0.095934      0.070719     -0.023878
      6.33267     11.07627      9.01659         0.121855      0.023714     -0.014434
      6.33267      4.97933      9.01659         0.121855     -0.023714     -0.014434
      1.59357     11.02561      3.99377         0.001642      0.061446      0.046870
      1.59357      5.02999      3.99377         0.001642     -0.061446      0.046870
      2.89926      8.02780      2.46295         0.055830      0.000000     -0.064061
      5.02896      3.99951      0.40567        -0.128890      0.119431     -0.145643
      5.02896     12.05609      0.40567        -0.128890     -0.119431     -0.145643
      0.01396      4.04465      0.76258        -0.008087      0.327080     -0.060933
      0.01396     12.01095      0.76258        -0.008087     -0.327080     -0.060933
      0.74850      6.11754     -0.36294        -0.053208     -0.149867      0.172276
      0.74850      9.93806     -0.36294        -0.053208      0.149867      0.172276
      7.96825      5.79913      0.12509         0.151830     -0.021109     -0.055921
      7.96825     10.25647      0.12509         0.151830      0.021109     -0.055921
      3.99701      1.79780      0.10342        -0.043321      0.086828      0.086138
      3.99701     14.25780      0.10342        -0.043321     -0.086828      0.086138
      5.76615      2.11187      1.77128        -0.130621     -0.027748     -0.183590
      5.76615     13.94373      1.77128        -0.130621      0.027748     -0.183590
      9.53935      6.07886      1.97893         0.052200      0.106278      0.146215
      9.53935      9.97674      1.97893         0.052200     -0.106278      0.146215
      3.59730      3.09165      2.16260        -0.173989     -0.006023      0.070503
      3.59730     12.96395      2.16260        -0.173989      0.006023      0.070503
      4.81890      8.02780     10.44715        -0.095666      0.000000     -0.043715
      6.15298      0.00000     10.50596         0.106550      0.000000      0.110153
     -0.58481      0.00000     10.54714        -0.177919      0.000000     -0.298269
      1.27211      2.54711      3.06110        -0.057470     -0.059954      0.151208
      1.27211     13.50849      3.06110        -0.057470      0.059954      0.151208
      5.59864     13.50701      9.82534        -0.025841      0.156225     -0.097683
      5.59864      2.54859      9.82534        -0.025841     -0.156225     -0.097683
      0.77216     10.57474      9.98925         0.083563      0.218094     -0.023072
      0.77216      5.48086      9.98925         0.083563     -0.218094     -0.023072
      7.95982      2.73103      2.86003        -0.077527      0.180650      0.015514
      7.95982     13.32457      2.86003        -0.077527     -0.180650      0.015514
      5.96182      0.00000      8.08867        -0.218976      0.000000      0.012254
      1.18714      8.02780      7.39962         0.024895      0.000000     -0.160637
      0.42432      8.02780      8.84096        -0.056918      0.000000     -0.039034
      7.37903     10.82597      4.08939        -0.031899     -0.168526     -0.024647
      7.37903      5.22963      4.08939        -0.031899      0.168526     -0.024647
      8.68094     10.02017      4.23690         0.000711      0.020959      0.078411
      8.68094      6.03543      4.23690         0.000711     -0.020959      0.078411
      2.17475     14.27086      8.51724        -0.023932     -0.075871     -0.013342
      2.17475      1.78474      8.51724        -0.023932      0.075871     -0.013342
      0.56543     14.28423      8.80223         0.036920      0.016828     -0.054525
      0.56543      1.77137      8.80223         0.036920     -0.016828     -0.054525
      7.27452     10.96089      8.76343        -0.045756      0.046037     -0.086291
      7.27452      5.09471      8.76343        -0.045756     -0.046037     -0.086291
      5.90946     10.19752      8.98503         0.079268      0.042418     -0.093363
      5.90946      5.85808      8.98503         0.079268     -0.042418     -0.093363
      1.41387     10.18015      4.46188         0.038682     -0.019518     -0.005586
      1.41387      5.87545      4.46188         0.038682      0.019518     -0.005586
      2.02930     11.60433      4.64716        -0.160142     -0.142676     -0.127428
      2.02930      4.45127      4.64716        -0.160142      0.142676     -0.127428
      2.20065      8.02780      3.14687         0.039943      0.000000     -0.037463
      3.76989      8.02780      2.90555        -0.044424      0.000000     -0.066306
      4.67615      8.02780     11.41405         0.023822      0.000000     -0.003143
      5.80515      8.02780     10.30192        -0.026093      0.000000     -0.045815
      5.33276      0.00000      8.84920         0.170870      0.000000     -0.002049
     -0.93313      0.00000     11.44536         0.348479      0.000000      0.430210
      5.76587      0.00000     11.39304         0.247916      0.000000      0.089274
      0.37945      0.00000     10.47301         0.192915      0.000000      0.451730
      2.18535      2.73556      2.61642         0.007635     -0.074291     -0.081771
      2.18535     13.32004      2.61642         0.007635      0.074291     -0.081771
      0.88567      1.76924      2.58711         0.031719     -0.002258     -0.048278
      0.88567     14.28636      2.58711         0.031719      0.002258     -0.048278
      5.92661     12.81357     10.42427         0.060479      0.237947      0.047199
      5.92661      3.24203     10.42427         0.060479     -0.237947      0.047199
      5.81755     14.44014     10.14178        -0.003395     -0.101640      0.159491
      5.81755      1.61546     10.14178        -0.003395      0.101640      0.159491
      0.07623      9.88171      9.87576        -0.139896     -0.112079      0.102943
      0.07623      6.17389      9.87576        -0.139896      0.112079      0.102943
      1.35729     10.26311     10.70573        -0.009900      0.001708     -0.026248
      1.35729      5.79249     10.70573        -0.009900     -0.001708     -0.026248
      8.33096      1.83321      2.72514         0.087766     -0.157846     -0.039174
      8.33096     14.22239      2.72514         0.087766      0.157846     -0.039174
      7.15087      2.69722      2.22956         0.084078     -0.012528      0.010969
      7.15087     13.35838      2.22956         0.084078      0.012528      0.010969
      6.93240      0.00000      5.99152         0.113029      0.000000     -0.264382
      5.34192      0.00000      7.33205        -0.017163      0.000000     -0.386760
 -----------------------------------------------------------------------------------
    total drift:                               -0.000943      0.000000      0.037081


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.7592596147 eV

  energy  without entropy=     -669.7157414892  energy(sigma->0) =     -669.73750055
 
 d Force = 0.4092243E-01[-0.430E-02, 0.861E-01]  d Energy = 0.4309115E-01-0.217E-02
 d Force = 0.3493956E+02[ 0.355E+02, 0.343E+02]  d Ewald  = 0.3493912E+02 0.442E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3571710E-01  (-0.1101495E+01)
 number of electron     559.9999988 magnetization 
 augmentation part       34.6771259 magnetization 

  free energy =  -0.661584294108E+03  energy without entropy=  -0.661548045296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.7945836E-01  (-0.9158020E-01)
 number of electron     559.9999989 magnetization 
 augmentation part       34.5294566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2635
  0.2635

  free energy =  -0.661663752468E+03  energy without entropy=  -0.661619987345E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4504796E-01  (-0.7339439E-01)
 number of electron     559.9999987 magnetization 
 augmentation part       34.6887336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5341
  0.9117  0.1565

  free energy =  -0.661618704504E+03  energy without entropy=  -0.661586407317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.7187684E-02  (-0.9967749E-02)
 number of electron     559.9999988 magnetization 
 augmentation part       34.7027851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4914
  0.9861  0.1672  0.3209

  free energy =  -0.661611516820E+03  energy without entropy=  -0.661581918720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3281593E-02  (-0.1979031E-02)
 number of electron     559.9999987 magnetization 
 augmentation part       34.6279264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  1.7688  0.9778  0.1713  0.1713

  free energy =  -0.661608235227E+03  energy without entropy=  -0.661563979748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1412382E-03  (-0.4718488E-02)
 number of electron     559.9999988 magnetization 
 augmentation part       34.6495622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9003
  2.3433  0.9112  0.9112  0.1678  0.1678

  free energy =  -0.661608093989E+03  energy without entropy=  -0.661566702792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.8715797E-03  (-0.1044719E-02)
 number of electron     559.9999988 magnetization 
 augmentation part       34.6671766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8944
  2.3705  0.9401  0.9401  0.7794  0.1682  0.1682

  free energy =  -0.661607222409E+03  energy without entropy=  -0.661569351550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.2816383E-03  (-0.3052007E-04)
 number of electron     559.9999988 magnetization 
 augmentation part       34.6671766 magnetization 

  free energy =  -0.661606940771E+03  energy without entropy=  -0.661565388008E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4344       2 -39.1479       3 -38.3712       4 -38.3712       5 -39.8664
       6 -37.8093       7 -37.2084       8 -37.2084       9 -41.6422      10 -41.6422
      11 -44.6991      12 -44.6991      13 -44.4958      14 -45.0362      15 -44.3583
      16 -44.3583      17 -99.6534      18 -99.6534      19-100.0986      20-100.0986
      21 -95.9533      22 -95.9533      23 -96.0445      24 -96.0445      25 -96.9520
      26 -98.2326      27 -98.0719      28 -98.0719      29 -99.0634      30 -96.3838
      31 -95.8652      32 -95.8652      33 -79.6775      34 -79.6775      35 -79.3812
      36 -79.3812      37 -79.4458      38 -79.4458      39 -79.4765      40 -79.4765
      41 -79.9966      42 -79.9966      43 -79.6556      44 -79.6556      45 -78.7789
      46 -78.7789      47 -79.5436      48 -79.5436      49 -79.8991      50 -78.0655
      51 -78.0655      52 -80.2927      53 -80.2927      54 -80.5407      55 -80.5407
      56 -78.4174      57 -78.4174      58 -77.8428      59 -75.4419      60 -75.4419
      61 -75.7577      62 -75.7577      63 -75.5807      64 -75.5807      65 -75.5482
      66 -75.5482      67 -75.6646      68 -75.6646      69 -75.8238      70 -75.8238
      71 -75.7943      72 -75.7943      73 -75.9401      74 -75.9401      75 -81.3885
      76 -79.0876      77 -81.5784      78 -77.5697      79 -77.5697      80 -80.3503
      81 -80.3503      82 -81.0406      83 -81.0406      84 -77.3420      85 -77.3420
      86 -80.3623      87 -42.3563      88 -43.3724      89 -41.2470      90 -41.2470
      91 -41.9801      92 -41.9801      93 -43.5461      94 -43.5461      95 -43.5014
      96 -43.5014      97 -44.0055      98 -44.0055      99 -44.3008     100 -44.3008
     101 -41.9704     102 -41.9704     103 -42.3873     104 -42.3873     105 -41.7120
     106 -41.8583     107 -45.0429     108 -44.4852     109 -43.9908     110 -45.4887
     111 -43.8200     112 -45.4130     113 -40.0937     114 -40.0937     115 -41.2559
     116 -41.2559     117 -44.3210     118 -44.3210     119 -43.3197     120 -43.3197
     121 -44.1786     122 -44.1786     123 -44.8475     124 -44.8475     125 -41.1574
     126 -41.1574     127 -39.9965     128 -39.9965     129 -42.7177     130 -43.8120
 
 
 
 E-fermi :  -1.8620     XC(G=0):  -4.2146     alpha+bet : -3.1975

 Fermi energy:        -1.8620462780

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5514      2.00000
      2     -31.8796      2.00000
      3     -31.1045      2.00000
      4     -31.1044      2.00000
      5     -30.5315      2.00000
      6     -30.1466      2.00000
      7     -29.9352      2.00000
      8     -29.9340      2.00000
      9     -28.6394      2.00000
     10     -28.6313      2.00000
     11     -27.9839      2.00000
     12     -27.9796      2.00000
     13     -26.2424      2.00000
     14     -25.8594      2.00000
     15     -25.6096      2.00000
     16     -25.6013      2.00000
     17     -25.2709      2.00000
     18     -25.2126      2.00000
     19     -25.1829      2.00000
     20     -24.8912      2.00000
     21     -24.8884      2.00000
     22     -24.8726      2.00000
     23     -24.8721      2.00000
     24     -24.6289      2.00000
     25     -24.5852      2.00000
     26     -24.4721      2.00000
     27     -24.4137      2.00000
     28     -24.3731      2.00000
     29     -24.3726      2.00000
     30     -24.3542      2.00000
     31     -24.3542      2.00000
     32     -24.3168      2.00000
     33     -24.1164      2.00000
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     41     -23.1114      2.00000
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     43     -23.0364      2.00000
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     21     -24.8870      2.00000
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     23     -24.8729      2.00000
     24     -24.6285      2.00000
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     27     -24.4134      2.00000
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     32     -24.3167      2.00000
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    266      -3.5501      2.00000
    267      -3.5211      2.00000
    268      -3.4189      2.00000
    269      -2.3504      2.00000
    270      -2.3002      2.00000
    271      -2.2861      2.00000
    272      -2.2670      2.00000
    273      -2.1184      2.00000
    274      -2.0999      2.00000
    275      -2.0270      2.00000
    276      -2.0145      1.99998
    277      -1.9952      1.99983
    278      -1.9497      1.98681
    279      -1.9277      1.93669
    280      -1.8925      1.61067
    281      -1.6823      0.00000
    282      -0.6939      0.00000
    283      -0.3040      0.00000
    284      -0.0864      0.00000
    285      -0.0661      0.00000
    286       0.4121      0.00000
    287       0.7702      0.00000
    288       0.9121      0.00000
    289       1.0904      0.00000
    290       1.1640      0.00000
    291       1.3378      0.00000
    292       1.4809      0.00000
    293       1.5116      0.00000
    294       1.5493      0.00000
    295       1.7823      0.00000
    296       1.7839      0.00000
    297       1.9893      0.00000
    298       2.0400      0.00000
    299       2.0752      0.00000
    300       2.2109      0.00000
    301       2.2668      0.00000
    302       2.3253      0.00000
    303       2.3758      0.00000
    304       2.4224      0.00000
    305       2.5248      0.00000
    306       2.5492      0.00000
    307       2.5912      0.00000
    308       2.6434      0.00000
    309       2.6912      0.00000
    310       2.7400      0.00000
    311       2.7703      0.00000
    312       2.8513      0.00000
    313       2.8944      0.00000
    314       2.9282      0.00000
    315       2.9497      0.00000
    316       2.9879      0.00000
    317       3.0250      0.00000
    318       3.0295      0.00000
    319       3.0865      0.00000
    320       3.1111      0.00000
    321       3.1317      0.00000
    322       3.1470      0.00000
    323       3.1938      0.00000
    324       3.2830      0.00000
    325       3.3160      0.00000
    326       3.3665      0.00000
    327       3.3919      0.00000
    328       3.4146      0.00000
    329       3.4527      0.00000
    330       3.4986      0.00000
    331       3.5344      0.00000
    332       3.5808      0.00000
    333       3.6082      0.00000
    334       3.6170      0.00000
    335       3.6728      0.00000
    336       3.6810      0.00000
    337       3.7013      0.00000
    338       3.7475      0.00000
    339       3.7869      0.00000
    340       3.8163      0.00000
    341       3.8538      0.00000
    342       3.8771      0.00000
    343       3.9085      0.00000
    344       3.9262      0.00000
    345       3.9302      0.00000
    346       3.9730      0.00000
    347       4.0208      0.00000
    348       4.0303      0.00000
    349       4.0422      0.00000
    350       4.0869      0.00000
    351       4.1104      0.00000
    352       4.2107      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.644  -0.315  -0.000  -0.003   0.003  -0.000  -0.003   0.003
 -0.315  -1.852  -0.000  -0.004   0.004  -0.000  -0.004   0.004
 -0.000  -0.000 -17.287  -0.000   0.000 -17.022  -0.000   0.000
 -0.003  -0.004  -0.000 -17.303  -0.004  -0.000 -17.037  -0.004
  0.003   0.004   0.000  -0.004 -17.302   0.000  -0.004 -17.036
 -0.000  -0.000 -17.022  -0.000   0.000 -16.753  -0.000   0.000
 -0.003  -0.004  -0.000 -17.037  -0.004  -0.000 -16.768  -0.004
  0.003   0.004   0.000  -0.004 -17.036   0.000  -0.004 -16.767
  0.000   0.000   0.004   0.000  -0.000   0.003   0.000  -0.000
 -0.000  -0.000  -0.004  -0.000   0.000  -0.004  -0.000   0.000
 -0.004  -0.001   0.000  -0.005  -0.002   0.000  -0.005  -0.002
 -0.003  -0.001   0.000   0.003  -0.003   0.000   0.003  -0.003
 -0.006  -0.001   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.065   0.066   0.000   0.066  -0.067   0.000   0.000   0.003   0.002   0.004
 -0.006   0.199   0.000   0.108  -0.196   0.000  -0.073   0.155   0.000   0.000  -0.009  -0.010  -0.013
  0.000   0.000   3.815   0.000   0.000  -1.707   0.000   0.000  -0.064   0.065   0.000   0.000   0.000
 -0.065   0.108   0.000   2.723  -0.332   0.000  -0.794   0.284   0.000   0.000   0.019  -0.016  -0.043
  0.066  -0.196   0.000  -0.332   2.746   0.000   0.284  -0.807   0.000   0.000   0.033  -0.016  -0.009
  0.000   0.000  -1.707   0.000   0.000   1.615   0.000   0.000   0.052  -0.051   0.000   0.000   0.000
  0.066  -0.073   0.000  -0.794   0.284   0.000   0.873  -0.237   0.000   0.000  -0.008   0.010   0.037
 -0.067   0.155   0.000   0.284  -0.807   0.000  -0.237   0.877   0.000   0.000  -0.025   0.019   0.002
  0.000   0.000  -0.064   0.000   0.000   0.052   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.065   0.000   0.000  -0.051   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.003  -0.009   0.000   0.019   0.033   0.000  -0.008  -0.025   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.010   0.000  -0.016  -0.016   0.000   0.010   0.019   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.013   0.000  -0.043  -0.009   0.000   0.037   0.002   0.000   0.000  -0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196647
  Edisp (eV):   -8.20817

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89170.84341 88145.78261-99773.74638     0.00000    -0.00000   301.16561
  Hartree 98299.44522 97927.72760-86339.59623    -0.00000    -0.00000   234.30673
  E(xc)   -2501.26354 -2504.66718 -2506.14912    -0.00000    -0.00000     0.26518
  Local  ************************178380.72058     0.00000    -0.00000  -519.19434
  n-local  -661.06586  -679.61319  -682.95911     0.00000     0.00000    -2.14467
  augment   149.98792   159.43920   162.67452     0.00000    -0.00000    -1.80248
  Kinetic 10100.25872 10282.58594 10294.30998     0.00000     0.00000   -10.99795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.43431    -8.78307    -6.97486     0.00000     0.00000     0.14244
  -------------------------------------------------------------------------------------
  Total      -9.71050     0.47510    -3.07270     0.00000     0.00000     1.74052
  in kB      -4.22254     0.20660    -1.33614     0.00000     0.00000     0.75685
  external pressure =       -1.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E+03 -.813E-11 0.731E+03   -.191E+03 0.557E-12 -.733E+03   -.171E+01 0.000E+00 0.155E+01   0.340E-01 0.355E-11 -.103E+00
   -.146E+03 0.343E-11 -.244E+02   0.147E+03 -.268E-11 0.221E+02   -.939E+00 0.000E+00 0.234E+01   0.748E-02 0.194E-11 -.115E+00
   0.317E+02 -.569E+02 0.114E+03   -.318E+02 0.561E+02 -.119E+03   0.818E-01 0.798E+00 0.430E+01   0.239E-01 -.135E-01 -.745E-01
   0.317E+02 0.569E+02 0.114E+03   -.318E+02 -.561E+02 -.119E+03   0.818E-01 -.798E+00 0.430E+01   0.239E-01 0.135E-01 -.745E-01
   -.118E+03 -.276E-11 0.413E+02   0.116E+03 -.174E-11 -.434E+02   0.134E+01 0.000E+00 0.202E+01   -.252E-01 -.186E-11 -.807E-01
   0.165E+03 -.144E-11 0.116E+04   -.161E+03 -.265E-11 -.116E+04   -.386E+01 0.000E+00 -.116E+01   -.934E-02 -.213E-11 -.221E-01
   -.123E+03 -.119E+03 0.982E+03   0.122E+03 0.118E+03 -.982E+03   0.183E+00 0.932E+00 0.130E+00   -.430E-01 0.264E-01 -.689E-01
   -.123E+03 0.119E+03 0.982E+03   0.122E+03 -.118E+03 -.982E+03   0.183E+00 -.932E+00 0.130E+00   -.430E-01 -.264E-01 -.689E-01
   0.739E+01 -.180E+02 0.944E+02   -.774E+01 0.179E+02 -.961E+02   0.466E+00 0.118E+00 0.164E+01   -.307E-02 -.777E-02 -.258E-01
   0.739E+01 0.180E+02 0.944E+02   -.774E+01 -.179E+02 -.961E+02   0.466E+00 -.118E+00 0.164E+01   -.307E-02 0.777E-02 -.258E-01
   0.841E+01 0.792E+00 -.195E+03   -.931E+01 -.713E+00 0.195E+03   0.100E+01 -.152E+00 0.279E+00   -.336E-02 0.938E-02 -.156E-01
   0.841E+01 -.792E+00 -.195E+03   -.931E+01 0.713E+00 0.195E+03   0.100E+01 0.152E+00 0.279E+00   -.336E-02 -.938E-02 -.156E-01
   -.720E+01 0.956E-13 -.215E+03   0.748E+01 -.139E-12 0.214E+03   -.263E+00 0.000E+00 0.475E+00   0.885E-03 -.132E-13 -.980E-02
   0.105E+02 0.407E-13 -.266E+03   -.103E+02 0.122E-12 0.263E+03   -.141E+00 0.000E+00 0.357E+01   0.301E-02 0.991E-13 -.241E-01
   0.852E+01 -.144E+02 -.147E+03   -.794E+01 0.147E+02 0.146E+03   -.815E+00 -.397E+00 0.264E+00   0.365E-02 0.380E-02 -.146E-01
   0.852E+01 0.144E+02 -.147E+03   -.794E+01 -.147E+02 0.146E+03   -.815E+00 0.397E+00 0.264E+00   0.365E-02 -.380E-02 -.146E-01
   -.443E+01 0.421E+02 -.304E+03   0.766E+01 -.411E+02 0.298E+03   -.322E+01 -.101E+01 0.632E+01   -.942E-02 0.275E-02 -.476E-01
   -.443E+01 -.421E+02 -.304E+03   0.766E+01 0.411E+02 0.298E+03   -.322E+01 0.101E+01 0.632E+01   -.942E-02 -.275E-02 -.476E-01
   0.384E+01 0.225E+02 -.370E+03   -.383E+01 -.200E+02 0.369E+03   -.260E-02 -.255E+01 0.149E+01   0.310E-02 0.291E-01 -.700E-01
   0.384E+01 -.225E+02 -.370E+03   -.383E+01 0.200E+02 0.369E+03   -.260E-02 0.255E+01 0.149E+01   0.310E-02 -.291E-01 -.700E-01
   0.367E+02 0.210E+02 0.736E+03   -.378E+02 -.193E+02 -.740E+03   0.113E+01 -.188E+01 0.381E+01   -.232E-01 0.244E-01 -.698E-01
   0.367E+02 -.210E+02 0.736E+03   -.378E+02 0.193E+02 -.740E+03   0.113E+01 0.188E+01 0.381E+01   -.232E-01 -.244E-01 -.698E-01
   -.310E+02 0.517E+02 0.666E+03   0.323E+02 -.502E+02 -.670E+03   -.123E+01 -.139E+01 0.456E+01   0.742E-02 0.157E-01 -.228E-01
   -.310E+02 -.517E+02 0.666E+03   0.323E+02 0.502E+02 -.670E+03   -.123E+01 0.139E+01 0.456E+01   0.742E-02 -.157E-01 -.228E-01
   0.147E+03 -.223E-11 -.558E+02   -.148E+03 0.112E-11 0.554E+02   0.610E+00 0.000E+00 0.496E+00   -.142E-01 0.168E-11 -.946E-01
   0.579E+02 -.154E-11 -.810E+03   -.583E+02 0.260E-12 0.811E+03   0.406E+00 0.000E+00 -.509E+00   -.248E-01 -.858E-12 -.343E-01
   0.705E+02 -.913E+02 -.283E+03   -.708E+02 0.920E+02 0.282E+03   0.274E-01 -.809E+00 0.757E+00   0.716E-03 0.133E-01 -.474E-01
   0.705E+02 0.913E+02 -.283E+03   -.708E+02 -.920E+02 0.282E+03   0.274E-01 0.809E+00 0.757E+00   0.716E-03 -.133E-01 -.474E-01
   0.466E+02 0.204E-11 0.184E+03   -.459E+02 -.192E-11 -.189E+03   -.886E+00 0.000E+00 0.564E+01   -.590E-03 -.179E-11 -.505E-01
   0.480E+02 -.211E-11 0.661E+03   -.488E+02 -.200E-11 -.662E+03   0.105E+01 0.000E+00 0.115E+01   -.138E-01 -.196E-11 -.455E-01
   -.357E+02 -.787E+02 0.272E+03   0.352E+02 0.786E+02 -.272E+03   0.484E+00 0.211E+00 0.687E+00   0.197E-01 0.119E-01 -.742E-01
   -.357E+02 0.787E+02 0.272E+03   0.352E+02 -.786E+02 -.272E+03   0.484E+00 -.211E+00 0.687E+00   0.197E-01 -.119E-01 -.742E-01
   0.187E+02 -.128E+03 -.853E+03   -.173E+02 0.151E+03 0.890E+03   -.148E+01 -.225E+02 -.373E+02   -.277E-02 0.367E-01 -.568E-01
   0.187E+02 0.128E+03 -.853E+03   -.173E+02 -.151E+03 0.890E+03   -.148E+01 0.225E+02 -.373E+02   -.277E-02 -.367E-01 -.568E-01
   -.507E+02 0.279E+03 -.553E+03   0.556E+02 -.313E+03 0.571E+03   -.511E+01 0.341E+02 -.177E+02   -.222E-01 0.175E-01 -.544E-01
   -.507E+02 -.279E+03 -.553E+03   0.556E+02 0.313E+03 0.571E+03   -.511E+01 -.341E+02 -.177E+02   -.222E-01 -.175E-01 -.544E-01
   0.205E+03 0.603E+02 -.166E+03   -.242E+03 -.649E+02 0.148E+03   0.368E+02 0.467E+01 0.185E+02   0.215E-01 0.106E-01 -.421E-01
   0.205E+03 -.603E+02 -.166E+03   -.242E+03 0.649E+02 0.148E+03   0.368E+02 -.467E+01 0.185E+02   0.215E-01 -.106E-01 -.421E-01
   -.349E+02 -.141E+03 -.639E+03   0.386E+02 0.164E+03 0.662E+03   -.389E+01 -.223E+02 -.236E+02   -.771E-02 0.129E-01 -.287E-01
   -.349E+02 0.141E+03 -.639E+03   0.386E+02 -.164E+03 0.662E+03   -.389E+01 0.223E+02 -.236E+02   -.771E-02 -.129E-01 -.287E-01
   -.124E+03 0.215E+03 -.517E+03   0.141E+03 -.250E+03 0.522E+03   -.172E+02 0.346E+02 -.512E+01   0.199E-01 0.303E-01 -.103E+00
   -.124E+03 -.215E+03 -.517E+03   0.141E+03 0.250E+03 0.522E+03   -.172E+02 -.346E+02 -.512E+01   0.199E-01 -.303E-01 -.103E+00
   0.254E+03 0.133E+02 -.160E+03   -.294E+03 -.177E+02 0.134E+03   0.402E+02 0.439E+01 0.260E+02   -.321E-02 0.224E-01 -.683E-01
   0.254E+03 -.133E+02 -.160E+03   -.294E+03 0.177E+02 0.134E+03   0.402E+02 -.439E+01 0.260E+02   -.321E-02 -.224E-01 -.683E-01
   -.177E+03 -.578E+02 0.759E+02   0.206E+03 0.688E+02 -.118E+03   -.292E+02 -.111E+02 0.426E+02   -.121E-01 0.149E-02 -.553E-01
   -.177E+03 0.578E+02 0.759E+02   0.206E+03 -.688E+02 -.118E+03   -.292E+02 0.111E+02 0.426E+02   -.121E-01 -.149E-02 -.553E-01
   -.189E+03 -.440E+02 -.356E+02   0.221E+03 0.559E+02 0.544E-01   -.317E+02 -.116E+02 0.356E+02   0.124E-01 0.214E-01 -.609E-01
   -.189E+03 0.440E+02 -.356E+02   0.221E+03 -.559E+02 0.544E-01   -.317E+02 0.116E+02 0.356E+02   0.124E-01 -.214E-01 -.609E-01
   0.802E+02 -.382E-12 -.551E+03   -.563E+02 0.423E-12 0.560E+03   -.237E+02 0.000E+00 -.948E+01   -.467E-01 0.808E-13 -.127E+00
   0.258E+02 0.538E+02 0.330E+01   -.994E+01 -.198E+02 0.133E+02   -.159E+02 -.340E+02 -.165E+02   0.118E-01 -.626E-02 -.710E-01
   0.258E+02 -.538E+02 0.330E+01   -.994E+01 0.198E+02 0.133E+02   -.159E+02 0.340E+02 -.165E+02   0.118E-01 0.626E-02 -.710E-01
   -.902E+02 -.313E+02 -.743E+03   0.954E+02 0.126E+02 0.774E+03   -.506E+01 0.186E+02 -.306E+02   -.691E-02 0.254E-02 -.275E-01
   -.902E+02 0.313E+02 -.743E+03   0.954E+02 -.126E+02 0.774E+03   -.506E+01 -.186E+02 -.306E+02   -.691E-02 -.254E-02 -.275E-01
   -.615E+02 0.891E+02 -.689E+03   0.460E+02 -.564E+02 0.702E+03   0.155E+02 -.327E+02 -.138E+02   0.264E-01 0.513E-01 -.499E-01
   -.615E+02 -.891E+02 -.689E+03   0.460E+02 0.564E+02 0.702E+03   0.155E+02 0.327E+02 -.138E+02   0.264E-01 -.513E-01 -.499E-01
   -.211E+02 0.183E+02 0.151E+03   0.150E+02 -.119E+02 -.192E+03   0.597E+01 -.638E+01 0.408E+02   -.126E-01 -.159E-02 -.715E-01
   -.211E+02 -.183E+02 0.151E+03   0.150E+02 0.119E+02 -.192E+03   0.597E+01 0.638E+01 0.408E+02   -.126E-01 0.159E-02 -.715E-01
   -.449E+02 -.163E-12 0.464E+03   0.374E+02 0.487E-12 -.507E+03   0.759E+01 0.000E+00 0.435E+02   -.168E-01 0.171E-11 -.623E-01
   -.132E+03 -.224E+03 0.887E+03   0.149E+03 0.264E+03 -.910E+03   -.170E+02 -.402E+02 0.228E+02   0.145E-01 0.309E-01 -.191E-01
   -.132E+03 0.224E+03 0.887E+03   0.149E+03 -.264E+03 -.910E+03   -.170E+02 0.402E+02 0.228E+02   0.145E-01 -.309E-01 -.191E-01
   -.702E+01 0.320E+03 0.730E+03   0.138E+02 -.362E+03 -.734E+03   -.680E+01 0.417E+02 0.326E+01   -.147E-01 0.848E-01 -.392E-01
   -.702E+01 -.320E+03 0.730E+03   0.138E+02 0.362E+03 -.734E+03   -.680E+01 -.417E+02 0.326E+01   -.147E-01 -.848E-01 -.392E-01
   -.175E+03 -.112E+03 0.999E+03   0.206E+03 0.133E+03 -.103E+04   -.310E+02 -.204E+02 0.323E+02   -.587E-01 0.952E-03 0.238E-01
   -.175E+03 0.112E+03 0.999E+03   0.206E+03 -.133E+03 -.103E+04   -.310E+02 0.204E+02 0.323E+02   -.587E-01 -.952E-03 0.238E-01
   0.312E+03 -.204E+02 0.861E+03   -.358E+03 0.269E+02 -.878E+03   0.463E+02 -.645E+01 0.162E+02   0.638E-01 0.106E-01 -.922E-02
   0.312E+03 0.204E+02 0.861E+03   -.358E+03 -.269E+02 -.878E+03   0.463E+02 0.645E+01 0.162E+02   0.638E-01 -.106E-01 -.922E-02
   0.532E+02 0.168E+03 0.925E+03   -.700E+02 -.197E+03 -.957E+03   0.168E+02 0.292E+02 0.315E+02   -.117E-01 0.932E-02 0.502E-02
   0.532E+02 -.168E+03 0.925E+03   -.700E+02 0.197E+03 -.957E+03   0.168E+02 -.292E+02 0.315E+02   -.117E-01 -.932E-02 0.502E-02
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 -----------------------------------------------------------------------------------------------
   0.137E+02 -.251E-10 -.233E+03   -.220E-12 0.524E-12 0.554E-11   -.135E+02 0.000E+00 0.237E+03   -.153E+00 0.719E-11 -.422E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.41969      8.02780      1.63521        -0.012706      0.000000     -0.104138
      4.30035      8.02780      5.44197         0.060571      0.000000     -0.028750
      5.33309     13.05955      4.18407         0.071712     -0.010755      0.141595
      5.33309      2.99605      4.18407         0.071712      0.010755      0.141595
      1.25497      0.00000      4.92406        -0.176646      0.000000     -0.165555
      2.25817      0.00000     -0.07541        -0.088901      0.000000     -0.074814
      2.97239      5.60120      1.12743         0.007474     -0.005371     -0.008738
      2.97239     10.45440      1.12743         0.007474      0.005371     -0.008738
      9.49328     11.91368      2.82286         0.122202      0.038772     -0.027003
      9.49328      4.14192      2.82286         0.122202     -0.038772     -0.027003
      1.25680     11.91116      8.50190         0.087697     -0.074187      0.140172
      1.25680      4.14444      8.50190         0.087697      0.074187      0.140172
      7.65879      0.00000      9.09427         0.024590      0.000000     -0.277521
      3.17501      8.02780      9.07802         0.026546      0.000000      0.019973
      5.38374     12.75002      7.95705        -0.131556     -0.039206      0.062170
      5.38374      3.30558      7.95705        -0.131556      0.039206      0.062170
      8.45835     13.33021      7.26540        -0.068897      0.104652      0.176757
      8.45835      2.72539      7.26540        -0.068897     -0.104652      0.176757
      3.49106     10.80055      7.56278        -0.002538     -0.019591     -0.082094
      3.49106      5.25505      7.56278        -0.002538      0.019591     -0.082094
      9.35369      5.53628      0.54162        -0.001800     -0.115864      0.008062
      9.35369     10.51932      0.54162        -0.001800      0.115864      0.008062
      4.60599      2.74724      1.04961         0.117303      0.034498      0.039967
      4.60599     13.30836      1.04961         0.117303     -0.034498      0.039967
      1.07427      8.02780      5.42763         0.026643      0.000000     -0.024239
      8.26287      8.02780      9.92804        -0.056998      0.000000     -0.008088
      3.78215     14.34960      7.06479        -0.294123     -0.107086     -0.132635
      3.78215      1.70600      7.06479        -0.294123      0.107086     -0.132635
      7.04335      0.00000      4.70410        -0.150397      0.000000      0.211005
     -0.17123      0.00000      2.10369         0.175064      0.000000      0.054646
      5.50486      6.01598      3.60796         0.028258      0.123373     -0.011730
      5.50486     10.03962      3.60796         0.028258     -0.123373     -0.011730
      3.42112     11.65294      8.81483        -0.084116     -0.043588     -0.015930
      3.42112      4.40266      8.81483        -0.084116      0.043588     -0.015930
      8.95295     12.10078      8.00794        -0.252646     -0.000956     -0.228510
      8.95295      3.95482      8.00794        -0.252646      0.000956     -0.228510
      7.02738     13.13363      6.91417         0.092004      0.075286      0.129471
      7.02738      2.92197      6.91417         0.092004     -0.075286      0.129471
      8.55361     14.44928      8.31363        -0.189644      0.211039      0.072847
      8.55361      1.60632      8.31363        -0.189644     -0.211039      0.072847
      3.91065      9.41819      7.95433        -0.005821      0.041468     -0.037709
      3.91065      6.63741      7.95433        -0.005821     -0.041468     -0.037709
      2.12653     10.82775      6.97591         0.032368      0.014361      0.182380
      2.12653      5.22785      6.97591         0.032368     -0.014361      0.182380
      9.29289     13.67084      6.14160         0.182496     -0.021431     -0.099945
      9.29289      2.38476      6.14160         0.182496      0.021431     -0.099945
      4.52781     11.32473      6.66486         0.131962      0.220051      0.014167
      4.52781      4.73087      6.66486         0.131962     -0.220051      0.014167
      1.31886      8.02780      8.41332         0.136425      0.000000     -0.040540
      8.34360     10.92983      4.33858         0.031903      0.005707      0.054293
      8.34360      5.12577      4.33858         0.031903     -0.005707      0.054293
      1.44387     13.87686      9.07341         0.072131     -0.077783     -0.013698
      1.44387      2.17874      9.07341         0.072131      0.077783     -0.013698
      6.33523     11.08549      9.01387         0.036770      0.013732      0.006013
      6.33523      4.97011      9.01387         0.036770     -0.013732      0.006013
      1.59417     11.02555      3.99230        -0.052080     -0.023452     -0.024020
      1.59417      5.03005      3.99230        -0.052080      0.023452     -0.024020
      2.89746      8.02780      2.46174         0.052766      0.000000     -0.082940
      5.02603      3.99810      0.40437        -0.183898     -0.073752     -0.007028
      5.02603     12.05750      0.40437        -0.183898      0.073752     -0.007028
      0.01781      4.04959      0.76130        -0.007285      0.203507     -0.050929
      0.01781     12.00601      0.76130        -0.007285     -0.203507     -0.050929
      0.75005      6.11767     -0.36267         0.049270     -0.079900      0.072226
      0.75005      9.93793     -0.36267         0.049270      0.079900      0.072226
      7.97369      5.80029      0.12134         0.003015      0.007272     -0.086419
      7.97369     10.25531      0.12134         0.003015     -0.007272     -0.086419
      3.98987      1.79652      0.11154        -0.020767      0.108765      0.140765
      3.98987     14.25908      0.11154        -0.020767     -0.108765      0.140765
      5.76502      2.10910      1.77081        -0.072703     -0.040423     -0.130805
      5.76502     13.94650      1.77081        -0.072703      0.040423     -0.130805
      9.54209      6.08080      1.97877         0.022920      0.097098      0.095717
      9.54209      9.97480      1.97877         0.022920     -0.097098      0.095717
      3.59808      3.09384      2.16932        -0.124344     -0.017878      0.051986
      3.59808     12.96176      2.16932        -0.124344      0.017878      0.051986
      4.81402      8.02780     10.44702        -0.073391      0.000000     -0.023287
      6.15320      0.00000     10.51631         0.152269      0.000000      0.004853
     -0.58447      0.00000     10.55104        -0.115134      0.000000     -0.195151
      1.27276      2.54900      3.06554        -0.070096     -0.127611      0.094537
      1.27276     13.50660      3.06554        -0.070096      0.127611      0.094537
      5.59387     13.51087      9.82446        -0.025747      0.127637     -0.095506
      5.59387      2.54473      9.82446        -0.025747     -0.127637     -0.095506
      0.77383     10.57713      9.98848        -0.018815      0.101808     -0.024880
      0.77383      5.47847      9.98848        -0.018815     -0.101808     -0.024880
      7.95801      2.73440      2.85874        -0.100871      0.091183     -0.041066
      7.95801     13.32120      2.85874        -0.100871     -0.091183     -0.041066
      5.96342      0.00000      8.09431        -0.227306      0.000000     -0.083814
      1.18664      8.02780      7.39494         0.032407      0.000000     -0.102019
      0.42523      8.02780      8.83809        -0.112873      0.000000     -0.019656
      7.38112     10.82428      4.09022         0.007813     -0.158622     -0.016592
      7.38112      5.23132      4.09022         0.007813      0.158622     -0.016592
      8.68204     10.01799      4.23868         0.013965      0.017602      0.073492
      8.68204      6.03761      4.23868         0.013965     -0.017602      0.073492
      2.17542     14.26953      8.52189        -0.006423     -0.069020     -0.031558
      2.17542      1.78607      8.52189        -0.006423      0.069020     -0.031558
      0.56607     14.28011      8.80203         0.033803      0.035398     -0.043521
      0.56607      1.77549      8.80203         0.033803     -0.035398     -0.043521
      7.27438     10.97401      8.75476         0.031008      0.033144     -0.103492
      7.27438      5.08159      8.75476         0.031008     -0.033144     -0.103492
      5.91243     10.20637      8.98133         0.090640      0.050796     -0.093308
      5.91243      5.84923      8.98133         0.090640     -0.050796     -0.093308
      1.41409     10.18011      4.46072         0.042348     -0.004637     -0.010424
      1.41409      5.87549      4.46072         0.042348      0.004637     -0.010424
      2.02884     11.60442      4.64253        -0.105505     -0.074563     -0.045117
      2.02884      4.45118      4.64253        -0.105505      0.074563     -0.045117
      2.19842      8.02780      3.14469         0.026727      0.000000     -0.029420
      3.76743      8.02780      2.90455        -0.025448      0.000000     -0.053030
      4.67678      8.02780     11.41507         0.041796      0.000000     -0.037148
      5.80036      8.02780     10.29743        -0.072437      0.000000     -0.039022
      5.32967      0.00000      8.84783         0.114508      0.000000      0.071278
     -0.93087      0.00000     11.45199         0.363683      0.000000      0.336541
      5.78363      0.00000     11.40931         0.214816      0.000000      0.145999
      0.38176      0.00000     10.48020         0.107963      0.000000      0.435088
      2.18619      2.73737      2.61823         0.003456     -0.072026     -0.061805
      2.18619     13.31823      2.61823         0.003456      0.072026     -0.061805
      0.88755      1.76910      2.59079         0.042688      0.048320     -0.025090
      0.88755     14.28650      2.59079         0.042688     -0.048320     -0.025090
      5.93086     12.81560     10.41632         0.058526      0.237451      0.056218
      5.93086      3.24000     10.41632         0.058526     -0.237451      0.056218
      5.81369     14.44203     10.14411        -0.001327     -0.068519      0.170613
      5.81369      1.61357     10.14411        -0.001327      0.068519      0.170613
      0.07419      9.88283      9.87849        -0.059524     -0.024423      0.107644
      0.07419      6.17277      9.87849        -0.059524      0.024423      0.107644
      1.35492     10.26838     10.70897        -0.015416      0.025488     -0.026457
      1.35492      5.78722     10.70897        -0.015416     -0.025488     -0.026457
      8.32716      1.83351      2.72547         0.068372     -0.079971     -0.027965
      8.32716     14.22209      2.72547         0.068372      0.079971     -0.027965
      7.14697      2.69773      2.22692         0.132567     -0.005401      0.053198
      7.14697     13.35787      2.22692         0.132567      0.005401      0.053198
      6.94476      0.00000      5.98967         0.102973      0.000000     -0.204013
      5.34601      0.00000      7.33431         0.015037      0.000000     -0.366869
 -----------------------------------------------------------------------------------
    total drift:                                0.007990     -0.000000     -0.005089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.8151108844 eV

  energy  without entropy=     -669.7735581213  energy(sigma->0) =     -669.79433450
 
 d Force = 0.5581323E-01[ 0.474E-01, 0.643E-01]  d Energy = 0.5585127E-01-0.380E-04
 d Force = 0.5905598E+01[ 0.598E+01, 0.583E+01]  d Ewald  = 0.5905559E+01 0.391E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.055851  1 .order   -0.055813   -0.064263   -0.047364
  (g-gl).g = 0.229E+00      g.g   = 0.285E+00  gl.gl    = 0.446E+00
 g(Force)  = 0.285E+00   g(Stress)= 0.000E+00 ortho     =-0.135E-01
 gamma     =   0.51474
 trial     =   0.23152
 opt step  =   0.88042  (harmonic =   0.88042) maximal distance =0.06752066
 next E    =  -669.881449   (d E  =  -0.12219)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1041107E+00  (-0.8648514E+01)
 number of electron     559.9999994 magnetization 
 augmentation part       34.7288143 magnetization 

  free energy =  -0.661503111674E+03  energy without entropy=  -0.661477577628E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4510986E+00  (-0.5538480E+00)
 number of electron     559.9999996 magnetization 
 augmentation part       34.3336480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2880
  0.2880

  free energy =  -0.661954210245E+03  energy without entropy=  -0.661901896102E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.1952422E+00  (-0.6512988E+00)
 number of electron     559.9999994 magnetization 
 augmentation part       34.7679231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5753
  0.9658  0.1849

  free energy =  -0.661758968048E+03  energy without entropy=  -0.661744991104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3786711E-01  (-0.6169345E-02)
 number of electron     559.9999995 magnetization 
 augmentation part       34.6406632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4822
  0.9521  0.2047  0.2897

  free energy =  -0.661721100941E+03  energy without entropy=  -0.661680533762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.8008046E-02  (-0.8560791E-02)
 number of electron     559.9999994 magnetization 
 augmentation part       34.7638215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7372
  1.6159  0.9689  0.2078  0.1561

  free energy =  -0.661713092895E+03  energy without entropy=  -0.661706240660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2811784E-01  (-0.4961910E-02)
 number of electron     559.9999994 magnetization 
 augmentation part       34.6301871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  1.9099  1.0208  0.7472  0.2179  0.1583

  free energy =  -0.661684975052E+03  energy without entropy=  -0.661640792348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4331228E-02  (-0.3292630E-02)
 number of electron     559.9999994 magnetization 
 augmentation part       34.6896677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8589
  2.2120  0.8786  0.8786  0.8087  0.2174  0.1580

  free energy =  -0.661680643824E+03  energy without entropy=  -0.661647489402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.9350386E-03  (-0.2528309E-03)
 number of electron     559.9999994 magnetization 
 augmentation part       34.6896677 magnetization 

  free energy =  -0.661679708786E+03  energy without entropy=  -0.661636918178E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4370       2 -39.1517       3 -38.3733       4 -38.3733       5 -39.8193
       6 -37.7942       7 -37.1868       8 -37.1868       9 -41.6247      10 -41.6247
      11 -44.7001      12 -44.7001      13 -44.4558      14 -45.0489      15 -44.3640
      16 -44.3640      17 -99.6403      18 -99.6403      19-100.1128      20-100.1128
      21 -95.9005      22 -95.9005      23 -96.0564      24 -96.0564      25 -96.9727
      26 -98.2334      27 -98.0338      28 -98.0338      29 -99.0925      30 -96.3898
      31 -95.8776      32 -95.8776      33 -79.7036      34 -79.7036      35 -79.3944
      36 -79.3944      37 -79.4677      38 -79.4677      39 -79.4701      40 -79.4701
      41 -80.0011      42 -80.0011      43 -79.6745      44 -79.6745      45 -78.7363
      46 -78.7363      47 -79.5465      48 -79.5465      49 -79.9025      50 -78.0591
      51 -78.0591      52 -80.2863      53 -80.2863      54 -80.5747      55 -80.5747
      56 -78.4020      57 -78.4020      58 -77.8370      59 -75.4013      60 -75.4013
      61 -75.7345      62 -75.7345      63 -75.5418      64 -75.5418      65 -75.5405
      66 -75.5405      67 -75.6549      68 -75.6549      69 -75.9252      70 -75.9252
      71 -75.6857      72 -75.6857      73 -75.9288      74 -75.9288      75 -81.4081
      76 -79.0312      77 -81.5417      78 -77.5751      79 -77.5751      80 -80.3476
      81 -80.3476      82 -81.0590      83 -81.0590      84 -77.3454      85 -77.3454
      86 -80.4015      87 -42.2854      88 -43.4313      89 -41.2170      90 -41.2170
      91 -41.9723      92 -41.9723      93 -43.5510      94 -43.5510      95 -43.4940
      96 -43.4940      97 -44.0630      98 -44.0630      99 -44.3295     100 -44.3295
     101 -41.9554     102 -41.9554     103 -42.4601     104 -42.4601     105 -41.7147
     106 -41.8769     107 -45.0468     108 -44.4737     109 -44.1079     110 -45.3908
     111 -43.7871     112 -45.3195     113 -40.0506     114 -40.0506     115 -41.2295
     116 -41.2295     117 -44.3080     118 -44.3080     119 -43.3177     120 -43.3177
     121 -44.1011     122 -44.1011     123 -44.8779     124 -44.8779     125 -41.1079
     126 -41.1079     127 -39.9540     128 -39.9540     129 -42.7750     130 -43.7932
 
 
 
 E-fermi :  -1.8441     XC(G=0):  -4.2242     alpha+bet : -3.1975

 Fermi energy:        -1.8441493767

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5060      2.00000
      2     -31.8838      2.00000
      3     -31.1071      2.00000
      4     -31.1070      2.00000
      5     -30.5170      2.00000
      6     -30.1481      2.00000
      7     -29.9137      2.00000
      8     -29.9125      2.00000
      9     -28.6669      2.00000
     10     -28.6591      2.00000
     11     -28.0078      2.00000
     12     -28.0036      2.00000
     13     -26.1685      2.00000
     14     -25.8646      2.00000
     15     -25.5979      2.00000
     16     -25.5900      2.00000
     17     -25.3141      2.00000
     18     -25.2607      2.00000
     19     -25.2349      2.00000
     20     -24.8970      2.00000
     21     -24.8943      2.00000
     22     -24.8842      2.00000
     23     -24.8804      2.00000
     24     -24.6514      2.00000
     25     -24.6109      2.00000
     26     -24.4677      2.00000
     27     -24.4061      2.00000
     28     -24.3818      2.00000
     29     -24.3816      2.00000
     30     -24.3695      2.00000
     31     -24.3690      2.00000
     32     -24.3104      2.00000
     33     -24.1642      2.00000
     34     -24.1625      2.00000
     35     -24.0478      2.00000
     36     -24.0452      2.00000
     37     -23.7673      2.00000
     38     -23.7657      2.00000
     39     -23.6573      2.00000
     40     -23.6256      2.00000
     41     -23.1270      2.00000
     42     -23.1254      2.00000
     43     -22.9887      2.00000
     44     -22.7201      2.00000
     45     -22.7198      2.00000
     46     -22.5490      2.00000
     47     -22.1222      2.00000
     48     -22.1156      2.00000
     49     -21.9108      2.00000
     50     -21.9086      2.00000
     51     -20.3843      2.00000
     52     -20.3831      2.00000
     53     -20.3719      2.00000
     54     -20.3703      2.00000
     55     -20.3079      2.00000
     56     -20.3077      2.00000
     57     -20.1788      2.00000
     58     -20.1763      2.00000
     59     -20.0222      2.00000
     60     -20.0220      2.00000
     61     -19.7811      2.00000
     62     -19.7757      2.00000
     63     -19.2129      2.00000
     64     -17.7488      2.00000
     65     -17.6774      2.00000
     66     -17.5794      2.00000
     67     -16.5212      2.00000
     68     -16.1839      2.00000
     69     -16.0184      2.00000
     70     -15.9365      2.00000
     71     -15.7608      2.00000
     72     -15.7356      2.00000
     73     -15.6783      2.00000
     74     -15.4374      2.00000
     75     -15.1575      2.00000
     76     -15.1541      2.00000
     77     -14.6688      2.00000
     78     -14.6622      2.00000
     79     -14.6049      2.00000
     80     -14.6004      2.00000
     81     -14.5528      2.00000
     82     -14.5507      2.00000
     83     -14.4788      2.00000
     84     -14.3037      2.00000
     85     -14.1059      2.00000
     86     -14.0412      2.00000
     87     -14.0342      2.00000
     88     -14.0109      2.00000
     89     -13.9875      2.00000
     90     -13.9282      2.00000
     91     -13.7024      2.00000
     92     -13.6977      2.00000
     93     -13.6390      2.00000
     94     -13.5812      2.00000
     95     -13.5032      2.00000
     96     -13.4958      2.00000
     97     -13.4678      2.00000
     98     -13.4358      2.00000
     99     -13.4189      2.00000
    100     -13.3968      2.00000
    101     -13.3791      2.00000
    102     -13.3541      2.00000
    103     -13.3483      2.00000
    104     -13.3458      2.00000
    105     -13.1688      2.00000
    106     -13.1657      2.00000
    107     -12.8645      2.00000
    108     -12.8411      2.00000
    109     -12.7491      2.00000
    110     -12.3051      2.00000
    111     -12.0512      2.00000
    112     -11.9412      2.00000
    113     -11.7058      2.00000
    114     -11.6723      2.00000
    115     -11.6090      2.00000
    116     -11.5195      2.00000
    117     -11.5061      2.00000
    118     -11.4913      2.00000
    119     -11.3395      2.00000
    120     -11.3173      2.00000
    121     -11.1464      2.00000
    122     -11.0939      2.00000
    123     -10.9335      2.00000
    124     -10.8340      2.00000
    125     -10.8275      2.00000
    126     -10.7900      2.00000
    127     -10.6831      2.00000
    128     -10.6697      2.00000
    129     -10.5644      2.00000
    130     -10.5388      2.00000
    131     -10.4890      2.00000
    132     -10.4769      2.00000
    133     -10.3054      2.00000
    134     -10.3049      2.00000
    135     -10.2473      2.00000
    136     -10.1927      2.00000
    137     -10.1346      2.00000
    138      -9.9659      2.00000
    139      -9.7685      2.00000
    140      -9.7524      2.00000
    141      -9.7450      2.00000
    142      -9.7085      2.00000
    143      -9.6594      2.00000
    144      -9.6440      2.00000
    145      -9.6400      2.00000
    146      -9.5969      2.00000
    147      -9.4417      2.00000
    148      -9.3560      2.00000
    149      -9.2061      2.00000
    150      -9.1208      2.00000
    151      -9.1203      2.00000
    152      -8.7811      2.00000
    153      -8.7314      2.00000
    154      -8.5611      2.00000
    155      -8.5495      2.00000
    156      -8.4499      2.00000
    157      -8.3905      2.00000
    158      -8.3835      2.00000
    159      -8.3051      2.00000
    160      -8.2766      2.00000
    161      -8.1773      2.00000
    162      -8.1538      2.00000
    163      -8.0813      2.00000
    164      -8.0732      2.00000
    165      -8.0032      2.00000
    166      -7.9969      2.00000
    167      -7.9463      2.00000
    168      -7.9394      2.00000
    169      -7.9083      2.00000
    170      -7.8595      2.00000
    171      -7.8075      2.00000
    172      -7.7800      2.00000
    173      -7.7725      2.00000
    174      -7.7179      2.00000
    175      -7.6846      2.00000
    176      -7.6797      2.00000
    177      -7.6506      2.00000
    178      -7.5531      2.00000
    179      -7.5381      2.00000
    180      -7.4875      2.00000
    181      -7.4581      2.00000
    182      -7.4195      2.00000
    183      -7.3830      2.00000
    184      -7.3386      2.00000
    185      -7.2760      2.00000
    186      -7.2559      2.00000
    187      -7.2557      2.00000
    188      -7.1948      2.00000
    189      -7.1881      2.00000
    190      -7.1765      2.00000
    191      -7.1619      2.00000
    192      -7.1315      2.00000
    193      -7.1018      2.00000
    194      -7.0821      2.00000
    195      -6.9899      2.00000
    196      -6.9783      2.00000
    197      -6.7895      2.00000
    198      -6.7574      2.00000
    199      -6.7174      2.00000
    200      -6.6667      2.00000
    201      -6.6082      2.00000
    202      -6.5815      2.00000
    203      -6.5274      2.00000
    204      -6.4974      2.00000
    205      -6.4948      2.00000
    206      -6.3875      2.00000
    207      -6.3713      2.00000
    208      -6.3356      2.00000
    209      -6.2379      2.00000
    210      -6.2233      2.00000
    211      -6.2085      2.00000
    212      -6.1953      2.00000
    213      -6.1209      2.00000
    214      -6.0728      2.00000
    215      -6.0389      2.00000
    216      -5.9902      2.00000
    217      -5.9498      2.00000
    218      -5.8738      2.00000
    219      -5.8682      2.00000
    220      -5.7969      2.00000
    221      -5.6866      2.00000
    222      -5.6721      2.00000
    223      -5.6318      2.00000
    224      -5.6085      2.00000
    225      -5.4988      2.00000
    226      -5.4782      2.00000
    227      -5.4559      2.00000
    228      -5.4107      2.00000
    229      -5.2642      2.00000
    230      -5.2538      2.00000
    231      -5.1437      2.00000
    232      -5.1217      2.00000
    233      -5.0860      2.00000
    234      -4.8905      2.00000
    235      -4.7663      2.00000
    236      -4.7372      2.00000
    237      -4.7221      2.00000
    238      -4.6268      2.00000
    239      -4.6177      2.00000
    240      -4.6090      2.00000
    241      -4.5563      2.00000
    242      -4.4061      2.00000
    243      -4.4004      2.00000
    244      -4.3549      2.00000
    245      -4.3097      2.00000
    246      -4.1849      2.00000
    247      -4.1418      2.00000
    248      -4.1362      2.00000
    249      -4.1081      2.00000
    250      -4.0830      2.00000
    251      -4.0488      2.00000
    252      -4.0476      2.00000
    253      -4.0165      2.00000
    254      -3.9767      2.00000
    255      -3.9431      2.00000
    256      -3.9102      2.00000
    257      -3.8580      2.00000
    258      -3.8357      2.00000
    259      -3.7992      2.00000
    260      -3.7923      2.00000
    261      -3.7770      2.00000
    262      -3.6934      2.00000
    263      -3.6927      2.00000
    264      -3.6245      2.00000
    265      -3.5786      2.00000
    266      -3.5650      2.00000
    267      -3.5290      2.00000
    268      -3.4170      2.00000
    269      -2.3370      2.00000
    270      -2.3012      2.00000
    271      -2.2950      2.00000
    272      -2.2260      2.00000
    273      -2.1347      2.00000
    274      -2.1105      2.00000
    275      -1.9900      1.99996
    276      -1.9786      1.99986
    277      -1.9719      1.99970
    278      -1.9298      1.98459
    279      -1.9041      1.91006
    280      -1.8696      1.52919
    281      -1.8479      1.08519
    282      -0.8635      0.00000
    283      -0.2209      0.00000
    284       0.1081      0.00000
    285       0.3219      0.00000
    286       0.5627      0.00000
    287       0.6798      0.00000
    288       0.7550      0.00000
    289       0.7761      0.00000
    290       1.2183      0.00000
    291       1.2335      0.00000
    292       1.4706      0.00000
    293       1.5039      0.00000
    294       1.5533      0.00000
    295       1.7264      0.00000
    296       1.9037      0.00000
    297       1.9357      0.00000
    298       1.9918      0.00000
    299       1.9965      0.00000
    300       2.1441      0.00000
    301       2.2558      0.00000
    302       2.3439      0.00000
    303       2.3507      0.00000
    304       2.3694      0.00000
    305       2.5130      0.00000
    306       2.5536      0.00000
    307       2.5828      0.00000
    308       2.6320      0.00000
    309       2.6598      0.00000
    310       2.6690      0.00000
    311       2.7462      0.00000
    312       2.8073      0.00000
    313       2.8568      0.00000
    314       2.8753      0.00000
    315       2.8769      0.00000
    316       3.0442      0.00000
    317       3.0796      0.00000
    318       3.0869      0.00000
    319       3.1006      0.00000
    320       3.1321      0.00000
    321       3.1495      0.00000
    322       3.1543      0.00000
    323       3.2658      0.00000
    324       3.3229      0.00000
    325       3.3249      0.00000
    326       3.3488      0.00000
    327       3.3784      0.00000
    328       3.4780      0.00000
    329       3.4934      0.00000
    330       3.5085      0.00000
    331       3.5464      0.00000
    332       3.5967      0.00000
    333       3.6258      0.00000
    334       3.6635      0.00000
    335       3.6979      0.00000
    336       3.7286      0.00000
    337       3.7408      0.00000
    338       3.7893      0.00000
    339       3.7945      0.00000
    340       3.8308      0.00000
    341       3.8930      0.00000
    342       3.9079      0.00000
    343       3.9252      0.00000
    344       3.9394      0.00000
    345       3.9622      0.00000
    346       4.0222      0.00000
    347       4.0690      0.00000
    348       4.1067      0.00000
    349       4.1134      0.00000
    350       4.1327      0.00000
    351       4.1962      0.00000
    352       4.2093      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.5060      2.00000
      2     -31.8838      2.00000
      3     -31.1071      2.00000
      4     -31.1070      2.00000
      5     -30.5170      2.00000
      6     -30.1481      2.00000
      7     -29.9137      2.00000
      8     -29.9125      2.00000
      9     -28.6668      2.00000
     10     -28.6591      2.00000
     11     -28.0079      2.00000
     12     -28.0037      2.00000
     13     -26.1685      2.00000
     14     -25.8646      2.00000
     15     -25.5980      2.00000
     16     -25.5901      2.00000
     17     -25.3141      2.00000
     18     -25.2607      2.00000
     19     -25.2348      2.00000
     20     -24.8967      2.00000
     21     -24.8928      2.00000
     22     -24.8847      2.00000
     23     -24.8820      2.00000
     24     -24.6511      2.00000
     25     -24.6106      2.00000
     26     -24.4672      2.00000
     27     -24.4056      2.00000
     28     -24.3821      2.00000
     29     -24.3819      2.00000
     30     -24.3690      2.00000
     31     -24.3685      2.00000
     32     -24.3104      2.00000
     33     -24.1651      2.00000
     34     -24.1633      2.00000
     35     -24.0475      2.00000
     36     -24.0448      2.00000
     37     -23.7675      2.00000
     38     -23.7659      2.00000
     39     -23.6572      2.00000
     40     -23.6256      2.00000
     41     -23.1271      2.00000
     42     -23.1255      2.00000
     43     -22.9887      2.00000
     44     -22.7201      2.00000
     45     -22.7197      2.00000
     46     -22.5489      2.00000
     47     -22.1388      2.00000
     48     -22.1320      2.00000
     49     -21.8913      2.00000
     50     -21.8894      2.00000
     51     -20.3831      2.00000
     52     -20.3819      2.00000
     53     -20.3725      2.00000
     54     -20.3709      2.00000
     55     -20.3075      2.00000
     56     -20.3073      2.00000
     57     -20.1817      2.00000
     58     -20.1791      2.00000
     59     -20.0244      2.00000
     60     -20.0241      2.00000
     61     -19.7811      2.00000
     62     -19.7757      2.00000
     63     -19.2130      2.00000
     64     -17.7495      2.00000
     65     -17.6772      2.00000
     66     -17.5798      2.00000
     67     -16.5210      2.00000
     68     -16.1837      2.00000
     69     -16.0183      2.00000
     70     -15.9367      2.00000
     71     -15.7607      2.00000
     72     -15.7361      2.00000
     73     -15.6782      2.00000
     74     -15.4378      2.00000
     75     -15.1575      2.00000
     76     -15.1530      2.00000
     77     -14.6678      2.00000
     78     -14.6619      2.00000
     79     -14.6032      2.00000
     80     -14.5991      2.00000
     81     -14.5529      2.00000
     82     -14.5506      2.00000
     83     -14.4789      2.00000
     84     -14.2971      2.00000
     85     -14.1059      2.00000
     86     -14.0455      2.00000
     87     -14.0128      2.00000
     88     -13.9956      2.00000
     89     -13.9879      2.00000
     90     -13.9592      2.00000
     91     -13.7093      2.00000
     92     -13.6982      2.00000
     93     -13.6392      2.00000
     94     -13.5806      2.00000
     95     -13.5028      2.00000
     96     -13.4958      2.00000
     97     -13.4658      2.00000
     98     -13.4363      2.00000
     99     -13.4187      2.00000
    100     -13.3994      2.00000
    101     -13.3770      2.00000
    102     -13.3537      2.00000
    103     -13.3483      2.00000
    104     -13.3459      2.00000
    105     -13.1526      2.00000
    106     -13.1520      2.00000
    107     -12.8855      2.00000
    108     -12.8669      2.00000
    109     -12.7431      2.00000
    110     -12.3071      2.00000
    111     -12.0363      2.00000
    112     -11.9710      2.00000
    113     -11.7118      2.00000
    114     -11.6650      2.00000
    115     -11.6608      2.00000
    116     -11.6032      2.00000
    117     -11.4716      2.00000
    118     -11.4451      2.00000
    119     -11.2995      2.00000
    120     -11.2669      2.00000
    121     -11.1212      2.00000
    122     -11.0806      2.00000
    123     -10.9370      2.00000
    124     -10.8344      2.00000
    125     -10.6996      2.00000
    126     -10.6981      2.00000
    127     -10.6940      2.00000
    128     -10.6855      2.00000
    129     -10.5778      2.00000
    130     -10.5226      2.00000
    131     -10.4865      2.00000
    132     -10.4725      2.00000
    133     -10.3078      2.00000
    134     -10.2993      2.00000
    135     -10.2500      2.00000
    136     -10.1915      2.00000
    137     -10.1713      2.00000
    138     -10.1326      2.00000
    139     -10.0438      2.00000
    140      -9.9537      2.00000
    141      -9.7655      2.00000
    142      -9.7434      2.00000
    143      -9.6812      2.00000
    144      -9.6630      2.00000
    145      -9.6252      2.00000
    146      -9.5585      2.00000
    147      -9.4383      2.00000
    148      -9.0836      2.00000
    149      -9.0756      2.00000
    150      -9.0143      2.00000
    151      -8.9819      2.00000
    152      -8.8109      2.00000
    153      -8.7786      2.00000
    154      -8.4960      2.00000
    155      -8.4572      2.00000
    156      -8.4160      2.00000
    157      -8.4081      2.00000
    158      -8.3796      2.00000
    159      -8.3604      2.00000
    160      -8.3274      2.00000
    161      -8.2429      2.00000
    162      -8.1918      2.00000
    163      -8.1885      2.00000
    164      -8.1289      2.00000
    165      -8.0887      2.00000
    166      -8.0555      2.00000
    167      -7.9196      2.00000
    168      -7.8821      2.00000
    169      -7.8513      2.00000
    170      -7.8032      2.00000
    171      -7.7581      2.00000
    172      -7.7258      2.00000
    173      -7.7195      2.00000
    174      -7.6774      2.00000
    175      -7.6671      2.00000
    176      -7.6388      2.00000
    177      -7.6305      2.00000
    178      -7.6118      2.00000
    179      -7.5863      2.00000
    180      -7.5627      2.00000
    181      -7.4998      2.00000
    182      -7.3934      2.00000
    183      -7.3763      2.00000
    184      -7.3043      2.00000
    185      -7.3026      2.00000
    186      -7.2735      2.00000
    187      -7.2485      2.00000
    188      -7.2013      2.00000
    189      -7.1907      2.00000
    190      -7.1777      2.00000
    191      -7.1580      2.00000
    192      -7.1322      2.00000
    193      -7.1131      2.00000
    194      -7.1038      2.00000
    195      -6.9882      2.00000
    196      -6.9748      2.00000
    197      -6.7743      2.00000
    198      -6.7550      2.00000
    199      -6.7161      2.00000
    200      -6.6556      2.00000
    201      -6.6072      2.00000
    202      -6.5843      2.00000
    203      -6.5290      2.00000
    204      -6.4966      2.00000
    205      -6.4945      2.00000
    206      -6.3811      2.00000
    207      -6.3722      2.00000
    208      -6.3680      2.00000
    209      -6.2655      2.00000
    210      -6.2340      2.00000
    211      -6.1951      2.00000
    212      -6.1893      2.00000
    213      -6.1174      2.00000
    214      -6.0792      2.00000
    215      -6.0366      2.00000
    216      -5.9908      2.00000
    217      -5.9526      2.00000
    218      -5.8630      2.00000
    219      -5.8504      2.00000
    220      -5.7993      2.00000
    221      -5.6696      2.00000
    222      -5.6632      2.00000
    223      -5.6464      2.00000
    224      -5.6346      2.00000
    225      -5.4979      2.00000
    226      -5.4573      2.00000
    227      -5.4442      2.00000
    228      -5.4068      2.00000
    229      -5.2498      2.00000
    230      -5.2379      2.00000
    231      -5.1339      2.00000
    232      -5.1155      2.00000
    233      -5.0840      2.00000
    234      -4.8878      2.00000
    235      -4.8029      2.00000
    236      -4.7867      2.00000
    237      -4.7586      2.00000
    238      -4.6478      2.00000
    239      -4.6244      2.00000
    240      -4.6225      2.00000
    241      -4.5538      2.00000
    242      -4.3808      2.00000
    243      -4.3792      2.00000
    244      -4.3227      2.00000
    245      -4.2762      2.00000
    246      -4.1859      2.00000
    247      -4.1543      2.00000
    248      -4.1275      2.00000
    249      -4.1145      2.00000
    250      -4.1027      2.00000
    251      -4.0504      2.00000
    252      -4.0470      2.00000
    253      -4.0235      2.00000
    254      -3.9634      2.00000
    255      -3.9318      2.00000
    256      -3.9230      2.00000
    257      -3.8627      2.00000
    258      -3.8371      2.00000
    259      -3.8355      2.00000
    260      -3.8105      2.00000
    261      -3.7865      2.00000
    262      -3.7178      2.00000
    263      -3.6997      2.00000
    264      -3.6242      2.00000
    265      -3.5763      2.00000
    266      -3.5612      2.00000
    267      -3.5320      2.00000
    268      -3.4222      2.00000
    269      -2.3317      2.00000
    270      -2.2979      2.00000
    271      -2.2973      2.00000
    272      -2.2273      2.00000
    273      -2.1124      2.00000
    274      -2.0900      2.00000
    275      -1.9941      1.99998
    276      -1.9820      1.99990
    277      -1.9803      1.99988
    278      -1.9365      1.99098
    279      -1.9054      1.91705
    280      -1.8729      1.58366
    281      -1.6616      0.00000
    282      -0.7048      0.00000
    283      -0.3213      0.00000
    284      -0.0703      0.00000
    285      -0.0606      0.00000
    286       0.4180      0.00000
    287       0.7618      0.00000
    288       0.9080      0.00000
    289       1.0895      0.00000
    290       1.1623      0.00000
    291       1.3463      0.00000
    292       1.4813      0.00000
    293       1.5263      0.00000
    294       1.5586      0.00000
    295       1.7804      0.00000
    296       1.7883      0.00000
    297       1.9867      0.00000
    298       2.0452      0.00000
    299       2.0815      0.00000
    300       2.2123      0.00000
    301       2.2699      0.00000
    302       2.3317      0.00000
    303       2.4010      0.00000
    304       2.4073      0.00000
    305       2.5377      0.00000
    306       2.5417      0.00000
    307       2.5836      0.00000
    308       2.6517      0.00000
    309       2.6938      0.00000
    310       2.7404      0.00000
    311       2.7581      0.00000
    312       2.8612      0.00000
    313       2.8857      0.00000
    314       2.9343      0.00000
    315       2.9750      0.00000
    316       2.9948      0.00000
    317       3.0243      0.00000
    318       3.0550      0.00000
    319       3.0811      0.00000
    320       3.1171      0.00000
    321       3.1424      0.00000
    322       3.1611      0.00000
    323       3.2064      0.00000
    324       3.3143      0.00000
    325       3.3184      0.00000
    326       3.3563      0.00000
    327       3.3763      0.00000
    328       3.4285      0.00000
    329       3.4934      0.00000
    330       3.5141      0.00000
    331       3.5409      0.00000
    332       3.5827      0.00000
    333       3.5987      0.00000
    334       3.6247      0.00000
    335       3.6505      0.00000
    336       3.6730      0.00000
    337       3.7008      0.00000
    338       3.7268      0.00000
    339       3.7775      0.00000
    340       3.8193      0.00000
    341       3.8472      0.00000
    342       3.8844      0.00000
    343       3.8931      0.00000
    344       3.9216      0.00000
    345       3.9280      0.00000
    346       3.9934      0.00000
    347       4.0193      0.00000
    348       4.0288      0.00000
    349       4.0363      0.00000
    350       4.0905      0.00000
    351       4.1041      0.00000
    352       4.2008      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.643  -0.316   0.000  -0.003   0.003   0.000  -0.003   0.003
 -0.316  -1.851   0.000  -0.004   0.005   0.000  -0.004   0.005
  0.000   0.000 -17.288   0.000  -0.000 -17.023   0.000  -0.000
 -0.003  -0.004   0.000 -17.303  -0.004   0.000 -17.037  -0.004
  0.003   0.005  -0.000  -0.004 -17.302  -0.000  -0.004 -17.036
  0.000   0.000 -17.023   0.000  -0.000 -16.754   0.000  -0.000
 -0.003  -0.004   0.000 -17.037  -0.004   0.000 -16.768  -0.004
  0.003   0.005  -0.000  -0.004 -17.036  -0.000  -0.004 -16.767
 -0.000  -0.000   0.004   0.000   0.000   0.004   0.000   0.000
  0.000   0.000  -0.004   0.000   0.000  -0.004   0.000   0.000
 -0.004  -0.001  -0.000  -0.005  -0.003  -0.000  -0.005  -0.003
 -0.003  -0.001   0.000   0.004  -0.003   0.000   0.003  -0.003
 -0.006  -0.001  -0.000   0.000   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.062   0.067   0.000   0.063  -0.068   0.000   0.000   0.003   0.002   0.004
 -0.007   0.197   0.000   0.095  -0.193   0.000  -0.061   0.151   0.000   0.000  -0.008  -0.010  -0.012
  0.000   0.000   3.764   0.000   0.000  -1.660   0.000   0.000  -0.062   0.060   0.000   0.000   0.000
 -0.062   0.095   0.000   2.721  -0.345   0.000  -0.790   0.295   0.000   0.000   0.018  -0.015  -0.041
  0.067  -0.193   0.000  -0.345   2.768   0.000   0.295  -0.824   0.000   0.000   0.033  -0.017  -0.010
  0.000   0.000  -1.660   0.000   0.000   1.570   0.000   0.000   0.050  -0.047   0.000   0.000   0.000
  0.063  -0.061   0.000  -0.790   0.295   0.000   0.868  -0.246   0.000   0.000  -0.008   0.009   0.036
 -0.068   0.151   0.000   0.295  -0.824   0.000  -0.246   0.889   0.000   0.000  -0.025   0.020   0.002
  0.000   0.000  -0.062   0.000   0.000   0.050   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.060   0.000   0.000  -0.047   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.003  -0.008   0.000   0.018   0.033   0.000  -0.008  -0.025   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.010   0.000  -0.015  -0.017   0.000   0.009   0.020   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.012   0.000  -0.041  -0.010   0.000   0.036   0.002   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196579
  Edisp (eV):   -8.20213

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89151.21100 88103.47523-99729.19436    -0.00000    -0.00000   316.48979
  Hartree 98268.81328 97890.37379-86293.98200     0.00000    -0.00000   234.84839
  E(xc)   -2501.45229 -2504.88373 -2506.37509     0.00000    -0.00000     0.29781
  Local  ************************178289.86770     0.00000     0.00000  -532.93383
  n-local  -659.80178  -679.43126  -682.98156    -0.00000    -0.00000    -1.51460
  augment   150.09501   159.31351   162.54967    -0.00000    -0.00000    -1.68946
  Kinetic 10101.41235 10281.92646 10294.12211     0.00001     0.00000   -12.91183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.44258    -8.80694    -6.92477     0.00000     0.00000     0.14735
  -------------------------------------------------------------------------------------
  Total      -7.72195    -1.67831    -4.27038     0.00000     0.00000     2.73361
  in kB      -3.35783    -0.72980    -1.85694     0.00000     0.00000     1.18869
  external pressure =       -1.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E+03 -.425E-12 0.732E+03   -.190E+03 0.156E-13 -.733E+03   -.175E+01 0.000E+00 0.147E+01   0.306E+00 -.155E-11 -.598E+00
   -.145E+03 -.229E-11 -.259E+02   0.146E+03 0.147E-12 0.239E+02   -.972E+00 0.000E+00 0.234E+01   0.243E-01 -.376E-12 -.488E+00
   0.312E+02 -.551E+02 0.113E+03   -.314E+02 0.543E+02 -.118E+03   0.152E+00 0.805E+00 0.426E+01   0.865E-01 -.860E-01 -.213E+00
   0.312E+02 0.551E+02 0.113E+03   -.314E+02 -.543E+02 -.118E+03   0.152E+00 -.805E+00 0.426E+01   0.865E-01 0.860E-01 -.213E+00
   -.118E+03 0.159E-11 0.471E+02   0.117E+03 -.182E-13 -.489E+02   0.133E+01 0.000E+00 0.204E+01   -.835E-01 -.279E-13 -.291E+00
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   -.266E+02 -.611E+02 -.195E+03   0.296E+02 0.670E+02 0.200E+03   -.299E+01 -.620E+01 -.476E+01   0.621E-02 -.130E-01 -.457E-02
   0.758E+00 -.391E+02 -.158E+03   0.630E+00 0.456E+02 0.160E+03   -.140E+01 -.655E+01 -.219E+01   0.270E-02 0.425E-02 -.870E-02
   0.758E+00 0.391E+02 -.158E+03   0.630E+00 -.456E+02 0.160E+03   -.140E+01 0.655E+01 -.219E+01   0.270E-02 -.425E-02 -.870E-02
   0.608E+02 0.496E+02 -.119E+03   -.661E+02 -.546E+02 0.118E+03   0.544E+01 0.517E+01 0.837E+00   -.358E-01 0.255E-01 -.234E-01
   0.608E+02 -.496E+02 -.119E+03   -.661E+02 0.546E+02 0.118E+03   0.544E+01 -.517E+01 0.837E+00   -.358E-01 -.255E-01 -.234E-01
   -.444E+02 0.244E+02 -.203E+03   0.493E+02 -.268E+02 0.210E+03   -.488E+01 0.241E+01 -.625E+01   -.158E-01 0.470E-01 0.134E-01
   -.444E+02 -.244E+02 -.203E+03   0.493E+02 0.268E+02 0.210E+03   -.488E+01 -.241E+01 -.625E+01   -.158E-01 -.470E-01 0.134E-01
   -.233E+02 0.775E+02 0.779E+02   0.261E+02 -.846E+02 -.789E+02   -.288E+01 0.721E+01 0.996E+00   0.907E-02 0.183E-01 -.301E-01
   -.233E+02 -.775E+02 0.779E+02   0.261E+02 0.846E+02 -.789E+02   -.288E+01 -.721E+01 0.996E+00   0.907E-02 -.183E-01 -.301E-01
   0.233E+02 0.332E+01 0.120E+03   -.279E+02 -.353E+01 -.124E+03   0.485E+01 0.179E+00 0.388E+01   0.362E-01 0.294E-01 -.246E-01
   0.233E+02 -.332E+01 0.120E+03   -.279E+02 0.353E+01 -.124E+03   0.485E+01 -.179E+00 0.388E+01   0.362E-01 -.294E-01 -.246E-01
   0.748E+01 0.205E-12 -.450E+02   -.757E+01 0.538E-14 0.501E+02   0.162E+00 0.000E+00 -.514E+01   0.291E-02 -.917E-13 -.283E-01
   0.540E+02 -.297E-12 0.134E+02   -.591E+02 0.279E-13 -.200E+02   0.511E+01 0.000E+00 0.633E+01   0.331E-02 -.171E-12 -.231E-01
 -----------------------------------------------------------------------------------------------
   0.788E+01 0.460E-11 -.222E+03   0.618E-12 0.173E-13 -.355E-11   -.674E+01 0.000E+00 0.240E+03   -.114E+01 -.234E-12 -.180E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.41112      8.02780      1.64104         0.026194      0.000000     -0.106968
      4.29653      8.02780      5.44067         0.055945      0.000000     -0.033313
      5.34801     13.04922      4.18453         0.053792     -0.010708      0.168019
      5.34801      3.00638      4.18453         0.053792      0.010708      0.168019
      1.22748      0.00000      4.87806        -0.146360      0.000000     -0.094152
      2.24262      0.00000     -0.09054        -0.071041      0.000000     -0.080866
      2.98195      5.60740      1.12005         0.008651     -0.027149      0.000099
      2.98195     10.44820      1.12005         0.008651      0.027149      0.000099
      9.49737     11.91224      2.82316         0.121054     -0.027641     -0.064538
      9.49737      4.14336      2.82316         0.121054      0.027641     -0.064538
      1.25580     11.90702      8.49904        -0.004251     -0.046737      0.110959
      1.25580      4.14858      8.49904        -0.004251      0.046737      0.110959
      7.65212      0.00000      9.10693         0.096484      0.000000     -0.150634
      3.17695      8.02780      9.06983        -0.031354      0.000000      0.058144
      5.38035     12.75841      7.95861        -0.135302      0.044886     -0.021893
      5.38035      3.29719      7.95861        -0.135302     -0.044886     -0.021893
      8.45626     13.33757      7.27146         0.319269      0.264903     -0.003794
      8.45626      2.71803      7.27146         0.319269     -0.264903     -0.003794
      3.48859     10.80564      7.56226         0.189983     -0.103137     -0.201343
      3.48859      5.24996      7.56226         0.189983      0.103137     -0.201343
      9.35940      5.54050      0.53469         0.215014     -0.048892      0.566121
      9.35940     10.51510      0.53469         0.215014      0.048892      0.566121
      4.60545      2.73977      1.06312        -0.254502      0.535001     -0.356651
      4.60545     13.31583      1.06312        -0.254502     -0.535001     -0.356651
      1.06902      8.02780      5.42216         0.028835      0.000000      0.003023
      8.24750      8.02780      9.91928        -0.027710      0.000000      0.000070
      3.77705     14.36991      7.06816        -0.251995     -0.194166     -0.109733
      3.77705      1.68569      7.06816        -0.251995      0.194166     -0.109733
      7.02748      0.00000      4.70044        -0.133824      0.000000      0.077417
     -0.17748      0.00000      2.07520         0.178533      0.000000      0.090640
      5.51201      6.02530      3.60867         0.035128      0.112729     -0.007169
      5.51201     10.03030      3.60867         0.035128     -0.112729     -0.007169
      3.40983     11.65002      8.81254        -0.024150      0.062541      0.155362
      3.40983      4.40558      8.81254        -0.024150     -0.062541      0.155362
      8.93916     12.09976      8.00099        -0.034510     -0.044393     -0.052950
      8.93916      3.95584      8.00099        -0.034510      0.044393     -0.052950
      7.03668     13.14391      6.92072        -0.506841      0.058554      0.049617
      7.03668      2.91169      6.92072        -0.506841     -0.058554      0.049617
      8.55275     14.45869      8.32407        -0.096008     -0.002741     -0.079964
      8.55275      1.59691      8.32407        -0.096008      0.002741     -0.079964
      3.91163      9.42134      7.94959         0.003055      0.097446     -0.068542
      3.91163      6.63426      7.94959         0.003055     -0.097446     -0.068542
      2.12786     10.83067      6.97435        -0.073919     -0.012808      0.062991
      2.12786      5.22493      6.97435        -0.073919      0.012808      0.062991
      9.28796     13.67063      6.13816         0.133988      0.021223      0.146335
      9.28796      2.38497      6.13816         0.133988     -0.021223      0.146335
      4.52975     11.33869      6.66937         0.025829      0.141506      0.074803
      4.52975      4.71691      6.66937         0.025829     -0.141506      0.074803
      1.31748      8.02780      8.40726         0.274358      0.000000     -0.271048
      8.35355     10.92662      4.33662        -0.137251     -0.010589      0.054357
      8.35355      5.12898      4.33662        -0.137251      0.010589      0.054357
      1.44436     13.86531      9.07586         0.013228     -0.096891      0.017878
      1.44436      2.19029      9.07586         0.013228      0.096891      0.017878
      6.34239     11.11134      9.00625        -0.191819     -0.006419      0.070220
      6.34239      4.94426      9.00625        -0.191819      0.006419      0.070220
      1.59586     11.02539      3.98817        -0.202231     -0.266455     -0.233569
      1.59586      5.03021      3.98817        -0.202231      0.266455     -0.233569
      2.89240      8.02780      2.45835         0.046440      0.000000     -0.137589
      5.01781      3.99414      0.40073        -0.230291     -0.429034      0.238503
      5.01781     12.06146      0.40073        -0.230291      0.429034      0.238503
      0.02858      4.06343      0.75772        -0.002638     -0.178940     -0.031671
      0.02858     11.99217      0.75772        -0.002638      0.178940     -0.031671
      0.75440      6.11805     -0.36192         0.351031      0.132633     -0.244258
      0.75440      9.93755     -0.36192         0.351031     -0.132633     -0.244258
      7.98891      5.80356      0.11081        -0.475194      0.090731     -0.205686
      7.98891     10.25204      0.11081        -0.475194     -0.090731     -0.205686
      3.96987      1.79295      0.13428         0.023170      0.092380      0.170441
      3.96987     14.26265      0.13428         0.023170     -0.092380      0.170441
      5.76185      2.10133      1.76950         0.146891     -0.116254      0.025520
      5.76185     13.95427      1.76950         0.146891      0.116254      0.025520
      9.54976      6.08625      1.97833        -0.064079      0.065563     -0.042534
      9.54976      9.96935      1.97833        -0.064079     -0.065563     -0.042534
      3.60025      3.10000      2.18814         0.011706     -0.057767      0.000744
      3.60025     12.95560      2.18814         0.011706      0.057767      0.000744
      4.80034      8.02780     10.44664         0.030739      0.000000      0.014685
      6.15383      0.00000     10.54533         0.229372      0.000000     -0.198000
     -0.58352      0.00000     10.56198         0.066832      0.000000      0.098220
      1.27459      2.55430      3.07800        -0.103736     -0.320617     -0.067060
      1.27459     13.50130      3.07800        -0.103736      0.320617     -0.067060
      5.58050     13.52170      9.82200        -0.012548      0.029627     -0.064404
      5.58050      2.53390      9.82200        -0.012548     -0.029627     -0.064404
      0.77851     10.58384      9.98633        -0.331884     -0.185498     -0.052682
      0.77851      5.47176      9.98633        -0.331884      0.185498     -0.052682
      7.95294      2.74384      2.85510        -0.172545     -0.161087     -0.200021
      7.95294     13.31176      2.85510        -0.172545      0.161087     -0.200021
      5.96791      0.00000      8.11011        -0.247446      0.000000     -0.351933
      1.18523      8.02780      7.38184         0.043623      0.000000      0.058793
      0.42776      8.02780      8.83004        -0.248880      0.000000      0.043773
      7.38697     10.81956      4.09257         0.119693     -0.131167      0.003213
      7.38697      5.23604      4.09257         0.119693      0.131167      0.003213
      8.68512     10.01190      4.24367         0.050877      0.009784      0.057430
      8.68512      6.04370      4.24367         0.050877     -0.009784      0.057430
      2.17729     14.26580      8.53494         0.038820     -0.050918     -0.082629
      2.17729      1.78980      8.53494         0.038820      0.050918     -0.082629
      0.56786     14.26856      8.80146         0.022358      0.088155     -0.016139
      0.56786      1.78704      8.80146         0.022358     -0.088155     -0.016139
      7.27396     11.01079      8.73044         0.245040     -0.002008     -0.155061
      7.27396      5.04481      8.73044         0.245040      0.002008     -0.155061
      5.92075     10.23119      8.97095         0.120365      0.063491     -0.089173
      5.92075      5.82441      8.97095         0.120365     -0.063491     -0.089173
      1.41469     10.18000      4.45744         0.052846      0.036532     -0.025412
      1.41469      5.87560      4.45744         0.052846     -0.036532     -0.025412
      2.02757     11.60468      4.62956         0.052309      0.123636      0.191201
      2.02757      4.45092      4.62956         0.052309     -0.123636      0.191201
      2.19218      8.02780      3.13860        -0.011126      0.000000     -0.007622
      3.76051      8.02780      2.90175         0.027689      0.000000     -0.017421
      4.67855      8.02780     11.41794         0.010294      0.000000     -0.086913
      5.78693      8.02780     10.28483        -0.125816      0.000000     -0.030443
      5.32099      0.00000      8.84399        -0.047420      0.000000      0.269213
     -0.92452      0.00000     11.47058         0.403770      0.000000      0.077173
      5.83339      0.00000     11.45491         0.158590      0.000000      0.220964
      0.38823      0.00000     10.50035        -0.128171      0.000000      0.383154
      2.18854      2.74246      2.62330        -0.008357     -0.065237     -0.006966
      2.18854     13.31314      2.62330        -0.008357      0.065237     -0.006966
      0.89282      1.76871      2.60110         0.073967      0.193125      0.037229
      0.89282     14.28689      2.60110         0.073967     -0.193125      0.037229
      5.94277     12.82127     10.39402         0.040168      0.258187      0.064649
      5.94277      3.23433     10.39402         0.040168     -0.258187      0.064649
      5.80287     14.44730     10.15065         0.006584      0.018980      0.202174
      5.80287      1.60830     10.15065         0.006584     -0.018980      0.202174
      0.06847      9.88598      9.88617         0.174243      0.213111      0.117818
      0.06847      6.16962      9.88617         0.174243     -0.213111      0.117818
      1.34828     10.28314     10.71804         0.037370      0.018628      0.004693
      1.34828      5.77246     10.71804         0.037370     -0.018628      0.004693
      8.31653      1.83434      2.72638         0.015244      0.136449     -0.000096
      8.31653     14.22126      2.72638         0.015244     -0.136449     -0.000096
      7.13604      2.69914      2.21954         0.287723      0.018853      0.171501
      7.13604     13.35646      2.21954         0.287723     -0.018853      0.171501
      6.97942      0.00000      5.98447         0.086136      0.000000     -0.072597
      5.35744      0.00000      7.34066         0.104622      0.000000     -0.311644
 -----------------------------------------------------------------------------------
    total drift:                               -0.004927      0.000000     -0.007478


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.8818349692 eV

  energy  without entropy=     -669.8390443615  energy(sigma->0) =     -669.86043967
 
 d Force = 0.6269889E-01[-0.735E-02, 0.133E+00]  d Energy = 0.6672408E-01-0.403E-02
 d Force = 0.1738812E+02[ 0.180E+02, 0.168E+02]  d Ewald  = 0.1738794E+02 0.182E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2865174E-01  (-0.9604549E+00)
 number of electron     559.9999977 magnetization 
 augmentation part       34.6618849 magnetization 

  free energy =  -0.661709295569E+03  energy without entropy=  -0.661669638450E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5018623E-01  (-0.6184393E-01)
 number of electron     559.9999978 magnetization 
 augmentation part       34.5981457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2541
  0.2541

  free energy =  -0.661759481802E+03  energy without entropy=  -0.661717193853E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2208199E-01  (-0.5967148E-01)
 number of electron     559.9999977 magnetization 
 augmentation part       34.7186060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4111
  0.6395  0.1826

  free energy =  -0.661737399813E+03  energy without entropy=  -0.661711343729E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1723968E-01  (-0.2932044E-01)
 number of electron     559.9999977 magnetization 
 augmentation part       34.5572574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4015
  0.9222  0.1412  0.1412

  free energy =  -0.661754639492E+03  energy without entropy=  -0.661710343603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2511887E-01  (-0.1858976E-01)
 number of electron     559.9999977 magnetization 
 augmentation part       34.6824807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6269
  1.2154  1.0043  0.1712  0.1167

  free energy =  -0.661729520627E+03  energy without entropy=  -0.661694669070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1398726E-02  (-0.1048208E-02)
 number of electron     559.9999977 magnetization 
 augmentation part       34.6566075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8416
  1.9872  1.0912  0.8414  0.1721  0.1162

  free energy =  -0.661728121901E+03  energy without entropy=  -0.661687766446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2045985E-03  (-0.7371217E-04)
 number of electron     559.9999977 magnetization 
 augmentation part       34.6566075 magnetization 

  free energy =  -0.661728326500E+03  energy without entropy=  -0.661686790292E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4374       2 -39.1564       3 -38.3669       4 -38.3669       5 -39.7990
       6 -37.7847       7 -37.1871       8 -37.1871       9 -41.6375      10 -41.6375
      11 -44.6943      12 -44.6943      13 -44.4448      14 -45.0615      15 -44.3486
      16 -44.3486      17 -99.6400      18 -99.6400      19-100.1171      20-100.1171
      21 -95.9218      22 -95.9218      23 -96.0375      24 -96.0375      25 -96.9773
      26 -98.2265      27 -98.0114      28 -98.0114      29 -99.0994      30 -96.3787
      31 -95.8814      32 -95.8814      33 -79.6900      34 -79.6900      35 -79.3958
      36 -79.3958      37 -79.4392      38 -79.4392      39 -79.4862      40 -79.4862
      41 -80.0114      42 -80.0114      43 -79.6748      44 -79.6748      45 -78.7472
      46 -78.7472      47 -79.5604      48 -79.5604      49 -79.8978      50 -78.0644
      51 -78.0644      52 -80.2799      53 -80.2799      54 -80.5744      55 -80.5744
      56 -78.4062      57 -78.4062      58 -77.8389      59 -75.4018      60 -75.4018
      61 -75.7664      62 -75.7664      63 -75.5544      64 -75.5544      65 -75.5517
      66 -75.5517      67 -75.6273      68 -75.6273      69 -75.8953      70 -75.8953
      71 -75.7194      72 -75.7194      73 -75.9098      74 -75.9098      75 -81.4141
      76 -79.0104      77 -81.5301      78 -77.5798      79 -77.5798      80 -80.3372
      81 -80.3372      82 -81.0687      83 -81.0687      84 -77.3470      85 -77.3470
      86 -80.3996      87 -42.2801      88 -43.4014      89 -41.2246      90 -41.2246
      91 -41.9749      92 -41.9749      93 -43.5373      94 -43.5373      95 -43.4877
      96 -43.4877      97 -44.0351      98 -44.0351      99 -44.3413     100 -44.3413
     101 -41.9710     102 -41.9710     103 -42.4363     104 -42.4363     105 -41.7094
     106 -41.8801     107 -45.0573     108 -44.4779     109 -44.1058     110 -45.3666
     111 -43.7352     112 -45.3003     113 -40.0306     114 -40.0306     115 -41.2567
     116 -41.2567     117 -44.2939     118 -44.2939     119 -43.3029     120 -43.3029
     121 -44.1214     122 -44.1214     123 -44.8756     124 -44.8756     125 -41.1074
     126 -41.1074     127 -39.9618     128 -39.9618     129 -42.7960     130 -43.7906
 
 
 
 E-fermi :  -1.8451     XC(G=0):  -4.2167     alpha+bet : -3.1975

 Fermi energy:        -1.8450734338

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.4862      2.00000
      2     -31.8886      2.00000
      3     -31.1007      2.00000
      4     -31.1007      2.00000
      5     -30.5074      2.00000
      6     -30.1485      2.00000
      7     -29.9140      2.00000
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    240      -4.6294      2.00000
    241      -4.5575      2.00000
    242      -4.3666      2.00000
    243      -4.3665      2.00000
    244      -4.3132      2.00000
    245      -4.2682      2.00000
    246      -4.1799      2.00000
    247      -4.1574      2.00000
    248      -4.1204      2.00000
    249      -4.1092      2.00000
    250      -4.0963      2.00000
    251      -4.0562      2.00000
    252      -4.0442      2.00000
    253      -4.0290      2.00000
    254      -3.9684      2.00000
    255      -3.9384      2.00000
    256      -3.9187      2.00000
    257      -3.8552      2.00000
    258      -3.8390      2.00000
    259      -3.8311      2.00000
    260      -3.8041      2.00000
    261      -3.7874      2.00000
    262      -3.7264      2.00000
    263      -3.7035      2.00000
    264      -3.6360      2.00000
    265      -3.5910      2.00000
    266      -3.5661      2.00000
    267      -3.5386      2.00000
    268      -3.4233      2.00000
    269      -2.3203      2.00000
    270      -2.3085      2.00000
    271      -2.2814      2.00000
    272      -2.2450      2.00000
    273      -2.1088      2.00000
    274      -2.0854      2.00000
    275      -2.0074      2.00000
    276      -1.9924      1.99997
    277      -1.9769      1.99981
    278      -1.9326      1.98668
    279      -1.9105      1.93576
    280      -1.8754      1.60972
    281      -1.6587      0.00000
    282      -0.7031      0.00000
    283      -0.3218      0.00000
    284      -0.0757      0.00000
    285      -0.0570      0.00000
    286       0.4207      0.00000
    287       0.7566      0.00000
    288       0.9085      0.00000
    289       1.0895      0.00000
    290       1.1654      0.00000
    291       1.3465      0.00000
    292       1.4809      0.00000
    293       1.5286      0.00000
    294       1.5569      0.00000
    295       1.7741      0.00000
    296       1.7950      0.00000
    297       1.9858      0.00000
    298       2.0434      0.00000
    299       2.0875      0.00000
    300       2.2124      0.00000
    301       2.2683      0.00000
    302       2.3338      0.00000
    303       2.4062      0.00000
    304       2.4098      0.00000
    305       2.5268      0.00000
    306       2.5389      0.00000
    307       2.5814      0.00000
    308       2.6500      0.00000
    309       2.6893      0.00000
    310       2.7406      0.00000
    311       2.7637      0.00000
    312       2.8649      0.00000
    313       2.8839      0.00000
    314       2.9371      0.00000
    315       2.9800      0.00000
    316       2.9970      0.00000
    317       3.0250      0.00000
    318       3.0586      0.00000
    319       3.0872      0.00000
    320       3.1207      0.00000
    321       3.1460      0.00000
    322       3.1620      0.00000
    323       3.2133      0.00000
    324       3.3126      0.00000
    325       3.3185      0.00000
    326       3.3570      0.00000
    327       3.3660      0.00000
    328       3.4319      0.00000
    329       3.5083      0.00000
    330       3.5186      0.00000
    331       3.5417      0.00000
    332       3.5819      0.00000
    333       3.5991      0.00000
    334       3.6309      0.00000
    335       3.6499      0.00000
    336       3.6759      0.00000
    337       3.7007      0.00000
    338       3.7225      0.00000
    339       3.7813      0.00000
    340       3.8227      0.00000
    341       3.8473      0.00000
    342       3.8829      0.00000
    343       3.8959      0.00000
    344       3.9286      0.00000
    345       3.9303      0.00000
    346       3.9972      0.00000
    347       4.0214      0.00000
    348       4.0315      0.00000
    349       4.0405      0.00000
    350       4.0945      0.00000
    351       4.1039      0.00000
    352       4.2046      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.643  -0.316  -0.000  -0.003   0.003  -0.000  -0.003   0.003
 -0.316  -1.851  -0.000  -0.004   0.005  -0.000  -0.004   0.005
 -0.000  -0.000 -17.288  -0.000  -0.000 -17.023  -0.000  -0.000
 -0.003  -0.004  -0.000 -17.303  -0.004  -0.000 -17.037  -0.004
  0.003   0.005  -0.000  -0.004 -17.302  -0.000  -0.004 -17.036
 -0.000  -0.000 -17.023  -0.000  -0.000 -16.754  -0.000  -0.000
 -0.003  -0.004  -0.000 -17.037  -0.004  -0.000 -16.768  -0.004
  0.003   0.005  -0.000  -0.004 -17.036  -0.000  -0.004 -16.767
 -0.000  -0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.004  -0.000  -0.000
 -0.004  -0.001   0.000  -0.005  -0.003   0.000  -0.005  -0.002
 -0.003  -0.001  -0.000   0.004  -0.003  -0.000   0.003  -0.003
 -0.006  -0.001   0.000   0.000   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.062   0.068   0.000   0.063  -0.069   0.000   0.000   0.003   0.003   0.004
 -0.007   0.197   0.000   0.093  -0.190   0.000  -0.059   0.149   0.000   0.000  -0.008  -0.010  -0.012
  0.000   0.000   3.752   0.000   0.000  -1.650   0.000   0.000  -0.062   0.059   0.000   0.000   0.000
 -0.062   0.093   0.000   2.724  -0.351   0.000  -0.793   0.299   0.000   0.000   0.018  -0.015  -0.041
  0.068  -0.190   0.000  -0.351   2.767   0.000   0.299  -0.823   0.000   0.000   0.033  -0.017  -0.011
  0.000   0.000  -1.650   0.000   0.000   1.563   0.000   0.000   0.049  -0.046   0.000   0.000   0.000
  0.063  -0.059   0.000  -0.793   0.299   0.000   0.870  -0.250   0.000   0.000  -0.008   0.009   0.035
 -0.069   0.149   0.000   0.299  -0.823   0.000  -0.250   0.888   0.000   0.000  -0.025   0.020   0.002
  0.000   0.000  -0.062   0.000   0.000   0.049   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.059   0.000   0.000  -0.046   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.003  -0.008   0.000   0.018   0.033   0.000  -0.008  -0.025   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.010   0.000  -0.015  -0.017   0.000   0.009   0.020   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.012   0.000  -0.041  -0.011   0.000   0.035   0.002   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196604
  Edisp (eV):   -8.20064

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89132.96158 88100.14627-99716.25458    -0.00000    -0.00000   316.98571
  Hartree 98261.44029 97881.06489-86281.91256     0.00000    -0.00000   234.04241
  E(xc)   -2501.43123 -2504.85578 -2506.33795     0.00000     0.00000     0.30564
  Local  ************************178266.09516     0.00000     0.00000  -531.34797
  n-local  -660.53596  -679.22883  -682.99975     0.00000    -0.00000    -1.57385
  augment   150.26152   159.35628   162.57129     0.00000    -0.00000    -1.71805
  Kinetic 10103.87540 10281.88369 10293.59085     0.00001     0.00000   -13.64973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.44104    -8.80601    -6.91424     0.00000     0.00000     0.14973
  -------------------------------------------------------------------------------------
  Total      -8.44371     0.72248    -3.51387     0.00000     0.00000     3.19390
  in kB      -3.67168     0.31416    -1.52798     0.00000     0.00000     1.38884
  external pressure =       -1.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E+03 0.906E-12 0.732E+03   -.190E+03 -.192E-11 -.733E+03   -.174E+01 0.000E+00 0.147E+01   -.948E-02 -.954E-12 -.904E-01
   -.145E+03 0.227E-11 -.268E+02   0.146E+03 0.271E-11 0.245E+02   -.988E+00 0.000E+00 0.235E+01   0.135E-01 -.150E-11 -.208E+00
   0.312E+02 -.545E+02 0.113E+03   -.314E+02 0.536E+02 -.117E+03   0.172E+00 0.786E+00 0.426E+01   0.242E-01 0.179E-01 -.218E+00
   0.312E+02 0.545E+02 0.113E+03   -.314E+02 -.536E+02 -.117E+03   0.172E+00 -.786E+00 0.426E+01   0.242E-01 -.179E-01 -.218E+00
   -.118E+03 -.198E-12 0.487E+02   0.117E+03 -.281E-11 -.507E+02   0.131E+01 0.000E+00 0.204E+01   -.293E-01 0.213E-11 -.166E+00
   0.163E+03 -.991E-13 0.116E+04   -.159E+03 -.149E-11 -.116E+04   -.382E+01 0.000E+00 -.134E+01   0.120E+00 0.133E-12 0.208E-02
   -.125E+03 -.118E+03 0.984E+03   0.124E+03 0.117E+03 -.984E+03   0.220E+00 0.976E+00 0.134E+00   0.614E-01 -.806E-01 -.831E-01
   -.125E+03 0.118E+03 0.984E+03   0.124E+03 -.117E+03 -.984E+03   0.220E+00 -.976E+00 0.134E+00   0.614E-01 0.806E-01 -.831E-01
   0.805E+01 -.186E+02 0.953E+02   -.836E+01 0.184E+02 -.969E+02   0.410E+00 0.148E+00 0.152E+01   -.416E-02 0.296E-02 -.313E-01
   0.805E+01 0.186E+02 0.953E+02   -.836E+01 -.184E+02 -.969E+02   0.410E+00 -.148E+00 0.152E+01   -.416E-02 -.296E-02 -.313E-01
   0.102E+02 0.108E+01 -.194E+03   -.110E+02 -.974E+00 0.194E+03   0.727E+00 -.149E+00 0.138E+00   -.636E-02 0.212E-01 -.308E-01
   0.102E+02 -.108E+01 -.194E+03   -.110E+02 0.974E+00 0.194E+03   0.727E+00 0.149E+00 0.138E+00   -.636E-02 -.212E-01 -.308E-01
   -.732E+01 -.128E-11 -.217E+03   0.756E+01 -.438E-12 0.216E+03   -.147E+00 0.000E+00 0.662E+00   0.257E-02 0.473E-12 -.179E-01
   0.104E+02 0.471E-12 -.265E+03   -.102E+02 0.404E-12 0.261E+03   -.188E+00 0.000E+00 0.350E+01   0.582E-02 -.325E-12 -.466E-01
   0.951E+01 -.148E+02 -.146E+03   -.895E+01 0.151E+02 0.146E+03   -.811E+00 -.258E+00 0.143E+00   0.531E-02 0.103E-01 -.296E-01
   0.951E+01 0.148E+02 -.146E+03   -.895E+01 -.151E+02 0.146E+03   -.811E+00 0.258E+00 0.143E+00   0.531E-02 -.103E-01 -.296E-01
   -.133E+02 0.343E+02 -.308E+03   0.159E+02 -.338E+02 0.302E+03   -.239E+01 -.427E+00 0.641E+01   -.409E-02 0.246E-01 -.921E-01
   -.133E+02 -.343E+02 -.308E+03   0.159E+02 0.338E+02 0.302E+03   -.239E+01 0.427E+00 0.641E+01   -.409E-02 -.246E-01 -.921E-01
   0.328E+00 0.247E+02 -.367E+03   -.600E+00 -.221E+02 0.366E+03   0.414E+00 -.268E+01 0.116E+01   0.941E-02 0.605E-01 -.142E+00
   0.328E+00 -.247E+02 -.367E+03   -.600E+00 0.221E+02 0.366E+03   0.414E+00 0.268E+01 0.116E+01   0.941E-02 -.605E-01 -.142E+00
   0.397E+02 0.191E+02 0.732E+03   -.406E+02 -.174E+02 -.736E+03   0.105E+01 -.155E+01 0.423E+01   -.190E-01 -.190E-01 -.230E-01
   0.397E+02 -.191E+02 0.732E+03   -.406E+02 0.174E+02 -.736E+03   0.105E+01 0.155E+01 0.423E+01   -.190E-01 0.190E-01 -.230E-01
   -.320E+02 0.493E+02 0.662E+03   0.331E+02 -.481E+02 -.667E+03   -.136E+01 -.890E+00 0.459E+01   0.353E-01 0.206E-01 -.153E+00
   -.320E+02 -.493E+02 0.662E+03   0.331E+02 0.481E+02 -.667E+03   -.136E+01 0.890E+00 0.459E+01   0.353E-01 -.206E-01 -.153E+00
   0.146E+03 -.181E-11 -.570E+02   -.147E+03 0.173E-11 0.566E+02   0.621E+00 0.000E+00 0.577E+00   -.148E-01 -.202E-11 -.163E+00
   0.561E+02 -.642E-11 -.808E+03   -.565E+02 0.644E-12 0.808E+03   0.458E+00 0.000E+00 -.456E+00   -.363E-01 -.226E-11 -.613E-01
   0.720E+02 -.892E+02 -.282E+03   -.723E+02 0.900E+02 0.281E+03   0.108E+00 -.989E+00 0.805E+00   0.341E-02 0.183E-01 -.106E+00
   0.720E+02 0.892E+02 -.282E+03   -.723E+02 -.900E+02 0.281E+03   0.108E+00 0.989E+00 0.805E+00   0.341E-02 -.183E-01 -.106E+00
   0.492E+02 0.633E-13 0.185E+03   -.488E+02 -.202E-11 -.191E+03   -.582E+00 0.000E+00 0.551E+01   -.515E-02 0.205E-11 -.130E+00
   0.506E+02 0.381E-12 0.668E+03   -.514E+02 -.213E-11 -.669E+03   0.107E+01 0.000E+00 0.127E+01   -.163E-01 -.122E-12 -.755E-01
   -.353E+02 -.773E+02 0.271E+03   0.348E+02 0.772E+02 -.271E+03   0.487E+00 0.182E+00 0.693E+00   0.886E-02 -.288E-01 -.141E+00
   -.353E+02 0.773E+02 0.271E+03   0.348E+02 -.772E+02 -.271E+03   0.487E+00 -.182E+00 0.693E+00   0.886E-02 0.288E-01 -.141E+00
   0.183E+02 -.127E+03 -.854E+03   -.171E+02 0.149E+03 0.891E+03   -.114E+01 -.225E+02 -.377E+02   0.463E-02 0.847E-01 -.104E+00
   0.183E+02 0.127E+03 -.854E+03   -.171E+02 -.149E+03 0.891E+03   -.114E+01 0.225E+02 -.377E+02   0.463E-02 -.847E-01 -.104E+00
   -.532E+02 0.282E+03 -.550E+03   0.580E+02 -.317E+03 0.567E+03   -.478E+01 0.348E+02 -.169E+02   -.202E-01 0.432E-01 -.957E-01
   -.532E+02 -.282E+03 -.550E+03   0.580E+02 0.317E+03 0.567E+03   -.478E+01 -.348E+02 -.169E+02   -.202E-01 -.432E-01 -.957E-01
   0.210E+03 0.587E+02 -.165E+03   -.248E+03 -.635E+02 0.147E+03   0.372E+02 0.488E+01 0.185E+02   0.104E-01 0.240E-01 -.952E-01
   0.210E+03 -.587E+02 -.165E+03   -.248E+03 0.635E+02 0.147E+03   0.372E+02 -.488E+01 0.185E+02   0.104E-01 -.240E-01 -.952E-01
   -.382E+02 -.139E+03 -.639E+03   0.420E+02 0.161E+03 0.663E+03   -.374E+01 -.224E+02 -.236E+02   -.768E-02 0.226E-01 -.667E-01
   -.382E+02 0.139E+03 -.639E+03   0.420E+02 -.161E+03 0.663E+03   -.374E+01 0.224E+02 -.236E+02   -.768E-02 -.226E-01 -.667E-01
   -.126E+03 0.216E+03 -.515E+03   0.143E+03 -.251E+03 0.520E+03   -.173E+02 0.345E+02 -.506E+01   0.377E-01 0.622E-01 -.196E+00
   -.126E+03 -.216E+03 -.515E+03   0.143E+03 0.251E+03 0.520E+03   -.173E+02 -.345E+02 -.506E+01   0.377E-01 -.622E-01 -.196E+00
   0.254E+03 0.141E+02 -.158E+03   -.294E+03 -.185E+02 0.132E+03   0.404E+02 0.437E+01 0.260E+02   -.919E-02 0.479E-01 -.135E+00
   0.254E+03 -.141E+02 -.158E+03   -.294E+03 0.185E+02 0.132E+03   0.404E+02 -.437E+01 0.260E+02   -.919E-02 -.479E-01 -.135E+00
   -.177E+03 -.575E+02 0.756E+02   0.206E+03 0.679E+02 -.118E+03   -.287E+02 -.103E+02 0.429E+02   -.135E-01 0.170E-01 -.105E+00
   -.177E+03 0.575E+02 0.756E+02   0.206E+03 -.679E+02 -.118E+03   -.287E+02 0.103E+02 0.429E+02   -.135E-01 -.170E-01 -.105E+00
   -.187E+03 -.449E+02 -.384E+02   0.219E+03 0.569E+02 0.342E+01   -.316E+02 -.119E+02 0.352E+02   0.185E-01 0.419E-01 -.126E+00
   -.187E+03 0.449E+02 -.384E+02   0.219E+03 -.569E+02 0.342E+01   -.316E+02 0.119E+02 0.352E+02   0.185E-01 -.419E-01 -.126E+00
   0.808E+02 0.680E-12 -.550E+03   -.567E+02 0.135E-11 0.559E+03   -.238E+02 0.000E+00 -.899E+01   -.798E-01 -.161E-11 -.247E+00
   0.267E+02 0.527E+02 0.367E+01   -.107E+02 -.186E+02 0.124E+02   -.162E+02 -.342E+02 -.159E+02   -.370E-02 0.177E-01 -.117E+00
   0.267E+02 -.527E+02 0.367E+01   -.107E+02 0.186E+02 0.124E+02   -.162E+02 0.342E+02 -.159E+02   -.370E-02 -.177E-01 -.117E+00
   -.882E+02 -.312E+02 -.742E+03   0.931E+02 0.123E+02 0.773E+03   -.491E+01 0.189E+02 -.304E+02   -.135E-01 0.282E-01 -.520E-01
   -.882E+02 0.312E+02 -.742E+03   0.931E+02 -.123E+02 0.773E+03   -.491E+01 -.189E+02 -.304E+02   -.135E-01 -.282E-01 -.520E-01
   -.585E+02 0.943E+02 -.691E+03   0.431E+02 -.621E+02 0.706E+03   0.152E+02 -.322E+02 -.148E+02   0.294E-01 0.746E-01 -.853E-01
   -.585E+02 -.943E+02 -.691E+03   0.431E+02 0.621E+02 0.706E+03   0.152E+02 0.322E+02 -.148E+02   0.294E-01 -.746E-01 -.853E-01
   -.220E+02 0.192E+02 0.151E+03   0.158E+02 -.134E+02 -.192E+03   0.605E+01 -.601E+01 0.409E+02   -.658E-02 0.120E-01 -.117E+00
   -.220E+02 -.192E+02 0.151E+03   0.158E+02 0.134E+02 -.192E+03   0.605E+01 0.601E+01 0.409E+02   -.658E-02 -.120E-01 -.117E+00
   -.458E+02 0.290E-11 0.463E+03   0.382E+02 0.864E-12 -.506E+03   0.760E+01 0.000E+00 0.435E+02   0.491E-02 -.914E-12 -.806E-01
   -.133E+03 -.221E+03 0.890E+03   0.149E+03 0.260E+03 -.913E+03   -.164E+02 -.397E+02 0.234E+02   -.108E-01 -.815E-01 0.688E-02
   -.133E+03 0.221E+03 0.890E+03   0.149E+03 -.260E+03 -.913E+03   -.164E+02 0.397E+02 0.234E+02   -.108E-01 0.815E-01 0.688E-02
   -.739E+01 0.324E+03 0.728E+03   0.146E+02 -.367E+03 -.731E+03   -.728E+01 0.421E+02 0.307E+01   -.135E-01 0.187E-02 -.273E-01
   -.739E+01 -.324E+03 0.728E+03   0.146E+02 0.367E+03 -.731E+03   -.728E+01 -.421E+02 0.307E+01   -.135E-01 -.187E-02 -.273E-01
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 -----------------------------------------------------------------------------------------------
   0.575E+01 0.144E-10 -.234E+03   0.838E-12 0.105E-12 0.277E-12   -.590E+01 0.000E+00 0.242E+03   0.168E+00 0.476E-11 -.795E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.40851      8.02780      1.64225         0.035925      0.000000     -0.129716
      4.29565      8.02780      5.44004         0.053651      0.000000     -0.031632
      5.35320     13.04580      4.18576         0.050988     -0.006545      0.172614
      5.35320      3.00980      4.18576         0.050988      0.006545      0.172614
      1.21762      0.00000      4.86254        -0.133537      0.000000     -0.076735
      2.23712      0.00000     -0.09596        -0.082055      0.000000     -0.086884
      2.98510      5.60923      1.11766        -0.012898     -0.020076     -0.005418
      2.98510     10.44637      1.11766        -0.012898      0.020076     -0.005418
      9.49947     11.91160      2.82285         0.108617     -0.022897     -0.077083
      9.49947      4.14400      2.82285         0.108617      0.022897     -0.077083
      1.25545     11.90538      8.49883        -0.021998     -0.040208      0.095571
      1.25545      4.15022      8.49883        -0.021998      0.040208      0.095571
      7.65058      0.00000      9.11007         0.095285      0.000000     -0.108780
      3.17738      8.02780      9.06755        -0.016287      0.000000      0.012702
      5.37838     12.76142      7.95898        -0.134512      0.078757     -0.035753
      5.37838      3.29418      7.95898        -0.134512     -0.078757     -0.035753
      8.45763     13.34166      7.27340         0.153120      0.191752     -0.039606
      8.45763      2.71394      7.27340         0.153120     -0.191752     -0.039606
      3.48900     10.80663      7.56080         0.141875     -0.044329     -0.129476
      3.48900      5.24897      7.56080         0.141875      0.044329     -0.129476
      9.36263      5.54156      0.53607         0.107350      0.106886      0.284375
      9.36263     10.51404      0.53607         0.107350     -0.106886      0.284375
      4.60365      2.74077      1.06521        -0.279410      0.323072     -0.146802
      4.60365     13.31483      1.06521        -0.279410     -0.323072     -0.146802
      1.06750      8.02780      5.42041         0.027589      0.000000      0.005052
      8.24234      8.02780      9.91645        -0.017023      0.000000     -0.003598
      3.77378     14.37525      7.06855        -0.244577     -0.215012     -0.101040
      3.77378      1.68035      7.06855        -0.244577      0.215012     -0.101040
      7.02147      0.00000      4.69975        -0.132130      0.000000      0.014857
     -0.17837      0.00000      2.06654         0.171999      0.000000      0.098040
      5.51456      6.02905      3.60885         0.032715      0.108274     -0.005200
      5.51456     10.02655      3.60885         0.032715     -0.108274     -0.005200
      3.40601     11.64947      8.81279         0.005487      0.047133      0.139484
      3.40601      4.40613      8.81279         0.005487     -0.047133      0.139484
      8.93447     12.09915      7.99839         0.038561     -0.031481     -0.004690
      8.93447      3.95645      7.99839         0.038561      0.031481     -0.004690
      7.03645     13.14762      6.92316        -0.468899      0.089211      0.050254
      7.03645      2.90798      6.92316        -0.468899     -0.089211      0.050254
      8.55186     14.46172      8.32695        -0.048065     -0.043354     -0.108371
      8.55186      1.59388      8.32695        -0.048065      0.043354     -0.108371
      3.91197      9.42299      7.94761         0.021066      0.063058     -0.068404
      3.91197      6.63261      7.94761         0.021066     -0.063058     -0.068404
      2.12782     10.83153      6.97425        -0.067984     -0.026189      0.023123
      2.12782      5.22407      6.97425        -0.067984      0.026189      0.023123
      9.28722     13.67069      6.13798         0.158894      0.059649      0.156804
      9.28722      2.38491      6.13798         0.158894     -0.059649      0.156804
      4.53055     11.34413      6.67131         0.017085      0.110114      0.052612
      4.53055      4.71147      6.67131         0.017085     -0.110114      0.052612
      1.31879      8.02780      8.40356         0.172661      0.000000     -0.202721
      8.35590     10.92551      4.33633        -0.130318     -0.023526      0.056516
      8.35590      5.13009      4.33633        -0.130318      0.023526      0.056516
      1.44461     13.86094      9.07677        -0.016034     -0.077168      0.009243
      1.44461      2.19466      9.07677        -0.016034      0.077168      0.009243
      6.34349     11.11968      9.00423        -0.093376      0.010334      0.052800
      6.34349      4.93592      9.00423        -0.093376     -0.010334      0.052800
      1.59512     11.02362      3.98533        -0.144683     -0.165068     -0.187883
      1.59512      5.03198      3.98533        -0.144683      0.165068     -0.187883
      2.89106      8.02780      2.45637         0.023109      0.000000     -0.120386
      5.01368      3.99011      0.40108        -0.144122     -0.226320      0.128374
      5.01368     12.06549      0.40108        -0.144122      0.226320      0.128374
      0.03205      4.06678      0.75635        -0.002404     -0.211439      0.027612
      0.03205     11.98882      0.75635        -0.002404      0.211439      0.027612
      0.75806      6.11902     -0.36324         0.250750      0.070402     -0.103640
      0.75806      9.93658     -0.36324         0.250750     -0.070402     -0.103640
      7.99080      5.80520      0.10607        -0.244246      0.051718     -0.076863
      7.99080     10.25040      0.10607        -0.244246     -0.051718     -0.076863
      3.96353      1.79238      0.14275        -0.015285      0.035467      0.075200
      3.96353     14.26322      0.14275        -0.015285     -0.035467      0.075200
      5.76176      2.09806      1.76923         0.111260     -0.067514      0.005264
      5.76176     13.95754      1.76923         0.111260      0.067514      0.005264
      9.55183      6.08844      1.97792        -0.076034      0.064476     -0.041119
      9.55183      9.96716      1.97792        -0.076034     -0.064476     -0.041119
      3.60102      3.10163      2.19424         0.020654     -0.042056     -0.005368
      3.60102     12.95397      2.19424         0.020654      0.042056     -0.005368
      4.79611      8.02780     10.44661         0.015570      0.000000      0.014735
      6.15551      0.00000     10.55348         0.188267      0.000000     -0.102462
     -0.58278      0.00000     10.56616         0.086548      0.000000      0.167305
      1.27452      2.55396      3.08161        -0.049498     -0.255751     -0.064129
      1.27452     13.50164      3.08161        -0.049498      0.255751     -0.064129
      5.57609     13.52540      9.82079         0.002015      0.030796     -0.035442
      5.57609      2.53020      9.82079         0.002015     -0.030796     -0.035442
      0.77790     10.58482      9.98530        -0.266159     -0.194928      0.016113
      0.77790      5.47078      9.98530        -0.266159      0.194928      0.016113
      7.95019      2.74587      2.85264        -0.106311     -0.166009     -0.162109
      7.95019     13.30973      2.85264        -0.106311      0.166009     -0.162109
      5.96778      0.00000      8.11298        -0.236960      0.000000     -0.298840
      1.18505      8.02780      7.37797         0.048054      0.000000      0.059536
      0.42699      8.02780      8.82771        -0.161781      0.000000      0.001076
      7.38963     10.81719      4.09335         0.102834     -0.123575     -0.001196
      7.38963      5.23841      4.09335         0.102834      0.123575     -0.001196
      8.68644     10.00999      4.24565         0.056969      0.020735      0.059827
      8.68644      6.04561      4.24565         0.056969     -0.020735      0.059827
      2.17814     14.26426      8.53864         0.042852     -0.056190     -0.087823
      2.17814      1.79134      8.53864         0.042852      0.056190     -0.087823
      0.56858     14.26538      8.80118         0.043844      0.091876      0.004760
      0.56858      1.79022      8.80118         0.043844     -0.091876      0.004760
      7.27539     11.02270      8.72157         0.174866      0.009890     -0.132783
      7.27539      5.03290      8.72157         0.174866     -0.009890     -0.132783
      5.92422     10.23964      8.96701         0.102446      0.019296     -0.087886
      5.92422      5.81596      8.96701         0.102446     -0.019296     -0.087886
      1.41523     10.18020      4.45622         0.040094     -0.007488     -0.003689
      1.41523      5.87540      4.45622         0.040094      0.007488     -0.003689
      2.02749     11.60555      4.62658         0.013869      0.071619      0.129470
      2.02749      4.45005      4.62658         0.013869     -0.071619      0.129470
      2.19008      8.02780      3.13657         0.004609      0.000000     -0.027195
      3.75845      8.02780      2.90073         0.038169      0.000000     -0.012954
      4.67919      8.02780     11.41831         0.015016      0.000000     -0.089992
      5.78177      8.02780     10.28056        -0.126847      0.000000     -0.029064
      5.31787      0.00000      8.84447        -0.045472      0.000000      0.242817
     -0.91987      0.00000     11.47711         0.384168      0.000000      0.029082
      5.85055      0.00000     11.47112         0.196352      0.000000      0.084763
      0.38950      0.00000     10.50935        -0.135760      0.000000      0.346687
      2.18925      2.74369      2.62490        -0.017344     -0.068782      0.013306
      2.18925     13.31191      2.62490        -0.017344      0.068782      0.013306
      0.89500      1.76982      2.60469         0.036611      0.135897     -0.006145
      0.89500     14.28578      2.60469         0.036611     -0.135897     -0.006145
      5.94689     12.82477     10.38721         0.033358      0.248787      0.066536
      5.94689      3.23083     10.38721         0.033358     -0.248787      0.066536
      5.79941     14.44914     10.15406         0.002092      0.032997      0.192305
      5.79941      1.60646     10.15406         0.002092     -0.032997      0.192305
      0.06773      9.88837      9.88941         0.136498      0.180808      0.103161
      0.06773      6.16723      9.88941         0.136498     -0.180808      0.103161
      1.34637     10.28805     10.72102        -0.001255      0.048548     -0.041709
      1.34637      5.76755     10.72102        -0.001255     -0.048548     -0.041709
      8.31318      1.83548      2.72668         0.013952      0.147595     -0.003238
      8.31318     14.22012      2.72668         0.013952     -0.147595     -0.003238
      7.13434      2.69972      2.21825         0.247523      0.015954      0.137611
      7.13434     13.35588      2.21825         0.247523     -0.015954      0.137611
      6.99121      0.00000      5.98232         0.081260      0.000000     -0.012130
      5.36182      0.00000      7.34072         0.083956      0.000000     -0.323708
 -----------------------------------------------------------------------------------
    total drift:                                0.019874      0.000000      0.013116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.9289633622 eV

  energy  without entropy=     -669.8874271545  energy(sigma->0) =     -669.90819526
 
 d Force = 0.4767540E-01[ 0.401E-01, 0.552E-01]  d Energy = 0.4712839E-01 0.547E-03
 d Force = 0.8638575E+01[ 0.874E+01, 0.854E+01]  d Ewald  = 0.8638623E+01-0.474E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.047128  1 .order   -0.047675   -0.055218   -0.040133
  (g-gl).g = 0.451E+00      g.g   = 0.433E+00  gl.gl    = 0.285E+00
 g(Force)  = 0.433E+00   g(Stress)= 0.000E+00 ortho     =-0.113E-01
 gamma     =   1.58372
 trial     =   0.13288
 opt step  =   0.48642  (harmonic =   0.48642) maximal distance =0.06280048
 next E    =  -669.982899   (d E  =  -0.10106)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.6939384E-01  (-0.6785727E+01)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6509279 magnetization 

  free energy =  -0.661658728056E+03  energy without entropy=  -0.661617382352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2022769E+00  (-0.2605021E+00)
 number of electron     559.9999942 magnetization 
 augmentation part       34.6478458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5534
  0.5534

  free energy =  -0.661861004963E+03  energy without entropy=  -0.661821045741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3790047E-01  (-0.1307326E+00)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6942855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6464
  0.8978  0.3950

  free energy =  -0.661823104489E+03  energy without entropy=  -0.661788807296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1472124E-01  (-0.6708544E-02)
 number of electron     559.9999941 magnetization 
 augmentation part       34.5912882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5416
  0.9409  0.3420  0.3420

  free energy =  -0.661808383249E+03  energy without entropy=  -0.661762185246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6300914E-02  (-0.9078099E-02)
 number of electron     559.9999941 magnetization 
 augmentation part       34.7421600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  1.5928  0.9904  0.4295  0.1315

  free energy =  -0.661814684163E+03  energy without entropy=  -0.661803413902E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2626883E-02  (-0.1186190E-01)
 number of electron     559.9999943 magnetization 
 augmentation part       34.5984774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.0073  0.9699  0.4207  0.4207  0.1250

  free energy =  -0.661817311046E+03  energy without entropy=  -0.661775574850E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2265897E-01  (-0.4388014E-01)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6484150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8332
  2.2491  0.9173  0.9173  0.3951  0.3951  0.1254

  free energy =  -0.661794652078E+03  energy without entropy=  -0.661754533136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.7166219E-03  (-0.6449254E-03)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6484150 magnetization 

  free energy =  -0.661793935456E+03  energy without entropy=  -0.661756212083E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4526       2 -39.1706       3 -38.3508       4 -38.3508       5 -39.7549
       6 -37.7734       7 -37.2038       8 -37.2038       9 -41.6840      10 -41.6840
      11 -44.6753      12 -44.6753      13 -44.4327      14 -45.0745      15 -44.3097
      16 -44.3097      17 -99.6420      18 -99.6420      19-100.1223      20-100.1223
      21 -95.9368      22 -95.9368      23 -96.0248      24 -96.0248      25 -96.9932
      26 -98.2003      27 -97.9586      28 -97.9586      29 -99.1140      30 -96.3572
      31 -95.9008      32 -95.9008      33 -79.6474      34 -79.6474      35 -79.3999
      36 -79.3999      37 -79.3665      38 -79.3665      39 -79.5327      40 -79.5327
      41 -80.0312      42 -80.0312      43 -79.6704      44 -79.6704      45 -78.7822
      46 -78.7822      47 -79.5932      48 -79.5932      49 -79.8800      50 -78.0874
      51 -78.0874      52 -80.2712      53 -80.2712      54 -80.5637      55 -80.5637
      56 -78.4271      57 -78.4271      58 -77.8547      59 -75.4718      60 -75.4718
      61 -75.8230      62 -75.8230      63 -75.5231      64 -75.5231      65 -75.5206
      66 -75.5206      67 -75.6069      68 -75.6069      69 -75.8401      70 -75.8401
      71 -75.7812      72 -75.7812      73 -75.8805      74 -75.8805      75 -81.4175
      76 -78.9717      77 -81.5140      78 -77.6025      79 -77.6025      80 -80.3140
      81 -80.3140      82 -81.0823      83 -81.0823      84 -77.3545      85 -77.3545
      86 -80.4040      87 -42.2577      88 -43.3140      89 -41.2601      90 -41.2601
      91 -41.9881      92 -41.9881      93 -43.5127      94 -43.5127      95 -43.4834
      96 -43.4834      97 -43.9464      98 -43.9464      99 -44.3744     100 -44.3744
     101 -42.0269     102 -42.0269     103 -42.3916     104 -42.3916     105 -41.7067
     106 -41.9046     107 -45.0650     108 -44.4783     109 -44.1083     110 -45.3165
     111 -43.5927     112 -45.2679     113 -39.9901     114 -39.9901     115 -41.3461
     116 -41.3461     117 -44.2621     118 -44.2621     119 -43.2710     120 -43.2710
     121 -44.1675     122 -44.1675     123 -44.8508     124 -44.8508     125 -41.1112
     126 -41.1112     127 -39.9828     128 -39.9828     129 -42.8387     130 -43.7964
 
 
 
 E-fermi :  -1.8317     XC(G=0):  -4.2205     alpha+bet : -3.1975

 Fermi energy:        -1.8316631197

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.4445      2.00000
      2     -31.9034      2.00000
      3     -31.0848      2.00000
      4     -31.0848      2.00000
      5     -30.4959      2.00000
      6     -30.1633      2.00000
      7     -29.9311      2.00000
      8     -29.9298      2.00000
      9     -28.6777      2.00000
     10     -28.6700      2.00000
     11     -27.9983      2.00000
     12     -27.9937      2.00000
     13     -26.1336      2.00000
     14     -25.8808      2.00000
     15     -25.6210      2.00000
     16     -25.6140      2.00000
     17     -25.3008      2.00000
     18     -25.2469      2.00000
     19     -25.2221      2.00000
     20     -24.8775      2.00000
     21     -24.8746      2.00000
     22     -24.8579      2.00000
     23     -24.8544      2.00000
     24     -24.6715      2.00000
     25     -24.6330      2.00000
     26     -24.5100      2.00000
     27     -24.4604      2.00000
     28     -24.3896      2.00000
     29     -24.3892      2.00000
     30     -24.3716      2.00000
     31     -24.3710      2.00000
     32     -24.2576      2.00000
     33     -24.1083      2.00000
     34     -24.1059      2.00000
     35     -23.9476      2.00000
     36     -23.9447      2.00000
     37     -23.7895      2.00000
     38     -23.7888      2.00000
     39     -23.7358      2.00000
     40     -23.7021      2.00000
     41     -23.1423      2.00000
     42     -23.1406      2.00000
     43     -22.8606      2.00000
     44     -22.7508      2.00000
     45     -22.7504      2.00000
     46     -22.5631      2.00000
     47     -22.1598      2.00000
     48     -22.1540      2.00000
     49     -21.9353      2.00000
     50     -21.9332      2.00000
     51     -20.4058      2.00000
     52     -20.4033      2.00000
     53     -20.3086      2.00000
     54     -20.3069      2.00000
     55     -20.2667      2.00000
     56     -20.2651      2.00000
     57     -20.2035      2.00000
     58     -20.2029      2.00000
     59     -19.9922      2.00000
     60     -19.9914      2.00000
     61     -19.9058      2.00000
     62     -19.8997      2.00000
     63     -19.2571      2.00000
     64     -17.6770      2.00000
     65     -17.6363      2.00000
     66     -17.4931      2.00000
     67     -16.5435      2.00000
     68     -16.1556      2.00000
     69     -15.9596      2.00000
     70     -15.8765      2.00000
     71     -15.7624      2.00000
     72     -15.7019      2.00000
     73     -15.6930      2.00000
     74     -15.4577      2.00000
     75     -15.1745      2.00000
     76     -15.1682      2.00000
     77     -14.6504      2.00000
     78     -14.6425      2.00000
     79     -14.5813      2.00000
     80     -14.5764      2.00000
     81     -14.5364      2.00000
     82     -14.5339      2.00000
     83     -14.3456      2.00000
     84     -14.3119      2.00000
     85     -14.0833      2.00000
     86     -14.0399      2.00000
     87     -14.0303      2.00000
     88     -13.9918      2.00000
     89     -13.9665      2.00000
     90     -13.9270      2.00000
     91     -13.7149      2.00000
     92     -13.7036      2.00000
     93     -13.6495      2.00000
     94     -13.5966      2.00000
     95     -13.5219      2.00000
     96     -13.5143      2.00000
     97     -13.4529      2.00000
     98     -13.4354      2.00000
     99     -13.4323      2.00000
    100     -13.4104      2.00000
    101     -13.3941      2.00000
    102     -13.3668      2.00000
    103     -13.3638      2.00000
    104     -13.2913      2.00000
    105     -13.1539      2.00000
    106     -13.1391      2.00000
    107     -12.8408      2.00000
    108     -12.8169      2.00000
    109     -12.7023      2.00000
    110     -12.2373      2.00000
    111     -12.0582      2.00000
    112     -11.9344      2.00000
    113     -11.7056      2.00000
    114     -11.6730      2.00000
    115     -11.6173      2.00000
    116     -11.5306      2.00000
    117     -11.4852      2.00000
    118     -11.4700      2.00000
    119     -11.3481      2.00000
    120     -11.3284      2.00000
    121     -11.1561      2.00000
    122     -11.1055      2.00000
    123     -10.9646      2.00000
    124     -10.8388      2.00000
    125     -10.8091      2.00000
    126     -10.7678      2.00000
    127     -10.7045      2.00000
    128     -10.7018      2.00000
    129     -10.5758      2.00000
    130     -10.5445      2.00000
    131     -10.4914      2.00000
    132     -10.4746      2.00000
    133     -10.3151      2.00000
    134     -10.3150      2.00000
    135     -10.1971      2.00000
    136     -10.1700      2.00000
    137     -10.1017      2.00000
    138      -9.9571      2.00000
    139      -9.8101      2.00000
    140      -9.7927      2.00000
    141      -9.7556      2.00000
    142      -9.7052      2.00000
    143      -9.6826      2.00000
    144      -9.6514      2.00000
    145      -9.6447      2.00000
    146      -9.6102      2.00000
    147      -9.4365      2.00000
    148      -9.3464      2.00000
    149      -9.2082      2.00000
    150      -9.1168      2.00000
    151      -9.1160      2.00000
    152      -8.7922      2.00000
    153      -8.7354      2.00000
    154      -8.5630      2.00000
    155      -8.5533      2.00000
    156      -8.4389      2.00000
    157      -8.3994      2.00000
    158      -8.3905      2.00000
    159      -8.2957      2.00000
    160      -8.2682      2.00000
    161      -8.1799      2.00000
    162      -8.1577      2.00000
    163      -8.0884      2.00000
    164      -8.0858      2.00000
    165      -8.0121      2.00000
    166      -8.0005      2.00000
    167      -7.9505      2.00000
    168      -7.9434      2.00000
    169      -7.9085      2.00000
    170      -7.8658      2.00000
    171      -7.8179      2.00000
    172      -7.7885      2.00000
    173      -7.7587      2.00000
    174      -7.7242      2.00000
    175      -7.7021      2.00000
    176      -7.6883      2.00000
    177      -7.6519      2.00000
    178      -7.5686      2.00000
    179      -7.5432      2.00000
    180      -7.4907      2.00000
    181      -7.4616      2.00000
    182      -7.4325      2.00000
    183      -7.3910      2.00000
    184      -7.3311      2.00000
    185      -7.2797      2.00000
    186      -7.2644      2.00000
    187      -7.2579      2.00000
    188      -7.2112      2.00000
    189      -7.1924      2.00000
    190      -7.1767      2.00000
    191      -7.1599      2.00000
    192      -7.1119      2.00000
    193      -7.0839      2.00000
    194      -7.0649      2.00000
    195      -7.0309      2.00000
    196      -7.0169      2.00000
    197      -6.8035      2.00000
    198      -6.7790      2.00000
    199      -6.7019      2.00000
    200      -6.6889      2.00000
    201      -6.5638      2.00000
    202      -6.5460      2.00000
    203      -6.5328      2.00000
    204      -6.5144      2.00000
    205      -6.4491      2.00000
    206      -6.3765      2.00000
    207      -6.3473      2.00000
    208      -6.3074      2.00000
    209      -6.2280      2.00000
    210      -6.2106      2.00000
    211      -6.2038      2.00000
    212      -6.1862      2.00000
    213      -6.1212      2.00000
    214      -6.0863      2.00000
    215      -6.0132      2.00000
    216      -5.9731      2.00000
    217      -5.9128      2.00000
    218      -5.8207      2.00000
    219      -5.8169      2.00000
    220      -5.7555      2.00000
    221      -5.6578      2.00000
    222      -5.6425      2.00000
    223      -5.6361      2.00000
    224      -5.5710      2.00000
    225      -5.5398      2.00000
    226      -5.5059      2.00000
    227      -5.4867      2.00000
    228      -5.4555      2.00000
    229      -5.2876      2.00000
    230      -5.2814      2.00000
    231      -5.1617      2.00000
    232      -5.1407      2.00000
    233      -5.0016      2.00000
    234      -4.9096      2.00000
    235      -4.8074      2.00000
    236      -4.7643      2.00000
    237      -4.7527      2.00000
    238      -4.6471      2.00000
    239      -4.6215      2.00000
    240      -4.6176      2.00000
    241      -4.5729      2.00000
    242      -4.3664      2.00000
    243      -4.3562      2.00000
    244      -4.3446      2.00000
    245      -4.3044      2.00000
    246      -4.1852      2.00000
    247      -4.1463      2.00000
    248      -4.1215      2.00000
    249      -4.0871      2.00000
    250      -4.0820      2.00000
    251      -4.0533      2.00000
    252      -4.0507      2.00000
    253      -4.0333      2.00000
    254      -3.9842      2.00000
    255      -3.9488      2.00000
    256      -3.9174      2.00000
    257      -3.8665      2.00000
    258      -3.8216      2.00000
    259      -3.7931      2.00000
    260      -3.7820      2.00000
    261      -3.7615      2.00000
    262      -3.7279      2.00000
    263      -3.7104      2.00000
    264      -3.6556      2.00000
    265      -3.6122      2.00000
    266      -3.5937      2.00000
    267      -3.5581      2.00000
    268      -3.4324      2.00000
    269      -2.3470      2.00000
    270      -2.2881      2.00000
    271      -2.2822      2.00000
    272      -2.2534      2.00000
    273      -2.1515      2.00000
    274      -2.1244      2.00000
    275      -2.0120      2.00000
    276      -1.9950      2.00000
    277      -1.9796      1.99997
    278      -1.9316      1.99528
    279      -1.8967      1.93410
    280      -1.8632      1.62743
    281      -1.8248      0.84641
    282      -0.8623      0.00000
    283      -0.2222      0.00000
    284       0.1185      0.00000
    285       0.3244      0.00000
    286       0.5696      0.00000
    287       0.6879      0.00000
    288       0.7457      0.00000
    289       0.7795      0.00000
    290       1.2217      0.00000
    291       1.2295      0.00000
    292       1.4683      0.00000
    293       1.5205      0.00000
    294       1.5703      0.00000
    295       1.7282      0.00000
    296       1.9008      0.00000
    297       1.9269      0.00000
    298       1.9997      0.00000
    299       2.0051      0.00000
    300       2.1398      0.00000
    301       2.2573      0.00000
    302       2.3334      0.00000
    303       2.3405      0.00000
    304       2.3448      0.00000
    305       2.5091      0.00000
    306       2.5490      0.00000
    307       2.5986      0.00000
    308       2.6125      0.00000
    309       2.6398      0.00000
    310       2.6996      0.00000
    311       2.7459      0.00000
    312       2.8208      0.00000
    313       2.8497      0.00000
    314       2.8680      0.00000
    315       2.8733      0.00000
    316       3.0434      0.00000
    317       3.0658      0.00000
    318       3.0662      0.00000
    319       3.0818      0.00000
    320       3.1228      0.00000
    321       3.1568      0.00000
    322       3.1631      0.00000
    323       3.2459      0.00000
    324       3.2916      0.00000
    325       3.3249      0.00000
    326       3.3679      0.00000
    327       3.4057      0.00000
    328       3.4807      0.00000
    329       3.5183      0.00000
    330       3.5209      0.00000
    331       3.5695      0.00000
    332       3.5910      0.00000
    333       3.6501      0.00000
    334       3.6787      0.00000
    335       3.6984      0.00000
    336       3.7141      0.00000
    337       3.7342      0.00000
    338       3.7771      0.00000
    339       3.7954      0.00000
    340       3.8444      0.00000
    341       3.8638      0.00000
    342       3.9126      0.00000
    343       3.9314      0.00000
    344       3.9457      0.00000
    345       3.9795      0.00000
    346       4.0304      0.00000
    347       4.0560      0.00000
    348       4.1099      0.00000
    349       4.1166      0.00000
    350       4.1459      0.00000
    351       4.2033      0.00000
    352       4.2228      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.4445      2.00000
      2     -31.9034      2.00000
      3     -31.0848      2.00000
      4     -31.0848      2.00000
      5     -30.4959      2.00000
      6     -30.1633      2.00000
      7     -29.9311      2.00000
      8     -29.9298      2.00000
      9     -28.6776      2.00000
     10     -28.6700      2.00000
     11     -27.9984      2.00000
     12     -27.9938      2.00000
     13     -26.1336      2.00000
     14     -25.8808      2.00000
     15     -25.6211      2.00000
     16     -25.6141      2.00000
     17     -25.3008      2.00000
     18     -25.2469      2.00000
     19     -25.2219      2.00000
     20     -24.8771      2.00000
     21     -24.8729      2.00000
     22     -24.8587      2.00000
     23     -24.8562      2.00000
     24     -24.6710      2.00000
     25     -24.6325      2.00000
     26     -24.5097      2.00000
     27     -24.4601      2.00000
     28     -24.3898      2.00000
     29     -24.3894      2.00000
     30     -24.3712      2.00000
     31     -24.3706      2.00000
     32     -24.2576      2.00000
     33     -24.1088      2.00000
     34     -24.1064      2.00000
     35     -23.9473      2.00000
     36     -23.9444      2.00000
     37     -23.7898      2.00000
     38     -23.7891      2.00000
     39     -23.7357      2.00000
     40     -23.7021      2.00000
     41     -23.1423      2.00000
     42     -23.1407      2.00000
     43     -22.8606      2.00000
     44     -22.7507      2.00000
     45     -22.7504      2.00000
     46     -22.5631      2.00000
     47     -22.1735      2.00000
     48     -22.1676      2.00000
     49     -21.9194      2.00000
     50     -21.9174      2.00000
     51     -20.4057      2.00000
     52     -20.4033      2.00000
     53     -20.3077      2.00000
     54     -20.3061      2.00000
     55     -20.2655      2.00000
     56     -20.2639      2.00000
     57     -20.2042      2.00000
     58     -20.2035      2.00000
     59     -19.9971      2.00000
     60     -19.9961      2.00000
     61     -19.9058      2.00000
     62     -19.8997      2.00000
     63     -19.2571      2.00000
     64     -17.6776      2.00000
     65     -17.6361      2.00000
     66     -17.4935      2.00000
     67     -16.5433      2.00000
     68     -16.1553      2.00000
     69     -15.9595      2.00000
     70     -15.8766      2.00000
     71     -15.7630      2.00000
     72     -15.7018      2.00000
     73     -15.6929      2.00000
     74     -15.4581      2.00000
     75     -15.1744      2.00000
     76     -15.1670      2.00000
     77     -14.6493      2.00000
     78     -14.6420      2.00000
     79     -14.5795      2.00000
     80     -14.5751      2.00000
     81     -14.5365      2.00000
     82     -14.5340      2.00000
     83     -14.3457      2.00000
     84     -14.3063      2.00000
     85     -14.0833      2.00000
     86     -14.0345      2.00000
     87     -14.0112      2.00000
     88     -13.9915      2.00000
     89     -13.9668      2.00000
     90     -13.9514      2.00000
     91     -13.7153      2.00000
     92     -13.7103      2.00000
     93     -13.6498      2.00000
     94     -13.5959      2.00000
     95     -13.5215      2.00000
     96     -13.5143      2.00000
     97     -13.4534      2.00000
     98     -13.4353      2.00000
     99     -13.4314      2.00000
    100     -13.4129      2.00000
    101     -13.3911      2.00000
    102     -13.3667      2.00000
    103     -13.3639      2.00000
    104     -13.2903      2.00000
    105     -13.1368      2.00000
    106     -13.1255      2.00000
    107     -12.8603      2.00000
    108     -12.8403      2.00000
    109     -12.6959      2.00000
    110     -12.2403      2.00000
    111     -12.0367      2.00000
    112     -11.9731      2.00000
    113     -11.7129      2.00000
    114     -11.6629      2.00000
    115     -11.6604      2.00000
    116     -11.6083      2.00000
    117     -11.4636      2.00000
    118     -11.4418      2.00000
    119     -11.3021      2.00000
    120     -11.2693      2.00000
    121     -11.1349      2.00000
    122     -11.0944      2.00000
    123     -10.9685      2.00000
    124     -10.8504      2.00000
    125     -10.7336      2.00000
    126     -10.7141      2.00000
    127     -10.6710      2.00000
    128     -10.6636      2.00000
    129     -10.5881      2.00000
    130     -10.5267      2.00000
    131     -10.4894      2.00000
    132     -10.4708      2.00000
    133     -10.3172      2.00000
    134     -10.3085      2.00000
    135     -10.2008      2.00000
    136     -10.1684      2.00000
    137     -10.1490      2.00000
    138     -10.0991      2.00000
    139     -10.0332      2.00000
    140      -9.9444      2.00000
    141      -9.8085      2.00000
    142      -9.7877      2.00000
    143      -9.7177      2.00000
    144      -9.6692      2.00000
    145      -9.6350      2.00000
    146      -9.5641      2.00000
    147      -9.4324      2.00000
    148      -9.0815      2.00000
    149      -9.0727      2.00000
    150      -9.0234      2.00000
    151      -8.9917      2.00000
    152      -8.8220      2.00000
    153      -8.7827      2.00000
    154      -8.5059      2.00000
    155      -8.4354      2.00000
    156      -8.4304      2.00000
    157      -8.4064      2.00000
    158      -8.3760      2.00000
    159      -8.3659      2.00000
    160      -8.3249      2.00000
    161      -8.2360      2.00000
    162      -8.2030      2.00000
    163      -8.1966      2.00000
    164      -8.1240      2.00000
    165      -8.0912      2.00000
    166      -8.0609      2.00000
    167      -7.9215      2.00000
    168      -7.8953      2.00000
    169      -7.8710      2.00000
    170      -7.8170      2.00000
    171      -7.7598      2.00000
    172      -7.7411      2.00000
    173      -7.7083      2.00000
    174      -7.6785      2.00000
    175      -7.6727      2.00000
    176      -7.6370      2.00000
    177      -7.6329      2.00000
    178      -7.6181      2.00000
    179      -7.5903      2.00000
    180      -7.5592      2.00000
    181      -7.5094      2.00000
    182      -7.3994      2.00000
    183      -7.3853      2.00000
    184      -7.3061      2.00000
    185      -7.3004      2.00000
    186      -7.2830      2.00000
    187      -7.2618      2.00000
    188      -7.2117      2.00000
    189      -7.1933      2.00000
    190      -7.1839      2.00000
    191      -7.1636      2.00000
    192      -7.1053      2.00000
    193      -7.0997      2.00000
    194      -7.0920      2.00000
    195      -7.0256      2.00000
    196      -7.0110      2.00000
    197      -6.7891      2.00000
    198      -6.7773      2.00000
    199      -6.7005      2.00000
    200      -6.6784      2.00000
    201      -6.5620      2.00000
    202      -6.5435      2.00000
    203      -6.5341      2.00000
    204      -6.5112      2.00000
    205      -6.4494      2.00000
    206      -6.3706      2.00000
    207      -6.3488      2.00000
    208      -6.3424      2.00000
    209      -6.2550      2.00000
    210      -6.2105      2.00000
    211      -6.1947      2.00000
    212      -6.1843      2.00000
    213      -6.1188      2.00000
    214      -6.0895      2.00000
    215      -6.0124      2.00000
    216      -5.9725      2.00000
    217      -5.9155      2.00000
    218      -5.8152      2.00000
    219      -5.7892      2.00000
    220      -5.7564      2.00000
    221      -5.6608      2.00000
    222      -5.6442      2.00000
    223      -5.6381      2.00000
    224      -5.5901      2.00000
    225      -5.5372      2.00000
    226      -5.4876      2.00000
    227      -5.4761      2.00000
    228      -5.4519      2.00000
    229      -5.2729      2.00000
    230      -5.2642      2.00000
    231      -5.1540      2.00000
    232      -5.1335      2.00000
    233      -5.0011      2.00000
    234      -4.9067      2.00000
    235      -4.8291      2.00000
    236      -4.8021      2.00000
    237      -4.7820      2.00000
    238      -4.6563      2.00000
    239      -4.6466      2.00000
    240      -4.6408      2.00000
    241      -4.5723      2.00000
    242      -4.3485      2.00000
    243      -4.3468      2.00000
    244      -4.3142      2.00000
    245      -4.2737      2.00000
    246      -4.1783      2.00000
    247      -4.1615      2.00000
    248      -4.1120      2.00000
    249      -4.0973      2.00000
    250      -4.0898      2.00000
    251      -4.0566      2.00000
    252      -4.0447      2.00000
    253      -4.0389      2.00000
    254      -3.9734      2.00000
    255      -3.9420      2.00000
    256      -3.9288      2.00000
    257      -3.8653      2.00000
    258      -3.8434      2.00000
    259      -3.8174      2.00000
    260      -3.8065      2.00000
    261      -3.7729      2.00000
    262      -3.7479      2.00000
    263      -3.7133      2.00000
    264      -3.6569      2.00000
    265      -3.6105      2.00000
    266      -3.5898      2.00000
    267      -3.5605      2.00000
    268      -3.4368      2.00000
    269      -2.3458      2.00000
    270      -2.2867      2.00000
    271      -2.2772      2.00000
    272      -2.2575      2.00000
    273      -2.1278      2.00000
    274      -2.1027      2.00000
    275      -2.0156      2.00000
    276      -1.9964      2.00000
    277      -1.9905      1.99999
    278      -1.9388      1.99755
    279      -1.8977      1.93808
    280      -1.8655      1.66119
    281      -1.6355      0.00000
    282      -0.7096      0.00000
    283      -0.3207      0.00000
    284      -0.0783      0.00000
    285      -0.0427      0.00000
    286       0.4356      0.00000
    287       0.7574      0.00000
    288       0.8979      0.00000
    289       1.0917      0.00000
    290       1.1740      0.00000
    291       1.3515      0.00000
    292       1.4803      0.00000
    293       1.5318      0.00000
    294       1.5639      0.00000
    295       1.7617      0.00000
    296       1.8002      0.00000
    297       1.9854      0.00000
    298       2.0388      0.00000
    299       2.0890      0.00000
    300       2.2094      0.00000
    301       2.2676      0.00000
    302       2.3292      0.00000
    303       2.4110      0.00000
    304       2.4213      0.00000
    305       2.5020      0.00000
    306       2.5252      0.00000
    307       2.5725      0.00000
    308       2.6426      0.00000
    309       2.6827      0.00000
    310       2.7348      0.00000
    311       2.7524      0.00000
    312       2.8755      0.00000
    313       2.8774      0.00000
    314       2.9353      0.00000
    315       2.9832      0.00000
    316       3.0029      0.00000
    317       3.0351      0.00000
    318       3.0678      0.00000
    319       3.0786      0.00000
    320       3.1191      0.00000
    321       3.1582      0.00000
    322       3.1593      0.00000
    323       3.2352      0.00000
    324       3.2905      0.00000
    325       3.2981      0.00000
    326       3.3500      0.00000
    327       3.3565      0.00000
    328       3.4387      0.00000
    329       3.5201      0.00000
    330       3.5301      0.00000
    331       3.5608      0.00000
    332       3.5814      0.00000
    333       3.5921      0.00000
    334       3.6252      0.00000
    335       3.6447      0.00000
    336       3.6846      0.00000
    337       3.6934      0.00000
    338       3.7216      0.00000
    339       3.7721      0.00000
    340       3.8306      0.00000
    341       3.8365      0.00000
    342       3.8704      0.00000
    343       3.8869      0.00000
    344       3.9238      0.00000
    345       3.9394      0.00000
    346       3.9975      0.00000
    347       4.0258      0.00000
    348       4.0327      0.00000
    349       4.0427      0.00000
    350       4.0938      0.00000
    351       4.0942      0.00000
    352       4.2133      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.643  -0.319   0.000  -0.004   0.003   0.000  -0.003   0.003
 -0.319  -1.849   0.000  -0.004   0.005   0.000  -0.004   0.004
  0.000   0.000 -17.292   0.000   0.000 -17.027   0.000   0.000
 -0.004  -0.004   0.000 -17.307  -0.005   0.000 -17.041  -0.005
  0.003   0.005   0.000  -0.005 -17.306   0.000  -0.005 -17.040
  0.000   0.000 -17.027   0.000   0.000 -16.758   0.000   0.000
 -0.003  -0.004   0.000 -17.041  -0.005   0.000 -16.772  -0.004
  0.003   0.004   0.000  -0.005 -17.040   0.000  -0.004 -16.771
  0.000   0.000   0.004   0.000   0.000   0.004   0.000   0.000
  0.000   0.000  -0.004   0.000   0.000  -0.004   0.000   0.000
 -0.004  -0.001  -0.000  -0.005  -0.003  -0.000  -0.005  -0.002
 -0.004  -0.001   0.000   0.004  -0.003   0.000   0.003  -0.003
 -0.006  -0.001  -0.000   0.001   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.062   0.067   0.000   0.063  -0.068   0.000   0.000   0.003   0.003   0.004
 -0.007   0.197   0.000   0.090  -0.183   0.000  -0.057   0.143   0.000   0.000  -0.008  -0.011  -0.011
  0.000   0.000   3.732   0.000   0.000  -1.633   0.000   0.000  -0.059   0.058   0.000   0.000   0.000
 -0.062   0.090   0.000   2.739  -0.370   0.000  -0.804   0.315   0.000   0.000   0.018  -0.015  -0.040
  0.067  -0.183   0.000  -0.370   2.768   0.000   0.315  -0.824   0.000   0.000   0.032  -0.017  -0.011
  0.000   0.000  -1.633   0.000   0.000   1.547   0.000   0.000   0.047  -0.045   0.000   0.000   0.000
  0.063  -0.057   0.000  -0.804   0.315   0.000   0.878  -0.262   0.000   0.000  -0.008   0.008   0.035
 -0.068   0.143   0.000   0.315  -0.824   0.000  -0.262   0.889   0.000   0.000  -0.025   0.020   0.003
  0.000   0.000  -0.059   0.000   0.000   0.047   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.058   0.000   0.000  -0.045   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.003  -0.008   0.000   0.018   0.032   0.000  -0.008  -0.025   0.000   0.000   0.002  -0.001  -0.000
  0.003  -0.011   0.000  -0.015  -0.017   0.000   0.008   0.020   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.040  -0.011   0.000   0.035   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196556
  Edisp (eV):   -8.19644

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89084.22494 88090.38712-99681.73005     0.00000    -0.00000   317.84272
  Hartree 98249.76143 97871.07822-86265.10769     0.00000    -0.00000   233.98957
  E(xc)   -2501.40347 -2504.81671 -2506.27036     0.00000    -0.00000     0.32550
  Local  ************************178216.26008     0.00000    -0.00000  -531.14291
  n-local  -661.65276  -678.78682  -683.18322    -0.00000     0.00000    -2.13165
  augment   150.41851   159.46095   162.66507    -0.00000    -0.00000    -1.65775
  Kinetic 10107.46083 10281.98080 10292.77526    -0.00000    -0.00000   -14.07428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.43412    -8.79775    -6.88239     0.00000     0.00000     0.15434
  -------------------------------------------------------------------------------------
  Total      -8.85230     4.12318    -2.82537     0.00000     0.00000     3.30554
  in kB      -3.84936     1.79293    -1.22859     0.00000     0.00000     1.43739
  external pressure =       -1.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.191E+03 0.261E-11 0.732E+03   -.189E+03 0.254E-13 -.734E+03   -.172E+01 0.000E+00 0.147E+01   0.115E+00 0.427E-12 0.486E-01
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   -.958E+02 -.212E-12 -.137E+03   0.104E+03 0.261E-14 0.136E+03   -.839E+01 0.000E+00 0.614E+00   -.122E-02 -.736E-13 0.102E-01
   -.319E+02 0.938E+01 0.794E+02   0.369E+02 -.838E+01 -.819E+02   -.508E+01 -.114E+01 0.251E+01   -.315E-01 0.240E-01 0.363E-01
   -.319E+02 -.938E+01 0.794E+02   0.369E+02 0.838E+01 -.819E+02   -.508E+01 0.114E+01 0.251E+01   -.315E-01 -.240E-01 0.363E-01
   0.229E+02 0.655E+02 0.103E+03   -.259E+02 -.716E+02 -.107E+03   0.302E+01 0.610E+01 0.371E+01   -.151E-01 0.158E-01 0.261E-01
   0.229E+02 -.655E+02 0.103E+03   -.259E+02 0.716E+02 -.107E+03   0.302E+01 -.610E+01 0.371E+01   -.151E-01 -.158E-01 0.261E-01
   -.290E+02 0.611E+02 -.194E+03   0.322E+02 -.671E+02 0.198E+03   -.325E+01 0.618E+01 -.457E+01   0.494E-03 -.226E-01 0.912E-02
   -.290E+02 -.611E+02 -.194E+03   0.322E+02 0.671E+02 0.198E+03   -.325E+01 -.618E+01 -.457E+01   0.494E-03 0.226E-01 0.912E-02
   0.996E+00 -.387E+02 -.159E+03   0.394E+00 0.453E+02 0.161E+03   -.142E+01 -.650E+01 -.233E+01   0.147E-02 -.118E-01 0.894E-02
   0.996E+00 0.387E+02 -.159E+03   0.394E+00 -.453E+02 0.161E+03   -.142E+01 0.650E+01 -.233E+01   0.147E-02 0.118E-01 0.894E-02
   0.614E+02 0.505E+02 -.120E+03   -.670E+02 -.556E+02 0.119E+03   0.557E+01 0.526E+01 0.738E+00   0.313E-01 -.218E-01 0.204E-01
   0.614E+02 -.505E+02 -.120E+03   -.670E+02 0.556E+02 0.119E+03   0.557E+01 -.526E+01 0.738E+00   0.313E-01 0.218E-01 0.204E-01
   -.436E+02 0.235E+02 -.204E+03   0.482E+02 -.256E+02 0.210E+03   -.476E+01 0.225E+01 -.626E+01   0.136E-01 -.440E-01 -.631E-02
   -.436E+02 -.235E+02 -.204E+03   0.482E+02 0.256E+02 0.210E+03   -.476E+01 -.225E+01 -.626E+01   0.136E-01 0.440E-01 -.631E-02
   -.234E+02 0.776E+02 0.770E+02   0.262E+02 -.847E+02 -.780E+02   -.285E+01 0.721E+01 0.917E+00   0.190E-01 0.115E-01 0.248E-01
   -.234E+02 -.776E+02 0.770E+02   0.262E+02 0.847E+02 -.780E+02   -.285E+01 -.721E+01 0.917E+00   0.190E-01 -.115E-01 0.248E-01
   0.235E+02 0.327E+01 0.121E+03   -.284E+02 -.354E+01 -.125E+03   0.495E+01 0.219E+00 0.395E+01   0.548E-01 0.266E-01 0.338E-01
   0.235E+02 -.327E+01 0.121E+03   -.284E+02 0.354E+01 -.125E+03   0.495E+01 -.219E+00 0.395E+01   0.548E-01 -.266E-01 0.338E-01
   0.512E+01 0.106E-13 -.456E+02   -.496E+01 0.210E-13 0.509E+02   -.993E-01 0.000E+00 -.523E+01   0.646E-02 -.197E-12 0.331E-01
   0.529E+02 0.258E-12 0.146E+02   -.579E+02 0.122E-13 -.215E+02   0.501E+01 0.000E+00 0.649E+01   0.235E-02 -.156E-12 0.272E-01
 -----------------------------------------------------------------------------------------------
   0.542E+01 0.288E-10 -.257E+03   0.206E-12 -.124E-12 -.565E-12   -.437E+01 0.000E+00 0.244E+03   -.105E+01 -.318E-11 0.127E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.40156      8.02780      1.64545         0.055562      0.000000     -0.152700
      4.29331      8.02780      5.43835         0.049396      0.000000     -0.031611
      5.36699     13.03671      4.18902         0.037475      0.011692      0.159055
      5.36699      3.01889      4.18902         0.037475     -0.011692      0.159055
      1.19141      0.00000      4.82125        -0.095770      0.000000     -0.012302
      2.22248      0.00000     -0.11039        -0.022456      0.000000     -0.076579
      2.99350      5.61411      1.11130        -0.003131     -0.035226     -0.003964
      2.99350     10.44149      1.11130        -0.003131      0.035226     -0.003964
      9.50506     11.90989      2.82201         0.071841     -0.006898     -0.062585
      9.50506      4.14571      2.82201         0.071841      0.006898     -0.062585
      1.25452     11.90101      8.49825        -0.065479     -0.033145      0.060800
      1.25452      4.15459      8.49825        -0.065479      0.033145      0.060800
      7.64647      0.00000      9.11843         0.090807      0.000000     -0.000366
      3.17852      8.02780      9.06147         0.016833      0.000000     -0.088131
      5.37314     12.76943      7.95995        -0.131834      0.163365     -0.072923
      5.37314      3.28617      7.95995        -0.131834     -0.163365     -0.072923
      8.46128     13.35254      7.27857        -0.289997     -0.016274     -0.135547
      8.46128      2.70306      7.27857        -0.289997      0.016274     -0.135547
      3.49011     10.80926      7.55692         0.019262      0.106867      0.065001
      3.49011      5.24634      7.55692         0.019262     -0.106867      0.065001
      9.37123      5.54437      0.53974        -0.105595      0.438957     -0.199513
      9.37123     10.51123      0.53974        -0.105595     -0.438957     -0.199513
      4.59885      2.74345      1.07078        -0.296364     -0.180757      0.139278
      4.59885     13.31215      1.07078        -0.296364      0.180757      0.139278
      1.06346      8.02780      5.41574         0.029756      0.000000      0.002648
      8.22861      8.02780      9.90889         0.019833      0.000000     -0.010398
      3.76509     14.38946      7.06958        -0.220318     -0.281899     -0.081274
      3.76509      1.66614      7.06958        -0.220318      0.281899     -0.081274
      7.00550      0.00000      4.69791        -0.124952      0.000000     -0.117555
     -0.18072      0.00000      2.04350         0.159944      0.000000      0.124853
      5.52133      6.03901      3.60934         0.029133      0.097233     -0.003033
      5.52133     10.01659      3.60934         0.029133     -0.097233     -0.003033
      3.39586     11.64801      8.81347         0.080442      0.011426      0.096900
      3.39586      4.40759      8.81347         0.080442     -0.011426      0.096900
      8.92198     12.09751      7.99149         0.229150      0.012392      0.111675
      8.92198      3.95809      7.99149         0.229150     -0.012392      0.111675
      7.03583     13.15749      6.92966        -0.377031      0.181938      0.049302
      7.03583      2.89811      6.92966        -0.377031     -0.181938      0.049302
      8.54948     14.46980      8.33460         0.085593     -0.143909     -0.181942
      8.54948      1.58580      8.33460         0.085593      0.143909     -0.181942
      3.91288      9.42737      7.94235         0.076443     -0.019565     -0.082953
      3.91288      6.62823      7.94235         0.076443      0.019565     -0.082953
      2.12770     10.83383      6.97399        -0.058193     -0.058659     -0.096697
      2.12770      5.22177      6.97399        -0.058193      0.058659     -0.096697
      9.28524     13.67087      6.13750         0.230686      0.163770      0.185295
      9.28524      2.38473      6.13750         0.230686     -0.163770      0.185295
      4.53266     11.35859      6.67648        -0.006456      0.037621     -0.005502
      4.53266      4.69701      6.67648        -0.006456     -0.037621     -0.005502
      1.32227      8.02780      8.39371        -0.091681      0.000000     -0.051932
      8.36215     10.92255      4.33557        -0.109113     -0.061402      0.056280
      8.36215      5.13305      4.33557        -0.109113      0.061402      0.056280
      1.44526     13.84932      9.07919        -0.095139     -0.020592     -0.014718
      1.44526      2.20628      9.07919        -0.095139      0.020592     -0.014718
      6.34640     11.14188      8.99885         0.157816      0.070481      0.000228
      6.34640      4.91372      8.99885         0.157816     -0.070481      0.000228
      1.59313     11.01894      3.97779         0.006433      0.102917     -0.082258
      1.59313      5.03666      3.97779         0.006433     -0.102917     -0.082258
      2.88748      8.02780      2.45110        -0.038364      0.000000     -0.077723
      5.00266      3.97938      0.40200        -0.035926      0.091676      0.031190
      5.00266     12.07622      0.40200        -0.035926     -0.091676      0.031190
      0.04130      4.07567      0.75272         0.014559     -0.442296      0.136608
      0.04130     11.97993      0.75272         0.014559      0.442296      0.136608
      0.76781      6.12161     -0.36676         0.142070      0.029733      0.045859
      0.76781      9.93399     -0.36676         0.142070     -0.029733      0.045859
      7.99583      5.80956      0.09348         0.070550     -0.003540      0.111835
      7.99583     10.24604      0.09348         0.070550      0.003540      0.111835
      3.94666      1.79087      0.16528        -0.069555      0.004715      0.035589
      3.94666     14.26473      0.16528        -0.069555     -0.004715      0.035589
      5.76153      2.08938      1.76853        -0.048023      0.106391     -0.059114
      5.76153     13.96622      1.76853        -0.048023     -0.106391     -0.059114
      9.55735      6.09426      1.97681        -0.108687      0.066352     -0.004437
      9.55735      9.96134      1.97681        -0.108687     -0.066352     -0.004437
      3.60309      3.10595      2.21050         0.057226      0.002660     -0.036686
      3.60309     12.94965      2.21050         0.057226     -0.002660     -0.036686
      4.78483      8.02780     10.44654         0.009640      0.000000      0.000277
      6.15996      0.00000     10.57514         0.097070      0.000000      0.209152
     -0.58082      0.00000     10.57727         0.149391      0.000000      0.352233
      1.27433      2.55306      3.09121         0.090682     -0.078737     -0.040667
      1.27433     13.50254      3.09121         0.090682      0.078737     -0.040667
      5.56434     13.53525      9.81757         0.045602      0.019632      0.059708
      5.56434      2.52035      9.81757         0.045602     -0.019632      0.059708
      0.77629     10.58745      9.98254        -0.101171     -0.203078      0.187237
      0.77629      5.46815      9.98254        -0.101171      0.203078      0.187237
      7.94287      2.75127      2.84609         0.083242     -0.178366     -0.066182
      7.94287     13.30433      2.84609         0.083242      0.178366     -0.066182
      5.96743      0.00000      8.12061        -0.213241      0.000000     -0.166207
      1.18458      8.02780      7.36767         0.061116      0.000000      0.075564
      0.42493      8.02780      8.82152         0.064480      0.000000     -0.109900
      7.39672     10.81088      4.09543         0.061101     -0.103200     -0.013050
      7.39672      5.24472      4.09543         0.061101      0.103200     -0.013050
      8.68996     10.00489      4.25093         0.075054      0.050415      0.065818
      8.68996      6.05071      4.25093         0.075054     -0.050415      0.065818
      2.18041     14.26017      8.54849         0.052555     -0.072003     -0.101630
      2.18041      1.79543      8.54849         0.052555      0.072003     -0.101630
      0.57051     14.25692      8.80041         0.101006      0.101229      0.060197
      0.57051      1.79868      8.80041         0.101006     -0.101229      0.060197
      7.27921     11.05440      8.69794        -0.008137      0.039597     -0.066709
      7.27921      5.00120      8.69794        -0.008137     -0.039597     -0.066709
      5.93345     10.26214      8.95653         0.055524     -0.100843     -0.084251
      5.93345      5.79346      8.95653         0.055524      0.100843     -0.084251
      1.41666     10.18072      4.45296         0.006409     -0.127393      0.056157
      1.41666      5.87488      4.45296         0.006409      0.127393      0.056157
      2.02729     11.60788      4.61865        -0.083995     -0.064487     -0.028289
      2.02729      4.44772      4.61865        -0.083995      0.064487     -0.028289
      2.18450      8.02780      3.13118         0.044292      0.000000     -0.075540
      3.75296      8.02780      2.89801         0.067083      0.000000      0.000368
      4.68089      8.02780     11.41930         0.023398      0.000000     -0.102202
      5.76803      8.02780     10.26917        -0.131916      0.000000     -0.022061
      5.30957      0.00000      8.84576        -0.039897      0.000000      0.170646
     -0.90750      0.00000     11.49447         0.330839      0.000000     -0.098669
      5.89619      0.00000     11.51424         0.287644      0.000000     -0.337363
      0.39290      0.00000     10.53327        -0.159682      0.000000      0.248894
      2.19113      2.74696      2.62915        -0.034497     -0.079420      0.068097
      2.19113     13.30864      2.62915        -0.034497      0.079420      0.068097
      0.90081      1.77278      2.61422        -0.064695     -0.022010     -0.125412
      0.90081     14.28282      2.61422        -0.064695      0.022010     -0.125412
      5.95786     12.83407     10.36907         0.005161      0.239174      0.060590
      5.95786      3.22153     10.36907         0.005161     -0.239174      0.060590
      5.79019     14.45401     10.16315        -0.011620      0.064632      0.168194
      5.79019      1.60159     10.16315        -0.011620     -0.064632      0.168194
      0.06577      9.89473      9.89804         0.038696      0.098791      0.066157
      0.06577      6.16087      9.89804         0.038696     -0.098791      0.066157
      1.34129     10.30111     10.72893        -0.099650      0.123537     -0.168819
      1.34129      5.75449     10.72893        -0.099650     -0.123537     -0.168819
      8.30427      1.83853      2.72747         0.007905      0.183870     -0.011045
      8.30427     14.21707      2.72747         0.007905     -0.183870     -0.011045
      7.12982      2.70126      2.21481         0.117659      0.004206      0.043512
      7.12982     13.35434      2.21481         0.117659     -0.004206      0.043512
      7.02258      0.00000      5.97659         0.077178      0.000000      0.116222
      5.37348      0.00000      7.34088         0.034364      0.000000     -0.352334
 -----------------------------------------------------------------------------------
    total drift:                               -0.012847      0.000000     -0.022957


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -669.9903770052 eV

  energy  without entropy=     -669.9526536323  energy(sigma->0) =     -669.97151532
 
 d Force = 0.6106287E-01[ 0.153E-01, 0.107E+00]  d Energy = 0.6141364E-01-0.351E-03
 d Force = 0.2397003E+02[ 0.247E+02, 0.233E+02]  d Ewald  = 0.2397131E+02-0.128E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3454048E-01  (-0.5171591E+00)
 number of electron     559.9999929 magnetization 
 augmentation part       34.6767266 magnetization 

  free energy =  -0.661829192554E+03  energy without entropy=  -0.661794467428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4481844E-01  (-0.5106103E-01)
 number of electron     559.9999929 magnetization 
 augmentation part       34.5334418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2517
  0.2517

  free energy =  -0.661874010991E+03  energy without entropy=  -0.661830593384E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2688999E-01  (-0.3781559E-01)
 number of electron     559.9999929 magnetization 
 augmentation part       34.6946791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4408
  0.7424  0.1393

  free energy =  -0.661847120999E+03  energy without entropy=  -0.661817583930E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4289500E-02  (-0.9241276E-02)
 number of electron     559.9999929 magnetization 
 augmentation part       34.6745943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4743
  0.9354  0.1448  0.3426

  free energy =  -0.661842831500E+03  energy without entropy=  -0.661806747757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2828479E-02  (-0.2053990E-02)
 number of electron     559.9999929 magnetization 
 augmentation part       34.6514615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8305
  1.8192  1.0664  0.1450  0.2913

  free energy =  -0.661840003020E+03  energy without entropy=  -0.661799948422E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.5377168E-04  (-0.3698188E-03)
 number of electron     559.9999929 magnetization 
 augmentation part       34.6514615 magnetization 

  free energy =  -0.661840056792E+03  energy without entropy=  -0.661800650898E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4527       2 -39.1716       3 -38.3462       4 -38.3462       5 -39.7382
       6 -37.7581       7 -37.1947       8 -37.1947       9 -41.6798      10 -41.6798
      11 -44.6761      12 -44.6761      13 -44.4482      14 -45.0902      15 -44.3066
      16 -44.3066      17 -99.6520      18 -99.6520      19-100.1308      20-100.1308
      21 -95.9361      22 -95.9361      23 -96.0135      24 -96.0135      25 -97.0002
      26 -98.1943      27 -97.9524      28 -97.9524      29 -99.1178      30 -96.3394
      31 -95.8995      32 -95.8995      33 -79.6558      34 -79.6558      35 -79.3937
      36 -79.3937      37 -79.3792      38 -79.3792      39 -79.5455      40 -79.5455
      41 -80.0389      42 -80.0389      43 -79.6694      44 -79.6694      45 -78.7889
      46 -78.7889      47 -79.6058      48 -79.6058      49 -79.8930      50 -78.0921
      51 -78.0921      52 -80.2700      53 -80.2700      54 -80.5607      55 -80.5607
      56 -78.4286      57 -78.4286      58 -77.8524      59 -75.4430      60 -75.4430
      61 -75.7787      62 -75.7787      63 -75.5307      64 -75.5307      65 -75.5271
      66 -75.5271      67 -75.5979      68 -75.5979      69 -75.8112      70 -75.8112
      71 -75.7838      72 -75.7838      73 -75.8863      74 -75.8863      75 -81.4369
      76 -78.9724      77 -81.5280      78 -77.5997      79 -77.5997      80 -80.3138
      81 -80.3138      82 -81.1058      83 -81.1058      84 -77.3553      85 -77.3553
      86 -80.4077      87 -42.2790      88 -43.3221      89 -41.2808      90 -41.2808
      91 -41.9966      92 -41.9966      93 -43.4916      94 -43.4916      95 -43.4954
      96 -43.4954      97 -43.9402      98 -43.9402      99 -44.3549     100 -44.3549
     101 -42.0080     102 -42.0080     103 -42.3893     104 -42.3893     105 -41.7086
     106 -41.8879     107 -45.0964     108 -44.5062     109 -44.0953     110 -45.3770
     111 -43.6333     112 -45.3080     113 -39.9878     114 -39.9878     115 -41.3493
     116 -41.3493     117 -44.2738     118 -44.2738     119 -43.2623     120 -43.2623
     121 -44.2254     122 -44.2254     123 -44.9051     124 -44.9051     125 -41.1461
     126 -41.1461     127 -39.9943     128 -39.9943     129 -42.8312     130 -43.8003
 
 
 
 E-fermi :  -1.8293     XC(G=0):  -4.2179     alpha+bet : -3.1975

 Fermi energy:        -1.8292604401

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.4280      2.00000
      2     -31.9047      2.00000
      3     -31.0798      2.00000
      4     -31.0798      2.00000
      5     -30.4805      2.00000
      6     -30.1635      2.00000
      7     -29.9223      2.00000
      8     -29.9210      2.00000
      9     -28.6779      2.00000
     10     -28.6702      2.00000
     11     -27.9941      2.00000
     12     -27.9894      2.00000
     13     -26.1784      2.00000
     14     -25.9094      2.00000
     15     -25.6689      2.00000
     16     -25.6623      2.00000
     17     -25.2936      2.00000
     18     -25.2407      2.00000
     19     -25.2133      2.00000
     20     -24.8761      2.00000
     21     -24.8736      2.00000
     22     -24.8599      2.00000
     23     -24.8569      2.00000
     24     -24.6696      2.00000
     25     -24.6314      2.00000
     26     -24.5196      2.00000
     27     -24.4697      2.00000
     28     -24.3655      2.00000
     29     -24.3649      2.00000
     30     -24.3609      2.00000
     31     -24.3605      2.00000
     32     -24.2725      2.00000
     33     -24.1103      2.00000
     34     -24.1081      2.00000
     35     -23.9552      2.00000
     36     -23.9522      2.00000
     37     -23.7744      2.00000
     38     -23.7740      2.00000
     39     -23.7454      2.00000
     40     -23.7117      2.00000
     41     -23.1375      2.00000
     42     -23.1358      2.00000
     43     -22.8790      2.00000
     44     -22.7622      2.00000
     45     -22.7619      2.00000
     46     -22.5573      2.00000
     47     -22.1626      2.00000
     48     -22.1569      2.00000
     49     -21.9533      2.00000
     50     -21.9513      2.00000
     51     -20.3716      2.00000
     52     -20.3689      2.00000
     53     -20.3069      2.00000
     54     -20.3051      2.00000
     55     -20.2360      2.00000
     56     -20.2347      2.00000
     57     -20.2144      2.00000
     58     -20.2140      2.00000
     59     -19.9977      2.00000
     60     -19.9969      2.00000
     61     -19.8789      2.00000
     62     -19.8732      2.00000
     63     -19.2546      2.00000
     64     -17.6700      2.00000
     65     -17.6302      2.00000
     66     -17.4860      2.00000
     67     -16.5508      2.00000
     68     -16.1436      2.00000
     69     -15.9437      2.00000
     70     -15.8606      2.00000
     71     -15.7642      2.00000
     72     -15.7027      2.00000
     73     -15.6716      2.00000
     74     -15.4594      2.00000
     75     -15.1735      2.00000
     76     -15.1671      2.00000
     77     -14.6465      2.00000
     78     -14.6378      2.00000
     79     -14.5777      2.00000
     80     -14.5722      2.00000
     81     -14.5325      2.00000
     82     -14.5299      2.00000
     83     -14.3683      2.00000
     84     -14.3193      2.00000
     85     -14.0677      2.00000
     86     -14.0496      2.00000
     87     -14.0442      2.00000
     88     -13.9772      2.00000
     89     -13.9515      2.00000
     90     -13.9385      2.00000
     91     -13.7290      2.00000
     92     -13.7150      2.00000
     93     -13.6497      2.00000
     94     -13.5971      2.00000
     95     -13.5134      2.00000
     96     -13.5057      2.00000
     97     -13.4673      2.00000
     98     -13.4529      2.00000
     99     -13.4444      2.00000
    100     -13.4370      2.00000
    101     -13.4269      2.00000
    102     -13.3580      2.00000
    103     -13.3549      2.00000
    104     -13.2814      2.00000
    105     -13.1474      2.00000
    106     -13.1314      2.00000
    107     -12.8359      2.00000
    108     -12.8121      2.00000
    109     -12.7023      2.00000
    110     -12.2529      2.00000
    111     -12.0649      2.00000
    112     -11.9424      2.00000
    113     -11.7118      2.00000
    114     -11.6790      2.00000
    115     -11.6226      2.00000
    116     -11.5356      2.00000
    117     -11.4936      2.00000
    118     -11.4779      2.00000
    119     -11.3547      2.00000
    120     -11.3349      2.00000
    121     -11.1481      2.00000
    122     -11.0972      2.00000
    123     -10.9850      2.00000
    124     -10.8531      2.00000
    125     -10.8007      2.00000
    126     -10.7595      2.00000
    127     -10.7156      2.00000
    128     -10.7073      2.00000
    129     -10.5720      2.00000
    130     -10.5369      2.00000
    131     -10.4950      2.00000
    132     -10.4778      2.00000
    133     -10.3238      2.00000
    134     -10.3223      2.00000
    135     -10.2066      2.00000
    136     -10.1734      2.00000
    137     -10.1030      2.00000
    138      -9.9668      2.00000
    139      -9.8122      2.00000
    140      -9.7945      2.00000
    141      -9.7582      2.00000
    142      -9.7061      2.00000
    143      -9.6822      2.00000
    144      -9.6561      2.00000
    145      -9.6469      2.00000
    146      -9.6155      2.00000
    147      -9.4380      2.00000
    148      -9.3491      2.00000
    149      -9.2124      2.00000
    150      -9.1198      2.00000
    151      -9.1192      2.00000
    152      -8.8003      2.00000
    153      -8.7424      2.00000
    154      -8.5683      2.00000
    155      -8.5576      2.00000
    156      -8.4461      2.00000
    157      -8.4024      2.00000
    158      -8.3965      2.00000
    159      -8.3041      2.00000
    160      -8.2727      2.00000
    161      -8.1857      2.00000
    162      -8.1626      2.00000
    163      -8.0969      2.00000
    164      -8.0887      2.00000
    165      -8.0136      2.00000
    166      -7.9989      2.00000
    167      -7.9491      2.00000
    168      -7.9437      2.00000
    169      -7.9152      2.00000
    170      -7.8692      2.00000
    171      -7.8301      2.00000
    172      -7.8037      2.00000
    173      -7.7595      2.00000
    174      -7.7174      2.00000
    175      -7.6929      2.00000
    176      -7.6870      2.00000
    177      -7.6537      2.00000
    178      -7.5674      2.00000
    179      -7.5448      2.00000
    180      -7.4861      2.00000
    181      -7.4555      2.00000
    182      -7.4333      2.00000
    183      -7.3921      2.00000
    184      -7.3308      2.00000
    185      -7.2782      2.00000
    186      -7.2652      2.00000
    187      -7.2603      2.00000
    188      -7.2055      2.00000
    189      -7.1860      2.00000
    190      -7.1783      2.00000
    191      -7.1623      2.00000
    192      -7.1110      2.00000
    193      -7.0710      2.00000
    194      -7.0521      2.00000
    195      -7.0162      2.00000
    196      -7.0023      2.00000
    197      -6.7981      2.00000
    198      -6.7751      2.00000
    199      -6.7137      2.00000
    200      -6.6896      2.00000
    201      -6.5609      2.00000
    202      -6.5420      2.00000
    203      -6.5340      2.00000
    204      -6.5115      2.00000
    205      -6.4523      2.00000
    206      -6.3829      2.00000
    207      -6.3522      2.00000
    208      -6.3116      2.00000
    209      -6.2342      2.00000
    210      -6.2149      2.00000
    211      -6.2076      2.00000
    212      -6.1841      2.00000
    213      -6.1231      2.00000
    214      -6.0901      2.00000
    215      -6.0191      2.00000
    216      -5.9775      2.00000
    217      -5.9077      2.00000
    218      -5.8171      2.00000
    219      -5.8167      2.00000
    220      -5.7518      2.00000
    221      -5.6627      2.00000
    222      -5.6463      2.00000
    223      -5.6366      2.00000
    224      -5.5697      2.00000
    225      -5.5423      2.00000
    226      -5.5036      2.00000
    227      -5.4836      2.00000
    228      -5.4587      2.00000
    229      -5.2852      2.00000
    230      -5.2779      2.00000
    231      -5.1627      2.00000
    232      -5.1420      2.00000
    233      -4.9937      2.00000
    234      -4.9153      2.00000
    235      -4.7941      2.00000
    236      -4.7525      2.00000
    237      -4.7502      2.00000
    238      -4.6533      2.00000
    239      -4.6163      2.00000
    240      -4.6146      2.00000
    241      -4.5741      2.00000
    242      -4.3564      2.00000
    243      -4.3458      2.00000
    244      -4.3398      2.00000
    245      -4.2996      2.00000
    246      -4.1733      2.00000
    247      -4.1484      2.00000
    248      -4.1082      2.00000
    249      -4.0715      2.00000
    250      -4.0647      2.00000
    251      -4.0508      2.00000
    252      -4.0438      2.00000
    253      -4.0210      2.00000
    254      -3.9683      2.00000
    255      -3.9312      2.00000
    256      -3.9050      2.00000
    257      -3.8514      2.00000
    258      -3.8133      2.00000
    259      -3.7839      2.00000
    260      -3.7738      2.00000
    261      -3.7574      2.00000
    262      -3.7239      2.00000
    263      -3.7081      2.00000
    264      -3.6516      2.00000
    265      -3.6040      2.00000
    266      -3.5931      2.00000
    267      -3.5549      2.00000
    268      -3.4288      2.00000
    269      -2.3371      2.00000
    270      -2.2765      2.00000
    271      -2.2715      2.00000
    272      -2.2414      2.00000
    273      -2.1339      2.00000
    274      -2.1085      2.00000
    275      -2.0110      2.00000
    276      -1.9956      2.00000
    277      -1.9640      1.99986
    278      -1.9171      1.98698
    279      -1.8948      1.93616
    280      -1.8582      1.58743
    281      -1.8257      0.92027
    282      -0.8563      0.00000
    283      -0.2231      0.00000
    284       0.1178      0.00000
    285       0.3249      0.00000
    286       0.5742      0.00000
    287       0.6894      0.00000
    288       0.7411      0.00000
    289       0.7795      0.00000
    290       1.2161      0.00000
    291       1.2237      0.00000
    292       1.4648      0.00000
    293       1.5200      0.00000
    294       1.5667      0.00000
    295       1.7270      0.00000
    296       1.9012      0.00000
    297       1.9296      0.00000
    298       1.9983      0.00000
    299       2.0040      0.00000
    300       2.1398      0.00000
    301       2.2546      0.00000
    302       2.3296      0.00000
    303       2.3347      0.00000
    304       2.3450      0.00000
    305       2.5097      0.00000
    306       2.5445      0.00000
    307       2.5930      0.00000
    308       2.6057      0.00000
    309       2.6393      0.00000
    310       2.6937      0.00000
    311       2.7486      0.00000
    312       2.8244      0.00000
    313       2.8479      0.00000
    314       2.8660      0.00000
    315       2.8745      0.00000
    316       3.0425      0.00000
    317       3.0681      0.00000
    318       3.0687      0.00000
    319       3.0811      0.00000
    320       3.1193      0.00000
    321       3.1553      0.00000
    322       3.1578      0.00000
    323       3.2380      0.00000
    324       3.2849      0.00000
    325       3.3299      0.00000
    326       3.3600      0.00000
    327       3.3954      0.00000
    328       3.4783      0.00000
    329       3.5139      0.00000
    330       3.5155      0.00000
    331       3.5652      0.00000
    332       3.5860      0.00000
    333       3.6422      0.00000
    334       3.6658      0.00000
    335       3.6980      0.00000
    336       3.7108      0.00000
    337       3.7322      0.00000
    338       3.7740      0.00000
    339       3.7897      0.00000
    340       3.8483      0.00000
    341       3.8607      0.00000
    342       3.9106      0.00000
    343       3.9250      0.00000
    344       3.9455      0.00000
    345       3.9782      0.00000
    346       4.0339      0.00000
    347       4.0567      0.00000
    348       4.1115      0.00000
    349       4.1115      0.00000
    350       4.1491      0.00000
    351       4.1984      0.00000
    352       4.2258      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.4280      2.00000
      2     -31.9047      2.00000
      3     -31.0798      2.00000
      4     -31.0798      2.00000
      5     -30.4805      2.00000
      6     -30.1635      2.00000
      7     -29.9223      2.00000
      8     -29.9210      2.00000
      9     -28.6778      2.00000
     10     -28.6702      2.00000
     11     -27.9942      2.00000
     12     -27.9895      2.00000
     13     -26.1784      2.00000
     14     -25.9094      2.00000
     15     -25.6690      2.00000
     16     -25.6623      2.00000
     17     -25.2936      2.00000
     18     -25.2407      2.00000
     19     -25.2132      2.00000
     20     -24.8754      2.00000
     21     -24.8712      2.00000
     22     -24.8610      2.00000
     23     -24.8594      2.00000
     24     -24.6691      2.00000
     25     -24.6310      2.00000
     26     -24.5194      2.00000
     27     -24.4694      2.00000
     28     -24.3660      2.00000
     29     -24.3654      2.00000
     30     -24.3602      2.00000
     31     -24.3598      2.00000
     32     -24.2725      2.00000
     33     -24.1109      2.00000
     34     -24.1086      2.00000
     35     -23.9549      2.00000
     36     -23.9518      2.00000
     37     -23.7747      2.00000
     38     -23.7743      2.00000
     39     -23.7453      2.00000
     40     -23.7116      2.00000
     41     -23.1375      2.00000
     42     -23.1359      2.00000
     43     -22.8790      2.00000
     44     -22.7622      2.00000
     45     -22.7618      2.00000
     46     -22.5573      2.00000
     47     -22.1770      2.00000
     48     -22.1712      2.00000
     49     -21.9367      2.00000
     50     -21.9349      2.00000
     51     -20.3716      2.00000
     52     -20.3688      2.00000
     53     -20.3060      2.00000
     54     -20.3041      2.00000
     55     -20.2336      2.00000
     56     -20.2320      2.00000
     57     -20.2163      2.00000
     58     -20.2157      2.00000
     59     -20.0027      2.00000
     60     -20.0017      2.00000
     61     -19.8790      2.00000
     62     -19.8732      2.00000
     63     -19.2546      2.00000
     64     -17.6707      2.00000
     65     -17.6301      2.00000
     66     -17.4865      2.00000
     67     -16.5506      2.00000
     68     -16.1433      2.00000
     69     -15.9437      2.00000
     70     -15.8607      2.00000
     71     -15.7647      2.00000
     72     -15.7026      2.00000
     73     -15.6715      2.00000
     74     -15.4598      2.00000
     75     -15.1734      2.00000
     76     -15.1660      2.00000
     77     -14.6452      2.00000
     78     -14.6373      2.00000
     79     -14.5758      2.00000
     80     -14.5709      2.00000
     81     -14.5326      2.00000
     82     -14.5299      2.00000
     83     -14.3685      2.00000
     84     -14.3138      2.00000
     85     -14.0676      2.00000
     86     -14.0483      2.00000
     87     -14.0204      2.00000
     88     -13.9774      2.00000
     89     -13.9628      2.00000
     90     -13.9519      2.00000
     91     -13.7361      2.00000
     92     -13.7154      2.00000
     93     -13.6500      2.00000
     94     -13.5965      2.00000
     95     -13.5131      2.00000
     96     -13.5058      2.00000
     97     -13.4698      2.00000
     98     -13.4530      2.00000
     99     -13.4449      2.00000
    100     -13.4326      2.00000
    101     -13.4267      2.00000
    102     -13.3579      2.00000
    103     -13.3551      2.00000
    104     -13.2805      2.00000
    105     -13.1305      2.00000
    106     -13.1179      2.00000
    107     -12.8561      2.00000
    108     -12.8356      2.00000
    109     -12.6952      2.00000
    110     -12.2557      2.00000
    111     -12.0437      2.00000
    112     -11.9811      2.00000
    113     -11.7197      2.00000
    114     -11.6691      2.00000
    115     -11.6665      2.00000
    116     -11.6134      2.00000
    117     -11.4707      2.00000
    118     -11.4479      2.00000
    119     -11.3089      2.00000
    120     -11.2762      2.00000
    121     -11.1264      2.00000
    122     -11.0859      2.00000
    123     -10.9889      2.00000
    124     -10.8650      2.00000
    125     -10.7446      2.00000
    126     -10.7201      2.00000
    127     -10.6625      2.00000
    128     -10.6552      2.00000
    129     -10.5833      2.00000
    130     -10.5177      2.00000
    131     -10.4932      2.00000
    132     -10.4742      2.00000
    133     -10.3247      2.00000
    134     -10.3162      2.00000
    135     -10.2107      2.00000
    136     -10.1720      2.00000
    137     -10.1504      2.00000
    138     -10.1006      2.00000
    139     -10.0365      2.00000
    140      -9.9541      2.00000
    141      -9.8105      2.00000
    142      -9.7896      2.00000
    143      -9.7173      2.00000
    144      -9.6729      2.00000
    145      -9.6396      2.00000
    146      -9.5679      2.00000
    147      -9.4338      2.00000
    148      -9.0842      2.00000
    149      -9.0755      2.00000
    150      -9.0285      2.00000
    151      -8.9973      2.00000
    152      -8.8302      2.00000
    153      -8.7897      2.00000
    154      -8.5122      2.00000
    155      -8.4422      2.00000
    156      -8.4349      2.00000
    157      -8.4090      2.00000
    158      -8.3809      2.00000
    159      -8.3692      2.00000
    160      -8.3272      2.00000
    161      -8.2415      2.00000
    162      -8.2032      2.00000
    163      -8.1966      2.00000
    164      -8.1311      2.00000
    165      -8.1027      2.00000
    166      -8.0654      2.00000
    167      -7.9286      2.00000
    168      -7.9011      2.00000
    169      -7.8843      2.00000
    170      -7.8236      2.00000
    171      -7.7584      2.00000
    172      -7.7441      2.00000
    173      -7.7086      2.00000
    174      -7.6767      2.00000
    175      -7.6732      2.00000
    176      -7.6349      2.00000
    177      -7.6335      2.00000
    178      -7.6093      2.00000
    179      -7.5840      2.00000
    180      -7.5575      2.00000
    181      -7.5078      2.00000
    182      -7.3974      2.00000
    183      -7.3837      2.00000
    184      -7.3068      2.00000
    185      -7.3021      2.00000
    186      -7.2841      2.00000
    187      -7.2626      2.00000
    188      -7.2059      2.00000
    189      -7.1874      2.00000
    190      -7.1855      2.00000
    191      -7.1662      2.00000
    192      -7.1033      2.00000
    193      -7.0875      2.00000
    194      -7.0812      2.00000
    195      -7.0106      2.00000
    196      -6.9961      2.00000
    197      -6.7828      2.00000
    198      -6.7729      2.00000
    199      -6.7124      2.00000
    200      -6.6789      2.00000
    201      -6.5591      2.00000
    202      -6.5397      2.00000
    203      -6.5360      2.00000
    204      -6.5077      2.00000
    205      -6.4529      2.00000
    206      -6.3767      2.00000
    207      -6.3535      2.00000
    208      -6.3462      2.00000
    209      -6.2610      2.00000
    210      -6.2082      2.00000
    211      -6.1977      2.00000
    212      -6.1884      2.00000
    213      -6.1214      2.00000
    214      -6.0933      2.00000
    215      -6.0181      2.00000
    216      -5.9768      2.00000
    217      -5.9103      2.00000
    218      -5.8115      2.00000
    219      -5.7872      2.00000
    220      -5.7533      2.00000
    221      -5.6705      2.00000
    222      -5.6514      2.00000
    223      -5.6352      2.00000
    224      -5.5864      2.00000
    225      -5.5397      2.00000
    226      -5.4847      2.00000
    227      -5.4723      2.00000
    228      -5.4548      2.00000
    229      -5.2720      2.00000
    230      -5.2623      2.00000
    231      -5.1549      2.00000
    232      -5.1347      2.00000
    233      -4.9933      2.00000
    234      -4.9123      2.00000
    235      -4.8184      2.00000
    236      -4.7978      2.00000
    237      -4.7746      2.00000
    238      -4.6533      2.00000
    239      -4.6468      2.00000
    240      -4.6302      2.00000
    241      -4.5768      2.00000
    242      -4.3441      2.00000
    243      -4.3412      2.00000
    244      -4.3066      2.00000
    245      -4.2667      2.00000
    246      -4.1650      2.00000
    247      -4.1601      2.00000
    248      -4.0960      2.00000
    249      -4.0849      2.00000
    250      -4.0737      2.00000
    251      -4.0556      2.00000
    252      -4.0388      2.00000
    253      -4.0234      2.00000
    254      -3.9566      2.00000
    255      -3.9243      2.00000
    256      -3.9154      2.00000
    257      -3.8499      2.00000
    258      -3.8365      2.00000
    259      -3.8092      2.00000
    260      -3.7985      2.00000
    261      -3.7692      2.00000
    262      -3.7433      2.00000
    263      -3.7122      2.00000
    264      -3.6520      2.00000
    265      -3.5999      2.00000
    266      -3.5893      2.00000
    267      -3.5588      2.00000
    268      -3.4331      2.00000
    269      -2.3358      2.00000
    270      -2.2747      2.00000
    271      -2.2665      2.00000
    272      -2.2451      2.00000
    273      -2.1106      2.00000
    274      -2.0871      2.00000
    275      -2.0145      2.00000
    276      -1.9970      2.00000
    277      -1.9745      1.99996
    278      -1.9236      1.99235
    279      -1.8963      1.94212
    280      -1.8613      1.63486
    281      -1.6367      0.00000
    282      -0.7031      0.00000
    283      -0.3177      0.00000
    284      -0.0784      0.00000
    285      -0.0417      0.00000
    286       0.4344      0.00000
    287       0.7494      0.00000
    288       0.8943      0.00000
    289       1.0873      0.00000
    290       1.1644      0.00000
    291       1.3563      0.00000
    292       1.4817      0.00000
    293       1.5305      0.00000
    294       1.5608      0.00000
    295       1.7569      0.00000
    296       1.8069      0.00000
    297       1.9848      0.00000
    298       2.0330      0.00000
    299       2.0909      0.00000
    300       2.2143      0.00000
    301       2.2594      0.00000
    302       2.3283      0.00000
    303       2.4156      0.00000
    304       2.4193      0.00000
    305       2.4922      0.00000
    306       2.5261      0.00000
    307       2.5721      0.00000
    308       2.6374      0.00000
    309       2.6824      0.00000
    310       2.7348      0.00000
    311       2.7574      0.00000
    312       2.8735      0.00000
    313       2.8742      0.00000
    314       2.9343      0.00000
    315       2.9775      0.00000
    316       2.9996      0.00000
    317       3.0314      0.00000
    318       3.0645      0.00000
    319       3.0883      0.00000
    320       3.1195      0.00000
    321       3.1519      0.00000
    322       3.1600      0.00000
    323       3.2299      0.00000
    324       3.2905      0.00000
    325       3.2957      0.00000
    326       3.3511      0.00000
    327       3.3544      0.00000
    328       3.4304      0.00000
    329       3.5127      0.00000
    330       3.5287      0.00000
    331       3.5518      0.00000
    332       3.5770      0.00000
    333       3.5914      0.00000
    334       3.6180      0.00000
    335       3.6428      0.00000
    336       3.6769      0.00000
    337       3.6909      0.00000
    338       3.7151      0.00000
    339       3.7734      0.00000
    340       3.8285      0.00000
    341       3.8406      0.00000
    342       3.8665      0.00000
    343       3.8871      0.00000
    344       3.9267      0.00000
    345       3.9345      0.00000
    346       3.9916      0.00000
    347       4.0176      0.00000
    348       4.0215      0.00000
    349       4.0452      0.00000
    350       4.0878      0.00000
    351       4.0925      0.00000
    352       4.2123      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.643  -0.319  -0.000  -0.004   0.003  -0.000  -0.003   0.003
 -0.319  -1.849  -0.000  -0.004   0.005  -0.000  -0.004   0.004
 -0.000  -0.000 -17.293   0.000  -0.000 -17.027   0.000  -0.000
 -0.004  -0.004   0.000 -17.307  -0.005   0.000 -17.041  -0.005
  0.003   0.005  -0.000  -0.005 -17.306  -0.000  -0.005 -17.040
 -0.000  -0.000 -17.027   0.000  -0.000 -16.758   0.000  -0.000
 -0.003  -0.004   0.000 -17.041  -0.005   0.000 -16.772  -0.004
  0.003   0.004  -0.000  -0.005 -17.040  -0.000  -0.004 -16.771
 -0.000  -0.000   0.004   0.000  -0.000   0.004   0.000  -0.000
  0.000   0.000  -0.004  -0.000   0.000  -0.004  -0.000   0.000
 -0.004  -0.001   0.000  -0.005  -0.003   0.000  -0.005  -0.002
 -0.004  -0.001   0.000   0.004  -0.003   0.000   0.003  -0.003
 -0.006  -0.001   0.000   0.001   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.062   0.067   0.000   0.063  -0.068   0.000   0.000   0.003   0.003   0.004
 -0.007   0.197   0.000   0.088  -0.183   0.000  -0.055   0.142   0.000   0.000  -0.008  -0.011  -0.011
  0.000   0.000   3.729   0.000   0.000  -1.630   0.000   0.000  -0.059   0.058   0.000   0.000   0.000
 -0.062   0.088   0.000   2.740  -0.376   0.000  -0.806   0.320   0.000   0.000   0.018  -0.014  -0.040
  0.067  -0.183   0.000  -0.376   2.771   0.000   0.320  -0.827   0.000   0.000   0.032  -0.017  -0.011
  0.000   0.000  -1.630   0.000   0.000   1.546   0.000   0.000   0.047  -0.044   0.000   0.000   0.000
  0.063  -0.055   0.000  -0.806   0.320   0.000   0.880  -0.267   0.000   0.000  -0.008   0.008   0.035
 -0.068   0.142   0.000   0.320  -0.827   0.000  -0.267   0.892   0.000   0.000  -0.025   0.020   0.003
  0.000   0.000  -0.059   0.000   0.000   0.047   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.058   0.000   0.000  -0.044   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.003  -0.008   0.000   0.018   0.032   0.000  -0.008  -0.025   0.000   0.000   0.002  -0.001  -0.000
  0.003  -0.011   0.000  -0.014  -0.017   0.000   0.008   0.020   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.040  -0.011   0.000   0.035   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196533
  Edisp (eV):   -8.19725

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89076.50800 88072.67880-99669.62498    -0.00000    -0.00000   316.05252
  Hartree 98231.04865 97852.93344-86251.57576     0.00000    -0.00000   231.49484
  E(xc)   -2501.41643 -2504.85291 -2506.28470     0.00000     0.00000     0.33400
  Local  ************************178191.34527    -0.00000     0.00000  -525.75591
  n-local  -661.59218  -679.00388  -683.19855    -0.00000    -0.00000    -2.21658
  augment   150.32634   159.36061   162.57657    -0.00000    -0.00000    -1.69309
  Kinetic 10106.66844 10282.14182 10291.74278     0.00003     0.00001   -14.76589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.43060    -8.78726    -6.87489     0.00000    -0.00000     0.15272
  -------------------------------------------------------------------------------------
  Total      -9.48984     3.14632    -3.24634     0.00000     0.00000     3.60260
  in kB      -4.12659     1.36815    -1.41165     0.00000     0.00000     1.56656
  external pressure =       -1.39 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.191E+03 0.575E-11 0.733E+03   -.189E+03 -.198E-12 -.734E+03   -.171E+01 0.000E+00 0.146E+01   0.638E-01 0.192E-11 -.618E-01
   -.144E+03 -.249E-11 -.290E+02   0.145E+03 -.447E-11 0.265E+02   -.104E+01 0.000E+00 0.238E+01   -.834E-02 0.849E-12 0.294E-01
   0.309E+02 -.520E+02 0.113E+03   -.311E+02 0.513E+02 -.117E+03   0.217E+00 0.722E+00 0.426E+01   0.306E-01 -.638E-01 0.116E+00
   0.309E+02 0.520E+02 0.113E+03   -.311E+02 -.513E+02 -.117E+03   0.217E+00 -.722E+00 0.426E+01   0.306E-01 0.638E-01 0.116E+00
   -.118E+03 0.203E-11 0.542E+02   0.117E+03 -.149E-11 -.564E+02   0.126E+01 0.000E+00 0.211E+01   -.441E-01 -.300E-12 0.597E-01
   0.161E+03 0.602E-12 0.117E+04   -.157E+03 -.835E-13 -.117E+04   -.377E+01 0.000E+00 -.152E+01   -.121E+00 -.128E-11 -.752E-01
   -.126E+03 -.117E+03 0.985E+03   0.126E+03 0.116E+03 -.985E+03   0.266E+00 0.985E+00 0.156E+00   -.112E+00 0.122E+00 -.118E-01
   -.126E+03 0.117E+03 0.985E+03   0.126E+03 -.116E+03 -.985E+03   0.266E+00 -.985E+00 0.156E+00   -.112E+00 -.122E+00 -.118E-01
   0.880E+01 -.191E+02 0.957E+02   -.907E+01 0.189E+02 -.973E+02   0.312E+00 0.172E+00 0.148E+01   -.158E-02 -.196E-01 -.500E-02
   0.880E+01 0.191E+02 0.957E+02   -.907E+01 -.189E+02 -.973E+02   0.312E+00 -.172E+00 0.148E+01   -.158E-02 0.196E-01 -.500E-02
   0.115E+02 0.165E+01 -.193E+03   -.121E+02 -.148E+01 0.193E+03   0.537E+00 -.183E+00 0.532E-01   -.349E-03 -.939E-02 0.784E-02
   0.115E+02 -.165E+01 -.193E+03   -.121E+02 0.148E+01 0.193E+03   0.537E+00 0.183E+00 0.532E-01   -.349E-03 0.939E-02 0.784E-02
   -.732E+01 0.531E-14 -.218E+03   0.748E+01 -.906E-12 0.217E+03   -.863E-01 0.000E+00 0.789E+00   0.254E-02 -.225E-13 0.343E-02
   0.103E+02 -.471E-12 -.264E+03   -.100E+02 -.139E-11 0.261E+03   -.194E+00 0.000E+00 0.349E+01   -.384E-02 0.195E-12 0.109E-01
   0.104E+02 -.152E+02 -.146E+03   -.984E+01 0.155E+02 0.146E+03   -.860E+00 -.166E+00 0.124E+00   0.225E-02 -.744E-02 0.600E-02
   0.104E+02 0.152E+02 -.146E+03   -.984E+01 -.155E+02 0.146E+03   -.860E+00 0.166E+00 0.124E+00   0.225E-02 0.744E-02 0.600E-02
   -.157E+02 0.310E+02 -.309E+03   0.181E+02 -.307E+02 0.303E+03   -.256E+01 -.418E+00 0.641E+01   -.495E-02 -.987E-02 0.183E-01
   -.157E+02 -.310E+02 -.309E+03   0.181E+02 0.307E+02 0.303E+03   -.256E+01 0.418E+00 0.641E+01   -.495E-02 0.987E-02 0.183E-01
   -.107E+01 0.258E+02 -.365E+03   0.616E+00 -.230E+02 0.364E+03   0.427E+00 -.259E+01 0.107E+01   -.553E-02 -.238E-01 0.250E-01
   -.107E+01 -.258E+02 -.365E+03   0.616E+00 0.230E+02 0.364E+03   0.427E+00 0.259E+01 0.107E+01   -.553E-02 0.238E-01 0.250E-01
   0.424E+02 0.175E+02 0.731E+03   -.432E+02 -.161E+02 -.735E+03   0.809E+00 -.137E+01 0.391E+01   -.252E-01 0.608E-01 -.656E-01
   0.424E+02 -.175E+02 0.731E+03   -.432E+02 0.161E+02 -.735E+03   0.809E+00 0.137E+01 0.391E+01   -.252E-01 -.608E-01 -.656E-01
   -.339E+02 0.500E+02 0.657E+03   0.349E+02 -.489E+02 -.662E+03   -.114E+01 -.122E+01 0.523E+01   -.145E-01 0.482E-01 0.649E-01
   -.339E+02 -.500E+02 0.657E+03   0.349E+02 0.489E+02 -.662E+03   -.114E+01 0.122E+01 0.523E+01   -.145E-01 -.482E-01 0.649E-01
   0.145E+03 -.328E-11 -.580E+02   -.146E+03 -.435E-11 0.574E+02   0.627E+00 0.000E+00 0.572E+00   -.599E-02 0.296E-12 0.133E-01
   0.546E+02 0.327E-12 -.806E+03   -.551E+02 0.189E-11 0.806E+03   0.500E+00 0.000E+00 -.428E+00   0.200E-01 0.544E-12 0.203E-01
   0.728E+02 -.886E+02 -.281E+03   -.732E+02 0.895E+02 0.280E+03   0.149E+00 -.110E+01 0.853E+00   0.354E-02 -.218E-01 0.391E-01
   0.728E+02 0.886E+02 -.281E+03   -.732E+02 -.895E+02 0.280E+03   0.149E+00 0.110E+01 0.853E+00   0.354E-02 0.218E-01 0.391E-01
   0.515E+02 -.455E-12 0.186E+03   -.513E+02 -.140E-11 -.191E+03   -.301E+00 0.000E+00 0.546E+01   0.260E-01 -.434E-12 0.677E-01
   0.532E+02 -.393E-11 0.674E+03   -.541E+02 -.131E-12 -.675E+03   0.106E+01 0.000E+00 0.133E+01   -.655E-02 -.162E-12 0.259E-01
   -.350E+02 -.757E+02 0.269E+03   0.346E+02 0.756E+02 -.270E+03   0.466E+00 0.157E+00 0.687E+00   0.212E-01 0.501E-01 0.240E-01
   -.350E+02 0.757E+02 0.269E+03   0.346E+02 -.756E+02 -.270E+03   0.466E+00 -.157E+00 0.687E+00   0.212E-01 -.501E-01 0.240E-01
   0.185E+02 -.123E+03 -.854E+03   -.175E+02 0.146E+03 0.892E+03   -.845E+00 -.223E+02 -.376E+02   -.719E-02 -.323E-01 0.230E-01
   0.185E+02 0.123E+03 -.854E+03   -.175E+02 -.146E+03 0.892E+03   -.845E+00 0.223E+02 -.376E+02   -.719E-02 0.323E-01 0.230E-01
   -.540E+02 0.284E+03 -.547E+03   0.586E+02 -.319E+03 0.563E+03   -.441E+01 0.351E+02 -.162E+02   0.383E-02 -.161E-01 0.214E-01
   -.540E+02 -.284E+03 -.547E+03   0.586E+02 0.319E+03 0.563E+03   -.441E+01 -.351E+02 -.162E+02   0.383E-02 0.161E-01 0.214E-01
   0.209E+03 0.566E+02 -.167E+03   -.246E+03 -.613E+02 0.148E+03   0.369E+02 0.491E+01 0.181E+02   0.109E-01 -.230E-01 0.195E-01
   0.209E+03 -.566E+02 -.167E+03   -.246E+03 0.613E+02 0.148E+03   0.369E+02 -.491E+01 0.181E+02   0.109E-01 0.230E-01 0.195E-01
   -.404E+02 -.138E+03 -.641E+03   0.441E+02 0.161E+03 0.665E+03   -.357E+01 -.225E+02 -.239E+02   -.359E-02 -.813E-02 0.158E-01
   -.404E+02 0.138E+03 -.641E+03   0.441E+02 -.161E+03 0.665E+03   -.357E+01 0.225E+02 -.239E+02   -.359E-02 0.813E-02 0.158E-01
   -.127E+03 0.218E+03 -.514E+03   0.145E+03 -.252E+03 0.519E+03   -.172E+02 0.346E+02 -.515E+01   -.163E-01 -.203E-01 0.379E-01
   -.127E+03 -.218E+03 -.514E+03   0.145E+03 0.252E+03 0.519E+03   -.172E+02 -.346E+02 -.515E+01   -.163E-01 0.203E-01 0.379E-01
   0.253E+03 0.149E+02 -.158E+03   -.294E+03 -.193E+02 0.132E+03   0.404E+02 0.437E+01 0.257E+02   -.693E-02 -.275E-01 0.268E-01
   0.253E+03 -.149E+02 -.158E+03   -.294E+03 0.193E+02 0.132E+03   0.404E+02 -.437E+01 0.257E+02   -.693E-02 0.275E-01 0.268E-01
   -.177E+03 -.566E+02 0.751E+02   0.206E+03 0.665E+02 -.118E+03   -.288E+02 -.976E+01 0.431E+02   -.114E-01 -.176E-01 0.240E-01
   -.177E+03 0.566E+02 0.751E+02   0.206E+03 -.665E+02 -.118E+03   -.288E+02 0.976E+01 0.431E+02   -.114E-01 0.176E-01 0.240E-01
   -.185E+03 -.455E+02 -.410E+02   0.217E+03 0.580E+02 0.607E+01   -.317E+02 -.125E+02 0.349E+02   0.303E-02 -.301E-01 0.238E-01
   -.185E+03 0.455E+02 -.410E+02   0.217E+03 -.580E+02 0.607E+01   -.317E+02 0.125E+02 0.349E+02   0.303E-02 0.301E-01 0.238E-01
   0.818E+02 -.694E-12 -.550E+03   -.583E+02 0.157E-11 0.559E+03   -.237E+02 0.000E+00 -.889E+01   0.222E-01 0.521E-12 0.480E-01
   0.267E+02 0.514E+02 0.357E+01   -.104E+02 -.170E+02 0.121E+02   -.163E+02 -.343E+02 -.156E+02   0.130E-01 -.293E-01 0.665E-02
   0.267E+02 -.514E+02 0.357E+01   -.104E+02 0.170E+02 0.121E+02   -.163E+02 0.343E+02 -.156E+02   0.130E-01 0.293E-01 0.665E-02
   -.865E+02 -.312E+02 -.742E+03   0.914E+02 0.120E+02 0.772E+03   -.493E+01 0.192E+02 -.302E+02   -.773E-02 -.139E-01 0.206E-01
   -.865E+02 0.312E+02 -.742E+03   0.914E+02 -.120E+02 0.772E+03   -.493E+01 -.192E+02 -.302E+02   -.773E-02 0.139E-01 0.206E-01
   -.569E+02 0.983E+02 -.693E+03   0.423E+02 -.664E+02 0.709E+03   0.147E+02 -.318E+02 -.158E+02   -.382E-02 -.235E-01 0.905E-02
   -.569E+02 -.983E+02 -.693E+03   0.423E+02 0.664E+02 0.709E+03   0.147E+02 0.318E+02 -.158E+02   -.382E-02 0.235E-01 0.905E-02
   -.229E+02 0.191E+02 0.151E+03   0.169E+02 -.132E+02 -.192E+03   0.596E+01 -.583E+01 0.409E+02   -.244E-01 -.402E-01 0.135E-01
   -.229E+02 -.191E+02 0.151E+03   0.169E+02 0.132E+02 -.192E+03   0.596E+01 0.583E+01 0.409E+02   -.244E-01 0.402E-01 0.135E-01
   -.466E+02 -.424E-13 0.462E+03   0.391E+02 -.421E-12 -.506E+03   0.754E+01 0.000E+00 0.436E+02   -.264E-01 0.516E-14 -.149E-02
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 -----------------------------------------------------------------------------------------------
   0.454E+01 -.494E-11 -.246E+03   -.131E-11 -.572E-13 -.746E-12   -.421E+01 0.000E+00 0.244E+03   -.356E+00 0.930E-11 0.134E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.40046      8.02780      1.64471         0.050491      0.000000     -0.150583
      4.29324      8.02780      5.43764         0.048311      0.000000     -0.032475
      5.37063     13.03467      4.19136         0.038520      0.009976      0.153230
      5.37063      3.02093      4.19136         0.038520     -0.009976      0.153230
      1.18426      0.00000      4.81135        -0.088321      0.000000     -0.001158
      2.21879      0.00000     -0.11456        -0.044849      0.000000     -0.085473
      2.99546      5.61492      1.10975        -0.008849     -0.030216     -0.006445
      2.99546     10.44068      1.10975        -0.008849      0.030216     -0.006445
      9.50709     11.90941      2.82119         0.060612     -0.005703     -0.080706
      9.50709      4.14619      2.82119         0.060612      0.005703     -0.080706
      1.25365     11.89965      8.49871        -0.073758     -0.033783      0.050930
      1.25365      4.15595      8.49871        -0.073758      0.033783      0.050930
      7.64638      0.00000      9.12040         0.083322      0.000000      0.016653
      3.17896      8.02780      9.05917        -0.004621      0.000000     -0.053464
      5.37060     12.77293      7.95947        -0.139843      0.173006     -0.058182
      5.37060      3.28267      7.95947        -0.139843     -0.173006     -0.058182
      8.45930     13.35495      7.27846        -0.240679     -0.090946     -0.118014
      8.45930      2.70065      7.27846        -0.240679      0.090946     -0.118014
      3.49056     10.81093      7.55664        -0.036740      0.082826      0.062659
      3.49056      5.24467      7.55664        -0.036740     -0.082826      0.062659
      9.37223      5.54935      0.53865        -0.022336      0.162312     -0.158397
      9.37223     10.50625      0.53865        -0.022336     -0.162312     -0.158397
      4.59480      2.74230      1.07346        -0.156925     -0.139546      0.212518
      4.59480     13.31330      1.07346        -0.156925      0.139546      0.212518
      1.06279      8.02780      5.41466         0.028381      0.000000     -0.008035
      8.22555      8.02780      9.90700         0.015284      0.000000     -0.013226
      3.76086     14.39005      7.06903        -0.223714     -0.279221     -0.075871
      3.76086      1.66555      7.06903        -0.223714      0.279221     -0.075871
      7.00049      0.00000      4.69632        -0.127347      0.000000     -0.075232
     -0.17971      0.00000      2.03927         0.159994      0.000000      0.114684
      5.52322      6.04233      3.60943         0.026838      0.096998     -0.003428
      5.52322     10.01327      3.60943         0.026838     -0.096998     -0.003428
      3.39424     11.64778      8.81458         0.084127      0.003210      0.083437
      3.39424      4.40782      8.81458         0.084127     -0.003210      0.083437
      8.92127     12.09725      7.99095         0.179068      0.066478      0.078436
      8.92127      3.95835      7.99095         0.179068     -0.066478      0.078436
      7.03198     13.16161      6.93169        -0.294524      0.185630      0.028954
      7.03198      2.89399      6.93169        -0.294524     -0.185630      0.028954
      8.54976     14.47030      8.33462         0.069388     -0.114412     -0.156665
      8.54976      1.58530      8.33462         0.069388      0.114412     -0.156665
      3.91384      9.42821      7.94029         0.077229     -0.006086     -0.082739
      3.91384      6.62739      7.94029         0.077229      0.006086     -0.082739
      2.12710     10.83380      6.97298        -0.005067     -0.049551     -0.074841
      2.12710      5.22180      6.97298        -0.005067      0.049551     -0.074841
      9.28704     13.67252      6.13921         0.174267      0.154977      0.189635
      9.28704      2.38308      6.13921         0.174267     -0.154977      0.189635
      4.53310     11.36239      6.67765        -0.012887      0.028112     -0.009347
      4.53310      4.69321      6.67765        -0.012887     -0.028112     -0.009347
      1.32219      8.02780      8.39087        -0.083959      0.000000     -0.019546
      8.36256     10.92125      4.33594        -0.051271     -0.042826      0.067836
      8.36256      5.13435      4.33594        -0.051271      0.042826      0.067836
      1.44448     13.84637      9.07962        -0.029134     -0.003957     -0.027989
      1.44448      2.20923      9.07962        -0.029134      0.003957     -0.027989
      6.34864     11.14783      8.99758         0.124192      0.008056     -0.004889
      6.34864      4.90777      8.99758         0.124192     -0.008056     -0.004889
      1.59272     11.01884      3.97519        -0.002851      0.026977     -0.024645
      1.59272      5.03676      3.97519        -0.002851     -0.026977     -0.024645
      2.88626      8.02780      2.44909         0.019459      0.000000     -0.052870
      4.99970      3.97774      0.40253        -0.027851      0.120585     -0.001965
      4.99970     12.07786      0.40253        -0.027851     -0.120585     -0.001965
      0.04364      4.07343      0.75320        -0.023232     -0.197586      0.113633
      0.04364     11.98217      0.75320        -0.023232      0.197586      0.113633
      0.77151      6.12252     -0.36714         0.126573      0.035575      0.059125
      0.77151      9.93308     -0.36714         0.126573     -0.035575      0.059125
      7.99772      5.81056      0.09159         0.049225      0.015115      0.105522
      7.99772     10.24504      0.09159         0.049225     -0.015115      0.105522
      3.94198      1.79056      0.17096        -0.136193     -0.081692     -0.058018
      3.94198     14.26504      0.17096        -0.136193      0.081692     -0.058018
      5.76100      2.08837      1.76779        -0.069872      0.106537     -0.054617
      5.76100     13.96723      1.76779        -0.069872     -0.106537     -0.054617
      9.55759      6.09629      1.97651        -0.108613      0.077950     -0.018487
      9.55759      9.95931      1.97651        -0.108613     -0.077950     -0.018487
      3.60415      3.10700      2.21398         0.010049      0.012564      0.011256
      3.60415     12.94860      2.21398         0.010049     -0.012564      0.011256
      4.78226      8.02780     10.44652        -0.031817      0.000000     -0.039311
      6.16197      0.00000     10.58233         0.146754      0.000000      0.022377
     -0.57889      0.00000     10.58336         0.089990      0.000000      0.168755
      1.27518      2.55208      3.09309         0.087485     -0.059022     -0.025917
      1.27518     13.50352      3.09309         0.087485      0.059022     -0.025917
      5.56201     13.53777      9.81740         0.033096      0.101877      0.049323
      5.56201      2.51783      9.81740         0.033096     -0.101877      0.049323
      0.77491     10.58607      9.98373        -0.073193     -0.050409      0.089151
      0.77491      5.46953      9.98373        -0.073193      0.050409      0.089151
      7.94195      2.75080      2.84389         0.082665     -0.036946     -0.008023
      7.94195     13.30480      2.84389         0.082665      0.036946     -0.008023
      5.96526      0.00000      8.12079        -0.198108      0.000000     -0.069182
      1.18507      8.02780      7.36597         0.051974      0.000000      0.047397
      0.42508      8.02780      8.81897         0.063680      0.000000     -0.106879
      7.39900     10.80837      4.09580         0.002417     -0.106147     -0.028716
      7.39900      5.24723      4.09580         0.002417      0.106147     -0.028716
      8.69153     10.00418      4.25283         0.081013      0.038993      0.063916
      8.69153      6.05142      4.25283         0.081013     -0.038993      0.063916
      2.18147     14.25850      8.54982         0.019135     -0.095800     -0.079043
      2.18147      1.79710      8.54982         0.019135      0.095800     -0.079043
      0.57196     14.25592      8.80082         0.075392      0.109935      0.053806
      0.57196      1.79968      8.80082         0.075392     -0.109935      0.053806
      7.28004     11.06229      8.69170         0.004520      0.040906     -0.066057
      7.28004      4.99331      8.69170         0.004520     -0.040906     -0.066057
      5.93618     10.26647      8.95323         0.082869     -0.044929     -0.078265
      5.93618      5.78913      8.95323         0.082869      0.044929     -0.078265
      1.41706     10.17960      4.45274         0.017149     -0.059534      0.008695
      1.41706      5.87600      4.45274         0.017149      0.059534      0.008695
      2.02641     11.60780      4.61650        -0.082405     -0.058652     -0.033367
      2.02641      4.44780      4.61650        -0.082405      0.058652     -0.033367
      2.18361      8.02780      3.12916         0.032889      0.000000     -0.070736
      3.75232      8.02780      2.89737         0.022970      0.000000     -0.027127
      4.68152      8.02780     11.41853         0.000054      0.000000     -0.044615
      5.76349      8.02780     10.26626        -0.061568      0.000000     -0.034644
      5.30721      0.00000      8.84773        -0.013131      0.000000      0.085563
     -0.90133      0.00000     11.49761         0.237884      0.000000      0.087182
      5.90983      0.00000     11.52114         0.235211      0.000000     -0.187534
      0.39213      0.00000     10.54138        -0.022820      0.000000      0.216620
      2.19124      2.74696      2.63083        -0.025420     -0.078772      0.068806
      2.19124     13.30864      2.63083        -0.025420      0.078772      0.068806
      0.90155      1.77327      2.61525        -0.076188     -0.044750     -0.145618
      0.90155     14.28233      2.61525        -0.076188      0.044750     -0.145618
      5.96050     12.83862     10.36537         0.027838      0.175451      0.097460
      5.96050      3.21698     10.36537         0.027838     -0.175451      0.097460
      5.78789     14.45580     10.16695        -0.021677      0.052035      0.147174
      5.78789      1.59980     10.16695        -0.021677     -0.052035      0.147174
      0.06568      9.89720      9.90074        -0.056500     -0.004234      0.059215
      0.06568      6.15840      9.90074        -0.056500      0.004234      0.059215
      1.33910     10.30542     10.72914        -0.020798      0.065513     -0.063000
      1.33910      5.75018     10.72914        -0.020798     -0.065513     -0.063000
      8.30224      1.84105      2.72755         0.057683      0.052682     -0.031859
      8.30224     14.21455      2.72755         0.057683     -0.052682     -0.031859
      7.12990      2.70167      2.21442         0.080921      0.000494      0.007027
      7.12990     13.35393      2.21442         0.080921     -0.000494      0.007027
      7.03077      0.00000      5.97638         0.077307      0.000000      0.067649
      5.37658      0.00000      7.33745         0.009084      0.000000     -0.328052
 -----------------------------------------------------------------------------------
    total drift:                               -0.025478      0.000000     -0.009254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.0373090676 eV

  energy  without entropy=     -669.9979031734  energy(sigma->0) =     -670.01760612
 
 d Force = 0.4823850E-01[ 0.407E-01, 0.558E-01]  d Energy = 0.4693206E-01 0.131E-02
 d Force = 0.1332037E+02[ 0.133E+02, 0.133E+02]  d Ewald  = 0.1332028E+02 0.944E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.046932  1 .order   -0.048239   -0.055752   -0.040725
  (g-gl).g = 0.178E+00      g.g   = 0.256E+00  gl.gl    = 0.433E+00
 g(Force)  = 0.256E+00   g(Stress)= 0.000E+00 ortho     = 0.434E-01
 gamma     =   0.41117
 trial     =   0.20359
 opt step  =   0.75534  (harmonic =   0.75534) maximal distance =0.05057912
 next E    =  -670.093801   (d E  =  -0.10342)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2816329E-01  (-0.3777377E+01)
 number of electron     559.9999908 magnetization 
 augmentation part       34.7002745 magnetization 

  free energy =  -0.661811839730E+03  energy without entropy=  -0.661781035732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1460868E+00  (-0.1768507E+00)
 number of electron     559.9999908 magnetization 
 augmentation part       34.5301784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5745
  0.5745

  free energy =  -0.661957926573E+03  energy without entropy=  -0.661912474289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.9441605E-02  (-0.9422295E-01)
 number of electron     559.9999909 magnetization 
 augmentation part       34.7820997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5914
  0.9277  0.2551

  free energy =  -0.661948484969E+03  energy without entropy=  -0.661947381415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.5226659E-01  (-0.3434759E-02)
 number of electron     559.9999908 magnetization 
 augmentation part       34.6646797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6133
  0.9367  0.6506  0.2525

  free energy =  -0.661896218383E+03  energy without entropy=  -0.661857950144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3345311E-02  (-0.1758101E-01)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6611202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8410
  1.8453  1.0431  0.2652  0.2103

  free energy =  -0.661899563694E+03  energy without entropy=  -0.661863108380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6883609E-02  (-0.1401745E-01)
 number of electron     559.9999908 magnetization 
 augmentation part       34.6437556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9336
  2.3190  1.0528  0.8358  0.2671  0.1932

  free energy =  -0.661892680085E+03  energy without entropy=  -0.661851447027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.6988710E-03  (-0.1638915E-02)
 number of electron     559.9999908 magnetization 
 augmentation part       34.6771816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9829
  2.4498  1.0922  1.0922  0.8020  0.2689  0.1920

  free energy =  -0.661891981214E+03  energy without entropy=  -0.661857130830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.7019981E-03  (-0.1904682E-03)
 number of electron     559.9999908 magnetization 
 augmentation part       34.6771816 magnetization 

  free energy =  -0.661892683212E+03  energy without entropy=  -0.661849017958E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4500       2 -39.1662       3 -38.3529       4 -38.3529       5 -39.6982
       6 -37.7440       7 -37.1689       8 -37.1689       9 -41.6634      10 -41.6634
      11 -44.6748      12 -44.6748      13 -44.5028      14 -45.1274      15 -44.3059
      16 -44.3059      17 -99.6811      18 -99.6811      19-100.1497      20-100.1497
      21 -95.9094      22 -95.9094      23 -95.9832      24 -95.9832      25 -97.0088
      26 -98.1662      27 -97.9481      28 -97.9481      29 -99.1442      30 -96.3017
      31 -95.8965      32 -95.8965      33 -79.6778      34 -79.6778      35 -79.3726
      36 -79.3726      37 -79.4287      38 -79.4287      39 -79.5826      40 -79.5826
      41 -80.0481      42 -80.0481      43 -79.6661      44 -79.6661      45 -78.8141
      46 -78.8141      47 -79.6445      48 -79.6445      49 -79.9110      50 -78.1007
      51 -78.1007      52 -80.2729      53 -80.2729      54 -80.5476      55 -80.5476
      56 -78.4341      57 -78.4341      58 -77.8432      59 -75.3971      60 -75.3971
      61 -75.6569      62 -75.6569      63 -75.5157      64 -75.5157      65 -75.5291
      66 -75.5291      67 -75.6078      68 -75.6078      69 -75.7487      70 -75.7487
      71 -75.7791      72 -75.7791      73 -75.8972      74 -75.8972      75 -81.4698
      76 -78.9838      77 -81.5623      78 -77.6014      79 -77.6014      80 -80.3215
      81 -80.3215      82 -81.1519      83 -81.1519      84 -77.3582      85 -77.3582
      86 -80.4321      87 -42.3202      88 -43.3352      89 -41.3371      90 -41.3371
      91 -42.0113      92 -42.0113      93 -43.4457      94 -43.4457      95 -43.5378
      96 -43.5378      97 -43.9123      98 -43.9123      99 -44.3067     100 -44.3067
     101 -41.9527     102 -41.9527     103 -42.3876     104 -42.3876     105 -41.7062
     106 -41.8406     107 -45.1644     108 -44.5698     109 -44.0794     110 -45.5460
     111 -43.7438     112 -45.4228     113 -39.9965     114 -39.9965     115 -41.3690
     116 -41.3690     117 -44.3206     118 -44.3206     119 -43.2481     120 -43.2481
     121 -44.3735     122 -44.3735     123 -45.0448     124 -45.0448     125 -41.2562
     126 -41.2562     127 -40.0279     128 -40.0279     129 -42.8223     130 -43.8291
 
 
 
 E-fermi :  -1.8111     XC(G=0):  -4.2211     alpha+bet : -3.1975

 Fermi energy:        -1.8110901414

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3899      2.00000
      2     -31.9001      2.00000
      3     -31.0858      2.00000
      4     -31.0858      2.00000
      5     -30.4664      2.00000
      6     -30.1612      2.00000
      7     -29.8972      2.00000
      8     -29.8959      2.00000
      9     -28.6752      2.00000
     10     -28.6676      2.00000
     11     -27.9875      2.00000
     12     -27.9825      2.00000
     13     -26.3005      2.00000
     14     -25.9706      2.00000
     15     -25.7850      2.00000
     16     -25.7789      2.00000
     17     -25.2849      2.00000
     18     -25.2227      2.00000
     19     -25.1927      2.00000
     20     -24.8822      2.00000
     21     -24.8820      2.00000
     22     -24.8706      2.00000
     23     -24.8671      2.00000
     24     -24.6594      2.00000
     25     -24.6246      2.00000
     26     -24.5442      2.00000
     27     -24.4911      2.00000
     28     -24.3636      2.00000
     29     -24.3630      2.00000
     30     -24.2992      2.00000
     31     -24.2730      2.00000
     32     -24.2724      2.00000
     33     -24.1135      2.00000
     34     -24.1114      2.00000
     35     -23.9858      2.00000
     36     -23.9821      2.00000
     37     -23.7810      2.00000
     38     -23.7560      2.00000
     39     -23.7246      2.00000
     40     -23.7161      2.00000
     41     -23.1253      2.00000
     42     -23.1237      2.00000
     43     -22.9353      2.00000
     44     -22.7889      2.00000
     45     -22.7885      2.00000
     46     -22.5376      2.00000
     47     -22.1811      2.00000
     48     -22.1755      2.00000
     49     -22.0055      2.00000
     50     -22.0038      2.00000
     51     -20.3304      2.00000
     52     -20.3283      2.00000
     53     -20.2879      2.00000
     54     -20.2843      2.00000
     55     -20.2289      2.00000
     56     -20.2289      2.00000
     57     -20.1610      2.00000
     58     -20.1596      2.00000
     59     -20.0158      2.00000
     60     -20.0150      2.00000
     61     -19.7622      2.00000
     62     -19.7574      2.00000
     63     -19.2607      2.00000
     64     -17.6659      2.00000
     65     -17.6005      2.00000
     66     -17.4819      2.00000
     67     -16.5602      2.00000
     68     -16.1203      2.00000
     69     -15.9078      2.00000
     70     -15.8240      2.00000
     71     -15.7653      2.00000
     72     -15.7014      2.00000
     73     -15.6216      2.00000
     74     -15.4563      2.00000
     75     -15.1677      2.00000
     76     -15.1607      2.00000
     77     -14.6539      2.00000
     78     -14.6438      2.00000
     79     -14.5861      2.00000
     80     -14.5800      2.00000
     81     -14.5389      2.00000
     82     -14.5362      2.00000
     83     -14.4313      2.00000
     84     -14.3370      2.00000
     85     -14.0849      2.00000
     86     -14.0762      2.00000
     87     -14.0525      2.00000
     88     -13.9728      2.00000
     89     -13.9644      2.00000
     90     -13.9381      2.00000
     91     -13.7825      2.00000
     92     -13.7122      2.00000
     93     -13.6475      2.00000
     94     -13.6085      2.00000
     95     -13.5953      2.00000
     96     -13.5944      2.00000
     97     -13.4893      2.00000
     98     -13.4813      2.00000
     99     -13.4678      2.00000
    100     -13.4201      2.00000
    101     -13.4024      2.00000
    102     -13.3332      2.00000
    103     -13.3303      2.00000
    104     -13.2615      2.00000
    105     -13.1247      2.00000
    106     -13.1079      2.00000
    107     -12.8285      2.00000
    108     -12.8046      2.00000
    109     -12.7126      2.00000
    110     -12.2817      2.00000
    111     -12.0818      2.00000
    112     -11.9663      2.00000
    113     -11.7331      2.00000
    114     -11.6924      2.00000
    115     -11.6353      2.00000
    116     -11.5468      2.00000
    117     -11.5174      2.00000
    118     -11.4993      2.00000
    119     -11.3706      2.00000
    120     -11.3512      2.00000
    121     -11.1293      2.00000
    122     -11.0774      2.00000
    123     -11.0245      2.00000
    124     -10.8980      2.00000
    125     -10.7869      2.00000
    126     -10.7462      2.00000
    127     -10.7352      2.00000
    128     -10.7231      2.00000
    129     -10.5646      2.00000
    130     -10.5126      2.00000
    131     -10.5088      2.00000
    132     -10.4910      2.00000
    133     -10.3429      2.00000
    134     -10.3368      2.00000
    135     -10.2407      2.00000
    136     -10.1881      2.00000
    137     -10.1090      2.00000
    138      -9.9813      2.00000
    139      -9.8061      2.00000
    140      -9.7881      2.00000
    141      -9.7762      2.00000
    142      -9.7208      2.00000
    143      -9.6938      2.00000
    144      -9.6722      2.00000
    145      -9.6533      2.00000
    146      -9.6321      2.00000
    147      -9.4434      2.00000
    148      -9.3620      2.00000
    149      -9.2314      2.00000
    150      -9.1270      2.00000
    151      -9.1269      2.00000
    152      -8.8188      2.00000
    153      -8.7592      2.00000
    154      -8.5816      2.00000
    155      -8.5690      2.00000
    156      -8.4677      2.00000
    157      -8.4121      2.00000
    158      -8.4065      2.00000
    159      -8.3271      2.00000
    160      -8.2885      2.00000
    161      -8.1998      2.00000
    162      -8.1780      2.00000
    163      -8.1124      2.00000
    164      -8.0995      2.00000
    165      -8.0181      2.00000
    166      -8.0000      2.00000
    167      -7.9507      2.00000
    168      -7.9460      2.00000
    169      -7.9269      2.00000
    170      -7.8821      2.00000
    171      -7.8556      2.00000
    172      -7.8385      2.00000
    173      -7.7671      2.00000
    174      -7.7072      2.00000
    175      -7.6717      2.00000
    176      -7.6665      2.00000
    177      -7.6585      2.00000
    178      -7.5646      2.00000
    179      -7.5560      2.00000
    180      -7.4791      2.00000
    181      -7.4482      2.00000
    182      -7.4353      2.00000
    183      -7.3940      2.00000
    184      -7.3356      2.00000
    185      -7.2723      2.00000
    186      -7.2709      2.00000
    187      -7.2654      2.00000
    188      -7.1915      2.00000
    189      -7.1765      2.00000
    190      -7.1754      2.00000
    191      -7.1528      2.00000
    192      -7.1165      2.00000
    193      -7.0541      2.00000
    194      -7.0354      2.00000
    195      -6.9684      2.00000
    196      -6.9550      2.00000
    197      -6.7892      2.00000
    198      -6.7699      2.00000
    199      -6.7334      2.00000
    200      -6.6863      2.00000
    201      -6.5627      2.00000
    202      -6.5465      2.00000
    203      -6.5404      2.00000
    204      -6.5117      2.00000
    205      -6.4714      2.00000
    206      -6.4022      2.00000
    207      -6.3674      2.00000
    208      -6.3233      2.00000
    209      -6.2525      2.00000
    210      -6.2297      2.00000
    211      -6.2249      2.00000
    212      -6.1733      2.00000
    213      -6.1216      2.00000
    214      -6.1099      2.00000
    215      -6.0406      2.00000
    216      -5.9988      2.00000
    217      -5.8811      2.00000
    218      -5.8257      2.00000
    219      -5.8203      2.00000
    220      -5.7558      2.00000
    221      -5.6840      2.00000
    222      -5.6703      2.00000
    223      -5.6150      2.00000
    224      -5.5761      2.00000
    225      -5.5507      2.00000
    226      -5.4961      2.00000
    227      -5.4737      2.00000
    228      -5.4688      2.00000
    229      -5.2784      2.00000
    230      -5.2679      2.00000
    231      -5.1658      2.00000
    232      -5.1459      2.00000
    233      -4.9853      2.00000
    234      -4.9201      2.00000
    235      -4.7521      2.00000
    236      -4.7462      2.00000
    237      -4.7094      2.00000
    238      -4.6612      2.00000
    239      -4.6107      2.00000
    240      -4.6042      2.00000
    241      -4.5657      2.00000
    242      -4.3462      2.00000
    243      -4.3371      2.00000
    244      -4.3323      2.00000
    245      -4.2990      2.00000
    246      -4.1532      2.00000
    247      -4.1439      2.00000
    248      -4.0832      2.00000
    249      -4.0460      2.00000
    250      -4.0403      2.00000
    251      -4.0301      2.00000
    252      -4.0170      2.00000
    253      -3.9821      2.00000
    254      -3.9284      2.00000
    255      -3.8829      2.00000
    256      -3.8804      2.00000
    257      -3.8280      2.00000
    258      -3.7885      2.00000
    259      -3.7628      2.00000
    260      -3.7564      2.00000
    261      -3.7432      2.00000
    262      -3.7086      2.00000
    263      -3.6978      2.00000
    264      -3.6269      2.00000
    265      -3.5930      2.00000
    266      -3.5827      2.00000
    267      -3.5277      2.00000
    268      -3.4208      2.00000
    269      -2.2975      2.00000
    270      -2.2598      2.00000
    271      -2.2406      2.00000
    272      -2.2136      2.00000
    273      -2.1004      2.00000
    274      -2.0796      2.00000
    275      -1.9970      2.00000
    276      -1.9847      2.00000
    277      -1.9388      1.99970
    278      -1.8901      1.97459
    279      -1.8733      1.92128
    280      -1.8334      1.47271
    281      -1.8187      1.17101
    282      -0.8485      0.00000
    283      -0.2191      0.00000
    284       0.1217      0.00000
    285       0.3232      0.00000
    286       0.5868      0.00000
    287       0.6981      0.00000
    288       0.7316      0.00000
    289       0.7728      0.00000
    290       1.1934      0.00000
    291       1.2144      0.00000
    292       1.4503      0.00000
    293       1.5221      0.00000
    294       1.5566      0.00000
    295       1.7200      0.00000
    296       1.9010      0.00000
    297       1.9322      0.00000
    298       1.9968      0.00000
    299       2.0089      0.00000
    300       2.1410      0.00000
    301       2.2469      0.00000
    302       2.3172      0.00000
    303       2.3295      0.00000
    304       2.3416      0.00000
    305       2.5027      0.00000
    306       2.5336      0.00000
    307       2.5819      0.00000
    308       2.5942      0.00000
    309       2.6378      0.00000
    310       2.6747      0.00000
    311       2.7490      0.00000
    312       2.8145      0.00000
    313       2.8424      0.00000
    314       2.8570      0.00000
    315       2.8720      0.00000
    316       3.0308      0.00000
    317       3.0654      0.00000
    318       3.0777      0.00000
    319       3.0811      0.00000
    320       3.1074      0.00000
    321       3.1303      0.00000
    322       3.1562      0.00000
    323       3.2213      0.00000
    324       3.2596      0.00000
    325       3.3377      0.00000
    326       3.3395      0.00000
    327       3.3683      0.00000
    328       3.4717      0.00000
    329       3.4963      0.00000
    330       3.5031      0.00000
    331       3.5486      0.00000
    332       3.5841      0.00000
    333       3.6110      0.00000
    334       3.6279      0.00000
    335       3.6938      0.00000
    336       3.6985      0.00000
    337       3.7164      0.00000
    338       3.7594      0.00000
    339       3.7784      0.00000
    340       3.8530      0.00000
    341       3.8574      0.00000
    342       3.8964      0.00000
    343       3.9023      0.00000
    344       3.9433      0.00000
    345       3.9763      0.00000
    346       4.0332      0.00000
    347       4.0494      0.00000
    348       4.0899      0.00000
    349       4.1058      0.00000
    350       4.1526      0.00000
    351       4.1868      0.00000
    352       4.2365      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3899      2.00000
      2     -31.9001      2.00000
      3     -31.0858      2.00000
      4     -31.0858      2.00000
      5     -30.4664      2.00000
      6     -30.1612      2.00000
      7     -29.8972      2.00000
      8     -29.8959      2.00000
      9     -28.6751      2.00000
     10     -28.6675      2.00000
     11     -27.9876      2.00000
     12     -27.9826      2.00000
     13     -26.3005      2.00000
     14     -25.9705      2.00000
     15     -25.7850      2.00000
     16     -25.7789      2.00000
     17     -25.2850      2.00000
     18     -25.2227      2.00000
     19     -25.1926      2.00000
     20     -24.8792      2.00000
     21     -24.8782      2.00000
     22     -24.8738      2.00000
     23     -24.8713      2.00000
     24     -24.6589      2.00000
     25     -24.6242      2.00000
     26     -24.5440      2.00000
     27     -24.4908      2.00000
     28     -24.3634      2.00000
     29     -24.3628      2.00000
     30     -24.2993      2.00000
     31     -24.2729      2.00000
     32     -24.2724      2.00000
     33     -24.1141      2.00000
     34     -24.1120      2.00000
     35     -23.9853      2.00000
     36     -23.9816      2.00000
     37     -23.7809      2.00000
     38     -23.7560      2.00000
     39     -23.7250      2.00000
     40     -23.7165      2.00000
     41     -23.1254      2.00000
     42     -23.1237      2.00000
     43     -22.9353      2.00000
     44     -22.7889      2.00000
     45     -22.7885      2.00000
     46     -22.5376      2.00000
     47     -22.1974      2.00000
     48     -22.1917      2.00000
     49     -21.9871      2.00000
     50     -21.9856      2.00000
     51     -20.3290      2.00000
     52     -20.3269      2.00000
     53     -20.2881      2.00000
     54     -20.2845      2.00000
     55     -20.2285      2.00000
     56     -20.2285      2.00000
     57     -20.1601      2.00000
     58     -20.1587      2.00000
     59     -20.0216      2.00000
     60     -20.0205      2.00000
     61     -19.7622      2.00000
     62     -19.7575      2.00000
     63     -19.2607      2.00000
     64     -17.6666      2.00000
     65     -17.6003      2.00000
     66     -17.4824      2.00000
     67     -16.5600      2.00000
     68     -16.1200      2.00000
     69     -15.9078      2.00000
     70     -15.8241      2.00000
     71     -15.7658      2.00000
     72     -15.7013      2.00000
     73     -15.6215      2.00000
     74     -15.4568      2.00000
     75     -15.1677      2.00000
     76     -15.1595      2.00000
     77     -14.6522      2.00000
     78     -14.6432      2.00000
     79     -14.5842      2.00000
     80     -14.5785      2.00000
     81     -14.5391      2.00000
     82     -14.5362      2.00000
     83     -14.4315      2.00000
     84     -14.3315      2.00000
     85     -14.0890      2.00000
     86     -14.0524      2.00000
     87     -14.0453      2.00000
     88     -13.9986      2.00000
     89     -13.9643      2.00000
     90     -13.9385      2.00000
     91     -13.7912      2.00000
     92     -13.7126      2.00000
     93     -13.6478      2.00000
     94     -13.6116      2.00000
     95     -13.5948      2.00000
     96     -13.5907      2.00000
     97     -13.4890      2.00000
     98     -13.4813      2.00000
     99     -13.4655      2.00000
    100     -13.4206      2.00000
    101     -13.4023      2.00000
    102     -13.3332      2.00000
    103     -13.3305      2.00000
    104     -13.2607      2.00000
    105     -13.1077      2.00000
    106     -13.0935      2.00000
    107     -12.8514      2.00000
    108     -12.8292      2.00000
    109     -12.7036      2.00000
    110     -12.2842      2.00000
    111     -12.0590      2.00000
    112     -12.0072      2.00000
    113     -11.7426      2.00000
    114     -11.6840      2.00000
    115     -11.6817      2.00000
    116     -11.6254      2.00000
    117     -11.4889      2.00000
    118     -11.4626      2.00000
    119     -11.3276      2.00000
    120     -11.2952      2.00000
    121     -11.1050      2.00000
    122     -11.0650      2.00000
    123     -11.0274      2.00000
    124     -10.9085      2.00000
    125     -10.7637      2.00000
    126     -10.7382      2.00000
    127     -10.6505      2.00000
    128     -10.6434      2.00000
    129     -10.5737      2.00000
    130     -10.5096      2.00000
    131     -10.4880      2.00000
    132     -10.4876      2.00000
    133     -10.3405      2.00000
    134     -10.3323      2.00000
    135     -10.2457      2.00000
    136     -10.1869      2.00000
    137     -10.1650      2.00000
    138     -10.1069      2.00000
    139     -10.0558      2.00000
    140      -9.9690      2.00000
    141      -9.8026      2.00000
    142      -9.7814      2.00000
    143      -9.7285      2.00000
    144      -9.6839      2.00000
    145      -9.6564      2.00000
    146      -9.5799      2.00000
    147      -9.4392      2.00000
    148      -9.0900      2.00000
    149      -9.0817      2.00000
    150      -9.0511      2.00000
    151      -9.0213      2.00000
    152      -8.8499      2.00000
    153      -8.8074      2.00000
    154      -8.5243      2.00000
    155      -8.4660      2.00000
    156      -8.4440      2.00000
    157      -8.4146      2.00000
    158      -8.3948      2.00000
    159      -8.3789      2.00000
    160      -8.3379      2.00000
    161      -8.2567      2.00000
    162      -8.2052      2.00000
    163      -8.1971      2.00000
    164      -8.1539      2.00000
    165      -8.1250      2.00000
    166      -8.0775      2.00000
    167      -7.9422      2.00000
    168      -7.9192      2.00000
    169      -7.9140      2.00000
    170      -7.8467      2.00000
    171      -7.7557      2.00000
    172      -7.7407      2.00000
    173      -7.7135      2.00000
    174      -7.6788      2.00000
    175      -7.6760      2.00000
    176      -7.6405      2.00000
    177      -7.6294      2.00000
    178      -7.5862      2.00000
    179      -7.5821      2.00000
    180      -7.5438      2.00000
    181      -7.5034      2.00000
    182      -7.3945      2.00000
    183      -7.3806      2.00000
    184      -7.3135      2.00000
    185      -7.3102      2.00000
    186      -7.2865      2.00000
    187      -7.2632      2.00000
    188      -7.1987      2.00000
    189      -7.1825      2.00000
    190      -7.1760      2.00000
    191      -7.1528      2.00000
    192      -7.1079      2.00000
    193      -7.0713      2.00000
    194      -7.0663      2.00000
    195      -6.9629      2.00000
    196      -6.9480      2.00000
    197      -6.7748      2.00000
    198      -6.7673      2.00000
    199      -6.7324      2.00000
    200      -6.6757      2.00000
    201      -6.5609      2.00000
    202      -6.5492      2.00000
    203      -6.5373      2.00000
    204      -6.5055      2.00000
    205      -6.4731      2.00000
    206      -6.3947      2.00000
    207      -6.3682      2.00000
    208      -6.3589      2.00000
    209      -6.2788      2.00000
    210      -6.2185      2.00000
    211      -6.1977      2.00000
    212      -6.1921      2.00000
    213      -6.1245      2.00000
    214      -6.1135      2.00000
    215      -6.0391      2.00000
    216      -5.9981      2.00000
    217      -5.8834      2.00000
    218      -5.8145      2.00000
    219      -5.7921      2.00000
    220      -5.7589      2.00000
    221      -5.7016      2.00000
    222      -5.6753      2.00000
    223      -5.6132      2.00000
    224      -5.5892      2.00000
    225      -5.5484      2.00000
    226      -5.4781      2.00000
    227      -5.4614      2.00000
    228      -5.4603      2.00000
    229      -5.2690      2.00000
    230      -5.2566      2.00000
    231      -5.1579      2.00000
    232      -5.1387      2.00000
    233      -4.9850      2.00000
    234      -4.9170      2.00000
    235      -4.7882      2.00000
    236      -4.7873      2.00000
    237      -4.7498      2.00000
    238      -4.6610      2.00000
    239      -4.6198      2.00000
    240      -4.6034      2.00000
    241      -4.5741      2.00000
    242      -4.3484      2.00000
    243      -4.3424      2.00000
    244      -4.2965      2.00000
    245      -4.2593      2.00000
    246      -4.1559      2.00000
    247      -4.1387      2.00000
    248      -4.0639      2.00000
    249      -4.0603      2.00000
    250      -4.0574      2.00000
    251      -4.0227      2.00000
    252      -4.0226      2.00000
    253      -3.9855      2.00000
    254      -3.9039      2.00000
    255      -3.8926      2.00000
    256      -3.8691      2.00000
    257      -3.8288      2.00000
    258      -3.8274      2.00000
    259      -3.7886      2.00000
    260      -3.7794      2.00000
    261      -3.7535      2.00000
    262      -3.7283      2.00000
    263      -3.7032      2.00000
    264      -3.6247      2.00000
    265      -3.5894      2.00000
    266      -3.5735      2.00000
    267      -3.5349      2.00000
    268      -3.4247      2.00000
    269      -2.2939      2.00000
    270      -2.2584      2.00000
    271      -2.2307      2.00000
    272      -2.2206      2.00000
    273      -2.0799      2.00000
    274      -2.0610      2.00000
    275      -1.9996      2.00000
    276      -1.9855      2.00000
    277      -1.9480      1.99989
    278      -1.8950      1.98239
    279      -1.8759      1.93315
    280      -1.8375      1.54528
    281      -1.6302      0.00000
    282      -0.6936      0.00000
    283      -0.3060      0.00000
    284      -0.0719      0.00000
    285      -0.0391      0.00000
    286       0.4373      0.00000
    287       0.7359      0.00000
    288       0.8667      0.00000
    289       1.0756      0.00000
    290       1.1379      0.00000
    291       1.3729      0.00000
    292       1.4856      0.00000
    293       1.5250      0.00000
    294       1.5623      0.00000
    295       1.7467      0.00000
    296       1.8122      0.00000
    297       1.9844      0.00000
    298       2.0174      0.00000
    299       2.0887      0.00000
    300       2.2281      0.00000
    301       2.2411      0.00000
    302       2.3169      0.00000
    303       2.4130      0.00000
    304       2.4242      0.00000
    305       2.4723      0.00000
    306       2.5211      0.00000
    307       2.5675      0.00000
    308       2.6215      0.00000
    309       2.6866      0.00000
    310       2.7340      0.00000
    311       2.7610      0.00000
    312       2.8643      0.00000
    313       2.8731      0.00000
    314       2.9369      0.00000
    315       2.9612      0.00000
    316       2.9905      0.00000
    317       3.0246      0.00000
    318       3.0477      0.00000
    319       3.0952      0.00000
    320       3.1154      0.00000
    321       3.1429      0.00000
    322       3.1507      0.00000
    323       3.2167      0.00000
    324       3.2874      0.00000
    325       3.2896      0.00000
    326       3.3447      0.00000
    327       3.3513      0.00000
    328       3.4089      0.00000
    329       3.4792      0.00000
    330       3.5276      0.00000
    331       3.5358      0.00000
    332       3.5682      0.00000
    333       3.5841      0.00000
    334       3.5934      0.00000
    335       3.6369      0.00000
    336       3.6567      0.00000
    337       3.6858      0.00000
    338       3.7057      0.00000
    339       3.7672      0.00000
    340       3.8213      0.00000
    341       3.8341      0.00000
    342       3.8485      0.00000
    343       3.8771      0.00000
    344       3.9216      0.00000
    345       3.9264      0.00000
    346       3.9646      0.00000
    347       3.9791      0.00000
    348       4.0043      0.00000
    349       4.0443      0.00000
    350       4.0726      0.00000
    351       4.0799      0.00000
    352       4.2107      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.643  -0.318  -0.000  -0.004   0.003  -0.000  -0.003   0.003
 -0.318  -1.850  -0.000  -0.004   0.004  -0.000  -0.004   0.004
 -0.000  -0.000 -17.292  -0.000  -0.000 -17.027  -0.000  -0.000
 -0.004  -0.004  -0.000 -17.306  -0.005  -0.000 -17.040  -0.005
  0.003   0.004  -0.000  -0.005 -17.306  -0.000  -0.005 -17.040
 -0.000  -0.000 -17.027  -0.000  -0.000 -16.758  -0.000  -0.000
 -0.003  -0.004  -0.000 -17.040  -0.005  -0.000 -16.771  -0.004
  0.003   0.004  -0.000  -0.005 -17.040  -0.000  -0.004 -16.771
 -0.000  -0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.004  -0.000  -0.000
 -0.003  -0.001   0.000  -0.005  -0.003   0.000  -0.005  -0.002
 -0.004  -0.001  -0.000   0.004  -0.003  -0.000   0.003  -0.003
 -0.005  -0.001   0.000   0.001   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.060   0.066   0.000   0.061  -0.067   0.000   0.000   0.002   0.003   0.004
 -0.007   0.198   0.000   0.084  -0.183   0.000  -0.052   0.143   0.000   0.000  -0.008  -0.011  -0.011
  0.000   0.000   3.726   0.000   0.000  -1.628   0.000   0.000  -0.059   0.056   0.000   0.000   0.000
 -0.060   0.084   0.000   2.747  -0.383   0.000  -0.812   0.327   0.000   0.000   0.018  -0.014  -0.040
  0.066  -0.183   0.000  -0.383   2.783   0.000   0.327  -0.839   0.000   0.000   0.033  -0.018  -0.011
  0.000   0.000  -1.628   0.000   0.000   1.545   0.000   0.000   0.047  -0.043   0.000   0.000   0.000
  0.061  -0.052   0.000  -0.812   0.327   0.000   0.885  -0.273   0.000   0.000  -0.008   0.008   0.034
 -0.067   0.143   0.000   0.327  -0.839   0.000  -0.273   0.904   0.000   0.000  -0.025   0.020   0.003
  0.000   0.000  -0.059   0.000   0.000   0.047   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.056   0.000   0.000  -0.043   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000   0.018   0.033   0.000  -0.008  -0.025   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.011   0.000  -0.014  -0.018   0.000   0.008   0.020   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.040  -0.011   0.000   0.034   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196549
  Edisp (eV):   -8.19949

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89055.32909 88024.54343-99636.54818    -0.00000     0.00000   311.28978
  Hartree 98179.79248 97806.59978-86218.58614     0.00000    -0.00000   225.70268
  E(xc)   -2501.48257 -2504.98787 -2506.36077     0.00000    -0.00000     0.35864
  Local  ************************178126.21787     0.00000     0.00000  -513.06313
  n-local  -661.05807  -679.49165  -683.21546     0.00000     0.00000    -2.61226
  augment   149.91123   159.01766   162.30567    -0.00000    -0.00000    -1.74165
  Kinetic 10103.01295 10282.19377 10289.02780    -0.00001     0.00000   -16.07538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.42078    -8.75616    -6.85387     0.00000     0.00000     0.14683
  -------------------------------------------------------------------------------------
  Total     -11.11233    -0.92108    -5.36515     0.00000     0.00000     4.00551
  in kB      -4.83212    -0.40053    -2.33300     0.00000     0.00000     1.74177
  external pressure =       -2.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.191E+03 -.283E-13 0.734E+03   -.190E+03 -.576E-12 -.735E+03   -.170E+01 0.000E+00 0.141E+01   0.311E+00 -.366E-12 -.827E+00
   -.143E+03 0.255E-11 -.291E+02   0.144E+03 -.104E-11 0.276E+02   -.108E+01 0.000E+00 0.241E+01   0.609E-01 -.218E-12 -.101E+01
   0.303E+02 -.505E+02 0.114E+03   -.306E+02 0.497E+02 -.118E+03   0.225E+00 0.702E+00 0.426E+01   0.577E-01 0.190E-01 -.703E+00
   0.303E+02 0.505E+02 0.114E+03   -.306E+02 -.497E+02 -.118E+03   0.225E+00 -.702E+00 0.426E+01   0.577E-01 -.190E-01 -.703E+00
   -.118E+03 -.113E-11 0.576E+02   0.117E+03 -.461E-11 -.592E+02   0.124E+01 0.000E+00 0.219E+01   -.382E-01 0.553E-12 -.587E+00
   0.160E+03 -.326E-12 0.117E+04   -.156E+03 0.225E-12 -.117E+04   -.370E+01 0.000E+00 -.161E+01   0.558E-01 0.837E-13 0.212E-02
   -.126E+03 -.117E+03 0.985E+03   0.126E+03 0.116E+03 -.985E+03   0.284E+00 0.101E+01 0.195E+00   -.358E+00 0.366E-01 -.520E+00
   -.126E+03 0.117E+03 0.985E+03   0.126E+03 -.116E+03 -.985E+03   0.284E+00 -.101E+01 0.195E+00   -.358E+00 -.366E-01 -.520E+00
   0.941E+01 -.191E+02 0.960E+02   -.961E+01 0.189E+02 -.975E+02   0.227E+00 0.174E+00 0.155E+01   -.105E-01 -.373E-01 -.224E+00
   0.941E+01 0.191E+02 0.960E+02   -.961E+01 -.189E+02 -.975E+02   0.227E+00 -.174E+00 0.155E+01   -.105E-01 0.373E-01 -.224E+00
   0.118E+02 0.218E+01 -.193E+03   -.124E+02 -.208E+01 0.193E+03   0.515E+00 -.243E+00 0.444E-01   -.240E-01 0.117E+00 -.142E+00
   0.118E+02 -.218E+01 -.193E+03   -.124E+02 0.208E+01 0.193E+03   0.515E+00 0.243E+00 0.444E-01   -.240E-01 -.117E+00 -.142E+00
   -.734E+01 0.293E-12 -.218E+03   0.747E+01 -.298E-13 0.218E+03   -.685E-01 0.000E+00 0.846E+00   0.167E-03 0.996E-14 -.640E-01
   0.100E+02 0.624E-12 -.263E+03   -.997E+01 -.187E-12 0.260E+03   -.130E+00 0.000E+00 0.321E+01   0.310E-01 -.131E-15 -.220E+00
   0.110E+02 -.154E+02 -.146E+03   -.104E+02 0.156E+02 0.146E+03   -.889E+00 -.144E+00 0.185E+00   0.159E-01 0.676E-01 -.122E+00
   0.110E+02 0.154E+02 -.146E+03   -.104E+02 -.156E+02 0.146E+03   -.889E+00 0.144E+00 0.185E+00   0.159E-01 -.676E-01 -.122E+00
   -.141E+02 0.327E+02 -.307E+03   0.168E+02 -.325E+02 0.301E+03   -.269E+01 -.734E+00 0.626E+01   -.153E-01 0.132E+00 -.379E+00
   -.141E+02 -.327E+02 -.307E+03   0.168E+02 0.325E+02 0.301E+03   -.269E+01 0.734E+00 0.626E+01   -.153E-01 -.132E+00 -.379E+00
   -.744E+00 0.259E+02 -.364E+03   0.181E+00 -.235E+02 0.364E+03   0.322E+00 -.259E+01 0.103E+01   0.543E-01 0.316E+00 -.642E+00
   -.744E+00 -.259E+02 -.364E+03   0.181E+00 0.235E+02 0.364E+03   0.322E+00 0.259E+01 0.103E+01   0.543E-01 -.316E+00 -.642E+00
   0.414E+02 0.205E+02 0.731E+03   -.422E+02 -.190E+02 -.734E+03   0.112E+01 -.215E+01 0.410E+01   -.687E-01 0.911E-01 -.537E+00
   0.414E+02 -.205E+02 0.731E+03   -.422E+02 0.190E+02 -.734E+03   0.112E+01 0.215E+01 0.410E+01   -.687E-01 -.911E-01 -.537E+00
   -.354E+02 0.493E+02 0.656E+03   0.364E+02 -.484E+02 -.660E+03   -.736E+00 -.941E+00 0.530E+01   0.420E-01 0.111E+00 -.257E+00
   -.354E+02 -.493E+02 0.656E+03   0.364E+02 0.484E+02 -.660E+03   -.736E+00 0.941E+00 0.530E+01   0.420E-01 -.111E+00 -.257E+00
   0.145E+03 0.969E-12 -.575E+02   -.145E+03 -.159E-11 0.578E+02   0.623E+00 0.000E+00 0.511E+00   -.720E-01 -.190E-12 -.841E+00
   0.544E+02 0.752E-12 -.804E+03   -.547E+02 -.673E-12 0.805E+03   0.476E+00 0.000E+00 -.457E+00   -.175E+00 0.167E-12 -.305E+00
   0.729E+02 -.897E+02 -.280E+03   -.733E+02 0.905E+02 0.279E+03   0.144E+00 -.110E+01 0.886E+00   0.844E-02 0.103E+00 -.421E+00
   0.729E+02 0.897E+02 -.280E+03   -.733E+02 -.905E+02 0.279E+03   0.144E+00 0.110E+01 0.886E+00   0.844E-02 -.103E+00 -.421E+00
   0.527E+02 0.151E-11 0.186E+03   -.527E+02 -.987E-12 -.191E+03   -.174E+00 0.000E+00 0.559E+01   -.804E-02 0.593E-12 -.457E+00
   0.550E+02 0.402E-11 0.677E+03   -.559E+02 0.183E-12 -.678E+03   0.109E+01 0.000E+00 0.131E+01   -.126E-01 0.473E-12 -.306E+00
   -.350E+02 -.744E+02 0.270E+03   0.344E+02 0.743E+02 -.269E+03   0.453E+00 0.158E+00 0.688E+00   0.809E-01 -.179E-01 -.653E+00
   -.350E+02 0.744E+02 0.270E+03   0.344E+02 -.743E+02 -.269E+03   0.453E+00 -.158E+00 0.688E+00   0.809E-01 0.179E-01 -.653E+00
   0.187E+02 -.122E+03 -.855E+03   -.179E+02 0.143E+03 0.893E+03   -.737E+00 -.221E+02 -.377E+02   0.658E-01 0.473E+00 -.447E+00
   0.187E+02 0.122E+03 -.855E+03   -.179E+02 -.143E+03 0.893E+03   -.737E+00 0.221E+02 -.377E+02   0.658E-01 -.473E+00 -.447E+00
   -.538E+02 0.283E+03 -.544E+03   0.584E+02 -.318E+03 0.560E+03   -.455E+01 0.347E+02 -.159E+02   -.582E-01 0.226E+00 -.415E+00
   -.538E+02 -.283E+03 -.544E+03   0.584E+02 0.318E+03 0.560E+03   -.455E+01 -.347E+02 -.159E+02   -.582E-01 -.226E+00 -.415E+00
   0.206E+03 0.547E+02 -.167E+03   -.243E+03 -.594E+02 0.150E+03   0.369E+02 0.469E+01 0.177E+02   -.982E-02 0.133E+00 -.398E+00
   0.206E+03 -.547E+02 -.167E+03   -.243E+03 0.594E+02 0.150E+03   0.369E+02 -.469E+01 0.177E+02   -.982E-02 -.133E+00 -.398E+00
   -.416E+02 -.139E+03 -.642E+03   0.455E+02 0.162E+03 0.666E+03   -.392E+01 -.226E+02 -.240E+02   -.165E-01 0.102E+00 -.277E+00
   -.416E+02 0.139E+03 -.642E+03   0.455E+02 -.162E+03 0.666E+03   -.392E+01 0.226E+02 -.240E+02   -.165E-01 -.102E+00 -.277E+00
   -.128E+03 0.218E+03 -.512E+03   0.145E+03 -.253E+03 0.518E+03   -.172E+02 0.346E+02 -.502E+01   0.199E+00 0.287E+00 -.904E+00
   -.128E+03 -.218E+03 -.512E+03   0.145E+03 0.253E+03 0.518E+03   -.172E+02 -.346E+02 -.502E+01   0.199E+00 -.287E+00 -.904E+00
   0.252E+03 0.156E+02 -.157E+03   -.292E+03 -.203E+02 0.132E+03   0.402E+02 0.453E+01 0.257E+02   -.453E-01 0.239E+00 -.656E+00
   0.252E+03 -.156E+02 -.157E+03   -.292E+03 0.203E+02 0.132E+03   0.402E+02 -.453E+01 0.257E+02   -.453E-01 -.239E+00 -.656E+00
   -.178E+03 -.559E+02 0.737E+02   0.207E+03 0.656E+02 -.116E+03   -.293E+02 -.963E+01 0.427E+02   -.145E-01 0.767E-01 -.418E+00
   -.178E+03 0.559E+02 0.737E+02   0.207E+03 -.656E+02 -.116E+03   -.293E+02 0.963E+01 0.427E+02   -.145E-01 -.767E-01 -.418E+00
   -.184E+03 -.454E+02 -.418E+02   0.216E+03 0.579E+02 0.752E+01   -.317E+02 -.126E+02 0.348E+02   0.612E-01 0.203E+00 -.552E+00
   -.184E+03 0.454E+02 -.418E+02   0.216E+03 -.579E+02 0.752E+01   -.317E+02 0.126E+02 0.348E+02   0.612E-01 -.203E+00 -.552E+00
   0.823E+02 -.772E-12 -.549E+03   -.583E+02 -.949E-12 0.559E+03   -.237E+02 0.000E+00 -.909E+01   -.399E+00 0.575E-13 -.114E+01
   0.264E+02 0.501E+02 0.395E+01   -.989E+01 -.157E+02 0.122E+02   -.164E+02 -.345E+02 -.155E+02   0.145E-01 0.160E-01 -.617E+00
   0.264E+02 -.501E+02 0.395E+01   -.989E+01 0.157E+02 0.122E+02   -.164E+02 0.345E+02 -.155E+02   0.145E-01 -.160E-01 -.617E+00
   -.860E+02 -.313E+02 -.742E+03   0.912E+02 0.118E+02 0.772E+03   -.502E+01 0.194E+02 -.300E+02   -.329E-01 0.194E+00 -.231E+00
   -.860E+02 0.313E+02 -.742E+03   0.912E+02 -.118E+02 0.772E+03   -.502E+01 -.194E+02 -.300E+02   -.329E-01 -.194E+00 -.231E+00
   -.555E+02 0.100E+03 -.694E+03   0.408E+02 -.694E+02 0.710E+03   0.145E+02 -.315E+02 -.164E+02   0.111E+00 0.360E+00 -.361E+00
   -.555E+02 -.100E+03 -.694E+03   0.408E+02 0.694E+02 0.710E+03   0.145E+02 0.315E+02 -.164E+02   0.111E+00 -.360E+00 -.361E+00
   -.228E+02 0.197E+02 0.152E+03   0.169E+02 -.143E+02 -.192E+03   0.596E+01 -.557E+01 0.409E+02   -.732E-01 0.201E-01 -.625E+00
   -.228E+02 -.197E+02 0.152E+03   0.169E+02 0.143E+02 -.192E+03   0.596E+01 0.557E+01 0.409E+02   -.732E-01 -.201E-01 -.625E+00
   -.472E+02 0.242E-11 0.462E+03   0.401E+02 -.459E-12 -.505E+03   0.740E+01 0.000E+00 0.436E+02   -.121E+00 0.124E-12 -.525E+00
   -.136E+03 -.219E+03 0.894E+03   0.153E+03 0.259E+03 -.918E+03   -.165E+02 -.397E+02 0.242E+02   0.502E-01 0.563E-01 -.496E-01
   -.136E+03 0.219E+03 0.894E+03   0.153E+03 -.259E+03 -.918E+03   -.165E+02 0.397E+02 0.242E+02   0.502E-01 -.563E-01 -.496E-01
   -.491E+01 0.318E+03 0.728E+03   0.119E+02 -.359E+03 -.732E+03   -.707E+01 0.408E+02 0.377E+01   -.629E-01 0.441E+00 -.247E+00
   -.491E+01 -.318E+03 0.728E+03   0.119E+02 0.359E+03 -.732E+03   -.707E+01 -.408E+02 0.377E+01   -.629E-01 -.441E+00 -.247E+00
   -.175E+03 -.109E+03 0.999E+03   0.207E+03 0.128E+03 -.103E+04   -.313E+02 -.194E+02 0.324E+02   -.354E+00 0.163E-01 0.174E+00
   -.175E+03 0.109E+03 0.999E+03   0.207E+03 -.128E+03 -.103E+04   -.313E+02 0.194E+02 0.324E+02   -.354E+00 -.163E-01 0.174E+00
   0.312E+03 -.163E+02 0.866E+03   -.359E+03 0.224E+02 -.884E+03   0.459E+02 -.601E+01 0.175E+02   0.412E+00 0.379E-01 -.318E-02
   0.312E+03 0.163E+02 0.866E+03   -.359E+03 -.224E+02 -.884E+03   0.459E+02 0.601E+01 0.175E+02   0.412E+00 -.379E-01 -.318E-02
   0.632E+02 0.173E+03 0.912E+03   -.821E+02 -.204E+03 -.943E+03   0.186E+02 0.299E+02 0.304E+02   0.114E-01 0.133E+00 0.118E-01
   0.632E+02 -.173E+03 0.912E+03   -.821E+02 0.204E+03 -.943E+03   0.186E+02 -.299E+02 0.304E+02   0.114E-01 -.133E+00 0.118E-01
   -.195E+03 0.214E+03 0.498E+03   0.225E+03 -.238E+03 -.483E+03   -.297E+02 0.238E+02 -.150E+02   -.444E-02 0.114E+00 -.294E+00
   -.195E+03 -.214E+03 0.498E+03   0.225E+03 0.238E+03 -.483E+03   -.297E+02 -.238E+02 -.150E+02   -.444E-02 -.114E+00 -.294E+00
   0.189E+01 -.140E+03 0.261E+03   0.386E+01 0.159E+03 -.228E+03   -.583E+01 -.190E+02 -.325E+02   -.780E-01 -.890E-01 -.851E+00
   0.189E+01 0.140E+03 0.261E+03   0.386E+01 -.159E+03 -.228E+03   -.583E+01 0.190E+02 -.325E+02   -.780E-01 0.890E-01 -.851E+00
   0.119E+03 0.333E+01 0.289E+03   -.138E+03 0.759E+01 -.263E+03   0.187E+02 -.110E+02 -.261E+02   0.223E-01 0.664E-01 -.402E+00
   0.119E+03 -.333E+01 0.289E+03   -.138E+03 -.759E+01 -.263E+03   0.187E+02 0.110E+02 -.261E+02   0.223E-01 -.664E-01 -.402E+00
   -.897E+01 -.538E-12 -.790E+03   -.159E+02 -.334E-12 0.765E+03   0.239E+02 0.000E+00 0.246E+02   0.773E+00 -.498E-13 -.281E+00
   0.516E+02 -.212E-11 -.858E+03   -.479E+02 0.206E-12 0.830E+03   -.353E+01 0.000E+00 0.280E+02   0.224E-01 -.449E-13 -.219E-01
   -.703E+02 -.273E-11 -.835E+03   0.488E+02 0.212E-12 0.805E+03   0.214E+02 0.000E+00 0.299E+02   -.382E-02 -.202E-12 -.165E-01
   0.696E+01 0.708E+02 0.248E+03   -.135E+02 -.538E+02 -.219E+03   0.673E+01 -.171E+02 -.285E+02   -.548E-01 0.107E+00 -.452E+00
   0.696E+01 -.708E+02 0.248E+03   -.135E+02 0.538E+02 -.219E+03   0.673E+01 0.171E+02 -.285E+02   -.548E-01 -.107E+00 -.452E+00
   0.842E+02 0.301E+02 -.780E+03   -.108E+03 -.306E+02 0.756E+03   0.238E+02 0.486E+00 0.243E+02   0.355E-01 0.227E+00 -.158E+00
   0.842E+02 -.301E+02 -.780E+03   -.108E+03 0.306E+02 0.756E+03   0.238E+02 -.486E+00 0.243E+02   0.355E-01 -.227E+00 -.158E+00
   0.416E+02 -.929E+01 -.792E+03   -.405E+02 0.377E+02 0.773E+03   -.717E+00 -.287E+02 0.193E+02   -.418E+00 0.681E+00 -.348E+00
   0.416E+02 0.929E+01 -.792E+03   -.405E+02 -.377E+02 0.773E+03   -.717E+00 0.287E+02 0.193E+02   -.418E+00 -.681E+00 -.348E+00
   -.236E+02 0.215E+02 0.350E+03   0.286E+02 0.623E+01 -.329E+03   -.493E+01 -.275E+02 -.203E+02   0.287E-01 0.130E+00 -.485E+00
   -.236E+02 -.215E+02 0.350E+03   0.286E+02 -.623E+01 -.329E+03   -.493E+01 0.275E+02 -.203E+02   0.287E-01 -.130E+00 -.485E+00
   0.361E+02 0.439E-12 -.405E+03   -.324E+01 0.202E-12 0.404E+03   -.331E+02 0.000E+00 0.139E+01   0.149E-01 0.114E-12 -.278E+00
   0.339E+02 -.132E-12 0.871E+00   -.347E+02 -.203E-12 -.700E+01   0.772E+00 0.000E+00 0.624E+01   -.283E-01 -.109E-13 -.153E+00
   0.768E+02 -.112E-12 -.120E+03   -.834E+02 -.161E-12 0.123E+03   0.680E+01 0.000E+00 -.328E+01   -.882E-01 0.731E-14 -.121E+00
   0.670E+02 0.201E+02 0.294E+02   -.745E+02 -.211E+02 -.311E+02   0.730E+01 0.779E+00 0.177E+01   0.828E-02 0.307E-02 -.101E+00
   0.670E+02 -.201E+02 0.294E+02   -.745E+02 0.211E+02 -.311E+02   0.730E+01 -.779E+00 0.177E+01   0.828E-02 -.307E-02 -.101E+00
   -.140E+02 0.897E+02 0.482E+01   0.170E+02 -.974E+02 -.528E+01   -.294E+01 0.771E+01 0.639E+00   -.151E-03 0.629E-02 -.110E+00
   -.140E+02 -.897E+02 0.482E+01   0.170E+02 0.974E+02 -.528E+01   -.294E+01 -.771E+01 0.639E+00   -.151E-03 -.629E-02 -.110E+00
   -.555E+02 -.452E+02 -.641E+02   0.611E+02 0.481E+02 0.604E+02   -.566E+01 -.303E+01 0.380E+01   -.102E-02 0.247E-01 -.449E-01
   -.555E+02 0.452E+02 -.641E+02   0.611E+02 -.481E+02 0.604E+02   -.566E+01 0.303E+01 0.380E+01   -.102E-02 -.247E-01 -.449E-01
   0.252E+02 -.370E+02 -.952E+02   -.316E+02 0.401E+02 0.934E+02   0.646E+01 -.300E+01 0.188E+01   -.560E-02 0.237E-01 -.404E-01
   0.252E+02 0.370E+02 -.952E+02   -.316E+02 -.401E+02 0.934E+02   0.646E+01 0.300E+01 0.188E+01   -.560E-02 -.237E-01 -.404E-01
   -.702E+02 0.375E+02 -.783E+02   0.780E+02 -.380E+02 0.758E+02   -.769E+01 0.450E+00 0.258E+01   0.448E-02 0.458E-01 -.638E-01
   -.702E+02 -.375E+02 -.783E+02   0.780E+02 0.380E+02 0.758E+02   -.769E+01 -.450E+00 0.258E+01   0.448E-02 -.458E-01 -.638E-01
   0.104E+02 0.855E+02 -.105E+03   -.138E+02 -.929E+02 0.105E+03   0.363E+01 0.743E+01 0.332E+00   0.277E-01 0.523E-01 -.737E-01
   0.104E+02 -.855E+02 -.105E+03   -.138E+02 0.929E+02 0.105E+03   0.363E+01 -.743E+01 0.332E+00   0.277E-01 -.523E-01 -.737E-01
   0.147E+02 0.685E+02 -.233E+02   -.161E+02 -.753E+02 0.270E+02   0.146E+01 0.689E+01 -.373E+01   -.976E-02 0.824E-02 -.107E+00
   0.147E+02 -.685E+02 -.233E+02   -.161E+02 0.753E+02 0.270E+02   0.146E+01 -.689E+01 -.373E+01   -.976E-02 -.824E-02 -.107E+00
   -.373E+02 -.498E+02 -.405E+02   0.410E+02 0.550E+02 0.459E+02   -.375E+01 -.522E+01 -.538E+01   -.674E-02 0.711E-02 -.932E-01
   -.373E+02 0.498E+02 -.405E+02   0.410E+02 -.550E+02 0.459E+02   -.375E+01 0.522E+01 -.538E+01   -.674E-02 -.711E-02 -.932E-01
   0.534E+02 -.229E-12 -.130E+01   -.595E+02 -.102E-12 0.682E+01   0.616E+01 0.000E+00 -.546E+01   -.167E-01 -.953E-14 -.101E+00
   -.762E+02 0.234E-12 0.319E+02   0.835E+02 -.758E-13 -.284E+02   -.739E+01 0.000E+00 -.342E+01   -.443E-02 0.212E-13 -.855E-01
   0.720E+01 0.393E-12 -.215E+03   -.825E+01 -.384E-13 0.224E+03   0.911E+00 0.000E+00 -.829E+01   0.944E-01 0.147E-13 0.104E+00
   -.803E+02 -.174E-12 -.112E+03   0.880E+02 -.629E-13 0.110E+03   -.755E+01 0.000E+00 0.156E+01   0.969E-01 0.372E-14 -.410E-01
   0.758E+02 -.186E-12 -.145E+03   -.811E+02 0.523E-13 0.151E+03   0.536E+01 0.000E+00 -.607E+01   0.288E-02 0.440E-14 -.369E-01
   0.156E+02 0.351E-12 -.221E+03   -.187E+02 0.351E-13 0.230E+03   0.315E+01 0.000E+00 -.833E+01   -.373E-03 -.468E-13 0.513E-02
   0.286E+02 -.938E-13 -.223E+03   -.306E+02 0.315E-13 0.231E+03   0.203E+01 0.000E+00 -.819E+01   0.343E-02 -.128E-13 0.477E-02
   -.972E+02 -.690E-13 -.137E+03   0.106E+03 0.311E-13 0.137E+03   -.871E+01 0.000E+00 0.557E+00   -.373E-02 -.269E-13 -.734E-02
   -.320E+02 0.900E+01 0.795E+02   0.371E+02 -.796E+01 -.819E+02   -.511E+01 -.117E+01 0.253E+01   -.101E-01 0.183E-01 -.710E-01
   -.320E+02 -.900E+01 0.795E+02   0.371E+02 0.796E+01 -.819E+02   -.511E+01 0.117E+01 0.253E+01   -.101E-01 -.183E-01 -.710E-01
   0.233E+02 0.652E+02 0.104E+03   -.264E+02 -.715E+02 -.108E+03   0.306E+01 0.614E+01 0.378E+01   -.632E-02 0.229E-01 -.623E-01
   0.233E+02 -.652E+02 0.104E+03   -.264E+02 0.715E+02 -.108E+03   0.306E+01 -.614E+01 0.378E+01   -.632E-02 -.229E-01 -.623E-01
   -.308E+02 0.614E+02 -.193E+03   0.344E+02 -.677E+02 0.198E+03   -.349E+01 0.626E+01 -.457E+01   0.101E-01 0.443E-01 -.144E-01
   -.308E+02 -.614E+02 -.193E+03   0.344E+02 0.677E+02 0.198E+03   -.349E+01 -.626E+01 -.457E+01   0.101E-01 -.443E-01 -.144E-01
   0.141E+01 -.383E+02 -.160E+03   -.807E-01 0.447E+02 0.162E+03   -.140E+01 -.639E+01 -.241E+01   0.421E-02 0.220E-01 -.173E-01
   0.141E+01 0.383E+02 -.160E+03   -.807E-01 -.447E+02 0.162E+03   -.140E+01 0.639E+01 -.241E+01   0.421E-02 -.220E-01 -.173E-01
   0.631E+02 0.516E+02 -.120E+03   -.693E+02 -.575E+02 0.120E+03   0.591E+01 0.550E+01 0.749E+00   -.805E-01 0.615E-01 -.517E-01
   0.631E+02 -.516E+02 -.120E+03   -.693E+02 0.575E+02 0.120E+03   0.591E+01 -.550E+01 0.749E+00   -.805E-01 -.615E-01 -.517E-01
   -.445E+02 0.224E+02 -.205E+03   0.497E+02 -.248E+02 0.212E+03   -.498E+01 0.217E+01 -.653E+01   -.395E-01 0.112E+00 0.256E-01
   -.445E+02 -.224E+02 -.205E+03   0.497E+02 0.248E+02 0.212E+03   -.498E+01 -.217E+01 -.653E+01   -.395E-01 -.112E+00 0.256E-01
   -.242E+02 0.791E+02 0.766E+02   0.274E+02 -.871E+02 -.776E+02   -.300E+01 0.757E+01 0.907E+00   -.113E-02 0.239E-01 -.636E-01
   -.242E+02 -.791E+02 0.766E+02   0.274E+02 0.871E+02 -.776E+02   -.300E+01 -.757E+01 0.907E+00   -.113E-02 -.239E-01 -.636E-01
   0.247E+02 0.291E+01 0.121E+03   -.298E+02 -.317E+01 -.125E+03   0.512E+01 0.208E+00 0.406E+01   0.458E-02 0.241E-01 -.650E-01
   0.247E+02 -.291E+01 0.121E+03   -.298E+02 0.317E+01 -.125E+03   0.512E+01 -.208E+00 0.406E+01   0.458E-02 -.241E-01 -.650E-01
   0.327E+01 0.386E-12 -.452E+02   -.291E+01 -.343E-12 0.503E+02   -.295E+00 0.000E+00 -.513E+01   0.369E-03 0.746E-13 -.609E-01
   0.516E+02 0.103E-12 0.162E+02   -.566E+02 0.445E-13 -.231E+02   0.486E+01 0.000E+00 0.665E+01   0.364E-02 0.118E-13 -.531E-01
 -----------------------------------------------------------------------------------------------
   0.472E+01 -.202E-10 -.207E+03   0.131E-11 -.810E-13 0.289E-11   -.414E+01 0.000E+00 0.244E+03   -.556E+00 0.694E-13 -.365E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39748      8.02780      1.64271         0.036873      0.000000     -0.128033
      4.29305      8.02780      5.43571         0.040590      0.000000     -0.027859
      5.38047     13.02914      4.19769         0.027704      0.009765      0.123899
      5.38047      3.02646      4.19769         0.027704     -0.009765      0.123899
      1.16489      0.00000      4.78453        -0.061296      0.000000      0.045762
      2.20880      0.00000     -0.12585        -0.056621      0.000000     -0.087641
      3.00076      5.61712      1.10556        -0.009048     -0.029391      0.007289
      3.00076     10.43848      1.10556        -0.009048      0.029391      0.007289
      9.51259     11.90813      2.81899         0.028586     -0.009734     -0.106873
      9.51259      4.14747      2.81899         0.028586      0.009734     -0.106873
      1.25131     11.89596      8.49996        -0.099137     -0.044824      0.027671
      1.25131      4.15964      8.49996        -0.099137      0.044824      0.027671
      7.64616      0.00000      9.12576         0.065446      0.000000      0.064009
      3.18014      8.02780      9.05292        -0.077272      0.000000      0.071180
      5.36373     12.78242      7.95815        -0.161861      0.191240     -0.016473
      5.36373      3.27318      7.95815        -0.161861     -0.191240     -0.016473
      8.45392     13.36150      7.27817        -0.102100     -0.306701     -0.075190
      8.45392      2.69410      7.27817        -0.102100      0.306701     -0.075190
      3.49178     10.81546      7.55588        -0.193921      0.003117      0.056930
      3.49178      5.24014      7.55588        -0.193921     -0.003117      0.056930
      9.37493      5.56284      0.53569         0.223634     -0.567554      0.059242
      9.37493     10.49276      0.53569         0.223634      0.567554      0.059242
      4.58383      2.73921      1.08074         0.243774      0.022652      0.319498
      4.58383     13.31639      1.08074         0.243774     -0.022652      0.319498
      1.06099      8.02780      5.41174         0.033290      0.000000     -0.033685
      8.21727      8.02780      9.90188         0.025218      0.000000     -0.010910
      3.74942     14.39167      7.06753        -0.209075     -0.279369     -0.063748
      3.74942      1.66393      7.06753        -0.209075      0.279369     -0.063748
      6.98691      0.00000      4.69201        -0.109111      0.000000      0.077663
     -0.17696      0.00000      2.02781         0.151801      0.000000      0.122054
      5.52834      6.05131      3.60966         0.014234      0.077167     -0.004709
      5.52834     10.00429      3.60966         0.014234     -0.077167     -0.004709
      3.38987     11.64715      8.81760         0.099695     -0.016968      0.041112
      3.38987      4.40845      8.81760         0.099695      0.016968      0.041112
      8.91936     12.09652      7.98949         0.039623      0.221262     -0.018994
      8.91936      3.95908      7.98949         0.039623     -0.221262     -0.018994
      7.02155     13.17279      6.93717        -0.057768      0.207888     -0.025268
      7.02155      2.88281      6.93717        -0.057768     -0.207888     -0.025268
      8.55051     14.47165      8.33469         0.021643     -0.026296     -0.086648
      8.55051      1.58395      8.33469         0.021643      0.026296     -0.086648
      3.91646      9.43050      7.93470         0.085122      0.040221     -0.093190
      3.91646      6.62510      7.93470         0.085122     -0.040221     -0.093190
      2.12548     10.83371      6.97023         0.139841     -0.022639     -0.022599
      2.12548      5.22189      6.97023         0.139841      0.022639     -0.022599
      9.29192     13.67700      6.14383         0.012527      0.135143      0.202332
      9.29192      2.37860      6.14383         0.012527     -0.135143      0.202332
      4.53429     11.37267      6.68081        -0.032308      0.004821     -0.023540
      4.53429      4.68293      6.68081        -0.032308     -0.004821     -0.023540
      1.32199      8.02780      8.38316        -0.066807      0.000000      0.055496
      8.36367     10.91772      4.33695         0.103119      0.021170      0.098206
      8.36367      5.13788      4.33695         0.103119     -0.021170      0.098206
      1.44236     13.83837      9.08078         0.154301      0.055540     -0.064346
      1.44236      2.21723      9.08078         0.154301     -0.055540     -0.064346
      6.35471     11.16395      8.99414         0.012076     -0.165627     -0.018640
      6.35471      4.89165      8.99414         0.012076      0.165627     -0.018640
      1.59162     11.01857      3.96816        -0.022128     -0.165726      0.122661
      1.59162      5.03703      3.96816        -0.022128      0.165726      0.122661
      2.88295      8.02780      2.44363         0.177549      0.000000      0.009267
      4.99168      3.97329      0.40395        -0.050304      0.101566     -0.018092
      4.99168     12.08231      0.40395        -0.050304     -0.101566     -0.018092
      0.04996      4.06737      0.75450        -0.113441      0.361312      0.025559
      0.04996     11.98823      0.75450        -0.113441     -0.361312      0.025559
      0.78154      6.12497     -0.36817         0.133076      0.093280      0.010834
      0.78154      9.93063     -0.36817         0.133076     -0.093280      0.010834
      8.00282      5.81326      0.08649        -0.120365      0.083491      0.018676
      8.00282     10.24234      0.08649        -0.120365     -0.083491      0.018676
      3.92931      1.78972      0.18637        -0.290228     -0.269837     -0.245516
      3.92931     14.26588      0.18637        -0.290228      0.269837     -0.245516
      5.75958      2.08563      1.76576        -0.178481      0.132709     -0.061461
      5.75958     13.96997      1.76576        -0.178481     -0.132709     -0.061461
      9.55824      6.10179      1.97568        -0.115940      0.113679     -0.045896
      9.55824      9.95381      1.97568        -0.115940     -0.113679     -0.045896
      3.60700      3.10985      2.22344        -0.090238      0.028313      0.107952
      3.60700     12.94575      2.22344        -0.090238     -0.028313      0.107952
      4.77528      8.02780     10.44648        -0.132636      0.000000     -0.164416
      6.16742      0.00000     10.60180         0.277287      0.000000     -0.511446
     -0.57366      0.00000     10.59987        -0.075785      0.000000     -0.372085
      1.27747      2.54941      3.09817         0.085425      0.001258      0.019537
      1.27747     13.50619      3.09817         0.085425     -0.001258      0.019537
      5.55568     13.54461      9.81692         0.001097      0.309104      0.030294
      5.55568      2.51099      9.81692         0.001097     -0.309104      0.030294
      0.77118     10.58235      9.98695         0.013620      0.388137     -0.192089
      0.77118      5.47325      9.98695         0.013620     -0.388137     -0.192089
      7.93947      2.74952      2.83792         0.081218      0.366043      0.161457
      7.93947     13.30608      2.83792         0.081218     -0.366043      0.161457
      5.95936      0.00000      8.12126        -0.159137      0.000000      0.178496
      1.18639      8.02780      7.36138         0.025404      0.000000     -0.028544
      0.42547      8.02780      8.81207         0.060169      0.000000     -0.097159
      7.40517     10.80158      4.09678        -0.157941     -0.115842     -0.072190
      7.40517      5.25402      4.09678        -0.157941      0.115842     -0.072190
      8.69579     10.00226      4.25797         0.098643      0.008158      0.059916
      8.69579      6.05334      4.25797         0.098643     -0.008158      0.059916
      2.18433     14.25396      8.55344        -0.074723     -0.160575     -0.018957
      2.18433      1.80164      8.55344        -0.074723      0.160575     -0.018957
      0.57589     14.25318      8.80193         0.003472      0.134941      0.035510
      0.57589      1.80242      8.80193         0.003472     -0.134941      0.035510
      7.28227     11.08369      8.67476         0.038675      0.044775     -0.062690
      7.28227      4.97191      8.67476         0.038675     -0.044775     -0.062690
      5.94358     10.27823      8.94426         0.156801      0.104150     -0.060688
      5.94358      5.77737      8.94426         0.156801     -0.104150     -0.060688
      1.41814     10.17654      4.45214         0.043210      0.114359     -0.116367
      1.41814      5.87906      4.45214         0.043210     -0.114359     -0.116367
      2.02405     11.60758      4.61066        -0.079433     -0.044323     -0.045227
      2.02405      4.44802      4.61066        -0.079433      0.044323     -0.045227
      2.18121      8.02780      3.12369        -0.001292      0.000000     -0.056318
      3.75058      8.02780      2.89564        -0.097082      0.000000     -0.100527
      4.68323      8.02780     11.41645        -0.070341      0.000000      0.123484
      5.75116      8.02780     10.25837         0.139188      0.000000     -0.071165
      5.30082      0.00000      8.85310         0.056621      0.000000     -0.141778
     -0.88459      0.00000     11.50612        -0.024080      0.000000      0.630885
      5.94677      0.00000     11.53983         0.113512      0.000000      0.221156
      0.39006      0.00000     10.56336         0.364740      0.000000      0.130072
      2.19153      2.74695      2.63537        -0.004075     -0.076180      0.072209
      2.19153     13.30865      2.63537        -0.004075      0.076180      0.072209
      0.90355      1.77458      2.61803        -0.110648     -0.108794     -0.203087
      0.90355     14.28102      2.61803        -0.110648      0.108794     -0.203087
      5.96768     12.85095     10.35535         0.090009      0.007511      0.191536
      5.96768      3.20465     10.35535         0.090009     -0.007511      0.191536
      5.78167     14.46065     10.17726        -0.050415      0.018012      0.092841
      5.78167      1.59495     10.17726        -0.050415     -0.018012      0.092841
      0.06545      9.90391      9.90804        -0.334431     -0.299831      0.042885
      0.06545      6.15169      9.90804        -0.334431      0.299831      0.042885
      1.33319     10.31708     10.72972         0.205103     -0.095836      0.238370
      1.33319      5.73852     10.72972         0.205103      0.095836      0.238370
      8.29673      1.84790      2.72776         0.199747     -0.317891     -0.087708
      8.29673     14.20770      2.72776         0.199747      0.317891     -0.087708
      7.13013      2.70277      2.21337        -0.025171     -0.007127     -0.094182
      7.13013     13.35283      2.21337        -0.025171      0.007127     -0.094182
      7.05296      0.00000      5.97580         0.073504      0.000000     -0.084949
      5.38497      0.00000      7.32818        -0.055324      0.000000     -0.257104
 -----------------------------------------------------------------------------------
    total drift:                                0.027762     -0.000000     -0.039650


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.0921736479 eV

  energy  without entropy=     -670.0485083940  energy(sigma->0) =     -670.07034102
 
 d Force = 0.5310497E-01[-0.416E-02, 0.110E+00]  d Energy = 0.5486458E-01-0.176E-02
 d Force = 0.3623936E+02[ 0.363E+02, 0.361E+02]  d Ewald  = 0.3623759E+02 0.177E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2847016E-01  (-0.4199307E+00)
 number of electron     559.9999912 magnetization 
 augmentation part       34.6450005 magnetization 

  free energy =  -0.661920451370E+03  energy without entropy=  -0.661879703092E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1614394E-01  (-0.1194302E-01)
 number of electron     559.9999912 magnetization 
 augmentation part       34.7157689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3793
  0.3793

  free energy =  -0.661936595314E+03  energy without entropy=  -0.661913217300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1357516E-02  (-0.1103764E-01)
 number of electron     559.9999911 magnetization 
 augmentation part       34.5822028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4956
  0.8683  0.1229

  free energy =  -0.661937952829E+03  energy without entropy=  -0.661891672043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7511427E-02  (-0.9034958E-02)
 number of electron     559.9999912 magnetization 
 augmentation part       34.6531025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4338
  0.8861  0.3006  0.1148

  free energy =  -0.661930441402E+03  energy without entropy=  -0.661891676860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.6975151E-03  (-0.2218905E-02)
 number of electron     559.9999912 magnetization 
 augmentation part       34.6711018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7421
  1.6998  0.9816  0.1189  0.1680

  free energy =  -0.661929743887E+03  energy without entropy=  -0.661894396184E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.2399006E-03  (-0.1026156E-03)
 number of electron     559.9999912 magnetization 
 augmentation part       34.6711018 magnetization 

  free energy =  -0.661929503987E+03  energy without entropy=  -0.661889159058E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4465       2 -39.1612       3 -38.3629       4 -38.3629       5 -39.6882
       6 -37.7394       7 -37.1673       8 -37.1673       9 -41.6684      10 -41.6684
      11 -44.6731      12 -44.6731      13 -44.5014      14 -45.1202      15 -44.3031
      16 -44.3031      17 -99.6860      18 -99.6860      19-100.1473      20-100.1473
      21 -95.9135      22 -95.9135      23 -95.9948      24 -95.9948      25 -97.0083
      26 -98.1554      27 -97.9458      28 -97.9458      29 -99.1576      30 -96.3095
      31 -95.8982      32 -95.8982      33 -79.6765      34 -79.6765      35 -79.3780
      36 -79.3780      37 -79.4422      38 -79.4422      39 -79.5716      40 -79.5716
      41 -80.0401      42 -80.0401      43 -79.6694      44 -79.6694      45 -78.8169
      46 -78.8169      47 -79.6378      48 -79.6378      49 -79.9096      50 -78.1008
      51 -78.1008      52 -80.2655      53 -80.2655      54 -80.5354      55 -80.5354
      56 -78.4371      57 -78.4371      58 -77.8423      59 -75.4055      60 -75.4055
      61 -75.6610      62 -75.6610      63 -75.5160      64 -75.5160      65 -75.5264
      66 -75.5264      67 -75.6109      68 -75.6109      69 -75.7751      70 -75.7751
      71 -75.7806      72 -75.7806      73 -75.9082      74 -75.9082      75 -81.4583
      76 -78.9784      77 -81.5645      78 -77.6070      79 -77.6070      80 -80.3178
      81 -80.3178      82 -81.1489      83 -81.1489      84 -77.3698      85 -77.3698
      86 -80.4322      87 -42.3254      88 -43.3432      89 -41.3347      90 -41.3347
      91 -42.0130      92 -42.0130      93 -43.4412      94 -43.4412      95 -43.5333
      96 -43.5333      97 -43.8983      98 -43.8983      99 -44.2997     100 -44.2997
     101 -41.9594     102 -41.9594     103 -42.3933     104 -42.3933     105 -41.7028
     106 -41.8470     107 -45.1470     108 -44.5579     109 -44.0887     110 -45.5277
     111 -43.7228     112 -45.4229     113 -40.0114     114 -40.0114     115 -41.3664
     116 -41.3664     117 -44.3053     118 -44.3053     119 -43.2500     120 -43.2500
     121 -44.3627     122 -44.3627     123 -45.0310     124 -45.0310     125 -41.2563
     126 -41.2563     127 -40.0444     128 -40.0444     129 -42.8260     130 -43.8143
 
 
 
 E-fermi :  -1.8098     XC(G=0):  -4.2249     alpha+bet : -3.1975

 Fermi energy:        -1.8097685161

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3805      2.00000
      2     -31.8952      2.00000
      3     -31.0955      2.00000
      4     -31.0955      2.00000
      5     -30.4623      2.00000
      6     -30.1580      2.00000
      7     -29.8958      2.00000
      8     -29.8945      2.00000
      9     -28.6686      2.00000
     10     -28.6611      2.00000
     11     -27.9881      2.00000
     12     -27.9832      2.00000
     13     -26.3002      2.00000
     14     -25.9573      2.00000
     15     -25.7764      2.00000
     16     -25.7703      2.00000
     17     -25.2765      2.00000
     18     -25.2135      2.00000
     19     -25.1825      2.00000
     20     -24.8783      2.00000
     21     -24.8775      2.00000
     22     -24.8660      2.00000
     23     -24.8628      2.00000
     24     -24.6542      2.00000
     25     -24.6208      2.00000
     26     -24.5343      2.00000
     27     -24.4791      2.00000
     28     -24.3692      2.00000
     29     -24.3686      2.00000
     30     -24.3027      2.00000
     31     -24.2595      2.00000
     32     -24.2589      2.00000
     33     -24.1152      2.00000
     34     -24.1132      2.00000
     35     -23.9980      2.00000
     36     -23.9948      2.00000
     37     -23.7709      2.00000
     38     -23.7473      2.00000
     39     -23.7264      2.00000
     40     -23.7159      2.00000
     41     -23.1318      2.00000
     42     -23.1302      2.00000
     43     -22.9220      2.00000
     44     -22.7889      2.00000
     45     -22.7885      2.00000
     46     -22.5390      2.00000
     47     -22.1867      2.00000
     48     -22.1812      2.00000
     49     -22.0135      2.00000
     50     -22.0119      2.00000
     51     -20.3222      2.00000
     52     -20.3201      2.00000
     53     -20.2792      2.00000
     54     -20.2753      2.00000
     55     -20.2202      2.00000
     56     -20.2200      2.00000
     57     -20.1690      2.00000
     58     -20.1675      2.00000
     59     -20.0401      2.00000
     60     -20.0394      2.00000
     61     -19.7596      2.00000
     62     -19.7548      2.00000
     63     -19.2697      2.00000
     64     -17.6636      2.00000
     65     -17.5885      2.00000
     66     -17.4808      2.00000
     67     -16.5602      2.00000
     68     -16.1246      2.00000
     69     -15.8990      2.00000
     70     -15.8150      2.00000
     71     -15.7660      2.00000
     72     -15.7013      2.00000
     73     -15.6159      2.00000
     74     -15.4523      2.00000
     75     -15.1655      2.00000
     76     -15.1578      2.00000
     77     -14.6630      2.00000
     78     -14.6533      2.00000
     79     -14.5953      2.00000
     80     -14.5900      2.00000
     81     -14.5482      2.00000
     82     -14.5452      2.00000
     83     -14.4018      2.00000
     84     -14.3326      2.00000
     85     -14.0844      2.00000
     86     -14.0764      2.00000
     87     -14.0485      2.00000
     88     -13.9733      2.00000
     89     -13.9609      2.00000
     90     -13.9348      2.00000
     91     -13.7657      2.00000
     92     -13.7092      2.00000
     93     -13.6442      2.00000
     94     -13.6005      2.00000
     95     -13.5922      2.00000
     96     -13.5861      2.00000
     97     -13.4885      2.00000
     98     -13.4805      2.00000
     99     -13.4673      2.00000
    100     -13.4189      2.00000
    101     -13.4011      2.00000
    102     -13.3321      2.00000
    103     -13.3292      2.00000
    104     -13.2485      2.00000
    105     -13.1168      2.00000
    106     -13.0986      2.00000
    107     -12.8209      2.00000
    108     -12.7977      2.00000
    109     -12.7096      2.00000
    110     -12.2865      2.00000
    111     -12.0785      2.00000
    112     -11.9679      2.00000
    113     -11.7330      2.00000
    114     -11.6877      2.00000
    115     -11.6321      2.00000
    116     -11.5431      2.00000
    117     -11.5236      2.00000
    118     -11.5052      2.00000
    119     -11.3699      2.00000
    120     -11.3506      2.00000
    121     -11.1348      2.00000
    122     -11.0827      2.00000
    123     -11.0204      2.00000
    124     -10.9101      2.00000
    125     -10.7932      2.00000
    126     -10.7530      2.00000
    127     -10.7358      2.00000
    128     -10.7227      2.00000
    129     -10.5558      2.00000
    130     -10.5126      2.00000
    131     -10.5099      2.00000
    132     -10.4929      2.00000
    133     -10.3417      2.00000
    134     -10.3360      2.00000
    135     -10.2326      2.00000
    136     -10.1840      2.00000
    137     -10.0992      2.00000
    138      -9.9769      2.00000
    139      -9.8139      2.00000
    140      -9.7959      2.00000
    141      -9.7830      2.00000
    142      -9.7282      2.00000
    143      -9.7023      2.00000
    144      -9.6717      2.00000
    145      -9.6487      2.00000
    146      -9.6300      2.00000
    147      -9.4405      2.00000
    148      -9.3691      2.00000
    149      -9.2394      2.00000
    150      -9.1251      2.00000
    151      -9.1250      2.00000
    152      -8.8132      2.00000
    153      -8.7540      2.00000
    154      -8.5789      2.00000
    155      -8.5661      2.00000
    156      -8.4664      2.00000
    157      -8.4102      2.00000
    158      -8.4025      2.00000
    159      -8.3250      2.00000
    160      -8.2876      2.00000
    161      -8.1968      2.00000
    162      -8.1758      2.00000
    163      -8.1098      2.00000
    164      -8.1023      2.00000
    165      -8.0170      2.00000
    166      -8.0021      2.00000
    167      -7.9509      2.00000
    168      -7.9485      2.00000
    169      -7.9267      2.00000
    170      -7.8807      2.00000
    171      -7.8551      2.00000
    172      -7.8376      2.00000
    173      -7.7696      2.00000
    174      -7.7096      2.00000
    175      -7.6716      2.00000
    176      -7.6674      2.00000
    177      -7.6586      2.00000
    178      -7.5633      2.00000
    179      -7.5546      2.00000
    180      -7.4835      2.00000
    181      -7.4537      2.00000
    182      -7.4345      2.00000
    183      -7.3955      2.00000
    184      -7.3342      2.00000
    185      -7.2706      2.00000
    186      -7.2658      2.00000
    187      -7.2619      2.00000
    188      -7.1892      2.00000
    189      -7.1763      2.00000
    190      -7.1740      2.00000
    191      -7.1533      2.00000
    192      -7.1114      2.00000
    193      -7.0655      2.00000
    194      -7.0467      2.00000
    195      -6.9693      2.00000
    196      -6.9562      2.00000
    197      -6.7949      2.00000
    198      -6.7755      2.00000
    199      -6.7321      2.00000
    200      -6.6869      2.00000
    201      -6.5601      2.00000
    202      -6.5484      2.00000
    203      -6.5424      2.00000
    204      -6.5186      2.00000
    205      -6.4693      2.00000
    206      -6.4000      2.00000
    207      -6.3656      2.00000
    208      -6.3239      2.00000
    209      -6.2513      2.00000
    210      -6.2396      2.00000
    211      -6.2234      2.00000
    212      -6.1660      2.00000
    213      -6.1174      2.00000
    214      -6.1141      2.00000
    215      -6.0459      2.00000
    216      -6.0052      2.00000
    217      -5.8710      2.00000
    218      -5.8282      2.00000
    219      -5.8192      2.00000
    220      -5.7535      2.00000
    221      -5.6877      2.00000
    222      -5.6737      2.00000
    223      -5.6044      2.00000
    224      -5.5761      2.00000
    225      -5.5489      2.00000
    226      -5.4993      2.00000
    227      -5.4767      2.00000
    228      -5.4651      2.00000
    229      -5.2812      2.00000
    230      -5.2697      2.00000
    231      -5.1684      2.00000
    232      -5.1489      2.00000
    233      -4.9821      2.00000
    234      -4.9193      2.00000
    235      -4.7533      2.00000
    236      -4.7466      2.00000
    237      -4.7111      2.00000
    238      -4.6613      2.00000
    239      -4.6155      2.00000
    240      -4.6116      2.00000
    241      -4.5679      2.00000
    242      -4.3550      2.00000
    243      -4.3457      2.00000
    244      -4.3434      2.00000
    245      -4.3062      2.00000
    246      -4.1583      2.00000
    247      -4.1426      2.00000
    248      -4.0884      2.00000
    249      -4.0469      2.00000
    250      -4.0442      2.00000
    251      -4.0349      2.00000
    252      -4.0230      2.00000
    253      -3.9879      2.00000
    254      -3.9318      2.00000
    255      -3.8846      2.00000
    256      -3.8818      2.00000
    257      -3.8301      2.00000
    258      -3.7890      2.00000
    259      -3.7681      2.00000
    260      -3.7639      2.00000
    261      -3.7435      2.00000
    262      -3.7103      2.00000
    263      -3.6977      2.00000
    264      -3.6260      2.00000
    265      -3.5963      2.00000
    266      -3.5840      2.00000
    267      -3.5259      2.00000
    268      -3.4217      2.00000
    269      -2.3021      2.00000
    270      -2.2687      2.00000
    271      -2.2486      2.00000
    272      -2.2184      2.00000
    273      -2.1062      2.00000
    274      -2.0848      2.00000
    275      -1.9967      2.00000
    276      -1.9841      2.00000
    277      -1.9436      1.99985
    278      -1.8943      1.98324
    279      -1.8760      1.93904
    280      -1.8365      1.55089
    281      -1.8087      0.97646
    282      -0.8534      0.00000
    283      -0.2169      0.00000
    284       0.1274      0.00000
    285       0.3215      0.00000
    286       0.5865      0.00000
    287       0.6992      0.00000
    288       0.7325      0.00000
    289       0.7699      0.00000
    290       1.1810      0.00000
    291       1.2148      0.00000
    292       1.4471      0.00000
    293       1.5185      0.00000
    294       1.5613      0.00000
    295       1.7184      0.00000
    296       1.9024      0.00000
    297       1.9297      0.00000
    298       2.0012      0.00000
    299       2.0126      0.00000
    300       2.1429      0.00000
    301       2.2425      0.00000
    302       2.3200      0.00000
    303       2.3291      0.00000
    304       2.3440      0.00000
    305       2.5030      0.00000
    306       2.5360      0.00000
    307       2.5785      0.00000
    308       2.5944      0.00000
    309       2.6399      0.00000
    310       2.6688      0.00000
    311       2.7521      0.00000
    312       2.8092      0.00000
    313       2.8447      0.00000
    314       2.8562      0.00000
    315       2.8739      0.00000
    316       3.0302      0.00000
    317       3.0625      0.00000
    318       3.0856      0.00000
    319       3.0859      0.00000
    320       3.1084      0.00000
    321       3.1219      0.00000
    322       3.1555      0.00000
    323       3.2173      0.00000
    324       3.2621      0.00000
    325       3.3354      0.00000
    326       3.3375      0.00000
    327       3.3586      0.00000
    328       3.4723      0.00000
    329       3.4932      0.00000
    330       3.4992      0.00000
    331       3.5369      0.00000
    332       3.5857      0.00000
    333       3.6023      0.00000
    334       3.6207      0.00000
    335       3.6907      0.00000
    336       3.6965      0.00000
    337       3.7169      0.00000
    338       3.7569      0.00000
    339       3.7760      0.00000
    340       3.8542      0.00000
    341       3.8629      0.00000
    342       3.8945      0.00000
    343       3.9023      0.00000
    344       3.9419      0.00000
    345       3.9736      0.00000
    346       4.0302      0.00000
    347       4.0423      0.00000
    348       4.0821      0.00000
    349       4.1057      0.00000
    350       4.1440      0.00000
    351       4.1835      0.00000
    352       4.2346      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3805      2.00000
      2     -31.8952      2.00000
      3     -31.0955      2.00000
      4     -31.0955      2.00000
      5     -30.4623      2.00000
      6     -30.1580      2.00000
      7     -29.8958      2.00000
      8     -29.8945      2.00000
      9     -28.6686      2.00000
     10     -28.6611      2.00000
     11     -27.9882      2.00000
     12     -27.9833      2.00000
     13     -26.3001      2.00000
     14     -25.9573      2.00000
     15     -25.7764      2.00000
     16     -25.7704      2.00000
     17     -25.2765      2.00000
     18     -25.2135      2.00000
     19     -25.1824      2.00000
     20     -24.8746      2.00000
     21     -24.8744      2.00000
     22     -24.8693      2.00000
     23     -24.8669      2.00000
     24     -24.6536      2.00000
     25     -24.6203      2.00000
     26     -24.5340      2.00000
     27     -24.4788      2.00000
     28     -24.3691      2.00000
     29     -24.3685      2.00000
     30     -24.3028      2.00000
     31     -24.2594      2.00000
     32     -24.2589      2.00000
     33     -24.1159      2.00000
     34     -24.1139      2.00000
     35     -23.9974      2.00000
     36     -23.9943      2.00000
     37     -23.7708      2.00000
     38     -23.7473      2.00000
     39     -23.7268      2.00000
     40     -23.7162      2.00000
     41     -23.1319      2.00000
     42     -23.1303      2.00000
     43     -22.9220      2.00000
     44     -22.7888      2.00000
     45     -22.7884      2.00000
     46     -22.5390      2.00000
     47     -22.2035      2.00000
     48     -22.1979      2.00000
     49     -21.9945      2.00000
     50     -21.9930      2.00000
     51     -20.3207      2.00000
     52     -20.3186      2.00000
     53     -20.2793      2.00000
     54     -20.2754      2.00000
     55     -20.2197      2.00000
     56     -20.2195      2.00000
     57     -20.1691      2.00000
     58     -20.1675      2.00000
     59     -20.0453      2.00000
     60     -20.0444      2.00000
     61     -19.7597      2.00000
     62     -19.7549      2.00000
     63     -19.2698      2.00000
     64     -17.6643      2.00000
     65     -17.5883      2.00000
     66     -17.4813      2.00000
     67     -16.5600      2.00000
     68     -16.1244      2.00000
     69     -15.8989      2.00000
     70     -15.8151      2.00000
     71     -15.7666      2.00000
     72     -15.7012      2.00000
     73     -15.6158      2.00000
     74     -15.4527      2.00000
     75     -15.1654      2.00000
     76     -15.1566      2.00000
     77     -14.6613      2.00000
     78     -14.6526      2.00000
     79     -14.5935      2.00000
     80     -14.5886      2.00000
     81     -14.5483      2.00000
     82     -14.5453      2.00000
     83     -14.4019      2.00000
     84     -14.3267      2.00000
     85     -14.0888      2.00000
     86     -14.0484      2.00000
     87     -14.0435      2.00000
     88     -14.0011      2.00000
     89     -13.9608      2.00000
     90     -13.9352      2.00000
     91     -13.7746      2.00000
     92     -13.7096      2.00000
     93     -13.6445      2.00000
     94     -13.6036      2.00000
     95     -13.5916      2.00000
     96     -13.5821      2.00000
     97     -13.4882      2.00000
     98     -13.4805      2.00000
     99     -13.4651      2.00000
    100     -13.4193      2.00000
    101     -13.4010      2.00000
    102     -13.3321      2.00000
    103     -13.3294      2.00000
    104     -13.2476      2.00000
    105     -13.0998      2.00000
    106     -13.0841      2.00000
    107     -12.8448      2.00000
    108     -12.8226      2.00000
    109     -12.6996      2.00000
    110     -12.2888      2.00000
    111     -12.0544      2.00000
    112     -12.0102      2.00000
    113     -11.7428      2.00000
    114     -11.6805      2.00000
    115     -11.6796      2.00000
    116     -11.6245      2.00000
    117     -11.4911      2.00000
    118     -11.4628      2.00000
    119     -11.3285      2.00000
    120     -11.2968      2.00000
    121     -11.1101      2.00000
    122     -11.0695      2.00000
    123     -11.0236      2.00000
    124     -10.9199      2.00000
    125     -10.7641      2.00000
    126     -10.7388      2.00000
    127     -10.6578      2.00000
    128     -10.6504      2.00000
    129     -10.5639      2.00000
    130     -10.5110      2.00000
    131     -10.4900      2.00000
    132     -10.4881      2.00000
    133     -10.3399      2.00000
    134     -10.3315      2.00000
    135     -10.2382      2.00000
    136     -10.1829      2.00000
    137     -10.1713      2.00000
    138     -10.0970      2.00000
    139     -10.0626      2.00000
    140      -9.9646      2.00000
    141      -9.8108      2.00000
    142      -9.7894      2.00000
    143      -9.7375      2.00000
    144      -9.6812      2.00000
    145      -9.6556      2.00000
    146      -9.5759      2.00000
    147      -9.4360      2.00000
    148      -9.0874      2.00000
    149      -9.0793      2.00000
    150      -9.0575      2.00000
    151      -9.0280      2.00000
    152      -8.8447      2.00000
    153      -8.8029      2.00000
    154      -8.5196      2.00000
    155      -8.4663      2.00000
    156      -8.4391      2.00000
    157      -8.4116      2.00000
    158      -8.3934      2.00000
    159      -8.3778      2.00000
    160      -8.3379      2.00000
    161      -8.2572      2.00000
    162      -8.2074      2.00000
    163      -8.1968      2.00000
    164      -8.1546      2.00000
    165      -8.1177      2.00000
    166      -8.0767      2.00000
    167      -7.9388      2.00000
    168      -7.9178      2.00000
    169      -7.9132      2.00000
    170      -7.8457      2.00000
    171      -7.7582      2.00000
    172      -7.7419      2.00000
    173      -7.7150      2.00000
    174      -7.6803      2.00000
    175      -7.6758      2.00000
    176      -7.6438      2.00000
    177      -7.6328      2.00000
    178      -7.5888      2.00000
    179      -7.5810      2.00000
    180      -7.5460      2.00000
    181      -7.5046      2.00000
    182      -7.3945      2.00000
    183      -7.3814      2.00000
    184      -7.3124      2.00000
    185      -7.3066      2.00000
    186      -7.2828      2.00000
    187      -7.2606      2.00000
    188      -7.1967      2.00000
    189      -7.1808      2.00000
    190      -7.1769      2.00000
    191      -7.1533      2.00000
    192      -7.1027      2.00000
    193      -7.0821      2.00000
    194      -7.0763      2.00000
    195      -6.9638      2.00000
    196      -6.9490      2.00000
    197      -6.7807      2.00000
    198      -6.7724      2.00000
    199      -6.7310      2.00000
    200      -6.6766      2.00000
    201      -6.5582      2.00000
    202      -6.5468      2.00000
    203      -6.5446      2.00000
    204      -6.5143      2.00000
    205      -6.4713      2.00000
    206      -6.3927      2.00000
    207      -6.3665      2.00000
    208      -6.3607      2.00000
    209      -6.2783      2.00000
    210      -6.2271      2.00000
    211      -6.1953      2.00000
    212      -6.1838      2.00000
    213      -6.1210      2.00000
    214      -6.1180      2.00000
    215      -6.0439      2.00000
    216      -6.0046      2.00000
    217      -5.8732      2.00000
    218      -5.8134      2.00000
    219      -5.7927      2.00000
    220      -5.7582      2.00000
    221      -5.7084      2.00000
    222      -5.6773      2.00000
    223      -5.6026      2.00000
    224      -5.5883      2.00000
    225      -5.5470      2.00000
    226      -5.4784      2.00000
    227      -5.4630      2.00000
    228      -5.4602      2.00000
    229      -5.2723      2.00000
    230      -5.2592      2.00000
    231      -5.1605      2.00000
    232      -5.1415      2.00000
    233      -4.9819      2.00000
    234      -4.9162      2.00000
    235      -4.7928      2.00000
    236      -4.7883      2.00000
    237      -4.7547      2.00000
    238      -4.6610      2.00000
    239      -4.6242      2.00000
    240      -4.6064      2.00000
    241      -4.5748      2.00000
    242      -4.3555      2.00000
    243      -4.3510      2.00000
    244      -4.3043      2.00000
    245      -4.2661      2.00000
    246      -4.1553      2.00000
    247      -4.1450      2.00000
    248      -4.0717      2.00000
    249      -4.0664      2.00000
    250      -4.0579      2.00000
    251      -4.0282      2.00000
    252      -4.0261      2.00000
    253      -3.9908      2.00000
    254      -3.9043      2.00000
    255      -3.8995      2.00000
    256      -3.8697      2.00000
    257      -3.8332      2.00000
    258      -3.8310      2.00000
    259      -3.7956      2.00000
    260      -3.7777      2.00000
    261      -3.7540      2.00000
    262      -3.7307      2.00000
    263      -3.7024      2.00000
    264      -3.6235      2.00000
    265      -3.5926      2.00000
    266      -3.5747      2.00000
    267      -3.5330      2.00000
    268      -3.4256      2.00000
    269      -2.2976      2.00000
    270      -2.2685      2.00000
    271      -2.2397      2.00000
    272      -2.2245      2.00000
    273      -2.0858      2.00000
    274      -2.0661      2.00000
    275      -1.9992      2.00000
    276      -1.9850      2.00000
    277      -1.9530      1.99995
    278      -1.8994      1.98879
    279      -1.8784      1.94780
    280      -1.8404      1.61399
    281      -1.6195      0.00000
    282      -0.6975      0.00000
    283      -0.3036      0.00000
    284      -0.0699      0.00000
    285      -0.0420      0.00000
    286       0.4389      0.00000
    287       0.7377      0.00000
    288       0.8599      0.00000
    289       1.0728      0.00000
    290       1.1370      0.00000
    291       1.3703      0.00000
    292       1.4878      0.00000
    293       1.5290      0.00000
    294       1.5664      0.00000
    295       1.7488      0.00000
    296       1.8105      0.00000
    297       1.9877      0.00000
    298       2.0158      0.00000
    299       2.0833      0.00000
    300       2.2281      0.00000
    301       2.2407      0.00000
    302       2.3192      0.00000
    303       2.4116      0.00000
    304       2.4269      0.00000
    305       2.4751      0.00000
    306       2.5191      0.00000
    307       2.5659      0.00000
    308       2.6228      0.00000
    309       2.6877      0.00000
    310       2.7356      0.00000
    311       2.7532      0.00000
    312       2.8575      0.00000
    313       2.8718      0.00000
    314       2.9246      0.00000
    315       2.9611      0.00000
    316       2.9915      0.00000
    317       3.0248      0.00000
    318       3.0483      0.00000
    319       3.0974      0.00000
    320       3.1171      0.00000
    321       3.1393      0.00000
    322       3.1461      0.00000
    323       3.2130      0.00000
    324       3.2865      0.00000
    325       3.2914      0.00000
    326       3.3423      0.00000
    327       3.3567      0.00000
    328       3.4066      0.00000
    329       3.4690      0.00000
    330       3.5294      0.00000
    331       3.5303      0.00000
    332       3.5724      0.00000
    333       3.5785      0.00000
    334       3.5868      0.00000
    335       3.6347      0.00000
    336       3.6522      0.00000
    337       3.6787      0.00000
    338       3.7033      0.00000
    339       3.7665      0.00000
    340       3.8221      0.00000
    341       3.8346      0.00000
    342       3.8473      0.00000
    343       3.8742      0.00000
    344       3.9190      0.00000
    345       3.9268      0.00000
    346       3.9582      0.00000
    347       3.9706      0.00000
    348       4.0023      0.00000
    349       4.0435      0.00000
    350       4.0666      0.00000
    351       4.0800      0.00000
    352       4.2095      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.644  -0.317  -0.000  -0.003   0.003  -0.000  -0.003   0.003
 -0.317  -1.850  -0.000  -0.004   0.005  -0.000  -0.004   0.004
 -0.000  -0.000 -17.291  -0.000   0.000 -17.026  -0.000   0.000
 -0.003  -0.004  -0.000 -17.306  -0.005  -0.000 -17.040  -0.005
  0.003   0.005   0.000  -0.005 -17.305   0.000  -0.005 -17.039
 -0.000  -0.000 -17.026  -0.000   0.000 -16.757  -0.000   0.000
 -0.003  -0.004  -0.000 -17.040  -0.005  -0.000 -16.771  -0.004
  0.003   0.004   0.000  -0.005 -17.039   0.000  -0.004 -16.770
  0.000   0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.004  -0.000  -0.000
 -0.003  -0.001   0.000  -0.005  -0.003   0.000  -0.005  -0.002
 -0.004  -0.001  -0.000   0.004  -0.003  -0.000   0.003  -0.003
 -0.005  -0.001   0.000   0.001   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.060   0.066   0.000   0.061  -0.067   0.000   0.000   0.002   0.003   0.004
 -0.007   0.199   0.000   0.084  -0.184   0.000  -0.052   0.143   0.000   0.000  -0.008  -0.011  -0.011
  0.000   0.000   3.730   0.000   0.000  -1.632   0.000   0.000  -0.059   0.056   0.000   0.000   0.000
 -0.060   0.084   0.000   2.754  -0.387   0.000  -0.818   0.331   0.000   0.000   0.018  -0.014  -0.040
  0.066  -0.184   0.000  -0.387   2.786   0.000   0.331  -0.842   0.000   0.000   0.033  -0.018  -0.011
  0.000   0.000  -1.632   0.000   0.000   1.548   0.000   0.000   0.047  -0.043   0.000   0.000   0.000
  0.061  -0.052   0.000  -0.818   0.331   0.000   0.891  -0.276   0.000   0.000  -0.008   0.008   0.034
 -0.067   0.143   0.000   0.331  -0.842   0.000  -0.276   0.907   0.000   0.000  -0.025   0.020   0.003
  0.000   0.000  -0.059   0.000   0.000   0.047   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.056   0.000   0.000  -0.043   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000   0.018   0.033   0.000  -0.008  -0.025   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.011   0.000  -0.014  -0.018   0.000   0.008   0.020   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.040  -0.011   0.000   0.034   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196598
  Edisp (eV):   -8.19927

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89054.30567 88018.76553-99636.23951     0.00000    -0.00000   310.67309
  Hartree 98191.43340 97816.47566-86226.69275     0.00000    -0.00000   224.98686
  E(xc)   -2501.36011 -2504.87091 -2506.22920     0.00000    -0.00000     0.36020
  Local  ************************178135.38231     0.00000     0.00000  -511.64473
  n-local  -661.48364  -680.25685  -683.79035    -0.00000    -0.00001    -2.64540
  augment   150.10423   159.24248   162.46112    -0.00000     0.00000    -1.72846
  Kinetic 10103.80367 10284.24574 10289.49104     0.00002     0.00001   -16.55104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.41720    -8.75145    -6.84901     0.00000    -0.00000     0.14666
  -------------------------------------------------------------------------------------
  Total      -9.53207     0.75763    -3.81842     0.00000     0.00000     3.59718
  in kB      -4.14495     0.32945    -1.66041     0.00000     0.00000     1.56421
  external pressure =       -1.83 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.191E+03 -.538E-12 0.734E+03   -.190E+03 -.414E-12 -.736E+03   -.171E+01 0.000E+00 0.140E+01   0.188E+00 -.107E-11 -.330E+00
   -.142E+03 -.136E-11 -.302E+02   0.144E+03 -.145E-11 0.280E+02   -.109E+01 0.000E+00 0.241E+01   0.882E-02 -.120E-11 -.284E+00
   0.301E+02 -.500E+02 0.114E+03   -.304E+02 0.493E+02 -.118E+03   0.233E+00 0.705E+00 0.423E+01   0.409E-01 -.471E-01 -.915E-01
   0.301E+02 0.500E+02 0.114E+03   -.304E+02 -.493E+02 -.118E+03   0.233E+00 -.705E+00 0.423E+01   0.409E-01 0.471E-01 -.915E-01
   -.118E+03 -.297E-12 0.582E+02   0.116E+03 -.520E-13 -.602E+02   0.123E+01 0.000E+00 0.220E+01   -.466E-01 0.111E-11 -.133E+00
   0.160E+03 -.120E-12 0.117E+04   -.156E+03 0.950E-13 -.117E+04   -.371E+01 0.000E+00 -.164E+01   -.167E+00 0.158E-11 -.496E-01
   -.127E+03 -.116E+03 0.985E+03   0.127E+03 0.115E+03 -.985E+03   0.286E+00 0.100E+01 0.209E+00   -.289E+00 0.151E+00 -.169E+00
   -.127E+03 0.116E+03 0.985E+03   0.127E+03 -.115E+03 -.985E+03   0.286E+00 -.100E+01 0.209E+00   -.289E+00 -.151E+00 -.169E+00
   0.952E+01 -.192E+02 0.958E+02   -.972E+01 0.190E+02 -.975E+02   0.212E+00 0.173E+00 0.157E+01   -.341E-02 -.294E-01 -.830E-01
   0.952E+01 0.192E+02 0.958E+02   -.972E+01 -.190E+02 -.975E+02   0.212E+00 -.173E+00 0.157E+01   -.341E-02 0.294E-01 -.830E-01
   0.118E+02 0.250E+01 -.193E+03   -.124E+02 -.229E+01 0.193E+03   0.515E+00 -.253E+00 0.236E-01   -.713E-02 0.261E-01 -.368E-01
   0.118E+02 -.250E+01 -.193E+03   -.124E+02 0.229E+01 0.193E+03   0.515E+00 0.253E+00 0.236E-01   -.713E-02 -.261E-01 -.368E-01
   -.739E+01 0.248E-13 -.218E+03   0.752E+01 -.718E-12 0.218E+03   -.623E-01 0.000E+00 0.830E+00   -.565E-03 -.106E-12 -.152E-01
   0.102E+02 -.141E-12 -.263E+03   -.998E+01 -.197E-12 0.260E+03   -.191E+00 0.000E+00 0.336E+01   0.526E-02 -.174E-13 -.575E-01
   0.112E+02 -.154E+02 -.146E+03   -.106E+02 0.156E+02 0.146E+03   -.882E+00 -.147E+00 0.217E+00   0.650E-02 0.147E-01 -.312E-01
   0.112E+02 0.154E+02 -.146E+03   -.106E+02 -.156E+02 0.146E+03   -.882E+00 0.147E+00 0.217E+00   0.650E-02 -.147E-01 -.312E-01
   -.132E+02 0.338E+02 -.306E+03   0.160E+02 -.333E+02 0.300E+03   -.274E+01 -.786E+00 0.620E+01   -.172E-01 0.148E-01 -.105E+00
   -.132E+02 -.338E+02 -.306E+03   0.160E+02 0.333E+02 0.300E+03   -.274E+01 0.786E+00 0.620E+01   -.172E-01 -.148E-01 -.105E+00
   -.786E+00 0.262E+02 -.365E+03   0.272E+00 -.237E+02 0.364E+03   0.384E+00 -.258E+01 0.100E+01   0.474E-02 0.763E-01 -.168E+00
   -.786E+00 -.262E+02 -.365E+03   0.272E+00 0.237E+02 0.364E+03   0.384E+00 0.258E+01 0.100E+01   0.474E-02 -.763E-01 -.168E+00
   0.414E+02 0.209E+02 0.731E+03   -.422E+02 -.194E+02 -.735E+03   0.110E+01 -.217E+01 0.404E+01   -.156E-01 0.769E-01 -.259E+00
   0.414E+02 -.209E+02 0.731E+03   -.422E+02 0.194E+02 -.735E+03   0.110E+01 0.217E+01 0.404E+01   -.156E-01 -.769E-01 -.259E+00
   -.350E+02 0.496E+02 0.655E+03   0.361E+02 -.487E+02 -.660E+03   -.799E+00 -.934E+00 0.508E+01   -.277E-01 0.775E-01 0.680E-01
   -.350E+02 -.496E+02 0.655E+03   0.361E+02 0.487E+02 -.660E+03   -.799E+00 0.934E+00 0.508E+01   -.277E-01 -.775E-01 0.680E-01
   0.145E+03 -.635E-12 -.582E+02   -.145E+03 -.818E-12 0.579E+02   0.630E+00 0.000E+00 0.534E+00   -.269E-01 -.107E-11 -.245E+00
   0.541E+02 -.289E-11 -.804E+03   -.545E+02 -.951E-12 0.804E+03   0.502E+00 0.000E+00 -.415E+00   -.348E-01 0.777E-12 -.774E-01
   0.727E+02 -.902E+02 -.280E+03   -.731E+02 0.911E+02 0.279E+03   0.184E+00 -.109E+01 0.894E+00   0.103E-01 0.118E-01 -.937E-01
   0.727E+02 0.902E+02 -.280E+03   -.731E+02 -.911E+02 0.279E+03   0.184E+00 0.109E+01 0.894E+00   0.103E-01 -.118E-01 -.937E-01
   0.531E+02 0.688E-12 0.186E+03   -.532E+02 -.260E-11 -.192E+03   -.971E-01 0.000E+00 0.563E+01   0.257E-01 0.287E-12 -.782E-01
   0.559E+02 -.262E-11 0.677E+03   -.567E+02 0.115E-12 -.678E+03   0.106E+01 0.000E+00 0.134E+01   -.148E-01 0.140E-11 -.600E-01
   -.349E+02 -.739E+02 0.269E+03   0.344E+02 0.738E+02 -.269E+03   0.442E+00 0.124E+00 0.689E+00   0.437E-01 0.396E-01 -.174E+00
   -.349E+02 0.739E+02 0.269E+03   0.344E+02 -.738E+02 -.269E+03   0.442E+00 -.124E+00 0.689E+00   0.437E-01 -.396E-01 -.174E+00
   0.186E+02 -.120E+03 -.855E+03   -.178E+02 0.142E+03 0.893E+03   -.762E+00 -.221E+02 -.378E+02   0.172E-01 0.117E+00 -.117E+00
   0.186E+02 0.120E+03 -.855E+03   -.178E+02 -.142E+03 0.893E+03   -.762E+00 0.221E+02 -.378E+02   0.172E-01 -.117E+00 -.117E+00
   -.540E+02 0.283E+03 -.544E+03   0.587E+02 -.318E+03 0.560E+03   -.470E+01 0.347E+02 -.159E+02   -.142E-01 0.456E-01 -.112E+00
   -.540E+02 -.283E+03 -.544E+03   0.587E+02 0.318E+03 0.560E+03   -.470E+01 -.347E+02 -.159E+02   -.142E-01 -.456E-01 -.112E+00
   0.206E+03 0.541E+02 -.168E+03   -.243E+03 -.584E+02 0.150E+03   0.370E+02 0.448E+01 0.176E+02   0.116E-01 0.592E-02 -.113E+00
   0.206E+03 -.541E+02 -.168E+03   -.243E+03 0.584E+02 0.150E+03   0.370E+02 -.448E+01 0.176E+02   0.116E-01 -.592E-02 -.113E+00
   -.419E+02 -.139E+03 -.642E+03   0.460E+02 0.162E+03 0.666E+03   -.404E+01 -.226E+02 -.240E+02   -.113E-01 0.131E-01 -.710E-01
   -.419E+02 0.139E+03 -.642E+03   0.460E+02 -.162E+03 0.666E+03   -.404E+01 0.226E+02 -.240E+02   -.113E-01 -.131E-01 -.710E-01
   -.128E+03 0.218E+03 -.512E+03   0.146E+03 -.253E+03 0.517E+03   -.173E+02 0.346E+02 -.490E+01   0.380E-01 0.692E-01 -.230E+00
   -.128E+03 -.218E+03 -.512E+03   0.146E+03 0.253E+03 0.517E+03   -.173E+02 -.346E+02 -.490E+01   0.380E-01 -.692E-01 -.230E+00
   0.252E+03 0.161E+02 -.157E+03   -.292E+03 -.207E+02 0.132E+03   0.402E+02 0.458E+01 0.257E+02   -.231E-01 0.483E-01 -.173E+00
   0.252E+03 -.161E+02 -.157E+03   -.292E+03 0.207E+02 0.132E+03   0.402E+02 -.458E+01 0.257E+02   -.231E-01 -.483E-01 -.173E+00
   -.178E+03 -.559E+02 0.729E+02   0.208E+03 0.657E+02 -.115E+03   -.295E+02 -.972E+01 0.425E+02   -.200E-01 -.472E-02 -.118E+00
   -.178E+03 0.559E+02 0.729E+02   0.208E+03 -.657E+02 -.115E+03   -.295E+02 0.972E+01 0.425E+02   -.200E-01 0.472E-02 -.118E+00
   -.184E+03 -.450E+02 -.427E+02   0.215E+03 0.576E+02 0.819E+01   -.317E+02 -.126E+02 0.347E+02   0.157E-01 0.278E-01 -.147E+00
   -.184E+03 0.450E+02 -.427E+02   0.215E+03 -.576E+02 0.819E+01   -.317E+02 0.126E+02 0.347E+02   0.157E-01 -.278E-01 -.147E+00
   0.819E+02 0.156E-11 -.549E+03   -.581E+02 -.653E-12 0.559E+03   -.237E+02 0.000E+00 -.900E+01   -.101E+00 0.587E-13 -.289E+00
   0.265E+02 0.498E+02 0.339E+01   -.100E+02 -.153E+02 0.123E+02   -.164E+02 -.345E+02 -.154E+02   0.210E-01 -.128E-01 -.197E+00
   0.265E+02 -.498E+02 0.339E+01   -.100E+02 0.153E+02 0.123E+02   -.164E+02 0.345E+02 -.154E+02   0.210E-01 0.128E-01 -.197E+00
   -.857E+02 -.311E+02 -.742E+03   0.908E+02 0.117E+02 0.772E+03   -.499E+01 0.195E+02 -.299E+02   -.909E-02 0.492E-01 -.501E-01
   -.857E+02 0.311E+02 -.742E+03   0.908E+02 -.117E+02 0.772E+03   -.499E+01 -.195E+02 -.299E+02   -.909E-02 -.492E-01 -.501E-01
   -.550E+02 0.101E+03 -.694E+03   0.405E+02 -.700E+02 0.711E+03   0.145E+02 -.315E+02 -.167E+02   0.221E-01 0.749E-01 -.958E-01
   -.550E+02 -.101E+03 -.694E+03   0.405E+02 0.700E+02 0.711E+03   0.145E+02 0.315E+02 -.167E+02   0.221E-01 -.749E-01 -.958E-01
   -.228E+02 0.198E+02 0.152E+03   0.169E+02 -.144E+02 -.192E+03   0.596E+01 -.551E+01 0.409E+02   -.485E-01 -.244E-01 -.187E+00
   -.228E+02 -.198E+02 0.152E+03   0.169E+02 0.144E+02 -.192E+03   0.596E+01 0.551E+01 0.409E+02   -.485E-01 0.244E-01 -.187E+00
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 -----------------------------------------------------------------------------------------------
   0.523E+01 0.271E-11 -.233E+03   -.192E-12 0.268E-13 -.302E-12   -.461E+01 0.000E+00 0.243E+03   -.656E+00 0.640E-12 -.979E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39672      8.02780      1.64136         0.042610      0.000000     -0.138535
      4.29321      8.02780      5.43494         0.039102      0.000000     -0.023891
      5.38381     13.02741      4.20041         0.029377      0.005089      0.120628
      5.38381      3.02819      4.20041         0.029377     -0.005089      0.120628
      1.15829      0.00000      4.77611        -0.055350      0.000000      0.060082
      2.20527      0.00000     -0.12998        -0.045987      0.000000     -0.092721
      3.00242      5.61767      1.10425        -0.009574     -0.031230     -0.000215
      3.00242     10.43793      1.10425        -0.009574      0.031230     -0.000215
      9.51452     11.90766      2.81769         0.019034     -0.018251     -0.113183
      9.51452      4.14794      2.81769         0.019034      0.018251     -0.113183
      1.25001     11.89452      8.50052        -0.097133     -0.031726      0.012812
      1.25001      4.16108      8.50052        -0.097133      0.031726      0.012812
      7.64645      0.00000      9.12784         0.059710      0.000000      0.055614
      3.18010      8.02780      9.05129        -0.024593      0.000000     -0.049620
      5.36063     12.78653      7.95764        -0.166241      0.185969      0.001555
      5.36063      3.26907      7.95764        -0.166241     -0.185969      0.001555
      8.45162     13.36194      7.27766        -0.035902     -0.250419     -0.032711
      8.45162      2.69366      7.27766        -0.035902      0.250419     -0.032711
      3.49112     10.81694      7.55594        -0.132419     -0.015662      0.045574
      3.49112      5.23866      7.55594        -0.132419      0.015662      0.045574
      9.37703      5.56409      0.53506         0.178966     -0.541511     -0.024333
      9.37703     10.49151      0.53506         0.178966      0.541511     -0.024333
      4.58162      2.73833      1.08484         0.203617      0.051452      0.099836
      4.58162     13.31727      1.08484         0.203617     -0.051452      0.099836
      1.06059      8.02780      5.41061         0.031810      0.000000     -0.034882
      8.21473      8.02780      9.90017         0.027711      0.000000     -0.013300
      3.74458     14.39066      7.06670        -0.210360     -0.268528     -0.064506
      3.74458      1.66494      7.06670        -0.210360      0.268528     -0.064506
      6.98192      0.00000      4.69104        -0.113172      0.000000      0.103431
     -0.17524      0.00000      2.02477         0.147563      0.000000      0.113890
      5.53007      6.05463      3.60971         0.016708      0.074310     -0.003491
      5.53007     10.00097      3.60971         0.016708     -0.074310     -0.003491
      3.38900     11.64686      8.81879         0.087161     -0.021311      0.036333
      3.38900      4.40874      8.81879         0.087161      0.021311      0.036333
      8.91896     12.09750      7.98892        -0.003310      0.206120     -0.030402
      8.91896      3.95810      7.98892        -0.003310     -0.206120     -0.030402
      7.01787     13.17753      6.93880        -0.008937      0.190645     -0.047109
      7.01787      2.87807      6.93880        -0.008937     -0.190645     -0.047109
      8.55087     14.47194      8.33424         0.003238     -0.016914     -0.067547
      8.55087      1.58366      8.33424         0.003238      0.016914     -0.067547
      3.91777      9.43146      7.93239         0.072054      0.038986     -0.076708
      3.91777      6.62414      7.93239         0.072054     -0.038986     -0.076708
      2.12572     10.83356      6.96922         0.124704     -0.011413     -0.017357
      2.12572      5.22204      6.96922         0.124704      0.011413     -0.017357
      9.29356     13.67918      6.14643        -0.029912      0.114685      0.179620
      9.29356      2.37642      6.14643        -0.029912     -0.114685      0.179620
      4.53449     11.37602      6.68171        -0.057191     -0.005203     -0.009250
      4.53449      4.67958      6.68171        -0.057191      0.005203     -0.009250
      1.32156      8.02780      8.38098        -0.011022      0.000000      0.087737
      8.36459     10.91670      4.33781         0.093796      0.026114      0.095469
      8.36459      5.13890      4.33781         0.093796     -0.026114      0.095469
      1.44252     13.83609      9.08081         0.146090      0.049349     -0.050586
      1.44252      2.21951      9.08081         0.146090     -0.049349     -0.050586
      6.35673     11.16825      8.99292         0.028389     -0.134007     -0.022895
      6.35673      4.88735      8.99292         0.028389      0.134007     -0.022895
      1.59114     11.01758      3.96656        -0.021336     -0.160895      0.112957
      1.59114      5.03802      3.96656        -0.021336      0.160895      0.112957
      2.88285      8.02780      2.44192         0.144805      0.000000      0.007415
      4.98881      3.97241      0.40431        -0.088745      0.005294      0.051652
      4.98881     12.08319      0.40431        -0.088745     -0.005294      0.051652
      0.05138      4.06738      0.75506        -0.115892      0.419542      0.036810
      0.05138     11.98822      0.75506        -0.115892     -0.419542      0.036810
      0.78551      6.12627     -0.36845         0.056388      0.049912      0.080784
      0.78551      9.92933     -0.36845         0.056388     -0.049912      0.080784
      8.00382      5.81459      0.08494        -0.008044      0.062368      0.062994
      8.00382     10.24101      0.08494        -0.008044     -0.062368      0.062994
      3.92363      1.78797      0.19000        -0.233587     -0.182118     -0.143928
      3.92363     14.26763      0.19000        -0.233587      0.182118     -0.143928
      5.75814      2.08547      1.76478        -0.149247      0.114061     -0.018647
      5.75814     13.97013      1.76478        -0.149247     -0.114061     -0.018647
      9.55782      6.10419      1.97517        -0.106253      0.092270     -0.053027
      9.55782      9.95141      1.97517        -0.106253     -0.092270     -0.053027
      3.60743      3.11093      2.22708        -0.099252      0.027610      0.127553
      3.60743     12.94467      2.22708        -0.099252     -0.027610      0.127553
      4.77230      8.02780     10.44557        -0.142529      0.000000     -0.123684
      6.17069      0.00000     10.60529         0.253163      0.000000     -0.423745
     -0.57238      0.00000     10.60317        -0.078735      0.000000     -0.260849
      1.27868      2.54855      3.09992         0.044519     -0.026851      0.011414
      1.27868     13.50705      3.09992         0.044519      0.026851      0.011414
      5.55365     13.54851      9.81693         0.016377      0.260061      0.057110
      5.55365      2.50709      9.81693         0.016377     -0.260061      0.057110
      0.77004     10.58327      9.98694         0.029337      0.338343     -0.148800
      0.77004      5.47233      9.98694         0.029337     -0.338343     -0.148800
      7.93912      2.75110      2.83688         0.093926      0.322473      0.160906
      7.93912     13.30450      2.83688         0.093926     -0.322473      0.160906
      5.95658      0.00000      8.12239        -0.129438      0.000000      0.117837
      1.18696      8.02780      7.35973         0.022689      0.000000     -0.050485
      0.42593      8.02780      8.80931         0.017211      0.000000     -0.086268
      7.40631     10.79875      4.09671        -0.150617     -0.113100     -0.070839
      7.40631      5.25685      4.09671        -0.150617      0.113100     -0.070839
      8.69770     10.00168      4.25996         0.104007      0.000674      0.059608
      8.69770      6.05392      4.25996         0.104007     -0.000674      0.059608
      2.18484     14.25161      8.55450        -0.064610     -0.155849     -0.027177
      2.18484      1.80399      8.55450        -0.064610      0.155849     -0.027177
      0.57717     14.25304      8.80249        -0.003661      0.131865      0.032152
      0.57717      1.80256      8.80249        -0.003661     -0.131865      0.032152
      7.28320     11.09084      8.66895         0.036228      0.043092     -0.056064
      7.28320      4.96476      8.66895         0.036228     -0.043092     -0.056064
      5.94683     10.28259      8.94103         0.148863      0.086917     -0.062595
      5.94683      5.77301      8.94103         0.148863     -0.086917     -0.062595
      1.41873     10.17618      4.45132         0.037640      0.099332     -0.112637
      1.41873      5.87942      4.45132         0.037640     -0.099332     -0.112637
      2.02285     11.60727      4.60852        -0.070657     -0.033600     -0.037350
      2.02285      4.44833      4.60852        -0.070657      0.033600     -0.037350
      2.18043      8.02780      3.12162         0.006019      0.000000     -0.066296
      3.74949      8.02780      2.89453        -0.070423      0.000000     -0.087646
      4.68340      8.02780     11.41645        -0.039782      0.000000      0.065553
      5.74794      8.02780     10.25543         0.098614      0.000000     -0.065242
      5.29907      0.00000      8.85406         0.018332      0.000000     -0.153375
     -0.87931      0.00000     11.51231        -0.032333      0.000000      0.548244
      5.95933      0.00000     11.54707         0.128915      0.000000      0.135822
      0.39138      0.00000     10.57117         0.378738      0.000000      0.093694
      2.19160      2.74653      2.63723         0.013774     -0.073556      0.067318
      2.19160     13.30907      2.63723         0.013774      0.073556      0.067318
      0.90360      1.77441      2.61781        -0.094855     -0.081197     -0.188756
      0.90360     14.28119      2.61781        -0.094855      0.081197     -0.188756
      5.97049     12.85498     10.35316         0.070329      0.019925      0.166869
      5.97049      3.20062     10.35316         0.070329     -0.019925      0.166869
      5.77938     14.46232     10.18109        -0.045328      0.050063      0.085252
      5.77938      1.59328     10.18109        -0.045328     -0.050063      0.085252
      0.06355      9.90444      9.91063        -0.322438     -0.282711      0.039965
      0.06355      6.15116      9.91063        -0.322438      0.282711      0.039965
      1.33240     10.32033     10.73121         0.154087     -0.054962      0.192493
      1.33240      5.73527     10.73121         0.154087      0.054962      0.192493
      8.29605      1.84837      2.72735         0.190025     -0.282229     -0.082066
      8.29605     14.20723      2.72735         0.190025      0.282229     -0.082066
      7.13007      2.70309      2.21251        -0.028632      0.000381     -0.096033
      7.13007     13.35251      2.21251        -0.028632     -0.000381     -0.096033
      7.06052      0.00000      5.97515         0.072419      0.000000     -0.111902
      5.38738      0.00000      7.32378        -0.035048      0.000000     -0.165781
 -----------------------------------------------------------------------------------
    total drift:                               -0.033207      0.000000     -0.031594


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.1287777776 eV

  energy  without entropy=     -670.0884328488  energy(sigma->0) =     -670.10860531
 
 d Force = 0.3756238E-01[ 0.348E-01, 0.404E-01]  d Energy = 0.3660413E-01 0.958E-03
 d Force = 0.6492559E+01[ 0.653E+01, 0.645E+01]  d Ewald  = 0.6492577E+01-0.177E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.036604  1 .order   -0.037562   -0.040351   -0.034773
  (g-gl).g = 0.403E+00      g.g   = 0.368E+00  gl.gl    = 0.256E+00
 g(Force)  = 0.368E+00   g(Stress)= 0.000E+00 ortho     =-0.754E-02
 gamma     =   1.57281
 trial     =   0.11330
 opt step  =   0.45320  (harmonic =   0.81959) maximal distance =0.05021167
 next E    =  -670.238122   (d E  =  -0.14595)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3339892E-02  (-0.3764726E+01)
 number of electron     559.9999910 magnetization 
 augmentation part       34.6404046 magnetization 

  free energy =  -0.661926403995E+03  energy without entropy=  -0.661887336180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8464609E-01  (-0.9822834E-01)
 number of electron     559.9999910 magnetization 
 augmentation part       34.6572389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8413
  0.8413

  free energy =  -0.662011050086E+03  energy without entropy=  -0.661973742289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1149135E-01  (-0.1942761E-01)
 number of electron     559.9999909 magnetization 
 augmentation part       34.5678930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5355
  0.8614  0.2096

  free energy =  -0.662022541440E+03  energy without entropy=  -0.661977242618E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.9788201E-02  (-0.1981044E-01)
 number of electron     559.9999910 magnetization 
 augmentation part       34.7008903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6454
  0.9049  0.9049  0.1265

  free energy =  -0.662012753238E+03  energy without entropy=  -0.661990700904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.9740857E-02  (-0.1722066E-01)
 number of electron     559.9999910 magnetization 
 augmentation part       34.5583130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7322
  1.6606  1.0078  0.1303  0.1303

  free energy =  -0.662022494095E+03  energy without entropy=  -0.661979809623E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1654585E-01  (-0.2713077E-01)
 number of electron     559.9999910 magnetization 
 augmentation part       34.6648700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8938
  2.2681  0.9743  0.9743  0.1261  0.1261

  free energy =  -0.662005948246E+03  energy without entropy=  -0.661973817104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5394605E-03  (-0.3251687E-03)
 number of electron     559.9999910 magnetization 
 augmentation part       34.6648700 magnetization 

  free energy =  -0.662005408785E+03  energy without entropy=  -0.661966647059E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.4220       2 -39.1447       3 -38.3971       4 -38.3971       5 -39.6610
       6 -37.7209       7 -37.1570       8 -37.1570       9 -41.6852      10 -41.6852
      11 -44.6733      12 -44.6733      13 -44.4959      14 -45.1249      15 -44.2976
      16 -44.2976      17 -99.7017      18 -99.7017      19-100.1455      20-100.1455
      21 -95.9130      22 -95.9130      23 -96.0114      24 -96.0114      25 -97.0088
      26 -98.1370      27 -97.9376      28 -97.9376      29 -99.2031      30 -96.3386
      31 -95.8996      32 -95.8996      33 -79.6849      34 -79.6849      35 -79.3940
      36 -79.3940      37 -79.5015      38 -79.5015      39 -79.5337      40 -79.5337
      41 -80.0168      42 -80.0168      43 -79.6873      44 -79.6873      45 -78.8205
      46 -78.8205      47 -79.6219      48 -79.6219      49 -79.9210      50 -78.0982
      51 -78.0982      52 -80.2474      53 -80.2474      54 -80.5086      55 -80.5086
      56 -78.4546      57 -78.4546      58 -77.8388      59 -75.3889      60 -75.3889
      61 -75.6558      62 -75.6558      63 -75.5110      64 -75.5110      65 -75.4990
      66 -75.4990      67 -75.5919      68 -75.5919      69 -75.8273      70 -75.8273
      71 -75.7816      72 -75.7816      73 -75.9586      74 -75.9586      75 -81.4511
      76 -78.9634      77 -81.5616      78 -77.6336      79 -77.6336      80 -80.3121
      81 -80.3121      82 -81.1559      83 -81.1559      84 -77.4078      85 -77.4078
      86 -80.4280      87 -42.3476      88 -43.3843      89 -41.3254      90 -41.3254
      91 -42.0140      92 -42.0140      93 -43.4304      94 -43.4304      95 -43.5190
      96 -43.5190      97 -43.8575      98 -43.8575      99 -44.2954     100 -44.2954
     101 -41.9836     102 -41.9836     103 -42.4159     104 -42.4159     105 -41.6905
     106 -41.8655     107 -45.1184     108 -44.5439     109 -44.1178     110 -45.4653
     111 -43.6462     112 -45.4175     113 -40.0646     114 -40.0646     115 -41.3671
     116 -41.3671     117 -44.2685     118 -44.2685     119 -43.2570     120 -43.2570
     121 -44.3423     122 -44.3423     123 -45.0096     124 -45.0096     125 -41.2660
     126 -41.2660     127 -40.0953     128 -40.0953     129 -42.8400     130 -43.7672
 
 
 
 E-fermi :  -1.8001     XC(G=0):  -4.2322     alpha+bet : -3.1975

 Fermi energy:        -1.8001234489

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3554      2.00000
      2     -31.8797      2.00000
      3     -31.1288      2.00000
      4     -31.1287      2.00000
      5     -30.4451      2.00000
      6     -30.1340      2.00000
      7     -29.8865      2.00000
      8     -29.8852      2.00000
      9     -28.6545      2.00000
     10     -28.6472      2.00000
     11     -27.9911      2.00000
     12     -27.9862      2.00000
     13     -26.2901      2.00000
     14     -25.9419      2.00000
     15     -25.7653      2.00000
     16     -25.7594      2.00000
     17     -25.2531      2.00000
     18     -25.1943      2.00000
     19     -25.1560      2.00000
     20     -24.8713      2.00000
     21     -24.8672      2.00000
     22     -24.8556      2.00000
     23     -24.8532      2.00000
     24     -24.6443      2.00000
     25     -24.6148      2.00000
     26     -24.5099      2.00000
     27     -24.4464      2.00000
     28     -24.3736      2.00000
     29     -24.3729      2.00000
     30     -24.3255      2.00000
     31     -24.2069      2.00000
     32     -24.2062      2.00000
     33     -24.1277      2.00000
     34     -24.1261      2.00000
     35     -24.0429      2.00000
     36     -24.0408      2.00000
     37     -23.7362      2.00000
     38     -23.7328      2.00000
     39     -23.7302      2.00000
     40     -23.6979      2.00000
     41     -23.1574      2.00000
     42     -23.1558      2.00000
     43     -22.8780      2.00000
     44     -22.7859      2.00000
     45     -22.7855      2.00000
     46     -22.5421      2.00000
     47     -22.2110      2.00000
     48     -22.2057      2.00000
     49     -22.0420      2.00000
     50     -22.0405      2.00000
     51     -20.2934      2.00000
     52     -20.2916      2.00000
     53     -20.2439      2.00000
     54     -20.2392      2.00000
     55     -20.1809      2.00000
     56     -20.1806      2.00000
     57     -20.1694      2.00000
     58     -20.1680      2.00000
     59     -20.0928      2.00000
     60     -20.0926      2.00000
     61     -19.7420      2.00000
     62     -19.7370      2.00000
     63     -19.2994      2.00000
     64     -17.6565      2.00000
     65     -17.5666      2.00000
     66     -17.4774      2.00000
     67     -16.5624      2.00000
     68     -16.1459      2.00000
     69     -15.8758      2.00000
     70     -15.7912      2.00000
     71     -15.7665      2.00000
     72     -15.6990      2.00000
     73     -15.6025      2.00000
     74     -15.4393      2.00000
     75     -15.1570      2.00000
     76     -15.1476      2.00000
     77     -14.6944      2.00000
     78     -14.6855      2.00000
     79     -14.6274      2.00000
     80     -14.6238      2.00000
     81     -14.5792      2.00000
     82     -14.5757      2.00000
     83     -14.3299      2.00000
     84     -14.3065      2.00000
     85     -14.0827      2.00000
     86     -14.0796      2.00000
     87     -14.0315      2.00000
     88     -13.9784      2.00000
     89     -13.9450      2.00000
     90     -13.9202      2.00000
     91     -13.7376      2.00000
     92     -13.6862      2.00000
     93     -13.6201      2.00000
     94     -13.5898      2.00000
     95     -13.5747      2.00000
     96     -13.5689      2.00000
     97     -13.4812      2.00000
     98     -13.4731      2.00000
     99     -13.4679      2.00000
    100     -13.4096      2.00000
    101     -13.3919      2.00000
    102     -13.3230      2.00000
    103     -13.3203      2.00000
    104     -13.2147      2.00000
    105     -13.1004      2.00000
    106     -13.0764      2.00000
    107     -12.8006      2.00000
    108     -12.7792      2.00000
    109     -12.7001      2.00000
    110     -12.3145      2.00000
    111     -12.0744      2.00000
    112     -11.9745      2.00000
    113     -11.7351      2.00000
    114     -11.6799      2.00000
    115     -11.6290      2.00000
    116     -11.5464      2.00000
    117     -11.5384      2.00000
    118     -11.5253      2.00000
    119     -11.3727      2.00000
    120     -11.3534      2.00000
    121     -11.1555      2.00000
    122     -11.1028      2.00000
    123     -11.0293      2.00000
    124     -10.9470      2.00000
    125     -10.8133      2.00000
    126     -10.7736      2.00000
    127     -10.7487      2.00000
    128     -10.7334      2.00000
    129     -10.5363      2.00000
    130     -10.5104      2.00000
    131     -10.5066      2.00000
    132     -10.4992      2.00000
    133     -10.3362      2.00000
    134     -10.3318      2.00000
    135     -10.2078      2.00000
    136     -10.1785      2.00000
    137     -10.0732      2.00000
    138      -9.9787      2.00000
    139      -9.8283      2.00000
    140      -9.8102      2.00000
    141      -9.8055      2.00000
    142      -9.7511      2.00000
    143      -9.7312      2.00000
    144      -9.6699      2.00000
    145      -9.6404      2.00000
    146      -9.6249      2.00000
    147      -9.4363      2.00000
    148      -9.3886      2.00000
    149      -9.2615      2.00000
    150      -9.1260      2.00000
    151      -9.1249      2.00000
    152      -8.8035      2.00000
    153      -8.7448      2.00000
    154      -8.5759      2.00000
    155      -8.5610      2.00000
    156      -8.4671      2.00000
    157      -8.4082      2.00000
    158      -8.3961      2.00000
    159      -8.3178      2.00000
    160      -8.2886      2.00000
    161      -8.1921      2.00000
    162      -8.1778      2.00000
    163      -8.1122      2.00000
    164      -8.1104      2.00000
    165      -8.0164      2.00000
    166      -8.0117      2.00000
    167      -7.9589      2.00000
    168      -7.9574      2.00000
    169      -7.9297      2.00000
    170      -7.8763      2.00000
    171      -7.8615      2.00000
    172      -7.8445      2.00000
    173      -7.7810      2.00000
    174      -7.7205      2.00000
    175      -7.6688      2.00000
    176      -7.6660      2.00000
    177      -7.6548      2.00000
    178      -7.5591      2.00000
    179      -7.5493      2.00000
    180      -7.4910      2.00000
    181      -7.4642      2.00000
    182      -7.4318      2.00000
    183      -7.3994      2.00000
    184      -7.3306      2.00000
    185      -7.2703      2.00000
    186      -7.2554      2.00000
    187      -7.2515      2.00000
    188      -7.1857      2.00000
    189      -7.1676      2.00000
    190      -7.1665      2.00000
    191      -7.1436      2.00000
    192      -7.0986      2.00000
    193      -7.0867      2.00000
    194      -7.0673      2.00000
    195      -6.9612      2.00000
    196      -6.9493      2.00000
    197      -6.8097      2.00000
    198      -6.7918      2.00000
    199      -6.7416      2.00000
    200      -6.6858      2.00000
    201      -6.5695      2.00000
    202      -6.5546      2.00000
    203      -6.5457      2.00000
    204      -6.5240      2.00000
    205      -6.4642      2.00000
    206      -6.3994      2.00000
    207      -6.3653      2.00000
    208      -6.3324      2.00000
    209      -6.2726      2.00000
    210      -6.2526      2.00000
    211      -6.2245      2.00000
    212      -6.1540      2.00000
    213      -6.1449      2.00000
    214      -6.1004      2.00000
    215      -6.0645      2.00000
    216      -6.0266      2.00000
    217      -5.8549      2.00000
    218      -5.8352      2.00000
    219      -5.8169      2.00000
    220      -5.7501      2.00000
    221      -5.6986      2.00000
    222      -5.6818      2.00000
    223      -5.5864      2.00000
    224      -5.5769      2.00000
    225      -5.5396      2.00000
    226      -5.5098      2.00000
    227      -5.4858      2.00000
    228      -5.4509      2.00000
    229      -5.2930      2.00000
    230      -5.2773      2.00000
    231      -5.1772      2.00000
    232      -5.1590      2.00000
    233      -4.9723      2.00000
    234      -4.9195      2.00000
    235      -4.7540      2.00000
    236      -4.7476      2.00000
    237      -4.7150      2.00000
    238      -4.6635      2.00000
    239      -4.6326      2.00000
    240      -4.6314      2.00000
    241      -4.5720      2.00000
    242      -4.3819      2.00000
    243      -4.3746      2.00000
    244      -4.3622      2.00000
    245      -4.3221      2.00000
    246      -4.1659      2.00000
    247      -4.1297      2.00000
    248      -4.1067      2.00000
    249      -4.0724      2.00000
    250      -4.0465      2.00000
    251      -4.0302      2.00000
    252      -4.0275      2.00000
    253      -4.0025      2.00000
    254      -3.9314      2.00000
    255      -3.8777      2.00000
    256      -3.8707      2.00000
    257      -3.8192      2.00000
    258      -3.7948      2.00000
    259      -3.7800      2.00000
    260      -3.7568      2.00000
    261      -3.7336      2.00000
    262      -3.7110      2.00000
    263      -3.6874      2.00000
    264      -3.6122      2.00000
    265      -3.6017      2.00000
    266      -3.5838      2.00000
    267      -3.5096      2.00000
    268      -3.4200      2.00000
    269      -2.3099      2.00000
    270      -2.2833      2.00000
    271      -2.2665      2.00000
    272      -2.2203      2.00000
    273      -2.1093      2.00000
    274      -2.0862      2.00000
    275      -1.9848      2.00000
    276      -1.9718      2.00000
    277      -1.9378      1.99990
    278      -1.8870      1.98603
    279      -1.8686      1.94719
    280      -1.8287      1.58107
    281      -1.7958      0.90314
    282      -0.8682      0.00000
    283      -0.2215      0.00000
    284       0.1324      0.00000
    285       0.3102      0.00000
    286       0.5818      0.00000
    287       0.6968      0.00000
    288       0.7219      0.00000
    289       0.7558      0.00000
    290       1.1437      0.00000
    291       1.2143      0.00000
    292       1.4315      0.00000
    293       1.5137      0.00000
    294       1.5653      0.00000
    295       1.7069      0.00000
    296       1.9007      0.00000
    297       1.9187      0.00000
    298       2.0062      0.00000
    299       2.0215      0.00000
    300       2.1427      0.00000
    301       2.2332      0.00000
    302       2.3158      0.00000
    303       2.3262      0.00000
    304       2.3517      0.00000
    305       2.4973      0.00000
    306       2.5306      0.00000
    307       2.5708      0.00000
    308       2.5952      0.00000
    309       2.6368      0.00000
    310       2.6499      0.00000
    311       2.7507      0.00000
    312       2.7844      0.00000
    313       2.8420      0.00000
    314       2.8511      0.00000
    315       2.8730      0.00000
    316       3.0216      0.00000
    317       3.0532      0.00000
    318       3.0870      0.00000
    319       3.0954      0.00000
    320       3.1040      0.00000
    321       3.1165      0.00000
    322       3.1499      0.00000
    323       3.2073      0.00000
    324       3.2662      0.00000
    325       3.3125      0.00000
    326       3.3207      0.00000
    327       3.3431      0.00000
    328       3.4676      0.00000
    329       3.4754      0.00000
    330       3.4809      0.00000
    331       3.5131      0.00000
    332       3.5771      0.00000
    333       3.5939      0.00000
    334       3.6070      0.00000
    335       3.6806      0.00000
    336       3.6846      0.00000
    337       3.7147      0.00000
    338       3.7472      0.00000
    339       3.7678      0.00000
    340       3.8457      0.00000
    341       3.8706      0.00000
    342       3.8892      0.00000
    343       3.9021      0.00000
    344       3.9338      0.00000
    345       3.9659      0.00000
    346       4.0167      0.00000
    347       4.0296      0.00000
    348       4.0651      0.00000
    349       4.0996      0.00000
    350       4.1285      0.00000
    351       4.1762      0.00000
    352       4.2261      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3554      2.00000
      2     -31.8797      2.00000
      3     -31.1288      2.00000
      4     -31.1287      2.00000
      5     -30.4451      2.00000
      6     -30.1340      2.00000
      7     -29.8865      2.00000
      8     -29.8852      2.00000
      9     -28.6544      2.00000
     10     -28.6471      2.00000
     11     -27.9912      2.00000
     12     -27.9863      2.00000
     13     -26.2901      2.00000
     14     -25.9418      2.00000
     15     -25.7654      2.00000
     16     -25.7594      2.00000
     17     -25.2532      2.00000
     18     -25.1943      2.00000
     19     -25.1559      2.00000
     20     -24.8681      2.00000
     21     -24.8639      2.00000
     22     -24.8592      2.00000
     23     -24.8566      2.00000
     24     -24.6437      2.00000
     25     -24.6143      2.00000
     26     -24.5095      2.00000
     27     -24.4460      2.00000
     28     -24.3734      2.00000
     29     -24.3727      2.00000
     30     -24.3255      2.00000
     31     -24.2069      2.00000
     32     -24.2062      2.00000
     33     -24.1290      2.00000
     34     -24.1274      2.00000
     35     -24.0419      2.00000
     36     -24.0399      2.00000
     37     -23.7362      2.00000
     38     -23.7331      2.00000
     39     -23.7304      2.00000
     40     -23.6979      2.00000
     41     -23.1575      2.00000
     42     -23.1559      2.00000
     43     -22.8780      2.00000
     44     -22.7859      2.00000
     45     -22.7855      2.00000
     46     -22.5421      2.00000
     47     -22.2295      2.00000
     48     -22.2241      2.00000
     49     -22.0210      2.00000
     50     -22.0197      2.00000
     51     -20.2919      2.00000
     52     -20.2902      2.00000
     53     -20.2440      2.00000
     54     -20.2393      2.00000
     55     -20.1798      2.00000
     56     -20.1789      2.00000
     57     -20.1738      2.00000
     58     -20.1729      2.00000
     59     -20.0944      2.00000
     60     -20.0942      2.00000
     61     -19.7420      2.00000
     62     -19.7370      2.00000
     63     -19.2994      2.00000
     64     -17.6572      2.00000
     65     -17.5665      2.00000
     66     -17.4779      2.00000
     67     -16.5622      2.00000
     68     -16.1456      2.00000
     69     -15.8757      2.00000
     70     -15.7914      2.00000
     71     -15.7670      2.00000
     72     -15.6989      2.00000
     73     -15.6024      2.00000
     74     -15.4397      2.00000
     75     -15.1570      2.00000
     76     -15.1465      2.00000
     77     -14.6928      2.00000
     78     -14.6848      2.00000
     79     -14.6259      2.00000
     80     -14.6226      2.00000
     81     -14.5793      2.00000
     82     -14.5758      2.00000
     83     -14.3227      2.00000
     84     -14.3068      2.00000
     85     -14.0844      2.00000
     86     -14.0450      2.00000
     87     -14.0314      2.00000
     88     -14.0109      2.00000
     89     -13.9449      2.00000
     90     -13.9206      2.00000
     91     -13.7470      2.00000
     92     -13.6866      2.00000
     93     -13.6204      2.00000
     94     -13.5930      2.00000
     95     -13.5701      2.00000
     96     -13.5683      2.00000
     97     -13.4809      2.00000
     98     -13.4731      2.00000
     99     -13.4662      2.00000
    100     -13.4102      2.00000
    101     -13.3918      2.00000
    102     -13.3229      2.00000
    103     -13.3204      2.00000
    104     -13.2135      2.00000
    105     -13.0835      2.00000
    106     -13.0621      2.00000
    107     -12.8269      2.00000
    108     -12.8047      2.00000
    109     -12.6878      2.00000
    110     -12.3164      2.00000
    111     -12.0492      2.00000
    112     -12.0183      2.00000
    113     -11.7468      2.00000
    114     -11.6840      2.00000
    115     -11.6726      2.00000
    116     -11.6262      2.00000
    117     -11.5024      2.00000
    118     -11.4674      2.00000
    119     -11.3349      2.00000
    120     -11.3050      2.00000
    121     -11.1299      2.00000
    122     -11.0881      2.00000
    123     -11.0326      2.00000
    124     -10.9559      2.00000
    125     -10.7767      2.00000
    126     -10.7516      2.00000
    127     -10.6804      2.00000
    128     -10.6714      2.00000
    129     -10.5397      2.00000
    130     -10.5104      2.00000
    131     -10.4966      2.00000
    132     -10.4878      2.00000
    133     -10.3357      2.00000
    134     -10.3269      2.00000
    135     -10.2153      2.00000
    136     -10.1919      2.00000
    137     -10.1771      2.00000
    138     -10.0853      2.00000
    139     -10.0710      2.00000
    140      -9.9669      2.00000
    141      -9.8251      2.00000
    142      -9.8030      2.00000
    143      -9.7666      2.00000
    144      -9.6772      2.00000
    145      -9.6550      2.00000
    146      -9.5667      2.00000
    147      -9.4311      2.00000
    148      -9.0860      2.00000
    149      -9.0825      2.00000
    150      -9.0720      2.00000
    151      -9.0468      2.00000
    152      -8.8361      2.00000
    153      -8.7952      2.00000
    154      -8.5126      2.00000
    155      -8.4712      2.00000
    156      -8.4297      2.00000
    157      -8.4069      2.00000
    158      -8.3938      2.00000
    159      -8.3783      2.00000
    160      -8.3382      2.00000
    161      -8.2590      2.00000
    162      -8.2163      2.00000
    163      -8.1990      2.00000
    164      -8.1608      2.00000
    165      -8.1108      2.00000
    166      -8.0780      2.00000
    167      -7.9369      2.00000
    168      -7.9188      2.00000
    169      -7.9160      2.00000
    170      -7.8491      2.00000
    171      -7.7667      2.00000
    172      -7.7448      2.00000
    173      -7.7229      2.00000
    174      -7.6889      2.00000
    175      -7.6745      2.00000
    176      -7.6527      2.00000
    177      -7.6426      2.00000
    178      -7.5886      2.00000
    179      -7.5753      2.00000
    180      -7.5449      2.00000
    181      -7.5069      2.00000
    182      -7.3952      2.00000
    183      -7.3841      2.00000
    184      -7.3107      2.00000
    185      -7.2989      2.00000
    186      -7.2735      2.00000
    187      -7.2536      2.00000
    188      -7.1947      2.00000
    189      -7.1755      2.00000
    190      -7.1678      2.00000
    191      -7.1435      2.00000
    192      -7.1030      2.00000
    193      -7.0964      2.00000
    194      -7.0889      2.00000
    195      -6.9543      2.00000
    196      -6.9400      2.00000
    197      -6.7948      2.00000
    198      -6.7861      2.00000
    199      -6.7403      2.00000
    200      -6.6767      2.00000
    201      -6.5738      2.00000
    202      -6.5524      2.00000
    203      -6.5467      2.00000
    204      -6.5267      2.00000
    205      -6.4668      2.00000
    206      -6.3939      2.00000
    207      -6.3711      2.00000
    208      -6.3664      2.00000
    209      -6.2810      2.00000
    210      -6.2560      2.00000
    211      -6.1937      2.00000
    212      -6.1694      2.00000
    213      -6.1494      2.00000
    214      -6.1062      2.00000
    215      -6.0612      2.00000
    216      -6.0257      2.00000
    217      -5.8562      2.00000
    218      -5.8112      2.00000
    219      -5.7945      2.00000
    220      -5.7602      2.00000
    221      -5.7283      2.00000
    222      -5.6805      2.00000
    223      -5.5867      2.00000
    224      -5.5846      2.00000
    225      -5.5386      2.00000
    226      -5.4842      2.00000
    227      -5.4707      2.00000
    228      -5.4491      2.00000
    229      -5.2864      2.00000
    230      -5.2703      2.00000
    231      -5.1697      2.00000
    232      -5.1515      2.00000
    233      -4.9724      2.00000
    234      -4.9167      2.00000
    235      -4.8069      2.00000
    236      -4.7920      2.00000
    237      -4.7690      2.00000
    238      -4.6627      2.00000
    239      -4.6317      2.00000
    240      -4.6124      2.00000
    241      -4.5751      2.00000
    242      -4.3761      2.00000
    243      -4.3758      2.00000
    244      -4.3208      2.00000
    245      -4.2811      2.00000
    246      -4.1524      2.00000
    247      -4.1457      2.00000
    248      -4.0944      2.00000
    249      -4.0897      2.00000
    250      -4.0548      2.00000
    251      -4.0419      2.00000
    252      -4.0215      2.00000
    253      -4.0077      2.00000
    254      -3.9100      2.00000
    255      -3.8915      2.00000
    256      -3.8615      2.00000
    257      -3.8356      2.00000
    258      -3.8265      2.00000
    259      -3.8047      2.00000
    260      -3.7597      2.00000
    261      -3.7472      2.00000
    262      -3.7310      2.00000
    263      -3.6890      2.00000
    264      -3.6095      2.00000
    265      -3.5974      2.00000
    266      -3.5750      2.00000
    267      -3.5156      2.00000
    268      -3.4236      2.00000
    269      -2.3002      2.00000
    270      -2.2889      2.00000
    271      -2.2601      2.00000
    272      -2.2242      2.00000
    273      -2.0894      2.00000
    274      -2.0680      2.00000
    275      -1.9872      2.00000
    276      -1.9725      2.00000
    277      -1.9472      1.99997
    278      -1.8920      1.99063
    279      -1.8705      1.95353
    280      -1.8324      1.63854
    281      -1.6050      0.00000
    282      -0.7140      0.00000
    283      -0.3068      0.00000
    284      -0.0781      0.00000
    285      -0.0446      0.00000
    286       0.4424      0.00000
    287       0.7286      0.00000
    288       0.8313      0.00000
    289       1.0609      0.00000
    290       1.1273      0.00000
    291       1.3644      0.00000
    292       1.4905      0.00000
    293       1.5354      0.00000
    294       1.5785      0.00000
    295       1.7462      0.00000
    296       1.7974      0.00000
    297       1.9872      0.00000
    298       2.0023      0.00000
    299       2.0720      0.00000
    300       2.2232      0.00000
    301       2.2325      0.00000
    302       2.3222      0.00000
    303       2.3972      0.00000
    304       2.4304      0.00000
    305       2.4795      0.00000
    306       2.4998      0.00000
    307       2.5615      0.00000
    308       2.6138      0.00000
    309       2.6887      0.00000
    310       2.7282      0.00000
    311       2.7392      0.00000
    312       2.8364      0.00000
    313       2.8610      0.00000
    314       2.9024      0.00000
    315       2.9529      0.00000
    316       2.9869      0.00000
    317       3.0191      0.00000
    318       3.0426      0.00000
    319       3.0873      0.00000
    320       3.1124      0.00000
    321       3.1277      0.00000
    322       3.1290      0.00000
    323       3.2055      0.00000
    324       3.2792      0.00000
    325       3.2844      0.00000
    326       3.3360      0.00000
    327       3.3760      0.00000
    328       3.3925      0.00000
    329       3.4330      0.00000
    330       3.5120      0.00000
    331       3.5316      0.00000
    332       3.5497      0.00000
    333       3.5842      0.00000
    334       3.5856      0.00000
    335       3.6185      0.00000
    336       3.6373      0.00000
    337       3.6740      0.00000
    338       3.6945      0.00000
    339       3.7621      0.00000
    340       3.8240      0.00000
    341       3.8291      0.00000
    342       3.8402      0.00000
    343       3.8614      0.00000
    344       3.9117      0.00000
    345       3.9149      0.00000
    346       3.9510      0.00000
    347       3.9511      0.00000
    348       3.9980      0.00000
    349       4.0319      0.00000
    350       4.0580      0.00000
    351       4.0817      0.00000
    352       4.2008      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.645  -0.312  -0.000  -0.004   0.003  -0.000  -0.003   0.003
 -0.312  -1.854  -0.000  -0.004   0.005  -0.000  -0.004   0.005
 -0.000  -0.000 -17.285   0.000   0.000 -17.020   0.000   0.000
 -0.004  -0.004   0.000 -17.299  -0.005   0.000 -17.033  -0.005
  0.003   0.005   0.000  -0.005 -17.299   0.000  -0.005 -17.033
 -0.000  -0.000 -17.020   0.000   0.000 -16.751   0.000   0.000
 -0.003  -0.004   0.000 -17.033  -0.005   0.000 -16.765  -0.004
  0.003   0.005   0.000  -0.005 -17.033   0.000  -0.004 -16.764
  0.000   0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.000
  0.000   0.000  -0.004  -0.000  -0.000  -0.004  -0.000  -0.000
 -0.003  -0.001   0.000  -0.005  -0.003   0.000  -0.005  -0.003
 -0.004  -0.001  -0.000   0.004  -0.003  -0.000   0.003  -0.003
 -0.005  -0.001   0.000   0.001   0.004   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.059   0.068   0.000   0.060  -0.069   0.000   0.000   0.002   0.003   0.004
 -0.007   0.200   0.000   0.083  -0.185   0.000  -0.051   0.144   0.000   0.000  -0.008  -0.011  -0.011
  0.000   0.000   3.737   0.000   0.000  -1.639   0.000   0.000  -0.060   0.056   0.000   0.000   0.000
 -0.059   0.083   0.000   2.763  -0.395   0.000  -0.828   0.338   0.000   0.000   0.018  -0.014  -0.040
  0.068  -0.185   0.000  -0.395   2.795   0.000   0.338  -0.851   0.000   0.000   0.033  -0.018  -0.011
  0.000   0.000  -1.639   0.000   0.000   1.557   0.000   0.000   0.048  -0.043   0.000   0.000   0.000
  0.060  -0.051   0.000  -0.828   0.338   0.000   0.901  -0.283   0.000   0.000  -0.008   0.008   0.034
 -0.069   0.144   0.000   0.338  -0.851   0.000  -0.283   0.917   0.000   0.000  -0.025   0.021   0.003
  0.000   0.000  -0.060   0.000   0.000   0.048   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.056   0.000   0.000  -0.043   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000   0.018   0.033   0.000  -0.008  -0.025   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.011   0.000  -0.014  -0.018   0.000   0.008   0.021   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.040  -0.011   0.000   0.034   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196566
  Edisp (eV):   -8.19858

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89050.98970 88001.03616-99635.14379     0.00000     0.00000   308.62704
  Hartree 98185.44508 97812.32432-86228.79970     0.00000    -0.00000   220.72670
  E(xc)   -2501.02622 -2504.56731 -2505.90813    -0.00000     0.00000     0.38034
  Local  ************************178137.27378     0.00000    -0.00000  -504.09466
  n-local  -661.08167  -680.75430  -683.88159     0.00001    -0.00001    -2.66064
  augment   150.03072   159.26020   162.36449     0.00000    -0.00000    -1.73571
  Kinetic 10101.47760 10285.23298 10287.57581    -0.00002    -0.00001   -18.41111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.40644    -8.73465    -6.83394     0.00000    -0.00000     0.14460
  -------------------------------------------------------------------------------------
  Total      -9.80525     0.10435    -4.70515     0.00000     0.00000     2.97657
  in kB      -4.26374     0.04537    -2.04600     0.00000     0.00000     1.29434
  external pressure =       -2.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E+03 -.442E-11 0.736E+03   -.190E+03 -.271E-12 -.737E+03   -.173E+01 0.000E+00 0.140E+01   0.171E+00 0.148E-11 -.195E+00
   -.141E+03 0.736E-12 -.316E+02   0.143E+03 -.635E-12 0.291E+02   -.112E+01 0.000E+00 0.240E+01   -.890E-02 -.555E-12 -.340E-01
   0.294E+02 -.487E+02 0.115E+03   -.298E+02 0.480E+02 -.119E+03   0.245E+00 0.725E+00 0.415E+01   0.639E-01 -.811E-01 0.154E+00
   0.294E+02 0.487E+02 0.115E+03   -.298E+02 -.480E+02 -.119E+03   0.245E+00 -.725E+00 0.415E+01   0.639E-01 0.811E-01 0.154E+00
   -.117E+03 0.326E-12 0.611E+02   0.116E+03 -.431E-12 -.633E+02   0.122E+01 0.000E+00 0.224E+01   -.889E-01 -.656E-13 -.344E-02
   0.160E+03 -.156E-12 0.117E+04   -.156E+03 0.404E-13 -.117E+04   -.372E+01 0.000E+00 -.172E+01   -.325E+00 -.812E-12 -.945E-01
   -.127E+03 -.116E+03 0.985E+03   0.127E+03 0.115E+03 -.986E+03   0.284E+00 0.998E+00 0.264E+00   -.305E+00 0.237E+00 -.610E-01
   -.127E+03 0.116E+03 0.985E+03   0.127E+03 -.115E+03 -.986E+03   0.284E+00 -.998E+00 0.264E+00   -.305E+00 -.237E+00 -.610E-01
   0.986E+01 -.193E+02 0.959E+02   -.100E+02 0.191E+02 -.976E+02   0.165E+00 0.171E+00 0.163E+01   -.222E-02 -.308E-01 -.389E-01
   0.986E+01 0.193E+02 0.959E+02   -.100E+02 -.191E+02 -.976E+02   0.165E+00 -.171E+00 0.163E+01   -.222E-02 0.308E-01 -.389E-01
   0.119E+02 0.321E+01 -.193E+03   -.125E+02 -.291E+01 0.193E+03   0.516E+00 -.279E+00 -.453E-01   -.261E-02 -.666E-02 0.166E-02
   0.119E+02 -.321E+01 -.193E+03   -.125E+02 0.291E+01 0.193E+03   0.516E+00 0.279E+00 -.453E-01   -.261E-02 0.666E-02 0.166E-02
   -.757E+01 -.852E-12 -.219E+03   0.766E+01 -.786E-12 0.218E+03   -.410E-01 0.000E+00 0.780E+00   0.317E-03 0.293E-12 0.356E-02
   0.103E+02 -.659E-12 -.262E+03   -.100E+02 0.207E-12 0.259E+03   -.226E+00 0.000E+00 0.333E+01   -.406E-02 -.304E-12 0.120E-02
   0.115E+02 -.154E+02 -.147E+03   -.110E+02 0.156E+02 0.146E+03   -.861E+00 -.152E+00 0.312E+00   0.386E-02 -.509E-02 0.140E-02
   0.115E+02 0.154E+02 -.147E+03   -.110E+02 -.156E+02 0.146E+03   -.861E+00 0.152E+00 0.312E+00   0.386E-02 0.509E-02 0.140E-02
   -.105E+02 0.367E+02 -.303E+03   0.136E+02 -.359E+02 0.297E+03   -.290E+01 -.917E+00 0.603E+01   -.596E-03 -.167E-01 0.469E-02
   -.105E+02 -.367E+02 -.303E+03   0.136E+02 0.359E+02 0.297E+03   -.290E+01 0.917E+00 0.603E+01   -.596E-03 0.167E-01 0.469E-02
   -.103E+01 0.266E+02 -.366E+03   0.551E+00 -.241E+02 0.365E+03   0.563E+00 -.254E+01 0.943E+00   -.164E-01 -.160E-01 0.847E-03
   -.103E+01 -.266E+02 -.366E+03   0.551E+00 0.241E+02 0.365E+03   0.563E+00 0.254E+01 0.943E+00   -.164E-01 0.160E-01 0.847E-03
   0.414E+02 0.221E+02 0.732E+03   -.423E+02 -.205E+02 -.736E+03   0.106E+01 -.220E+01 0.388E+01   -.236E-01 0.856E-01 -.192E+00
   0.414E+02 -.221E+02 0.732E+03   -.423E+02 0.205E+02 -.736E+03   0.106E+01 0.220E+01 0.388E+01   -.236E-01 -.856E-01 -.192E+00
   -.340E+02 0.504E+02 0.655E+03   0.352E+02 -.494E+02 -.660E+03   -.101E+01 -.914E+00 0.447E+01   -.378E-01 0.796E-01 0.236E+00
   -.340E+02 -.504E+02 0.655E+03   0.352E+02 0.494E+02 -.660E+03   -.101E+01 0.914E+00 0.447E+01   -.378E-01 -.796E-01 0.236E+00
   0.144E+03 0.149E-11 -.588E+02   -.145E+03 -.646E-13 0.583E+02   0.629E+00 0.000E+00 0.515E+00   -.222E-01 0.206E-12 -.552E-01
   0.536E+02 0.212E-11 -.803E+03   -.540E+02 0.121E-12 0.803E+03   0.501E+00 0.000E+00 -.392E+00   -.169E-02 -.197E-11 -.654E-02
   0.723E+02 -.919E+02 -.279E+03   -.726E+02 0.928E+02 0.278E+03   0.187E+00 -.107E+01 0.896E+00   -.234E-01 -.293E-01 0.202E-01
   0.723E+02 0.919E+02 -.279E+03   -.726E+02 -.928E+02 0.278E+03   0.187E+00 0.107E+01 0.896E+00   -.234E-01 0.293E-01 0.202E-01
   0.544E+02 -.116E-11 0.187E+03   -.545E+02 -.291E-11 -.192E+03   0.229E-01 0.000E+00 0.572E+01   0.121E-01 -.334E-12 0.494E-01
   0.582E+02 0.198E-11 0.679E+03   -.591E+02 -.204E-13 -.681E+03   0.104E+01 0.000E+00 0.131E+01   -.397E-02 -.949E-12 -.238E-02
   -.349E+02 -.726E+02 0.268E+03   0.345E+02 0.724E+02 -.269E+03   0.453E+00 0.104E+00 0.687E+00   0.560E-01 0.104E+00 -.480E-02
   -.349E+02 0.726E+02 0.268E+03   0.345E+02 -.724E+02 -.269E+03   0.453E+00 -.104E+00 0.687E+00   0.560E-01 -.104E+00 -.480E-02
   0.183E+02 -.118E+03 -.857E+03   -.174E+02 0.140E+03 0.895E+03   -.820E+00 -.219E+02 -.379E+02   -.175E-01 -.142E-01 0.145E-01
   0.183E+02 0.118E+03 -.857E+03   -.174E+02 -.140E+03 0.895E+03   -.820E+00 0.219E+02 -.379E+02   -.175E-01 0.142E-01 0.145E-01
   -.544E+02 0.284E+03 -.543E+03   0.594E+02 -.318E+03 0.559E+03   -.515E+01 0.344E+02 -.160E+02   0.271E-02 -.140E-01 -.107E-02
   -.544E+02 -.284E+03 -.543E+03   0.594E+02 0.318E+03 0.559E+03   -.515E+01 -.344E+02 -.160E+02   0.271E-02 0.140E-01 -.107E-02
   0.205E+03 0.518E+02 -.169E+03   -.242E+03 -.556E+02 0.152E+03   0.372E+02 0.385E+01 0.171E+02   -.192E-01 0.123E-01 0.117E-01
   0.205E+03 -.518E+02 -.169E+03   -.242E+03 0.556E+02 0.152E+03   0.372E+02 -.385E+01 0.171E+02   -.192E-01 -.123E-01 0.117E-01
   -.430E+02 -.140E+03 -.643E+03   0.474E+02 0.163E+03 0.667E+03   -.442E+01 -.226E+02 -.238E+02   -.250E-02 -.205E-01 -.818E-02
   -.430E+02 0.140E+03 -.643E+03   0.474E+02 -.163E+03 0.667E+03   -.442E+01 0.226E+02 -.238E+02   -.250E-02 0.205E-01 -.818E-02
   -.129E+03 0.219E+03 -.511E+03   0.147E+03 -.253E+03 0.515E+03   -.175E+02 0.345E+02 -.463E+01   -.751E-02 -.396E-02 -.189E-01
   -.129E+03 -.219E+03 -.511E+03   0.147E+03 0.253E+03 0.515E+03   -.175E+02 -.345E+02 -.463E+01   -.751E-02 0.396E-02 -.189E-01
   0.252E+03 0.172E+02 -.157E+03   -.292E+03 -.219E+02 0.131E+03   0.403E+02 0.473E+01 0.259E+02   -.146E-01 -.254E-01 -.120E-01
   0.252E+03 -.172E+02 -.157E+03   -.292E+03 0.219E+02 0.131E+03   0.403E+02 -.473E+01 0.259E+02   -.146E-01 0.254E-01 -.120E-01
   -.179E+03 -.561E+02 0.711E+02   0.209E+03 0.661E+02 -.113E+03   -.302E+02 -.100E+02 0.418E+02   0.553E-03 -.996E-02 0.138E-01
   -.179E+03 0.561E+02 0.711E+02   0.209E+03 -.661E+02 -.113E+03   -.302E+02 0.100E+02 0.418E+02   0.553E-03 0.996E-02 0.138E-01
   -.183E+03 -.444E+02 -.446E+02   0.214E+03 0.570E+02 0.102E+02   -.316E+02 -.126E+02 0.345E+02   0.735E-02 0.385E-02 0.627E-02
   -.183E+03 0.444E+02 -.446E+02   0.214E+03 -.570E+02 0.102E+02   -.316E+02 0.126E+02 0.345E+02   0.735E-02 -.385E-02 0.627E-02
   0.815E+02 0.786E-12 -.550E+03   -.576E+02 0.776E-12 0.559E+03   -.238E+02 0.000E+00 -.897E+01   -.475E-02 -.129E-11 -.265E-01
   0.267E+02 0.488E+02 0.280E+01   -.105E+02 -.141E+02 0.126E+02   -.162E+02 -.347E+02 -.153E+02   0.446E-01 -.553E-01 -.434E-01
   0.267E+02 -.488E+02 0.280E+01   -.105E+02 0.141E+02 0.126E+02   -.162E+02 0.347E+02 -.153E+02   0.446E-01 0.553E-01 -.434E-01
   -.846E+02 -.310E+02 -.743E+03   0.896E+02 0.114E+02 0.772E+03   -.489E+01 0.197E+02 -.298E+02   -.512E-02 -.387E-01 0.139E-01
   -.846E+02 0.310E+02 -.743E+03   0.896E+02 -.114E+02 0.772E+03   -.489E+01 -.197E+02 -.298E+02   -.512E-02 0.387E-01 0.139E-01
   -.538E+02 0.103E+03 -.696E+03   0.395E+02 -.717E+02 0.713E+03   0.143E+02 -.313E+02 -.173E+02   0.392E-01 0.288E-01 -.181E-01
   -.538E+02 -.103E+03 -.696E+03   0.395E+02 0.717E+02 0.713E+03   0.143E+02 0.313E+02 -.173E+02   0.392E-01 -.288E-01 -.181E-01
   -.228E+02 0.199E+02 0.152E+03   0.168E+02 -.147E+02 -.193E+03   0.596E+01 -.533E+01 0.410E+02   -.628E-01 -.675E-01 -.563E-01
   -.228E+02 -.199E+02 0.152E+03   0.168E+02 0.147E+02 -.193E+03   0.596E+01 0.533E+01 0.410E+02   -.628E-01 0.675E-01 -.563E-01
   -.476E+02 0.103E-11 0.462E+03   0.403E+02 -.112E-12 -.505E+03   0.737E+01 0.000E+00 0.437E+02   -.716E-01 -.253E-12 -.708E-01
   -.137E+03 -.216E+03 0.895E+03   0.153E+03 0.255E+03 -.919E+03   -.163E+02 -.391E+02 0.244E+02   0.779E-01 0.253E+00 -.428E-01
   -.137E+03 0.216E+03 0.895E+03   0.153E+03 -.255E+03 -.919E+03   -.163E+02 0.391E+02 0.244E+02   0.779E-01 -.253E+00 -.428E-01
   -.344E+01 0.316E+03 0.727E+03   0.102E+02 -.357E+03 -.731E+03   -.687E+01 0.405E+02 0.387E+01   -.353E-01 0.227E+00 -.466E-01
   -.344E+01 -.316E+03 0.727E+03   0.102E+02 0.357E+03 -.731E+03   -.687E+01 -.405E+02 0.387E+01   -.353E-01 -.227E+00 -.466E-01
   -.174E+03 -.107E+03 0.997E+03   0.205E+03 0.126E+03 -.103E+04   -.313E+02 -.194E+02 0.321E+02   -.153E+00 0.614E-01 0.511E-01
   -.174E+03 0.107E+03 0.997E+03   0.205E+03 -.126E+03 -.103E+04   -.313E+02 0.194E+02 0.321E+02   -.153E+00 -.614E-01 0.511E-01
   0.311E+03 -.145E+02 0.867E+03   -.356E+03 0.204E+02 -.884E+03   0.457E+02 -.595E+01 0.174E+02   0.213E+00 0.943E-01 -.116E-01
   0.311E+03 0.145E+02 0.867E+03   -.356E+03 -.204E+02 -.884E+03   0.457E+02 0.595E+01 0.174E+02   0.213E+00 -.943E-01 -.116E-01
   0.632E+02 0.171E+03 0.907E+03   -.818E+02 -.200E+03 -.937E+03   0.186E+02 0.294E+02 0.300E+02   -.135E+00 -.166E-01 -.498E-01
   0.632E+02 -.171E+03 0.907E+03   -.818E+02 0.200E+03 -.937E+03   0.186E+02 -.294E+02 0.300E+02   -.135E+00 0.166E-01 -.498E-01
   -.199E+03 0.215E+03 0.499E+03   0.229E+03 -.239E+03 -.485E+03   -.305E+02 0.240E+02 -.146E+02   0.174E+00 0.342E-01 0.129E+00
   -.199E+03 -.215E+03 0.499E+03   0.229E+03 0.239E+03 -.485E+03   -.305E+02 -.240E+02 -.146E+02   0.174E+00 -.342E-01 0.129E+00
   0.361E+01 -.139E+03 0.261E+03   0.175E+01 0.158E+03 -.229E+03   -.545E+01 -.192E+02 -.325E+02   -.311E-01 0.150E-01 -.236E+00
   0.361E+01 0.139E+03 0.261E+03   0.175E+01 -.158E+03 -.229E+03   -.545E+01 0.192E+02 -.325E+02   -.311E-01 -.150E-01 -.236E+00
   0.117E+03 0.127E+01 0.284E+03   -.136E+03 0.100E+02 -.258E+03   0.190E+02 -.114E+02 -.264E+02   -.164E+00 0.135E+00 0.204E+00
   0.117E+03 -.127E+01 0.284E+03   -.136E+03 -.100E+02 -.258E+03   0.190E+02 0.114E+02 -.264E+02   -.164E+00 -.135E+00 0.204E+00
   -.762E+01 0.411E-12 -.790E+03   -.166E+02 0.238E-12 0.766E+03   0.241E+02 0.000E+00 0.244E+02   -.436E-01 -.121E-11 0.483E-02
   0.520E+02 0.836E-12 -.859E+03   -.498E+02 -.711E-12 0.830E+03   -.214E+01 0.000E+00 0.280E+02   0.259E-01 0.107E-11 0.449E-01
   -.694E+02 -.672E-12 -.833E+03   0.472E+02 0.949E-12 0.802E+03   0.221E+02 0.000E+00 0.304E+02   0.138E-01 0.142E-11 0.638E-01
   0.817E+01 0.700E+02 0.246E+03   -.149E+02 -.535E+02 -.217E+03   0.673E+01 -.167E+02 -.288E+02   -.715E-01 0.889E-01 0.165E-01
   0.817E+01 -.700E+02 0.246E+03   -.149E+02 0.535E+02 -.217E+03   0.673E+01 0.167E+02 -.288E+02   -.715E-01 -.889E-01 0.165E-01
   0.864E+02 0.319E+02 -.780E+03   -.111E+03 -.324E+02 0.756E+03   0.243E+02 0.540E+00 0.243E+02   -.720E-02 0.353E-01 0.674E-02
   0.864E+02 -.319E+02 -.780E+03   -.111E+03 0.324E+02 0.756E+03   0.243E+02 -.540E+00 0.243E+02   -.720E-02 -.353E-01 0.674E-02
   0.411E+02 -.581E+01 -.792E+03   -.404E+02 0.343E+02 0.772E+03   -.662E+00 -.283E+02 0.197E+02   -.689E-02 0.246E-02 0.357E-02
   0.411E+02 0.581E+01 -.792E+03   -.404E+02 -.343E+02 0.772E+03   -.662E+00 0.283E+02 0.197E+02   -.689E-02 -.246E-02 0.357E-02
   -.238E+02 0.212E+02 0.351E+03   0.290E+02 0.657E+01 -.331E+03   -.520E+01 -.277E+02 -.202E+02   0.116E+00 0.121E+00 -.222E-02
   -.238E+02 -.212E+02 0.351E+03   0.290E+02 -.657E+01 -.331E+03   -.520E+01 0.277E+02 -.202E+02   0.116E+00 -.121E+00 -.222E-02
   0.385E+02 -.181E-11 -.406E+03   -.601E+01 -.495E-11 0.405E+03   -.326E+02 0.000E+00 0.111E+01   0.809E-03 0.100E-11 0.236E-01
   0.335E+02 -.138E-12 0.949E+00   -.343E+02 0.718E-13 -.738E+01   0.757E+00 0.000E+00 0.630E+01   -.105E-02 -.153E-12 -.131E-02
   0.773E+02 0.699E-13 -.120E+03   -.844E+02 0.105E-12 0.124E+03   0.693E+01 0.000E+00 -.333E+01   0.146E-02 -.236E-12 -.260E-02
   0.667E+02 0.205E+02 0.295E+02   -.742E+02 -.215E+02 -.314E+02   0.726E+01 0.832E+00 0.180E+01   0.882E-02 -.851E-02 -.612E-02
   0.667E+02 -.205E+02 0.295E+02   -.742E+02 0.215E+02 -.314E+02   0.726E+01 -.832E+00 0.180E+01   0.882E-02 0.851E-02 -.612E-02
   -.142E+02 0.894E+02 0.420E+01   0.173E+02 -.972E+02 -.472E+01   -.298E+01 0.771E+01 0.603E+00   0.363E-02 -.356E-02 -.106E-01
   -.142E+02 -.894E+02 0.420E+01   0.173E+02 0.972E+02 -.472E+01   -.298E+01 -.771E+01 0.603E+00   0.363E-02 0.356E-02 -.106E-01
   -.556E+02 -.453E+02 -.647E+02   0.613E+02 0.483E+02 0.609E+02   -.570E+01 -.304E+01 0.379E+01   -.496E-03 -.400E-02 0.237E-02
   -.556E+02 0.453E+02 -.647E+02   0.613E+02 -.483E+02 0.609E+02   -.570E+01 0.304E+01 0.379E+01   -.496E-03 0.400E-02 0.237E-02
   0.253E+02 -.378E+02 -.954E+02   -.318E+02 0.410E+02 0.935E+02   0.646E+01 -.308E+01 0.188E+01   -.147E-02 -.457E-02 0.186E-02
   0.253E+02 0.378E+02 -.954E+02   -.318E+02 -.410E+02 0.935E+02   0.646E+01 0.308E+01 0.188E+01   -.147E-02 0.457E-02 0.186E-02
   -.691E+02 0.375E+02 -.768E+02   0.767E+02 -.379E+02 0.741E+02   -.760E+01 0.356E+00 0.271E+01   0.140E-02 0.768E-03 -.782E-03
   -.691E+02 -.375E+02 -.768E+02   0.767E+02 0.379E+02 0.741E+02   -.760E+01 -.356E+00 0.271E+01   0.140E-02 -.768E-03 -.782E-03
   0.104E+02 0.864E+02 -.105E+03   -.138E+02 -.939E+02 0.104E+03   0.362E+01 0.750E+01 0.400E+00   0.810E-03 -.155E-02 -.112E-02
   0.104E+02 -.864E+02 -.105E+03   -.138E+02 0.939E+02 0.104E+03   0.362E+01 -.750E+01 0.400E+00   0.810E-03 0.155E-02 -.112E-02
   0.143E+02 0.685E+02 -.237E+02   -.157E+02 -.754E+02 0.275E+02   0.143E+01 0.691E+01 -.378E+01   -.617E-02 -.439E-02 -.897E-02
   0.143E+02 -.685E+02 -.237E+02   -.157E+02 0.754E+02 0.275E+02   0.143E+01 -.691E+01 -.378E+01   -.617E-02 0.439E-02 -.897E-02
   -.372E+02 -.500E+02 -.406E+02   0.409E+02 0.552E+02 0.460E+02   -.375E+01 -.527E+01 -.539E+01   -.774E-02 -.927E-02 -.298E-02
   -.372E+02 0.500E+02 -.406E+02   0.409E+02 -.552E+02 0.460E+02   -.375E+01 0.527E+01 -.539E+01   -.774E-02 0.927E-02 -.298E-02
   0.534E+02 -.321E-12 -.118E+01   -.595E+02 -.116E-13 0.654E+01   0.615E+01 0.000E+00 -.542E+01   -.105E-01 0.343E-13 -.114E-01
   -.762E+02 -.676E-12 0.313E+02   0.837E+02 -.204E-13 -.278E+02   -.744E+01 0.000E+00 -.348E+01   -.540E-02 -.640E-13 -.648E-02
   0.621E+01 0.921E-13 -.215E+03   -.702E+01 0.545E-13 0.223E+03   0.792E+00 0.000E+00 -.824E+01   -.337E-02 -.166E-12 -.831E-04
   -.802E+02 -.172E-12 -.111E+03   0.878E+02 -.441E-14 0.110E+03   -.754E+01 0.000E+00 0.162E+01   -.194E-02 -.202E-12 0.146E-02
   0.759E+02 -.655E-13 -.146E+03   -.814E+02 -.312E-12 0.152E+03   0.539E+01 0.000E+00 -.617E+01   0.612E-03 0.168E-12 0.358E-02
   0.139E+02 0.885E-13 -.220E+03   -.168E+02 -.832E-14 0.229E+03   0.290E+01 0.000E+00 -.823E+01   0.141E-02 0.185E-12 0.477E-02
   0.249E+02 0.655E-13 -.223E+03   -.264E+02 -.676E-13 0.231E+03   0.166E+01 0.000E+00 -.806E+01   0.149E-02 0.154E-12 0.223E-02
   -.973E+02 -.531E-14 -.138E+03   0.106E+03 0.664E-12 0.138E+03   -.873E+01 0.000E+00 0.367E+00   -.892E-03 0.183E-12 0.657E-02
   -.323E+02 0.873E+01 0.795E+02   0.376E+02 -.764E+01 -.820E+02   -.519E+01 -.121E+01 0.258E+01   -.239E-01 0.184E-01 0.984E-02
   -.323E+02 -.873E+01 0.795E+02   0.376E+02 0.764E+01 -.820E+02   -.519E+01 0.121E+01 0.258E+01   -.239E-01 -.184E-01 0.984E-02
   0.236E+02 0.642E+02 0.104E+03   -.267E+02 -.702E+02 -.108E+03   0.304E+01 0.601E+01 0.379E+01   -.131E-01 0.148E-01 0.321E-02
   0.236E+02 -.642E+02 0.104E+03   -.267E+02 0.702E+02 -.108E+03   0.304E+01 -.601E+01 0.379E+01   -.131E-01 -.148E-01 0.321E-02
   -.321E+02 0.612E+02 -.192E+03   0.357E+02 -.673E+02 0.196E+03   -.361E+01 0.616E+01 -.443E+01   0.167E-02 -.813E-03 0.296E-02
   -.321E+02 -.612E+02 -.192E+03   0.357E+02 0.673E+02 0.196E+03   -.361E+01 -.616E+01 -.443E+01   0.167E-02 0.813E-03 0.296E-02
   0.182E+01 -.381E+02 -.161E+03   -.446E+00 0.447E+02 0.164E+03   -.142E+01 -.642E+01 -.257E+01   -.857E-04 -.214E-02 0.115E-02
   0.182E+01 0.381E+02 -.161E+03   -.446E+00 -.447E+02 0.164E+03   -.142E+01 0.642E+01 -.257E+01   -.857E-04 0.214E-02 0.115E-02
   0.628E+02 0.517E+02 -.121E+03   -.690E+02 -.574E+02 0.121E+03   0.586E+01 0.545E+01 0.657E+00   0.248E-02 0.158E-02 0.406E-03
   0.628E+02 -.517E+02 -.121E+03   -.690E+02 0.574E+02 0.121E+03   0.586E+01 -.545E+01 0.657E+00   0.248E-02 -.158E-02 0.406E-03
   -.444E+02 0.219E+02 -.205E+03   0.494E+02 -.240E+02 0.212E+03   -.493E+01 0.206E+01 -.650E+01   -.131E-02 -.782E-03 0.691E-03
   -.444E+02 -.219E+02 -.205E+03   0.494E+02 0.240E+02 0.212E+03   -.493E+01 -.206E+01 -.650E+01   -.131E-02 0.782E-03 0.691E-03
   -.238E+02 0.789E+02 0.764E+02   0.269E+02 -.866E+02 -.774E+02   -.294E+01 0.749E+01 0.875E+00   0.136E-01 0.111E-01 0.204E-02
   -.238E+02 -.789E+02 0.764E+02   0.269E+02 0.866E+02 -.774E+02   -.294E+01 -.749E+01 0.875E+00   0.136E-01 -.111E-01 0.204E-02
   0.249E+02 0.333E+01 0.122E+03   -.302E+02 -.360E+01 -.126E+03   0.516E+01 0.248E+00 0.409E+01   0.427E-01 0.208E-01 0.106E-01
   0.249E+02 -.333E+01 0.122E+03   -.302E+02 0.360E+01 -.126E+03   0.516E+01 -.248E+00 0.409E+01   0.427E-01 -.208E-01 0.106E-01
   0.144E+01 -.850E-13 -.449E+02   -.894E+00 -.129E-11 0.497E+02   -.492E+00 0.000E+00 -.505E+01   0.808E-03 0.160E-13 0.270E-02
   0.497E+02 0.106E-12 0.174E+02   -.543E+02 -.778E-12 -.240E+02   0.454E+01 0.000E+00 0.667E+01   0.271E-02 0.135E-12 0.827E-03
 -----------------------------------------------------------------------------------------------
   0.759E+01 -.277E-10 -.238E+03   0.341E-12 -.334E-12 0.100E-11   -.660E+01 0.000E+00 0.238E+03   -.102E+01 0.474E-11 -.195E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39444      8.02780      1.63732         0.050167      0.000000     -0.143730
      4.29369      8.02780      5.43261         0.030960      0.000000     -0.012399
      5.39380     13.02222      4.20857         0.021213     -0.007664      0.105792
      5.39380      3.03338      4.20857         0.021213      0.007664      0.105792
      1.13852      0.00000      4.75087        -0.025654      0.000000      0.124130
      2.19466      0.00000     -0.14236        -0.038227      0.000000     -0.100644
      3.00742      5.61931      1.10031        -0.009663     -0.030076     -0.001439
      3.00742     10.43629      1.10031        -0.009663      0.030076     -0.001439
      9.52032     11.90626      2.81380        -0.011028     -0.050585     -0.097062
      9.52032      4.14934      2.81380        -0.011028      0.050585     -0.097062
      1.24612     11.89021      8.50218        -0.093063     -0.000495     -0.021757
      1.24612      4.16539      8.50218        -0.093063      0.000495     -0.021757
      7.64731      0.00000      9.13407         0.043289      0.000000      0.031168
      3.17997      8.02780      9.04641         0.007856      0.000000     -0.136422
      5.35132     12.79886      7.95609        -0.182355      0.173125      0.054888
      5.35132      3.25674      7.95609        -0.182355     -0.173125      0.054888
      8.44474     13.36325      7.27615         0.163507     -0.075875      0.086947
      8.44474      2.69235      7.27615         0.163507      0.075875      0.086947
      3.48912     10.82139      7.55614         0.059604     -0.076076      0.002153
      3.48912      5.23421      7.55614         0.059604      0.076076      0.002153
      9.38332      5.56785      0.53317         0.082086     -0.497171     -0.118034
      9.38332     10.48775      0.53317         0.082086      0.497171     -0.118034
      4.57498      2.73571      1.09713         0.055810      0.098208     -0.450991
      4.57498     13.31989      1.09713         0.055810     -0.098208     -0.450991
      1.05939      8.02780      5.40722         0.033963      0.000000     -0.038926
      8.20712      8.02780      9.89503         0.046452      0.000000     -0.008772
      3.73006     14.38765      7.06420        -0.188200     -0.235551     -0.067908
      3.73006      1.66795      7.06420        -0.188200      0.235551     -0.067908
      6.96698      0.00000      4.68814        -0.095412      0.000000      0.210621
     -0.17009      0.00000      2.01567         0.112679      0.000000      0.108480
      5.53526      6.06460      3.60986         0.017298      0.047371     -0.005340
      5.53526      9.99100      3.60986         0.017298     -0.047371     -0.005340
      3.38640     11.64597      8.82239         0.054868     -0.033805      0.010487
      3.38640      4.40963      8.82239         0.054868      0.033805      0.010487
      8.91775     12.10043      7.98719        -0.137201      0.162344     -0.075451
      8.91775      3.95517      7.98719        -0.137201     -0.162344     -0.075451
      7.00681     13.19177      6.94370         0.147281      0.131154     -0.123368
      7.00681      2.86383      6.94370         0.147281     -0.131154     -0.123368
      8.55196     14.47282      8.33288        -0.060085      0.006876     -0.013208
      8.55196      1.58278      8.33288        -0.060085     -0.006876     -0.013208
      3.92169      9.43434      7.92545         0.027200      0.051032     -0.039956
      3.92169      6.62126      7.92545         0.027200     -0.051032     -0.039956
      2.12644     10.83311      6.96619         0.075585      0.024796     -0.000994
      2.12644      5.22249      6.96619         0.075585     -0.024796     -0.000994
      9.29849     13.68573      6.15423        -0.168970      0.045261      0.101775
      9.29849      2.36987      6.15423        -0.168970     -0.045261      0.101775
      4.53511     11.38606      6.68439        -0.146510     -0.047998      0.033693
      4.53511      4.66954      6.68439        -0.146510      0.047998      0.033693
      1.32026      8.02780      8.37443         0.126900      0.000000      0.126453
      8.36735     10.91363      4.34039         0.058068      0.057006      0.078466
      8.36735      5.14197      4.34039         0.058068     -0.057006      0.078466
      1.44300     13.82924      9.08088         0.120438      0.048145     -0.011096
      1.44300      2.22636      9.08088         0.120438     -0.048145     -0.011096
      6.36281     11.18115      8.98928         0.048110     -0.071635     -0.034540
      6.36281      4.87445      8.98928         0.048110      0.071635     -0.034540
      1.58971     11.01460      3.96176        -0.014286     -0.134283      0.083908
      1.58971      5.04100      3.96176        -0.014286      0.134283      0.083908
      2.88255      8.02780      2.43679         0.047181      0.000000      0.005459
      4.98021      3.96977      0.40539        -0.148853     -0.175877      0.166154
      4.98021     12.08583      0.40539        -0.148853      0.175877      0.166154
      0.05565      4.06743      0.75674        -0.111225      0.544078      0.021038
      0.05565     11.98817      0.75674        -0.111225     -0.544078      0.021038
      0.79741      6.13018     -0.36927        -0.079142     -0.030874      0.189894
      0.79741      9.92542     -0.36927        -0.079142      0.030874      0.189894
      8.00679      5.81859      0.08030         0.201742      0.016168      0.098877
      8.00679     10.23701      0.08030         0.201742     -0.016168      0.098877
      3.90659      1.78273      0.20090        -0.079507      0.041833      0.096184
      3.90659     14.27287      0.20090        -0.079507     -0.041833      0.096184
      5.75383      2.08499      1.76181        -0.029774      0.027960      0.110931
      5.75383     13.97061      1.76181        -0.029774     -0.027960      0.110931
      9.55655      6.11139      1.97361        -0.076397      0.039944     -0.082326
      9.55655      9.94421      1.97361        -0.076397     -0.039944     -0.082326
      3.60871      3.11415      2.23801        -0.121507      0.032086      0.209522
      3.60871     12.94145      2.23801        -0.121507     -0.032086      0.209522
      4.76337      8.02780     10.44284        -0.108655      0.000000     -0.024209
      6.18051      0.00000     10.61577         0.177143      0.000000     -0.180812
     -0.56855      0.00000     10.61306        -0.089892      0.000000      0.041930
      1.28230      2.54598      3.10516        -0.092285     -0.112416     -0.024592
      1.28230     13.50962      3.10516        -0.092285      0.112416     -0.024592
      5.54754     13.56021      9.81697         0.072915      0.077322      0.140888
      5.54754      2.49539      9.81697         0.072915     -0.077322      0.140888
      0.76665     10.58603      9.98690         0.036933      0.225155     -0.049416
      0.76665      5.46957      9.98690         0.036933     -0.225155     -0.049416
      7.93805      2.75586      2.83374         0.136058      0.177621      0.150291
      7.93805     13.29974      2.83374         0.136058     -0.177621      0.150291
      5.94826      0.00000      8.12577        -0.035338      0.000000     -0.092680
      1.18866      8.02780      7.35481         0.004894      0.000000     -0.108421
      0.42730      8.02780      8.80103        -0.091778      0.000000     -0.039107
      7.40970     10.79026      4.09648        -0.127551     -0.105297     -0.067399
      7.40970      5.26534      4.09648        -0.127551      0.105297     -0.067399
      8.70345      9.99995      4.26593         0.119850     -0.021318      0.058200
      8.70345      6.05565      4.26593         0.119850      0.021318      0.058200
      2.18638     14.24458      8.55769        -0.036549     -0.141516     -0.052179
      2.18638      1.81102      8.55769        -0.036549      0.141516     -0.052179
      0.58103     14.25260      8.80415        -0.026271      0.123805      0.021495
      0.58103      1.80300      8.80415        -0.026271     -0.123805      0.021495
      7.28600     11.11230      8.65151         0.026018      0.036705     -0.034832
      7.28600      4.94330      8.65151         0.026018     -0.036705     -0.034832
      5.95657     10.29568      8.93135         0.124278      0.030975     -0.064824
      5.95657      5.75992      8.93135         0.124278     -0.030975     -0.064824
      1.42049     10.17510      4.44883         0.019300      0.051836     -0.101757
      1.42049      5.88050      4.44883         0.019300     -0.051836     -0.101757
      2.01925     11.60633      4.60212        -0.045742     -0.001961     -0.013511
      2.01925      4.44927      4.60212        -0.045742      0.001961     -0.013511
      2.17808      8.02780      3.11540         0.025669      0.000000     -0.095566
      3.74621      8.02780      2.89120         0.008388      0.000000     -0.048521
      4.68391      8.02780     11.41645        -0.037636      0.000000     -0.037106
      5.73828      8.02780     10.24661         0.070260      0.000000     -0.065871
      5.29381      0.00000      8.85693        -0.101003      0.000000     -0.183587
     -0.86349      0.00000     11.53091        -0.065295      0.000000      0.308170
      5.99698      0.00000     11.56881         0.171703      0.000000     -0.136499
      0.39536      0.00000     10.59460         0.420602      0.000000     -0.014881
      2.19182      2.74527      2.64281         0.069072     -0.065285      0.051697
      2.19182     13.31033      2.64281         0.069072      0.065285      0.051697
      0.90372      1.77389      2.61718        -0.048061      0.000654     -0.146977
      0.90372     14.28171      2.61718        -0.048061     -0.000654     -0.146977
      5.97891     12.86705     10.34659         0.004431      0.063858      0.087924
      5.97891      3.18855     10.34659         0.004431     -0.063858      0.087924
      5.77252     14.46731     10.19260        -0.032056      0.148385      0.067185
      5.77252      1.58829     10.19260        -0.032056     -0.148385      0.067185
      0.05784      9.90602      9.91840        -0.273481     -0.234001      0.038906
      0.05784      6.14958      9.91840        -0.273481      0.234001      0.038906
      1.33003     10.33006     10.73569         0.080485     -0.016391      0.103993
      1.33003      5.72554     10.73569         0.080485      0.016391      0.103993
      8.29399      1.84980      2.72612         0.157056     -0.172182     -0.066144
      8.29399     14.20580      2.72612         0.157056      0.172182     -0.066144
      7.12988      2.70404      2.20995        -0.028513      0.025820     -0.099935
      7.12988     13.35156      2.20995        -0.028513     -0.025820     -0.099935
      7.08323      0.00000      5.97319         0.064878      0.000000     -0.217391
      5.39460      0.00000      7.31057         0.024040      0.000000      0.116630
 -----------------------------------------------------------------------------------
    total drift:                               -0.019698     -0.000000     -0.015407


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.2039858798 eV

  energy  without entropy=     -670.1652241540  energy(sigma->0) =     -670.18460502
 
 d Force = 0.7517576E-01[ 0.460E-01, 0.104E+00]  d Energy = 0.7520810E-01-0.323E-04
 d Force = 0.1994876E+02[ 0.203E+02, 0.196E+02]  d Ewald  = 0.1994933E+02-0.568E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3440337E+00  (-0.1503820E+02)
 number of electron     559.9999905 magnetization 
 augmentation part       34.6107974 magnetization 

  free energy =  -0.661661914555E+03  energy without entropy=  -0.661622328736E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3480580E+00  (-0.4022669E+00)
 number of electron     559.9999904 magnetization 
 augmentation part       34.6816683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8218
  0.8218

  free energy =  -0.662009972519E+03  energy without entropy=  -0.661980706673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.3712380E-01  (-0.8189855E-01)
 number of electron     559.9999904 magnetization 
 augmentation part       34.4795151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5632
  0.8164  0.3100

  free energy =  -0.662047096319E+03  energy without entropy=  -0.662005344826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4317066E-01  (-0.8756838E-01)
 number of electron     559.9999904 magnetization 
 augmentation part       34.6373634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  1.0854  1.0854  0.1750

  free energy =  -0.662003925664E+03  energy without entropy=  -0.661973440054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1112971E-01  (-0.2586140E-01)
 number of electron     559.9999904 magnetization 
 augmentation part       34.6995295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  1.5940  1.0795  0.2044  0.3280

  free energy =  -0.662015055377E+03  energy without entropy=  -0.662006582644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2983797E-01  (-0.3958528E-02)
 number of electron     559.9999904 magnetization 
 augmentation part       34.6099343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9454
  2.2484  0.9853  0.9853  0.2023  0.3057

  free energy =  -0.661985217410E+03  energy without entropy=  -0.661950404773E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3993429E-03  (-0.3701981E-02)
 number of electron     559.9999904 magnetization 
 augmentation part       34.5818928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9714
  2.4831  1.0119  1.0119  0.8136  0.2012  0.3068

  free energy =  -0.661984818067E+03  energy without entropy=  -0.661943292971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.4663622E-03  (-0.1046049E-02)
 number of electron     559.9999904 magnetization 
 augmentation part       34.6107018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9735
  2.4535  1.0828  1.0828  0.8428  0.8428  0.2011  0.3083

  free energy =  -0.661984351704E+03  energy without entropy=  -0.661948474513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.4386377E-05  (-0.1204385E-03)
 number of electron     559.9999904 magnetization 
 augmentation part       34.6107018 magnetization 

  free energy =  -0.661984356091E+03  energy without entropy=  -0.661943346746E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3697       2 -39.1118       3 -38.4642       4 -38.4642       5 -39.6088
       6 -37.6744       7 -37.1303       8 -37.1303       9 -41.7193      10 -41.7193
      11 -44.6777      12 -44.6777      13 -44.4826      14 -45.1468      15 -44.2871
      16 -44.2871      17 -99.7346      18 -99.7346      19-100.1439      20-100.1439
      21 -95.9059      22 -95.9059      23 -96.0326      24 -96.0326      25 -97.0153
      26 -98.1090      27 -97.9208      28 -97.9208      29 -99.2938      30 -96.4005
      31 -95.9043      32 -95.9043      33 -79.7047      34 -79.7047      35 -79.4332
      36 -79.4332      37 -79.6090      38 -79.6090      39 -79.4640      40 -79.4640
      41 -79.9769      42 -79.9769      43 -79.7236      44 -79.7236      45 -78.8280
      46 -78.8280      47 -79.5909      48 -79.5909      49 -79.9537      50 -78.0939
      51 -78.0939      52 -80.2143      53 -80.2143      54 -80.4566      55 -80.4566
      56 -78.4897      57 -78.4897      58 -77.8304      59 -75.3365      60 -75.3365
      61 -75.6495      62 -75.6495      63 -75.4915      64 -75.4915      65 -75.4564
      66 -75.4564      67 -75.5158      68 -75.5158      69 -75.9234      70 -75.9234
      71 -75.7668      72 -75.7668      73 -76.0531      74 -76.0531      75 -81.4526
      76 -78.9370      77 -81.5576      78 -77.6911      79 -77.6911      80 -80.3005
      81 -80.3005      82 -81.1805      83 -81.1805      84 -77.4813      85 -77.4813
      86 -80.4119      87 -42.4026      88 -43.4774      89 -41.3041      90 -41.3041
      91 -42.0196      92 -42.0196      93 -43.4087      94 -43.4087      95 -43.4893
      96 -43.4893      97 -43.7735      98 -43.7735      99 -44.2818     100 -44.2818
     101 -42.0353     102 -42.0353     103 -42.4597     104 -42.4597     105 -41.6620
     106 -41.8998     107 -45.0710     108 -44.5221     109 -44.1814     110 -45.3463
     111 -43.4756     112 -45.4052     113 -40.1706     114 -40.1706     115 -41.3685
     116 -41.3685     117 -44.1833     118 -44.1833     119 -43.2730     120 -43.2730
     121 -44.3093     122 -44.3093     123 -44.9750     124 -44.9750     125 -41.2848
     126 -41.2848     127 -40.1964     128 -40.1964     129 -42.8483     130 -43.6633
 
 
 
 E-fermi :  -1.7795     XC(G=0):  -4.2363     alpha+bet : -3.1975

 Fermi energy:        -1.7795499350

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3076      2.00000
      2     -31.8484      2.00000
      3     -31.1944      2.00000
      4     -31.1944      2.00000
      5     -30.4010      2.00000
      6     -30.0829      2.00000
      7     -29.8617      2.00000
      8     -29.8603      2.00000
      9     -28.6281      2.00000
     10     -28.6212      2.00000
     11     -27.9948      2.00000
     12     -27.9900      2.00000
     13     -26.2683      2.00000
     14     -25.9214      2.00000
     15     -25.7514      2.00000
     16     -25.7457      2.00000
     17     -25.2056      2.00000
     18     -25.1536      2.00000
     19     -25.0969      2.00000
     20     -24.8536      2.00000
     21     -24.8439      2.00000
     22     -24.8328      2.00000
     23     -24.8302      2.00000
     24     -24.6297      2.00000
     25     -24.6054      2.00000
     26     -24.4813      2.00000
     27     -24.3866      2.00000
     28     -24.3791      2.00000
     29     -24.3783      2.00000
     30     -24.3633      2.00000
     31     -24.1488      2.00000
     32     -24.1483      2.00000
     33     -24.1276      2.00000
     34     -24.1266      2.00000
     35     -24.0984      2.00000
     36     -24.0976      2.00000
     37     -23.7405      2.00000
     38     -23.7372      2.00000
     39     -23.6617      2.00000
     40     -23.6274      2.00000
     41     -23.2090      2.00000
     42     -23.2074      2.00000
     43     -22.7799      2.00000
     44     -22.7796      2.00000
     45     -22.7779      2.00000
     46     -22.5455      2.00000
     47     -22.2608      2.00000
     48     -22.2561      2.00000
     49     -22.0985      2.00000
     50     -22.0970      2.00000
     51     -20.3448      2.00000
     52     -20.3436      2.00000
     53     -20.2014      2.00000
     54     -20.1996      2.00000
     55     -20.1749      2.00000
     56     -20.1695      2.00000
     57     -20.0834      2.00000
     58     -20.0823      2.00000
     59     -20.0136      2.00000
     60     -20.0117      2.00000
     61     -19.7019      2.00000
     62     -19.6965      2.00000
     63     -19.3487      2.00000
     64     -17.6416      2.00000
     65     -17.5316      2.00000
     66     -17.4696      2.00000
     67     -16.5711      2.00000
     68     -16.1999      2.00000
     69     -15.8317      2.00000
     70     -15.7683      2.00000
     71     -15.7466      2.00000
     72     -15.6948      2.00000
     73     -15.5703      2.00000
     74     -15.4127      2.00000
     75     -15.1399      2.00000
     76     -15.1275      2.00000
     77     -14.7576      2.00000
     78     -14.7496      2.00000
     79     -14.6921      2.00000
     80     -14.6905      2.00000
     81     -14.6397      2.00000
     82     -14.6352      2.00000
     83     -14.3171      2.00000
     84     -14.1976      2.00000
     85     -14.1051      2.00000
     86     -13.9996      2.00000
     87     -13.9897      2.00000
     88     -13.9877      2.00000
     89     -13.9031      2.00000
     90     -13.8811      2.00000
     91     -13.6923      2.00000
     92     -13.6368      2.00000
     93     -13.5748      2.00000
     94     -13.5687      2.00000
     95     -13.5589      2.00000
     96     -13.5195      2.00000
     97     -13.4659      2.00000
     98     -13.4605      2.00000
     99     -13.4521      2.00000
    100     -13.3850      2.00000
    101     -13.3674      2.00000
    102     -13.2983      2.00000
    103     -13.2958      2.00000
    104     -13.1476      2.00000
    105     -13.0650      2.00000
    106     -13.0248      2.00000
    107     -12.7628      2.00000
    108     -12.7432      2.00000
    109     -12.6674      2.00000
    110     -12.3807      2.00000
    111     -12.0733      2.00000
    112     -11.9819      2.00000
    113     -11.7430      2.00000
    114     -11.6674      2.00000
    115     -11.6362      2.00000
    116     -11.5831      2.00000
    117     -11.5700      2.00000
    118     -11.5230      2.00000
    119     -11.3798      2.00000
    120     -11.3601      2.00000
    121     -11.1968      2.00000
    122     -11.1430      2.00000
    123     -11.0600      2.00000
    124     -11.0243      2.00000
    125     -10.8500      2.00000
    126     -10.8107      2.00000
    127     -10.7823      2.00000
    128     -10.7673      2.00000
    129     -10.5403      2.00000
    130     -10.5138      2.00000
    131     -10.5037      2.00000
    132     -10.4603      2.00000
    133     -10.3251      2.00000
    134     -10.3228      2.00000
    135     -10.1739      2.00000
    136     -10.1572      2.00000
    137     -10.0196      2.00000
    138      -9.9753      2.00000
    139      -9.8560      2.00000
    140      -9.8442      2.00000
    141      -9.8379      2.00000
    142      -9.7936      2.00000
    143      -9.7834      2.00000
    144      -9.6668      2.00000
    145      -9.6326      2.00000
    146      -9.6033      2.00000
    147      -9.4227      2.00000
    148      -9.4227      2.00000
    149      -9.3004      2.00000
    150      -9.1292      2.00000
    151      -9.1267      2.00000
    152      -8.7886      2.00000
    153      -8.7300      2.00000
    154      -8.5751      2.00000
    155      -8.5544      2.00000
    156      -8.4698      2.00000
    157      -8.4090      2.00000
    158      -8.3877      2.00000
    159      -8.3051      2.00000
    160      -8.2924      2.00000
    161      -8.1881      2.00000
    162      -8.1849      2.00000
    163      -8.1325      2.00000
    164      -8.1143      2.00000
    165      -8.0362      2.00000
    166      -8.0207      2.00000
    167      -7.9772      2.00000
    168      -7.9736      2.00000
    169      -7.9362      2.00000
    170      -7.8800      2.00000
    171      -7.8709      2.00000
    172      -7.8616      2.00000
    173      -7.8050      2.00000
    174      -7.7459      2.00000
    175      -7.6734      2.00000
    176      -7.6548      2.00000
    177      -7.6473      2.00000
    178      -7.5507      2.00000
    179      -7.5408      2.00000
    180      -7.4961      2.00000
    181      -7.4781      2.00000
    182      -7.4254      2.00000
    183      -7.4033      2.00000
    184      -7.3221      2.00000
    185      -7.2669      2.00000
    186      -7.2415      2.00000
    187      -7.2224      2.00000
    188      -7.1769      2.00000
    189      -7.1500      2.00000
    190      -7.1476      2.00000
    191      -7.1220      2.00000
    192      -7.1183      2.00000
    193      -7.0972      2.00000
    194      -7.0679      2.00000
    195      -6.9485      2.00000
    196      -6.9407      2.00000
    197      -6.8293      2.00000
    198      -6.8173      2.00000
    199      -6.7697      2.00000
    200      -6.6826      2.00000
    201      -6.6079      2.00000
    202      -6.5838      2.00000
    203      -6.5450      2.00000
    204      -6.5051      2.00000
    205      -6.4547      2.00000
    206      -6.4025      2.00000
    207      -6.3654      2.00000
    208      -6.3620      2.00000
    209      -6.3194      2.00000
    210      -6.2619      2.00000
    211      -6.2340      2.00000
    212      -6.1957      2.00000
    213      -6.1394      2.00000
    214      -6.0945      2.00000
    215      -6.0749      2.00000
    216      -6.0602      2.00000
    217      -5.8523      2.00000
    218      -5.8231      2.00000
    219      -5.8104      2.00000
    220      -5.7566      2.00000
    221      -5.7130      2.00000
    222      -5.6779      2.00000
    223      -5.5757      2.00000
    224      -5.5585      2.00000
    225      -5.5330      2.00000
    226      -5.5159      2.00000
    227      -5.5072      2.00000
    228      -5.4224      2.00000
    229      -5.3180      2.00000
    230      -5.2939      2.00000
    231      -5.1935      2.00000
    232      -5.1777      2.00000
    233      -4.9515      2.00000
    234      -4.9244      2.00000
    235      -4.7661      2.00000
    236      -4.7510      2.00000
    237      -4.7368      2.00000
    238      -4.6743      2.00000
    239      -4.6591      2.00000
    240      -4.6540      2.00000
    241      -4.5746      2.00000
    242      -4.4308      2.00000
    243      -4.4302      2.00000
    244      -4.3884      2.00000
    245      -4.3477      2.00000
    246      -4.1845      2.00000
    247      -4.1523      2.00000
    248      -4.1197      2.00000
    249      -4.1031      2.00000
    250      -4.0794      2.00000
    251      -4.0299      2.00000
    252      -4.0203      2.00000
    253      -3.9919      2.00000
    254      -3.9254      2.00000
    255      -3.8683      2.00000
    256      -3.8332      2.00000
    257      -3.8009      2.00000
    258      -3.7954      2.00000
    259      -3.7707      2.00000
    260      -3.7243      2.00000
    261      -3.7211      2.00000
    262      -3.7051      2.00000
    263      -3.6476      2.00000
    264      -3.6081      2.00000
    265      -3.5849      2.00000
    266      -3.5781      2.00000
    267      -3.4713      2.00000
    268      -3.4129      2.00000
    269      -2.3290      2.00000
    270      -2.2893      2.00000
    271      -2.2880      2.00000
    272      -2.2157      2.00000
    273      -2.0972      2.00000
    274      -2.0699      2.00000
    275      -1.9577      2.00000
    276      -1.9430      2.00000
    277      -1.9083      1.99973
    278      -1.8576      1.97263
    279      -1.8496      1.95251
    280      -1.8052      1.53140
    281      -1.7803      1.01640
    282      -0.9006      0.00000
    283      -0.2384      0.00000
    284       0.1331      0.00000
    285       0.2808      0.00000
    286       0.5672      0.00000
    287       0.6847      0.00000
    288       0.6884      0.00000
    289       0.7243      0.00000
    290       1.0632      0.00000
    291       1.2092      0.00000
    292       1.3927      0.00000
    293       1.5072      0.00000
    294       1.5643      0.00000
    295       1.6831      0.00000
    296       1.8897      0.00000
    297       1.9124      0.00000
    298       2.0112      0.00000
    299       2.0344      0.00000
    300       2.1328      0.00000
    301       2.2161      0.00000
    302       2.2930      0.00000
    303       2.3306      0.00000
    304       2.3662      0.00000
    305       2.4734      0.00000
    306       2.4763      0.00000
    307       2.5478      0.00000
    308       2.5978      0.00000
    309       2.6112      0.00000
    310       2.6314      0.00000
    311       2.7284      0.00000
    312       2.7571      0.00000
    313       2.8239      0.00000
    314       2.8292      0.00000
    315       2.8741      0.00000
    316       2.9939      0.00000
    317       3.0295      0.00000
    318       3.0356      0.00000
    319       3.0870      0.00000
    320       3.1137      0.00000
    321       3.1442      0.00000
    322       3.1456      0.00000
    323       3.1964      0.00000
    324       3.2519      0.00000
    325       3.2733      0.00000
    326       3.2822      0.00000
    327       3.3355      0.00000
    328       3.4167      0.00000
    329       3.4232      0.00000
    330       3.4562      0.00000
    331       3.5072      0.00000
    332       3.5483      0.00000
    333       3.5907      0.00000
    334       3.6090      0.00000
    335       3.6442      0.00000
    336       3.6612      0.00000
    337       3.6984      0.00000
    338       3.7352      0.00000
    339       3.7581      0.00000
    340       3.8317      0.00000
    341       3.8597      0.00000
    342       3.8823      0.00000
    343       3.9290      0.00000
    344       3.9342      0.00000
    345       3.9511      0.00000
    346       3.9768      0.00000
    347       4.0229      0.00000
    348       4.0629      0.00000
    349       4.0902      0.00000
    350       4.1121      0.00000
    351       4.1718      0.00000
    352       4.2111      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3076      2.00000
      2     -31.8484      2.00000
      3     -31.1944      2.00000
      4     -31.1944      2.00000
      5     -30.4010      2.00000
      6     -30.0829      2.00000
      7     -29.8617      2.00000
      8     -29.8603      2.00000
      9     -28.6281      2.00000
     10     -28.6211      2.00000
     11     -27.9949      2.00000
     12     -27.9901      2.00000
     13     -26.2683      2.00000
     14     -25.9213      2.00000
     15     -25.7514      2.00000
     16     -25.7457      2.00000
     17     -25.2057      2.00000
     18     -25.1537      2.00000
     19     -25.0968      2.00000
     20     -24.8508      2.00000
     21     -24.8410      2.00000
     22     -24.8358      2.00000
     23     -24.8335      2.00000
     24     -24.6290      2.00000
     25     -24.6048      2.00000
     26     -24.4808      2.00000
     27     -24.3858      2.00000
     28     -24.3789      2.00000
     29     -24.3781      2.00000
     30     -24.3630      2.00000
     31     -24.1553      2.00000
     32     -24.1548      2.00000
     33     -24.1220      2.00000
     34     -24.1210      2.00000
     35     -24.0984      2.00000
     36     -24.0976      2.00000
     37     -23.7408      2.00000
     38     -23.7376      2.00000
     39     -23.6615      2.00000
     40     -23.6273      2.00000
     41     -23.2091      2.00000
     42     -23.2075      2.00000
     43     -22.7799      2.00000
     44     -22.7795      2.00000
     45     -22.7779      2.00000
     46     -22.5455      2.00000
     47     -22.2825      2.00000
     48     -22.2777      2.00000
     49     -22.0736      2.00000
     50     -22.0724      2.00000
     51     -20.3505      2.00000
     52     -20.3489      2.00000
     53     -20.2001      2.00000
     54     -20.1983      2.00000
     55     -20.1750      2.00000
     56     -20.1696      2.00000
     57     -20.0828      2.00000
     58     -20.0816      2.00000
     59     -20.0139      2.00000
     60     -20.0121      2.00000
     61     -19.7020      2.00000
     62     -19.6966      2.00000
     63     -19.3487      2.00000
     64     -17.6423      2.00000
     65     -17.5314      2.00000
     66     -17.4701      2.00000
     67     -16.5709      2.00000
     68     -16.1997      2.00000
     69     -15.8316      2.00000
     70     -15.7689      2.00000
     71     -15.7467      2.00000
     72     -15.6947      2.00000
     73     -15.5703      2.00000
     74     -15.4131      2.00000
     75     -15.1399      2.00000
     76     -15.1264      2.00000
     77     -14.7560      2.00000
     78     -14.7487      2.00000
     79     -14.6911      2.00000
     80     -14.6896      2.00000
     81     -14.6398      2.00000
     82     -14.6352      2.00000
     83     -14.3049      2.00000
     84     -14.2043      2.00000
     85     -14.0659      2.00000
     86     -14.0237      2.00000
     87     -14.0023      2.00000
     88     -13.9876      2.00000
     89     -13.9031      2.00000
     90     -13.8815      2.00000
     91     -13.7030      2.00000
     92     -13.6373      2.00000
     93     -13.5782      2.00000
     94     -13.5691      2.00000
     95     -13.5530      2.00000
     96     -13.5187      2.00000
     97     -13.4651      2.00000
     98     -13.4601      2.00000
     99     -13.4522      2.00000
    100     -13.3857      2.00000
    101     -13.3672      2.00000
    102     -13.2982      2.00000
    103     -13.2960      2.00000
    104     -13.1452      2.00000
    105     -13.0485      2.00000
    106     -13.0111      2.00000
    107     -12.7909      2.00000
    108     -12.7702      2.00000
    109     -12.6531      2.00000
    110     -12.3821      2.00000
    111     -12.0552      2.00000
    112     -12.0187      2.00000
    113     -11.7600      2.00000
    114     -11.7007      2.00000
    115     -11.6615      2.00000
    116     -11.6326      2.00000
    117     -11.5221      2.00000
    118     -11.4731      2.00000
    119     -11.3474      2.00000
    120     -11.3205      2.00000
    121     -11.1699      2.00000
    122     -11.1261      2.00000
    123     -11.0631      2.00000
    124     -11.0319      2.00000
    125     -10.8100      2.00000
    126     -10.7883      2.00000
    127     -10.7213      2.00000
    128     -10.7094      2.00000
    129     -10.5407      2.00000
    130     -10.5115      2.00000
    131     -10.4841      2.00000
    132     -10.4640      2.00000
    133     -10.3264      2.00000
    134     -10.3171      2.00000
    135     -10.2296      2.00000
    136     -10.1730      2.00000
    137     -10.1669      2.00000
    138     -10.1278      2.00000
    139     -10.0153      2.00000
    140      -9.9684      2.00000
    141      -9.8520      2.00000
    142      -9.8284      2.00000
    143      -9.8160      2.00000
    144      -9.6694      2.00000
    145      -9.6545      2.00000
    146      -9.5460      2.00000
    147      -9.4163      2.00000
    148      -9.1142      2.00000
    149      -9.0897      2.00000
    150      -9.0751      2.00000
    151      -9.0723      2.00000
    152      -8.8229      2.00000
    153      -8.7835      2.00000
    154      -8.5044      2.00000
    155      -8.4829      2.00000
    156      -8.4164      2.00000
    157      -8.4019      2.00000
    158      -8.4015      2.00000
    159      -8.3814      2.00000
    160      -8.3420      2.00000
    161      -8.2595      2.00000
    162      -8.2333      2.00000
    163      -8.2033      2.00000
    164      -8.1744      2.00000
    165      -8.1046      2.00000
    166      -8.0835      2.00000
    167      -7.9438      2.00000
    168      -7.9312      2.00000
    169      -7.9209      2.00000
    170      -7.8555      2.00000
    171      -7.7895      2.00000
    172      -7.7539      2.00000
    173      -7.7428      2.00000
    174      -7.7133      2.00000
    175      -7.6740      2.00000
    176      -7.6647      2.00000
    177      -7.6581      2.00000
    178      -7.5810      2.00000
    179      -7.5616      2.00000
    180      -7.5349      2.00000
    181      -7.5069      2.00000
    182      -7.3965      2.00000
    183      -7.3890      2.00000
    184      -7.3070      2.00000
    185      -7.2836      2.00000
    186      -7.2515      2.00000
    187      -7.2344      2.00000
    188      -7.1876      2.00000
    189      -7.1653      2.00000
    190      -7.1484      2.00000
    191      -7.1344      2.00000
    192      -7.1302      2.00000
    193      -7.1174      2.00000
    194      -7.0564      2.00000
    195      -6.9360      2.00000
    196      -6.9231      2.00000
    197      -6.8160      2.00000
    198      -6.8095      2.00000
    199      -6.7680      2.00000
    200      -6.6767      2.00000
    201      -6.6228      2.00000
    202      -6.5967      2.00000
    203      -6.5422      2.00000
    204      -6.5076      2.00000
    205      -6.4597      2.00000
    206      -6.4121      2.00000
    207      -6.3880      2.00000
    208      -6.3645      2.00000
    209      -6.3022      2.00000
    210      -6.2871      2.00000
    211      -6.2168      2.00000
    212      -6.1882      2.00000
    213      -6.1460      2.00000
    214      -6.1016      2.00000
    215      -6.0758      2.00000
    216      -6.0579      2.00000
    217      -5.8307      2.00000
    218      -5.8042      2.00000
    219      -5.7936      2.00000
    220      -5.7750      2.00000
    221      -5.7593      2.00000
    222      -5.6706      2.00000
    223      -5.5823      2.00000
    224      -5.5568      2.00000
    225      -5.5163      2.00000
    226      -5.5046      2.00000
    227      -5.4895      2.00000
    228      -5.4213      2.00000
    229      -5.3156      2.00000
    230      -5.2933      2.00000
    231      -5.1874      2.00000
    232      -5.1703      2.00000
    233      -4.9522      2.00000
    234      -4.9221      2.00000
    235      -4.8418      2.00000
    236      -4.8215      2.00000
    237      -4.7813      2.00000
    238      -4.6698      2.00000
    239      -4.6333      2.00000
    240      -4.6183      2.00000
    241      -4.5718      2.00000
    242      -4.4235      2.00000
    243      -4.4179      2.00000
    244      -4.3455      2.00000
    245      -4.3040      2.00000
    246      -4.1582      2.00000
    247      -4.1574      2.00000
    248      -4.1469      2.00000
    249      -4.1190      2.00000
    250      -4.0747      2.00000
    251      -4.0532      2.00000
    252      -4.0244      2.00000
    253      -3.9922      2.00000
    254      -3.9329      2.00000
    255      -3.8652      2.00000
    256      -3.8567      2.00000
    257      -3.8152      2.00000
    258      -3.8127      2.00000
    259      -3.7662      2.00000
    260      -3.7400      2.00000
    261      -3.7387      2.00000
    262      -3.7079      2.00000
    263      -3.6473      2.00000
    264      -3.6041      2.00000
    265      -3.5772      2.00000
    266      -3.5742      2.00000
    267      -3.4762      2.00000
    268      -3.4156      2.00000
    269      -2.3203      2.00000
    270      -2.2937      2.00000
    271      -2.2846      2.00000
    272      -2.2187      2.00000
    273      -2.0779      2.00000
    274      -2.0524      2.00000
    275      -1.9601      2.00000
    276      -1.9438      2.00000
    277      -1.9179      1.99991
    278      -1.8622      1.98065
    279      -1.8505      1.95535
    280      -1.8088      1.59143
    281      -1.5869      0.00000
    282      -0.7522      0.00000
    283      -0.3181      0.00000
    284      -0.1036      0.00000
    285      -0.0503      0.00000
    286       0.4478      0.00000
    287       0.6726      0.00000
    288       0.7780      0.00000
    289       1.0377      0.00000
    290       1.1079      0.00000
    291       1.3526      0.00000
    292       1.4943      0.00000
    293       1.5456      0.00000
    294       1.5952      0.00000
    295       1.7365      0.00000
    296       1.7685      0.00000
    297       1.9485      0.00000
    298       1.9837      0.00000
    299       2.0660      0.00000
    300       2.1989      0.00000
    301       2.2037      0.00000
    302       2.3222      0.00000
    303       2.3529      0.00000
    304       2.4211      0.00000
    305       2.4605      0.00000
    306       2.4839      0.00000
    307       2.5586      0.00000
    308       2.5906      0.00000
    309       2.6847      0.00000
    310       2.6940      0.00000
    311       2.7455      0.00000
    312       2.7989      0.00000
    313       2.8364      0.00000
    314       2.8824      0.00000
    315       2.9280      0.00000
    316       2.9547      0.00000
    317       3.0037      0.00000
    318       3.0144      0.00000
    319       3.0242      0.00000
    320       3.0824      0.00000
    321       3.1075      0.00000
    322       3.1507      0.00000
    323       3.1983      0.00000
    324       3.2172      0.00000
    325       3.2840      0.00000
    326       3.3185      0.00000
    327       3.3620      0.00000
    328       3.3684      0.00000
    329       3.4185      0.00000
    330       3.4797      0.00000
    331       3.5039      0.00000
    332       3.5342      0.00000
    333       3.5810      0.00000
    334       3.5912      0.00000
    335       3.5915      0.00000
    336       3.6236      0.00000
    337       3.6806      0.00000
    338       3.6888      0.00000
    339       3.7442      0.00000
    340       3.8061      0.00000
    341       3.8122      0.00000
    342       3.8336      0.00000
    343       3.8383      0.00000
    344       3.8849      0.00000
    345       3.8994      0.00000
    346       3.9406      0.00000
    347       3.9638      0.00000
    348       3.9923      0.00000
    349       4.0196      0.00000
    350       4.0572      0.00000
    351       4.0871      0.00000
    352       4.1820      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.648  -0.300   0.000  -0.003   0.003   0.000  -0.003   0.003
 -0.300  -1.862   0.000  -0.004   0.005   0.000  -0.004   0.005
  0.000   0.000 -17.271  -0.000  -0.000 -17.007  -0.000  -0.000
 -0.003  -0.004  -0.000 -17.286  -0.005  -0.000 -17.020  -0.005
  0.003   0.005  -0.000  -0.005 -17.285  -0.000  -0.005 -17.020
  0.000   0.000 -17.007  -0.000  -0.000 -16.739  -0.000  -0.000
 -0.003  -0.004  -0.000 -17.020  -0.005  -0.000 -16.752  -0.005
  0.003   0.005  -0.000  -0.005 -17.020  -0.000  -0.005 -16.752
 -0.000  -0.000   0.004  -0.000   0.000   0.004  -0.000   0.000
 -0.000  -0.000  -0.004   0.000  -0.000  -0.004   0.000  -0.000
 -0.003  -0.001  -0.000  -0.005  -0.003  -0.000  -0.005  -0.003
 -0.004  -0.001  -0.000   0.004  -0.003  -0.000   0.004  -0.003
 -0.005  -0.001  -0.000   0.001   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.059   0.070   0.000   0.060  -0.071   0.000   0.000   0.002   0.003   0.004
 -0.007   0.203   0.000   0.081  -0.189   0.000  -0.050   0.146   0.000   0.000  -0.008  -0.012  -0.011
  0.000   0.000   3.750   0.000   0.000  -1.654   0.000   0.000  -0.061   0.056   0.000   0.000   0.000
 -0.059   0.081   0.000   2.783  -0.411   0.000  -0.847   0.351   0.000   0.000   0.017  -0.014  -0.040
  0.070  -0.189   0.000  -0.411   2.810   0.000   0.351  -0.868   0.000   0.000   0.034  -0.019  -0.011
  0.000   0.000  -1.654   0.000   0.000   1.573   0.000   0.000   0.048  -0.043   0.000   0.000   0.000
  0.060  -0.050   0.000  -0.847   0.351   0.000   0.919  -0.294   0.000   0.000  -0.008   0.008   0.035
 -0.071   0.146   0.000   0.351  -0.868   0.000  -0.294   0.934   0.000   0.000  -0.026   0.021   0.003
  0.000   0.000  -0.061   0.000   0.000   0.048   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.056   0.000   0.000  -0.043   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000   0.017   0.034   0.000  -0.008  -0.026   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.012   0.000  -0.014  -0.019   0.000   0.008   0.021   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.040  -0.011   0.000   0.035   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196586
  Edisp (eV):   -8.19689

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89043.22223 87963.79681-99632.13306     0.00000     0.00000   303.54583
  Hartree 98149.09574 97781.17169-86216.78917     0.00000    -0.00000   210.16937
  E(xc)   -2500.31998 -2503.92888 -2505.24648     0.00000    -0.00000     0.42701
  Local  ************************178122.68528    -0.00000     0.00000  -484.96792
  n-local  -659.44018  -680.62916  -683.02198    -0.00000    -0.00000    -2.51588
  augment   149.58428   158.95110   161.83792    -0.00000    -0.00000    -1.81553
  Kinetic 10094.58199 10284.29992 10281.70157     0.00001     0.00001   -22.74541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.38489    -8.68888    -6.80121     0.00000    -0.00000     0.13344
  -------------------------------------------------------------------------------------
  Total     -13.39381    -3.56122    -9.11921     0.00000     0.00000     2.23091
  in kB      -5.82420    -1.54857    -3.96542     0.00000     0.00000     0.97010
  external pressure =       -3.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E+03 0.385E-11 0.739E+03   -.191E+03 -.691E-12 -.741E+03   -.179E+01 0.000E+00 0.138E+01   0.103E+00 -.258E-12 -.323E+00
   -.140E+03 -.272E-11 -.334E+02   0.141E+03 -.380E-11 0.314E+02   -.120E+01 0.000E+00 0.240E+01   0.214E-01 0.811E-13 -.467E+00
   0.280E+02 -.463E+02 0.117E+03   -.284E+02 0.454E+02 -.121E+03   0.283E+00 0.764E+00 0.400E+01   0.479E-01 0.559E-01 -.369E+00
   0.280E+02 0.463E+02 0.117E+03   -.284E+02 -.454E+02 -.121E+03   0.283E+00 -.764E+00 0.400E+01   0.479E-01 -.559E-01 -.369E+00
   -.116E+03 0.269E-12 0.675E+02   0.115E+03 -.854E-12 -.693E+02   0.116E+01 0.000E+00 0.230E+01   -.473E-01 -.201E-12 -.335E+00
   0.158E+03 0.991E-13 0.118E+04   -.155E+03 -.617E-12 -.118E+04   -.378E+01 0.000E+00 -.190E+01   0.869E-01 -.755E-12 0.498E-01
   -.129E+03 -.114E+03 0.986E+03   0.128E+03 0.113E+03 -.986E+03   0.280E+00 0.994E+00 0.370E+00   -.809E-01 -.589E-01 -.206E+00
   -.129E+03 0.114E+03 0.986E+03   0.128E+03 -.113E+03 -.986E+03   0.280E+00 -.994E+00 0.370E+00   -.809E-01 0.589E-01 -.206E+00
   0.105E+02 -.196E+02 0.961E+02   -.107E+02 0.193E+02 -.979E+02   0.728E-01 0.171E+00 0.175E+01   -.792E-02 -.267E-02 -.884E-01
   0.105E+02 0.196E+02 0.961E+02   -.107E+02 -.193E+02 -.979E+02   0.728E-01 -.171E+00 0.175E+01   -.792E-02 0.267E-02 -.884E-01
   0.121E+02 0.451E+01 -.192E+03   -.127E+02 -.417E+01 0.192E+03   0.521E+00 -.324E+00 -.190E+00   -.128E-01 0.518E-01 -.664E-01
   0.121E+02 -.451E+01 -.192E+03   -.127E+02 0.417E+01 0.192E+03   0.521E+00 0.324E+00 -.190E+00   -.128E-01 -.518E-01 -.664E-01
   -.793E+01 0.467E-12 -.219E+03   0.794E+01 -.131E-12 0.218E+03   0.758E-02 0.000E+00 0.682E+00   -.552E-03 0.563E-13 -.324E-01
   0.103E+02 -.198E-12 -.261E+03   -.101E+02 0.173E-12 0.258E+03   -.223E+00 0.000E+00 0.307E+01   0.107E-01 -.512E-13 -.987E-01
   0.123E+02 -.154E+02 -.148E+03   -.118E+02 0.156E+02 0.147E+03   -.817E+00 -.161E+00 0.506E+00   0.965E-02 0.315E-01 -.620E-01
   0.123E+02 0.154E+02 -.148E+03   -.118E+02 -.156E+02 0.147E+03   -.817E+00 0.161E+00 0.506E+00   0.965E-02 -.315E-01 -.620E-01
   -.497E+01 0.422E+02 -.296E+03   0.883E+01 -.409E+02 0.291E+03   -.321E+01 -.117E+01 0.567E+01   -.105E-01 0.654E-01 -.194E+00
   -.497E+01 -.422E+02 -.296E+03   0.883E+01 0.409E+02 0.291E+03   -.321E+01 0.117E+01 0.567E+01   -.105E-01 -.654E-01 -.194E+00
   -.164E+01 0.271E+02 -.367E+03   0.115E+01 -.249E+02 0.367E+03   0.922E+00 -.245E+01 0.841E+00   0.197E-01 0.144E+00 -.302E+00
   -.164E+01 -.271E+02 -.367E+03   0.115E+01 0.249E+02 0.367E+03   0.922E+00 0.245E+01 0.841E+00   0.197E-01 -.144E+00 -.302E+00
   0.414E+02 0.244E+02 0.735E+03   -.424E+02 -.226E+02 -.739E+03   0.954E+00 -.228E+01 0.353E+01   -.365E-01 0.207E-01 -.186E+00
   0.414E+02 -.244E+02 0.735E+03   -.424E+02 0.226E+02 -.739E+03   0.954E+00 0.228E+01 0.353E+01   -.365E-01 -.207E-01 -.186E+00
   -.320E+02 0.520E+02 0.656E+03   0.332E+02 -.510E+02 -.660E+03   -.146E+01 -.853E+00 0.332E+01   0.413E-01 0.210E-01 -.149E+00
   -.320E+02 -.520E+02 0.656E+03   0.332E+02 0.510E+02 -.660E+03   -.146E+01 0.853E+00 0.332E+01   0.413E-01 -.210E-01 -.149E+00
   0.143E+03 -.141E-11 -.592E+02   -.144E+03 0.275E-13 0.590E+02   0.633E+00 0.000E+00 0.484E+00   -.346E-01 -.407E-12 -.376E+00
   0.526E+02 0.184E-11 -.801E+03   -.530E+02 0.233E-11 0.802E+03   0.537E+00 0.000E+00 -.359E+00   -.725E-01 -.375E-12 -.142E+00
   0.712E+02 -.954E+02 -.277E+03   -.716E+02 0.963E+02 0.276E+03   0.275E+00 -.988E+00 0.904E+00   0.607E-02 0.422E-01 -.224E+00
   0.712E+02 0.954E+02 -.277E+03   -.716E+02 -.963E+02 0.276E+03   0.275E+00 0.988E+00 0.904E+00   0.607E-02 -.422E-01 -.224E+00
   0.567E+02 0.472E-12 0.188E+03   -.571E+02 -.357E-11 -.193E+03   0.376E+00 0.000E+00 0.598E+01   -.188E-01 -.291E-12 -.260E+00
   0.629E+02 -.296E-11 0.684E+03   -.638E+02 -.730E-12 -.685E+03   0.943E+00 0.000E+00 0.130E+01   -.216E-01 -.455E-12 -.139E+00
   -.349E+02 -.694E+02 0.268E+03   0.345E+02 0.694E+02 -.268E+03   0.446E+00 0.464E-03 0.675E+00   0.338E-01 -.358E-01 -.298E+00
   -.349E+02 0.694E+02 0.268E+03   0.345E+02 -.694E+02 -.268E+03   0.446E+00 -.464E-03 0.675E+00   0.338E-01 0.358E-01 -.298E+00
   0.174E+02 -.113E+03 -.859E+03   -.165E+02 0.135E+03 0.898E+03   -.944E+00 -.217E+02 -.382E+02   0.235E-01 0.212E+00 -.202E+00
   0.174E+02 0.113E+03 -.859E+03   -.165E+02 -.135E+03 0.898E+03   -.944E+00 0.217E+02 -.382E+02   0.235E-01 -.212E+00 -.202E+00
   -.551E+02 0.284E+03 -.540E+03   0.608E+02 -.318E+03 0.556E+03   -.606E+01 0.340E+02 -.161E+02   -.277E-01 0.109E+00 -.203E+00
   -.551E+02 -.284E+03 -.540E+03   0.608E+02 0.318E+03 0.556E+03   -.606E+01 -.340E+02 -.161E+02   -.277E-01 -.109E+00 -.203E+00
   0.202E+03 0.472E+02 -.171E+03   -.239E+03 -.499E+02 0.155E+03   0.375E+02 0.261E+01 0.162E+02   -.231E-01 0.895E-01 -.207E+00
   0.202E+03 -.472E+02 -.171E+03   -.239E+03 0.499E+02 0.155E+03   0.375E+02 -.261E+01 0.162E+02   -.231E-01 -.895E-01 -.207E+00
   -.452E+02 -.142E+03 -.644E+03   0.502E+02 0.164E+03 0.667E+03   -.517E+01 -.226E+02 -.235E+02   -.134E-01 0.390E-01 -.152E+00
   -.452E+02 0.142E+03 -.644E+03   0.502E+02 -.164E+03 0.667E+03   -.517E+01 0.226E+02 -.235E+02   -.134E-01 -.390E-01 -.152E+00
   -.132E+03 0.219E+03 -.507E+03   0.149E+03 -.254E+03 0.512E+03   -.179E+02 0.343E+02 -.413E+01   0.862E-01 0.136E+00 -.422E+00
   -.132E+03 -.219E+03 -.507E+03   0.149E+03 0.254E+03 0.512E+03   -.179E+02 -.343E+02 -.413E+01   0.862E-01 -.136E+00 -.422E+00
   0.252E+03 0.191E+02 -.155E+03   -.292E+03 -.241E+02 0.129E+03   0.403E+02 0.503E+01 0.262E+02   -.226E-01 0.105E+00 -.312E+00
   0.252E+03 -.191E+02 -.155E+03   -.292E+03 0.241E+02 0.129E+03   0.403E+02 -.503E+01 0.262E+02   -.226E-01 -.105E+00 -.312E+00
   -.181E+03 -.565E+02 0.680E+02   0.212E+03 0.669E+02 -.108E+03   -.314E+02 -.105E+02 0.404E+02   -.170E-01 0.508E-01 -.208E+00
   -.181E+03 0.565E+02 0.680E+02   0.212E+03 -.669E+02 -.108E+03   -.314E+02 0.105E+02 0.404E+02   -.170E-01 -.508E-01 -.208E+00
   -.180E+03 -.433E+02 -.478E+02   0.211E+03 0.557E+02 0.143E+02   -.314E+02 -.126E+02 0.339E+02   0.351E-01 0.118E+00 -.265E+00
   -.180E+03 0.433E+02 -.478E+02   0.211E+03 -.557E+02 0.143E+02   -.314E+02 0.126E+02 0.339E+02   0.351E-01 -.118E+00 -.265E+00
   0.811E+02 -.205E-11 -.549E+03   -.565E+02 -.187E-12 0.559E+03   -.240E+02 0.000E+00 -.907E+01   -.183E+00 -.224E-12 -.529E+00
   0.273E+02 0.467E+02 0.216E+01   -.115E+02 -.117E+02 0.132E+02   -.159E+02 -.350E+02 -.151E+02   0.121E-01 0.307E-01 -.264E+00
   0.273E+02 -.467E+02 0.216E+01   -.115E+02 0.117E+02 0.132E+02   -.159E+02 0.350E+02 -.151E+02   0.121E-01 -.307E-01 -.264E+00
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 -----------------------------------------------------------------------------------------------
   0.109E+02 0.754E-14 -.211E+03   0.142E-13 0.201E-12 -.188E-12   -.107E+02 0.000E+00 0.228E+03   -.191E+00 0.393E-11 -.167E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.38987      8.02780      1.62923         0.062885      0.000000     -0.152246
      4.29466      8.02780      5.42797         0.013297      0.000000      0.010984
      5.41380     13.01183      4.22490         0.003918     -0.033430      0.086726
      5.41380      3.04377      4.22490         0.003918      0.033430      0.086726
      1.09897      0.00000      4.70039         0.032485      0.000000      0.261170
      2.17345      0.00000     -0.16713        -0.059740      0.000000     -0.129191
      3.01740      5.62260      1.09243        -0.020788     -0.011321      0.001646
      3.01740     10.43300      1.09243        -0.020788      0.011321      0.001646
      9.53191     11.90346      2.80603        -0.069088     -0.113897     -0.062212
      9.53191      4.15214      2.80603        -0.069088      0.113897     -0.062212
      1.23832     11.88160      8.50551        -0.082956      0.059664     -0.087018
      1.23832      4.17400      8.50551        -0.082956     -0.059664     -0.087018
      7.64903      0.00000      9.14654         0.013386      0.000000     -0.022277
      3.17972      8.02780      9.03664         0.008349      0.000000     -0.168927
      5.33270     12.82352      7.95300        -0.214014      0.148187      0.162915
      5.33270      3.23208      7.95300        -0.214014     -0.148187      0.162915
      8.43097     13.36588      7.27311         0.559774      0.280257      0.307319
      8.43097      2.68972      7.27311         0.559774     -0.280257      0.307319
      3.48513     10.83027      7.55653         0.442876     -0.198099     -0.081955
      3.48513      5.22533      7.55653         0.442876      0.198099     -0.081955
      9.39589      5.57538      0.52939        -0.088341     -0.408391     -0.275388
      9.39589     10.48022      0.52939        -0.088341      0.408391     -0.275388
      4.56172      2.73045      1.12172        -0.268503      0.166544     -1.399095
      4.56172     13.32515      1.12172        -0.268503     -0.166544     -1.399095
      1.05699      8.02780      5.40045         0.038743      0.000000     -0.055424
      8.19190      8.02780      9.88474         0.078639      0.000000      0.001445
      3.70103     14.38161      7.05920        -0.151004     -0.169173     -0.077191
      3.70103      1.67399      7.05920        -0.151004      0.169173     -0.077191
      6.93709      0.00000      4.68233        -0.033161      0.000000      0.498172
     -0.15979      0.00000      1.99746         0.042869      0.000000      0.087843
      5.54565      6.08454      3.61016         0.015949     -0.016084     -0.009118
      5.54565      9.97106      3.61016         0.015949      0.016084     -0.009118
      3.38119     11.64419      8.82958        -0.007714     -0.062770     -0.054397
      3.38119      4.41141      8.82958        -0.007714      0.062770     -0.054397
      8.91534     12.10629      7.98375        -0.400529      0.069992     -0.161138
      8.91534      3.94931      7.98375        -0.400529     -0.069992     -0.161138
      6.98470     13.22025      6.95349         0.474963      0.023708     -0.259987
      6.98470      2.83535      6.95349         0.474963     -0.023708     -0.259987
      8.55413     14.47457      8.33016        -0.182483      0.061329      0.103738
      8.55413      1.58103      8.33016        -0.182483     -0.061329      0.103738
      3.92955      9.44009      7.91158        -0.054979      0.081145      0.015819
      3.92955      6.61551      7.91158        -0.054979     -0.081145      0.015819
      2.12788     10.83220      6.96013        -0.016673      0.097788      0.031556
      2.12788      5.22340      6.96013        -0.016673     -0.097788      0.031556
      9.30834     13.69884      6.16984        -0.438719     -0.086418     -0.052316
      9.30834      2.35676      6.16984        -0.438719      0.086418     -0.052316
      4.53635     11.40614      6.68976        -0.319116     -0.129342      0.114651
      4.53635      4.64946      6.68976        -0.319116      0.129342      0.114651
      1.31768      8.02780      8.36132         0.393024      0.000000      0.156373
      8.37287     10.90748      4.34556        -0.012286      0.109376      0.043510
      8.37287      5.14812      4.34556        -0.012286     -0.109376      0.043510
      1.44396     13.81555      9.08102         0.065959      0.041536      0.063418
      1.44396      2.24005      9.08102         0.065959     -0.041536      0.063418
      6.37496     11.20695      8.98199         0.132567      0.063997     -0.076496
      6.37496      4.84865      8.98199         0.132567     -0.063997     -0.076496
      1.58684     11.00864      3.95216        -0.000621     -0.086550      0.026761
      1.58684      5.04696      3.95216        -0.000621      0.086550      0.026761
      2.88195      8.02780      2.42653        -0.149399      0.000000     -0.004383
      4.96301      3.96448      0.40756        -0.212116     -0.412459      0.290542
      4.96301     12.09112      0.40756        -0.212116      0.412459      0.290542
      0.06418      4.06753      0.76011        -0.097531      0.772054     -0.020047
      0.06418     11.98807      0.76011        -0.097531     -0.772054     -0.020047
      0.82122      6.13799     -0.37093        -0.358584     -0.195734      0.396187
      0.82122      9.91761     -0.37093        -0.358584      0.195734      0.396187
      8.01274      5.82657      0.07102         0.576952     -0.064658      0.144784
      8.01274     10.22903      0.07102         0.576952      0.064658      0.144784
      3.87251      1.77224      0.22270         0.170023      0.392338      0.464666
      3.87251     14.28336      0.22270         0.170023     -0.392338      0.464666
      5.74522      2.08403      1.75587         0.249098     -0.176095      0.370419
      5.74522     13.97157      1.75587         0.249098      0.176095      0.370419
      9.55401      6.12578      1.97051        -0.023360     -0.060725     -0.154358
      9.55401      9.92982      1.97051        -0.023360      0.060725     -0.154358
      3.61128      3.12060      2.25986        -0.178538      0.038242      0.387412
      3.61128     12.93500      2.25986        -0.178538     -0.038242      0.387412
      4.74550      8.02780     10.43737        -0.016084      0.000000      0.176533
      6.20015      0.00000     10.63672         0.075147      0.000000      0.430898
     -0.56089      0.00000     10.63285        -0.069152      0.000000      0.664127
      1.28954      2.54085      3.11565        -0.359693     -0.284939     -0.098133
      1.28954     13.51475      3.11565        -0.359693      0.284939     -0.098133
      5.53532     13.58360      9.81703         0.204579     -0.263423      0.315447
      5.53532      2.47200      9.81703         0.204579      0.263423      0.315447
      0.75987     10.59154      9.98684         0.026212      0.014396      0.145842
      0.75987      5.46406      9.98684         0.026212     -0.014396      0.145842
      7.93590      2.76538      2.82748         0.212729     -0.096554      0.126719
      7.93590     13.29022      2.82748         0.212729      0.096554      0.126719
      5.93161      0.00000      8.13254         0.164320      0.000000     -0.562619
      1.19205      8.02780      7.34496        -0.034889      0.000000     -0.219365
      0.43004      8.02780      8.78447        -0.308984      0.000000      0.066304
      7.41649     10.77329      4.09602        -0.081017     -0.089563     -0.059921
      7.41649      5.28231      4.09602        -0.081017      0.089563     -0.059921
      8.71493      9.99649      4.27785         0.149506     -0.062089      0.054349
      8.71493      6.05911      4.27785         0.149506      0.062089      0.054349
      2.18947     14.23051      8.56408         0.019097     -0.113667     -0.100726
      2.18947      1.82509      8.56408         0.019097      0.113667     -0.100726
      0.58875     14.25173      8.80746        -0.067193      0.105903      0.002548
      0.58875      1.80387      8.80746        -0.067193     -0.105903      0.002548
      7.29160     11.15523      8.61664        -0.025693      0.022266      0.027924
      7.29160      4.90037      8.61664        -0.025693     -0.022266      0.027924
      5.97606     10.32187      8.91199         0.073450     -0.084552     -0.068010
      5.97606      5.73373      8.91199         0.073450      0.084552     -0.068010
      1.42401     10.17293      4.44386        -0.015767     -0.039128     -0.082297
      1.42401      5.88267      4.44386        -0.015767      0.039128     -0.082297
      2.01206     11.60445      4.58932         0.003486      0.060572      0.032002
      2.01206      4.45115      4.58932         0.003486     -0.060572      0.032002
      2.17339      8.02780      3.10295         0.065106      0.000000     -0.155558
      3.73966      8.02780      2.88454         0.166401      0.000000      0.030438
      4.68492      8.02780     11.41646        -0.080093      0.000000     -0.214416
      5.71896      8.02780     10.22898         0.057764      0.000000     -0.074859
      5.28329      0.00000      8.86268        -0.345239      0.000000     -0.227319
     -0.83183      0.00000     11.56809        -0.151268      0.000000     -0.170237
      6.07230      0.00000     11.61228         0.220535      0.000000     -0.779599
      0.40330      0.00000     10.64145         0.487105      0.000000     -0.233260
      2.19224      2.74274      2.65398         0.182669     -0.047060      0.016806
      2.19224     13.31286      2.65398         0.182669      0.047060      0.016806
      0.90398      1.77287      2.61590         0.048477      0.165297     -0.062207
      0.90398     14.28273      2.61590         0.048477     -0.165297     -0.062207
      5.99577     12.89120     10.33344        -0.146738      0.169223     -0.075930
      5.99577      3.16440     10.33344        -0.146738     -0.169223     -0.075930
      5.75881     14.47730     10.21562        -0.011651      0.328185      0.034219
      5.75881      1.57830     10.21562        -0.011651     -0.328185      0.034219
      0.04643      9.90919      9.93395        -0.163720     -0.133887      0.036378
      0.04643      6.14641      9.93395        -0.163720      0.133887      0.036378
      1.32529     10.34953     10.74463        -0.026282      0.015383     -0.051192
      1.32529      5.70607     10.74463        -0.026282     -0.015383     -0.051192
      8.28986      1.85264      2.72366         0.094977      0.039749     -0.037327
      8.28986     14.20296      2.72366         0.094977     -0.039749     -0.037327
      7.12950      2.70594      2.20482        -0.020905      0.077410     -0.107503
      7.12950     13.34966      2.20482        -0.020905     -0.077410     -0.107503
      7.12863      0.00000      5.96928         0.018086      0.000000     -0.502755
      5.40905      0.00000      7.28417         0.128552      0.000000      0.707466
 -----------------------------------------------------------------------------------
    total drift:                                0.020073      0.000000      0.007983


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.1812480270 eV

  energy  without entropy=     -670.1402386824  energy(sigma->0) =     -670.16074335
 
 d Force =-0.2482619E-01[-0.142E+00, 0.921E-01]  d Energy =-0.2273785E-01-0.209E-02
 d Force = 0.4199024E+02[ 0.434E+02, 0.406E+02]  d Ewald  = 0.4199624E+02-0.600E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.7280292E-01  (-0.5525104E+01)
 number of electron     559.9999899 magnetization 
 augmentation part       34.6337529 magnetization 

  free energy =  -0.661911548782E+03  energy without entropy=  -0.661874349787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1238648E+00  (-0.1402071E+00)
 number of electron     559.9999900 magnetization 
 augmentation part       34.5871735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  0.8054

  free energy =  -0.662035413563E+03  energy without entropy=  -0.661991646731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2390806E-01  (-0.4132299E-01)
 number of electron     559.9999900 magnetization 
 augmentation part       34.7118117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6087
  0.8260  0.3914

  free energy =  -0.662059321626E+03  energy without entropy=  -0.662044176209E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.5627921E-02  (-0.3004524E-01)
 number of electron     559.9999899 magnetization 
 augmentation part       34.5259827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4677
  0.8355  0.4431  0.1246

  free energy =  -0.662053693705E+03  energy without entropy=  -0.662009505731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2787578E-01  (-0.2397918E-01)
 number of electron     559.9999900 magnetization 
 augmentation part       34.6479794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7574
  1.4758  1.0147  0.4290  0.1101

  free energy =  -0.662025817925E+03  energy without entropy=  -0.661993033262E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1296028E-01  (-0.1209046E-01)
 number of electron     559.9999901 magnetization 
 augmentation part       34.5564008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  1.9596  1.0616  0.4296  0.4296  0.1092

  free energy =  -0.662038778205E+03  energy without entropy=  -0.661995983244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7903523E-02  (-0.4208056E-01)
 number of electron     559.9999899 magnetization 
 augmentation part       34.6578754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8686
  2.3370  1.0648  0.9461  0.3775  0.3775  0.1090

  free energy =  -0.662030874683E+03  energy without entropy=  -0.662000174713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.3189811E-02  (-0.3781058E-03)
 number of electron     559.9999900 magnetization 
 augmentation part       34.6387768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9112
  2.4073  1.1211  1.1211  0.8547  0.3825  0.3825  0.1090

  free energy =  -0.662027684872E+03  energy without entropy=  -0.661992467338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.2524667E-02  (-0.7630216E-03)
 number of electron     559.9999900 magnetization 
 augmentation part       34.6274490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9470
  2.4743  1.2618  1.2618  0.8507  0.8507  0.3837  0.3837  0.1090

  free energy =  -0.662025160205E+03  energy without entropy=  -0.661987431245E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.1298042E-03  (-0.1756459E-03)
 number of electron     559.9999900 magnetization 
 augmentation part       34.6274490 magnetization 

  free energy =  -0.662025030401E+03  energy without entropy=  -0.661986307077E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3943       2 -39.1278       3 -38.4294       4 -38.4294       5 -39.6411
       6 -37.6929       7 -37.1421       8 -37.1421       9 -41.7022      10 -41.7022
      11 -44.6721      12 -44.6721      13 -44.4851      14 -45.1298      15 -44.2891
      16 -44.2891      17 -99.7135      18 -99.7135      19-100.1408      20-100.1408
      21 -95.9099      22 -95.9099      23 -96.0145      24 -96.0145      25 -97.0114
      26 -98.1218      27 -97.9263      28 -97.9263      29 -99.2481      30 -96.3691
      31 -95.9013      32 -95.9013      33 -79.6890      34 -79.6890      35 -79.4085
      36 -79.4085      37 -79.5430      38 -79.5430      39 -79.5050      40 -79.5050
      41 -79.9982      42 -79.9982      43 -79.6982      44 -79.6982      45 -78.8229
      46 -78.8229      47 -79.6057      48 -79.6057      49 -79.9326      50 -78.0988
      51 -78.0988      52 -80.2298      53 -80.2298      54 -80.4846      55 -80.4846
      56 -78.4698      57 -78.4698      58 -77.8323      59 -75.3566      60 -75.3566
      61 -75.6565      62 -75.6565      63 -75.5099      64 -75.5099      65 -75.4869
      66 -75.4869      67 -75.5490      68 -75.5490      69 -75.8630      70 -75.8630
      71 -75.7723      72 -75.7723      73 -75.9998      74 -75.9998      75 -81.4472
      76 -78.9491      77 -81.5591      78 -77.6605      79 -77.6605      80 -80.3024
      81 -80.3024      82 -81.1653      83 -81.1653      84 -77.4445      85 -77.4445
      86 -80.4178      87 -42.3697      88 -43.4176      89 -41.3179      90 -41.3179
      91 -42.0204      92 -42.0204      93 -43.4143      94 -43.4143      95 -43.5011
      96 -43.5011      97 -43.8232      98 -43.8232      99 -44.2814     100 -44.2814
     101 -42.0068     102 -42.0068     103 -42.4330     104 -42.4330     105 -41.6745
     106 -41.8745     107 -45.0935     108 -44.5266     109 -44.1396     110 -45.4199
     111 -43.5789     112 -45.4107     113 -40.1099     114 -40.1099     115 -41.3720
     116 -41.3720     117 -44.2269     118 -44.2269     119 -43.2600     120 -43.2600
     121 -44.3278     122 -44.3278     123 -44.9950     124 -44.9950     125 -41.2816
     126 -41.2816     127 -40.1445     128 -40.1445     129 -42.8603     130 -43.7227
 
 
 
 E-fermi :  -1.7906     XC(G=0):  -4.1923     alpha+bet : -3.1975

 Fermi energy:        -1.7905727563

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3368      2.00000
      2     -31.8632      2.00000
      3     -31.1608      2.00000
      4     -31.1607      2.00000
      5     -30.4177      2.00000
      6     -30.1066      2.00000
      7     -29.8721      2.00000
      8     -29.8708      2.00000
      9     -28.6403      2.00000
     10     -28.6331      2.00000
     11     -27.9924      2.00000
     12     -27.9876      2.00000
     13     -26.2815      2.00000
     14     -25.9275      2.00000
     15     -25.7592      2.00000
     16     -25.7534      2.00000
     17     -25.2297      2.00000
     18     -25.1738      2.00000
     19     -25.1292      2.00000
     20     -24.8594      2.00000
     21     -24.8528      2.00000
     22     -24.8409      2.00000
     23     -24.8396      2.00000
     24     -24.6347      2.00000
     25     -24.6074      2.00000
     26     -24.4909      2.00000
     27     -24.4186      2.00000
     28     -24.3703      2.00000
     29     -24.3696      2.00000
     30     -24.3426      2.00000
     31     -24.1642      2.00000
     32     -24.1635      2.00000
     33     -24.1329      2.00000
     34     -24.1318      2.00000
     35     -24.0760      2.00000
     36     -24.0745      2.00000
     37     -23.7352      2.00000
     38     -23.7336      2.00000
     39     -23.7057      2.00000
     40     -23.6708      2.00000
     41     -23.1791      2.00000
     42     -23.1775      2.00000
     43     -22.8364      2.00000
     44     -22.7861      2.00000
     45     -22.7857      2.00000
     46     -22.5394      2.00000
     47     -22.2353      2.00000
     48     -22.2302      2.00000
     49     -22.0722      2.00000
     50     -22.0707      2.00000
     51     -20.2863      2.00000
     52     -20.2849      2.00000
     53     -20.2163      2.00000
     54     -20.2112      2.00000
     55     -20.1901      2.00000
     56     -20.1876      2.00000
     57     -20.1424      2.00000
     58     -20.1414      2.00000
     59     -20.0753      2.00000
     60     -20.0744      2.00000
     61     -19.7258      2.00000
     62     -19.7206      2.00000
     63     -19.3327      2.00000
     64     -17.6450      2.00000
     65     -17.5477      2.00000
     66     -17.4687      2.00000
     67     -16.5656      2.00000
     68     -16.1699      2.00000
     69     -15.8587      2.00000
     70     -15.7737      2.00000
     71     -15.7649      2.00000
     72     -15.6952      2.00000
     73     -15.5937      2.00000
     74     -15.4246      2.00000
     75     -15.1481      2.00000
     76     -15.1373      2.00000
     77     -14.7245      2.00000
     78     -14.7163      2.00000
     79     -14.6584      2.00000
     80     -14.6559      2.00000
     81     -14.6086      2.00000
     82     -14.6047      2.00000
     83     -14.3204      2.00000
     84     -14.2471      2.00000
     85     -14.0884      2.00000
     86     -14.0639      2.00000
     87     -14.0045      2.00000
     88     -13.9807      2.00000
     89     -13.9186      2.00000
     90     -13.8955      2.00000
     91     -13.7135      2.00000
     92     -13.6594      2.00000
     93     -13.5928      2.00000
     94     -13.5832      2.00000
     95     -13.5678      2.00000
     96     -13.5426      2.00000
     97     -13.4685      2.00000
     98     -13.4630      2.00000
     99     -13.4603      2.00000
    100     -13.3953      2.00000
    101     -13.3776      2.00000
    102     -13.3089      2.00000
    103     -13.3062      2.00000
    104     -13.1827      2.00000
    105     -13.0825      2.00000
    106     -13.0527      2.00000
    107     -12.7802      2.00000
    108     -12.7598      2.00000
    109     -12.6843      2.00000
    110     -12.3389      2.00000
    111     -12.0706      2.00000
    112     -11.9759      2.00000
    113     -11.7364      2.00000
    114     -11.6711      2.00000
    115     -11.6261      2.00000
    116     -11.5620      2.00000
    117     -11.5460      2.00000
    118     -11.5258      2.00000
    119     -11.3725      2.00000
    120     -11.3531      2.00000
    121     -11.1737      2.00000
    122     -11.1203      2.00000
    123     -11.0363      2.00000
    124     -10.9751      2.00000
    125     -10.8299      2.00000
    126     -10.7900      2.00000
    127     -10.7611      2.00000
    128     -10.7453      2.00000
    129     -10.5333      2.00000
    130     -10.5045      2.00000
    131     -10.5044      2.00000
    132     -10.4889      2.00000
    133     -10.3341      2.00000
    134     -10.3301      2.00000
    135     -10.1821      2.00000
    136     -10.1708      2.00000
    137     -10.0465      2.00000
    138      -9.9797      2.00000
    139      -9.8403      2.00000
    140      -9.8292      2.00000
    141      -9.8218      2.00000
    142      -9.7721      2.00000
    143      -9.7596      2.00000
    144      -9.6641      2.00000
    145      -9.6311      2.00000
    146      -9.6140      2.00000
    147      -9.4270      2.00000
    148      -9.4050      2.00000
    149      -9.2797      2.00000
    150      -9.1238      2.00000
    151      -9.1220      2.00000
    152      -8.7938      2.00000
    153      -8.7351      2.00000
    154      -8.5722      2.00000
    155      -8.5554      2.00000
    156      -8.4654      2.00000
    157      -8.4064      2.00000
    158      -8.3897      2.00000
    159      -8.3109      2.00000
    160      -8.2877      2.00000
    161      -8.1867      2.00000
    162      -8.1805      2.00000
    163      -8.1205      2.00000
    164      -8.1093      2.00000
    165      -8.0231      2.00000
    166      -8.0162      2.00000
    167      -7.9679      2.00000
    168      -7.9638      2.00000
    169      -7.9297      2.00000
    170      -7.8719      2.00000
    171      -7.8672      2.00000
    172      -7.8512      2.00000
    173      -7.7895      2.00000
    174      -7.7293      2.00000
    175      -7.6693      2.00000
    176      -7.6606      2.00000
    177      -7.6506      2.00000
    178      -7.5545      2.00000
    179      -7.5435      2.00000
    180      -7.4924      2.00000
    181      -7.4684      2.00000
    182      -7.4289      2.00000
    183      -7.4015      2.00000
    184      -7.3253      2.00000
    185      -7.2674      2.00000
    186      -7.2477      2.00000
    187      -7.2366      2.00000
    188      -7.1779      2.00000
    189      -7.1598      2.00000
    190      -7.1573      2.00000
    191      -7.1351      2.00000
    192      -7.0955      2.00000
    193      -7.0829      2.00000
    194      -7.0753      2.00000
    195      -6.9559      2.00000
    196      -6.9450      2.00000
    197      -6.8203      2.00000
    198      -6.8047      2.00000
    199      -6.7511      2.00000
    200      -6.6808      2.00000
    201      -6.5868      2.00000
    202      -6.5619      2.00000
    203      -6.5459      2.00000
    204      -6.5127      2.00000
    205      -6.4560      2.00000
    206      -6.3968      2.00000
    207      -6.3609      2.00000
    208      -6.3421      2.00000
    209      -6.3001      2.00000
    210      -6.2527      2.00000
    211      -6.2245      2.00000
    212      -6.1745      2.00000
    213      -6.1429      2.00000
    214      -6.0881      2.00000
    215      -6.0752      2.00000
    216      -6.0414      2.00000
    217      -5.8453      2.00000
    218      -5.8314      2.00000
    219      -5.8106      2.00000
    220      -5.7488      2.00000
    221      -5.7034      2.00000
    222      -5.6802      2.00000
    223      -5.5721      2.00000
    224      -5.5703      2.00000
    225      -5.5310      2.00000
    226      -5.5201      2.00000
    227      -5.4957      2.00000
    228      -5.4396      2.00000
    229      -5.3046      2.00000
    230      -5.2855      2.00000
    231      -5.1867      2.00000
    232      -5.1697      2.00000
    233      -4.9588      2.00000
    234      -4.9210      2.00000
    235      -4.7586      2.00000
    236      -4.7465      2.00000
    237      -4.7241      2.00000
    238      -4.6670      2.00000
    239      -4.6496      2.00000
    240      -4.6447      2.00000
    241      -4.5740      2.00000
    242      -4.4023      2.00000
    243      -4.3978      2.00000
    244      -4.3702      2.00000
    245      -4.3300      2.00000
    246      -4.1711      2.00000
    247      -4.1281      2.00000
    248      -4.1172      2.00000
    249      -4.0972      2.00000
    250      -4.0609      2.00000
    251      -4.0276      2.00000
    252      -4.0136      2.00000
    253      -4.0118      2.00000
    254      -3.9272      2.00000
    255      -3.8715      2.00000
    256      -3.8537      2.00000
    257      -3.7997      2.00000
    258      -3.7982      2.00000
    259      -3.7852      2.00000
    260      -3.7421      2.00000
    261      -3.7277      2.00000
    262      -3.7107      2.00000
    263      -3.6748      2.00000
    264      -3.6035      2.00000
    265      -3.5984      2.00000
    266      -3.5828      2.00000
    267      -3.4951      2.00000
    268      -3.4162      2.00000
    269      -2.3155      2.00000
    270      -2.2860      2.00000
    271      -2.2746      2.00000
    272      -2.2184      2.00000
    273      -2.1024      2.00000
    274      -2.0771      2.00000
    275      -1.9741      2.00000
    276      -1.9606      2.00000
    277      -1.9215      1.99979
    278      -1.8721      1.97882
    279      -1.8619      1.95646
    280      -1.8190      1.57875
    281      -1.7861      0.89991
    282      -0.8611      0.00000
    283      -0.2237      0.00000
    284       0.1421      0.00000
    285       0.3119      0.00000
    286       0.5840      0.00000
    287       0.6970      0.00000
    288       0.7188      0.00000
    289       0.7504      0.00000
    290       1.1217      0.00000
    291       1.2217      0.00000
    292       1.4246      0.00000
    293       1.5170      0.00000
    294       1.5762      0.00000
    295       1.7142      0.00000
    296       1.9013      0.00000
    297       1.9597      0.00000
    298       2.0179      0.00000
    299       2.0269      0.00000
    300       2.1579      0.00000
    301       2.2411      0.00000
    302       2.3321      0.00000
    303       2.3472      0.00000
    304       2.3736      0.00000
    305       2.5225      0.00000
    306       2.5259      0.00000
    307       2.5802      0.00000
    308       2.6012      0.00000
    309       2.6433      0.00000
    310       2.6448      0.00000
    311       2.7570      0.00000
    312       2.7950      0.00000
    313       2.8499      0.00000
    314       2.8704      0.00000
    315       2.8909      0.00000
    316       3.0223      0.00000
    317       3.0855      0.00000
    318       3.0873      0.00000
    319       3.1089      0.00000
    320       3.1255      0.00000
    321       3.1336      0.00000
    322       3.1701      0.00000
    323       3.2160      0.00000
    324       3.2775      0.00000
    325       3.3104      0.00000
    326       3.3234      0.00000
    327       3.3687      0.00000
    328       3.4600      0.00000
    329       3.4720      0.00000
    330       3.4815      0.00000
    331       3.5208      0.00000
    332       3.5701      0.00000
    333       3.6111      0.00000
    334       3.6152      0.00000
    335       3.6905      0.00000
    336       3.6965      0.00000
    337       3.7303      0.00000
    338       3.7435      0.00000
    339       3.7698      0.00000
    340       3.8855      0.00000
    341       3.8921      0.00000
    342       3.9067      0.00000
    343       3.9334      0.00000
    344       3.9603      0.00000
    345       3.9866      0.00000
    346       4.0130      0.00000
    347       4.0692      0.00000
    348       4.0739      0.00000
    349       4.1149      0.00000
    350       4.1538      0.00000
    351       4.1907      0.00000
    352       4.2405      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.3368      2.00000
      2     -31.8631      2.00000
      3     -31.1608      2.00000
      4     -31.1607      2.00000
      5     -30.4177      2.00000
      6     -30.1066      2.00000
      7     -29.8721      2.00000
      8     -29.8708      2.00000
      9     -28.6402      2.00000
     10     -28.6330      2.00000
     11     -27.9925      2.00000
     12     -27.9877      2.00000
     13     -26.2815      2.00000
     14     -25.9275      2.00000
     15     -25.7592      2.00000
     16     -25.7534      2.00000
     17     -25.2298      2.00000
     18     -25.1738      2.00000
     19     -25.1291      2.00000
     20     -24.8565      2.00000
     21     -24.8493      2.00000
     22     -24.8448      2.00000
     23     -24.8426      2.00000
     24     -24.6341      2.00000
     25     -24.6069      2.00000
     26     -24.4904      2.00000
     27     -24.4180      2.00000
     28     -24.3701      2.00000
     29     -24.3694      2.00000
     30     -24.3425      2.00000
     31     -24.1642      2.00000
     32     -24.1635      2.00000
     33     -24.1352      2.00000
     34     -24.1340      2.00000
     35     -24.0742      2.00000
     36     -24.0727      2.00000
     37     -23.7356      2.00000
     38     -23.7339      2.00000
     39     -23.7055      2.00000
     40     -23.6707      2.00000
     41     -23.1792      2.00000
     42     -23.1776      2.00000
     43     -22.8364      2.00000
     44     -22.7860      2.00000
     45     -22.7856      2.00000
     46     -22.5394      2.00000
     47     -22.2554      2.00000
     48     -22.2503      2.00000
     49     -22.0493      2.00000
     50     -22.0480      2.00000
     51     -20.2874      2.00000
     52     -20.2860      2.00000
     53     -20.2164      2.00000
     54     -20.2114      2.00000
     55     -20.1929      2.00000
     56     -20.1903      2.00000
     57     -20.1420      2.00000
     58     -20.1410      2.00000
     59     -20.0755      2.00000
     60     -20.0746      2.00000
     61     -19.7258      2.00000
     62     -19.7207      2.00000
     63     -19.3327      2.00000
     64     -17.6457      2.00000
     65     -17.5476      2.00000
     66     -17.4693      2.00000
     67     -16.5653      2.00000
     68     -16.1696      2.00000
     69     -15.8587      2.00000
     70     -15.7738      2.00000
     71     -15.7655      2.00000
     72     -15.6951      2.00000
     73     -15.5936      2.00000
     74     -15.4250      2.00000
     75     -15.1481      2.00000
     76     -15.1362      2.00000
     77     -14.7230      2.00000
     78     -14.7156      2.00000
     79     -14.6571      2.00000
     80     -14.6548      2.00000
     81     -14.6087      2.00000
     82     -14.6048      2.00000
     83     -14.3106      2.00000
     84     -14.2497      2.00000
     85     -14.0686      2.00000
     86     -14.0483      2.00000
     87     -14.0155      2.00000
     88     -14.0044      2.00000
     89     -13.9186      2.00000
     90     -13.8959      2.00000
     91     -13.7237      2.00000
     92     -13.6599      2.00000
     93     -13.5931      2.00000
     94     -13.5865      2.00000
     95     -13.5625      2.00000
     96     -13.5419      2.00000
     97     -13.4681      2.00000
     98     -13.4617      2.00000
     99     -13.4603      2.00000
    100     -13.3958      2.00000
    101     -13.3774      2.00000
    102     -13.3088      2.00000
    103     -13.3063      2.00000
    104     -13.1810      2.00000
    105     -13.0659      2.00000
    106     -13.0387      2.00000
    107     -12.8077      2.00000
    108     -12.7858      2.00000
    109     -12.6707      2.00000
    110     -12.3405      2.00000
    111     -12.0467      2.00000
    112     -12.0187      2.00000
    113     -11.7498      2.00000
    114     -11.6866      2.00000
    115     -11.6643      2.00000
    116     -11.6270      2.00000
    117     -11.5089      2.00000
    118     -11.4678      2.00000
    119     -11.3374      2.00000
    120     -11.3088      2.00000
    121     -11.1473      2.00000
    122     -11.1044      2.00000
    123     -11.0397      2.00000
    124     -10.9834      2.00000
    125     -10.7890      2.00000
    126     -10.7647      2.00000
    127     -10.6980      2.00000
    128     -10.6875      2.00000
    129     -10.5341      2.00000
    130     -10.5021      2.00000
    131     -10.4940      2.00000
    132     -10.4828      2.00000
    133     -10.3342      2.00000
    134     -10.3253      2.00000
    135     -10.2121      2.00000
    136     -10.1908      2.00000
    137     -10.1697      2.00000
    138     -10.1075      2.00000
    139     -10.0445      2.00000
    140      -9.9685      2.00000
    141      -9.8362      2.00000
    142      -9.8131      2.00000
    143      -9.7978      2.00000
    144      -9.6696      2.00000
    145      -9.6504      2.00000
    146      -9.5544      2.00000
    147      -9.4214      2.00000
    148      -9.0967      2.00000
    149      -9.0831      2.00000
    150      -9.0702      2.00000
    151      -9.0619      2.00000
    152      -8.8271      2.00000
    153      -8.7868      2.00000
    154      -8.5058      2.00000
    155      -8.4732      2.00000
    156      -8.4205      2.00000
    157      -8.4019      2.00000
    158      -8.3950      2.00000
    159      -8.3780      2.00000
    160      -8.3395      2.00000
    161      -8.2592      2.00000
    162      -8.2247      2.00000
    163      -8.1998      2.00000
    164      -8.1645      2.00000
    165      -8.1036      2.00000
    166      -8.0787      2.00000
    167      -7.9354      2.00000
    168      -7.9237      2.00000
    169      -7.9158      2.00000
    170      -7.8516      2.00000
    171      -7.7741      2.00000
    172      -7.7473      2.00000
    173      -7.7300      2.00000
    174      -7.6966      2.00000
    175      -7.6732      2.00000
    176      -7.6579      2.00000
    177      -7.6492      2.00000
    178      -7.5850      2.00000
    179      -7.5676      2.00000
    180      -7.5402      2.00000
    181      -7.5068      2.00000
    182      -7.3947      2.00000
    183      -7.3851      2.00000
    184      -7.3072      2.00000
    185      -7.2899      2.00000
    186      -7.2621      2.00000
    187      -7.2438      2.00000
    188      -7.1880      2.00000
    189      -7.1689      2.00000
    190      -7.1599      2.00000
    191      -7.1351      2.00000
    192      -7.1128      2.00000
    193      -7.1056      2.00000
    194      -7.0725      2.00000
    195      -6.9466      2.00000
    196      -6.9325      2.00000
    197      -6.8043      2.00000
    198      -6.7965      2.00000
    199      -6.7496      2.00000
    200      -6.6731      2.00000
    201      -6.5966      2.00000
    202      -6.5684      2.00000
    203      -6.5434      2.00000
    204      -6.5156      2.00000
    205      -6.4593      2.00000
    206      -6.3958      2.00000
    207      -6.3785      2.00000
    208      -6.3626      2.00000
    209      -6.2811      2.00000
    210      -6.2808      2.00000
    211      -6.1925      2.00000
    212      -6.1802      2.00000
    213      -6.1556      2.00000
    214      -6.0962      2.00000
    215      -6.0709      2.00000
    216      -6.0399      2.00000
    217      -5.8410      2.00000
    218      -5.8048      2.00000
    219      -5.7901      2.00000
    220      -5.7634      2.00000
    221      -5.7417      2.00000
    222      -5.6753      2.00000
    223      -5.5801      2.00000
    224      -5.5686      2.00000
    225      -5.5307      2.00000
    226      -5.4935      2.00000
    227      -5.4796      2.00000
    228      -5.4384      2.00000
    229      -5.2997      2.00000
    230      -5.2810      2.00000
    231      -5.1796      2.00000
    232      -5.1620      2.00000
    233      -4.9591      2.00000
    234      -4.9183      2.00000
    235      -4.8232      2.00000
    236      -4.8019      2.00000
    237      -4.7765      2.00000
    238      -4.6651      2.00000
    239      -4.6362      2.00000
    240      -4.6166      2.00000
    241      -4.5749      2.00000
    242      -4.3943      2.00000
    243      -4.3920      2.00000
    244      -4.3289      2.00000
    245      -4.2881      2.00000
    246      -4.1528      2.00000
    247      -4.1411      2.00000
    248      -4.1192      2.00000
    249      -4.1130      2.00000
    250      -4.0566      2.00000
    251      -4.0521      2.00000
    252      -4.0191      2.00000
    253      -4.0100      2.00000
    254      -3.9155      2.00000
    255      -3.8791      2.00000
    256      -3.8587      2.00000
    257      -3.8254      2.00000
    258      -3.8229      2.00000
    259      -3.7891      2.00000
    260      -3.7470      2.00000
    261      -3.7429      2.00000
    262      -3.7273      2.00000
    263      -3.6751      2.00000
    264      -3.6010      2.00000
    265      -3.5936      2.00000
    266      -3.5745      2.00000
    267      -3.5005      2.00000
    268      -3.4195      2.00000
    269      -2.3047      2.00000
    270      -2.2933      2.00000
    271      -2.2690      2.00000
    272      -2.2219      2.00000
    273      -2.0824      2.00000
    274      -2.0590      2.00000
    275      -1.9766      2.00000
    276      -1.9614      2.00000
    277      -1.9309      1.99993
    278      -1.8767      1.98519
    279      -1.8636      1.96110
    280      -1.8229      1.64007
    281      -1.5945      0.00000
    282      -0.7071      0.00000
    283      -0.3001      0.00000
    284      -0.0835      0.00000
    285      -0.0403      0.00000
    286       0.4481      0.00000
    287       0.7174      0.00000
    288       0.8173      0.00000
    289       1.0603      0.00000
    290       1.1321      0.00000
    291       1.3688      0.00000
    292       1.5053      0.00000
    293       1.5485      0.00000
    294       1.5879      0.00000
    295       1.7665      0.00000
    296       1.8178      0.00000
    297       1.9855      0.00000
    298       2.0018      0.00000
    299       2.0866      0.00000
    300       2.2248      0.00000
    301       2.2259      0.00000
    302       2.3317      0.00000
    303       2.3843      0.00000
    304       2.4369      0.00000
    305       2.4845      0.00000
    306       2.5183      0.00000
    307       2.5683      0.00000
    308       2.6349      0.00000
    309       2.6990      0.00000
    310       2.7442      0.00000
    311       2.7803      0.00000
    312       2.8624      0.00000
    313       2.8641      0.00000
    314       2.9285      0.00000
    315       2.9608      0.00000
    316       2.9863      0.00000
    317       3.0181      0.00000
    318       3.0382      0.00000
    319       3.0918      0.00000
    320       3.1250      0.00000
    321       3.1295      0.00000
    322       3.1773      0.00000
    323       3.2221      0.00000
    324       3.2665      0.00000
    325       3.3072      0.00000
    326       3.3465      0.00000
    327       3.3845      0.00000
    328       3.4005      0.00000
    329       3.4351      0.00000
    330       3.5208      0.00000
    331       3.5477      0.00000
    332       3.5683      0.00000
    333       3.6024      0.00000
    334       3.6028      0.00000
    335       3.6478      0.00000
    336       3.6610      0.00000
    337       3.6990      0.00000
    338       3.7050      0.00000
    339       3.7735      0.00000
    340       3.8262      0.00000
    341       3.8391      0.00000
    342       3.8599      0.00000
    343       3.8851      0.00000
    344       3.9146      0.00000
    345       3.9189      0.00000
    346       3.9679      0.00000
    347       3.9729      0.00000
    348       4.0031      0.00000
    349       4.0599      0.00000
    350       4.0964      0.00000
    351       4.1155      0.00000
    352       4.2053      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.646  -0.306   0.000  -0.003   0.003   0.000  -0.003   0.003
 -0.306  -1.858   0.000  -0.004   0.005   0.000  -0.004   0.005
  0.000   0.000 -17.278   0.000  -0.000 -17.013   0.000  -0.000
 -0.003  -0.004   0.000 -17.292  -0.005   0.000 -17.026  -0.005
  0.003   0.005  -0.000  -0.005 -17.291  -0.000  -0.005 -17.026
  0.000   0.000 -17.013   0.000  -0.000 -16.745   0.000  -0.000
 -0.003  -0.004   0.000 -17.026  -0.005   0.000 -16.758  -0.005
  0.003   0.005  -0.000  -0.005 -17.026  -0.000  -0.005 -16.757
 -0.000  -0.000   0.004   0.000   0.000   0.004   0.000   0.000
  0.000   0.000  -0.004   0.000   0.000  -0.004   0.000   0.000
 -0.003  -0.001  -0.000  -0.005  -0.003  -0.000  -0.005  -0.003
 -0.004  -0.001   0.000   0.004  -0.003   0.000   0.004  -0.003
 -0.005  -0.001  -0.000   0.001   0.004  -0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.059   0.069   0.000   0.060  -0.070   0.000   0.000   0.002   0.003   0.004
 -0.006   0.201   0.000   0.082  -0.187   0.000  -0.051   0.145   0.000   0.000  -0.008  -0.012  -0.011
  0.000   0.000   3.740   0.000   0.000  -1.644   0.000   0.000  -0.060   0.056   0.000   0.000   0.000
 -0.059   0.082   0.000   2.771  -0.400   0.000  -0.834   0.342   0.000   0.000   0.017  -0.014  -0.040
  0.069  -0.187   0.000  -0.400   2.799   0.000   0.342  -0.856   0.000   0.000   0.033  -0.019  -0.011
  0.000   0.000  -1.644   0.000   0.000   1.562   0.000   0.000   0.048  -0.043   0.000   0.000   0.000
  0.060  -0.051   0.000  -0.834   0.342   0.000   0.907  -0.286   0.000   0.000  -0.008   0.008   0.034
 -0.070   0.145   0.000   0.342  -0.856   0.000  -0.286   0.922   0.000   0.000  -0.025   0.021   0.003
  0.000   0.000  -0.060   0.000   0.000   0.048   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.056   0.000   0.000  -0.043   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000   0.017   0.033   0.000  -0.008  -0.025   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.012   0.000  -0.014  -0.019   0.000   0.008   0.021   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.040  -0.011   0.000   0.034   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196591
  Edisp (eV):   -8.19797

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89048.11493 87986.65462-99634.09411    -0.00000    -0.00000   306.79217
  Hartree 98174.77371 97802.26023-86225.25305     0.00000    -0.00000   216.44713
  E(xc)   -2500.75490 -2504.31947 -2505.65357     0.00000     0.00000     0.39759
  Local  ************************178133.33113    -0.00000     0.00000  -496.35748
  n-local  -660.67968  -680.87737  -683.66570    -0.00000     0.00000    -2.56303
  augment   149.95676   159.21717   162.21342    -0.00000    -0.00000    -1.77678
  Kinetic 10099.47244 10285.32599 10285.40007     0.00001     0.00000   -20.25394
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.39795    -8.71856    -6.82150     0.00000    -0.00000     0.14132
  -------------------------------------------------------------------------------------
  Total     -10.95523    -0.55666    -5.89539     0.00000     0.00000     2.82700
  in kB      -4.76380    -0.24206    -2.56357     0.00000     0.00000     1.22930
  external pressure =       -2.52 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.192E+03 0.623E-12 0.737E+03   -.190E+03 0.178E-12 -.739E+03   -.176E+01 0.000E+00 0.139E+01   0.924E-02 -.299E-12 -.737E-02
   -.141E+03 0.170E-12 -.325E+02   0.142E+03 -.320E-11 0.300E+02   -.116E+01 0.000E+00 0.240E+01   0.105E-02 0.574E-12 0.197E-02
   0.289E+02 -.478E+02 0.116E+03   -.292E+02 0.470E+02 -.120E+03   0.276E+00 0.746E+00 0.409E+01   -.716E-02 -.112E-01 0.506E-02
   0.289E+02 0.478E+02 0.116E+03   -.292E+02 -.470E+02 -.120E+03   0.276E+00 -.746E+00 0.409E+01   -.716E-02 0.112E-01 0.506E-02
   -.117E+03 0.127E-11 0.635E+02   0.116E+03 -.106E-11 -.656E+02   0.117E+01 0.000E+00 0.224E+01   0.158E-01 -.563E-12 0.226E-01
   0.159E+03 0.474E-12 0.118E+04   -.155E+03 -.125E-12 -.117E+04   -.376E+01 0.000E+00 -.179E+01   -.205E-02 0.229E-12 -.808E-02
   -.128E+03 -.115E+03 0.985E+03   0.128E+03 0.114E+03 -.986E+03   0.285E+00 0.993E+00 0.311E+00   -.698E-02 0.119E-01 -.864E-02
   -.128E+03 0.115E+03 0.985E+03   0.128E+03 -.114E+03 -.986E+03   0.285E+00 -.993E+00 0.311E+00   -.698E-02 -.119E-01 -.864E-02
   0.101E+02 -.194E+02 0.959E+02   -.103E+02 0.191E+02 -.977E+02   0.129E+00 0.172E+00 0.168E+01   0.963E-03 -.470E-02 -.178E-02
   0.101E+02 0.194E+02 0.959E+02   -.103E+02 -.191E+02 -.977E+02   0.129E+00 -.172E+00 0.168E+01   0.963E-03 0.470E-02 -.178E-02
   0.120E+02 0.374E+01 -.193E+03   -.126E+02 -.341E+01 0.193E+03   0.518E+00 -.298E+00 -.101E+00   0.102E-02 0.209E-03 0.804E-03
   0.120E+02 -.374E+01 -.193E+03   -.126E+02 0.341E+01 0.193E+03   0.518E+00 0.298E+00 -.101E+00   0.102E-02 -.209E-03 0.804E-03
   -.771E+01 0.117E-11 -.219E+03   0.777E+01 -.215E-12 0.218E+03   -.220E-01 0.000E+00 0.742E+00   0.190E-03 0.178E-12 0.219E-02
   0.103E+02 0.789E-12 -.262E+03   -.100E+02 -.166E-11 0.258E+03   -.238E+00 0.000E+00 0.327E+01   0.130E-02 -.593E-13 0.109E-02
   0.119E+02 -.154E+02 -.147E+03   -.113E+02 0.156E+02 0.147E+03   -.843E+00 -.156E+00 0.389E+00   -.123E-02 -.792E-03 0.263E-02
   0.119E+02 0.154E+02 -.147E+03   -.113E+02 -.156E+02 0.147E+03   -.843E+00 0.156E+00 0.389E+00   -.123E-02 0.792E-03 0.263E-02
   -.830E+01 0.389E+02 -.300E+03   0.117E+02 -.379E+02 0.294E+03   -.303E+01 -.103E+01 0.589E+01   0.397E-03 -.274E-02 0.587E-02
   -.830E+01 -.389E+02 -.300E+03   0.117E+02 0.379E+02 0.294E+03   -.303E+01 0.103E+01 0.589E+01   0.397E-03 0.274E-02 0.587E-02
   -.127E+01 0.269E+02 -.367E+03   0.781E+00 -.244E+02 0.366E+03   0.706E+00 -.250E+01 0.900E+00   0.481E-03 0.182E-02 0.336E-02
   -.127E+01 -.269E+02 -.367E+03   0.781E+00 0.244E+02 0.366E+03   0.706E+00 0.250E+01 0.900E+00   0.481E-03 -.182E-02 0.336E-02
   0.414E+02 0.231E+02 0.733E+03   -.423E+02 -.213E+02 -.737E+03   0.101E+01 -.224E+01 0.373E+01   -.197E-02 0.110E-01 0.390E-03
   0.414E+02 -.231E+02 0.733E+03   -.423E+02 0.213E+02 -.737E+03   0.101E+01 0.224E+01 0.373E+01   -.197E-02 -.110E-01 0.390E-03
   -.333E+02 0.511E+02 0.655E+03   0.344E+02 -.501E+02 -.660E+03   -.119E+01 -.896E+00 0.402E+01   -.175E-02 0.764E-02 -.156E-01
   -.333E+02 -.511E+02 0.655E+03   0.344E+02 0.501E+02 -.660E+03   -.119E+01 0.896E+00 0.402E+01   -.175E-02 -.764E-02 -.156E-01
   0.144E+03 -.305E-13 -.591E+02   -.144E+03 -.586E-12 0.586E+02   0.633E+00 0.000E+00 0.516E+00   0.417E-03 0.569E-12 -.242E-02
   0.532E+02 -.500E-11 -.802E+03   -.536E+02 0.168E-12 0.803E+03   0.538E+00 0.000E+00 -.364E+00   -.553E-02 -.618E-12 -.322E-03
   0.718E+02 -.933E+02 -.278E+03   -.722E+02 0.942E+02 0.277E+03   0.256E+00 -.103E+01 0.898E+00   -.455E-02 0.177E-02 0.843E-02
   0.718E+02 0.933E+02 -.278E+03   -.722E+02 -.942E+02 0.277E+03   0.256E+00 0.103E+01 0.898E+00   -.455E-02 -.177E-02 0.843E-02
   0.553E+02 0.709E-12 0.187E+03   -.556E+02 -.584E-12 -.193E+03   0.187E+00 0.000E+00 0.582E+01   0.673E-03 -.165E-12 0.836E-02
   0.601E+02 0.112E-11 0.681E+03   -.609E+02 -.248E-12 -.682E+03   0.976E+00 0.000E+00 0.134E+01   0.717E-02 0.237E-13 -.422E-02
   -.349E+02 -.713E+02 0.268E+03   0.345E+02 0.712E+02 -.269E+03   0.440E+00 0.317E-01 0.682E+00   0.616E-03 0.776E-02 -.256E-02
   -.349E+02 0.713E+02 0.268E+03   0.345E+02 -.712E+02 -.269E+03   0.440E+00 -.317E-01 0.682E+00   0.616E-03 -.776E-02 -.256E-02
   0.180E+02 -.116E+03 -.858E+03   -.170E+02 0.138E+03 0.896E+03   -.877E+00 -.218E+02 -.380E+02   0.379E-02 0.136E-02 -.103E-02
   0.180E+02 0.116E+03 -.858E+03   -.170E+02 -.138E+03 0.896E+03   -.877E+00 0.218E+02 -.380E+02   0.379E-02 -.136E-02 -.103E-02
   -.547E+02 0.284E+03 -.542E+03   0.599E+02 -.318E+03 0.558E+03   -.551E+01 0.343E+02 -.160E+02   0.123E-02 -.305E-02 0.508E-02
   -.547E+02 -.284E+03 -.542E+03   0.599E+02 0.318E+03 0.558E+03   -.551E+01 -.343E+02 -.160E+02   0.123E-02 0.305E-02 0.508E-02
   0.203E+03 0.501E+02 -.170E+03   -.240E+03 -.534E+02 0.153E+03   0.373E+02 0.338E+01 0.168E+02   0.971E-02 -.142E-01 0.789E-02
   0.203E+03 -.501E+02 -.170E+03   -.240E+03 0.534E+02 0.153E+03   0.373E+02 -.338E+01 0.168E+02   0.971E-02 0.142E-01 0.789E-02
   -.439E+02 -.141E+03 -.643E+03   0.485E+02 0.163E+03 0.667E+03   -.471E+01 -.226E+02 -.237E+02   0.322E-02 0.186E-02 0.907E-02
   -.439E+02 0.141E+03 -.643E+03   0.485E+02 -.163E+03 0.667E+03   -.471E+01 0.226E+02 -.237E+02   0.322E-02 -.186E-02 0.907E-02
   -.130E+03 0.219E+03 -.510E+03   0.148E+03 -.253E+03 0.514E+03   -.176E+02 0.344E+02 -.443E+01   0.154E-02 -.248E-02 0.753E-02
   -.130E+03 -.219E+03 -.510E+03   0.148E+03 0.253E+03 0.514E+03   -.176E+02 -.344E+02 -.443E+01   0.154E-02 0.248E-02 0.753E-02
   0.252E+03 0.180E+02 -.156E+03   -.292E+03 -.228E+02 0.130E+03   0.403E+02 0.484E+01 0.260E+02   0.181E-02 0.161E-02 0.542E-02
   0.252E+03 -.180E+02 -.156E+03   -.292E+03 0.228E+02 0.130E+03   0.403E+02 -.484E+01 0.260E+02   0.181E-02 -.161E-02 0.542E-02
   -.180E+03 -.562E+02 0.698E+02   0.210E+03 0.664E+02 -.111E+03   -.307E+02 -.102E+02 0.413E+02   0.444E-02 -.646E-02 0.581E-02
   -.180E+03 0.562E+02 0.698E+02   0.210E+03 -.664E+02 -.111E+03   -.307E+02 0.102E+02 0.413E+02   0.444E-02 0.646E-02 0.581E-02
   -.182E+03 -.440E+02 -.460E+02   0.213E+03 0.565E+02 0.118E+02   -.315E+02 -.126E+02 0.343E+02   -.506E-02 -.118E-01 0.569E-02
   -.182E+03 0.440E+02 -.460E+02   0.213E+03 -.565E+02 0.118E+02   -.315E+02 0.126E+02 0.343E+02   -.506E-02 0.118E-01 0.569E-02
   0.812E+02 -.326E-11 -.550E+03   -.572E+02 -.204E-11 0.559E+03   -.238E+02 0.000E+00 -.900E+01   -.197E-02 -.411E-14 0.604E-02
   0.270E+02 0.480E+02 0.241E+01   -.109E+02 -.131E+02 0.129E+02   -.161E+02 -.348E+02 -.152E+02   -.144E-02 -.744E-02 -.580E-02
   0.270E+02 -.480E+02 0.241E+01   -.109E+02 0.131E+02 0.129E+02   -.161E+02 0.348E+02 -.152E+02   -.144E-02 0.744E-02 -.580E-02
   -.837E+02 -.310E+02 -.743E+03   0.886E+02 0.112E+02 0.772E+03   -.482E+01 0.198E+02 -.296E+02   0.209E-02 0.903E-02 -.129E-03
   -.837E+02 0.310E+02 -.743E+03   0.886E+02 -.112E+02 0.772E+03   -.482E+01 -.198E+02 -.296E+02   0.209E-02 -.903E-02 -.129E-03
   -.529E+02 0.104E+03 -.697E+03   0.388E+02 -.732E+02 0.714E+03   0.142E+02 -.311E+02 -.178E+02   -.879E-02 -.147E-01 0.860E-02
   -.529E+02 -.104E+03 -.697E+03   0.388E+02 0.732E+02 0.714E+03   0.142E+02 0.311E+02 -.178E+02   -.879E-02 0.147E-01 0.860E-02
   -.228E+02 0.200E+02 0.152E+03   0.168E+02 -.149E+02 -.193E+03   0.596E+01 -.520E+01 0.410E+02   -.392E-03 -.385E-02 0.162E-02
   -.228E+02 -.200E+02 0.152E+03   0.168E+02 0.149E+02 -.193E+03   0.596E+01 0.520E+01 0.410E+02   -.392E-03 0.385E-02 0.162E-02
   -.478E+02 0.425E-12 0.462E+03   0.404E+02 0.113E-12 -.506E+03   0.735E+01 0.000E+00 0.437E+02   -.499E-02 0.225E-12 -.219E-02
   -.137E+03 -.214E+03 0.896E+03   0.153E+03 0.252E+03 -.920E+03   -.161E+02 -.387E+02 0.246E+02   0.111E-02 0.270E-02 0.239E-02
   -.137E+03 0.214E+03 0.896E+03   0.153E+03 -.252E+03 -.920E+03   -.161E+02 0.387E+02 0.246E+02   0.111E-02 -.270E-02 0.239E-02
   -.259E+01 0.315E+03 0.727E+03   0.921E+01 -.355E+03 -.731E+03   -.675E+01 0.404E+02 0.394E+01   0.169E-03 0.121E-01 -.806E-02
   -.259E+01 -.315E+03 0.727E+03   0.921E+01 0.355E+03 -.731E+03   -.675E+01 -.404E+02 0.394E+01   0.169E-03 -.121E-01 -.806E-02
   -.173E+03 -.106E+03 0.997E+03   0.204E+03 0.125E+03 -.103E+04   -.313E+02 -.194E+02 0.320E+02   -.802E-02 0.555E-02 -.128E-02
   -.173E+03 0.106E+03 0.997E+03   0.204E+03 -.125E+03 -.103E+04   -.313E+02 0.194E+02 0.320E+02   -.802E-02 -.555E-02 -.128E-02
   0.310E+03 -.133E+02 0.868E+03   -.355E+03 0.192E+02 -.885E+03   0.455E+02 -.592E+01 0.173E+02   0.402E-02 0.752E-02 0.167E-02
   0.310E+03 0.133E+02 0.868E+03   -.355E+03 -.192E+02 -.885E+03   0.455E+02 0.592E+01 0.173E+02   0.402E-02 -.752E-02 0.167E-02
   0.630E+02 0.169E+03 0.904E+03   -.816E+02 -.198E+03 -.934E+03   0.186E+02 0.291E+02 0.297E+02   0.725E-02 0.137E-01 -.670E-02
   0.630E+02 -.169E+03 0.904E+03   -.816E+02 0.198E+03 -.934E+03   0.186E+02 -.291E+02 0.297E+02   0.725E-02 -.137E-01 -.670E-02
   -.201E+03 0.215E+03 0.500E+03   0.232E+03 -.239E+03 -.486E+03   -.309E+02 0.241E+02 -.144E+02   -.646E-02 0.143E-01 -.739E-02
   -.201E+03 -.215E+03 0.500E+03   0.232E+03 0.239E+03 -.486E+03   -.309E+02 -.241E+02 -.144E+02   -.646E-02 -.143E-01 -.739E-02
   0.462E+01 -.138E+03 0.261E+03   0.517E+00 0.157E+03 -.229E+03   -.524E+01 -.193E+02 -.325E+02   -.594E-03 0.729E-02 -.521E-02
   0.462E+01 0.138E+03 0.261E+03   0.517E+00 -.157E+03 -.229E+03   -.524E+01 0.193E+02 -.325E+02   -.594E-03 -.729E-02 -.521E-02
   0.116E+03 0.214E+00 0.281E+03   -.135E+03 0.114E+02 -.255E+03   0.191E+02 -.116E+02 -.266E+02   0.871E-04 0.382E-02 -.166E-01
   0.116E+03 -.214E+00 0.281E+03   -.135E+03 -.114E+02 -.255E+03   0.191E+02 0.116E+02 -.266E+02   0.871E-04 -.382E-02 -.166E-01
   -.739E+01 0.150E-11 -.791E+03   -.170E+02 -.660E-12 0.767E+03   0.243E+02 0.000E+00 0.241E+02   0.182E-01 -.506E-12 0.172E-02
   0.523E+02 0.103E-11 -.859E+03   -.509E+02 -.564E-12 0.831E+03   -.130E+01 0.000E+00 0.280E+02   -.786E-02 0.977E-12 -.714E-02
   -.689E+02 0.828E-12 -.831E+03   0.463E+02 -.485E-12 0.801E+03   0.225E+02 0.000E+00 0.308E+02   -.436E-02 0.103E-11 -.158E-01
   0.880E+01 0.696E+02 0.245E+03   -.157E+02 -.533E+02 -.216E+03   0.674E+01 -.165E+02 -.290E+02   -.494E-02 0.828E-02 -.227E-02
   0.880E+01 -.696E+02 0.245E+03   -.157E+02 0.533E+02 -.216E+03   0.674E+01 0.165E+02 -.290E+02   -.494E-02 -.828E-02 -.227E-02
   0.876E+02 0.329E+02 -.780E+03   -.112E+03 -.335E+02 0.756E+03   0.246E+02 0.604E+00 0.242E+02   0.191E-02 -.115E-01 0.381E-02
   0.876E+02 -.329E+02 -.780E+03   -.112E+03 0.335E+02 0.756E+03   0.246E+02 -.604E+00 0.242E+02   0.191E-02 0.115E-01 0.381E-02
   0.412E+02 -.422E+01 -.792E+03   -.404E+02 0.324E+02 0.772E+03   -.687E+00 -.280E+02 0.199E+02   0.761E-03 -.249E-02 0.113E-03
   0.412E+02 0.422E+01 -.792E+03   -.404E+02 -.324E+02 0.772E+03   -.687E+00 0.280E+02 0.199E+02   0.761E-03 0.249E-02 0.113E-03
   -.238E+02 0.211E+02 0.352E+03   0.292E+02 0.678E+01 -.332E+03   -.537E+01 -.279E+02 -.201E+02   0.712E-02 0.554E-02 -.816E-03
   -.238E+02 -.211E+02 0.352E+03   0.292E+02 -.678E+01 -.332E+03   -.537E+01 0.279E+02 -.201E+02   0.712E-02 -.554E-02 -.816E-03
   0.400E+02 -.190E-11 -.407E+03   -.764E+01 -.117E-11 0.406E+03   -.323E+02 0.000E+00 0.975E+00   0.308E-03 0.355E-12 0.527E-02
   0.333E+02 0.544E-13 0.109E+01   -.341E+02 -.341E-12 -.760E+01   0.746E+00 0.000E+00 0.635E+01   -.196E-03 0.325E-13 -.255E-03
   0.777E+02 -.339E-12 -.121E+03   -.849E+02 -.773E-13 0.124E+03   0.700E+01 0.000E+00 -.337E+01   -.152E-02 -.295E-13 0.106E-02
   0.666E+02 0.207E+02 0.296E+02   -.740E+02 -.217E+02 -.315E+02   0.724E+01 0.863E+00 0.181E+01   0.202E-04 -.202E-02 -.536E-03
   0.666E+02 -.207E+02 0.296E+02   -.740E+02 0.217E+02 -.315E+02   0.724E+01 -.863E+00 0.181E+01   0.202E-04 0.202E-02 -.536E-03
   -.144E+02 0.893E+02 0.389E+01   0.175E+02 -.971E+02 -.440E+01   -.300E+01 0.772E+01 0.582E+00   0.299E-03 -.210E-02 -.123E-02
   -.144E+02 -.893E+02 0.389E+01   0.175E+02 0.971E+02 -.440E+01   -.300E+01 -.772E+01 0.582E+00   0.299E-03 0.210E-02 -.123E-02
   -.556E+02 -.454E+02 -.651E+02   0.613E+02 0.484E+02 0.612E+02   -.572E+01 -.305E+01 0.379E+01   -.287E-03 0.576E-03 0.277E-03
   -.556E+02 0.454E+02 -.651E+02   0.613E+02 -.484E+02 0.612E+02   -.572E+01 0.305E+01 0.379E+01   -.287E-03 -.576E-03 0.277E-03
   0.254E+02 -.383E+02 -.955E+02   -.319E+02 0.415E+02 0.936E+02   0.646E+01 -.313E+01 0.188E+01   0.111E-02 0.841E-03 0.440E-03
   0.254E+02 0.383E+02 -.955E+02   -.319E+02 -.415E+02 0.936E+02   0.646E+01 0.313E+01 0.188E+01   0.111E-02 -.841E-03 0.440E-03
   -.683E+02 0.375E+02 -.759E+02   0.759E+02 -.378E+02 0.731E+02   -.755E+01 0.302E+00 0.278E+01   -.213E-03 -.153E-02 0.895E-03
   -.683E+02 -.375E+02 -.759E+02   0.759E+02 0.378E+02 0.731E+02   -.755E+01 -.302E+00 0.278E+01   -.213E-03 0.153E-02 0.895E-03
   0.104E+02 0.868E+02 -.104E+03   -.138E+02 -.944E+02 0.104E+03   0.361E+01 0.754E+01 0.441E+00   -.145E-03 -.101E-02 0.101E-02
   0.104E+02 -.868E+02 -.104E+03   -.138E+02 0.944E+02 0.104E+03   0.361E+01 -.754E+01 0.441E+00   -.145E-03 0.101E-02 0.101E-02
   0.141E+02 0.685E+02 -.240E+02   -.155E+02 -.754E+02 0.277E+02   0.141E+01 0.693E+01 -.381E+01   0.185E-04 -.988E-03 -.203E-03
   0.141E+02 -.685E+02 -.240E+02   -.155E+02 0.754E+02 0.277E+02   0.141E+01 -.693E+01 -.381E+01   0.185E-04 0.988E-03 -.203E-03
   -.371E+02 -.501E+02 -.406E+02   0.409E+02 0.554E+02 0.460E+02   -.374E+01 -.530E+01 -.539E+01   -.256E-03 -.110E-02 0.819E-03
   -.371E+02 0.501E+02 -.406E+02   0.409E+02 -.554E+02 0.460E+02   -.374E+01 0.530E+01 -.539E+01   -.256E-03 0.110E-02 0.819E-03
   0.533E+02 -.180E-12 -.107E+01   -.595E+02 0.998E-14 0.637E+01   0.615E+01 0.000E+00 -.540E+01   -.377E-03 0.397E-13 -.114E-02
   -.763E+02 -.131E-12 0.310E+02   0.838E+02 -.790E-15 -.275E+02   -.747E+01 0.000E+00 -.352E+01   -.660E-03 0.373E-13 -.563E-03
   0.555E+01 -.195E-12 -.215E+03   -.630E+01 -.123E-13 0.223E+03   0.721E+00 0.000E+00 -.820E+01   0.127E-02 -.976E-13 0.414E-03
   -.801E+02 0.549E-13 -.111E+03   0.877E+02 -.508E-13 0.109E+03   -.753E+01 0.000E+00 0.165E+01   0.704E-03 -.856E-13 0.813E-04
   0.759E+02 -.467E-12 -.146E+03   -.815E+02 -.210E-12 0.152E+03   0.541E+01 0.000E+00 -.624E+01   -.613E-03 0.711E-13 0.140E-02
   0.129E+02 -.320E-12 -.220E+03   -.157E+02 -.558E-13 0.228E+03   0.275E+01 0.000E+00 -.815E+01   -.529E-03 0.148E-12 -.576E-03
   0.228E+02 0.266E-12 -.222E+03   -.240E+02 -.681E-13 0.230E+03   0.144E+01 0.000E+00 -.795E+01   -.467E-03 0.143E-12 -.473E-03
   -.973E+02 -.122E-12 -.139E+03   0.107E+03 -.872E-13 0.139E+03   -.874E+01 0.000E+00 0.256E+00   0.581E-03 0.130E-12 -.140E-02
   -.325E+02 0.858E+01 0.796E+02   0.379E+02 -.745E+01 -.821E+02   -.524E+01 -.122E+01 0.261E+01   -.996E-03 0.979E-03 -.649E-03
   -.325E+02 -.858E+01 0.796E+02   0.379E+02 0.745E+01 -.821E+02   -.524E+01 0.122E+01 0.261E+01   -.996E-03 -.979E-03 -.649E-03
   0.238E+02 0.635E+02 0.104E+03   -.268E+02 -.694E+02 -.108E+03   0.303E+01 0.594E+01 0.379E+01   0.522E-03 0.987E-03 -.532E-03
   0.238E+02 -.635E+02 0.104E+03   -.268E+02 0.694E+02 -.108E+03   0.303E+01 -.594E+01 0.379E+01   0.522E-03 -.987E-03 -.532E-03
   -.328E+02 0.611E+02 -.191E+03   0.364E+02 -.671E+02 0.196E+03   -.368E+01 0.609E+01 -.435E+01   -.552E-03 -.298E-03 0.217E-04
   -.328E+02 -.611E+02 -.191E+03   0.364E+02 0.671E+02 0.196E+03   -.368E+01 -.609E+01 -.435E+01   -.552E-03 0.298E-03 0.217E-04
   0.206E+01 -.380E+02 -.162E+03   -.669E+00 0.446E+02 0.165E+03   -.143E+01 -.642E+01 -.266E+01   -.179E-04 0.272E-03 0.608E-03
   0.206E+01 0.380E+02 -.162E+03   -.669E+00 -.446E+02 0.165E+03   -.143E+01 0.642E+01 -.266E+01   -.179E-04 -.272E-03 0.608E-03
   0.627E+02 0.518E+02 -.122E+03   -.688E+02 -.574E+02 0.122E+03   0.584E+01 0.542E+01 0.604E+00   -.997E-03 -.983E-03 0.130E-03
   0.627E+02 -.518E+02 -.122E+03   -.688E+02 0.574E+02 0.122E+03   0.584E+01 -.542E+01 0.604E+00   -.997E-03 0.983E-03 0.130E-03
   -.442E+02 0.215E+02 -.205E+03   0.492E+02 -.235E+02 0.211E+03   -.490E+01 0.200E+01 -.647E+01   0.545E-03 -.273E-03 0.571E-03
   -.442E+02 -.215E+02 -.205E+03   0.492E+02 0.235E+02 0.211E+03   -.490E+01 -.200E+01 -.647E+01   0.545E-03 0.273E-03 0.571E-03
   -.235E+02 0.788E+02 0.763E+02   0.266E+02 -.864E+02 -.772E+02   -.291E+01 0.744E+01 0.857E+00   0.127E-02 0.851E-03 -.492E-03
   -.235E+02 -.788E+02 0.763E+02   0.266E+02 0.864E+02 -.772E+02   -.291E+01 -.744E+01 0.857E+00   0.127E-02 -.851E-03 -.492E-03
   0.252E+02 0.360E+01 0.122E+03   -.304E+02 -.385E+01 -.126E+03   0.519E+01 0.272E+00 0.410E+01   -.721E-03 0.165E-02 -.155E-02
   0.252E+02 -.360E+01 0.122E+03   -.304E+02 0.385E+01 -.126E+03   0.519E+01 -.272E+00 0.410E+01   -.721E-03 -.165E-02 -.155E-02
   0.388E+00 -.421E-12 -.447E+02   0.260E+00 -.119E-12 0.493E+02   -.604E+00 0.000E+00 -.499E+01   0.958E-05 -.271E-13 0.287E-02
   0.485E+02 -.531E-12 0.181E+02   -.529E+02 -.235E-12 -.244E+02   0.435E+01 0.000E+00 0.666E+01   -.146E-02 0.162E-13 0.205E-02
 -----------------------------------------------------------------------------------------------
   0.808E+01 0.397E-10 -.234E+03   0.682E-12 -.106E-12 0.665E-11   -.810E+01 0.000E+00 0.234E+03   0.124E-01 0.840E-12 0.189E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39264      8.02780      1.63413         0.056801      0.000000     -0.154893
      4.29408      8.02780      5.43078         0.022664      0.000000     -0.002943
      5.40168     13.01813      4.21500         0.015826     -0.017608      0.100218
      5.40168      3.03747      4.21500         0.015826      0.017608      0.100218
      1.12295      0.00000      4.73099        -0.006806      0.000000      0.173844
      2.18631      0.00000     -0.15212        -0.054099      0.000000     -0.115549
      3.01135      5.62061      1.09721        -0.023073     -0.020692     -0.002540
      3.01135     10.43499      1.09721        -0.023073      0.020692     -0.002540
      9.52488     11.90516      2.81074        -0.031868     -0.079104     -0.096066
      9.52488      4.15044      2.81074        -0.031868      0.079104     -0.096066
      1.24305     11.88682      8.50349        -0.087551      0.025501     -0.048117
      1.24305      4.16878      8.50349        -0.087551     -0.025501     -0.048117
      7.64799      0.00000      9.13898         0.029555      0.000000      0.011991
      3.17987      8.02780      9.04256         0.021998      0.000000     -0.173868
      5.34399     12.80857      7.95487        -0.196375      0.163073      0.099204
      5.34399      3.24703      7.95487        -0.196375     -0.163073      0.099204
      8.43931     13.36429      7.27495         0.320866      0.063493      0.182461
      8.43931      2.69131      7.27495         0.320866     -0.063493      0.182461
      3.48755     10.82489      7.55629         0.211897     -0.123439     -0.027824
      3.48755      5.23071      7.55629         0.211897      0.123439     -0.027824
      9.38827      5.57082      0.53168         0.005209     -0.451393     -0.225939
      9.38827     10.48478      0.53168         0.005209      0.451393     -0.225939
      4.56976      2.73364      1.10682        -0.081171      0.117536     -0.820716
      4.56976     13.32196      1.10682        -0.081171     -0.117536     -0.820716
      1.05844      8.02780      5.40456         0.034851      0.000000     -0.043363
      8.20113      8.02780      9.89098         0.061449      0.000000     -0.005701
      3.71863     14.38527      7.06223        -0.173777     -0.210738     -0.073774
      3.71863      1.67033      7.06223        -0.173777      0.210738     -0.073774
      6.95521      0.00000      4.68585        -0.076712      0.000000      0.312219
     -0.16603      0.00000      2.00850         0.079990      0.000000      0.102459
      5.53936      6.07245      3.60998         0.017196      0.017835     -0.006019
      5.53936      9.98315      3.60998         0.017196     -0.017835     -0.006019
      3.38435     11.64527      8.82522         0.028126     -0.046752     -0.015724
      3.38435      4.41033      8.82522         0.028126      0.046752     -0.015724
      8.91680     12.10274      7.98584        -0.241997      0.127127     -0.111422
      8.91680      3.95286      7.98584        -0.241997     -0.127127     -0.111422
      6.99810     13.20299      6.94755         0.274755      0.093202     -0.178138
      6.99810      2.85261      6.94755         0.274755     -0.093202     -0.178138
      8.55281     14.47351      8.33181        -0.108601      0.026056      0.028796
      8.55281      1.58209      8.33181        -0.108601     -0.026056      0.028796
      3.92479      9.43660      7.91999        -0.005987      0.060218     -0.017077
      3.92479      6.61900      7.91999        -0.005987     -0.060218     -0.017077
      2.12700     10.83275      6.96381         0.037629      0.053124      0.011339
      2.12700      5.22285      6.96381         0.037629     -0.053124      0.011339
      9.30237     13.69089      6.16038        -0.274577     -0.004432      0.038184
      9.30237      2.36471      6.16038        -0.274577      0.004432      0.038184
      4.53560     11.39397      6.68650        -0.213313     -0.077317      0.064398
      4.53560      4.66163      6.68650        -0.213313      0.077317      0.064398
      1.31925      8.02780      8.36927         0.233077      0.000000      0.143869
      8.36952     10.91121      4.34243         0.033323      0.077753      0.066594
      8.36952      5.14439      4.34243         0.033323     -0.077753      0.066594
      1.44338     13.82385      9.08093         0.098271      0.041201      0.018805
      1.44338      2.23175      9.08093         0.098271     -0.041201      0.018805
      6.36760     11.19131      8.98641         0.083466     -0.011969     -0.053402
      6.36760      4.86429      8.98641         0.083466      0.011969     -0.053402
      1.58858     11.01225      3.95798        -0.010018     -0.116092      0.063508
      1.58858      5.04335      3.95798        -0.010018      0.116092      0.063508
      2.88231      8.02780      2.43275        -0.029502      0.000000      0.002251
      4.97344      3.96769      0.40625        -0.162337     -0.252447      0.201621
      4.97344     12.08791      0.40625        -0.162337      0.252447      0.201621
      0.05901      4.06747      0.75807        -0.105535      0.647283      0.022179
      0.05901     11.98813      0.75807        -0.105535     -0.647283      0.022179
      0.80679      6.13325     -0.36992        -0.213445     -0.113659      0.309277
      0.80679      9.92235     -0.36992        -0.213445      0.113659      0.309277
      8.00913      5.82173      0.07665         0.388230     -0.019405      0.138878
      8.00913     10.23387      0.07665         0.388230      0.019405      0.138878
      3.89317      1.77860      0.20948         0.016217      0.172627      0.232482
      3.89317     14.27700      0.20948         0.016217     -0.172627      0.232482
      5.75044      2.08461      1.75947         0.089211     -0.057860      0.219670
      5.75044     13.97099      1.75947         0.089211      0.057860      0.219670
      9.55555      6.11705      1.97239        -0.056553      0.000012     -0.111556
      9.55555      9.93855      1.97239        -0.056553     -0.000012     -0.111556
      3.60972      3.11669      2.24661        -0.144422      0.032124      0.284945
      3.60972     12.93891      2.24661        -0.144422     -0.032124      0.284945
      4.75633      8.02780     10.44068        -0.077376      0.000000      0.061592
      6.18825      0.00000     10.62402         0.134721      0.000000      0.051082
     -0.56554      0.00000     10.62085        -0.087136      0.000000      0.293393
      1.28515      2.54396      3.10929        -0.197711     -0.183443     -0.053860
      1.28515     13.51164      3.10929        -0.197711      0.183443     -0.053860
      5.54272     13.56942      9.81699         0.119174     -0.048499      0.208081
      5.54272      2.48618      9.81699         0.119174      0.048499      0.208081
      0.76398     10.58820      9.98688         0.038445      0.136381      0.031675
      0.76398      5.46740      9.98688         0.038445     -0.136381      0.031675
      7.93720      2.75961      2.83128         0.164923      0.066335      0.140673
      7.93720     13.29599      2.83128         0.164923     -0.066335      0.140673
      5.94170      0.00000      8.12844         0.042087      0.000000     -0.268670
      1.18999      8.02780      7.35093        -0.009902      0.000000     -0.151743
      0.42838      8.02780      8.79451        -0.178891      0.000000      0.001094
      7.41237     10.78358      4.09630        -0.111455     -0.100448     -0.064753
      7.41237      5.27202      4.09630        -0.111455      0.100448     -0.064753
      8.70797      9.99859      4.27062         0.131489     -0.037006      0.056434
      8.70797      6.05701      4.27062         0.131489      0.037006      0.056434
      2.18760     14.23904      8.56021        -0.014756     -0.130724     -0.070832
      2.18760      1.81656      8.56021        -0.014756      0.130724     -0.070832
      0.58407     14.25226      8.80545        -0.041202      0.116766      0.014507
      0.58407      1.80334      8.80545        -0.041202     -0.116766      0.014507
      7.28821     11.12921      8.63778         0.007336      0.031533     -0.012400
      7.28821      4.92639      8.63778         0.007336     -0.031533     -0.012400
      5.96425     10.30599      8.92372         0.104299     -0.014145     -0.066250
      5.96425      5.74961      8.92372         0.104299      0.014145     -0.066250
      1.42188     10.17425      4.44687         0.005674      0.016388     -0.094666
      1.42188      5.88135      4.44687         0.005674     -0.016388     -0.094666
      2.01642     11.60559      4.59708        -0.026119      0.022361      0.005185
      2.01642      4.45001      4.59708        -0.026119     -0.022361      0.005185
      2.17623      8.02780      3.11050         0.041203      0.000000     -0.119663
      3.74363      8.02780      2.88858         0.069939      0.000000     -0.018013
      4.68431      8.02780     11.41646        -0.046322      0.000000     -0.115207
      5.73067      8.02780     10.23967         0.055351      0.000000     -0.068004
      5.28967      0.00000      8.85919        -0.197200      0.000000     -0.202917
     -0.85102      0.00000     11.54555        -0.094811      0.000000      0.118827
      6.02664      0.00000     11.58593         0.199424      0.000000     -0.377192
      0.39849      0.00000     10.61305         0.450421      0.000000     -0.099357
      2.19198      2.74427      2.64721         0.113960     -0.057646      0.037929
      2.19198     13.31133      2.64721         0.113960      0.057646      0.037929
      0.90383      1.77349      2.61668        -0.008967      0.067681     -0.112906
      0.90383     14.28211      2.61668        -0.008967     -0.067681     -0.112906
      5.98555     12.87656     10.34141        -0.051514      0.102510      0.024678
      5.98555      3.17904     10.34141        -0.051514     -0.102510      0.024678
      5.76712     14.47125     10.20166        -0.023938      0.220260      0.052764
      5.76712      1.58435     10.20166        -0.023938     -0.220260      0.052764
      0.05335      9.90727      9.92453        -0.232531     -0.195231      0.038373
      0.05335      6.14833      9.92453        -0.232531      0.195231      0.038373
      1.32816     10.33773     10.73921         0.030995      0.004732      0.038011
      1.32816      5.71787     10.73921         0.030995     -0.004732      0.038011
      8.29236      1.85092      2.72515         0.132966     -0.088735     -0.054960
      8.29236     14.20468      2.72515         0.132966      0.088735     -0.054960
      7.12973      2.70479      2.20793        -0.026041      0.046569     -0.103900
      7.12973     13.35081      2.20793        -0.026041     -0.046569     -0.103900
      7.10110      0.00000      5.97165         0.051280      0.000000     -0.317413
      5.40029      0.00000      7.30017         0.064644      0.000000      0.345819
 -----------------------------------------------------------------------------------
    total drift:                               -0.000046      0.000000     -0.026264


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.2229976294 eV

  energy  without entropy=     -670.1842743055  energy(sigma->0) =     -670.20363597
 
 d Force = 0.4196810E-01[-0.197E-02, 0.859E-01]  d Energy = 0.4174960E-01 0.218E-03
 d Force =-0.2578800E+02[-0.253E+02,-0.263E+02]  d Ewald  =-0.2578942E+02 0.142E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.4433525E-01  (-0.1763770E+01)
 number of electron     559.9999886 magnetization 
 augmentation part       34.6781867 magnetization 

  free energy =  -0.662069495456E+03  energy without entropy=  -0.662043011815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1392903E+00  (-0.1711370E+00)
 number of electron     559.9999886 magnetization 
 augmentation part       34.4339316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3090
  0.3090

  free energy =  -0.662208785773E+03  energy without entropy=  -0.662151330855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.8153486E-01  (-0.1201477E+00)
 number of electron     559.9999886 magnetization 
 augmentation part       34.6539624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4804
  0.7710  0.1899

  free energy =  -0.662127250915E+03  energy without entropy=  -0.662096212175E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1007712E-01  (-0.2501117E-01)
 number of electron     559.9999885 magnetization 
 augmentation part       34.7014538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5091
  1.0051  0.2611  0.2611

  free energy =  -0.662117173791E+03  energy without entropy=  -0.662098715848E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1431034E-01  (-0.2392832E-02)
 number of electron     559.9999886 magnetization 
 augmentation part       34.6276750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8234
  1.8089  0.9769  0.2540  0.2540

  free energy =  -0.662102863446E+03  energy without entropy=  -0.662064458735E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.6447240E-03  (-0.1225371E-02)
 number of electron     559.9999886 magnetization 
 augmentation part       34.6108153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8931
  2.1245  1.0194  0.8114  0.2551  0.2551

  free energy =  -0.662103508170E+03  energy without entropy=  -0.662061903683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.3536951E-03  (-0.8924456E-03)
 number of electron     559.9999886 magnetization 
 augmentation part       34.6108153 magnetization 

  free energy =  -0.662103154475E+03  energy without entropy=  -0.662068909682E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3706       2 -39.1138       3 -38.4053       4 -38.4053       5 -39.6013
       6 -37.6974       7 -37.1345       8 -37.1345       9 -41.6918      10 -41.6918
      11 -44.6701      12 -44.6701      13 -44.4866      14 -45.1433      15 -44.2839
      16 -44.2839      17 -99.6994      18 -99.6994      19-100.1293      20-100.1293
      21 -95.9045      22 -95.9045      23 -96.0032      24 -96.0032      25 -97.0040
      26 -98.1393      27 -97.9149      28 -97.9149      29 -99.2395      30 -96.3588
      31 -95.8897      32 -95.8897      33 -79.6730      34 -79.6730      35 -79.4297
      36 -79.4297      37 -79.5108      38 -79.5108      39 -79.4845      40 -79.4845
      41 -79.9998      42 -79.9998      43 -79.6757      44 -79.6757      45 -78.8114
      46 -78.8114      47 -79.6043      48 -79.6043      49 -79.9333      50 -78.0655
      51 -78.0655      52 -80.2194      53 -80.2194      54 -80.4665      55 -80.4665
      56 -78.4566      57 -78.4566      58 -77.8205      59 -75.3810      60 -75.3810
      61 -75.7029      62 -75.7029      63 -75.5198      64 -75.5198      65 -75.4884
      66 -75.4884      67 -75.5645      68 -75.5645      69 -75.8143      70 -75.8143
      71 -75.7142      72 -75.7142      73 -75.9366      74 -75.9366      75 -81.4612
      76 -78.9548      77 -81.5500      78 -77.6317      79 -77.6317      80 -80.2970
      81 -80.2970      82 -81.1656      83 -81.1656      84 -77.4220      85 -77.4220
      86 -80.4212      87 -42.3419      88 -43.4058      89 -41.2606      90 -41.2606
      91 -41.9739      92 -41.9739      93 -43.4194      94 -43.4194      95 -43.4788
      96 -43.4788      97 -43.8058      98 -43.8058      99 -44.2830     100 -44.2830
     101 -42.0266     102 -42.0266     103 -42.4179     104 -42.4179     105 -41.6744
     106 -41.8661     107 -45.1197     108 -44.5178     109 -44.1384     110 -45.4009
     111 -43.5944     112 -45.3265     113 -40.0567     114 -40.0567     115 -41.3639
     116 -41.3639     117 -44.2406     118 -44.2406     119 -43.2471     120 -43.2471
     121 -44.2621     122 -44.2621     123 -44.9795     124 -44.9795     125 -41.2261
     126 -41.2261     127 -40.0895     128 -40.0895     129 -42.8707     130 -43.7556
 
 
 
 E-fermi :  -1.7987     XC(G=0):  -4.1947     alpha+bet : -3.1975

 Fermi energy:        -1.7986996735

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.2985      2.00000
      2     -31.8498      2.00000
      3     -31.1361      2.00000
      4     -31.1361      2.00000
      5     -30.4221      2.00000
      6     -30.0833      2.00000
      7     -29.8651      2.00000
      8     -29.8637      2.00000
      9     -28.6389      2.00000
     10     -28.6317      2.00000
     11     -28.0007      2.00000
     12     -27.9959      2.00000
     13     -26.2444      2.00000
     14     -25.9375      2.00000
     15     -25.7286      2.00000
     16     -25.7228      2.00000
     17     -25.2253      2.00000
     18     -25.1642      2.00000
     19     -25.1214      2.00000
     20     -24.8579      2.00000
     21     -24.8498      2.00000
     22     -24.8348      2.00000
     23     -24.8316      2.00000
     24     -24.6257      2.00000
     25     -24.5973      2.00000
     26     -24.4980      2.00000
     27     -24.4323      2.00000
     28     -24.3530      2.00000
     29     -24.3523      2.00000
     30     -24.3345      2.00000
     31     -24.2015      2.00000
     32     -24.2008      2.00000
     33     -24.1143      2.00000
     34     -24.1130      2.00000
     35     -24.0528      2.00000
     36     -24.0520      2.00000
     37     -23.7692      2.00000
     38     -23.7659      2.00000
     39     -23.6986      2.00000
     40     -23.6646      2.00000
     41     -23.1763      2.00000
     42     -23.1747      2.00000
     43     -22.8480      2.00000
     44     -22.7380      2.00000
     45     -22.7376      2.00000
     46     -22.5337      2.00000
     47     -22.2079      2.00000
     48     -22.2030      2.00000
     49     -22.0270      2.00000
     50     -22.0254      2.00000
     51     -20.2664      2.00000
     52     -20.2646      2.00000
     53     -20.2364      2.00000
     54     -20.2322      2.00000
     55     -20.1747      2.00000
     56     -20.1742      2.00000
     57     -20.1625      2.00000
     58     -20.1614      2.00000
     59     -20.0719      2.00000
     60     -20.0716      2.00000
     61     -19.7407      2.00000
     62     -19.7346      2.00000
     63     -19.3356      2.00000
     64     -17.6342      2.00000
     65     -17.5617      2.00000
     66     -17.4624      2.00000
     67     -16.5586      2.00000
     68     -16.1602      2.00000
     69     -15.8216      2.00000
     70     -15.7564      2.00000
     71     -15.7357      2.00000
     72     -15.6843      2.00000
     73     -15.5590      2.00000
     74     -15.4122      2.00000
     75     -15.1324      2.00000
     76     -15.1214      2.00000
     77     -14.7014      2.00000
     78     -14.6926      2.00000
     79     -14.6327      2.00000
     80     -14.6300      2.00000
     81     -14.5872      2.00000
     82     -14.5830      2.00000
     83     -14.3054      2.00000
     84     -14.1994      2.00000
     85     -14.0715      2.00000
     86     -14.0184      2.00000
     87     -14.0074      2.00000
     88     -13.9653      2.00000
     89     -13.9244      2.00000
     90     -13.9007      2.00000
     91     -13.7166      2.00000
     92     -13.6362      2.00000
     93     -13.5692      2.00000
     94     -13.5479      2.00000
     95     -13.5323      2.00000
     96     -13.5200      2.00000
     97     -13.4762      2.00000
     98     -13.4617      2.00000
     99     -13.4534      2.00000
    100     -13.3889      2.00000
    101     -13.3712      2.00000
    102     -13.3023      2.00000
    103     -13.2996      2.00000
    104     -13.1730      2.00000
    105     -13.0751      2.00000
    106     -13.0433      2.00000
    107     -12.7683      2.00000
    108     -12.7478      2.00000
    109     -12.6838      2.00000
    110     -12.3151      2.00000
    111     -12.0607      2.00000
    112     -11.9668      2.00000
    113     -11.7223      2.00000
    114     -11.6660      2.00000
    115     -11.6217      2.00000
    116     -11.5563      2.00000
    117     -11.5443      2.00000
    118     -11.5179      2.00000
    119     -11.3628      2.00000
    120     -11.3431      2.00000
    121     -11.1631      2.00000
    122     -11.1107      2.00000
    123     -11.0555      2.00000
    124     -10.9866      2.00000
    125     -10.7999      2.00000
    126     -10.7680      2.00000
    127     -10.7594      2.00000
    128     -10.7514      2.00000
    129     -10.5200      2.00000
    130     -10.4962      2.00000
    131     -10.4909      2.00000
    132     -10.4785      2.00000
    133     -10.2867      2.00000
    134     -10.2863      2.00000
    135     -10.1765      2.00000
    136     -10.1659      2.00000
    137     -10.0379      2.00000
    138      -9.9847      2.00000
    139      -9.8191      2.00000
    140      -9.8117      2.00000
    141      -9.7996      2.00000
    142      -9.7344      2.00000
    143      -9.7327      2.00000
    144      -9.6597      2.00000
    145      -9.6262      2.00000
    146      -9.6015      2.00000
    147      -9.4164      2.00000
    148      -9.3699      2.00000
    149      -9.2479      2.00000
    150      -9.1116      2.00000
    151      -9.1098      2.00000
    152      -8.7923      2.00000
    153      -8.7323      2.00000
    154      -8.5690      2.00000
    155      -8.5535      2.00000
    156      -8.4591      2.00000
    157      -8.3993      2.00000
    158      -8.3828      2.00000
    159      -8.3007      2.00000
    160      -8.2757      2.00000
    161      -8.1846      2.00000
    162      -8.1711      2.00000
    163      -8.1055      2.00000
    164      -8.1044      2.00000
    165      -8.0091      2.00000
    166      -8.0031      2.00000
    167      -7.9500      2.00000
    168      -7.9486      2.00000
    169      -7.9260      2.00000
    170      -7.8682      2.00000
    171      -7.8591      2.00000
    172      -7.8442      2.00000
    173      -7.7823      2.00000
    174      -7.7214      2.00000
    175      -7.6690      2.00000
    176      -7.6591      2.00000
    177      -7.6482      2.00000
    178      -7.5546      2.00000
    179      -7.5393      2.00000
    180      -7.4841      2.00000
    181      -7.4581      2.00000
    182      -7.4159      2.00000
    183      -7.3868      2.00000
    184      -7.3151      2.00000
    185      -7.2551      2.00000
    186      -7.2337      2.00000
    187      -7.2256      2.00000
    188      -7.1729      2.00000
    189      -7.1630      2.00000
    190      -7.1494      2.00000
    191      -7.1381      2.00000
    192      -7.0743      2.00000
    193      -7.0737      2.00000
    194      -7.0542      2.00000
    195      -6.9572      2.00000
    196      -6.9447      2.00000
    197      -6.8073      2.00000
    198      -6.7902      2.00000
    199      -6.7525      2.00000
    200      -6.6679      2.00000
    201      -6.5729      2.00000
    202      -6.5475      2.00000
    203      -6.5349      2.00000
    204      -6.5112      2.00000
    205      -6.4639      2.00000
    206      -6.3867      2.00000
    207      -6.3531      2.00000
    208      -6.3315      2.00000
    209      -6.2914      2.00000
    210      -6.2446      2.00000
    211      -6.2146      2.00000
    212      -6.1648      2.00000
    213      -6.1397      2.00000
    214      -6.0914      2.00000
    215      -6.0642      2.00000
    216      -6.0257      2.00000
    217      -5.8548      2.00000
    218      -5.8329      2.00000
    219      -5.7975      2.00000
    220      -5.7380      2.00000
    221      -5.6948      2.00000
    222      -5.6685      2.00000
    223      -5.5840      2.00000
    224      -5.5647      2.00000
    225      -5.5212      2.00000
    226      -5.5066      2.00000
    227      -5.4813      2.00000
    228      -5.4283      2.00000
    229      -5.2879      2.00000
    230      -5.2680      2.00000
    231      -5.1606      2.00000
    232      -5.1433      2.00000
    233      -4.9506      2.00000
    234      -4.9160      2.00000
    235      -4.7542      2.00000
    236      -4.7359      2.00000
    237      -4.7169      2.00000
    238      -4.6575      2.00000
    239      -4.6312      2.00000
    240      -4.6312      2.00000
    241      -4.5656      2.00000
    242      -4.3677      2.00000
    243      -4.3597      2.00000
    244      -4.3438      2.00000
    245      -4.3037      2.00000
    246      -4.1660      2.00000
    247      -4.1200      2.00000
    248      -4.1015      2.00000
    249      -4.0894      2.00000
    250      -4.0501      2.00000
    251      -4.0291      2.00000
    252      -4.0058      2.00000
    253      -3.9973      2.00000
    254      -3.9410      2.00000
    255      -3.8866      2.00000
    256      -3.8683      2.00000
    257      -3.8074      2.00000
    258      -3.7854      2.00000
    259      -3.7700      2.00000
    260      -3.7579      2.00000
    261      -3.7219      2.00000
    262      -3.7037      2.00000
    263      -3.6792      2.00000
    264      -3.5992      2.00000
    265      -3.5940      2.00000
    266      -3.5740      2.00000
    267      -3.5004      2.00000
    268      -3.4004      2.00000
    269      -2.3034      2.00000
    270      -2.2740      2.00000
    271      -2.2529      2.00000
    272      -2.2133      2.00000
    273      -2.0994      2.00000
    274      -2.0757      2.00000
    275      -1.9641      2.00000
    276      -1.9487      1.99998
    277      -1.9314      1.99983
    278      -1.8835      1.98350
    279      -1.8749      1.96880
    280      -1.8324      1.66000
    281      -1.7859      0.71658
    282      -0.8810      0.00000
    283      -0.2316      0.00000
    284       0.1380      0.00000
    285       0.3073      0.00000
    286       0.5726      0.00000
    287       0.6971      0.00000
    288       0.7087      0.00000
    289       0.7495      0.00000
    290       1.1253      0.00000
    291       1.2324      0.00000
    292       1.4305      0.00000
    293       1.5286      0.00000
    294       1.5749      0.00000
    295       1.7098      0.00000
    296       1.9053      0.00000
    297       1.9566      0.00000
    298       2.0219      0.00000
    299       2.0365      0.00000
    300       2.1731      0.00000
    301       2.2553      0.00000
    302       2.3350      0.00000
    303       2.3595      0.00000
    304       2.3785      0.00000
    305       2.5116      0.00000
    306       2.5283      0.00000
    307       2.5878      0.00000
    308       2.6175      0.00000
    309       2.6488      0.00000
    310       2.6492      0.00000
    311       2.7597      0.00000
    312       2.8099      0.00000
    313       2.8520      0.00000
    314       2.8669      0.00000
    315       2.9026      0.00000
    316       3.0208      0.00000
    317       3.0935      0.00000
    318       3.1113      0.00000
    319       3.1137      0.00000
    320       3.1356      0.00000
    321       3.1524      0.00000
    322       3.1543      0.00000
    323       3.2289      0.00000
    324       3.3005      0.00000
    325       3.3199      0.00000
    326       3.3420      0.00000
    327       3.3868      0.00000
    328       3.4708      0.00000
    329       3.4846      0.00000
    330       3.4860      0.00000
    331       3.5248      0.00000
    332       3.5913      0.00000
    333       3.6255      0.00000
    334       3.6420      0.00000
    335       3.7042      0.00000
    336       3.7061      0.00000
    337       3.7337      0.00000
    338       3.7401      0.00000
    339       3.7775      0.00000
    340       3.8889      0.00000
    341       3.8976      0.00000
    342       3.9074      0.00000
    343       3.9439      0.00000
    344       3.9803      0.00000
    345       3.9882      0.00000
    346       4.0298      0.00000
    347       4.0793      0.00000
    348       4.0975      0.00000
    349       4.1056      0.00000
    350       4.1754      0.00000
    351       4.2028      0.00000
    352       4.2411      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.2985      2.00000
      2     -31.8498      2.00000
      3     -31.1361      2.00000
      4     -31.1361      2.00000
      5     -30.4221      2.00000
      6     -30.0833      2.00000
      7     -29.8651      2.00000
      8     -29.8637      2.00000
      9     -28.6388      2.00000
     10     -28.6317      2.00000
     11     -28.0008      2.00000
     12     -27.9960      2.00000
     13     -26.2444      2.00000
     14     -25.9375      2.00000
     15     -25.7286      2.00000
     16     -25.7228      2.00000
     17     -25.2253      2.00000
     18     -25.1642      2.00000
     19     -25.1212      2.00000
     20     -24.8559      2.00000
     21     -24.8471      2.00000
     22     -24.8379      2.00000
     23     -24.8338      2.00000
     24     -24.6250      2.00000
     25     -24.5968      2.00000
     26     -24.4976      2.00000
     27     -24.4318      2.00000
     28     -24.3528      2.00000
     29     -24.3521      2.00000
     30     -24.3345      2.00000
     31     -24.2015      2.00000
     32     -24.2008      2.00000
     33     -24.1161      2.00000
     34     -24.1148      2.00000
     35     -24.0515      2.00000
     36     -24.0506      2.00000
     37     -23.7695      2.00000
     38     -23.7663      2.00000
     39     -23.6984      2.00000
     40     -23.6644      2.00000
     41     -23.1764      2.00000
     42     -23.1748      2.00000
     43     -22.8480      2.00000
     44     -22.7380      2.00000
     45     -22.7376      2.00000
     46     -22.5337      2.00000
     47     -22.2251      2.00000
     48     -22.2201      2.00000
     49     -22.0073      2.00000
     50     -22.0060      2.00000
     51     -20.2653      2.00000
     52     -20.2635      2.00000
     53     -20.2365      2.00000
     54     -20.2323      2.00000
     55     -20.1724      2.00000
     56     -20.1714      2.00000
     57     -20.1666      2.00000
     58     -20.1659      2.00000
     59     -20.0745      2.00000
     60     -20.0742      2.00000
     61     -19.7408      2.00000
     62     -19.7346      2.00000
     63     -19.3357      2.00000
     64     -17.6349      2.00000
     65     -17.5616      2.00000
     66     -17.4629      2.00000
     67     -16.5584      2.00000
     68     -16.1599      2.00000
     69     -15.8215      2.00000
     70     -15.7570      2.00000
     71     -15.7358      2.00000
     72     -15.6842      2.00000
     73     -15.5590      2.00000
     74     -15.4127      2.00000
     75     -15.1324      2.00000
     76     -15.1202      2.00000
     77     -14.6997      2.00000
     78     -14.6918      2.00000
     79     -14.6314      2.00000
     80     -14.6288      2.00000
     81     -14.5873      2.00000
     82     -14.5831      2.00000
     83     -14.2964      2.00000
     84     -14.2024      2.00000
     85     -14.0316      2.00000
     86     -14.0219      2.00000
     87     -14.0073      2.00000
     88     -14.0002      2.00000
     89     -13.9243      2.00000
     90     -13.9011      2.00000
     91     -13.7253      2.00000
     92     -13.6368      2.00000
     93     -13.5696      2.00000
     94     -13.5511      2.00000
     95     -13.5287      2.00000
     96     -13.5193      2.00000
     97     -13.4747      2.00000
     98     -13.4612      2.00000
     99     -13.4535      2.00000
    100     -13.3895      2.00000
    101     -13.3710      2.00000
    102     -13.3022      2.00000
    103     -13.2997      2.00000
    104     -13.1713      2.00000
    105     -13.0585      2.00000
    106     -13.0290      2.00000
    107     -12.7965      2.00000
    108     -12.7739      2.00000
    109     -12.6692      2.00000
    110     -12.3169      2.00000
    111     -12.0351      2.00000
    112     -12.0111      2.00000
    113     -11.7364      2.00000
    114     -11.6818      2.00000
    115     -11.6582      2.00000
    116     -11.6230      2.00000
    117     -11.5037      2.00000
    118     -11.4622      2.00000
    119     -11.3278      2.00000
    120     -11.2994      2.00000
    121     -11.1407      2.00000
    122     -11.0984      2.00000
    123     -11.0582      2.00000
    124     -10.9947      2.00000
    125     -10.7958      2.00000
    126     -10.7712      2.00000
    127     -10.6664      2.00000
    128     -10.6555      2.00000
    129     -10.5205      2.00000
    130     -10.4882      2.00000
    131     -10.4828      2.00000
    132     -10.4773      2.00000
    133     -10.2881      2.00000
    134     -10.2788      2.00000
    135     -10.1860      2.00000
    136     -10.1663      2.00000
    137     -10.1646      2.00000
    138     -10.0625      2.00000
    139     -10.0349      2.00000
    140      -9.9743      2.00000
    141      -9.8192      2.00000
    142      -9.7956      2.00000
    143      -9.7945      2.00000
    144      -9.6624      2.00000
    145      -9.6464      2.00000
    146      -9.5443      2.00000
    147      -9.4105      2.00000
    148      -9.0678      2.00000
    149      -9.0660      2.00000
    150      -9.0550      2.00000
    151      -9.0297      2.00000
    152      -8.8264      2.00000
    153      -8.7849      2.00000
    154      -8.5013      2.00000
    155      -8.4663      2.00000
    156      -8.4170      2.00000
    157      -8.3968      2.00000
    158      -8.3853      2.00000
    159      -8.3688      2.00000
    160      -8.3235      2.00000
    161      -8.2479      2.00000
    162      -8.2049      2.00000
    163      -8.1903      2.00000
    164      -8.1551      2.00000
    165      -8.1079      2.00000
    166      -8.0703      2.00000
    167      -7.9322      2.00000
    168      -7.9209      2.00000
    169      -7.9124      2.00000
    170      -7.8442      2.00000
    171      -7.7686      2.00000
    172      -7.7406      2.00000
    173      -7.7166      2.00000
    174      -7.6846      2.00000
    175      -7.6717      2.00000
    176      -7.6449      2.00000
    177      -7.6324      2.00000
    178      -7.5812      2.00000
    179      -7.5623      2.00000
    180      -7.5364      2.00000
    181      -7.5071      2.00000
    182      -7.3843      2.00000
    183      -7.3725      2.00000
    184      -7.2960      2.00000
    185      -7.2788      2.00000
    186      -7.2498      2.00000
    187      -7.2327      2.00000
    188      -7.1823      2.00000
    189      -7.1629      2.00000
    190      -7.1626      2.00000
    191      -7.1375      2.00000
    192      -7.0922      2.00000
    193      -7.0855      2.00000
    194      -7.0625      2.00000
    195      -6.9492      2.00000
    196      -6.9346      2.00000
    197      -6.7913      2.00000
    198      -6.7831      2.00000
    199      -6.7510      2.00000
    200      -6.6596      2.00000
    201      -6.5781      2.00000
    202      -6.5489      2.00000
    203      -6.5321      2.00000
    204      -6.5141      2.00000
    205      -6.4683      2.00000
    206      -6.3831      2.00000
    207      -6.3706      2.00000
    208      -6.3542      2.00000
    209      -6.2730      2.00000
    210      -6.2722      2.00000
    211      -6.1828      2.00000
    212      -6.1696      2.00000
    213      -6.1569      2.00000
    214      -6.0954      2.00000
    215      -6.0588      2.00000
    216      -6.0246      2.00000
    217      -5.8554      2.00000
    218      -5.7913      2.00000
    219      -5.7880      2.00000
    220      -5.7523      2.00000
    221      -5.7323      2.00000
    222      -5.6642      2.00000
    223      -5.5821      2.00000
    224      -5.5725      2.00000
    225      -5.5211      2.00000
    226      -5.4785      2.00000
    227      -5.4642      2.00000
    228      -5.4273      2.00000
    229      -5.2832      2.00000
    230      -5.2635      2.00000
    231      -5.1541      2.00000
    232      -5.1361      2.00000
    233      -4.9508      2.00000
    234      -4.9131      2.00000
    235      -4.8068      2.00000
    236      -4.7855      2.00000
    237      -4.7645      2.00000
    238      -4.6563      2.00000
    239      -4.6280      2.00000
    240      -4.6109      2.00000
    241      -4.5685      2.00000
    242      -4.3611      2.00000
    243      -4.3606      2.00000
    244      -4.3030      2.00000
    245      -4.2620      2.00000
    246      -4.1462      2.00000
    247      -4.1293      2.00000
    248      -4.1090      2.00000
    249      -4.1036      2.00000
    250      -4.0477      2.00000
    251      -4.0440      2.00000
    252      -4.0130      2.00000
    253      -3.9983      2.00000
    254      -3.9138      2.00000
    255      -3.8983      2.00000
    256      -3.8798      2.00000
    257      -3.8234      2.00000
    258      -3.8116      2.00000
    259      -3.7891      2.00000
    260      -3.7589      2.00000
    261      -3.7366      2.00000
    262      -3.7242      2.00000
    263      -3.6784      2.00000
    264      -3.5951      2.00000
    265      -3.5905      2.00000
    266      -3.5653      2.00000
    267      -3.5066      2.00000
    268      -3.4039      2.00000
    269      -2.2967      2.00000
    270      -2.2762      2.00000
    271      -2.2455      2.00000
    272      -2.2181      2.00000
    273      -2.0789      2.00000
    274      -2.0572      2.00000
    275      -1.9670      2.00000
    276      -1.9497      1.99998
    277      -1.9418      1.99995
    278      -1.8884      1.98881
    279      -1.8760      1.97111
    280      -1.8362      1.71148
    281      -1.5920      0.00000
    282      -0.7299      0.00000
    283      -0.3181      0.00000
    284      -0.0968      0.00000
    285      -0.0447      0.00000
    286       0.4548      0.00000
    287       0.7198      0.00000
    288       0.8232      0.00000
    289       1.0657      0.00000
    290       1.1311      0.00000
    291       1.3678      0.00000
    292       1.5072      0.00000
    293       1.5551      0.00000
    294       1.6009      0.00000
    295       1.7676      0.00000
    296       1.8114      0.00000
    297       1.9871      0.00000
    298       2.0023      0.00000
    299       2.0948      0.00000
    300       2.2265      0.00000
    301       2.2283      0.00000
    302       2.3433      0.00000
    303       2.3813      0.00000
    304       2.4500      0.00000
    305       2.5033      0.00000
    306       2.5191      0.00000
    307       2.5743      0.00000
    308       2.6453      0.00000
    309       2.7134      0.00000
    310       2.7553      0.00000
    311       2.7916      0.00000
    312       2.8656      0.00000
    313       2.8743      0.00000
    314       2.9385      0.00000
    315       2.9577      0.00000
    316       2.9976      0.00000
    317       3.0246      0.00000
    318       3.0551      0.00000
    319       3.1014      0.00000
    320       3.1343      0.00000
    321       3.1369      0.00000
    322       3.1644      0.00000
    323       3.2251      0.00000
    324       3.2786      0.00000
    325       3.3270      0.00000
    326       3.3604      0.00000
    327       3.4072      0.00000
    328       3.4148      0.00000
    329       3.4658      0.00000
    330       3.5407      0.00000
    331       3.5510      0.00000
    332       3.5722      0.00000
    333       3.6069      0.00000
    334       3.6179      0.00000
    335       3.6644      0.00000
    336       3.6666      0.00000
    337       3.7151      0.00000
    338       3.7193      0.00000
    339       3.7651      0.00000
    340       3.8418      0.00000
    341       3.8524      0.00000
    342       3.8767      0.00000
    343       3.8843      0.00000
    344       3.9233      0.00000
    345       3.9359      0.00000
    346       3.9774      0.00000
    347       4.0041      0.00000
    348       4.0253      0.00000
    349       4.0641      0.00000
    350       4.0998      0.00000
    351       4.1081      0.00000
    352       4.2012      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.647  -0.301  -0.000  -0.003   0.003  -0.000  -0.003   0.003
 -0.301  -1.861  -0.000  -0.004   0.005  -0.000  -0.004   0.005
 -0.000  -0.000 -17.272  -0.000   0.000 -17.007  -0.000   0.000
 -0.003  -0.004  -0.000 -17.286  -0.005  -0.000 -17.020  -0.005
  0.003   0.005   0.000  -0.005 -17.285   0.000  -0.005 -17.020
 -0.000  -0.000 -17.007  -0.000   0.000 -16.739  -0.000   0.000
 -0.003  -0.004  -0.000 -17.020  -0.005  -0.000 -16.752  -0.005
  0.003   0.005   0.000  -0.005 -17.020   0.000  -0.005 -16.751
  0.000   0.000   0.004   0.000  -0.000   0.004   0.000  -0.000
 -0.000  -0.000  -0.004  -0.000   0.000  -0.004  -0.000   0.000
 -0.003  -0.001   0.000  -0.005  -0.003   0.000  -0.005  -0.003
 -0.004  -0.001   0.000   0.004  -0.003   0.000   0.004  -0.003
 -0.005  -0.001   0.000   0.001   0.005   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.058   0.071   0.000   0.059  -0.072   0.000   0.000   0.002   0.003   0.004
 -0.007   0.202   0.000   0.079  -0.190   0.000  -0.049   0.147   0.000   0.000  -0.008  -0.012  -0.011
  0.000   0.000   3.744   0.000   0.000  -1.647   0.000   0.000  -0.061   0.055   0.000   0.000   0.000
 -0.058   0.079   0.000   2.775  -0.402   0.000  -0.839   0.344   0.000   0.000   0.017  -0.015  -0.040
  0.071  -0.190   0.000  -0.402   2.812   0.000   0.344  -0.868   0.000   0.000   0.034  -0.019  -0.012
  0.000   0.000  -1.647   0.000   0.000   1.565   0.000   0.000   0.049  -0.043   0.000   0.000   0.000
  0.059  -0.049   0.000  -0.839   0.344   0.000   0.912  -0.287   0.000   0.000  -0.008   0.008   0.034
 -0.072   0.147   0.000   0.344  -0.868   0.000  -0.287   0.932   0.000   0.000  -0.026   0.021   0.003
  0.000   0.000  -0.061   0.000   0.000   0.049   0.000   0.000   0.007  -0.002   0.000   0.000   0.000
  0.000   0.000   0.055   0.000   0.000  -0.043   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000   0.017   0.034   0.000  -0.008  -0.026   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.012   0.000  -0.015  -0.019   0.000   0.008   0.021   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.040  -0.012   0.000   0.034   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196596
  Edisp (eV):   -8.19461

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89032.50217 88000.31368-99627.34809    -0.00000    -0.00000   304.94323
  Hartree 98189.53257 97821.40821-86229.50995     0.00000    -0.00000   214.00135
  E(xc)   -2500.86017 -2504.40904 -2505.76154    -0.00000    -0.00000     0.40771
  Local  ************************178131.84211    -0.00000     0.00000  -491.39187
  n-local  -661.26003  -680.71131  -684.39167    -0.00001    -0.00000    -2.54974
  augment   150.25529   159.48610   162.37660     0.00000    -0.00000    -1.78764
  Kinetic 10102.29966 10286.65695 10287.10716    -0.00000    -0.00000   -21.55093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.40619    -8.70683    -6.83546     0.00000    -0.00000     0.14251
  -------------------------------------------------------------------------------------
  Total     -10.74068     2.95511    -3.87293     0.00000     0.00000     2.21462
  in kB      -4.67050     1.28501    -1.68411     0.00000     0.00000     0.96301
  external pressure =       -1.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.193E+03 -.510E-12 0.738E+03   -.191E+03 -.334E-12 -.740E+03   -.181E+01 0.000E+00 0.136E+01   -.232E+00 -.249E-13 0.470E+00
   -.140E+03 0.173E-11 -.337E+02   0.142E+03 -.292E-11 0.306E+02   -.118E+01 0.000E+00 0.242E+01   -.381E-01 -.849E-12 0.616E+00
   0.286E+02 -.469E+02 0.116E+03   -.289E+02 0.462E+02 -.121E+03   0.290E+00 0.730E+00 0.410E+01   -.442E-02 -.110E-01 0.417E+00
   0.286E+02 0.469E+02 0.116E+03   -.289E+02 -.462E+02 -.121E+03   0.290E+00 -.730E+00 0.410E+01   -.442E-02 0.110E-01 0.417E+00
   -.117E+03 -.411E-12 0.648E+02   0.115E+03 -.774E-12 -.673E+02   0.117E+01 0.000E+00 0.230E+01   -.165E-01 -.312E-12 0.329E+00
   0.158E+03 -.857E-12 0.118E+04   -.155E+03 -.770E-12 -.118E+04   -.373E+01 0.000E+00 -.186E+01   -.215E-02 0.322E-12 -.821E-01
   -.129E+03 -.115E+03 0.985E+03   0.129E+03 0.114E+03 -.986E+03   0.296E+00 0.998E+00 0.287E+00   0.265E+00 -.543E-01 0.267E+00
   -.129E+03 0.115E+03 0.985E+03   0.129E+03 -.114E+03 -.986E+03   0.296E+00 -.998E+00 0.287E+00   0.265E+00 0.543E-01 0.267E+00
   0.102E+02 -.196E+02 0.957E+02   -.104E+02 0.193E+02 -.977E+02   0.126E+00 0.180E+00 0.171E+01   0.511E-02 0.277E-01 0.129E+00
   0.102E+02 0.196E+02 0.957E+02   -.104E+02 -.193E+02 -.977E+02   0.126E+00 -.180E+00 0.171E+01   0.511E-02 -.277E-01 0.129E+00
   0.121E+02 0.430E+01 -.193E+03   -.127E+02 -.387E+01 0.193E+03   0.503E+00 -.306E+00 -.148E+00   0.132E-01 -.723E-01 0.908E-01
   0.121E+02 -.430E+01 -.193E+03   -.127E+02 0.387E+01 0.193E+03   0.503E+00 0.306E+00 -.148E+00   0.132E-01 0.723E-01 0.908E-01
   -.775E+01 -.558E-13 -.219E+03   0.780E+01 0.214E-12 0.218E+03   -.254E-01 0.000E+00 0.707E+00   0.123E-03 -.496E-12 0.412E-01
   0.103E+02 -.258E-12 -.262E+03   -.990E+01 0.520E-12 0.258E+03   -.256E+00 0.000E+00 0.338E+01   -.204E-01 0.128E-12 0.136E+00
   0.119E+02 -.154E+02 -.147E+03   -.114E+02 0.157E+02 0.147E+03   -.780E+00 -.177E+00 0.422E+00   -.771E-02 -.411E-01 0.756E-01
   0.119E+02 0.154E+02 -.147E+03   -.114E+02 -.157E+02 0.147E+03   -.780E+00 0.177E+00 0.422E+00   -.771E-02 0.411E-01 0.756E-01
   -.690E+01 0.402E+02 -.300E+03   0.104E+02 -.389E+02 0.294E+03   -.329E+01 -.104E+01 0.587E+01   0.968E-02 -.771E-01 0.242E+00
   -.690E+01 -.402E+02 -.300E+03   0.104E+02 0.389E+02 0.294E+03   -.329E+01 0.104E+01 0.587E+01   0.968E-02 0.771E-01 0.242E+00
   -.590E+00 0.275E+02 -.368E+03   0.154E+00 -.248E+02 0.367E+03   0.559E+00 -.246E+01 0.965E+00   -.347E-01 -.191E+00 0.391E+00
   -.590E+00 -.275E+02 -.368E+03   0.154E+00 0.248E+02 0.367E+03   0.559E+00 0.246E+01 0.965E+00   -.347E-01 0.191E+00 0.391E+00
   0.415E+02 0.233E+02 0.734E+03   -.426E+02 -.213E+02 -.738E+03   0.992E+00 -.198E+01 0.380E+01   0.446E-01 -.118E+00 0.301E+00
   0.415E+02 -.233E+02 0.734E+03   -.426E+02 0.213E+02 -.738E+03   0.992E+00 0.198E+01 0.380E+01   0.446E-01 0.118E+00 0.301E+00
   -.336E+02 0.524E+02 0.654E+03   0.347E+02 -.513E+02 -.659E+03   -.117E+01 -.110E+01 0.453E+01   -.464E-02 -.647E-01 0.639E-01
   -.336E+02 -.524E+02 0.654E+03   0.347E+02 0.513E+02 -.659E+03   -.117E+01 0.110E+01 0.453E+01   -.464E-02 0.647E-01 0.639E-01
   0.143E+03 0.384E-11 -.600E+02   -.144E+03 0.744E-12 0.589E+02   0.631E+00 0.000E+00 0.560E+00   0.428E-01 0.732E-13 0.515E+00
   0.528E+02 0.524E-11 -.802E+03   -.534E+02 0.313E-11 0.802E+03   0.553E+00 0.000E+00 -.334E+00   0.952E-01 0.226E-11 0.191E+00
   0.711E+02 -.947E+02 -.278E+03   -.715E+02 0.957E+02 0.276E+03   0.265E+00 -.100E+01 0.915E+00   -.178E-01 -.726E-01 0.264E+00
   0.711E+02 0.947E+02 -.278E+03   -.715E+02 -.957E+02 0.276E+03   0.265E+00 0.100E+01 0.915E+00   -.178E-01 0.726E-01 0.264E+00
   0.564E+02 -.730E-12 0.188E+03   -.568E+02 -.128E-11 -.194E+03   0.269E+00 0.000E+00 0.572E+01   -.173E-01 -.849E-12 0.275E+00
   0.616E+02 0.279E-11 0.682E+03   -.625E+02 -.865E-12 -.684E+03   0.949E+00 0.000E+00 0.129E+01   0.129E-01 -.633E-12 0.131E+00
   -.349E+02 -.703E+02 0.268E+03   0.345E+02 0.703E+02 -.269E+03   0.451E+00 0.283E-01 0.677E+00   -.418E-01 0.258E-01 0.382E+00
   -.349E+02 0.703E+02 0.268E+03   0.345E+02 -.703E+02 -.269E+03   0.451E+00 -.283E-01 0.677E+00   -.418E-01 -.258E-01 0.382E+00
   0.179E+02 -.114E+03 -.859E+03   -.170E+02 0.136E+03 0.897E+03   -.792E+00 -.218E+02 -.380E+02   -.539E-01 -.285E+00 0.278E+00
   0.179E+02 0.114E+03 -.859E+03   -.170E+02 -.136E+03 0.897E+03   -.792E+00 0.218E+02 -.380E+02   -.539E-01 0.285E+00 0.278E+00
   -.553E+02 0.286E+03 -.542E+03   0.607E+02 -.320E+03 0.557E+03   -.565E+01 0.344E+02 -.161E+02   0.296E-01 -.131E+00 0.258E+00
   -.553E+02 -.286E+03 -.542E+03   0.607E+02 0.320E+03 0.557E+03   -.565E+01 -.344E+02 -.161E+02   0.296E-01 0.131E+00 0.258E+00
   0.203E+03 0.489E+02 -.170E+03   -.240E+03 -.518E+02 0.153E+03   0.373E+02 0.297E+01 0.167E+02   -.657E-02 -.553E-01 0.254E+00
   0.203E+03 -.489E+02 -.170E+03   -.240E+03 0.518E+02 0.153E+03   0.373E+02 -.297E+01 0.167E+02   -.657E-02 0.553E-01 0.254E+00
   -.444E+02 -.141E+03 -.644E+03   0.490E+02 0.164E+03 0.668E+03   -.471E+01 -.227E+02 -.236E+02   0.417E-02 -.714E-01 0.161E+00
   -.444E+02 0.141E+03 -.644E+03   0.490E+02 -.164E+03 0.668E+03   -.471E+01 0.227E+02 -.236E+02   0.417E-02 0.714E-01 0.161E+00
   -.131E+03 0.220E+03 -.510E+03   0.149E+03 -.255E+03 0.513E+03   -.177E+02 0.345E+02 -.429E+01   -.119E+00 -.161E+00 0.528E+00
   -.131E+03 -.220E+03 -.510E+03   0.149E+03 0.255E+03 0.513E+03   -.177E+02 -.345E+02 -.429E+01   -.119E+00 0.161E+00 0.528E+00
   0.252E+03 0.186E+02 -.157E+03   -.292E+03 -.232E+02 0.130E+03   0.402E+02 0.484E+01 0.261E+02   0.255E-01 -.145E+00 0.405E+00
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 -----------------------------------------------------------------------------------------------
   0.870E+01 0.172E-10 -.256E+03   0.632E-12 0.467E-12 -.237E-11   -.907E+01 0.000E+00 0.234E+03   0.393E+00 -.251E-11 0.214E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39186      8.02780      1.62986         0.082343      0.000000     -0.160828
      4.29463      8.02780      5.42930         0.018134      0.000000     -0.004271
      5.40808     13.01470      4.22122         0.007292     -0.016232      0.067377
      5.40808      3.04090      4.22122         0.007292      0.016232      0.067377
      1.11056      0.00000      4.71726         0.012709      0.000000      0.205897
      2.17909      0.00000     -0.16113        -0.047523      0.000000     -0.107666
      3.01419      5.62140      1.09473        -0.035043     -0.017462      0.006577
      3.01419     10.43420      1.09473        -0.035043      0.017462      0.006577
      9.52813     11.90339      2.80723        -0.048203     -0.097785     -0.062369
      9.52813      4.15221      2.80723        -0.048203      0.097785     -0.062369
      1.23963     11.88443      8.50399        -0.065345      0.036975     -0.086604
      1.23963      4.17117      8.50399        -0.065345     -0.036975     -0.086604
      7.64885      0.00000      9.14300         0.013119      0.000000     -0.007065
      3.18005      8.02780      9.03755         0.083389      0.000000     -0.289650
      5.33597     12.81809      7.95504        -0.153164      0.158767      0.104728
      5.33597      3.23751      7.95504        -0.153164     -0.158767      0.104728
      8.43866     13.36582      7.27608         0.137105      0.183394      0.162713
      8.43866      2.68978      7.27608         0.137105     -0.183394      0.162713
      3.48871     10.82625      7.55610         0.082640     -0.073981     -0.002912
      3.48871      5.22935      7.55610         0.082640      0.073981     -0.002912
      9.39224      5.56804      0.52795        -0.045582     -0.102510     -0.071466
      9.39224     10.48756      0.52795        -0.045582      0.102510     -0.071466
      4.56471      2.73333      1.10517        -0.060119     -0.018574     -0.322581
      4.56471     13.32227      1.10517        -0.060119      0.018574     -0.322581
      1.05809      8.02780      5.40196         0.034201      0.000000     -0.015736
      8.19709      8.02780      9.88771         0.079371      0.000000     -0.002307
      3.70763     14.38100      7.05984        -0.161143     -0.177498     -0.069105
      3.70763      1.67460      7.05984        -0.161143      0.177498     -0.069105
      6.94504      0.00000      4.68758        -0.082780      0.000000      0.210131
     -0.16192      0.00000      2.00399         0.053271      0.000000      0.087452
      5.54278      6.07885      3.61000         0.019450      0.006231     -0.004270
      5.54278      9.97675      3.61000         0.019450     -0.006231     -0.004270
      3.38304     11.64419      8.82728         0.028112     -0.066862     -0.030925
      3.38304      4.41141      8.82728         0.028112      0.066862     -0.030925
      8.91331     12.10600      7.98350        -0.216988      0.004152     -0.050782
      8.91331      3.94960      7.98350        -0.216988     -0.004152     -0.050782
      6.99434     13.21290      6.94858         0.343894      0.051124     -0.162604
      6.99434      2.84270      6.94858         0.343894     -0.051124     -0.162604
      8.55226     14.47435      8.33129        -0.093229      0.078365      0.122006
      8.55226      1.58125      8.33129        -0.093229     -0.078365      0.122006
      3.92717      9.43908      7.91548         0.006389     -0.033567      0.034548
      3.92717      6.61652      7.91548         0.006389      0.033567      0.034548
      2.12788     10.83307      6.96205         0.053409      0.058650      0.046781
      2.12788      5.22253      6.96205         0.053409     -0.058650      0.046781
      9.30232     13.69492      6.16566        -0.212598     -0.005076     -0.085726
      9.30232      2.36068      6.16566        -0.212598      0.005076     -0.085726
      4.53357     11.39934      6.68890        -0.132243     -0.053441      0.005167
      4.53357      4.65626      6.68890        -0.132243      0.053441      0.005167
      1.32108      8.02780      8.36682         0.145974      0.000000      0.141140
      8.37162     10.91018      4.34479        -0.042950      0.006631      0.034523
      8.37162      5.14542      4.34479        -0.042950     -0.006631      0.034523
      1.44479     13.82006      9.08119        -0.024893      0.043307      0.052005
      1.44479      2.23554      9.08119        -0.024893     -0.043307      0.052005
      6.37232     11.19920      8.98354         0.065492      0.026439     -0.045264
      6.37232      4.85640      8.98354         0.065492     -0.026439     -0.045264
      1.58757     11.00909      3.95571         0.018732      0.002935      0.004127
      1.58757      5.04651      3.95571         0.018732     -0.002935      0.004127
      2.88179      8.02780      2.42958         0.000788      0.000000     -0.034412
      4.96625      3.96318      0.40920        -0.103058     -0.058962      0.051466
      4.96625     12.09242      0.40920        -0.103058      0.058962      0.051466
      0.06047      4.07483      0.75937        -0.052752      0.388566      0.015146
      0.06047     11.98077      0.75937        -0.052752     -0.388566      0.015146
      0.81178      6.13440     -0.36694        -0.188417     -0.132955      0.264098
      0.81178      9.92120     -0.36694        -0.188417      0.132955      0.264098
      8.01538      5.82399      0.07533         0.357036     -0.045598      0.089232
      8.01538     10.23161      0.07533         0.357036      0.045598      0.089232
      3.88275      1.77729      0.21890        -0.039024      0.098053      0.136017
      3.88275     14.27831      0.21890        -0.039024     -0.098053      0.136017
      5.74877      2.08366      1.76011         0.009556     -0.005730      0.147064
      5.74877     13.97194      1.76011         0.009556      0.005730      0.147064
      9.55412      6.12153      1.97016        -0.042823     -0.066115     -0.159468
      9.55412      9.93407      1.97016        -0.042823      0.066115     -0.159468
      3.60888      3.11906      2.25664        -0.071215      0.000336      0.142708
      3.60888     12.93654      2.25664        -0.071215     -0.000336      0.142708
      4.74989      8.02780     10.43968         0.010299      0.000000      0.020103
      6.19588      0.00000     10.63112         0.123203      0.000000      0.003486
     -0.56414      0.00000     10.63033         0.234949      0.000000      0.354545
      1.28517      2.54028      3.11194        -0.203622     -0.124493     -0.044590
      1.28517     13.51532      3.11194        -0.203622      0.124493     -0.044590
      5.54027     13.57615      9.81937         0.092058      0.000982      0.183429
      5.54027      2.47945      9.81937         0.092058     -0.000982      0.183429
      0.76230     10.59146      9.98722        -0.083414     -0.094454      0.114946
      0.76230      5.46414      9.98722        -0.083414      0.094454      0.114946
      7.93840      2.76332      2.83092         0.150812     -0.089929      0.063106
      7.93840     13.29228      2.83092         0.150812      0.089929      0.063106
      5.93700      0.00000      8.12750         0.126654      0.000000     -0.104494
      1.19094      8.02780      7.34615         0.009566      0.000000     -0.117390
      0.42720      8.02780      8.78937        -0.116462      0.000000     -0.020350
      7.41322     10.77716      4.09542        -0.017744     -0.083019     -0.041431
      7.41322      5.27844      4.09542        -0.017744      0.083019     -0.041431
      8.71303      9.99709      4.27497         0.113745      0.020553      0.057417
      8.71303      6.05851      4.27497         0.113745     -0.020553      0.057417
      2.18839     14.23318      8.56139         0.041617     -0.097750     -0.113700
      2.18839      1.82242      8.56139         0.041617      0.097750     -0.113700
      0.58601     14.25331      8.80665         0.002024      0.084437      0.027378
      0.58601      1.80229      8.80665         0.002024     -0.084437      0.027378
      7.29003     11.14292      8.62679         0.024423      0.028874     -0.012787
      7.29003      4.91268      8.62679         0.024423     -0.028874     -0.012787
      5.97149     10.31398      8.91695         0.089784     -0.043526     -0.069768
      5.97149      5.74162      8.91695         0.089784      0.043526     -0.069768
      1.42303     10.17376      4.44425        -0.018802     -0.084391     -0.035844
      1.42303      5.88184      4.44425        -0.018802      0.084391     -0.035844
      2.01388     11.60526      4.59315        -0.020600      0.021143      0.005978
      2.01388      4.45034      4.59315        -0.020600     -0.021143      0.005978
      2.17524      8.02780      3.10527         0.004026      0.000000     -0.089276
      3.74238      8.02780      2.88630         0.078879      0.000000     -0.010207
      4.68410      8.02780     11.41515        -0.028022      0.000000     -0.111662
      5.72529      8.02780     10.23342        -0.060162      0.000000     -0.042529
      5.28416      0.00000      8.85868        -0.183176      0.000000     -0.284312
     -0.84225      0.00000     11.55846        -0.122154      0.000000      0.060032
      6.05234      0.00000     11.59518         0.177361      0.000000     -0.349304
      0.40606      0.00000     10.62650         0.150924      0.000000     -0.139942
      2.19341      2.74283      2.65112         0.142773     -0.056957      0.035231
      2.19341     13.31277      2.65112         0.142773      0.056957      0.035231
      0.90380      1.77394      2.61500        -0.019477      0.038289     -0.130729
      0.90380     14.28166      2.61500        -0.019477     -0.038289     -0.130729
      5.99021     12.88523     10.33760        -0.025983      0.041203      0.058241
      5.99021      3.17037     10.33760        -0.025983     -0.041203      0.058241
      5.76258     14.47685     10.20942        -0.019267      0.214616      0.031101
      5.76258      1.57875     10.20942        -0.019267     -0.214616      0.031101
      0.04716      9.90604      9.92980        -0.063192     -0.027718      0.043137
      0.04716      6.14956      9.92980        -0.063192      0.027718      0.043137
      1.32704     10.34384     10.74242        -0.045970      0.057622     -0.049676
      1.32704      5.71176     10.74242        -0.045970     -0.057622     -0.049676
      8.29259      1.85080      2.72376         0.087441      0.048519     -0.033571
      8.29259     14.20480      2.72376         0.087441     -0.048519     -0.033571
      7.12932      2.70591      2.20516         0.006961      0.054622     -0.053825
      7.12932     13.34969      2.20516         0.006961     -0.054622     -0.053825
      7.11581      0.00000      5.96684         0.060001      0.000000     -0.218003
      5.40552      0.00000      7.29588        -0.006655      0.000000      0.294116
 -----------------------------------------------------------------------------------
    total drift:                                0.025142      0.000000      0.019907


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.2977597605 eV

  energy  without entropy=     -670.2635149671  energy(sigma->0) =     -670.28063736
 
 d Force = 0.7543564E-01[ 0.563E-01, 0.946E-01]  d Energy = 0.7476213E-01 0.674E-03
 d Force =-0.4792336E+01[-0.473E+01,-0.485E+01]  d Ewald  =-0.4792456E+01 0.121E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.074762  1 .order   -0.075436   -0.094594   -0.056277
  (g-gl).g = 0.331E+00      g.g   = 0.399E+00  gl.gl    = 0.368E+00
 g(Force)  = 0.399E+00   g(Stress)= 0.000E+00 ortho     = 0.478E-02
 gamma     =   0.90069
 trial     =   0.23482
 opt step  =   0.57971  (harmonic =   0.57971) maximal distance =0.06342725
 next E    =  -670.339761   (d E  =  -0.11676)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3356308E-01  (-0.3805303E+01)
 number of electron     559.9999883 magnetization 
 augmentation part       34.6972981 magnetization 

  free energy =  -0.662069945091E+03  energy without entropy=  -0.662048067241E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2280953E+00  (-0.2749828E+00)
 number of electron     559.9999885 magnetization 
 augmentation part       34.3719151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3128
  0.3128

  free energy =  -0.662298040350E+03  energy without entropy=  -0.662232492838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1049730E+00  (-0.2670386E+00)
 number of electron     559.9999884 magnetization 
 augmentation part       34.6864650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5425
  0.8921  0.1930

  free energy =  -0.662193067374E+03  energy without entropy=  -0.662169347085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2742673E-01  (-0.1074279E-01)
 number of electron     559.9999883 magnetization 
 augmentation part       34.7231570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6042
  1.0595  0.2181  0.5351

  free energy =  -0.662165640640E+03  energy without entropy=  -0.662157396703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1116571E-01  (-0.2932937E-02)
 number of electron     559.9999884 magnetization 
 augmentation part       34.5999701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7484
  1.5783  0.9790  0.2182  0.2182

  free energy =  -0.662154474931E+03  energy without entropy=  -0.662114094542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6395088E-02  (-0.5107038E-01)
 number of electron     559.9999884 magnetization 
 augmentation part       34.5644824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7529
  1.7973  0.9579  0.5895  0.2254  0.1946

  free energy =  -0.662160870019E+03  energy without entropy=  -0.662113961583E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1201689E-01  (-0.4641546E-02)
 number of electron     559.9999883 magnetization 
 augmentation part       34.6760894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  1.9829  0.8502  0.8502  0.4922  0.2341  0.1993

  free energy =  -0.662148853124E+03  energy without entropy=  -0.662122631702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.3638757E-02  (-0.2428131E-03)
 number of electron     559.9999884 magnetization 
 augmentation part       34.6385546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8347
  2.0865  1.0051  1.0051  0.8747  0.4395  0.2344  0.1976

  free energy =  -0.662145214367E+03  energy without entropy=  -0.662108324809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1236526E-02  (-0.3957309E-03)
 number of electron     559.9999884 magnetization 
 augmentation part       34.6264652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9288
  2.2254  1.3402  1.3402  0.8115  0.8115  0.4695  0.2341  0.1978

  free energy =  -0.662143977840E+03  energy without entropy=  -0.662104291960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1504971E-03  (-0.4187767E-03)
 number of electron     559.9999884 magnetization 
 augmentation part       34.6264652 magnetization 

  free energy =  -0.662143827343E+03  energy without entropy=  -0.662104299329E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.3184       2 -39.0862       3 -38.3579       4 -38.3579       5 -39.5267
       6 -37.6972       7 -37.1122       8 -37.1122       9 -41.6639      10 -41.6639
      11 -44.6676      12 -44.6676      13 -44.4826      14 -45.1812      15 -44.2711
      16 -44.2711      17 -99.6756      18 -99.6756      19-100.1125      20-100.1125
      21 -95.8847      22 -95.8847      23 -95.9611      24 -95.9611      25 -96.9900
      26 -98.1704      27 -97.8894      28 -97.8894      29 -99.2170      30 -96.3337
      31 -95.8628      32 -95.8628      33 -79.6518      34 -79.6518      35 -79.4588
      36 -79.4588      37 -79.4587      38 -79.4587      39 -79.4508      40 -79.4508
      41 -80.0060      42 -80.0060      43 -79.6411      44 -79.6411      45 -78.7867
      46 -78.7867      47 -79.5979      48 -79.5979      49 -79.9479      50 -78.0094
      51 -78.0094      52 -80.2012      53 -80.2012      54 -80.4421      55 -80.4421
      56 -78.4282      57 -78.4282      58 -77.7924      59 -75.4085      60 -75.4085
      61 -75.7472      62 -75.7472      63 -75.5040      64 -75.5040      65 -75.4741
      66 -75.4741      67 -75.5749      68 -75.5749      69 -75.7260      70 -75.7260
      71 -75.6267      72 -75.6267      73 -75.8269      74 -75.8269      75 -81.5019
      76 -78.9617      77 -81.5374      78 -77.5782      79 -77.5782      80 -80.2861
      81 -80.2861      82 -81.1825      83 -81.1825      84 -77.3761      85 -77.3761
      86 -80.4164      87 -42.3069      88 -43.3989      89 -41.1636      90 -41.1636
      91 -41.8968      92 -41.8968      93 -43.4209      94 -43.4209      95 -43.4387
      96 -43.4387      97 -43.7801      98 -43.7801      99 -44.2822     100 -44.2822
     101 -42.0495     102 -42.0495     103 -42.3826     104 -42.3826     105 -41.6627
     106 -41.8410     107 -45.1754     108 -44.5219     109 -44.1321     110 -45.3748
     111 -43.6094     112 -45.2060     113 -39.9642     114 -39.9642     115 -41.3382
     116 -41.3382     117 -44.2544     118 -44.2544     119 -43.2271     120 -43.2271
     121 -44.1821     122 -44.1821     123 -44.9725     124 -44.9725     125 -41.1335
     126 -41.1335     127 -39.9988     128 -39.9988     129 -42.8762     130 -43.7949
 
 
 
 E-fermi :  -1.8023     XC(G=0):  -4.2047     alpha+bet : -3.1975

 Fermi energy:        -1.8022821832

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.2257      2.00000
      2     -31.8230      2.00000
      3     -31.0880      2.00000
      4     -31.0880      2.00000
      5     -30.4219      2.00000
      6     -30.0314      2.00000
      7     -29.8435      2.00000
      8     -29.8421      2.00000
      9     -28.6367      2.00000
     10     -28.6296      2.00000
     11     -28.0101      2.00000
     12     -28.0054      2.00000
     13     -26.1900      2.00000
     14     -25.9695      2.00000
     15     -25.6982      2.00000
     16     -25.6925      2.00000
     17     -25.2142      2.00000
     18     -25.1491      2.00000
     19     -25.1062      2.00000
     20     -24.8530      2.00000
     21     -24.8441      2.00000
     22     -24.8185      2.00000
     23     -24.8145      2.00000
     24     -24.6137      2.00000
     25     -24.5814      2.00000
     26     -24.5090      2.00000
     27     -24.4527      2.00000
     28     -24.3310      2.00000
     29     -24.3184      2.00000
     30     -24.3177      2.00000
     31     -24.2449      2.00000
     32     -24.2443      2.00000
     33     -24.0852      2.00000
     34     -24.0839      2.00000
     35     -24.0145      2.00000
     36     -24.0144      2.00000
     37     -23.8156      2.00000
     38     -23.8112      2.00000
     39     -23.6813      2.00000
     40     -23.6473      2.00000
     41     -23.1627      2.00000
     42     -23.1611      2.00000
     43     -22.8597      2.00000
     44     -22.6573      2.00000
     45     -22.6569      2.00000
     46     -22.5135      2.00000
     47     -22.1556      2.00000
     48     -22.1510      2.00000
     49     -21.9477      2.00000
     50     -21.9460      2.00000
     51     -20.2862      2.00000
     52     -20.2837      2.00000
     53     -20.2801      2.00000
     54     -20.2772      2.00000
     55     -20.1873      2.00000
     56     -20.1871      2.00000
     57     -20.1708      2.00000
     58     -20.1696      2.00000
     59     -19.9383      2.00000
     60     -19.9374      2.00000
     61     -19.7131      2.00000
     62     -19.7059      2.00000
     63     -19.3291      2.00000
     64     -17.6090      2.00000
     65     -17.5893      2.00000
     66     -17.4435      2.00000
     67     -16.5445      2.00000
     68     -16.1349      2.00000
     69     -15.7506      2.00000
     70     -15.7346      2.00000
     71     -15.6632      2.00000
     72     -15.6591      2.00000
     73     -15.4929      2.00000
     74     -15.3867      2.00000
     75     -15.1006      2.00000
     76     -15.0894      2.00000
     77     -14.6565      2.00000
     78     -14.6464      2.00000
     79     -14.5835      2.00000
     80     -14.5803      2.00000
     81     -14.5440      2.00000
     82     -14.5394      2.00000
     83     -14.2832      2.00000
     84     -14.1418      2.00000
     85     -14.0446      2.00000
     86     -14.0050      2.00000
     87     -13.9409      2.00000
     88     -13.9356      2.00000
     89     -13.9261      2.00000
     90     -13.9015      2.00000
     91     -13.7370      2.00000
     92     -13.5850      2.00000
     93     -13.5169      2.00000
     94     -13.5087      2.00000
     95     -13.4934      2.00000
     96     -13.4899      2.00000
     97     -13.4700      2.00000
     98     -13.4405      2.00000
     99     -13.4323      2.00000
    100     -13.3682      2.00000
    101     -13.3506      2.00000
    102     -13.2815      2.00000
    103     -13.2785      2.00000
    104     -13.1560      2.00000
    105     -13.0634      2.00000
    106     -13.0276      2.00000
    107     -12.7463      2.00000
    108     -12.7257      2.00000
    109     -12.6779      2.00000
    110     -12.2902      2.00000
    111     -12.0455      2.00000
    112     -11.9525      2.00000
    113     -11.6983      2.00000
    114     -11.6591      2.00000
    115     -11.6142      2.00000
    116     -11.5458      2.00000
    117     -11.5399      2.00000
    118     -11.5051      2.00000
    119     -11.3474      2.00000
    120     -11.3270      2.00000
    121     -11.1390      2.00000
    122     -11.1008      2.00000
    123     -11.0871      2.00000
    124     -11.0019      2.00000
    125     -10.7876      2.00000
    126     -10.7687      2.00000
    127     -10.7413      2.00000
    128     -10.7009      2.00000
    129     -10.4952      2.00000
    130     -10.4741      2.00000
    131     -10.4653      2.00000
    132     -10.4614      2.00000
    133     -10.2094      2.00000
    134     -10.2063      2.00000
    135     -10.1598      2.00000
    136     -10.1563      2.00000
    137     -10.0373      2.00000
    138      -9.9864      2.00000
    139      -9.7924      2.00000
    140      -9.7735      2.00000
    141      -9.7558      2.00000
    142      -9.6702      2.00000
    143      -9.6626      2.00000
    144      -9.6498      2.00000
    145      -9.6172      2.00000
    146      -9.5806      2.00000
    147      -9.3991      2.00000
    148      -9.3038      2.00000
    149      -9.1879      2.00000
    150      -9.0928      2.00000
    151      -9.0908      2.00000
    152      -8.7918      2.00000
    153      -8.7283      2.00000
    154      -8.5633      2.00000
    155      -8.5486      2.00000
    156      -8.4513      2.00000
    157      -8.3884      2.00000
    158      -8.3731      2.00000
    159      -8.2853      2.00000
    160      -8.2548      2.00000
    161      -8.1814      2.00000
    162      -8.1646      2.00000
    163      -8.0959      2.00000
    164      -8.0744      2.00000
    165      -7.9957      2.00000
    166      -7.9701      2.00000
    167      -7.9325      2.00000
    168      -7.9197      2.00000
    169      -7.9086      2.00000
    170      -7.8598      2.00000
    171      -7.8445      2.00000
    172      -7.8349      2.00000
    173      -7.7684      2.00000
    174      -7.7042      2.00000
    175      -7.6633      2.00000
    176      -7.6473      2.00000
    177      -7.6343      2.00000
    178      -7.5496      2.00000
    179      -7.5283      2.00000
    180      -7.4636      2.00000
    181      -7.4339      2.00000
    182      -7.3869      2.00000
    183      -7.3548      2.00000
    184      -7.2935      2.00000
    185      -7.2318      2.00000
    186      -7.2092      2.00000
    187      -7.2073      2.00000
    188      -7.1617      2.00000
    189      -7.1527      2.00000
    190      -7.1349      2.00000
    191      -7.1265      2.00000
    192      -7.0558      2.00000
    193      -7.0342      2.00000
    194      -7.0141      2.00000
    195      -6.9476      2.00000
    196      -6.9336      2.00000
    197      -6.7747      2.00000
    198      -6.7633      2.00000
    199      -6.7545      2.00000
    200      -6.6378      2.00000
    201      -6.5417      2.00000
    202      -6.5187      2.00000
    203      -6.5183      2.00000
    204      -6.5038      2.00000
    205      -6.4680      2.00000
    206      -6.3683      2.00000
    207      -6.3395      2.00000
    208      -6.3107      2.00000
    209      -6.2740      2.00000
    210      -6.2300      2.00000
    211      -6.1969      2.00000
    212      -6.1527      2.00000
    213      -6.1443      2.00000
    214      -6.0834      2.00000
    215      -6.0412      2.00000
    216      -5.9973      2.00000
    217      -5.8810      2.00000
    218      -5.8217      2.00000
    219      -5.7702      2.00000
    220      -5.7151      2.00000
    221      -5.6749      2.00000
    222      -5.6432      2.00000
    223      -5.6111      2.00000
    224      -5.5452      2.00000
    225      -5.5001      2.00000
    226      -5.4768      2.00000
    227      -5.4502      2.00000
    228      -5.4054      2.00000
    229      -5.2522      2.00000
    230      -5.2311      2.00000
    231      -5.1115      2.00000
    232      -5.0937      2.00000
    233      -4.9295      2.00000
    234      -4.9057      2.00000
    235      -4.7369      2.00000
    236      -4.7115      2.00000
    237      -4.6958      2.00000
    238      -4.6391      2.00000
    239      -4.6016      2.00000
    240      -4.5927      2.00000
    241      -4.5445      2.00000
    242      -4.3039      2.00000
    243      -4.2939      2.00000
    244      -4.2885      2.00000
    245      -4.2550      2.00000
    246      -4.1485      2.00000
    247      -4.0988      2.00000
    248      -4.0697      2.00000
    249      -4.0661      2.00000
    250      -4.0257      2.00000
    251      -4.0244      2.00000
    252      -3.9899      2.00000
    253      -3.9627      2.00000
    254      -3.9465      2.00000
    255      -3.8963      2.00000
    256      -3.8698      2.00000
    257      -3.8030      2.00000
    258      -3.7715      2.00000
    259      -3.7431      2.00000
    260      -3.7266      2.00000
    261      -3.7070      2.00000
    262      -3.6779      2.00000
    263      -3.6642      2.00000
    264      -3.5788      2.00000
    265      -3.5708      2.00000
    266      -3.5495      2.00000
    267      -3.4859      2.00000
    268      -3.3655      2.00000
    269      -2.2787      2.00000
    270      -2.2300      2.00000
    271      -2.2093      2.00000
    272      -2.1842      2.00000
    273      -2.0781      2.00000
    274      -2.0575      2.00000
    275      -1.9434      1.99993
    276      -1.9250      1.99948
    277      -1.9174      1.99888
    278      -1.8814      1.97481
    279      -1.8699      1.94402
    280      -1.8327      1.60997
    281      -1.7976      0.89563
    282      -0.8998      0.00000
    283      -0.2517      0.00000
    284       0.1287      0.00000
    285       0.3017      0.00000
    286       0.5553      0.00000
    287       0.6870      0.00000
    288       0.6935      0.00000
    289       0.7492      0.00000
    290       1.1360      0.00000
    291       1.2474      0.00000
    292       1.4457      0.00000
    293       1.5409      0.00000
    294       1.5720      0.00000
    295       1.7060      0.00000
    296       1.9086      0.00000
    297       1.9475      0.00000
    298       2.0324      0.00000
    299       2.0447      0.00000
    300       2.1848      0.00000
    301       2.2664      0.00000
    302       2.3304      0.00000
    303       2.3680      0.00000
    304       2.3973      0.00000
    305       2.4984      0.00000
    306       2.5316      0.00000
    307       2.5901      0.00000
    308       2.6410      0.00000
    309       2.6555      0.00000
    310       2.6569      0.00000
    311       2.7627      0.00000
    312       2.8106      0.00000
    313       2.8555      0.00000
    314       2.8630      0.00000
    315       2.9322      0.00000
    316       3.0215      0.00000
    317       3.0989      0.00000
    318       3.1072      0.00000
    319       3.1268      0.00000
    320       3.1277      0.00000
    321       3.1703      0.00000
    322       3.1726      0.00000
    323       3.2511      0.00000
    324       3.3301      0.00000
    325       3.3390      0.00000
    326       3.3561      0.00000
    327       3.3784      0.00000
    328       3.4785      0.00000
    329       3.4857      0.00000
    330       3.5069      0.00000
    331       3.5326      0.00000
    332       3.6268      0.00000
    333       3.6426      0.00000
    334       3.6671      0.00000
    335       3.7094      0.00000
    336       3.7138      0.00000
    337       3.7452      0.00000
    338       3.7573      0.00000
    339       3.7919      0.00000
    340       3.8861      0.00000
    341       3.9075      0.00000
    342       3.9137      0.00000
    343       3.9567      0.00000
    344       3.9867      0.00000
    345       4.0034      0.00000
    346       4.0443      0.00000
    347       4.0965      0.00000
    348       4.1058      0.00000
    349       4.1127      0.00000
    350       4.1918      0.00000
    351       4.2231      0.00000
    352       4.2400      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.2257      2.00000
      2     -31.8230      2.00000
      3     -31.0880      2.00000
      4     -31.0880      2.00000
      5     -30.4219      2.00000
      6     -30.0314      2.00000
      7     -29.8435      2.00000
      8     -29.8421      2.00000
      9     -28.6367      2.00000
     10     -28.6295      2.00000
     11     -28.0103      2.00000
     12     -28.0055      2.00000
     13     -26.1900      2.00000
     14     -25.9695      2.00000
     15     -25.6982      2.00000
     16     -25.6925      2.00000
     17     -25.2143      2.00000
     18     -25.1491      2.00000
     19     -25.1061      2.00000
     20     -24.8516      2.00000
     21     -24.8426      2.00000
     22     -24.8204      2.00000
     23     -24.8162      2.00000
     24     -24.6130      2.00000
     25     -24.5807      2.00000
     26     -24.5086      2.00000
     27     -24.4523      2.00000
     28     -24.3310      2.00000
     29     -24.3183      2.00000
     30     -24.3176      2.00000
     31     -24.2449      2.00000
     32     -24.2442      2.00000
     33     -24.0864      2.00000
     34     -24.0850      2.00000
     35     -24.0137      2.00000
     36     -24.0137      2.00000
     37     -23.8160      2.00000
     38     -23.8116      2.00000
     39     -23.6810      2.00000
     40     -23.6471      2.00000
     41     -23.1628      2.00000
     42     -23.1612      2.00000
     43     -22.8597      2.00000
     44     -22.6573      2.00000
     45     -22.6569      2.00000
     46     -22.5135      2.00000
     47     -22.1692      2.00000
     48     -22.1644      2.00000
     49     -21.9321      2.00000
     50     -21.9306      2.00000
     51     -20.2867      2.00000
     52     -20.2839      2.00000
     53     -20.2790      2.00000
     54     -20.2763      2.00000
     55     -20.1863      2.00000
     56     -20.1860      2.00000
     57     -20.1706      2.00000
     58     -20.1694      2.00000
     59     -19.9433      2.00000
     60     -19.9422      2.00000
     61     -19.7132      2.00000
     62     -19.7059      2.00000
     63     -19.3291      2.00000
     64     -17.6098      2.00000
     65     -17.5892      2.00000
     66     -17.4441      2.00000
     67     -16.5443      2.00000
     68     -16.1346      2.00000
     69     -15.7506      2.00000
     70     -15.7352      2.00000
     71     -15.6634      2.00000
     72     -15.6590      2.00000
     73     -15.4929      2.00000
     74     -15.3871      2.00000
     75     -15.1006      2.00000
     76     -15.0883      2.00000
     77     -14.6545      2.00000
     78     -14.6454      2.00000
     79     -14.5821      2.00000
     80     -14.5791      2.00000
     81     -14.5442      2.00000
     82     -14.5395      2.00000
     83     -14.2758      2.00000
     84     -14.1450      2.00000
     85     -14.0063      2.00000
     86     -14.0049      2.00000
     87     -13.9746      2.00000
     88     -13.9375      2.00000
     89     -13.9260      2.00000
     90     -13.9019      2.00000
     91     -13.7446      2.00000
     92     -13.5856      2.00000
     93     -13.5173      2.00000
     94     -13.5117      2.00000
     95     -13.4938      2.00000
     96     -13.4860      2.00000
     97     -13.4690      2.00000
     98     -13.4400      2.00000
     99     -13.4323      2.00000
    100     -13.3691      2.00000
    101     -13.3504      2.00000
    102     -13.2814      2.00000
    103     -13.2787      2.00000
    104     -13.1541      2.00000
    105     -13.0470      2.00000
    106     -13.0133      2.00000
    107     -12.7758      2.00000
    108     -12.7516      2.00000
    109     -12.6616      2.00000
    110     -12.2924      2.00000
    111     -12.0178      2.00000
    112     -11.9982      2.00000
    113     -11.7137      2.00000
    114     -11.6736      2.00000
    115     -11.6494      2.00000
    116     -11.6161      2.00000
    117     -11.4947      2.00000
    118     -11.4527      2.00000
    119     -11.3113      2.00000
    120     -11.2831      2.00000
    121     -11.1217      2.00000
    122     -11.1063      2.00000
    123     -11.0757      2.00000
    124     -11.0103      2.00000
    125     -10.8149      2.00000
    126     -10.7887      2.00000
    127     -10.6068      2.00000
    128     -10.5961      2.00000
    129     -10.4952      2.00000
    130     -10.4645      2.00000
    131     -10.4622      2.00000
    132     -10.4569      2.00000
    133     -10.2093      2.00000
    134     -10.1996      2.00000
    135     -10.1704      2.00000
    136     -10.1559      2.00000
    137     -10.0870      2.00000
    138     -10.0327      2.00000
    139      -9.9835      2.00000
    140      -9.9790      2.00000
    141      -9.7908      2.00000
    142      -9.7713      2.00000
    143      -9.7529      2.00000
    144      -9.6503      2.00000
    145      -9.6372      2.00000
    146      -9.5265      2.00000
    147      -9.3927      2.00000
    148      -9.0462      2.00000
    149      -9.0376      2.00000
    150      -9.0026      2.00000
    151      -8.9686      2.00000
    152      -8.8263      2.00000
    153      -8.7815      2.00000
    154      -8.4987      2.00000
    155      -8.4547      2.00000
    156      -8.4116      2.00000
    157      -8.3880      2.00000
    158      -8.3715      2.00000
    159      -8.3542      2.00000
    160      -8.2968      2.00000
    161      -8.2284      2.00000
    162      -8.1686      2.00000
    163      -8.1676      2.00000
    164      -8.1378      2.00000
    165      -8.1210      2.00000
    166      -8.0545      2.00000
    167      -7.9314      2.00000
    168      -7.9178      2.00000
    169      -7.9066      2.00000
    170      -7.8342      2.00000
    171      -7.7558      2.00000
    172      -7.7253      2.00000
    173      -7.6935      2.00000
    174      -7.6688      2.00000
    175      -7.6629      2.00000
    176      -7.6149      2.00000
    177      -7.6020      2.00000
    178      -7.5624      2.00000
    179      -7.5452      2.00000
    180      -7.5199      2.00000
    181      -7.4990      2.00000
    182      -7.3614      2.00000
    183      -7.3456      2.00000
    184      -7.2724      2.00000
    185      -7.2573      2.00000
    186      -7.2297      2.00000
    187      -7.2137      2.00000
    188      -7.1698      2.00000
    189      -7.1523      2.00000
    190      -7.1483      2.00000
    191      -7.1268      2.00000
    192      -7.0527      2.00000
    193      -7.0462      2.00000
    194      -7.0425      2.00000
    195      -6.9406      2.00000
    196      -6.9256      2.00000
    197      -6.7639      2.00000
    198      -6.7589      2.00000
    199      -6.7508      2.00000
    200      -6.6287      2.00000
    201      -6.5396      2.00000
    202      -6.5168      2.00000
    203      -6.5141      2.00000
    204      -6.5017      2.00000
    205      -6.4752      2.00000
    206      -6.3610      2.00000
    207      -6.3531      2.00000
    208      -6.3400      2.00000
    209      -6.2580      2.00000
    210      -6.2545      2.00000
    211      -6.1726      2.00000
    212      -6.1656      2.00000
    213      -6.1482      2.00000
    214      -6.0845      2.00000
    215      -6.0348      2.00000
    216      -5.9966      2.00000
    217      -5.8835      2.00000
    218      -5.7764      2.00000
    219      -5.7637      2.00000
    220      -5.7287      2.00000
    221      -5.7120      2.00000
    222      -5.6403      2.00000
    223      -5.6087      2.00000
    224      -5.5526      2.00000
    225      -5.5005      2.00000
    226      -5.4467      2.00000
    227      -5.4317      2.00000
    228      -5.4047      2.00000
    229      -5.2480      2.00000
    230      -5.2267      2.00000
    231      -5.1059      2.00000
    232      -5.0872      2.00000
    233      -4.9293      2.00000
    234      -4.9025      2.00000
    235      -4.7748      2.00000
    236      -4.7534      2.00000
    237      -4.7363      2.00000
    238      -4.6383      2.00000
    239      -4.6011      2.00000
    240      -4.5913      2.00000
    241      -4.5495      2.00000
    242      -4.3023      2.00000
    243      -4.2996      2.00000
    244      -4.2553      2.00000
    245      -4.2140      2.00000
    246      -4.1267      2.00000
    247      -4.1031      2.00000
    248      -4.0842      2.00000
    249      -4.0780      2.00000
    250      -4.0365      2.00000
    251      -4.0138      2.00000
    252      -3.9987      2.00000
    253      -3.9675      2.00000
    254      -3.9273      2.00000
    255      -3.8955      2.00000
    256      -3.8812      2.00000
    257      -3.7995      2.00000
    258      -3.7984      2.00000
    259      -3.7685      2.00000
    260      -3.7515      2.00000
    261      -3.7179      2.00000
    262      -3.6964      2.00000
    263      -3.6644      2.00000
    264      -3.5726      2.00000
    265      -3.5690      2.00000
    266      -3.5405      2.00000
    267      -3.4928      2.00000
    268      -3.3690      2.00000
    269      -2.2763      2.00000
    270      -2.2259      2.00000
    271      -2.1981      2.00000
    272      -2.1914      2.00000
    273      -2.0576      2.00000
    274      -2.0391      2.00000
    275      -1.9487      1.99997
    276      -1.9356      1.99984
    277      -1.9188      1.99902
    278      -1.8872      1.98363
    279      -1.8694      1.94246
    280      -1.8355      1.65235
    281      -1.6012      0.00000
    282      -0.7533      0.00000
    283      -0.3468      0.00000
    284      -0.1263      0.00000
    285      -0.0491      0.00000
    286       0.4626      0.00000
    287       0.7137      0.00000
    288       0.8369      0.00000
    289       1.0711      0.00000
    290       1.1365      0.00000
    291       1.3646      0.00000
    292       1.5116      0.00000
    293       1.5642      0.00000
    294       1.6174      0.00000
    295       1.7721      0.00000
    296       1.8089      0.00000
    297       1.9717      0.00000
    298       2.0165      0.00000
    299       2.1069      0.00000
    300       2.2258      0.00000
    301       2.2285      0.00000
    302       2.3619      0.00000
    303       2.3708      0.00000
    304       2.4746      0.00000
    305       2.5208      0.00000
    306       2.5299      0.00000
    307       2.5787      0.00000
    308       2.6497      0.00000
    309       2.7238      0.00000
    310       2.7698      0.00000
    311       2.7961      0.00000
    312       2.8668      0.00000
    313       2.8730      0.00000
    314       2.9458      0.00000
    315       2.9538      0.00000
    316       3.0099      0.00000
    317       3.0348      0.00000
    318       3.0812      0.00000
    319       3.0886      0.00000
    320       3.1348      0.00000
    321       3.1448      0.00000
    322       3.1672      0.00000
    323       3.2333      0.00000
    324       3.2972      0.00000
    325       3.3363      0.00000
    326       3.3708      0.00000
    327       3.4157      0.00000
    328       3.4404      0.00000
    329       3.4970      0.00000
    330       3.5412      0.00000
    331       3.5500      0.00000
    332       3.5770      0.00000
    333       3.6016      0.00000
    334       3.6263      0.00000
    335       3.6483      0.00000
    336       3.6855      0.00000
    337       3.7202      0.00000
    338       3.7291      0.00000
    339       3.7711      0.00000
    340       3.8484      0.00000
    341       3.8777      0.00000
    342       3.8807      0.00000
    343       3.9137      0.00000
    344       3.9378      0.00000
    345       3.9516      0.00000
    346       3.9957      0.00000
    347       4.0066      0.00000
    348       4.0567      0.00000
    349       4.0648      0.00000
    350       4.0841      0.00000
    351       4.1210      0.00000
    352       4.1929      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.649  -0.290   0.000  -0.003   0.004   0.000  -0.003   0.003
 -0.290  -1.869   0.000  -0.004   0.005   0.000  -0.004   0.005
  0.000   0.000 -17.258   0.000   0.000 -16.994   0.000   0.000
 -0.003  -0.004   0.000 -17.272  -0.005   0.000 -17.007  -0.005
  0.004   0.005   0.000  -0.005 -17.271   0.000  -0.005 -17.006
  0.000   0.000 -16.994   0.000   0.000 -16.726   0.000   0.000
 -0.003  -0.004   0.000 -17.007  -0.005   0.000 -16.739  -0.005
  0.003   0.005   0.000  -0.005 -17.006   0.000  -0.005 -16.739
  0.000   0.000   0.004   0.000   0.000   0.004   0.000   0.000
  0.000   0.000  -0.004   0.000   0.000  -0.004   0.000   0.000
 -0.003  -0.001  -0.000  -0.005  -0.003  -0.000  -0.004  -0.003
 -0.004  -0.001   0.000   0.004  -0.003   0.000   0.004  -0.003
 -0.005  -0.001  -0.000   0.001   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.007   0.000  -0.056   0.075   0.000   0.057  -0.076   0.000   0.000   0.002   0.003   0.004
 -0.007   0.202   0.000   0.074  -0.193   0.000  -0.044   0.149   0.000   0.000  -0.008  -0.012  -0.010
  0.000   0.000   3.737   0.000   0.000  -1.642   0.000   0.000  -0.062   0.053   0.000   0.000   0.000
 -0.056   0.074   0.000   2.773  -0.404   0.000  -0.838   0.345   0.000   0.000   0.017  -0.015  -0.039
  0.075  -0.193   0.000  -0.404   2.824   0.000   0.345  -0.879   0.000   0.000   0.035  -0.020  -0.012
  0.000   0.000  -1.642   0.000   0.000   1.562   0.000   0.000   0.049  -0.041   0.000   0.000   0.000
  0.057  -0.044   0.000  -0.838   0.345   0.000   0.912  -0.288   0.000   0.000  -0.008   0.008   0.034
 -0.076   0.149   0.000   0.345  -0.879   0.000  -0.288   0.942   0.000   0.000  -0.027   0.022   0.003
  0.000   0.000  -0.062   0.000   0.000   0.049   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.053   0.000   0.000  -0.041   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000   0.017   0.035   0.000  -0.008  -0.027   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.012   0.000  -0.015  -0.020   0.000   0.008   0.022   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.010   0.000  -0.039  -0.012   0.000   0.034   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196585
  Edisp (eV):   -8.18948

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   89009.52383 88020.21221-99617.45640     0.00000     0.00000   302.13252
  Hartree 98173.76899 97820.44908-86216.35446     0.00000    -0.00000   208.92348
  E(xc)   -2501.03452 -2504.56939 -2505.97301     0.00000    -0.00000     0.43795
  Local  ************************178107.95868    -0.00000     0.00000  -482.07254
  n-local  -660.62341  -679.08367  -684.10762    -0.00000     0.00001    -2.54947
  augment   150.12098   159.39630   162.12547     0.00000    -0.00000    -1.81704
  Kinetic 10102.22076 10284.88550 10286.67493     0.00001    -0.00000   -23.52360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.41779    -8.68740    -6.85551     0.00000    -0.00000     0.14232
  -------------------------------------------------------------------------------------
  Total     -14.15869     2.85330    -5.34001     0.00000     0.00000     1.67362
  in kB      -6.15680     1.24074    -2.32207     0.00000     0.00000     0.72776
  external pressure =       -2.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.194E+03 -.736E-12 0.741E+03   -.192E+03 -.433E-12 -.742E+03   -.190E+01 0.000E+00 0.130E+01   -.508E-02 -.688E-13 -.134E+00
   -.140E+03 -.150E-11 -.338E+02   0.141E+03 -.142E-11 0.314E+02   -.121E+01 0.000E+00 0.247E+01   0.101E-01 -.848E-12 -.205E+00
   0.281E+02 -.458E+02 0.118E+03   -.285E+02 0.450E+02 -.122E+03   0.326E+00 0.703E+00 0.412E+01   0.478E-02 0.488E-01 -.245E+00
   0.281E+02 0.458E+02 0.118E+03   -.285E+02 -.450E+02 -.122E+03   0.326E+00 -.703E+00 0.412E+01   0.478E-02 -.488E-01 -.245E+00
   -.116E+03 0.836E-12 0.677E+02   0.115E+03 0.564E-13 -.697E+02   0.113E+01 0.000E+00 0.237E+01   -.337E-02 0.105E-11 -.161E+00
   0.157E+03 0.198E-12 0.118E+04   -.154E+03 0.107E-12 -.118E+04   -.370E+01 0.000E+00 -.199E+01   0.148E+00 -.170E-12 0.163E-02
   -.130E+03 -.114E+03 0.986E+03   0.130E+03 0.113E+03 -.986E+03   0.317E+00 0.101E+01 0.242E+00   0.596E-01 -.105E+00 -.123E+00
   -.130E+03 0.114E+03 0.986E+03   0.130E+03 -.113E+03 -.986E+03   0.317E+00 -.101E+01 0.242E+00   0.596E-01 0.105E+00 -.123E+00
   0.103E+02 -.199E+02 0.959E+02   -.105E+02 0.195E+02 -.977E+02   0.121E+00 0.190E+00 0.174E+01   -.356E-02 0.676E-02 -.364E-01
   0.103E+02 0.199E+02 0.959E+02   -.105E+02 -.195E+02 -.977E+02   0.121E+00 -.190E+00 0.174E+01   -.356E-02 -.676E-02 -.364E-01
   0.123E+02 0.490E+01 -.192E+03   -.128E+02 -.455E+01 0.192E+03   0.484E+00 -.311E+00 -.225E+00   -.517E-02 0.242E-01 -.290E-01
   0.123E+02 -.490E+01 -.192E+03   -.128E+02 0.455E+01 0.192E+03   0.484E+00 0.311E+00 -.225E+00   -.517E-02 -.242E-01 -.290E-01
   -.782E+01 0.355E-12 -.219E+03   0.785E+01 -.711E-12 0.218E+03   -.266E-01 0.000E+00 0.658E+00   -.492E-03 0.363E-13 -.135E-01
   0.995E+01 -.613E-12 -.261E+03   -.969E+01 -.192E-12 0.257E+03   -.153E+00 0.000E+00 0.317E+01   0.530E-02 -.128E-12 -.432E-01
   0.120E+02 -.156E+02 -.148E+03   -.115E+02 0.159E+02 0.147E+03   -.687E+00 -.206E+00 0.471E+00   0.316E-02 0.147E-01 -.273E-01
   0.120E+02 0.156E+02 -.148E+03   -.115E+02 -.159E+02 0.147E+03   -.687E+00 0.206E+00 0.471E+00   0.316E-02 -.147E-01 -.273E-01
   -.476E+01 0.419E+02 -.299E+03   0.841E+01 -.405E+02 0.293E+03   -.370E+01 -.107E+01 0.583E+01   -.544E-02 0.311E-01 -.864E-01
   -.476E+01 -.419E+02 -.299E+03   0.841E+01 0.405E+02 0.293E+03   -.370E+01 0.107E+01 0.583E+01   -.544E-02 -.311E-01 -.864E-01
   0.303E+00 0.279E+02 -.369E+03   -.752E+00 -.255E+02 0.368E+03   0.338E+00 -.240E+01 0.109E+01   0.126E-01 0.710E-01 -.140E+00
   0.303E+00 -.279E+02 -.369E+03   -.752E+00 0.255E+02 0.368E+03   0.338E+00 0.240E+01 0.109E+01   0.126E-01 -.710E-01 -.140E+00
   0.419E+02 0.231E+02 0.736E+03   -.429E+02 -.212E+02 -.740E+03   0.931E+00 -.156E+01 0.389E+01   -.124E-01 -.110E-01 -.666E-01
   0.419E+02 -.231E+02 0.736E+03   -.429E+02 0.212E+02 -.740E+03   0.931E+00 0.156E+01 0.389E+01   -.124E-01 0.110E-01 -.666E-01
   -.342E+02 0.543E+02 0.652E+03   0.353E+02 -.531E+02 -.657E+03   -.114E+01 -.141E+01 0.524E+01   0.424E-01 -.188E-01 -.171E+00
   -.342E+02 -.543E+02 0.652E+03   0.353E+02 0.531E+02 -.657E+03   -.114E+01 0.141E+01 0.524E+01   0.424E-01 0.188E-01 -.171E+00
   0.143E+03 0.245E-12 -.598E+02   -.143E+03 -.835E-12 0.593E+02   0.630E+00 0.000E+00 0.620E+00   -.912E-02 -.745E-12 -.159E+00
   0.525E+02 -.130E-11 -.801E+03   -.530E+02 -.977E-12 0.801E+03   0.595E+00 0.000E+00 -.332E+00   -.321E-01 -.171E-12 -.622E-01
   0.700E+02 -.970E+02 -.276E+03   -.704E+02 0.978E+02 0.275E+03   0.314E+00 -.940E+00 0.954E+00   0.800E-02 0.243E-01 -.104E+00
   0.700E+02 0.970E+02 -.276E+03   -.704E+02 -.978E+02 0.275E+03   0.314E+00 0.940E+00 0.954E+00   0.800E-02 -.243E-01 -.104E+00
   0.581E+02 -.261E-12 0.189E+03   -.586E+02 -.255E-11 -.195E+03   0.425E+00 0.000E+00 0.559E+01   -.164E-01 0.880E-12 -.148E+00
   0.639E+02 -.344E-11 0.685E+03   -.647E+02 0.106E-12 -.686E+03   0.881E+00 0.000E+00 0.123E+01   -.119E-01 0.530E-12 -.100E+00
   -.349E+02 -.688E+02 0.268E+03   0.345E+02 0.689E+02 -.269E+03   0.452E+00 -.788E-02 0.673E+00   -.689E-03 -.457E-01 -.153E+00
   -.349E+02 0.688E+02 0.268E+03   0.345E+02 -.689E+02 -.269E+03   0.452E+00 0.788E-02 0.673E+00   -.689E-03 0.457E-01 -.153E+00
   0.177E+02 -.113E+03 -.860E+03   -.170E+02 0.134E+03 0.898E+03   -.669E+00 -.216E+02 -.380E+02   0.141E-01 0.102E+00 -.962E-01
   0.177E+02 0.113E+03 -.860E+03   -.170E+02 -.134E+03 0.898E+03   -.669E+00 0.216E+02 -.380E+02   0.141E-01 -.102E+00 -.962E-01
   -.563E+02 0.288E+03 -.541E+03   0.619E+02 -.323E+03 0.557E+03   -.587E+01 0.346E+02 -.161E+02   -.139E-01 0.500E-01 -.898E-01
   -.563E+02 -.288E+03 -.541E+03   0.619E+02 0.323E+03 0.557E+03   -.587E+01 -.346E+02 -.161E+02   -.139E-01 -.500E-01 -.898E-01
   0.203E+03 0.470E+02 -.170E+03   -.240E+03 -.494E+02 0.154E+03   0.371E+02 0.239E+01 0.165E+02   -.302E-02 0.354E-01 -.942E-01
   0.203E+03 -.470E+02 -.170E+03   -.240E+03 0.494E+02 0.154E+03   0.371E+02 -.239E+01 0.165E+02   -.302E-02 -.354E-01 -.942E-01
   -.451E+02 -.143E+03 -.646E+03   0.498E+02 0.166E+03 0.670E+03   -.472E+01 -.228E+02 -.235E+02   -.603E-02 0.231E-01 -.647E-01
   -.451E+02 0.143E+03 -.646E+03   0.498E+02 -.166E+03 0.670E+03   -.472E+01 0.228E+02 -.235E+02   -.603E-02 -.231E-01 -.647E-01
   -.132E+03 0.222E+03 -.508E+03   0.150E+03 -.257E+03 0.512E+03   -.178E+02 0.346E+02 -.416E+01   0.425E-01 0.648E-01 -.192E+00
   -.132E+03 -.222E+03 -.508E+03   0.150E+03 0.257E+03 0.512E+03   -.178E+02 -.346E+02 -.416E+01   0.425E-01 -.648E-01 -.192E+00
   0.252E+03 0.192E+02 -.156E+03   -.292E+03 -.240E+02 0.130E+03   0.400E+02 0.483E+01 0.261E+02   -.629E-02 0.543E-01 -.137E+00
   0.252E+03 -.192E+02 -.156E+03   -.292E+03 0.240E+02 0.130E+03   0.400E+02 -.483E+01 0.261E+02   -.629E-02 -.543E-01 -.137E+00
   -.182E+03 -.570E+02 0.702E+02   0.213E+03 0.676E+02 -.112E+03   -.312E+02 -.107E+02 0.412E+02   -.108E-01 0.234E-01 -.934E-01
   -.182E+03 0.570E+02 0.702E+02   0.213E+03 -.676E+02 -.112E+03   -.312E+02 0.107E+02 0.412E+02   -.108E-01 -.234E-01 -.934E-01
   -.182E+03 -.453E+02 -.469E+02   0.214E+03 0.584E+02 0.126E+02   -.316E+02 -.132E+02 0.344E+02   0.104E-01 0.492E-01 -.120E+00
   -.182E+03 0.453E+02 -.469E+02   0.214E+03 -.584E+02 0.126E+02   -.316E+02 0.132E+02 0.344E+02   0.104E-01 -.492E-01 -.120E+00
   0.817E+02 0.481E-12 -.550E+03   -.579E+02 -.662E-12 0.559E+03   -.237E+02 0.000E+00 -.885E+01   -.887E-01 -.591E-12 -.240E+00
   0.281E+02 0.472E+02 0.175E+01   -.127E+02 -.123E+02 0.134E+02   -.156E+02 -.350E+02 -.150E+02   -.597E-02 0.269E-01 -.120E+00
   0.281E+02 -.472E+02 0.175E+01   -.127E+02 0.123E+02 0.134E+02   -.156E+02 0.350E+02 -.150E+02   -.597E-02 -.269E-01 -.120E+00
   -.813E+02 -.311E+02 -.744E+03   0.857E+02 0.111E+02 0.773E+03   -.457E+01 0.200E+02 -.294E+02   -.336E-02 0.425E-01 -.483E-01
   -.813E+02 0.311E+02 -.744E+03   0.857E+02 -.111E+02 0.773E+03   -.457E+01 -.200E+02 -.294E+02   -.336E-02 -.425E-01 -.483E-01
   -.507E+02 0.107E+03 -.698E+03   0.367E+02 -.757E+02 0.717E+03   0.140E+02 -.308E+02 -.188E+02   0.254E-01 0.725E-01 -.771E-01
   -.507E+02 -.107E+03 -.698E+03   0.367E+02 0.757E+02 0.717E+03   0.140E+02 0.308E+02 -.188E+02   0.254E-01 -.725E-01 -.771E-01
   -.229E+02 0.193E+02 0.153E+03   0.171E+02 -.140E+02 -.194E+03   0.589E+01 -.510E+01 0.411E+02   0.265E-02 0.211E-01 -.122E+00
   -.229E+02 -.193E+02 0.153E+03   0.171E+02 0.140E+02 -.194E+03   0.589E+01 0.510E+01 0.411E+02   0.265E-02 -.211E-01 -.122E+00
   -.490E+02 0.227E-12 0.462E+03   0.419E+02 -.245E-12 -.506E+03   0.718E+01 0.000E+00 0.438E+02   0.375E-02 -.297E-12 -.100E+00
   -.140E+03 -.215E+03 0.897E+03   0.156E+03 0.255E+03 -.922E+03   -.164E+02 -.397E+02 0.246E+02   -.154E-01 -.115E+00 -.485E-02
   -.140E+03 0.215E+03 0.897E+03   0.156E+03 -.255E+03 -.922E+03   -.164E+02 0.397E+02 0.246E+02   -.154E-01 0.115E+00 -.485E-02
   -.250E+01 0.322E+03 0.723E+03   0.946E+01 -.364E+03 -.727E+03   -.696E+01 0.417E+02 0.307E+01   -.742E-02 -.105E-01 -.573E-01
   -.250E+01 -.322E+03 0.723E+03   0.946E+01 0.364E+03 -.727E+03   -.696E+01 -.417E+02 0.307E+01   -.742E-02 0.105E-01 -.573E-01
   -.175E+03 -.108E+03 0.997E+03   0.207E+03 0.128E+03 -.103E+04   -.317E+02 -.202E+02 0.314E+02   0.134E-02 -.221E-01 -.149E-01
   -.175E+03 0.108E+03 0.997E+03   0.207E+03 -.128E+03 -.103E+04   -.317E+02 0.202E+02 0.314E+02   0.134E-02 0.221E-01 -.149E-01
   0.313E+03 -.133E+02 0.869E+03   -.359E+03 0.200E+02 -.886E+03   0.457E+02 -.666E+01 0.169E+02   -.214E-01 -.371E-01 -.237E-01
   0.313E+03 0.133E+02 0.869E+03   -.359E+03 -.200E+02 -.886E+03   0.457E+02 0.666E+01 0.169E+02   -.214E-01 0.371E-01 -.237E-01
   0.661E+02 0.172E+03 0.899E+03   -.858E+02 -.202E+03 -.928E+03   0.195E+02 0.298E+02 0.290E+02   0.699E-01 0.351E-01 0.521E-02
   0.661E+02 -.172E+03 0.899E+03   -.858E+02 0.202E+03 -.928E+03   0.195E+02 -.298E+02 0.290E+02   0.699E-01 -.351E-01 0.521E-02
   -.200E+03 0.213E+03 0.501E+03   0.230E+03 -.237E+03 -.486E+03   -.302E+02 0.237E+02 -.144E+02   -.786E-01 0.117E-01 -.149E+00
   -.200E+03 -.213E+03 0.501E+03   0.230E+03 0.237E+03 -.486E+03   -.302E+02 -.237E+02 -.144E+02   -.786E-01 -.117E-01 -.149E+00
   0.690E+01 -.138E+03 0.262E+03   -.229E+01 0.157E+03 -.230E+03   -.467E+01 -.196E+02 -.318E+02   -.793E-02 -.264E-01 -.101E+00
   0.690E+01 0.138E+03 0.262E+03   -.229E+01 -.157E+03 -.230E+03   -.467E+01 0.196E+02 -.318E+02   -.793E-02 0.264E-01 -.101E+00
   0.109E+03 0.140E+00 0.277E+03   -.127E+03 0.113E+02 -.251E+03   0.176E+02 -.114E+02 -.264E+02   0.881E-01 -.453E-01 -.198E+00
   0.109E+03 -.140E+00 0.277E+03   -.127E+03 -.113E+02 -.251E+03   0.176E+02 0.114E+02 -.264E+02   0.881E-01 0.453E-01 -.198E+00
   -.747E+01 0.963E-12 -.790E+03   -.170E+02 -.544E-12 0.767E+03   0.244E+02 0.000E+00 0.238E+02   0.163E+00 -.308E-12 -.549E-01
   0.530E+02 0.283E-13 -.857E+03   -.530E+02 -.203E-12 0.829E+03   0.872E-01 0.000E+00 0.281E+02   0.579E-02 -.120E-12 -.438E-02
   -.702E+02 -.221E-11 -.829E+03   0.481E+02 -.338E-13 0.798E+03   0.227E+02 0.000E+00 0.312E+02   -.124E-02 -.313E-12 0.461E-02
   0.912E+01 0.678E+02 0.243E+03   -.157E+02 -.516E+02 -.214E+03   0.635E+01 -.162E+02 -.293E+02   0.158E-01 -.132E-01 -.118E+00
   0.912E+01 -.678E+02 0.243E+03   -.157E+02 0.516E+02 -.214E+03   0.635E+01 0.162E+02 -.293E+02   0.158E-01 0.132E-01 -.118E+00
   0.900E+02 0.340E+02 -.780E+03   -.115E+03 -.344E+02 0.756E+03   0.249E+02 0.447E+00 0.241E+02   0.711E-02 0.510E-01 -.325E-01
   0.900E+02 -.340E+02 -.780E+03   -.115E+03 0.344E+02 0.756E+03   0.249E+02 -.447E+00 0.241E+02   0.711E-02 -.510E-01 -.325E-01
   0.422E+02 -.535E+00 -.791E+03   -.419E+02 0.273E+02 0.771E+03   -.442E+00 -.272E+02 0.203E+02   -.926E-01 0.151E+00 -.719E-01
   0.422E+02 0.535E+00 -.791E+03   -.419E+02 -.273E+02 0.771E+03   -.442E+00 0.272E+02 0.203E+02   -.926E-01 -.151E+00 -.719E-01
   -.223E+02 0.216E+02 0.354E+03   0.278E+02 0.593E+01 -.334E+03   -.527E+01 -.278E+02 -.201E+02   -.559E-01 -.185E-01 -.126E+00
   -.223E+02 -.216E+02 0.354E+03   0.278E+02 -.593E+01 -.334E+03   -.527E+01 0.278E+02 -.201E+02   -.559E-01 0.185E-01 -.126E+00
   0.427E+02 -.108E-11 -.409E+03   -.102E+02 -.459E-11 0.409E+03   -.323E+02 0.000E+00 0.330E+00   0.680E-03 0.176E-12 -.689E-01
   0.333E+02 0.965E-13 0.270E+00   -.340E+02 -.127E-12 -.649E+01   0.742E+00 0.000E+00 0.617E+01   -.647E-02 -.106E-12 -.310E-01
   0.778E+02 0.204E-12 -.120E+03   -.848E+02 -.134E-12 0.123E+03   0.694E+01 0.000E+00 -.325E+01   -.207E-01 -.788E-13 -.244E-01
   0.655E+02 0.214E+02 0.299E+02   -.724E+02 -.224E+02 -.317E+02   0.702E+01 0.930E+00 0.181E+01   -.193E-02 0.549E-02 -.211E-01
   0.655E+02 -.214E+02 0.299E+02   -.724E+02 0.224E+02 -.317E+02   0.702E+01 -.930E+00 0.181E+01   -.193E-02 -.549E-02 -.211E-01
   -.145E+02 0.886E+02 0.323E+01   0.176E+02 -.961E+02 -.367E+01   -.301E+01 0.761E+01 0.534E+00   -.459E-03 0.310E-02 -.197E-01
   -.145E+02 -.886E+02 0.323E+01   0.176E+02 0.961E+02 -.367E+01   -.301E+01 -.761E+01 0.534E+00   -.459E-03 -.310E-02 -.197E-01
   -.559E+02 -.455E+02 -.652E+02   0.619E+02 0.486E+02 0.612E+02   -.582E+01 -.307E+01 0.385E+01   0.848E-04 0.547E-02 -.945E-02
   -.559E+02 0.455E+02 -.652E+02   0.619E+02 -.486E+02 0.612E+02   -.582E+01 0.307E+01 0.385E+01   0.848E-04 -.547E-02 -.945E-02
   0.250E+02 -.391E+02 -.959E+02   -.313E+02 0.422E+02 0.941E+02   0.635E+01 -.317E+01 0.183E+01   -.124E-02 0.511E-02 -.855E-02
   0.250E+02 0.391E+02 -.959E+02   -.313E+02 -.422E+02 0.941E+02   0.635E+01 0.317E+01 0.183E+01   -.124E-02 -.511E-02 -.855E-02
   -.670E+02 0.374E+02 -.741E+02   0.745E+02 -.376E+02 0.712E+02   -.748E+01 0.185E+00 0.294E+01   0.143E-02 0.876E-02 -.132E-01
   -.670E+02 -.374E+02 -.741E+02   0.745E+02 0.376E+02 0.712E+02   -.748E+01 -.185E+00 0.294E+01   0.143E-02 -.876E-02 -.132E-01
   0.103E+02 0.878E+02 -.103E+03   -.138E+02 -.955E+02 0.102E+03   0.358E+01 0.761E+01 0.526E+00   0.582E-02 0.987E-02 -.150E-01
   0.103E+02 -.878E+02 -.103E+03   -.138E+02 0.955E+02 0.102E+03   0.358E+01 -.761E+01 0.526E+00   0.582E-02 -.987E-02 -.150E-01
   0.138E+02 0.691E+02 -.245E+02   -.152E+02 -.764E+02 0.286E+02   0.141E+01 0.710E+01 -.393E+01   -.625E-04 0.344E-02 -.201E-01
   0.138E+02 -.691E+02 -.245E+02   -.152E+02 0.764E+02 0.286E+02   0.141E+01 -.710E+01 -.393E+01   -.625E-04 -.344E-02 -.201E-01
   -.368E+02 -.505E+02 -.403E+02   0.405E+02 0.559E+02 0.457E+02   -.371E+01 -.537E+01 -.535E+01   0.121E-02 0.424E-02 -.196E-01
   -.368E+02 0.505E+02 -.403E+02   0.405E+02 -.559E+02 0.457E+02   -.371E+01 0.537E+01 -.535E+01   0.121E-02 -.424E-02 -.196E-01
   0.536E+02 0.465E-12 -.972E+00   -.599E+02 -.571E-13 0.639E+01   0.624E+01 0.000E+00 -.543E+01   0.198E-03 -.636E-13 -.180E-01
   -.763E+02 0.506E-12 0.308E+02   0.838E+02 -.613E-13 -.272E+02   -.747E+01 0.000E+00 -.355E+01   0.589E-03 -.536E-13 -.182E-01
   0.422E+01 -.743E-13 -.215E+03   -.489E+01 -.587E-13 0.223E+03   0.589E+00 0.000E+00 -.826E+01   0.192E-01 -.852E-14 0.260E-01
   -.795E+02 0.158E-12 -.110E+03   0.867E+02 -.122E-12 0.108E+03   -.736E+01 0.000E+00 0.171E+01   0.224E-01 -.436E-13 -.831E-02
   0.758E+02 -.352E-12 -.146E+03   -.813E+02 -.252E-12 0.152E+03   0.536E+01 0.000E+00 -.620E+01   0.678E-03 0.667E-14 -.825E-02
   0.112E+02 0.274E-12 -.220E+03   -.138E+02 0.107E-13 0.228E+03   0.253E+01 0.000E+00 -.812E+01   -.800E-04 -.514E-13 0.435E-02
   0.189E+02 -.248E-13 -.223E+03   -.198E+02 0.934E-14 0.231E+03   0.108E+01 0.000E+00 -.804E+01   0.365E-03 -.411E-13 0.378E-02
   -.955E+02 0.230E-12 -.140E+03   0.104E+03 0.874E-14 0.139E+03   -.827E+01 0.000E+00 0.146E+00   0.169E-04 -.437E-13 0.452E-03
   -.319E+02 0.849E+01 0.788E+02   0.373E+02 -.735E+01 -.813E+02   -.514E+01 -.123E+01 0.254E+01   0.944E-02 -.297E-02 -.236E-01
   -.319E+02 -.849E+01 0.788E+02   0.373E+02 0.735E+01 -.813E+02   -.514E+01 0.123E+01 0.254E+01   0.944E-02 0.297E-02 -.236E-01
   0.242E+02 0.628E+02 0.106E+03   -.272E+02 -.687E+02 -.110E+03   0.306E+01 0.593E+01 0.391E+01   0.226E-02 -.142E-02 -.186E-01
   0.242E+02 -.628E+02 0.106E+03   -.272E+02 0.687E+02 -.110E+03   0.306E+01 -.593E+01 0.391E+01   0.226E-02 0.142E-02 -.186E-01
   -.344E+02 0.615E+02 -.190E+03   0.383E+02 -.677E+02 0.195E+03   -.389E+01 0.614E+01 -.429E+01   0.236E-02 0.875E-02 -.180E-02
   -.344E+02 -.615E+02 -.190E+03   0.383E+02 0.677E+02 0.195E+03   -.389E+01 -.614E+01 -.429E+01   0.236E-02 -.875E-02 -.180E-02
   0.323E+01 -.375E+02 -.163E+03   -.188E+01 0.440E+02 0.166E+03   -.138E+01 -.635E+01 -.274E+01   0.714E-03 0.481E-02 -.299E-02
   0.323E+01 0.375E+02 -.163E+03   -.188E+01 -.440E+02 0.166E+03   -.138E+01 0.635E+01 -.274E+01   0.714E-03 -.481E-02 -.299E-02
   0.612E+02 0.508E+02 -.123E+03   -.666E+02 -.558E+02 0.123E+03   0.552E+01 0.513E+01 0.475E+00   -.186E-01 0.115E-01 -.951E-02
   0.612E+02 -.508E+02 -.123E+03   -.666E+02 0.558E+02 0.123E+03   0.552E+01 -.513E+01 0.475E+00   -.186E-01 -.115E-01 -.951E-02
   -.438E+02 0.210E+02 -.205E+03   0.485E+02 -.228E+02 0.211E+03   -.481E+01 0.190E+01 -.640E+01   -.718E-02 0.227E-01 0.899E-02
   -.438E+02 -.210E+02 -.205E+03   0.485E+02 0.228E+02 0.211E+03   -.481E+01 -.190E+01 -.640E+01   -.718E-02 -.227E-01 0.899E-02
   -.225E+02 0.781E+02 0.766E+02   0.253E+02 -.851E+02 -.775E+02   -.277E+01 0.724E+01 0.848E+00   -.830E-02 -.137E-03 -.183E-01
   -.225E+02 -.781E+02 0.766E+02   0.253E+02 0.851E+02 -.775E+02   -.277E+01 -.724E+01 0.848E+00   -.830E-02 0.137E-03 -.183E-01
   0.246E+02 0.395E+01 0.122E+03   -.296E+02 -.420E+01 -.126E+03   0.502E+01 0.303E+00 0.400E+01   -.195E-01 -.491E-02 -.230E-01
   0.246E+02 -.395E+01 0.122E+03   -.296E+02 0.420E+01 -.126E+03   0.502E+01 -.303E+00 0.400E+01   -.195E-01 0.491E-02 -.230E-01
   -.185E+01 0.145E-12 -.446E+02   0.279E+01 -.124E-11 0.495E+02   -.867E+00 0.000E+00 -.506E+01   -.966E-03 0.970E-13 -.166E-01
   0.480E+02 0.400E-12 0.200E+02   -.524E+02 -.742E-12 -.268E+02   0.426E+01 0.000E+00 0.695E+01   0.921E-03 0.350E-13 -.131E-01
 -----------------------------------------------------------------------------------------------
   0.107E+02 -.108E-10 -.224E+03   -.995E-12 0.964E-13 0.523E-11   -.108E+02 0.000E+00 0.233E+03   0.221E+00 0.331E-11 -.868E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39072      8.02780      1.62359         0.096492      0.000000     -0.142693
      4.29545      8.02780      5.42713         0.009755      0.000000     -0.005363
      5.41748     13.00966      4.23034        -0.004064     -0.016148      0.024367
      5.41748      3.04594      4.23034        -0.004064      0.016148      0.024367
      1.09238      0.00000      4.69708         0.039841      0.000000      0.252493
      2.16850      0.00000     -0.17437        -0.049385      0.000000     -0.098653
      3.01837      5.62256      1.09108        -0.027865     -0.007367      0.036787
      3.01837     10.43304      1.09108        -0.027865      0.007367      0.036787
      9.53289     11.90079      2.80208        -0.070064     -0.118583      0.029031
      9.53289      4.15481      2.80208        -0.070064      0.118583      0.029031
      1.23461     11.88092      8.50471        -0.031098      0.048751     -0.135168
      1.23461      4.17468      8.50471        -0.031098     -0.048751     -0.135168
      7.65013      0.00000      9.14889        -0.009089      0.000000     -0.037780
      3.18030      8.02780      9.03020         0.065498      0.000000     -0.218674
      5.32419     12.83207      7.95527        -0.090580      0.153771      0.111646
      5.32419      3.22353      7.95527        -0.090580     -0.153771      0.111646
      8.43771     13.36808      7.27773        -0.134092      0.371306      0.122021
      8.43771      2.68752      7.27773        -0.134092     -0.371306      0.122021
      3.49041     10.82826      7.55581        -0.103351     -0.003008      0.025601
      3.49041      5.22734      7.55581        -0.103351      0.003008      0.025601
      9.39807      5.56397      0.52246        -0.063328      0.373733      0.319917
      9.39807     10.49163      0.52246        -0.063328     -0.373733      0.319917
      4.55730      2.73289      1.10275        -0.038435     -0.253323      0.475012
      4.55730     13.32271      1.10275        -0.038435      0.253323      0.475012
      1.05757      8.02780      5.39815         0.033690      0.000000      0.005662
      8.19115      8.02780      9.88292         0.100024      0.000000      0.002019
      3.69147     14.37474      7.05633        -0.145876     -0.129381     -0.067373
      3.69147      1.68086      7.05633        -0.145876      0.129381     -0.067373
      6.93010      0.00000      4.69012        -0.094453      0.000000      0.080383
     -0.15588      0.00000      1.99738         0.010244      0.000000      0.052180
      5.54782      6.08826      3.61004         0.021535     -0.014332     -0.009845
      5.54782      9.96734      3.61004         0.021535      0.014332     -0.009845
      3.38113     11.64260      8.83030         0.028708     -0.095811     -0.055440
      3.38113      4.41300      8.83030         0.028708      0.095811     -0.055440
      8.90819     12.11079      7.98007        -0.180573     -0.181599      0.039579
      8.90819      3.94481      7.98007        -0.180573      0.181599      0.039579
      6.98881     13.22746      6.95009         0.444553     -0.002623     -0.138896
      6.98881      2.82814      6.95009         0.444553      0.002623     -0.138896
      8.55144     14.47558      8.33053        -0.073032      0.151792      0.256676
      8.55144      1.58002      8.33053        -0.073032     -0.151792      0.256676
      3.93066      9.44271      7.90885         0.028681     -0.160387      0.086924
      3.93066      6.61289      7.90885         0.028681      0.160387      0.086924
      2.12916     10.83354      6.95947         0.078076      0.066844      0.096396
      2.12916      5.22206      6.95947         0.078076     -0.066844      0.096396
      9.30226     13.70083      6.17343        -0.123374     -0.003168     -0.261860
      9.30226      2.35477      6.17343        -0.123374      0.003168     -0.261860
      4.53059     11.40723      6.69243        -0.019135     -0.015389     -0.075477
      4.53059      4.64837      6.69243        -0.019135      0.015389     -0.075477
      1.32378      8.02780      8.36322        -0.005192      0.000000      0.075237
      8.37470     10.90866      4.34826        -0.151251     -0.096558     -0.014469
      8.37470      5.14694      4.34826        -0.151251      0.096558     -0.014469
      1.44687     13.81449      9.08157        -0.205971      0.043679      0.102014
      1.44687      2.24111      9.08157        -0.205971     -0.043679      0.102014
      6.37927     11.21080      8.97932         0.051949      0.090124     -0.040762
      6.37927      4.84480      8.97932         0.051949     -0.090124     -0.040762
      1.58610     11.00443      3.95238         0.058604      0.175726     -0.090397
      1.58610      5.05117      3.95238         0.058604     -0.175726     -0.090397
      2.88103      8.02780      2.42493         0.046056      0.000000     -0.091711
      4.95569      3.95657      0.41355         0.012922      0.283028     -0.227766
      4.95569     12.09903      0.41355         0.012922     -0.283028     -0.227766
      0.06261      4.08565      0.76127         0.029344     -0.073171     -0.042349
      0.06261     11.96995      0.76127         0.029344      0.073171     -0.042349
      0.81910      6.13607     -0.36254        -0.078108     -0.095551      0.058797
      0.81910      9.91953     -0.36254        -0.078108      0.095551      0.058797
      8.02456      5.82732      0.07340         0.137699     -0.059603     -0.088922
      8.02456     10.22828      0.07340         0.137699      0.059603     -0.088922
      3.86744      1.77537      0.23273        -0.121939     -0.023446     -0.047323
      3.86744     14.28023      0.23273        -0.121939      0.023446     -0.047323
      5.74632      2.08225      1.76105        -0.088212      0.059588      0.032227
      5.74632     13.97335      1.76105        -0.088212     -0.059588      0.032227
      9.55202      6.12810      1.96689        -0.025437     -0.144817     -0.214466
      9.55202      9.92750      1.96689        -0.025437      0.144817     -0.214466
      3.60765      3.12254      2.27137         0.026799     -0.037937     -0.061161
      3.60765     12.93306      2.27137         0.026799      0.037937     -0.061161
      4.74044      8.02780     10.43820         0.152233      0.000000     -0.062823
      6.20710      0.00000     10.64154         0.105550      0.000000     -0.029871
     -0.56209      0.00000     10.64426         0.684703      0.000000      0.458596
      1.28519      2.53489      3.11584        -0.216665     -0.043219     -0.036318
      1.28519     13.52071      3.11584        -0.216665      0.043219     -0.036318
      5.53667     13.58603      9.82287         0.050710      0.077369      0.155020
      5.53667      2.46957      9.82287         0.050710     -0.077369      0.155020
      0.75984     10.59625      9.98771        -0.292632     -0.379854      0.214519
      0.75984      5.45935      9.98771        -0.292632      0.379854      0.214519
      7.94017      2.76878      2.83040         0.134351     -0.305895     -0.057742
      7.94017     13.28682      2.83040         0.134351      0.305895     -0.057742
      5.93009      0.00000      8.12613         0.244323      0.000000      0.131778
      1.19233      8.02780      7.33913         0.029525      0.000000     -0.062291
      0.42548      8.02780      8.78182        -0.007583      0.000000     -0.037101
      7.41447     10.76774      4.09414         0.115865     -0.056785     -0.006926
      7.41447      5.28786      4.09414         0.115865      0.056785     -0.006926
      8.72047      9.99489      4.28136         0.087258      0.104331      0.058879
      8.72047      6.06071      4.28136         0.087258     -0.104331      0.058879
      2.18956     14.22458      8.56313         0.126274     -0.049175     -0.177637
      2.18956      1.83102      8.56313         0.126274      0.049175     -0.177637
      0.58885     14.25485      8.80841         0.066299      0.036532      0.046631
      0.58885      1.80075      8.80841         0.066299     -0.036532      0.046631
      7.29271     11.16306      8.61065         0.041207      0.025262     -0.009355
      7.29271      4.89254      8.61065         0.041207     -0.025262     -0.009355
      5.98213     10.32571      8.90700         0.066393     -0.096529     -0.070794
      5.98213      5.72989      8.90700         0.066393      0.096529     -0.070794
      1.42474     10.17304      4.44041        -0.054299     -0.234626      0.051321
      1.42474      5.88256      4.44041        -0.054299      0.234626      0.051321
      2.01016     11.60477      4.58739        -0.012388      0.019676      0.005497
      2.01016      4.45083      4.58739        -0.012388     -0.019676      0.005497
      2.17378      8.02780      3.09759        -0.050746      0.000000     -0.045724
      3.74055      8.02780      2.88296         0.091781      0.000000      0.000752
      4.68379      8.02780     11.41324        -0.073102      0.000000     -0.037889
      5.71738      8.02780     10.22423        -0.140071      0.000000     -0.022103
      5.27607      0.00000      8.85793        -0.164159      0.000000     -0.403470
     -0.82936      0.00000     11.57743        -0.159398      0.000000     -0.027899
      6.09007      0.00000     11.60877         0.155598      0.000000     -0.336463
      0.41719      0.00000     10.64626        -0.261864      0.000000     -0.200496
      2.19550      2.74072      2.65685         0.186969     -0.055133      0.032155
      2.19550     13.31488      2.65685         0.186969      0.055133      0.032155
      0.90377      1.77459      2.61254        -0.033209     -0.001130     -0.154873
      0.90377     14.28101      2.61254        -0.033209      0.001130     -0.154873
      5.99705     12.89797     10.33201         0.012531     -0.044342      0.105027
      5.99705      3.15763     10.33201         0.012531      0.044342      0.105027
      5.75592     14.48508     10.22082        -0.012792      0.203215      0.000001
      5.75592      1.57052     10.22082        -0.012792     -0.203215      0.000001
      0.03807      9.90424      9.93755         0.182923      0.199817      0.052090
      0.03807      6.15136      9.93755         0.182923     -0.199817      0.052090
      1.32539     10.35281     10.74714        -0.083866      0.060855     -0.128249
      1.32539      5.70279     10.74714        -0.083866     -0.060855     -0.128249
      8.29291      1.85062      2.72172         0.026256      0.240820     -0.003249
      8.29291     14.20498      2.72172         0.026256     -0.240820     -0.003249
      7.12871      2.70755      2.20109         0.057336      0.068164      0.018187
      7.12871     13.34805      2.20109         0.057336     -0.068164      0.018187
      7.13741      0.00000      5.95977         0.075799      0.000000     -0.094854
      5.41320      0.00000      7.28956        -0.109285      0.000000      0.217759
 -----------------------------------------------------------------------------------
    total drift:                                0.030633     -0.000000     -0.019226


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.3333024020 eV

  energy  without entropy=     -670.2937743880  energy(sigma->0) =     -670.31353840
 
 d Force = 0.3722149E-01[-0.821E-02, 0.827E-01]  d Energy = 0.3554264E-01 0.168E-02
 d Force =-0.6811557E+01[-0.668E+01,-0.695E+01]  d Ewald  =-0.6811856E+01 0.300E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3018196E-01  (-0.2721876E+01)
 number of electron     559.9999882 magnetization 
 augmentation part       34.6981511 magnetization 

  free energy =  -0.662174159805E+03  energy without entropy=  -0.662149171372E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2043727E+00  (-0.2363228E+00)
 number of electron     559.9999883 magnetization 
 augmentation part       34.4061667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2133
  0.2133

  free energy =  -0.662378532458E+03  energy without entropy=  -0.662315145665E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1393995E+00  (-0.1213587E+00)
 number of electron     559.9999882 magnetization 
 augmentation part       34.6854926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5160
  0.8769  0.1552

  free energy =  -0.662239132985E+03  energy without entropy=  -0.662213643622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.9142580E-02  (-0.1057668E-01)
 number of electron     559.9999882 magnetization 
 augmentation part       34.6875658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5926
  0.1582  0.9253  0.6943

  free energy =  -0.662229990405E+03  energy without entropy=  -0.662203040687E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1951201E-02  (-0.3922080E-02)
 number of electron     559.9999882 magnetization 
 augmentation part       34.5927414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  1.7846  1.0026  0.1619  0.2077

  free energy =  -0.662231941607E+03  energy without entropy=  -0.662186598881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2272540E-02  (-0.1833419E-01)
 number of electron     559.9999882 magnetization 
 augmentation part       34.6352876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8946
  2.2426  0.9381  0.9381  0.1612  0.1932

  free energy =  -0.662229669067E+03  energy without entropy=  -0.662189109976E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2656327E-02  (-0.1171395E-02)
 number of electron     559.9999882 magnetization 
 augmentation part       34.6713404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8850
  2.3271  0.9265  0.9265  0.7731  0.1611  0.1958

  free energy =  -0.662227012740E+03  energy without entropy=  -0.662195573525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1057922E-02  (-0.9107722E-04)
 number of electron     559.9999882 magnetization 
 augmentation part       34.6491117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9328
  2.3780  1.1020  1.1020  0.7954  0.7954  0.1611  0.1956

  free energy =  -0.662225954818E+03  energy without entropy=  -0.662188629768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1616382E-03  (-0.2326766E-03)
 number of electron     559.9999882 magnetization 
 augmentation part       34.6491117 magnetization 

  free energy =  -0.662225793180E+03  energy without entropy=  -0.662188760687E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.2997       2 -39.0733       3 -38.3598       4 -38.3598       5 -39.4805
       6 -37.6955       7 -37.0911       8 -37.0911       9 -41.6586      10 -41.6586
      11 -44.6814      12 -44.6814      13 -44.4981      14 -45.1746      15 -44.2979
      16 -44.2979      17 -99.6675      18 -99.6675      19-100.1117      20-100.1117
      21 -95.8631      22 -95.8631      23 -95.9599      24 -95.9599      25 -97.0117
      26 -98.1548      27 -97.9160      28 -97.9160      29 -99.2264      30 -96.3061
      31 -95.8522      32 -95.8522      33 -79.6562      34 -79.6562      35 -79.4459
      36 -79.4459      37 -79.4614      38 -79.4614      39 -79.4731      40 -79.4731
      41 -79.9998      42 -79.9998      43 -79.6494      44 -79.6494      45 -78.7631
      46 -78.7631      47 -79.5939      48 -79.5939      49 -79.9440      50 -77.9971
      51 -77.9971      52 -80.2002      53 -80.2002      54 -80.4107      55 -80.4107
      56 -78.4278      57 -78.4278      58 -77.7844      59 -75.3735      60 -75.3735
      61 -75.7402      62 -75.7402      63 -75.4802      64 -75.4802      65 -75.4590
      66 -75.4590      67 -75.5864      68 -75.5864      69 -75.7292      70 -75.7292
      71 -75.6211      72 -75.6211      73 -75.8207      74 -75.8207      75 -81.5034
      76 -78.9816      77 -81.5218      78 -77.5348      79 -77.5348      80 -80.2868
      81 -80.2868      82 -81.1866      83 -81.1866      84 -77.3701      85 -77.3701
      86 -80.4644      87 -42.2646      88 -43.3811      89 -41.1554      90 -41.1554
      91 -41.8876      92 -41.8876      93 -43.3831      94 -43.3831      95 -43.4616
      96 -43.4616      97 -43.7430      98 -43.7430      99 -44.2394     100 -44.2394
     101 -42.0143     102 -42.0143     103 -42.3903     104 -42.3903     105 -41.6555
     106 -41.8186     107 -45.1832     108 -44.5432     109 -44.1886     110 -45.3908
     111 -43.6794     112 -45.2711     113 -39.8729     114 -39.8729     115 -41.3201
     116 -41.3201     117 -44.2629     118 -44.2629     119 -43.2129     120 -43.2129
     121 -44.2198     122 -44.2198     123 -44.9985     124 -44.9985     125 -41.1712
     126 -41.1712     127 -39.9690     128 -39.9690     129 -42.9173     130 -43.8511
 
 
 
 E-fermi :  -1.7865     XC(G=0):  -4.2139     alpha+bet : -3.1975

 Fermi energy:        -1.7864728668

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1811      2.00000
      2     -31.8107      2.00000
      3     -31.0892      2.00000
      4     -31.0892      2.00000
      5     -30.4203      2.00000
      6     -30.0130      2.00000
      7     -29.8232      2.00000
      8     -29.8219      2.00000
      9     -28.6464      2.00000
     10     -28.6393      2.00000
     11     -28.0252      2.00000
     12     -28.0203      2.00000
     13     -26.2059      2.00000
     14     -25.9791      2.00000
     15     -25.7189      2.00000
     16     -25.7135      2.00000
     17     -25.2378      2.00000
     18     -25.1214      2.00000
     19     -25.0973      2.00000
     20     -24.8458      2.00000
     21     -24.8451      2.00000
     22     -24.8136      2.00000
     23     -24.8092      2.00000
     24     -24.6170      2.00000
     25     -24.5880      2.00000
     26     -24.5080      2.00000
     27     -24.4498      2.00000
     28     -24.3111      2.00000
     29     -24.3011      2.00000
     30     -24.3004      2.00000
     31     -24.2941      2.00000
     32     -24.2934      2.00000
     33     -24.0991      2.00000
     34     -24.0976      2.00000
     35     -24.0262      2.00000
     36     -24.0259      2.00000
     37     -23.8008      2.00000
     38     -23.7927      2.00000
     39     -23.7018      2.00000
     40     -23.6714      2.00000
     41     -23.1521      2.00000
     42     -23.1505      2.00000
     43     -22.9074      2.00000
     44     -22.6457      2.00000
     45     -22.6453      2.00000
     46     -22.4994      2.00000
     47     -22.1120      2.00000
     48     -22.1070      2.00000
     49     -21.9380      2.00000
     50     -21.9366      2.00000
     51     -20.3138      2.00000
     52     -20.3116      2.00000
     53     -20.2832      2.00000
     54     -20.2804      2.00000
     55     -20.2018      2.00000
     56     -20.2016      2.00000
     57     -20.1412      2.00000
     58     -20.1397      2.00000
     59     -19.9175      2.00000
     60     -19.9167      2.00000
     61     -19.7472      2.00000
     62     -19.7399      2.00000
     63     -19.3557      2.00000
     64     -17.6344      2.00000
     65     -17.5744      2.00000
     66     -17.4750      2.00000
     67     -16.5648      2.00000
     68     -16.1144      2.00000
     69     -15.7280      2.00000
     70     -15.7082      2.00000
     71     -15.6499      2.00000
     72     -15.6182      2.00000
     73     -15.4478      2.00000
     74     -15.3759      2.00000
     75     -15.0877      2.00000
     76     -15.0764      2.00000
     77     -14.6587      2.00000
     78     -14.6484      2.00000
     79     -14.5836      2.00000
     80     -14.5806      2.00000
     81     -14.5452      2.00000
     82     -14.5404      2.00000
     83     -14.2785      2.00000
     84     -14.1491      2.00000
     85     -14.0352      2.00000
     86     -14.0019      2.00000
     87     -13.9686      2.00000
     88     -13.9350      2.00000
     89     -13.9260      2.00000
     90     -13.9010      2.00000
     91     -13.7518      2.00000
     92     -13.5669      2.00000
     93     -13.5535      2.00000
     94     -13.5381      2.00000
     95     -13.5117      2.00000
     96     -13.4985      2.00000
     97     -13.4526      2.00000
     98     -13.4218      2.00000
     99     -13.4135      2.00000
    100     -13.3488      2.00000
    101     -13.3310      2.00000
    102     -13.2613      2.00000
    103     -13.2583      2.00000
    104     -13.1490      2.00000
    105     -13.0314      2.00000
    106     -13.0021      2.00000
    107     -12.7377      2.00000
    108     -12.7143      2.00000
    109     -12.6837      2.00000
    110     -12.2552      2.00000
    111     -12.0415      2.00000
    112     -11.9477      2.00000
    113     -11.6990      2.00000
    114     -11.6603      2.00000
    115     -11.6108      2.00000
    116     -11.5429      2.00000
    117     -11.5361      2.00000
    118     -11.5057      2.00000
    119     -11.3452      2.00000
    120     -11.3259      2.00000
    121     -11.1267      2.00000
    122     -11.1015      2.00000
    123     -11.0754      2.00000
    124     -10.9682      2.00000
    125     -10.7761      2.00000
    126     -10.7587      2.00000
    127     -10.7217      2.00000
    128     -10.6828      2.00000
    129     -10.5108      2.00000
    130     -10.4772      2.00000
    131     -10.4625      2.00000
    132     -10.4590      2.00000
    133     -10.2014      2.00000
    134     -10.1990      2.00000
    135     -10.1738      2.00000
    136     -10.1530      2.00000
    137     -10.0423      2.00000
    138      -9.9882      2.00000
    139      -9.8132      2.00000
    140      -9.7401      2.00000
    141      -9.7203      2.00000
    142      -9.6535      2.00000
    143      -9.6442      2.00000
    144      -9.6348      2.00000
    145      -9.6190      2.00000
    146      -9.5651      2.00000
    147      -9.3852      2.00000
    148      -9.2984      2.00000
    149      -9.1821      2.00000
    150      -9.0973      2.00000
    151      -9.0949      2.00000
    152      -8.7941      2.00000
    153      -8.7326      2.00000
    154      -8.5649      2.00000
    155      -8.5466      2.00000
    156      -8.4600      2.00000
    157      -8.3881      2.00000
    158      -8.3767      2.00000
    159      -8.2752      2.00000
    160      -8.2623      2.00000
    161      -8.1842      2.00000
    162      -8.1656      2.00000
    163      -8.0904      2.00000
    164      -8.0722      2.00000
    165      -7.9938      2.00000
    166      -7.9646      2.00000
    167      -7.9337      2.00000
    168      -7.9138      2.00000
    169      -7.9029      2.00000
    170      -7.8584      2.00000
    171      -7.8429      2.00000
    172      -7.8382      2.00000
    173      -7.7675      2.00000
    174      -7.7003      2.00000
    175      -7.6607      2.00000
    176      -7.6483      2.00000
    177      -7.6340      2.00000
    178      -7.5481      2.00000
    179      -7.5358      2.00000
    180      -7.4611      2.00000
    181      -7.4294      2.00000
    182      -7.3870      2.00000
    183      -7.3447      2.00000
    184      -7.2954      2.00000
    185      -7.2300      2.00000
    186      -7.1950      2.00000
    187      -7.1893      2.00000
    188      -7.1643      2.00000
    189      -7.1495      2.00000
    190      -7.1322      2.00000
    191      -7.1237      2.00000
    192      -7.0605      2.00000
    193      -7.0273      2.00000
    194      -7.0072      2.00000
    195      -6.9439      2.00000
    196      -6.9300      2.00000
    197      -6.7663      2.00000
    198      -6.7516      2.00000
    199      -6.7342      2.00000
    200      -6.6280      2.00000
    201      -6.5403      2.00000
    202      -6.5244      2.00000
    203      -6.5223      2.00000
    204      -6.4930      2.00000
    205      -6.4894      2.00000
    206      -6.3713      2.00000
    207      -6.3457      2.00000
    208      -6.3173      2.00000
    209      -6.2804      2.00000
    210      -6.2352      2.00000
    211      -6.2026      2.00000
    212      -6.1519      2.00000
    213      -6.1408      2.00000
    214      -6.0840      2.00000
    215      -6.0465      2.00000
    216      -5.9984      2.00000
    217      -5.8692      2.00000
    218      -5.8391      2.00000
    219      -5.7862      2.00000
    220      -5.7193      2.00000
    221      -5.6718      2.00000
    222      -5.6474      2.00000
    223      -5.6002      2.00000
    224      -5.5695      2.00000
    225      -5.4936      2.00000
    226      -5.4742      2.00000
    227      -5.4476      2.00000
    228      -5.4013      2.00000
    229      -5.2412      2.00000
    230      -5.2193      2.00000
    231      -5.0934      2.00000
    232      -5.0756      2.00000
    233      -4.9563      2.00000
    234      -4.9253      2.00000
    235      -4.7385      2.00000
    236      -4.7122      2.00000
    237      -4.6942      2.00000
    238      -4.6532      2.00000
    239      -4.6025      2.00000
    240      -4.5882      2.00000
    241      -4.5498      2.00000
    242      -4.2978      2.00000
    243      -4.2804      2.00000
    244      -4.2791      2.00000
    245      -4.2375      2.00000
    246      -4.1360      2.00000
    247      -4.0789      2.00000
    248      -4.0765      2.00000
    249      -4.0521      2.00000
    250      -4.0197      2.00000
    251      -4.0112      2.00000
    252      -3.9840      2.00000
    253      -3.9715      2.00000
    254      -3.9361      2.00000
    255      -3.8968      2.00000
    256      -3.8627      2.00000
    257      -3.7917      2.00000
    258      -3.7734      2.00000
    259      -3.7301      2.00000
    260      -3.7183      2.00000
    261      -3.7022      2.00000
    262      -3.6721      2.00000
    263      -3.6566      2.00000
    264      -3.5805      2.00000
    265      -3.5626      2.00000
    266      -3.5429      2.00000
    267      -3.4869      2.00000
    268      -3.3493      2.00000
    269      -2.2694      2.00000
    270      -2.2339      2.00000
    271      -2.2084      2.00000
    272      -2.1782      2.00000
    273      -2.0627      2.00000
    274      -2.0433      2.00000
    275      -1.9306      1.99995
    276      -1.9125      1.99963
    277      -1.9025      1.99897
    278      -1.8689      1.98032
    279      -1.8555      1.94903
    280      -1.8200      1.65705
    281      -1.7772      0.79228
    282      -0.8904      0.00000
    283      -0.2459      0.00000
    284       0.1414      0.00000
    285       0.3040      0.00000
    286       0.5702      0.00000
    287       0.6899      0.00000
    288       0.7004      0.00000
    289       0.7557      0.00000
    290       1.1469      0.00000
    291       1.2535      0.00000
    292       1.4590      0.00000
    293       1.5561      0.00000
    294       1.5799      0.00000
    295       1.7164      0.00000
    296       1.9085      0.00000
    297       1.9569      0.00000
    298       2.0388      0.00000
    299       2.0544      0.00000
    300       2.1859      0.00000
    301       2.2659      0.00000
    302       2.3301      0.00000
    303       2.3724      0.00000
    304       2.4052      0.00000
    305       2.4889      0.00000
    306       2.5424      0.00000
    307       2.5896      0.00000
    308       2.6506      0.00000
    309       2.6583      0.00000
    310       2.6664      0.00000
    311       2.7604      0.00000
    312       2.7957      0.00000
    313       2.8656      0.00000
    314       2.8689      0.00000
    315       2.9416      0.00000
    316       3.0317      0.00000
    317       3.0908      0.00000
    318       3.1020      0.00000
    319       3.1269      0.00000
    320       3.1294      0.00000
    321       3.1669      0.00000
    322       3.1802      0.00000
    323       3.2612      0.00000
    324       3.3343      0.00000
    325       3.3548      0.00000
    326       3.3568      0.00000
    327       3.3825      0.00000
    328       3.4876      0.00000
    329       3.4993      0.00000
    330       3.5155      0.00000
    331       3.5350      0.00000
    332       3.6349      0.00000
    333       3.6407      0.00000
    334       3.6728      0.00000
    335       3.7151      0.00000
    336       3.7178      0.00000
    337       3.7543      0.00000
    338       3.7636      0.00000
    339       3.8024      0.00000
    340       3.8837      0.00000
    341       3.9117      0.00000
    342       3.9144      0.00000
    343       3.9499      0.00000
    344       3.9858      0.00000
    345       4.0038      0.00000
    346       4.0506      0.00000
    347       4.0960      0.00000
    348       4.1051      0.00000
    349       4.1090      0.00000
    350       4.1981      0.00000
    351       4.2252      0.00000
    352       4.2383      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1811      2.00000
      2     -31.8107      2.00000
      3     -31.0892      2.00000
      4     -31.0892      2.00000
      5     -30.4203      2.00000
      6     -30.0130      2.00000
      7     -29.8232      2.00000
      8     -29.8219      2.00000
      9     -28.6463      2.00000
     10     -28.6392      2.00000
     11     -28.0253      2.00000
     12     -28.0204      2.00000
     13     -26.2059      2.00000
     14     -25.9791      2.00000
     15     -25.7190      2.00000
     16     -25.7135      2.00000
     17     -25.2378      2.00000
     18     -25.1214      2.00000
     19     -25.0973      2.00000
     20     -24.8439      2.00000
     21     -24.8434      2.00000
     22     -24.8159      2.00000
     23     -24.8115      2.00000
     24     -24.6161      2.00000
     25     -24.5873      2.00000
     26     -24.5076      2.00000
     27     -24.4494      2.00000
     28     -24.3111      2.00000
     29     -24.3016      2.00000
     30     -24.3009      2.00000
     31     -24.2934      2.00000
     32     -24.2927      2.00000
     33     -24.1004      2.00000
     34     -24.0988      2.00000
     35     -24.0255      2.00000
     36     -24.0251      2.00000
     37     -23.8011      2.00000
     38     -23.7931      2.00000
     39     -23.7016      2.00000
     40     -23.6713      2.00000
     41     -23.1522      2.00000
     42     -23.1506      2.00000
     43     -22.9074      2.00000
     44     -22.6457      2.00000
     45     -22.6453      2.00000
     46     -22.4994      2.00000
     47     -22.1283      2.00000
     48     -22.1232      2.00000
     49     -21.9196      2.00000
     50     -21.9185      2.00000
     51     -20.3137      2.00000
     52     -20.3115      2.00000
     53     -20.2824      2.00000
     54     -20.2798      2.00000
     55     -20.2014      2.00000
     56     -20.2012      2.00000
     57     -20.1409      2.00000
     58     -20.1394      2.00000
     59     -19.9220      2.00000
     60     -19.9210      2.00000
     61     -19.7472      2.00000
     62     -19.7399      2.00000
     63     -19.3557      2.00000
     64     -17.6351      2.00000
     65     -17.5742      2.00000
     66     -17.4755      2.00000
     67     -16.5646      2.00000
     68     -16.1141      2.00000
     69     -15.7286      2.00000
     70     -15.7081      2.00000
     71     -15.6498      2.00000
     72     -15.6183      2.00000
     73     -15.4478      2.00000
     74     -15.3763      2.00000
     75     -15.0877      2.00000
     76     -15.0752      2.00000
     77     -14.6568      2.00000
     78     -14.6474      2.00000
     79     -14.5823      2.00000
     80     -14.5795      2.00000
     81     -14.5453      2.00000
     82     -14.5404      2.00000
     83     -14.2716      2.00000
     84     -14.1511      2.00000
     85     -14.0018      2.00000
     86     -14.0008      2.00000
     87     -13.9708      2.00000
     88     -13.9645      2.00000
     89     -13.9259      2.00000
     90     -13.9014      2.00000
     91     -13.7598      2.00000
     92     -13.5675      2.00000
     93     -13.5567      2.00000
     94     -13.5356      2.00000
     95     -13.5101      2.00000
     96     -13.4989      2.00000
     97     -13.4517      2.00000
     98     -13.4212      2.00000
     99     -13.4135      2.00000
    100     -13.3496      2.00000
    101     -13.3308      2.00000
    102     -13.2612      2.00000
    103     -13.2585      2.00000
    104     -13.1478      2.00000
    105     -13.0137      2.00000
    106     -12.9853      2.00000
    107     -12.7706      2.00000
    108     -12.7418      2.00000
    109     -12.6652      2.00000
    110     -12.2581      2.00000
    111     -12.0137      2.00000
    112     -11.9922      2.00000
    113     -11.7127      2.00000
    114     -11.6727      2.00000
    115     -11.6503      2.00000
    116     -11.6178      2.00000
    117     -11.4909      2.00000
    118     -11.4508      2.00000
    119     -11.3099      2.00000
    120     -11.2823      2.00000
    121     -11.1105      2.00000
    122     -11.1064      2.00000
    123     -11.0650      2.00000
    124     -10.9767      2.00000
    125     -10.8026      2.00000
    126     -10.7774      2.00000
    127     -10.5851      2.00000
    128     -10.5775      2.00000
    129     -10.5127      2.00000
    130     -10.4784      2.00000
    131     -10.4561      2.00000
    132     -10.4455      2.00000
    133     -10.2017      2.00000
    134     -10.1920      2.00000
    135     -10.1844      2.00000
    136     -10.1524      2.00000
    137     -10.0680      2.00000
    138     -10.0369      2.00000
    139      -9.9828      2.00000
    140      -9.9600      2.00000
    141      -9.8112      2.00000
    142      -9.7390      2.00000
    143      -9.7168      2.00000
    144      -9.6470      2.00000
    145      -9.6409      2.00000
    146      -9.5153      2.00000
    147      -9.3790      2.00000
    148      -9.0514      2.00000
    149      -9.0421      2.00000
    150      -8.9916      2.00000
    151      -8.9567      2.00000
    152      -8.8280      2.00000
    153      -8.7849      2.00000
    154      -8.4986      2.00000
    155      -8.4642      2.00000
    156      -8.4112      2.00000
    157      -8.3885      2.00000
    158      -8.3715      2.00000
    159      -8.3567      2.00000
    160      -8.2869      2.00000
    161      -8.2237      2.00000
    162      -8.1627      2.00000
    163      -8.1597      2.00000
    164      -8.1488      2.00000
    165      -8.1220      2.00000
    166      -8.0515      2.00000
    167      -7.9357      2.00000
    168      -7.9196      2.00000
    169      -7.9071      2.00000
    170      -7.8386      2.00000
    171      -7.7552      2.00000
    172      -7.7257      2.00000
    173      -7.6949      2.00000
    174      -7.6678      2.00000
    175      -7.6615      2.00000
    176      -7.6080      2.00000
    177      -7.5931      2.00000
    178      -7.5558      2.00000
    179      -7.5484      2.00000
    180      -7.5171      2.00000
    181      -7.4971      2.00000
    182      -7.3632      2.00000
    183      -7.3374      2.00000
    184      -7.2733      2.00000
    185      -7.2548      2.00000
    186      -7.2153      2.00000
    187      -7.1970      2.00000
    188      -7.1724      2.00000
    189      -7.1489      2.00000
    190      -7.1473      2.00000
    191      -7.1232      2.00000
    192      -7.0488      2.00000
    193      -7.0450      2.00000
    194      -7.0366      2.00000
    195      -6.9375      2.00000
    196      -6.9231      2.00000
    197      -6.7633      2.00000
    198      -6.7403      2.00000
    199      -6.7313      2.00000
    200      -6.6178      2.00000
    201      -6.5351      2.00000
    202      -6.5251      2.00000
    203      -6.5215      2.00000
    204      -6.4976      2.00000
    205      -6.4850      2.00000
    206      -6.3635      2.00000
    207      -6.3595      2.00000
    208      -6.3459      2.00000
    209      -6.2628      2.00000
    210      -6.2614      2.00000
    211      -6.1720      2.00000
    212      -6.1604      2.00000
    213      -6.1550      2.00000
    214      -6.0859      2.00000
    215      -6.0397      2.00000
    216      -5.9983      2.00000
    217      -5.8705      2.00000
    218      -5.8047      2.00000
    219      -5.7813      2.00000
    220      -5.7272      2.00000
    221      -5.6978      2.00000
    222      -5.6481      2.00000
    223      -5.5981      2.00000
    224      -5.5785      2.00000
    225      -5.4938      2.00000
    226      -5.4432      2.00000
    227      -5.4283      2.00000
    228      -5.4010      2.00000
    229      -5.2386      2.00000
    230      -5.2155      2.00000
    231      -5.0868      2.00000
    232      -5.0687      2.00000
    233      -4.9558      2.00000
    234      -4.9220      2.00000
    235      -4.7717      2.00000
    236      -4.7503      2.00000
    237      -4.7318      2.00000
    238      -4.6525      2.00000
    239      -4.6034      2.00000
    240      -4.5958      2.00000
    241      -4.5595      2.00000
    242      -4.2967      2.00000
    243      -4.2921      2.00000
    244      -4.2393      2.00000
    245      -4.1935      2.00000
    246      -4.1168      2.00000
    247      -4.0973      2.00000
    248      -4.0699      2.00000
    249      -4.0665      2.00000
    250      -4.0308      2.00000
    251      -4.0027      2.00000
    252      -3.9910      2.00000
    253      -3.9779      2.00000
    254      -3.9223      2.00000
    255      -3.8954      2.00000
    256      -3.8726      2.00000
    257      -3.7885      2.00000
    258      -3.7858      2.00000
    259      -3.7704      2.00000
    260      -3.7412      2.00000
    261      -3.7119      2.00000
    262      -3.6879      2.00000
    263      -3.6593      2.00000
    264      -3.5757      2.00000
    265      -3.5598      2.00000
    266      -3.5328      2.00000
    267      -3.4948      2.00000
    268      -3.3526      2.00000
    269      -2.2656      2.00000
    270      -2.2298      2.00000
    271      -2.1975      2.00000
    272      -2.1837      2.00000
    273      -2.0430      2.00000
    274      -2.0258      2.00000
    275      -1.9365      1.99998
    276      -1.9231      1.99989
    277      -1.9037      1.99909
    278      -1.8755      1.98820
    279      -1.8547      1.94631
    280      -1.8223      1.68931
    281      -1.5796      0.00000
    282      -0.7447      0.00000
    283      -0.3346      0.00000
    284      -0.1206      0.00000
    285      -0.0427      0.00000
    286       0.4691      0.00000
    287       0.7154      0.00000
    288       0.8410      0.00000
    289       1.0820      0.00000
    290       1.1457      0.00000
    291       1.3726      0.00000
    292       1.5240      0.00000
    293       1.5686      0.00000
    294       1.6265      0.00000
    295       1.7771      0.00000
    296       1.8138      0.00000
    297       1.9824      0.00000
    298       2.0310      0.00000
    299       2.1100      0.00000
    300       2.2297      0.00000
    301       2.2442      0.00000
    302       2.3618      0.00000
    303       2.3873      0.00000
    304       2.4937      0.00000
    305       2.5202      0.00000
    306       2.5439      0.00000
    307       2.5801      0.00000
    308       2.6509      0.00000
    309       2.7307      0.00000
    310       2.7689      0.00000
    311       2.7909      0.00000
    312       2.8577      0.00000
    313       2.8766      0.00000
    314       2.9460      0.00000
    315       2.9549      0.00000
    316       3.0168      0.00000
    317       3.0445      0.00000
    318       3.0888      0.00000
    319       3.0915      0.00000
    320       3.1323      0.00000
    321       3.1542      0.00000
    322       3.1739      0.00000
    323       3.2316      0.00000
    324       3.3107      0.00000
    325       3.3290      0.00000
    326       3.3694      0.00000
    327       3.4139      0.00000
    328       3.4525      0.00000
    329       3.4988      0.00000
    330       3.5311      0.00000
    331       3.5512      0.00000
    332       3.5781      0.00000
    333       3.5967      0.00000
    334       3.6292      0.00000
    335       3.6304      0.00000
    336       3.6847      0.00000
    337       3.7198      0.00000
    338       3.7206      0.00000
    339       3.7776      0.00000
    340       3.8449      0.00000
    341       3.8801      0.00000
    342       3.8863      0.00000
    343       3.9238      0.00000
    344       3.9390      0.00000
    345       3.9459      0.00000
    346       3.9948      0.00000
    347       3.9978      0.00000
    348       4.0511      0.00000
    349       4.0737      0.00000
    350       4.0864      0.00000
    351       4.1236      0.00000
    352       4.1972      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.649  -0.286  -0.000  -0.003   0.004  -0.000  -0.003   0.003
 -0.286  -1.871  -0.000  -0.004   0.005  -0.000  -0.003   0.005
 -0.000  -0.000 -17.253   0.000  -0.000 -16.989   0.000  -0.000
 -0.003  -0.004   0.000 -17.267  -0.005   0.000 -17.003  -0.005
  0.004   0.005  -0.000  -0.005 -17.266  -0.000  -0.005 -17.002
 -0.000  -0.000 -16.989   0.000  -0.000 -16.722   0.000  -0.000
 -0.003  -0.003   0.000 -17.003  -0.005   0.000 -16.735  -0.005
  0.003   0.005  -0.000  -0.005 -17.002  -0.000  -0.005 -16.734
 -0.000  -0.000   0.004   0.000  -0.000   0.004   0.000  -0.000
  0.000   0.000  -0.004  -0.000   0.000  -0.004  -0.000   0.000
 -0.003  -0.001   0.000  -0.005  -0.003   0.000  -0.004  -0.003
 -0.004  -0.001   0.000   0.004  -0.003   0.000   0.004  -0.003
 -0.005  -0.001   0.000   0.001   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.055   0.076   0.000   0.056  -0.077   0.000   0.000   0.002   0.003   0.004
 -0.006   0.202   0.000   0.071  -0.195   0.000  -0.043   0.150   0.000   0.000  -0.008  -0.012  -0.010
  0.000   0.000   3.737   0.000   0.000  -1.643   0.000   0.000  -0.063   0.053   0.000   0.000   0.000
 -0.055   0.071   0.000   2.776  -0.407   0.000  -0.841   0.347   0.000   0.000   0.017  -0.015  -0.039
  0.076  -0.195   0.000  -0.407   2.829   0.000   0.347  -0.883   0.000   0.000   0.035  -0.020  -0.012
  0.000   0.000  -1.643   0.000   0.000   1.563   0.000   0.000   0.050  -0.041   0.000   0.000   0.000
  0.056  -0.043   0.000  -0.841   0.347   0.000   0.914  -0.290   0.000   0.000  -0.007   0.008   0.034
 -0.077   0.150   0.000   0.347  -0.883   0.000  -0.290   0.947   0.000   0.000  -0.027   0.022   0.003
  0.000   0.000  -0.063   0.000   0.000   0.050   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.053   0.000   0.000  -0.041   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000   0.017   0.035   0.000  -0.007  -0.027   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.012   0.000  -0.015  -0.020   0.000   0.008   0.022   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.010   0.000  -0.039  -0.012   0.000   0.034   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196614
  Edisp (eV):   -8.18678

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88985.47580 88005.72818-99585.41014    -0.00000    -0.00000   304.83202
  Hartree 98156.56065 97813.41952-86190.20543     0.00000    -0.00000   205.61203
  E(xc)   -2501.27945 -2504.84035 -2506.23532     0.00000    -0.00000     0.44670
  Local  ************************178050.31795     0.00000    -0.00000  -479.99108
  n-local  -661.09888  -679.91362  -684.67362     0.00000     0.00000    -2.34091
  augment   150.37626   159.60676   162.28974    -0.00000    -0.00000    -1.78863
  Kinetic 10104.26207 10287.64851 10288.19838     0.00000    -0.00000   -24.88685
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.43440    -8.66210    -6.86725     0.00000    -0.00000     0.14234
  -------------------------------------------------------------------------------------
  Total     -12.05894     4.34145    -3.93775     0.00000     0.00000     2.02561
  in kB      -5.24374     1.88785    -1.71230     0.00000     0.00000     0.88082
  external pressure =       -1.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.196E+03 -.295E-11 0.742E+03   -.194E+03 0.183E-11 -.744E+03   -.192E+01 0.000E+00 0.128E+01   -.381E-01 -.369E-12 0.657E-01
   -.139E+03 -.425E-11 -.346E+02   0.140E+03 0.348E-11 0.319E+02   -.125E+01 0.000E+00 0.249E+01   -.143E-01 0.389E-12 0.878E-01
   0.277E+02 -.446E+02 0.119E+03   -.281E+02 0.438E+02 -.123E+03   0.339E+00 0.709E+00 0.411E+01   0.422E-02 0.542E-02 0.612E-01
   0.277E+02 0.446E+02 0.119E+03   -.281E+02 -.438E+02 -.123E+03   0.339E+00 -.709E+00 0.411E+01   0.422E-02 -.542E-02 0.612E-01
   -.116E+03 -.935E-12 0.688E+02   0.115E+03 0.672E-12 -.711E+02   0.112E+01 0.000E+00 0.244E+01   -.806E-02 -.436E-12 0.546E-01
   0.157E+03 0.439E-12 0.118E+04   -.153E+03 -.684E-13 -.118E+04   -.367E+01 0.000E+00 -.208E+01   0.127E-01 0.808E-12 -.407E-01
   -.131E+03 -.114E+03 0.986E+03   0.131E+03 0.113E+03 -.986E+03   0.305E+00 0.102E+01 0.267E+00   0.473E-01 -.200E-01 0.326E-01
   -.131E+03 0.114E+03 0.986E+03   0.131E+03 -.113E+03 -.986E+03   0.305E+00 -.102E+01 0.267E+00   0.473E-01 0.200E-01 0.326E-01
   0.105E+02 -.200E+02 0.957E+02   -.107E+02 0.196E+02 -.975E+02   0.978E-01 0.198E+00 0.178E+01   -.312E-03 0.484E-02 0.174E-01
   0.105E+02 0.200E+02 0.957E+02   -.107E+02 -.196E+02 -.975E+02   0.978E-01 -.198E+00 0.178E+01   -.312E-03 -.484E-02 0.174E-01
   0.125E+02 0.555E+01 -.192E+03   -.130E+02 -.513E+01 0.192E+03   0.471E+00 -.354E+00 -.222E+00   0.302E-02 -.892E-02 0.119E-01
   0.125E+02 -.555E+01 -.192E+03   -.130E+02 0.513E+01 0.192E+03   0.471E+00 0.354E+00 -.222E+00   0.302E-02 0.892E-02 0.119E-01
   -.811E+01 -.140E-11 -.220E+03   0.811E+01 0.451E-12 0.219E+03   0.288E-01 0.000E+00 0.721E+00   -.228E-02 -.124E-12 0.434E-02
   0.988E+01 0.150E-12 -.260E+03   -.958E+01 0.611E-12 0.257E+03   -.166E+00 0.000E+00 0.327E+01   -.382E-02 0.203E-12 0.174E-01
   0.119E+02 -.158E+02 -.148E+03   -.114E+02 0.161E+02 0.148E+03   -.544E+00 -.226E+00 0.461E+00   -.219E-02 -.276E-02 0.961E-02
   0.119E+02 0.158E+02 -.148E+03   -.114E+02 -.161E+02 0.148E+03   -.544E+00 0.226E+00 0.461E+00   -.219E-02 0.276E-02 0.961E-02
   -.706E+01 0.421E+02 -.300E+03   0.106E+02 -.407E+02 0.295E+03   -.341E+01 -.114E+01 0.587E+01   -.484E-02 -.622E-02 0.330E-01
   -.706E+01 -.421E+02 -.300E+03   0.106E+02 0.407E+02 0.295E+03   -.341E+01 0.114E+01 0.587E+01   -.484E-02 0.622E-02 0.330E-01
   -.153E+00 0.293E+02 -.370E+03   -.276E+00 -.267E+02 0.369E+03   0.409E+00 -.251E+01 0.114E+01   -.874E-02 -.195E-01 0.490E-01
   -.153E+00 -.293E+02 -.370E+03   -.276E+00 0.267E+02 0.369E+03   0.409E+00 0.251E+01 0.114E+01   -.874E-02 0.195E-01 0.490E-01
   0.419E+02 0.235E+02 0.737E+03   -.429E+02 -.216E+02 -.740E+03   0.994E+00 -.151E+01 0.384E+01   0.160E-01 -.392E-01 0.423E-01
   0.419E+02 -.235E+02 0.737E+03   -.429E+02 0.216E+02 -.740E+03   0.994E+00 0.151E+01 0.384E+01   0.160E-01 0.392E-01 0.423E-01
   -.349E+02 0.541E+02 0.651E+03   0.360E+02 -.529E+02 -.656E+03   -.109E+01 -.113E+01 0.519E+01   0.107E-01 -.154E-01 -.120E-01
   -.349E+02 -.541E+02 0.651E+03   0.360E+02 0.529E+02 -.656E+03   -.109E+01 0.113E+01 0.519E+01   0.107E-01 0.154E-01 -.120E-01
   0.142E+03 0.503E-12 -.602E+02   -.143E+03 0.104E-11 0.595E+02   0.631E+00 0.000E+00 0.661E+00   0.763E-02 0.119E-12 0.737E-01
   0.527E+02 0.178E-11 -.800E+03   -.532E+02 0.343E-11 0.800E+03   0.598E+00 0.000E+00 -.313E+00   0.174E-01 0.703E-12 0.250E-01
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 -----------------------------------------------------------------------------------------------
   0.853E+01 -.115E-10 -.235E+03   0.192E-12 -.779E-13 0.281E-11   -.857E+01 0.000E+00 0.232E+03   0.541E-01 0.248E-12 0.277E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39123      8.02780      1.61650         0.094606      0.000000     -0.143467
      4.29625      8.02780      5.42532         0.008598      0.000000     -0.002784
      5.42491     13.00541      4.23798        -0.004583     -0.023154     -0.004664
      5.42491      3.05019      4.23798        -0.004583      0.023154     -0.004664
      1.07846      0.00000      4.68470         0.051858      0.000000      0.276154
      2.15933      0.00000     -0.18637        -0.041385      0.000000     -0.091198
      3.02129      5.62337      1.08872        -0.024483     -0.012168      0.035664
      3.02129     10.43223      1.08872        -0.024483      0.012168      0.035664
      9.53567     11.89698      2.79840        -0.076828     -0.089264      0.063293
      9.53567      4.15862      2.79840        -0.076828      0.089264      0.063293
      1.23016     11.87883      8.50330        -0.057461      0.039071     -0.133314
      1.23016      4.17677      8.50330        -0.057461     -0.039071     -0.133314
      7.65102      0.00000      9.15304         0.015402      0.000000      0.035610
      3.18146      8.02780      9.02113         0.096146      0.000000     -0.238036
      5.31347     12.84547      7.95710        -0.004671      0.118591      0.102838
      5.31347      3.21013      7.95710        -0.004671     -0.118591      0.102838
      8.43498     13.37532      7.28083         0.012642      0.277491      0.021014
      8.43498      2.68028      7.28083         0.012642     -0.277491      0.021014
      3.49026     10.82982      7.55596        -0.032857     -0.046926      0.036220
      3.49026      5.22578      7.55596        -0.032857      0.046926      0.036220
      9.40180      5.56620      0.52277        -0.027356      0.439606      0.266561
      9.40180     10.48940      0.52277        -0.027356     -0.439606      0.266561
      4.55083      2.72882      1.10778         0.006548      0.016363      0.413723
      4.55083     13.32678      1.10778         0.006548     -0.016363      0.413723
      1.05765      8.02780      5.39519         0.033453      0.000000      0.022399
      8.18789      8.02780      9.87912         0.105130      0.000000      0.000125
      3.67644     14.36785      7.05254        -0.129290     -0.074459     -0.055176
      3.67644      1.68775      7.05254        -0.129290      0.074459     -0.055176
      6.91681      0.00000      4.69333        -0.115816      0.000000     -0.059923
     -0.15092      0.00000      1.99287        -0.016285      0.000000      0.021174
      5.55215      6.09555      3.60993         0.018244     -0.028315     -0.012759
      5.55215      9.96005      3.60993         0.018244      0.028315     -0.012759
      3.38003     11.63992      8.83190         0.015092     -0.075042     -0.016046
      3.38003      4.41568      8.83190         0.015092      0.075042     -0.016046
      8.90145     12.11195      7.97792        -0.155817     -0.139198      0.057197
      8.90145      3.94365      7.97792        -0.155817      0.139198      0.057197
      6.99091     13.23904      6.94926         0.192600     -0.029876     -0.119727
      6.99091      2.81656      6.94926         0.192600      0.029876     -0.119727
      8.54972     14.47879      8.33369        -0.047366      0.193308      0.319460
      8.54972      1.57681      8.33369        -0.047366     -0.193308      0.319460
      3.93386      9.44325      7.90484         0.014750     -0.125086      0.080502
      3.93386      6.61235      7.90484         0.014750      0.125086      0.080502
      2.13133     10.83489      6.95882        -0.010172      0.056131      0.078096
      2.13133      5.22071      6.95882        -0.010172     -0.056131      0.078096
      9.30040     13.70550      6.17578        -0.110096      0.016272     -0.223542
      9.30040      2.35010      6.17578        -0.110096     -0.016272     -0.223542
      4.52793     11.41330      6.69413         0.029085     -0.004628     -0.089817
      4.52793      4.64230      6.69413         0.029085      0.004628     -0.089817
      1.32585      8.02780      8.36146        -0.091621      0.000000     -0.032550
      8.37494     10.90604      4.35082        -0.105222     -0.084834     -0.025712
      8.37494      5.14956      4.35082        -0.105222      0.084834     -0.025712
      1.44550     13.81069      9.08336        -0.090532      0.069319      0.061220
      1.44550      2.24491      9.08336        -0.090532     -0.069319      0.061220
      6.38557     11.22136      8.97536        -0.026064      0.029127     -0.042853
      6.38557      4.83424      8.97536        -0.026064     -0.029127     -0.042853
      1.58578     11.00330      3.94840         0.011804      0.022758     -0.055438
      1.58578      5.05230      3.94840         0.011804     -0.022758     -0.055438
      2.88109      8.02780      2.41988         0.074283      0.000000     -0.059516
      4.94746      3.95544      0.41367        -0.049773      0.080313     -0.120463
      4.94746     12.10016      0.41367        -0.049773     -0.080313     -0.120463
      0.06475      4.09320      0.76217         0.067041     -0.293108     -0.022938
      0.06475     11.96240      0.76217         0.067041      0.293108     -0.022938
      0.82380      6.13601     -0.35818         0.018022     -0.041649     -0.027148
      0.82380      9.91959     -0.35818         0.018022      0.041649     -0.027148
      8.03390      5.82909      0.07056        -0.060826     -0.028535     -0.165296
      8.03390     10.22651      0.07056        -0.060826      0.028535     -0.165296
      3.85345      1.77350      0.24307        -0.115454     -0.040156     -0.027937
      3.85345     14.28210      0.24307        -0.115454      0.040156     -0.027937
      5.74307      2.08201      1.76228        -0.082984      0.041741      0.037098
      5.74307     13.97359      1.76228        -0.082984     -0.041741      0.037098
      9.54997      6.13123      1.96113         0.004187     -0.079438     -0.021011
      9.54997      9.92437      1.96113         0.004187      0.079438     -0.021011
      3.60706      3.12476      2.28222         0.031904     -0.066462     -0.089859
      3.60706     12.93084      2.28222         0.031904      0.066462     -0.089859
      4.73513      8.02780     10.43611         0.082176      0.000000     -0.064825
      6.21759      0.00000     10.64942         0.115169      0.000000     -0.246448
     -0.55042      0.00000     10.66208         0.316820      0.000000      0.256455
      1.28203      2.52995      3.11841        -0.069345      0.068374     -0.065269
      1.28203     13.52565      3.11841        -0.069345     -0.068374     -0.065269
      5.53454     13.59505      9.82792         0.019805      0.119440      0.118634
      5.53454      2.46055      9.82792         0.019805     -0.119440      0.118634
      0.75359     10.59450      9.99125        -0.202194     -0.230507      0.141513
      0.75359      5.46110      9.99125        -0.202194      0.230507      0.141513
      7.94354      2.76864      2.82914        -0.032612     -0.138728     -0.117620
      7.94354     13.28696      2.82914        -0.032612      0.138728     -0.117620
      5.92816      0.00000      8.12696         0.232687      0.000000      0.155840
      1.19387      8.02780      7.33261         0.054834      0.000000      0.040436
      0.42399      8.02780      8.77526         0.036768      0.000000     -0.034605
      7.41716     10.75939      4.09301         0.091673     -0.063778     -0.010530
      7.41716      5.29621      4.09301         0.091673      0.063778     -0.010530
      8.72768      9.99467      4.28732         0.073713      0.103418      0.060243
      8.72768      6.06093      4.28732         0.073713     -0.103418      0.060243
      2.19234     14.21700      8.56191         0.044238     -0.085872     -0.125603
      2.19234      1.83860      8.56191         0.044238      0.085872     -0.125603
      0.59209     14.25662      8.81049         0.037132      0.042591      0.040831
      0.59209      1.79898      8.81049         0.037132     -0.042591      0.040831
      7.29545     11.17949      8.59764         0.075256      0.033217     -0.012389
      7.29545      4.87611      8.59764         0.075256     -0.033217     -0.012389
      5.99159     10.33365      8.89802         0.089141     -0.024750     -0.062325
      5.99159      5.72195      8.89802         0.089141      0.024750     -0.062325
      1.42530     10.16903      4.43809        -0.029096     -0.110678     -0.017950
      1.42530      5.88657      4.43809        -0.029096      0.110678     -0.017950
      2.00701     11.60467      4.58287         0.012176      0.049816      0.037799
      2.00701      4.45093      4.58287         0.012176     -0.049816      0.037799
      2.17187      8.02780      3.09080        -0.036538      0.000000     -0.056337
      3.74044      8.02780      2.88031         0.052346      0.000000     -0.016737
      4.68248      8.02780     11.41116        -0.055288      0.000000     -0.047076
      5.70903      8.02780     10.21658        -0.096701      0.000000     -0.018168
      5.26722      0.00000      8.85142        -0.162688      0.000000     -0.389425
     -0.82142      0.00000     11.59215        -0.147912      0.000000      0.057869
      6.12244      0.00000     11.61467         0.118956      0.000000     -0.125583
      0.42222      0.00000     10.65907         0.042819      0.000000     -0.163615
      2.19991      2.73823      2.66190         0.091737     -0.073141      0.082695
      2.19991     13.31737      2.66190         0.091737      0.073141      0.082695
      0.90326      1.77510      2.60831        -0.060363     -0.053134     -0.185998
      0.90326     14.28050      2.60831        -0.060363      0.053134     -0.185998
      6.00269     12.90748     10.32908         0.032684     -0.074253      0.128137
      6.00269      3.14812     10.32908         0.032684      0.074253      0.128137
      5.75041     14.49462     10.22991         0.002497      0.169987     -0.013084
      5.75041      1.56098     10.22991         0.002497     -0.169987     -0.013084
      0.03351      9.90573      9.94448         0.095115      0.096939      0.057140
      0.03351      6.14987      9.94448         0.095115     -0.096939      0.057140
      1.32284     10.36086     10.74903        -0.081931      0.038166     -0.085927
      1.32284      5.69474     10.74903        -0.081931     -0.038166     -0.085927
      8.29356      1.85401      2.72005         0.089708      0.082210     -0.021280
      8.29356     14.20159      2.72005         0.089708     -0.082210     -0.021280
      7.12907      2.70986      2.19811         0.133315      0.063346      0.090512
      7.12907     13.34574      2.19811         0.133315     -0.063346      0.090512
      7.15575      0.00000      5.95274         0.098506      0.000000      0.040277
      5.41772      0.00000      7.28772        -0.111786      0.000000      0.166522
 -----------------------------------------------------------------------------------
    total drift:                                0.018236     -0.000000     -0.042593


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.4125691194 eV

  energy  without entropy=     -670.3755366263  energy(sigma->0) =     -670.39405287
 
 d Force = 0.7915080E-01[ 0.606E-01, 0.977E-01]  d Energy = 0.7926672E-01-0.116E-03
 d Force = 0.6486280E+01[ 0.655E+01, 0.642E+01]  d Ewald  = 0.6485899E+01 0.381E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.079267  1 .order   -0.079151   -0.097669   -0.060632
  (g-gl).g = 0.361E+00      g.g   = 0.343E+00  gl.gl    = 0.399E+00
 g(Force)  = 0.343E+00   g(Stress)= 0.000E+00 ortho     =-0.238E-01
 gamma     =   0.90531
 trial     =   0.30380
 opt step  =   0.80114  (harmonic =   0.80114) maximal distance =0.08536833
 next E    =  -670.462083   (d E  =  -0.12878)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8789787E-01  (-0.7299589E+01)
 number of electron     559.9999909 magnetization 
 augmentation part       34.7426240 magnetization 

  free energy =  -0.662138056944E+03  energy without entropy=  -0.662120470415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3961116E+00  (-0.4908263E+00)
 number of electron     559.9999909 magnetization 
 augmentation part       34.3287650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2408
  0.2408

  free energy =  -0.662534168550E+03  energy without entropy=  -0.662476515616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.2085591E+00  (-0.4852702E+00)
 number of electron     559.9999908 magnetization 
 augmentation part       34.7420286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5500
  0.9316  0.1684

  free energy =  -0.662325609440E+03  energy without entropy=  -0.662311807743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.3398953E-01  (-0.4884593E-02)
 number of electron     559.9999908 magnetization 
 augmentation part       34.7140807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9678
  0.1735  0.9872  1.7426

  free energy =  -0.662291619909E+03  energy without entropy=  -0.662269968443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2659630E-02  (-0.2622589E-01)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6230217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8745
  1.9126  0.9788  0.1747  0.4320

  free energy =  -0.662294279538E+03  energy without entropy=  -0.662248474141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1184876E-01  (-0.2449875E-02)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6415624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9185
  2.1460  0.1743  0.8723  0.6999  0.6999

  free energy =  -0.662282430781E+03  energy without entropy=  -0.662240067938E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2962644E-02  (-0.2891776E-02)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6412866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8607
  2.1442  0.8969  0.8969  0.1743  0.5261  0.5261

  free energy =  -0.662279468137E+03  energy without entropy=  -0.662236811112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.6670913E-03  (-0.2148561E-03)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6412866 magnetization 

  free energy =  -0.662278801046E+03  energy without entropy=  -0.662245894599E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.2797       2 -39.0601       3 -38.3701       4 -38.3701       5 -39.4155
       6 -37.6903       7 -37.0595       8 -37.0595       9 -41.6574      10 -41.6574
      11 -44.7090      12 -44.7090      13 -44.5311      14 -45.1638      15 -44.3496
      16 -44.3496      17 -99.6617      18 -99.6617      19-100.1153      20-100.1153
      21 -95.8274      22 -95.8274      23 -95.9559      24 -95.9559      25 -97.0540
      26 -98.1333      27 -97.9674      28 -97.9674      29 -99.2473      30 -96.2664
      31 -95.8429      32 -95.8429      33 -79.6682      34 -79.6682      35 -79.4318
      36 -79.4318      37 -79.4737      38 -79.4737      39 -79.5157      40 -79.5157
      41 -79.9944      42 -79.9944      43 -79.6686      44 -79.6686      45 -78.7335
      46 -78.7335      47 -79.5931      48 -79.5931      49 -79.9386      50 -77.9860
      51 -77.9860      52 -80.2049      53 -80.2049      54 -80.3624      55 -80.3624
      56 -78.4336      57 -78.4336      58 -77.7781      59 -75.3195      60 -75.3195
      61 -75.7355      62 -75.7355      63 -75.4451      64 -75.4451      65 -75.4308
      66 -75.4308      67 -75.6022      68 -75.6022      69 -75.7348      70 -75.7348
      71 -75.6160      72 -75.6160      73 -75.8061      74 -75.8061      75 -81.5085
      76 -79.0210      77 -81.5056      78 -77.4687      79 -77.4687      80 -80.2950
      81 -80.2950      82 -81.1943      83 -81.1943      84 -77.3651      85 -77.3651
      86 -80.5471      87 -42.2005      88 -43.3532      89 -41.1506      90 -41.1506
      91 -41.8807      92 -41.8807      93 -43.3303      94 -43.3303      95 -43.5069
      96 -43.5069      97 -43.6828      98 -43.6828      99 -44.1748     100 -44.1748
     101 -41.9660     102 -41.9660     103 -42.4112     104 -42.4112     105 -41.6509
     106 -41.7905     107 -45.1956     108 -44.5790     109 -44.2842     110 -45.4253
     111 -43.7913     112 -45.3942     113 -39.7317     114 -39.7317     115 -41.2968
     116 -41.2968     117 -44.2818     118 -44.2818     119 -43.1968     120 -43.1968
     121 -44.2837     122 -44.2837     123 -45.0381     124 -45.0381     125 -41.2412
     126 -41.2412     127 -39.9230     128 -39.9230     129 -42.9777     130 -43.9477
 
 
 
 E-fermi :  -1.7606     XC(G=0):  -4.2273     alpha+bet : -3.1975

 Fermi energy:        -1.7605670490

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1189      2.00000
      2     -31.7987      2.00000
      3     -31.0984      2.00000
      4     -31.0984      2.00000
      5     -30.4152      2.00000
      6     -29.9934      2.00000
      7     -29.7931      2.00000
      8     -29.7917      2.00000
      9     -28.6671      2.00000
     10     -28.6603      2.00000
     11     -28.0586      2.00000
     12     -28.0534      2.00000
     13     -26.2412      2.00000
     14     -25.9955      2.00000
     15     -25.7521      2.00000
     16     -25.7470      2.00000
     17     -25.3028      2.00000
     18     -25.0830      2.00000
     19     -25.0728      2.00000
     20     -24.8452      2.00000
     21     -24.8370      2.00000
     22     -24.8117      2.00000
     23     -24.8066      2.00000
     24     -24.6284      2.00000
     25     -24.6043      2.00000
     26     -24.5100      2.00000
     27     -24.4492      2.00000
     28     -24.3960      2.00000
     29     -24.3954      2.00000
     30     -24.2796      2.00000
     31     -24.2530      2.00000
     32     -24.2522      2.00000
     33     -24.1266      2.00000
     34     -24.1246      2.00000
     35     -24.0548      2.00000
     36     -24.0535      2.00000
     37     -23.8066      2.00000
     38     -23.7835      2.00000
     39     -23.7168      2.00000
     40     -23.7017      2.00000
     41     -23.1423      2.00000
     42     -23.1407      2.00000
     43     -22.9863      2.00000
     44     -22.6349      2.00000
     45     -22.6345      2.00000
     46     -22.4837      2.00000
     47     -22.0574      2.00000
     48     -22.0520      2.00000
     49     -21.9163      2.00000
     50     -21.9156      2.00000
     51     -20.3643      2.00000
     52     -20.3626      2.00000
     53     -20.2966      2.00000
     54     -20.2939      2.00000
     55     -20.2264      2.00000
     56     -20.2257      2.00000
     57     -20.0821      2.00000
     58     -20.0802      2.00000
     59     -19.8763      2.00000
     60     -19.8757      2.00000
     61     -19.8075      2.00000
     62     -19.8001      2.00000
     63     -19.3984      2.00000
     64     -17.6849      2.00000
     65     -17.5523      2.00000
     66     -17.5349      2.00000
     67     -16.6048      2.00000
     68     -16.0889      2.00000
     69     -15.7254      2.00000
     70     -15.6494      2.00000
     71     -15.6429      2.00000
     72     -15.5552      2.00000
     73     -15.3821      2.00000
     74     -15.3663      2.00000
     75     -15.0747      2.00000
     76     -15.0631      2.00000
     77     -14.6694      2.00000
     78     -14.6589      2.00000
     79     -14.5909      2.00000
     80     -14.5883      2.00000
     81     -14.5545      2.00000
     82     -14.5492      2.00000
     83     -14.2764      2.00000
     84     -14.1882      2.00000
     85     -14.0272      2.00000
     86     -14.0137      2.00000
     87     -13.9943      2.00000
     88     -13.9329      2.00000
     89     -13.9231      2.00000
     90     -13.8973      2.00000
     91     -13.7767      2.00000
     92     -13.6252      2.00000
     93     -13.6112      2.00000
     94     -13.5528      2.00000
     95     -13.5477      2.00000
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    331       3.5698      0.00000
    332       3.5776      0.00000
    333       3.5923      0.00000
    334       3.6173      0.00000
    335       3.6315      0.00000
    336       3.6796      0.00000
    337       3.7068      0.00000
    338       3.7154      0.00000
    339       3.7780      0.00000
    340       3.8337      0.00000
    341       3.8816      0.00000
    342       3.8851      0.00000
    343       3.9224      0.00000
    344       3.9366      0.00000
    345       3.9454      0.00000
    346       3.9857      0.00000
    347       3.9964      0.00000
    348       4.0396      0.00000
    349       4.0859      0.00000
    350       4.0937      0.00000
    351       4.1200      0.00000
    352       4.1970      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.650  -0.281   0.000  -0.003   0.004   0.000  -0.003   0.003
 -0.281  -1.874   0.000  -0.003   0.005   0.000  -0.003   0.005
  0.000   0.000 -17.248   0.000  -0.000 -16.984   0.000  -0.000
 -0.003  -0.003   0.000 -17.262  -0.005   0.000 -16.997  -0.005
  0.004   0.005  -0.000  -0.005 -17.261  -0.000  -0.005 -16.997
  0.000   0.000 -16.984   0.000  -0.000 -16.717   0.000  -0.000
 -0.003  -0.003   0.000 -16.997  -0.005   0.000 -16.730  -0.005
  0.003   0.005  -0.000  -0.005 -16.997  -0.000  -0.005 -16.729
 -0.000  -0.000   0.004  -0.000   0.000   0.004  -0.000   0.000
  0.000   0.000  -0.004   0.000  -0.000  -0.004   0.000  -0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.004  -0.001  -0.000   0.004  -0.003  -0.000   0.004  -0.003
 -0.005  -0.001  -0.000   0.001   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.054   0.077   0.000   0.055  -0.078   0.000   0.000   0.002   0.003   0.004
 -0.006   0.202   0.000   0.069  -0.198   0.000  -0.041   0.152   0.000   0.000  -0.008  -0.012  -0.010
  0.000   0.000   3.739   0.000   0.000  -1.645   0.000   0.000  -0.064   0.053   0.000   0.000   0.000
 -0.054   0.069   0.000   2.781  -0.411   0.000  -0.846   0.351   0.000   0.000   0.016  -0.016  -0.039
  0.077  -0.198   0.000  -0.411   2.836   0.000   0.351  -0.891   0.000   0.000   0.036  -0.020  -0.012
  0.000   0.000  -1.645   0.000   0.000   1.566   0.000   0.000   0.050  -0.041   0.000   0.000   0.000
  0.055  -0.041   0.000  -0.846   0.351   0.000   0.919  -0.293   0.000   0.000  -0.007   0.008   0.034
 -0.078   0.152   0.000   0.351  -0.891   0.000  -0.293   0.954   0.000   0.000  -0.027   0.022   0.003
  0.000   0.000  -0.064   0.000   0.000   0.050   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.053   0.000   0.000  -0.041   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000   0.016   0.036   0.000  -0.007  -0.027   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.012   0.000  -0.016  -0.020   0.000   0.008   0.022   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.010   0.000  -0.039  -0.012   0.000   0.034   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196592
  Edisp (eV):   -8.18221

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88945.83486 87981.37582-99532.33378     0.00000    -0.00000   308.91736
  Hartree 98126.36114 97799.91364-86145.62111     0.00000    -0.00000   199.58740
  E(xc)   -2501.67243 -2505.27544 -2506.65747     0.00000     0.00000     0.46177
  Local  ************************177953.38641     0.00000    -0.00000  -475.40791
  n-local  -661.74404  -681.08174  -685.46700    -0.00000    -0.00000    -1.95155
  augment   150.77222   159.89092   162.51728    -0.00000    -0.00000    -1.75710
  Kinetic 10107.41943 10291.72039 10290.57256    -0.00001    -0.00000   -27.27037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.45992    -8.61865    -6.88451     0.00000    -0.00000     0.13937
  -------------------------------------------------------------------------------------
  Total      -8.88067     6.58973    -1.83970     0.00000     0.00000     2.71896
  in kB      -3.86169     2.86550    -0.79998     0.00000     0.00000     1.18232
  external pressure =       -0.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.199E+03 0.612E-11 0.745E+03   -.196E+03 -.448E-14 -.747E+03   -.194E+01 0.000E+00 0.125E+01   -.169E+00 0.951E-12 0.363E+00
   -.138E+03 -.309E-11 -.357E+02   0.139E+03 -.118E-12 0.326E+02   -.132E+01 0.000E+00 0.252E+01   -.514E-01 0.178E-11 0.492E+00
   0.270E+02 -.426E+02 0.120E+03   -.275E+02 0.419E+02 -.124E+03   0.356E+00 0.716E+00 0.409E+01   0.194E-02 -.127E-02 0.385E+00
   0.270E+02 0.426E+02 0.120E+03   -.275E+02 -.419E+02 -.124E+03   0.356E+00 -.716E+00 0.409E+01   0.194E-02 0.127E-02 0.385E+00
   -.116E+03 0.266E-11 0.708E+02   0.115E+03 0.808E-13 -.734E+02   0.111E+01 0.000E+00 0.256E+01   -.166E-01 -.164E-11 0.305E+00
   0.155E+03 0.205E-12 0.119E+04   -.152E+03 0.178E-13 -.119E+04   -.361E+01 0.000E+00 -.222E+01   -.348E-01 -.109E-11 -.108E+00
   -.133E+03 -.113E+03 0.985E+03   0.133E+03 0.112E+03 -.986E+03   0.279E+00 0.106E+01 0.319E+00   0.168E+00 -.254E-01 0.234E+00
   -.133E+03 0.113E+03 0.985E+03   0.133E+03 -.112E+03 -.986E+03   0.279E+00 -.106E+01 0.319E+00   0.168E+00 0.254E-01 0.234E+00
   0.109E+02 -.202E+02 0.953E+02   -.111E+02 0.199E+02 -.972E+02   0.600E-01 0.211E+00 0.185E+01   0.245E-02 0.203E-01 0.977E-01
   0.109E+02 0.202E+02 0.953E+02   -.111E+02 -.199E+02 -.972E+02   0.600E-01 -.211E+00 0.185E+01   0.245E-02 -.203E-01 0.977E-01
   0.127E+02 0.659E+01 -.192E+03   -.133E+02 -.608E+01 0.192E+03   0.450E+00 -.423E+00 -.219E+00   0.150E-01 -.534E-01 0.694E-01
   0.127E+02 -.659E+01 -.192E+03   -.133E+02 0.608E+01 0.192E+03   0.450E+00 0.423E+00 -.219E+00   0.150E-01 0.534E-01 0.694E-01
   -.855E+01 -.755E-12 -.221E+03   0.852E+01 -.278E-14 0.220E+03   0.108E+00 0.000E+00 0.811E+00   -.590E-02 -.181E-12 0.268E-01
   0.976E+01 -.124E-13 -.259E+03   -.938E+01 -.546E-13 0.256E+03   -.180E+00 0.000E+00 0.341E+01   -.174E-01 0.135E-12 0.102E+00
   0.118E+02 -.162E+02 -.148E+03   -.114E+02 0.164E+02 0.148E+03   -.316E+00 -.259E+00 0.452E+00   -.956E-02 -.240E-01 0.578E-01
   0.118E+02 0.162E+02 -.148E+03   -.114E+02 -.164E+02 0.148E+03   -.316E+00 0.259E+00 0.452E+00   -.956E-02 0.240E-01 0.578E-01
   -.108E+02 0.424E+02 -.303E+03   0.141E+02 -.411E+02 0.297E+03   -.293E+01 -.126E+01 0.594E+01   -.122E-01 -.458E-01 0.195E+00
   -.108E+02 -.424E+02 -.303E+03   0.141E+02 0.411E+02 0.297E+03   -.293E+01 0.126E+01 0.594E+01   -.122E-01 0.458E-01 0.195E+00
   -.944E+00 0.316E+02 -.372E+03   0.540E+00 -.288E+02 0.371E+03   0.531E+00 -.267E+01 0.123E+01   -.401E-01 -.134E+00 0.303E+00
   -.944E+00 -.316E+02 -.372E+03   0.540E+00 0.288E+02 0.371E+03   0.531E+00 0.267E+01 0.123E+01   -.401E-01 0.134E+00 0.303E+00
   0.418E+02 0.243E+02 0.737E+03   -.429E+02 -.222E+02 -.741E+03   0.111E+01 -.144E+01 0.375E+01   0.396E-01 -.139E+00 0.227E+00
   0.418E+02 -.243E+02 0.737E+03   -.429E+02 0.222E+02 -.741E+03   0.111E+01 0.144E+01 0.375E+01   0.396E-01 0.139E+00 0.227E+00
   -.361E+02 0.539E+02 0.650E+03   0.372E+02 -.527E+02 -.655E+03   -.100E+01 -.677E+00 0.513E+01   -.951E-02 -.780E-01 0.109E+00
   -.361E+02 -.539E+02 0.650E+03   0.372E+02 0.527E+02 -.655E+03   -.100E+01 0.677E+00 0.513E+01   -.951E-02 0.780E-01 0.109E+00
   0.142E+03 -.772E-12 -.609E+02   -.142E+03 -.148E-12 0.599E+02   0.632E+00 0.000E+00 0.710E+00   0.386E-01 0.986E-12 0.410E+00
   0.529E+02 -.207E-11 -.799E+03   -.534E+02 -.182E-12 0.799E+03   0.594E+00 0.000E+00 -.299E+00   0.830E-01 0.188E-12 0.147E+00
   0.664E+02 -.102E+03 -.274E+03   -.668E+02 0.103E+03 0.273E+03   0.386E+00 -.763E+00 0.108E+01   -.168E-01 -.564E-01 0.222E+00
   0.664E+02 0.102E+03 -.274E+03   -.668E+02 -.103E+03 0.273E+03   0.386E+00 0.763E+00 0.108E+01   -.168E-01 0.564E-01 0.222E+00
   0.630E+02 -.130E-11 0.191E+03   -.638E+02 0.693E-13 -.197E+03   0.661E+00 0.000E+00 0.527E+01   -.380E-01 -.142E-11 0.255E+00
   0.683E+02 0.259E-11 0.689E+03   -.691E+02 0.329E-13 -.690E+03   0.798E+00 0.000E+00 0.108E+01   -.384E-02 -.876E-12 0.108E+00
   -.347E+02 -.661E+02 0.268E+03   0.343E+02 0.661E+02 -.269E+03   0.449E+00 -.500E-01 0.657E+00   -.274E-01 0.297E-01 0.321E+00
   -.347E+02 0.661E+02 0.268E+03   0.343E+02 -.661E+02 -.269E+03   0.449E+00 0.500E-01 0.657E+00   -.274E-01 -.297E-01 0.321E+00
   0.171E+02 -.109E+03 -.864E+03   -.165E+02 0.130E+03 0.902E+03   -.566E+00 -.213E+02 -.383E+02   -.493E-01 -.211E+00 0.207E+00
   0.171E+02 0.109E+03 -.864E+03   -.165E+02 -.130E+03 0.902E+03   -.566E+00 0.213E+02 -.383E+02   -.493E-01 0.211E+00 0.207E+00
   -.585E+02 0.290E+03 -.537E+03   0.639E+02 -.325E+03 0.553E+03   -.560E+01 0.347E+02 -.153E+02   0.163E-01 -.948E-01 0.197E+00
   -.585E+02 -.290E+03 -.537E+03   0.639E+02 0.325E+03 0.553E+03   -.560E+01 -.347E+02 -.153E+02   0.163E-01 0.948E-01 0.197E+00
   0.209E+03 0.457E+02 -.169E+03   -.247E+03 -.481E+02 0.151E+03   0.377E+02 0.228E+01 0.170E+02   0.663E-02 -.145E-01 0.203E+00
   0.209E+03 -.457E+02 -.169E+03   -.247E+03 0.481E+02 0.151E+03   0.377E+02 -.228E+01 0.170E+02   0.663E-02 0.145E-01 0.203E+00
   -.478E+02 -.143E+03 -.651E+03   0.528E+02 0.166E+03 0.675E+03   -.495E+01 -.229E+02 -.238E+02   -.124E-01 -.393E-01 0.128E+00
   -.478E+02 0.143E+03 -.651E+03   0.528E+02 -.166E+03 0.675E+03   -.495E+01 0.229E+02 -.238E+02   -.124E-01 0.393E-01 0.128E+00
   -.134E+03 0.222E+03 -.506E+03   0.153E+03 -.256E+03 0.509E+03   -.182E+02 0.343E+02 -.376E+01   -.108E+00 -.124E+00 0.403E+00
   -.134E+03 -.222E+03 -.506E+03   0.153E+03 0.256E+03 0.509E+03   -.182E+02 -.343E+02 -.376E+01   -.108E+00 0.124E+00 0.403E+00
   0.254E+03 0.206E+02 -.156E+03   -.294E+03 -.251E+02 0.129E+03   0.401E+02 0.470E+01 0.265E+02   0.316E-01 -.107E+00 0.320E+00
   0.254E+03 -.206E+02 -.156E+03   -.294E+03 0.251E+02 0.129E+03   0.401E+02 -.470E+01 0.265E+02   0.316E-01 0.107E+00 0.320E+00
   -.184E+03 -.550E+02 0.690E+02   0.215E+03 0.653E+02 -.111E+03   -.311E+02 -.103E+02 0.413E+02   -.162E-01 -.288E-01 0.234E+00
   -.184E+03 0.550E+02 0.690E+02   0.215E+03 -.653E+02 -.111E+03   -.311E+02 0.103E+02 0.413E+02   -.162E-01 0.288E-01 0.234E+00
   -.182E+03 -.463E+02 -.492E+02   0.214E+03 0.601E+02 0.146E+02   -.315E+02 -.137E+02 0.343E+02   -.519E-01 -.648E-01 0.278E+00
   -.182E+03 0.463E+02 -.492E+02   0.214E+03 -.601E+02 0.146E+02   -.315E+02 0.137E+02 0.343E+02   -.519E-01 0.648E-01 0.278E+00
   0.814E+02 -.772E-12 -.551E+03   -.583E+02 -.196E-12 0.559E+03   -.235E+02 0.000E+00 -.869E+01   0.193E+00 0.511E-12 0.510E+00
   0.285E+02 0.464E+02 0.339E+00   -.137E+02 -.110E+02 0.143E+02   -.148E+02 -.355E+02 -.150E+02   -.326E-02 -.148E-01 0.321E+00
   0.285E+02 -.464E+02 0.339E+00   -.137E+02 0.110E+02 0.143E+02   -.148E+02 0.355E+02 -.150E+02   -.326E-02 0.148E-01 0.321E+00
   -.810E+02 -.296E+02 -.744E+03   0.858E+02 0.985E+01 0.774E+03   -.473E+01 0.200E+02 -.294E+02   0.205E-01 -.108E+00 0.116E+00
   -.810E+02 0.296E+02 -.744E+03   0.858E+02 -.985E+01 0.774E+03   -.473E+01 -.200E+02 -.294E+02   0.205E-01 0.108E+00 0.116E+00
   -.458E+02 0.110E+03 -.699E+03   0.320E+02 -.795E+02 0.719E+03   0.137E+02 -.303E+02 -.198E+02   -.172E-01 -.100E+00 0.143E+00
   -.458E+02 -.110E+03 -.699E+03   0.320E+02 0.795E+02 0.719E+03   0.137E+02 0.303E+02 -.198E+02   -.172E-01 0.100E+00 0.143E+00
   -.228E+02 0.204E+02 0.153E+03   0.170E+02 -.160E+02 -.194E+03   0.571E+01 -.465E+01 0.410E+02   0.330E-01 -.189E-01 0.307E+00
   -.228E+02 -.204E+02 0.153E+03   0.170E+02 0.160E+02 -.194E+03   0.571E+01 0.465E+01 0.410E+02   0.330E-01 0.189E-01 0.307E+00
   -.507E+02 0.116E-11 0.461E+03   0.440E+02 0.489E-14 -.506E+03   0.678E+01 0.000E+00 0.438E+02   0.632E-01 0.933E-12 0.258E+00
   -.140E+03 -.209E+03 0.897E+03   0.156E+03 0.248E+03 -.921E+03   -.160E+02 -.390E+02 0.245E+02   -.106E-01 -.213E-01 0.930E-03
   -.140E+03 0.209E+03 0.897E+03   0.156E+03 -.248E+03 -.921E+03   -.160E+02 0.390E+02 0.245E+02   -.106E-01 0.213E-01 0.930E-03
   -.199E+01 0.329E+03 0.721E+03   0.914E+01 -.372E+03 -.724E+03   -.707E+01 0.423E+02 0.299E+01   0.204E-01 -.191E+00 0.974E-01
   -.199E+01 -.329E+03 0.721E+03   0.914E+01 0.372E+03 -.724E+03   -.707E+01 -.423E+02 0.299E+01   0.204E-01 0.191E+00 0.974E-01
   -.179E+03 -.108E+03 0.999E+03   0.211E+03 0.128E+03 -.103E+04   -.322E+02 -.202E+02 0.314E+02   0.143E+00 -.493E-01 -.556E-01
   -.179E+03 0.108E+03 0.999E+03   0.211E+03 -.128E+03 -.103E+04   -.322E+02 0.202E+02 0.314E+02   0.143E+00 0.493E-01 -.556E-01
   0.320E+03 -.116E+02 0.875E+03   -.366E+03 0.186E+02 -.892E+03   0.462E+02 -.688E+01 0.174E+02   -.127E+00 -.580E-01 -.470E-02
   0.320E+03 0.116E+02 0.875E+03   -.366E+03 -.186E+02 -.892E+03   0.462E+02 0.688E+01 0.174E+02   -.127E+00 0.580E-01 -.470E-02
   0.686E+02 0.172E+03 0.892E+03   -.891E+02 -.202E+03 -.920E+03   0.205E+02 0.298E+02 0.287E+02   -.279E-01 -.873E-01 -.250E-01
   0.686E+02 -.172E+03 0.892E+03   -.891E+02 0.202E+03 -.920E+03   0.205E+02 -.298E+02 0.287E+02   -.279E-01 0.873E-01 -.250E-01
   -.202E+03 0.212E+03 0.502E+03   0.232E+03 -.235E+03 -.487E+03   -.307E+02 0.234E+02 -.144E+02   0.331E-01 -.729E-01 0.141E+00
   -.202E+03 -.212E+03 0.502E+03   0.232E+03 0.235E+03 -.487E+03   -.307E+02 -.234E+02 -.144E+02   0.331E-01 0.729E-01 0.141E+00
   0.887E+01 -.139E+03 0.256E+03   -.459E+01 0.159E+03 -.224E+03   -.430E+01 -.201E+02 -.325E+02   0.267E-01 0.760E-02 0.343E+00
   0.887E+01 0.139E+03 0.256E+03   -.459E+01 -.159E+03 -.224E+03   -.430E+01 0.201E+02 -.325E+02   0.267E-01 -.760E-02 0.343E+00
   0.103E+03 -.190E+01 0.270E+03   -.119E+03 0.138E+02 -.244E+03   0.165E+02 -.120E+02 -.264E+02   -.924E-02 -.162E-01 0.230E+00
   0.103E+03 0.190E+01 0.270E+03   -.119E+03 -.138E+02 -.244E+03   0.165E+02 0.120E+02 -.264E+02   -.924E-02 0.162E-01 0.230E+00
   -.636E+01 0.637E-12 -.791E+03   -.181E+02 -.109E-12 0.767E+03   0.248E+02 0.000E+00 0.234E+02   -.370E+00 0.316E-13 0.139E+00
   0.534E+02 -.510E-12 -.855E+03   -.552E+02 0.103E-12 0.826E+03   0.190E+01 0.000E+00 0.284E+02   -.299E-02 -.466E-12 0.378E-01
   -.691E+02 -.234E-12 -.827E+03   0.455E+02 -.192E-12 0.795E+03   0.232E+02 0.000E+00 0.312E+02   0.264E-01 -.423E-12 0.627E-01
   0.783E+01 0.648E+02 0.242E+03   -.137E+02 -.486E+02 -.213E+03   0.602E+01 -.159E+02 -.294E+02   -.376E-02 -.438E-01 0.215E+00
   0.783E+01 -.648E+02 0.242E+03   -.137E+02 0.486E+02 -.213E+03   0.602E+01 0.159E+02 -.294E+02   -.376E-02 0.438E-01 0.215E+00
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   0.780E+02 -.118E-12 -.118E+03   -.849E+02 -.389E-13 0.121E+03   0.691E+01 0.000E+00 -.309E+01   0.445E-01 0.512E-13 0.553E-01
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   0.653E+02 -.223E+02 0.307E+02   -.723E+02 0.235E+02 -.326E+02   0.702E+01 -.104E+01 0.189E+01   -.438E-02 0.287E-03 0.506E-01
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   -.158E+02 -.878E+02 0.214E+01   0.190E+02 0.953E+02 -.257E+01   -.316E+01 -.754E+01 0.455E+00   0.128E-02 0.298E-02 0.573E-01
   -.551E+02 -.442E+02 -.659E+02   0.607E+02 0.470E+02 0.621E+02   -.565E+01 -.288E+01 0.374E+01   0.409E-02 -.122E-01 0.215E-01
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   -.758E+02 0.145E-12 0.304E+02   0.831E+02 -.433E-14 -.269E+02   -.738E+01 0.000E+00 -.356E+01   0.277E-02 0.156E-12 0.435E-01
   0.340E+01 0.212E-12 -.215E+03   -.387E+01 -.166E-13 0.223E+03   0.505E+00 0.000E+00 -.829E+01   -.469E-01 0.148E-13 -.444E-01
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   -.301E+02 -.897E+01 0.764E+02   0.348E+02 0.796E+01 -.786E+02   -.477E+01 0.114E+01 0.228E+01   0.440E-02 0.479E-02 0.325E-01
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   -.360E+02 0.622E+02 -.188E+03   0.401E+02 -.685E+02 0.193E+03   -.411E+01 0.618E+01 -.414E+01   -.515E-02 -.157E-01 0.747E-02
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   0.529E+01 -.367E+02 -.163E+03   -.400E+01 0.430E+02 0.166E+03   -.128E+01 -.623E+01 -.277E+01   -.369E-02 -.838E-02 0.477E-02
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   -.452E+02 -.194E+02 -.205E+03   0.500E+02 0.211E+02 0.211E+03   -.499E+01 -.170E+01 -.647E+01   0.171E-01 0.516E-01 -.109E-01
   -.222E+02 0.794E+02 0.773E+02   0.253E+02 -.872E+02 -.783E+02   -.287E+01 0.755E+01 0.902E+00   -.263E-02 -.798E-02 0.292E-01
   -.222E+02 -.794E+02 0.773E+02   0.253E+02 0.872E+02 -.783E+02   -.287E+01 -.755E+01 0.902E+00   -.263E-02 0.798E-02 0.292E-01
   0.246E+02 0.341E+01 0.122E+03   -.292E+02 -.361E+01 -.126E+03   0.487E+01 0.246E+00 0.387E+01   -.236E-03 -.118E-01 0.283E-01
   0.246E+02 -.341E+01 0.122E+03   -.292E+02 0.361E+01 -.126E+03   0.487E+01 -.246E+00 0.387E+01   -.236E-03 0.118E-01 0.283E-01
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   0.481E+02 0.177E-12 0.211E+02   -.524E+02 0.229E-13 -.282E+02   0.418E+01 0.000E+00 0.711E+01   -.497E-03 -.174E-12 0.296E-01
 -----------------------------------------------------------------------------------------------
   0.483E+01 0.380E-10 -.249E+03   0.362E-12 -.161E-12 0.351E-11   -.486E+01 0.000E+00 0.232E+03   0.539E-01 -.181E-12 0.174E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39205      8.02780      1.60489         0.095187      0.000000     -0.149158
      4.29755      8.02780      5.42236         0.006333      0.000000      0.004427
      5.43709     12.99844      4.25048        -0.008377     -0.034297     -0.049334
      5.43709      3.05716      4.25048        -0.008377      0.034297     -0.049334
      1.05567      0.00000      4.66441         0.074006      0.000000      0.319009
      2.14431      0.00000     -0.20602        -0.038253      0.000000     -0.084050
      3.02608      5.62471      1.08485        -0.026466     -0.014435      0.034391
      3.02608     10.43089      1.08485        -0.026466      0.014435      0.034391
      9.54021     11.89075      2.79237        -0.088546     -0.040855      0.113214
      9.54021      4.16485      2.79237        -0.088546      0.040855      0.113214
      1.22286     11.87541      8.50100        -0.100654      0.020718     -0.128499
      1.22286      4.18019      8.50100        -0.100654     -0.020718     -0.128499
      7.65246      0.00000      9.15984         0.043305      0.000000      0.141014
      3.18336      8.02780      9.00628         0.138851      0.000000     -0.253417
      5.29593     12.86741      7.96009         0.128858      0.056157      0.094159
      5.29593      3.18819      7.96009         0.128858     -0.056157      0.094159
      8.43052     13.38718      7.28591         0.260906      0.119584     -0.142501
      8.43052      2.66842      7.28591         0.260906     -0.119584     -0.142501
      3.49000     10.83236      7.55621         0.084833     -0.121824      0.057115
      3.49000      5.22324      7.55621         0.084833      0.121824      0.057115
      9.40790      5.56986      0.52328         0.027607      0.555181      0.150400
      9.40790     10.48574      0.52328         0.027607     -0.555181      0.150400
      4.54023      2.72216      1.11601         0.074991      0.442175      0.332756
      4.54023     13.33344      1.11601         0.074991     -0.442175      0.332756
      1.05779      8.02780      5.39034         0.032976      0.000000      0.051337
      8.18254      8.02780      9.87291         0.109970      0.000000     -0.002086
      3.65185     14.35657      7.04634        -0.106127      0.015078     -0.037714
      3.65185      1.69903      7.04634        -0.106127     -0.015078     -0.037714
      6.89504      0.00000      4.69858        -0.151315      0.000000     -0.236375
     -0.14279      0.00000      1.98548        -0.059331      0.000000     -0.028800
      5.55923      6.10749      3.60974         0.013420     -0.053129     -0.014254
      5.55923      9.94811      3.60974         0.013420      0.053129     -0.014254
      3.37822     11.63555      8.83451        -0.006488     -0.042983      0.047508
      3.37822      4.42005      8.83451        -0.006488      0.042983      0.047508
      8.89042     12.11385      7.97439        -0.114077     -0.064614      0.082274
      8.89042      3.94175      7.97439        -0.114077      0.064614      0.082274
      6.99435     13.25799      6.94790        -0.221819     -0.074578     -0.096233
      6.99435      2.79761      6.94790        -0.221819      0.074578     -0.096233
      8.54690     14.48405      8.33885        -0.003885      0.262838      0.425264
      8.54690      1.57155      8.33885        -0.003885     -0.262838      0.425264
      3.93911      9.44415      7.89828        -0.009270     -0.063581      0.072656
      3.93911      6.61145      7.89828        -0.009270      0.063581      0.072656
      2.13488     10.83711      6.95777        -0.159181      0.037799      0.047787
      2.13488      5.21849      6.95777        -0.159181     -0.037799      0.047787
      9.29735     13.71315      6.17964        -0.085415      0.048060     -0.162215
      9.29735      2.34245      6.17964        -0.085415     -0.048060     -0.162215
      4.52357     11.42323      6.69692         0.111511      0.012611     -0.112902
      4.52357      4.63237      6.69692         0.111511     -0.012611     -0.112902
      1.32924      8.02780      8.35857        -0.236005      0.000000     -0.202370
      8.37533     10.90175      4.35500        -0.034065     -0.076602     -0.045069
      8.37533      5.15385      4.35500        -0.034065      0.076602     -0.045069
      1.44327     13.80447      9.08630         0.094076      0.107876     -0.004481
      1.44327      2.25113      9.08630         0.094076     -0.107876     -0.004481
      6.39588     11.23866      8.96887        -0.147012     -0.077238     -0.050699
      6.39588      4.81694      8.96887        -0.147012      0.077238     -0.050699
      1.58526     11.00144      3.94188        -0.061503     -0.221872      0.003620
      1.58526      5.05416      3.94188        -0.061503      0.221872      0.003620
      2.88120      8.02780      2.41160         0.119110      0.000000     -0.006910
      4.93398      3.95359      0.41388        -0.133818     -0.219715      0.034650
      4.93398     12.10201      0.41388        -0.133818      0.219715      0.034650
      0.06825      4.10556      0.76364         0.130593     -0.652083      0.014769
      0.06825     11.95004      0.76364         0.130593      0.652083      0.014769
      0.83149      6.13591     -0.35104         0.174432      0.044742     -0.159130
      0.83149      9.91969     -0.35104         0.174432     -0.044742     -0.159130
      8.04918      5.83200      0.06591        -0.383647      0.020249     -0.286145
      8.04918     10.22360      0.06591        -0.383647     -0.020249     -0.286145
      3.83055      1.77043      0.25998        -0.108660     -0.083072     -0.019147
      3.83055     14.28517      0.25998        -0.108660      0.083072     -0.019147
      5.73775      2.08161      1.76428        -0.064052      0.006578      0.047395
      5.73775     13.97399      1.76428        -0.064052     -0.006578      0.047395
      9.54661      6.13633      1.95171         0.054813      0.033300      0.309207
      9.54661      9.91927      1.95171         0.054813     -0.033300      0.309207
      3.60610      3.12839      2.29998         0.031477     -0.114056     -0.131984
      3.60610     12.92721      2.29998         0.031477      0.114056     -0.131984
      4.72644      8.02780     10.43267        -0.026483      0.000000     -0.065147
      6.23477      0.00000     10.66231         0.107598      0.000000     -0.563076
     -0.53132      0.00000     10.69126        -0.302785      0.000000     -0.051488
      1.27686      2.52186      3.12263         0.154463      0.241743     -0.102031
      1.27686     13.53374      3.12263         0.154463     -0.241743     -0.102031
      5.53106     13.60980      9.83620        -0.027390      0.180590      0.067148
      5.53106      2.44580      9.83620        -0.027390     -0.180590      0.067148
      0.74336     10.59164      9.99705        -0.043238      0.011788      0.025110
      0.74336      5.46396      9.99705        -0.043238     -0.011788      0.025110
      7.94907      2.76842      2.82707        -0.303755      0.148959     -0.208199
      7.94907     13.28718      2.82707        -0.303755     -0.148959     -0.208199
      5.92500      0.00000      8.12833         0.209555      0.000000      0.199071
      1.19639      8.02780      7.32195         0.093792      0.000000      0.200892
      0.42156      8.02780      8.76451         0.114040      0.000000     -0.030465
      7.42157     10.74572      4.09117         0.056474     -0.075018     -0.016255
      7.42157      5.30988      4.09117         0.056474      0.075018     -0.016255
      8.73948      9.99430      4.29707         0.048371      0.108824      0.061830
      8.73948      6.06130      4.29707         0.048371     -0.108824      0.061830
      2.19689     14.20459      8.55992        -0.088562     -0.141791     -0.042696
      2.19689      1.85101      8.55992        -0.088562      0.141791     -0.042696
      0.59739     14.25952      8.81391        -0.009059      0.052741      0.030807
      0.59739      1.79608      8.81391        -0.009059     -0.052741      0.030807
      7.29994     11.20639      8.57635         0.121272      0.044666     -0.012205
      7.29994      4.84921      8.57635         0.121272     -0.044666     -0.012205
      6.00707     10.34665      8.88334         0.125258      0.094197     -0.045587
      6.00707      5.70895      8.88334         0.125258     -0.094197     -0.045587
      1.42622     10.16246      4.43430         0.010233      0.086297     -0.127815
      1.42622      5.89314      4.43430         0.010233     -0.086297     -0.127815
      2.00186     11.60450      4.57548         0.051962      0.099160      0.090113
      2.00186      4.45110      4.57548         0.051962     -0.099160      0.090113
      2.16875      8.02780      3.07968        -0.013340      0.000000     -0.073876
      3.74025      8.02780      2.87596        -0.012268      0.000000     -0.046427
      4.68032      8.02780     11.40776        -0.030445      0.000000     -0.065191
      5.69534      8.02780     10.20405        -0.023825      0.000000     -0.012317
      5.25272      0.00000      8.84076        -0.156738      0.000000     -0.369666
     -0.80842      0.00000     11.61624        -0.129947      0.000000      0.196631
      6.17544      0.00000     11.62434         0.078249      0.000000      0.181869
      0.43046      0.00000     10.68006         0.571165      0.000000     -0.110113
      2.20713      2.73415      2.67015        -0.047030     -0.097724      0.154031
      2.20713     13.32145      2.67015        -0.047030      0.097724      0.154031
      0.90242      1.77593      2.60138        -0.101900     -0.131615     -0.237038
      0.90242     14.27967      2.60138        -0.101900      0.131615     -0.237038
      6.01193     12.92305     10.32430         0.060207     -0.113921      0.157878
      6.01193      3.13255     10.32430         0.060207      0.113921      0.157878
      5.74140     14.51024     10.24478         0.029385      0.113118     -0.034478
      5.74140      1.54536     10.24478         0.029385     -0.113118     -0.034478
      0.02604      9.90818      9.95585        -0.052415     -0.075434      0.067266
      0.02604      6.14742      9.95585        -0.052415      0.075434      0.067266
      1.31868     10.37404     10.75211        -0.080144     -0.000304     -0.022445
      1.31868      5.68156     10.75211        -0.080144      0.000304     -0.022445
      8.29462      1.85956      2.71731         0.196582     -0.189073     -0.053890
      8.29462     14.19604      2.71731         0.196582      0.189073     -0.053890
      7.12965      2.71364      2.19323         0.254862      0.054283      0.204239
      7.12965     13.34196      2.19323         0.254862     -0.054283      0.204239
      7.18577      0.00000      5.94124         0.139711      0.000000      0.208496
      5.42512      0.00000      7.28470        -0.113177      0.000000      0.082900
 -----------------------------------------------------------------------------------
    total drift:                                0.026068      0.000000      0.018962


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.4610103010 eV

  energy  without entropy=     -670.4281038544  energy(sigma->0) =     -670.44455708
 
 d Force = 0.5027939E-01[ 0.130E-02, 0.993E-01]  d Energy = 0.4844118E-01 0.184E-02
 d Force = 0.1091836E+02[ 0.111E+02, 0.107E+02]  d Ewald  = 0.1091699E+02 0.137E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1505071E-01  (-0.3645700E+01)
 number of electron     559.9999937 magnetization 
 augmentation part       34.6911179 magnetization 

  free energy =  -0.662294518846E+03  energy without entropy=  -0.662267507263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1399676E+00  (-0.1609446E+00)
 number of electron     559.9999936 magnetization 
 augmentation part       34.5151976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4551
  0.4551

  free energy =  -0.662434486471E+03  energy without entropy=  -0.662391909037E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1352401E-01  (-0.1419234E+00)
 number of electron     559.9999936 magnetization 
 augmentation part       34.7465395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5622
  0.8923  0.2321

  free energy =  -0.662420962465E+03  energy without entropy=  -0.662413435587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.3876045E-01  (-0.2764788E-02)
 number of electron     559.9999936 magnetization 
 augmentation part       34.6865323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5854
  0.2730  0.7416  0.7416

  free energy =  -0.662382202012E+03  energy without entropy=  -0.662356288652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5684335E-02  (-0.1475773E-01)
 number of electron     559.9999936 magnetization 
 augmentation part       34.6916879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7533
  1.4283  1.0675  0.2587  0.2587

  free energy =  -0.662376517677E+03  energy without entropy=  -0.662350684598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1382091E-01  (-0.8824436E-02)
 number of electron     559.9999936 magnetization 
 augmentation part       34.5656827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8440
  2.0458  1.0795  0.4278  0.4278  0.2392

  free energy =  -0.662390338590E+03  energy without entropy=  -0.662344202265E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1061087E-01  (-0.1723055E-01)
 number of electron     559.9999937 magnetization 
 augmentation part       34.7150511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8400
  2.3023  0.9647  0.7097  0.4153  0.4153  0.2325

  free energy =  -0.662379727722E+03  energy without entropy=  -0.662365146987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.7940852E-02  (-0.2611343E-03)
 number of electron     559.9999936 magnetization 
 augmentation part       34.6733417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9259
  2.4058  1.1236  1.1236  0.7757  0.4099  0.4099  0.2331

  free energy =  -0.662371786870E+03  energy without entropy=  -0.662341754481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.5052080E-03  (-0.6081369E-04)
 number of electron     559.9999936 magnetization 
 augmentation part       34.6733417 magnetization 

  free energy =  -0.662371281662E+03  energy without entropy=  -0.662333128168E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.2683       2 -39.0654       3 -38.3827       4 -38.3827       5 -39.3964
       6 -37.6426       7 -37.0425       8 -37.0425       9 -41.6495      10 -41.6495
      11 -44.7409      12 -44.7409      13 -44.5071      14 -45.1816      15 -44.3868
      16 -44.3868      17 -99.6980      18 -99.6980      19-100.1365      20-100.1365
      21 -95.8099      22 -95.8099      23 -95.9331      24 -95.9331      25 -97.0724
      26 -98.1190      27 -98.0101      28 -98.0101      29 -99.2716      30 -96.2692
      31 -95.8449      32 -95.8449      33 -79.6872      34 -79.6872      35 -79.4575
      36 -79.4575      37 -79.4625      38 -79.4625      39 -79.5534      40 -79.5534
      41 -80.0376      42 -80.0376      43 -79.6803      44 -79.6803      45 -78.8142
      46 -78.8142      47 -79.5943      48 -79.5943      49 -79.9647      50 -77.9973
      51 -77.9973      52 -80.2217      53 -80.2217      54 -80.3340      55 -80.3340
      56 -78.4511      57 -78.4511      58 -77.7810      59 -75.3216      60 -75.3216
      61 -75.6535      62 -75.6535      63 -75.4195      64 -75.4195      65 -75.3849
      66 -75.3849      67 -75.5120      68 -75.5120      69 -75.7192      70 -75.7192
      71 -75.6552      72 -75.6552      73 -75.8275      74 -75.8275      75 -81.5255
      76 -79.0475      77 -81.4715      78 -77.4376      79 -77.4376      80 -80.2946
      81 -80.2946      82 -81.2051      83 -81.2051      84 -77.3815      85 -77.3815
      86 -80.6010      87 -42.2368      88 -43.3951      89 -41.1757      90 -41.1757
      91 -41.9186      92 -41.9186      93 -43.3406      94 -43.3406      95 -43.5377
      96 -43.5377      97 -43.6028      98 -43.6028      99 -44.1828     100 -44.1828
     101 -42.0059     102 -42.0059     103 -42.3788     104 -42.3788     105 -41.6445
     106 -41.8049     107 -45.2131     108 -44.6154     109 -44.3739     110 -45.3971
     111 -43.7145     112 -45.2858     113 -39.6970     114 -39.6970     115 -41.2037
     116 -41.2037     117 -44.2327     118 -44.2327     119 -43.1931     120 -43.1931
     121 -44.3199     122 -44.3199     123 -45.0797     124 -45.0797     125 -41.2185
     126 -41.2185     127 -39.9985     128 -39.9985     129 -42.9611     130 -43.9648
 
 
 
 E-fermi :  -1.7336     XC(G=0):  -4.2337     alpha+bet : -3.1975

 Fermi energy:        -1.7336020359

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1008      2.00000
      2     -31.8046      2.00000
      3     -31.1106      2.00000
      4     -31.1106      2.00000
      5     -30.3681      2.00000
      6     -29.9827      2.00000
      7     -29.7770      2.00000
      8     -29.7756      2.00000
      9     -28.6730      2.00000
     10     -28.6659      2.00000
     11     -28.0594      2.00000
     12     -28.0540      2.00000
     13     -26.1681      2.00000
     14     -26.0192      2.00000
     15     -25.7792      2.00000
     16     -25.7743      2.00000
     17     -25.3530      2.00000
     18     -25.0538      2.00000
     19     -25.0506      2.00000
     20     -24.8414      2.00000
     21     -24.8350      2.00000
     22     -24.8173      2.00000
     23     -24.8052      2.00000
     24     -24.6480      2.00000
     25     -24.6115      2.00000
     26     -24.5163      2.00000
     27     -24.4662      2.00000
     28     -24.3464      2.00000
     29     -24.3457      2.00000
     30     -24.3166      2.00000
     31     -24.2221      2.00000
     32     -24.2213      2.00000
     33     -24.1367      2.00000
     34     -24.1350      2.00000
     35     -24.0407      2.00000
     36     -24.0400      2.00000
     37     -23.8123      2.00000
     38     -23.7946      2.00000
     39     -23.7809      2.00000
     40     -23.7577      2.00000
     41     -23.1486      2.00000
     42     -23.1470      2.00000
     43     -22.9704      2.00000
     44     -22.6607      2.00000
     45     -22.6603      2.00000
     46     -22.4857      2.00000
     47     -22.0387      2.00000
     48     -22.0335      2.00000
     49     -21.8943      2.00000
     50     -21.8934      2.00000
     51     -20.2853      2.00000
     52     -20.2813      2.00000
     53     -20.2014      2.00000
     54     -20.2004      2.00000
     55     -20.1878      2.00000
     56     -20.1853      2.00000
     57     -20.0880      2.00000
     58     -20.0858      2.00000
     59     -19.9111      2.00000
     60     -19.9103      2.00000
     61     -19.8098      2.00000
     62     -19.8030      2.00000
     63     -19.4014      2.00000
     64     -17.7270      2.00000
     65     -17.5827      2.00000
     66     -17.5387      2.00000
     67     -16.6255      2.00000
     68     -16.0926      2.00000
     69     -15.7338      2.00000
     70     -15.6482      2.00000
     71     -15.6337      2.00000
     72     -15.5373      2.00000
     73     -15.3729      2.00000
     74     -15.3646      2.00000
     75     -15.0777      2.00000
     76     -15.0669      2.00000
     77     -14.6843      2.00000
     78     -14.6724      2.00000
     79     -14.6034      2.00000
     80     -14.6007      2.00000
     81     -14.5670      2.00000
     82     -14.5614      2.00000
     83     -14.3055      2.00000
     84     -14.1833      2.00000
     85     -14.0533      2.00000
     86     -14.0156      2.00000
     87     -13.9642      2.00000
     88     -13.9469      2.00000
     89     -13.8754      2.00000
     90     -13.8516      2.00000
     91     -13.8042      2.00000
     92     -13.6759      2.00000
     93     -13.6618      2.00000
     94     -13.5380      2.00000
     95     -13.5371      2.00000
     96     -13.4697      2.00000
     97     -13.4238      2.00000
     98     -13.3784      2.00000
     99     -13.3699      2.00000
    100     -13.3047      2.00000
    101     -13.2860      2.00000
    102     -13.2174      2.00000
    103     -13.2144      2.00000
    104     -13.1455      2.00000
    105     -12.9639      2.00000
    106     -12.9408      2.00000
    107     -12.7475      2.00000
    108     -12.7115      2.00000
    109     -12.6834      2.00000
    110     -12.2439      2.00000
    111     -12.0569      2.00000
    112     -11.9574      2.00000
    113     -11.7252      2.00000
    114     -11.6835      2.00000
    115     -11.6211      2.00000
    116     -11.5535      2.00000
    117     -11.5470      2.00000
    118     -11.5271      2.00000
    119     -11.3611      2.00000
    120     -11.3431      2.00000
    121     -11.1253      2.00000
    122     -11.1179      2.00000
    123     -11.0745      2.00000
    124     -10.8842      2.00000
    125     -10.7544      2.00000
    126     -10.7496      2.00000
    127     -10.6847      2.00000
    128     -10.6486      2.00000
    129     -10.6063      2.00000
    130     -10.4994      2.00000
    131     -10.4779      2.00000
    132     -10.4629      2.00000
    133     -10.2312      2.00000
    134     -10.2308      2.00000
    135     -10.2183      2.00000
    136     -10.1476      2.00000
    137     -10.0651      2.00000
    138      -9.9854      2.00000
    139      -9.8643      2.00000
    140      -9.6811      2.00000
    141      -9.6768      2.00000
    142      -9.6563      2.00000
    143      -9.6433      2.00000
    144      -9.5927      2.00000
    145      -9.5766      2.00000
    146      -9.5365      2.00000
    147      -9.3624      2.00000
    148      -9.2967      2.00000
    149      -9.1726      2.00000
    150      -9.1178      2.00000
    151      -9.1148      2.00000
    152      -8.8214      2.00000
    153      -8.7652      2.00000
    154      -8.5936      2.00000
    155      -8.5634      2.00000
    156      -8.4945      2.00000
    157      -8.4050      2.00000
    158      -8.3989      2.00000
    159      -8.2918      2.00000
    160      -8.2505      2.00000
    161      -8.2117      2.00000
    162      -8.1756      2.00000
    163      -8.0952      2.00000
    164      -8.0843      2.00000
    165      -8.0078      2.00000
    166      -7.9584      2.00000
    167      -7.9490      2.00000
    168      -7.9117      2.00000
    169      -7.8991      2.00000
    170      -7.8902      2.00000
    171      -7.8452      2.00000
    172      -7.8409      2.00000
    173      -7.7857      2.00000
    174      -7.7066      2.00000
    175      -7.6796      2.00000
    176      -7.6386      2.00000
    177      -7.6160      2.00000
    178      -7.5864      2.00000
    179      -7.5718      2.00000
    180      -7.4483      2.00000
    181      -7.4188      2.00000
    182      -7.4108      2.00000
    183      -7.3363      2.00000
    184      -7.3004      2.00000
    185      -7.2453      2.00000
    186      -7.1843      2.00000
    187      -7.1828      2.00000
    188      -7.1494      2.00000
    189      -7.1286      2.00000
    190      -7.1252      2.00000
    191      -7.0991      2.00000
    192      -7.0838      2.00000
    193      -6.9998      2.00000
    194      -6.9795      2.00000
    195      -6.9088      2.00000
    196      -6.8955      2.00000
    197      -6.7910      2.00000
    198      -6.7046      2.00000
    199      -6.6868      2.00000
    200      -6.6255      2.00000
    201      -6.6160      2.00000
    202      -6.5572      2.00000
    203      -6.5543      2.00000
    204      -6.4880      2.00000
    205      -6.4534      2.00000
    206      -6.3995      2.00000
    207      -6.3784      2.00000
    208      -6.3473      2.00000
    209      -6.3157      2.00000
    210      -6.2692      2.00000
    211      -6.2415      2.00000
    212      -6.1888      2.00000
    213      -6.1377      2.00000
    214      -6.0841      2.00000
    215      -6.0776      2.00000
    216      -6.0224      2.00000
    217      -5.9314      2.00000
    218      -5.8582      2.00000
    219      -5.8330      2.00000
    220      -5.7825      2.00000
    221      -5.7138      2.00000
    222      -5.6908      2.00000
    223      -5.6555      2.00000
    224      -5.5743      2.00000
    225      -5.5574      2.00000
    226      -5.4900      2.00000
    227      -5.4632      2.00000
    228      -5.4617      2.00000
    229      -5.2314      2.00000
    230      -5.2069      2.00000
    231      -5.0644      2.00000
    232      -5.0601      2.00000
    233      -5.0382      2.00000
    234      -4.9813      2.00000
    235      -4.7376      2.00000
    236      -4.7277      2.00000
    237      -4.6963      2.00000
    238      -4.6744      2.00000
    239      -4.6099      2.00000
    240      -4.5748      2.00000
    241      -4.5529      2.00000
    242      -4.2725      2.00000
    243      -4.2544      2.00000
    244      -4.2387      2.00000
    245      -4.1973      2.00000
    246      -4.1128      2.00000
    247      -4.0990      2.00000
    248      -4.0469      2.00000
    249      -4.0301      2.00000
    250      -4.0005      2.00000
    251      -3.9740      2.00000
    252      -3.9698      2.00000
    253      -3.9565      2.00000
    254      -3.8918      2.00000
    255      -3.8573      2.00000
    256      -3.8148      2.00000
    257      -3.7364      2.00000
    258      -3.7334      2.00000
    259      -3.6956      2.00000
    260      -3.6939      2.00000
    261      -3.6719      2.00000
    262      -3.6631      2.00000
    263      -3.6429      2.00000
    264      -3.5792      2.00000
    265      -3.5538      2.00000
    266      -3.5376      2.00000
    267      -3.4753      2.00000
    268      -3.3248      2.00000
    269      -2.2429      2.00000
    270      -2.2060      2.00000
    271      -2.1812      2.00000
    272      -2.1511      2.00000
    273      -2.0324      2.00000
    274      -2.0128      2.00000
    275      -1.8873      1.99999
    276      -1.8687      1.99987
    277      -1.8666      1.99983
    278      -1.8144      1.97769
    279      -1.8032      1.95114
    280      -1.7651      1.62750
    281      -1.7269      0.84949
    282      -0.9106      0.00000
    283      -0.2393      0.00000
    284       0.1598      0.00000
    285       0.2799      0.00000
    286       0.5723      0.00000
    287       0.6797      0.00000
    288       0.7027      0.00000
    289       0.7418      0.00000
    290       1.1091      0.00000
    291       1.2378      0.00000
    292       1.4422      0.00000
    293       1.5586      0.00000
    294       1.5852      0.00000
    295       1.7028      0.00000
    296       1.8917      0.00000
    297       1.9524      0.00000
    298       2.0257      0.00000
    299       2.0575      0.00000
    300       2.1655      0.00000
    301       2.2262      0.00000
    302       2.3125      0.00000
    303       2.3612      0.00000
    304       2.3673      0.00000
    305       2.4372      0.00000
    306       2.5347      0.00000
    307       2.5498      0.00000
    308       2.6229      0.00000
    309       2.6505      0.00000
    310       2.6787      0.00000
    311       2.7359      0.00000
    312       2.7598      0.00000
    313       2.8619      0.00000
    314       2.8637      0.00000
    315       2.9268      0.00000
    316       3.0148      0.00000
    317       3.0414      0.00000
    318       3.0861      0.00000
    319       3.0883      0.00000
    320       3.1074      0.00000
    321       3.1222      0.00000
    322       3.1858      0.00000
    323       3.2414      0.00000
    324       3.3121      0.00000
    325       3.3313      0.00000
    326       3.3520      0.00000
    327       3.3789      0.00000
    328       3.4671      0.00000
    329       3.5024      0.00000
    330       3.5159      0.00000
    331       3.5271      0.00000
    332       3.6121      0.00000
    333       3.6133      0.00000
    334       3.6588      0.00000
    335       3.6890      0.00000
    336       3.7082      0.00000
    337       3.7507      0.00000
    338       3.7558      0.00000
    339       3.7989      0.00000
    340       3.8583      0.00000
    341       3.8812      0.00000
    342       3.8824      0.00000
    343       3.9051      0.00000
    344       3.9670      0.00000
    345       3.9847      0.00000
    346       4.0348      0.00000
    347       4.0765      0.00000
    348       4.0896      0.00000
    349       4.1131      0.00000
    350       4.1809      0.00000
    351       4.2040      0.00000
    352       4.2181      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.1008      2.00000
      2     -31.8046      2.00000
      3     -31.1106      2.00000
      4     -31.1106      2.00000
      5     -30.3681      2.00000
      6     -29.9827      2.00000
      7     -29.7770      2.00000
      8     -29.7756      2.00000
      9     -28.6729      2.00000
     10     -28.6659      2.00000
     11     -28.0595      2.00000
     12     -28.0542      2.00000
     13     -26.1681      2.00000
     14     -26.0192      2.00000
     15     -25.7793      2.00000
     16     -25.7743      2.00000
     17     -25.3530      2.00000
     18     -25.0539      2.00000
     19     -25.0507      2.00000
     20     -24.8346      2.00000
     21     -24.8301      2.00000
     22     -24.8253      2.00000
     23     -24.8108      2.00000
     24     -24.6465      2.00000
     25     -24.6102      2.00000
     26     -24.5158      2.00000
     27     -24.4658      2.00000
     28     -24.3465      2.00000
     29     -24.3458      2.00000
     30     -24.3166      2.00000
     31     -24.2218      2.00000
     32     -24.2210      2.00000
     33     -24.1378      2.00000
     34     -24.1361      2.00000
     35     -24.0400      2.00000
     36     -24.0393      2.00000
     37     -23.8124      2.00000
     38     -23.7951      2.00000
     39     -23.7810      2.00000
     40     -23.7575      2.00000
     41     -23.1487      2.00000
     42     -23.1470      2.00000
     43     -22.9704      2.00000
     44     -22.6607      2.00000
     45     -22.6602      2.00000
     46     -22.4857      2.00000
     47     -22.0594      2.00000
     48     -22.0542      2.00000
     49     -21.8713      2.00000
     50     -21.8704      2.00000
     51     -20.2853      2.00000
     52     -20.2813      2.00000
     53     -20.2009      2.00000
     54     -20.1998      2.00000
     55     -20.1876      2.00000
     56     -20.1850      2.00000
     57     -20.0884      2.00000
     58     -20.0861      2.00000
     59     -19.9151      2.00000
     60     -19.9142      2.00000
     61     -19.8098      2.00000
     62     -19.8030      2.00000
     63     -19.4014      2.00000
     64     -17.7277      2.00000
     65     -17.5832      2.00000
     66     -17.5386      2.00000
     67     -16.6253      2.00000
     68     -16.0923      2.00000
     69     -15.7345      2.00000
     70     -15.6481      2.00000
     71     -15.6336      2.00000
     72     -15.5375      2.00000
     73     -15.3733      2.00000
     74     -15.3646      2.00000
     75     -15.0776      2.00000
     76     -15.0657      2.00000
     77     -14.6821      2.00000
     78     -14.6712      2.00000
     79     -14.6023      2.00000
     80     -14.5997      2.00000
     81     -14.5672      2.00000
     82     -14.5614      2.00000
     83     -14.3002      2.00000
     84     -14.1841      2.00000
     85     -14.0265      2.00000
     86     -14.0174      2.00000
     87     -13.9852      2.00000
     88     -13.9468      2.00000
     89     -13.8753      2.00000
     90     -13.8520      2.00000
     91     -13.8141      2.00000
     92     -13.6803      2.00000
     93     -13.6569      2.00000
     94     -13.5377      2.00000
     95     -13.5369      2.00000
     96     -13.4700      2.00000
     97     -13.4230      2.00000
     98     -13.3779      2.00000
     99     -13.3699      2.00000
    100     -13.3054      2.00000
    101     -13.2858      2.00000
    102     -13.2172      2.00000
    103     -13.2146      2.00000
    104     -13.1451      2.00000
    105     -12.9392      2.00000
    106     -12.9160      2.00000
    107     -12.7839      2.00000
    108     -12.7444      2.00000
    109     -12.6664      2.00000
    110     -12.2478      2.00000
    111     -12.0306      2.00000
    112     -11.9986      2.00000
    113     -11.7328      2.00000
    114     -11.6860      2.00000
    115     -11.6752      2.00000
    116     -11.6409      2.00000
    117     -11.5045      2.00000
    118     -11.4694      2.00000
    119     -11.3271      2.00000
    120     -11.2996      2.00000
    121     -11.1219      2.00000
    122     -11.1128      2.00000
    123     -11.0672      2.00000
    124     -10.8931      2.00000
    125     -10.7788      2.00000
    126     -10.7637      2.00000
    127     -10.6129      2.00000
    128     -10.5393      2.00000
    129     -10.5382      2.00000
    130     -10.4999      2.00000
    131     -10.4755      2.00000
    132     -10.4410      2.00000
    133     -10.2325      2.00000
    134     -10.2269      2.00000
    135     -10.2231      2.00000
    136     -10.1463      2.00000
    137     -10.0583      2.00000
    138     -10.0391      2.00000
    139      -9.9808      2.00000
    140      -9.9261      2.00000
    141      -9.8618      2.00000
    142      -9.6767      2.00000
    143      -9.6661      2.00000
    144      -9.6609      2.00000
    145      -9.6514      2.00000
    146      -9.4950      2.00000
    147      -9.3573      2.00000
    148      -9.0741      2.00000
    149      -9.0612      2.00000
    150      -8.9676      2.00000
    151      -8.9326      2.00000
    152      -8.8530      2.00000
    153      -8.8150      2.00000
    154      -8.5177      2.00000
    155      -8.5070      2.00000
    156      -8.4310      2.00000
    157      -8.4108      2.00000
    158      -8.3824      2.00000
    159      -8.3805      2.00000
    160      -8.2763      2.00000
    161      -8.2105      2.00000
    162      -8.1876      2.00000
    163      -8.1605      2.00000
    164      -8.1486      2.00000
    165      -8.1342      2.00000
    166      -8.0527      2.00000
    167      -7.9649      2.00000
    168      -7.9344      2.00000
    169      -7.9313      2.00000
    170      -7.8741      2.00000
    171      -7.7760      2.00000
    172      -7.7252      2.00000
    173      -7.7046      2.00000
    174      -7.6916      2.00000
    175      -7.6727      2.00000
    176      -7.6284      2.00000
    177      -7.6020      2.00000
    178      -7.5536      2.00000
    179      -7.5201      2.00000
    180      -7.4991      2.00000
    181      -7.4867      2.00000
    182      -7.3973      2.00000
    183      -7.3361      2.00000
    184      -7.2755      2.00000
    185      -7.2667      2.00000
    186      -7.2022      2.00000
    187      -7.1926      2.00000
    188      -7.1557      2.00000
    189      -7.1497      2.00000
    190      -7.1245      2.00000
    191      -7.0981      2.00000
    192      -7.0733      2.00000
    193      -7.0176      2.00000
    194      -7.0077      2.00000
    195      -6.9014      2.00000
    196      -6.8881      2.00000
    197      -6.7891      2.00000
    198      -6.6928      2.00000
    199      -6.6854      2.00000
    200      -6.6213      2.00000
    201      -6.6019      2.00000
    202      -6.5613      2.00000
    203      -6.5604      2.00000
    204      -6.4892      2.00000
    205      -6.4471      2.00000
    206      -6.4019      2.00000
    207      -6.3784      2.00000
    208      -6.3779      2.00000
    209      -6.2976      2.00000
    210      -6.2968      2.00000
    211      -6.2119      2.00000
    212      -6.1891      2.00000
    213      -6.1487      2.00000
    214      -6.0946      2.00000
    215      -6.0701      2.00000
    216      -6.0229      2.00000
    217      -5.9056      2.00000
    218      -5.8517      2.00000
    219      -5.8354      2.00000
    220      -5.7831      2.00000
    221      -5.7276      2.00000
    222      -5.6996      2.00000
    223      -5.6677      2.00000
    224      -5.5727      2.00000
    225      -5.5573      2.00000
    226      -5.4648      2.00000
    227      -5.4552      2.00000
    228      -5.4397      2.00000
    229      -5.2334      2.00000
    230      -5.2058      2.00000
    231      -5.0599      2.00000
    232      -5.0553      2.00000
    233      -5.0295      2.00000
    234      -4.9776      2.00000
    235      -4.7649      2.00000
    236      -4.7553      2.00000
    237      -4.7135      2.00000
    238      -4.6987      2.00000
    239      -4.6090      2.00000
    240      -4.5988      2.00000
    241      -4.5714      2.00000
    242      -4.2680      2.00000
    243      -4.2611      2.00000
    244      -4.1989      2.00000
    245      -4.1516      2.00000
    246      -4.1106      2.00000
    247      -4.0855      2.00000
    248      -4.0502      2.00000
    249      -4.0387      2.00000
    250      -3.9994      2.00000
    251      -3.9899      2.00000
    252      -3.9864      2.00000
    253      -3.9502      2.00000
    254      -3.8809      2.00000
    255      -3.8570      2.00000
    256      -3.8291      2.00000
    257      -3.7527      2.00000
    258      -3.7347      2.00000
    259      -3.7327      2.00000
    260      -3.7065      2.00000
    261      -3.6819      2.00000
    262      -3.6763      2.00000
    263      -3.6460      2.00000
    264      -3.5752      2.00000
    265      -3.5510      2.00000
    266      -3.5252      2.00000
    267      -3.4838      2.00000
    268      -3.3275      2.00000
    269      -2.2386      2.00000
    270      -2.2026      2.00000
    271      -2.1694      2.00000
    272      -2.1579      2.00000
    273      -2.0141      2.00000
    274      -1.9958      2.00000
    275      -1.8887      1.99999
    276      -1.8819      1.99997
    277      -1.8673      1.99984
    278      -1.8207      1.98626
    279      -1.8028      1.94964
    280      -1.7673      1.65879
    281      -1.5245      0.00000
    282      -0.7632      0.00000
    283      -0.3201      0.00000
    284      -0.1106      0.00000
    285      -0.0647      0.00000
    286       0.4681      0.00000
    287       0.6973      0.00000
    288       0.7965      0.00000
    289       1.0804      0.00000
    290       1.1331      0.00000
    291       1.3599      0.00000
    292       1.5171      0.00000
    293       1.5602      0.00000
    294       1.6231      0.00000
    295       1.7583      0.00000
    296       1.7796      0.00000
    297       1.9637      0.00000
    298       2.0299      0.00000
    299       2.0917      0.00000
    300       2.2202      0.00000
    301       2.2566      0.00000
    302       2.3251      0.00000
    303       2.3988      0.00000
    304       2.4547      0.00000
    305       2.5249      0.00000
    306       2.5288      0.00000
    307       2.5627      0.00000
    308       2.6384      0.00000
    309       2.7125      0.00000
    310       2.7309      0.00000
    311       2.7677      0.00000
    312       2.8182      0.00000
    313       2.8612      0.00000
    314       2.9250      0.00000
    315       2.9404      0.00000
    316       3.0065      0.00000
    317       3.0407      0.00000
    318       3.0811      0.00000
    319       3.0897      0.00000
    320       3.1038      0.00000
    321       3.1504      0.00000
    322       3.1589      0.00000
    323       3.2317      0.00000
    324       3.2751      0.00000
    325       3.2974      0.00000
    326       3.3373      0.00000
    327       3.3923      0.00000
    328       3.4328      0.00000
    329       3.4686      0.00000
    330       3.4805      0.00000
    331       3.5494      0.00000
    332       3.5621      0.00000
    333       3.5679      0.00000
    334       3.6010      0.00000
    335       3.6083      0.00000
    336       3.6567      0.00000
    337       3.6703      0.00000
    338       3.6989      0.00000
    339       3.7629      0.00000
    340       3.8202      0.00000
    341       3.8506      0.00000
    342       3.8652      0.00000
    343       3.8970      0.00000
    344       3.9113      0.00000
    345       3.9179      0.00000
    346       3.9638      0.00000
    347       3.9860      0.00000
    348       4.0214      0.00000
    349       4.0636      0.00000
    350       4.0853      0.00000
    351       4.1070      0.00000
    352       4.1820      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.651  -0.279  -0.000  -0.003   0.004  -0.000  -0.003   0.003
 -0.279  -1.876  -0.000  -0.003   0.005  -0.000  -0.003   0.005
 -0.000  -0.000 -17.245  -0.000   0.000 -16.981  -0.000   0.000
 -0.003  -0.003  -0.000 -17.259  -0.005  -0.000 -16.994  -0.005
  0.004   0.005   0.000  -0.005 -17.258   0.000  -0.005 -16.994
 -0.000  -0.000 -16.981  -0.000   0.000 -16.714  -0.000   0.000
 -0.003  -0.003  -0.000 -16.994  -0.005  -0.000 -16.727  -0.005
  0.003   0.005   0.000  -0.005 -16.994   0.000  -0.005 -16.727
  0.000   0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.004  -0.000  -0.000
 -0.003  -0.001   0.000  -0.005  -0.003   0.000  -0.004  -0.003
 -0.004  -0.001  -0.000   0.004  -0.003  -0.000   0.004  -0.003
 -0.005  -0.001   0.000   0.001   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.053   0.076   0.000   0.054  -0.077   0.000   0.000   0.002   0.003   0.004
 -0.006   0.203   0.000   0.073  -0.201   0.000  -0.045   0.155   0.000   0.000  -0.008  -0.012  -0.010
  0.000   0.000   3.754   0.000   0.000  -1.661   0.000   0.000  -0.065   0.054   0.000   0.000   0.000
 -0.053   0.073   0.000   2.794  -0.413   0.000  -0.857   0.354   0.000   0.000   0.016  -0.016  -0.040
  0.076  -0.201   0.000  -0.413   2.837   0.000   0.354  -0.894   0.000   0.000   0.036  -0.020  -0.012
  0.000   0.000  -1.661   0.000   0.000   1.581   0.000   0.000   0.051  -0.042   0.000   0.000   0.000
  0.054  -0.045   0.000  -0.857   0.354   0.000   0.930  -0.296   0.000   0.000  -0.007   0.009   0.035
 -0.077   0.155   0.000   0.354  -0.894   0.000  -0.296   0.960   0.000   0.000  -0.027   0.022   0.003
  0.000   0.000  -0.065   0.000   0.000   0.051   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.054   0.000   0.000  -0.042   0.000   0.000  -0.002   0.009   0.000   0.000   0.000
  0.002  -0.008   0.000   0.016   0.036   0.000  -0.007  -0.027   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.012   0.000  -0.016  -0.020   0.000   0.009   0.022   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.010   0.000  -0.040  -0.012   0.000   0.035   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196567
  Edisp (eV):   -8.18227

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88905.85280 87942.09525-99488.56321    -0.00000    -0.00000   298.96491
  Hartree 98065.57192 97754.40652-86100.27542     0.00000    -0.00000   195.79563
  E(xc)   -2501.38277 -2505.03956 -2506.40296    -0.00000     0.00000     0.47853
  Local  ************************177863.78331    -0.00000    -0.00000  -461.34480
  n-local  -661.09918  -680.68804  -683.85605    -0.00000     0.00000    -2.47640
  augment   150.41480   159.48440   162.13649     0.00000    -0.00000    -1.75534
  Kinetic 10103.83113 10289.38442 10286.45016    -0.00000     0.00000   -27.81698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.45849    -8.56802    -6.86784     0.00000    -0.00000     0.13983
  -------------------------------------------------------------------------------------
  Total     -11.52334     1.92969    -4.94760     0.00000     0.00000     1.98539
  in kB      -5.01084     0.83911    -2.15143     0.00000     0.00000     0.86333
  external pressure =       -2.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.200E+03 -.108E-11 0.748E+03   -.198E+03 0.143E-12 -.749E+03   -.193E+01 0.000E+00 0.126E+01   0.108E+00 -.147E-11 -.274E+00
   -.137E+03 0.224E-11 -.354E+02   0.139E+03 0.576E-12 0.331E+02   -.136E+01 0.000E+00 0.256E+01   0.108E-01 -.640E-12 -.359E+00
   0.266E+02 -.414E+02 0.121E+03   -.270E+02 0.406E+02 -.125E+03   0.352E+00 0.714E+00 0.406E+01   0.197E-01 0.189E-01 -.249E+00
   0.266E+02 0.414E+02 0.121E+03   -.270E+02 -.406E+02 -.125E+03   0.352E+00 -.714E+00 0.406E+01   0.197E-01 -.189E-01 -.249E+00
   -.116E+03 0.135E-11 0.728E+02   0.115E+03 0.824E-12 -.750E+02   0.106E+01 0.000E+00 0.264E+01   -.140E-01 0.455E-12 -.182E+00
   0.154E+03 -.135E-12 0.119E+04   -.151E+03 -.209E-13 -.119E+04   -.364E+01 0.000E+00 -.233E+01   0.458E-01 0.157E-11 0.123E-01
   -.134E+03 -.112E+03 0.986E+03   0.134E+03 0.111E+03 -.986E+03   0.303E+00 0.107E+01 0.370E+00   -.963E-01 0.913E-02 -.168E+00
   -.134E+03 0.112E+03 0.986E+03   0.134E+03 -.111E+03 -.986E+03   0.303E+00 -.107E+01 0.370E+00   -.963E-01 -.913E-02 -.168E+00
   0.113E+02 -.203E+02 0.953E+02   -.114E+02 0.201E+02 -.971E+02   0.197E-01 0.225E+00 0.193E+01   -.550E-02 -.157E-01 -.686E-01
   0.113E+02 0.203E+02 0.953E+02   -.114E+02 -.201E+02 -.971E+02   0.197E-01 -.225E+00 0.193E+01   -.550E-02 0.157E-01 -.686E-01
   0.129E+02 0.706E+01 -.191E+03   -.134E+02 -.666E+01 0.191E+03   0.446E+00 -.443E+00 -.184E+00   -.695E-02 0.425E-01 -.540E-01
   0.129E+02 -.706E+01 -.191E+03   -.134E+02 0.666E+01 0.191E+03   0.446E+00 0.443E+00 -.184E+00   -.695E-02 -.425E-01 -.540E-01
   -.888E+01 0.320E-12 -.221E+03   0.880E+01 0.871E-12 0.221E+03   0.147E+00 0.000E+00 0.831E+00   -.279E-02 0.103E-12 -.269E-01
   0.984E+01 -.120E-12 -.258E+03   -.957E+01 0.198E-12 0.255E+03   -.208E+00 0.000E+00 0.330E+01   0.778E-02 -.369E-13 -.779E-01
   0.119E+02 -.164E+02 -.149E+03   -.116E+02 0.165E+02 0.148E+03   -.224E+00 -.284E+00 0.449E+00   0.343E-02 0.265E-01 -.459E-01
   0.119E+02 0.164E+02 -.149E+03   -.116E+02 -.165E+02 0.148E+03   -.224E+00 0.284E+00 0.449E+00   0.343E-02 -.265E-01 -.459E-01
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   -.607E+01 -.191E-12 -.435E+02   0.755E+01 0.234E-12 0.486E+02   -.139E+01 0.000E+00 -.502E+01   -.106E-02 0.343E-13 -.211E-01
   0.481E+02 -.177E-12 0.211E+02   -.523E+02 0.129E-12 -.280E+02   0.411E+01 0.000E+00 0.705E+01   0.238E-03 0.307E-13 -.195E-01
 -----------------------------------------------------------------------------------------------
   0.449E+01 0.877E-11 -.219E+03   0.540E-12 0.364E-12 0.485E-11   -.417E+01 0.000E+00 0.232E+03   -.314E+00 0.704E-12 -.129E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39415      8.02780      1.59447         0.061766      0.000000     -0.126756
      4.29855      8.02780      5.42038         0.004953      0.000000     -0.006354
      5.44537     12.99307      4.25833        -0.006723     -0.039816     -0.066295
      5.44537      3.06253      4.25833        -0.006723      0.039816     -0.066295
      1.04111      0.00000      4.65551         0.092268      0.000000      0.321375
      2.13332      0.00000     -0.22096        -0.028386      0.000000     -0.088208
      3.02896      5.62540      1.08272        -0.018203     -0.013043      0.041500
      3.02896     10.43020      1.08272        -0.018203      0.013043      0.041500
      9.54193     11.88578      2.79002        -0.086624      0.006059      0.109274
      9.54193      4.16982      2.79002        -0.086624     -0.006059      0.109274
      1.21620     11.87338      8.49735        -0.107890     -0.008886     -0.087196
      1.21620      4.18222      8.49735        -0.107890      0.008886     -0.087196
      7.65416      0.00000      9.16680         0.039288      0.000000      0.208667
      3.18690      8.02780      8.99194         0.031820      0.000000     -0.051854
      5.28586     12.88348      7.96367         0.199900      0.007505      0.089960
      5.28586      3.17212      7.96367         0.199900     -0.007505      0.089960
      8.43162     13.39729      7.28714        -0.066848     -0.005661      0.047261
      8.43162      2.65831      7.28714        -0.066848      0.005661      0.047261
      3.49118     10.83217      7.55729         0.088525     -0.012226     -0.037027
      3.49118      5.22343      7.55729         0.088525      0.012226     -0.037027
      9.41255      5.58129      0.52605        -0.039075     -0.048329      0.029688
      9.41255     10.47431      0.52605        -0.039075      0.048329      0.029688
      4.53411      2.72465      1.12705        -0.145871     -0.022720      0.031663
      4.53411     13.33095      1.12705        -0.145871      0.022720      0.031663
      1.05841      8.02780      5.38782         0.034714      0.000000      0.029931
      8.18061      8.02780      9.86859         0.107231      0.000000     -0.001443
      3.63314     14.34901      7.04145        -0.077973      0.074302     -0.029773
      3.63314      1.70659      7.04145        -0.077973     -0.074302     -0.029773
      6.87757      0.00000      4.69841        -0.110466      0.000000     -0.080564
     -0.13812      0.00000      1.97991        -0.087142      0.000000     -0.042798
      5.56435      6.11489      3.60938         0.010082     -0.064886     -0.022911
      5.56435      9.94071      3.60938         0.010082      0.064886     -0.022911
      3.37687     11.63184      8.83708        -0.001075     -0.040207      0.056861
      3.37687      4.42376      8.83708        -0.001075      0.040207      0.056861
      8.88097     12.11413      7.97327        -0.062588      0.090346      0.029697
      8.88097      3.94147      7.97327        -0.062588     -0.090346      0.029697
      6.99317     13.26989      6.94542        -0.155541     -0.031621     -0.030733
      6.99317      2.78571      6.94542        -0.155541      0.031621     -0.030733
      8.54489     14.49190      8.34925         0.069825      0.066394      0.229220
      8.54489      1.56370      8.34925         0.069825     -0.066394      0.229220
      3.94258      9.44375      7.89491         0.000077     -0.014386      0.016979
      3.94258      6.61185      7.89491         0.000077      0.014386      0.016979
      2.13478     10.83924      6.95781        -0.115814      0.006792      0.066212
      2.13478      5.21636      6.95781        -0.115814     -0.006792      0.066212
      9.29388     13.71920      6.17970         0.036653      0.115649     -0.188283
      9.29388      2.33640      6.17970         0.036653     -0.115649     -0.188283
      4.52235     11.43030      6.69704         0.063785     -0.043365     -0.035017
      4.52235      4.62530      6.69704         0.063785      0.043365     -0.035017
      1.32780      8.02780      8.35332        -0.105951      0.000000     -0.233392
      8.37505     10.89755      4.35717         0.031441      0.041099     -0.030385
      8.37505      5.15805      4.35717         0.031441     -0.041099     -0.030385
      1.44323     13.80189      9.08826         0.094062      0.068779      0.000724
      1.44323      2.25371      9.08826         0.094062     -0.068779      0.000724
      6.40065     11.24937      8.96358         0.006901      0.034567     -0.101602
      6.40065      4.80623      8.96358         0.006901     -0.034567     -0.101602
      1.58391     10.99660      3.93743         0.031218     -0.021019      0.074267
      1.58391      5.05900      3.93743         0.031218      0.021019      0.074267
      2.88318      8.02780      2.40577         0.029239      0.000000      0.002587
      4.92252      3.94879      0.41458        -0.073480     -0.088450     -0.004898
      4.92252     12.10681      0.41458        -0.073480      0.088450     -0.004898
      0.07277      4.10364      0.76490         0.072230     -0.274726     -0.014769
      0.07277     11.95196      0.76490         0.072230      0.274726     -0.014769
      0.83961      6.13656     -0.34865         0.245797      0.147772     -0.223177
      0.83961      9.91904     -0.34865         0.245797     -0.147772     -0.223177
      8.05359      5.83434      0.05810        -0.365853      0.058191     -0.269679
      8.05359     10.22126      0.05810        -0.365853     -0.058191     -0.269679
      3.81297      1.76698      0.27138         0.080368      0.158085      0.196275
      3.81297     14.28862      0.27138         0.080368     -0.158085      0.196275
      5.73305      2.08144      1.76643        -0.053232      0.013590      0.069877
      5.73305     13.97416      1.76643        -0.053232     -0.013590      0.069877
      9.54517      6.14040      1.95016         0.069508      0.135554      0.455464
      9.54517      9.91520      1.95016         0.069508     -0.135554      0.455464
      3.60594      3.12907      2.31014         0.006055     -0.048605     -0.033679
      3.60594     12.92653      2.31014         0.006055      0.048605     -0.033679
      4.72001      8.02780     10.42925        -0.096760      0.000000     -0.087173
      6.24837      0.00000     10.66219         0.034524      0.000000     -0.045175
     -0.52297      0.00000     10.71061        -0.030397      0.000000     -0.106516
      1.27576      2.52015      3.12391         0.087434      0.076596     -0.212243
      1.27576     13.53545      3.12391         0.087434     -0.076596     -0.212243
      5.52821     13.62291      9.84301         0.033671     -0.017192      0.116137
      5.52821      2.43269      9.84301         0.033671      0.017192      0.116137
      0.73559     10.58985     10.00146        -0.012221      0.190955     -0.115272
      0.73559      5.46575     10.00146        -0.012221     -0.190955     -0.115272
      7.94802      2.77066      2.82230        -0.109923      0.046892     -0.094873
      7.94802     13.28494      2.82230        -0.109923     -0.046892     -0.094873
      5.92618      0.00000      8.13247         0.064777      0.000000     -0.073388
      1.19963      8.02780      7.31780         0.060717      0.000000      0.171574
      0.42171      8.02780      8.75659         0.027798      0.000000      0.021962
      7.42552     10.73507      4.08963        -0.018293     -0.093632     -0.033781
      7.42552      5.32053      4.08963        -0.018293      0.093632     -0.033781
      8.74841      9.99580      4.30481         0.065312      0.014914      0.060689
      8.74841      6.05980      4.30481         0.065312     -0.014914      0.060689
      2.19861     14.19374      8.55785        -0.087038     -0.116359     -0.045520
      2.19861      1.86186      8.55785        -0.087038      0.116359     -0.045520
      0.60091     14.26236      8.81676        -0.019525      0.059320      0.038858
      0.60091      1.79324      8.81676        -0.019525     -0.059320      0.038858
      7.30499     11.22570      8.56143         0.003961      0.063892      0.052401
      7.30499      4.82990      8.56143         0.003961     -0.063892      0.052401
      6.01978     10.35715      8.87245         0.069967     -0.010043     -0.043713
      6.01978      5.69845      8.87245         0.069967      0.010043     -0.043713
      1.42702     10.15931      4.42963         0.003934      0.020173     -0.076329
      1.42702      5.89629      4.42963         0.003934     -0.020173     -0.076329
      1.99913     11.60598      4.57182        -0.025603     -0.031078     -0.030677
      1.99913      4.44962      4.57182        -0.025603      0.031078     -0.030677
      2.16637      8.02780      3.07080         0.036808      0.000000     -0.106392
      3.73992      8.02780      2.87221         0.027298      0.000000     -0.014832
      4.67834      8.02780     11.40435        -0.064054      0.000000     -0.021422
      5.68550      8.02780     10.19520         0.093226      0.000000     -0.025519
      5.24018      0.00000      8.82746        -0.190585      0.000000     -0.229535
     -0.80152      0.00000     11.63606        -0.062801      0.000000      0.157429
      6.21334      0.00000     11.63394         0.092471      0.000000     -0.248590
      0.44533      0.00000     10.69280         0.219268      0.000000     -0.053058
      2.21136      2.72976      2.67834        -0.093395     -0.088696      0.148400
      2.21136     13.32584      2.67834        -0.093395      0.088696      0.148400
      0.90021      1.77439      2.59278        -0.007439      0.042465     -0.113353
      0.90021     14.28121      2.59278        -0.007439     -0.042465     -0.113353
      6.01928     12.93199     10.32352        -0.039309      0.037965      0.063198
      6.01928      3.12361     10.32352        -0.039309     -0.037965      0.063198
      5.73565     14.52286     10.25452         0.069317      0.119128     -0.029028
      5.73565      1.53274     10.25452         0.069317     -0.119128     -0.029028
      0.02003      9.90866      9.96478        -0.128169     -0.174740      0.078260
      0.02003      6.14694      9.96478        -0.128169      0.174740      0.078260
      1.31451     10.38315     10.75389        -0.001289     -0.074155      0.087260
      1.31451      5.67245     10.75389        -0.001289      0.074155      0.087260
      8.29851      1.86036      2.71455         0.134616     -0.068787     -0.053904
      8.29851     14.19524      2.71455         0.134616      0.068787     -0.053904
      7.13414      2.71713      2.19313         0.145718      0.039553      0.103689
      7.13414     13.33847      2.19313         0.145718     -0.039553      0.103689
      7.20876      0.00000      5.93663         0.097025      0.000000      0.044813
      5.42842      0.00000      7.28395         0.018621      0.000000      0.145235
 -----------------------------------------------------------------------------------
    total drift:                                0.006645      0.000000     -0.055585


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.5535473562 eV

  energy  without entropy=     -670.5153938621  energy(sigma->0) =     -670.53447061
 
 d Force = 0.9267428E-01[ 0.540E-01, 0.131E+00]  d Energy = 0.9253706E-01 0.137E-03
 d Force = 0.3549145E+02[ 0.357E+02, 0.353E+02]  d Ewald  = 0.3549203E+02-0.578E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.092537  1 .order   -0.092674   -0.131380   -0.053968
  (g-gl).g = 0.355E+00      g.g   = 0.392E+00  gl.gl    = 0.343E+00
 g(Force)  = 0.392E+00   g(Stress)= 0.000E+00 ortho     = 0.261E-02
 gamma     =   1.03378
 trial     =   0.33263
 opt step  =   0.56452  (harmonic =   0.56452) maximal distance =0.06431784
 next E    =  -670.572497   (d E  =  -0.11149)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1846802E-01  (-0.1770846E+01)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6643727 magnetization 

  free energy =  -0.662353318853E+03  energy without entropy=  -0.662322604243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6067402E-01  (-0.6375981E-01)
 number of electron     559.9999947 magnetization 
 augmentation part       34.5321256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4299
  0.4299

  free energy =  -0.662413992873E+03  energy without entropy=  -0.662367453731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9614196E-02  (-0.5925064E-01)
 number of electron     559.9999948 magnetization 
 augmentation part       34.7314747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5522
  0.9145  0.1899

  free energy =  -0.662423607070E+03  energy without entropy=  -0.662417477245E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2737126E-01  (-0.1403089E-02)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6819331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6753
  0.2137  0.9060  0.9060

  free energy =  -0.662396235811E+03  energy without entropy=  -0.662372779933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1436259E-02  (-0.8826370E-02)
 number of electron     559.9999947 magnetization 
 augmentation part       34.6442726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  1.6735  1.0204  0.2283  0.2283

  free energy =  -0.662394799552E+03  energy without entropy=  -0.662359571577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.2515977E-02  (-0.4817295E-03)
 number of electron     559.9999947 magnetization 
 augmentation part       34.5896823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8529
  2.1249  1.0366  0.2145  0.4443  0.4443

  free energy =  -0.662397315528E+03  energy without entropy=  -0.662353352596E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.6426268E-02  (-0.5125358E-02)
 number of electron     559.9999947 magnetization 
 augmentation part       34.6465595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8767
  2.2843  0.9697  0.9697  0.2142  0.4111  0.4111

  free energy =  -0.662390889261E+03  energy without entropy=  -0.662356924545E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.5490286E-04  (-0.5356629E-03)
 number of electron     559.9999947 magnetization 
 augmentation part       34.6465595 magnetization 

  free energy =  -0.662390834358E+03  energy without entropy=  -0.662358157738E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.2699       2 -39.0710       3 -38.3955       4 -38.3955       5 -39.3923
       6 -37.6151       7 -37.0396       8 -37.0396       9 -41.6517      10 -41.6517
      11 -44.7589      12 -44.7589      13 -44.4875      14 -45.1766      15 -44.4101
      16 -44.4101      17 -99.7234      18 -99.7234      19-100.1471      20-100.1471
      21 -95.8114      22 -95.8114      23 -95.9327      24 -95.9327      25 -97.0852
      26 -98.1029      27 -98.0386      28 -98.0386      29 -99.2918      30 -96.2764
      31 -95.8499      32 -95.8499      33 -79.6933      34 -79.6933      35 -79.4745
      36 -79.4745      37 -79.4563      38 -79.4563      39 -79.5730      40 -79.5730
      41 -80.0592      42 -80.0592      43 -79.6866      44 -79.6866      45 -78.8745
      46 -78.8745      47 -79.5942      48 -79.5942      49 -79.9697      50 -78.0100
      51 -78.0100      52 -80.2290      53 -80.2290      54 -80.3081      55 -80.3081
      56 -78.4665      57 -78.4665      58 -77.7905      59 -75.3446      60 -75.3446
      61 -75.6052      62 -75.6052      63 -75.4301      64 -75.4301      65 -75.3754
      66 -75.3754      67 -75.4642      68 -75.4642      69 -75.7203      70 -75.7203
      71 -75.6999      72 -75.6999      73 -75.8484      74 -75.8484      75 -81.5175
      76 -79.0584      77 -81.4462      78 -77.4205      79 -77.4205      80 -80.2895
      81 -80.2895      82 -81.1992      83 -81.1992      84 -77.3986      85 -77.3986
      86 -80.6338      87 -42.2562      88 -43.4156      89 -41.1989      90 -41.1989
      91 -41.9496      92 -41.9496      93 -43.3450      94 -43.3450      95 -43.5567
      96 -43.5567      97 -43.5425      98 -43.5425      99 -44.1842     100 -44.1842
     101 -42.0379     102 -42.0379     103 -42.3599     104 -42.3599     105 -41.6466
     106 -41.8216     107 -45.2088     108 -44.6274     109 -44.4273     110 -45.3745
     111 -43.6538     112 -45.2102     113 -39.6815     114 -39.6815     115 -41.1475
     116 -41.1475     117 -44.1930     118 -44.1930     119 -43.1849     120 -43.1849
     121 -44.3357     122 -44.3357     123 -45.0937     124 -45.0937     125 -41.2085
     126 -41.2085     127 -40.0604     128 -40.0604     129 -42.9458     130 -43.9736
 
 
 
 E-fermi :  -1.7194     XC(G=0):  -4.2345     alpha+bet : -3.1975

 Fermi energy:        -1.7194195482

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0976      2.00000
      2     -31.8107      2.00000
      3     -31.1233      2.00000
      4     -31.1232      2.00000
      5     -30.3407      2.00000
      6     -29.9849      2.00000
      7     -29.7749      2.00000
      8     -29.7734      2.00000
      9     -28.6726      2.00000
     10     -28.6655      2.00000
     11     -28.0606      2.00000
     12     -28.0551      2.00000
     13     -26.1153      2.00000
     14     -26.0186      2.00000
     15     -25.7855      2.00000
     16     -25.7807      2.00000
     17     -25.3841      2.00000
     18     -25.0288      2.00000
     19     -25.0284      2.00000
     20     -24.8471      2.00000
     21     -24.8421      2.00000
     22     -24.8037      2.00000
     23     -24.7871      2.00000
     24     -24.6597      2.00000
     25     -24.6161      2.00000
     26     -24.5134      2.00000
     27     -24.4697      2.00000
     28     -24.3318      2.00000
     29     -24.3301      2.00000
     30     -24.3293      2.00000
     31     -24.2160      2.00000
     32     -24.2152      2.00000
     33     -24.1387      2.00000
     34     -24.1372      2.00000
     35     -24.0377      2.00000
     36     -24.0376      2.00000
     37     -23.8201      2.00000
     38     -23.8142      2.00000
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    270      -2.1898      2.00000
    271      -2.1629      2.00000
    272      -2.1560      2.00000
    273      -2.0219      2.00000
    274      -2.0008      2.00000
    275      -1.8914      2.00000
    276      -1.8750      1.99999
    277      -1.8746      1.99999
    278      -1.8095      1.98913
    279      -1.7972      1.97217
    280      -1.7584      1.72969
    281      -1.4987      0.00000
    282      -0.7759      0.00000
    283      -0.3134      0.00000
    284      -0.0997      0.00000
    285      -0.0774      0.00000
    286       0.4650      0.00000
    287       0.6825      0.00000
    288       0.7762      0.00000
    289       1.0748      0.00000
    290       1.1242      0.00000
    291       1.3477      0.00000
    292       1.5076      0.00000
    293       1.5553      0.00000
    294       1.6144      0.00000
    295       1.7478      0.00000
    296       1.7578      0.00000
    297       1.9532      0.00000
    298       2.0164      0.00000
    299       2.0776      0.00000
    300       2.2145      0.00000
    301       2.2529      0.00000
    302       2.3075      0.00000
    303       2.3941      0.00000
    304       2.4268      0.00000
    305       2.5130      0.00000
    306       2.5185      0.00000
    307       2.5532      0.00000
    308       2.6264      0.00000
    309       2.6967      0.00000
    310       2.7188      0.00000
    311       2.7570      0.00000
    312       2.8082      0.00000
    313       2.8478      0.00000
    314       2.9092      0.00000
    315       2.9366      0.00000
    316       3.0011      0.00000
    317       3.0355      0.00000
    318       3.0666      0.00000
    319       3.0682      0.00000
    320       3.1087      0.00000
    321       3.1405      0.00000
    322       3.1534      0.00000
    323       3.2301      0.00000
    324       3.2519      0.00000
    325       3.2777      0.00000
    326       3.3248      0.00000
    327       3.3808      0.00000
    328       3.4113      0.00000
    329       3.4562      0.00000
    330       3.4688      0.00000
    331       3.5339      0.00000
    332       3.5520      0.00000
    333       3.5640      0.00000
    334       3.5948      0.00000
    335       3.5953      0.00000
    336       3.6394      0.00000
    337       3.6499      0.00000
    338       3.6954      0.00000
    339       3.7499      0.00000
    340       3.8116      0.00000
    341       3.8333      0.00000
    342       3.8540      0.00000
    343       3.8766      0.00000
    344       3.8966      0.00000
    345       3.9053      0.00000
    346       3.9585      0.00000
    347       3.9776      0.00000
    348       4.0106      0.00000
    349       4.0519      0.00000
    350       4.0823      0.00000
    351       4.1000      0.00000
    352       4.1738      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.651  -0.279   0.000  -0.003   0.003   0.000  -0.003   0.003
 -0.279  -1.876   0.000  -0.003   0.005   0.000  -0.003   0.005
  0.000   0.000 -17.245  -0.000   0.000 -16.982  -0.000   0.000
 -0.003  -0.003  -0.000 -17.259  -0.005  -0.000 -16.995  -0.005
  0.003   0.005   0.000  -0.005 -17.259   0.000  -0.005 -16.995
  0.000   0.000 -16.982  -0.000   0.000 -16.714  -0.000   0.000
 -0.003  -0.003  -0.000 -16.995  -0.005  -0.000 -16.727  -0.005
  0.003   0.005   0.000  -0.005 -16.995   0.000  -0.005 -16.727
  0.000   0.000   0.004  -0.000   0.000   0.004  -0.000   0.000
 -0.000  -0.000  -0.004   0.000  -0.000  -0.004   0.000  -0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.004  -0.001  -0.000   0.004  -0.003  -0.000   0.004  -0.003
 -0.005  -0.001  -0.000   0.001   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.054   0.075   0.000   0.055  -0.076   0.000   0.000   0.002   0.003   0.004
 -0.006   0.205   0.000   0.076  -0.203   0.000  -0.048   0.158   0.000   0.000  -0.008  -0.012  -0.011
  0.000   0.000   3.769   0.000   0.000  -1.675   0.000   0.000  -0.066   0.056   0.000   0.000   0.000
 -0.054   0.076   0.000   2.805  -0.415   0.000  -0.868   0.356   0.000   0.000   0.016  -0.016  -0.041
  0.075  -0.203   0.000  -0.415   2.838   0.000   0.356  -0.897   0.000   0.000   0.036  -0.020  -0.012
  0.000   0.000  -1.675   0.000   0.000   1.596   0.000   0.000   0.052  -0.043   0.000   0.000   0.000
  0.055  -0.048   0.000  -0.868   0.356   0.000   0.939  -0.298   0.000   0.000  -0.007   0.009   0.035
 -0.076   0.158   0.000   0.356  -0.897   0.000  -0.298   0.964   0.000   0.000  -0.027   0.021   0.003
  0.000   0.000  -0.066   0.000   0.000   0.052   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.056   0.000   0.000  -0.043   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.008   0.000   0.016   0.036   0.000  -0.007  -0.027   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.012   0.000  -0.016  -0.020   0.000   0.009   0.021   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.041  -0.012   0.000   0.035   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196536
  Edisp (eV):   -8.18222

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88877.77007 87914.35466-99457.67336     0.00000     0.00000   291.85154
  Hartree 98049.93479 97743.07460-86081.60372     0.00000    -0.00000   194.21938
  E(xc)   -2501.14787 -2504.83530 -2506.17260    -0.00000    -0.00000     0.47966
  Local  ************************177815.57276    -0.00000     0.00000  -452.88513
  n-local  -661.73607  -681.42486  -683.73803     0.00000    -0.00000    -2.86898
  augment   150.59419   159.59729   162.24517    -0.00000    -0.00000    -1.73772
  Kinetic 10104.39717 10290.76298 10285.86603    -0.00000     0.00000   -28.05301
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.45647    -8.53230    -6.85549     0.00000    -0.00000     0.13941
  -------------------------------------------------------------------------------------
  Total     -10.38633     2.96657    -3.71133     0.00000     0.00000     1.14516
  in kB      -4.51642     1.28999    -1.61384     0.00000     0.00000     0.49796
  external pressure =       -1.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.202E+03 0.850E-13 0.749E+03   -.200E+03 0.185E-11 -.751E+03   -.192E+01 0.000E+00 0.127E+01   -.858E-01 0.119E-12 0.246E+00
   -.136E+03 -.235E-11 -.365E+02   0.138E+03 0.378E-11 0.335E+02   -.139E+01 0.000E+00 0.258E+01   -.252E-01 -.104E-11 0.321E+00
   0.263E+02 -.405E+02 0.120E+03   -.267E+02 0.398E+02 -.125E+03   0.345E+00 0.714E+00 0.404E+01   0.826E-02 -.242E-01 0.284E+00
   0.263E+02 0.405E+02 0.120E+03   -.267E+02 -.398E+02 -.125E+03   0.345E+00 -.714E+00 0.404E+01   0.826E-02 0.242E-01 0.284E+00
   -.116E+03 0.210E-11 0.735E+02   0.115E+03 0.241E-12 -.761E+02   0.103E+01 0.000E+00 0.269E+01   -.212E-01 0.450E-12 0.233E+00
   0.154E+03 -.177E-12 0.119E+04   -.150E+03 -.132E-12 -.119E+04   -.366E+01 0.000E+00 -.239E+01   -.744E-01 -.891E-12 -.554E-01
   -.135E+03 -.112E+03 0.985E+03   0.135E+03 0.111E+03 -.986E+03   0.320E+00 0.107E+01 0.408E+00   0.855E-01 0.403E-01 0.172E+00
   -.135E+03 0.112E+03 0.985E+03   0.135E+03 -.111E+03 -.986E+03   0.320E+00 -.107E+01 0.408E+00   0.855E-01 -.403E-01 0.172E+00
   0.115E+02 -.205E+02 0.949E+02   -.116E+02 0.202E+02 -.970E+02   -.744E-02 0.234E+00 0.199E+01   0.139E-02 0.400E-02 0.736E-01
   0.115E+02 0.205E+02 0.949E+02   -.116E+02 -.202E+02 -.970E+02   -.744E-02 -.234E+00 0.199E+01   0.139E-02 -.400E-02 0.736E-01
   0.129E+02 0.754E+01 -.191E+03   -.135E+02 -.706E+01 0.191E+03   0.440E+00 -.460E+00 -.155E+00   0.783E-02 -.349E-01 0.439E-01
   0.129E+02 -.754E+01 -.191E+03   -.135E+02 0.706E+01 0.191E+03   0.440E+00 0.460E+00 -.155E+00   0.783E-02 0.349E-01 0.439E-01
   -.910E+01 -.462E-12 -.222E+03   0.900E+01 -.225E-13 0.221E+03   0.173E+00 0.000E+00 0.842E+00   -.655E-03 0.179E-12 0.166E-01
   0.101E+02 -.255E-12 -.258E+03   -.970E+01 0.159E-12 0.254E+03   -.314E+00 0.000E+00 0.347E+01   -.919E-02 -.234E-12 0.655E-01
   0.121E+02 -.164E+02 -.149E+03   -.118E+02 0.166E+02 0.149E+03   -.162E+00 -.302E+00 0.448E+00   -.505E-02 -.185E-01 0.375E-01
   0.121E+02 0.164E+02 -.149E+03   -.118E+02 -.166E+02 0.149E+03   -.162E+00 0.302E+00 0.448E+00   -.505E-02 0.185E-01 0.375E-01
   -.139E+02 0.402E+02 -.308E+03   0.167E+02 -.391E+02 0.301E+03   -.308E+01 -.126E+01 0.658E+01   0.457E-02 -.361E-01 0.121E+00
   -.139E+02 -.402E+02 -.308E+03   0.167E+02 0.391E+02 0.301E+03   -.308E+01 0.126E+01 0.658E+01   0.457E-02 0.361E-01 0.121E+00
   -.196E+01 0.334E+02 -.373E+03   0.152E+01 -.305E+02 0.372E+03   0.549E+00 -.272E+01 0.105E+01   -.245E-01 -.955E-01 0.202E+00
   -.196E+01 -.334E+02 -.373E+03   0.152E+01 0.305E+02 0.372E+03   0.549E+00 0.272E+01 0.105E+01   -.245E-01 0.955E-01 0.202E+00
   0.430E+02 0.270E+02 0.735E+03   -.441E+02 -.250E+02 -.739E+03   0.919E+00 -.235E+01 0.366E+01   0.209E-01 -.942E-02 0.166E+00
   0.430E+02 -.270E+02 0.735E+03   -.441E+02 0.250E+02 -.739E+03   0.919E+00 0.235E+01 0.366E+01   0.209E-01 0.942E-02 0.166E+00
   -.364E+02 0.576E+02 0.649E+03   0.375E+02 -.565E+02 -.654E+03   -.141E+01 -.138E+01 0.453E+01   0.271E-02 -.369E-02 0.131E+00
   -.364E+02 -.576E+02 0.649E+03   0.375E+02 0.565E+02 -.654E+03   -.141E+01 0.138E+01 0.453E+01   0.271E-02 0.369E-02 0.131E+00
   0.141E+03 0.451E-13 -.613E+02   -.141E+03 0.109E-11 0.604E+02   0.638E+00 0.000E+00 0.687E+00   0.217E-01 -.635E-12 0.262E+00
   0.538E+02 -.269E-11 -.797E+03   -.543E+02 0.343E-12 0.797E+03   0.611E+00 0.000E+00 -.279E+00   0.543E-01 -.598E-12 0.900E-01
   0.631E+02 -.105E+03 -.272E+03   -.636E+02 0.106E+03 0.271E+03   0.488E+00 -.616E+00 0.117E+01   -.223E-01 -.395E-01 0.146E+00
   0.631E+02 0.105E+03 -.272E+03   -.636E+02 -.106E+03 0.271E+03   0.488E+00 0.616E+00 0.117E+01   -.223E-01 0.395E-01 0.146E+00
   0.658E+02 0.192E-11 0.191E+03   -.668E+02 0.770E-11 -.197E+03   0.997E+00 0.000E+00 0.548E+01   -.111E-01 0.505E-12 0.179E+00
   0.709E+02 -.586E-12 0.690E+03   -.717E+02 0.364E-13 -.692E+03   0.713E+00 0.000E+00 0.107E+01   -.390E-02 -.854E-12 0.110E+00
   -.346E+02 -.646E+02 0.268E+03   0.342E+02 0.646E+02 -.269E+03   0.427E+00 -.101E+00 0.645E+00   -.898E-02 0.367E-01 0.219E+00
   -.346E+02 0.646E+02 0.268E+03   0.342E+02 -.646E+02 -.269E+03   0.427E+00 0.101E+00 0.645E+00   -.898E-02 -.367E-01 0.219E+00
   0.168E+02 -.106E+03 -.866E+03   -.164E+02 0.128E+03 0.904E+03   -.356E+00 -.212E+02 -.384E+02   -.335E-01 -.148E+00 0.140E+00
   0.168E+02 0.106E+03 -.866E+03   -.164E+02 -.128E+03 0.904E+03   -.356E+00 0.212E+02 -.384E+02   -.335E-01 0.148E+00 0.140E+00
   -.587E+02 0.290E+03 -.534E+03   0.635E+02 -.324E+03 0.549E+03   -.485E+01 0.347E+02 -.149E+02   0.100E-01 -.738E-01 0.130E+00
   -.587E+02 -.290E+03 -.534E+03   0.635E+02 0.324E+03 0.549E+03   -.485E+01 -.347E+02 -.149E+02   0.100E-01 0.738E-01 0.130E+00
   0.209E+03 0.441E+02 -.168E+03   -.246E+03 -.465E+02 0.151E+03   0.375E+02 0.239E+01 0.171E+02   -.964E-03 -.186E-01 0.128E+00
   0.209E+03 -.441E+02 -.168E+03   -.246E+03 0.465E+02 0.151E+03   0.375E+02 -.239E+01 0.171E+02   -.964E-03 0.186E-01 0.128E+00
   -.493E+02 -.137E+03 -.653E+03   0.541E+02 0.159E+03 0.677E+03   -.466E+01 -.223E+02 -.240E+02   0.515E-03 -.128E-01 0.965E-01
   -.493E+02 0.137E+03 -.653E+03   0.541E+02 -.159E+03 0.677E+03   -.466E+01 0.223E+02 -.240E+02   0.515E-03 0.128E-01 0.965E-01
   -.136E+03 0.221E+03 -.504E+03   0.154E+03 -.255E+03 0.507E+03   -.185E+02 0.342E+02 -.365E+01   -.619E-01 -.908E-01 0.268E+00
   -.136E+03 -.221E+03 -.504E+03   0.154E+03 0.255E+03 0.507E+03   -.185E+02 -.342E+02 -.365E+01   -.619E-01 0.908E-01 0.268E+00
   0.254E+03 0.207E+02 -.157E+03   -.294E+03 -.251E+02 0.130E+03   0.397E+02 0.448E+01 0.265E+02   0.641E-02 -.691E-01 0.209E+00
   0.254E+03 -.207E+02 -.157E+03   -.294E+03 0.251E+02 0.130E+03   0.397E+02 -.448E+01 0.265E+02   0.641E-02 0.691E-01 0.209E+00
   -.185E+03 -.536E+02 0.695E+02   0.216E+03 0.637E+02 -.112E+03   -.310E+02 -.100E+02 0.420E+02   -.204E-02 -.165E-01 0.145E+00
   -.185E+03 0.536E+02 0.695E+02   0.216E+03 -.637E+02 -.112E+03   -.310E+02 0.100E+02 0.420E+02   -.204E-02 0.165E-01 0.145E+00
   -.180E+03 -.466E+02 -.513E+02   0.212E+03 0.606E+02 0.170E+02   -.313E+02 -.141E+02 0.341E+02   -.226E-01 -.446E-01 0.179E+00
   -.180E+03 0.466E+02 -.513E+02   0.212E+03 -.606E+02 0.170E+02   -.313E+02 0.141E+02 0.341E+02   -.226E-01 0.446E-01 0.179E+00
   0.811E+02 0.779E-12 -.550E+03   -.578E+02 0.466E-12 0.559E+03   -.234E+02 0.000E+00 -.898E+01   0.118E+00 -.646E-12 0.326E+00
   0.289E+02 0.449E+02 -.373E+00   -.148E+02 -.894E+01 0.151E+02   -.141E+02 -.358E+02 -.150E+02   0.123E-02 -.247E-01 0.212E+00
   0.289E+02 -.449E+02 -.373E+00   -.148E+02 0.894E+01 0.151E+02   -.141E+02 0.358E+02 -.150E+02   0.123E-02 0.247E-01 0.212E+00
   -.802E+02 -.281E+02 -.745E+03   0.850E+02 0.844E+01 0.774E+03   -.472E+01 0.198E+02 -.297E+02   0.106E-01 -.692E-01 0.705E-01
   -.802E+02 0.281E+02 -.745E+03   0.850E+02 -.844E+01 0.774E+03   -.472E+01 -.198E+02 -.297E+02   0.106E-01 0.692E-01 0.705E-01
   -.433E+02 0.111E+03 -.699E+03   0.300E+02 -.805E+02 0.719E+03   0.134E+02 -.300E+02 -.204E+02   -.107E-01 -.777E-01 0.911E-01
   -.433E+02 -.111E+03 -.699E+03   0.300E+02 0.805E+02 0.719E+03   0.134E+02 0.300E+02 -.204E+02   -.107E-01 0.777E-01 0.911E-01
   -.234E+02 0.196E+02 0.152E+03   0.180E+02 -.148E+02 -.193E+03   0.540E+01 -.464E+01 0.408E+02   0.650E-02 -.377E-01 0.202E+00
   -.234E+02 -.196E+02 0.152E+03   0.180E+02 0.148E+02 -.193E+03   0.540E+01 0.464E+01 0.408E+02   0.650E-02 0.377E-01 0.202E+00
   -.518E+02 -.129E-11 0.461E+03   0.452E+02 0.140E-11 -.506E+03   0.652E+01 0.000E+00 0.438E+02   0.370E-01 0.310E-12 0.166E+00
   -.142E+03 -.207E+03 0.900E+03   0.157E+03 0.246E+03 -.926E+03   -.157E+02 -.388E+02 0.254E+02   -.348E-02 0.291E-01 0.184E-01
   -.142E+03 0.207E+03 0.900E+03   0.157E+03 -.246E+03 -.926E+03   -.157E+02 0.388E+02 0.254E+02   -.348E-02 -.291E-01 0.184E-01
   0.555E+00 0.324E+03 0.721E+03   0.614E+01 -.365E+03 -.725E+03   -.670E+01 0.411E+02 0.377E+01   0.151E-01 -.113E+00 0.944E-01
   0.555E+00 -.324E+03 0.721E+03   0.614E+01 0.365E+03 -.725E+03   -.670E+01 -.411E+02 0.377E+01   0.151E-01 0.113E+00 0.944E-01
   -.180E+03 -.105E+03 0.999E+03   0.213E+03 0.125E+03 -.103E+04   -.325E+02 -.194E+02 0.318E+02   0.100E+00 0.112E-01 -.312E-01
   -.180E+03 0.105E+03 0.999E+03   0.213E+03 -.125E+03 -.103E+04   -.325E+02 0.194E+02 0.318E+02   0.100E+00 -.112E-01 -.312E-01
   0.319E+03 -.728E+01 0.878E+03   -.364E+03 0.134E+02 -.896E+03   0.459E+02 -.607E+01 0.181E+02   -.998E-01 0.550E-02 -.233E-02
   0.319E+03 0.728E+01 0.878E+03   -.364E+03 -.134E+02 -.896E+03   0.459E+02 0.607E+01 0.181E+02   -.998E-01 -.550E-02 -.233E-02
   0.678E+02 0.170E+03 0.884E+03   -.879E+02 -.199E+03 -.912E+03   0.204E+02 0.291E+02 0.277E+02   -.313E-01 -.354E-01 0.605E-02
   0.678E+02 -.170E+03 0.884E+03   -.879E+02 0.199E+03 -.912E+03   0.204E+02 -.291E+02 0.277E+02   -.313E-01 0.354E-01 0.605E-02
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 -----------------------------------------------------------------------------------------------
   0.348E+01 0.493E-10 -.246E+03   0.128E-12 0.298E-12 0.313E-12   -.345E+01 0.000E+00 0.233E+03   -.353E-01 0.136E-11 0.123E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39561      8.02780      1.58720         0.048503      0.000000     -0.130877
      4.29925      8.02780      5.41900         0.003409      0.000000     -0.005940
      5.45114     12.98933      4.26381        -0.006496     -0.043244     -0.075988
      5.45114      3.06627      4.26381        -0.006496      0.043244     -0.075988
      1.03095      0.00000      4.64931         0.106866      0.000000      0.329243
      2.12565      0.00000     -0.23137        -0.010770      0.000000     -0.085519
      3.03097      5.62589      1.08124        -0.028930     -0.016581      0.034080
      3.03097     10.42971      1.08124        -0.028930      0.016581      0.034080
      9.54313     11.88232      2.78838        -0.085904      0.038896      0.081151
      9.54313      4.17328      2.78838        -0.085904     -0.038896      0.081151
      1.21156     11.87197      8.49480        -0.112369     -0.023282     -0.065394
      1.21156      4.18363      8.49480        -0.112369      0.023282     -0.065394
      7.65534      0.00000      9.17165         0.032812      0.000000      0.253347
      3.18937      8.02780      8.98195         0.033557      0.000000     -0.082851
      5.27885     12.89469      7.96616         0.247725     -0.025936      0.089022
      5.27885      3.16091      7.96616         0.247725      0.025936      0.089022
      8.43239     13.40434      7.28799        -0.296624     -0.092274      0.190042
      8.43239      2.65126      7.28799        -0.296624      0.092274      0.190042
      3.49201     10.83204      7.55805         0.087770      0.066796     -0.092589
      3.49201      5.22356      7.55805         0.087770     -0.066796     -0.092589
      9.41580      5.58926      0.52798        -0.135364     -0.411938     -0.215299
      9.41580     10.46634      0.52798        -0.135364      0.411938     -0.215299
      4.52984      2.72639      1.13474        -0.284305     -0.319857     -0.218509
      4.52984     13.32921      1.13474        -0.284305      0.319857     -0.218509
      1.05884      8.02780      5.38606         0.036514      0.000000      0.031608
      8.17926      8.02780      9.86557         0.110505      0.000000     -0.001582
      3.62010     14.34374      7.03804        -0.062360      0.112151     -0.023008
      3.62010      1.71186      7.03804        -0.062360     -0.112151     -0.023008
      6.86538      0.00000      4.69829        -0.073607      0.000000      0.049634
     -0.13487      0.00000      1.97603        -0.107990      0.000000     -0.046418
      5.56792      6.12005      3.60913         0.005440     -0.075050     -0.024285
      5.56792      9.93555      3.60913         0.005440      0.075050     -0.024285
      3.37593     11.62925      8.83888         0.000834     -0.040910      0.064588
      3.37593      4.42635      8.83888         0.000834      0.040910      0.064588
      8.87438     12.11432      7.97249        -0.022542      0.200636     -0.010695
      8.87438      3.94128      7.97249        -0.022542     -0.200636     -0.010695
      6.99235     13.27819      6.94369        -0.111528     -0.004872      0.011281
      6.99235      2.77741      6.94369        -0.111528      0.004872      0.011281
      8.54349     14.49737      8.35649         0.124433     -0.071172      0.088533
      8.54349      1.55823      8.35649         0.124433      0.071172      0.088533
      3.94501      9.44346      7.89256         0.003148      0.014378     -0.006794
      3.94501      6.61214      7.89256         0.003148     -0.014378     -0.006794
      2.13471     10.84073      6.95783        -0.088630     -0.015805      0.079271
      2.13471      5.21487      6.95783        -0.088630      0.015805      0.079271
      9.29146     13.72342      6.17974         0.125931      0.162497     -0.214308
      9.29146      2.33218      6.17974         0.125931     -0.162497     -0.214308
      4.52150     11.43523      6.69712         0.034369     -0.085633      0.017823
      4.52150      4.62037      6.69712         0.034369      0.085633      0.017823
      1.32680      8.02780      8.34967         0.000775      0.000000     -0.209763
      8.37486     10.89462      4.35869         0.076466      0.119116     -0.022427
      8.37486      5.16098      4.35869         0.076466     -0.119116     -0.022427
      1.44321     13.80010      9.08963         0.095073      0.040593      0.002798
      1.44321      2.25550      9.08963         0.095073     -0.040593      0.002798
      6.40397     11.25685      8.95988         0.109860      0.105541     -0.136203
      6.40397      4.79875      8.95988         0.109860     -0.105541     -0.136203
      1.58297     10.99322      3.93433         0.093571      0.119267      0.123486
      1.58297      5.06238      3.93433         0.093571     -0.119267      0.123486
      2.88457      8.02780      2.40171        -0.033893      0.000000      0.008787
      4.91452      3.94545      0.41507        -0.051738     -0.036990      0.006811
      4.91452     12.11015      0.41507        -0.051738      0.036990      0.006811
      0.07592      4.10230      0.76577         0.033417      0.014938      0.003592
      0.07592     11.95330      0.76577         0.033417     -0.014938      0.003592
      0.84527      6.13701     -0.34699         0.231089      0.168860     -0.158488
      0.84527      9.91859     -0.34699         0.231089     -0.168860     -0.158488
      8.05667      5.83597      0.05265        -0.216280      0.063721     -0.167244
      8.05667     10.21963      0.05265        -0.216280     -0.063721     -0.167244
      3.80071      1.76457      0.27932         0.218089      0.333020      0.365006
      3.80071     14.29103      0.27932         0.218089     -0.333020      0.365006
      5.72977      2.08132      1.76792        -0.050603      0.025952      0.087475
      5.72977     13.97428      1.76792        -0.050603     -0.025952      0.087475
      9.54417      6.14324      1.94908         0.082556      0.203586      0.558477
      9.54417      9.91236      1.94908         0.082556     -0.203586      0.558477
      3.60583      3.12955      2.31722        -0.016878     -0.000632      0.037280
      3.60583     12.92605      2.31722        -0.016878      0.000632      0.037280
      4.71552      8.02780     10.42687        -0.153416      0.000000     -0.076829
      6.25785      0.00000     10.66211        -0.005443      0.000000      0.315926
     -0.51715      0.00000     10.72410         0.151912      0.000000     -0.148513
      1.27499      2.51896      3.12480         0.043021     -0.032455     -0.286151
      1.27499     13.53664      3.12480         0.043021      0.032455     -0.286151
      5.52623     13.63204      9.84775         0.078988     -0.156678      0.148233
      5.52623      2.42356      9.84775         0.078988      0.156678      0.148233
      0.73017     10.58861     10.00454         0.042736      0.286567     -0.186222
      0.73017      5.46699     10.00454         0.042736     -0.286567     -0.186222
      7.94729      2.77222      2.81898         0.035714     -0.023663     -0.006307
      7.94729     13.28338      2.81898         0.035714      0.023663     -0.006307
      5.92701      0.00000      8.13535        -0.035063      0.000000     -0.251603
      1.20190      8.02780      7.31490         0.043555      0.000000      0.145833
      0.42181      8.02780      8.75107        -0.043651      0.000000      0.048428
      7.42828     10.72764      4.08856        -0.069084     -0.107131     -0.045411
      7.42828      5.32796      4.08856        -0.069084      0.107131     -0.045411
      8.75464      9.99684      4.31020         0.076626     -0.046878      0.061627
      8.75464      6.05876      4.31020         0.076626      0.046878      0.061627
      2.19982     14.18617      8.55642        -0.087724     -0.099678     -0.046375
      2.19982      1.86943      8.55642        -0.087724      0.099678     -0.046375
      0.60337     14.26435      8.81875        -0.026215      0.063356      0.044282
      0.60337      1.79125      8.81875        -0.026215     -0.063356      0.044282
      7.30851     11.23917      8.55102        -0.077910      0.075874      0.099207
      7.30851      4.81643      8.55102        -0.077910     -0.075874      0.099207
      6.02865     10.36447      8.86486         0.033362     -0.073988     -0.046147
      6.02865      5.69113      8.86486         0.033362      0.073988     -0.046147
      1.42758     10.15711      4.42637        -0.000142     -0.026392     -0.038724
      1.42758      5.89849      4.42637        -0.000142      0.026392     -0.038724
      1.99722     11.60701      4.56926        -0.077599     -0.121332     -0.111708
      1.99722      4.44859      4.56926        -0.077599      0.121332     -0.111708
      2.16472      8.02780      3.06461         0.073024      0.000000     -0.128481
      3.73970      8.02780      2.86960         0.054320      0.000000      0.007407
      4.67696      8.02780     11.40198        -0.035696      0.000000     -0.053762
      5.67864      8.02780     10.18902         0.107266      0.000000     -0.019055
      5.23144      0.00000      8.81818        -0.209762      0.000000     -0.137749
     -0.79671      0.00000     11.64987        -0.016620      0.000000      0.128447
      6.23976      0.00000     11.64063         0.087272      0.000000     -0.550213
      0.45569      0.00000     10.70168        -0.018347      0.000000     -0.012606
      2.21432      2.72670      2.68404        -0.126619     -0.082283      0.144081
      2.21432     13.32890      2.68404        -0.126619      0.082283      0.144081
      0.89866      1.77332      2.58679         0.056545      0.159916     -0.028106
      0.89866     14.28228      2.58679         0.056545     -0.159916     -0.028106
      6.02441     12.93822     10.32298        -0.112032      0.145434     -0.001969
      6.02441      3.11738     10.32298        -0.112032     -0.145434     -0.001969
      5.73163     14.53165     10.26130         0.097541      0.122275     -0.025815
      5.73163      1.52395     10.26130         0.097541     -0.122275     -0.025815
      0.01584      9.90899      9.97101        -0.187881     -0.238974      0.081289
      0.01584      6.14661      9.97101        -0.187881      0.238974      0.081289
      1.31161     10.38949     10.75512        -0.002356     -0.073140      0.122822
      1.31161      5.66611     10.75512        -0.002356      0.073140      0.122822
      8.30122      1.86092      2.71262         0.090655      0.015385     -0.054392
      8.30122     14.19468      2.71262         0.090655     -0.015385     -0.054392
      7.13727      2.71956      2.19307         0.057853      0.027723      0.027271
      7.13727     13.33604      2.19307         0.057853     -0.027723      0.027271
      7.22479      0.00000      5.93342         0.055091      0.000000     -0.086055
      5.43073      0.00000      7.28342         0.109479      0.000000      0.187218
 -----------------------------------------------------------------------------------
    total drift:                               -0.001242      0.000000     -0.050592


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.5730529267 eV

  energy  without entropy=     -670.5403763072  energy(sigma->0) =     -670.55671462
 
 d Force = 0.1958037E-01[ 0.154E-02, 0.376E-01]  d Energy = 0.1950557E-01 0.748E-04
 d Force = 0.2493321E+02[ 0.250E+02, 0.249E+02]  d Ewald  = 0.2493343E+02-0.224E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.4025774E-03  (-0.3455270E+01)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6246857 magnetization 

  free energy =  -0.662391291838E+03  energy without entropy=  -0.662356449007E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1123143E+00  (-0.1406122E+00)
 number of electron     559.9999949 magnetization 
 augmentation part       34.5882546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5021
  0.5021

  free energy =  -0.662503606110E+03  energy without entropy=  -0.662464487653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1888
 total energy-change (2. order) : 0.1271736E-01  (-0.9711625E-01)
 number of electron     559.9999948 magnetization 
 augmentation part       34.7096666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6012
  0.8338  0.3686

  free energy =  -0.662490888750E+03  energy without entropy=  -0.662478858234E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3412066E-01  (-0.6846572E-01)
 number of electron     559.9999947 magnetization 
 augmentation part       34.4839655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5237
  1.0865  0.2668  0.2177

  free energy =  -0.662525009410E+03  energy without entropy=  -0.662484120858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.5375735E-01  (-0.5189889E-01)
 number of electron     559.9999949 magnetization 
 augmentation part       34.6878050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8905
  2.1449  0.9111  0.3576  0.1483

  free energy =  -0.662471252064E+03  energy without entropy=  -0.662458348225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5601242E-02  (-0.7215820E-02)
 number of electron     559.9999949 magnetization 
 augmentation part       34.5622391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8381
  2.2303  0.9630  0.4262  0.4262  0.1448

  free energy =  -0.662476853305E+03  energy without entropy=  -0.662436466048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1353644E-01  (-0.3484848E-01)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6208911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8556
  2.4437  0.8844  0.8844  0.3881  0.3881  0.1450

  free energy =  -0.662463316868E+03  energy without entropy=  -0.662428087635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1072316E-02  (-0.4244736E-03)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6350206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9057
  2.5275  1.0473  1.0473  0.7565  0.4082  0.4082  0.1451

  free energy =  -0.662462244552E+03  energy without entropy=  -0.662430510569E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1092941E-02  (-0.2237999E-03)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6303969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9763
  2.5288  1.3747  1.3747  0.7889  0.7889  0.4047  0.4047  0.1451

  free energy =  -0.662461151611E+03  energy without entropy=  -0.662428020785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(  10)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.2625761E-03  (-0.2437580E-03)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6303969 magnetization 

  free energy =  -0.662460889035E+03  energy without entropy=  -0.662426195103E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.2326       2 -39.0627       3 -38.3845       4 -38.3845       5 -39.3720
       6 -37.6432       7 -37.0013       8 -37.0013       9 -41.6327      10 -41.6327
      11 -44.7702      12 -44.7702      13 -44.4919      14 -45.1743      15 -44.4505
      16 -44.4505      17 -99.7547      18 -99.7547      19-100.1488      20-100.1488
      21 -95.8092      22 -95.8092      23 -95.9020      24 -95.9020      25 -97.0653
      26 -98.1259      27 -98.0527      28 -98.0527      29 -99.2912      30 -96.2696
      31 -95.8392      32 -95.8392      33 -79.6763      34 -79.6763      35 -79.5254
      36 -79.5254      37 -79.4936      38 -79.4936      39 -79.6097      40 -79.6097
      41 -80.0719      42 -80.0719      43 -79.6702      44 -79.6702      45 -78.8568
      46 -78.8568      47 -79.6130      48 -79.6130      49 -79.9853      50 -77.9878
      51 -77.9878      52 -80.2239      53 -80.2239      54 -80.3014      55 -80.3014
      56 -78.4537      57 -78.4537      58 -77.7686      59 -75.3005      60 -75.3005
      61 -75.5990      62 -75.5990      63 -75.4004      64 -75.4004      65 -75.3763
      66 -75.3763      67 -75.4967      68 -75.4967      69 -75.6594      70 -75.6594
      71 -75.6664      72 -75.6664      73 -75.8173      74 -75.8173      75 -81.5280
      76 -79.1110      77 -81.4335      78 -77.4054      79 -77.4054      80 -80.2977
      81 -80.2977      82 -81.1874      83 -81.1874      84 -77.4056      85 -77.4056
      86 -80.6900      87 -42.3342      88 -43.4218      89 -41.1570      90 -41.1570
      91 -41.9157      92 -41.9157      93 -43.3645      94 -43.3645      95 -43.5463
      96 -43.5463      97 -43.5470      98 -43.5470      99 -44.1633     100 -44.1633
     101 -42.0334     102 -42.0334     103 -42.3893     104 -42.3893     105 -41.6480
     106 -41.7972     107 -45.2168     108 -44.6122     109 -44.4623     110 -45.2968
     111 -43.7876     112 -45.1691     113 -39.6958     114 -39.6958     115 -41.1352
     116 -41.1352     117 -44.2401     118 -44.2401     119 -43.1628     120 -43.1628
     121 -44.2483     122 -44.2483     123 -45.0455     124 -45.0455     125 -41.1824
     126 -41.1824     127 -40.1280     128 -40.1280     129 -42.9102     130 -44.0821
 
 
 
 E-fermi :  -1.7057     XC(G=0):  -4.2184     alpha+bet : -3.1975

 Fermi energy:        -1.7056833952

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0776      2.00000
      2     -31.8027      2.00000
      3     -31.1122      2.00000
      4     -31.1121      2.00000
      5     -30.3668      2.00000
      6     -29.9484      2.00000
      7     -29.7376      2.00000
      8     -29.7361      2.00000
      9     -28.6572      2.00000
     10     -28.6499      2.00000
     11     -28.0425      2.00000
     12     -28.0368      2.00000
     13     -26.0565      2.00000
     14     -26.0179      2.00000
     15     -25.7332      2.00000
     16     -25.7283      2.00000
     17     -25.4522      2.00000
     18     -25.0326      2.00000
     19     -25.0272      2.00000
     20     -24.8503      2.00000
     21     -24.8445      2.00000
     22     -24.8110      2.00000
     23     -24.7912      2.00000
     24     -24.6515      2.00000
     25     -24.6040      2.00000
     26     -24.5264      2.00000
     27     -24.4847      2.00000
     28     -24.3660      2.00000
     29     -24.2264      2.00000
     30     -24.2256      2.00000
     31     -24.2100      2.00000
     32     -24.2092      2.00000
     33     -24.1083      2.00000
     34     -24.1069      2.00000
     35     -24.0378      2.00000
     36     -24.0368      2.00000
     37     -23.8450      2.00000
     38     -23.8239      2.00000
     39     -23.7925      2.00000
     40     -23.7700      2.00000
     41     -23.1599      2.00000
     42     -23.1582      2.00000
     43     -23.0509      2.00000
     44     -22.6508      2.00000
     45     -22.6504      2.00000
     46     -22.4784      2.00000
     47     -22.0567      2.00000
     48     -22.0521      2.00000
     49     -21.8747      2.00000
     50     -21.8733      2.00000
     51     -20.1938      2.00000
     52     -20.1890      2.00000
     53     -20.1813      2.00000
     54     -20.1779      2.00000
     55     -20.1305      2.00000
     56     -20.1292      2.00000
     57     -20.0571      2.00000
     58     -20.0553      2.00000
     59     -19.9190      2.00000
     60     -19.9181      2.00000
     61     -19.7277      2.00000
     62     -19.7211      2.00000
     63     -19.3839      2.00000
     64     -17.7667      2.00000
     65     -17.6296      2.00000
     66     -17.5446      2.00000
     67     -16.6231      2.00000
     68     -16.0938      2.00000
     69     -15.7371      2.00000
     70     -15.6472      2.00000
     71     -15.6132      2.00000
     72     -15.5147      2.00000
     73     -15.3718      2.00000
     74     -15.3448      2.00000
     75     -15.0731      2.00000
     76     -15.0626      2.00000
     77     -14.6913      2.00000
     78     -14.6768      2.00000
     79     -14.6070      2.00000
     80     -14.6036      2.00000
     81     -14.5700      2.00000
     82     -14.5638      2.00000
     83     -14.3305      2.00000
     84     -14.2068      2.00000
     85     -14.0902      2.00000
     86     -14.0055      2.00000
     87     -13.9961      2.00000
     88     -13.9426      2.00000
     89     -13.8722      2.00000
     90     -13.8499      2.00000
     91     -13.7987      2.00000
     92     -13.6379      2.00000
     93     -13.6187      2.00000
     94     -13.5395      2.00000
     95     -13.5016      2.00000
     96     -13.4383      2.00000
     97     -13.3911      2.00000
     98     -13.3403      2.00000
     99     -13.3317      2.00000
    100     -13.2671      2.00000
    101     -13.2478      2.00000
    102     -13.1801      2.00000
    103     -13.1771      2.00000
    104     -13.1602      2.00000
    105     -12.9503      2.00000
    106     -12.9305      2.00000
    107     -12.7579      2.00000
    108     -12.7158      2.00000
    109     -12.6805      2.00000
    110     -12.3151      2.00000
    111     -12.0742      2.00000
    112     -11.9728      2.00000
    113     -11.7552      2.00000
    114     -11.6861      2.00000
    115     -11.6221      2.00000
    116     -11.5706      2.00000
    117     -11.5659      2.00000
    118     -11.5392      2.00000
    119     -11.3639      2.00000
    120     -11.3438      2.00000
    121     -11.1534      2.00000
    122     -11.1270      2.00000
    123     -11.1022      2.00000
    124     -10.8767      2.00000
    125     -10.7711      2.00000
    126     -10.7468      2.00000
    127     -10.6755      2.00000
    128     -10.6501      2.00000
    129     -10.6265      2.00000
    130     -10.5352      2.00000
    131     -10.5201      2.00000
    132     -10.4709      2.00000
    133     -10.2717      2.00000
    134     -10.2353      2.00000
    135     -10.2353      2.00000
    136     -10.1405      2.00000
    137     -10.0663      2.00000
    138      -9.9796      2.00000
    139      -9.8625      2.00000
    140      -9.7085      2.00000
    141      -9.6856      2.00000
    142      -9.6750      2.00000
    143      -9.6408      2.00000
    144      -9.6087      2.00000
    145      -9.5899      2.00000
    146      -9.5314      2.00000
    147      -9.3560      2.00000
    148      -9.3023      2.00000
    149      -9.1791      2.00000
    150      -9.1128      2.00000
    151      -9.1098      2.00000
    152      -8.8315      2.00000
    153      -8.7747      2.00000
    154      -8.6165      2.00000
    155      -8.5806      2.00000
    156      -8.5098      2.00000
    157      -8.4120      2.00000
    158      -8.4034      2.00000
    159      -8.3061      2.00000
    160      -8.2377      2.00000
    161      -8.2248      2.00000
    162      -8.1666      2.00000
    163      -8.0905      2.00000
    164      -8.0830      2.00000
    165      -8.0090      2.00000
    166      -7.9513      2.00000
    167      -7.9431      2.00000
    168      -7.9166      2.00000
    169      -7.8936      2.00000
    170      -7.8895      2.00000
    171      -7.8350      2.00000
    172      -7.8310      2.00000
    173      -7.7931      2.00000
    174      -7.7196      2.00000
    175      -7.6918      2.00000
    176      -7.6316      2.00000
    177      -7.6077      2.00000
    178      -7.5872      2.00000
    179      -7.5714      2.00000
    180      -7.4489      2.00000
    181      -7.4260      2.00000
    182      -7.3908      2.00000
    183      -7.3326      2.00000
    184      -7.2941      2.00000
    185      -7.2472      2.00000
    186      -7.1972      2.00000
    187      -7.1867      2.00000
    188      -7.1316      2.00000
    189      -7.1192      2.00000
    190      -7.1027      2.00000
    191      -7.0969      2.00000
    192      -7.0697      2.00000
    193      -6.9846      2.00000
    194      -6.9643      2.00000
    195      -6.8740      2.00000
    196      -6.8607      2.00000
    197      -6.8099      2.00000
    198      -6.7071      2.00000
    199      -6.6892      2.00000
    200      -6.6692      2.00000
    201      -6.5928      2.00000
    202      -6.5912      2.00000
    203      -6.5785      2.00000
    204      -6.4877      2.00000
    205      -6.4520      2.00000
    206      -6.4111      2.00000
    207      -6.3931      2.00000
    208      -6.3548      2.00000
    209      -6.3155      2.00000
    210      -6.2761      2.00000
    211      -6.2610      2.00000
    212      -6.2033      2.00000
    213      -6.1515      2.00000
    214      -6.1242      2.00000
    215      -6.0886      2.00000
    216      -6.0559      2.00000
    217      -5.9778      2.00000
    218      -5.8913      2.00000
    219      -5.8430      2.00000
    220      -5.8163      2.00000
    221      -5.7453      2.00000
    222      -5.7235      2.00000
    223      -5.6948      2.00000
    224      -5.6165      2.00000
    225      -5.5806      2.00000
    226      -5.5202      2.00000
    227      -5.4918      2.00000
    228      -5.4625      2.00000
    229      -5.2162      2.00000
    230      -5.1906      2.00000
    231      -5.0959      2.00000
    232      -5.0457      2.00000
    233      -5.0258      2.00000
    234      -4.9710      2.00000
    235      -4.7338      2.00000
    236      -4.7070      2.00000
    237      -4.6687      2.00000
    238      -4.6320      2.00000
    239      -4.6046      2.00000
    240      -4.5666      2.00000
    241      -4.5357      2.00000
    242      -4.2597      2.00000
    243      -4.2369      2.00000
    244      -4.2211      2.00000
    245      -4.1855      2.00000
    246      -4.1045      2.00000
    247      -4.0641      2.00000
    248      -4.0461      2.00000
    249      -4.0296      2.00000
    250      -3.9577      2.00000
    251      -3.9555      2.00000
    252      -3.9404      2.00000
    253      -3.9298      2.00000
    254      -3.8579      2.00000
    255      -3.8133      2.00000
    256      -3.7941      2.00000
    257      -3.7161      2.00000
    258      -3.6885      2.00000
    259      -3.6755      2.00000
    260      -3.6728      2.00000
    261      -3.6617      2.00000
    262      -3.6447      2.00000
    263      -3.6128      2.00000
    264      -3.5570      2.00000
    265      -3.5430      2.00000
    266      -3.5274      2.00000
    267      -3.4364      2.00000
    268      -3.3106      2.00000
    269      -2.2335      2.00000
    270      -2.1755      2.00000
    271      -2.1601      2.00000
    272      -2.1323      2.00000
    273      -2.0069      2.00000
    274      -1.9892      2.00000
    275      -1.8792      2.00000
    276      -1.8618      1.99999
    277      -1.8446      1.99991
    278      -1.7870      1.97856
    279      -1.7826      1.97031
    280      -1.7398      1.66516
    281      -1.6934      0.72747
    282      -0.9469      0.00000
    283      -0.2401      0.00000
    284       0.1542      0.00000
    285       0.2549      0.00000
    286       0.5588      0.00000
    287       0.6762      0.00000
    288       0.6958      0.00000
    289       0.7100      0.00000
    290       1.0462      0.00000
    291       1.2110      0.00000
    292       1.4029      0.00000
    293       1.5566      0.00000
    294       1.5849      0.00000
    295       1.6855      0.00000
    296       1.8832      0.00000
    297       1.9525      0.00000
    298       2.0098      0.00000
    299       2.0532      0.00000
    300       2.1453      0.00000
    301       2.1885      0.00000
    302       2.3138      0.00000
    303       2.3229      0.00000
    304       2.3437      0.00000
    305       2.4173      0.00000
    306       2.5102      0.00000
    307       2.5264      0.00000
    308       2.6115      0.00000
    309       2.6368      0.00000
    310       2.6705      0.00000
    311       2.7206      0.00000
    312       2.7454      0.00000
    313       2.8241      0.00000
    314       2.8485      0.00000
    315       2.9073      0.00000
    316       2.9783      0.00000
    317       3.0289      0.00000
    318       3.0403      0.00000
    319       3.0750      0.00000
    320       3.0858      0.00000
    321       3.1157      0.00000
    322       3.1871      0.00000
    323       3.2048      0.00000
    324       3.2715      0.00000
    325       3.3004      0.00000
    326       3.3226      0.00000
    327       3.3742      0.00000
    328       3.4530      0.00000
    329       3.4876      0.00000
    330       3.5053      0.00000
    331       3.5253      0.00000
    332       3.5734      0.00000
    333       3.5864      0.00000
    334       3.6311      0.00000
    335       3.6445      0.00000
    336       3.6903      0.00000
    337       3.7258      0.00000
    338       3.7613      0.00000
    339       3.7644      0.00000
    340       3.8336      0.00000
    341       3.8519      0.00000
    342       3.8774      0.00000
    343       3.8790      0.00000
    344       3.9569      0.00000
    345       3.9851      0.00000
    346       4.0350      0.00000
    347       4.0748      0.00000
    348       4.0792      0.00000
    349       4.1125      0.00000
    350       4.1927      0.00000
    351       4.1965      0.00000
    352       4.2125      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0776      2.00000
      2     -31.8027      2.00000
      3     -31.1122      2.00000
      4     -31.1121      2.00000
      5     -30.3668      2.00000
      6     -29.9484      2.00000
      7     -29.7376      2.00000
      8     -29.7361      2.00000
      9     -28.6571      2.00000
     10     -28.6498      2.00000
     11     -28.0426      2.00000
     12     -28.0369      2.00000
     13     -26.0565      2.00000
     14     -26.0179      2.00000
     15     -25.7332      2.00000
     16     -25.7283      2.00000
     17     -25.4522      2.00000
     18     -25.0327      2.00000
     19     -25.0274      2.00000
     20     -24.8463      2.00000
     21     -24.8419      2.00000
     22     -24.8163      2.00000
     23     -24.7948      2.00000
     24     -24.6499      2.00000
     25     -24.6024      2.00000
     26     -24.5258      2.00000
     27     -24.4842      2.00000
     28     -24.3660      2.00000
     29     -24.2264      2.00000
     30     -24.2256      2.00000
     31     -24.2097      2.00000
     32     -24.2090      2.00000
     33     -24.1095      2.00000
     34     -24.1081      2.00000
     35     -24.0370      2.00000
     36     -24.0360      2.00000
     37     -23.8452      2.00000
     38     -23.8243      2.00000
     39     -23.7926      2.00000
     40     -23.7700      2.00000
     41     -23.1599      2.00000
     42     -23.1583      2.00000
     43     -23.0509      2.00000
     44     -22.6508      2.00000
     45     -22.6503      2.00000
     46     -22.4783      2.00000
     47     -22.0734      2.00000
     48     -22.0687      2.00000
     49     -21.8557      2.00000
     50     -21.8545      2.00000
     51     -20.1939      2.00000
     52     -20.1889      2.00000
     53     -20.1801      2.00000
     54     -20.1768      2.00000
     55     -20.1304      2.00000
     56     -20.1291      2.00000
     57     -20.0568      2.00000
     58     -20.0550      2.00000
     59     -19.9239      2.00000
     60     -19.9228      2.00000
     61     -19.7278      2.00000
     62     -19.7212      2.00000
     63     -19.3839      2.00000
     64     -17.7673      2.00000
     65     -17.6301      2.00000
     66     -17.5444      2.00000
     67     -16.6229      2.00000
     68     -16.0935      2.00000
     69     -15.7377      2.00000
     70     -15.6471      2.00000
     71     -15.6131      2.00000
     72     -15.5148      2.00000
     73     -15.3722      2.00000
     74     -15.3449      2.00000
     75     -15.0730      2.00000
     76     -15.0614      2.00000
     77     -14.6885      2.00000
     78     -14.6753      2.00000
     79     -14.6059      2.00000
     80     -14.6026      2.00000
     81     -14.5702      2.00000
     82     -14.5639      2.00000
     83     -14.3256      2.00000
     84     -14.2092      2.00000
     85     -14.0569      2.00000
     86     -14.0352      2.00000
     87     -13.9975      2.00000
     88     -13.9425      2.00000
     89     -13.8722      2.00000
     90     -13.8503      2.00000
     91     -13.8072      2.00000
     92     -13.6409      2.00000
     93     -13.6148      2.00000
     94     -13.5383      2.00000
     95     -13.5022      2.00000
     96     -13.4387      2.00000
     97     -13.3903      2.00000
     98     -13.3399      2.00000
     99     -13.3317      2.00000
    100     -13.2678      2.00000
    101     -13.2476      2.00000
    102     -13.1800      2.00000
    103     -13.1773      2.00000
    104     -13.1599      2.00000
    105     -12.9216      2.00000
    106     -12.9027      2.00000
    107     -12.7951      2.00000
    108     -12.7499      2.00000
    109     -12.6652      2.00000
    110     -12.3181      2.00000
    111     -12.0449      2.00000
    112     -12.0197      2.00000
    113     -11.7583      2.00000
    114     -11.6885      2.00000
    115     -11.6826      2.00000
    116     -11.6556      2.00000
    117     -11.5185      2.00000
    118     -11.4836      2.00000
    119     -11.3339      2.00000
    120     -11.3051      2.00000
    121     -11.1431      2.00000
    122     -11.1311      2.00000
    123     -11.0962      2.00000
    124     -10.8811      2.00000
    125     -10.7881      2.00000
    126     -10.7701      2.00000
    127     -10.6478      2.00000
    128     -10.5432      2.00000
    129     -10.5206      2.00000
    130     -10.5126      2.00000
    131     -10.5124      2.00000
    132     -10.4450      2.00000
    133     -10.2783      2.00000
    134     -10.2352      2.00000
    135     -10.2264      2.00000
    136     -10.1391      2.00000
    137     -10.0610      2.00000
    138     -10.0597      2.00000
    139      -9.9759      2.00000
    140      -9.9488      2.00000
    141      -9.8600      2.00000
    142      -9.7081      2.00000
    143      -9.6836      2.00000
    144      -9.6617      2.00000
    145      -9.6577      2.00000
    146      -9.4889      2.00000
    147      -9.3515      2.00000
    148      -9.0664      2.00000
    149      -9.0518      2.00000
    150      -8.9748      2.00000
    151      -8.9413      2.00000
    152      -8.8642      2.00000
    153      -8.8268      2.00000
    154      -8.5397      2.00000
    155      -8.5235      2.00000
    156      -8.4420      2.00000
    157      -8.4298      2.00000
    158      -8.3907      2.00000
    159      -8.3905      2.00000
    160      -8.2745      2.00000
    161      -8.2047      2.00000
    162      -8.1929      2.00000
    163      -8.1539      2.00000
    164      -8.1426      2.00000
    165      -8.1189      2.00000
    166      -8.0393      2.00000
    167      -7.9630      2.00000
    168      -7.9406      2.00000
    169      -7.9269      2.00000
    170      -7.8758      2.00000
    171      -7.7939      2.00000
    172      -7.7131      2.00000
    173      -7.7117      2.00000
    174      -7.6917      2.00000
    175      -7.6799      2.00000
    176      -7.6408      2.00000
    177      -7.6251      2.00000
    178      -7.5430      2.00000
    179      -7.4964      2.00000
    180      -7.4790      2.00000
    181      -7.4540      2.00000
    182      -7.4249      2.00000
    183      -7.3403      2.00000
    184      -7.2691      2.00000
    185      -7.2631      2.00000
    186      -7.2065      2.00000
    187      -7.2035      2.00000
    188      -7.1416      2.00000
    189      -7.1380      2.00000
    190      -7.0960      2.00000
    191      -7.0925      2.00000
    192      -7.0682      2.00000
    193      -7.0026      2.00000
    194      -6.9936      2.00000
    195      -6.8663      2.00000
    196      -6.8529      2.00000
    197      -6.8083      2.00000
    198      -6.7036      2.00000
    199      -6.6814      2.00000
    200      -6.6705      2.00000
    201      -6.5944      2.00000
    202      -6.5867      2.00000
    203      -6.5752      2.00000
    204      -6.4878      2.00000
    205      -6.4426      2.00000
    206      -6.4162      2.00000
    207      -6.3941      2.00000
    208      -6.3795      2.00000
    209      -6.3074      2.00000
    210      -6.3029      2.00000
    211      -6.2267      2.00000
    212      -6.2016      2.00000
    213      -6.1597      2.00000
    214      -6.1131      2.00000
    215      -6.1013      2.00000
    216      -6.0551      2.00000
    217      -5.9534      2.00000
    218      -5.8805      2.00000
    219      -5.8470      2.00000
    220      -5.8184      2.00000
    221      -5.7617      2.00000
    222      -5.7358      2.00000
    223      -5.7036      2.00000
    224      -5.6164      2.00000
    225      -5.5789      2.00000
    226      -5.5215      2.00000
    227      -5.4566      2.00000
    228      -5.4387      2.00000
    229      -5.2202      2.00000
    230      -5.1904      2.00000
    231      -5.0969      2.00000
    232      -5.0343      2.00000
    233      -5.0144      2.00000
    234      -4.9673      2.00000
    235      -4.7593      2.00000
    236      -4.7294      2.00000
    237      -4.6945      2.00000
    238      -4.6917      2.00000
    239      -4.6027      2.00000
    240      -4.5723      2.00000
    241      -4.5346      2.00000
    242      -4.2589      2.00000
    243      -4.2516      2.00000
    244      -4.1821      2.00000
    245      -4.1376      2.00000
    246      -4.0910      2.00000
    247      -4.0592      2.00000
    248      -4.0506      2.00000
    249      -4.0365      2.00000
    250      -3.9702      2.00000
    251      -3.9639      2.00000
    252      -3.9472      2.00000
    253      -3.9273      2.00000
    254      -3.8375      2.00000
    255      -3.8111      2.00000
    256      -3.8105      2.00000
    257      -3.7449      2.00000
    258      -3.7125      2.00000
    259      -3.6899      2.00000
    260      -3.6828      2.00000
    261      -3.6651      2.00000
    262      -3.6651      2.00000
    263      -3.6130      2.00000
    264      -3.5481      2.00000
    265      -3.5448      2.00000
    266      -3.5161      2.00000
    267      -3.4429      2.00000
    268      -3.3129      2.00000
    269      -2.2309      2.00000
    270      -2.1695      2.00000
    271      -2.1508      2.00000
    272      -2.1359      2.00000
    273      -1.9907      2.00000
    274      -1.9740      2.00000
    275      -1.8808      2.00000
    276      -1.8623      1.99999
    277      -1.8557      1.99998
    278      -1.7920      1.98534
    279      -1.7828      1.97082
    280      -1.7425      1.70247
    281      -1.4823      0.00000
    282      -0.8035      0.00000
    283      -0.3334      0.00000
    284      -0.1091      0.00000
    285      -0.0829      0.00000
    286       0.4612      0.00000
    287       0.6579      0.00000
    288       0.7622      0.00000
    289       1.0691      0.00000
    290       1.1135      0.00000
    291       1.3399      0.00000
    292       1.5048      0.00000
    293       1.5446      0.00000
    294       1.6073      0.00000
    295       1.7364      0.00000
    296       1.7452      0.00000
    297       1.9416      0.00000
    298       1.9905      0.00000
    299       2.0778      0.00000
    300       2.1933      0.00000
    301       2.2506      0.00000
    302       2.2890      0.00000
    303       2.3699      0.00000
    304       2.4248      0.00000
    305       2.5017      0.00000
    306       2.5113      0.00000
    307       2.5418      0.00000
    308       2.6340      0.00000
    309       2.7016      0.00000
    310       2.7306      0.00000
    311       2.7692      0.00000
    312       2.8209      0.00000
    313       2.8525      0.00000
    314       2.9122      0.00000
    315       2.9284      0.00000
    316       2.9973      0.00000
    317       3.0299      0.00000
    318       3.0423      0.00000
    319       3.0503      0.00000
    320       3.0987      0.00000
    321       3.1355      0.00000
    322       3.1538      0.00000
    323       3.2257      0.00000
    324       3.2510      0.00000
    325       3.2629      0.00000
    326       3.3187      0.00000
    327       3.3794      0.00000
    328       3.3930      0.00000
    329       3.4545      0.00000
    330       3.4733      0.00000
    331       3.5225      0.00000
    332       3.5445      0.00000
    333       3.5716      0.00000
    334       3.5829      0.00000
    335       3.6008      0.00000
    336       3.6188      0.00000
    337       3.6445      0.00000
    338       3.7043      0.00000
    339       3.7351      0.00000
    340       3.8197      0.00000
    341       3.8384      0.00000
    342       3.8542      0.00000
    343       3.8595      0.00000
    344       3.8791      0.00000
    345       3.8925      0.00000
    346       3.9523      0.00000
    347       3.9811      0.00000
    348       4.0053      0.00000
    349       4.0417      0.00000
    350       4.0709      0.00000
    351       4.0970      0.00000
    352       4.1674      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.653  -0.271  -0.000  -0.003   0.003  -0.000  -0.003   0.003
 -0.271  -1.881  -0.000  -0.003   0.005  -0.000  -0.003   0.005
 -0.000  -0.000 -17.236  -0.000  -0.000 -16.972  -0.000  -0.000
 -0.003  -0.003  -0.000 -17.250  -0.005  -0.000 -16.985  -0.005
  0.003   0.005  -0.000  -0.005 -17.249  -0.000  -0.005 -16.985
 -0.000  -0.000 -16.972  -0.000  -0.000 -16.706  -0.000  -0.000
 -0.003  -0.003  -0.000 -16.985  -0.005  -0.000 -16.718  -0.004
  0.003   0.005  -0.000  -0.005 -16.985  -0.000  -0.004 -16.718
 -0.000  -0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.003  -0.000  -0.000
 -0.003  -0.001   0.000  -0.004  -0.003   0.000  -0.004  -0.003
 -0.004  -0.001  -0.000   0.004  -0.003  -0.000   0.004  -0.002
 -0.005  -0.001   0.000   0.001   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.053   0.077   0.000   0.054  -0.078   0.000   0.000   0.002   0.003   0.004
 -0.006   0.207   0.000   0.078  -0.211   0.000  -0.049   0.164   0.000   0.000  -0.008  -0.012  -0.011
  0.000   0.000   3.785   0.000   0.000  -1.692   0.000   0.000  -0.068   0.056   0.000   0.000   0.000
 -0.053   0.078   0.000   2.813  -0.405   0.000  -0.875   0.348   0.000   0.000   0.016  -0.018  -0.041
  0.077  -0.211   0.000  -0.405   2.843   0.000   0.347  -0.903   0.000   0.000   0.037  -0.021  -0.012
  0.000   0.000  -1.692   0.000   0.000   1.612   0.000   0.000   0.054  -0.044   0.000   0.000   0.000
  0.054  -0.049   0.000  -0.875   0.347   0.000   0.946  -0.292   0.000   0.000  -0.007   0.010   0.036
 -0.078   0.164   0.000   0.348  -0.903   0.000  -0.292   0.971   0.000   0.000  -0.028   0.022   0.003
  0.000   0.000  -0.068   0.000   0.000   0.054   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.056   0.000   0.000  -0.044   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.008   0.000   0.016   0.037   0.000  -0.007  -0.028   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.012   0.000  -0.018  -0.021   0.000   0.010   0.022   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.041  -0.012   0.000   0.036   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196458
  Edisp (eV):   -8.18612

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88841.31906 87884.33210-99432.67113    -0.00000    -0.00000   296.90707
  Hartree 98011.88237 97711.65917-86056.50056     0.00000    -0.00000   193.88070
  E(xc)   -2500.73354 -2504.46421 -2505.82052    -0.00000    -0.00000     0.50693
  Local  ************************177765.12614    -0.00000     0.00000  -455.73742
  n-local  -661.59376  -680.74223  -683.61590    -0.00000     0.00000    -2.63064
  augment   150.33861   159.40280   161.90934     0.00000    -0.00000    -1.70453
  Kinetic 10100.67707 10288.15578 10283.62328    -0.00000    -0.00000   -29.67129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.44626    -8.49375    -6.82911     0.00000    -0.00000     0.13607
  -------------------------------------------------------------------------------------
  Total     -13.00349     0.67351    -6.13054     0.00000     0.00000     1.68688
  in kB      -5.65447     0.29287    -2.66582     0.00000     0.00000     0.73353
  external pressure =       -2.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.203E+03 0.598E-11 0.752E+03   -.201E+03 0.117E-12 -.754E+03   -.197E+01 0.000E+00 0.124E+01   0.113E-02 -.455E-13 0.184E-02
   -.136E+03 0.363E-11 -.364E+02   0.138E+03 -.313E-11 0.337E+02   -.140E+01 0.000E+00 0.262E+01   -.332E-02 0.132E-12 0.248E-01
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   -.309E+02 -.968E+01 0.737E+02   0.357E+02 0.866E+01 -.758E+02   -.488E+01 0.110E+01 0.217E+01   -.630E-03 0.412E-03 0.362E-03
   0.238E+02 0.600E+02 0.109E+03   -.267E+02 -.655E+02 -.113E+03   0.295E+01 0.564E+01 0.413E+01   -.103E-02 -.638E-03 0.666E-04
   0.238E+02 -.600E+02 0.109E+03   -.267E+02 0.655E+02 -.113E+03   0.295E+01 -.564E+01 0.413E+01   -.103E-02 0.638E-03 0.666E-04
   -.371E+02 0.627E+02 -.186E+03   0.412E+02 -.688E+02 0.190E+03   -.421E+01 0.611E+01 -.386E+01   0.445E-03 0.454E-03 -.329E-03
   -.371E+02 -.627E+02 -.186E+03   0.412E+02 0.688E+02 0.190E+03   -.421E+01 -.611E+01 -.386E+01   0.445E-03 -.454E-03 -.329E-03
   0.773E+01 -.355E+02 -.163E+03   -.645E+01 0.416E+02 0.166E+03   -.119E+01 -.611E+01 -.273E+01   0.427E-03 0.220E-03 -.489E-03
   0.773E+01 0.355E+02 -.163E+03   -.645E+01 -.416E+02 0.166E+03   -.119E+01 0.611E+01 -.273E+01   0.427E-03 -.220E-03 -.489E-03
   0.613E+02 0.519E+02 -.126E+03   -.670E+02 -.572E+02 0.125E+03   0.570E+01 0.528E+01 0.310E+00   -.752E-03 -.638E-03 0.453E-03
   0.613E+02 -.519E+02 -.126E+03   -.670E+02 0.572E+02 0.125E+03   0.570E+01 -.528E+01 0.310E+00   -.752E-03 0.638E-03 0.453E-03
   -.460E+02 0.179E+02 -.204E+03   0.510E+02 -.195E+02 0.211E+03   -.508E+01 0.152E+01 -.646E+01   -.389E-03 -.855E-03 0.731E-03
   -.460E+02 -.179E+02 -.204E+03   0.510E+02 0.195E+02 0.211E+03   -.508E+01 -.152E+01 -.646E+01   -.389E-03 0.855E-03 0.731E-03
   -.222E+02 0.784E+02 0.771E+02   0.251E+02 -.856E+02 -.780E+02   -.289E+01 0.733E+01 0.833E+00   -.436E-03 -.184E-03 0.727E-03
   -.222E+02 -.784E+02 0.771E+02   0.251E+02 0.856E+02 -.780E+02   -.289E+01 -.733E+01 0.833E+00   -.436E-03 0.184E-03 0.727E-03
   0.277E+02 0.355E+01 0.124E+03   -.331E+02 -.383E+01 -.129E+03   0.534E+01 0.263E+00 0.420E+01   -.665E-03 -.469E-03 -.280E-03
   0.277E+02 -.355E+01 0.124E+03   -.331E+02 0.383E+01 -.129E+03   0.534E+01 -.263E+00 0.420E+01   -.665E-03 0.469E-03 -.280E-03
   -.812E+01 0.198E-12 -.422E+02   0.973E+01 -.115E-12 0.467E+02   -.160E+01 0.000E+00 -.481E+01   0.368E-03 -.926E-13 0.288E-02
   0.486E+02 -.701E-12 0.216E+02   -.528E+02 -.239E-12 -.289E+02   0.414E+01 0.000E+00 0.715E+01   0.401E-03 -.950E-13 0.256E-02
 -----------------------------------------------------------------------------------------------
   0.157E+00 0.345E-10 -.233E+03   -.774E-12 0.493E-13 -.268E-11   -.131E+00 0.000E+00 0.233E+03   -.183E-01 0.986E-12 0.362E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39835      8.02780      1.57562         0.037266      0.000000     -0.107334
      4.30020      8.02780      5.41714        -0.001125      0.000000     -0.015557
      5.45833     12.98381      4.26935        -0.011526     -0.043635     -0.104657
      5.45833      3.07179      4.26935        -0.011526      0.043635     -0.104657
      1.02006      0.00000      4.64747         0.114525      0.000000      0.324151
      2.11576      0.00000     -0.24611         0.005892      0.000000     -0.072988
      3.03299      5.62619      1.07999        -0.025538     -0.012281      0.046218
      3.03299     10.42941      1.07999        -0.025538      0.012281      0.046218
      9.54308     11.87865      2.78778        -0.073812      0.032891      0.089306
      9.54308      4.17695      2.78778        -0.073812     -0.032891      0.089306
      1.20363     11.86975      8.49038        -0.078342     -0.020011     -0.048734
      1.20363      4.18585      8.49038        -0.078342      0.020011     -0.048734
      7.65744      0.00000      9.18242         0.012070      0.000000      0.254872
      3.19311      8.02780      8.96779        -0.051432      0.000000      0.024875
      5.27450     12.90839      7.97094         0.229264     -0.059986      0.076784
      5.27450      3.14721      7.97094         0.229264      0.059986      0.076784
      8.42794     13.41158      7.29255        -0.022298      0.073984     -0.183804
      8.42794      2.64402      7.29255        -0.022298     -0.073984     -0.183804
      3.49466     10.83309      7.55731        -0.096302      0.091391     -0.015048
      3.49466      5.22251      7.55731        -0.096302     -0.091391     -0.015048
      9.41743      5.59181      0.52648         0.004260     -0.292838     -0.165649
      9.41743     10.46379      0.52648         0.004260      0.292838     -0.165649
      4.51924      2.72274      1.14048         0.057133     -0.031248      0.076350
      4.51924     13.33286      1.14048         0.057133      0.031248      0.076350
      1.06006      8.02780      5.38441         0.037928      0.000000      0.000768
      8.17958      8.02780      9.86172         0.120563      0.000000      0.006950
      3.60246     14.33913      7.03331        -0.010237      0.130281     -0.007679
      3.60246      1.71647      7.03331        -0.010237     -0.130281     -0.007679
      6.84862      0.00000      4.69906        -0.023370      0.000000      0.180196
     -0.13272      0.00000      1.97027        -0.122768      0.000000     -0.050062
      5.57253      6.12521      3.60837         0.006853     -0.081332     -0.026398
      5.57253      9.93039      3.60837         0.006853      0.081332     -0.026398
      3.37475     11.62522      8.84233         0.034051     -0.048034      0.012985
      3.37475      4.43038      8.84233         0.034051      0.048034      0.012985
      8.86563     12.11824      7.97131         0.009756      0.205879     -0.004163
      8.86563      3.93736      7.97131         0.009756     -0.205879     -0.004163
      6.98927     13.28860      6.94170        -0.123568      0.024945      0.072635
      6.98927      2.76700      6.94170        -0.123568     -0.024945      0.072635
      8.54399     14.50300      8.36728         0.113590     -0.210854     -0.049712
      8.54399      1.55260      8.36728         0.113590      0.210854     -0.049712
      3.94813      9.44337      7.88946         0.021774      0.071771     -0.064189
      3.94813      6.61223      7.88946         0.021774     -0.071771     -0.064189
      2.13300     10.84233      6.95931         0.024275     -0.033589      0.092184
      2.13300      5.21327      6.95931         0.024275      0.033589      0.092184
      9.29069     13.73174      6.17588        -0.138365      0.080708      0.206545
      9.29069      2.32386      6.17588        -0.138365     -0.080708      0.206545
      4.52105     11.43990      6.69755         0.070199     -0.068406      0.013400
      4.52105      4.61570      6.69755         0.070199      0.068406      0.013400
      1.32554      8.02780      8.34121         0.053165      0.000000      0.026421
      8.37601     10.89310      4.36019         0.045459      0.071764     -0.025018
      8.37601      5.16250      4.36019         0.045459     -0.071764     -0.025018
      1.44491     13.79858      9.09141        -0.056767     -0.011956      0.047454
      1.44491      2.25702      9.09141        -0.056767      0.011956      0.047454
      6.41019     11.26823      8.95272         0.002575      0.043141     -0.110636
      6.41019      4.78737      8.95272         0.002575     -0.043141     -0.110636
      1.58349     10.99112      3.93266         0.021667      0.055872     -0.011793
      1.58349      5.06448      3.93266         0.021667     -0.055872     -0.011793
      2.88570      8.02780      2.39673         0.064527      0.000000     -0.051252
      4.90347      3.94053      0.41581        -0.050366     -0.044831     -0.002068
      4.90347     12.11507      0.41581        -0.050366      0.044831     -0.002068
      0.08051      4.10089      0.76695        -0.017976      0.204858     -0.017114
      0.08051     11.95471      0.76695        -0.017976     -0.204858     -0.017114
      0.85665      6.14067     -0.34778        -0.025172      0.055909      0.031731
      0.85665      9.91493     -0.34778        -0.025172     -0.055909      0.031731
      8.05661      5.83920      0.04271         0.006651      0.021533     -0.064133
      8.05661     10.21640      0.04271         0.006651     -0.021533     -0.064133
      3.78920      1.76762      0.29604        -0.014020      0.003034      0.089094
      3.78920     14.28798      0.29604        -0.014020     -0.003034      0.089094
      5.72469      2.08165      1.77142        -0.105775      0.028895      0.046843
      5.72469     13.97395      1.77142        -0.105775     -0.028895      0.046843
      9.54441      6.15055      1.95792         0.015639      0.036076      0.176199
      9.54441      9.90505      1.95792         0.015639     -0.036076      0.176199
      3.60538      3.13014      2.32687        -0.043281      0.020744      0.072339
      3.60538     12.92546      2.32687        -0.043281     -0.020744      0.072339
      4.70705      8.02780     10.42245        -0.028691      0.000000     -0.094986
      6.26975      0.00000     10.66778        -0.031015      0.000000     -0.006116
     -0.50701      0.00000     10.73845         0.132973      0.000000      0.095489
      1.27481      2.51686      3.12069        -0.080889     -0.044609     -0.193731
      1.27481     13.53874      3.12069        -0.080889      0.044609     -0.193731
      5.52516     13.64073      9.85646        -0.007070      0.018306      0.057945
      5.52516      2.41487      9.85646        -0.007070     -0.018306      0.057945
      0.72410     10.59227     10.00502        -0.072236      0.045582     -0.057499
      0.72410      5.46333     10.00502        -0.072236     -0.045582     -0.057499
      7.94701      2.77376      2.81466         0.243283     -0.097523      0.114404
      7.94701     13.28184      2.81466         0.243283      0.097523      0.114404
      5.92741      0.00000      8.13440        -0.098220      0.000000      0.022568
      1.20556      8.02780      7.31391        -0.011910      0.000000     -0.039530
      0.42114      8.02780      8.74498        -0.023572      0.000000      0.028521
      7.43051     10.71629      4.08637        -0.022495     -0.095525     -0.032558
      7.43051      5.33931      4.08637        -0.022495      0.095525     -0.032558
      8.76393      9.99730      4.31815         0.052436     -0.004129      0.059009
      8.76393      6.05830      4.31815         0.052436      0.004129      0.059009
      2.19973     14.17477      8.55375        -0.008515     -0.032596     -0.102438
      2.19973      1.88083      8.55375        -0.008515      0.032596     -0.102438
      0.60599     14.26802      8.82208         0.029338      0.029919      0.060108
      0.60599      1.78758      8.82208         0.029338     -0.029919      0.060108
      7.31153     11.25759      8.53968        -0.010575      0.071615      0.080547
      7.31153      4.79801      8.53968        -0.010575     -0.071615      0.080547
      6.04047     10.37238      8.85441         0.046986     -0.008359     -0.034401
      6.04047      5.68322      8.85441         0.046986      0.008359     -0.034401
      1.42828     10.15384      4.42155         0.005458     -0.036907     -0.014990
      1.42828      5.90176      4.42155         0.005458      0.036907     -0.014990
      1.99340     11.60609      4.56398        -0.001701     -0.035952      0.008187
      1.99340      4.44951      4.56398        -0.001701      0.035952      0.008187
      2.16396      8.02780      3.05444         0.005943      0.000000     -0.060495
      3.74040      8.02780      2.86643         0.023605      0.000000      0.002305
      4.67457      8.02780     11.39800        -0.061167      0.000000     -0.049133
      5.67192      8.02780     10.18086         0.013001      0.000000      0.002738
      5.21654      0.00000      8.80393        -0.095369      0.000000     -0.148954
     -0.79093      0.00000     11.66970         0.126632      0.000000     -0.177324
      6.27478      0.00000     11.63904         0.060625      0.000000     -0.191998
      0.46846      0.00000     10.71269        -0.151517      0.000000      0.029697
      2.21574      2.72133      2.69389        -0.051564     -0.048501      0.067412
      2.21574     13.33427      2.69389        -0.051564      0.048501      0.067412
      0.89774      1.77489      2.57870         0.072634      0.153216     -0.030687
      0.89774     14.28071      2.57870         0.072634     -0.153216     -0.030687
      6.02884     12.94876     10.32226        -0.035028      0.057472      0.086885
      6.02884      3.10684     10.32226        -0.035028     -0.057472      0.086885
      5.72834     14.54501     10.26941         0.111050      0.017126     -0.047678
      5.72834      1.51059     10.26941         0.111050     -0.017126     -0.047678
      0.00711      9.90504      9.98037         0.000280     -0.051254      0.066144
      0.00711      6.15056      9.98037         0.000280      0.051254      0.066144
      1.30789     10.39619     10.75893        -0.071907     -0.038461      0.004324
      1.30789      5.65941     10.75893        -0.071907      0.038461      0.004324
      8.30630      1.86191      2.70919         0.030524      0.105892     -0.056767
      8.30630     14.19369      2.70919         0.030524     -0.105892     -0.056767
      7.14229      2.72314      2.19348        -0.084848      0.007471     -0.090616
      7.14229     13.33246      2.19348        -0.084848     -0.007471     -0.090616
      7.24608      0.00000      5.92779         0.006053      0.000000     -0.225830
      5.43564      0.00000      7.28618         0.055466      0.000000     -0.093737
 -----------------------------------------------------------------------------------
    total drift:                                0.008057      0.000000     -0.025061


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.6470052471 eV

  energy  without entropy=     -670.6123113149  energy(sigma->0) =     -670.62965828
 
 d Force = 0.7436923E-01[ 0.335E-01, 0.115E+00]  d Energy = 0.7395232E-01 0.417E-03
 d Force = 0.4147117E+02[ 0.415E+02, 0.414E+02]  d Ewald  = 0.4147113E+02 0.435E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.073952  1 .order   -0.074369   -0.115217   -0.033522
  (g-gl).g = 0.304E+00      g.g   = 0.299E+00  gl.gl    = 0.392E+00
 g(Force)  = 0.299E+00   g(Stress)= 0.000E+00 ortho     = 0.662E-02
 gamma     =   0.77408
 trial     =   0.37900
 opt step  =   0.53452  (harmonic =   0.53452) maximal distance =0.04939215
 next E    =  -670.654300   (d E  =  -0.08125)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.6780083E-02  (-0.5815174E+00)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6201386 magnetization 

  free energy =  -0.662454371528E+03  energy without entropy=  -0.662420762957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2275694E-01  (-0.2616322E-01)
 number of electron     559.9999949 magnetization 
 augmentation part       34.5867640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3401
  0.3401

  free energy =  -0.662477128470E+03  energy without entropy=  -0.662438804226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5635106E-02  (-0.2973970E-01)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6430578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6069
  0.9930  0.2209

  free energy =  -0.662471493364E+03  energy without entropy=  -0.662442506742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.2351266E-02  (-0.6880519E-03)
 number of electron     559.9999948 magnetization 
 augmentation part       34.5880883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5257
  1.0727  0.2521  0.2521

  free energy =  -0.662469142097E+03  energy without entropy=  -0.662428929665E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6033636E-04  (-0.1436535E-02)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6578572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8540
  2.1157  0.9431  0.2233  0.1338

  free energy =  -0.662469202434E+03  energy without entropy=  -0.662446923873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.1554286E-02  (-0.1216532E-02)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6076755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8740
  2.2586  0.9920  0.7546  0.2319  0.1328

  free energy =  -0.662467648148E+03  energy without entropy=  -0.662431815701E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.1539660E-02  (-0.2138617E-02)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6168186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9117
  2.4433  0.9813  0.9813  0.6993  0.2322  0.1329

  free energy =  -0.662466108488E+03  energy without entropy=  -0.662431626794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.5570826E-04  (-0.6068957E-04)
 number of electron     559.9999948 magnetization 
 augmentation part       34.6168186 magnetization 

  free energy =  -0.662466164196E+03  energy without entropy=  -0.662431599585E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.2187       2 -39.0567       3 -38.3765       4 -38.3765       5 -39.3613
       6 -37.6556       7 -36.9842       8 -36.9842       9 -41.6248      10 -41.6248
      11 -44.7734      12 -44.7734      13 -44.4932      14 -45.1702      15 -44.4662
      16 -44.4662      17 -99.7678      18 -99.7678      19-100.1484      20-100.1484
      21 -95.8110      22 -95.8110      23 -95.8904      24 -95.8904      25 -97.0551
      26 -98.1356      27 -98.0566      28 -98.0566      29 -99.2884      30 -96.2652
      31 -95.8319      32 -95.8319      33 -79.6671      34 -79.6671      35 -79.5455
      36 -79.5455      37 -79.5080      38 -79.5080      39 -79.6225      40 -79.6225
      41 -80.0748      42 -80.0748      43 -79.6624      44 -79.6624      45 -78.8495
      46 -78.8495      47 -79.6194      48 -79.6194      49 -79.9894      50 -77.9766
      51 -77.9766      52 -80.2194      53 -80.2194      54 -80.2978      55 -80.2978
      56 -78.4462      57 -78.4462      58 -77.7570      59 -75.2895      60 -75.2895
      61 -75.5971      62 -75.5971      63 -75.3877      64 -75.3877      65 -75.3764
      66 -75.3764      67 -75.5194      68 -75.5194      69 -75.6378      70 -75.6378
      71 -75.6552      72 -75.6552      73 -75.7988      74 -75.7988      75 -81.5288
      76 -79.1322      77 -81.4283      78 -77.3957      79 -77.3957      80 -80.3008
      81 -80.3008      82 -81.1806      83 -81.1806      84 -77.4072      85 -77.4072
      86 -80.7117      87 -42.3648      88 -43.4234      89 -41.1373      90 -41.1373
      91 -41.8990      92 -41.8990      93 -43.3702      94 -43.3702      95 -43.5407
      96 -43.5407      97 -43.5473      98 -43.5473      99 -44.1555     100 -44.1555
     101 -42.0287     102 -42.0287     103 -42.4000     104 -42.4000     105 -41.6467
     106 -41.7845     107 -45.2189     108 -44.6060     109 -44.4737     110 -45.2658
     111 -43.8418     112 -45.1526     113 -39.6985     114 -39.6985     115 -41.1278
     116 -41.1278     117 -44.2593     118 -44.2593     119 -43.1527     120 -43.1527
     121 -44.2119     122 -44.2119     123 -45.0248     124 -45.0248     125 -41.1703
     126 -41.1703     127 -40.1538     128 -40.1538     129 -42.8904     130 -44.1264
 
 
 
 E-fermi :  -1.7008     XC(G=0):  -4.2113     alpha+bet : -3.1975

 Fermi energy:        -1.7007700261

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0670      2.00000
      2     -31.7970      2.00000
      3     -31.1041      2.00000
      4     -31.1041      2.00000
      5     -30.3784      2.00000
      6     -29.9347      2.00000
      7     -29.7210      2.00000
      8     -29.7195      2.00000
      9     -28.6495      2.00000
     10     -28.6422      2.00000
     11     -28.0352      2.00000
     12     -28.0294      2.00000
     13     -26.0325      2.00000
     14     -26.0156      2.00000
     15     -25.7102      2.00000
     16     -25.7052      2.00000
     17     -25.4789      2.00000
     18     -25.0336      2.00000
     19     -25.0262      2.00000
     20     -24.8497      2.00000
     21     -24.8435      2.00000
     22     -24.8130      2.00000
     23     -24.7922      2.00000
     24     -24.6468      2.00000
     25     -24.5974      2.00000
     26     -24.5303      2.00000
     27     -24.4897      2.00000
     28     -24.3783      2.00000
     29     -24.2326      2.00000
     30     -24.2318      2.00000
     31     -24.1633      2.00000
     32     -24.1626      2.00000
     33     -24.0940      2.00000
     34     -24.0927      2.00000
     35     -24.0420      2.00000
     36     -24.0408      2.00000
     37     -23.8565      2.00000
     38     -23.8313      2.00000
     39     -23.7754      2.00000
     40     -23.7567      2.00000
     41     -23.1588      2.00000
     42     -23.1572      2.00000
     43     -23.0909      2.00000
     44     -22.6350      2.00000
     45     -22.6345      2.00000
     46     -22.4695      2.00000
     47     -22.0600      2.00000
     48     -22.0555      2.00000
     49     -21.8723      2.00000
     50     -21.8708      2.00000
     51     -20.2104      2.00000
     52     -20.2071      2.00000
     53     -20.1629      2.00000
     54     -20.1585      2.00000
     55     -20.1061      2.00000
     56     -20.1054      2.00000
     57     -20.0371      2.00000
     58     -20.0354      2.00000
     59     -19.9051      2.00000
     60     -19.9042      2.00000
     61     -19.6991      2.00000
     62     -19.6922      2.00000
     63     -19.3718      2.00000
     64     -17.7695      2.00000
     65     -17.6338      2.00000
     66     -17.5539      2.00000
     67     -16.6143      2.00000
     68     -16.0882      2.00000
     69     -15.7318      2.00000
     70     -15.6412      2.00000
     71     -15.6031      2.00000
     72     -15.5043      2.00000
     73     -15.3662      2.00000
     74     -15.3362      2.00000
     75     -15.0664      2.00000
     76     -15.0560      2.00000
     77     -14.6854      2.00000
     78     -14.6700      2.00000
     79     -14.6000      2.00000
     80     -14.5964      2.00000
     81     -14.5627      2.00000
     82     -14.5563      2.00000
     83     -14.3321      2.00000
     84     -14.2165      2.00000
     85     -14.0988      2.00000
     86     -14.0128      2.00000
     87     -13.9894      2.00000
     88     -13.9531      2.00000
     89     -13.8833      2.00000
     90     -13.8609      2.00000
     91     -13.7932      2.00000
     92     -13.6098      2.00000
     93     -13.5895      2.00000
     94     -13.5457      2.00000
     95     -13.4873      2.00000
     96     -13.4254      2.00000
     97     -13.3779      2.00000
     98     -13.3242      2.00000
     99     -13.3155      2.00000
    100     -13.2511      2.00000
    101     -13.2316      2.00000
    102     -13.1688      2.00000
    103     -13.1637      2.00000
    104     -13.1607      2.00000
    105     -12.9506      2.00000
    106     -12.9314      2.00000
    107     -12.7586      2.00000
    108     -12.7157      2.00000
    109     -12.6841      2.00000
    110     -12.3343      2.00000
    111     -12.0772      2.00000
    112     -11.9757      2.00000
    113     -11.7620      2.00000
    114     -11.6833      2.00000
    115     -11.6207      2.00000
    116     -11.5738      2.00000
    117     -11.5706      2.00000
    118     -11.5392      2.00000
    119     -11.3609      2.00000
    120     -11.3402      2.00000
    121     -11.1575      2.00000
    122     -11.1307      2.00000
    123     -11.1063      2.00000
    124     -10.8909      2.00000
    125     -10.7755      2.00000
    126     -10.7472      2.00000
    127     -10.6697      2.00000
    128     -10.6511      2.00000
    129     -10.6212      2.00000
    130     -10.5418      2.00000
    131     -10.5296      2.00000
    132     -10.4659      2.00000
    133     -10.2940      2.00000
    134     -10.2231      2.00000
    135     -10.2224      2.00000
    136     -10.1412      2.00000
    137     -10.0651      2.00000
    138      -9.9797      2.00000
    139      -9.8545      2.00000
    140      -9.7192      2.00000
    141      -9.6964      2.00000
    142      -9.6687      2.00000
    143      -9.6356      2.00000
    144      -9.6122      2.00000
    145      -9.5934      2.00000
    146      -9.5324      2.00000
    147      -9.3563      2.00000
    148      -9.2997      2.00000
    149      -9.1786      2.00000
    150      -9.1085      2.00000
    151      -9.1056      2.00000
    152      -8.8312      2.00000
    153      -8.7733      2.00000
    154      -8.6213      2.00000
    155      -8.5836      2.00000
    156      -8.5120      2.00000
    157      -8.4102      2.00000
    158      -8.4039      2.00000
    159      -8.3091      2.00000
    160      -8.2363      2.00000
    161      -8.2257      2.00000
    162      -8.1643      2.00000
    163      -8.0865      2.00000
    164      -8.0784      2.00000
    165      -8.0043      2.00000
    166      -7.9466      2.00000
    167      -7.9390      2.00000
    168      -7.9139      2.00000
    169      -7.8900      2.00000
    170      -7.8836      2.00000
    171      -7.8330      2.00000
    172      -7.8240      2.00000
    173      -7.7893      2.00000
    174      -7.7211      2.00000
    175      -7.6919      2.00000
    176      -7.6289      2.00000
    177      -7.6080      2.00000
    178      -7.5766      2.00000
    179      -7.5640      2.00000
    180      -7.4531      2.00000
    181      -7.4171      2.00000
    182      -7.3828      2.00000
    183      -7.3289      2.00000
    184      -7.2887      2.00000
    185      -7.2424      2.00000
    186      -7.2023      2.00000
    187      -7.1833      2.00000
    188      -7.1288      2.00000
    189      -7.1182      2.00000
    190      -7.1086      2.00000
    191      -7.0870      2.00000
    192      -7.0598      2.00000
    193      -6.9788      2.00000
    194      -6.9586      2.00000
    195      -6.8638      2.00000
    196      -6.8504      2.00000
    197      -6.8131      2.00000
    198      -6.7324      2.00000
    199      -6.6835      2.00000
    200      -6.6633      2.00000
    201      -6.6040      2.00000
    202      -6.5823      2.00000
    203      -6.5752      2.00000
    204      -6.4858      2.00000
    205      -6.4505      2.00000
    206      -6.4097      2.00000
    207      -6.3938      2.00000
    208      -6.3529      2.00000
    209      -6.3084      2.00000
    210      -6.2747      2.00000
    211      -6.2601      2.00000
    212      -6.2013      2.00000
    213      -6.1536      2.00000
    214      -6.1367      2.00000
    215      -6.0955      2.00000
    216      -6.0637      2.00000
    217      -5.9840      2.00000
    218      -5.8933      2.00000
    219      -5.8525      2.00000
    220      -5.8185      2.00000
    221      -5.7449      2.00000
    222      -5.7225      2.00000
    223      -5.6971      2.00000
    224      -5.6198      2.00000
    225      -5.5893      2.00000
    226      -5.5243      2.00000
    227      -5.4852      2.00000
    228      -5.4556      2.00000
    229      -5.2063      2.00000
    230      -5.1805      2.00000
    231      -5.0995      2.00000
    232      -5.0354      2.00000
    233      -5.0158      2.00000
    234      -4.9600      2.00000
    235      -4.7251      2.00000
    236      -4.6979      2.00000
    237      -4.6541      2.00000
    238      -4.6181      2.00000
    239      -4.5973      2.00000
    240      -4.5599      2.00000
    241      -4.5246      2.00000
    242      -4.2546      2.00000
    243      -4.2290      2.00000
    244      -4.2125      2.00000
    245      -4.1782      2.00000
    246      -4.0990      2.00000
    247      -4.0447      2.00000
    248      -4.0420      2.00000
    249      -4.0239      2.00000
    250      -3.9507      2.00000
    251      -3.9377      2.00000
    252      -3.9278      2.00000
    253      -3.9215      2.00000
    254      -3.8502      2.00000
    255      -3.8041      2.00000
    256      -3.7915      2.00000
    257      -3.7169      2.00000
    258      -3.6771      2.00000
    259      -3.6646      2.00000
    260      -3.6630      2.00000
    261      -3.6533      2.00000
    262      -3.6380      2.00000
    263      -3.5985      2.00000
    264      -3.5497      2.00000
    265      -3.5318      2.00000
    266      -3.5196      2.00000
    267      -3.4229      2.00000
    268      -3.3013      2.00000
    269      -2.2308      2.00000
    270      -2.1689      2.00000
    271      -2.1557      2.00000
    272      -2.1269      2.00000
    273      -1.9927      2.00000
    274      -1.9763      2.00000
    275      -1.8760      2.00000
    276      -1.8580      1.99999
    277      -1.8389      1.99991
    278      -1.7820      1.97836
    279      -1.7781      1.97128
    280      -1.7349      1.66630
    281      -1.6883      0.72333
    282      -0.9564      0.00000
    283      -0.2433      0.00000
    284       0.1497      0.00000
    285       0.2489      0.00000
    286       0.5558      0.00000
    287       0.6748      0.00000
    288       0.6921      0.00000
    289       0.7015      0.00000
    290       1.0324      0.00000
    291       1.2046      0.00000
    292       1.3948      0.00000
    293       1.5568      0.00000
    294       1.5833      0.00000
    295       1.6808      0.00000
    296       1.8830      0.00000
    297       1.9508      0.00000
    298       2.0075      0.00000
    299       2.0505      0.00000
    300       2.1393      0.00000
    301       2.1808      0.00000
    302       2.3123      0.00000
    303       2.3158      0.00000
    304       2.3398      0.00000
    305       2.4179      0.00000
    306       2.5042      0.00000
    307       2.5254      0.00000
    308       2.6110      0.00000
    309       2.6343      0.00000
    310       2.6698      0.00000
    311       2.7197      0.00000
    312       2.7437      0.00000
    313       2.8128      0.00000
    314       2.8449      0.00000
    315       2.9075      0.00000
    316       2.9711      0.00000
    317       3.0122      0.00000
    318       3.0460      0.00000
    319       3.0759      0.00000
    320       3.0867      0.00000
    321       3.1173      0.00000
    322       3.1904      0.00000
    323       3.1965      0.00000
    324       3.2605      0.00000
    325       3.2938      0.00000
    326       3.3206      0.00000
    327       3.3763      0.00000
    328       3.4516      0.00000
    329       3.4817      0.00000
    330       3.5014      0.00000
    331       3.5287      0.00000
    332       3.5717      0.00000
    333       3.5782      0.00000
    334       3.6166      0.00000
    335       3.6395      0.00000
    336       3.6896      0.00000
    337       3.7199      0.00000
    338       3.7583      0.00000
    339       3.7649      0.00000
    340       3.8255      0.00000
    341       3.8524      0.00000
    342       3.8741      0.00000
    343       3.8826      0.00000
    344       3.9512      0.00000
    345       3.9921      0.00000
    346       4.0392      0.00000
    347       4.0712      0.00000
    348       4.0827      0.00000
    349       4.1152      0.00000
    350       4.1911      0.00000
    351       4.2050      0.00000
    352       4.2143      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0670      2.00000
      2     -31.7970      2.00000
      3     -31.1041      2.00000
      4     -31.1041      2.00000
      5     -30.3784      2.00000
      6     -29.9347      2.00000
      7     -29.7210      2.00000
      8     -29.7195      2.00000
      9     -28.6495      2.00000
     10     -28.6421      2.00000
     11     -28.0353      2.00000
     12     -28.0295      2.00000
     13     -26.0325      2.00000
     14     -26.0156      2.00000
     15     -25.7102      2.00000
     16     -25.7052      2.00000
     17     -25.4789      2.00000
     18     -25.0338      2.00000
     19     -25.0265      2.00000
     20     -24.8451      2.00000
     21     -24.8406      2.00000
     22     -24.8189      2.00000
     23     -24.7961      2.00000
     24     -24.6453      2.00000
     25     -24.5959      2.00000
     26     -24.5297      2.00000
     27     -24.4892      2.00000
     28     -24.3783      2.00000
     29     -24.2325      2.00000
     30     -24.2316      2.00000
     31     -24.1633      2.00000
     32     -24.1626      2.00000
     33     -24.0952      2.00000
     34     -24.0940      2.00000
     35     -24.0411      2.00000
     36     -24.0399      2.00000
     37     -23.8567      2.00000
     38     -23.8316      2.00000
     39     -23.7756      2.00000
     40     -23.7567      2.00000
     41     -23.1589      2.00000
     42     -23.1572      2.00000
     43     -23.0909      2.00000
     44     -22.6350      2.00000
     45     -22.6345      2.00000
     46     -22.4695      2.00000
     47     -22.0759      2.00000
     48     -22.0713      2.00000
     49     -21.8542      2.00000
     50     -21.8530      2.00000
     51     -20.2093      2.00000
     52     -20.2059      2.00000
     53     -20.1629      2.00000
     54     -20.1585      2.00000
     55     -20.1058      2.00000
     56     -20.1051      2.00000
     57     -20.0366      2.00000
     58     -20.0350      2.00000
     59     -19.9103      2.00000
     60     -19.9092      2.00000
     61     -19.6991      2.00000
     62     -19.6923      2.00000
     63     -19.3719      2.00000
     64     -17.7702      2.00000
     65     -17.6343      2.00000
     66     -17.5537      2.00000
     67     -16.6140      2.00000
     68     -16.0879      2.00000
     69     -15.7325      2.00000
     70     -15.6410      2.00000
     71     -15.6030      2.00000
     72     -15.5045      2.00000
     73     -15.3666      2.00000
     74     -15.3362      2.00000
     75     -15.0663      2.00000
     76     -15.0548      2.00000
     77     -14.6823      2.00000
     78     -14.6683      2.00000
     79     -14.5989      2.00000
     80     -14.5953      2.00000
     81     -14.5629      2.00000
     82     -14.5565      2.00000
     83     -14.3274      2.00000
     84     -14.2194      2.00000
     85     -14.0661      2.00000
     86     -14.0426      2.00000
     87     -13.9906      2.00000
     88     -13.9530      2.00000
     89     -13.8833      2.00000
     90     -13.8613      2.00000
     91     -13.8010      2.00000
     92     -13.6125      2.00000
     93     -13.5862      2.00000
     94     -13.5443      2.00000
     95     -13.4879      2.00000
     96     -13.4257      2.00000
     97     -13.3772      2.00000
     98     -13.3237      2.00000
     99     -13.3155      2.00000
    100     -13.2517      2.00000
    101     -13.2314      2.00000
    102     -13.1685      2.00000
    103     -13.1635      2.00000
    104     -13.1609      2.00000
    105     -12.9217      2.00000
    106     -12.9036      2.00000
    107     -12.7961      2.00000
    108     -12.7496      2.00000
    109     -12.6686      2.00000
    110     -12.3371      2.00000
    111     -12.0462      2.00000
    112     -12.0251      2.00000
    113     -11.7645      2.00000
    114     -11.6875      2.00000
    115     -11.6818      2.00000
    116     -11.6567      2.00000
    117     -11.5199      2.00000
    118     -11.4846      2.00000
    119     -11.3324      2.00000
    120     -11.3033      2.00000
    121     -11.1477      2.00000
    122     -11.1347      2.00000
    123     -11.1006      2.00000
    124     -10.8938      2.00000
    125     -10.7942      2.00000
    126     -10.7703      2.00000
    127     -10.6497      2.00000
    128     -10.5496      2.00000
    129     -10.5280      2.00000
    130     -10.5048      2.00000
    131     -10.5040      2.00000
    132     -10.4393      2.00000
    133     -10.3001      2.00000
    134     -10.2222      2.00000
    135     -10.2135      2.00000
    136     -10.1398      2.00000
    137     -10.0644      2.00000
    138     -10.0585      2.00000
    139      -9.9764      2.00000
    140      -9.9532      2.00000
    141      -9.8521      2.00000
    142      -9.7193      2.00000
    143      -9.6948      2.00000
    144      -9.6556      2.00000
    145      -9.6542      2.00000
    146      -9.4885      2.00000
    147      -9.3516      2.00000
    148      -9.0609      2.00000
    149      -9.0462      2.00000
    150      -8.9758      2.00000
    151      -8.9426      2.00000
    152      -8.8646      2.00000
    153      -8.8267      2.00000
    154      -8.5479      2.00000
    155      -8.5231      2.00000
    156      -8.4427      2.00000
    157      -8.4340      2.00000
    158      -8.3931      2.00000
    159      -8.3895      2.00000
    160      -8.2717      2.00000
    161      -8.2092      2.00000
    162      -8.1907      2.00000
    163      -8.1468      2.00000
    164      -8.1401      2.00000
    165      -8.1096      2.00000
    166      -8.0312      2.00000
    167      -7.9589      2.00000
    168      -7.9381      2.00000
    169      -7.9215      2.00000
    170      -7.8715      2.00000
    171      -7.7958      2.00000
    172      -7.7161      2.00000
    173      -7.7076      2.00000
    174      -7.6841      2.00000
    175      -7.6768      2.00000
    176      -7.6388      2.00000
    177      -7.6271      2.00000
    178      -7.5371      2.00000
    179      -7.4883      2.00000
    180      -7.4697      2.00000
    181      -7.4439      2.00000
    182      -7.4280      2.00000
    183      -7.3383      2.00000
    184      -7.2640      2.00000
    185      -7.2578      2.00000
    186      -7.2107      2.00000
    187      -7.2003      2.00000
    188      -7.1401      2.00000
    189      -7.1354      2.00000
    190      -7.0986      2.00000
    191      -7.0860      2.00000
    192      -7.0582      2.00000
    193      -6.9966      2.00000
    194      -6.9879      2.00000
    195      -6.8564      2.00000
    196      -6.8429      2.00000
    197      -6.8116      2.00000
    198      -6.7298      2.00000
    199      -6.6777      2.00000
    200      -6.6653      2.00000
    201      -6.6071      2.00000
    202      -6.5850      2.00000
    203      -6.5627      2.00000
    204      -6.4842      2.00000
    205      -6.4386      2.00000
    206      -6.4144      2.00000
    207      -6.3951      2.00000
    208      -6.3773      2.00000
    209      -6.3058      2.00000
    210      -6.2977      2.00000
    211      -6.2251      2.00000
    212      -6.1996      2.00000
    213      -6.1621      2.00000
    214      -6.1243      2.00000
    215      -6.1076      2.00000
    216      -6.0626      2.00000
    217      -5.9603      2.00000
    218      -5.8812      2.00000
    219      -5.8567      2.00000
    220      -5.8212      2.00000
    221      -5.7612      2.00000
    222      -5.7358      2.00000
    223      -5.7059      2.00000
    224      -5.6197      2.00000
    225      -5.5875      2.00000
    226      -5.5258      2.00000
    227      -5.4497      2.00000
    228      -5.4316      2.00000
    229      -5.2104      2.00000
    230      -5.1802      2.00000
    231      -5.1006      2.00000
    232      -5.0235      2.00000
    233      -5.0039      2.00000
    234      -4.9563      2.00000
    235      -4.7504      2.00000
    236      -4.7193      2.00000
    237      -4.6860      2.00000
    238      -4.6832      2.00000
    239      -4.5935      2.00000
    240      -4.5592      2.00000
    241      -4.5186      2.00000
    242      -4.2559      2.00000
    243      -4.2481      2.00000
    244      -4.1744      2.00000
    245      -4.1293      2.00000
    246      -4.0811      2.00000
    247      -4.0508      2.00000
    248      -4.0403      2.00000
    249      -4.0317      2.00000
    250      -3.9598      2.00000
    251      -3.9505      2.00000
    252      -3.9308      2.00000
    253      -3.9196      2.00000
    254      -3.8262      2.00000
    255      -3.8081      2.00000
    256      -3.8004      2.00000
    257      -3.7405      2.00000
    258      -3.7128      2.00000
    259      -3.6832      2.00000
    260      -3.6687      2.00000
    261      -3.6571      2.00000
    262      -3.6562      2.00000
    263      -3.5979      2.00000
    264      -3.5423      2.00000
    265      -3.5321      2.00000
    266      -3.5085      2.00000
    267      -3.4291      2.00000
    268      -3.3036      2.00000
    269      -2.2284      2.00000
    270      -2.1615      2.00000
    271      -2.1480      2.00000
    272      -2.1277      2.00000
    273      -1.9775      2.00000
    274      -1.9623      2.00000
    275      -1.8776      2.00000
    276      -1.8585      1.99999
    277      -1.8499      1.99998
    278      -1.7868      1.98504
    279      -1.7784      1.97189
    280      -1.7377      1.70395
    281      -1.4745      0.00000
    282      -0.8148      0.00000
    283      -0.3414      0.00000
    284      -0.1127      0.00000
    285      -0.0867      0.00000
    286       0.4588      0.00000
    287       0.6466      0.00000
    288       0.7581      0.00000
    289       1.0667      0.00000
    290       1.1091      0.00000
    291       1.3352      0.00000
    292       1.5018      0.00000
    293       1.5402      0.00000
    294       1.6028      0.00000
    295       1.7280      0.00000
    296       1.7418      0.00000
    297       1.9371      0.00000
    298       1.9795      0.00000
    299       2.0770      0.00000
    300       2.1834      0.00000
    301       2.2493      0.00000
    302       2.2823      0.00000
    303       2.3587      0.00000
    304       2.4228      0.00000
    305       2.4974      0.00000
    306       2.5055      0.00000
    307       2.5402      0.00000
    308       2.6354      0.00000
    309       2.6998      0.00000
    310       2.7354      0.00000
    311       2.7754      0.00000
    312       2.8260      0.00000
    313       2.8525      0.00000
    314       2.9078      0.00000
    315       2.9252      0.00000
    316       2.9965      0.00000
    317       3.0238      0.00000
    318       3.0362      0.00000
    319       3.0431      0.00000
    320       3.1008      0.00000
    321       3.1333      0.00000
    322       3.1524      0.00000
    323       3.2275      0.00000
    324       3.2508      0.00000
    325       3.2541      0.00000
    326       3.3158      0.00000
    327       3.3813      0.00000
    328       3.3873      0.00000
    329       3.4442      0.00000
    330       3.4742      0.00000
    331       3.5243      0.00000
    332       3.5428      0.00000
    333       3.5755      0.00000
    334       3.5772      0.00000
    335       3.6051      0.00000
    336       3.6121      0.00000
    337       3.6416      0.00000
    338       3.7057      0.00000
    339       3.7314      0.00000
    340       3.8230      0.00000
    341       3.8283      0.00000
    342       3.8527      0.00000
    343       3.8624      0.00000
    344       3.8746      0.00000
    345       3.8898      0.00000
    346       3.9519      0.00000
    347       3.9798      0.00000
    348       4.0050      0.00000
    349       4.0413      0.00000
    350       4.0711      0.00000
    351       4.0964      0.00000
    352       4.1679      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.654  -0.267  -0.000  -0.003   0.003  -0.000  -0.003   0.003
 -0.267  -1.883  -0.000  -0.003   0.005  -0.000  -0.003   0.005
 -0.000  -0.000 -17.232  -0.000  -0.000 -16.969  -0.000  -0.000
 -0.003  -0.003  -0.000 -17.246  -0.005  -0.000 -16.982  -0.005
  0.003   0.005  -0.000  -0.005 -17.246  -0.000  -0.005 -16.982
 -0.000  -0.000 -16.969  -0.000  -0.000 -16.702  -0.000  -0.000
 -0.003  -0.003  -0.000 -16.982  -0.005  -0.000 -16.715  -0.004
  0.003   0.005  -0.000  -0.005 -16.982  -0.000  -0.004 -16.715
 -0.000  -0.000   0.004  -0.000  -0.000   0.004  -0.000  -0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.003  -0.000  -0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.004  -0.001  -0.000   0.004  -0.003  -0.000   0.004  -0.002
 -0.005  -0.001  -0.000   0.001   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.052   0.077   0.000   0.053  -0.079   0.000   0.000   0.002   0.003   0.004
 -0.006   0.208   0.000   0.078  -0.214   0.000  -0.050   0.167   0.000   0.000  -0.008  -0.012  -0.011
  0.000   0.000   3.794   0.000   0.000  -1.700   0.000   0.000  -0.069   0.056   0.000   0.000   0.000
 -0.052   0.078   0.000   2.816  -0.401   0.000  -0.879   0.345   0.000   0.000   0.016  -0.018  -0.041
  0.077  -0.214   0.000  -0.401   2.846   0.000   0.345  -0.906   0.000   0.000   0.037  -0.021  -0.012
  0.000   0.000  -1.700   0.000   0.000   1.621   0.000   0.000   0.055  -0.044   0.000   0.000   0.000
  0.053  -0.050   0.000  -0.879   0.345   0.000   0.950  -0.290   0.000   0.000  -0.007   0.010   0.036
 -0.079   0.167   0.000   0.345  -0.906   0.000  -0.290   0.975   0.000   0.000  -0.028   0.022   0.003
  0.000   0.000  -0.069   0.000   0.000   0.055   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.056   0.000   0.000  -0.044   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.008   0.000   0.016   0.037   0.000  -0.007  -0.028   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.012   0.000  -0.018  -0.021   0.000   0.010   0.022   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.041  -0.012   0.000   0.036   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196467
  Edisp (eV):   -8.18771

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88826.27202 87871.90034-99422.22380     0.00000     0.00000   298.96986
  Hartree 97998.56571 97700.62042-86047.12868     0.00000    -0.00000   193.89234
  E(xc)   -2500.55663 -2504.30503 -2505.66719     0.00000    -0.00000     0.51748
  Local  ************************177745.33668    -0.00000    -0.00000  -457.11989
  n-local  -661.61249  -680.54094  -683.63643     0.00000     0.00000    -2.54854
  augment   150.27473   159.36054   161.80474     0.00000     0.00000    -1.69127
  Kinetic 10099.47166 10287.42622 10282.96427    -0.00000    -0.00000   -30.32084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.44170    -8.47792    -6.81804     0.00000    -0.00000     0.13456
  -------------------------------------------------------------------------------------
  Total     -13.66691     0.16832    -6.72053     0.00000     0.00000     1.83370
  in kB      -5.94296     0.07319    -2.92237     0.00000     0.00000     0.79737
  external pressure =       -2.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.204E+03 0.569E-11 0.754E+03   -.202E+03 0.111E-13 -.755E+03   -.199E+01 0.000E+00 0.123E+01   0.248E-02 0.408E-12 -.120E-01
   -.136E+03 0.255E-11 -.365E+02   0.137E+03 -.561E-14 0.338E+02   -.141E+01 0.000E+00 0.263E+01   0.163E-02 0.490E-12 0.108E-01
   0.253E+02 -.387E+02 0.121E+03   -.258E+02 0.379E+02 -.125E+03   0.363E+00 0.702E+00 0.407E+01   0.822E-02 -.159E-02 0.126E-01
   0.253E+02 0.387E+02 0.121E+03   -.258E+02 -.379E+02 -.125E+03   0.363E+00 -.702E+00 0.407E+01   0.822E-02 0.159E-02 0.126E-01
   -.115E+03 0.164E-11 0.756E+02   0.114E+03 0.879E-13 -.780E+02   0.997E+00 0.000E+00 0.270E+01   -.966E-02 -.650E-12 0.126E-01
   0.151E+03 -.751E-12 0.120E+04   -.147E+03 -.622E-14 -.120E+04   -.354E+01 0.000E+00 -.250E+01   -.103E-01 -.397E-12 -.345E-01
   -.136E+03 -.111E+03 0.985E+03   0.136E+03 0.110E+03 -.985E+03   0.353E+00 0.108E+01 0.453E+00   -.250E-03 -.325E-02 -.804E-02
   -.136E+03 0.111E+03 0.985E+03   0.136E+03 -.110E+03 -.985E+03   0.353E+00 -.108E+01 0.453E+00   -.250E-03 0.325E-02 -.804E-02
   0.119E+02 -.205E+02 0.950E+02   -.120E+02 0.202E+02 -.970E+02   -.117E-01 0.298E+00 0.202E+01   -.612E-03 0.362E-04 0.224E-03
   0.119E+02 0.205E+02 0.950E+02   -.120E+02 -.202E+02 -.970E+02   -.117E-01 -.298E+00 0.202E+01   -.612E-03 -.362E-04 0.224E-03
   0.130E+02 0.808E+01 -.190E+03   -.135E+02 -.767E+01 0.190E+03   0.432E+00 -.414E+00 -.144E+00   -.702E-03 -.920E-05 0.117E-02
   0.130E+02 -.808E+01 -.190E+03   -.135E+02 0.767E+01 0.190E+03   0.432E+00 0.414E+00 -.144E+00   -.702E-03 0.920E-05 0.117E-02
   -.889E+01 -.825E-12 -.222E+03   0.881E+01 0.132E-12 0.222E+03   0.138E+00 0.000E+00 0.779E+00   -.882E-03 -.907E-13 0.685E-03
   0.105E+02 0.451E-13 -.257E+03   -.101E+02 0.211E-13 0.253E+03   -.449E+00 0.000E+00 0.350E+01   0.109E-03 0.114E-12 0.126E-02
   0.130E+02 -.165E+02 -.150E+03   -.127E+02 0.167E+02 0.149E+03   -.172E+00 -.319E+00 0.410E+00   0.125E-02 0.526E-03 0.163E-02
   0.130E+02 0.165E+02 -.150E+03   -.127E+02 -.167E+02 0.149E+03   -.172E+00 0.319E+00 0.410E+00   0.125E-02 -.526E-03 0.163E-02
   -.175E+02 0.368E+02 -.307E+03   0.201E+02 -.359E+02 0.301E+03   -.250E+01 -.842E+00 0.611E+01   -.511E-02 -.145E-02 0.778E-02
   -.175E+02 -.368E+02 -.307E+03   0.201E+02 0.359E+02 0.301E+03   -.250E+01 0.842E+00 0.611E+01   -.511E-02 0.145E-02 0.778E-02
   -.178E+01 0.340E+02 -.373E+03   0.131E+01 -.310E+02 0.372E+03   0.293E+00 -.282E+01 0.104E+01   0.209E-04 0.100E-02 0.450E-02
   -.178E+01 -.340E+02 -.373E+03   0.131E+01 0.310E+02 0.372E+03   0.293E+00 0.282E+01 0.104E+01   0.209E-04 -.100E-02 0.450E-02
   0.440E+02 0.262E+02 0.733E+03   -.449E+02 -.244E+02 -.737E+03   0.102E+01 -.211E+01 0.380E+01   -.263E-02 -.125E-02 -.980E-02
   0.440E+02 -.262E+02 0.733E+03   -.449E+02 0.244E+02 -.737E+03   0.102E+01 0.211E+01 0.380E+01   -.263E-02 0.125E-02 -.980E-02
   -.403E+02 0.561E+02 0.646E+03   0.413E+02 -.552E+02 -.651E+03   -.809E+00 -.804E+00 0.488E+01   -.166E-02 -.165E-02 -.929E-02
   -.403E+02 -.561E+02 0.646E+03   0.413E+02 0.552E+02 -.651E+03   -.809E+00 0.804E+00 0.488E+01   -.166E-02 0.165E-02 -.929E-02
   0.140E+03 -.721E-12 -.614E+02   -.141E+03 0.657E-14 0.608E+02   0.635E+00 0.000E+00 0.619E+00   -.441E-03 0.749E-12 0.645E-02
   0.547E+02 0.347E-11 -.796E+03   -.552E+02 0.731E-12 0.797E+03   0.653E+00 0.000E+00 -.254E+00   0.160E-02 0.109E-11 -.330E-02
   0.601E+02 -.106E+03 -.271E+03   -.607E+02 0.107E+03 0.270E+03   0.610E+00 -.569E+00 0.124E+01   -.946E-02 -.585E-03 0.604E-02
   0.601E+02 0.106E+03 -.271E+03   -.607E+02 -.107E+03 0.270E+03   0.610E+00 0.569E+00 0.124E+01   -.946E-02 0.585E-03 0.604E-02
   0.676E+02 0.218E-12 0.191E+03   -.689E+02 0.112E-12 -.196E+03   0.127E+01 0.000E+00 0.563E+01   -.100E-01 -.491E-12 0.849E-02
   0.725E+02 -.375E-11 0.691E+03   -.732E+02 -.204E-13 -.693E+03   0.671E+00 0.000E+00 0.106E+01   0.270E-02 -.440E-12 -.161E-01
   -.346E+02 -.639E+02 0.268E+03   0.342E+02 0.640E+02 -.269E+03   0.427E+00 -.130E+00 0.655E+00   0.840E-02 0.617E-02 0.283E-02
   -.346E+02 0.639E+02 0.268E+03   0.342E+02 -.640E+02 -.269E+03   0.427E+00 0.130E+00 0.655E+00   0.840E-02 -.617E-02 0.283E-02
   0.164E+02 -.104E+03 -.867E+03   -.163E+02 0.125E+03 0.905E+03   -.394E-01 -.208E+02 -.385E+02   -.248E-02 -.251E-02 0.395E-02
   0.164E+02 0.104E+03 -.867E+03   -.163E+02 -.125E+03 0.905E+03   -.394E-01 0.208E+02 -.385E+02   -.248E-02 0.251E-02 0.395E-02
   -.604E+02 0.290E+03 -.532E+03   0.652E+02 -.325E+03 0.547E+03   -.484E+01 0.349E+02 -.148E+02   -.116E-01 0.202E-03 0.460E-02
   -.604E+02 -.290E+03 -.532E+03   0.652E+02 0.325E+03 0.547E+03   -.484E+01 -.349E+02 -.148E+02   -.116E-01 -.202E-03 0.460E-02
   0.208E+03 0.423E+02 -.167E+03   -.246E+03 -.447E+02 0.149E+03   0.374E+02 0.237E+01 0.176E+02   -.350E-02 0.799E-02 0.641E-02
   0.208E+03 -.423E+02 -.167E+03   -.246E+03 0.447E+02 0.149E+03   0.374E+02 -.237E+01 0.176E+02   -.350E-02 -.799E-02 0.641E-02
   -.506E+02 -.133E+03 -.654E+03   0.557E+02 0.155E+03 0.678E+03   -.495E+01 -.220E+02 -.240E+02   -.390E-02 0.103E-01 0.163E-01
   -.506E+02 0.133E+03 -.654E+03   0.557E+02 -.155E+03 0.678E+03   -.495E+01 0.220E+02 -.240E+02   -.390E-02 -.103E-01 0.163E-01
   -.137E+03 0.220E+03 -.502E+03   0.155E+03 -.254E+03 0.506E+03   -.185E+02 0.340E+02 -.363E+01   0.384E-02 -.205E-02 0.153E-02
   -.137E+03 -.220E+03 -.502E+03   0.155E+03 0.254E+03 0.506E+03   -.185E+02 -.340E+02 -.363E+01   0.384E-02 0.205E-02 0.153E-02
   0.253E+03 0.210E+02 -.158E+03   -.292E+03 -.254E+02 0.132E+03   0.394E+02 0.446E+01 0.262E+02   -.615E-02 0.322E-02 0.819E-02
   0.253E+03 -.210E+02 -.158E+03   -.292E+03 0.254E+02 0.132E+03   0.394E+02 -.446E+01 0.262E+02   -.615E-02 -.322E-02 0.819E-02
   -.182E+03 -.519E+02 0.668E+02   0.212E+03 0.616E+02 -.108E+03   -.304E+02 -.966E+01 0.415E+02   0.141E-02 0.809E-02 -.124E-02
   -.182E+03 0.519E+02 0.668E+02   0.212E+03 -.616E+02 -.108E+03   -.304E+02 0.966E+01 0.415E+02   0.141E-02 -.809E-02 -.124E-02
   -.179E+03 -.471E+02 -.523E+02   0.211E+03 0.615E+02 0.182E+02   -.313E+02 -.144E+02 0.341E+02   0.148E-02 0.611E-02 0.717E-02
   -.179E+03 0.471E+02 -.523E+02   0.211E+03 -.615E+02 0.182E+02   -.313E+02 0.144E+02 0.341E+02   0.148E-02 -.611E-02 0.717E-02
   0.816E+02 0.992E-12 -.550E+03   -.583E+02 0.100E-12 0.560E+03   -.233E+02 0.000E+00 -.942E+01   -.467E-02 0.800E-12 -.107E-01
   0.298E+02 0.439E+02 -.537E+00   -.163E+02 -.785E+01 0.152E+02   -.135E+02 -.360E+02 -.147E+02   0.315E-02 -.213E-02 0.775E-02
   0.298E+02 -.439E+02 -.537E+00   -.163E+02 0.785E+01 0.152E+02   -.135E+02 0.360E+02 -.147E+02   0.315E-02 0.213E-02 0.775E-02
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 -----------------------------------------------------------------------------------------------
   -.116E+01 0.114E-10 -.233E+03   0.142E-12 0.513E-12 -.124E-11   0.125E+01 0.000E+00 0.233E+03   -.911E-01 -.160E-11 0.424E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39947      8.02780      1.57086         0.033833      0.000000     -0.100276
      4.30059      8.02780      5.41638        -0.002501      0.000000     -0.019564
      5.46128     12.98154      4.27162        -0.012873     -0.044748     -0.116138
      5.46128      3.07406      4.27162        -0.012873      0.044748     -0.116138
      1.01559      0.00000      4.64672         0.117059      0.000000      0.322154
      2.11170      0.00000     -0.25216         0.014258      0.000000     -0.067685
      3.03381      5.62632      1.07947        -0.026296     -0.010087      0.050180
      3.03381     10.42928      1.07947        -0.026296      0.010087      0.050180
      9.54306     11.87714      2.78754        -0.068852      0.031382      0.092489
      9.54306      4.17846      2.78754        -0.068852     -0.031382      0.092489
      1.20038     11.86884      8.48857        -0.064296     -0.017544     -0.043039
      1.20038      4.18676      8.48857        -0.064296      0.017544     -0.043039
      7.65830      0.00000      9.18684         0.004327      0.000000      0.253431
      3.19465      8.02780      8.96198        -0.079374      0.000000      0.051700
      5.27271     12.91401      7.97291         0.221278     -0.073166      0.071055
      5.27271      3.14159      7.97291         0.221278      0.073166      0.071055
      8.42611     13.41455      7.29442         0.084789      0.140857     -0.332082
      8.42611      2.64105      7.29442         0.084789     -0.140857     -0.332082
      3.49574     10.83352      7.55701        -0.172021      0.101858      0.017927
      3.49574      5.22208      7.55701        -0.172021     -0.101858      0.017927
      9.41810      5.59286      0.52587         0.056978     -0.243203     -0.157200
      9.41810     10.46274      0.52587         0.056978      0.243203     -0.157200
      4.51489      2.72124      1.14283         0.202091      0.097474      0.198975
      4.51489     13.33436      1.14283         0.202091     -0.097474      0.198975
      1.06056      8.02780      5.38373         0.038637      0.000000     -0.010026
      8.17971      8.02780      9.86015         0.125022      0.000000      0.009612
      3.59522     14.33723      7.03136         0.010612      0.136649     -0.000508
      3.59522      1.71837      7.03136         0.010612     -0.136649     -0.000508
      6.84175      0.00000      4.69937         0.002112      0.000000      0.242084
     -0.13184      0.00000      1.96791        -0.128378      0.000000     -0.052234
      5.57442      6.12732      3.60805         0.006783     -0.084407     -0.026876
      5.57442      9.92828      3.60805         0.006783      0.084407     -0.026876
      3.37427     11.62357      8.84374         0.047941     -0.050554     -0.009397
      3.37427      4.43203      8.84374         0.047941      0.050554     -0.009397
      8.86204     12.11984      7.97082         0.023248      0.209771     -0.002241
      8.86204      3.93576      7.97082         0.023248     -0.209771     -0.002241
      6.98801     13.29287      6.94089        -0.128301      0.035882      0.098309
      6.98801      2.76273      6.94089        -0.128301     -0.035882      0.098309
      8.54420     14.50530      8.37171         0.109534     -0.266999     -0.104658
      8.54420      1.55030      8.37171         0.109534      0.266999     -0.104658
      3.94942      9.44333      7.88819         0.029278      0.095637     -0.086976
      3.94942      6.61227      7.88819         0.029278     -0.095637     -0.086976
      2.13230     10.84299      6.95992         0.070869     -0.040997      0.096779
      2.13230      5.21261      6.95992         0.070869      0.040997      0.096779
      9.29038     13.73515      6.17429        -0.241927      0.048014      0.373501
      9.29038      2.32045      6.17429        -0.241927     -0.048014      0.373501
      4.52087     11.44182      6.69773         0.085275     -0.061933      0.010791
      4.52087      4.61378      6.69773         0.085275      0.061933      0.010791
      1.32503      8.02780      8.33774         0.075330      0.000000      0.133182
      8.37649     10.89247      4.36081         0.032840      0.049847     -0.027810
      8.37649      5.16313      4.36081         0.032840     -0.049847     -0.027810
      1.44561     13.79795      9.09214        -0.119039     -0.033285      0.066585
      1.44561      2.25765      9.09214        -0.119039      0.033285      0.066585
      6.41274     11.27290      8.94978        -0.043073      0.013094     -0.098397
      6.41274      4.78270      8.94978        -0.043073     -0.013094     -0.098397
      1.58371     10.99027      3.93198        -0.008682      0.028622     -0.069078
      1.58371      5.06533      3.93198        -0.008682     -0.028622     -0.069078
      2.88616      8.02780      2.39468         0.103959      0.000000     -0.076351
      4.89893      3.93852      0.41611        -0.051963     -0.054889      0.001390
      4.89893     12.11708      0.41611        -0.051963      0.054889      0.001390
      0.08240      4.10031      0.76743        -0.040560      0.285766     -0.024943
      0.08240     11.95529      0.76743        -0.040560     -0.285766     -0.024943
      0.86133      6.14217     -0.34811        -0.135682      0.006564      0.114170
      0.86133      9.91343     -0.34811        -0.135682     -0.006564      0.114170
      8.05658      5.84052      0.03863         0.108865      0.002088     -0.014615
      8.05658     10.21508      0.03863         0.108865     -0.002088     -0.014615
      3.78447      1.76887      0.30290        -0.110575     -0.137565     -0.025116
      3.78447     14.28673      0.30290        -0.110575      0.137565     -0.025116
      5.72261      2.08178      1.77285        -0.126913      0.030480      0.030141
      5.72261     13.97382      1.77285        -0.126913     -0.030480      0.030141
      9.54450      6.15355      1.96155        -0.010510     -0.032182      0.022746
      9.54450      9.90205      1.96155        -0.010510      0.032182      0.022746
      3.60519      3.13038      2.33083        -0.057931      0.030149      0.086412
      3.60519     12.92522      2.33083        -0.057931     -0.030149      0.086412
      4.70357      8.02780     10.42064         0.024888      0.000000     -0.100310
      6.27463      0.00000     10.67011        -0.048407      0.000000     -0.136255
     -0.50284      0.00000     10.74433         0.126429      0.000000      0.193467
      1.27474      2.51599      3.11901        -0.134085     -0.048867     -0.155105
      1.27474     13.53961      3.11901        -0.134085      0.048867     -0.155105
      5.52472     13.64430      9.86003        -0.041919      0.087650      0.021341
      5.52472      2.41130      9.86003        -0.041919     -0.087650      0.021341
      0.72161     10.59377     10.00522        -0.115402     -0.053939     -0.001122
      0.72161      5.46183     10.00522        -0.115402      0.053939     -0.001122
      7.94690      2.77440      2.81288         0.334294     -0.128377      0.168935
      7.94690     13.28120      2.81288         0.334294      0.128377      0.168935
      5.92757      0.00000      8.13401        -0.124908      0.000000      0.139992
      1.20706      8.02780      7.31350        -0.034322      0.000000     -0.121438
      0.42087      8.02780      8.74247        -0.015440      0.000000      0.018711
      7.43142     10.71163      4.08548        -0.002620     -0.090336     -0.026863
      7.43142      5.34397      4.08548        -0.002620      0.090336     -0.026863
      8.76773      9.99748      4.32142         0.041545      0.014732      0.058057
      8.76773      6.05812      4.32142         0.041545     -0.014732      0.058057
      2.19970     14.17009      8.55265         0.023837     -0.005578     -0.125911
      2.19970      1.88551      8.55265         0.023837      0.005578     -0.125911
      0.60707     14.26952      8.82344         0.052355      0.016065      0.066228
      0.60707      1.78608      8.82344         0.052355     -0.016065      0.066228
      7.31278     11.26515      8.53502         0.016935      0.069874      0.072685
      7.31278      4.79045      8.53502         0.016935     -0.069874      0.072685
      6.04532     10.37562      8.85012         0.052796      0.020546     -0.029758
      6.04532      5.67998      8.85012         0.052796     -0.020546     -0.029758
      1.42857     10.15250      4.41956         0.007873     -0.041482     -0.004973
      1.42857      5.90310      4.41956         0.007873      0.041482     -0.004973
      1.99182     11.60572      4.56182         0.029689      0.000013      0.057555
      1.99182      4.44988      4.56182         0.029689     -0.000013      0.057555
      2.16365      8.02780      3.05026        -0.021371      0.000000     -0.032439
      3.74069      8.02780      2.86513         0.011378      0.000000      0.000392
      4.67358      8.02780     11.39637        -0.065951      0.000000     -0.053235
      5.66916      8.02780     10.17751        -0.031587      0.000000      0.013415
      5.21043      0.00000      8.79808        -0.045635      0.000000     -0.154454
     -0.78856      0.00000     11.67783         0.184439      0.000000     -0.298828
      6.28915      0.00000     11.63839         0.053446      0.000000     -0.047141
      0.47370      0.00000     10.71720        -0.205656      0.000000      0.046566
      2.21632      2.71912      2.69793        -0.018667     -0.034692      0.036181
      2.21632     13.33648      2.69793        -0.018667      0.034692      0.036181
      0.89737      1.77553      2.57538         0.079831      0.150838     -0.031270
      0.89737     14.28007      2.57538         0.079831     -0.150838     -0.031270
      6.03066     12.95308     10.32197        -0.003526      0.022301      0.121773
      6.03066      3.10252     10.32197        -0.003526     -0.022301      0.121773
      5.72698     14.55050     10.27274         0.117293     -0.025524     -0.056384
      5.72698      1.50510     10.27274         0.117293      0.025524     -0.056384
      0.00353      9.90342      9.98422         0.074405      0.024474      0.057743
      0.00353      6.15218      9.98422         0.074405     -0.024474      0.057743
      1.30636     10.39893     10.76049        -0.105184     -0.019897     -0.047724
      1.30636      5.65667     10.76049        -0.105184      0.019897     -0.047724
      8.30839      1.86231      2.70779         0.005326      0.143506     -0.057658
      8.30839     14.19329      2.70779         0.005326     -0.143506     -0.057658
      7.14435      2.72461      2.19365        -0.148171     -0.001468     -0.141611
      7.14435     13.33099      2.19365        -0.148171      0.001468     -0.141611
      7.25482      0.00000      5.92547        -0.018898      0.000000     -0.290910
      5.43766      0.00000      7.28731         0.032330      0.000000     -0.212555
 -----------------------------------------------------------------------------------
    total drift:                                0.003049      0.000000     -0.002653


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.6538779992 eV

  energy  without entropy=     -670.6193133886  energy(sigma->0) =     -670.63659569
 
 d Force = 0.6841888E-02[-0.713E-04, 0.138E-01]  d Energy = 0.6872752E-02-0.309E-04
 d Force = 0.1703160E+02[ 0.170E+02, 0.170E+02]  d Ewald  = 0.1703160E+02-0.225E-06


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.7451304E-02  (-0.2151014E+01)
 number of electron     559.9999940 magnetization 
 augmentation part       34.6485053 magnetization 

  free energy =  -0.662473559792E+03  energy without entropy=  -0.662445148263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.7521702E-01  (-0.8170702E-01)
 number of electron     559.9999941 magnetization 
 augmentation part       34.4972890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4805
  0.4805

  free energy =  -0.662548776812E+03  energy without entropy=  -0.662503763706E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2234546E-02  (-0.7868472E-01)
 number of electron     559.9999940 magnetization 
 augmentation part       34.7149580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5904
  0.9485  0.2323

  free energy =  -0.662551011358E+03  energy without entropy=  -0.662547715128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1638255E-01  (-0.2514477E-02)
 number of electron     559.9999940 magnetization 
 augmentation part       34.5914308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4988
  1.0143  0.2673  0.2149

  free energy =  -0.662534628806E+03  energy without entropy=  -0.662493479059E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.9782038E-02  (-0.2958817E-02)
 number of electron     559.9999940 magnetization 
 augmentation part       34.6765446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  1.6930  0.9293  0.3319  0.1682

  free energy =  -0.662524846768E+03  energy without entropy=  -0.662508546803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.5153390E-02  (-0.1713895E-02)
 number of electron     559.9999940 magnetization 
 augmentation part       34.5765923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9062
  2.2666  1.0632  0.6750  0.3611  0.1650

  free energy =  -0.662519693378E+03  energy without entropy=  -0.662476289532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.2638069E-02  (-0.3700016E-03)
 number of electron     559.9999940 magnetization 
 augmentation part       34.6385140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9082
  2.2559  0.9099  0.8818  0.8818  0.3554  0.1647

  free energy =  -0.662517055309E+03  energy without entropy=  -0.662486661734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1443945E-03  (-0.1116128E-03)
 number of electron     559.9999940 magnetization 
 augmentation part       34.6385140 magnetization 

  free energy =  -0.662516910915E+03  energy without entropy=  -0.662480082909E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1771       2 -39.0445       3 -38.3731       4 -38.3731       5 -39.3712
       6 -37.6545       7 -36.9609       8 -36.9609       9 -41.6076      10 -41.6076
      11 -44.7843      12 -44.7843      13 -44.5041      14 -45.1610      15 -44.4791
      16 -44.4791      17 -99.7767      18 -99.7767      19-100.1370      20-100.1370
      21 -95.7928      22 -95.7928      23 -95.8812      24 -95.8812      25 -97.0570
      26 -98.1458      27 -98.0639      28 -98.0639      29 -99.3008      30 -96.2329
      31 -95.8246      32 -95.8246      33 -79.6604      34 -79.6604      35 -79.5296
      36 -79.5296      37 -79.5045      38 -79.5045      39 -79.6114      40 -79.6114
      41 -80.0438      42 -80.0438      43 -79.6873      44 -79.6873      45 -78.9301
      46 -78.9301      47 -79.5927      48 -79.5927      49 -79.9913      50 -77.9584
      51 -77.9584      52 -80.2036      53 -80.2036      54 -80.2876      55 -80.2876
      56 -78.4386      57 -78.4386      58 -77.7396      59 -75.2786      60 -75.2786
      61 -75.6223      62 -75.6223      63 -75.3695      64 -75.3695      65 -75.3632
      66 -75.3632      67 -75.4819      68 -75.4819      69 -75.6639      70 -75.6639
      71 -75.5690      72 -75.5690      73 -75.7851      74 -75.7851      75 -81.5408
      76 -79.1693      77 -81.4445      78 -77.3942      79 -77.3942      80 -80.3055
      81 -80.3055      82 -81.1796      83 -81.1796      84 -77.4164      85 -77.4164
      86 -80.7277      87 -42.3675      88 -43.4123      89 -41.0915      90 -41.0915
      91 -41.8632      92 -41.8632      93 -43.3266      94 -43.3266      95 -43.5451
      96 -43.5451      97 -43.5426      98 -43.5426      99 -44.1475     100 -44.1475
     101 -42.0069     102 -42.0069     103 -42.4061     104 -42.4061     105 -41.6162
     106 -41.7759     107 -45.2192     108 -44.6189     109 -44.5316     110 -45.3482
     111 -43.9112     112 -45.2200     113 -39.7115     114 -39.7115     115 -41.1854
     116 -41.1854     117 -44.2655     118 -44.2655     119 -43.1542     120 -43.1542
     121 -44.1959     122 -44.1959     123 -45.0087     124 -45.0087     125 -41.2297
     126 -41.2297     127 -40.1164     128 -40.1164     129 -42.9419     130 -44.1336
 
 
 
 E-fermi :  -1.6909     XC(G=0):  -4.2131     alpha+bet : -3.1975

 Fermi energy:        -1.6909013106

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0762      2.00000
      2     -31.7849      2.00000
      3     -31.1010      2.00000
      4     -31.1009      2.00000
      5     -30.3768      2.00000
      6     -29.8937      2.00000
      7     -29.6983      2.00000
      8     -29.6968      2.00000
      9     -28.6439      2.00000
     10     -28.6367      2.00000
     11     -28.0724      2.00000
     12     -28.0667      2.00000
     13     -26.0876      2.00000
     14     -26.0226      2.00000
     15     -25.6997      2.00000
     16     -25.6947      2.00000
     17     -25.5083      2.00000
     18     -25.0350      2.00000
     19     -25.0252      2.00000
     20     -24.8392      2.00000
     21     -24.8293      2.00000
     22     -24.8131      2.00000
     23     -24.7933      2.00000
     24     -24.6393      2.00000
     25     -24.6016      2.00000
     26     -24.5092      2.00000
     27     -24.4510      2.00000
     28     -24.3712      2.00000
     29     -24.2417      2.00000
     30     -24.2408      2.00000
     31     -24.1128      2.00000
     32     -24.1121      2.00000
     33     -24.1052      2.00000
     34     -24.1040      2.00000
     35     -24.0598      2.00000
     36     -24.0595      2.00000
     37     -23.8637      2.00000
     38     -23.8623      2.00000
     39     -23.8318      2.00000
     40     -23.7881      2.00000
     41     -23.1504      2.00000
     42     -23.1492      2.00000
     43     -23.1475      2.00000
     44     -22.6020      2.00000
     45     -22.6016      2.00000
     46     -22.4497      2.00000
     47     -22.0730      2.00000
     48     -22.0683      2.00000
     49     -21.8979      2.00000
     50     -21.8965      2.00000
     51     -20.1948      2.00000
     52     -20.1917      2.00000
     53     -20.1467      2.00000
     54     -20.1442      2.00000
     55     -20.0747      2.00000
     56     -20.0741      2.00000
     57     -20.0541      2.00000
     58     -20.0521      2.00000
     59     -19.9087      2.00000
     60     -19.9078      2.00000
     61     -19.6296      2.00000
     62     -19.6215      2.00000
     63     -19.4057      2.00000
     64     -17.7731      2.00000
     65     -17.6378      2.00000
     66     -17.5647      2.00000
     67     -16.6163      2.00000
     68     -16.0628      2.00000
     69     -15.7235      2.00000
     70     -15.6321      2.00000
     71     -15.6132      2.00000
     72     -15.5138      2.00000
     73     -15.3547      2.00000
     74     -15.3365      2.00000
     75     -15.0572      2.00000
     76     -15.0464      2.00000
     77     -14.6828      2.00000
     78     -14.6681      2.00000
     79     -14.5960      2.00000
     80     -14.5925      2.00000
     81     -14.5586      2.00000
     82     -14.5522      2.00000
     83     -14.3166      2.00000
     84     -14.2283      2.00000
     85     -14.0910      2.00000
     86     -14.0534      2.00000
     87     -14.0026      2.00000
     88     -13.9501      2.00000
     89     -13.8806      2.00000
     90     -13.8582      2.00000
     91     -13.7927      2.00000
     92     -13.5842      2.00000
     93     -13.5627      2.00000
     94     -13.5436      2.00000
     95     -13.4449      2.00000
     96     -13.3860      2.00000
     97     -13.3377      2.00000
     98     -13.3019      2.00000
     99     -13.2933      2.00000
    100     -13.2291      2.00000
    101     -13.2095      2.00000
    102     -13.1788      2.00000
    103     -13.1416      2.00000
    104     -13.1387      2.00000
    105     -12.9454      2.00000
    106     -12.9249      2.00000
    107     -12.7433      2.00000
    108     -12.6971      2.00000
    109     -12.6799      2.00000
    110     -12.3337      2.00000
    111     -12.0728      2.00000
    112     -11.9743      2.00000
    113     -11.7682      2.00000
    114     -11.6701      2.00000
    115     -11.6130      2.00000
    116     -11.5786      2.00000
    117     -11.5750      2.00000
    118     -11.5360      2.00000
    119     -11.3539      2.00000
    120     -11.3333      2.00000
    121     -11.1549      2.00000
    122     -11.1451      2.00000
    123     -11.1030      2.00000
    124     -10.9229      2.00000
    125     -10.7869      2.00000
    126     -10.7572      2.00000
    127     -10.6727      2.00000
    128     -10.6593      2.00000
    129     -10.6240      2.00000
    130     -10.5507      2.00000
    131     -10.5406      2.00000
    132     -10.4480      2.00000
    133     -10.3135      2.00000
    134     -10.1900      2.00000
    135     -10.1883      2.00000
    136     -10.1432      2.00000
    137     -10.0668      2.00000
    138      -9.9804      2.00000
    139      -9.8827      2.00000
    140      -9.7080      2.00000
    141      -9.6854      2.00000
    142      -9.6574      2.00000
    143      -9.6254      2.00000
    144      -9.6234      2.00000
    145      -9.6040      2.00000
    146      -9.5375      2.00000
    147      -9.3603      2.00000
    148      -9.3023      2.00000
    149      -9.1856      2.00000
    150      -9.1144      2.00000
    151      -9.1115      2.00000
    152      -8.8167      2.00000
    153      -8.7568      2.00000
    154      -8.6242      2.00000
    155      -8.5813      2.00000
    156      -8.5098      2.00000
    157      -8.4053      2.00000
    158      -8.4001      2.00000
    159      -8.3033      2.00000
    160      -8.2391      2.00000
    161      -8.2204      2.00000
    162      -8.1710      2.00000
    163      -8.0842      2.00000
    164      -8.0735      2.00000
    165      -7.9958      2.00000
    166      -7.9541      2.00000
    167      -7.9386      2.00000
    168      -7.9259      2.00000
    169      -7.8928      2.00000
    170      -7.8858      2.00000
    171      -7.8480      2.00000
    172      -7.8254      2.00000
    173      -7.7970      2.00000
    174      -7.7247      2.00000
    175      -7.6952      2.00000
    176      -7.6389      2.00000
    177      -7.6299      2.00000
    178      -7.5645      2.00000
    179      -7.5536      2.00000
    180      -7.4634      2.00000
    181      -7.4049      2.00000
    182      -7.3746      2.00000
    183      -7.3297      2.00000
    184      -7.2860      2.00000
    185      -7.2368      2.00000
    186      -7.2137      2.00000
    187      -7.1856      2.00000
    188      -7.1240      2.00000
    189      -7.1189      2.00000
    190      -7.1105      2.00000
    191      -7.0605      2.00000
    192      -7.0346      2.00000
    193      -6.9774      2.00000
    194      -6.9569      2.00000
    195      -6.8444      2.00000
    196      -6.8307      2.00000
    197      -6.8154      2.00000
    198      -6.7801      2.00000
    199      -6.6823      2.00000
    200      -6.6634      2.00000
    201      -6.6266      2.00000
    202      -6.5798      2.00000
    203      -6.5580      2.00000
    204      -6.4788      2.00000
    205      -6.4442      2.00000
    206      -6.4046      2.00000
    207      -6.3891      2.00000
    208      -6.3566      2.00000
    209      -6.3074      2.00000
    210      -6.2770      2.00000
    211      -6.2529      2.00000
    212      -6.2091      2.00000
    213      -6.1529      2.00000
    214      -6.1298      2.00000
    215      -6.1010      2.00000
    216      -6.0613      2.00000
    217      -5.9881      2.00000
    218      -5.9030      2.00000
    219      -5.8638      2.00000
    220      -5.8244      2.00000
    221      -5.7811      2.00000
    222      -5.7576      2.00000
    223      -5.7055      2.00000
    224      -5.6623      2.00000
    225      -5.5999      2.00000
    226      -5.5567      2.00000
    227      -5.4773      2.00000
    228      -5.4481      2.00000
    229      -5.1935      2.00000
    230      -5.1672      2.00000
    231      -5.0987      2.00000
    232      -5.0236      2.00000
    233      -5.0040      2.00000
    234      -4.9591      2.00000
    235      -4.7225      2.00000
    236      -4.6965      2.00000
    237      -4.6368      2.00000
    238      -4.6071      2.00000
    239      -4.5900      2.00000
    240      -4.5531      2.00000
    241      -4.5071      2.00000
    242      -4.2539      2.00000
    243      -4.2296      2.00000
    244      -4.2073      2.00000
    245      -4.1710      2.00000
    246      -4.0891      2.00000
    247      -4.0209      2.00000
    248      -4.0098      2.00000
    249      -3.9837      2.00000
    250      -3.9380      2.00000
    251      -3.9329      2.00000
    252      -3.9187      2.00000
    253      -3.8658      2.00000
    254      -3.8400      2.00000
    255      -3.8067      2.00000
    256      -3.7888      2.00000
    257      -3.7130      2.00000
    258      -3.6669      2.00000
    259      -3.6542      2.00000
    260      -3.6539      2.00000
    261      -3.6436      2.00000
    262      -3.6345      2.00000
    263      -3.5774      2.00000
    264      -3.5407      2.00000
    265      -3.5083      2.00000
    266      -3.5013      2.00000
    267      -3.3957      2.00000
    268      -3.2918      2.00000
    269      -2.2105      2.00000
    270      -2.1595      2.00000
    271      -2.1374      2.00000
    272      -2.1120      2.00000
    273      -1.9908      2.00000
    274      -1.9725      2.00000
    275      -1.8544      2.00000
    276      -1.8328      1.99994
    277      -1.8249      1.99985
    278      -1.7689      1.97262
    279      -1.7652      1.96438
    280      -1.7238      1.64768
    281      -1.6819      0.79923
    282      -0.9553      0.00000
    283      -0.2477      0.00000
    284       0.1511      0.00000
    285       0.2402      0.00000
    286       0.5574      0.00000
    287       0.6722      0.00000
    288       0.6846      0.00000
    289       0.7100      0.00000
    290       1.0397      0.00000
    291       1.2013      0.00000
    292       1.3976      0.00000
    293       1.5616      0.00000
    294       1.5820      0.00000
    295       1.6781      0.00000
    296       1.8826      0.00000
    297       1.9500      0.00000
    298       2.0092      0.00000
    299       2.0521      0.00000
    300       2.1385      0.00000
    301       2.1907      0.00000
    302       2.3050      0.00000
    303       2.3174      0.00000
    304       2.3458      0.00000
    305       2.4220      0.00000
    306       2.5104      0.00000
    307       2.5253      0.00000
    308       2.6111      0.00000
    309       2.6326      0.00000
    310       2.6718      0.00000
    311       2.7237      0.00000
    312       2.7414      0.00000
    313       2.8097      0.00000
    314       2.8446      0.00000
    315       2.9074      0.00000
    316       2.9778      0.00000
    317       3.0049      0.00000
    318       3.0518      0.00000
    319       3.0783      0.00000
    320       3.0830      0.00000
    321       3.1288      0.00000
    322       3.1918      0.00000
    323       3.1968      0.00000
    324       3.2512      0.00000
    325       3.2899      0.00000
    326       3.3193      0.00000
    327       3.3820      0.00000
    328       3.4658      0.00000
    329       3.4756      0.00000
    330       3.4912      0.00000
    331       3.5386      0.00000
    332       3.5736      0.00000
    333       3.5892      0.00000
    334       3.6281      0.00000
    335       3.6431      0.00000
    336       3.6961      0.00000
    337       3.7129      0.00000
    338       3.7648      0.00000
    339       3.7693      0.00000
    340       3.8279      0.00000
    341       3.8508      0.00000
    342       3.8823      0.00000
    343       3.8838      0.00000
    344       3.9539      0.00000
    345       3.9952      0.00000
    346       4.0346      0.00000
    347       4.0712      0.00000
    348       4.0841      0.00000
    349       4.1197      0.00000
    350       4.1877      0.00000
    351       4.2061      0.00000
    352       4.2160      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0762      2.00000
      2     -31.7849      2.00000
      3     -31.1010      2.00000
      4     -31.1009      2.00000
      5     -30.3768      2.00000
      6     -29.8936      2.00000
      7     -29.6983      2.00000
      8     -29.6968      2.00000
      9     -28.6438      2.00000
     10     -28.6366      2.00000
     11     -28.0725      2.00000
     12     -28.0668      2.00000
     13     -26.0876      2.00000
     14     -26.0226      2.00000
     15     -25.6997      2.00000
     16     -25.6948      2.00000
     17     -25.5084      2.00000
     18     -25.0352      2.00000
     19     -25.0254      2.00000
     20     -24.8296      2.00000
     21     -24.8247      2.00000
     22     -24.8240      2.00000
     23     -24.7989      2.00000
     24     -24.6376      2.00000
     25     -24.5999      2.00000
     26     -24.5087      2.00000
     27     -24.4506      2.00000
     28     -24.3712      2.00000
     29     -24.2415      2.00000
     30     -24.2406      2.00000
     31     -24.1128      2.00000
     32     -24.1121      2.00000
     33     -24.1071      2.00000
     34     -24.1060      2.00000
     35     -24.0581      2.00000
     36     -24.0578      2.00000
     37     -23.8643      2.00000
     38     -23.8629      2.00000
     39     -23.8316      2.00000
     40     -23.7880      2.00000
     41     -23.1505      2.00000
     42     -23.1492      2.00000
     43     -23.1476      2.00000
     44     -22.6020      2.00000
     45     -22.6016      2.00000
     46     -22.4497      2.00000
     47     -22.0902      2.00000
     48     -22.0854      2.00000
     49     -21.8784      2.00000
     50     -21.8772      2.00000
     51     -20.1938      2.00000
     52     -20.1908      2.00000
     53     -20.1469      2.00000
     54     -20.1444      2.00000
     55     -20.0726      2.00000
     56     -20.0721      2.00000
     57     -20.0560      2.00000
     58     -20.0539      2.00000
     59     -19.9129      2.00000
     60     -19.9119      2.00000
     61     -19.6296      2.00000
     62     -19.6215      2.00000
     63     -19.4057      2.00000
     64     -17.7737      2.00000
     65     -17.6383      2.00000
     66     -17.5646      2.00000
     67     -16.6161      2.00000
     68     -16.0625      2.00000
     69     -15.7242      2.00000
     70     -15.6320      2.00000
     71     -15.6131      2.00000
     72     -15.5139      2.00000
     73     -15.3551      2.00000
     74     -15.3366      2.00000
     75     -15.0572      2.00000
     76     -15.0451      2.00000
     77     -14.6798      2.00000
     78     -14.6664      2.00000
     79     -14.5949      2.00000
     80     -14.5915      2.00000
     81     -14.5588      2.00000
     82     -14.5523      2.00000
     83     -14.3111      2.00000
     84     -14.2310      2.00000
     85     -14.0602      2.00000
     86     -14.0552      2.00000
     87     -14.0307      2.00000
     88     -13.9499      2.00000
     89     -13.8805      2.00000
     90     -13.8586      2.00000
     91     -13.8000      2.00000
     92     -13.5868      2.00000
     93     -13.5600      2.00000
     94     -13.5425      2.00000
     95     -13.4456      2.00000
     96     -13.3864      2.00000
     97     -13.3369      2.00000
     98     -13.3013      2.00000
     99     -13.2933      2.00000
    100     -13.2299      2.00000
    101     -13.2093      2.00000
    102     -13.1785      2.00000
    103     -13.1415      2.00000
    104     -13.1389      2.00000
    105     -12.9173      2.00000
    106     -12.8976      2.00000
    107     -12.7817      2.00000
    108     -12.7309      2.00000
    109     -12.6626      2.00000
    110     -12.3364      2.00000
    111     -12.0418      2.00000
    112     -12.0238      2.00000
    113     -11.7707      2.00000
    114     -11.6830      2.00000
    115     -11.6725      2.00000
    116     -11.6520      2.00000
    117     -11.5209      2.00000
    118     -11.4850      2.00000
    119     -11.3261      2.00000
    120     -11.2978      2.00000
    121     -11.1484      2.00000
    122     -11.1443      2.00000
    123     -11.0970      2.00000
    124     -10.9249      2.00000
    125     -10.8073      2.00000
    126     -10.7804      2.00000
    127     -10.6578      2.00000
    128     -10.5589      2.00000
    129     -10.5391      2.00000
    130     -10.5087      2.00000
    131     -10.5016      2.00000
    132     -10.4256      2.00000
    133     -10.3199      2.00000
    134     -10.1879      2.00000
    135     -10.1797      2.00000
    136     -10.1415      2.00000
    137     -10.0698      2.00000
    138     -10.0604      2.00000
    139      -9.9772      2.00000
    140      -9.9624      2.00000
    141      -9.8818      2.00000
    142      -9.7086      2.00000
    143      -9.6842      2.00000
    144      -9.6492      2.00000
    145      -9.6446      2.00000
    146      -9.4873      2.00000
    147      -9.3549      2.00000
    148      -9.0651      2.00000
    149      -9.0498      2.00000
    150      -8.9848      2.00000
    151      -8.9510      2.00000
    152      -8.8519      2.00000
    153      -8.8148      2.00000
    154      -8.5556      2.00000
    155      -8.5186      2.00000
    156      -8.4407      2.00000
    157      -8.4275      2.00000
    158      -8.3913      2.00000
    159      -8.3824      2.00000
    160      -8.2660      2.00000
    161      -8.2072      2.00000
    162      -8.1987      2.00000
    163      -8.1455      2.00000
    164      -8.1394      2.00000
    165      -8.1064      2.00000
    166      -8.0371      2.00000
    167      -7.9585      2.00000
    168      -7.9574      2.00000
    169      -7.9191      2.00000
    170      -7.8730      2.00000
    171      -7.8186      2.00000
    172      -7.7233      2.00000
    173      -7.7082      2.00000
    174      -7.6812      2.00000
    175      -7.6709      2.00000
    176      -7.6494      2.00000
    177      -7.6407      2.00000
    178      -7.5347      2.00000
    179      -7.4841      2.00000
    180      -7.4563      2.00000
    181      -7.4367      2.00000
    182      -7.4271      2.00000
    183      -7.3364      2.00000
    184      -7.2594      2.00000
    185      -7.2554      2.00000
    186      -7.2213      2.00000
    187      -7.2063      2.00000
    188      -7.1381      2.00000
    189      -7.1296      2.00000
    190      -7.1027      2.00000
    191      -7.0590      2.00000
    192      -7.0325      2.00000
    193      -6.9958      2.00000
    194      -6.9871      2.00000
    195      -6.8364      2.00000
    196      -6.8224      2.00000
    197      -6.8138      2.00000
    198      -6.7782      2.00000
    199      -6.6755      2.00000
    200      -6.6630      2.00000
    201      -6.6287      2.00000
    202      -6.5823      2.00000
    203      -6.5449      2.00000
    204      -6.4802      2.00000
    205      -6.4353      2.00000
    206      -6.4194      2.00000
    207      -6.3899      2.00000
    208      -6.3681      2.00000
    209      -6.3061      2.00000
    210      -6.3004      2.00000
    211      -6.2237      2.00000
    212      -6.2038      2.00000
    213      -6.1623      2.00000
    214      -6.1185      2.00000
    215      -6.1111      2.00000
    216      -6.0585      2.00000
    217      -5.9617      2.00000
    218      -5.8863      2.00000
    219      -5.8699      2.00000
    220      -5.8352      2.00000
    221      -5.8066      2.00000
    222      -5.7677      2.00000
    223      -5.7085      2.00000
    224      -5.6624      2.00000
    225      -5.5981      2.00000
    226      -5.5584      2.00000
    227      -5.4409      2.00000
    228      -5.4231      2.00000
    229      -5.1980      2.00000
    230      -5.1671      2.00000
    231      -5.1002      2.00000
    232      -5.0112      2.00000
    233      -4.9916      2.00000
    234      -4.9553      2.00000
    235      -4.7448      2.00000
    236      -4.7147      2.00000
    237      -4.6844      2.00000
    238      -4.6820      2.00000
    239      -4.5854      2.00000
    240      -4.5404      2.00000
    241      -4.4948      2.00000
    242      -4.2519      2.00000
    243      -4.2440      2.00000
    244      -4.1664      2.00000
    245      -4.1207      2.00000
    246      -4.0723      2.00000
    247      -4.0276      2.00000
    248      -4.0190      2.00000
    249      -4.0051      2.00000
    250      -3.9482      2.00000
    251      -3.9402      2.00000
    252      -3.9009      2.00000
    253      -3.8730      2.00000
    254      -3.8232      2.00000
    255      -3.8069      2.00000
    256      -3.8036      2.00000
    257      -3.7309      2.00000
    258      -3.7096      2.00000
    259      -3.6743      2.00000
    260      -3.6584      2.00000
    261      -3.6513      2.00000
    262      -3.6435      2.00000
    263      -3.5741      2.00000
    264      -3.5348      2.00000
    265      -3.4993      2.00000
    266      -3.4987      2.00000
    267      -3.4013      2.00000
    268      -3.2940      2.00000
    269      -2.2077      2.00000
    270      -2.1536      2.00000
    271      -2.1238      2.00000
    272      -2.1198      2.00000
    273      -1.9741      2.00000
    274      -1.9568      2.00000
    275      -1.8557      2.00000
    276      -1.8380      1.99997
    277      -1.8333      1.99994
    278      -1.7753      1.98307
    279      -1.7642      1.96188
    280      -1.7254      1.67146
    281      -1.4660      0.00000
    282      -0.8167      0.00000
    283      -0.3462      0.00000
    284      -0.1178      0.00000
    285      -0.0835      0.00000
    286       0.4531      0.00000
    287       0.6505      0.00000
    288       0.7579      0.00000
    289       1.0734      0.00000
    290       1.1142      0.00000
    291       1.3311      0.00000
    292       1.5033      0.00000
    293       1.5388      0.00000
    294       1.6052      0.00000
    295       1.7242      0.00000
    296       1.7434      0.00000
    297       1.9386      0.00000
    298       1.9842      0.00000
    299       2.0792      0.00000
    300       2.1711      0.00000
    301       2.2581      0.00000
    302       2.2843      0.00000
    303       2.3562      0.00000
    304       2.4151      0.00000
    305       2.4993      0.00000
    306       2.5080      0.00000
    307       2.5497      0.00000
    308       2.6329      0.00000
    309       2.7001      0.00000
    310       2.7367      0.00000
    311       2.7826      0.00000
    312       2.8314      0.00000
    313       2.8475      0.00000
    314       2.9075      0.00000
    315       2.9279      0.00000
    316       2.9956      0.00000
    317       3.0149      0.00000
    318       3.0435      0.00000
    319       3.0440      0.00000
    320       3.0948      0.00000
    321       3.1412      0.00000
    322       3.1500      0.00000
    323       3.2275      0.00000
    324       3.2585      0.00000
    325       3.2665      0.00000
    326       3.3135      0.00000
    327       3.3850      0.00000
    328       3.3979      0.00000
    329       3.4356      0.00000
    330       3.4799      0.00000
    331       3.5247      0.00000
    332       3.5401      0.00000
    333       3.5778      0.00000
    334       3.5814      0.00000
    335       3.6070      0.00000
    336       3.6116      0.00000
    337       3.6434      0.00000
    338       3.7090      0.00000
    339       3.7328      0.00000
    340       3.8220      0.00000
    341       3.8446      0.00000
    342       3.8523      0.00000
    343       3.8591      0.00000
    344       3.8771      0.00000
    345       3.8974      0.00000
    346       3.9571      0.00000
    347       3.9906      0.00000
    348       4.0106      0.00000
    349       4.0407      0.00000
    350       4.0731      0.00000
    351       4.1006      0.00000
    352       4.1599      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.656  -0.258  -0.000  -0.003   0.004  -0.000  -0.003   0.003
 -0.258  -1.889  -0.000  -0.003   0.005  -0.000  -0.003   0.005
 -0.000  -0.000 -17.221  -0.000  -0.000 -16.958  -0.000  -0.000
 -0.003  -0.003  -0.000 -17.235  -0.004  -0.000 -16.972  -0.004
  0.004   0.005  -0.000  -0.004 -17.235  -0.000  -0.004 -16.971
 -0.000  -0.000 -16.958  -0.000  -0.000 -16.692  -0.000  -0.000
 -0.003  -0.003  -0.000 -16.972  -0.004  -0.000 -16.705  -0.004
  0.003   0.005  -0.000  -0.004 -16.971  -0.000  -0.004 -16.705
 -0.000  -0.000   0.005  -0.000  -0.000   0.004  -0.000  -0.000
 -0.000  -0.000  -0.004  -0.000  -0.000  -0.003  -0.000  -0.000
 -0.003  -0.001   0.000  -0.004  -0.003   0.000  -0.004  -0.003
 -0.004  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.002
 -0.005  -0.001   0.000   0.001   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.051   0.081   0.000   0.052  -0.082   0.000   0.000   0.002   0.003   0.004
 -0.006   0.209   0.000   0.078  -0.222   0.000  -0.050   0.173   0.000   0.000  -0.008  -0.011  -0.011
  0.000   0.000   3.802   0.000   0.000  -1.708   0.000   0.000  -0.071   0.057   0.000   0.000   0.000
 -0.051   0.078   0.000   2.819  -0.388   0.000  -0.882   0.333   0.000   0.000   0.016  -0.019  -0.042
  0.081  -0.222   0.000  -0.388   2.852   0.000   0.333  -0.913   0.000   0.000   0.038  -0.021  -0.013
  0.000   0.000  -1.708   0.000   0.000   1.630   0.000   0.000   0.056  -0.045   0.000   0.000   0.000
  0.052  -0.050   0.000  -0.882   0.333   0.000   0.954  -0.280   0.000   0.000  -0.007   0.011   0.036
 -0.082   0.173   0.000   0.333  -0.913   0.000  -0.280   0.982   0.000   0.000  -0.029   0.022   0.004
  0.000   0.000  -0.071   0.000   0.000   0.056   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.057   0.000   0.000  -0.045   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.008   0.000   0.016   0.038   0.000  -0.007  -0.029   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.011   0.000  -0.019  -0.021   0.000   0.011   0.022   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.042  -0.013   0.000   0.036   0.004   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196495
  Edisp (eV):   -8.18901

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88819.15271 87856.50256-99403.79541     0.00000    -0.00000   299.27970
  Hartree 97980.35061 97684.85220-86025.15441     0.00000    -0.00000   196.12937
  E(xc)   -2500.67956 -2504.45877 -2505.84549     0.00000    -0.00000     0.54451
  Local  ************************177704.16521     0.00000     0.00000  -459.59598
  n-local  -661.41232  -680.78125  -683.47313     0.00000     0.00000    -2.74836
  augment   150.19657   159.37426   161.68348     0.00000    -0.00000    -1.69385
  Kinetic 10097.72170 10288.54459 10283.27257     0.00000    -0.00000   -31.12721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.44153    -8.47262    -6.80255     0.00000    -0.00000     0.14626
  -------------------------------------------------------------------------------------
  Total     -14.35752    -0.20336    -7.30181     0.00000     0.00000     0.93443
  in kB      -6.24326    -0.08843    -3.17514     0.00000     0.00000     0.40633
  external pressure =       -3.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.205E+03 0.395E-16 0.756E+03   -.203E+03 -.405E-12 -.757E+03   -.208E+01 0.000E+00 0.121E+01   0.113E+00 0.214E-11 -.291E+00
   -.136E+03 0.210E-11 -.361E+02   0.137E+03 -.142E-11 0.337E+02   -.142E+01 0.000E+00 0.262E+01   0.124E-01 0.108E-11 -.353E+00
   0.245E+02 -.377E+02 0.122E+03   -.250E+02 0.369E+02 -.126E+03   0.390E+00 0.722E+00 0.405E+01   0.240E-01 0.261E-01 -.270E+00
   0.245E+02 0.377E+02 0.122E+03   -.250E+02 -.369E+02 -.126E+03   0.390E+00 -.722E+00 0.405E+01   0.240E-01 -.261E-01 -.270E+00
   -.115E+03 -.297E-12 0.766E+02   0.114E+03 0.751E-13 -.789E+02   0.960E+00 0.000E+00 0.272E+01   -.166E-01 -.105E-11 -.187E+00
   0.150E+03 -.241E-12 0.120E+04   -.146E+03 0.106E-12 -.120E+04   -.352E+01 0.000E+00 -.258E+01   0.419E-01 -.886E-12 0.442E-02
   -.136E+03 -.111E+03 0.985E+03   0.136E+03 0.110E+03 -.985E+03   0.375E+00 0.107E+01 0.460E+00   -.996E-01 -.177E-01 -.187E+00
   -.136E+03 0.111E+03 0.985E+03   0.136E+03 -.110E+03 -.985E+03   0.375E+00 -.107E+01 0.460E+00   -.996E-01 0.177E-01 -.187E+00
   0.121E+02 -.204E+02 0.952E+02   -.121E+02 0.201E+02 -.970E+02   0.135E-01 0.325E+00 0.198E+01   -.449E-02 -.115E-01 -.741E-01
   0.121E+02 0.204E+02 0.952E+02   -.121E+02 -.201E+02 -.970E+02   0.135E-01 -.325E+00 0.198E+01   -.449E-02 0.115E-01 -.741E-01
   0.129E+02 0.851E+01 -.190E+03   -.134E+02 -.813E+01 0.190E+03   0.457E+00 -.411E+00 -.125E+00   -.977E-02 0.405E-01 -.528E-01
   0.129E+02 -.851E+01 -.190E+03   -.134E+02 0.813E+01 0.190E+03   0.457E+00 0.411E+00 -.125E+00   -.977E-02 -.405E-01 -.528E-01
   -.933E+01 -.203E-12 -.222E+03   0.920E+01 -.656E-12 0.222E+03   0.228E+00 0.000E+00 0.627E+00   -.136E-02 0.300E-13 -.247E-01
   0.105E+02 -.788E-13 -.256E+03   -.101E+02 -.205E-12 0.253E+03   -.440E+00 0.000E+00 0.344E+01   0.597E-02 0.878E-13 -.729E-01
   0.138E+02 -.165E+02 -.150E+03   -.135E+02 0.166E+02 0.150E+03   -.265E+00 -.301E+00 0.386E+00   0.655E-02 0.253E-01 -.436E-01
   0.138E+02 0.165E+02 -.150E+03   -.135E+02 -.166E+02 0.150E+03   -.265E+00 0.301E+00 0.386E+00   0.655E-02 -.253E-01 -.436E-01
   -.151E+02 0.368E+02 -.306E+03   0.179E+02 -.360E+02 0.300E+03   -.296E+01 -.101E+01 0.648E+01   -.760E-04 0.523E-01 -.144E+00
   -.151E+02 -.368E+02 -.306E+03   0.179E+02 0.360E+02 0.300E+03   -.296E+01 0.101E+01 0.648E+01   -.760E-04 -.523E-01 -.144E+00
   -.221E+01 0.334E+02 -.372E+03   0.182E+01 -.305E+02 0.371E+03   0.451E+00 -.285E+01 0.982E+00   0.121E-01 0.112E+00 -.228E+00
   -.221E+01 -.334E+02 -.372E+03   0.182E+01 0.305E+02 0.371E+03   0.451E+00 0.285E+01 0.982E+00   0.121E-01 -.112E+00 -.228E+00
   0.454E+02 0.251E+02 0.733E+03   -.462E+02 -.233E+02 -.736E+03   0.883E+00 -.172E+01 0.404E+01   -.318E-01 0.391E-01 -.175E+00
   0.454E+02 -.251E+02 0.733E+03   -.462E+02 0.233E+02 -.736E+03   0.883E+00 0.172E+01 0.404E+01   -.318E-01 -.391E-01 -.175E+00
   -.405E+02 0.563E+02 0.645E+03   0.414E+02 -.554E+02 -.650E+03   -.995E+00 -.810E+00 0.478E+01   0.305E-01 0.364E-01 -.134E+00
   -.405E+02 -.563E+02 0.645E+03   0.414E+02 0.554E+02 -.650E+03   -.995E+00 0.810E+00 0.478E+01   0.305E-01 -.364E-01 -.134E+00
   0.140E+03 -.131E-11 -.613E+02   -.140E+03 -.799E-12 0.609E+02   0.636E+00 0.000E+00 0.619E+00   -.224E-01 0.110E-11 -.295E+00
   0.557E+02 0.338E-11 -.796E+03   -.562E+02 -.981E-12 0.796E+03   0.665E+00 0.000E+00 -.249E+00   -.397E-01 0.144E-13 -.116E+00
   0.587E+02 -.106E+03 -.270E+03   -.593E+02 0.106E+03 0.269E+03   0.638E+00 -.576E+00 0.128E+01   -.964E-02 0.457E-01 -.165E+00
   0.587E+02 0.106E+03 -.270E+03   -.593E+02 -.106E+03 0.269E+03   0.638E+00 0.576E+00 0.128E+01   -.964E-02 -.457E-01 -.165E+00
   0.690E+02 0.119E-11 0.192E+03   -.704E+02 -.262E-11 -.197E+03   0.133E+01 0.000E+00 0.546E+01   -.802E-02 -.130E-11 -.158E+00
   0.730E+02 0.188E-11 0.692E+03   -.737E+02 0.136E-12 -.693E+03   0.657E+00 0.000E+00 0.106E+01   -.145E-01 -.100E-11 -.114E+00
   -.347E+02 -.641E+02 0.269E+03   0.342E+02 0.642E+02 -.269E+03   0.438E+00 -.143E+00 0.654E+00   0.335E-01 -.201E-01 -.242E+00
   -.347E+02 0.641E+02 0.269E+03   0.342E+02 -.642E+02 -.269E+03   0.438E+00 0.143E+00 0.654E+00   0.335E-01 0.201E-01 -.242E+00
   0.159E+02 -.103E+03 -.868E+03   -.158E+02 0.124E+03 0.907E+03   -.569E-01 -.207E+02 -.387E+02   0.264E-01 0.161E+00 -.165E+00
   0.159E+02 0.103E+03 -.868E+03   -.158E+02 -.124E+03 0.907E+03   -.569E-01 0.207E+02 -.387E+02   0.264E-01 -.161E+00 -.165E+00
   -.610E+02 0.291E+03 -.531E+03   0.658E+02 -.326E+03 0.547E+03   -.468E+01 0.347E+02 -.149E+02   -.280E-01 0.962E-01 -.158E+00
   -.610E+02 -.291E+03 -.531E+03   0.658E+02 0.326E+03 0.547E+03   -.468E+01 -.347E+02 -.149E+02   -.280E-01 -.962E-01 -.158E+00
   0.208E+03 0.417E+02 -.167E+03   -.246E+03 -.441E+02 0.150E+03   0.373E+02 0.241E+01 0.174E+02   0.130E-02 0.572E-01 -.145E+00
   0.208E+03 -.417E+02 -.167E+03   -.246E+03 0.441E+02 0.150E+03   0.373E+02 -.241E+01 0.174E+02   0.130E-02 -.572E-01 -.145E+00
   -.507E+02 -.133E+03 -.656E+03   0.559E+02 0.154E+03 0.680E+03   -.510E+01 -.216E+02 -.244E+02   -.301E-02 0.320E-01 -.105E+00
   -.507E+02 0.133E+03 -.656E+03   0.559E+02 -.154E+03 0.680E+03   -.510E+01 0.216E+02 -.244E+02   -.301E-02 -.320E-01 -.105E+00
   -.137E+03 0.220E+03 -.501E+03   0.156E+03 -.254E+03 0.505E+03   -.187E+02 0.338E+02 -.351E+01   0.631E-01 0.102E+00 -.314E+00
   -.137E+03 -.220E+03 -.501E+03   0.156E+03 0.254E+03 0.505E+03   -.187E+02 -.338E+02 -.351E+01   0.631E-01 -.102E+00 -.314E+00
   0.254E+03 0.213E+02 -.158E+03   -.294E+03 -.259E+02 0.132E+03   0.396E+02 0.459E+01 0.262E+02   -.179E-01 0.869E-01 -.228E+00
   0.254E+03 -.213E+02 -.158E+03   -.294E+03 0.259E+02 0.132E+03   0.396E+02 -.459E+01 0.262E+02   -.179E-01 -.869E-01 -.228E+00
   -.184E+03 -.519E+02 0.688E+02   0.215E+03 0.618E+02 -.111E+03   -.308E+02 -.982E+01 0.419E+02   -.177E-01 0.380E-01 -.140E+00
   -.184E+03 0.519E+02 0.688E+02   0.215E+03 -.618E+02 -.111E+03   -.308E+02 0.982E+01 0.419E+02   -.177E-01 -.380E-01 -.140E+00
   -.179E+03 -.470E+02 -.529E+02   0.210E+03 0.611E+02 0.192E+02   -.314E+02 -.143E+02 0.340E+02   0.214E-01 0.750E-01 -.196E+00
   -.179E+03 0.470E+02 -.529E+02   0.210E+03 -.611E+02 0.192E+02   -.314E+02 0.143E+02 0.340E+02   0.214E-01 -.750E-01 -.196E+00
   0.818E+02 0.275E-11 -.550E+03   -.584E+02 -.688E-12 0.560E+03   -.232E+02 0.000E+00 -.951E+01   -.133E+00 0.508E-12 -.389E+00
   0.305E+02 0.435E+02 -.418E+00   -.174E+02 -.754E+01 0.150E+02   -.131E+02 -.360E+02 -.144E+02   0.161E-01 0.183E-01 -.219E+00
   0.305E+02 -.435E+02 -.418E+00   -.174E+02 0.754E+01 0.150E+02   -.131E+02 0.360E+02 -.144E+02   0.161E-01 -.183E-01 -.219E+00
   -.799E+02 -.263E+02 -.746E+03   0.846E+02 0.656E+01 0.776E+03   -.473E+01 0.196E+02 -.300E+02   -.175E-01 0.762E-01 -.950E-01
   -.799E+02 0.263E+02 -.746E+03   0.846E+02 -.656E+01 0.776E+03   -.473E+01 -.196E+02 -.300E+02   -.175E-01 -.762E-01 -.950E-01
   -.388E+02 0.114E+03 -.698E+03   0.250E+02 -.844E+02 0.719E+03   0.137E+02 -.295E+02 -.207E+02   0.464E-01 0.130E+00 -.137E+00
   -.388E+02 -.114E+03 -.698E+03   0.250E+02 0.844E+02 0.719E+03   0.137E+02 0.295E+02 -.207E+02   0.464E-01 -.130E+00 -.137E+00
   -.235E+02 0.194E+02 0.152E+03   0.182E+02 -.150E+02 -.193E+03   0.527E+01 -.436E+01 0.409E+02   -.324E-01 0.722E-02 -.221E+00
   -.235E+02 -.194E+02 0.152E+03   0.182E+02 0.150E+02 -.193E+03   0.527E+01 0.436E+01 0.409E+02   -.324E-01 -.722E-02 -.221E+00
   -.539E+02 -.156E-12 0.462E+03   0.479E+02 -.242E-12 -.506E+03   0.610E+01 0.000E+00 0.438E+02   -.340E-01 0.111E-11 -.190E+00
   -.143E+03 -.204E+03 0.903E+03   0.159E+03 0.243E+03 -.929E+03   -.154E+02 -.384E+02 0.258E+02   0.547E-02 -.266E-01 -.848E-02
   -.143E+03 0.204E+03 0.903E+03   0.159E+03 -.243E+03 -.929E+03   -.154E+02 0.384E+02 0.258E+02   0.547E-02 0.266E-01 -.848E-02
   0.247E+01 0.320E+03 0.721E+03   0.454E+01 -.361E+03 -.724E+03   -.704E+01 0.411E+02 0.343E+01   -.297E-01 0.155E+00 -.996E-01
   0.247E+01 -.320E+03 0.721E+03   0.454E+01 0.361E+03 -.724E+03   -.704E+01 -.411E+02 0.343E+01   -.297E-01 -.155E+00 -.996E-01
   -.177E+03 -.104E+03 0.994E+03   0.209E+03 0.123E+03 -.103E+04   -.324E+02 -.194E+02 0.309E+02   -.122E+00 0.104E-02 0.431E-01
   -.177E+03 0.104E+03 0.994E+03   0.209E+03 -.123E+03 -.103E+04   -.324E+02 0.194E+02 0.309E+02   -.122E+00 -.104E-02 0.431E-01
   0.313E+03 -.472E+01 0.879E+03   -.358E+03 0.109E+02 -.898E+03   0.452E+02 -.623E+01 0.184E+02   0.120E+00 0.681E-02 -.130E-01
   0.313E+03 0.472E+01 0.879E+03   -.358E+03 -.109E+02 -.898E+03   0.452E+02 0.623E+01 0.184E+02   0.120E+00 -.681E-02 -.130E-01
   0.724E+02 0.175E+03 0.881E+03   -.938E+02 -.205E+03 -.908E+03   0.213E+02 0.295E+02 0.277E+02   0.334E-01 0.687E-01 0.976E-02
   0.724E+02 -.175E+03 0.881E+03   -.938E+02 0.205E+03 -.908E+03   0.213E+02 -.295E+02 0.277E+02   0.334E-01 -.687E-01 0.976E-02
   -.207E+03 0.211E+03 0.503E+03   0.239E+03 -.235E+03 -.488E+03   -.316E+02 0.233E+02 -.141E+02   -.393E-01 0.479E-01 -.131E+00
   -.207E+03 -.211E+03 0.503E+03   0.239E+03 0.235E+03 -.488E+03   -.316E+02 -.233E+02 -.141E+02   -.393E-01 -.479E-01 -.131E+00
   0.145E+02 -.134E+03 0.259E+03   -.106E+02 0.153E+03 -.227E+03   -.398E+01 -.197E+02 -.320E+02   -.203E-01 -.265E-01 -.259E+00
   0.145E+02 0.134E+03 0.259E+03   -.106E+02 -.153E+03 -.227E+03   -.398E+01 0.197E+02 -.320E+02   -.203E-01 0.265E-01 -.259E+00
   0.981E+02 -.549E+01 0.258E+03   -.115E+03 0.178E+02 -.230E+03   0.167E+02 -.123E+02 -.270E+02   0.315E-01 0.283E-02 -.182E+00
   0.981E+02 0.549E+01 0.258E+03   -.115E+03 -.178E+02 -.230E+03   0.167E+02 0.123E+02 -.270E+02   0.315E-01 -.283E-02 -.182E+00
   -.723E+01 0.112E-11 -.791E+03   -.184E+02 -.541E-12 0.769E+03   0.255E+02 0.000E+00 0.226E+02   0.232E+00 0.229E-12 -.123E+00
   0.558E+02 -.181E-11 -.854E+03   -.610E+02 -.157E-12 0.826E+03   0.515E+01 0.000E+00 0.283E+02   0.141E-01 0.329E-12 -.215E-01
   -.723E+02 0.170E-12 -.828E+03   0.493E+02 0.412E-13 0.797E+03   0.229E+02 0.000E+00 0.307E+02   -.185E-02 0.494E-12 0.246E-02
   0.118E+02 0.639E+02 0.243E+03   -.188E+02 -.482E+02 -.214E+03   0.699E+01 -.156E+02 -.287E+02   -.263E-01 0.207E-01 -.168E+00
   0.118E+02 -.639E+02 0.243E+03   -.188E+02 0.482E+02 -.214E+03   0.699E+01 0.156E+02 -.287E+02   -.263E-01 -.207E-01 -.168E+00
   0.993E+02 0.427E+02 -.781E+03   -.125E+03 -.428E+02 0.759E+03   0.256E+02 0.184E-01 0.218E+02   0.158E-01 0.938E-01 -.505E-01
   0.993E+02 -.427E+02 -.781E+03   -.125E+03 0.428E+02 0.759E+03   0.256E+02 -.184E-01 0.218E+02   0.158E-01 -.938E-01 -.505E-01
   0.405E+02 0.487E+01 -.785E+03   -.409E+02 0.207E+02 0.764E+03   0.484E+00 -.259E+02 0.217E+02   -.161E+00 0.226E+00 -.131E+00
   0.405E+02 -.487E+01 -.785E+03   -.409E+02 -.207E+02 0.764E+03   0.484E+00 0.259E+02 0.217E+02   -.161E+00 -.226E+00 -.131E+00
   -.170E+02 0.211E+02 0.360E+03   0.228E+02 0.669E+01 -.340E+03   -.581E+01 -.278E+02 -.206E+02   0.220E-01 0.299E-01 -.162E+00
   -.170E+02 -.211E+02 0.360E+03   0.228E+02 -.669E+01 -.340E+03   -.581E+01 0.278E+02 -.206E+02   0.220E-01 -.299E-01 -.162E+00
   0.496E+02 0.235E-11 -.413E+03   -.142E+02 -.469E-11 0.416E+03   -.355E+02 0.000E+00 -.278E+01   0.108E-02 -.205E-12 -.984E-01
   0.319E+02 0.254E-12 0.432E+00   -.326E+02 -.129E-12 -.673E+01   0.660E+00 0.000E+00 0.620E+01   -.993E-02 0.108E-12 -.519E-01
   0.784E+02 -.110E-12 -.118E+03   -.854E+02 -.134E-12 0.121E+03   0.699E+01 0.000E+00 -.313E+01   -.299E-01 0.684E-13 -.415E-01
   0.642E+02 0.245E+02 0.318E+02   -.711E+02 -.259E+02 -.337E+02   0.689E+01 0.128E+01 0.198E+01   0.388E-02 0.308E-02 -.362E-01
   0.642E+02 -.245E+02 0.318E+02   -.711E+02 0.259E+02 -.337E+02   0.689E+01 -.128E+01 0.198E+01   0.388E-02 -.308E-02 -.362E-01
   -.179E+02 0.864E+02 -.599E+00   0.213E+02 -.938E+02 0.459E+00   -.344E+01 0.744E+01 0.249E+00   0.102E-02 0.352E-02 -.385E-01
   -.179E+02 -.864E+02 -.599E+00   0.213E+02 0.938E+02 0.459E+00   -.344E+01 -.744E+01 0.249E+00   0.102E-02 -.352E-02 -.385E-01
   -.550E+02 -.414E+02 -.649E+02   0.606E+02 0.441E+02 0.609E+02   -.566E+01 -.263E+01 0.387E+01   -.596E-03 0.999E-02 -.189E-01
   -.550E+02 0.414E+02 -.649E+02   0.606E+02 -.441E+02 0.609E+02   -.566E+01 0.263E+01 0.387E+01   -.596E-03 -.999E-02 -.189E-01
   0.247E+02 -.415E+02 -.955E+02   -.311E+02 0.450E+02 0.937E+02   0.635E+01 -.353E+01 0.184E+01   -.277E-02 0.852E-02 -.169E-01
   0.247E+02 0.415E+02 -.955E+02   -.311E+02 -.450E+02 0.937E+02   0.635E+01 0.353E+01 0.184E+01   -.277E-02 -.852E-02 -.169E-01
   -.611E+02 0.374E+02 -.704E+02   0.684E+02 -.372E+02 0.673E+02   -.718E+01 -.157E+00 0.323E+01   0.194E-02 0.159E-01 -.234E-01
   -.611E+02 -.374E+02 -.704E+02   0.684E+02 0.372E+02 0.673E+02   -.718E+01 0.157E+00 0.323E+01   0.194E-02 -.159E-01 -.234E-01
   0.842E+01 0.903E+02 -.989E+02   -.116E+02 -.979E+02 0.981E+02   0.322E+01 0.767E+01 0.761E+00   0.922E-02 0.169E-01 -.259E-01
   0.842E+01 -.903E+02 -.989E+02   -.116E+02 0.979E+02 0.981E+02   0.322E+01 -.767E+01 0.761E+00   0.922E-02 -.169E-01 -.259E-01
   0.125E+02 0.683E+02 -.241E+02   -.138E+02 -.753E+02 0.279E+02   0.131E+01 0.699E+01 -.380E+01   -.424E-02 0.350E-02 -.375E-01
   0.125E+02 -.683E+02 -.241E+02   -.138E+02 0.753E+02 0.279E+02   0.131E+01 -.699E+01 -.380E+01   -.424E-02 -.350E-02 -.375E-01
   -.353E+02 -.513E+02 -.405E+02   0.390E+02 0.569E+02 0.460E+02   -.358E+01 -.555E+01 -.533E+01   -.344E-02 0.344E-02 -.320E-01
   -.353E+02 0.513E+02 -.405E+02   0.390E+02 -.569E+02 0.460E+02   -.358E+01 0.555E+01 -.533E+01   -.344E-02 -.344E-02 -.320E-01
   0.544E+02 0.186E-13 0.837E+00   -.608E+02 -.621E-13 0.438E+01   0.639E+01 0.000E+00 -.523E+01   -.702E-02 0.160E-12 -.344E-01
   -.757E+02 -.149E-12 0.295E+02   0.831E+02 -.574E-13 -.258E+02   -.739E+01 0.000E+00 -.365E+01   -.242E-02 0.180E-12 -.310E-01
   0.162E+01 -.460E-13 -.215E+03   -.205E+01 -.601E-13 0.223E+03   0.338E+00 0.000E+00 -.826E+01   0.288E-01 -.177E-15 0.383E-01
   -.804E+02 -.242E-12 -.107E+03   0.878E+02 -.121E-12 0.105E+03   -.744E+01 0.000E+00 0.198E+01   0.346E-01 0.169E-13 -.176E-01
   0.824E+02 0.165E-12 -.141E+03   -.888E+02 -.239E-12 0.147E+03   0.624E+01 0.000E+00 -.568E+01   0.210E-02 -.334E-13 -.141E-01
   0.127E+02 0.389E-13 -.218E+03   -.153E+02 0.166E-13 0.226E+03   0.273E+01 0.000E+00 -.803E+01   -.142E-02 0.740E-13 0.369E-02
   0.603E+01 -.142E-13 -.225E+03   -.585E+01 0.115E-13 0.234E+03   -.167E+00 0.000E+00 -.837E+01   0.931E-03 0.511E-13 0.253E-02
   -.966E+02 0.159E-13 -.136E+03   0.105E+03 0.162E-13 0.136E+03   -.846E+01 0.000E+00 0.505E+00   -.153E-02 0.486E-13 -.198E-02
   -.318E+02 0.989E+01 0.722E+02   0.369E+02 -.884E+01 -.744E+02   -.503E+01 -.111E+01 0.211E+01   -.820E-03 0.422E-02 -.271E-01
   -.318E+02 -.989E+01 0.722E+02   0.369E+02 0.884E+01 -.744E+02   -.503E+01 0.111E+01 0.211E+01   -.820E-03 -.422E-02 -.271E-01
   0.242E+02 0.605E+02 0.110E+03   -.272E+02 -.663E+02 -.115E+03   0.301E+01 0.576E+01 0.427E+01   -.243E-02 0.709E-02 -.217E-01
   0.242E+02 -.605E+02 0.110E+03   -.272E+02 0.663E+02 -.115E+03   0.301E+01 -.576E+01 0.427E+01   -.243E-02 -.709E-02 -.217E-01
   -.376E+02 0.632E+02 -.185E+03   0.418E+02 -.693E+02 0.189E+03   -.429E+01 0.613E+01 -.381E+01   0.396E-02 0.157E-01 -.513E-02
   -.376E+02 -.632E+02 -.185E+03   0.418E+02 0.693E+02 0.189E+03   -.429E+01 -.613E+01 -.381E+01   0.396E-02 -.157E-01 -.513E-02
   0.835E+01 -.350E+02 -.163E+03   -.708E+01 0.410E+02 0.166E+03   -.117E+01 -.606E+01 -.269E+01   0.187E-02 0.769E-02 -.638E-02
   0.835E+01 0.350E+02 -.163E+03   -.708E+01 -.410E+02 0.166E+03   -.117E+01 0.606E+01 -.269E+01   0.187E-02 -.769E-02 -.638E-02
   0.606E+02 0.518E+02 -.126E+03   -.661E+02 -.571E+02 0.126E+03   0.558E+01 0.523E+01 0.218E+00   -.284E-01 0.187E-01 -.163E-01
   0.606E+02 -.518E+02 -.126E+03   -.661E+02 0.571E+02 0.126E+03   0.558E+01 -.523E+01 0.218E+00   -.284E-01 -.187E-01 -.163E-01
   -.459E+02 0.176E+02 -.204E+03   0.508E+02 -.191E+02 0.210E+03   -.503E+01 0.147E+01 -.640E+01   -.107E-01 0.346E-01 0.113E-01
   -.459E+02 -.176E+02 -.204E+03   0.508E+02 0.191E+02 0.210E+03   -.503E+01 -.147E+01 -.640E+01   -.107E-01 -.346E-01 0.113E-01
   -.222E+02 0.788E+02 0.777E+02   0.252E+02 -.864E+02 -.787E+02   -.294E+01 0.744E+01 0.877E+00   -.962E-03 0.730E-02 -.222E-01
   -.222E+02 -.788E+02 0.777E+02   0.252E+02 0.864E+02 -.787E+02   -.294E+01 -.744E+01 0.877E+00   -.962E-03 -.730E-02 -.222E-01
   0.279E+02 0.329E+01 0.125E+03   -.332E+02 -.356E+01 -.129E+03   0.529E+01 0.227E+00 0.415E+01   -.362E-02 0.600E-02 -.261E-01
   0.279E+02 -.329E+01 0.125E+03   -.332E+02 0.356E+01 -.129E+03   0.529E+01 -.227E+00 0.415E+01   -.362E-02 -.600E-02 -.261E-01
   -.960E+01 0.991E-13 -.416E+02   0.114E+02 -.126E-11 0.462E+02   -.178E+01 0.000E+00 -.479E+01   0.237E-03 -.131E-12 -.226E-01
   0.485E+02 0.566E-13 0.222E+02   -.526E+02 -.796E-12 -.296E+02   0.411E+01 0.000E+00 0.722E+01   0.111E-02 -.996E-13 -.194E-01
 -----------------------------------------------------------------------------------------------
   0.168E+00 0.252E-10 -.219E+03   -.199E-12 0.471E-12 0.531E-11   0.692E-01 0.000E+00 0.232E+03   -.230E+00 0.213E-11 -.133E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.40203      8.02780      1.56091         0.040657      0.000000     -0.082887
      4.30119      8.02780      5.41472         0.000219      0.000000     -0.017864
      5.46596     12.97686      4.27313        -0.014104     -0.050828     -0.106123
      5.46596      3.07874      4.27313        -0.014104      0.050828     -0.106123
      1.01042      0.00000      4.65183         0.118909      0.000000      0.280183
      2.10518      0.00000     -0.26363         0.024430      0.000000     -0.055119
      3.03468      5.62633      1.07960        -0.026906     -0.004468      0.058968
      3.03468     10.42927      1.07960        -0.026906      0.004468      0.058968
      9.54166     11.87524      2.78897        -0.051943     -0.006064      0.081593
      9.54166      4.18036      2.78897        -0.051943      0.006064      0.081593
      1.19365     11.86697      8.48468        -0.072415     -0.004382     -0.006362
      1.19365      4.18863      8.48468        -0.072415      0.004382     -0.006362
      7.65983      0.00000      9.19926         0.046975      0.000000      0.155220
      3.19564      8.02780      8.95327        -0.090893      0.000000      0.090588
      5.27410     12.92198      7.97760         0.179729     -0.097832      0.042769
      5.27410      3.13362      7.97760         0.179729      0.097832      0.042769
      8.42473     13.42231      7.29098        -0.246853     -0.021358      0.139014
      8.42473      2.63329      7.29098        -0.246853      0.021358      0.139014
      3.49416     10.83625      7.55686         0.074672      0.029959      0.038827
      3.49416      5.21935      7.55686         0.074672     -0.029959      0.038827
      9.42035      5.58980      0.52173         0.037247      0.123227      0.126843
      9.42035     10.46580      0.52173         0.037247     -0.123227      0.126843
      4.51160      2.72066      1.15071        -0.041603      0.071945      0.084736
      4.51160     13.33494      1.15071        -0.041603     -0.071945      0.084736
      1.06216      8.02780      5.38240         0.039165      0.000000     -0.013032
      8.18240      8.02780      9.85769         0.124578      0.000000      0.015202
      3.58330     14.33676      7.02810         0.040912      0.123331      0.021734
      3.58330      1.71884      7.02810         0.040912     -0.123331      0.021734
      6.83026      0.00000      4.70468        -0.043473      0.000000      0.080463
     -0.13291      0.00000      1.96292        -0.125711      0.000000     -0.046137
      5.57773      6.12920      3.60700         0.011013     -0.085842     -0.028541
      5.57773      9.92640      3.60700         0.011013      0.085842     -0.028541
      3.37440     11.61981      8.84593         0.026441      0.003240      0.012152
      3.37440      4.43579      8.84593         0.026441     -0.003240      0.012152
      8.85648     12.12668      7.96997         0.050995      0.169291     -0.057805
      8.85648      3.92892      7.96997         0.050995     -0.169291     -0.057805
      6.98336     13.30074      6.94147        -0.024037      0.078623      0.081715
      6.98336      2.75486      6.94147        -0.024037     -0.078623      0.081715
      8.54671     14.50389      8.37705         0.056644     -0.167422     -0.122889
      8.54671      1.55171      8.37705         0.056644      0.167422     -0.122889
      3.95215      9.44516      7.88434        -0.004258      0.105040     -0.093129
      3.95215      6.61044      7.88434        -0.004258     -0.105040     -0.093129
      2.13252     10.84327      6.96286        -0.042033     -0.027210      0.019481
      2.13252      5.21233      6.96286        -0.042033      0.027210      0.019481
      9.28507     13.74181      6.17902         0.004435      0.154024     -0.000469
      9.28507      2.31379      6.17902         0.004435     -0.154024     -0.000469
      4.52225     11.44380      6.69823         0.013863     -0.034808      0.049668
      4.52225      4.61180      6.69823         0.013863      0.034808      0.049668
      1.32565      8.02780      8.33455         0.036675      0.000000      0.151626
      8.37793     10.89241      4.36129        -0.023210     -0.028815     -0.029920
      8.37793      5.16319      4.36129        -0.023210      0.028815     -0.029920
      1.44443     13.79624      9.09468        -0.001220     -0.045289      0.025671
      1.44443      2.25936      9.09468        -0.001220      0.045289      0.025671
      6.41616     11.28099      8.94291        -0.105043      0.006659     -0.054742
      6.41616      4.77461      8.94291        -0.105043     -0.006659     -0.054742
      1.58390     10.98939      3.92947        -0.031112     -0.030230     -0.061500
      1.58390      5.06621      3.92947        -0.031112      0.030230     -0.061500
      2.88900      8.02780      2.38975         0.049180      0.000000     -0.053527
      4.89030      3.93406      0.41665        -0.002537      0.010171     -0.013773
      4.89030     12.12154      0.41665        -0.002537     -0.010171     -0.013773
      0.08475      4.10498      0.76774        -0.030383      0.101663     -0.034015
      0.08475     11.95062      0.76774        -0.030383     -0.101663     -0.034015
      0.86647      6.14482     -0.34639        -0.158486     -0.015854      0.091623
      0.86647      9.91078     -0.34639        -0.158486      0.015854      0.091623
      8.05869      5.84278      0.03150         0.171553     -0.037184      0.001502
      8.05869     10.21282      0.03150         0.171553      0.037184      0.001502
      3.77436      1.76824      0.31390        -0.083332     -0.140369     -0.003704
      3.77436     14.28736      0.31390        -0.083332      0.140369     -0.003704
      5.71661      2.08260      1.77585         0.062139     -0.030156      0.109645
      5.71661     13.97300      1.77585         0.062139      0.030156      0.109645
      9.54446      6.15793      1.96808        -0.059249     -0.179544     -0.283965
      9.54446      9.89767      1.96808        -0.059249      0.179544     -0.283965
      3.60374      3.13138      2.33917        -0.028613      0.048828      0.106736
      3.60374     12.92422      2.33917        -0.028613     -0.048828      0.106736
      4.69823      8.02780     10.41561         0.051561      0.000000     -0.042417
      6.28185      0.00000     10.67131        -0.064288      0.000000     -0.212710
     -0.49337      0.00000     10.75803        -0.065840      0.000000     -0.087345
      1.27196      2.51358      3.11311        -0.096127      0.124475      0.036290
      1.27196     13.54202      3.11311        -0.096127     -0.124475      0.036290
      5.52316     13.65201      9.86645        -0.048840      0.057375     -0.001033
      5.52316      2.40359      9.86645        -0.048840     -0.057375     -0.001033
      0.71515     10.59522     10.00553        -0.098254     -0.103700      0.069103
      0.71515      5.46038     10.00553        -0.098254      0.103700      0.069103
      7.95332      2.77292      2.81325         0.035342      0.079024      0.041664
      7.95332     13.28268      2.81325         0.035342     -0.079024      0.041664
      5.92537      0.00000      8.13613        -0.067107      0.000000      0.000274
      1.20890      8.02780      7.31042        -0.042662      0.000000     -0.132523
      0.42011      8.02780      8.73865         0.023461      0.000000      0.008847
      7.43290     10.70203      4.08344         0.062833     -0.066804     -0.007092
      7.43290      5.35357      4.08344         0.062833      0.066804     -0.007092
      8.77494      9.99809      4.32803         0.017472      0.076159      0.051507
      8.77494      6.05751      4.32803         0.017472     -0.076159      0.051507
      2.20012     14.16215      8.54833        -0.030966     -0.020340     -0.075215
      2.20012      1.89345      8.54833        -0.030966      0.020340     -0.075215
      0.60991     14.27236      8.82704         0.001839      0.020182      0.052839
      0.60991      1.78324      8.82704         0.001839     -0.020182      0.052839
      7.31519     11.27920      8.52866         0.080486      0.072041      0.047416
      7.31519      4.77640      8.52866         0.080486     -0.072041      0.047416
      6.05450     10.38146      8.84235         0.041391      0.026751     -0.030825
      6.05450      5.67414      8.84235         0.041391     -0.026751     -0.030825
      1.42921     10.14944      4.41615         0.018544      0.011871     -0.034670
      1.42921      5.90616      4.41615         0.018544     -0.011871     -0.034670
      1.98978     11.60509      4.55933         0.055200      0.016982      0.086946
      1.98978      4.45051      4.55933         0.055200     -0.016982      0.086946
      2.16270      8.02780      3.04262         0.012595      0.000000     -0.068796
      3.74140      8.02780      2.86296         0.029466      0.000000      0.014257
      4.67063      8.02780     11.39258        -0.084796      0.000000     -0.089205
      5.66392      8.02780     10.17217        -0.031249      0.000000      0.006067
      5.19929      0.00000      8.78523        -0.136555      0.000000     -0.018724
     -0.78093      0.00000     11.68555         0.149299      0.000000     -0.058222
      6.31428      0.00000     11.63636         0.042076      0.000000      0.098080
      0.47842      0.00000     10.72569         0.006336      0.000000      0.066713
      2.21693      2.71474      2.70542         0.017127     -0.013635     -0.014464
      2.21693     13.34086      2.70542         0.017127      0.013635     -0.014464
      0.89831      1.77959      2.56920        -0.001687     -0.030514     -0.159947
      0.89831     14.27601      2.56920        -0.001687      0.030514     -0.159947
      6.03364     12.96077     10.32388        -0.008955      0.034589      0.124168
      6.03364      3.09483     10.32388        -0.008955     -0.034589      0.124168
      5.72704     14.55918     10.27720         0.124927     -0.035899     -0.051730
      5.72704      1.49642     10.27720         0.124927      0.035899     -0.051730
     -0.00101      9.90119      9.99180         0.088156      0.051217      0.032325
     -0.00101      6.15441      9.99180         0.088156     -0.051217      0.032325
      1.30173     10.40314     10.76217        -0.123239     -0.003411     -0.098307
      1.30173      5.65246     10.76217        -0.123239      0.003411     -0.098307
      8.31199      1.86583      2.70429         0.087629     -0.075512     -0.084155
      8.31199     14.18977      2.70429         0.087629      0.075512     -0.084155
      7.14487      2.72704      2.19114         0.018104     -0.010040      0.000024
      7.14487     13.32856      2.19114         0.018104      0.010040      0.000024
      7.26908      0.00000      5.91584         0.022679      0.000000     -0.133766
      5.44167      0.00000      7.28500         0.087733      0.000000     -0.216411
 -----------------------------------------------------------------------------------
    total drift:                                0.007993      0.000000     -0.006906


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.7059212664 eV

  energy  without entropy=     -670.6690932608  energy(sigma->0) =     -670.68750726
 
 d Force = 0.5165665E-01[ 0.249E-01, 0.784E-01]  d Energy = 0.5204327E-01-0.387E-03
 d Force = 0.4089059E+01[ 0.418E+01, 0.400E+01]  d Ewald  = 0.4088786E+01 0.273E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.052043  1 .order   -0.051657   -0.078417   -0.024897
  (g-gl).g = 0.190E+00      g.g   = 0.192E+00  gl.gl    = 0.299E+00
 g(Force)  = 0.192E+00   g(Stress)= 0.000E+00 ortho     =-0.458E-03
 gamma     =   0.63534
 trial     =   0.41011
 opt step  =   0.60089  (harmonic =   0.60089) maximal distance =0.03682610
 next E    =  -670.711326   (d E  =  -0.05745)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.4392565E-02  (-0.4662663E+00)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6308290 magnetization 

  free energy =  -0.662512662744E+03  energy without entropy=  -0.662479206861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1100895E-01  (-0.1202190E-01)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6109449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9024
  0.9024

  free energy =  -0.662523671695E+03  energy without entropy=  -0.662485596142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.7670169E-02  (-0.7265107E-03)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6900283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6100
  1.0011  0.2190

  free energy =  -0.662531341864E+03  energy without entropy=  -0.662518065279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.8771964E-02  (-0.4346153E-03)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6244422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  1.0552  0.7386  0.1860

  free energy =  -0.662522569900E+03  energy without entropy=  -0.662487508666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1342808E-02  (-0.2800859E-02)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6210377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8245
  1.9374  0.9971  0.2001  0.1634

  free energy =  -0.662523912708E+03  energy without entropy=  -0.662489239577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1638905E-02  (-0.1836517E-02)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6288179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9227
  2.2824  1.0114  0.9607  0.1980  0.1611

  free energy =  -0.662522273803E+03  energy without entropy=  -0.662488546297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.7787534E-04  (-0.4560687E-04)
 number of electron     559.9999941 magnetization 
 augmentation part       34.6288179 magnetization 

  free energy =  -0.662522351678E+03  energy without entropy=  -0.662488019334E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1606       2 -39.0363       3 -38.3696       4 -38.3696       5 -39.3768
       6 -37.6486       7 -36.9508       8 -36.9508       9 -41.6024      10 -41.6024
      11 -44.7869      12 -44.7869      13 -44.5075      14 -45.1486      15 -44.4837
      16 -44.4837      17 -99.7816      18 -99.7816      19-100.1293      20-100.1293
      21 -95.7912      22 -95.7912      23 -95.8808      24 -95.8808      25 -97.0565
      26 -98.1472      27 -98.0664      28 -98.0664      29 -99.3078      30 -96.2167
      31 -95.8190      32 -95.8190      33 -79.6537      34 -79.6537      35 -79.5217
      36 -79.5217      37 -79.5030      38 -79.5030      39 -79.6057      40 -79.6057
      41 -80.0254      42 -80.0254      43 -79.6970      44 -79.6970      45 -78.9691
      46 -78.9691      47 -79.5784      48 -79.5784      49 -79.9876      50 -77.9503
      51 -77.9503      52 -80.1938      53 -80.1938      54 -80.2801      55 -80.2801
      56 -78.4356      57 -78.4356      58 -77.7316      59 -75.2834      60 -75.2834
      61 -75.6384      62 -75.6384      63 -75.3646      64 -75.3646      65 -75.3619
      66 -75.3619      67 -75.4729      68 -75.4729      69 -75.6811      70 -75.6811
      71 -75.5353      72 -75.5353      73 -75.7804      74 -75.7804      75 -81.5382
      76 -79.1849      77 -81.4505      78 -77.3938      79 -77.3938      80 -80.3054
      81 -80.3054      82 -81.1736      83 -81.1736      84 -77.4214      85 -77.4214
      86 -80.7341      87 -42.3665      88 -43.4036      89 -41.0697      90 -41.0697
      91 -41.8468      92 -41.8468      93 -43.3032      94 -43.3032      95 -43.5450
      96 -43.5450      97 -43.5379      98 -43.5379      99 -44.1395     100 -44.1395
     101 -41.9967     102 -41.9967     103 -42.4086     104 -42.4086     105 -41.6016
     106 -41.7715     107 -45.2112     108 -44.6192     109 -44.5564     110 -45.3858
     111 -43.9408     112 -45.2499     113 -39.7161     114 -39.7161     115 -41.2129
     116 -41.2129     117 -44.2653     118 -44.2653     119 -43.1534     120 -43.1534
     121 -44.1849     122 -44.1849     123 -44.9946     124 -44.9946     125 -41.2590
     126 -41.2590     127 -40.0995     128 -40.0995     129 -42.9651     130 -44.1362
 
 
 
 E-fermi :  -1.6875     XC(G=0):  -4.2145     alpha+bet : -3.1975

 Fermi energy:        -1.6874991001

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0815      2.00000
      2     -31.7768      2.00000
      3     -31.0976      2.00000
      4     -31.0976      2.00000
      5     -30.3706      2.00000
      6     -29.8772      2.00000
      7     -29.6884      2.00000
      8     -29.6869      2.00000
      9     -28.6388      2.00000
     10     -28.6317      2.00000
     11     -28.0911      2.00000
     12     -28.0855      2.00000
     13     -26.1116      2.00000
     14     -26.0185      2.00000
     15     -25.6897      2.00000
     16     -25.6847      2.00000
     17     -25.5207      2.00000
     18     -25.0331      2.00000
     19     -25.0221      2.00000
     20     -24.8341      2.00000
     21     -24.8207      2.00000
     22     -24.8084      2.00000
     23     -24.7907      2.00000
     24     -24.6355      2.00000
     25     -24.6020      2.00000
     26     -24.4953      2.00000
     27     -24.4296      2.00000
     28     -24.3633      2.00000
     29     -24.2492      2.00000
     30     -24.2483      2.00000
     31     -24.1071      2.00000
     32     -24.1060      2.00000
     33     -24.0973      2.00000
     34     -24.0966      2.00000
     35     -24.0790      2.00000
     36     -24.0789      2.00000
     37     -23.8902      2.00000
     38     -23.8854      2.00000
     39     -23.8230      2.00000
     40     -23.7823      2.00000
     41     -23.1760      2.00000
     42     -23.1450      2.00000
     43     -23.1433      2.00000
     44     -22.5867      2.00000
     45     -22.5863      2.00000
     46     -22.4404      2.00000
     47     -22.0803      2.00000
     48     -22.0755      2.00000
     49     -21.9095      2.00000
     50     -21.9082      2.00000
     51     -20.1964      2.00000
     52     -20.1935      2.00000
     53     -20.1538      2.00000
     54     -20.1519      2.00000
     55     -20.0717      2.00000
     56     -20.0700      2.00000
     57     -20.0563      2.00000
     58     -20.0549      2.00000
     59     -19.9106      2.00000
     60     -19.9097      2.00000
     61     -19.5939      2.00000
     62     -19.5853      2.00000
     63     -19.4217      2.00000
     64     -17.7739      2.00000
     65     -17.6388      2.00000
     66     -17.5668      2.00000
     67     -16.6163      2.00000
     68     -16.0508      2.00000
     69     -15.7176      2.00000
     70     -15.6259      2.00000
     71     -15.6190      2.00000
     72     -15.5193      2.00000
     73     -15.3469      2.00000
     74     -15.3367      2.00000
     75     -15.0509      2.00000
     76     -15.0398      2.00000
     77     -14.6798      2.00000
     78     -14.6654      2.00000
     79     -14.5924      2.00000
     80     -14.5890      2.00000
     81     -14.5549      2.00000
     82     -14.5484      2.00000
     83     -14.3065      2.00000
     84     -14.2381      2.00000
     85     -14.0864      2.00000
     86     -14.0765      2.00000
     87     -13.9957      2.00000
     88     -13.9433      2.00000
     89     -13.8741      2.00000
     90     -13.8518      2.00000
     91     -13.7858      2.00000
     92     -13.5676      2.00000
     93     -13.5455      2.00000
     94     -13.5410      2.00000
     95     -13.4277      2.00000
     96     -13.3702      2.00000
     97     -13.3218      2.00000
     98     -13.2922      2.00000
     99     -13.2837      2.00000
    100     -13.2196      2.00000
    101     -13.2000      2.00000
    102     -13.1811      2.00000
    103     -13.1322      2.00000
    104     -13.1294      2.00000
    105     -12.9404      2.00000
    106     -12.9194      2.00000
    107     -12.7343      2.00000
    108     -12.6858      2.00000
    109     -12.6750      2.00000
    110     -12.3298      2.00000
    111     -12.0695      2.00000
    112     -11.9715      2.00000
    113     -11.7711      2.00000
    114     -11.6611      2.00000
    115     -11.6098      2.00000
    116     -11.5771      2.00000
    117     -11.5769      2.00000
    118     -11.5314      2.00000
    119     -11.3484      2.00000
    120     -11.3278      2.00000
    121     -11.1541      2.00000
    122     -11.1450      2.00000
    123     -11.1019      2.00000
    124     -10.9378      2.00000
    125     -10.7883      2.00000
    126     -10.7582      2.00000
    127     -10.6749      2.00000
    128     -10.6614      2.00000
    129     -10.6254      2.00000
    130     -10.5551      2.00000
    131     -10.5465      2.00000
    132     -10.4396      2.00000
    133     -10.3211      2.00000
    134     -10.1749      2.00000
    135     -10.1727      2.00000
    136     -10.1420      2.00000
    137     -10.0633      2.00000
    138      -9.9788      2.00000
    139      -9.8955      2.00000
    140      -9.7080      2.00000
    141      -9.6855      2.00000
    142      -9.6496      2.00000
    143      -9.6290      2.00000
    144      -9.6185      2.00000
    145      -9.6094      2.00000
    146      -9.5370      2.00000
    147      -9.3596      2.00000
    148      -9.3045      2.00000
    149      -9.1898      2.00000
    150      -9.1150      2.00000
    151      -9.1119      2.00000
    152      -8.8067      2.00000
    153      -8.7462      2.00000
    154      -8.6244      2.00000
    155      -8.5788      2.00000
    156      -8.5057      2.00000
    157      -8.4004      2.00000
    158      -8.3965      2.00000
    159      -8.2991      2.00000
    160      -8.2381      2.00000
    161      -8.2163      2.00000
    162      -8.1713      2.00000
    163      -8.0811      2.00000
    164      -8.0708      2.00000
    165      -7.9904      2.00000
    166      -7.9613      2.00000
    167      -7.9364      2.00000
    168      -7.9280      2.00000
    169      -7.8924      2.00000
    170      -7.8839      2.00000
    171      -7.8553      2.00000
    172      -7.8262      2.00000
    173      -7.8003      2.00000
    174      -7.7262      2.00000
    175      -7.6957      2.00000
    176      -7.6440      2.00000
    177      -7.6396      2.00000
    178      -7.5620      2.00000
    179      -7.5515      2.00000
    180      -7.4682      2.00000
    181      -7.4019      2.00000
    182      -7.3728      2.00000
    183      -7.3296      2.00000
    184      -7.2845      2.00000
    185      -7.2345      2.00000
    186      -7.2171      2.00000
    187      -7.1863      2.00000
    188      -7.1204      2.00000
    189      -7.1195      2.00000
    190      -7.1059      2.00000
    191      -7.0541      2.00000
    192      -7.0289      2.00000
    193      -6.9794      2.00000
    194      -6.9589      2.00000
    195      -6.8413      2.00000
    196      -6.8273      2.00000
    197      -6.8126      2.00000
    198      -6.8007      2.00000
    199      -6.6833      2.00000
    200      -6.6650      2.00000
    201      -6.6354      2.00000
    202      -6.5778      2.00000
    203      -6.5495      2.00000
    204      -6.4766      2.00000
    205      -6.4424      2.00000
    206      -6.4039      2.00000
    207      -6.3846      2.00000
    208      -6.3546      2.00000
    209      -6.3041      2.00000
    210      -6.2781      2.00000
    211      -6.2465      2.00000
    212      -6.2116      2.00000
    213      -6.1508      2.00000
    214      -6.1259      2.00000
    215      -6.1005      2.00000
    216      -6.0595      2.00000
    217      -5.9893      2.00000
    218      -5.9077      2.00000
    219      -5.8664      2.00000
    220      -5.8285      2.00000
    221      -5.7980      2.00000
    222      -5.7695      2.00000
    223      -5.7066      2.00000
    224      -5.6814      2.00000
    225      -5.6022      2.00000
    226      -5.5705      2.00000
    227      -5.4745      2.00000
    228      -5.4457      2.00000
    229      -5.1888      2.00000
    230      -5.1624      2.00000
    231      -5.0974      2.00000
    232      -5.0190      2.00000
    233      -4.9995      2.00000
    234      -4.9577      2.00000
    235      -4.7213      2.00000
    236      -4.6955      2.00000
    237      -4.6325      2.00000
    238      -4.6061      2.00000
    239      -4.5854      2.00000
    240      -4.5512      2.00000
    241      -4.5010      2.00000
    242      -4.2558      2.00000
    243      -4.2319      2.00000
    244      -4.2068      2.00000
    245      -4.1695      2.00000
    246      -4.0851      2.00000
    247      -4.0113      2.00000
    248      -3.9983      2.00000
    249      -3.9665      2.00000
    250      -3.9422      2.00000
    251      -3.9247      2.00000
    252      -3.9191      2.00000
    253      -3.8415      2.00000
    254      -3.8359      2.00000
    255      -3.8121      2.00000
    256      -3.7912      2.00000
    257      -3.7146      2.00000
    258      -3.6653      2.00000
    259      -3.6535      2.00000
    260      -3.6512      2.00000
    261      -3.6384      2.00000
    262      -3.6337      2.00000
    263      -3.5729      2.00000
    264      -3.5363      2.00000
    265      -3.5021      2.00000
    266      -3.4899      2.00000
    267      -3.3864      2.00000
    268      -3.2860      2.00000
    269      -2.2054      2.00000
    270      -2.1571      2.00000
    271      -2.1334      2.00000
    272      -2.1072      2.00000
    273      -1.9928      2.00000
    274      -1.9734      2.00000
    275      -1.8502      2.00000
    276      -1.8266      1.99992
    277      -1.8220      1.99986
    278      -1.7671      1.97566
    279      -1.7642      1.96990
    280      -1.7234      1.69041
    281      -1.6741      0.70570
    282      -0.9527      0.00000
    283      -0.2463      0.00000
    284       0.1548      0.00000
    285       0.2389      0.00000
    286       0.5605      0.00000
    287       0.6740      0.00000
    288       0.6840      0.00000
    289       0.7154      0.00000
    290       1.0430      0.00000
    291       1.2006      0.00000
    292       1.3998      0.00000
    293       1.5628      0.00000
    294       1.5843      0.00000
    295       1.6782      0.00000
    296       1.8827      0.00000
    297       1.9492      0.00000
    298       2.0115      0.00000
    299       2.0531      0.00000
    300       2.1355      0.00000
    301       2.1956      0.00000
    302       2.2983      0.00000
    303       2.3188      0.00000
    304       2.3500      0.00000
    305       2.4252      0.00000
    306       2.5148      0.00000
    307       2.5218      0.00000
    308       2.6127      0.00000
    309       2.6321      0.00000
    310       2.6738      0.00000
    311       2.7274      0.00000
    312       2.7437      0.00000
    313       2.8098      0.00000
    314       2.8476      0.00000
    315       2.9095      0.00000
    316       2.9847      0.00000
    317       3.0008      0.00000
    318       3.0484      0.00000
    319       3.0791      0.00000
    320       3.0829      0.00000
    321       3.1358      0.00000
    322       3.1912      0.00000
    323       3.2017      0.00000
    324       3.2482      0.00000
    325       3.2854      0.00000
    326       3.3181      0.00000
    327       3.3856      0.00000
    328       3.4728      0.00000
    329       3.4728      0.00000
    330       3.4874      0.00000
    331       3.5413      0.00000
    332       3.5703      0.00000
    333       3.5922      0.00000
    334       3.6304      0.00000
    335       3.6500      0.00000
    336       3.6941      0.00000
    337       3.7136      0.00000
    338       3.7679      0.00000
    339       3.7726      0.00000
    340       3.8295      0.00000
    341       3.8514      0.00000
    342       3.8854      0.00000
    343       3.8888      0.00000
    344       3.9557      0.00000
    345       3.9922      0.00000
    346       4.0271      0.00000
    347       4.0762      0.00000
    348       4.0838      0.00000
    349       4.1231      0.00000
    350       4.1849      0.00000
    351       4.2032      0.00000
    352       4.2196      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0815      2.00000
      2     -31.7768      2.00000
      3     -31.0976      2.00000
      4     -31.0976      2.00000
      5     -30.3706      2.00000
      6     -29.8772      2.00000
      7     -29.6884      2.00000
      8     -29.6869      2.00000
      9     -28.6387      2.00000
     10     -28.6316      2.00000
     11     -28.0913      2.00000
     12     -28.0856      2.00000
     13     -26.1116      2.00000
     14     -26.0185      2.00000
     15     -25.6897      2.00000
     16     -25.6848      2.00000
     17     -25.5207      2.00000
     18     -25.0333      2.00000
     19     -25.0223      2.00000
     20     -24.8244      2.00000
     21     -24.8193      2.00000
     22     -24.8148      2.00000
     23     -24.7976      2.00000
     24     -24.6337      2.00000
     25     -24.6003      2.00000
     26     -24.4948      2.00000
     27     -24.4291      2.00000
     28     -24.3633      2.00000
     29     -24.2490      2.00000
     30     -24.2481      2.00000
     31     -24.1100      2.00000
     32     -24.1089      2.00000
     33     -24.0973      2.00000
     34     -24.0966      2.00000
     35     -24.0763      2.00000
     36     -24.0762      2.00000
     37     -23.8907      2.00000
     38     -23.8860      2.00000
     39     -23.8230      2.00000
     40     -23.7822      2.00000
     41     -23.1760      2.00000
     42     -23.1450      2.00000
     43     -23.1434      2.00000
     44     -22.5867      2.00000
     45     -22.5863      2.00000
     46     -22.4404      2.00000
     47     -22.0980      2.00000
     48     -22.0932      2.00000
     49     -21.8894      2.00000
     50     -21.8883      2.00000
     51     -20.1956      2.00000
     52     -20.1927      2.00000
     53     -20.1541      2.00000
     54     -20.1522      2.00000
     55     -20.0683      2.00000
     56     -20.0662      2.00000
     57     -20.0598      2.00000
     58     -20.0586      2.00000
     59     -19.9145      2.00000
     60     -19.9135      2.00000
     61     -19.5939      2.00000
     62     -19.5853      2.00000
     63     -19.4217      2.00000
     64     -17.7746      2.00000
     65     -17.6393      2.00000
     66     -17.5667      2.00000
     67     -16.6161      2.00000
     68     -16.0505      2.00000
     69     -15.7183      2.00000
     70     -15.6258      2.00000
     71     -15.6189      2.00000
     72     -15.5194      2.00000
     73     -15.3474      2.00000
     74     -15.3367      2.00000
     75     -15.0508      2.00000
     76     -15.0385      2.00000
     77     -14.6768      2.00000
     78     -14.6637      2.00000
     79     -14.5913      2.00000
     80     -14.5879      2.00000
     81     -14.5551      2.00000
     82     -14.5485      2.00000
     83     -14.3004      2.00000
     84     -14.2408      2.00000
     85     -14.0789      2.00000
     86     -14.0570      2.00000
     87     -14.0224      2.00000
     88     -13.9431      2.00000
     89     -13.8740      2.00000
     90     -13.8522      2.00000
     91     -13.7929      2.00000
     92     -13.5702      2.00000
     93     -13.5435      2.00000
     94     -13.5395      2.00000
     95     -13.4285      2.00000
     96     -13.3706      2.00000
     97     -13.3210      2.00000
     98     -13.2916      2.00000
     99     -13.2837      2.00000
    100     -13.2204      2.00000
    101     -13.1998      2.00000
    102     -13.1808      2.00000
    103     -13.1320      2.00000
    104     -13.1296      2.00000
    105     -12.9126      2.00000
    106     -12.8924      2.00000
    107     -12.7730      2.00000
    108     -12.7195      2.00000
    109     -12.6571      2.00000
    110     -12.3325      2.00000
    111     -12.0400      2.00000
    112     -12.0196      2.00000
    113     -11.7738      2.00000
    114     -11.6796      2.00000
    115     -11.6668      2.00000
    116     -11.6468      2.00000
    117     -11.5192      2.00000
    118     -11.4830      2.00000
    119     -11.3211      2.00000
    120     -11.2932      2.00000
    121     -11.1482      2.00000
    122     -11.1431      2.00000
    123     -11.0955      2.00000
    124     -10.9396      2.00000
    125     -10.8092      2.00000
    126     -10.7814      2.00000
    127     -10.6592      2.00000
    128     -10.5634      2.00000
    129     -10.5449      2.00000
    130     -10.5116      2.00000
    131     -10.5019      2.00000
    132     -10.4189      2.00000
    133     -10.3276      2.00000
    134     -10.1721      2.00000
    135     -10.1644      2.00000
    136     -10.1402      2.00000
    137     -10.0725      2.00000
    138     -10.0570      2.00000
    139      -9.9759      2.00000
    140      -9.9666      2.00000
    141      -9.8952      2.00000
    142      -9.7089      2.00000
    143      -9.6846      2.00000
    144      -9.6447      2.00000
    145      -9.6369      2.00000
    146      -9.4838      2.00000
    147      -9.3538      2.00000
    148      -9.0647      2.00000
    149      -9.0491      2.00000
    150      -8.9898      2.00000
    151      -8.9559      2.00000
    152      -8.8432      2.00000
    153      -8.8068      2.00000
    154      -8.5581      2.00000
    155      -8.5130      2.00000
    156      -8.4394      2.00000
    157      -8.4211      2.00000
    158      -8.3886      2.00000
    159      -8.3765      2.00000
    160      -8.2620      2.00000
    161      -8.2057      2.00000
    162      -8.2017      2.00000
    163      -8.1429      2.00000
    164      -8.1349      2.00000
    165      -8.1047      2.00000
    166      -8.0405      2.00000
    167      -7.9670      2.00000
    168      -7.9534      2.00000
    169      -7.9158      2.00000
    170      -7.8706      2.00000
    171      -7.8296      2.00000
    172      -7.7257      2.00000
    173      -7.7093      2.00000
    174      -7.6846      2.00000
    175      -7.6706      2.00000
    176      -7.6499      2.00000
    177      -7.6450      2.00000
    178      -7.5348      2.00000
    179      -7.4833      2.00000
    180      -7.4535      2.00000
    181      -7.4395      2.00000
    182      -7.4244      2.00000
    183      -7.3347      2.00000
    184      -7.2575      2.00000
    185      -7.2549      2.00000
    186      -7.2243      2.00000
    187      -7.2078      2.00000
    188      -7.1362      2.00000
    189      -7.1247      2.00000
    190      -7.1020      2.00000
    191      -7.0524      2.00000
    192      -7.0267      2.00000
    193      -6.9979      2.00000
    194      -6.9890      2.00000
    195      -6.8331      2.00000
    196      -6.8189      2.00000
    197      -6.8109      2.00000
    198      -6.7991      2.00000
    199      -6.6764      2.00000
    200      -6.6637      2.00000
    201      -6.6371      2.00000
    202      -6.5796      2.00000
    203      -6.5365      2.00000
    204      -6.4794      2.00000
    205      -6.4344      2.00000
    206      -6.4222      2.00000
    207      -6.3853      2.00000
    208      -6.3610      2.00000
    209      -6.3055      2.00000
    210      -6.2995      2.00000
    211      -6.2219      2.00000
    212      -6.2034      2.00000
    213      -6.1603      2.00000
    214      -6.1149      2.00000
    215      -6.1098      2.00000
    216      -6.0558      2.00000
    217      -5.9612      2.00000
    218      -5.8877      2.00000
    219      -5.8746      2.00000
    220      -5.8457      2.00000
    221      -5.8258      2.00000
    222      -5.7766      2.00000
    223      -5.7083      2.00000
    224      -5.6815      2.00000
    225      -5.6003      2.00000
    226      -5.5724      2.00000
    227      -5.4378      2.00000
    228      -5.4202      2.00000
    229      -5.1934      2.00000
    230      -5.1622      2.00000
    231      -5.0990      2.00000
    232      -5.0065      2.00000
    233      -4.9868      2.00000
    234      -4.9539      2.00000
    235      -4.7427      2.00000
    236      -4.7143      2.00000
    237      -4.6837      2.00000
    238      -4.6829      2.00000
    239      -4.5812      2.00000
    240      -4.5344      2.00000
    241      -4.4870      2.00000
    242      -4.2522      2.00000
    243      -4.2439      2.00000
    244      -4.1647      2.00000
    245      -4.1187      2.00000
    246      -4.0711      2.00000
    247      -4.0167      2.00000
    248      -4.0148      2.00000
    249      -3.9956      2.00000
    250      -3.9506      2.00000
    251      -3.9278      2.00000
    252      -3.8950      2.00000
    253      -3.8504      2.00000
    254      -3.8229      2.00000
    255      -3.8090      2.00000
    256      -3.8088      2.00000
    257      -3.7270      2.00000
    258      -3.7114      2.00000
    259      -3.6713      2.00000
    260      -3.6583      2.00000
    261      -3.6489      2.00000
    262      -3.6394      2.00000
    263      -3.5686      2.00000
    264      -3.5306      2.00000
    265      -3.4929      2.00000
    266      -3.4875      2.00000
    267      -3.3919      2.00000
    268      -3.2882      2.00000
    269      -2.2026      2.00000
    270      -2.1518      2.00000
    271      -2.1191      2.00000
    272      -2.1163      2.00000
    273      -1.9753      2.00000
    274      -1.9569      2.00000
    275      -1.8517      2.00000
    276      -1.8357      1.99997
    277      -1.8271      1.99992
    278      -1.7742      1.98584
    279      -1.7626      1.96645
    280      -1.7246      1.70637
    281      -1.4568      0.00000
    282      -0.8149      0.00000
    283      -0.3449      0.00000
    284      -0.1161      0.00000
    285      -0.0816      0.00000
    286       0.4526      0.00000
    287       0.6527      0.00000
    288       0.7603      0.00000
    289       1.0782      0.00000
    290       1.1184      0.00000
    291       1.3304      0.00000
    292       1.5040      0.00000
    293       1.5404      0.00000
    294       1.6071      0.00000
    295       1.7245      0.00000
    296       1.7443      0.00000
    297       1.9408      0.00000
    298       1.9874      0.00000
    299       2.0806      0.00000
    300       2.1671      0.00000
    301       2.2624      0.00000
    302       2.2861      0.00000
    303       2.3563      0.00000
    304       2.4106      0.00000
    305       2.5013      0.00000
    306       2.5103      0.00000
    307       2.5538      0.00000
    308       2.6304      0.00000
    309       2.6979      0.00000
    310       2.7351      0.00000
    311       2.7855      0.00000
    312       2.8319      0.00000
    313       2.8437      0.00000
    314       2.9062      0.00000
    315       2.9310      0.00000
    316       2.9967      0.00000
    317       3.0111      0.00000
    318       3.0461      0.00000
    319       3.0482      0.00000
    320       3.1016      0.00000
    321       3.1440      0.00000
    322       3.1483      0.00000
    323       3.2296      0.00000
    324       3.2616      0.00000
    325       3.2711      0.00000
    326       3.3118      0.00000
    327       3.3883      0.00000
    328       3.4018      0.00000
    329       3.4312      0.00000
    330       3.4758      0.00000
    331       3.5209      0.00000
    332       3.5407      0.00000
    333       3.5793      0.00000
    334       3.5837      0.00000
    335       3.6053      0.00000
    336       3.6131      0.00000
    337       3.6400      0.00000
    338       3.7061      0.00000
    339       3.7351      0.00000
    340       3.8254      0.00000
    341       3.8468      0.00000
    342       3.8495      0.00000
    343       3.8596      0.00000
    344       3.8790      0.00000
    345       3.9032      0.00000
    346       3.9571      0.00000
    347       3.9952      0.00000
    348       4.0146      0.00000
    349       4.0433      0.00000
    350       4.0742      0.00000
    351       4.1051      0.00000
    352       4.1568      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.656  -0.255  -0.000  -0.003   0.004  -0.000  -0.003   0.004
 -0.255  -1.892  -0.000  -0.003   0.006  -0.000  -0.003   0.005
 -0.000  -0.000 -17.217   0.000   0.000 -16.954   0.000   0.000
 -0.003  -0.003   0.000 -17.231  -0.004   0.000 -16.967  -0.004
  0.004   0.006   0.000  -0.004 -17.231   0.000  -0.004 -16.967
 -0.000  -0.000 -16.954   0.000   0.000 -16.688   0.000   0.000
 -0.003  -0.003   0.000 -16.967  -0.004   0.000 -16.701  -0.004
  0.004   0.005   0.000  -0.004 -16.967   0.000  -0.004 -16.701
  0.000   0.000   0.005  -0.000  -0.000   0.005  -0.000  -0.000
  0.000   0.000  -0.003  -0.000  -0.000  -0.003  -0.000  -0.000
 -0.003  -0.001   0.000  -0.004  -0.003   0.000  -0.004  -0.003
 -0.004  -0.001  -0.000   0.005  -0.002  -0.000   0.004  -0.002
 -0.005  -0.001   0.000   0.001   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.050   0.082   0.000   0.051  -0.083   0.000   0.000   0.002   0.003   0.004
 -0.006   0.209   0.000   0.077  -0.225   0.000  -0.050   0.175   0.000   0.000  -0.009  -0.011  -0.011
  0.000   0.000   3.805   0.000   0.000  -1.712   0.000   0.000  -0.072   0.057   0.000   0.000   0.000
 -0.050   0.077   0.000   2.818  -0.383   0.000  -0.881   0.329   0.000   0.000   0.016  -0.020  -0.042
  0.082  -0.225   0.000  -0.383   2.854   0.000   0.329  -0.914   0.000   0.000   0.038  -0.022  -0.013
  0.000   0.000  -1.712   0.000   0.000   1.633   0.000   0.000   0.057  -0.045   0.000   0.000   0.000
  0.051  -0.050   0.000  -0.881   0.329   0.000   0.953  -0.277   0.000   0.000  -0.008   0.011   0.036
 -0.083   0.175   0.000   0.329  -0.914   0.000  -0.277   0.983   0.000   0.000  -0.029   0.023   0.004
  0.000   0.000  -0.072   0.000   0.000   0.057   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.057   0.000   0.000  -0.045   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.016   0.038   0.000  -0.008  -0.029   0.000   0.000   0.003  -0.001  -0.000
  0.003  -0.011   0.000  -0.020  -0.022   0.000   0.011   0.023   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.042  -0.013   0.000   0.036   0.004   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196507
  Edisp (eV):   -8.18963

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88815.75657 87849.22793-99395.08767     0.00000     0.00000   299.45955
  Hartree 97982.18471 97685.51789-86019.85656     0.00000    -0.00000   197.66210
  E(xc)   -2500.72000 -2504.51101 -2505.90431     0.00000     0.00000     0.55308
  Local  ************************177690.45884     0.00000     0.00000  -461.46955
  n-local  -661.70435  -681.27289  -683.74756     0.00000    -0.00000    -2.85893
  augment   150.32409   159.52748   161.76377    -0.00000     0.00000    -1.68755
  Kinetic 10098.16946 10290.27958 10284.30486    -0.00000     0.00000   -31.44228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.44101    -8.47006    -6.79495     0.00000    -0.00000     0.15145
  -------------------------------------------------------------------------------------
  Total     -13.39793     1.24796    -6.21566     0.00000     0.00000     0.36788
  in kB      -5.82599     0.54267    -2.70283     0.00000     0.00000     0.15997
  external pressure =       -2.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.206E+03 -.312E-12 0.757E+03   -.203E+03 0.369E-13 -.758E+03   -.211E+01 0.000E+00 0.119E+01   0.597E-02 -.896E-12 -.431E-01
   -.136E+03 0.991E-12 -.364E+02   0.137E+03 0.117E-11 0.337E+02   -.142E+01 0.000E+00 0.261E+01   -.867E-03 -.124E-11 -.337E-01
   0.241E+02 -.372E+02 0.122E+03   -.246E+02 0.364E+02 -.126E+03   0.405E+00 0.733E+00 0.404E+01   0.893E-02 0.109E-01 -.275E-01
   0.241E+02 0.372E+02 0.122E+03   -.246E+02 -.364E+02 -.126E+03   0.405E+00 -.733E+00 0.404E+01   0.893E-02 -.109E-01 -.275E-01
   -.115E+03 0.595E-12 0.767E+02   0.114E+03 0.285E-11 -.793E+02   0.941E+00 0.000E+00 0.274E+01   -.101E-01 0.190E-11 -.476E-02
   0.149E+03 -.510E-12 0.120E+04   -.146E+03 0.744E-12 -.120E+04   -.351E+01 0.000E+00 -.262E+01   0.219E-02 0.415E-12 -.173E-01
   -.137E+03 -.111E+03 0.984E+03   0.136E+03 0.110E+03 -.985E+03   0.384E+00 0.106E+01 0.463E+00   -.328E-02 -.124E-01 -.256E-01
   -.137E+03 0.111E+03 0.984E+03   0.136E+03 -.110E+03 -.985E+03   0.384E+00 -.106E+01 0.463E+00   -.328E-02 0.124E-01 -.256E-01
   0.121E+02 -.204E+02 0.951E+02   -.122E+02 0.200E+02 -.970E+02   0.258E-01 0.337E+00 0.196E+01   -.108E-02 0.159E-02 -.595E-02
   0.121E+02 0.204E+02 0.951E+02   -.122E+02 -.200E+02 -.970E+02   0.258E-01 -.337E+00 0.196E+01   -.108E-02 -.159E-02 -.595E-02
   0.128E+02 0.876E+01 -.190E+03   -.133E+02 -.835E+01 0.190E+03   0.467E+00 -.411E+00 -.113E+00   -.213E-02 0.503E-02 -.569E-02
   0.128E+02 -.876E+01 -.190E+03   -.133E+02 0.835E+01 0.190E+03   0.467E+00 0.411E+00 -.113E+00   -.213E-02 -.503E-02 -.569E-02
   -.954E+01 -.214E-12 -.222E+03   0.939E+01 0.827E-13 0.222E+03   0.272E+00 0.000E+00 0.555E+00   -.431E-03 0.219E-12 -.368E-02
   0.105E+02 -.835E-12 -.256E+03   -.101E+02 0.145E-13 0.252E+03   -.466E+00 0.000E+00 0.351E+01   -.284E-03 -.153E-12 -.607E-02
   0.142E+02 -.164E+02 -.150E+03   -.139E+02 0.165E+02 0.150E+03   -.308E+00 -.293E+00 0.375E+00   0.207E-02 0.430E-02 -.476E-02
   0.142E+02 0.164E+02 -.150E+03   -.139E+02 -.165E+02 0.150E+03   -.308E+00 0.293E+00 0.375E+00   0.207E-02 -.430E-02 -.476E-02
   -.140E+02 0.369E+02 -.306E+03   0.169E+02 -.360E+02 0.300E+03   -.319E+01 -.109E+01 0.666E+01   0.163E-02 0.128E-01 -.175E-01
   -.140E+02 -.369E+02 -.306E+03   0.169E+02 0.360E+02 0.300E+03   -.319E+01 0.109E+01 0.666E+01   0.163E-02 -.128E-01 -.175E-01
   -.240E+01 0.332E+02 -.372E+03   0.206E+01 -.303E+02 0.371E+03   0.525E+00 -.286E+01 0.947E+00   -.255E-02 0.150E-01 -.230E-01
   -.240E+01 -.332E+02 -.372E+03   0.206E+01 0.303E+02 0.371E+03   0.525E+00 0.286E+01 0.947E+00   -.255E-02 -.150E-01 -.230E-01
   0.460E+02 0.246E+02 0.732E+03   -.467E+02 -.228E+02 -.736E+03   0.818E+00 -.153E+01 0.416E+01   -.693E-02 -.456E-02 -.302E-01
   0.460E+02 -.246E+02 0.732E+03   -.467E+02 0.228E+02 -.736E+03   0.818E+00 0.153E+01 0.416E+01   -.693E-02 0.456E-02 -.302E-01
   -.405E+02 0.564E+02 0.645E+03   0.415E+02 -.555E+02 -.650E+03   -.108E+01 -.807E+00 0.472E+01   0.702E-02 0.159E-02 -.153E-01
   -.405E+02 -.564E+02 0.645E+03   0.415E+02 0.555E+02 -.650E+03   -.108E+01 0.807E+00 0.472E+01   0.702E-02 -.159E-02 -.153E-01
   0.140E+03 0.763E-12 -.616E+02   -.140E+03 0.525E-11 0.610E+02   0.635E+00 0.000E+00 0.632E+00   -.207E-02 -.190E-11 -.257E-01
   0.562E+02 -.393E-11 -.796E+03   -.567E+02 -.717E-13 0.796E+03   0.672E+00 0.000E+00 -.224E+00   0.210E-02 -.577E-12 -.109E-01
   0.580E+02 -.105E+03 -.270E+03   -.586E+02 0.106E+03 0.269E+03   0.656E+00 -.583E+00 0.130E+01   -.102E-01 0.976E-02 -.217E-01
   0.580E+02 0.105E+03 -.270E+03   -.586E+02 -.106E+03 0.269E+03   0.656E+00 0.583E+00 0.130E+01   -.102E-01 -.976E-02 -.217E-01
   0.697E+02 -.855E-12 0.192E+03   -.712E+02 0.797E-12 -.197E+03   0.137E+01 0.000E+00 0.539E+01   -.442E-02 0.194E-11 -.670E-02
   0.732E+02 -.460E-11 0.692E+03   -.739E+02 0.132E-11 -.693E+03   0.651E+00 0.000E+00 0.106E+01   -.920E-02 0.433E-12 -.182E-01
   -.347E+02 -.642E+02 0.269E+03   0.343E+02 0.642E+02 -.270E+03   0.441E+00 -.147E+00 0.654E+00   0.871E-02 -.570E-02 -.273E-01
   -.347E+02 0.642E+02 0.269E+03   0.343E+02 -.642E+02 -.270E+03   0.441E+00 0.147E+00 0.654E+00   0.871E-02 0.570E-02 -.273E-01
   0.157E+02 -.103E+03 -.869E+03   -.156E+02 0.123E+03 0.908E+03   -.679E-01 -.206E+02 -.388E+02   0.136E-02 0.152E-01 -.182E-01
   0.157E+02 0.103E+03 -.869E+03   -.156E+02 -.123E+03 0.908E+03   -.679E-01 0.206E+02 -.388E+02   0.136E-02 -.152E-01 -.182E-01
   -.614E+02 0.292E+03 -.531E+03   0.660E+02 -.326E+03 0.546E+03   -.460E+01 0.346E+02 -.150E+02   -.742E-02 0.213E-01 -.195E-01
   -.614E+02 -.292E+03 -.531E+03   0.660E+02 0.326E+03 0.546E+03   -.460E+01 -.346E+02 -.150E+02   -.742E-02 -.213E-01 -.195E-01
   0.208E+03 0.414E+02 -.167E+03   -.246E+03 -.438E+02 0.150E+03   0.373E+02 0.244E+01 0.173E+02   0.125E-02 0.165E-01 -.143E-01
   0.208E+03 -.414E+02 -.167E+03   -.246E+03 0.438E+02 0.150E+03   0.373E+02 -.244E+01 0.173E+02   0.125E-02 -.165E-01 -.143E-01
   -.507E+02 -.132E+03 -.657E+03   0.559E+02 0.154E+03 0.682E+03   -.516E+01 -.214E+02 -.245E+02   0.802E-03 0.164E-02 -.146E-01
   -.507E+02 0.132E+03 -.657E+03   0.559E+02 -.154E+03 0.682E+03   -.516E+01 0.214E+02 -.245E+02   0.802E-03 -.164E-02 -.146E-01
   -.138E+03 0.220E+03 -.501E+03   0.156E+03 -.254E+03 0.504E+03   -.188E+02 0.337E+02 -.344E+01   0.546E-02 0.154E-01 -.343E-01
   -.138E+03 -.220E+03 -.501E+03   0.156E+03 0.254E+03 0.504E+03   -.188E+02 -.337E+02 -.344E+01   0.546E-02 -.154E-01 -.343E-01
   0.254E+03 0.215E+02 -.159E+03   -.294E+03 -.262E+02 0.132E+03   0.396E+02 0.466E+01 0.262E+02   -.431E-02 0.127E-01 -.194E-01
   0.254E+03 -.215E+02 -.159E+03   -.294E+03 0.262E+02 0.132E+03   0.396E+02 -.466E+01 0.262E+02   -.431E-02 -.127E-01 -.194E-01
   -.185E+03 -.519E+02 0.696E+02   0.216E+03 0.619E+02 -.112E+03   -.311E+02 -.989E+01 0.421E+02   -.109E-01 0.123E-01 -.412E-02
   -.185E+03 0.519E+02 0.696E+02   0.216E+03 -.619E+02 -.112E+03   -.311E+02 0.989E+01 0.421E+02   -.109E-01 -.123E-01 -.412E-02
   -.179E+03 -.468E+02 -.534E+02   0.210E+03 0.610E+02 0.197E+02   -.315E+02 -.142E+02 0.339E+02   0.378E-02 0.136E-01 -.185E-01
   -.179E+03 0.468E+02 -.534E+02   0.210E+03 -.610E+02 0.197E+02   -.315E+02 0.142E+02 0.339E+02   0.378E-02 -.136E-01 -.185E-01
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 -----------------------------------------------------------------------------------------------
   0.495E+00 -.102E-10 -.231E+03   0.767E-12 0.164E-12 -.504E-11   -.404E+00 0.000E+00 0.232E+03   -.797E-01 0.614E-11 -.143E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.40321      8.02780      1.55629         0.048503      0.000000     -0.084453
      4.30147      8.02780      5.41395         0.000501      0.000000     -0.017334
      5.46814     12.97468      4.27383        -0.012763     -0.053939     -0.101720
      5.46814      3.08092      4.27383        -0.012763      0.053939     -0.101720
      1.00801      0.00000      4.65421         0.120043      0.000000      0.263787
      2.10214      0.00000     -0.26896         0.033623      0.000000     -0.049319
      3.03508      5.62634      1.07967        -0.032911     -0.005067      0.057842
      3.03508     10.42926      1.07967        -0.032911      0.005067      0.057842
      9.54101     11.87435      2.78963        -0.043925     -0.023099      0.067575
      9.54101      4.18125      2.78963        -0.043925      0.023099      0.067575
      1.19053     11.86610      8.48287        -0.075726      0.004180      0.008154
      1.19053      4.18950      8.48287        -0.075726     -0.004180      0.008154
      7.66054      0.00000      9.20503         0.068472      0.000000      0.108410
      3.19611      8.02780      8.94922        -0.067439      0.000000      0.045118
      5.27475     12.92569      7.97979         0.160346     -0.109789      0.030480
      5.27475      3.12991      7.97979         0.160346      0.109789      0.030480
      8.42408     13.42592      7.28938        -0.407594     -0.100141      0.370130
      8.42408      2.62968      7.28938        -0.407594      0.100141      0.370130
      3.49342     10.83753      7.55679         0.189674     -0.002446      0.052729
      3.49342      5.21807      7.55679         0.189674      0.002446      0.052729
      9.42140      5.58838      0.51981         0.015617      0.307976      0.199745
      9.42140     10.46722      0.51981         0.015617     -0.307976      0.199745
      4.51007      2.72039      1.15438        -0.154829      0.065966      0.007483
      4.51007     13.33521      1.15438        -0.154829     -0.065966      0.007483
      1.06290      8.02780      5.38178         0.038141      0.000000     -0.009424
      8.18365      8.02780      9.85655         0.126285      0.000000      0.018849
      3.57776     14.33654      7.02658         0.054684      0.117370      0.032123
      3.57776      1.71906      7.02658         0.054684     -0.117370      0.032123
      6.82492      0.00000      4.70715        -0.062508      0.000000      0.012718
     -0.13341      0.00000      1.96059        -0.126655      0.000000     -0.041788
      5.57926      6.13007      3.60651         0.012331     -0.086831     -0.029463
      5.57926      9.92553      3.60651         0.012331      0.086831     -0.029463
      3.37447     11.61805      8.84694         0.015057      0.027754      0.022166
      3.37447      4.43755      8.84694         0.015057     -0.027754      0.022166
      8.85389     12.12986      7.96957         0.064055      0.152802     -0.085151
      8.85389      3.92574      7.96957         0.064055     -0.152802     -0.085151
      6.98119     13.30440      6.94174         0.024953      0.098981      0.073818
      6.98119      2.75120      6.94174         0.024953     -0.098981      0.073818
      8.54788     14.50323      8.37954         0.032251     -0.122799     -0.133630
      8.54788      1.55237      8.37954         0.032251      0.122799     -0.133630
      3.95341      9.44601      7.88254        -0.022175      0.107023     -0.090726
      3.95341      6.60959      7.88254        -0.022175     -0.107023     -0.090726
      2.13263     10.84341      6.96422        -0.097190     -0.021103     -0.017004
      2.13263      5.21219      6.96422        -0.097190      0.021103     -0.017004
      9.28260     13.74491      6.18122         0.124410      0.205849     -0.180284
      9.28260      2.31069      6.18122         0.124410     -0.205849     -0.180284
      4.52289     11.44472      6.69847        -0.020574     -0.022667      0.067671
      4.52289      4.61088      6.69847        -0.020574      0.022667      0.067671
      1.32595      8.02780      8.33307         0.023889      0.000000      0.176326
      8.37860     10.89238      4.36152        -0.047567     -0.066740     -0.030787
      8.37860      5.16322      4.36152        -0.047567      0.066740     -0.030787
      1.44388     13.79545      9.09587         0.053020     -0.052211      0.005238
      1.44388      2.26015      9.09587         0.053020      0.052211      0.005238
      6.41775     11.28475      8.93971        -0.132209      0.002977     -0.035325
      6.41775      4.77085      8.93971        -0.132209     -0.002977     -0.035325
      1.58398     10.98899      3.92830        -0.042658     -0.058378     -0.056013
      1.58398      5.06661      3.92830        -0.042658      0.058378     -0.056013
      2.89032      8.02780      2.38745         0.024887      0.000000     -0.042900
      4.88628      3.93198      0.41690         0.010352      0.015831      0.000879
      4.88628     12.12362      0.41690         0.010352     -0.015831      0.000879
      0.08585      4.10716      0.76789        -0.027340      0.027686     -0.023945
      0.08585     11.94844      0.76789        -0.027340     -0.027686     -0.023945
      0.86886      6.14605     -0.34560        -0.191194     -0.043572      0.116308
      0.86886      9.90955     -0.34560        -0.191194      0.043572      0.116308
      8.05967      5.84383      0.02818         0.243474     -0.065147      0.040593
      8.05967     10.21177      0.02818         0.243474      0.065147      0.040593
      3.76966      1.76794      0.31901        -0.058334     -0.125313      0.023503
      3.76966     14.28766      0.31901        -0.058334      0.125313      0.023503
      5.71382      2.08299      1.77724         0.142831     -0.051273      0.143142
      5.71382     13.97261      1.77724         0.142831      0.051273      0.143142
      9.54444      6.15998      1.97111        -0.080023     -0.250134     -0.419395
      9.54444      9.89562      1.97111        -0.080023      0.250134     -0.419395
      3.60306      3.13185      2.34305        -0.011446      0.057377      0.112036
      3.60306     12.92375      2.34305        -0.011446     -0.057377      0.112036
      4.69575      8.02780     10.41328         0.063584      0.000000     -0.002679
      6.28521      0.00000     10.67187        -0.072886      0.000000     -0.242436
     -0.48896      0.00000     10.76440        -0.155191      0.000000     -0.216370
      1.27067      2.51246      3.11037        -0.079059      0.207197      0.127020
      1.27067     13.54314      3.11037        -0.079059     -0.207197      0.127020
      5.52243     13.65559      9.86943        -0.051495      0.045418     -0.009531
      5.52243      2.40001      9.86943        -0.051495     -0.045418     -0.009531
      0.71215     10.59590     10.00568        -0.080678     -0.137461      0.110235
      0.71215      5.45970     10.00568        -0.080678      0.137461      0.110235
      7.95631      2.77223      2.81343        -0.098995      0.177735     -0.012106
      7.95631     13.28337      2.81343        -0.098995     -0.177735     -0.012106
      5.92435      0.00000      8.13711        -0.042162      0.000000     -0.062134
      1.20975      8.02780      7.30898        -0.044548      0.000000     -0.139914
      0.41975      8.02780      8.73687         0.037407      0.000000      0.000802
      7.43358     10.69757      4.08250         0.092782     -0.055414      0.002607
      7.43358      5.35803      4.08250         0.092782      0.055414      0.002607
      8.77829      9.99837      4.33111         0.005459      0.105686      0.049126
      8.77829      6.05723      4.33111         0.005459     -0.105686      0.049126
      2.20031     14.15845      8.54632        -0.056850     -0.027156     -0.050835
      2.20031      1.89715      8.54632        -0.056850      0.027156     -0.050835
      0.61123     14.27368      8.82872        -0.020671      0.021981      0.047036
      0.61123      1.78192      8.82872        -0.020671     -0.021981      0.047036
      7.31632     11.28573      8.52570         0.108874      0.073371      0.035915
      7.31632      4.76987      8.52570         0.108874     -0.073371      0.035915
      6.05876     10.38418      8.83874         0.036766      0.033339     -0.032888
      6.05876      5.67142      8.83874         0.036766     -0.033339     -0.032888
      1.42951     10.14801      4.41456         0.023571      0.036630     -0.047877
      1.42951      5.90759      4.41456         0.023571     -0.036630     -0.047877
      1.98883     11.60480      4.55817         0.067082      0.024796      0.100769
      1.98883      4.45080      4.55817         0.067082     -0.024796      0.100769
      2.16226      8.02780      3.03907         0.028776      0.000000     -0.085251
      3.74173      8.02780      2.86195         0.037795      0.000000      0.020712
      4.66925      8.02780     11.39081        -0.074666      0.000000     -0.131914
      5.66148      8.02780     10.16968        -0.058387      0.000000      0.009567
      5.19411      0.00000      8.77925        -0.178168      0.000000      0.042214
     -0.77738      0.00000     11.68914         0.132544      0.000000      0.055196
      6.32598      0.00000     11.63542         0.037927      0.000000      0.161021
      0.48061      0.00000     10.72964         0.105881      0.000000      0.075834
      2.21721      2.71270      2.70890         0.033725     -0.004421     -0.037556
      2.21721     13.34290      2.70890         0.033725      0.004421     -0.037556
      0.89875      1.78148      2.56632        -0.040814     -0.118113     -0.223143
      0.89875     14.27412      2.56632        -0.040814      0.118113     -0.223143
      6.03503     12.96435     10.32477        -0.012134      0.041380      0.124550
      6.03503      3.09125     10.32477        -0.012134     -0.041380      0.124550
      5.72707     14.56321     10.27928         0.128225     -0.041660     -0.049714
      5.72707      1.49239     10.27928         0.128225      0.041660     -0.049714
     -0.00311      9.90015      9.99533         0.092779      0.066419      0.018520
     -0.00311      6.15545      9.99533         0.092779     -0.066419      0.018520
      1.29957     10.40510     10.76295        -0.152300      0.022828     -0.136926
      1.29957      5.65050     10.76295        -0.152300     -0.022828     -0.136926
      8.31367      1.86747      2.70266         0.127285     -0.180103     -0.097384
      8.31367     14.18813      2.70266         0.127285      0.180103     -0.097384
      7.14512      2.72817      2.18996         0.090892     -0.015267      0.063472
      7.14512     13.32743      2.18996         0.090892      0.015267      0.063472
      7.27572      0.00000      5.91136         0.042441      0.000000     -0.066474
      5.44354      0.00000      7.28392         0.113827      0.000000     -0.217082
 -----------------------------------------------------------------------------------
    total drift:                                0.011919     -0.000000     -0.008064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.7119853747 eV

  energy  without entropy=     -670.6776530304  energy(sigma->0) =     -670.69481920
 
 d Force = 0.6044889E-02[ 0.508E-03, 0.116E-01]  d Energy = 0.6064108E-02-0.192E-04
 d Force = 0.1963040E+01[ 0.198E+01, 0.194E+01]  d Ewald  = 0.1963018E+01 0.227E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1577955E-01  (-0.1938191E+01)
 number of electron     559.9999955 magnetization 
 augmentation part       34.6689094 magnetization 

  free energy =  -0.662538053350E+03  energy without entropy=  -0.662513611961E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1095609E+00  (-0.1255391E+00)
 number of electron     559.9999954 magnetization 
 augmentation part       34.4781328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2772
  0.2772

  free energy =  -0.662647614264E+03  energy without entropy=  -0.662606491829E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5579867E-01  (-0.9655219E-01)
 number of electron     559.9999955 magnetization 
 augmentation part       34.6608966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5119
  0.8443  0.1794

  free energy =  -0.662591815591E+03  energy without entropy=  -0.662566227843E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.7983722E-02  (-0.1139231E-01)
 number of electron     559.9999954 magnetization 
 augmentation part       34.6909962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5221
  0.9682  0.1982  0.3999

  free energy =  -0.662583831869E+03  energy without entropy=  -0.662567883712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6735033E-02  (-0.2133213E-02)
 number of electron     559.9999954 magnetization 
 augmentation part       34.6197893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8236
  1.8808  0.9656  0.2151  0.2328

  free energy =  -0.662577096836E+03  energy without entropy=  -0.662540463100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3042016E-02  (-0.9511778E-02)
 number of electron     559.9999954 magnetization 
 augmentation part       34.6075244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9009
  2.2735  0.9982  0.7909  0.2053  0.2363

  free energy =  -0.662580138852E+03  energy without entropy=  -0.662540382417E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.2959089E-02  (-0.2018621E-02)
 number of electron     559.9999954 magnetization 
 augmentation part       34.6634526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8569
  2.3498  0.8786  0.8786  0.5860  0.2034  0.2451

  free energy =  -0.662577179763E+03  energy without entropy=  -0.662551953054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1406959E-02  (-0.7673535E-04)
 number of electron     559.9999954 magnetization 
 augmentation part       34.6391801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9032
  2.3783  1.0363  1.0363  0.7119  0.7119  0.2035  0.2444

  free energy =  -0.662575772804E+03  energy without entropy=  -0.662543154986E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1253065E-04  (-0.1924784E-04)
 number of electron     559.9999954 magnetization 
 augmentation part       34.6391801 magnetization 

  free energy =  -0.662575760273E+03  energy without entropy=  -0.662541801793E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1492       2 -39.0345       3 -38.3540       4 -38.3540       5 -39.3617
       6 -37.6364       7 -36.9403       8 -36.9403       9 -41.5822      10 -41.5822
      11 -44.7946      12 -44.7946      13 -44.5337      14 -45.1444      15 -44.5056
      16 -44.5056      17 -99.7868      18 -99.7868      19-100.1144      20-100.1144
      21 -95.7704      22 -95.7704      23 -95.8747      24 -95.8747      25 -97.0713
      26 -98.1445      27 -98.0563      28 -98.0563      29 -99.2988      30 -96.1952
      31 -95.8178      32 -95.8178      33 -79.6416      34 -79.6416      35 -79.5450
      36 -79.5450      37 -79.5603      38 -79.5603      39 -79.6264      40 -79.6264
      41 -80.0141      42 -80.0141      43 -79.6716      44 -79.6716      45 -78.9038
      46 -78.9038      47 -79.5747      48 -79.5747      49 -79.9753      50 -77.9518
      51 -77.9518      52 -80.1770      53 -80.1770      54 -80.2912      55 -80.2912
      56 -78.4338      57 -78.4338      58 -77.7347      59 -75.2841      60 -75.2841
      61 -75.6167      62 -75.6167      63 -75.3548      64 -75.3548      65 -75.3489
      66 -75.3489      67 -75.4429      68 -75.4429      69 -75.6643      70 -75.6643
      71 -75.5260      72 -75.5260      73 -75.7850      74 -75.7850      75 -81.5481
      76 -79.2279      77 -81.4869      78 -77.3658      79 -77.3658      80 -80.3171
      81 -80.3171      82 -81.1782      83 -81.1782      84 -77.4069      85 -77.4069
      86 -80.7308      87 -42.3094      88 -43.3982      89 -41.0664      90 -41.0664
      91 -41.8619      92 -41.8619      93 -43.2620      94 -43.2620      95 -43.5356
      96 -43.5356      97 -43.5225      98 -43.5225      99 -44.1671     100 -44.1671
     101 -42.0013     102 -42.0013     103 -42.3688     104 -42.3688     105 -41.6005
     106 -41.7700     107 -45.2319     108 -44.6527     109 -44.5508     110 -45.4430
     111 -43.9179     112 -45.2750     113 -39.6943     114 -39.6943     115 -41.1618
     116 -41.1618     117 -44.2605     118 -44.2605     119 -43.1693     120 -43.1693
     121 -44.2222     122 -44.2222     123 -45.0353     124 -45.0353     125 -41.2086
     126 -41.2086     127 -40.0690     128 -40.0690     129 -42.9920     130 -44.1118
 
 
 
 E-fermi :  -1.6733     XC(G=0):  -4.2159     alpha+bet : -3.1975

 Fermi energy:        -1.6733043108

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0654      2.00000
      2     -31.7749      2.00000
      3     -31.0826      2.00000
      4     -31.0825      2.00000
      5     -30.3581      2.00000
      6     -29.8660      2.00000
      7     -29.6784      2.00000
      8     -29.6769      2.00000
      9     -28.6340      2.00000
     10     -28.6270      2.00000
     11     -28.1287      2.00000
     12     -28.1231      2.00000
     13     -26.1556      2.00000
     14     -26.0413      2.00000
     15     -25.7229      2.00000
     16     -25.7181      2.00000
     17     -25.5091      2.00000
     18     -25.0416      2.00000
     19     -25.0303      2.00000
     20     -24.8400      2.00000
     21     -24.8159      2.00000
     22     -24.7967      2.00000
     23     -24.7884      2.00000
     24     -24.6220      2.00000
     25     -24.5885      2.00000
     26     -24.4897      2.00000
     27     -24.4305      2.00000
     28     -24.3436      2.00000
     29     -24.2268      2.00000
     30     -24.2259      2.00000
     31     -24.1205      2.00000
     32     -24.1198      2.00000
     33     -24.1197      2.00000
     34     -24.1182      2.00000
     35     -24.0910      2.00000
     36     -24.0896      2.00000
     37     -23.8775      2.00000
     38     -23.8752      2.00000
     39     -23.8599      2.00000
     40     -23.8198      2.00000
     41     -23.1969      2.00000
     42     -23.1322      2.00000
     43     -23.1305      2.00000
     44     -22.5936      2.00000
     45     -22.5932      2.00000
     46     -22.4398      2.00000
     47     -22.0463      2.00000
     48     -22.0415      2.00000
     49     -21.8738      2.00000
     50     -21.8724      2.00000
     51     -20.1634      2.00000
     52     -20.1610      2.00000
     53     -20.1542      2.00000
     54     -20.1514      2.00000
     55     -20.0760      2.00000
     56     -20.0756      2.00000
     57     -20.0549      2.00000
     58     -20.0526      2.00000
     59     -19.9105      2.00000
     60     -19.9094      2.00000
     61     -19.5957      2.00000
     62     -19.5872      2.00000
     63     -19.4319      2.00000
     64     -17.7599      2.00000
     65     -17.6239      2.00000
     66     -17.5668      2.00000
     67     -16.6308      2.00000
     68     -16.0183      2.00000
     69     -15.7161      2.00000
     70     -15.6239      2.00000
     71     -15.6031      2.00000
     72     -15.5023      2.00000
     73     -15.3456      2.00000
     74     -15.3264      2.00000
     75     -15.0494      2.00000
     76     -15.0382      2.00000
     77     -14.6661      2.00000
     78     -14.6514      2.00000
     79     -14.5789      2.00000
     80     -14.5753      2.00000
     81     -14.5407      2.00000
     82     -14.5344      2.00000
     83     -14.2908      2.00000
     84     -14.2539      2.00000
     85     -14.0972      2.00000
     86     -14.0884      2.00000
     87     -13.9865      2.00000
     88     -13.9298      2.00000
     89     -13.8614      2.00000
     90     -13.8397      2.00000
     91     -13.8076      2.00000
     92     -13.5960      2.00000
     93     -13.5722      2.00000
     94     -13.5228      2.00000
     95     -13.4159      2.00000
     96     -13.3604      2.00000
     97     -13.3110      2.00000
     98     -13.2821      2.00000
     99     -13.2735      2.00000
    100     -13.2104      2.00000
    101     -13.1905      2.00000
    102     -13.1903      2.00000
    103     -13.1235      2.00000
    104     -13.1208      2.00000
    105     -12.9472      2.00000
    106     -12.9233      2.00000
    107     -12.7151      2.00000
    108     -12.6663      2.00000
    109     -12.6599      2.00000
    110     -12.2996      2.00000
    111     -12.0784      2.00000
    112     -11.9728      2.00000
    113     -11.7892      2.00000
    114     -11.6497      2.00000
    115     -11.6276      2.00000
    116     -11.5979      2.00000
    117     -11.5725      2.00000
    118     -11.5249      2.00000
    119     -11.3385      2.00000
    120     -11.3177      2.00000
    121     -11.1515      2.00000
    122     -11.1399      2.00000
    123     -11.0881      2.00000
    124     -10.9617      2.00000
    125     -10.8005      2.00000
    126     -10.7634      2.00000
    127     -10.6863      2.00000
    128     -10.6551      2.00000
    129     -10.6179      2.00000
    130     -10.5671      2.00000
    131     -10.5613      2.00000
    132     -10.4407      2.00000
    133     -10.3229      2.00000
    134     -10.1768      2.00000
    135     -10.1757      2.00000
    136     -10.1553      2.00000
    137     -10.0586      2.00000
    138      -9.9875      2.00000
    139      -9.9027      2.00000
    140      -9.6809      2.00000
    141      -9.6578      2.00000
    142      -9.6368      2.00000
    143      -9.6154      2.00000
    144      -9.5873      2.00000
    145      -9.5670      2.00000
    146      -9.5533      2.00000
    147      -9.3822      2.00000
    148      -9.2871      2.00000
    149      -9.1708      2.00000
    150      -9.1096      2.00000
    151      -9.1070      2.00000
    152      -8.8032      2.00000
    153      -8.7393      2.00000
    154      -8.6421      2.00000
    155      -8.5947      2.00000
    156      -8.5105      2.00000
    157      -8.4043      2.00000
    158      -8.3923      2.00000
    159      -8.3125      2.00000
    160      -8.2552      2.00000
    161      -8.2233      2.00000
    162      -8.1830      2.00000
    163      -8.0815      2.00000
    164      -8.0704      2.00000
    165      -7.9886      2.00000
    166      -7.9614      2.00000
    167      -7.9396      2.00000
    168      -7.9294      2.00000
    169      -7.9012      2.00000
    170      -7.8843      2.00000
    171      -7.8641      2.00000
    172      -7.8272      2.00000
    173      -7.7995      2.00000
    174      -7.7330      2.00000
    175      -7.6989      2.00000
    176      -7.6423      2.00000
    177      -7.6390      2.00000
    178      -7.5543      2.00000
    179      -7.5443      2.00000
    180      -7.4700      2.00000
    181      -7.3941      2.00000
    182      -7.3645      2.00000
    183      -7.3242      2.00000
    184      -7.2808      2.00000
    185      -7.2349      2.00000
    186      -7.2331      2.00000
    187      -7.1879      2.00000
    188      -7.1299      2.00000
    189      -7.1245      2.00000
    190      -7.1100      2.00000
    191      -7.0439      2.00000
    192      -7.0190      2.00000
    193      -6.9703      2.00000
    194      -6.9499      2.00000
    195      -6.8506      2.00000
    196      -6.8328      2.00000
    197      -6.8185      2.00000
    198      -6.8062      2.00000
    199      -6.6781      2.00000
    200      -6.6600      2.00000
    201      -6.6581      2.00000
    202      -6.5635      2.00000
    203      -6.5488      2.00000
    204      -6.4658      2.00000
    205      -6.4317      2.00000
    206      -6.3947      2.00000
    207      -6.3723      2.00000
    208      -6.3492      2.00000
    209      -6.2873      2.00000
    210      -6.2756      2.00000
    211      -6.2340      2.00000
    212      -6.1998      2.00000
    213      -6.1580      2.00000
    214      -6.1336      2.00000
    215      -6.0932      2.00000
    216      -6.0773      2.00000
    217      -5.9789      2.00000
    218      -5.8992      2.00000
    219      -5.8670      2.00000
    220      -5.8131      2.00000
    221      -5.7813      2.00000
    222      -5.7539      2.00000
    223      -5.6958      2.00000
    224      -5.6513      2.00000
    225      -5.6039      2.00000
    226      -5.5460      2.00000
    227      -5.4745      2.00000
    228      -5.4459      2.00000
    229      -5.1832      2.00000
    230      -5.1569      2.00000
    231      -5.0817      2.00000
    232      -5.0058      2.00000
    233      -4.9868      2.00000
    234      -4.9721      2.00000
    235      -4.7276      2.00000
    236      -4.7058      2.00000
    237      -4.6197      2.00000
    238      -4.5919      2.00000
    239      -4.5834      2.00000
    240      -4.5403      2.00000
    241      -4.4970      2.00000
    242      -4.2418      2.00000
    243      -4.2167      2.00000
    244      -4.1943      2.00000
    245      -4.1581      2.00000
    246      -4.0762      2.00000
    247      -3.9940      2.00000
    248      -3.9814      2.00000
    249      -3.9592      2.00000
    250      -3.9294      2.00000
    251      -3.9137      2.00000
    252      -3.9086      2.00000
    253      -3.8403      2.00000
    254      -3.8169      2.00000
    255      -3.8016      2.00000
    256      -3.7793      2.00000
    257      -3.6980      2.00000
    258      -3.6591      2.00000
    259      -3.6485      2.00000
    260      -3.6478      2.00000
    261      -3.6353      2.00000
    262      -3.6245      2.00000
    263      -3.5723      2.00000
    264      -3.5339      2.00000
    265      -3.5003      2.00000
    266      -3.4872      2.00000
    267      -3.3827      2.00000
    268      -3.2829      2.00000
    269      -2.1885      2.00000
    270      -2.1428      2.00000
    271      -2.1187      2.00000
    272      -2.0910      2.00000
    273      -1.9919      2.00000
    274      -1.9720      2.00000
    275      -1.8394      2.00000
    276      -1.8168      1.99995
    277      -1.8108      1.99990
    278      -1.7529      1.97570
    279      -1.7508      1.97161
    280      -1.7096      1.69490
    281      -1.6594      0.69383
    282      -0.9772      0.00000
    283      -0.2386      0.00000
    284       0.1542      0.00000
    285       0.2377      0.00000
    286       0.5489      0.00000
    287       0.6727      0.00000
    288       0.6756      0.00000
    289       0.7195      0.00000
    290       1.0504      0.00000
    291       1.1981      0.00000
    292       1.4085      0.00000
    293       1.5548      0.00000
    294       1.5816      0.00000
    295       1.6729      0.00000
    296       1.8796      0.00000
    297       1.9456      0.00000
    298       2.0154      0.00000
    299       2.0551      0.00000
    300       2.1352      0.00000
    301       2.2153      0.00000
    302       2.2924      0.00000
    303       2.3177      0.00000
    304       2.3537      0.00000
    305       2.4234      0.00000
    306       2.5232      0.00000
    307       2.5234      0.00000
    308       2.6076      0.00000
    309       2.6278      0.00000
    310       2.6801      0.00000
    311       2.7372      0.00000
    312       2.7505      0.00000
    313       2.8182      0.00000
    314       2.8488      0.00000
    315       2.9243      0.00000
    316       2.9933      0.00000
    317       3.0080      0.00000
    318       3.0516      0.00000
    319       3.0873      0.00000
    320       3.0887      0.00000
    321       3.1403      0.00000
    322       3.2026      0.00000
    323       3.2026      0.00000
    324       3.2591      0.00000
    325       3.2909      0.00000
    326       3.3233      0.00000
    327       3.3846      0.00000
    328       3.4735      0.00000
    329       3.4803      0.00000
    330       3.4962      0.00000
    331       3.5473      0.00000
    332       3.5721      0.00000
    333       3.5965      0.00000
    334       3.6301      0.00000
    335       3.6796      0.00000
    336       3.6871      0.00000
    337       3.7162      0.00000
    338       3.7724      0.00000
    339       3.7852      0.00000
    340       3.8477      0.00000
    341       3.8501      0.00000
    342       3.8898      0.00000
    343       3.8950      0.00000
    344       3.9651      0.00000
    345       3.9916      0.00000
    346       4.0274      0.00000
    347       4.0768      0.00000
    348       4.0893      0.00000
    349       4.1267      0.00000
    350       4.1795      0.00000
    351       4.2030      0.00000
    352       4.2236      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0654      2.00000
      2     -31.7749      2.00000
      3     -31.0826      2.00000
      4     -31.0825      2.00000
      5     -30.3581      2.00000
      6     -29.8660      2.00000
      7     -29.6784      2.00000
      8     -29.6769      2.00000
      9     -28.6339      2.00000
     10     -28.6269      2.00000
     11     -28.1289      2.00000
     12     -28.1232      2.00000
     13     -26.1555      2.00000
     14     -26.0413      2.00000
     15     -25.7229      2.00000
     16     -25.7181      2.00000
     17     -25.5091      2.00000
     18     -25.0418      2.00000
     19     -25.0305      2.00000
     20     -24.8362      2.00000
     21     -24.8083      2.00000
     22     -24.8017      2.00000
     23     -24.7969      2.00000
     24     -24.6203      2.00000
     25     -24.5870      2.00000
     26     -24.4892      2.00000
     27     -24.4300      2.00000
     28     -24.3436      2.00000
     29     -24.2267      2.00000
     30     -24.2257      2.00000
     31     -24.1230      2.00000
     32     -24.1219      2.00000
     33     -24.1204      2.00000
     34     -24.1197      2.00000
     35     -24.0876      2.00000
     36     -24.0866      2.00000
     37     -23.8782      2.00000
     38     -23.8759      2.00000
     39     -23.8597      2.00000
     40     -23.8197      2.00000
     41     -23.1969      2.00000
     42     -23.1323      2.00000
     43     -23.1306      2.00000
     44     -22.5936      2.00000
     45     -22.5932      2.00000
     46     -22.4397      2.00000
     47     -22.0644      2.00000
     48     -22.0595      2.00000
     49     -21.8533      2.00000
     50     -21.8521      2.00000
     51     -20.1621      2.00000
     52     -20.1595      2.00000
     53     -20.1549      2.00000
     54     -20.1522      2.00000
     55     -20.0740      2.00000
     56     -20.0737      2.00000
     57     -20.0566      2.00000
     58     -20.0541      2.00000
     59     -19.9150      2.00000
     60     -19.9137      2.00000
     61     -19.5957      2.00000
     62     -19.5872      2.00000
     63     -19.4319      2.00000
     64     -17.7606      2.00000
     65     -17.6244      2.00000
     66     -17.5667      2.00000
     67     -16.6305      2.00000
     68     -16.0180      2.00000
     69     -15.7167      2.00000
     70     -15.6238      2.00000
     71     -15.6030      2.00000
     72     -15.5024      2.00000
     73     -15.3460      2.00000
     74     -15.3265      2.00000
     75     -15.0493      2.00000
     76     -15.0369      2.00000
     77     -14.6628      2.00000
     78     -14.6496      2.00000
     79     -14.5779      2.00000
     80     -14.5743      2.00000
     81     -14.5409      2.00000
     82     -14.5345      2.00000
     83     -14.2827      2.00000
     84     -14.2579      2.00000
     85     -14.1000      2.00000
     86     -14.0654      2.00000
     87     -14.0065      2.00000
     88     -13.9297      2.00000
     89     -13.8614      2.00000
     90     -13.8400      2.00000
     91     -13.8150      2.00000
     92     -13.5988      2.00000
     93     -13.5697      2.00000
     94     -13.5221      2.00000
     95     -13.4166      2.00000
     96     -13.3607      2.00000
     97     -13.3102      2.00000
     98     -13.2815      2.00000
     99     -13.2735      2.00000
    100     -13.2112      2.00000
    101     -13.1902      2.00000
    102     -13.1901      2.00000
    103     -13.1234      2.00000
    104     -13.1210      2.00000
    105     -12.9217      2.00000
    106     -12.8981      2.00000
    107     -12.7538      2.00000
    108     -12.6989      2.00000
    109     -12.6400      2.00000
    110     -12.3028      2.00000
    111     -12.0566      2.00000
    112     -12.0130      2.00000
    113     -11.7916      2.00000
    114     -11.6873      2.00000
    115     -11.6727      2.00000
    116     -11.6391      2.00000
    117     -11.5200      2.00000
    118     -11.4831      2.00000
    119     -11.3150      2.00000
    120     -11.2875      2.00000
    121     -11.1543      2.00000
    122     -11.1294      2.00000
    123     -11.0823      2.00000
    124     -10.9636      2.00000
    125     -10.8197      2.00000
    126     -10.7860      2.00000
    127     -10.6888      2.00000
    128     -10.5819      2.00000
    129     -10.5598      2.00000
    130     -10.4929      2.00000
    131     -10.4880      2.00000
    132     -10.4161      2.00000
    133     -10.3302      2.00000
    134     -10.1753      2.00000
    135     -10.1676      2.00000
    136     -10.1539      2.00000
    137     -10.0527      2.00000
    138     -10.0382      2.00000
    139      -9.9840      2.00000
    140      -9.9318      2.00000
    141      -9.9029      2.00000
    142      -9.6816      2.00000
    143      -9.6572      2.00000
    144      -9.6497      2.00000
    145      -9.6259      2.00000
    146      -9.4931      2.00000
    147      -9.3746      2.00000
    148      -9.0555      2.00000
    149      -9.0401      2.00000
    150      -8.9621      2.00000
    151      -8.9272      2.00000
    152      -8.8435      2.00000
    153      -8.8070      2.00000
    154      -8.5829      2.00000
    155      -8.5126      2.00000
    156      -8.4614      2.00000
    157      -8.4224      2.00000
    158      -8.4011      2.00000
    159      -8.3644      2.00000
    160      -8.2621      2.00000
    161      -8.2276      2.00000
    162      -8.2214      2.00000
    163      -8.1478      2.00000
    164      -8.1301      2.00000
    165      -8.1002      2.00000
    166      -8.0355      2.00000
    167      -7.9650      2.00000
    168      -7.9538      2.00000
    169      -7.9166      2.00000
    170      -7.8733      2.00000
    171      -7.8425      2.00000
    172      -7.7390      2.00000
    173      -7.7248      2.00000
    174      -7.6830      2.00000
    175      -7.6658      2.00000
    176      -7.6457      2.00000
    177      -7.6456      2.00000
    178      -7.5330      2.00000
    179      -7.4732      2.00000
    180      -7.4453      2.00000
    181      -7.4401      2.00000
    182      -7.4161      2.00000
    183      -7.3278      2.00000
    184      -7.2630      2.00000
    185      -7.2540      2.00000
    186      -7.2333      2.00000
    187      -7.2072      2.00000
    188      -7.1394      2.00000
    189      -7.1306      2.00000
    190      -7.1109      2.00000
    191      -7.0422      2.00000
    192      -7.0168      2.00000
    193      -6.9897      2.00000
    194      -6.9812      2.00000
    195      -6.8497      2.00000
    196      -6.8244      2.00000
    197      -6.8099      2.00000
    198      -6.8049      2.00000
    199      -6.6722      2.00000
    200      -6.6609      2.00000
    201      -6.6577      2.00000
    202      -6.5645      2.00000
    203      -6.5355      2.00000
    204      -6.4676      2.00000
    205      -6.4232      2.00000
    206      -6.4172      2.00000
    207      -6.3734      2.00000
    208      -6.3489      2.00000
    209      -6.3012      2.00000
    210      -6.2876      2.00000
    211      -6.2107      2.00000
    212      -6.1917      2.00000
    213      -6.1536      2.00000
    214      -6.1345      2.00000
    215      -6.1013      2.00000
    216      -6.0716      2.00000
    217      -5.9524      2.00000
    218      -5.8792      2.00000
    219      -5.8736      2.00000
    220      -5.8303      2.00000
    221      -5.8106      2.00000
    222      -5.7616      2.00000
    223      -5.6981      2.00000
    224      -5.6518      2.00000
    225      -5.6019      2.00000
    226      -5.5479      2.00000
    227      -5.4377      2.00000
    228      -5.4202      2.00000
    229      -5.1883      2.00000
    230      -5.1570      2.00000
    231      -5.0827      2.00000
    232      -4.9931      2.00000
    233      -4.9740      2.00000
    234      -4.9675      2.00000
    235      -4.7467      2.00000
    236      -4.7119      2.00000
    237      -4.6818      2.00000
    238      -4.6681      2.00000
    239      -4.5845      2.00000
    240      -4.5275      2.00000
    241      -4.4816      2.00000
    242      -4.2373      2.00000
    243      -4.2280      2.00000
    244      -4.1533      2.00000
    245      -4.1094      2.00000
    246      -4.0634      2.00000
    247      -3.9984      2.00000
    248      -3.9982      2.00000
    249      -3.9823      2.00000
    250      -3.9352      2.00000
    251      -3.9258      2.00000
    252      -3.8800      2.00000
    253      -3.8489      2.00000
    254      -3.8077      2.00000
    255      -3.7992      2.00000
    256      -3.7931      2.00000
    257      -3.7189      2.00000
    258      -3.6942      2.00000
    259      -3.6656      2.00000
    260      -3.6556      2.00000
    261      -3.6426      2.00000
    262      -3.6359      2.00000
    263      -3.5684      2.00000
    264      -3.5279      2.00000
    265      -3.4908      2.00000
    266      -3.4850      2.00000
    267      -3.3882      2.00000
    268      -3.2850      2.00000
    269      -2.1855      2.00000
    270      -2.1381      2.00000
    271      -2.1060      2.00000
    272      -2.0990      2.00000
    273      -1.9745      2.00000
    274      -1.9552      2.00000
    275      -1.8403      2.00000
    276      -1.8243      1.99998
    277      -1.8173      1.99995
    278      -1.7598      1.98556
    279      -1.7494      1.96855
    280      -1.7107      1.71007
    281      -1.4399      0.00000
    282      -0.8437      0.00000
    283      -0.3462      0.00000
    284      -0.1016      0.00000
    285      -0.0923      0.00000
    286       0.4333      0.00000
    287       0.6621      0.00000
    288       0.7689      0.00000
    289       1.0823      0.00000
    290       1.1231      0.00000
    291       1.3107      0.00000
    292       1.5059      0.00000
    293       1.5402      0.00000
    294       1.6109      0.00000
    295       1.7169      0.00000
    296       1.7439      0.00000
    297       1.9423      0.00000
    298       1.9963      0.00000
    299       2.0896      0.00000
    300       2.1583      0.00000
    301       2.2596      0.00000
    302       2.2904      0.00000
    303       2.3674      0.00000
    304       2.4112      0.00000
    305       2.5076      0.00000
    306       2.5178      0.00000
    307       2.5610      0.00000
    308       2.6355      0.00000
    309       2.6899      0.00000
    310       2.7449      0.00000
    311       2.7956      0.00000
    312       2.8299      0.00000
    313       2.8336      0.00000
    314       2.9093      0.00000
    315       2.9362      0.00000
    316       2.9977      0.00000
    317       3.0136      0.00000
    318       3.0518      0.00000
    319       3.0631      0.00000
    320       3.1050      0.00000
    321       3.1534      0.00000
    322       3.1566      0.00000
    323       3.2303      0.00000
    324       3.2675      0.00000
    325       3.2918      0.00000
    326       3.3235      0.00000
    327       3.3881      0.00000
    328       3.4111      0.00000
    329       3.4439      0.00000
    330       3.4746      0.00000
    331       3.5269      0.00000
    332       3.5479      0.00000
    333       3.5748      0.00000
    334       3.5875      0.00000
    335       3.6034      0.00000
    336       3.6428      0.00000
    337       3.6488      0.00000
    338       3.7015      0.00000
    339       3.7403      0.00000
    340       3.8250      0.00000
    341       3.8445      0.00000
    342       3.8511      0.00000
    343       3.8632      0.00000
    344       3.8851      0.00000
    345       3.9043      0.00000
    346       3.9495      0.00000
    347       3.9939      0.00000
    348       4.0166      0.00000
    349       4.0409      0.00000
    350       4.0733      0.00000
    351       4.1118      0.00000
    352       4.1610      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.657  -0.252   0.000  -0.003   0.004   0.000  -0.003   0.003
 -0.252  -1.893   0.000  -0.003   0.006   0.000  -0.003   0.006
  0.000   0.000 -17.214  -0.000   0.000 -16.951  -0.000   0.000
 -0.003  -0.003  -0.000 -17.228  -0.004  -0.000 -16.964  -0.004
  0.004   0.006   0.000  -0.004 -17.228   0.000  -0.004 -16.964
  0.000   0.000 -16.951  -0.000   0.000 -16.685  -0.000   0.000
 -0.003  -0.003  -0.000 -16.964  -0.004  -0.000 -16.698  -0.004
  0.003   0.006   0.000  -0.004 -16.964   0.000  -0.004 -16.698
  0.000   0.000   0.005   0.000   0.000   0.005   0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.004  -0.002
 -0.005  -0.001  -0.000   0.001   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.050   0.083   0.000   0.051  -0.084   0.000   0.000   0.002   0.002   0.004
 -0.006   0.209   0.000   0.080  -0.230   0.000  -0.052   0.179   0.000   0.000  -0.009  -0.011  -0.011
  0.000   0.000   3.814   0.000   0.000  -1.720   0.000   0.000  -0.073   0.057   0.000   0.000   0.000
 -0.050   0.080   0.000   2.821  -0.376   0.000  -0.884   0.324   0.000   0.000   0.016  -0.021  -0.042
  0.083  -0.230   0.000  -0.376   2.852   0.000   0.324  -0.912   0.000   0.000   0.038  -0.022  -0.013
  0.000   0.000  -1.720   0.000   0.000   1.641   0.000   0.000   0.058  -0.046   0.000   0.000   0.000
  0.051  -0.052   0.000  -0.884   0.324   0.000   0.955  -0.273   0.000   0.000  -0.008   0.012   0.037
 -0.084   0.179   0.000   0.324  -0.912   0.000  -0.273   0.982   0.000   0.000  -0.029   0.022   0.003
  0.000   0.000  -0.073   0.000   0.000   0.058   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.057   0.000   0.000  -0.046   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.016   0.038   0.000  -0.008  -0.029   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.011   0.000  -0.021  -0.022   0.000   0.012   0.022   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.042  -0.013   0.000   0.037   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196510
  Edisp (eV):   -8.18987

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88819.78675 87849.47818-99386.58610    -0.00000    -0.00000   308.43215
  Hartree 97985.67213 97689.44454-86011.31133     0.00000    -0.00000   202.05097
  E(xc)   -2500.85022 -2504.64835 -2506.05876     0.00000     0.00000     0.58745
  Local  ************************177672.28885     0.00000    -0.00000  -473.56603
  n-local  -661.80135  -681.48462  -683.82161    -0.00000     0.00000    -2.84914
  augment   150.35032   159.67626   161.81280     0.00000    -0.00000    -1.69606
  Kinetic 10097.80415 10292.25445 10285.42011    -0.00000     0.00000   -32.86933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.41750    -8.45884    -6.78588     0.00000    -0.00000     0.15003
  -------------------------------------------------------------------------------------
  Total     -12.84615     2.54958    -6.39400     0.00000     0.00000     0.24003
  in kB      -5.58606     1.10867    -2.78039     0.00000     0.00000     0.10438
  external pressure =       -2.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.207E+03 -.317E-11 0.759E+03   -.205E+03 -.581E-14 -.760E+03   -.214E+01 0.000E+00 0.119E+01   0.135E-02 -.885E-12 -.801E-02
   -.136E+03 0.207E-11 -.363E+02   0.137E+03 -.172E-13 0.336E+02   -.143E+01 0.000E+00 0.260E+01   0.137E-02 -.120E-11 -.734E-02
   0.232E+02 -.363E+02 0.122E+03   -.237E+02 0.355E+02 -.126E+03   0.425E+00 0.728E+00 0.406E+01   0.907E-02 -.149E-01 0.323E-02
   0.232E+02 0.363E+02 0.122E+03   -.237E+02 -.355E+02 -.126E+03   0.425E+00 -.728E+00 0.406E+01   0.907E-02 0.149E-01 0.323E-02
   -.115E+03 -.411E-12 0.778E+02   0.114E+03 -.142E-13 -.804E+02   0.937E+00 0.000E+00 0.269E+01   -.626E-02 0.117E-13 0.173E-01
   0.149E+03 0.432E-12 0.120E+04   -.145E+03 0.577E-14 -.120E+04   -.351E+01 0.000E+00 -.269E+01   0.130E-02 0.381E-12 -.326E-01
   -.138E+03 -.111E+03 0.984E+03   0.137E+03 0.110E+03 -.985E+03   0.394E+00 0.106E+01 0.472E+00   0.152E-02 0.898E-02 -.427E-02
   -.138E+03 0.111E+03 0.984E+03   0.137E+03 -.110E+03 -.985E+03   0.394E+00 -.106E+01 0.472E+00   0.152E-02 -.898E-02 -.427E-02
   0.122E+02 -.203E+02 0.950E+02   -.123E+02 0.200E+02 -.969E+02   0.424E-01 0.324E+00 0.191E+01   -.128E-02 -.439E-02 -.236E-03
   0.122E+02 0.203E+02 0.950E+02   -.123E+02 -.200E+02 -.969E+02   0.424E-01 -.324E+00 0.191E+01   -.128E-02 0.439E-02 -.236E-03
   0.126E+02 0.940E+01 -.189E+03   -.131E+02 -.897E+01 0.189E+03   0.476E+00 -.427E+00 -.720E-01   -.279E-02 0.366E-03 0.382E-03
   0.126E+02 -.940E+01 -.189E+03   -.131E+02 0.897E+01 0.189E+03   0.476E+00 0.427E+00 -.720E-01   -.279E-02 -.366E-03 0.382E-03
   -.101E+02 0.801E-13 -.223E+03   0.989E+01 -.930E-14 0.222E+03   0.390E+00 0.000E+00 0.318E+00   -.774E-03 0.397E-13 0.410E-02
   0.102E+02 -.168E-12 -.255E+03   -.978E+01 -.779E-14 0.252E+03   -.411E+00 0.000E+00 0.347E+01   0.224E-04 -.274E-12 -.138E-02
   0.152E+02 -.162E+02 -.151E+03   -.148E+02 0.163E+02 0.150E+03   -.424E+00 -.258E+00 0.343E+00   0.360E-02 0.133E-03 0.211E-02
   0.152E+02 0.162E+02 -.151E+03   -.148E+02 -.163E+02 0.150E+03   -.424E+00 0.258E+00 0.343E+00   0.360E-02 -.133E-03 0.211E-02
   -.142E+02 0.372E+02 -.303E+03   0.172E+02 -.362E+02 0.297E+03   -.284E+01 -.104E+01 0.613E+01   -.649E-02 -.284E-02 0.154E-01
   -.142E+02 -.372E+02 -.303E+03   0.172E+02 0.362E+02 0.297E+03   -.284E+01 0.104E+01 0.613E+01   -.649E-02 0.284E-02 0.154E-01
   -.995E+00 0.321E+02 -.372E+03   0.748E+00 -.293E+02 0.371E+03   0.282E+00 -.279E+01 0.853E+00   0.433E-02 -.203E-02 -.372E-02
   -.995E+00 -.321E+02 -.372E+03   0.748E+00 0.293E+02 0.371E+03   0.282E+00 0.279E+01 0.853E+00   0.433E-02 0.203E-02 -.372E-02
   0.466E+02 0.248E+02 0.731E+03   -.473E+02 -.231E+02 -.735E+03   0.743E+00 -.154E+01 0.425E+01   -.129E-02 0.859E-02 -.630E-02
   0.466E+02 -.248E+02 0.731E+03   -.473E+02 0.231E+02 -.735E+03   0.743E+00 0.154E+01 0.425E+01   -.129E-02 -.859E-02 -.630E-02
   -.409E+02 0.573E+02 0.644E+03   0.418E+02 -.564E+02 -.649E+03   -.108E+01 -.953E+00 0.469E+01   0.500E-02 0.959E-02 -.116E-01
   -.409E+02 -.573E+02 0.644E+03   0.418E+02 0.564E+02 -.649E+03   -.108E+01 0.953E+00 0.469E+01   0.500E-02 -.959E-02 -.116E-01
   0.139E+03 0.743E-12 -.617E+02   -.140E+03 -.993E-14 0.610E+02   0.628E+00 0.000E+00 0.674E+00   -.275E-02 -.736E-12 -.391E-02
   0.576E+02 -.559E-11 -.795E+03   -.581E+02 -.215E-13 0.796E+03   0.662E+00 0.000E+00 -.211E+00   0.346E-02 -.159E-11 -.627E-02
   0.569E+02 -.105E+03 -.270E+03   -.575E+02 0.105E+03 0.268E+03   0.697E+00 -.620E+00 0.135E+01   0.145E-03 0.452E-03 0.569E-02
   0.569E+02 0.105E+03 -.270E+03   -.575E+02 -.105E+03 0.268E+03   0.697E+00 0.620E+00 0.135E+01   0.145E-03 -.452E-03 0.569E-02
   0.709E+02 -.103E-11 0.192E+03   -.725E+02 0.355E-13 -.198E+03   0.141E+01 0.000E+00 0.523E+01   -.595E-02 -.265E-12 0.126E-01
   0.733E+02 -.489E-12 0.692E+03   -.739E+02 -.178E-14 -.693E+03   0.653E+00 0.000E+00 0.108E+01   -.112E-01 0.157E-12 -.147E-01
   -.346E+02 -.648E+02 0.269E+03   0.342E+02 0.648E+02 -.270E+03   0.443E+00 -.139E+00 0.655E+00   0.741E-02 0.395E-02 -.381E-02
   -.346E+02 0.648E+02 0.269E+03   0.342E+02 -.648E+02 -.270E+03   0.443E+00 0.139E+00 0.655E+00   0.741E-02 -.395E-02 -.381E-02
   0.160E+02 -.102E+03 -.870E+03   -.160E+02 0.122E+03 0.909E+03   0.716E-01 -.205E+02 -.390E+02   0.468E-02 -.148E-03 -.207E-02
   0.160E+02 0.102E+03 -.870E+03   -.160E+02 -.122E+03 0.909E+03   0.716E-01 0.205E+02 -.390E+02   0.468E-02 0.148E-03 -.207E-02
   -.633E+02 0.294E+03 -.531E+03   0.683E+02 -.329E+03 0.546E+03   -.503E+01 0.346E+02 -.150E+02   -.121E-01 0.129E-01 0.324E-03
   -.633E+02 -.294E+03 -.531E+03   0.683E+02 0.329E+03 0.546E+03   -.503E+01 -.346E+02 -.150E+02   -.121E-01 -.129E-01 0.324E-03
   0.210E+03 0.410E+02 -.166E+03   -.247E+03 -.432E+02 0.149E+03   0.376E+02 0.229E+01 0.175E+02   0.131E-03 0.531E-02 0.129E-01
   0.210E+03 -.410E+02 -.166E+03   -.247E+03 0.432E+02 0.149E+03   0.376E+02 -.229E+01 0.175E+02   0.131E-03 -.531E-02 0.129E-01
   -.518E+02 -.134E+03 -.660E+03   0.574E+02 0.155E+03 0.685E+03   -.567E+01 -.215E+02 -.248E+02   -.350E-02 -.910E-02 0.947E-02
   -.518E+02 0.134E+03 -.660E+03   0.574E+02 -.155E+03 0.685E+03   -.567E+01 0.215E+02 -.248E+02   -.350E-02 0.910E-02 0.947E-02
   -.138E+03 0.222E+03 -.500E+03   0.157E+03 -.255E+03 0.503E+03   -.189E+02 0.338E+02 -.331E+01   0.598E-02 0.970E-02 -.158E-01
   -.138E+03 -.222E+03 -.500E+03   0.157E+03 0.255E+03 0.503E+03   -.189E+02 -.338E+02 -.331E+01   0.598E-02 -.970E-02 -.158E-01
   0.254E+03 0.219E+02 -.160E+03   -.294E+03 -.267E+02 0.133E+03   0.394E+02 0.481E+01 0.261E+02   -.714E-02 -.310E-02 -.934E-03
   0.254E+03 -.219E+02 -.160E+03   -.294E+03 0.267E+02 0.133E+03   0.394E+02 -.481E+01 0.261E+02   -.714E-02 0.310E-02 -.934E-03
   -.184E+03 -.511E+02 0.688E+02   0.215E+03 0.612E+02 -.110E+03   -.309E+02 -.990E+01 0.416E+02   -.964E-02 0.356E-02 0.131E-01
   -.184E+03 0.511E+02 0.688E+02   0.215E+03 -.612E+02 -.110E+03   -.309E+02 0.990E+01 0.416E+02   -.964E-02 -.356E-02 0.131E-01
   -.179E+03 -.471E+02 -.535E+02   0.210E+03 0.614E+02 0.197E+02   -.316E+02 -.142E+02 0.339E+02   0.716E-02 -.385E-02 0.359E-02
   -.179E+03 0.471E+02 -.535E+02   0.210E+03 -.614E+02 0.197E+02   -.316E+02 0.142E+02 0.339E+02   0.716E-02 0.385E-02 0.359E-02
   0.812E+02 0.271E-11 -.550E+03   -.581E+02 -.288E-14 0.559E+03   -.231E+02 0.000E+00 -.938E+01   -.885E-02 -.996E-12 -.927E-02
   0.311E+02 0.431E+02 -.102E+01   -.186E+02 -.687E+01 0.151E+02   -.126E+02 -.363E+02 -.141E+02   -.928E-03 -.981E-02 0.274E-02
   0.311E+02 -.431E+02 -.102E+01   -.186E+02 0.687E+01 0.151E+02   -.126E+02 0.363E+02 -.141E+02   -.928E-03 0.981E-02 0.274E-02
   -.805E+02 -.249E+02 -.747E+03   0.855E+02 0.540E+01 0.777E+03   -.491E+01 0.195E+02 -.302E+02   -.101E-01 0.264E-03 0.652E-02
   -.805E+02 0.249E+02 -.747E+03   0.855E+02 -.540E+01 0.777E+03   -.491E+01 -.195E+02 -.302E+02   -.101E-01 -.264E-03 0.652E-02
   -.375E+02 0.116E+03 -.698E+03   0.236E+02 -.863E+02 0.718E+03   0.139E+02 -.293E+02 -.205E+02   0.113E-01 0.164E-01 -.912E-02
   -.375E+02 -.116E+03 -.698E+03   0.236E+02 0.863E+02 0.718E+03   0.139E+02 0.293E+02 -.205E+02   0.113E-01 -.164E-01 -.912E-02
   -.238E+02 0.193E+02 0.151E+03   0.186E+02 -.147E+02 -.192E+03   0.518E+01 -.443E+01 0.409E+02   -.579E-02 -.158E-01 -.571E-02
   -.238E+02 -.193E+02 0.151E+03   0.186E+02 0.147E+02 -.192E+03   0.518E+01 0.443E+01 0.409E+02   -.579E-02 0.158E-01 -.571E-02
   -.550E+02 0.920E-13 0.463E+03   0.492E+02 0.956E-14 -.507E+03   0.583E+01 0.000E+00 0.439E+02   0.649E-02 -.844E-12 -.670E-02
   -.144E+03 -.203E+03 0.905E+03   0.159E+03 0.241E+03 -.931E+03   -.152E+02 -.382E+02 0.263E+02   -.343E-02 0.663E-02 -.696E-02
   -.144E+03 0.203E+03 0.905E+03   0.159E+03 -.241E+03 -.931E+03   -.152E+02 0.382E+02 0.263E+02   -.343E-02 -.663E-02 -.696E-02
   0.290E+01 0.322E+03 0.720E+03   0.424E+01 -.363E+03 -.723E+03   -.718E+01 0.414E+02 0.316E+01   -.452E-02 0.213E-01 -.818E-02
   0.290E+01 -.322E+03 0.720E+03   0.424E+01 0.363E+03 -.723E+03   -.718E+01 -.414E+02 0.316E+01   -.452E-02 -.213E-01 -.818E-02
   -.178E+03 -.104E+03 0.994E+03   0.211E+03 0.124E+03 -.103E+04   -.326E+02 -.196E+02 0.308E+02   -.656E-02 0.183E-02 0.428E-02
   -.178E+03 0.104E+03 0.994E+03   0.211E+03 -.124E+03 -.103E+04   -.326E+02 0.196E+02 0.308E+02   -.656E-02 -.183E-02 0.428E-02
   0.314E+03 -.365E+01 0.881E+03   -.359E+03 0.993E+01 -.900E+03   0.451E+02 -.629E+01 0.187E+02   0.119E-01 0.125E-02 -.653E-02
   0.314E+03 0.365E+01 0.881E+03   -.359E+03 -.993E+01 -.900E+03   0.451E+02 0.629E+01 0.187E+02   0.119E-01 -.125E-02 -.653E-02
   0.728E+02 0.176E+03 0.877E+03   -.942E+02 -.205E+03 -.904E+03   0.214E+02 0.294E+02 0.273E+02   -.104E-01 -.731E-03 -.180E-02
   0.728E+02 -.176E+03 0.877E+03   -.942E+02 0.205E+03 -.904E+03   0.214E+02 -.294E+02 0.273E+02   -.104E-01 0.731E-03 -.180E-02
   -.208E+03 0.211E+03 0.502E+03   0.240E+03 -.235E+03 -.488E+03   -.317E+02 0.234E+02 -.141E+02   0.223E-03 0.464E-02 0.322E-02
   -.208E+03 -.211E+03 0.502E+03   0.240E+03 0.235E+03 -.488E+03   -.317E+02 -.234E+02 -.141E+02   0.223E-03 -.464E-02 0.322E-02
   0.160E+02 -.134E+03 0.259E+03   -.123E+02 0.153E+03 -.227E+03   -.388E+01 -.196E+02 -.318E+02   -.324E-02 0.256E-02 -.649E-02
   0.160E+02 0.134E+03 0.259E+03   -.123E+02 -.153E+03 -.227E+03   -.388E+01 0.196E+02 -.318E+02   -.324E-02 -.256E-02 -.649E-02
   0.967E+02 -.601E+01 0.255E+03   -.113E+03 0.184E+02 -.227E+03   0.167E+02 -.124E+02 -.271E+02   0.194E-02 0.125E-01 0.907E-02
   0.967E+02 0.601E+01 0.255E+03   -.113E+03 -.184E+02 -.227E+03   0.167E+02 0.124E+02 -.271E+02   0.194E-02 -.125E-01 0.907E-02
   -.731E+01 -.302E-11 -.791E+03   -.183E+02 0.589E-14 0.769E+03   0.256E+02 0.000E+00 0.226E+02   0.722E-02 -.110E-11 -.105E-01
   0.563E+02 -.581E-12 -.855E+03   -.627E+02 0.312E-13 0.827E+03   0.633E+01 0.000E+00 0.280E+02   0.154E-01 0.670E-13 -.297E-02
   -.722E+02 -.205E-12 -.827E+03   0.492E+02 0.244E-14 0.796E+03   0.229E+02 0.000E+00 0.308E+02   -.294E-02 0.363E-12 0.222E-01
   0.129E+02 0.645E+02 0.244E+03   -.204E+02 -.487E+02 -.215E+03   0.742E+01 -.157E+02 -.285E+02   -.101E-01 0.151E-01 -.622E-02
   0.129E+02 -.645E+02 0.244E+03   -.204E+02 0.487E+02 -.215E+03   0.742E+01 0.157E+02 -.285E+02   -.101E-01 -.151E-01 -.622E-02
   0.101E+03 0.450E+02 -.782E+03   -.127E+03 -.452E+02 0.760E+03   0.260E+02 0.338E-01 0.214E+02   0.104E-01 0.199E-01 0.105E-01
   0.101E+03 -.450E+02 -.782E+03   -.127E+03 0.452E+02 0.760E+03   0.260E+02 -.338E-01 0.214E+02   0.104E-01 -.199E-01 0.105E-01
   0.400E+02 0.534E+01 -.784E+03   -.408E+02 0.206E+02 0.762E+03   0.702E+00 -.259E+02 0.220E+02   -.249E-01 0.264E-02 0.259E-03
   0.400E+02 -.534E+01 -.784E+03   -.408E+02 -.206E+02 0.762E+03   0.702E+00 0.259E+02 0.220E+02   -.249E-01 -.264E-02 0.259E-03
   -.151E+02 0.218E+02 0.361E+03   0.207E+02 0.575E+01 -.340E+03   -.573E+01 -.276E+02 -.207E+02   0.685E-02 0.144E-01 0.159E-02
   -.151E+02 -.218E+02 0.361E+03   0.207E+02 -.575E+01 -.340E+03   -.573E+01 0.276E+02 -.207E+02   0.685E-02 -.144E-01 0.159E-02
   0.499E+02 -.213E-12 -.414E+03   -.142E+02 0.248E-13 0.418E+03   -.359E+02 0.000E+00 -.354E+01   0.270E-02 -.229E-12 0.139E-01
   0.317E+02 -.974E-13 -.220E+00   -.324E+02 0.312E-14 -.586E+01   0.641E+00 0.000E+00 0.606E+01   -.122E-02 -.139E-12 -.145E-02
   0.785E+02 0.366E-12 -.117E+03   -.855E+02 0.257E-14 0.120E+03   0.700E+01 0.000E+00 -.310E+01   -.215E-02 -.182E-12 -.773E-03
   0.638E+02 0.255E+02 0.318E+02   -.706E+02 -.269E+02 -.338E+02   0.684E+01 0.137E+01 0.199E+01   0.592E-04 -.119E-02 0.314E-03
   0.638E+02 -.255E+02 0.318E+02   -.706E+02 0.269E+02 -.338E+02   0.684E+01 -.137E+01 0.199E+01   0.592E-04 0.119E-02 0.314E-03
   -.184E+02 0.861E+02 -.171E+01   0.219E+02 -.935E+02 0.161E+01   -.351E+01 0.742E+01 0.168E+00   -.237E-03 -.827E-03 0.402E-03
   -.184E+02 -.861E+02 -.171E+01   0.219E+02 0.935E+02 0.161E+01   -.351E+01 -.742E+01 0.168E+00   -.237E-03 0.827E-03 0.402E-03
   -.545E+02 -.404E+02 -.644E+02   0.600E+02 0.429E+02 0.605E+02   -.557E+01 -.253E+01 0.388E+01   -.390E-03 0.131E-03 0.935E-03
   -.545E+02 0.404E+02 -.644E+02   0.600E+02 -.429E+02 0.605E+02   -.557E+01 0.253E+01 0.388E+01   -.390E-03 -.131E-03 0.935E-03
   0.244E+02 -.420E+02 -.958E+02   -.308E+02 0.456E+02 0.940E+02   0.634E+01 -.360E+01 0.183E+01   -.260E-02 0.181E-03 0.142E-02
   0.244E+02 0.420E+02 -.958E+02   -.308E+02 -.456E+02 0.940E+02   0.634E+01 0.360E+01 0.183E+01   -.260E-02 -.181E-03 0.142E-02
   -.605E+02 0.373E+02 -.709E+02   0.677E+02 -.370E+02 0.678E+02   -.714E+01 -.224E+00 0.318E+01   0.624E-04 0.121E-02 0.368E-05
   -.605E+02 -.373E+02 -.709E+02   0.677E+02 0.370E+02 0.678E+02   -.714E+01 0.224E+00 0.318E+01   0.624E-04 -.121E-02 0.368E-05
   0.781E+01 0.911E+02 -.985E+02   -.109E+02 -.989E+02 0.977E+02   0.314E+01 0.775E+01 0.779E+00   0.145E-02 0.885E-03 -.718E-03
   0.781E+01 -.911E+02 -.985E+02   -.109E+02 0.989E+02 0.977E+02   0.314E+01 -.775E+01 0.779E+00   0.145E-02 -.885E-03 -.718E-03
   0.123E+02 0.684E+02 -.240E+02   -.135E+02 -.753E+02 0.278E+02   0.129E+01 0.699E+01 -.378E+01   -.760E-03 -.170E-02 -.298E-04
   0.123E+02 -.684E+02 -.240E+02   -.135E+02 0.753E+02 0.278E+02   0.129E+01 -.699E+01 -.378E+01   -.760E-03 0.170E-02 -.298E-04
   -.350E+02 -.511E+02 -.406E+02   0.385E+02 0.566E+02 0.459E+02   -.353E+01 -.550E+01 -.529E+01   -.234E-03 -.175E-02 0.698E-03
   -.350E+02 0.511E+02 -.406E+02   0.385E+02 -.566E+02 0.459E+02   -.353E+01 0.550E+01 -.529E+01   -.234E-03 0.175E-02 0.698E-03
   0.545E+02 -.182E-12 0.134E+01   -.609E+02 0.539E-14 0.376E+01   0.640E+01 0.000E+00 -.517E+01   -.345E-03 -.120E-12 0.245E-03
   -.756E+02 0.556E-12 0.290E+02   0.830E+02 0.667E-14 -.253E+02   -.736E+01 0.000E+00 -.369E+01   -.414E-04 -.131E-12 -.536E-03
   0.154E+01 0.173E-12 -.215E+03   -.193E+01 -.310E-14 0.223E+03   0.332E+00 0.000E+00 -.828E+01   0.105E-02 -.127E-12 0.146E-02
   -.808E+02 -.850E-13 -.107E+03   0.883E+02 0.487E-15 0.105E+03   -.750E+01 0.000E+00 0.200E+01   0.156E-02 -.185E-12 -.776E-03
   0.837E+02 0.496E-13 -.140E+03   -.903E+02 0.126E-14 0.145E+03   0.641E+01 0.000E+00 -.554E+01   0.216E-02 -.149E-13 0.212E-02
   0.128E+02 -.814E-13 -.218E+03   -.154E+02 0.572E-15 0.226E+03   0.275E+01 0.000E+00 -.815E+01   -.620E-03 0.511E-13 -.172E-05
   0.378E+01 -.584E-13 -.225E+03   -.342E+01 0.137E-14 0.233E+03   -.387E+00 0.000E+00 -.825E+01   0.173E-02 0.273E-13 -.461E-04
   -.968E+02 0.292E-12 -.136E+03   0.105E+03 0.130E-14 0.135E+03   -.852E+01 0.000E+00 0.527E+00   -.297E-02 0.501E-13 0.224E-02
   -.323E+02 0.106E+02 0.709E+02   0.374E+02 -.949E+01 -.730E+02   -.509E+01 -.108E+01 0.204E+01   0.727E-03 0.220E-02 -.680E-03
   -.323E+02 -.106E+02 0.709E+02   0.374E+02 0.949E+01 -.730E+02   -.509E+01 0.108E+01 0.204E+01   0.727E-03 -.220E-02 -.680E-03
   0.240E+02 0.607E+02 0.111E+03   -.270E+02 -.665E+02 -.116E+03   0.298E+01 0.576E+01 0.434E+01   -.103E-02 0.169E-02 -.940E-03
   0.240E+02 -.607E+02 0.111E+03   -.270E+02 0.665E+02 -.116E+03   0.298E+01 -.576E+01 0.434E+01   -.103E-02 -.169E-02 -.940E-03
   -.378E+02 0.633E+02 -.185E+03   0.420E+02 -.693E+02 0.189E+03   -.431E+01 0.607E+01 -.374E+01   0.188E-02 0.160E-02 0.561E-03
   -.378E+02 -.633E+02 -.185E+03   0.420E+02 0.693E+02 0.189E+03   -.431E+01 -.607E+01 -.374E+01   0.188E-02 -.160E-02 0.561E-03
   0.839E+01 -.346E+02 -.163E+03   -.708E+01 0.407E+02 0.166E+03   -.120E+01 -.606E+01 -.267E+01   0.184E-02 0.543E-03 0.647E-03
   0.839E+01 0.346E+02 -.163E+03   -.708E+01 -.407E+02 0.166E+03   -.120E+01 0.606E+01 -.267E+01   0.184E-02 -.543E-03 0.647E-03
   0.605E+02 0.524E+02 -.127E+03   -.661E+02 -.577E+02 0.127E+03   0.562E+01 0.533E+01 0.153E+00   -.174E-02 0.100E-02 -.229E-03
   0.605E+02 -.524E+02 -.127E+03   -.661E+02 0.577E+02 0.127E+03   0.562E+01 -.533E+01 0.153E+00   -.174E-02 -.100E-02 -.229E-03
   -.464E+02 0.172E+02 -.204E+03   0.514E+02 -.187E+02 0.210E+03   -.509E+01 0.143E+01 -.645E+01   -.166E-02 0.598E-03 0.110E-02
   -.464E+02 -.172E+02 -.204E+03   0.514E+02 0.187E+02 0.210E+03   -.509E+01 -.143E+01 -.645E+01   -.166E-02 -.598E-03 0.110E-02
   -.219E+02 0.788E+02 0.784E+02   0.249E+02 -.863E+02 -.795E+02   -.294E+01 0.742E+01 0.931E+00   -.338E-03 0.132E-02 -.358E-03
   -.219E+02 -.788E+02 0.784E+02   0.249E+02 0.863E+02 -.795E+02   -.294E+01 -.742E+01 0.931E+00   -.338E-03 -.132E-02 -.358E-03
   0.278E+02 0.323E+01 0.125E+03   -.328E+02 -.348E+01 -.129E+03   0.520E+01 0.210E+00 0.407E+01   -.768E-03 0.167E-02 -.127E-02
   0.278E+02 -.323E+01 0.125E+03   -.328E+02 0.348E+01 -.129E+03   0.520E+01 -.210E+00 0.407E+01   -.768E-03 -.167E-02 -.127E-02
   -.111E+02 0.319E-12 -.411E+02   0.132E+02 -.339E-14 0.460E+02   -.198E+01 0.000E+00 -.483E+01   -.587E-03 -.330E-13 0.282E-02
   0.477E+02 -.814E-13 0.226E+02   -.516E+02 -.119E-14 -.300E+02   0.397E+01 0.000E+00 0.723E+01   0.118E-02 -.409E-13 0.262E-02
 -----------------------------------------------------------------------------------------------
   -.186E+00 -.122E-10 -.229E+03   0.114E-12 -.423E-12 -.244E-11   0.259E+00 0.000E+00 0.229E+03   -.723E-01 0.708E-11 -.126E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.40638      8.02780      1.54576         0.037181      0.000000     -0.073751
      4.30202      8.02780      5.41213         0.002931      0.000000     -0.018178
      5.47218     12.96948      4.27342        -0.009971     -0.046501     -0.094201
      5.47218      3.08612      4.27342        -0.009971      0.046501     -0.094201
      1.00541      0.00000      4.66349         0.111285      0.000000      0.225256
      2.09680      0.00000     -0.28026         0.040753      0.000000     -0.035175
      3.03529      5.62626      1.08080        -0.035972     -0.007419      0.057391
      3.03529     10.42934      1.08080        -0.035972      0.007419      0.057391
      9.53896     11.87222      2.79211        -0.026207     -0.013743      0.028119
      9.53896      4.18338      2.79211        -0.026207      0.013743      0.028119
      1.18308     11.86448      8.47948        -0.052191      0.003714      0.019424
      1.18308      4.19112      8.47948        -0.052191     -0.003714      0.019424
      7.66313      0.00000      9.21823         0.105747      0.000000     -0.038017
      3.19584      8.02780      8.94209        -0.035318      0.000000      0.023116
      5.27882     12.93102      7.98459         0.069569     -0.108772      0.007069
      5.27882      3.12458      7.98459         0.069569      0.108772      0.007069
      8.41568     13.43122      7.29275         0.088457      0.040304     -0.011743
      8.41568      2.62438      7.29275         0.088457     -0.040304     -0.011743
      3.49531     10.83998      7.55757         0.041636     -0.008822      0.034873
      3.49531      5.21562      7.55757         0.041636      0.008822      0.034873
      9.42372      5.59100      0.51955        -0.012589      0.235823      0.241378
      9.42372     10.46460      0.51955        -0.012589     -0.235823      0.241378
      4.50436      2.72102      1.16168        -0.163924     -0.101689     -0.055433
      4.50436     13.33458      1.16168        -0.163924      0.101689     -0.055433
      1.06502      8.02780      5.38040         0.033975      0.000000      0.006295
      8.18831      8.02780      9.85465         0.112561      0.000000      0.023610
      3.56788     14.33817      7.02417         0.091939      0.085680      0.055619
      3.56788      1.71743      7.02417         0.091939     -0.085680      0.055619
      6.81339      0.00000      4.71221        -0.115451      0.000000     -0.127134
     -0.13660      0.00000      1.95532        -0.116919      0.000000     -0.021849
      5.58249      6.13025      3.60503         0.009685     -0.077952     -0.031697
      5.58249      9.92535      3.60503         0.009685      0.077952     -0.031697
      3.37486     11.61512      8.84932         0.016869      0.066980      0.041531
      3.37486      4.44048      8.84932         0.016869     -0.066980      0.041531
      8.84996     12.13876      7.96730         0.037779     -0.044177     -0.032955
      8.84996      3.91684      7.96730         0.037779      0.044177     -0.032955
      6.97740     13.31329      6.94356        -0.120400      0.085062      0.055204
      6.97740      2.74231      6.94356        -0.120400     -0.085062      0.055204
      8.55073     14.49979      8.38206        -0.076174      0.091254      0.033360
      8.55073      1.55581      8.38206        -0.076174     -0.091254      0.033360
      3.95551      9.44955      7.87745        -0.007022     -0.025408     -0.041991
      3.95551      6.60605      7.87745        -0.007022      0.025408     -0.041991
      2.13113     10.84330      6.96659        -0.022755      0.003248     -0.004177
      2.13113      5.21230      6.96659        -0.022755     -0.003248     -0.004177
      9.27995     13.75458      6.18237        -0.094602      0.126146      0.026149
      9.27995      2.30102      6.18237        -0.094602     -0.126146      0.026149
      4.52378     11.44613      6.70012         0.013700      0.060117      0.029614
      4.52378      4.60947      6.70012         0.013700     -0.060117      0.029614
      1.32694      8.02780      8.33327         0.015420      0.000000      0.006502
      8.37908     10.89116      4.36142        -0.048102     -0.036481     -0.014655
      8.37908      5.16444      4.36142        -0.048102      0.036481     -0.014655
      1.44374     13.79298      9.09827         0.072171     -0.033386     -0.029720
      1.44374      2.26262      9.09827         0.072171      0.033386     -0.029720
      6.41854     11.29216      8.93284        -0.020413      0.069762     -0.046887
      6.41854      4.76344      8.93284        -0.020413     -0.069762     -0.046887
      1.58341     10.98717      3.92503         0.019720      0.039805      0.034562
      1.58341      5.06843      3.92503         0.019720     -0.039805      0.034562
      2.89333      8.02780      2.38221         0.018920      0.000000     -0.019836
      4.87862      3.92820      0.41740         0.017623      0.041900      0.012624
      4.87862     12.12740      0.41740         0.017623     -0.041900      0.012624
      0.08751      4.11190      0.76775        -0.017018     -0.060170     -0.012598
      0.08751     11.94370      0.76775        -0.017018      0.060170     -0.012598
      0.87019      6.14769     -0.34200        -0.061715      0.029463      0.024579
      0.87019      9.90791     -0.34200        -0.061715     -0.029463      0.024579
      8.06586      5.84474      0.02241         0.132734     -0.038439      0.023523
      8.06586     10.21086      0.02241         0.132734      0.038439      0.023523
      3.75945      1.76517      0.32943        -0.002985     -0.048897      0.104725
      3.75945     14.29043      0.32943        -0.002985      0.048897      0.104725
      5.71086      2.08284      1.78248         0.103152     -0.011015      0.117559
      5.71086     13.97276      1.78248         0.103152      0.011015      0.117559
      9.54300      6.15958      1.96970        -0.085873     -0.188672     -0.353490
      9.54300      9.89602      1.96970        -0.085873      0.188672     -0.353490
      3.60154      3.13377      2.35259         0.006986      0.069425      0.098702
      3.60154     12.92183      2.35259         0.006986     -0.069425      0.098702
      4.69201      8.02780     10.40866         0.002717      0.000000     -0.035336
      6.29050      0.00000     10.66871        -0.068491      0.000000      0.107448
     -0.48307      0.00000     10.77306        -0.118994      0.000000     -0.288855
      1.26676      2.51390      3.10724        -0.089812      0.117619      0.086193
      1.26676     13.54170      3.10724        -0.089812     -0.117619      0.086193
      5.52011     13.66340      9.87509        -0.005377     -0.073253      0.003496
      5.52011      2.39220      9.87509        -0.005377      0.073253      0.003496
      0.70486     10.59481     10.00789        -0.056421      0.002252     -0.005411
      0.70486      5.46079     10.00789        -0.056421     -0.002252     -0.005411
      7.96042      2.77400      2.81355        -0.149030      0.060491     -0.088972
      7.96042     13.28160      2.81355        -0.149030     -0.060491     -0.088972
      5.92162      0.00000      8.13795        -0.076737      0.000000     -0.119670
      1.21064      8.02780      7.30372        -0.024337      0.000000     -0.016418
      0.41971      8.02780      8.73341         0.019507      0.000000      0.026143
      7.43655     10.68787      4.08069         0.070500     -0.045907     -0.002586
      7.43655      5.36773      4.08069         0.070500      0.045907     -0.002586
      8.78494     10.00078      4.33799         0.021700      0.063999      0.049376
      8.78494      6.05482      4.33799         0.021700     -0.063999      0.049376
      2.19969     14.15075      8.54149        -0.079277     -0.031772     -0.020067
      2.19969      1.90485      8.54149        -0.079277      0.031772     -0.020067
      0.61345     14.27665      8.83281        -0.004148     -0.014114      0.043226
      0.61345      1.77895      8.83281        -0.004148      0.014114      0.043226
      7.32043     11.29980      8.52054         0.041347      0.064954      0.073694
      7.32043      4.75580      8.52054         0.041347     -0.064954      0.073694
      6.06775     10.39008      8.83109         0.000862     -0.029831     -0.040879
      6.06775      5.66552      8.83109         0.000862      0.029831     -0.040879
      1.43050     10.14586      4.41061         0.023742      0.026892     -0.038788
      1.43050      5.90974      4.41061         0.023742     -0.026892     -0.038788
      1.98815     11.60466      4.55768         0.012374     -0.063067      0.011866
      1.98815      4.45094      4.55768         0.012374      0.063067      0.011866
      2.16191      8.02780      3.03063         0.046294      0.000000     -0.097075
      3.74304      8.02780      2.86033         0.024686      0.000000      0.013748
      4.66526      8.02780     11.38505        -0.075373      0.000000     -0.079691
      5.65568      8.02780     10.16499         0.004383      0.000000     -0.005807
      5.18085      0.00000      8.76830        -0.153183      0.000000      0.040881
     -0.76812      0.00000     11.69712         0.101793      0.000000      0.138930
      6.34950      0.00000     11.63640         0.008115      0.000000     -0.090863
      0.48675      0.00000     10.73869         0.101546      0.000000      0.059028
      2.21835      2.70864      2.71505         0.014135      0.027568     -0.042692
      2.21835     13.34696      2.71505         0.014135     -0.027568     -0.042692
      0.89890      1.78311      2.55678        -0.021143     -0.060762     -0.159917
      0.89890     14.27249      2.55678        -0.021143      0.060762     -0.159917
      6.03752     12.97206     10.32870        -0.063436      0.095581      0.088745
      6.03752      3.08354     10.32870        -0.063436     -0.095581      0.088745
      5.72936     14.57038     10.28247         0.125017     -0.010864     -0.042615
      5.72936      1.48522     10.28247         0.125017      0.010864     -0.042615
     -0.00561      9.89929     10.00255        -0.015418     -0.033121     -0.000110
     -0.00561      6.15631     10.00255        -0.015418      0.033121     -0.000110
      1.29268     10.40933     10.76207        -0.058034      0.002731     -0.024134
      1.29268      5.64627     10.76207        -0.058034     -0.002731     -0.024134
      8.31917      1.86751      2.69777         0.087723     -0.079087     -0.081495
      8.31917     14.18809      2.69777         0.087723      0.079087     -0.081495
      7.14718      2.73012      2.18879         0.145478     -0.015409      0.119211
      7.14718     13.32548      2.18879         0.145478      0.015409      0.119211
      7.28943      0.00000      5.90144         0.097707      0.000000      0.066980
      5.44919      0.00000      7.27801         0.169508      0.000000     -0.159479
 -----------------------------------------------------------------------------------
    total drift:                                0.001542     -0.000000     -0.029142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.7656276415 eV

  energy  without entropy=     -670.7316691612  energy(sigma->0) =     -670.74864840
 
 d Force = 0.5357274E-01[ 0.344E-01, 0.728E-01]  d Energy = 0.5364227E-01-0.695E-04
 d Force =-0.1278197E+02[-0.127E+02,-0.129E+02]  d Ewald  =-0.1278216E+02 0.191E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.053642  1 .order   -0.053573   -0.072766   -0.034380
  (g-gl).g = 0.197E+00      g.g   = 0.198E+00  gl.gl    = 0.192E+00
 g(Force)  = 0.198E+00   g(Stress)= 0.000E+00 ortho     = 0.266E-02
 gamma     =   1.02640
 trial     =   0.36340
 opt step  =   0.68887  (harmonic =   0.68887) maximal distance =0.04459343
 next E    =  -670.780954   (d E  =  -0.06897)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1527827E-01  (-0.1554919E+01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6672420 magnetization 

  free energy =  -0.662560494530E+03  energy without entropy=  -0.662533803627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8322911E-01  (-0.9146660E-01)
 number of electron     559.9999973 magnetization 
 augmentation part       34.4899869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2522
  0.2522

  free energy =  -0.662643723644E+03  energy without entropy=  -0.662601801727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3929635E-01  (-0.8197356E-01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6781933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5376
  0.9152  0.1600

  free energy =  -0.662604427291E+03  energy without entropy=  -0.662582622397E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.9712217E-02  (-0.4966165E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6817785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5983
  0.1676  0.9989  0.6283

  free energy =  -0.662594715075E+03  energy without entropy=  -0.662573853793E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.9791749E-03  (-0.2218056E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6035337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  1.8294  0.9778  0.1776  0.1776

  free energy =  -0.662595694249E+03  energy without entropy=  -0.662555940485E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1134127E-02  (-0.1526860E-01)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6165414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8781
  2.2431  0.9025  0.9025  0.1711  0.1711

  free energy =  -0.662594560123E+03  energy without entropy=  -0.662555621932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.2663924E-02  (-0.1165567E-02)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6597677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8841
  2.3951  0.9372  0.9372  0.6900  0.1753  0.1697

  free energy =  -0.662591896198E+03  energy without entropy=  -0.662563715787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.6950821E-03  (-0.7162323E-04)
 number of electron     559.9999974 magnetization 
 augmentation part       34.6597677 magnetization 

  free energy =  -0.662591201116E+03  energy without entropy=  -0.662558155831E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1416       2 -39.0348       3 -38.3400       4 -38.3400       5 -39.3438
       6 -37.6262       7 -36.9324       8 -36.9324       9 -41.5637      10 -41.5637
      11 -44.8012      12 -44.8012      13 -44.5582      14 -45.1394      15 -44.5255
      16 -44.5255      17 -99.7906      18 -99.7906      19-100.1005      20-100.1005
      21 -95.7504      22 -95.7504      23 -95.8733      24 -95.8733      25 -97.0857
      26 -98.1411      27 -98.0465      28 -98.0465      29 -99.2887      30 -96.1727
      31 -95.8179      32 -95.8179      33 -79.6294      34 -79.6294      35 -79.5662
      36 -79.5662      37 -79.6117      38 -79.6117      39 -79.6437      40 -79.6437
      41 -80.0034      42 -80.0034      43 -79.6493      44 -79.6493      45 -78.8448
      46 -78.8448      47 -79.5718      48 -79.5718      49 -79.9620      50 -77.9535
      51 -77.9535      52 -80.1600      53 -80.1600      54 -80.3016      55 -80.3016
      56 -78.4316      57 -78.4316      58 -77.7398      59 -75.2956      60 -75.2956
      61 -75.5927      62 -75.5927      63 -75.3473      64 -75.3473      65 -75.3342
      66 -75.3342      67 -75.4235      68 -75.4235      69 -75.6538      70 -75.6538
      71 -75.5132      72 -75.5132      73 -75.7896      74 -75.7896      75 -81.5541
      76 -79.2680      77 -81.5224      78 -77.3385      79 -77.3385      80 -80.3284
      81 -80.3284      82 -81.1806      83 -81.1806      84 -77.3923      85 -77.3923
      86 -80.7268      87 -42.2589      88 -43.3919      89 -41.0643      90 -41.0643
      91 -41.8753      92 -41.8753      93 -43.2240      94 -43.2240      95 -43.5263
      96 -43.5263      97 -43.5084      98 -43.5084      99 -44.1928     100 -44.1928
     101 -42.0058     102 -42.0058     103 -42.3348     104 -42.3348     105 -41.6024
     106 -41.7711     107 -45.2487     108 -44.6813     109 -44.5419     110 -45.4966
     111 -43.8979     112 -45.2999     113 -39.6729     114 -39.6729     115 -41.1132
     116 -41.1132     117 -44.2576     118 -44.2576     119 -43.1842     120 -43.1842
     121 -44.2544     122 -44.2544     123 -45.0709     124 -45.0709     125 -41.1613
     126 -41.1613     127 -40.0424     128 -40.0424     129 -43.0094     130 -44.0884
 
 
 
 E-fermi :  -1.6607     XC(G=0):  -4.2162     alpha+bet : -3.1975

 Fermi energy:        -1.6607347165

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0466      2.00000
      2     -31.7751      2.00000
      3     -31.0692      2.00000
      4     -31.0691      2.00000
      5     -30.3477      2.00000
      6     -29.8586      2.00000
      7     -29.6712      2.00000
      8     -29.6696      2.00000
      9     -28.6297      2.00000
     10     -28.6227      2.00000
     11     -28.1649      2.00000
     12     -28.1592      2.00000
     13     -26.1976      2.00000
     14     -26.0596      2.00000
     15     -25.7511      2.00000
     16     -25.7465      2.00000
     17     -25.4968      2.00000
     18     -25.0498      2.00000
     19     -25.0382      2.00000
     20     -24.8498      2.00000
     21     -24.8220      2.00000
     22     -24.7823      2.00000
     23     -24.7763      2.00000
     24     -24.6100      2.00000
     25     -24.5768      2.00000
     26     -24.4859      2.00000
     27     -24.4315      2.00000
     28     -24.3237      2.00000
     29     -24.2111      2.00000
     30     -24.2101      2.00000
     31     -24.1766      2.00000
     32     -24.1740      2.00000
     33     -24.1396      2.00000
     34     -24.1390      2.00000
     35     -24.0761      2.00000
     36     -24.0745      2.00000
     37     -23.9105      2.00000
     38     -23.8857      2.00000
     39     -23.8203      2.00000
     40     -23.8053      2.00000
     41     -23.2165      2.00000
     42     -23.1210      2.00000
     43     -23.1193      2.00000
     44     -22.6000      2.00000
     45     -22.5995      2.00000
     46     -22.4416      2.00000
     47     -22.0142      2.00000
     48     -22.0094      2.00000
     49     -21.8393      2.00000
     50     -21.8379      2.00000
     51     -20.1653      2.00000
     52     -20.1624      2.00000
     53     -20.1278      2.00000
     54     -20.1252      2.00000
     55     -20.0837      2.00000
     56     -20.0835      2.00000
     57     -20.0542      2.00000
     58     -20.0516      2.00000
     59     -19.9104      2.00000
     60     -19.9091      2.00000
     61     -19.5948      2.00000
     62     -19.5864      2.00000
     63     -19.4364      2.00000
     64     -17.7466      2.00000
     65     -17.6097      2.00000
     66     -17.5659      2.00000
     67     -16.6449      2.00000
     68     -15.9864      2.00000
     69     -15.7164      2.00000
     70     -15.6239      2.00000
     71     -15.5845      2.00000
     72     -15.4829      2.00000
     73     -15.3463      2.00000
     74     -15.3135      2.00000
     75     -15.0498      2.00000
     76     -15.0384      2.00000
     77     -14.6539      2.00000
     78     -14.6391      2.00000
     79     -14.5671      2.00000
     80     -14.5632      2.00000
     81     -14.5281      2.00000
     82     -14.5219      2.00000
     83     -14.2841      2.00000
     84     -14.2637      2.00000
     85     -14.1151      2.00000
     86     -14.0922      2.00000
     87     -13.9760      2.00000
     88     -13.9185      2.00000
     89     -13.8508      2.00000
     90     -13.8295      2.00000
     91     -13.8249      2.00000
     92     -13.6198      2.00000
     93     -13.5947      2.00000
     94     -13.5068      2.00000
     95     -13.4080      2.00000
     96     -13.3541      2.00000
     97     -13.3038      2.00000
     98     -13.2746      2.00000
     99     -13.2661      2.00000
    100     -13.2038      2.00000
    101     -13.1998      2.00000
    102     -13.1833      2.00000
    103     -13.1175      2.00000
    104     -13.1148      2.00000
    105     -12.9548      2.00000
    106     -12.9284      2.00000
    107     -12.6972      2.00000
    108     -12.6469      2.00000
    109     -12.6444      2.00000
    110     -12.2716      2.00000
    111     -12.0899      2.00000
    112     -11.9700      2.00000
    113     -11.8058      2.00000
    114     -11.6480      2.00000
    115     -11.6449      2.00000
    116     -11.6113      2.00000
    117     -11.5640      2.00000
    118     -11.5186      2.00000
    119     -11.3293      2.00000
    120     -11.3082      2.00000
    121     -11.1551      2.00000
    122     -11.1273      2.00000
    123     -11.0758      2.00000
    124     -10.9835      2.00000
    125     -10.8152      2.00000
    126     -10.7670      2.00000
    127     -10.7101      2.00000
    128     -10.6388      2.00000
    129     -10.6184      2.00000
    130     -10.5741      2.00000
    131     -10.5687      2.00000
    132     -10.4439      2.00000
    133     -10.3232      2.00000
    134     -10.1791      2.00000
    135     -10.1790      2.00000
    136     -10.1680      2.00000
    137     -10.0534      2.00000
    138      -9.9952      2.00000
    139      -9.9056      2.00000
    140      -9.6551      2.00000
    141      -9.6316      2.00000
    142      -9.6241      2.00000
    143      -9.6227      2.00000
    144      -9.5581      2.00000
    145      -9.5488      2.00000
    146      -9.5278      2.00000
    147      -9.4036      2.00000
    148      -9.2723      2.00000
    149      -9.1543      2.00000
    150      -9.1045      2.00000
    151      -9.1023      2.00000
    152      -8.8002      2.00000
    153      -8.7332      2.00000
    154      -8.6591      2.00000
    155      -8.6110      2.00000
    156      -8.5142      2.00000
    157      -8.4127      2.00000
    158      -8.3878      2.00000
    159      -8.3213      2.00000
    160      -8.2718      2.00000
    161      -8.2290      2.00000
    162      -8.1916      2.00000
    163      -8.0819      2.00000
    164      -8.0690      2.00000
    165      -7.9867      2.00000
    166      -7.9620      2.00000
    167      -7.9435      2.00000
    168      -7.9300      2.00000
    169      -7.9097      2.00000
    170      -7.8843      2.00000
    171      -7.8703      2.00000
    172      -7.8303      2.00000
    173      -7.7992      2.00000
    174      -7.7358      2.00000
    175      -7.7000      2.00000
    176      -7.6406      2.00000
    177      -7.6385      2.00000
    178      -7.5468      2.00000
    179      -7.5368      2.00000
    180      -7.4708      2.00000
    181      -7.3876      2.00000
    182      -7.3580      2.00000
    183      -7.3209      2.00000
    184      -7.2774      2.00000
    185      -7.2487      2.00000
    186      -7.2340      2.00000
    187      -7.1902      2.00000
    188      -7.1382      2.00000
    189      -7.1294      2.00000
    190      -7.1134      2.00000
    191      -7.0337      2.00000
    192      -7.0089      2.00000
    193      -6.9662      2.00000
    194      -6.9459      2.00000
    195      -6.8963      2.00000
    196      -6.8246      2.00000
    197      -6.8100      2.00000
    198      -6.7991      2.00000
    199      -6.6903      2.00000
    200      -6.6667      2.00000
    201      -6.6519      2.00000
    202      -6.5533      2.00000
    203      -6.5470      2.00000
    204      -6.4563      2.00000
    205      -6.4224      2.00000
    206      -6.3854      2.00000
    207      -6.3605      2.00000
    208      -6.3450      2.00000
    209      -6.2746      2.00000
    210      -6.2717      2.00000
    211      -6.2219      2.00000
    212      -6.1880      2.00000
    213      -6.1775      2.00000
    214      -6.1239      2.00000
    215      -6.0913      2.00000
    216      -6.0851      2.00000
    217      -5.9668      2.00000
    218      -5.8900      2.00000
    219      -5.8668      2.00000
    220      -5.7987      2.00000
    221      -5.7621      2.00000
    222      -5.7364      2.00000
    223      -5.6850      2.00000
    224      -5.6218      2.00000
    225      -5.6044      2.00000
    226      -5.5213      2.00000
    227      -5.4748      2.00000
    228      -5.4463      2.00000
    229      -5.1785      2.00000
    230      -5.1524      2.00000
    231      -5.0667      2.00000
    232      -4.9930      2.00000
    233      -4.9857      2.00000
    234      -4.9748      2.00000
    235      -4.7342      2.00000
    236      -4.7164      2.00000
    237      -4.6077      2.00000
    238      -4.5918      2.00000
    239      -4.5691      2.00000
    240      -4.5279      2.00000
    241      -4.4917      2.00000
    242      -4.2310      2.00000
    243      -4.2049      2.00000
    244      -4.1865      2.00000
    245      -4.1508      2.00000
    246      -4.0707      2.00000
    247      -3.9775      2.00000
    248      -3.9703      2.00000
    249      -3.9477      2.00000
    250      -3.9200      2.00000
    251      -3.9061      2.00000
    252      -3.8976      2.00000
    253      -3.8382      2.00000
    254      -3.7984      2.00000
    255      -3.7920      2.00000
    256      -3.7719      2.00000
    257      -3.6877      2.00000
    258      -3.6558      2.00000
    259      -3.6489      2.00000
    260      -3.6434      2.00000
    261      -3.6312      2.00000
    262      -3.6170      2.00000
    263      -3.5710      2.00000
    264      -3.5336      2.00000
    265      -3.5002      2.00000
    266      -3.4835      2.00000
    267      -3.3780      2.00000
    268      -3.2819      2.00000
    269      -2.1717      2.00000
    270      -2.1323      2.00000
    271      -2.1075      2.00000
    272      -2.0751      2.00000
    273      -1.9949      2.00000
    274      -1.9745      2.00000
    275      -1.8286      2.00000
    276      -1.8068      1.99996
    277      -1.8051      1.99996
    278      -1.7432      1.98039
    279      -1.7378      1.97081
    280      -1.6980      1.70818
    281      -1.6454      0.66461
    282      -0.9996      0.00000
    283      -0.2321      0.00000
    284       0.1531      0.00000
    285       0.2373      0.00000
    286       0.5376      0.00000
    287       0.6682      0.00000
    288       0.6719      0.00000
    289       0.7226      0.00000
    290       1.0565      0.00000
    291       1.1953      0.00000
    292       1.4162      0.00000
    293       1.5462      0.00000
    294       1.5795      0.00000
    295       1.6676      0.00000
    296       1.8767      0.00000
    297       1.9410      0.00000
    298       2.0171      0.00000
    299       2.0553      0.00000
    300       2.1338      0.00000
    301       2.2328      0.00000
    302       2.2838      0.00000
    303       2.3168      0.00000
    304       2.3576      0.00000
    305       2.4218      0.00000
    306       2.5248      0.00000
    307       2.5289      0.00000
    308       2.6036      0.00000
    309       2.6236      0.00000
    310       2.6856      0.00000
    311       2.7448      0.00000
    312       2.7545      0.00000
    313       2.8242      0.00000
    314       2.8499      0.00000
    315       2.9363      0.00000
    316       2.9995      0.00000
    317       3.0094      0.00000
    318       3.0558      0.00000
    319       3.0950      0.00000
    320       3.0959      0.00000
    321       3.1464      0.00000
    322       3.2027      0.00000
    323       3.2138      0.00000
    324       3.2672      0.00000
    325       3.2942      0.00000
    326       3.3286      0.00000
    327       3.3812      0.00000
    328       3.4733      0.00000
    329       3.4850      0.00000
    330       3.5037      0.00000
    331       3.5533      0.00000
    332       3.5728      0.00000
    333       3.6016      0.00000
    334       3.6261      0.00000
    335       3.6825      0.00000
    336       3.7059      0.00000
    337       3.7195      0.00000
    338       3.7726      0.00000
    339       3.8016      0.00000
    340       3.8479      0.00000
    341       3.8607      0.00000
    342       3.8931      0.00000
    343       3.9070      0.00000
    344       3.9736      0.00000
    345       3.9923      0.00000
    346       4.0285      0.00000
    347       4.0764      0.00000
    348       4.0930      0.00000
    349       4.1314      0.00000
    350       4.1753      0.00000
    351       4.2008      0.00000
    352       4.2272      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0466      2.00000
      2     -31.7751      2.00000
      3     -31.0692      2.00000
      4     -31.0691      2.00000
      5     -30.3477      2.00000
      6     -29.8586      2.00000
      7     -29.6712      2.00000
      8     -29.6696      2.00000
      9     -28.6296      2.00000
     10     -28.6226      2.00000
     11     -28.1651      2.00000
     12     -28.1594      2.00000
     13     -26.1976      2.00000
     14     -26.0596      2.00000
     15     -25.7511      2.00000
     16     -25.7465      2.00000
     17     -25.4968      2.00000
     18     -25.0500      2.00000
     19     -25.0385      2.00000
     20     -24.8476      2.00000
     21     -24.8187      2.00000
     22     -24.7857      2.00000
     23     -24.7806      2.00000
     24     -24.6083      2.00000
     25     -24.5753      2.00000
     26     -24.4853      2.00000
     27     -24.4308      2.00000
     28     -24.3237      2.00000
     29     -24.2109      2.00000
     30     -24.2099      2.00000
     31     -24.1778      2.00000
     32     -24.1753      2.00000
     33     -24.1396      2.00000
     34     -24.1389      2.00000
     35     -24.0753      2.00000
     36     -24.0739      2.00000
     37     -23.9107      2.00000
     38     -23.8861      2.00000
     39     -23.8205      2.00000
     40     -23.8054      2.00000
     41     -23.2165      2.00000
     42     -23.1210      2.00000
     43     -23.1193      2.00000
     44     -22.6000      2.00000
     45     -22.5995      2.00000
     46     -22.4416      2.00000
     47     -22.0324      2.00000
     48     -22.0275      2.00000
     49     -21.8186      2.00000
     50     -21.8174      2.00000
     51     -20.1650      2.00000
     52     -20.1621      2.00000
     53     -20.1272      2.00000
     54     -20.1246      2.00000
     55     -20.0826      2.00000
     56     -20.0822      2.00000
     57     -20.0550      2.00000
     58     -20.0523      2.00000
     59     -19.9154      2.00000
     60     -19.9138      2.00000
     61     -19.5948      2.00000
     62     -19.5865      2.00000
     63     -19.4364      2.00000
     64     -17.7472      2.00000
     65     -17.6102      2.00000
     66     -17.5658      2.00000
     67     -16.6447      2.00000
     68     -15.9862      2.00000
     69     -15.7171      2.00000
     70     -15.6238      2.00000
     71     -15.5844      2.00000
     72     -15.4830      2.00000
     73     -15.3468      2.00000
     74     -15.3135      2.00000
     75     -15.0497      2.00000
     76     -15.0371      2.00000
     77     -14.6505      2.00000
     78     -14.6372      2.00000
     79     -14.5661      2.00000
     80     -14.5622      2.00000
     81     -14.5283      2.00000
     82     -14.5221      2.00000
     83     -14.2763      2.00000
     84     -14.2664      2.00000
     85     -14.1185      2.00000
     86     -14.0735      2.00000
     87     -13.9916      2.00000
     88     -13.9183      2.00000
     89     -13.8508      2.00000
     90     -13.8327      2.00000
     91     -13.8297      2.00000
     92     -13.6229      2.00000
     93     -13.5921      2.00000
     94     -13.5063      2.00000
     95     -13.4088      2.00000
     96     -13.3545      2.00000
     97     -13.3030      2.00000
     98     -13.2740      2.00000
     99     -13.2660      2.00000
    100     -13.2046      2.00000
    101     -13.1994      2.00000
    102     -13.1831      2.00000
    103     -13.1174      2.00000
    104     -13.1150      2.00000
    105     -12.9311      2.00000
    106     -12.9051      2.00000
    107     -12.7358      2.00000
    108     -12.6785      2.00000
    109     -12.6230      2.00000
    110     -12.2752      2.00000
    111     -12.0740      2.00000
    112     -12.0041      2.00000
    113     -11.8080      2.00000
    114     -11.6969      2.00000
    115     -11.6834      2.00000
    116     -11.6280      2.00000
    117     -11.5185      2.00000
    118     -11.4819      2.00000
    119     -11.3087      2.00000
    120     -11.2814      2.00000
    121     -11.1577      2.00000
    122     -11.1171      2.00000
    123     -11.0705      2.00000
    124     -10.9854      2.00000
    125     -10.8318      2.00000
    126     -10.7891      2.00000
    127     -10.7153      2.00000
    128     -10.5984      2.00000
    129     -10.5737      2.00000
    130     -10.4782      2.00000
    131     -10.4769      2.00000
    132     -10.4143      2.00000
    133     -10.3313      2.00000
    134     -10.1786      2.00000
    135     -10.1721      2.00000
    136     -10.1660      2.00000
    137     -10.0480      2.00000
    138     -10.0069      2.00000
    139      -9.9919      2.00000
    140      -9.9070      2.00000
    141      -9.8981      2.00000
    142      -9.6599      2.00000
    143      -9.6556      2.00000
    144      -9.6305      2.00000
    145      -9.6154      2.00000
    146      -9.4966      2.00000
    147      -9.3937      2.00000
    148      -9.0470      2.00000
    149      -9.0316      2.00000
    150      -8.9371      2.00000
    151      -8.9015      2.00000
    152      -8.8445      2.00000
    153      -8.8087      2.00000
    154      -8.6047      2.00000
    155      -8.5135      2.00000
    156      -8.4826      2.00000
    157      -8.4230      2.00000
    158      -8.4121      2.00000
    159      -8.3533      2.00000
    160      -8.2683      2.00000
    161      -8.2455      2.00000
    162      -8.2344      2.00000
    163      -8.1511      2.00000
    164      -8.1253      2.00000
    165      -8.0959      2.00000
    166      -8.0306      2.00000
    167      -7.9627      2.00000
    168      -7.9542      2.00000
    169      -7.9165      2.00000
    170      -7.8749      2.00000
    171      -7.8540      2.00000
    172      -7.7503      2.00000
    173      -7.7393      2.00000
    174      -7.6813      2.00000
    175      -7.6613      2.00000
    176      -7.6453      2.00000
    177      -7.6414      2.00000
    178      -7.5323      2.00000
    179      -7.4656      2.00000
    180      -7.4407      2.00000
    181      -7.4377      2.00000
    182      -7.4084      2.00000
    183      -7.3211      2.00000
    184      -7.2763      2.00000
    185      -7.2508      2.00000
    186      -7.2375      2.00000
    187      -7.2073      2.00000
    188      -7.1423      2.00000
    189      -7.1360      2.00000
    190      -7.1184      2.00000
    191      -7.0319      2.00000
    192      -7.0066      2.00000
    193      -6.9859      2.00000
    194      -6.9775      2.00000
    195      -6.8960      2.00000
    196      -6.8162      2.00000
    197      -6.8016      2.00000
    198      -6.7984      2.00000
    199      -6.6895      2.00000
    200      -6.6631      2.00000
    201      -6.6529      2.00000
    202      -6.5509      2.00000
    203      -6.5359      2.00000
    204      -6.4568      2.00000
    205      -6.4130      2.00000
    206      -6.4122      2.00000
    207      -6.3620      2.00000
    208      -6.3380      2.00000
    209      -6.2982      2.00000
    210      -6.2768      2.00000
    211      -6.1994      2.00000
    212      -6.1803      2.00000
    213      -6.1633      2.00000
    214      -6.1328      2.00000
    215      -6.0921      2.00000
    216      -6.0846      2.00000
    217      -5.9416      2.00000
    218      -5.8726      2.00000
    219      -5.8702      2.00000
    220      -5.8148      2.00000
    221      -5.7916      2.00000
    222      -5.7454      2.00000
    223      -5.6879      2.00000
    224      -5.6227      2.00000
    225      -5.6023      2.00000
    226      -5.5233      2.00000
    227      -5.4377      2.00000
    228      -5.4203      2.00000
    229      -5.1839      2.00000
    230      -5.1526      2.00000
    231      -5.0673      2.00000
    232      -4.9869      2.00000
    233      -4.9736      2.00000
    234      -4.9620      2.00000
    235      -4.7517      2.00000
    236      -4.7183      2.00000
    237      -4.6715      2.00000
    238      -4.6537      2.00000
    239      -4.5888      2.00000
    240      -4.5196      2.00000
    241      -4.4750      2.00000
    242      -4.2254      2.00000
    243      -4.2150      2.00000
    244      -4.1465      2.00000
    245      -4.1039      2.00000
    246      -4.0594      2.00000
    247      -3.9877      2.00000
    248      -3.9842      2.00000
    249      -3.9635      2.00000
    250      -3.9241      2.00000
    251      -3.9227      2.00000
    252      -3.8671      2.00000
    253      -3.8467      2.00000
    254      -3.7922      2.00000
    255      -3.7897      2.00000
    256      -3.7816      2.00000
    257      -3.7131      2.00000
    258      -3.6838      2.00000
    259      -3.6643      2.00000
    260      -3.6523      2.00000
    261      -3.6365      2.00000
    262      -3.6342      2.00000
    263      -3.5674      2.00000
    264      -3.5275      2.00000
    265      -3.4906      2.00000
    266      -3.4815      2.00000
    267      -3.3834      2.00000
    268      -3.2840      2.00000
    269      -2.1681      2.00000
    270      -2.1286      2.00000
    271      -2.0974      2.00000
    272      -2.0812      2.00000
    273      -1.9775      2.00000
    274      -1.9573      2.00000
    275      -1.8288      2.00000
    276      -1.8186      1.99999
    277      -1.8071      1.99997
    278      -1.7501      1.98849
    279      -1.7366      1.96805
    280      -1.6989      1.71961
    281      -1.4237      0.00000
    282      -0.8701      0.00000
    283      -0.3467      0.00000
    284      -0.1025      0.00000
    285      -0.0884      0.00000
    286       0.4159      0.00000
    287       0.6688      0.00000
    288       0.7765      0.00000
    289       1.0859      0.00000
    290       1.1274      0.00000
    291       1.2928      0.00000
    292       1.5073      0.00000
    293       1.5386      0.00000
    294       1.6144      0.00000
    295       1.7104      0.00000
    296       1.7431      0.00000
    297       1.9425      0.00000
    298       2.0027      0.00000
    299       2.0987      0.00000
    300       2.1495      0.00000
    301       2.2556      0.00000
    302       2.2934      0.00000
    303       2.3757      0.00000
    304       2.4120      0.00000
    305       2.5121      0.00000
    306       2.5232      0.00000
    307       2.5673      0.00000
    308       2.6390      0.00000
    309       2.6761      0.00000
    310       2.7556      0.00000
    311       2.8013      0.00000
    312       2.8229      0.00000
    313       2.8269      0.00000
    314       2.9129      0.00000
    315       2.9409      0.00000
    316       2.9986      0.00000
    317       3.0147      0.00000
    318       3.0558      0.00000
    319       3.0745      0.00000
    320       3.1064      0.00000
    321       3.1629      0.00000
    322       3.1629      0.00000
    323       3.2306      0.00000
    324       3.2725      0.00000
    325       3.3051      0.00000
    326       3.3331      0.00000
    327       3.3864      0.00000
    328       3.4133      0.00000
    329       3.4551      0.00000
    330       3.4797      0.00000
    331       3.5294      0.00000
    332       3.5540      0.00000
    333       3.5654      0.00000
    334       3.5891      0.00000
    335       3.6060      0.00000
    336       3.6535      0.00000
    337       3.6756      0.00000
    338       3.6991      0.00000
    339       3.7470      0.00000
    340       3.8250      0.00000
    341       3.8433      0.00000
    342       3.8531      0.00000
    343       3.8656      0.00000
    344       3.8961      0.00000
    345       3.9053      0.00000
    346       3.9430      0.00000
    347       3.9936      0.00000
    348       4.0178      0.00000
    349       4.0396      0.00000
    350       4.0750      0.00000
    351       4.1175      0.00000
    352       4.1658      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.657  -0.251   0.000  -0.003   0.004   0.000  -0.003   0.004
 -0.251  -1.894   0.000  -0.003   0.006   0.000  -0.003   0.006
  0.000   0.000 -17.212  -0.000   0.000 -16.949  -0.000   0.000
 -0.003  -0.003  -0.000 -17.226  -0.004  -0.000 -16.963  -0.004
  0.004   0.006   0.000  -0.004 -17.226   0.000  -0.004 -16.963
  0.000   0.000 -16.949  -0.000   0.000 -16.683  -0.000   0.000
 -0.003  -0.003  -0.000 -16.963  -0.004  -0.000 -16.696  -0.004
  0.004   0.006   0.000  -0.004 -16.963   0.000  -0.004 -16.696
  0.000   0.000   0.005   0.000   0.000   0.005   0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.004  -0.002
 -0.006  -0.001  -0.000   0.001   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.050   0.084   0.000   0.051  -0.085   0.000   0.000   0.002   0.002   0.004
 -0.006   0.210   0.000   0.082  -0.234   0.000  -0.054   0.183   0.000   0.000  -0.009  -0.011  -0.011
  0.000   0.000   3.822   0.000   0.000  -1.728   0.000   0.000  -0.074   0.058   0.000   0.000   0.000
 -0.050   0.082   0.000   2.822  -0.370   0.000  -0.885   0.319   0.000   0.000   0.016  -0.021  -0.043
  0.084  -0.234   0.000  -0.370   2.849   0.000   0.319  -0.911   0.000   0.000   0.038  -0.021  -0.013
  0.000   0.000  -1.728   0.000   0.000   1.649   0.000   0.000   0.059  -0.046   0.000   0.000   0.000
  0.051  -0.054   0.000  -0.885   0.319   0.000   0.956  -0.269   0.000   0.000  -0.008   0.013   0.037
 -0.085   0.183   0.000   0.319  -0.911   0.000  -0.269   0.982   0.000   0.000  -0.029   0.022   0.003
  0.000   0.000  -0.074   0.000   0.000   0.059   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.058   0.000   0.000  -0.046   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.016   0.038   0.000  -0.008  -0.029   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.011   0.000  -0.021  -0.021   0.000   0.013   0.022   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.043  -0.013   0.000   0.037   0.003   0.000   0.000  -0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196514
  Edisp (eV):   -8.18997

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88823.26252 87849.45300-99378.76529     0.00000    -0.00000   316.48756
  Hartree 97991.09122 97695.48991-86005.74781     0.00000    -0.00000   206.28942
  E(xc)   -2500.96163 -2504.76627 -2506.19024     0.00000     0.00000     0.61776
  Local  ************************177657.94113     0.00000    -0.00000  -484.97708
  n-local  -661.87675  -681.73637  -683.93740    -0.00000    -0.00000    -2.87743
  augment   150.37792   159.83047   161.87751    -0.00000    -0.00000    -1.69331
  Kinetic 10097.47141 10294.26121 10286.58312    -0.00000     0.00000   -34.00605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.39366    -8.44797    -6.77671     0.00000    -0.00000     0.14792
  -------------------------------------------------------------------------------------
  Total     -11.99289     3.77022    -6.36776     0.00000     0.00000    -0.01121
  in kB      -5.21502     1.63945    -2.76897     0.00000     0.00000    -0.00488
  external pressure =       -2.11 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.209E+03 0.453E-12 0.761E+03   -.207E+03 -.416E-12 -.762E+03   -.216E+01 0.000E+00 0.119E+01   0.690E-01 -.520E-12 -.367E-01
   -.135E+03 0.272E-11 -.363E+02   0.137E+03 -.132E-11 0.335E+02   -.143E+01 0.000E+00 0.259E+01   -.532E-02 0.417E-12 0.781E-01
   0.225E+02 -.353E+02 0.121E+03   -.230E+02 0.346E+02 -.126E+03   0.440E+00 0.722E+00 0.408E+01   0.279E-01 -.828E-01 0.154E+00
   0.225E+02 0.353E+02 0.121E+03   -.230E+02 -.346E+02 -.126E+03   0.440E+00 -.722E+00 0.408E+01   0.279E-01 0.828E-01 0.154E+00
   -.115E+03 -.331E-11 0.788E+02   0.114E+03 0.790E-13 -.814E+02   0.936E+00 0.000E+00 0.264E+01   -.237E-01 -.211E-12 0.120E+00
   0.148E+03 -.170E-12 0.120E+04   -.144E+03 0.114E-12 -.120E+04   -.349E+01 0.000E+00 -.276E+01   -.153E+00 -.148E-12 -.119E+00
   -.139E+03 -.111E+03 0.984E+03   0.138E+03 0.109E+03 -.985E+03   0.406E+00 0.106E+01 0.480E+00   -.129E+00 0.151E+00 0.114E-01
   -.139E+03 0.111E+03 0.984E+03   0.138E+03 -.109E+03 -.985E+03   0.406E+00 -.106E+01 0.480E+00   -.129E+00 -.151E+00 0.114E-01
   0.123E+02 -.202E+02 0.948E+02   -.124E+02 0.199E+02 -.968E+02   0.571E-01 0.312E+00 0.187E+01   -.125E-02 -.231E-01 0.372E-03
   0.123E+02 0.202E+02 0.948E+02   -.124E+02 -.199E+02 -.968E+02   0.571E-01 -.312E+00 0.187E+01   -.125E-02 0.231E-01 0.372E-03
   0.125E+02 0.998E+01 -.189E+03   -.130E+02 -.952E+01 0.189E+03   0.482E+00 -.442E+00 -.352E-01   -.128E-02 -.129E-01 0.163E-01
   0.125E+02 -.998E+01 -.189E+03   -.130E+02 0.952E+01 0.189E+03   0.482E+00 0.442E+00 -.352E-01   -.128E-02 0.129E-01 0.163E-01
   -.106E+02 -.299E-12 -.223E+03   0.104E+02 -.612E-12 0.222E+03   0.503E+00 0.000E+00 0.104E+00   -.724E-03 -.109E-12 0.147E-01
   0.993E+01 -.465E-12 -.255E+03   -.954E+01 -.231E-12 0.251E+03   -.365E+00 0.000E+00 0.345E+01   -.239E-02 0.185E-12 0.190E-01
   0.160E+02 -.161E+02 -.151E+03   -.156E+02 0.161E+02 0.151E+03   -.528E+00 -.228E+00 0.316E+00   0.349E-02 -.939E-02 0.183E-01
   0.160E+02 0.161E+02 -.151E+03   -.156E+02 -.161E+02 0.151E+03   -.528E+00 0.228E+00 0.316E+00   0.349E-02 0.939E-02 0.183E-01
   -.143E+02 0.374E+02 -.301E+03   0.174E+02 -.363E+02 0.295E+03   -.254E+01 -.996E+00 0.566E+01   -.383E-02 -.249E-01 0.688E-01
   -.143E+02 -.374E+02 -.301E+03   0.174E+02 0.363E+02 0.295E+03   -.254E+01 0.996E+00 0.566E+01   -.383E-02 0.249E-01 0.688E-01
   0.273E+00 0.312E+02 -.372E+03   -.429E+00 -.284E+02 0.371E+03   0.628E-01 -.272E+01 0.768E+00   -.372E-03 -.448E-01 0.645E-01
   0.273E+00 -.312E+02 -.372E+03   -.429E+00 0.284E+02 0.371E+03   0.628E-01 0.272E+01 0.768E+00   -.372E-03 0.448E-01 0.645E-01
   0.472E+02 0.249E+02 0.731E+03   -.478E+02 -.233E+02 -.735E+03   0.676E+00 -.156E+01 0.434E+01   -.114E-01 0.588E-01 -.462E-01
   0.472E+02 -.249E+02 0.731E+03   -.478E+02 0.233E+02 -.735E+03   0.676E+00 0.156E+01 0.434E+01   -.114E-01 -.588E-01 -.462E-01
   -.412E+02 0.581E+02 0.643E+03   0.421E+02 -.572E+02 -.648E+03   -.108E+01 -.108E+01 0.466E+01   -.184E-01 0.520E-01 0.115E+00
   -.412E+02 -.581E+02 0.643E+03   0.421E+02 0.572E+02 -.648E+03   -.108E+01 0.108E+01 0.466E+01   -.184E-01 -.520E-01 0.115E+00
   0.139E+03 -.713E-12 -.618E+02   -.140E+03 -.814E-12 0.611E+02   0.622E+00 0.000E+00 0.710E+00   -.179E-02 0.782E-12 0.540E-01
   0.588E+02 0.109E-11 -.795E+03   -.593E+02 -.963E-12 0.795E+03   0.654E+00 0.000E+00 -.199E+00   0.249E-01 0.207E-11 0.242E-01
   0.559E+02 -.104E+03 -.269E+03   -.565E+02 0.104E+03 0.268E+03   0.727E+00 -.654E+00 0.138E+01   -.122E-01 -.172E-01 0.731E-01
   0.559E+02 0.104E+03 -.269E+03   -.565E+02 -.104E+03 0.268E+03   0.727E+00 0.654E+00 0.138E+01   -.122E-01 0.172E-01 0.731E-01
   0.720E+02 -.340E-11 0.193E+03   -.737E+02 -.264E-11 -.198E+03   0.145E+01 0.000E+00 0.511E+01   0.668E-02 -.750E-12 0.114E+00
   0.733E+02 0.221E-11 0.692E+03   -.740E+02 0.177E-12 -.693E+03   0.657E+00 0.000E+00 0.109E+01   -.192E-01 -.387E-13 0.115E-01
   -.346E+02 -.653E+02 0.269E+03   0.341E+02 0.653E+02 -.270E+03   0.447E+00 -.126E+00 0.656E+00   0.278E-01 0.535E-01 0.541E-01
   -.346E+02 0.653E+02 0.269E+03   0.341E+02 -.653E+02 -.270E+03   0.447E+00 0.126E+00 0.656E+00   0.278E-01 -.535E-01 0.541E-01
   0.162E+02 -.101E+03 -.871E+03   -.163E+02 0.121E+03 0.910E+03   0.198E+00 -.204E+02 -.391E+02   -.258E-02 -.575E-01 0.497E-01
   0.162E+02 0.101E+03 -.871E+03   -.163E+02 -.121E+03 0.910E+03   0.198E+00 0.204E+02 -.391E+02   -.258E-02 0.575E-01 0.497E-01
   -.650E+02 0.296E+03 -.530E+03   0.704E+02 -.331E+03 0.545E+03   -.542E+01 0.346E+02 -.150E+02   -.121E-01 -.726E-02 0.460E-01
   -.650E+02 -.296E+03 -.530E+03   0.704E+02 0.331E+03 0.545E+03   -.542E+01 -.346E+02 -.150E+02   -.121E-01 0.726E-02 0.460E-01
   0.211E+03 0.405E+02 -.166E+03   -.249E+03 -.426E+02 0.148E+03   0.378E+02 0.215E+01 0.178E+02   0.500E-02 -.130E-01 0.715E-01
   0.211E+03 -.405E+02 -.166E+03   -.249E+03 0.426E+02 0.148E+03   0.378E+02 -.215E+01 0.178E+02   0.500E-02 0.130E-01 0.715E-01
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   -.527E+02 0.135E+03 -.662E+03   0.587E+02 -.156E+03 0.687E+03   -.614E+01 0.216E+02 -.250E+02   -.911E-03 0.324E-01 0.483E-01
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 -----------------------------------------------------------------------------------------------
   -.297E+00 -.112E-10 -.231E+03   -.203E-11 0.369E-12 -.250E-11   0.808E+00 0.000E+00 0.227E+03   -.515E+00 -.659E-11 0.362E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.40922      8.02780      1.53633         0.027487      0.000000     -0.062070
      4.30252      8.02780      5.41051         0.005606      0.000000     -0.020543
      5.47580     12.96482      4.27305        -0.006878     -0.040828     -0.089488
      5.47580      3.09078      4.27305        -0.006878      0.040828     -0.089488
      1.00308      0.00000      4.67180         0.104044      0.000000      0.191258
      2.09202      0.00000     -0.29038         0.051091      0.000000     -0.022622
      3.03548      5.62619      1.08182        -0.034400     -0.012409      0.056978
      3.03548     10.42941      1.08182        -0.034400      0.012409      0.056978
      9.53713     11.87031      2.79433        -0.010057     -0.004016     -0.004201
      9.53713      4.18529      2.79433        -0.010057      0.004016     -0.004201
      1.17642     11.86302      8.47644        -0.031932      0.004196      0.029124
      1.17642      4.19258      8.47644        -0.031932     -0.004196      0.029124
      7.66545      0.00000      9.23005         0.146636      0.000000     -0.174473
      3.19559      8.02780      8.93570        -0.002540      0.000000     -0.004952
      5.28247     12.93579      7.98889        -0.011952     -0.107542     -0.013300
      5.28247      3.11981      7.98889        -0.011952      0.107542     -0.013300
      8.40815     13.43597      7.29576         0.529721      0.166600     -0.349226
      8.40815      2.61963      7.29576         0.529721     -0.166600     -0.349226
      3.49700     10.84217      7.55828        -0.091149     -0.014983      0.021478
      3.49700      5.21343      7.55828        -0.091149      0.014983      0.021478
      9.42580      5.59335      0.51931        -0.036818      0.163018      0.295810
      9.42580     10.46225      0.51931        -0.036818     -0.163018      0.295810
      4.49925      2.72158      1.16822        -0.171277     -0.244726     -0.134911
      4.49925     13.33402      1.16822        -0.171277      0.244726     -0.134911
      1.06693      8.02780      5.37917         0.029952      0.000000      0.020937
      8.19249      8.02780      9.85295         0.099461      0.000000      0.027214
      3.55903     14.33964      7.02202         0.125898      0.057860      0.077180
      3.55903      1.71596      7.02202         0.125898     -0.057860      0.077180
      6.80305      0.00000      4.71674        -0.162776      0.000000     -0.238365
     -0.13945      0.00000      1.95060        -0.110038      0.000000     -0.008310
      5.58537      6.13041      3.60371         0.008004     -0.068163     -0.033536
      5.58537      9.92519      3.60371         0.008004      0.068163     -0.033536
      3.37521     11.61248      8.85145         0.019722      0.103040      0.057845
      3.37521      4.44312      8.85145         0.019722     -0.103040      0.057845
      8.84644     12.14673      7.96526         0.015347     -0.225157      0.014143
      8.84644      3.90887      7.96526         0.015347      0.225157      0.014143
      6.97400     13.32125      6.94520        -0.256655      0.069952      0.037408
      6.97400      2.73435      6.94520        -0.256655     -0.069952      0.037408
      8.55328     14.49671      8.38431        -0.171725      0.285961      0.187977
      8.55328      1.55889      8.38431        -0.171725     -0.285961      0.187977
      3.95738      9.45272      7.87289         0.006529     -0.143735      0.000453
      3.95738      6.60288      7.87289         0.006529      0.143735      0.000453
      2.12979     10.84320      6.96871         0.043263      0.025062      0.004782
      2.12979      5.21240      6.96871         0.043263     -0.025062      0.004782
      9.27758     13.76324      6.18339        -0.284620      0.053688      0.202376
      9.27758      2.29236      6.18339        -0.284620     -0.053688      0.202376
      4.52459     11.44739      6.70160         0.045133      0.134080     -0.006525
      4.52459      4.60821      6.70160         0.045133     -0.134080     -0.006525
      1.32782      8.02780      8.33345         0.008537      0.000000     -0.139582
      8.37951     10.89006      4.36133        -0.050149     -0.014043     -0.001642
      8.37951      5.16554      4.36133        -0.050149      0.014043     -0.001642
      1.44361     13.79077      9.10042         0.089155     -0.015828     -0.062046
      1.44361      2.26483      9.10042         0.089155      0.015828     -0.062046
      6.41925     11.29879      8.92669         0.079039      0.127913     -0.056102
      6.41925      4.75681      8.92669         0.079039     -0.127913     -0.056102
      1.58289     10.98554      3.92211         0.073836      0.125403      0.111775
      1.58289      5.07006      3.92211         0.073836     -0.125403      0.111775
      2.89603      8.02780      2.37751         0.014021      0.000000      0.002136
      4.87175      3.92481      0.41785         0.014082      0.044387      0.046341
      4.87175     12.13079      0.41785         0.014082     -0.044387      0.046341
      0.08900      4.11615      0.76763        -0.006499     -0.147866     -0.005475
      0.08900     11.93945      0.76763        -0.006499      0.147866     -0.005475
      0.87137      6.14916     -0.33878         0.066942      0.102754     -0.071667
      0.87137      9.90644     -0.33878         0.066942     -0.102754     -0.071667
      8.07140      5.84556      0.01725         0.018088     -0.011980      0.001701
      8.07140     10.21004      0.01725         0.018088      0.011980      0.001701
      3.75030      1.76269      0.33876         0.056112      0.034158      0.193021
      3.75030     14.29291      0.33876         0.056112     -0.034158      0.193021
      5.70822      2.08271      1.78717         0.060816      0.031112      0.094162
      5.70822     13.97289      1.78717         0.060816     -0.031112      0.094162
      9.54171      6.15923      1.96843        -0.090561     -0.130936     -0.290178
      9.54171      9.89637      1.96843        -0.090561      0.130936     -0.290178
      3.60017      3.13548      2.36115         0.022461      0.082344      0.086296
      3.60017     12.92012      2.36115         0.022461     -0.082344      0.086296
      4.68866      8.02780     10.40453        -0.052295      0.000000     -0.066640
      6.29524      0.00000     10.66588        -0.060601      0.000000      0.430336
     -0.47779      0.00000     10.78081        -0.084925      0.000000     -0.351773
      1.26325      2.51519      3.10444        -0.095474      0.038826      0.049664
      1.26325     13.54041      3.10444        -0.095474     -0.038826      0.049664
      5.51802     13.67039      9.88016         0.037250     -0.178373      0.015186
      5.51802      2.38521      9.88016         0.037250      0.178373      0.015186
      0.69833     10.59383     10.00988        -0.035237      0.128742     -0.111599
      0.69833      5.46177     10.00988        -0.035237     -0.128742     -0.111599
      7.96410      2.77558      2.81366        -0.193847     -0.042364     -0.156230
      7.96410     13.28002      2.81366        -0.193847      0.042364     -0.156230
      5.91917      0.00000      8.13870        -0.116323      0.000000     -0.170176
      1.21144      8.02780      7.29901        -0.006697      0.000000      0.088994
      0.41967      8.02780      8.73031         0.003065      0.000000      0.047874
      7.43921     10.67919      4.07908         0.053411     -0.037169     -0.006696
      7.43921      5.37641      4.07908         0.053411      0.037169     -0.006696
      8.79089     10.00293      4.34414         0.034997      0.030147      0.049793
      8.79089      6.05267      4.34414         0.034997     -0.030147      0.049793
      2.19913     14.14385      8.53717        -0.100241     -0.035464      0.008030
      2.19913      1.91175      8.53717        -0.100241      0.035464      0.008030
      0.61544     14.27931      8.83648         0.011684     -0.046628      0.039505
      0.61544      1.77629      8.83648         0.011684      0.046628      0.039505
      7.32410     11.31239      8.51593        -0.018437      0.056435      0.106930
      7.32410      4.74321      8.51593        -0.018437     -0.056435      0.106930
      6.07580     10.39536      8.82425        -0.029551     -0.084122     -0.047914
      6.07580      5.66024      8.82425        -0.029551      0.084122     -0.047914
      1.43140     10.14394      4.40707         0.023854      0.018119     -0.030503
      1.43140      5.91166      4.40707         0.023854     -0.018119     -0.030503
      1.98754     11.60454      4.55723        -0.035407     -0.139706     -0.066420
      1.98754      4.45106      4.55723        -0.035407      0.139706     -0.066420
      2.16159      8.02780      3.02307         0.062452      0.000000     -0.107884
      3.74421      8.02780      2.85889         0.012529      0.000000      0.007439
      4.66168      8.02780     11.37989        -0.073222      0.000000     -0.036338
      5.65049      8.02780     10.16079         0.057619      0.000000     -0.018808
      5.16897      0.00000      8.75849        -0.125133      0.000000      0.034493
     -0.75983      0.00000     11.70428         0.074677      0.000000      0.214125
      6.37057      0.00000     11.63728        -0.028119      0.000000     -0.320099
      0.49226      0.00000     10.74679         0.097153      0.000000      0.043527
      2.21938      2.70500      2.72056        -0.006760      0.054965     -0.046154
      2.21938     13.35060      2.72056        -0.006760     -0.054965     -0.046154
      0.89903      1.78456      2.54824        -0.004029     -0.009233     -0.103062
      0.89903     14.27104      2.54824        -0.004029      0.009233     -0.103062
      6.03976     12.97898     10.33221        -0.110087      0.144001      0.057055
      6.03976      3.07662     10.33221        -0.110087     -0.144001      0.057055
      5.73142     14.57680     10.28532         0.121913      0.015519     -0.036885
      5.73142      1.47880     10.28532         0.121913     -0.015519     -0.036885
     -0.00784      9.89852     10.00901        -0.113911     -0.124118     -0.016082
     -0.00784      6.15708     10.00901        -0.113911      0.124118     -0.016082
      1.28651     10.41311     10.76129         0.025306     -0.011709      0.076082
      1.28651      5.64249     10.76129         0.025306      0.011709      0.076082
      8.32411      1.86755      2.69339         0.052943      0.009450     -0.066524
      8.32411     14.18805      2.69339         0.052943     -0.009450     -0.066524
      7.14903      2.73186      2.18773         0.192737     -0.015925      0.168849
      7.14903     13.32374      2.18773         0.192737      0.015925      0.168849
      7.30172      0.00000      5.89255         0.147689      0.000000      0.171451
      5.45425      0.00000      7.27272         0.219471      0.000000     -0.104305
 -----------------------------------------------------------------------------------
    total drift:                               -0.003826     -0.000000     -0.049379


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.7811674979 eV

  energy  without entropy=     -670.7481222128  energy(sigma->0) =     -670.76464486
 
 d Force = 0.1533981E-01[-0.112E-03, 0.308E-01]  d Energy = 0.1553986E-01-0.200E-03
 d Force =-0.1127087E+02[-0.112E+02,-0.114E+02]  d Ewald  =-0.1127099E+02 0.125E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.6685741E-02  (-0.1748942E+01)
 number of electron     559.9999987 magnetization 
 augmentation part       34.6681444 magnetization 

  free energy =  -0.662598581939E+03  energy without entropy=  -0.662570462448E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.6543913E-01  (-0.6816858E-01)
 number of electron     559.9999986 magnetization 
 augmentation part       34.5136935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4674
  0.4674

  free energy =  -0.662664021069E+03  energy without entropy=  -0.662617077169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5429741E-02  (-0.5577532E-01)
 number of electron     559.9999987 magnetization 
 augmentation part       34.7313726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6131
  1.0173  0.2089

  free energy =  -0.662669450810E+03  energy without entropy=  -0.662666850980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2892319E-01  (-0.1893419E-02)
 number of electron     559.9999987 magnetization 
 augmentation part       34.6922947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9072
  0.2323  0.9177  1.5716

  free energy =  -0.662640527620E+03  energy without entropy=  -0.662623541322E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.4666515E-03  (-0.1268306E-02)
 number of electron     559.9999986 magnetization 
 augmentation part       34.5789813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8879
  1.6691  0.2408  0.8975  0.7443

  free energy =  -0.662640060969E+03  energy without entropy=  -0.662594990111E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.9190627E-03  (-0.9058575E-02)
 number of electron     559.9999987 magnetization 
 augmentation part       34.6525921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8183
  2.0168  0.9909  0.6670  0.2389  0.1782

  free energy =  -0.662639141906E+03  energy without entropy=  -0.662609255331E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3659769E-02  (-0.2207697E-02)
 number of electron     559.9999987 magnetization 
 augmentation part       34.6639981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8713
  2.2470  0.9443  0.9443  0.6515  0.2425  0.1982

  free energy =  -0.662635482138E+03  energy without entropy=  -0.662607797715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.4662383E-03  (-0.2788284E-03)
 number of electron     559.9999987 magnetization 
 augmentation part       34.6639981 magnetization 

  free energy =  -0.662635015899E+03  energy without entropy=  -0.662598106827E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1543       2 -39.0398       3 -38.3098       4 -38.3098       5 -39.3503
       6 -37.6330       7 -36.9231       8 -36.9231       9 -41.5687      10 -41.5687
      11 -44.8067      12 -44.8067      13 -44.5601      14 -45.1333      15 -44.5107
      16 -44.5107      17 -99.8091      18 -99.8091      19-100.0918      20-100.0918
      21 -95.7474      22 -95.7474      23 -95.8529      24 -95.8529      25 -97.1084
      26 -98.1506      27 -98.0227      28 -98.0227      29 -99.2753      30 -96.1592
      31 -95.8218      32 -95.8218      33 -79.6183      34 -79.6183      35 -79.5802
      36 -79.5802      37 -79.5904      38 -79.5904      39 -79.6446      40 -79.6446
      41 -79.9943      42 -79.9943      43 -79.6486      44 -79.6486      45 -78.9205
      46 -78.9205      47 -79.5546      48 -79.5546      49 -79.9611      50 -77.9790
      51 -77.9790      52 -80.1521      53 -80.1521      54 -80.2964      55 -80.2964
      56 -78.4505      57 -78.4505      58 -77.7580      59 -75.2622      60 -75.2622
      61 -75.5634      62 -75.5634      63 -75.3211      64 -75.3211      65 -75.3194
      66 -75.3194      67 -75.4400      68 -75.4400      69 -75.6038      70 -75.6038
      71 -75.5792      72 -75.5792      73 -75.7735      74 -75.7735      75 -81.5651
      76 -79.2929      77 -81.5462      78 -77.3136      79 -77.3136      80 -80.3203
      81 -80.3203      82 -81.1792      83 -81.1792      84 -77.3894      85 -77.3894
      86 -80.6977      87 -42.2457      88 -43.3822      89 -41.0899      90 -41.0899
      91 -41.9122      92 -41.9122      93 -43.2151      94 -43.2151      95 -43.5189
      96 -43.5189      97 -43.5007      98 -43.5007      99 -44.1693     100 -44.1693
     101 -42.0246     102 -42.0246     103 -42.3706     104 -42.3706     105 -41.6375
     106 -41.7843     107 -45.2631     108 -44.6998     109 -44.4887     110 -45.4582
     111 -43.9770     112 -45.2892     113 -39.6323     114 -39.6323     115 -41.0557
     116 -41.0557     117 -44.2818     118 -44.2818     119 -43.1614     120 -43.1614
     121 -44.2499     122 -44.2499     123 -45.0698     124 -45.0698     125 -41.1184
     126 -41.1184     127 -40.0726     128 -40.0726     129 -42.9744     130 -44.0748
 
 
 
 E-fermi :  -1.6471     XC(G=0):  -4.2178     alpha+bet : -3.1975

 Fermi energy:        -1.6471395304

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0518      2.00000
      2     -31.7801      2.00000
      3     -31.0400      2.00000
      4     -31.0399      2.00000
      5     -30.3538      2.00000
      6     -29.8715      2.00000
      7     -29.6625      2.00000
      8     -29.6610      2.00000
      9     -28.6134      2.00000
     10     -28.6064      2.00000
     11     -28.1849      2.00000
     12     -28.1792      2.00000
     13     -26.1937      2.00000
     14     -26.0744      2.00000
     15     -25.7519      2.00000
     16     -25.7474      2.00000
     17     -25.4591      2.00000
     18     -25.0447      2.00000
     19     -25.0326      2.00000
     20     -24.8472      2.00000
     21     -24.8190      2.00000
     22     -24.7756      2.00000
     23     -24.7698      2.00000
     24     -24.6004      2.00000
     25     -24.5671      2.00000
     26     -24.4680      2.00000
     27     -24.4125      2.00000
     28     -24.3139      2.00000
     29     -24.1795      2.00000
     30     -24.1785      2.00000
     31     -24.1728      2.00000
     32     -24.1722      2.00000
     33     -24.1563      2.00000
     34     -24.1548      2.00000
     35     -24.0639      2.00000
     36     -24.0624      2.00000
     37     -23.9247      2.00000
     38     -23.9223      2.00000
     39     -23.8951      2.00000
     40     -23.8563      2.00000
     41     -23.2715      2.00000
     42     -23.1471      2.00000
     43     -23.1454      2.00000
     44     -22.6333      2.00000
     45     -22.6329      2.00000
     46     -22.4634      2.00000
     47     -22.0053      2.00000
     48     -22.0008      2.00000
     49     -21.8041      2.00000
     50     -21.8024      2.00000
     51     -20.1689      2.00000
     52     -20.1655      2.00000
     53     -20.1271      2.00000
     54     -20.1232      2.00000
     55     -20.0714      2.00000
     56     -20.0709      2.00000
     57     -20.0137      2.00000
     58     -20.0119      2.00000
     59     -19.8745      2.00000
     60     -19.8732      2.00000
     61     -19.6663      2.00000
     62     -19.6586      2.00000
     63     -19.4108      2.00000
     64     -17.7211      2.00000
     65     -17.5831      2.00000
     66     -17.5768      2.00000
     67     -16.6675      2.00000
     68     -15.9650      2.00000
     69     -15.7201      2.00000
     70     -15.6274      2.00000
     71     -15.5903      2.00000
     72     -15.4879      2.00000
     73     -15.3519      2.00000
     74     -15.3201      2.00000
     75     -15.0534      2.00000
     76     -15.0422      2.00000
     77     -14.6279      2.00000
     78     -14.6118      2.00000
     79     -14.5404      2.00000
     80     -14.5357      2.00000
     81     -14.5021      2.00000
     82     -14.4961      2.00000
     83     -14.2718      2.00000
     84     -14.2478      2.00000
     85     -14.0982      2.00000
     86     -14.0970      2.00000
     87     -13.9700      2.00000
     88     -13.9234      2.00000
     89     -13.8572      2.00000
     90     -13.8374      2.00000
     91     -13.8357      2.00000
     92     -13.6075      2.00000
     93     -13.5804      2.00000
     94     -13.4879      2.00000
     95     -13.4213      2.00000
     96     -13.3675      2.00000
     97     -13.3167      2.00000
     98     -13.2664      2.00000
     99     -13.2579      2.00000
    100     -13.1965      2.00000
    101     -13.1875      2.00000
    102     -13.1751      2.00000
    103     -13.1089      2.00000
    104     -13.1061      2.00000
    105     -12.9479      2.00000
    106     -12.9223      2.00000
    107     -12.6805      2.00000
    108     -12.6353      2.00000
    109     -12.6242      2.00000
    110     -12.2623      2.00000
    111     -12.0980      2.00000
    112     -11.9653      2.00000
    113     -11.8150      2.00000
    114     -11.6604      2.00000
    115     -11.6472      2.00000
    116     -11.6088      2.00000
    117     -11.5530      2.00000
    118     -11.5102      2.00000
    119     -11.3206      2.00000
    120     -11.2988      2.00000
    121     -11.1631      2.00000
    122     -11.1459      2.00000
    123     -11.0952      2.00000
    124     -10.9932      2.00000
    125     -10.8363      2.00000
    126     -10.7760      2.00000
    127     -10.7329      2.00000
    128     -10.6251      2.00000
    129     -10.6222      2.00000
    130     -10.5802      2.00000
    131     -10.5554      2.00000
    132     -10.4687      2.00000
    133     -10.3149      2.00000
    134     -10.2091      2.00000
    135     -10.2087      2.00000
    136     -10.1729      2.00000
    137     -10.0558      2.00000
    138      -9.9936      2.00000
    139      -9.8869      2.00000
    140      -9.6469      2.00000
    141      -9.6286      2.00000
    142      -9.6226      2.00000
    143      -9.6194      2.00000
    144      -9.5567      2.00000
    145      -9.5250      2.00000
    146      -9.5033      2.00000
    147      -9.4047      2.00000
    148      -9.2579      2.00000
    149      -9.1391      2.00000
    150      -9.0996      2.00000
    151      -9.0982      2.00000
    152      -8.7881      2.00000
    153      -8.7186      2.00000
    154      -8.6569      2.00000
    155      -8.6129      2.00000
    156      -8.5101      2.00000
    157      -8.4104      2.00000
    158      -8.3809      2.00000
    159      -8.3107      2.00000
    160      -8.2830      2.00000
    161      -8.2287      2.00000
    162      -8.1957      2.00000
    163      -8.0814      2.00000
    164      -8.0714      2.00000
    165      -7.9890      2.00000
    166      -7.9782      2.00000
    167      -7.9479      2.00000
    168      -7.9413      2.00000
    169      -7.9106      2.00000
    170      -7.8861      2.00000
    171      -7.8802      2.00000
    172      -7.8296      2.00000
    173      -7.8002      2.00000
    174      -7.7338      2.00000
    175      -7.6979      2.00000
    176      -7.6570      2.00000
    177      -7.6470      2.00000
    178      -7.5462      2.00000
    179      -7.5386      2.00000
    180      -7.4765      2.00000
    181      -7.3863      2.00000
    182      -7.3565      2.00000
    183      -7.3198      2.00000
    184      -7.2803      2.00000
    185      -7.2551      2.00000
    186      -7.2411      2.00000
    187      -7.1979      2.00000
    188      -7.1322      2.00000
    189      -7.1275      2.00000
    190      -7.1088      2.00000
    191      -7.0371      2.00000
    192      -7.0110      2.00000
    193      -6.9475      2.00000
    194      -6.9271      2.00000
    195      -6.9229      2.00000
    196      -6.8292      2.00000
    197      -6.8145      2.00000
    198      -6.7999      2.00000
    199      -6.7051      2.00000
    200      -6.6647      2.00000
    201      -6.6499      2.00000
    202      -6.5643      2.00000
    203      -6.5299      2.00000
    204      -6.4534      2.00000
    205      -6.4205      2.00000
    206      -6.3733      2.00000
    207      -6.3477      2.00000
    208      -6.3326      2.00000
    209      -6.2640      2.00000
    210      -6.2624      2.00000
    211      -6.2115      2.00000
    212      -6.1770      2.00000
    213      -6.1701      2.00000
    214      -6.1186      2.00000
    215      -6.0847      2.00000
    216      -6.0814      2.00000
    217      -5.9582      2.00000
    218      -5.8867      2.00000
    219      -5.8761      2.00000
    220      -5.7968      2.00000
    221      -5.7935      2.00000
    222      -5.7435      2.00000
    223      -5.6684      2.00000
    224      -5.6661      2.00000
    225      -5.6150      2.00000
    226      -5.5597      2.00000
    227      -5.4942      2.00000
    228      -5.4664      2.00000
    229      -5.1960      2.00000
    230      -5.1708      2.00000
    231      -5.0391      2.00000
    232      -5.0073      2.00000
    233      -4.9930      2.00000
    234      -4.9762      2.00000
    235      -4.7519      2.00000
    236      -4.7372      2.00000
    237      -4.6119      2.00000
    238      -4.6079      2.00000
    239      -4.5616      2.00000
    240      -4.5251      2.00000
    241      -4.5020      2.00000
    242      -4.2101      2.00000
    243      -4.1791      2.00000
    244      -4.1661      2.00000
    245      -4.1307      2.00000
    246      -4.0648      2.00000
    247      -3.9909      2.00000
    248      -3.9645      2.00000
    249      -3.9410      2.00000
    250      -3.8992      2.00000
    251      -3.8937      2.00000
    252      -3.8795      2.00000
    253      -3.8707      2.00000
    254      -3.7782      2.00000
    255      -3.7742      2.00000
    256      -3.7566      2.00000
    257      -3.6704      2.00000
    258      -3.6558      2.00000
    259      -3.6532      2.00000
    260      -3.6401      2.00000
    261      -3.6143      2.00000
    262      -3.5965      2.00000
    263      -3.5697      2.00000
    264      -3.5329      2.00000
    265      -3.5039      2.00000
    266      -3.5004      2.00000
    267      -3.3901      2.00000
    268      -3.2825      2.00000
    269      -2.1727      2.00000
    270      -2.1228      2.00000
    271      -2.1006      2.00000
    272      -2.0760      2.00000
    273      -1.9717      2.00000
    274      -1.9548      2.00000
    275      -1.8306      2.00000
    276      -1.8104      2.00000
    277      -1.7898      1.99995
    278      -1.7256      1.97359
    279      -1.7216      1.96470
    280      -1.6798      1.64504
    281      -1.6385      0.80617
    282      -1.0196      0.00000
    283      -0.2304      0.00000
    284       0.1450      0.00000
    285       0.2337      0.00000
    286       0.5329      0.00000
    287       0.6688      0.00000
    288       0.6694      0.00000
    289       0.7182      0.00000
    290       1.0391      0.00000
    291       1.1887      0.00000
    292       1.4069      0.00000
    293       1.5455      0.00000
    294       1.5741      0.00000
    295       1.6612      0.00000
    296       1.8707      0.00000
    297       1.9382      0.00000
    298       2.0125      0.00000
    299       2.0560      0.00000
    300       2.1286      0.00000
    301       2.2367      0.00000
    302       2.2729      0.00000
    303       2.3069      0.00000
    304       2.3563      0.00000
    305       2.4156      0.00000
    306       2.5207      0.00000
    307       2.5299      0.00000
    308       2.5979      0.00000
    309       2.6214      0.00000
    310       2.6858      0.00000
    311       2.7391      0.00000
    312       2.7481      0.00000
    313       2.8212      0.00000
    314       2.8473      0.00000
    315       2.9319      0.00000
    316       2.9946      0.00000
    317       2.9982      0.00000
    318       3.0501      0.00000
    319       3.0914      0.00000
    320       3.0984      0.00000
    321       3.1455      0.00000
    322       3.1984      0.00000
    323       3.2084      0.00000
    324       3.2594      0.00000
    325       3.2820      0.00000
    326       3.3165      0.00000
    327       3.3678      0.00000
    328       3.4579      0.00000
    329       3.4807      0.00000
    330       3.4994      0.00000
    331       3.5479      0.00000
    332       3.5737      0.00000
    333       3.6025      0.00000
    334       3.6256      0.00000
    335       3.6777      0.00000
    336       3.7063      0.00000
    337       3.7136      0.00000
    338       3.7698      0.00000
    339       3.7976      0.00000
    340       3.8424      0.00000
    341       3.8580      0.00000
    342       3.8911      0.00000
    343       3.9092      0.00000
    344       3.9627      0.00000
    345       3.9856      0.00000
    346       4.0265      0.00000
    347       4.0761      0.00000
    348       4.0934      0.00000
    349       4.1269      0.00000
    350       4.1721      0.00000
    351       4.1957      0.00000
    352       4.2191      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0518      2.00000
      2     -31.7801      2.00000
      3     -31.0400      2.00000
      4     -31.0399      2.00000
      5     -30.3538      2.00000
      6     -29.8715      2.00000
      7     -29.6625      2.00000
      8     -29.6610      2.00000
      9     -28.6133      2.00000
     10     -28.6063      2.00000
     11     -28.1850      2.00000
     12     -28.1793      2.00000
     13     -26.1937      2.00000
     14     -26.0744      2.00000
     15     -25.7520      2.00000
     16     -25.7474      2.00000
     17     -25.4591      2.00000
     18     -25.0448      2.00000
     19     -25.0329      2.00000
     20     -24.8453      2.00000
     21     -24.8160      2.00000
     22     -24.7788      2.00000
     23     -24.7737      2.00000
     24     -24.5987      2.00000
     25     -24.5655      2.00000
     26     -24.4673      2.00000
     27     -24.4118      2.00000
     28     -24.3138      2.00000
     29     -24.1798      2.00000
     30     -24.1788      2.00000
     31     -24.1722      2.00000
     32     -24.1716      2.00000
     33     -24.1577      2.00000
     34     -24.1563      2.00000
     35     -24.0626      2.00000
     36     -24.0613      2.00000
     37     -23.9256      2.00000
     38     -23.9232      2.00000
     39     -23.8949      2.00000
     40     -23.8562      2.00000
     41     -23.2715      2.00000
     42     -23.1472      2.00000
     43     -23.1455      2.00000
     44     -22.6333      2.00000
     45     -22.6329      2.00000
     46     -22.4633      2.00000
     47     -22.0212      2.00000
     48     -22.0166      2.00000
     49     -21.7858      2.00000
     50     -21.7843      2.00000
     51     -20.1688      2.00000
     52     -20.1653      2.00000
     53     -20.1260      2.00000
     54     -20.1222      2.00000
     55     -20.0708      2.00000
     56     -20.0704      2.00000
     57     -20.0130      2.00000
     58     -20.0113      2.00000
     59     -19.8803      2.00000
     60     -19.8788      2.00000
     61     -19.6663      2.00000
     62     -19.6587      2.00000
     63     -19.4108      2.00000
     64     -17.7218      2.00000
     65     -17.5836      2.00000
     66     -17.5767      2.00000
     67     -16.6673      2.00000
     68     -15.9647      2.00000
     69     -15.7207      2.00000
     70     -15.6273      2.00000
     71     -15.5902      2.00000
     72     -15.4880      2.00000
     73     -15.3523      2.00000
     74     -15.3202      2.00000
     75     -15.0534      2.00000
     76     -15.0408      2.00000
     77     -14.6239      2.00000
     78     -14.6096      2.00000
     79     -14.5394      2.00000
     80     -14.5346      2.00000
     81     -14.5024      2.00000
     82     -14.4963      2.00000
     83     -14.2589      2.00000
     84     -14.2570      2.00000
     85     -14.0997      2.00000
     86     -14.0821      2.00000
     87     -13.9836      2.00000
     88     -13.9233      2.00000
     89     -13.8572      2.00000
     90     -13.8447      2.00000
     91     -13.8361      2.00000
     92     -13.6105      2.00000
     93     -13.5783      2.00000
     94     -13.4874      2.00000
     95     -13.4219      2.00000
     96     -13.3678      2.00000
     97     -13.3160      2.00000
     98     -13.2659      2.00000
     99     -13.2579      2.00000
    100     -13.1972      2.00000
    101     -13.1872      2.00000
    102     -13.1750      2.00000
    103     -13.1088      2.00000
    104     -13.1063      2.00000
    105     -12.9241      2.00000
    106     -12.8989      2.00000
    107     -12.7195      2.00000
    108     -12.6668      2.00000
    109     -12.6021      2.00000
    110     -12.2662      2.00000
    111     -12.0850      2.00000
    112     -11.9968      2.00000
    113     -11.8171      2.00000
    114     -11.7020      2.00000
    115     -11.6899      2.00000
    116     -11.6156      2.00000
    117     -11.5145      2.00000
    118     -11.4789      2.00000
    119     -11.3007      2.00000
    120     -11.2732      2.00000
    121     -11.1655      2.00000
    122     -11.1376      2.00000
    123     -11.0913      2.00000
    124     -10.9953      2.00000
    125     -10.8496      2.00000
    126     -10.7981      2.00000
    127     -10.7414      2.00000
    128     -10.6119      2.00000
    129     -10.5846      2.00000
    130     -10.4776      2.00000
    131     -10.4481      2.00000
    132     -10.4138      2.00000
    133     -10.3244      2.00000
    134     -10.2077      2.00000
    135     -10.2001      2.00000
    136     -10.1720      2.00000
    137     -10.0503      2.00000
    138      -9.9931      2.00000
    139      -9.9907      2.00000
    140      -9.8882      2.00000
    141      -9.8819      2.00000
    142      -9.6650      2.00000
    143      -9.6471      2.00000
    144      -9.6215      2.00000
    145      -9.6103      2.00000
    146      -9.4961      2.00000
    147      -9.3943      2.00000
    148      -9.0383      2.00000
    149      -9.0229      2.00000
    150      -8.9183      2.00000
    151      -8.8830      2.00000
    152      -8.8368      2.00000
    153      -8.8010      2.00000
    154      -8.6015      2.00000
    155      -8.5105      2.00000
    156      -8.4827      2.00000
    157      -8.4148      2.00000
    158      -8.4094      2.00000
    159      -8.3436      2.00000
    160      -8.2771      2.00000
    161      -8.2419      2.00000
    162      -8.2397      2.00000
    163      -8.1506      2.00000
    164      -8.1262      2.00000
    165      -8.0943      2.00000
    166      -8.0452      2.00000
    167      -7.9765      2.00000
    168      -7.9562      2.00000
    169      -7.9171      2.00000
    170      -7.8751      2.00000
    171      -7.8636      2.00000
    172      -7.7574      2.00000
    173      -7.7419      2.00000
    174      -7.6890      2.00000
    175      -7.6725      2.00000
    176      -7.6567      2.00000
    177      -7.6460      2.00000
    178      -7.5323      2.00000
    179      -7.4594      2.00000
    180      -7.4442      2.00000
    181      -7.4374      2.00000
    182      -7.4079      2.00000
    183      -7.3207      2.00000
    184      -7.2815      2.00000
    185      -7.2514      2.00000
    186      -7.2440      2.00000
    187      -7.2136      2.00000
    188      -7.1374      2.00000
    189      -7.1342      2.00000
    190      -7.1115      2.00000
    191      -7.0354      2.00000
    192      -7.0088      2.00000
    193      -6.9708      2.00000
    194      -6.9639      2.00000
    195      -6.9233      2.00000
    196      -6.8195      2.00000
    197      -6.8051      2.00000
    198      -6.7995      2.00000
    199      -6.7042      2.00000
    200      -6.6619      2.00000
    201      -6.6526      2.00000
    202      -6.5516      2.00000
    203      -6.5283      2.00000
    204      -6.4488      2.00000
    205      -6.4064      2.00000
    206      -6.4039      2.00000
    207      -6.3484      2.00000
    208      -6.3230      2.00000
    209      -6.2916      2.00000
    210      -6.2664      2.00000
    211      -6.1867      2.00000
    212      -6.1664      2.00000
    213      -6.1580      2.00000
    214      -6.1302      2.00000
    215      -6.0841      2.00000
    216      -6.0771      2.00000
    217      -5.9222      2.00000
    218      -5.8856      2.00000
    219      -5.8533      2.00000
    220      -5.8353      2.00000
    221      -5.8350      2.00000
    222      -5.7445      2.00000
    223      -5.6692      2.00000
    224      -5.6671      2.00000
    225      -5.6128      2.00000
    226      -5.5624      2.00000
    227      -5.4581      2.00000
    228      -5.4409      2.00000
    229      -5.2015      2.00000
    230      -5.1708      2.00000
    231      -5.0391      2.00000
    232      -5.0053      2.00000
    233      -4.9768      2.00000
    234      -4.9640      2.00000
    235      -4.7683      2.00000
    236      -4.7375      2.00000
    237      -4.6636      2.00000
    238      -4.6418      2.00000
    239      -4.6051      2.00000
    240      -4.5295      2.00000
    241      -4.4882      2.00000
    242      -4.2088      2.00000
    243      -4.1957      2.00000
    244      -4.1300      2.00000
    245      -4.0858      2.00000
    246      -4.0555      2.00000
    247      -3.9913      2.00000
    248      -3.9637      2.00000
    249      -3.9496      2.00000
    250      -3.9278      2.00000
    251      -3.9028      2.00000
    252      -3.8779      2.00000
    253      -3.8482      2.00000
    254      -3.7765      2.00000
    255      -3.7719      2.00000
    256      -3.7620      2.00000
    257      -3.7082      2.00000
    258      -3.6695      2.00000
    259      -3.6646      2.00000
    260      -3.6438      2.00000
    261      -3.6266      2.00000
    262      -3.6186      2.00000
    263      -3.5670      2.00000
    264      -3.5255      2.00000
    265      -3.5006      2.00000
    266      -3.4936      2.00000
    267      -3.3960      2.00000
    268      -3.2844      2.00000
    269      -2.1701      2.00000
    270      -2.1157      2.00000
    271      -2.0872      2.00000
    272      -2.0829      2.00000
    273      -1.9570      2.00000
    274      -1.9401      2.00000
    275      -1.8315      2.00000
    276      -1.8107      2.00000
    277      -1.8013      1.99999
    278      -1.7316      1.98313
    279      -1.7209      1.96314
    280      -1.6812      1.66430
    281      -1.4145      0.00000
    282      -0.8956      0.00000
    283      -0.3552      0.00000
    284      -0.0995      0.00000
    285      -0.0856      0.00000
    286       0.4151      0.00000
    287       0.6594      0.00000
    288       0.7701      0.00000
    289       1.0837      0.00000
    290       1.1220      0.00000
    291       1.2877      0.00000
    292       1.5033      0.00000
    293       1.5341      0.00000
    294       1.6111      0.00000
    295       1.6970      0.00000
    296       1.7375      0.00000
    297       1.9374      0.00000
    298       1.9980      0.00000
    299       2.1018      0.00000
    300       2.1429      0.00000
    301       2.2454      0.00000
    302       2.2873      0.00000
    303       2.3665      0.00000
    304       2.4106      0.00000
    305       2.5084      0.00000
    306       2.5166      0.00000
    307       2.5670      0.00000
    308       2.6338      0.00000
    309       2.6633      0.00000
    310       2.7532      0.00000
    311       2.7918      0.00000
    312       2.8174      0.00000
    313       2.8193      0.00000
    314       2.9169      0.00000
    315       2.9384      0.00000
    316       2.9976      0.00000
    317       3.0032      0.00000
    318       3.0541      0.00000
    319       3.0677      0.00000
    320       3.0949      0.00000
    321       3.1595      0.00000
    322       3.1609      0.00000
    323       3.2243      0.00000
    324       3.2724      0.00000
    325       3.2962      0.00000
    326       3.3231      0.00000
    327       3.3861      0.00000
    328       3.4036      0.00000
    329       3.4488      0.00000
    330       3.4736      0.00000
    331       3.5181      0.00000
    332       3.5456      0.00000
    333       3.5581      0.00000
    334       3.5814      0.00000
    335       3.6001      0.00000
    336       3.6488      0.00000
    337       3.6753      0.00000
    338       3.6910      0.00000
    339       3.7441      0.00000
    340       3.8282      0.00000
    341       3.8372      0.00000
    342       3.8468      0.00000
    343       3.8684      0.00000
    344       3.8974      0.00000
    345       3.9069      0.00000
    346       3.9438      0.00000
    347       3.9896      0.00000
    348       4.0125      0.00000
    349       4.0317      0.00000
    350       4.0746      0.00000
    351       4.1175      0.00000
    352       4.1679      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.656  -0.253  -0.000  -0.003   0.004  -0.000  -0.003   0.003
 -0.253  -1.893  -0.000  -0.003   0.006  -0.000  -0.003   0.006
 -0.000  -0.000 -17.215  -0.000   0.000 -16.953  -0.000   0.000
 -0.003  -0.003  -0.000 -17.229  -0.004  -0.000 -16.966  -0.004
  0.004   0.006   0.000  -0.004 -17.229   0.000  -0.004 -16.966
 -0.000  -0.000 -16.953  -0.000   0.000 -16.686  -0.000   0.000
 -0.003  -0.003  -0.000 -16.966  -0.004  -0.000 -16.699  -0.004
  0.003   0.006   0.000  -0.004 -16.966   0.000  -0.004 -16.700
  0.000   0.000   0.005   0.000  -0.000   0.004   0.000  -0.000
 -0.000  -0.000  -0.003  -0.000   0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.000  -0.004  -0.003   0.000  -0.004  -0.003
 -0.003  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.006  -0.001   0.000   0.001   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.050   0.082   0.000   0.051  -0.084   0.000   0.000   0.002   0.002   0.004
 -0.006   0.210   0.000   0.086  -0.235   0.000  -0.058   0.184   0.000   0.000  -0.009  -0.011  -0.011
  0.000   0.000   3.831   0.000   0.000  -1.736   0.000   0.000  -0.075   0.060   0.000   0.000   0.000
 -0.050   0.086   0.000   2.826  -0.369   0.000  -0.888   0.318   0.000   0.000   0.016  -0.022  -0.043
  0.082  -0.235   0.000  -0.369   2.841   0.000   0.318  -0.904   0.000   0.000   0.038  -0.021  -0.012
  0.000   0.000  -1.736   0.000   0.000   1.656   0.000   0.000   0.060  -0.048   0.000   0.000   0.000
  0.051  -0.058   0.000  -0.888   0.318   0.000   0.959  -0.269   0.000   0.000  -0.007   0.013   0.037
 -0.084   0.184   0.000   0.318  -0.904   0.000  -0.269   0.977   0.000   0.000  -0.029   0.022   0.003
  0.000   0.000  -0.075   0.000   0.000   0.060   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.060   0.000   0.000  -0.048   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.016   0.038   0.000  -0.007  -0.029   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.011   0.000  -0.022  -0.021   0.000   0.013   0.022   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.011   0.000  -0.043  -0.012   0.000   0.037   0.003   0.000   0.000  -0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196500
  Edisp (eV):   -8.18987

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88826.29961 87852.27359-99370.25705     0.00000     0.00000   322.76342
  Hartree 97985.52179 97692.88015-85998.34316     0.00000    -0.00000   210.23935
  E(xc)   -2501.06201 -2504.86642 -2506.29609     0.00000    -0.00000     0.65340
  Local  ************************177641.97481    -0.00000    -0.00000  -493.76645
  n-local  -661.70245  -681.42400  -683.16267    -0.00000     0.00000    -3.19453
  augment   150.18543   159.68611   161.73678    -0.00000     0.00000    -1.74409
  Kinetic 10096.39026 10294.12070 10285.53288    -0.00000     0.00000   -35.22887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.37672    -8.42964    -6.77075     0.00000    -0.00000     0.14637
  -------------------------------------------------------------------------------------
  Total     -13.30066     2.02253    -6.93733     0.00000     0.00000    -0.13141
  in kB      -5.78369     0.87948    -3.01665     0.00000     0.00000    -0.05714
  external pressure =       -2.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.211E+03 0.127E-11 0.763E+03   -.209E+03 -.172E-13 -.764E+03   -.213E+01 0.000E+00 0.121E+01   0.187E+00 0.480E-12 -.381E+00
   -.135E+03 -.193E-11 -.355E+02   0.137E+03 0.919E-12 0.332E+02   -.143E+01 0.000E+00 0.256E+01   0.114E-01 0.139E-13 -.456E+00
   0.216E+02 -.343E+02 0.122E+03   -.222E+02 0.335E+02 -.126E+03   0.467E+00 0.700E+00 0.412E+01   0.307E-01 -.309E-01 -.314E+00
   0.216E+02 0.343E+02 0.122E+03   -.222E+02 -.335E+02 -.126E+03   0.467E+00 -.700E+00 0.412E+01   0.307E-01 0.309E-01 -.314E+00
   -.115E+03 0.921E-12 0.800E+02   0.114E+03 0.471E-12 -.823E+02   0.893E+00 0.000E+00 0.262E+01   -.204E-01 0.293E-12 -.231E+00
   0.147E+03 -.651E-12 0.121E+04   -.144E+03 0.497E-13 -.120E+04   -.347E+01 0.000E+00 -.281E+01   0.502E-04 0.110E-12 -.196E-01
   -.139E+03 -.110E+03 0.984E+03   0.139E+03 0.109E+03 -.984E+03   0.386E+00 0.108E+01 0.507E+00   -.210E+00 0.614E-01 -.232E+00
   -.139E+03 0.110E+03 0.984E+03   0.139E+03 -.109E+03 -.984E+03   0.386E+00 -.108E+01 0.507E+00   -.210E+00 -.614E-01 -.232E+00
   0.125E+02 -.201E+02 0.947E+02   -.125E+02 0.198E+02 -.965E+02   0.577E-01 0.282E+00 0.185E+01   -.347E-02 -.282E-01 -.101E+00
   0.125E+02 0.201E+02 0.947E+02   -.125E+02 -.198E+02 -.965E+02   0.577E-01 -.282E+00 0.185E+01   -.347E-02 0.282E-01 -.101E+00
   0.123E+02 0.105E+02 -.189E+03   -.128E+02 -.101E+02 0.189E+03   0.521E+00 -.452E+00 -.122E-01   -.136E-01 0.438E-01 -.638E-01
   0.123E+02 -.105E+02 -.189E+03   -.128E+02 0.101E+02 0.189E+03   0.521E+00 0.452E+00 -.122E-01   -.136E-01 -.438E-01 -.638E-01
   -.104E+02 0.180E-12 -.223E+03   0.101E+02 0.191E-12 0.223E+03   0.468E+00 0.000E+00 -.153E-02   0.399E-02 0.639E-13 -.238E-01
   0.974E+01 -.293E-12 -.254E+03   -.941E+01 0.177E-11 0.251E+03   -.312E+00 0.000E+00 0.335E+01   0.468E-02 -.117E-12 -.914E-01
   0.168E+02 -.160E+02 -.151E+03   -.163E+02 0.159E+02 0.151E+03   -.654E+00 -.185E+00 0.311E+00   0.882E-02 0.234E-01 -.508E-01
   0.168E+02 0.160E+02 -.151E+03   -.163E+02 -.159E+02 0.151E+03   -.654E+00 0.185E+00 0.311E+00   0.882E-02 -.234E-01 -.508E-01
   -.122E+02 0.386E+02 -.300E+03   0.154E+02 -.374E+02 0.294E+03   -.304E+01 -.118E+01 0.593E+01   0.835E-02 0.434E-01 -.168E+00
   -.122E+02 -.386E+02 -.300E+03   0.154E+02 0.374E+02 0.294E+03   -.304E+01 0.118E+01 0.593E+01   0.835E-02 -.434E-01 -.168E+00
   0.650E+00 0.306E+02 -.372E+03   -.740E+00 -.280E+02 0.371E+03   0.190E-01 -.268E+01 0.708E+00   0.126E-01 0.112E+00 -.280E+00
   0.650E+00 -.306E+02 -.372E+03   -.740E+00 0.280E+02 0.371E+03   0.190E-01 0.268E+01 0.708E+00   0.126E-01 -.112E+00 -.280E+00
   0.468E+02 0.256E+02 0.731E+03   -.475E+02 -.240E+02 -.735E+03   0.759E+00 -.170E+01 0.411E+01   -.349E-01 0.911E-01 -.266E+00
   0.468E+02 -.256E+02 0.731E+03   -.475E+02 0.240E+02 -.735E+03   0.759E+00 0.170E+01 0.411E+01   -.349E-01 -.911E-01 -.266E+00
   -.422E+02 0.580E+02 0.643E+03   0.431E+02 -.573E+02 -.647E+03   -.846E+00 -.891E+00 0.482E+01   0.250E-03 0.625E-01 -.116E+00
   -.422E+02 -.580E+02 0.643E+03   0.431E+02 0.573E+02 -.647E+03   -.846E+00 0.891E+00 0.482E+01   0.250E-03 -.625E-01 -.116E+00
   0.139E+03 0.863E-12 -.612E+02   -.140E+03 0.387E-12 0.609E+02   0.606E+00 0.000E+00 0.691E+00   -.330E-01 -.209E-12 -.378E+00
   0.602E+02 0.165E-11 -.795E+03   -.608E+02 0.362E-12 0.795E+03   0.657E+00 0.000E+00 -.211E+00   -.373E-01 -.682E-12 -.147E+00
   0.552E+02 -.103E+03 -.269E+03   -.557E+02 0.103E+03 0.268E+03   0.734E+00 -.690E+00 0.140E+01   -.142E-01 0.397E-01 -.189E+00
   0.552E+02 0.103E+03 -.269E+03   -.557E+02 -.103E+03 0.268E+03   0.734E+00 0.690E+00 0.140E+01   -.142E-01 -.397E-01 -.189E+00
   0.727E+02 0.152E-12 0.193E+03   -.744E+02 0.278E-12 -.198E+03   0.158E+01 0.000E+00 0.516E+01   0.336E-02 0.978E-12 -.196E+00
   0.729E+02 -.776E-12 0.692E+03   -.736E+02 0.853E-13 -.693E+03   0.675E+00 0.000E+00 0.112E+01   -.680E-02 -.585E-13 -.144E+00
   -.345E+02 -.661E+02 0.270E+03   0.340E+02 0.661E+02 -.270E+03   0.450E+00 -.102E+00 0.653E+00   0.477E-01 0.410E-02 -.297E+00
   -.345E+02 0.661E+02 0.270E+03   0.340E+02 -.661E+02 -.270E+03   0.450E+00 0.102E+00 0.653E+00   0.477E-01 -.410E-02 -.297E+00
   0.161E+02 -.998E+02 -.872E+03   -.164E+02 0.120E+03 0.911E+03   0.255E+00 -.204E+02 -.392E+02   0.271E-01 0.185E+00 -.191E+00
   0.161E+02 0.998E+02 -.872E+03   -.164E+02 -.120E+03 0.911E+03   0.255E+00 0.204E+02 -.392E+02   0.271E-01 -.185E+00 -.191E+00
   -.654E+02 0.297E+03 -.528E+03   0.708E+02 -.332E+03 0.543E+03   -.531E+01 0.345E+02 -.151E+02   -.231E-01 0.879E-01 -.189E+00
   -.654E+02 -.297E+03 -.528E+03   0.708E+02 0.332E+03 0.543E+03   -.531E+01 -.345E+02 -.151E+02   -.231E-01 -.879E-01 -.189E+00
   0.210E+03 0.399E+02 -.166E+03   -.248E+03 -.419E+02 0.149E+03   0.376E+02 0.198E+01 0.175E+02   0.714E-02 0.428E-01 -.169E+00
   0.210E+03 -.399E+02 -.166E+03   -.248E+03 0.419E+02 0.149E+03   0.376E+02 -.198E+01 0.175E+02   0.714E-02 -.428E-01 -.169E+00
   -.529E+02 -.133E+03 -.664E+03   0.589E+02 0.155E+03 0.689E+03   -.613E+01 -.214E+02 -.252E+02   -.197E-04 0.396E-01 -.112E+00
   -.529E+02 0.133E+03 -.664E+03   0.589E+02 -.155E+03 0.689E+03   -.613E+01 0.214E+02 -.252E+02   -.197E-04 -.396E-01 -.112E+00
   -.139E+03 0.223E+03 -.497E+03   0.158E+03 -.257E+03 0.500E+03   -.190E+02 0.339E+02 -.304E+01   0.670E-01 0.107E+00 -.385E+00
   -.139E+03 -.223E+03 -.497E+03   0.158E+03 0.257E+03 0.500E+03   -.190E+02 -.339E+02 -.304E+01   0.670E-01 -.107E+00 -.385E+00
   0.254E+03 0.225E+02 -.161E+03   -.293E+03 -.276E+02 0.135E+03   0.391E+02 0.505E+01 0.259E+02   -.360E-01 0.815E-01 -.292E+00
   0.254E+03 -.225E+02 -.161E+03   -.293E+03 0.276E+02 0.135E+03   0.391E+02 -.505E+01 0.259E+02   -.360E-01 -.815E-01 -.292E+00
   -.185E+03 -.505E+02 0.699E+02   0.216E+03 0.608E+02 -.111E+03   -.311E+02 -.102E+02 0.415E+02   -.117E-01 0.247E-01 -.176E+00
   -.185E+03 0.505E+02 0.699E+02   0.216E+03 -.608E+02 -.111E+03   -.311E+02 0.102E+02 0.415E+02   -.117E-01 -.247E-01 -.176E+00
   -.178E+03 -.473E+02 -.540E+02   0.209E+03 0.616E+02 0.205E+02   -.318E+02 -.143E+02 0.338E+02   0.276E-01 0.642E-01 -.242E+00
   -.178E+03 0.473E+02 -.540E+02   0.209E+03 -.616E+02 0.205E+02   -.318E+02 0.143E+02 0.338E+02   0.276E-01 -.642E-01 -.242E+00
   0.808E+02 0.126E-11 -.549E+03   -.577E+02 0.219E-11 0.558E+03   -.230E+02 0.000E+00 -.931E+01   -.156E+00 -.715E-12 -.467E+00
   0.315E+02 0.427E+02 -.129E+01   -.197E+02 -.604E+01 0.153E+02   -.118E+02 -.366E+02 -.138E+02   0.141E-01 -.132E-01 -.273E+00
   0.315E+02 -.427E+02 -.129E+01   -.197E+02 0.604E+01 0.153E+02   -.118E+02 0.366E+02 -.138E+02   0.141E-01 0.132E-01 -.273E+00
   -.806E+02 -.234E+02 -.748E+03   0.858E+02 0.391E+01 0.778E+03   -.514E+01 0.194E+02 -.303E+02   -.208E-01 0.837E-01 -.101E+00
   -.806E+02 0.234E+02 -.748E+03   0.858E+02 -.391E+01 0.778E+03   -.514E+01 -.194E+02 -.303E+02   -.208E-01 -.837E-01 -.101E+00
   -.360E+02 0.118E+03 -.696E+03   0.218E+02 -.893E+02 0.717E+03   0.142E+02 -.289E+02 -.203E+02   0.542E-01 0.146E+00 -.167E+00
   -.360E+02 -.118E+03 -.696E+03   0.218E+02 0.893E+02 0.717E+03   0.142E+02 0.289E+02 -.203E+02   0.542E-01 -.146E+00 -.167E+00
   -.236E+02 0.195E+02 0.150E+03   0.186E+02 -.148E+02 -.191E+03   0.506E+01 -.463E+01 0.409E+02   -.403E-01 -.146E-01 -.273E+00
   -.236E+02 -.195E+02 0.150E+03   0.186E+02 0.148E+02 -.191E+03   0.506E+01 0.463E+01 0.409E+02   -.403E-01 0.146E-01 -.273E+00
   -.563E+02 -.156E-11 0.463E+03   0.511E+02 0.380E-13 -.507E+03   0.537E+01 0.000E+00 0.439E+02   -.646E-01 0.302E-12 -.237E+00
   -.145E+03 -.200E+03 0.907E+03   0.160E+03 0.238E+03 -.933E+03   -.152E+02 -.379E+02 0.266E+02   0.109E-01 0.523E-01 -.376E-01
   -.145E+03 0.200E+03 0.907E+03   0.160E+03 -.238E+03 -.933E+03   -.152E+02 0.379E+02 0.266E+02   0.109E-01 -.523E-01 -.376E-01
   0.340E+01 0.323E+03 0.720E+03   0.378E+01 -.365E+03 -.723E+03   -.717E+01 0.414E+02 0.323E+01   -.372E-01 0.263E+00 -.133E+00
   0.340E+01 -.323E+03 0.720E+03   0.378E+01 0.365E+03 -.723E+03   -.717E+01 -.414E+02 0.323E+01   -.372E-01 -.263E+00 -.133E+00
   -.180E+03 -.105E+03 0.995E+03   0.213E+03 0.124E+03 -.103E+04   -.326E+02 -.194E+02 0.309E+02   -.196E+00 0.276E-01 0.831E-01
   -.180E+03 0.105E+03 0.995E+03   0.213E+03 -.124E+03 -.103E+04   -.326E+02 0.194E+02 0.309E+02   -.196E+00 -.276E-01 0.831E-01
   0.316E+03 -.173E+01 0.885E+03   -.361E+03 0.783E+01 -.904E+03   0.450E+02 -.608E+01 0.193E+02   0.216E+00 0.431E-01 0.140E-01
   0.316E+03 0.173E+01 0.885E+03   -.361E+03 -.783E+01 -.904E+03   0.450E+02 0.608E+01 0.193E+02   0.216E+00 -.431E-01 0.140E-01
   0.738E+02 0.177E+03 0.872E+03   -.954E+02 -.207E+03 -.899E+03   0.217E+02 0.296E+02 0.271E+02   -.836E-02 0.594E-01 -.254E-01
   0.738E+02 -.177E+03 0.872E+03   -.954E+02 0.207E+03 -.899E+03   0.217E+02 -.296E+02 0.271E+02   -.836E-02 -.594E-01 -.254E-01
   -.208E+03 0.210E+03 0.503E+03   0.239E+03 -.234E+03 -.489E+03   -.316E+02 0.231E+02 -.139E+02   0.605E-02 0.625E-01 -.126E+00
   -.208E+03 -.210E+03 0.503E+03   0.239E+03 0.234E+03 -.489E+03   -.316E+02 -.231E+02 -.139E+02   0.605E-02 -.625E-01 -.126E+00
   0.175E+02 -.134E+03 0.255E+03   -.138E+02 0.154E+03 -.222E+03   -.378E+01 -.196E+02 -.326E+02   -.318E-01 -.285E-01 -.420E+00
   0.175E+02 0.134E+03 0.255E+03   -.138E+02 -.154E+03 -.222E+03   -.378E+01 0.196E+02 -.326E+02   -.318E-01 0.285E-01 -.420E+00
   0.946E+02 -.674E+01 0.252E+03   -.111E+03 0.193E+02 -.224E+03   0.163E+02 -.126E+02 -.272E+02   -.171E-01 0.517E-01 -.173E+00
   0.946E+02 0.674E+01 0.252E+03   -.111E+03 -.193E+02 -.224E+03   0.163E+02 0.126E+02 -.272E+02   -.171E-01 -.517E-01 -.173E+00
   -.818E+01 -.906E-12 -.790E+03   -.179E+02 0.233E-11 0.768E+03   0.257E+02 0.000E+00 0.226E+02   0.256E+00 -.526E-14 -.155E+00
   0.572E+02 0.453E-12 -.855E+03   -.651E+02 0.771E-12 0.828E+03   0.778E+01 0.000E+00 0.279E+02   0.247E-01 -.498E-12 -.701E-02
   -.722E+02 0.501E-16 -.827E+03   0.493E+02 0.558E-12 0.796E+03   0.230E+02 0.000E+00 0.309E+02   -.343E-02 0.726E-13 -.685E-02
   0.145E+02 0.660E+02 0.245E+03   -.225E+02 -.504E+02 -.217E+03   0.794E+01 -.157E+02 -.281E+02   -.388E-01 0.734E-01 -.201E+00
   0.145E+02 -.660E+02 0.245E+03   -.225E+02 0.504E+02 -.217E+03   0.794E+01 0.157E+02 -.281E+02   -.388E-01 -.734E-01 -.201E+00
   0.103E+03 0.471E+02 -.783E+03   -.130E+03 -.472E+02 0.762E+03   0.267E+02 -.197E-02 0.211E+02   0.249E-01 0.901E-01 -.503E-01
   0.103E+03 -.471E+02 -.783E+03   -.130E+03 0.472E+02 0.762E+03   0.267E+02 0.197E-02 0.211E+02   0.249E-01 -.901E-01 -.503E-01
   0.400E+02 0.528E+01 -.782E+03   -.408E+02 0.205E+02 0.760E+03   0.945E+00 -.259E+02 0.224E+02   -.186E+00 0.256E+00 -.155E+00
   0.400E+02 -.528E+01 -.782E+03   -.408E+02 -.205E+02 0.760E+03   0.945E+00 0.259E+02 0.224E+02   -.186E+00 -.256E+00 -.155E+00
   -.144E+02 0.230E+02 0.362E+03   0.201E+02 0.394E+01 -.341E+03   -.579E+01 -.271E+02 -.210E+02   0.336E-01 0.932E-01 -.211E+00
   -.144E+02 -.230E+02 0.362E+03   0.201E+02 -.394E+01 -.341E+03   -.579E+01 0.271E+02 -.210E+02   0.336E-01 -.932E-01 -.211E+00
   0.508E+02 -.723E-12 -.416E+03   -.150E+02 0.127E-11 0.421E+03   -.359E+02 0.000E+00 -.463E+01   0.129E-01 0.427E-12 -.117E+00
   0.316E+02 -.314E-13 -.898E+00   -.323E+02 0.235E-12 -.478E+01   0.623E+00 0.000E+00 0.588E+01   -.122E-01 -.967E-13 -.663E-01
   0.785E+02 0.186E-12 -.116E+03   -.855E+02 0.185E-12 0.120E+03   0.701E+01 0.000E+00 -.306E+01   -.337E-01 -.140E-12 -.517E-01
   0.635E+02 0.268E+02 0.321E+02   -.703E+02 -.283E+02 -.341E+02   0.683E+01 0.149E+01 0.203E+01   0.652E-02 -.240E-02 -.453E-01
   0.635E+02 -.268E+02 0.321E+02   -.703E+02 0.283E+02 -.341E+02   0.683E+01 -.149E+01 0.203E+01   0.652E-02 0.240E-02 -.453E-01
   -.194E+02 0.859E+02 -.301E+01   0.231E+02 -.933E+02 0.308E+01   -.363E+01 0.741E+01 0.564E-01   0.903E-03 -.240E-03 -.489E-01
   -.194E+02 -.859E+02 -.301E+01   0.231E+02 0.933E+02 0.308E+01   -.363E+01 -.741E+01 0.564E-01   0.903E-03 0.240E-03 -.489E-01
   -.540E+02 -.393E+02 -.636E+02   0.595E+02 0.418E+02 0.596E+02   -.551E+01 -.244E+01 0.394E+01   -.312E-02 0.103E-01 -.198E-01
   -.540E+02 0.393E+02 -.636E+02   0.595E+02 -.418E+02 0.596E+02   -.551E+01 0.244E+01 0.394E+01   -.312E-02 -.103E-01 -.198E-01
   0.241E+02 -.425E+02 -.963E+02   -.303E+02 0.461E+02 0.946E+02   0.629E+01 -.366E+01 0.180E+01   -.413E-02 0.981E-02 -.177E-01
   0.241E+02 0.425E+02 -.963E+02   -.303E+02 -.461E+02 0.946E+02   0.629E+01 0.366E+01 0.180E+01   -.413E-02 -.981E-02 -.177E-01
   -.598E+02 0.372E+02 -.716E+02   0.669E+02 -.369E+02 0.687E+02   -.708E+01 -.300E+00 0.310E+01   0.346E-02 0.170E-01 -.290E-01
   -.598E+02 -.372E+02 -.716E+02   0.669E+02 0.369E+02 0.687E+02   -.708E+01 0.300E+00 0.310E+01   0.346E-02 -.170E-01 -.290E-01
   0.686E+01 0.920E+02 -.980E+02   -.986E+01 -.998E+02 0.972E+02   0.302E+01 0.778E+01 0.789E+00   0.110E-01 0.190E-01 -.326E-01
   0.686E+01 -.920E+02 -.980E+02   -.986E+01 0.998E+02 0.972E+02   0.302E+01 -.778E+01 0.789E+00   0.110E-01 -.190E-01 -.326E-01
   0.121E+02 0.686E+02 -.238E+02   -.133E+02 -.756E+02 0.276E+02   0.127E+01 0.701E+01 -.376E+01   -.593E-02 0.229E-03 -.480E-01
   0.121E+02 -.686E+02 -.238E+02   -.133E+02 0.756E+02 0.276E+02   0.127E+01 -.701E+01 -.376E+01   -.593E-02 -.229E-03 -.480E-01
   -.347E+02 -.509E+02 -.409E+02   0.382E+02 0.563E+02 0.463E+02   -.351E+01 -.548E+01 -.530E+01   -.619E-02 -.185E-02 -.418E-01
   -.347E+02 0.509E+02 -.409E+02   0.382E+02 -.563E+02 0.463E+02   -.351E+01 0.548E+01 -.530E+01   -.619E-02 0.185E-02 -.418E-01
   0.550E+02 0.974E-13 0.196E+01   -.614E+02 0.522E-14 0.315E+01   0.647E+01 0.000E+00 -.512E+01   -.107E-01 0.350E-13 -.455E-01
   -.754E+02 -.117E-12 0.285E+02   0.827E+02 0.709E-14 -.247E+02   -.732E+01 0.000E+00 -.374E+01   -.554E-02 0.489E-13 -.388E-01
   0.148E+01 0.269E-12 -.215E+03   -.193E+01 0.200E-12 0.223E+03   0.340E+00 0.000E+00 -.832E+01   0.327E-01 -.387E-13 0.447E-01
   -.814E+02 -.286E-12 -.106E+03   0.890E+02 0.244E-12 0.104E+03   -.756E+01 0.000E+00 0.202E+01   0.414E-01 -.164E-13 -.231E-01
   0.846E+02 0.214E-12 -.138E+03   -.911E+02 0.318E-12 0.143E+03   0.650E+01 0.000E+00 -.530E+01   0.196E-02 0.555E-13 -.147E-01
   0.120E+02 -.150E-12 -.218E+03   -.145E+02 0.629E-13 0.226E+03   0.262E+01 0.000E+00 -.807E+01   -.618E-03 0.386E-13 0.503E-02
   0.972E+00 0.186E-13 -.225E+03   -.368E+00 0.914E-13 0.233E+03   -.667E+00 0.000E+00 -.822E+01   0.274E-02 -.243E-13 0.515E-02
   -.966E+02 0.354E-14 -.136E+03   0.105E+03 0.136E-12 0.136E+03   -.845E+01 0.000E+00 0.459E+00   -.306E-02 0.442E-13 -.118E-02
   -.324E+02 0.117E+02 0.693E+02   0.375E+02 -.106E+02 -.713E+02   -.508E+01 -.100E+01 0.194E+01   -.599E-02 0.112E-01 -.317E-01
   -.324E+02 -.117E+02 0.693E+02   0.375E+02 0.106E+02 -.713E+02   -.508E+01 0.100E+01 0.194E+01   -.599E-02 -.112E-01 -.317E-01
   0.232E+02 0.605E+02 0.112E+03   -.260E+02 -.661E+02 -.116E+03   0.285E+01 0.564E+01 0.436E+01   -.340E-02 0.131E-01 -.274E-01
   0.232E+02 -.605E+02 0.112E+03   -.260E+02 0.661E+02 -.116E+03   0.285E+01 -.564E+01 0.436E+01   -.340E-02 -.131E-01 -.274E-01
   -.383E+02 0.636E+02 -.185E+03   0.426E+02 -.696E+02 0.188E+03   -.437E+01 0.605E+01 -.374E+01   0.597E-02 0.166E-01 -.513E-02
   -.383E+02 -.636E+02 -.185E+03   0.426E+02 0.696E+02 0.188E+03   -.437E+01 -.605E+01 -.374E+01   0.597E-02 -.166E-01 -.513E-02
   0.817E+01 -.340E+02 -.162E+03   -.685E+01 0.400E+02 0.165E+03   -.124E+01 -.601E+01 -.262E+01   0.349E-02 0.815E-02 -.475E-02
   0.817E+01 0.340E+02 -.162E+03   -.685E+01 -.400E+02 0.165E+03   -.124E+01 0.601E+01 -.262E+01   0.349E-02 -.815E-02 -.475E-02
   0.603E+02 0.529E+02 -.128E+03   -.660E+02 -.585E+02 0.128E+03   0.564E+01 0.543E+01 0.711E-01   -.324E-01 0.216E-01 -.198E-01
   0.603E+02 -.529E+02 -.128E+03   -.660E+02 0.585E+02 0.128E+03   0.564E+01 -.543E+01 0.711E-01   -.324E-01 -.216E-01 -.198E-01
   -.469E+02 0.168E+02 -.204E+03   0.521E+02 -.182E+02 0.211E+03   -.517E+01 0.139E+01 -.651E+01   -.127E-01 0.403E-01 0.118E-01
   -.469E+02 -.168E+02 -.204E+03   0.521E+02 0.182E+02 0.211E+03   -.517E+01 -.139E+01 -.651E+01   -.127E-01 -.403E-01 0.118E-01
   -.217E+02 0.780E+02 0.792E+02   0.246E+02 -.852E+02 -.803E+02   -.291E+01 0.726E+01 0.969E+00   0.260E-02 0.132E-01 -.282E-01
   -.217E+02 -.780E+02 0.792E+02   0.246E+02 0.852E+02 -.803E+02   -.291E+01 -.726E+01 0.969E+00   0.260E-02 -.132E-01 -.282E-01
   0.284E+02 0.335E+01 0.125E+03   -.336E+02 -.362E+01 -.129E+03   0.526E+01 0.216E+00 0.411E+01   0.691E-02 0.155E-01 -.286E-01
   0.284E+02 -.335E+01 0.125E+03   -.336E+02 0.362E+01 -.129E+03   0.526E+01 -.216E+00 0.411E+01   0.691E-02 -.155E-01 -.286E-01
   -.128E+02 -.106E-12 -.399E+02   0.151E+02 0.618E-13 0.447E+02   -.218E+01 0.000E+00 -.475E+01   0.312E-02 0.123E-12 -.249E-01
   0.464E+02 0.673E-13 0.236E+02   -.501E+02 0.213E-12 -.311E+02   0.380E+01 0.000E+00 0.730E+01   0.188E-02 0.122E-12 -.223E-01
 -----------------------------------------------------------------------------------------------
   -.857E+00 0.463E-11 -.210E+03   0.104E-11 -.610E-12 -.394E-11   0.137E+01 0.000E+00 0.226E+03   -.519E+00 0.167E-11 -.163E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.41241      8.02780      1.52612        -0.002965      0.000000     -0.049455
      4.30309      8.02780      5.40862         0.012206      0.000000     -0.020938
      5.47931     12.95963      4.27150        -0.007634     -0.032479     -0.075182
      5.47931      3.09597      4.27150        -0.007634      0.032479     -0.075182
      1.00213      0.00000      4.68259         0.105965      0.000000      0.138451
      2.08793      0.00000     -0.30075         0.038957      0.000000     -0.017315
      3.03521      5.62596      1.08358        -0.024992     -0.015207      0.055344
      3.03521     10.42964      1.08358        -0.024992      0.015207      0.055344
      9.53518     11.86835      2.79648         0.004625      0.035994     -0.031795
      9.53518      4.18725      2.79648         0.004625     -0.035994     -0.031795
      1.16936     11.86162      8.47379        -0.003737     -0.005089      0.054688
      1.16936      4.19398      8.47379        -0.003737      0.005089      0.054688
      7.66969      0.00000      9.23952         0.098409      0.000000     -0.260671
      3.19531      8.02780      8.92928        -0.014455      0.000000      0.060341
      5.28595     12.93912      7.99300        -0.068312     -0.095292     -0.027924
      5.28595      3.11648      7.99300        -0.068312      0.095292     -0.027924
      8.40764     13.44290      7.29415         0.099623      0.079758     -0.035487
      8.40764      2.61270      7.29415         0.099623     -0.079758     -0.035487
      3.49748     10.84415      7.55926        -0.054952      0.002397      0.011270
      3.49748      5.21145      7.55926        -0.054952     -0.002397      0.011270
      9.42738      5.59783      0.52298         0.032536     -0.061003      0.041152
      9.42738     10.45777      0.52298         0.032536      0.061003      0.041152
      4.49190      2.71891      1.17295         0.076976     -0.107872      0.050081
      4.49190     13.33669      1.17295         0.076976      0.107872      0.050081
      1.06922      8.02780      5.37821         0.024489      0.000000      0.011615
      8.19796      8.02780      9.85161         0.091163      0.000000      0.032153
      3.55187     14.34185      7.02089         0.140952      0.030890      0.091051
      3.55187      1.71375      7.02089         0.140952     -0.030890      0.091051
      6.79061      0.00000      4.71810        -0.120766      0.000000     -0.146078
     -0.14375      0.00000      1.94578        -0.095504      0.000000      0.008923
      5.58835      6.12968      3.60195         0.006502     -0.050233     -0.038110
      5.58835      9.92592      3.60195         0.006502      0.050233     -0.038110
      3.37582     11.61122      8.85433         0.015071      0.093125      0.033330
      3.37582      4.44438      8.85433         0.015071     -0.093125      0.033330
      8.84314     12.15170      7.96342         0.015612     -0.225876     -0.038795
      8.84314      3.90390      7.96342         0.015612      0.225876     -0.038795
      6.96722     13.33011      6.94731        -0.002941      0.091283      0.045168
      6.96722      2.72549      6.94731        -0.002941     -0.091283      0.045168
      8.55356     14.49741      8.38904        -0.172378      0.302404      0.166828
      8.55356      1.55819      8.38904        -0.172378     -0.302404      0.166828
      3.95933      9.45399      7.86835        -0.001847     -0.161904      0.014443
      3.95933      6.60161      7.86835        -0.001847      0.161904      0.014443
      2.12903     10.84343      6.97089         0.054323      0.040321     -0.002435
      2.12903      5.21217      6.97089         0.054323     -0.040321     -0.002435
      9.27146     13.77258      6.18708        -0.089057      0.115829     -0.072654
      9.27146      2.28302      6.18708        -0.089057     -0.115829     -0.072654
      4.52598     11.45042      6.70298        -0.005132      0.137449      0.013782
      4.52598      4.60518      6.70298        -0.005132     -0.137449      0.013782
      1.32882      8.02780      8.33178        -0.034123      0.000000     -0.204766
      8.37927     10.88878      4.36122         0.001252      0.015106      0.009570
      8.37927      5.16682      4.36122         0.001252     -0.015106      0.009570
      1.44466     13.78836      9.10175         0.022705     -0.025709     -0.055403
      1.44466      2.26724      9.10175         0.022705      0.025709     -0.055403
      6.42101     11.30708      8.91983         0.045847      0.025450     -0.037897
      6.42101      4.74852      8.91983         0.045847     -0.025450     -0.037897
      1.58335     10.98558      3.92067         0.021736      0.048764      0.055351
      1.58335      5.07002      3.92067         0.021736     -0.048764      0.055351
      2.89891      8.02780      2.37287         0.055512      0.000000     -0.020941
      4.86510      3.92203      0.41891        -0.005251      0.002255      0.052082
      4.86510     12.13357      0.41891        -0.005251     -0.002255      0.052082
      0.09040      4.11843      0.76744        -0.005707     -0.132550      0.002718
      0.09040     11.93717      0.76744        -0.005707      0.132550      0.002718
      0.87344      6.15198     -0.33652         0.104543      0.132324     -0.075592
      0.87344      9.90362     -0.33652         0.104543     -0.132324     -0.075592
      8.07716      5.84622      0.01212        -0.114241      0.028655     -0.021652
      8.07716     10.20938      0.01212        -0.114241     -0.028655     -0.021652
      3.74193      1.76067      0.35059        -0.039702     -0.087729      0.089203
      3.74193     14.29493      0.35059        -0.039702      0.087729      0.089203
      5.70639      2.08299      1.79308        -0.055454      0.060695      0.022503
      5.70639     13.97261      1.79308        -0.055454     -0.060695      0.022503
      9.53923      6.15715      1.96334        -0.073530      0.018212     -0.016562
      9.53923      9.89845      1.96334        -0.073530     -0.018212     -0.016562
      3.59911      3.13828      2.37080         0.006147      0.058507      0.044222
      3.59911     12.91732      2.37080         0.006147     -0.058507      0.044222
      4.68463      8.02780     10.39953        -0.054468      0.000000     -0.095806
      6.29916      0.00000     10.66874        -0.061656      0.000000      0.214500
     -0.47365      0.00000     10.78390        -0.007704      0.000000     -0.052445
      1.25850      2.51698      3.10230        -0.093629     -0.078683     -0.031807
      1.25850     13.53862      3.10230        -0.093629      0.078683     -0.031807
      5.51644     13.67501      9.88542         0.004531     -0.067113     -0.009771
      5.51644      2.38059      9.88542         0.004531      0.067113     -0.009771
      0.69137     10.59455     10.01038        -0.037899      0.135488     -0.109592
      0.69137      5.46105     10.01038        -0.037899     -0.135488     -0.109592
      7.96521      2.77660      2.81171        -0.047060     -0.140997     -0.093742
      7.96521     13.27900      2.81171        -0.047060      0.140997     -0.093742
      5.91519      0.00000      8.13720        -0.137786      0.000000     -0.023415
      1.21215      8.02780      7.29549        -0.001777      0.000000      0.137071
      0.41968      8.02780      8.72785         0.027241      0.000000      0.050903
      7.44257     10.67005      4.07738        -0.008297     -0.036557     -0.021711
      7.44257      5.38555      4.07738        -0.008297      0.036557     -0.021711
      8.79728     10.00548      4.35094         0.044744     -0.002539      0.057353
      8.79728      6.05012      4.35094         0.044744      0.002539      0.057353
      2.19726     14.13651      8.53297        -0.051868     -0.006766     -0.008763
      2.19726      1.91909      8.53297        -0.051868      0.006766     -0.008763
      0.61758     14.28134      8.84066         0.030064     -0.072923      0.048288
      0.61758      1.77426      8.84066         0.030064      0.072923      0.048288
      7.32752     11.32568      8.51274        -0.008800      0.053363      0.099399
      7.32752      4.72992      8.51274        -0.008800     -0.053363      0.099399
      6.08343     10.39951      8.81680        -0.003664      0.001457     -0.038568
      6.08343      5.65609      8.81680        -0.003664     -0.001457     -0.038568
      1.43260     10.14227      4.40315         0.031260      0.025636     -0.028520
      1.43260      5.91333      4.40315         0.031260     -0.025636     -0.028520
      1.98646     11.60257      4.55591         0.007057     -0.082715     -0.013092
      1.98646      4.45303      4.55591         0.007057      0.082715     -0.013092
      2.16210      8.02780      3.01412         0.034425      0.000000     -0.070859
      3.74554      8.02780      2.85755        -0.001538      0.000000     -0.001213
      4.65715      8.02780     11.37427        -0.095938      0.000000      0.023442
      5.64608      8.02780     10.15635         0.095437      0.000000     -0.030942
      5.15550      0.00000      8.74918        -0.031376      0.000000     -0.055098
     -0.75059      0.00000     11.71422         0.110888      0.000000     -0.026192
      6.39118      0.00000     11.63393        -0.031150      0.000000     -0.078693
      0.49902      0.00000     10.75544        -0.004033      0.000000      0.000598
      2.22031      2.70210      2.72544        -0.030856      0.088903     -0.035572
      2.22031     13.35350      2.72544        -0.030856     -0.088903     -0.035572
      0.89911      1.78589      2.53838         0.022675      0.077357     -0.014163
      0.89911     14.26971      2.53838         0.022675     -0.077357     -0.014163
      6.04054     12.98776     10.33647        -0.061723      0.062750      0.101405
      6.04054      3.06784     10.33647        -0.061723     -0.062750      0.101405
      5.73508     14.58339     10.28768         0.096379     -0.019770     -0.055305
      5.73508      1.47221     10.28768         0.096379      0.019770     -0.055305
     -0.01157      9.89611     10.01524        -0.128207     -0.131479     -0.036493
     -0.01157      6.15949     10.01524        -0.128207      0.131479     -0.036493
      1.28070     10.41673     10.76151         0.062130     -0.019428      0.093032
      1.28070      5.63887     10.76151         0.062130      0.019428      0.093032
      8.32972      1.86771      2.68816         0.003340      0.111017     -0.054412
      8.32972     14.18789      2.68816         0.003340     -0.111017     -0.054412
      7.15342      2.73338      2.18891         0.094824     -0.019585      0.095294
      7.15342     13.32222      2.18891         0.094824      0.019585      0.095294
      7.31590      0.00000      5.88596         0.103354      0.000000      0.075803
      5.46219      0.00000      7.26608         0.200024      0.000000     -0.132085
 -----------------------------------------------------------------------------------
    total drift:                               -0.005135      0.000000     -0.001479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.8248830580 eV

  energy  without entropy=     -670.7879739861  energy(sigma->0) =     -670.80642852
 
 d Force = 0.4325838E-01[ 0.250E-01, 0.615E-01]  d Energy = 0.4371556E-01-0.457E-03
 d Force =-0.1436611E+02[-0.143E+02,-0.145E+02]  d Ewald  =-0.1436603E+02-0.762E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.043716  1 .order   -0.043258   -0.061483   -0.025033
  (g-gl).g = 0.234E+00      g.g   = 0.225E+00  gl.gl    = 0.198E+00
 g(Force)  = 0.225E+00   g(Stress)= 0.000E+00 ortho     =-0.343E-03
 gamma     =   1.18569
 trial     =   0.27340
 opt step  =   0.46117  (harmonic =   0.46117) maximal distance =0.03477143
 next E    =  -670.833022   (d E  =  -0.05185)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8648452E-02  (-0.8251083E+00)
 number of electron     559.9999997 magnetization 
 augmentation part       34.6567763 magnetization 

  free energy =  -0.662626833685E+03  energy without entropy=  -0.662595539649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2472781E-01  (-0.2336472E-01)
 number of electron     559.9999997 magnetization 
 augmentation part       34.5833773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5711
  0.5711

  free energy =  -0.662651561493E+03  energy without entropy=  -0.662607049548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8753697E-02  (-0.9927840E-02)
 number of electron     559.9999997 magnetization 
 augmentation part       34.7185841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5800
  0.9359  0.2241

  free energy =  -0.662660315190E+03  energy without entropy=  -0.662651321590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.6746962E-02  (-0.1279816E-02)
 number of electron     559.9999996 magnetization 
 augmentation part       34.6080915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4914
  1.0424  0.2759  0.1559

  free energy =  -0.662653568228E+03  energy without entropy=  -0.662612626599E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.7924941E-02  (-0.1977510E-02)
 number of electron     559.9999997 magnetization 
 augmentation part       34.6699869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  1.7082  0.9376  0.3500  0.1425

  free energy =  -0.662645643287E+03  energy without entropy=  -0.662619616205E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.3856500E-03  (-0.1411324E-02)
 number of electron     559.9999997 magnetization 
 augmentation part       34.6093233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8570
  2.1749  1.0189  0.4751  0.4751  0.1410

  free energy =  -0.662646028937E+03  energy without entropy=  -0.662604822335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1918486E-02  (-0.1047669E-02)
 number of electron     559.9999997 magnetization 
 augmentation part       34.6529531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8875
  2.3759  0.9281  0.9281  0.4760  0.4760  0.1409

  free energy =  -0.662644110451E+03  energy without entropy=  -0.662612522848E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.6973830E-04  (-0.1107105E-03)
 number of electron     559.9999997 magnetization 
 augmentation part       34.6529531 magnetization 

  free energy =  -0.662644040712E+03  energy without entropy=  -0.662609508859E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1654       2 -39.0436       3 -38.2887       4 -38.2887       5 -39.3587
       6 -37.6469       7 -36.9188       8 -36.9188       9 -41.5746      10 -41.5746
      11 -44.8082      12 -44.8082      13 -44.5579      14 -45.1224      15 -44.4960
      16 -44.4960      17 -99.8208      18 -99.8208      19-100.0824      20-100.0824
      21 -95.7520      22 -95.7520      23 -95.8459      24 -95.8459      25 -97.1259
      26 -98.1525      27 -98.0038      28 -98.0038      29 -99.2669      30 -96.1529
      31 -95.8260      32 -95.8260      33 -79.6053      34 -79.6053      35 -79.5895
      36 -79.5895      37 -79.5742      38 -79.5742      39 -79.6423      40 -79.6423
      41 -79.9837      42 -79.9837      43 -79.6466      44 -79.6466      45 -78.9742
      46 -78.9742      47 -79.5406      48 -79.5406      49 -79.9557      50 -77.9991
      51 -77.9991      52 -80.1430      53 -80.1430      54 -80.2880      55 -80.2880
      56 -78.4668      57 -78.4668      58 -77.7747      59 -75.2452      60 -75.2452
      61 -75.5559      62 -75.5559      63 -75.3226      64 -75.3226      65 -75.3282
      66 -75.3282      67 -75.4567      68 -75.4567      69 -75.5725      70 -75.5725
      71 -75.6282      72 -75.6282      73 -75.7640      74 -75.7640      75 -81.5625
      76 -79.3047      77 -81.5601      78 -77.3002      79 -77.3002      80 -80.3085
      81 -80.3085      82 -81.1720      83 -81.1720      84 -77.3900      85 -77.3900
      86 -80.6721      87 -42.2366      88 -43.3721      89 -41.1109      90 -41.1109
      91 -41.9404      92 -41.9404      93 -43.2051      94 -43.2051      95 -43.5106
      96 -43.5106      97 -43.4917      98 -43.4917      99 -44.1476     100 -44.1476
     101 -42.0412     102 -42.0412     103 -42.3998     104 -42.3998     105 -41.6656
     106 -41.7968     107 -45.2654     108 -44.7057     109 -44.4443     110 -45.4303
     111 -44.0253     112 -45.2796     113 -39.6080     114 -39.6080     115 -41.0197
     116 -41.0197     117 -44.2919     118 -44.2919     119 -43.1386     120 -43.1386
     121 -44.2416     122 -44.2416     123 -45.0624     124 -45.0624     125 -41.0915
     126 -41.0915     127 -40.0993     128 -40.0993     129 -42.9467     130 -44.0589
 
 
 
 E-fermi :  -1.6415     XC(G=0):  -4.2131     alpha+bet : -3.1975

 Fermi energy:        -1.6415110617

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0595      2.00000
      2     -31.7838      2.00000
      3     -31.0194      2.00000
      4     -31.0193      2.00000
      5     -30.3673      2.00000
      6     -29.8830      2.00000
      7     -29.6586      2.00000
      8     -29.6571      2.00000
      9     -28.5988      2.00000
     10     -28.5918      2.00000
     11     -28.1995      2.00000
     12     -28.1938      2.00000
     13     -26.1884      2.00000
     14     -26.0763      2.00000
     15     -25.7467      2.00000
     16     -25.7421      2.00000
     17     -25.4270      2.00000
     18     -25.0356      2.00000
     19     -25.0236      2.00000
     20     -24.8400      2.00000
     21     -24.8113      2.00000
     22     -24.7678      2.00000
     23     -24.7621      2.00000
     24     -24.5906      2.00000
     25     -24.5575      2.00000
     26     -24.4527      2.00000
     27     -24.3962      2.00000
     28     -24.3036      2.00000
     29     -24.2055      2.00000
     30     -24.2049      2.00000
     31     -24.1644      2.00000
     32     -24.1634      2.00000
     33     -24.1467      2.00000
     34     -24.1463      2.00000
     35     -24.0524      2.00000
     36     -24.0511      2.00000
     37     -23.9689      2.00000
     38     -23.9672      2.00000
     39     -23.9022      2.00000
     40     -23.8615      2.00000
     41     -23.3030      2.00000
     42     -23.1689      2.00000
     43     -23.1671      2.00000
     44     -22.6591      2.00000
     45     -22.6586      2.00000
     46     -22.4822      2.00000
     47     -22.0034      2.00000
     48     -21.9991      2.00000
     49     -21.7819      2.00000
     50     -21.7800      2.00000
     51     -20.1882      2.00000
     52     -20.1841      2.00000
     53     -20.1418      2.00000
     54     -20.1375      2.00000
     55     -20.0748      2.00000
     56     -20.0741      2.00000
     57     -19.9848      2.00000
     58     -19.9833      2.00000
     59     -19.8505      2.00000
     60     -19.8492      2.00000
     61     -19.7128      2.00000
     62     -19.7057      2.00000
     63     -19.3917      2.00000
     64     -17.7005      2.00000
     65     -17.5805      2.00000
     66     -17.5616      2.00000
     67     -16.6856      2.00000
     68     -15.9542      2.00000
     69     -15.7237      2.00000
     70     -15.6309      2.00000
     71     -15.5983      2.00000
     72     -15.4954      2.00000
     73     -15.3561      2.00000
     74     -15.3282      2.00000
     75     -15.0569      2.00000
     76     -15.0455      2.00000
     77     -14.6095      2.00000
     78     -14.5925      2.00000
     79     -14.5218      2.00000
     80     -14.5164      2.00000
     81     -14.4838      2.00000
     82     -14.4779      2.00000
     83     -14.2630      2.00000
     84     -14.2371      2.00000
     85     -14.1013      2.00000
     86     -14.0779      2.00000
     87     -13.9627      2.00000
     88     -13.9358      2.00000
     89     -13.8706      2.00000
     90     -13.8493      2.00000
     91     -13.8381      2.00000
     92     -13.5935      2.00000
     93     -13.5652      2.00000
     94     -13.4690      2.00000
     95     -13.4331      2.00000
     96     -13.3792      2.00000
     97     -13.3283      2.00000
     98     -13.2628      2.00000
     99     -13.2543      2.00000
    100     -13.1936      2.00000
    101     -13.1727      2.00000
    102     -13.1716      2.00000
    103     -13.1053      2.00000
    104     -13.1024      2.00000
    105     -12.9391      2.00000
    106     -12.9141      2.00000
    107     -12.6656      2.00000
    108     -12.6239      2.00000
    109     -12.6039      2.00000
    110     -12.2530      2.00000
    111     -12.1024      2.00000
    112     -11.9584      2.00000
    113     -11.8200      2.00000
    114     -11.6679      2.00000
    115     -11.6515      2.00000
    116     -11.5998      2.00000
    117     -11.5419      2.00000
    118     -11.5013      2.00000
    119     -11.3120      2.00000
    120     -11.2897      2.00000
    121     -11.1630      2.00000
    122     -11.1609      2.00000
    123     -11.1126      2.00000
    124     -10.9989      2.00000
    125     -10.8478      2.00000
    126     -10.7780      2.00000
    127     -10.7430      2.00000
    128     -10.6329      2.00000
    129     -10.6181      2.00000
    130     -10.5812      2.00000
    131     -10.5474      2.00000
    132     -10.4888      2.00000
    133     -10.3012      2.00000
    134     -10.2332      2.00000
    135     -10.2322      2.00000
    136     -10.1704      2.00000
    137     -10.0535      2.00000
    138      -9.9874      2.00000
    139      -9.8726      2.00000
    140      -9.6488      2.00000
    141      -9.6290      2.00000
    142      -9.6240      2.00000
    143      -9.6128      2.00000
    144      -9.5517      2.00000
    145      -9.5130      2.00000
    146      -9.4913      2.00000
    147      -9.4004      2.00000
    148      -9.2507      2.00000
    149      -9.1318      2.00000
    150      -9.0935      2.00000
    151      -9.0926      2.00000
    152      -8.7759      2.00000
    153      -8.7053      2.00000
    154      -8.6525      2.00000
    155      -8.6115      2.00000
    156      -8.5035      2.00000
    157      -8.4064      2.00000
    158      -8.3732      2.00000
    159      -8.3015      2.00000
    160      -8.2889      2.00000
    161      -8.2271      2.00000
    162      -8.1931      2.00000
    163      -8.0811      2.00000
    164      -8.0737      2.00000
    165      -7.9903      2.00000
    166      -7.9897      2.00000
    167      -7.9513      2.00000
    168      -7.9473      2.00000
    169      -7.9074      2.00000
    170      -7.8853      2.00000
    171      -7.8851      2.00000
    172      -7.8304      2.00000
    173      -7.8037      2.00000
    174      -7.7336      2.00000
    175      -7.6972      2.00000
    176      -7.6660      2.00000
    177      -7.6502      2.00000
    178      -7.5477      2.00000
    179      -7.5445      2.00000
    180      -7.4796      2.00000
    181      -7.3896      2.00000
    182      -7.3594      2.00000
    183      -7.3188      2.00000
    184      -7.2833      2.00000
    185      -7.2580      2.00000
    186      -7.2454      2.00000
    187      -7.2040      2.00000
    188      -7.1229      2.00000
    189      -7.1225      2.00000
    190      -7.1012      2.00000
    191      -7.0481      2.00000
    192      -7.0213      2.00000
    193      -6.9408      2.00000
    194      -6.9348      2.00000
    195      -6.9203      2.00000
    196      -6.8411      2.00000
    197      -6.8263      2.00000
    198      -6.7966      2.00000
    199      -6.7101      2.00000
    200      -6.6676      2.00000
    201      -6.6532      2.00000
    202      -6.5767      2.00000
    203      -6.5141      2.00000
    204      -6.4555      2.00000
    205      -6.4231      2.00000
    206      -6.3649      2.00000
    207      -6.3358      2.00000
    208      -6.3209      2.00000
    209      -6.2557      2.00000
    210      -6.2530      2.00000
    211      -6.2011      2.00000
    212      -6.1682      2.00000
    213      -6.1630      2.00000
    214      -6.1140      2.00000
    215      -6.0784      2.00000
    216      -6.0730      2.00000
    217      -5.9552      2.00000
    218      -5.8913      2.00000
    219      -5.8780      2.00000
    220      -5.8083      2.00000
    221      -5.7958      2.00000
    222      -5.7331      2.00000
    223      -5.6998      2.00000
    224      -5.6496      2.00000
    225      -5.6186      2.00000
    226      -5.5844      2.00000
    227      -5.5113      2.00000
    228      -5.4840      2.00000
    229      -5.2124      2.00000
    230      -5.1877      2.00000
    231      -5.0240      2.00000
    232      -5.0177      2.00000
    233      -4.9979      2.00000
    234      -4.9808      2.00000
    235      -4.7671      2.00000
    236      -4.7544      2.00000
    237      -4.6229      2.00000
    238      -4.6209      2.00000
    239      -4.5627      2.00000
    240      -4.5249      2.00000
    241      -4.5106      2.00000
    242      -4.2010      2.00000
    243      -4.1668      2.00000
    244      -4.1570      2.00000
    245      -4.1208      2.00000
    246      -4.0652      2.00000
    247      -4.0162      2.00000
    248      -3.9601      2.00000
    249      -3.9363      2.00000
    250      -3.9036      2.00000
    251      -3.8878      2.00000
    252      -3.8876      2.00000
    253      -3.8737      2.00000
    254      -3.7690      2.00000
    255      -3.7690      2.00000
    256      -3.7525      2.00000
    257      -3.6678      2.00000
    258      -3.6643      2.00000
    259      -3.6568      2.00000
    260      -3.6428      2.00000
    261      -3.6069      2.00000
    262      -3.5875      2.00000
    263      -3.5775      2.00000
    264      -3.5367      2.00000
    265      -3.5149      2.00000
    266      -3.5087      2.00000
    267      -3.4043      2.00000
    268      -3.2849      2.00000
    269      -2.1799      2.00000
    270      -2.1210      2.00000
    271      -2.1050      2.00000
    272      -2.0789      2.00000
    273      -1.9600      2.00000
    274      -1.9448      2.00000
    275      -1.8410      2.00000
    276      -1.8210      2.00000
    277      -1.7847      1.99995
    278      -1.7208      1.97507
    279      -1.7199      1.97336
    280      -1.6764      1.67591
    281      -1.6288      0.71967
    282      -1.0293      0.00000
    283      -0.2250      0.00000
    284       0.1433      0.00000
    285       0.2353      0.00000
    286       0.5332      0.00000
    287       0.6696      0.00000
    288       0.6746      0.00000
    289       0.7190      0.00000
    290       1.0285      0.00000
    291       1.1864      0.00000
    292       1.4015      0.00000
    293       1.5451      0.00000
    294       1.5745      0.00000
    295       1.6617      0.00000
    296       1.8675      0.00000
    297       1.9379      0.00000
    298       2.0141      0.00000
    299       2.0580      0.00000
    300       2.1256      0.00000
    301       2.2402      0.00000
    302       2.2687      0.00000
    303       2.3044      0.00000
    304       2.3574      0.00000
    305       2.4154      0.00000
    306       2.5182      0.00000
    307       2.5350      0.00000
    308       2.5966      0.00000
    309       2.6207      0.00000
    310       2.6875      0.00000
    311       2.7358      0.00000
    312       2.7494      0.00000
    313       2.8205      0.00000
    314       2.8494      0.00000
    315       2.9311      0.00000
    316       2.9928      0.00000
    317       2.9951      0.00000
    318       3.0487      0.00000
    319       3.0918      0.00000
    320       3.1027      0.00000
    321       3.1474      0.00000
    322       3.1969      0.00000
    323       3.2067      0.00000
    324       3.2560      0.00000
    325       3.2753      0.00000
    326       3.3093      0.00000
    327       3.3616      0.00000
    328       3.4500      0.00000
    329       3.4797      0.00000
    330       3.4981      0.00000
    331       3.5462      0.00000
    332       3.5750      0.00000
    333       3.6040      0.00000
    334       3.6283      0.00000
    335       3.6747      0.00000
    336       3.7095      0.00000
    337       3.7116      0.00000
    338       3.7708      0.00000
    339       3.7962      0.00000
    340       3.8416      0.00000
    341       3.8581      0.00000
    342       3.8927      0.00000
    343       3.9131      0.00000
    344       3.9577      0.00000
    345       3.9870      0.00000
    346       4.0311      0.00000
    347       4.0811      0.00000
    348       4.0950      0.00000
    349       4.1248      0.00000
    350       4.1716      0.00000
    351       4.1947      0.00000
    352       4.2174      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0595      2.00000
      2     -31.7838      2.00000
      3     -31.0194      2.00000
      4     -31.0193      2.00000
      5     -30.3673      2.00000
      6     -29.8830      2.00000
      7     -29.6586      2.00000
      8     -29.6571      2.00000
      9     -28.5987      2.00000
     10     -28.5917      2.00000
     11     -28.1997      2.00000
     12     -28.1940      2.00000
     13     -26.1884      2.00000
     14     -26.0763      2.00000
     15     -25.7467      2.00000
     16     -25.7421      2.00000
     17     -25.4270      2.00000
     18     -25.0358      2.00000
     19     -25.0238      2.00000
     20     -24.8383      2.00000
     21     -24.8085      2.00000
     22     -24.7708      2.00000
     23     -24.7658      2.00000
     24     -24.5889      2.00000
     25     -24.5559      2.00000
     26     -24.4520      2.00000
     27     -24.3955      2.00000
     28     -24.3035      2.00000
     29     -24.2055      2.00000
     30     -24.2050      2.00000
     31     -24.1641      2.00000
     32     -24.1631      2.00000
     33     -24.1481      2.00000
     34     -24.1478      2.00000
     35     -24.0505      2.00000
     36     -24.0492      2.00000
     37     -23.9706      2.00000
     38     -23.9689      2.00000
     39     -23.9019      2.00000
     40     -23.8613      2.00000
     41     -23.3030      2.00000
     42     -23.1689      2.00000
     43     -23.1672      2.00000
     44     -22.6591      2.00000
     45     -22.6586      2.00000
     46     -22.4821      2.00000
     47     -22.0178      2.00000
     48     -22.0133      2.00000
     49     -21.7653      2.00000
     50     -21.7636      2.00000
     51     -20.1881      2.00000
     52     -20.1841      2.00000
     53     -20.1406      2.00000
     54     -20.1364      2.00000
     55     -20.0745      2.00000
     56     -20.0739      2.00000
     57     -19.9833      2.00000
     58     -19.9819      2.00000
     59     -19.8569      2.00000
     60     -19.8553      2.00000
     61     -19.7128      2.00000
     62     -19.7057      2.00000
     63     -19.3917      2.00000
     64     -17.7012      2.00000
     65     -17.5803      2.00000
     66     -17.5622      2.00000
     67     -16.6854      2.00000
     68     -15.9540      2.00000
     69     -15.7244      2.00000
     70     -15.6308      2.00000
     71     -15.5982      2.00000
     72     -15.4956      2.00000
     73     -15.3566      2.00000
     74     -15.3283      2.00000
     75     -15.0568      2.00000
     76     -15.0442      2.00000
     77     -14.6052      2.00000
     78     -14.5902      2.00000
     79     -14.5207      2.00000
     80     -14.5152      2.00000
     81     -14.4841      2.00000
     82     -14.4782      2.00000
     83     -14.2510      2.00000
     84     -14.2462      2.00000
     85     -14.0868      2.00000
     86     -14.0801      2.00000
     87     -13.9751      2.00000
     88     -13.9357      2.00000
     89     -13.8706      2.00000
     90     -13.8497      2.00000
     91     -13.8452      2.00000
     92     -13.5964      2.00000
     93     -13.5633      2.00000
     94     -13.4684      2.00000
     95     -13.4337      2.00000
     96     -13.3795      2.00000
     97     -13.3277      2.00000
     98     -13.2624      2.00000
     99     -13.2543      2.00000
    100     -13.1942      2.00000
    101     -13.1723      2.00000
    102     -13.1715      2.00000
    103     -13.1052      2.00000
    104     -13.1026      2.00000
    105     -12.9153      2.00000
    106     -12.8905      2.00000
    107     -12.7043      2.00000
    108     -12.6553      2.00000
    109     -12.5819      2.00000
    110     -12.2570      2.00000
    111     -12.0913      2.00000
    112     -11.9883      2.00000
    113     -11.8222      2.00000
    114     -11.7044      2.00000
    115     -11.6934      2.00000
    116     -11.6034      2.00000
    117     -11.5083      2.00000
    118     -11.4738      2.00000
    119     -11.2927      2.00000
    120     -11.2650      2.00000
    121     -11.1633      2.00000
    122     -11.1557      2.00000
    123     -11.1094      2.00000
    124     -11.0013      2.00000
    125     -10.8585      2.00000
    126     -10.8001      2.00000
    127     -10.7538      2.00000
    128     -10.6213      2.00000
    129     -10.5928      2.00000
    130     -10.4915      2.00000
    131     -10.4326      2.00000
    132     -10.4074      2.00000
    133     -10.3116      2.00000
    134     -10.2303      2.00000
    135     -10.2230      2.00000
    136     -10.1695      2.00000
    137     -10.0478      2.00000
    138      -9.9875      2.00000
    139      -9.9847      2.00000
    140      -9.8764      2.00000
    141      -9.8720      2.00000
    142      -9.6647      2.00000
    143      -9.6488      2.00000
    144      -9.6229      2.00000
    145      -9.6032      2.00000
    146      -9.4917      2.00000
    147      -9.3899      2.00000
    148      -9.0292      2.00000
    149      -9.0137      2.00000
    150      -8.9090      2.00000
    151      -8.8739      2.00000
    152      -8.8284      2.00000
    153      -8.7930      2.00000
    154      -8.5964      2.00000
    155      -8.5046      2.00000
    156      -8.4801      2.00000
    157      -8.4061      2.00000
    158      -8.4047      2.00000
    159      -8.3350      2.00000
    160      -8.2837      2.00000
    161      -8.2400      2.00000
    162      -8.2378      2.00000
    163      -8.1449      2.00000
    164      -8.1274      2.00000
    165      -8.0950      2.00000
    166      -8.0585      2.00000
    167      -7.9825      2.00000
    168      -7.9565      2.00000
    169      -7.9159      2.00000
    170      -7.8727      2.00000
    171      -7.8682      2.00000
    172      -7.7614      2.00000
    173      -7.7421      2.00000
    174      -7.6926      2.00000
    175      -7.6829      2.00000
    176      -7.6640      2.00000
    177      -7.6504      2.00000
    178      -7.5324      2.00000
    179      -7.4593      2.00000
    180      -7.4478      2.00000
    181      -7.4426      2.00000
    182      -7.4131      2.00000
    183      -7.3190      2.00000
    184      -7.2815      2.00000
    185      -7.2517      2.00000
    186      -7.2493      2.00000
    187      -7.2173      2.00000
    188      -7.1315      2.00000
    189      -7.1297      2.00000
    190      -7.1007      2.00000
    191      -7.0465      2.00000
    192      -7.0191      2.00000
    193      -6.9667      2.00000
    194      -6.9605      2.00000
    195      -6.9357      2.00000
    196      -6.8304      2.00000
    197      -6.8162      2.00000
    198      -6.7964      2.00000
    199      -6.7088      2.00000
    200      -6.6657      2.00000
    201      -6.6572      2.00000
    202      -6.5632      2.00000
    203      -6.5125      2.00000
    204      -6.4470      2.00000
    205      -6.4053      2.00000
    206      -6.3975      2.00000
    207      -6.3361      2.00000
    208      -6.3097      2.00000
    209      -6.2853      2.00000
    210      -6.2570      2.00000
    211      -6.1760      2.00000
    212      -6.1545      2.00000
    213      -6.1525      2.00000
    214      -6.1260      2.00000
    215      -6.0741      2.00000
    216      -6.0701      2.00000
    217      -5.9074      2.00000
    218      -5.8943      2.00000
    219      -5.8630      2.00000
    220      -5.8576      2.00000
    221      -5.8321      2.00000
    222      -5.7327      2.00000
    223      -5.6999      2.00000
    224      -5.6494      2.00000
    225      -5.6162      2.00000
    226      -5.5880      2.00000
    227      -5.4759      2.00000
    228      -5.4590      2.00000
    229      -5.2178      2.00000
    230      -5.1875      2.00000
    231      -5.0216      2.00000
    232      -5.0172      2.00000
    233      -4.9825      2.00000
    234      -4.9696      2.00000
    235      -4.7831      2.00000
    236      -4.7541      2.00000
    237      -4.6614      2.00000
    238      -4.6390      2.00000
    239      -4.6176      2.00000
    240      -4.5398      2.00000
    241      -4.5017      2.00000
    242      -4.2023      2.00000
    243      -4.1873      2.00000
    244      -4.1244      2.00000
    245      -4.0783      2.00000
    246      -4.0603      2.00000
    247      -4.0067      2.00000
    248      -3.9539      2.00000
    249      -3.9432      2.00000
    250      -3.9250      2.00000
    251      -3.9091      2.00000
    252      -3.8927      2.00000
    253      -3.8412      2.00000
    254      -3.7720      2.00000
    255      -3.7665      2.00000
    256      -3.7543      2.00000
    257      -3.7087      2.00000
    258      -3.6770      2.00000
    259      -3.6578      2.00000
    260      -3.6463      2.00000
    261      -3.6254      2.00000
    262      -3.6111      2.00000
    263      -3.5752      2.00000
    264      -3.5263      2.00000
    265      -3.5194      2.00000
    266      -3.4976      2.00000
    267      -3.4107      2.00000
    268      -3.2867      2.00000
    269      -2.1778      2.00000
    270      -2.1117      2.00000
    271      -2.0973      2.00000
    272      -2.0785      2.00000
    273      -1.9469      2.00000
    274      -1.9319      2.00000
    275      -1.8422      2.00000
    276      -1.8212      2.00000
    277      -1.7952      1.99999
    278      -1.7261      1.98324
    279      -1.7197      1.97294
    280      -1.6781      1.69987
    281      -1.4030      0.00000
    282      -0.9089      0.00000
    283      -0.3562      0.00000
    284      -0.0942      0.00000
    285      -0.0792      0.00000
    286       0.4186      0.00000
    287       0.6537      0.00000
    288       0.7693      0.00000
    289       1.0850      0.00000
    290       1.1213      0.00000
    291       1.2862      0.00000
    292       1.5022      0.00000
    293       1.5341      0.00000
    294       1.6102      0.00000
    295       1.6936      0.00000
    296       1.7375      0.00000
    297       1.9365      0.00000
    298       1.9962      0.00000
    299       2.1049      0.00000
    300       2.1414      0.00000
    301       2.2383      0.00000
    302       2.2849      0.00000
    303       2.3619      0.00000
    304       2.4122      0.00000
    305       2.5078      0.00000
    306       2.5148      0.00000
    307       2.5669      0.00000
    308       2.6324      0.00000
    309       2.6587      0.00000
    310       2.7525      0.00000
    311       2.7875      0.00000
    312       2.8110      0.00000
    313       2.8187      0.00000
    314       2.9199      0.00000
    315       2.9401      0.00000
    316       2.9965      0.00000
    317       3.0004      0.00000
    318       3.0556      0.00000
    319       3.0642      0.00000
    320       3.0945      0.00000
    321       3.1581      0.00000
    322       3.1597      0.00000
    323       3.2226      0.00000
    324       3.2743      0.00000
    325       3.2910      0.00000
    326       3.3187      0.00000
    327       3.3880      0.00000
    328       3.3968      0.00000
    329       3.4475      0.00000
    330       3.4729      0.00000
    331       3.5095      0.00000
    332       3.5423      0.00000
    333       3.5595      0.00000
    334       3.5801      0.00000
    335       3.5996      0.00000
    336       3.6494      0.00000
    337       3.6777      0.00000
    338       3.6886      0.00000
    339       3.7447      0.00000
    340       3.8357      0.00000
    341       3.8381      0.00000
    342       3.8427      0.00000
    343       3.8714      0.00000
    344       3.9019      0.00000
    345       3.9102      0.00000
    346       3.9490      0.00000
    347       3.9886      0.00000
    348       4.0092      0.00000
    349       4.0321      0.00000
    350       4.0789      0.00000
    351       4.1223      0.00000
    352       4.1722      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.656  -0.256   0.000  -0.003   0.003   0.000  -0.003   0.003
 -0.256  -1.891   0.000  -0.003   0.006   0.000  -0.003   0.005
  0.000   0.000 -17.218   0.000  -0.000 -16.955   0.000  -0.000
 -0.003  -0.003   0.000 -17.232  -0.004   0.000 -16.968  -0.004
  0.003   0.006  -0.000  -0.004 -17.232  -0.000  -0.004 -16.969
  0.000   0.000 -16.955   0.000  -0.000 -16.689   0.000  -0.000
 -0.003  -0.003   0.000 -16.968  -0.004   0.000 -16.702  -0.004
  0.003   0.005  -0.000  -0.004 -16.969  -0.000  -0.004 -16.702
 -0.000  -0.000   0.004  -0.000   0.000   0.004  -0.000   0.000
  0.000   0.000  -0.003   0.000  -0.000  -0.003   0.000  -0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.003  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.002
 -0.006  -0.001  -0.000   0.001   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.051   0.082   0.000   0.052  -0.083   0.000   0.000   0.002   0.002   0.004
 -0.006   0.210   0.000   0.090  -0.236   0.000  -0.062   0.186   0.000   0.000  -0.009  -0.011  -0.012
  0.000   0.000   3.841   0.000   0.000  -1.746   0.000   0.000  -0.075   0.061   0.000   0.000   0.000
 -0.051   0.090   0.000   2.831  -0.369   0.000  -0.892   0.318   0.000   0.000   0.016  -0.022  -0.044
  0.082  -0.236   0.000  -0.369   2.835   0.000   0.318  -0.900   0.000   0.000   0.038  -0.021  -0.012
  0.000   0.000  -1.746   0.000   0.000   1.665   0.000   0.000   0.060  -0.049   0.000   0.000   0.000
  0.052  -0.062   0.000  -0.892   0.318   0.000   0.962  -0.269   0.000   0.000  -0.007   0.014   0.038
 -0.083   0.186   0.000   0.318  -0.900   0.000  -0.269   0.974   0.000   0.000  -0.029   0.021   0.003
  0.000   0.000  -0.075   0.000   0.000   0.060   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.061   0.000   0.000  -0.049   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.016   0.038   0.000  -0.007  -0.029   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.011   0.000  -0.022  -0.021   0.000   0.014   0.021   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.012   0.000  -0.044  -0.012   0.000   0.038   0.003   0.000   0.000  -0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196503
  Edisp (eV):   -8.18974

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88828.20242 87854.10537-99364.25075    -0.00000    -0.00000   326.99299
  Hartree 97995.58661 97701.54395-85999.23867     0.00000    -0.00000   213.43082
  E(xc)   -2501.10929 -2504.90853 -2506.33675    -0.00000    -0.00000     0.67195
  Local  ************************177637.93546    -0.00000     0.00000  -500.34902
  n-local  -662.20885  -681.80126  -683.13755     0.00000    -0.00000    -3.41242
  augment   150.30801   159.82108   161.84527     0.00000     0.00000    -1.77537
  Kinetic 10097.50436 10295.80961 10286.01675     0.00000     0.00000   -36.03782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.36359    -8.41652    -6.76652     0.00000    -0.00000     0.14485
  -------------------------------------------------------------------------------------
  Total     -12.49228     3.30639    -5.28485     0.00000     0.00000    -0.33402
  in kB      -5.43218     1.43776    -2.29808     0.00000     0.00000    -0.14525
  external pressure =       -2.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.212E+03 0.380E-11 0.764E+03   -.210E+03 -.969E-14 -.765E+03   -.211E+01 0.000E+00 0.123E+01   0.211E-01 -.122E-11 -.486E-01
   -.135E+03 -.765E-11 -.356E+02   0.137E+03 -.433E-14 0.331E+02   -.144E+01 0.000E+00 0.254E+01   -.148E-02 0.156E-12 -.120E+00
   0.210E+02 -.335E+02 0.121E+03   -.216E+02 0.328E+02 -.126E+03   0.486E+00 0.684E+00 0.413E+01   0.111E-01 -.351E-02 -.111E+00
   0.210E+02 0.335E+02 0.121E+03   -.216E+02 -.328E+02 -.126E+03   0.486E+00 -.684E+00 0.413E+01   0.111E-01 0.351E-02 -.111E+00
   -.115E+03 0.283E-13 0.804E+02   0.114E+03 0.115E-13 -.829E+02   0.862E+00 0.000E+00 0.261E+01   -.792E-02 0.312E-12 -.540E-01
   0.147E+03 0.453E-12 0.121E+04   -.143E+03 0.395E-13 -.120E+04   -.344E+01 0.000E+00 -.285E+01   0.499E-01 0.212E-12 -.225E-02
   -.140E+03 -.110E+03 0.984E+03   0.140E+03 0.109E+03 -.984E+03   0.376E+00 0.110E+01 0.530E+00   0.581E-02 -.304E-01 -.299E-01
   -.140E+03 0.110E+03 0.984E+03   0.140E+03 -.109E+03 -.984E+03   0.376E+00 -.110E+01 0.530E+00   0.581E-02 0.304E-01 -.299E-01
   0.126E+02 -.200E+02 0.944E+02   -.126E+02 0.198E+02 -.964E+02   0.592E-01 0.262E+00 0.183E+01   -.791E-03 -.376E-02 -.159E-01
   0.126E+02 0.200E+02 0.944E+02   -.126E+02 -.198E+02 -.964E+02   0.592E-01 -.262E+00 0.183E+01   -.791E-03 0.376E-02 -.159E-01
   0.121E+02 0.109E+02 -.188E+03   -.126E+02 -.104E+02 0.189E+03   0.546E+00 -.462E+00 0.659E-02   -.545E-02 0.112E-01 -.177E-01
   0.121E+02 -.109E+02 -.188E+03   -.126E+02 0.104E+02 0.189E+03   0.546E+00 0.462E+00 0.659E-02   -.545E-02 -.112E-01 -.177E-01
   -.102E+02 -.240E-12 -.223E+03   0.989E+01 -.702E-14 0.223E+03   0.447E+00 0.000E+00 -.729E-01   0.391E-02 0.215E-12 -.634E-02
   0.969E+01 -.328E-12 -.254E+03   -.933E+01 -.969E-14 0.250E+03   -.315E+00 0.000E+00 0.339E+01   -.157E-03 0.419E-13 -.246E-01
   0.174E+02 -.158E+02 -.152E+03   -.168E+02 0.158E+02 0.151E+03   -.742E+00 -.156E+00 0.307E+00   0.415E-02 0.546E-02 -.144E-01
   0.174E+02 0.158E+02 -.152E+03   -.168E+02 -.158E+02 0.151E+03   -.742E+00 0.156E+00 0.307E+00   0.415E-02 -.546E-02 -.144E-01
   -.108E+02 0.395E+02 -.300E+03   0.141E+02 -.382E+02 0.294E+03   -.339E+01 -.131E+01 0.613E+01   0.757E-02 0.141E-01 -.463E-01
   -.108E+02 -.395E+02 -.300E+03   0.141E+02 0.382E+02 0.294E+03   -.339E+01 0.131E+01 0.613E+01   0.757E-02 -.141E-01 -.463E-01
   0.931E+00 0.304E+02 -.372E+03   -.951E+00 -.277E+02 0.372E+03   -.110E-01 -.266E+01 0.658E+00   -.571E-03 0.270E-01 -.772E-01
   0.931E+00 -.304E+02 -.372E+03   -.951E+00 0.277E+02 0.372E+03   -.110E-01 0.266E+01 0.658E+00   -.571E-03 -.270E-01 -.772E-01
   0.465E+02 0.261E+02 0.731E+03   -.472E+02 -.245E+02 -.735E+03   0.812E+00 -.180E+01 0.391E+01   -.444E-02 0.497E-02 -.393E-02
   0.465E+02 -.261E+02 0.731E+03   -.472E+02 0.245E+02 -.735E+03   0.812E+00 0.180E+01 0.391E+01   -.444E-02 -.497E-02 -.393E-02
   -.428E+02 0.580E+02 0.642E+03   0.438E+02 -.573E+02 -.647E+03   -.684E+00 -.756E+00 0.494E+01   0.963E-02 0.285E-02 -.718E-01
   -.428E+02 -.580E+02 0.642E+03   0.438E+02 0.573E+02 -.647E+03   -.684E+00 0.756E+00 0.494E+01   0.963E-02 -.285E-02 -.718E-01
   0.139E+03 0.126E-11 -.614E+02   -.140E+03 -.134E-13 0.608E+02   0.592E+00 0.000E+00 0.691E+00   -.966E-02 0.328E-12 -.945E-01
   0.612E+02 -.872E-12 -.795E+03   -.617E+02 0.792E-14 0.795E+03   0.654E+00 0.000E+00 -.192E+00   -.120E-02 -.154E-12 -.432E-01
   0.547E+02 -.102E+03 -.269E+03   -.552E+02 0.103E+03 0.267E+03   0.734E+00 -.719E+00 0.142E+01   -.135E-01 0.123E-01 -.559E-01
   0.547E+02 0.102E+03 -.269E+03   -.552E+02 -.103E+03 0.267E+03   0.734E+00 0.719E+00 0.142E+01   -.135E-01 -.123E-01 -.559E-01
   0.731E+02 0.204E-11 0.193E+03   -.749E+02 -.284E-13 -.198E+03   0.169E+01 0.000E+00 0.520E+01   -.535E-02 0.121E-12 -.636E-01
   0.727E+02 -.254E-11 0.692E+03   -.734E+02 -.115E-13 -.693E+03   0.692E+00 0.000E+00 0.113E+01   -.470E-02 0.441E-12 -.452E-01
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 -----------------------------------------------------------------------------------------------
   -.190E+01 0.557E-11 -.223E+03   -.114E-11 0.529E-13 -.959E-13   0.191E+01 0.000E+00 0.227E+03   -.172E-01 0.152E-11 -.401E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.41461      8.02780      1.51910        -0.016932      0.000000     -0.054256
      4.30348      8.02780      5.40732         0.017038      0.000000     -0.020427
      5.48172     12.95608      4.27044        -0.007179     -0.026770     -0.066810
      5.48172      3.09952      4.27044        -0.007179      0.026770     -0.066810
      1.00148      0.00000      4.69001         0.108312      0.000000      0.106455
      2.08512      0.00000     -0.30788         0.037033      0.000000     -0.011235
      3.03503      5.62580      1.08479        -0.028078     -0.021734      0.047776
      3.03503     10.42980      1.08479        -0.028078      0.021734      0.047776
      9.53384     11.86700      2.79797         0.014494      0.064564     -0.069544
      9.53384      4.18860      2.79797         0.014494     -0.064564     -0.069544
      1.16451     11.86066      8.47198         0.016393     -0.007304      0.069062
      1.16451      4.19494      8.47198         0.016393      0.007304      0.069062
      7.67260      0.00000      9.24602         0.066403      0.000000     -0.319523
      3.19512      8.02780      8.92486         0.017395      0.000000      0.017962
      5.28834     12.94141      7.99582        -0.107477     -0.086072     -0.035924
      5.28834      3.11419      7.99582        -0.107477      0.086072     -0.035924
      8.40729     13.44765      7.29305        -0.201753      0.019174      0.195688
      8.40729      2.60795      7.29305        -0.201753     -0.019174      0.195688
      3.49781     10.84552      7.55994        -0.028652      0.016324      0.009957
      3.49781      5.21008      7.55994        -0.028652     -0.016324      0.009957
      9.42847      5.60091      0.52550         0.063060     -0.195691     -0.241389
      9.42847     10.45469      0.52550         0.063060      0.195691     -0.241389
      4.48686      2.71708      1.17620         0.249835     -0.002827      0.167100
      4.48686     13.33852      1.17620         0.249835      0.002827      0.167100
      1.07079      8.02780      5.37756         0.021664      0.000000      0.011174
      8.20171      8.02780      9.85069         0.091301      0.000000      0.033920
      3.54696     14.34338      7.02011         0.148904      0.013507      0.100162
      3.54696      1.71222      7.02011         0.148904     -0.013507      0.100162
      6.78207      0.00000      4.71904        -0.090698      0.000000     -0.076311
     -0.14670      0.00000      1.94248        -0.085713      0.000000      0.021657
      5.59040      6.12917      3.60074         0.006755     -0.039159     -0.037833
      5.59040      9.92643      3.60074         0.006755      0.039159     -0.037833
      3.37623     11.61035      8.85631         0.010654      0.084568      0.019671
      3.37623      4.44525      8.85631         0.010654     -0.084568      0.019671
      8.84087     12.15512      7.96216         0.017716     -0.227486     -0.075619
      8.84087      3.90048      7.96216         0.017716      0.227486     -0.075619
      6.96257     13.33619      6.94877         0.168648      0.105429      0.046990
      6.96257      2.71941      6.94877         0.168648     -0.105429      0.046990
      8.55375     14.49789      8.39229        -0.171817      0.313153      0.149485
      8.55375      1.55771      8.39229        -0.171817     -0.313153      0.149485
      3.96067      9.45485      7.86524        -0.008926     -0.178945      0.030101
      3.96067      6.60075      7.86524        -0.008926      0.178945      0.030101
      2.12850     10.84359      6.97239         0.059544      0.050089     -0.007162
      2.12850      5.21201      6.97239         0.059544     -0.050089     -0.007162
      9.26726     13.77899      6.18962         0.050630      0.161626     -0.269166
      9.26726      2.27661      6.18962         0.050630     -0.161626     -0.269166
      4.52693     11.45250      6.70393        -0.038669      0.139882      0.027626
      4.52693      4.60310      6.70393        -0.038669     -0.139882      0.027626
      1.32950      8.02780      8.33064        -0.054705      0.000000     -0.226772
      8.37911     10.88790      4.36114         0.036704      0.034247      0.019593
      8.37911      5.16770      4.36114         0.036704     -0.034247      0.019593
      1.44537     13.78670      9.10266        -0.022257     -0.033040     -0.050159
      1.44537      2.26890      9.10266        -0.022257      0.033040     -0.050159
      6.42221     11.31278      8.91511         0.025319     -0.047907     -0.025225
      6.42221      4.74282      8.91511         0.025319      0.047907     -0.025225
      1.58366     10.98560      3.91968        -0.013089     -0.002132      0.018931
      1.58366      5.07000      3.91968        -0.013089      0.002132      0.018931
      2.90088      8.02780      2.36967         0.084421      0.000000     -0.034906
      4.86053      3.92011      0.41964        -0.029061     -0.047498      0.073251
      4.86053     12.13549      0.41964        -0.029061      0.047498      0.073251
      0.09136      4.11999      0.76730        -0.006755     -0.093292      0.030915
      0.09136     11.93561      0.76730        -0.006755      0.093292      0.030915
      0.87485      6.15392     -0.33496         0.088908      0.124706     -0.014931
      0.87485      9.90168     -0.33496         0.088908     -0.124706     -0.014931
      8.08112      5.84667      0.00860        -0.127458      0.044215      0.015286
      8.08112     10.20893      0.00860        -0.127458     -0.044215      0.015286
      3.73618      1.75929      0.35872        -0.099131     -0.161139      0.033169
      3.73618     14.29631      0.35872        -0.099131      0.161139      0.033169
      5.70513      2.08318      1.79714        -0.144824      0.084449     -0.029695
      5.70513     13.97242      1.79714        -0.144824     -0.084449     -0.029695
      9.53752      6.15572      1.95985        -0.060879      0.120925      0.173388
      9.53752      9.89988      1.95985        -0.060879     -0.120925      0.173388
      3.59838      3.14020      2.37744        -0.002937      0.040327      0.010893
      3.59838     12.91540      2.37744        -0.002937     -0.040327      0.010893
      4.68187      8.02780     10.39610        -0.063265      0.000000     -0.105048
      6.30185      0.00000     10.67071        -0.065829      0.000000      0.073371
     -0.47081      0.00000     10.78602         0.049577      0.000000      0.150631
      1.25524      2.51821      3.10083        -0.089259     -0.159116     -0.087105
      1.25524     13.53739      3.10083        -0.089259      0.159116     -0.087105
      5.51535     13.67817      9.88902        -0.017549      0.007197     -0.027597
      5.51535      2.37743      9.88902        -0.017549     -0.007197     -0.027597
      0.68658     10.59505     10.01073        -0.027395      0.123805     -0.094779
      0.68658      5.46055     10.01073        -0.027395     -0.123805     -0.094779
      7.96597      2.77730      2.81038         0.054142     -0.209389     -0.048695
      7.96597     13.27830      2.81038         0.054142      0.209389     -0.048695
      5.91246      0.00000      8.13617        -0.158040      0.000000      0.072400
      1.21263      8.02780      7.29308         0.004675      0.000000      0.168111
      0.41968      8.02780      8.72616         0.037795      0.000000      0.049063
      7.44487     10.66377      4.07622        -0.050391     -0.036699     -0.031123
      7.44487      5.39183      4.07622        -0.050391      0.036699     -0.031123
      8.80167     10.00722      4.35560         0.050478     -0.022920      0.063599
      8.80167      6.04838      4.35560         0.050478      0.022920      0.063599
      2.19597     14.13147      8.53009        -0.019265      0.012201     -0.019766
      2.19597      1.92413      8.53009        -0.019265     -0.012201     -0.019766
      0.61904     14.28274      8.84353         0.043335     -0.091502      0.054558
      0.61904      1.77286      8.84353         0.043335      0.091502      0.054558
      7.32987     11.33481      8.51055        -0.004372      0.051707      0.095010
      7.32987      4.72079      8.51055        -0.004372     -0.051707      0.095010
      6.08867     10.40236      8.81168         0.014482      0.066230     -0.034041
      6.08867      5.65324      8.81168         0.014482     -0.066230     -0.034041
      1.43342     10.14112      4.40045         0.036648      0.031243     -0.026243
      1.43342      5.91448      4.40045         0.036648     -0.031243     -0.026243
      1.98572     11.60122      4.55501         0.036340     -0.043809      0.024603
      1.98572      4.45438      4.55501         0.036340      0.043809      0.024603
      2.16245      8.02780      3.00797         0.015692      0.000000     -0.045776
      3.74646      8.02780      2.85663        -0.011471      0.000000     -0.006965
      4.65404      8.02780     11.37042        -0.085484      0.000000      0.025682
      5.64306      8.02780     10.15331         0.082616      0.000000     -0.029248
      5.14624      0.00000      8.74278         0.035483      0.000000     -0.116427
     -0.74424      0.00000     11.72106         0.133536      0.000000     -0.188656
      6.40534      0.00000     11.63163        -0.029862      0.000000      0.081851
      0.50366      0.00000     10.76138        -0.074304      0.000000     -0.028901
      2.22095      2.70011      2.72879        -0.048311      0.112152     -0.027611
      2.22095     13.35549      2.72879        -0.048311     -0.112152     -0.027611
      0.89916      1.78680      2.53160         0.039946      0.136836      0.047420
      0.89916     14.26880      2.53160         0.039946     -0.136836      0.047420
      6.04107     12.99379     10.33939        -0.028686      0.007950      0.131448
      6.04107      3.06181     10.33939        -0.028686     -0.007950      0.131448
      5.73759     14.58792     10.28929         0.078390     -0.044116     -0.067640
      5.73759      1.46768     10.28929         0.078390      0.044116     -0.067640
     -0.01413      9.89446     10.01952        -0.140958     -0.132895     -0.053024
     -0.01413      6.16114     10.01952        -0.140958      0.132895     -0.053024
      1.27671     10.41921     10.76166         0.058446      0.000780      0.083328
      1.27671      5.63639     10.76166         0.058446     -0.000780      0.083328
      8.33357      1.86782      2.68456        -0.031439      0.180515     -0.045288
      8.33357     14.18778      2.68456        -0.031439     -0.180515     -0.045288
      7.15643      2.73443      2.18972         0.026037     -0.022360      0.044754
      7.15643     13.32117      2.18972         0.026037      0.022360      0.044754
      7.32564      0.00000      5.88143         0.066367      0.000000      0.004238
      5.46764      0.00000      7.26151         0.188516      0.000000     -0.146864
 -----------------------------------------------------------------------------------
    total drift:                               -0.005165      0.000000      0.008137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.8337848391 eV

  energy  without entropy=     -670.7992529858  energy(sigma->0) =     -670.81651891
 
 d Force = 0.8914294E-02[ 0.636E-03, 0.172E-01]  d Energy = 0.8901781E-02 0.125E-04
 d Force =-0.9740947E+01[-0.969E+01,-0.979E+01]  d Ewald  =-0.9740914E+01-0.325E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1259936E-01  (-0.1158866E+01)
 number of electron     560.0000013 magnetization 
 augmentation part       34.6441070 magnetization 

  free energy =  -0.662656709812E+03  energy without entropy=  -0.662623205072E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2642446E-01  (-0.2982286E-01)
 number of electron     560.0000013 magnetization 
 augmentation part       34.6346950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8630
  0.8630

  free energy =  -0.662683134268E+03  energy without entropy=  -0.662646622270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1872412E-02  (-0.4331967E-02)
 number of electron     560.0000013 magnetization 
 augmentation part       34.6782190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6683
  0.8917  0.4449

  free energy =  -0.662685006680E+03  energy without entropy=  -0.662660993271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1413341E-02  (-0.6079145E-03)
 number of electron     560.0000013 magnetization 
 augmentation part       34.6012349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5586
  0.8834  0.6303  0.1619

  free energy =  -0.662683593340E+03  energy without entropy=  -0.662641755944E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1143636E-02  (-0.4854182E-02)
 number of electron     560.0000013 magnetization 
 augmentation part       34.6488931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8274
  1.9095  0.9879  0.2890  0.1234

  free energy =  -0.662682449704E+03  energy without entropy=  -0.662651236096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) : 0.1630703E-02  (-0.1761939E-02)
 number of electron     560.0000013 magnetization 
 augmentation part       34.6512507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9517
  2.3318  1.0139  1.0139  0.2724  0.1264

  free energy =  -0.662680819001E+03  energy without entropy=  -0.662649953617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1064844E-04  (-0.1523819E-03)
 number of electron     560.0000013 magnetization 
 augmentation part       34.6512507 magnetization 

  free energy =  -0.662680808352E+03  energy without entropy=  -0.662646148286E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1609       2 -39.0448       3 -38.2786       4 -38.2786       5 -39.3569
       6 -37.6413       7 -36.9143       8 -36.9143       9 -41.5777      10 -41.5777
      11 -44.8106      12 -44.8106      13 -44.5398      14 -45.1048      15 -44.4902
      16 -44.4902      17 -99.8424      18 -99.8424      19-100.0823      20-100.0823
      21 -95.7575      22 -95.7575      23 -95.8471      24 -95.8471      25 -97.1237
      26 -98.1711      27 -97.9880      28 -97.9880      29 -99.2604      30 -96.1198
      31 -95.8304      32 -95.8304      33 -79.6012      34 -79.6012      35 -79.6093
      36 -79.6093      37 -79.6018      38 -79.6018      39 -79.6536      40 -79.6536
      41 -79.9688      42 -79.9688      43 -79.6575      44 -79.6575      45 -78.9800
      46 -78.9800      47 -79.5370      48 -79.5370      49 -79.9616      50 -78.0030
      51 -78.0030      52 -80.1448      53 -80.1448      54 -80.2878      55 -80.2878
      56 -78.4770      57 -78.4770      58 -77.7847      59 -75.2429      60 -75.2429
      61 -75.5601      62 -75.5601      63 -75.3263      64 -75.3263      65 -75.3213
      66 -75.3213      67 -75.4439      68 -75.4439      69 -75.5966      70 -75.5966
      71 -75.6327      72 -75.6327      73 -75.7579      74 -75.7579      75 -81.5613
      76 -79.2968      77 -81.5660      78 -77.2883      79 -77.2883      80 -80.2949
      81 -80.2949      82 -81.1613      83 -81.1613      84 -77.4077      85 -77.4077
      86 -80.6479      87 -42.2814      88 -43.3662      89 -41.1020      90 -41.1020
      91 -41.9411      92 -41.9411      93 -43.2031      94 -43.2031      95 -43.5299
      96 -43.5299      97 -43.5003      98 -43.5003      99 -44.1500     100 -44.1500
     101 -42.0596     102 -42.0596     103 -42.4257     104 -42.4257     105 -41.6762
     106 -41.8169     107 -45.2455     108 -44.6942     109 -44.4434     110 -45.4546
     111 -44.0542     112 -45.2844     113 -39.5766     114 -39.5766     115 -41.0356
     116 -41.0356     117 -44.2903     118 -44.2903     119 -43.1134     120 -43.1134
     121 -44.1884     122 -44.1884     123 -45.0156     124 -45.0156     125 -41.1350
     126 -41.1350     127 -40.1598     128 -40.1598     129 -42.9045     130 -44.0369
 
 
 
 E-fermi :  -1.6419     XC(G=0):  -4.2114     alpha+bet : -3.1975

 Fermi energy:        -1.6419013481

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0569      2.00000
      2     -31.7849      2.00000
      3     -31.0099      2.00000
      4     -31.0099      2.00000
      5     -30.3618      2.00000
      6     -29.8788      2.00000
      7     -29.6546      2.00000
      8     -29.6530      2.00000
      9     -28.5802      2.00000
     10     -28.5732      2.00000
     11     -28.1881      2.00000
     12     -28.1823      2.00000
     13     -26.2049      2.00000
     14     -26.0634      2.00000
     15     -25.7094      2.00000
     16     -25.7047      2.00000
     17     -25.4063      2.00000
     18     -25.0329      2.00000
     19     -25.0223      2.00000
     20     -24.8397      2.00000
     21     -24.8092      2.00000
     22     -24.7761      2.00000
     23     -24.7699      2.00000
     24     -24.5784      2.00000
     25     -24.5493      2.00000
     26     -24.4444      2.00000
     27     -24.3759      2.00000
     28     -24.3132      2.00000
     29     -24.2042      2.00000
     30     -24.2036      2.00000
     31     -24.1638      2.00000
     32     -24.1630      2.00000
     33     -24.1604      2.00000
     34     -24.1594      2.00000
     35     -24.0478      2.00000
     36     -24.0467      2.00000
     37     -23.9588      2.00000
     38     -23.9577      2.00000
     39     -23.9015      2.00000
     40     -23.8590      2.00000
     41     -23.3123      2.00000
     42     -23.1880      2.00000
     43     -23.1863      2.00000
     44     -22.6584      2.00000
     45     -22.6580      2.00000
     46     -22.4966      2.00000
     47     -22.0431      2.00000
     48     -22.0391      2.00000
     49     -21.7810      2.00000
     50     -21.7787      2.00000
     51     -20.1899      2.00000
     52     -20.1856      2.00000
     53     -20.1334      2.00000
     54     -20.1293      2.00000
     55     -20.0693      2.00000
     56     -20.0683      2.00000
     57     -19.9907      2.00000
     58     -19.9887      2.00000
     59     -19.8497      2.00000
     60     -19.8486      2.00000
     61     -19.7175      2.00000
     62     -19.7104      2.00000
     63     -19.3655      2.00000
     64     -17.6851      2.00000
     65     -17.5999      2.00000
     66     -17.5454      2.00000
     67     -16.6855      2.00000
     68     -15.9226      2.00000
     69     -15.7261      2.00000
     70     -15.6337      2.00000
     71     -15.5961      2.00000
     72     -15.4929      2.00000
     73     -15.3576      2.00000
     74     -15.3222      2.00000
     75     -15.0604      2.00000
     76     -15.0487      2.00000
     77     -14.6043      2.00000
     78     -14.5859      2.00000
     79     -14.5147      2.00000
     80     -14.5083      2.00000
     81     -14.4748      2.00000
     82     -14.4690      2.00000
     83     -14.2731      2.00000
     84     -14.2412      2.00000
     85     -14.1224      2.00000
     86     -14.0805      2.00000
     87     -13.9656      2.00000
     88     -13.9297      2.00000
     89     -13.8655      2.00000
     90     -13.8443      2.00000
     91     -13.8234      2.00000
     92     -13.5425      2.00000
     93     -13.5124      2.00000
     94     -13.4549      2.00000
     95     -13.4289      2.00000
     96     -13.3759      2.00000
     97     -13.3243      2.00000
     98     -13.2590      2.00000
     99     -13.2505      2.00000
    100     -13.1904      2.00000
    101     -13.1680      2.00000
    102     -13.1492      2.00000
    103     -13.1017      2.00000
    104     -13.0988      2.00000
    105     -12.9503      2.00000
    106     -12.9234      2.00000
    107     -12.6696      2.00000
    108     -12.6320      2.00000
    109     -12.5925      2.00000
    110     -12.2772      2.00000
    111     -12.1140      2.00000
    112     -11.9568      2.00000
    113     -11.8315      2.00000
    114     -11.6831      2.00000
    115     -11.6652      2.00000
    116     -11.5934      2.00000
    117     -11.5349      2.00000
    118     -11.4956      2.00000
    119     -11.3094      2.00000
    120     -11.2869      2.00000
    121     -11.1775      2.00000
    122     -11.1630      2.00000
    123     -11.1273      2.00000
    124     -10.9979      2.00000
    125     -10.8530      2.00000
    126     -10.7839      2.00000
    127     -10.7511      2.00000
    128     -10.6453      2.00000
    129     -10.6262      2.00000
    130     -10.5877      2.00000
    131     -10.5507      2.00000
    132     -10.5016      2.00000
    133     -10.2737      2.00000
    134     -10.2343      2.00000
    135     -10.2340      2.00000
    136     -10.1698      2.00000
    137     -10.0545      2.00000
    138      -9.9802      2.00000
    139      -9.8553      2.00000
    140      -9.6544      2.00000
    141      -9.6330      2.00000
    142      -9.6292      2.00000
    143      -9.6141      2.00000
    144      -9.5535      2.00000
    145      -9.5401      2.00000
    146      -9.5198      2.00000
    147      -9.3970      2.00000
    148      -9.2554      2.00000
    149      -9.1396      2.00000
    150      -9.0925      2.00000
    151      -9.0918      2.00000
    152      -8.7674      2.00000
    153      -8.6955      2.00000
    154      -8.6520      2.00000
    155      -8.6120      2.00000
    156      -8.5003      2.00000
    157      -8.4068      2.00000
    158      -8.3675      2.00000
    159      -8.3054      2.00000
    160      -8.2919      2.00000
    161      -8.2232      2.00000
    162      -8.1911      2.00000
    163      -8.0806      2.00000
    164      -8.0734      2.00000
    165      -7.9918      2.00000
    166      -7.9881      2.00000
    167      -7.9544      2.00000
    168      -7.9508      2.00000
    169      -7.9012      2.00000
    170      -7.8826      2.00000
    171      -7.8813      2.00000
    172      -7.8380      2.00000
    173      -7.8068      2.00000
    174      -7.7388      2.00000
    175      -7.6989      2.00000
    176      -7.6679      2.00000
    177      -7.6421      2.00000
    178      -7.5485      2.00000
    179      -7.5465      2.00000
    180      -7.4811      2.00000
    181      -7.3921      2.00000
    182      -7.3629      2.00000
    183      -7.3195      2.00000
    184      -7.2847      2.00000
    185      -7.2587      2.00000
    186      -7.2445      2.00000
    187      -7.2076      2.00000
    188      -7.1238      2.00000
    189      -7.1165      2.00000
    190      -7.0947      2.00000
    191      -7.0502      2.00000
    192      -7.0232      2.00000
    193      -6.9430      2.00000
    194      -6.9273      2.00000
    195      -6.9225      2.00000
    196      -6.8440      2.00000
    197      -6.8290      2.00000
    198      -6.8006      2.00000
    199      -6.7037      2.00000
    200      -6.6701      2.00000
    201      -6.6570      2.00000
    202      -6.5835      2.00000
    203      -6.5057      2.00000
    204      -6.4539      2.00000
    205      -6.4226      2.00000
    206      -6.3596      2.00000
    207      -6.3311      2.00000
    208      -6.3205      2.00000
    209      -6.2588      2.00000
    210      -6.2520      2.00000
    211      -6.1983      2.00000
    212      -6.1749      2.00000
    213      -6.1642      2.00000
    214      -6.1247      2.00000
    215      -6.0875      2.00000
    216      -6.0715      2.00000
    217      -5.9553      2.00000
    218      -5.8945      2.00000
    219      -5.8930      2.00000
    220      -5.8076      2.00000
    221      -5.7880      2.00000
    222      -5.7216      2.00000
    223      -5.7136      2.00000
    224      -5.6387      2.00000
    225      -5.6348      2.00000
    226      -5.5971      2.00000
    227      -5.5203      2.00000
    228      -5.4935      2.00000
    229      -5.2190      2.00000
    230      -5.1946      2.00000
    231      -5.0210      2.00000
    232      -5.0007      2.00000
    233      -4.9975      2.00000
    234      -4.9778      2.00000
    235      -4.7715      2.00000
    236      -4.7565      2.00000
    237      -4.6315      2.00000
    238      -4.6190      2.00000
    239      -4.5605      2.00000
    240      -4.5329      2.00000
    241      -4.5169      2.00000
    242      -4.2000      2.00000
    243      -4.1665      2.00000
    244      -4.1552      2.00000
    245      -4.1165      2.00000
    246      -4.0670      2.00000
    247      -4.0185      2.00000
    248      -3.9432      2.00000
    249      -3.9192      2.00000
    250      -3.9026      2.00000
    251      -3.8902      2.00000
    252      -3.8802      2.00000
    253      -3.8696      2.00000
    254      -3.7688      2.00000
    255      -3.7515      2.00000
    256      -3.7498      2.00000
    257      -3.6707      2.00000
    258      -3.6671      2.00000
    259      -3.6560      2.00000
    260      -3.6452      2.00000
    261      -3.6017      2.00000
    262      -3.5856      2.00000
    263      -3.5766      2.00000
    264      -3.5377      2.00000
    265      -3.5142      2.00000
    266      -3.5123      2.00000
    267      -3.4055      2.00000
    268      -3.2885      2.00000
    269      -2.1830      2.00000
    270      -2.1240      2.00000
    271      -2.1078      2.00000
    272      -2.0815      2.00000
    273      -1.9604      2.00000
    274      -1.9446      2.00000
    275      -1.8421      2.00000
    276      -1.8218      2.00000
    277      -1.7832      1.99994
    278      -1.7212      1.97515
    279      -1.7194      1.97171
    280      -1.6767      1.67534
    281      -1.6294      0.72277
    282      -1.0228      0.00000
    283      -0.2308      0.00000
    284       0.1428      0.00000
    285       0.2296      0.00000
    286       0.5346      0.00000
    287       0.6695      0.00000
    288       0.6713      0.00000
    289       0.7192      0.00000
    290       1.0176      0.00000
    291       1.1824      0.00000
    292       1.3903      0.00000
    293       1.5502      0.00000
    294       1.5738      0.00000
    295       1.6620      0.00000
    296       1.8678      0.00000
    297       1.9426      0.00000
    298       2.0164      0.00000
    299       2.0576      0.00000
    300       2.1324      0.00000
    301       2.2405      0.00000
    302       2.2660      0.00000
    303       2.2946      0.00000
    304       2.3559      0.00000
    305       2.4210      0.00000
    306       2.5096      0.00000
    307       2.5388      0.00000
    308       2.5980      0.00000
    309       2.6185      0.00000
    310       2.6872      0.00000
    311       2.7272      0.00000
    312       2.7433      0.00000
    313       2.8106      0.00000
    314       2.8461      0.00000
    315       2.9256      0.00000
    316       2.9801      0.00000
    317       2.9868      0.00000
    318       3.0481      0.00000
    319       3.0806      0.00000
    320       3.1010      0.00000
    321       3.1456      0.00000
    322       3.1896      0.00000
    323       3.1974      0.00000
    324       3.2456      0.00000
    325       3.2636      0.00000
    326       3.3057      0.00000
    327       3.3615      0.00000
    328       3.4391      0.00000
    329       3.4717      0.00000
    330       3.4910      0.00000
    331       3.5476      0.00000
    332       3.5728      0.00000
    333       3.5923      0.00000
    334       3.6178      0.00000
    335       3.6736      0.00000
    336       3.6779      0.00000
    337       3.7057      0.00000
    338       3.7658      0.00000
    339       3.7877      0.00000
    340       3.8424      0.00000
    341       3.8449      0.00000
    342       3.8988      0.00000
    343       3.9006      0.00000
    344       3.9442      0.00000
    345       3.9901      0.00000
    346       4.0374      0.00000
    347       4.0689      0.00000
    348       4.0939      0.00000
    349       4.1258      0.00000
    350       4.1678      0.00000
    351       4.2015      0.00000
    352       4.2199      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0569      2.00000
      2     -31.7849      2.00000
      3     -31.0099      2.00000
      4     -31.0099      2.00000
      5     -30.3618      2.00000
      6     -29.8788      2.00000
      7     -29.6546      2.00000
      8     -29.6530      2.00000
      9     -28.5801      2.00000
     10     -28.5731      2.00000
     11     -28.1883      2.00000
     12     -28.1824      2.00000
     13     -26.2048      2.00000
     14     -26.0634      2.00000
     15     -25.7094      2.00000
     16     -25.7048      2.00000
     17     -25.4063      2.00000
     18     -25.0331      2.00000
     19     -25.0225      2.00000
     20     -24.8377      2.00000
     21     -24.8056      2.00000
     22     -24.7791      2.00000
     23     -24.7743      2.00000
     24     -24.5767      2.00000
     25     -24.5477      2.00000
     26     -24.4437      2.00000
     27     -24.3751      2.00000
     28     -24.3130      2.00000
     29     -24.2043      2.00000
     30     -24.2037      2.00000
     31     -24.1651      2.00000
     32     -24.1644      2.00000
     33     -24.1603      2.00000
     34     -24.1592      2.00000
     35     -24.0462      2.00000
     36     -24.0452      2.00000
     37     -23.9604      2.00000
     38     -23.9592      2.00000
     39     -23.9011      2.00000
     40     -23.8588      2.00000
     41     -23.3124      2.00000
     42     -23.1880      2.00000
     43     -23.1863      2.00000
     44     -22.6584      2.00000
     45     -22.6580      2.00000
     46     -22.4965      2.00000
     47     -22.0557      2.00000
     48     -22.0515      2.00000
     49     -21.7661      2.00000
     50     -21.7641      2.00000
     51     -20.1899      2.00000
     52     -20.1855      2.00000
     53     -20.1323      2.00000
     54     -20.1283      2.00000
     55     -20.0690      2.00000
     56     -20.0680      2.00000
     57     -19.9902      2.00000
     58     -19.9882      2.00000
     59     -19.8552      2.00000
     60     -19.8538      2.00000
     61     -19.7175      2.00000
     62     -19.7104      2.00000
     63     -19.3655      2.00000
     64     -17.6858      2.00000
     65     -17.5998      2.00000
     66     -17.5459      2.00000
     67     -16.6853      2.00000
     68     -15.9224      2.00000
     69     -15.7268      2.00000
     70     -15.6336      2.00000
     71     -15.5959      2.00000
     72     -15.4931      2.00000
     73     -15.3581      2.00000
     74     -15.3223      2.00000
     75     -15.0604      2.00000
     76     -15.0473      2.00000
     77     -14.5993      2.00000
     78     -14.5834      2.00000
     79     -14.5135      2.00000
     80     -14.5070      2.00000
     81     -14.4751      2.00000
     82     -14.4694      2.00000
     83     -14.2666      2.00000
     84     -14.2459      2.00000
     85     -14.1097      2.00000
     86     -14.0826      2.00000
     87     -13.9771      2.00000
     88     -13.9295      2.00000
     89     -13.8655      2.00000
     90     -13.8446      2.00000
     91     -13.8299      2.00000
     92     -13.5450      2.00000
     93     -13.5109      2.00000
     94     -13.4544      2.00000
     95     -13.4295      2.00000
     96     -13.3762      2.00000
     97     -13.3237      2.00000
     98     -13.2585      2.00000
     99     -13.2505      2.00000
    100     -13.1910      2.00000
    101     -13.1679      2.00000
    102     -13.1487      2.00000
    103     -13.1016      2.00000
    104     -13.0990      2.00000
    105     -12.9273      2.00000
    106     -12.9003      2.00000
    107     -12.7051      2.00000
    108     -12.6623      2.00000
    109     -12.5723      2.00000
    110     -12.2807      2.00000
    111     -12.1043      2.00000
    112     -11.9866      2.00000
    113     -11.8336      2.00000
    114     -11.7146      2.00000
    115     -11.7055      2.00000
    116     -11.5954      2.00000
    117     -11.5044      2.00000
    118     -11.4700      2.00000
    119     -11.2916      2.00000
    120     -11.2640      2.00000
    121     -11.1703      2.00000
    122     -11.1654      2.00000
    123     -11.1242      2.00000
    124     -11.0007      2.00000
    125     -10.8627      2.00000
    126     -10.8061      2.00000
    127     -10.7626      2.00000
    128     -10.6343      2.00000
    129     -10.6055      2.00000
    130     -10.5040      2.00000
    131     -10.4249      2.00000
    132     -10.4047      2.00000
    133     -10.2853      2.00000
    134     -10.2302      2.00000
    135     -10.2232      2.00000
    136     -10.1691      2.00000
    137     -10.0487      2.00000
    138     -10.0172      2.00000
    139      -9.9780      2.00000
    140      -9.9043      2.00000
    141      -9.8554      2.00000
    142      -9.6686      2.00000
    143      -9.6544      2.00000
    144      -9.6280      2.00000
    145      -9.6036      2.00000
    146      -9.4944      2.00000
    147      -9.3871      2.00000
    148      -9.0257      2.00000
    149      -9.0104      2.00000
    150      -8.9224      2.00000
    151      -8.8887      2.00000
    152      -8.8229      2.00000
    153      -8.7878      2.00000
    154      -8.5975      2.00000
    155      -8.5013      2.00000
    156      -8.4801      2.00000
    157      -8.4042      2.00000
    158      -8.4002      2.00000
    159      -8.3324      2.00000
    160      -8.2873      2.00000
    161      -8.2426      2.00000
    162      -8.2395      2.00000
    163      -8.1406      2.00000
    164      -8.1266      2.00000
    165      -8.0959      2.00000
    166      -8.0604      2.00000
    167      -7.9813      2.00000
    168      -7.9511      2.00000
    169      -7.9088      2.00000
    170      -7.8713      2.00000
    171      -7.8703      2.00000
    172      -7.7642      2.00000
    173      -7.7509      2.00000
    174      -7.6877      2.00000
    175      -7.6867      2.00000
    176      -7.6670      2.00000
    177      -7.6497      2.00000
    178      -7.5327      2.00000
    179      -7.4618      2.00000
    180      -7.4512      2.00000
    181      -7.4443      2.00000
    182      -7.4150      2.00000
    183      -7.3202      2.00000
    184      -7.2776      2.00000
    185      -7.2516      2.00000
    186      -7.2511      2.00000
    187      -7.2193      2.00000
    188      -7.1309      2.00000
    189      -7.1308      2.00000
    190      -7.0899      2.00000
    191      -7.0486      2.00000
    192      -7.0210      2.00000
    193      -6.9696      2.00000
    194      -6.9630      2.00000
    195      -6.9282      2.00000
    196      -6.8329      2.00000
    197      -6.8187      2.00000
    198      -6.8000      2.00000
    199      -6.7023      2.00000
    200      -6.6683      2.00000
    201      -6.6608      2.00000
    202      -6.5701      2.00000
    203      -6.5037      2.00000
    204      -6.4455      2.00000
    205      -6.4057      2.00000
    206      -6.3976      2.00000
    207      -6.3311      2.00000
    208      -6.3053      2.00000
    209      -6.2896      2.00000
    210      -6.2541      2.00000
    211      -6.1704      2.00000
    212      -6.1663      2.00000
    213      -6.1498      2.00000
    214      -6.1366      2.00000
    215      -6.0804      2.00000
    216      -6.0715      2.00000
    217      -5.9162      2.00000
    218      -5.8943      2.00000
    219      -5.8699      2.00000
    220      -5.8659      2.00000
    221      -5.8203      2.00000
    222      -5.7243      2.00000
    223      -5.7102      2.00000
    224      -5.6372      2.00000
    225      -5.6321      2.00000
    226      -5.6023      2.00000
    227      -5.4846      2.00000
    228      -5.4681      2.00000
    229      -5.2244      2.00000
    230      -5.1945      2.00000
    231      -5.0186      2.00000
    232      -4.9990      2.00000
    233      -4.9816      2.00000
    234      -4.9671      2.00000
    235      -4.7888      2.00000
    236      -4.7562      2.00000
    237      -4.6617      2.00000
    238      -4.6405      2.00000
    239      -4.6246      2.00000
    240      -4.5465      2.00000
    241      -4.5051      2.00000
    242      -4.1995      2.00000
    243      -4.1829      2.00000
    244      -4.1213      2.00000
    245      -4.0737      2.00000
    246      -4.0627      2.00000
    247      -4.0110      2.00000
    248      -3.9451      2.00000
    249      -3.9360      2.00000
    250      -3.9107      2.00000
    251      -3.9103      2.00000
    252      -3.8907      2.00000
    253      -3.8343      2.00000
    254      -3.7655      2.00000
    255      -3.7647      2.00000
    256      -3.7495      2.00000
    257      -3.7000      2.00000
    258      -3.6819      2.00000
    259      -3.6550      2.00000
    260      -3.6479      2.00000
    261      -3.6234      2.00000
    262      -3.6071      2.00000
    263      -3.5751      2.00000
    264      -3.5264      2.00000
    265      -3.5200      2.00000
    266      -3.5012      2.00000
    267      -3.4119      2.00000
    268      -3.2902      2.00000
    269      -2.1810      2.00000
    270      -2.1154      2.00000
    271      -2.1002      2.00000
    272      -2.0818      2.00000
    273      -1.9465      2.00000
    274      -1.9307      2.00000
    275      -1.8435      2.00000
    276      -1.8222      2.00000
    277      -1.7942      1.99998
    278      -1.7249      1.98111
    279      -1.7208      1.97442
    280      -1.6785      1.69959
    281      -1.4021      0.00000
    282      -0.9048      0.00000
    283      -0.3634      0.00000
    284      -0.0877      0.00000
    285      -0.0817      0.00000
    286       0.4196      0.00000
    287       0.6416      0.00000
    288       0.7642      0.00000
    289       1.0835      0.00000
    290       1.1169      0.00000
    291       1.2891      0.00000
    292       1.5039      0.00000
    293       1.5316      0.00000
    294       1.6038      0.00000
    295       1.6917      0.00000
    296       1.7373      0.00000
    297       1.9335      0.00000
    298       1.9872      0.00000
    299       2.1094      0.00000
    300       2.1364      0.00000
    301       2.2375      0.00000
    302       2.2845      0.00000
    303       2.3518      0.00000
    304       2.4159      0.00000
    305       2.5004      0.00000
    306       2.5076      0.00000
    307       2.5667      0.00000
    308       2.6295      0.00000
    309       2.6647      0.00000
    310       2.7501      0.00000
    311       2.7835      0.00000
    312       2.8107      0.00000
    313       2.8210      0.00000
    314       2.9191      0.00000
    315       2.9352      0.00000
    316       2.9841      0.00000
    317       2.9963      0.00000
    318       3.0508      0.00000
    319       3.0607      0.00000
    320       3.0883      0.00000
    321       3.1551      0.00000
    322       3.1593      0.00000
    323       3.2189      0.00000
    324       3.2745      0.00000
    325       3.2774      0.00000
    326       3.3165      0.00000
    327       3.3834      0.00000
    328       3.3876      0.00000
    329       3.4269      0.00000
    330       3.4738      0.00000
    331       3.5027      0.00000
    332       3.5406      0.00000
    333       3.5651      0.00000
    334       3.5731      0.00000
    335       3.6001      0.00000
    336       3.6371      0.00000
    337       3.6527      0.00000
    338       3.6849      0.00000
    339       3.7368      0.00000
    340       3.8291      0.00000
    341       3.8335      0.00000
    342       3.8355      0.00000
    343       3.8741      0.00000
    344       3.8861      0.00000
    345       3.9042      0.00000
    346       3.9429      0.00000
    347       3.9837      0.00000
    348       4.0129      0.00000
    349       4.0302      0.00000
    350       4.0800      0.00000
    351       4.1149      0.00000
    352       4.1746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.657  -0.255   0.000  -0.003   0.003   0.000  -0.003   0.003
 -0.255  -1.892   0.000  -0.003   0.006   0.000  -0.003   0.005
  0.000   0.000 -17.217   0.000   0.000 -16.954   0.000   0.000
 -0.003  -0.003   0.000 -17.231  -0.004   0.000 -16.967  -0.004
  0.003   0.006   0.000  -0.004 -17.231   0.000  -0.004 -16.968
  0.000   0.000 -16.954   0.000   0.000 -16.688   0.000   0.000
 -0.003  -0.003   0.000 -16.967  -0.004   0.000 -16.701  -0.004
  0.003   0.005   0.000  -0.004 -16.968   0.000  -0.004 -16.702
  0.000   0.000   0.004   0.000  -0.000   0.004   0.000  -0.000
  0.000   0.000  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.003  -0.001   0.000   0.004  -0.002   0.000   0.004  -0.002
 -0.006  -0.001  -0.000   0.001   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.051   0.082   0.000   0.052  -0.084   0.000   0.000   0.002   0.002   0.004
 -0.006   0.211   0.000   0.092  -0.240   0.000  -0.064   0.189   0.000   0.000  -0.009  -0.011  -0.012
  0.000   0.000   3.854   0.000   0.000  -1.758   0.000   0.000  -0.076   0.062   0.000   0.000   0.000
 -0.051   0.092   0.000   2.833  -0.366   0.000  -0.895   0.315   0.000   0.000   0.016  -0.023  -0.044
  0.082  -0.240   0.000  -0.366   2.833   0.000   0.315  -0.899   0.000   0.000   0.038  -0.020  -0.012
  0.000   0.000  -1.758   0.000   0.000   1.677   0.000   0.000   0.061  -0.050   0.000   0.000   0.000
  0.052  -0.064   0.000  -0.895   0.315   0.000   0.965  -0.267   0.000   0.000  -0.007   0.014   0.038
 -0.084   0.189   0.000   0.315  -0.899   0.000  -0.267   0.975   0.000   0.000  -0.029   0.021   0.003
  0.000   0.000  -0.076   0.000   0.000   0.061   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.062   0.000   0.000  -0.050   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.016   0.038   0.000  -0.007  -0.029   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.011   0.000  -0.023  -0.020   0.000   0.014   0.021   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.012   0.000  -0.044  -0.012   0.000   0.038   0.003   0.000   0.000  -0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196516
  Edisp (eV):   -8.19003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88832.02470 87864.24959-99376.32659    -0.00000     0.00000   337.12891
  Hartree 97996.40517 97709.08132-86006.15729     0.00000    -0.00000   217.99008
  E(xc)   -2501.02520 -2504.83544 -2506.27497    -0.00000     0.00000     0.69145
  Local  ************************177656.85518    -0.00000     0.00000  -513.79385
  n-local  -662.10820  -681.78449  -683.39908    -0.00000    -0.00000    -3.30415
  augment   150.32128   159.72522   161.74897     0.00000    -0.00000    -1.79214
  Kinetic 10097.05235 10294.95447 10285.82479    -0.00000     0.00000   -37.10279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.34943    -8.39037    -6.75210     0.00000    -0.00000     0.14271
  -------------------------------------------------------------------------------------
  Total     -12.43436     2.90176    -5.83318     0.00000     0.00000    -0.03978
  in kB      -5.40699     1.26181    -2.53652     0.00000     0.00000    -0.01730
  external pressure =       -2.23 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.213E+03 0.110E-10 0.765E+03   -.211E+03 0.854E-14 -.766E+03   -.213E+01 0.000E+00 0.124E+01   -.520E-01 0.110E-11 -.969E-03
   -.135E+03 -.170E-11 -.352E+02   0.137E+03 0.337E-13 0.327E+02   -.143E+01 0.000E+00 0.251E+01   0.710E-02 -.845E-12 -.105E+00
   0.201E+02 -.325E+02 0.121E+03   -.207E+02 0.317E+02 -.125E+03   0.523E+00 0.684E+00 0.414E+01   0.343E-02 0.378E-01 -.161E+00
   0.201E+02 0.325E+02 0.121E+03   -.207E+02 -.317E+02 -.125E+03   0.523E+00 -.684E+00 0.414E+01   0.343E-02 -.378E-01 -.161E+00
   -.115E+03 0.306E-11 0.806E+02   0.114E+03 -.311E-14 -.831E+02   0.854E+00 0.000E+00 0.259E+01   0.473E-02 0.105E-11 -.683E-01
   0.146E+03 0.397E-12 0.121E+04   -.143E+03 0.155E-13 -.121E+04   -.344E+01 0.000E+00 -.290E+01   0.140E+00 -.978E-12 0.362E-01
   -.140E+03 -.109E+03 0.983E+03   0.140E+03 0.108E+03 -.984E+03   0.367E+00 0.110E+01 0.540E+00   0.116E+00 -.120E+00 -.129E-01
   -.140E+03 0.109E+03 0.983E+03   0.140E+03 -.108E+03 -.984E+03   0.367E+00 -.110E+01 0.540E+00   0.116E+00 0.120E+00 -.129E-01
   0.127E+02 -.198E+02 0.943E+02   -.127E+02 0.196E+02 -.962E+02   0.543E-01 0.249E+00 0.182E+01   -.243E-02 0.121E-01 -.397E-02
   0.127E+02 0.198E+02 0.943E+02   -.127E+02 -.196E+02 -.962E+02   0.543E-01 -.249E+00 0.182E+01   -.243E-02 -.121E-01 -.397E-02
   0.120E+02 0.112E+02 -.188E+03   -.125E+02 -.107E+02 0.188E+03   0.580E+00 -.465E+00 -.302E-02   -.510E-02 0.119E-01 -.172E-01
   0.120E+02 -.112E+02 -.188E+03   -.125E+02 0.107E+02 0.188E+03   0.580E+00 0.465E+00 -.302E-02   -.510E-02 -.119E-01 -.172E-01
   -.970E+01 -.178E-12 -.223E+03   0.939E+01 0.699E-14 0.223E+03   0.335E+00 0.000E+00 0.198E-04   0.381E-02 0.329E-13 -.104E-01
   0.991E+01 0.330E-12 -.253E+03   -.952E+01 0.265E-14 0.250E+03   -.360E+00 0.000E+00 0.341E+01   0.660E-03 -.752E-13 -.243E-01
   0.176E+02 -.157E+02 -.152E+03   -.171E+02 0.157E+02 0.152E+03   -.774E+00 -.116E+00 0.311E+00   0.399E-02 0.661E-02 -.175E-01
   0.176E+02 0.157E+02 -.152E+03   -.171E+02 -.157E+02 0.152E+03   -.774E+00 0.116E+00 0.311E+00   0.399E-02 -.661E-02 -.175E-01
   -.130E+02 0.400E+02 -.301E+03   0.161E+02 -.388E+02 0.295E+03   -.310E+01 -.130E+01 0.614E+01   -.777E-02 0.192E-01 -.513E-01
   -.130E+02 -.400E+02 -.301E+03   0.161E+02 0.388E+02 0.295E+03   -.310E+01 0.130E+01 0.614E+01   -.777E-02 -.192E-01 -.513E-01
   0.369E+00 0.313E+02 -.373E+03   -.410E+00 -.286E+02 0.372E+03   0.957E-01 -.275E+01 0.664E+00   0.162E-02 0.381E-01 -.768E-01
   0.369E+00 -.313E+02 -.373E+03   -.410E+00 0.286E+02 0.372E+03   0.957E-01 0.275E+01 0.664E+00   0.162E-02 -.381E-01 -.768E-01
   0.462E+02 0.270E+02 0.732E+03   -.469E+02 -.253E+02 -.736E+03   0.789E+00 -.181E+01 0.386E+01   -.900E-02 -.407E-01 0.366E-01
   0.462E+02 -.270E+02 0.732E+03   -.469E+02 0.253E+02 -.736E+03   0.789E+00 0.181E+01 0.386E+01   -.900E-02 0.407E-01 0.366E-01
   -.420E+02 0.585E+02 0.642E+03   0.429E+02 -.577E+02 -.647E+03   -.914E+00 -.740E+00 0.479E+01   0.405E-01 -.245E-01 -.118E+00
   -.420E+02 -.585E+02 0.642E+03   0.429E+02 0.577E+02 -.647E+03   -.914E+00 0.740E+00 0.479E+01   0.405E-01 0.245E-01 -.118E+00
   0.139E+03 0.437E-11 -.611E+02   -.139E+03 0.643E-13 0.605E+02   0.582E+00 0.000E+00 0.649E+00   -.151E-02 -.901E-12 -.643E-01
   0.623E+02 0.663E-11 -.795E+03   -.629E+02 0.532E-14 0.795E+03   0.678E+00 0.000E+00 -.180E+00   0.373E-03 0.611E-12 -.415E-01
   0.546E+02 -.101E+03 -.269E+03   -.551E+02 0.102E+03 0.267E+03   0.722E+00 -.743E+00 0.143E+01   -.586E-02 0.188E-01 -.672E-01
   0.546E+02 0.101E+03 -.269E+03   -.551E+02 -.102E+03 0.267E+03   0.722E+00 0.743E+00 0.143E+01   -.586E-02 -.188E-01 -.672E-01
   0.736E+02 0.101E-11 0.193E+03   -.754E+02 0.622E-14 -.198E+03   0.181E+01 0.000E+00 0.531E+01   -.347E-01 0.111E-11 -.102E+00
   0.723E+02 0.708E-13 0.692E+03   -.730E+02 -.213E-13 -.693E+03   0.699E+00 0.000E+00 0.113E+01   -.231E-01 -.262E-12 -.489E-01
   -.344E+02 -.673E+02 0.270E+03   0.340E+02 0.674E+02 -.271E+03   0.457E+00 -.639E-01 0.658E+00   -.798E-03 -.463E-01 -.713E-01
   -.344E+02 0.673E+02 0.270E+03   0.340E+02 -.674E+02 -.271E+03   0.457E+00 0.639E-01 0.658E+00   -.798E-03 0.463E-01 -.713E-01
   0.161E+02 -.976E+02 -.873E+03   -.163E+02 0.118E+03 0.912E+03   0.312E+00 -.203E+02 -.393E+02   0.464E-02 0.546E-01 -.522E-01
   0.161E+02 0.976E+02 -.873E+03   -.163E+02 -.118E+03 0.912E+03   0.312E+00 0.203E+02 -.393E+02   0.464E-02 -.546E-01 -.522E-01
   -.662E+02 0.297E+03 -.525E+03   0.714E+02 -.332E+03 0.540E+03   -.523E+01 0.344E+02 -.148E+02   -.108E-01 0.137E-01 -.499E-01
   -.662E+02 -.297E+03 -.525E+03   0.714E+02 0.332E+03 0.540E+03   -.523E+01 -.344E+02 -.148E+02   -.108E-01 -.137E-01 -.499E-01
   0.209E+03 0.395E+02 -.167E+03   -.247E+03 -.411E+02 0.149E+03   0.376E+02 0.170E+01 0.174E+02   0.136E-02 0.296E-01 -.530E-01
   0.209E+03 -.395E+02 -.167E+03   -.247E+03 0.411E+02 0.149E+03   0.376E+02 -.170E+01 0.174E+02   0.136E-02 -.296E-01 -.530E-01
   -.538E+02 -.130E+03 -.666E+03   0.599E+02 0.151E+03 0.691E+03   -.616E+01 -.210E+02 -.252E+02   -.562E-02 0.288E-01 -.256E-01
   -.538E+02 0.130E+03 -.666E+03   0.599E+02 -.151E+03 0.691E+03   -.616E+01 0.210E+02 -.252E+02   -.562E-02 -.288E-01 -.256E-01
   -.139E+03 0.223E+03 -.495E+03   0.158E+03 -.256E+03 0.498E+03   -.190E+02 0.337E+02 -.275E+01   0.207E-01 0.176E-01 -.102E+00
   -.139E+03 -.223E+03 -.495E+03   0.158E+03 0.256E+03 0.498E+03   -.190E+02 -.337E+02 -.275E+01   0.207E-01 -.176E-01 -.102E+00
   0.254E+03 0.230E+02 -.162E+03   -.293E+03 -.281E+02 0.136E+03   0.391E+02 0.515E+01 0.258E+02   -.115E-01 0.307E-01 -.727E-01
   0.254E+03 -.230E+02 -.162E+03   -.293E+03 0.281E+02 0.136E+03   0.391E+02 -.515E+01 0.258E+02   -.115E-01 -.307E-01 -.727E-01
   -.184E+03 -.499E+02 0.702E+02   0.215E+03 0.604E+02 -.112E+03   -.310E+02 -.105E+02 0.416E+02   -.976E-02 0.312E-01 -.643E-01
   -.184E+03 0.499E+02 0.702E+02   0.215E+03 -.604E+02 -.112E+03   -.310E+02 0.105E+02 0.416E+02   -.976E-02 -.312E-01 -.643E-01
   -.176E+03 -.468E+02 -.553E+02   0.208E+03 0.612E+02 0.218E+02   -.317E+02 -.143E+02 0.336E+02   0.148E-01 0.370E-01 -.700E-01
   -.176E+03 0.468E+02 -.553E+02   0.208E+03 -.612E+02 0.218E+02   -.317E+02 0.143E+02 0.336E+02   0.148E-01 -.370E-01 -.700E-01
   0.807E+02 0.152E-11 -.549E+03   -.579E+02 0.168E-13 0.558E+03   -.229E+02 0.000E+00 -.938E+01   -.463E-01 -.194E-12 -.137E+00
   0.317E+02 0.424E+02 -.179E+01   -.205E+02 -.561E+01 0.154E+02   -.112E+02 -.368E+02 -.135E+02   -.108E-01 0.241E-01 -.386E-01
   0.317E+02 -.424E+02 -.179E+01   -.205E+02 0.561E+01 0.154E+02   -.112E+02 0.368E+02 -.135E+02   -.108E-01 -.241E-01 -.386E-01
   -.802E+02 -.222E+02 -.748E+03   0.856E+02 0.263E+01 0.778E+03   -.539E+01 0.194E+02 -.304E+02   -.108E-01 0.195E-01 -.331E-01
   -.802E+02 0.222E+02 -.748E+03   0.856E+02 -.263E+01 0.778E+03   -.539E+01 -.194E+02 -.304E+02   -.108E-01 -.195E-01 -.331E-01
   -.346E+02 0.120E+03 -.695E+03   0.200E+02 -.919E+02 0.715E+03   0.146E+02 -.287E+02 -.201E+02   0.301E-01 0.494E-01 -.612E-01
   -.346E+02 -.120E+03 -.695E+03   0.200E+02 0.919E+02 0.715E+03   0.146E+02 0.287E+02 -.201E+02   0.301E-01 -.494E-01 -.612E-01
   -.231E+02 0.198E+02 0.149E+03   0.179E+02 -.150E+02 -.190E+03   0.508E+01 -.479E+01 0.410E+02   0.125E-01 0.246E-01 -.405E-01
   -.231E+02 -.198E+02 0.149E+03   0.179E+02 0.150E+02 -.190E+03   0.508E+01 0.479E+01 0.410E+02   0.125E-01 -.246E-01 -.405E-01
   -.573E+02 0.108E-11 0.464E+03   0.523E+02 -.751E-14 -.508E+03   0.500E+01 0.000E+00 0.440E+02   0.359E-01 0.250E-12 -.248E-01
   -.145E+03 -.198E+03 0.908E+03   0.159E+03 0.236E+03 -.935E+03   -.150E+02 -.377E+02 0.267E+02   -.209E-01 -.115E+00 0.326E-01
   -.145E+03 0.198E+03 0.908E+03   0.159E+03 -.236E+03 -.935E+03   -.150E+02 0.377E+02 0.267E+02   -.209E-01 0.115E+00 0.326E-01
   0.376E+01 0.324E+03 0.721E+03   0.333E+01 -.365E+03 -.724E+03   -.712E+01 0.414E+02 0.326E+01   0.650E-02 -.790E-01 0.747E-02
   0.376E+01 -.324E+03 0.721E+03   0.333E+01 0.365E+03 -.724E+03   -.712E+01 -.414E+02 0.326E+01   0.650E-02 0.790E-01 0.747E-02
   -.181E+03 -.104E+03 0.995E+03   0.214E+03 0.124E+03 -.103E+04   -.326E+02 -.195E+02 0.309E+02   0.511E-01 -.184E-01 -.347E-02
   -.181E+03 0.104E+03 0.995E+03   0.214E+03 -.124E+03 -.103E+04   -.326E+02 0.195E+02 0.309E+02   0.511E-01 0.184E-01 -.347E-02
   0.317E+03 -.197E+00 0.887E+03   -.362E+03 0.629E+01 -.907E+03   0.449E+02 -.599E+01 0.197E+02   -.688E-01 -.371E-01 -.390E-02
   0.317E+03 0.197E+00 0.887E+03   -.362E+03 -.629E+01 -.907E+03   0.449E+02 0.599E+01 0.197E+02   -.688E-01 0.371E-01 -.390E-02
   0.745E+02 0.178E+03 0.868E+03   -.966E+02 -.208E+03 -.895E+03   0.219E+02 0.296E+02 0.267E+02   0.621E-01 0.898E-02 0.330E-01
   0.745E+02 -.178E+03 0.868E+03   -.966E+02 0.208E+03 -.895E+03   0.219E+02 -.296E+02 0.267E+02   0.621E-01 -.898E-02 0.330E-01
   -.208E+03 0.210E+03 0.503E+03   0.240E+03 -.233E+03 -.489E+03   -.319E+02 0.229E+02 -.140E+02   -.847E-01 0.262E-02 -.846E-01
   -.208E+03 -.210E+03 0.503E+03   0.240E+03 0.233E+03 -.489E+03   -.319E+02 -.229E+02 -.140E+02   -.847E-01 -.262E-02 -.846E-01
   0.186E+02 -.134E+03 0.253E+03   -.151E+02 0.154E+03 -.219E+03   -.359E+01 -.197E+02 -.330E+02   -.863E-02 -.141E-01 0.252E-01
   0.186E+02 0.134E+03 0.253E+03   -.151E+02 -.154E+03 -.219E+03   -.359E+01 0.197E+02 -.330E+02   -.863E-02 0.141E-01 0.252E-01
   0.934E+02 -.746E+01 0.249E+03   -.109E+03 0.204E+02 -.222E+03   0.160E+02 -.128E+02 -.271E+02   0.815E-01 -.470E-01 -.121E+00
   0.934E+02 0.746E+01 0.249E+03   -.109E+03 -.204E+02 -.222E+03   0.160E+02 0.128E+02 -.271E+02   0.815E-01 0.470E-01 -.121E+00
   -.888E+01 0.205E-11 -.790E+03   -.169E+02 0.117E-13 0.768E+03   0.257E+02 0.000E+00 0.227E+02   0.618E-01 0.278E-12 -.586E-01
   0.582E+02 -.779E-12 -.855E+03   -.671E+02 -.218E-13 0.827E+03   0.880E+01 0.000E+00 0.279E+02   0.168E-01 -.240E-12 -.739E-03
   -.723E+02 -.687E-12 -.827E+03   0.492E+02 -.174E-13 0.796E+03   0.232E+02 0.000E+00 0.311E+02   0.115E-01 -.111E-12 0.611E-02
   0.151E+02 0.667E+02 0.245E+03   -.232E+02 -.510E+02 -.217E+03   0.816E+01 -.157E+02 -.280E+02   0.971E-02 -.269E-01 -.601E-01
   0.151E+02 -.667E+02 0.245E+03   -.232E+02 0.510E+02 -.217E+03   0.816E+01 0.157E+02 -.280E+02   0.971E-02 0.269E-01 -.601E-01
   0.105E+03 0.485E+02 -.783E+03   -.132E+03 -.484E+02 0.763E+03   0.271E+02 -.583E-01 0.209E+02   0.101E-01 0.290E-01 -.178E-01
   0.105E+03 -.485E+02 -.783E+03   -.132E+03 0.484E+02 0.763E+03   0.271E+02 0.583E-01 0.209E+02   0.101E-01 -.290E-01 -.178E-01
   0.397E+02 0.638E+01 -.781E+03   -.410E+02 0.193E+02 0.759E+03   0.128E+01 -.258E+02 0.225E+02   -.679E-01 0.741E-01 -.522E-01
   0.397E+02 -.638E+01 -.781E+03   -.410E+02 -.193E+02 0.759E+03   0.128E+01 0.258E+02 0.225E+02   -.679E-01 -.741E-01 -.522E-01
   -.141E+02 0.232E+02 0.362E+03   0.202E+02 0.368E+01 -.340E+03   -.595E+01 -.269E+02 -.214E+02   -.537E-01 -.432E-01 -.570E-01
   -.141E+02 -.232E+02 0.362E+03   0.202E+02 -.368E+01 -.340E+03   -.595E+01 0.269E+02 -.214E+02   -.537E-01 0.432E-01 -.570E-01
   0.518E+02 0.383E-12 -.418E+03   -.161E+02 -.866E-14 0.424E+03   -.358E+02 0.000E+00 -.552E+01   -.361E-02 0.634E-12 -.481E-01
   0.316E+02 -.947E-13 -.570E+00   -.323E+02 -.195E-14 -.531E+01   0.630E+00 0.000E+00 0.596E+01   -.368E-02 -.901E-13 -.154E-01
   0.781E+02 -.374E-12 -.116E+03   -.850E+02 0.338E-15 0.120E+03   0.696E+01 0.000E+00 -.306E+01   -.106E-01 0.201E-14 -.135E-01
   0.631E+02 0.277E+02 0.322E+02   -.699E+02 -.293E+02 -.342E+02   0.680E+01 0.157E+01 0.205E+01   -.256E-02 0.488E-02 -.754E-02
   0.631E+02 -.277E+02 0.322E+02   -.699E+02 0.293E+02 -.342E+02   0.680E+01 -.157E+01 0.205E+01   -.256E-02 -.488E-02 -.754E-02
   -.201E+02 0.855E+02 -.411E+01   0.238E+02 -.929E+02 0.423E+01   -.371E+01 0.737E+01 -.323E-01   -.155E-02 0.345E-02 -.557E-02
   -.201E+02 -.855E+02 -.411E+01   0.238E+02 0.929E+02 0.423E+01   -.371E+01 -.737E+01 -.323E-01   -.155E-02 -.345E-02 -.557E-02
   -.537E+02 -.387E+02 -.628E+02   0.593E+02 0.412E+02 0.588E+02   -.550E+01 -.241E+01 0.401E+01   -.179E-02 0.275E-02 -.659E-02
   -.537E+02 0.387E+02 -.628E+02   0.593E+02 -.412E+02 0.588E+02   -.550E+01 0.241E+01 0.401E+01   -.179E-02 -.275E-02 -.659E-02
   0.242E+02 -.427E+02 -.968E+02   -.305E+02 0.463E+02 0.951E+02   0.630E+01 -.372E+01 0.176E+01   -.186E-02 0.282E-02 -.547E-02
   0.242E+02 0.427E+02 -.968E+02   -.305E+02 -.463E+02 0.951E+02   0.630E+01 0.372E+01 0.176E+01   -.186E-02 -.282E-02 -.547E-02
   -.596E+02 0.370E+02 -.724E+02   0.667E+02 -.366E+02 0.694E+02   -.711E+01 -.364E+00 0.305E+01   0.180E-02 0.511E-02 -.850E-02
   -.596E+02 -.370E+02 -.724E+02   0.667E+02 0.366E+02 0.694E+02   -.711E+01 0.364E+00 0.305E+01   0.180E-02 -.511E-02 -.850E-02
   0.627E+01 0.925E+02 -.976E+02   -.916E+01 -.100E+03 0.968E+02   0.294E+01 0.778E+01 0.794E+00   0.407E-02 0.458E-02 -.956E-02
   0.627E+01 -.925E+02 -.976E+02   -.916E+01 0.100E+03 0.968E+02   0.294E+01 -.778E+01 0.794E+00   0.407E-02 -.458E-02 -.956E-02
   0.119E+02 0.689E+02 -.235E+02   -.131E+02 -.759E+02 0.273E+02   0.126E+01 0.705E+01 -.373E+01   0.746E-03 0.336E-02 -.703E-02
   0.119E+02 -.689E+02 -.235E+02   -.131E+02 0.759E+02 0.273E+02   0.126E+01 -.705E+01 -.373E+01   0.746E-03 -.336E-02 -.703E-02
   -.347E+02 -.509E+02 -.415E+02   0.383E+02 0.564E+02 0.469E+02   -.354E+01 -.552E+01 -.537E+01   0.117E-02 0.329E-02 -.916E-02
   -.347E+02 0.509E+02 -.415E+02   0.383E+02 -.564E+02 0.469E+02   -.354E+01 0.552E+01 -.537E+01   0.117E-02 -.329E-02 -.916E-02
   0.554E+02 0.258E-12 0.241E+01   -.620E+02 0.679E-15 0.266E+01   0.652E+01 0.000E+00 -.509E+01   0.302E-02 -.556E-14 -.339E-02
   -.753E+02 0.609E-12 0.279E+02   0.826E+02 0.495E-14 -.241E+02   -.732E+01 0.000E+00 -.379E+01   0.172E-02 0.214E-13 -.629E-02
   0.153E+01 0.315E-12 -.215E+03   -.195E+01 0.189E-14 0.223E+03   0.348E+00 0.000E+00 -.829E+01   0.876E-02 0.469E-13 0.111E-01
   -.815E+02 -.182E-12 -.106E+03   0.891E+02 0.123E-14 0.104E+03   -.754E+01 0.000E+00 0.199E+01   0.116E-01 0.503E-13 -.725E-02
   0.853E+02 0.159E-13 -.137E+03   -.919E+02 -.121E-14 0.142E+03   0.660E+01 0.000E+00 -.519E+01   0.345E-03 0.426E-13 -.660E-02
   0.112E+02 0.273E-12 -.218E+03   -.136E+02 -.319E-15 0.226E+03   0.252E+01 0.000E+00 -.805E+01   0.115E-02 -.610E-13 0.117E-02
   -.119E+01 -.620E-14 -.226E+03   0.203E+01 0.101E-16 0.234E+03   -.899E+00 0.000E+00 -.838E+01   0.194E-02 -.630E-13 0.118E-02
   -.964E+02 0.177E-13 -.137E+03   0.105E+03 -.312E-15 0.136E+03   -.840E+01 0.000E+00 0.402E+00   -.132E-02 -.117E-13 -.543E-03
   -.322E+02 0.122E+02 0.682E+02   0.371E+02 -.112E+02 -.700E+02   -.501E+01 -.959E+00 0.184E+01   0.111E-01 -.475E-02 -.133E-01
   -.322E+02 -.122E+02 0.682E+02   0.371E+02 0.112E+02 -.700E+02   -.501E+01 0.959E+00 0.184E+01   0.111E-01 0.475E-02 -.133E-01
   0.227E+02 0.607E+02 0.113E+03   -.255E+02 -.663E+02 -.118E+03   0.279E+01 0.564E+01 0.445E+01   0.363E-02 -.202E-02 -.776E-02
   0.227E+02 -.607E+02 0.113E+03   -.255E+02 0.663E+02 -.118E+03   0.279E+01 -.564E+01 0.445E+01   0.363E-02 0.202E-02 -.776E-02
   -.387E+02 0.639E+02 -.185E+03   0.431E+02 -.700E+02 0.189E+03   -.444E+01 0.604E+01 -.378E+01   0.305E-02 0.365E-02 -.226E-02
   -.387E+02 -.639E+02 -.185E+03   0.431E+02 0.700E+02 0.189E+03   -.444E+01 -.604E+01 -.378E+01   0.305E-02 -.365E-02 -.226E-02
   0.782E+01 -.335E+02 -.162E+03   -.649E+01 0.394E+02 0.164E+03   -.128E+01 -.596E+01 -.256E+01   0.156E-02 0.927E-03 -.274E-02
   0.782E+01 0.335E+02 -.162E+03   -.649E+01 -.394E+02 0.164E+03   -.128E+01 0.596E+01 -.256E+01   0.156E-02 -.927E-03 -.274E-02
   0.593E+02 0.529E+02 -.129E+03   -.649E+02 -.583E+02 0.129E+03   0.551E+01 0.540E+01 -.153E-02   -.942E-02 0.627E-02 -.617E-02
   0.593E+02 -.529E+02 -.129E+03   -.649E+02 0.583E+02 0.129E+03   0.551E+01 -.540E+01 -.153E-02   -.942E-02 -.627E-02 -.617E-02
   -.468E+02 0.166E+02 -.204E+03   0.519E+02 -.180E+02 0.210E+03   -.512E+01 0.135E+01 -.644E+01   -.484E-02 0.108E-01 0.221E-02
   -.468E+02 -.166E+02 -.204E+03   0.519E+02 0.180E+02 0.210E+03   -.512E+01 -.135E+01 -.644E+01   -.484E-02 -.108E-01 0.221E-02
   -.220E+02 0.781E+02 0.798E+02   0.250E+02 -.854E+02 -.809E+02   -.298E+01 0.729E+01 0.101E+01   -.853E-02 -.158E-02 -.808E-02
   -.220E+02 -.781E+02 0.798E+02   0.250E+02 0.854E+02 -.809E+02   -.298E+01 -.729E+01 0.101E+01   -.853E-02 0.158E-02 -.808E-02
   0.296E+02 0.333E+01 0.126E+03   -.351E+02 -.359E+01 -.130E+03   0.544E+01 0.207E+00 0.422E+01   -.196E-01 -.786E-02 -.112E-01
   0.296E+02 -.333E+01 0.126E+03   -.351E+02 0.359E+01 -.130E+03   0.544E+01 -.207E+00 0.422E+01   -.196E-01 0.786E-02 -.112E-01
   -.139E+02 -.991E-13 -.386E+02   0.162E+02 -.150E-14 0.430E+02   -.228E+01 0.000E+00 -.457E+01   -.533E-03 0.207E-12 -.891E-02
   0.449E+02 -.106E-12 0.248E+02   -.484E+02 -.347E-14 -.323E+02   0.362E+01 0.000E+00 0.741E+01   0.290E-03 0.131E-12 -.994E-02
 -----------------------------------------------------------------------------------------------
   -.495E+01 0.311E-10 -.222E+03   0.115E-11 0.554E-13 -.335E-11   0.470E+01 0.000E+00 0.226E+03   0.240E+00 0.349E-11 -.402E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.41662      8.02780      1.51103        -0.020229      0.000000     -0.051501
      4.30414      8.02780      5.40567         0.017894      0.000000     -0.020558
      5.48411     12.95199      4.26834        -0.006279     -0.026007     -0.045316
      5.48411      3.10361      4.26834        -0.006279      0.026007     -0.045316
      1.00243      0.00000      4.69928         0.104854      0.000000      0.069034
      2.08277      0.00000     -0.31542         0.026734      0.000000     -0.005816
      3.03441      5.62530      1.08676        -0.029874     -0.025252      0.047175
      3.03441     10.43030      1.08676        -0.029874      0.025252      0.047175
      9.53267     11.86658      2.79845         0.019608      0.063446     -0.081029
      9.53267      4.18902      2.79845         0.019608     -0.063446     -0.081029
      1.15974     11.85956      8.47113         0.036739     -0.007173      0.071454
      1.15974      4.19604      8.47113         0.036739      0.007173      0.071454
      7.67661      0.00000      9.24796        -0.033118      0.000000     -0.277188
      3.19519      8.02780      8.92057         0.004302      0.000000      0.026092
      5.28920     12.94248      7.99821        -0.137207     -0.068507     -0.026096
      5.28920      3.11312      7.99821        -0.137207      0.068507     -0.026096
      8.40390     13.45286      7.29484        -0.041413      0.068276      0.135238
      8.40390      2.60274      7.29484        -0.041413     -0.068276      0.135238
      3.49772     10.84717      7.56079         0.059734     -0.037146      0.039627
      3.49772      5.20843      7.56079         0.059734      0.037146      0.039627
      9.43054      5.60117      0.52448         0.015946     -0.164868     -0.271798
      9.43054     10.45443      0.52448         0.015946      0.164868     -0.271798
      4.48538      2.71514      1.18207         0.052518      0.010997      0.085430
      4.48538     13.34046      1.18207         0.052518     -0.010997      0.085430
      1.07274      8.02780      5.37705         0.017872      0.000000     -0.016007
      8.20697      8.02780      9.85025         0.091172      0.000000      0.039461
      3.54411     14.34515      7.02081         0.148972     -0.000334      0.102387
      3.54411      1.71045      7.02081         0.148972      0.000334      0.102387
      6.77187      0.00000      4.71887        -0.020562      0.000000      0.059047
     -0.15104      0.00000      1.93938        -0.072258      0.000000      0.029575
      5.59262      6.12806      3.59893         0.007940     -0.028297     -0.041045
      5.59262      9.92754      3.59893         0.007940      0.028297     -0.041045
      3.37683     11.61072      8.85865         0.009953      0.051429     -0.013051
      3.37683      4.44488      8.85865         0.009953     -0.051429     -0.013051
      8.83879     12.15523      7.95971        -0.018734     -0.104792     -0.117717
      8.83879      3.90037      7.95971        -0.018734      0.104792     -0.117717
      6.96029     13.34406      6.95098         0.146173      0.088843      0.043076
      6.96029      2.71154      6.95098         0.146173     -0.088843      0.043076
      8.55137     14.50309      8.39789        -0.138159      0.162518      0.050879
      8.55137      1.55251      8.39789        -0.138159     -0.162518      0.050879
      3.96193      9.45306      7.86246        -0.034543     -0.047064      0.004903
      3.96193      6.60254      7.86246        -0.034543      0.047064      0.004903
      2.12885     10.84451      6.97383         0.035578      0.053475     -0.022201
      2.12885      5.21109      6.97383         0.035578     -0.053475     -0.022201
      9.26367     13.78805      6.18820        -0.044758      0.113084     -0.105310
      9.26367      2.26755      6.18820        -0.044758     -0.113084     -0.105310
      4.52734     11.45674      6.70533        -0.080046      0.101804      0.049694
      4.52734      4.59886      6.70533        -0.080046     -0.101804      0.049694
      1.32939      8.02780      8.32605        -0.060460      0.000000     -0.085955
      8.37950     10.88751      4.36135         0.027276      0.007947      0.015601
      8.37950      5.16809      4.36135         0.027276     -0.007947      0.015601
      1.44578     13.78449      9.10285        -0.025979     -0.064531     -0.030238
      1.44578      2.27111      9.10285        -0.025979      0.064531     -0.030238
      6.42383     11.31795      8.90985        -0.018765     -0.048382      0.013233
      6.42383      4.73765      8.90985        -0.018765      0.048382      0.013233
      1.58379     10.98559      3.91894        -0.038442     -0.016132     -0.037665
      1.58379      5.07001      3.91894        -0.038442      0.016132     -0.037665
      2.90419      8.02780      2.36585         0.050174      0.000000     -0.049161
      4.85536      3.91742      0.42149        -0.018691     -0.062637      0.066654
      4.85536     12.13818      0.42149        -0.018691      0.062637      0.066654
      0.09225      4.12021      0.76763         0.001997     -0.068871      0.015628
      0.09225     11.93539      0.76763         0.001997      0.068871      0.015628
      0.87766      6.15779     -0.33358         0.066146      0.089276      0.011268
      0.87766      9.89781     -0.33358         0.066146     -0.089276      0.011268
      8.08330      5.84780      0.00519        -0.082841      0.024675      0.025431
      8.08330     10.20780      0.00519        -0.082841     -0.024675      0.025431
      3.72875      1.75543      0.36763        -0.031000     -0.092272      0.089063
      3.72875     14.30017      0.36763        -0.031000      0.092272      0.089063
      5.70165      2.08464      1.80089        -0.061087      0.023059      0.001650
      5.70165     13.97096      1.80089        -0.061087     -0.023059      0.001650
      9.53485      6.15606      1.95883        -0.045070      0.119006      0.186476
      9.53485      9.89954      1.95883        -0.045070     -0.119006      0.186476
      3.59758      3.14279      2.38446         0.003372      0.020012     -0.004717
      3.59758     12.91281      2.38446         0.003372     -0.020012     -0.004717
      4.67806      8.02780     10.39097         0.012357      0.000000     -0.029918
      6.30365      0.00000     10.67384        -0.047340      0.000000     -0.093563
     -0.46712      0.00000     10.79047         0.090406      0.000000      0.106911
      1.25053      2.51710      3.09800         0.016159     -0.066615     -0.035238
      1.25053     13.53850      3.09800         0.016159      0.066615     -0.035238
      5.51397     13.68156      9.89234        -0.011122      0.026322     -0.031668
      5.51397      2.37404      9.89234        -0.011122     -0.026322     -0.031668
      0.68122     10.59742     10.00966        -0.041152     -0.026387      0.043607
      0.68122      5.45818     10.00966        -0.041152      0.026387      0.043607
      7.96757      2.77489      2.80826         0.062195     -0.040244      0.028305
      7.96757     13.28071      2.80826         0.062195      0.040244      0.028305
      5.90726      0.00000      8.13619        -0.023040      0.000000      0.021506
      1.21320      8.02780      7.29310        -0.015660      0.000000      0.071634
      0.42025      8.02780      8.72515         0.062233      0.000000      0.026852
      7.44650     10.65673      4.07454        -0.033633     -0.025890     -0.024592
      7.44650      5.39887      4.07454        -0.033633      0.025890     -0.024592
      8.80697     10.00869      4.36138         0.040011     -0.004583      0.063913
      8.80697      6.04691      4.36138         0.040011      0.004583      0.063913
      2.19435     14.12644      8.52681         0.012030      0.031042     -0.031748
      2.19435      1.92916      8.52681         0.012030     -0.031042     -0.031748
      0.62121     14.28281      8.84731         0.015199     -0.074214      0.046643
      0.62121      1.77279      8.84731         0.015199      0.074214      0.046643
      7.33224     11.34503      8.50971         0.040491      0.038232      0.072274
      7.33224      4.71057      8.50971         0.040491     -0.038232      0.072274
      6.09431     10.40631      8.80587         0.013625      0.063200     -0.037908
      6.09431      5.64929      8.80587         0.013625     -0.063200     -0.037908
      1.43483     10.14039      4.39727         0.031163      0.000611     -0.009727
      1.43483      5.91521      4.39727         0.031163     -0.000611     -0.009727
      1.98550     11.59917      4.55444         0.066725     -0.000251      0.064390
      1.98550      4.45643      4.55444         0.066725      0.000251      0.064390
      2.16304      8.02780      3.00092         0.014809      0.000000     -0.041724
      3.74723      8.02780      2.85557         0.020270      0.000000      0.009889
      4.64954      8.02780     11.36681        -0.085190      0.000000     -0.043150
      5.64116      8.02780     10.14972         0.015056      0.000000     -0.016807
      5.13720      0.00000      8.73442        -0.044809      0.000000     -0.079658
     -0.73567      0.00000     11.72530         0.087333      0.000000     -0.114962
      6.41954      0.00000     11.63048        -0.024160      0.000000      0.233508
      0.50735      0.00000     10.76709        -0.067028      0.000000     -0.053646
      2.22088      2.69973      2.73185        -0.085579      0.114709     -0.017276
      2.22088     13.35587      2.73185        -0.085579     -0.114709     -0.017276
      0.89981      1.78979      2.52530        -0.006506      0.047271     -0.007689
      0.89981     14.26581      2.52530        -0.006506     -0.047271     -0.007689
      6.04119     13.00015     10.34438        -0.023278     -0.018835      0.133747
      6.04119      3.05545     10.34438        -0.023278      0.018835      0.133747
      5.74137     14.59195     10.28995         0.058041     -0.039743     -0.069953
      5.74137      1.46365     10.28995         0.058041      0.039743     -0.069953
     -0.01890      9.89075     10.02315        -0.048677     -0.029118     -0.073574
     -0.01890      6.16485     10.02315        -0.048677      0.029118     -0.073574
      1.27346     10.42180     10.76306        -0.019378      0.037485     -0.031990
      1.27346      5.63380     10.76306        -0.019378     -0.037485     -0.031990
      8.33709      1.87065      2.68016         0.023247      0.019170     -0.066771
      8.33709     14.18495      2.68016         0.023247     -0.019170     -0.066771
      7.15994      2.73518      2.19123        -0.028017     -0.028922     -0.007993
      7.15994     13.32042      2.19123        -0.028017      0.028922     -0.007993
      7.33671      0.00000      5.87681         0.001270      0.000000     -0.134505
      5.47610      0.00000      7.25459         0.175892      0.000000     -0.110261
 -----------------------------------------------------------------------------------
    total drift:                               -0.008655      0.000000     -0.030866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.8708359195 eV

  energy  without entropy=     -670.8361758538  energy(sigma->0) =     -670.85350589
 
 d Force = 0.3710691E-01[ 0.275E-01, 0.467E-01]  d Energy = 0.3705108E-01 0.558E-04
 d Force =-0.1890905E+01[-0.182E+01,-0.196E+01]  d Ewald  =-0.1890846E+01-0.587E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.037051  1 .order   -0.037107   -0.046690   -0.027524
  (g-gl).g = 0.141E+00      g.g   = 0.148E+00  gl.gl    = 0.225E+00
 g(Force)  = 0.148E+00   g(Stress)= 0.000E+00 ortho     = 0.339E-02
 gamma     =   0.62472
 trial     =   0.31096
 opt step  =   0.75752  (harmonic =   0.75752) maximal distance =0.03458969
 next E    =  -670.890655   (d E  =  -0.05687)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3032910E-01  (-0.2389177E+01)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6448845 magnetization 

  free energy =  -0.662650489899E+03  energy without entropy=  -0.662618536038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5947301E-01  (-0.6422111E-01)
 number of electron     560.0000019 magnetization 
 augmentation part       34.5903632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.662709962909E+03  energy without entropy=  -0.662667218557E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1239600E-01  (-0.3823627E-01)
 number of electron     560.0000019 magnetization 
 augmentation part       34.7109225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6096
  0.8973  0.3219

  free energy =  -0.662722358907E+03  energy without entropy=  -0.662709724612E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1991609E-02  (-0.7721079E-02)
 number of electron     560.0000020 magnetization 
 augmentation part       34.5482711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4809
  0.9711  0.3345  0.1372

  free energy =  -0.662724350516E+03  energy without entropy=  -0.662678933561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2036078E-01  (-0.7679550E-02)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6709329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  1.3533  0.8853  0.4643  0.1146

  free energy =  -0.662703989736E+03  energy without entropy=  -0.662681197182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1165558E-02  (-0.3858715E-02)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6018853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8225
  1.8587  1.0811  0.5293  0.5293  0.1140

  free energy =  -0.662702824179E+03  energy without entropy=  -0.662662669731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1224724E-03  (-0.1146993E-01)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6578518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8788
  2.2611  0.9870  0.9870  0.4620  0.4620  0.1139

  free energy =  -0.662702946651E+03  energy without entropy=  -0.662675673336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.2457365E-02  (-0.2972716E-03)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6430695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9193
  2.3468  1.0928  1.0928  0.8352  0.4767  0.4767  0.1139

  free energy =  -0.662700489286E+03  energy without entropy=  -0.662668896837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.6874899E-03  (-0.5197279E-03)
 number of electron     560.0000019 magnetization 
 augmentation part       34.6430695 magnetization 

  free energy =  -0.662699801796E+03  energy without entropy=  -0.662665432845E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1479       2 -39.0453       3 -38.2700       4 -38.2700       5 -39.3518
       6 -37.6352       7 -36.9081       8 -36.9081       9 -41.5790      10 -41.5790
      11 -44.8150      12 -44.8150      13 -44.5110      14 -45.0792      15 -44.4821
      16 -44.4821      17 -99.8707      18 -99.8707      19-100.0809      20-100.0809
      21 -95.7570      22 -95.7570      23 -95.8548      24 -95.8548      25 -97.1185
      26 -98.1981      27 -97.9665      28 -97.9665      29 -99.2549      30 -96.0779
      31 -95.8374      32 -95.8374      33 -79.5954      34 -79.5954      35 -79.6364
      36 -79.6364      37 -79.6410      38 -79.6410      39 -79.6707      40 -79.6707
      41 -79.9475      42 -79.9475      43 -79.6719      44 -79.6719      45 -78.9884
      46 -78.9884      47 -79.5320      48 -79.5320      49 -79.9680      50 -78.0061
      51 -78.0061      52 -80.1474      53 -80.1474      54 -80.2864      55 -80.2864
      56 -78.4887      57 -78.4887      58 -77.7968      59 -75.2476      60 -75.2476
      61 -75.5649      62 -75.5649      63 -75.3309      64 -75.3309      65 -75.3156
      66 -75.3156      67 -75.4284      68 -75.4284      69 -75.6367      70 -75.6367
      71 -75.6286      72 -75.6286      73 -75.7534      74 -75.7534      75 -81.5602
      76 -79.2840      77 -81.5708      78 -77.2716      79 -77.2716      80 -80.2744
      81 -80.2744      82 -81.1480      83 -81.1480      84 -77.4341      85 -77.4341
      86 -80.6099      87 -42.3477      88 -43.3563      89 -41.0858      90 -41.0858
      91 -41.9376      92 -41.9376      93 -43.2004      94 -43.2004      95 -43.5576
      96 -43.5576      97 -43.5140      98 -43.5140      99 -44.1536     100 -44.1536
     101 -42.0830     102 -42.0830     103 -42.4601     104 -42.4601     105 -41.6866
     106 -41.8434     107 -45.2162     108 -44.6770     109 -44.4408     110 -45.4874
     111 -44.0907     112 -45.2889     113 -39.5325     114 -39.5325     115 -41.0609
     116 -41.0609     117 -44.2859     118 -44.2859     119 -43.0755     120 -43.0755
     121 -44.1136     122 -44.1136     123 -44.9489     124 -44.9489     125 -41.2046
     126 -41.2046     127 -40.2525     128 -40.2525     129 -42.8449     130 -43.9993
 
 
 
 E-fermi :  -1.6431     XC(G=0):  -4.2108     alpha+bet : -3.1975

 Fermi energy:        -1.6430829859

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0508      2.00000
      2     -31.7852      2.00000
      3     -31.0023      2.00000
      4     -31.0023      2.00000
      5     -30.3558      2.00000
      6     -29.8663      2.00000
      7     -29.6491      2.00000
      8     -29.6475      2.00000
      9     -28.5534      2.00000
     10     -28.5464      2.00000
     11     -28.1716      2.00000
     12     -28.1655      2.00000
     13     -26.2257      2.00000
     14     -26.0443      2.00000
     15     -25.6564      2.00000
     16     -25.6516      2.00000
     17     -25.3729      2.00000
     18     -25.0291      2.00000
     19     -25.0207      2.00000
     20     -24.8371      2.00000
     21     -24.8054      2.00000
     22     -24.7877      2.00000
     23     -24.7796      2.00000
     24     -24.5627      2.00000
     25     -24.5392      2.00000
     26     -24.4358      2.00000
     27     -24.3448      2.00000
     28     -24.3204      2.00000
     29     -24.1965      2.00000
     30     -24.1959      2.00000
     31     -24.1886      2.00000
     32     -24.1873      2.00000
     33     -24.1640      2.00000
     34     -24.1629      2.00000
     35     -24.0403      2.00000
     36     -24.0394      2.00000
     37     -23.9429      2.00000
     38     -23.9420      2.00000
     39     -23.8978      2.00000
     40     -23.8534      2.00000
     41     -23.3220      2.00000
     42     -23.2125      2.00000
     43     -23.2109      2.00000
     44     -22.6537      2.00000
     45     -22.6533      2.00000
     46     -22.5141      2.00000
     47     -22.1054      2.00000
     48     -22.1017      2.00000
     49     -21.7777      2.00000
     50     -21.7751      2.00000
     51     -20.1884      2.00000
     52     -20.1838      2.00000
     53     -20.1430      2.00000
     54     -20.1396      2.00000
     55     -20.0576      2.00000
     56     -20.0562      2.00000
     57     -19.9998      2.00000
     58     -19.9967      2.00000
     59     -19.8453      2.00000
     60     -19.8443      2.00000
     61     -19.7174      2.00000
     62     -19.7101      2.00000
     63     -19.3299      2.00000
     64     -17.6641      2.00000
     65     -17.6288      2.00000
     66     -17.5231      2.00000
     67     -16.6826      2.00000
     68     -15.8793      2.00000
     69     -15.7292      2.00000
     70     -15.6376      2.00000
     71     -15.5907      2.00000
     72     -15.4874      2.00000
     73     -15.3586      2.00000
     74     -15.3123      2.00000
     75     -15.0654      2.00000
     76     -15.0529      2.00000
     77     -14.6025      2.00000
     78     -14.5823      2.00000
     79     -14.5102      2.00000
     80     -14.5023      2.00000
     81     -14.4671      2.00000
     82     -14.4615      2.00000
     83     -14.2943      2.00000
     84     -14.2435      2.00000
     85     -14.1542      2.00000
     86     -14.0789      2.00000
     87     -13.9699      2.00000
     88     -13.9226      2.00000
     89     -13.8603      2.00000
     90     -13.8390      2.00000
     91     -13.8017      2.00000
     92     -13.4694      2.00000
     93     -13.4373      2.00000
     94     -13.4317      2.00000
     95     -13.4164      2.00000
     96     -13.3649      2.00000
     97     -13.3123      2.00000
     98     -13.2537      2.00000
     99     -13.2453      2.00000
    100     -13.1861      2.00000
    101     -13.1630      2.00000
    102     -13.1158      2.00000
    103     -13.0971      2.00000
    104     -13.0941      2.00000
    105     -12.9668      2.00000
    106     -12.9349      2.00000
    107     -12.6774      2.00000
    108     -12.6433      2.00000
    109     -12.5721      2.00000
    110     -12.3113      2.00000
    111     -12.1307      2.00000
    112     -11.9536      2.00000
    113     -11.8480      2.00000
    114     -11.7048      2.00000
    115     -11.6864      2.00000
    116     -11.5828      2.00000
    117     -11.5247      2.00000
    118     -11.4870      2.00000
    119     -11.3058      2.00000
    120     -11.2831      2.00000
    121     -11.1957      2.00000
    122     -11.1657      2.00000
    123     -11.1459      2.00000
    124     -10.9968      2.00000
    125     -10.8561      2.00000
    126     -10.7930      2.00000
    127     -10.7619      2.00000
    128     -10.6635      2.00000
    129     -10.6415      2.00000
    130     -10.5982      2.00000
    131     -10.5599      2.00000
    132     -10.5169      2.00000
    133     -10.2336      2.00000
    134     -10.2331      2.00000
    135     -10.2326      2.00000
    136     -10.1680      2.00000
    137     -10.0544      2.00000
    138      -9.9665      2.00000
    139      -9.8328      2.00000
    140      -9.6586      2.00000
    141      -9.6386      2.00000
    142      -9.6329      2.00000
    143      -9.6160      2.00000
    144      -9.5834      2.00000
    145      -9.5659      2.00000
    146      -9.5559      2.00000
    147      -9.3910      2.00000
    148      -9.2621      2.00000
    149      -9.1512      2.00000
    150      -9.0909      2.00000
    151      -9.0905      2.00000
    152      -8.7557      2.00000
    153      -8.6820      2.00000
    154      -8.6514      2.00000
    155      -8.6130      2.00000
    156      -8.4959      2.00000
    157      -8.4066      2.00000
    158      -8.3593      2.00000
    159      -8.3110      2.00000
    160      -8.2943      2.00000
    161      -8.2174      2.00000
    162      -8.1878      2.00000
    163      -8.0800      2.00000
    164      -8.0719      2.00000
    165      -7.9937      2.00000
    166      -7.9854      2.00000
    167      -7.9599      2.00000
    168      -7.9558      2.00000
    169      -7.8915      2.00000
    170      -7.8782      2.00000
    171      -7.8769      2.00000
    172      -7.8489      2.00000
    173      -7.8111      2.00000
    174      -7.7465      2.00000
    175      -7.7009      2.00000
    176      -7.6698      2.00000
    177      -7.6310      2.00000
    178      -7.5483      2.00000
    179      -7.5469      2.00000
    180      -7.4811      2.00000
    181      -7.3955      2.00000
    182      -7.3675      2.00000
    183      -7.3223      2.00000
    184      -7.2870      2.00000
    185      -7.2627      2.00000
    186      -7.2388      2.00000
    187      -7.2124      2.00000
    188      -7.1248      2.00000
    189      -7.1130      2.00000
    190      -7.0779      2.00000
    191      -7.0491      2.00000
    192      -7.0220      2.00000
    193      -6.9537      2.00000
    194      -6.9331      2.00000
    195      -6.9142      2.00000
    196      -6.8458      2.00000
    197      -6.8307      2.00000
    198      -6.8056      2.00000
    199      -6.6929      2.00000
    200      -6.6755      2.00000
    201      -6.6644      2.00000
    202      -6.5911      2.00000
    203      -6.4947      2.00000
    204      -6.4546      2.00000
    205      -6.4247      2.00000
    206      -6.3577      2.00000
    207      -6.3245      2.00000
    208      -6.3209      2.00000
    209      -6.2679      2.00000
    210      -6.2505      2.00000
    211      -6.1946      2.00000
    212      -6.1883      2.00000
    213      -6.1598      2.00000
    214      -6.1425      2.00000
    215      -6.0984      2.00000
    216      -6.0670      2.00000
    217      -5.9614      2.00000
    218      -5.9159      2.00000
    219      -5.8978      2.00000
    220      -5.8028      2.00000
    221      -5.7760      2.00000
    222      -5.7353      2.00000
    223      -5.7028      2.00000
    224      -5.6583      2.00000
    225      -5.6306      2.00000
    226      -5.6077      2.00000
    227      -5.5306      2.00000
    228      -5.5045      2.00000
    229      -5.2257      2.00000
    230      -5.2018      2.00000
    231      -5.0139      2.00000
    232      -4.9961      2.00000
    233      -4.9861      2.00000
    234      -4.9637      2.00000
    235      -4.7758      2.00000
    236      -4.7565      2.00000
    237      -4.6415      2.00000
    238      -4.6137      2.00000
    239      -4.5551      2.00000
    240      -4.5446      2.00000
    241      -4.5256      2.00000
    242      -4.2055      2.00000
    243      -4.1729      2.00000
    244      -4.1572      2.00000
    245      -4.1157      2.00000
    246      -4.0721      2.00000
    247      -4.0188      2.00000
    248      -3.9299      2.00000
    249      -3.9153      2.00000
    250      -3.8963      2.00000
    251      -3.8902      2.00000
    252      -3.8654      2.00000
    253      -3.8548      2.00000
    254      -3.7684      2.00000
    255      -3.7534      2.00000
    256      -3.7267      2.00000
    257      -3.6777      2.00000
    258      -3.6701      2.00000
    259      -3.6585      2.00000
    260      -3.6464      2.00000
    261      -3.5948      2.00000
    262      -3.5850      2.00000
    263      -3.5746      2.00000
    264      -3.5384      2.00000
    265      -3.5173      2.00000
    266      -3.5117      2.00000
    267      -3.4033      2.00000
    268      -3.2947      2.00000
    269      -2.1830      2.00000
    270      -2.1333      2.00000
    271      -2.1109      2.00000
    272      -2.0869      2.00000
    273      -1.9678      2.00000
    274      -1.9507      2.00000
    275      -1.8402      2.00000
    276      -1.8192      2.00000
    277      -1.7879      1.99996
    278      -1.7216      1.97362
    279      -1.7214      1.97328
    280      -1.6786      1.68437
    281      -1.6300      0.71083
    282      -1.0139      0.00000
    283      -0.2390      0.00000
    284       0.1410      0.00000
    285       0.2203      0.00000
    286       0.5365      0.00000
    287       0.6671      0.00000
    288       0.6694      0.00000
    289       0.7163      0.00000
    290       0.9996      0.00000
    291       1.1764      0.00000
    292       1.3729      0.00000
    293       1.5557      0.00000
    294       1.5724      0.00000
    295       1.6644      0.00000
    296       1.8678      0.00000
    297       1.9482      0.00000
    298       2.0181      0.00000
    299       2.0573      0.00000
    300       2.1420      0.00000
    301       2.2345      0.00000
    302       2.2641      0.00000
    303       2.2843      0.00000
    304       2.3536      0.00000
    305       2.4295      0.00000
    306       2.4950      0.00000
    307       2.5414      0.00000
    308       2.6002      0.00000
    309       2.6153      0.00000
    310       2.6865      0.00000
    311       2.7139      0.00000
    312       2.7346      0.00000
    313       2.7966      0.00000
    314       2.8376      0.00000
    315       2.9155      0.00000
    316       2.9600      0.00000
    317       2.9753      0.00000
    318       3.0425      0.00000
    319       3.0627      0.00000
    320       3.0976      0.00000
    321       3.1404      0.00000
    322       3.1767      0.00000
    323       3.1845      0.00000
    324       3.2304      0.00000
    325       3.2468      0.00000
    326       3.3006      0.00000
    327       3.3626      0.00000
    328       3.4248      0.00000
    329       3.4602      0.00000
    330       3.4804      0.00000
    331       3.5440      0.00000
    332       3.5683      0.00000
    333       3.5751      0.00000
    334       3.5999      0.00000
    335       3.6288      0.00000
    336       3.6704      0.00000
    337       3.6970      0.00000
    338       3.7595      0.00000
    339       3.7740      0.00000
    340       3.8216      0.00000
    341       3.8460      0.00000
    342       3.8899      0.00000
    343       3.9059      0.00000
    344       3.9282      0.00000
    345       3.9929      0.00000
    346       4.0439      0.00000
    347       4.0509      0.00000
    348       4.0924      0.00000
    349       4.1254      0.00000
    350       4.1639      0.00000
    351       4.2093      0.00000
    352       4.2231      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0508      2.00000
      2     -31.7852      2.00000
      3     -31.0023      2.00000
      4     -31.0023      2.00000
      5     -30.3558      2.00000
      6     -29.8663      2.00000
      7     -29.6491      2.00000
      8     -29.6475      2.00000
      9     -28.5533      2.00000
     10     -28.5463      2.00000
     11     -28.1718      2.00000
     12     -28.1657      2.00000
     13     -26.2257      2.00000
     14     -26.0443      2.00000
     15     -25.6565      2.00000
     16     -25.6516      2.00000
     17     -25.3729      2.00000
     18     -25.0293      2.00000
     19     -25.0210      2.00000
     20     -24.8346      2.00000
     21     -24.7992      2.00000
     22     -24.7911      2.00000
     23     -24.7865      2.00000
     24     -24.5611      2.00000
     25     -24.5376      2.00000
     26     -24.4352      2.00000
     27     -24.3438      2.00000
     28     -24.3199      2.00000
     29     -24.1966      2.00000
     30     -24.1960      2.00000
     31     -24.1902      2.00000
     32     -24.1890      2.00000
     33     -24.1637      2.00000
     34     -24.1626      2.00000
     35     -24.0391      2.00000
     36     -24.0383      2.00000
     37     -23.9442      2.00000
     38     -23.9433      2.00000
     39     -23.8975      2.00000
     40     -23.8532      2.00000
     41     -23.3220      2.00000
     42     -23.2126      2.00000
     43     -23.2109      2.00000
     44     -22.6537      2.00000
     45     -22.6533      2.00000
     46     -22.5141      2.00000
     47     -22.1158      2.00000
     48     -22.1119      2.00000
     49     -21.7649      2.00000
     50     -21.7625      2.00000
     51     -20.1882      2.00000
     52     -20.1836      2.00000
     53     -20.1427      2.00000
     54     -20.1394      2.00000
     55     -20.0571      2.00000
     56     -20.0557      2.00000
     57     -20.0001      2.00000
     58     -19.9970      2.00000
     59     -19.8495      2.00000
     60     -19.8483      2.00000
     61     -19.7174      2.00000
     62     -19.7102      2.00000
     63     -19.3299      2.00000
     64     -17.6647      2.00000
     65     -17.6287      2.00000
     66     -17.5237      2.00000
     67     -16.6823      2.00000
     68     -15.8791      2.00000
     69     -15.7299      2.00000
     70     -15.6375      2.00000
     71     -15.5906      2.00000
     72     -15.4877      2.00000
     73     -15.3590      2.00000
     74     -15.3124      2.00000
     75     -15.0653      2.00000
     76     -15.0516      2.00000
     77     -14.5967      2.00000
     78     -14.5793      2.00000
     79     -14.5091      2.00000
     80     -14.5010      2.00000
     81     -14.4675      2.00000
     82     -14.4620      2.00000
     83     -14.2916      2.00000
     84     -14.2458      2.00000
     85     -14.1437      2.00000
     86     -14.0810      2.00000
     87     -13.9802      2.00000
     88     -13.9225      2.00000
     89     -13.8603      2.00000
     90     -13.8394      2.00000
     91     -13.8075      2.00000
     92     -13.4717      2.00000
     93     -13.4366      2.00000
     94     -13.4311      2.00000
     95     -13.4170      2.00000
     96     -13.3652      2.00000
     97     -13.3117      2.00000
     98     -13.2532      2.00000
     99     -13.2453      2.00000
    100     -13.1867      2.00000
    101     -13.1629      2.00000
    102     -13.1149      2.00000
    103     -13.0970      2.00000
    104     -13.0943      2.00000
    105     -12.9447      2.00000
    106     -12.9128      2.00000
    107     -12.7079      2.00000
    108     -12.6720      2.00000
    109     -12.5549      2.00000
    110     -12.3142      2.00000
    111     -12.1226      2.00000
    112     -11.9838      2.00000
    113     -11.8500      2.00000
    114     -11.7298      2.00000
    115     -11.7237      2.00000
    116     -11.5838      2.00000
    117     -11.4978      2.00000
    118     -11.4639      2.00000
    119     -11.2901      2.00000
    120     -11.2629      2.00000
    121     -11.1883      2.00000
    122     -11.1682      2.00000
    123     -11.1426      2.00000
    124     -11.0002      2.00000
    125     -10.8645      2.00000
    126     -10.8154      2.00000
    127     -10.7742      2.00000
    128     -10.6529      2.00000
    129     -10.6236      2.00000
    130     -10.5203      2.00000
    131     -10.4178      2.00000
    132     -10.4038      2.00000
    133     -10.2468      2.00000
    134     -10.2273      2.00000
    135     -10.2206      2.00000
    136     -10.1674      2.00000
    137     -10.0646      2.00000
    138     -10.0485      2.00000
    139      -9.9653      2.00000
    140      -9.9499      2.00000
    141      -9.8323      2.00000
    142      -9.6742      2.00000
    143      -9.6581      2.00000
    144      -9.6311      2.00000
    145      -9.6038      2.00000
    146      -9.4981      2.00000
    147      -9.3819      2.00000
    148      -9.0208      2.00000
    149      -9.0056      2.00000
    150      -8.9428      2.00000
    151      -8.9115      2.00000
    152      -8.8156      2.00000
    153      -8.7811      2.00000
    154      -8.5990      2.00000
    155      -8.4970      2.00000
    156      -8.4798      2.00000
    157      -8.4027      2.00000
    158      -8.3924      2.00000
    159      -8.3285      2.00000
    160      -8.2906      2.00000
    161      -8.2481      2.00000
    162      -8.2383      2.00000
    163      -8.1345      2.00000
    164      -8.1254      2.00000
    165      -8.0974      2.00000
    166      -8.0630      2.00000
    167      -7.9791      2.00000
    168      -7.9438      2.00000
    169      -7.8977      2.00000
    170      -7.8770      2.00000
    171      -7.8680      2.00000
    172      -7.7667      2.00000
    173      -7.7632      2.00000
    174      -7.6919      2.00000
    175      -7.6814      2.00000
    176      -7.6687      2.00000
    177      -7.6463      2.00000
    178      -7.5327      2.00000
    179      -7.4670      2.00000
    180      -7.4547      2.00000
    181      -7.4457      2.00000
    182      -7.4169      2.00000
    183      -7.3224      2.00000
    184      -7.2739      2.00000
    185      -7.2526      2.00000
    186      -7.2510      2.00000
    187      -7.2223      2.00000
    188      -7.1323      2.00000
    189      -7.1308      2.00000
    190      -7.0712      2.00000
    191      -7.0475      2.00000
    192      -7.0199      2.00000
    193      -6.9800      2.00000
    194      -6.9726      2.00000
    195      -6.9151      2.00000
    196      -6.8346      2.00000
    197      -6.8205      2.00000
    198      -6.8044      2.00000
    199      -6.6911      2.00000
    200      -6.6753      2.00000
    201      -6.6685      2.00000
    202      -6.5779      2.00000
    203      -6.4921      2.00000
    204      -6.4465      2.00000
    205      -6.4086      2.00000
    206      -6.4015      2.00000
    207      -6.3242      2.00000
    208      -6.2996      2.00000
    209      -6.2984      2.00000
    210      -6.2502      2.00000
    211      -6.1853      2.00000
    212      -6.1640      2.00000
    213      -6.1524      2.00000
    214      -6.1440      2.00000
    215      -6.0940      2.00000
    216      -6.0663      2.00000
    217      -5.9422      2.00000
    218      -5.8969      2.00000
    219      -5.8803      2.00000
    220      -5.8615      2.00000
    221      -5.8045      2.00000
    222      -5.7374      2.00000
    223      -5.7003      2.00000
    224      -5.6547      2.00000
    225      -5.6222      2.00000
    226      -5.6203      2.00000
    227      -5.4945      2.00000
    228      -5.4785      2.00000
    229      -5.2311      2.00000
    230      -5.2019      2.00000
    231      -5.0116      2.00000
    232      -4.9792      2.00000
    233      -4.9778      2.00000
    234      -4.9585      2.00000
    235      -4.7953      2.00000
    236      -4.7562      2.00000
    237      -4.6630      2.00000
    238      -4.6433      2.00000
    239      -4.6326      2.00000
    240      -4.5532      2.00000
    241      -4.5066      2.00000
    242      -4.2017      2.00000
    243      -4.1830      2.00000
    244      -4.1205      2.00000
    245      -4.0717      2.00000
    246      -4.0669      2.00000
    247      -4.0171      2.00000
    248      -3.9488      2.00000
    249      -3.9452      2.00000
    250      -3.9076      2.00000
    251      -3.8812      2.00000
    252      -3.8766      2.00000
    253      -3.8275      2.00000
    254      -3.7641      2.00000
    255      -3.7634      2.00000
    256      -3.7439      2.00000
    257      -3.6884      2.00000
    258      -3.6827      2.00000
    259      -3.6585      2.00000
    260      -3.6468      2.00000
    261      -3.6211      2.00000
    262      -3.6040      2.00000
    263      -3.5730      2.00000
    264      -3.5284      2.00000
    265      -3.5171      2.00000
    266      -3.5064      2.00000
    267      -3.4096      2.00000
    268      -3.2962      2.00000
    269      -2.1808      2.00000
    270      -2.1262      2.00000
    271      -2.0995      2.00000
    272      -2.0921      2.00000
    273      -1.9528      2.00000
    274      -1.9358      2.00000
    275      -1.8415      2.00000
    276      -1.8196      2.00000
    277      -1.7994      1.99999
    278      -1.7275      1.98301
    279      -1.7209      1.97231
    280      -1.6799      1.70263
    281      -1.4006      0.00000
    282      -0.8992      0.00000
    283      -0.3738      0.00000
    284      -0.0998      0.00000
    285      -0.0640      0.00000
    286       0.4218      0.00000
    287       0.6179      0.00000
    288       0.7578      0.00000
    289       1.0792      0.00000
    290       1.1090      0.00000
    291       1.2927      0.00000
    292       1.5064      0.00000
    293       1.5273      0.00000
    294       1.5924      0.00000
    295       1.6871      0.00000
    296       1.7394      0.00000
    297       1.9268      0.00000
    298       1.9728      0.00000
    299       2.1165      0.00000
    300       2.1291      0.00000
    301       2.2359      0.00000
    302       2.2842      0.00000
    303       2.3368      0.00000
    304       2.4215      0.00000
    305       2.4897      0.00000
    306       2.4963      0.00000
    307       2.5653      0.00000
    308       2.6257      0.00000
    309       2.6729      0.00000
    310       2.7451      0.00000
    311       2.7782      0.00000
    312       2.8120      0.00000
    313       2.8232      0.00000
    314       2.9180      0.00000
    315       2.9261      0.00000
    316       2.9657      0.00000
    317       2.9901      0.00000
    318       3.0438      0.00000
    319       3.0551      0.00000
    320       3.0785      0.00000
    321       3.1465      0.00000
    322       3.1541      0.00000
    323       3.2128      0.00000
    324       3.2573      0.00000
    325       3.2724      0.00000
    326       3.3172      0.00000
    327       3.3627      0.00000
    328       3.3876      0.00000
    329       3.3946      0.00000
    330       3.4705      0.00000
    331       3.4955      0.00000
    332       3.5341      0.00000
    333       3.5628      0.00000
    334       3.5703      0.00000
    335       3.5995      0.00000
    336       3.6016      0.00000
    337       3.6392      0.00000
    338       3.6758      0.00000
    339       3.7248      0.00000
    340       3.8066      0.00000
    341       3.8245      0.00000
    342       3.8319      0.00000
    343       3.8629      0.00000
    344       3.8789      0.00000
    345       3.8946      0.00000
    346       3.9373      0.00000
    347       3.9743      0.00000
    348       4.0206      0.00000
    349       4.0306      0.00000
    350       4.0774      0.00000
    351       4.1060      0.00000
    352       4.1767      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.657  -0.252   0.000  -0.003   0.003   0.000  -0.003   0.003
 -0.252  -1.894   0.000  -0.003   0.006   0.000  -0.003   0.006
  0.000   0.000 -17.214   0.000   0.000 -16.951   0.000   0.000
 -0.003  -0.003   0.000 -17.227  -0.004   0.000 -16.964  -0.004
  0.003   0.006   0.000  -0.004 -17.228   0.000  -0.004 -16.965
  0.000   0.000 -16.951   0.000   0.000 -16.685   0.000   0.000
 -0.003  -0.003   0.000 -16.964  -0.004   0.000 -16.698  -0.004
  0.003   0.006   0.000  -0.004 -16.965   0.000  -0.004 -16.699
  0.000   0.000   0.005  -0.000   0.000   0.004  -0.000   0.000
  0.000   0.000  -0.003   0.000  -0.000  -0.003   0.000  -0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.003  -0.001  -0.000   0.004  -0.002  -0.000   0.004  -0.002
 -0.006  -0.001  -0.000   0.001   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.052   0.084   0.000   0.053  -0.085   0.000   0.000   0.002   0.002   0.004
 -0.006   0.212   0.000   0.096  -0.246   0.000  -0.068   0.194   0.000   0.000  -0.009  -0.011  -0.012
  0.000   0.000   3.873   0.000   0.000  -1.776   0.000   0.000  -0.078   0.064   0.000   0.000   0.000
 -0.052   0.096   0.000   2.837  -0.358   0.000  -0.898   0.309   0.000   0.000   0.016  -0.024  -0.045
  0.084  -0.246   0.000  -0.358   2.829   0.000   0.309  -0.898   0.000   0.000   0.038  -0.020  -0.012
  0.000   0.000  -1.776   0.000   0.000   1.693   0.000   0.000   0.063  -0.051   0.000   0.000   0.000
  0.053  -0.068   0.000  -0.898   0.309   0.000   0.969  -0.262   0.000   0.000  -0.007   0.015   0.039
 -0.085   0.194   0.000   0.309  -0.898   0.000  -0.262   0.975   0.000   0.000  -0.029   0.021   0.002
  0.000   0.000  -0.078   0.000   0.000   0.063   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.064   0.000   0.000  -0.051   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.016   0.038   0.000  -0.007  -0.029   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.011   0.000  -0.024  -0.020   0.000   0.015   0.021   0.000   0.000  -0.001   0.003   0.001
  0.004  -0.012   0.000  -0.045  -0.012   0.000   0.039   0.002   0.000   0.000  -0.000   0.001   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196503
  Edisp (eV):   -8.19028

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88837.32970 87878.37081-99393.29270    -0.00000    -0.00000   351.53995
  Hartree 98000.82790 97723.27405-86019.40829     0.00000    -0.00000   224.96224
  E(xc)   -2500.90011 -2504.72550 -2506.18087    -0.00000    -0.00000     0.71806
  Local  ************************177687.00871    -0.00000    -0.00000  -533.78738
  n-local  -661.98074  -681.86791  -683.85202    -0.00000     0.00000    -3.22032
  augment   150.34285   159.62789   161.64224     0.00000    -0.00000    -1.79344
  Kinetic 10096.25102 10294.01033 10285.74323    -0.00000     0.00000   -38.34708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.32688    -8.35165    -6.73181     0.00000    -0.00000     0.13882
  -------------------------------------------------------------------------------------
  Total     -11.97004     2.32939    -6.42359     0.00000     0.00000     0.21084
  in kB      -5.20508     1.01292    -2.79325     0.00000     0.00000     0.09168
  external pressure =       -2.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.215E+03 -.680E-12 0.767E+03   -.213E+03 0.307E-12 -.768E+03   -.217E+01 0.000E+00 0.125E+01   0.451E-02 -.910E-12 -.248E-01
   -.136E+03 0.317E-11 -.347E+02   0.137E+03 -.180E-13 0.322E+02   -.142E+01 0.000E+00 0.246E+01   0.212E-02 -.510E-12 -.518E-01
   0.187E+02 -.310E+02 0.120E+03   -.194E+02 0.303E+02 -.125E+03   0.577E+00 0.688E+00 0.414E+01   0.129E-01 -.237E-02 -.550E-01
   0.187E+02 0.310E+02 0.120E+03   -.194E+02 -.303E+02 -.125E+03   0.577E+00 -.688E+00 0.414E+01   0.129E-01 0.237E-02 -.550E-01
   -.116E+03 0.708E-12 0.809E+02   0.115E+03 0.318E-12 -.835E+02   0.844E+00 0.000E+00 0.255E+01   -.771E-02 0.384E-13 -.186E-01
   0.146E+03 -.382E-12 0.121E+04   -.143E+03 0.577E-13 -.121E+04   -.342E+01 0.000E+00 -.298E+01   0.392E-01 0.550E-12 -.730E-02
   -.141E+03 -.109E+03 0.983E+03   0.140E+03 0.108E+03 -.984E+03   0.365E+00 0.110E+01 0.553E+00   0.124E-01 -.184E-01 -.179E-01
   -.141E+03 0.109E+03 0.983E+03   0.140E+03 -.108E+03 -.984E+03   0.365E+00 -.110E+01 0.553E+00   0.124E-01 0.184E-01 -.179E-01
   0.128E+02 -.195E+02 0.941E+02   -.129E+02 0.193E+02 -.961E+02   0.464E-01 0.231E+00 0.181E+01   -.216E-02 -.225E-02 -.697E-02
   0.128E+02 0.195E+02 0.941E+02   -.129E+02 -.193E+02 -.961E+02   0.464E-01 -.231E+00 0.181E+01   -.216E-02 0.225E-02 -.697E-02
   0.118E+02 0.116E+02 -.188E+03   -.123E+02 -.111E+02 0.188E+03   0.628E+00 -.469E+00 -.165E-01   -.415E-02 0.346E-02 -.791E-02
   0.118E+02 -.116E+02 -.188E+03   -.123E+02 0.111E+02 0.188E+03   0.628E+00 0.469E+00 -.165E-01   -.415E-02 -.346E-02 -.791E-02
   -.897E+01 -.562E-13 -.224E+03   0.869E+01 0.295E-13 0.224E+03   0.172E+00 0.000E+00 0.111E+00   0.336E-02 -.541E-13 -.457E-02
   0.102E+02 -.513E-13 -.253E+03   -.979E+01 -.599E-13 0.250E+03   -.429E+00 0.000E+00 0.344E+01   -.295E-03 -.181E-13 -.120E-01
   0.180E+02 -.155E+02 -.152E+03   -.175E+02 0.154E+02 0.152E+03   -.821E+00 -.587E-01 0.315E+00   0.327E-02 0.441E-03 -.798E-02
   0.180E+02 0.155E+02 -.152E+03   -.175E+02 -.154E+02 0.152E+03   -.821E+00 0.587E-01 0.315E+00   0.327E-02 -.441E-03 -.798E-02
   -.161E+02 0.409E+02 -.302E+03   0.191E+02 -.395E+02 0.296E+03   -.267E+01 -.129E+01 0.615E+01   -.288E-02 0.167E-03 -.236E-01
   -.161E+02 -.409E+02 -.302E+03   0.191E+02 0.395E+02 0.296E+03   -.267E+01 0.129E+01 0.615E+01   -.288E-02 -.167E-03 -.236E-01
   -.440E+00 0.326E+02 -.374E+03   0.371E+00 -.298E+02 0.373E+03   0.252E+00 -.288E+01 0.670E+00   -.972E-03 0.123E-01 -.386E-01
   -.440E+00 -.326E+02 -.374E+03   0.371E+00 0.298E+02 0.373E+03   0.252E+00 0.288E+01 0.670E+00   -.972E-03 -.123E-01 -.386E-01
   0.458E+02 0.282E+02 0.733E+03   -.465E+02 -.265E+02 -.737E+03   0.749E+00 -.182E+01 0.377E+01   -.948E-02 0.370E-03 -.746E-03
   0.458E+02 -.282E+02 0.733E+03   -.465E+02 0.265E+02 -.737E+03   0.749E+00 0.182E+01 0.377E+01   -.948E-02 -.370E-03 -.746E-03
   -.407E+02 0.591E+02 0.643E+03   0.417E+02 -.584E+02 -.648E+03   -.126E+01 -.708E+00 0.458E+01   0.186E-01 -.594E-04 -.562E-01
   -.407E+02 -.591E+02 0.643E+03   0.417E+02 0.584E+02 -.648E+03   -.126E+01 0.708E+00 0.458E+01   0.186E-01 0.594E-04 -.562E-01
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 -----------------------------------------------------------------------------------------------
   -.864E+01 0.404E-11 -.223E+03   -.213E-13 -.251E-12 0.104E-11   0.864E+01 0.000E+00 0.226E+03   -.142E-01 0.264E-11 -.210E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.41951      8.02780      1.49945        -0.031036      0.000000     -0.037694
      4.30509      8.02780      5.40330         0.021312      0.000000     -0.022319
      5.48754     12.94613      4.26532        -0.005283     -0.020978     -0.018142
      5.48754      3.10947      4.26532        -0.005283      0.020978     -0.018142
      1.00380      0.00000      4.71259         0.101228      0.000000      0.016358
      2.07939      0.00000     -0.32625         0.024042      0.000000      0.010025
      3.03354      5.62460      1.08959        -0.018050     -0.034780      0.044459
      3.03354     10.43100      1.08959        -0.018050      0.034780      0.044459
      9.53098     11.86598      2.79916         0.027592      0.059124     -0.091702
      9.53098      4.18962      2.79916         0.027592     -0.059124     -0.091702
      1.15289     11.85798      8.46992         0.065888     -0.006426      0.073649
      1.15289      4.19762      8.46992         0.065888      0.006426      0.073649
      7.68238      0.00000      9.25074        -0.176293      0.000000     -0.210132
      3.19528      8.02780      8.91440        -0.011732      0.000000      0.028820
      5.29043     12.94403      8.00163        -0.180200     -0.042551     -0.011708
      5.29043      3.11157      8.00163        -0.180200      0.042551     -0.011708
      8.39904     13.46035      7.29742         0.190014      0.138363      0.050951
      8.39904      2.59525      7.29742         0.190014     -0.138363      0.050951
      3.49759     10.84955      7.56201         0.185520     -0.113978      0.081632
      3.49759      5.20605      7.56201         0.185520      0.113978      0.081632
      9.43352      5.60153      0.52302        -0.042261     -0.126858     -0.277672
      9.43352     10.45407      0.52302        -0.042261      0.126858     -0.277672
      4.48327      2.71236      1.19049        -0.237405      0.046163     -0.074749
      4.48327     13.34324      1.19049        -0.237405     -0.046163     -0.074749
      1.07554      8.02780      5.37632         0.014280      0.000000     -0.048347
      8.21452      8.02780      9.84962         0.095888      0.000000      0.046436
      3.54002     14.34771      7.02182         0.148162     -0.020700      0.106035
      3.54002      1.70789      7.02182         0.148162      0.020700      0.106035
      6.75723      0.00000      4.71862         0.084643      0.000000      0.258851
     -0.15727      0.00000      1.93493        -0.059777      0.000000      0.041631
      5.59580      6.12647      3.59632         0.007425     -0.013535     -0.041425
      5.59580      9.92913      3.59632         0.007425      0.013535     -0.041425
      3.37768     11.61126      8.86202         0.009824      0.002549     -0.059499
      3.37768      4.44434      8.86202         0.009824     -0.002549     -0.059499
      8.83580     12.15540      7.95621        -0.071659      0.066795     -0.175331
      8.83580      3.90020      7.95621        -0.071659     -0.066795     -0.175331
      6.95702     13.35536      6.95415         0.112496      0.067955      0.038327
      6.95702      2.70024      6.95415         0.112496     -0.067955      0.038327
      8.54795     14.51055      8.40593        -0.090227     -0.059594     -0.095261
      8.54795      1.54505      8.40593        -0.090227      0.059594     -0.095261
      3.96373      9.45050      7.85848        -0.069565      0.140090     -0.030718
      3.96373      6.60510      7.85848        -0.069565     -0.140090     -0.030718
      2.12935     10.84583      6.97589         0.000103      0.059705     -0.042031
      2.12935      5.20977      6.97589         0.000103     -0.059705     -0.042031
      9.25852     13.80105      6.18617        -0.179583      0.046503      0.124532
      9.25852      2.25455      6.18617        -0.179583     -0.046503      0.124532
      4.52793     11.46284      6.70734        -0.137264      0.050184      0.081112
      4.52793      4.59276      6.70734        -0.137264     -0.050184      0.081112
      1.32922      8.02780      8.31947        -0.067371      0.000000      0.128804
      8.38005     10.88694      4.36166         0.011851     -0.031571      0.010954
      8.38005      5.16866      4.36166         0.011851      0.031571      0.010954
      1.44637     13.78132      9.10312        -0.031258     -0.109686     -0.002874
      1.44637      2.27428      9.10312        -0.031258      0.109686     -0.002874
      6.42616     11.32538      8.90230        -0.082046     -0.051424      0.066028
      6.42616      4.73022      8.90230        -0.082046      0.051424      0.066028
      1.58398     10.98558      3.91788        -0.074108     -0.035883     -0.117276
      1.58398      5.07002      3.91788        -0.074108      0.035883     -0.117276
      2.90894      8.02780      2.36036         0.002612      0.000000     -0.069564
      4.84795      3.91355      0.42415        -0.015846     -0.113524      0.087752
      4.84795     12.14205      0.42415        -0.015846      0.113524      0.087752
      0.09353      4.12053      0.76810         0.016847     -0.049054     -0.014329
      0.09353     11.93507      0.76810         0.016847      0.049054     -0.014329
      0.88168      6.16336     -0.33159         0.048929      0.048077      0.024253
      0.88168      9.89224     -0.33159         0.048929     -0.048077      0.024253
      8.08643      5.84942      0.00029        -0.045654     -0.000673      0.017877
      8.08643     10.20618      0.00029        -0.045654      0.000673      0.017877
      3.71807      1.74990      0.38042         0.082310      0.025534      0.193939
      3.71807     14.30570      0.38042         0.082310     -0.025534      0.193939
      5.69666      2.08675      1.80629         0.059122     -0.059396      0.052252
      5.69666     13.96885      1.80629         0.059122      0.059396      0.052252
      9.53100      6.15654      1.95737        -0.025315      0.118046      0.210640
      9.53100      9.89906      1.95737        -0.025315     -0.118046      0.210640
      3.59643      3.14651      2.39455         0.016872     -0.006605     -0.025381
      3.59643     12.90909      2.39455         0.016872      0.006605     -0.025381
      4.67259      8.02780     10.38361         0.118295      0.000000      0.077943
      6.30623      0.00000     10.67834        -0.026764      0.000000     -0.324921
     -0.46183      0.00000     10.79687         0.146628      0.000000      0.037769
      1.24376      2.51551      3.09395         0.167923      0.072664      0.045423
      1.24376     13.54009      3.09395         0.167923     -0.072664      0.045423
      5.51197     13.68642      9.89710        -0.001601      0.052920     -0.039198
      5.51197      2.36918      9.89710        -0.001601     -0.052920     -0.039198
      0.67353     10.60083     10.00814        -0.057120     -0.240614      0.243399
      0.67353      5.45477     10.00814        -0.057120      0.240614      0.243399
      7.96986      2.77142      2.80522         0.070077      0.210276      0.143906
      7.96986     13.28418      2.80522         0.070077     -0.210276      0.143906
      5.89980      0.00000      8.13622         0.166054      0.000000     -0.067962
      1.21402      8.02780      7.29313        -0.045451      0.000000     -0.077974
      0.42107      8.02780      8.72370         0.097430      0.000000     -0.007299
      7.44883     10.64661      4.07214        -0.005629     -0.009239     -0.014678
      7.44883      5.40899      4.07214        -0.005629      0.009239     -0.014678
      8.81458     10.01079      4.36968         0.022462      0.025975      0.062565
      8.81458      6.04481      4.36968         0.022462     -0.025975      0.062565
      2.19202     14.11921      8.52210         0.055480      0.057397     -0.049114
      2.19202      1.93639      8.52210         0.055480     -0.057397     -0.049114
      0.62432     14.28291      8.85275        -0.024601     -0.049304      0.034959
      0.62432      1.77269      8.85275        -0.024601      0.049304      0.034959
      7.33563     11.35970      8.50850         0.102732      0.019515      0.040382
      7.33563      4.69590      8.50850         0.102732     -0.019515      0.040382
      6.10240     10.41197      8.79754         0.012663      0.060001     -0.044670
      6.10240      5.64363      8.79754         0.012663     -0.060001     -0.044670
      1.43684     10.13936      4.39270         0.023406     -0.043073      0.012640
      1.43684      5.91624      4.39270         0.023406      0.043073      0.012640
      1.98519     11.59622      4.55362         0.110491      0.062265      0.121928
      1.98519      4.45938      4.55362         0.110491     -0.062265      0.121928
      2.16390      8.02780      2.99080         0.013864      0.000000     -0.038109
      3.74835      8.02780      2.85405         0.063781      0.000000      0.032725
      4.64308      8.02780     11.36163        -0.082741      0.000000     -0.145906
      5.63844      8.02780     10.14456        -0.085475      0.000000      0.000692
      5.12421      0.00000      8.72241        -0.159784      0.000000     -0.030836
     -0.72336      0.00000     11.73138         0.021524      0.000000     -0.008821
      6.43993      0.00000     11.62883        -0.010729      0.000000      0.438934
      0.51265      0.00000     10.77529        -0.055552      0.000000     -0.090128
      2.22079      2.69919      2.73623        -0.141859      0.118390     -0.003198
      2.22079     13.35641      2.73623        -0.141859     -0.118390     -0.003198
      0.90075      1.79410      2.51626        -0.071775     -0.080601     -0.090447
      0.90075     14.26150      2.51626        -0.071775      0.080601     -0.090447
      6.04136     13.00929     10.35155        -0.016082     -0.056732      0.136721
      6.04136      3.04631     10.35155        -0.016082      0.056732      0.136721
      5.74679     14.59773     10.29090         0.028281     -0.034351     -0.074134
      5.74679      1.45787     10.29090         0.028281      0.034351     -0.074134
     -0.02574      9.88543     10.02836         0.078776      0.118044     -0.106048
     -0.02574      6.17017     10.02836         0.078776     -0.118044     -0.106048
      1.26879     10.42550     10.76508        -0.130913      0.091131     -0.195820
      1.26879      5.63010     10.76508        -0.130913     -0.091131     -0.195820
      8.34213      1.87470      2.67384         0.105605     -0.215418     -0.100453
      8.34213     14.18090      2.67384         0.105605      0.215418     -0.100453
      7.16497      2.73625      2.19340        -0.114146     -0.038390     -0.088727
      7.16497     13.31935      2.19340        -0.114146      0.038390     -0.088727
      7.35262      0.00000      5.87017        -0.103868      0.000000     -0.338785
      5.48826      0.00000      7.24465         0.162184      0.000000     -0.043647
 -----------------------------------------------------------------------------------
    total drift:                               -0.014791      0.000000      0.002636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.8900797122 eV

  energy  without entropy=     -670.8557107609  energy(sigma->0) =     -670.87289524
 
 d Force = 0.1962003E-01[-0.287E-03, 0.395E-01]  d Energy = 0.1924379E-01 0.376E-03
 d Force =-0.2460137E+01[-0.231E+01,-0.261E+01]  d Ewald  =-0.2459943E+01-0.194E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1122616E-01  (-0.1234375E+01)
 number of electron     560.0000012 magnetization 
 augmentation part       34.6524032 magnetization 

  free energy =  -0.662711715442E+03  energy without entropy=  -0.662683207822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4438480E-01  (-0.4322305E-01)
 number of electron     560.0000012 magnetization 
 augmentation part       34.5211067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3259
  0.3259

  free energy =  -0.662756100241E+03  energy without entropy=  -0.662708262217E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.9775425E-02  (-0.1951469E-01)
 number of electron     560.0000012 magnetization 
 augmentation part       34.6962069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4905
  0.8157  0.1654

  free energy =  -0.662746324815E+03  energy without entropy=  -0.662733692062E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.7426039E-02  (-0.1740529E-02)
 number of electron     560.0000012 magnetization 
 augmentation part       34.6343492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4651
  0.8592  0.1652  0.3708

  free energy =  -0.662738898776E+03  energy without entropy=  -0.662705494603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1800044E-02  (-0.3337146E-02)
 number of electron     560.0000012 magnetization 
 augmentation part       34.6488687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  1.6148  1.0123  0.1579  0.2493

  free energy =  -0.662737098732E+03  energy without entropy=  -0.662708409483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.9054043E-03  (-0.7473788E-03)
 number of electron     560.0000012 magnetization 
 augmentation part       34.6488687 magnetization 

  free energy =  -0.662736193327E+03  energy without entropy=  -0.662699736346E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1251       2 -39.0468       3 -38.2503       4 -38.2503       5 -39.3508
       6 -37.6372       7 -36.8965       8 -36.8965       9 -41.5578      10 -41.5578
      11 -44.8192      12 -44.8192      13 -44.4951      14 -45.0946      15 -44.4723
      16 -44.4723      17 -99.8754      18 -99.8754      19-100.0816      20-100.0816
      21 -95.7470      22 -95.7470      23 -95.8513      24 -95.8513      25 -97.1117
      26 -98.2106      27 -97.9594      28 -97.9594      29 -99.2432      30 -96.0646
      31 -95.8333      32 -95.8333      33 -79.5942      34 -79.5942      35 -79.6484
      36 -79.6484      37 -79.6232      38 -79.6232      39 -79.6880      40 -79.6880
      41 -79.9702      42 -79.9702      43 -79.6511      44 -79.6511      45 -78.9974
      46 -78.9974      47 -79.5364      48 -79.5364      49 -79.9809      50 -77.9862
      51 -77.9862      52 -80.1547      53 -80.1547      54 -80.2840      55 -80.2840
      56 -78.4771      57 -78.4771      58 -77.7897      59 -75.2484      60 -75.2484
      61 -75.5635      62 -75.5635      63 -75.3243      64 -75.3243      65 -75.3054
      66 -75.3054      67 -75.4389      68 -75.4389      69 -75.6243      70 -75.6243
      71 -75.5753      72 -75.5753      73 -75.7456      74 -75.7456      75 -81.5823
      76 -79.2764      77 -81.5741      78 -77.2626      79 -77.2626      80 -80.2619
      81 -80.2619      82 -81.1567      83 -81.1567      84 -77.4257      85 -77.4257
      86 -80.5848      87 -42.3716      88 -43.3824      89 -41.0535      90 -41.0535
      91 -41.9202      92 -41.9202      93 -43.1839      94 -43.1839      95 -43.5825
      96 -43.5825      97 -43.4930      98 -43.4930      99 -44.1772     100 -44.1772
     101 -42.0734     102 -42.0734     103 -42.4197     104 -42.4197     105 -41.6757
     106 -41.8325     107 -45.2500     108 -44.7090     109 -44.3955     110 -45.5125
     111 -43.9949     112 -45.3236     113 -39.5272     114 -39.5272     115 -41.0408
     116 -41.0408     117 -44.2616     118 -44.2616     119 -43.0615     120 -43.0615
     121 -44.1229     122 -44.1229     123 -44.9889     124 -44.9889     125 -41.1697
     126 -41.1697     127 -40.2479     128 -40.2479     129 -42.8474     130 -43.9745
 
 
 
 E-fermi :  -1.6432     XC(G=0):  -4.2081     alpha+bet : -3.1975

 Fermi energy:        -1.6431979573

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0489      2.00000
      2     -31.7866      2.00000
      3     -30.9833      2.00000
      4     -30.9833      2.00000
      5     -30.3574      2.00000
      6     -29.8439      2.00000
      7     -29.6380      2.00000
      8     -29.6363      2.00000
      9     -28.5546      2.00000
     10     -28.5475      2.00000
     11     -28.1762      2.00000
     12     -28.1699      2.00000
     13     -26.2491      2.00000
     14     -26.0735      2.00000
     15     -25.6773      2.00000
     16     -25.6725      2.00000
     17     -25.3367      2.00000
     18     -25.0221      2.00000
     19     -25.0162      2.00000
     20     -24.8300      2.00000
     21     -24.8021      2.00000
     22     -24.7926      2.00000
     23     -24.7799      2.00000
     24     -24.5594      2.00000
     25     -24.5295      2.00000
     26     -24.4546      2.00000
     27     -24.3695      2.00000
     28     -24.3441      2.00000
     29     -24.1773      2.00000
     30     -24.1761      2.00000
     31     -24.1696      2.00000
     32     -24.1685      2.00000
     33     -24.1603      2.00000
     34     -24.1598      2.00000
     35     -24.0295      2.00000
     36     -24.0287      2.00000
     37     -23.9502      2.00000
     38     -23.9493      2.00000
     39     -23.9208      2.00000
     40     -23.8754      2.00000
     41     -23.2753      2.00000
     42     -23.1917      2.00000
     43     -23.1900      2.00000
     44     -22.6286      2.00000
     45     -22.6282      2.00000
     46     -22.5048      2.00000
     47     -22.0902      2.00000
     48     -22.0865      2.00000
     49     -21.7659      2.00000
     50     -21.7633      2.00000
     51     -20.1674      2.00000
     52     -20.1633      2.00000
     53     -20.1451      2.00000
     54     -20.1413      2.00000
     55     -20.0517      2.00000
     56     -20.0506      2.00000
     57     -20.0105      2.00000
     58     -20.0077      2.00000
     59     -19.8369      2.00000
     60     -19.8358      2.00000
     61     -19.6630      2.00000
     62     -19.6553      2.00000
     63     -19.3258      2.00000
     64     -17.6584      2.00000
     65     -17.6444      2.00000
     66     -17.5169      2.00000
     67     -16.6769      2.00000
     68     -15.8596      2.00000
     69     -15.7266      2.00000
     70     -15.6352      2.00000
     71     -15.5890      2.00000
     72     -15.4856      2.00000
     73     -15.3600      2.00000
     74     -15.3124      2.00000
     75     -15.0653      2.00000
     76     -15.0534      2.00000
     77     -14.5884      2.00000
     78     -14.5655      2.00000
     79     -14.4934      2.00000
     80     -14.4841      2.00000
     81     -14.4489      2.00000
     82     -14.4437      2.00000
     83     -14.2980      2.00000
     84     -14.2505      2.00000
     85     -14.1574      2.00000
     86     -14.0917      2.00000
     87     -13.9734      2.00000
     88     -13.9237      2.00000
     89     -13.8623      2.00000
     90     -13.8412      2.00000
     91     -13.8372      2.00000
     92     -13.4993      2.00000
     93     -13.4655      2.00000
     94     -13.4011      2.00000
     95     -13.3932      2.00000
     96     -13.3439      2.00000
     97     -13.2902      2.00000
     98     -13.2425      2.00000
     99     -13.2342      2.00000
    100     -13.1758      2.00000
    101     -13.1523      2.00000
    102     -13.0946      2.00000
    103     -13.0866      2.00000
    104     -13.0838      2.00000
    105     -12.9743      2.00000
    106     -12.9357      2.00000
    107     -12.6792      2.00000
    108     -12.6459      2.00000
    109     -12.5467      2.00000
    110     -12.3426      2.00000
    111     -12.1363      2.00000
    112     -11.9572      2.00000
    113     -11.8535      2.00000
    114     -11.7076      2.00000
    115     -11.6903      2.00000
    116     -11.5853      2.00000
    117     -11.5259      2.00000
    118     -11.4879      2.00000
    119     -11.3059      2.00000
    120     -11.2826      2.00000
    121     -11.1809      2.00000
    122     -11.1705      2.00000
    123     -11.1207      2.00000
    124     -10.9844      2.00000
    125     -10.8481      2.00000
    126     -10.7958      2.00000
    127     -10.7638      2.00000
    128     -10.6663      2.00000
    129     -10.6412      2.00000
    130     -10.5853      2.00000
    131     -10.5457      2.00000
    132     -10.5037      2.00000
    133     -10.2124      2.00000
    134     -10.2118      2.00000
    135     -10.2054      2.00000
    136     -10.1681      2.00000
    137     -10.0599      2.00000
    138      -9.9560      2.00000
    139      -9.8292      2.00000
    140      -9.6515      2.00000
    141      -9.6452      2.00000
    142      -9.6261      2.00000
    143      -9.6253      2.00000
    144      -9.5631      2.00000
    145      -9.5625      2.00000
    146      -9.5445      2.00000
    147      -9.3878      2.00000
    148      -9.2549      2.00000
    149      -9.1444      2.00000
    150      -9.0857      2.00000
    151      -9.0855      2.00000
    152      -8.7642      2.00000
    153      -8.6887      2.00000
    154      -8.6527      2.00000
    155      -8.6179      2.00000
    156      -8.5040      2.00000
    157      -8.4095      2.00000
    158      -8.3628      2.00000
    159      -8.3142      2.00000
    160      -8.2973      2.00000
    161      -8.2262      2.00000
    162      -8.1963      2.00000
    163      -8.0798      2.00000
    164      -8.0723      2.00000
    165      -7.9957      2.00000
    166      -7.9866      2.00000
    167      -7.9595      2.00000
    168      -7.9525      2.00000
    169      -7.8969      2.00000
    170      -7.8822      2.00000
    171      -7.8820      2.00000
    172      -7.8479      2.00000
    173      -7.8075      2.00000
    174      -7.7442      2.00000
    175      -7.6982      2.00000
    176      -7.6735      2.00000
    177      -7.6323      2.00000
    178      -7.5365      2.00000
    179      -7.5330      2.00000
    180      -7.4756      2.00000
    181      -7.3890      2.00000
    182      -7.3631      2.00000
    183      -7.3211      2.00000
    184      -7.2814      2.00000
    185      -7.2535      2.00000
    186      -7.2351      2.00000
    187      -7.2091      2.00000
    188      -7.1235      2.00000
    189      -7.1108      2.00000
    190      -7.0649      2.00000
    191      -7.0325      2.00000
    192      -7.0060      2.00000
    193      -6.9497      2.00000
    194      -6.9292      2.00000
    195      -6.9034      2.00000
    196      -6.8279      2.00000
    197      -6.8180      2.00000
    198      -6.8126      2.00000
    199      -6.6836      2.00000
    200      -6.6696      2.00000
    201      -6.6587      2.00000
    202      -6.5856      2.00000
    203      -6.4906      2.00000
    204      -6.4515      2.00000
    205      -6.4219      2.00000
    206      -6.3527      2.00000
    207      -6.3223      2.00000
    208      -6.3212      2.00000
    209      -6.2649      2.00000
    210      -6.2441      2.00000
    211      -6.1946      2.00000
    212      -6.1860      2.00000
    213      -6.1554      2.00000
    214      -6.1513      2.00000
    215      -6.0922      2.00000
    216      -6.0640      2.00000
    217      -5.9681      2.00000
    218      -5.9229      2.00000
    219      -5.8977      2.00000
    220      -5.8000      2.00000
    221      -5.7718      2.00000
    222      -5.7514      2.00000
    223      -5.6981      2.00000
    224      -5.6704      2.00000
    225      -5.6406      2.00000
    226      -5.6101      2.00000
    227      -5.5188      2.00000
    228      -5.4924      2.00000
    229      -5.2095      2.00000
    230      -5.1850      2.00000
    231      -5.0068      2.00000
    232      -4.9797      2.00000
    233      -4.9720      2.00000
    234      -4.9520      2.00000
    235      -4.7684      2.00000
    236      -4.7507      2.00000
    237      -4.6336      2.00000
    238      -4.5924      2.00000
    239      -4.5413      2.00000
    240      -4.5339      2.00000
    241      -4.5082      2.00000
    242      -4.1989      2.00000
    243      -4.1655      2.00000
    244      -4.1531      2.00000
    245      -4.1123      2.00000
    246      -4.0671      2.00000
    247      -3.9917      2.00000
    248      -3.9238      2.00000
    249      -3.9103      2.00000
    250      -3.8828      2.00000
    251      -3.8657      2.00000
    252      -3.8592      2.00000
    253      -3.8394      2.00000
    254      -3.7620      2.00000
    255      -3.7535      2.00000
    256      -3.7139      2.00000
    257      -3.6740      2.00000
    258      -3.6611      2.00000
    259      -3.6572      2.00000
    260      -3.6420      2.00000
    261      -3.5852      2.00000
    262      -3.5778      2.00000
    263      -3.5657      2.00000
    264      -3.5311      2.00000
    265      -3.5110      2.00000
    266      -3.4906      2.00000
    267      -3.3829      2.00000
    268      -3.2906      2.00000
    269      -2.1685      2.00000
    270      -2.1299      2.00000
    271      -2.1023      2.00000
    272      -2.0752      2.00000
    273      -1.9633      2.00000
    274      -1.9470      2.00000
    275      -1.8259      2.00000
    276      -1.8037      1.99999
    277      -1.7888      1.99996
    278      -1.7209      1.97206
    279      -1.7177      1.96481
    280      -1.6769      1.66023
    281      -1.6334      0.78228
    282      -1.0170      0.00000
    283      -0.2397      0.00000
    284       0.1419      0.00000
    285       0.2170      0.00000
    286       0.5325      0.00000
    287       0.6627      0.00000
    288       0.6648      0.00000
    289       0.7191      0.00000
    290       1.0086      0.00000
    291       1.1742      0.00000
    292       1.3770      0.00000
    293       1.5564      0.00000
    294       1.5696      0.00000
    295       1.6576      0.00000
    296       1.8674      0.00000
    297       1.9500      0.00000
    298       2.0192      0.00000
    299       2.0549      0.00000
    300       2.1460      0.00000
    301       2.2359      0.00000
    302       2.2624      0.00000
    303       2.2806      0.00000
    304       2.3533      0.00000
    305       2.4344      0.00000
    306       2.4935      0.00000
    307       2.5492      0.00000
    308       2.6010      0.00000
    309       2.6105      0.00000
    310       2.6930      0.00000
    311       2.7118      0.00000
    312       2.7359      0.00000
    313       2.7993      0.00000
    314       2.8386      0.00000
    315       2.9133      0.00000
    316       2.9662      0.00000
    317       2.9771      0.00000
    318       3.0443      0.00000
    319       3.0566      0.00000
    320       3.0950      0.00000
    321       3.1369      0.00000
    322       3.1817      0.00000
    323       3.1924      0.00000
    324       3.2282      0.00000
    325       3.2573      0.00000
    326       3.3069      0.00000
    327       3.3735      0.00000
    328       3.4362      0.00000
    329       3.4565      0.00000
    330       3.4933      0.00000
    331       3.5460      0.00000
    332       3.5752      0.00000
    333       3.5759      0.00000
    334       3.6005      0.00000
    335       3.6226      0.00000
    336       3.6831      0.00000
    337       3.6978      0.00000
    338       3.7576      0.00000
    339       3.7718      0.00000
    340       3.8144      0.00000
    341       3.8533      0.00000
    342       3.8953      0.00000
    343       3.9088      0.00000
    344       3.9378      0.00000
    345       3.9953      0.00000
    346       4.0468      0.00000
    347       4.0509      0.00000
    348       4.0955      0.00000
    349       4.1321      0.00000
    350       4.1650      0.00000
    351       4.2138      0.00000
    352       4.2341      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0489      2.00000
      2     -31.7866      2.00000
      3     -30.9833      2.00000
      4     -30.9833      2.00000
      5     -30.3574      2.00000
      6     -29.8439      2.00000
      7     -29.6380      2.00000
      8     -29.6363      2.00000
      9     -28.5545      2.00000
     10     -28.5474      2.00000
     11     -28.1764      2.00000
     12     -28.1701      2.00000
     13     -26.2491      2.00000
     14     -26.0735      2.00000
     15     -25.6773      2.00000
     16     -25.6725      2.00000
     17     -25.3367      2.00000
     18     -25.0223      2.00000
     19     -25.0165      2.00000
     20     -24.8266      2.00000
     21     -24.7969      2.00000
     22     -24.7927      2.00000
     23     -24.7901      2.00000
     24     -24.5578      2.00000
     25     -24.5279      2.00000
     26     -24.4540      2.00000
     27     -24.3686      2.00000
     28     -24.3437      2.00000
     29     -24.1786      2.00000
     30     -24.1775      2.00000
     31     -24.1698      2.00000
     32     -24.1687      2.00000
     33     -24.1599      2.00000
     34     -24.1594      2.00000
     35     -24.0281      2.00000
     36     -24.0274      2.00000
     37     -23.9519      2.00000
     38     -23.9510      2.00000
     39     -23.9203      2.00000
     40     -23.8751      2.00000
     41     -23.2753      2.00000
     42     -23.1918      2.00000
     43     -23.1901      2.00000
     44     -22.6286      2.00000
     45     -22.6281      2.00000
     46     -22.5047      2.00000
     47     -22.1006      2.00000
     48     -22.0967      2.00000
     49     -21.7531      2.00000
     50     -21.7507      2.00000
     51     -20.1671      2.00000
     52     -20.1629      2.00000
     53     -20.1449      2.00000
     54     -20.1411      2.00000
     55     -20.0510      2.00000
     56     -20.0499      2.00000
     57     -20.0109      2.00000
     58     -20.0081      2.00000
     59     -19.8414      2.00000
     60     -19.8401      2.00000
     61     -19.6630      2.00000
     62     -19.6553      2.00000
     63     -19.3258      2.00000
     64     -17.6590      2.00000
     65     -17.6443      2.00000
     66     -17.5174      2.00000
     67     -16.6767      2.00000
     68     -15.8594      2.00000
     69     -15.7274      2.00000
     70     -15.6351      2.00000
     71     -15.5889      2.00000
     72     -15.4858      2.00000
     73     -15.3605      2.00000
     74     -15.3124      2.00000
     75     -15.0653      2.00000
     76     -15.0520      2.00000
     77     -14.5818      2.00000
     78     -14.5624      2.00000
     79     -14.4924      2.00000
     80     -14.4827      2.00000
     81     -14.4493      2.00000
     82     -14.4444      2.00000
     83     -14.2978      2.00000
     84     -14.2509      2.00000
     85     -14.1479      2.00000
     86     -14.0935      2.00000
     87     -13.9830      2.00000
     88     -13.9235      2.00000
     89     -13.8622      2.00000
     90     -13.8435      2.00000
     91     -13.8411      2.00000
     92     -13.5015      2.00000
     93     -13.4646      2.00000
     94     -13.4007      2.00000
     95     -13.3939      2.00000
     96     -13.3443      2.00000
     97     -13.2895      2.00000
     98     -13.2419      2.00000
     99     -13.2342      2.00000
    100     -13.1764      2.00000
    101     -13.1522      2.00000
    102     -13.0931      2.00000
    103     -13.0865      2.00000
    104     -13.0840      2.00000
    105     -12.9525      2.00000
    106     -12.9142      2.00000
    107     -12.7064      2.00000
    108     -12.6737      2.00000
    109     -12.5315      2.00000
    110     -12.3454      2.00000
    111     -12.1276      2.00000
    112     -11.9882      2.00000
    113     -11.8547      2.00000
    114     -11.7336      2.00000
    115     -11.7296      2.00000
    116     -11.5860      2.00000
    117     -11.4989      2.00000
    118     -11.4648      2.00000
    119     -11.2909      2.00000
    120     -11.2626      2.00000
    121     -11.1828      2.00000
    122     -11.1630      2.00000
    123     -11.1178      2.00000
    124     -10.9882      2.00000
    125     -10.8561      2.00000
    126     -10.8177      2.00000
    127     -10.7756      2.00000
    128     -10.6564      2.00000
    129     -10.6265      2.00000
    130     -10.5082      2.00000
    131     -10.4011      2.00000
    132     -10.3869      2.00000
    133     -10.2196      2.00000
    134     -10.2066      2.00000
    135     -10.2000      2.00000
    136     -10.1676      2.00000
    137     -10.0537      2.00000
    138     -10.0493      2.00000
    139      -9.9553      2.00000
    140      -9.9339      2.00000
    141      -9.8291      2.00000
    142      -9.6805      2.00000
    143      -9.6511      2.00000
    144      -9.6237      2.00000
    145      -9.6126      2.00000
    146      -9.5060      2.00000
    147      -9.3795      2.00000
    148      -9.0148      2.00000
    149      -8.9995      2.00000
    150      -8.9313      2.00000
    151      -8.8990      2.00000
    152      -8.8223      2.00000
    153      -8.7857      2.00000
    154      -8.6012      2.00000
    155      -8.5051      2.00000
    156      -8.4856      2.00000
    157      -8.4054      2.00000
    158      -8.3980      2.00000
    159      -8.3300      2.00000
    160      -8.2939      2.00000
    161      -8.2519      2.00000
    162      -8.2359      2.00000
    163      -8.1455      2.00000
    164      -8.1246      2.00000
    165      -8.0928      2.00000
    166      -8.0690      2.00000
    167      -7.9783      2.00000
    168      -7.9498      2.00000
    169      -7.9023      2.00000
    170      -7.8750      2.00000
    171      -7.8732      2.00000
    172      -7.7728      2.00000
    173      -7.7652      2.00000
    174      -7.6989      2.00000
    175      -7.6796      2.00000
    176      -7.6601      2.00000
    177      -7.6433      2.00000
    178      -7.5234      2.00000
    179      -7.4589      2.00000
    180      -7.4505      2.00000
    181      -7.4349      2.00000
    182      -7.4056      2.00000
    183      -7.3245      2.00000
    184      -7.2669      2.00000
    185      -7.2478      2.00000
    186      -7.2444      2.00000
    187      -7.2214      2.00000
    188      -7.1305      2.00000
    189      -7.1278      2.00000
    190      -7.0578      2.00000
    191      -7.0309      2.00000
    192      -7.0039      2.00000
    193      -6.9754      2.00000
    194      -6.9685      2.00000
    195      -6.9044      2.00000
    196      -6.8173      2.00000
    197      -6.8167      2.00000
    198      -6.8029      2.00000
    199      -6.6821      2.00000
    200      -6.6714      2.00000
    201      -6.6648      2.00000
    202      -6.5725      2.00000
    203      -6.4890      2.00000
    204      -6.4405      2.00000
    205      -6.4028      2.00000
    206      -6.3971      2.00000
    207      -6.3224      2.00000
    208      -6.2968      2.00000
    209      -6.2962      2.00000
    210      -6.2460      2.00000
    211      -6.1873      2.00000
    212      -6.1617      2.00000
    213      -6.1558      2.00000
    214      -6.1387      2.00000
    215      -6.0884      2.00000
    216      -6.0631      2.00000
    217      -5.9573      2.00000
    218      -5.8984      2.00000
    219      -5.8817      2.00000
    220      -5.8561      2.00000
    221      -5.7994      2.00000
    222      -5.7526      2.00000
    223      -5.6972      2.00000
    224      -5.6661      2.00000
    225      -5.6384      2.00000
    226      -5.6170      2.00000
    227      -5.4820      2.00000
    228      -5.4660      2.00000
    229      -5.2148      2.00000
    230      -5.1849      2.00000
    231      -5.0044      2.00000
    232      -4.9654      2.00000
    233      -4.9623      2.00000
    234      -4.9448      2.00000
    235      -4.7874      2.00000
    236      -4.7503      2.00000
    237      -4.6516      2.00000
    238      -4.6360      2.00000
    239      -4.6236      2.00000
    240      -4.5323      2.00000
    241      -4.4833      2.00000
    242      -4.1964      2.00000
    243      -4.1776      2.00000
    244      -4.1165      2.00000
    245      -4.0687      2.00000
    246      -4.0591      2.00000
    247      -3.9977      2.00000
    248      -3.9459      2.00000
    249      -3.9371      2.00000
    250      -3.8803      2.00000
    251      -3.8686      2.00000
    252      -3.8612      2.00000
    253      -3.8200      2.00000
    254      -3.7604      2.00000
    255      -3.7567      2.00000
    256      -3.7388      2.00000
    257      -3.6828      2.00000
    258      -3.6704      2.00000
    259      -3.6590      2.00000
    260      -3.6404      2.00000
    261      -3.6127      2.00000
    262      -3.5981      2.00000
    263      -3.5612      2.00000
    264      -3.5251      2.00000
    265      -3.5014      2.00000
    266      -3.4922      2.00000
    267      -3.3887      2.00000
    268      -3.2921      2.00000
    269      -2.1655      2.00000
    270      -2.1228      2.00000
    271      -2.0886      2.00000
    272      -2.0820      2.00000
    273      -1.9490      2.00000
    274      -1.9327      2.00000
    275      -1.8267      2.00000
    276      -1.8042      1.99999
    277      -1.8008      1.99999
    278      -1.7271      1.98230
    279      -1.7168      1.96267
    280      -1.6780      1.67572
    281      -1.4043      0.00000
    282      -0.9043      0.00000
    283      -0.3769      0.00000
    284      -0.0983      0.00000
    285      -0.0643      0.00000
    286       0.4142      0.00000
    287       0.6257      0.00000
    288       0.7532      0.00000
    289       1.0766      0.00000
    290       1.1124      0.00000
    291       1.2844      0.00000
    292       1.5055      0.00000
    293       1.5256      0.00000
    294       1.5880      0.00000
    295       1.6907      0.00000
    296       1.7372      0.00000
    297       1.9224      0.00000
    298       1.9760      0.00000
    299       2.1223      0.00000
    300       2.1292      0.00000
    301       2.2384      0.00000
    302       2.2885      0.00000
    303       2.3434      0.00000
    304       2.4307      0.00000
    305       2.4865      0.00000
    306       2.4934      0.00000
    307       2.5717      0.00000
    308       2.6301      0.00000
    309       2.6789      0.00000
    310       2.7507      0.00000
    311       2.7826      0.00000
    312       2.8214      0.00000
    313       2.8215      0.00000
    314       2.9200      0.00000
    315       2.9266      0.00000
    316       2.9752      0.00000
    317       2.9903      0.00000
    318       3.0482      0.00000
    319       3.0510      0.00000
    320       3.0741      0.00000
    321       3.1518      0.00000
    322       3.1539      0.00000
    323       3.2114      0.00000
    324       3.2638      0.00000
    325       3.2716      0.00000
    326       3.3254      0.00000
    327       3.3662      0.00000
    328       3.3852      0.00000
    329       3.3893      0.00000
    330       3.4717      0.00000
    331       3.5065      0.00000
    332       3.5406      0.00000
    333       3.5571      0.00000
    334       3.5756      0.00000
    335       3.6014      0.00000
    336       3.6079      0.00000
    337       3.6437      0.00000
    338       3.6782      0.00000
    339       3.7242      0.00000
    340       3.8145      0.00000
    341       3.8265      0.00000
    342       3.8348      0.00000
    343       3.8621      0.00000
    344       3.8837      0.00000
    345       3.8926      0.00000
    346       3.9458      0.00000
    347       3.9734      0.00000
    348       4.0275      0.00000
    349       4.0359      0.00000
    350       4.0789      0.00000
    351       4.1008      0.00000
    352       4.1800      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.658  -0.247   0.000  -0.003   0.004   0.000  -0.003   0.003
 -0.247  -1.897   0.000  -0.003   0.006   0.000  -0.003   0.006
  0.000   0.000 -17.208  -0.000  -0.000 -16.945  -0.000  -0.000
 -0.003  -0.003  -0.000 -17.221  -0.004  -0.000 -16.958  -0.004
  0.004   0.006  -0.000  -0.004 -17.222  -0.000  -0.004 -16.959
  0.000   0.000 -16.945  -0.000  -0.000 -16.679  -0.000  -0.000
 -0.003  -0.003  -0.000 -16.958  -0.004  -0.000 -16.692  -0.004
  0.003   0.006  -0.000  -0.004 -16.959  -0.000  -0.004 -16.693
 -0.000  -0.000   0.005   0.000   0.000   0.005   0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.005  -0.002
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.051   0.085   0.000   0.052  -0.087   0.000   0.000   0.002   0.002   0.004
 -0.006   0.213   0.000   0.096  -0.251   0.000  -0.067   0.198   0.000   0.000  -0.009  -0.011  -0.012
  0.000   0.000   3.886   0.000   0.000  -1.788   0.000   0.000  -0.080   0.064   0.000   0.000   0.000
 -0.051   0.096   0.000   2.836  -0.349   0.000  -0.898   0.301   0.000   0.000   0.016  -0.025  -0.045
  0.085  -0.251   0.000  -0.349   2.834   0.000   0.301  -0.902   0.000   0.000   0.039  -0.021  -0.012
  0.000   0.000  -1.788   0.000   0.000   1.704   0.000   0.000   0.064  -0.051   0.000   0.000   0.000
  0.052  -0.067   0.000  -0.898   0.301   0.000   0.969  -0.255   0.000   0.000  -0.008   0.016   0.039
 -0.087   0.198   0.000   0.301  -0.902   0.000  -0.255   0.979   0.000   0.000  -0.029   0.021   0.003
  0.000   0.000  -0.080   0.000   0.000   0.064   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.064   0.000   0.000  -0.051   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.016   0.039   0.000  -0.008  -0.029   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.011   0.000  -0.025  -0.021   0.000   0.016   0.021   0.000   0.000  -0.001   0.003   0.002
  0.004  -0.012   0.000  -0.045  -0.012   0.000   0.039   0.003   0.000   0.000  -0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196524
  Edisp (eV):   -8.18890

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88839.96019 87902.30434-99410.32490    -0.00000    -0.00000   356.30507
  Hartree 98004.76773 97739.40710-86032.02249     0.00000    -0.00000   228.55639
  E(xc)   -2500.88633 -2504.71258 -2506.19143     0.00000     0.00000     0.73362
  Local  ************************177715.39624     0.00000     0.00000  -541.63681
  n-local  -661.73753  -681.08482  -683.71205    -0.00000    -0.00000    -3.34349
  augment   150.26641   159.48697   161.50941    -0.00000    -0.00000    -1.81616
  Kinetic 10095.71663 10292.22920 10285.77714     0.00000     0.00000   -38.86205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.32156    -8.32710    -6.72684     0.00000    -0.00000     0.13623
  -------------------------------------------------------------------------------------
  Total     -12.33593     1.34608    -7.64699     0.00000     0.00000     0.07279
  in kB      -5.36419     0.58534    -3.32524     0.00000     0.00000     0.03165
  external pressure =       -2.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.216E+03 -.269E-11 0.769E+03   -.214E+03 -.320E-11 -.770E+03   -.223E+01 0.000E+00 0.123E+01   0.156E+00 0.193E-12 -.389E+00
   -.136E+03 -.176E-11 -.342E+02   0.137E+03 0.152E-12 0.320E+02   -.141E+01 0.000E+00 0.247E+01   0.168E-01 0.829E-12 -.346E+00
   0.178E+02 -.299E+02 0.120E+03   -.184E+02 0.292E+02 -.124E+03   0.592E+00 0.683E+00 0.416E+01   0.233E-01 -.301E-01 -.244E+00
   0.178E+02 0.299E+02 0.120E+03   -.184E+02 -.292E+02 -.124E+03   0.592E+00 -.683E+00 0.416E+01   0.233E-01 0.301E-01 -.244E+00
   -.116E+03 0.251E-11 0.813E+02   0.115E+03 -.589E-12 -.837E+02   0.835E+00 0.000E+00 0.253E+01   -.156E-01 0.676E-12 -.191E+00
   0.146E+03 -.106E-12 0.121E+04   -.142E+03 -.171E-11 -.121E+04   -.341E+01 0.000E+00 -.303E+01   -.155E-01 -.244E-12 -.496E-01
   -.141E+03 -.109E+03 0.983E+03   0.141E+03 0.108E+03 -.983E+03   0.369E+00 0.109E+01 0.549E+00   -.187E+00 0.698E-01 -.253E+00
   -.141E+03 0.109E+03 0.983E+03   0.141E+03 -.108E+03 -.983E+03   0.369E+00 -.109E+01 0.549E+00   -.187E+00 -.698E-01 -.253E+00
   0.129E+02 -.193E+02 0.943E+02   -.130E+02 0.191E+02 -.961E+02   0.517E-01 0.215E+00 0.181E+01   -.334E-02 -.236E-01 -.936E-01
   0.129E+02 0.193E+02 0.943E+02   -.130E+02 -.191E+02 -.961E+02   0.517E-01 -.215E+00 0.181E+01   -.334E-02 0.236E-01 -.936E-01
   0.118E+02 0.120E+02 -.188E+03   -.123E+02 -.116E+02 0.188E+03   0.628E+00 -.499E+00 -.422E-02   -.980E-02 0.340E-01 -.475E-01
   0.118E+02 -.120E+02 -.188E+03   -.123E+02 0.116E+02 0.188E+03   0.628E+00 0.499E+00 -.422E-02   -.980E-02 -.340E-01 -.475E-01
   -.883E+01 0.430E-12 -.225E+03   0.852E+01 -.142E-14 0.224E+03   0.126E+00 0.000E+00 0.196E+00   0.742E-02 0.106E-12 -.202E-01
   0.103E+02 -.258E-12 -.253E+03   -.985E+01 -.286E-13 0.249E+03   -.430E+00 0.000E+00 0.337E+01   0.618E-02 -.392E-13 -.727E-01
   0.180E+02 -.154E+02 -.152E+03   -.174E+02 0.153E+02 0.152E+03   -.813E+00 -.229E-01 0.324E+00   0.440E-02 0.136E-01 -.402E-01
   0.180E+02 0.154E+02 -.152E+03   -.174E+02 -.153E+02 0.152E+03   -.813E+00 0.229E-01 0.324E+00   0.440E-02 -.136E-01 -.402E-01
   -.181E+02 0.419E+02 -.303E+03   0.208E+02 -.405E+02 0.297E+03   -.256E+01 -.138E+01 0.626E+01   0.157E-01 0.336E-01 -.121E+00
   -.181E+02 -.419E+02 -.303E+03   0.208E+02 0.405E+02 0.297E+03   -.256E+01 0.138E+01 0.626E+01   0.157E-01 -.336E-01 -.121E+00
   -.132E+00 0.335E+02 -.374E+03   0.122E-01 -.307E+02 0.374E+03   0.119E+00 -.287E+01 0.656E+00   0.219E-01 0.798E-01 -.213E+00
   -.132E+00 -.335E+02 -.374E+03   0.122E-01 0.307E+02 0.374E+03   0.119E+00 0.287E+01 0.656E+00   0.219E-01 -.798E-01 -.213E+00
   0.454E+02 0.291E+02 0.734E+03   -.461E+02 -.274E+02 -.737E+03   0.774E+00 -.179E+01 0.394E+01   -.475E-01 0.888E-01 -.289E+00
   0.454E+02 -.291E+02 0.734E+03   -.461E+02 0.274E+02 -.737E+03   0.774E+00 0.179E+01 0.394E+01   -.475E-01 -.888E-01 -.289E+00
   -.407E+02 0.596E+02 0.643E+03   0.417E+02 -.589E+02 -.647E+03   -.124E+01 -.753E+00 0.465E+01   0.166E-01 0.720E-01 -.143E+00
   -.407E+02 -.596E+02 0.643E+03   0.417E+02 0.589E+02 -.647E+03   -.124E+01 0.753E+00 0.465E+01   0.166E-01 -.720E-01 -.143E+00
   0.139E+03 0.681E-12 -.603E+02   -.139E+03 0.129E-12 0.600E+02   0.559E+00 0.000E+00 0.584E+00   -.188E-01 0.318E-12 -.298E+00
   0.654E+02 -.939E-11 -.795E+03   -.659E+02 -.126E-12 0.795E+03   0.687E+00 0.000E+00 -.163E+00   -.412E-01 0.554E-12 -.115E+00
   0.547E+02 -.992E+02 -.269E+03   -.552E+02 0.100E+03 0.268E+03   0.682E+00 -.798E+00 0.143E+01   -.122E-01 0.224E-01 -.148E+00
   0.547E+02 0.992E+02 -.269E+03   -.552E+02 -.100E+03 0.268E+03   0.682E+00 0.798E+00 0.143E+01   -.122E-01 -.224E-01 -.148E+00
   0.748E+02 0.234E-11 0.193E+03   -.769E+02 -.374E-12 -.198E+03   0.208E+01 0.000E+00 0.540E+01   0.116E-01 0.110E-11 -.154E+00
   0.715E+02 -.107E-11 0.692E+03   -.722E+02 -.159E-11 -.693E+03   0.737E+00 0.000E+00 0.115E+01   -.447E-02 0.832E-12 -.133E+00
   -.343E+02 -.692E+02 0.271E+03   0.339E+02 0.692E+02 -.271E+03   0.450E+00 -.229E-01 0.679E+00   0.283E-01 0.132E-01 -.253E+00
   -.343E+02 0.692E+02 0.271E+03   0.339E+02 -.692E+02 -.271E+03   0.450E+00 0.229E-01 0.679E+00   0.283E-01 -.132E-01 -.253E+00
   0.163E+02 -.949E+02 -.874E+03   -.167E+02 0.115E+03 0.913E+03   0.470E+00 -.204E+02 -.392E+02   0.171E-01 0.138E+00 -.161E+00
   0.163E+02 0.949E+02 -.874E+03   -.167E+02 -.115E+03 0.913E+03   0.470E+00 0.204E+02 -.392E+02   0.171E-01 -.138E+00 -.161E+00
   -.673E+02 0.297E+03 -.520E+03   0.724E+02 -.331E+03 0.534E+03   -.514E+01 0.345E+02 -.140E+02   -.893E-03 0.574E-01 -.118E+00
   -.673E+02 -.297E+03 -.520E+03   0.724E+02 0.331E+03 0.534E+03   -.514E+01 -.345E+02 -.140E+02   -.893E-03 -.574E-01 -.118E+00
   0.210E+03 0.398E+02 -.166E+03   -.248E+03 -.411E+02 0.149E+03   0.378E+02 0.135E+01 0.175E+02   0.214E-01 -.695E-02 -.140E+00
   0.210E+03 -.398E+02 -.166E+03   -.248E+03 0.411E+02 0.149E+03   0.378E+02 -.135E+01 0.175E+02   0.214E-01 0.695E-02 -.140E+00
   -.559E+02 -.125E+03 -.668E+03   0.620E+02 0.145E+03 0.693E+03   -.611E+01 -.208E+02 -.252E+02   0.259E-01 0.111E-01 -.105E+00
   -.559E+02 0.125E+03 -.668E+03   0.620E+02 -.145E+03 0.693E+03   -.611E+01 0.208E+02 -.252E+02   0.259E-01 -.111E-01 -.105E+00
   -.139E+03 0.221E+03 -.492E+03   0.158E+03 -.255E+03 0.495E+03   -.190E+02 0.337E+02 -.238E+01   0.604E-01 0.729E-01 -.286E+00
   -.139E+03 -.221E+03 -.492E+03   0.158E+03 0.255E+03 0.495E+03   -.190E+02 -.337E+02 -.238E+01   0.604E-01 -.729E-01 -.286E+00
   0.254E+03 0.232E+02 -.162E+03   -.293E+03 -.283E+02 0.137E+03   0.389E+02 0.512E+01 0.258E+02   -.115E-01 0.592E-01 -.221E+00
   0.254E+03 -.232E+02 -.162E+03   -.293E+03 0.283E+02 0.137E+03   0.389E+02 -.512E+01 0.258E+02   -.115E-01 -.592E-01 -.221E+00
   -.183E+03 -.484E+02 0.698E+02   0.213E+03 0.590E+02 -.111E+03   -.305E+02 -.106E+02 0.417E+02   0.192E-01 -.106E-01 -.142E+00
   -.183E+03 0.484E+02 0.698E+02   0.213E+03 -.590E+02 -.111E+03   -.305E+02 0.106E+02 0.417E+02   0.192E-01 0.106E-01 -.142E+00
   -.175E+03 -.466E+02 -.563E+02   0.206E+03 0.613E+02 0.230E+02   -.315E+02 -.147E+02 0.336E+02   0.199E-01 0.189E-01 -.194E+00
   -.175E+03 0.466E+02 -.563E+02   0.206E+03 -.613E+02 0.230E+02   -.315E+02 0.147E+02 0.336E+02   0.199E-01 -.189E-01 -.194E+00
   0.807E+02 0.223E-11 -.548E+03   -.578E+02 -.130E-12 0.558E+03   -.228E+02 0.000E+00 -.953E+01   -.117E+00 -.177E-12 -.351E+00
   0.324E+02 0.422E+02 -.194E+01   -.219E+02 -.523E+01 0.152E+02   -.105E+02 -.370E+02 -.130E+02   0.112E-01 -.729E-02 -.235E+00
   0.324E+02 -.422E+02 -.194E+01   -.219E+02 0.523E+01 0.152E+02   -.105E+02 0.370E+02 -.130E+02   0.112E-01 0.729E-02 -.235E+00
   -.795E+02 -.205E+02 -.748E+03   0.854E+02 0.842E+00 0.778E+03   -.586E+01 0.195E+02 -.304E+02   -.203E-01 0.766E-01 -.803E-01
   -.795E+02 0.205E+02 -.748E+03   0.854E+02 -.842E+00 0.778E+03   -.586E+01 -.195E+02 -.304E+02   -.203E-01 -.766E-01 -.803E-01
   -.333E+02 0.123E+03 -.694E+03   0.183E+02 -.946E+02 0.714E+03   0.150E+02 -.284E+02 -.198E+02   0.356E-01 0.699E-01 -.109E+00
   -.333E+02 -.123E+03 -.694E+03   0.183E+02 0.946E+02 0.714E+03   0.150E+02 0.284E+02 -.198E+02   0.356E-01 -.699E-01 -.109E+00
   -.223E+02 0.197E+02 0.149E+03   0.170E+02 -.146E+02 -.189E+03   0.527E+01 -.510E+01 0.410E+02   -.299E-01 -.168E-01 -.227E+00
   -.223E+02 -.197E+02 0.149E+03   0.170E+02 0.146E+02 -.189E+03   0.527E+01 0.510E+01 0.410E+02   -.299E-01 0.168E-01 -.227E+00
   -.584E+02 0.305E-11 0.465E+03   0.539E+02 0.163E-13 -.509E+03   0.457E+01 0.000E+00 0.441E+02   -.678E-01 -.113E-12 -.202E+00
   -.144E+03 -.197E+03 0.911E+03   0.159E+03 0.235E+03 -.938E+03   -.148E+02 -.376E+02 0.269E+02   0.497E-01 0.994E-01 -.859E-01
   -.144E+03 0.197E+03 0.911E+03   0.159E+03 -.235E+03 -.938E+03   -.148E+02 0.376E+02 0.269E+02   0.497E-01 -.994E-01 -.859E-01
   0.442E+01 0.322E+03 0.721E+03   0.268E+01 -.364E+03 -.724E+03   -.705E+01 0.414E+02 0.289E+01   -.469E-01 0.226E+00 -.151E+00
   0.442E+01 -.322E+03 0.721E+03   0.268E+01 0.364E+03 -.724E+03   -.705E+01 -.414E+02 0.289E+01   -.469E-01 -.226E+00 -.151E+00
   -.181E+03 -.105E+03 0.993E+03   0.214E+03 0.125E+03 -.102E+04   -.326E+02 -.200E+02 0.305E+02   -.190E+00 0.148E-01 0.183E-01
   -.181E+03 0.105E+03 0.993E+03   0.214E+03 -.125E+03 -.102E+04   -.326E+02 0.200E+02 0.305E+02   -.190E+00 -.148E-01 0.183E-01
   0.316E+03 0.119E+01 0.889E+03   -.361E+03 0.496E+01 -.908E+03   0.447E+02 -.617E+01 0.196E+02   0.169E+00 0.357E-01 -.146E-01
   0.316E+03 -.119E+01 0.889E+03   -.361E+03 -.496E+01 -.908E+03   0.447E+02 0.617E+01 0.196E+02   0.169E+00 -.357E-01 -.146E-01
   0.754E+02 0.178E+03 0.863E+03   -.976E+02 -.208E+03 -.889E+03   0.222E+02 0.297E+02 0.262E+02   0.125E-01 0.626E-01 -.115E+00
   0.754E+02 -.178E+03 0.863E+03   -.976E+02 0.208E+03 -.889E+03   0.222E+02 -.297E+02 0.262E+02   0.125E-01 -.626E-01 -.115E+00
   -.210E+03 0.210E+03 0.503E+03   0.243E+03 -.233E+03 -.488E+03   -.324E+02 0.228E+02 -.142E+02   0.342E-01 0.556E-01 -.144E+00
   -.210E+03 -.210E+03 0.503E+03   0.243E+03 0.233E+03 -.488E+03   -.324E+02 -.228E+02 -.142E+02   0.342E-01 -.556E-01 -.144E+00
   0.206E+02 -.133E+03 0.253E+03   -.175E+02 0.153E+03 -.220E+03   -.315E+01 -.196E+02 -.327E+02   -.147E-01 -.365E-01 -.397E+00
   0.206E+02 0.133E+03 0.253E+03   -.175E+02 -.153E+03 -.220E+03   -.315E+01 0.196E+02 -.327E+02   -.147E-01 0.365E-01 -.397E+00
   0.928E+02 -.882E+01 0.247E+03   -.108E+03 0.218E+02 -.220E+03   0.157E+02 -.131E+02 -.270E+02   -.165E-01 0.431E-01 -.187E+00
   0.928E+02 0.882E+01 0.247E+03   -.108E+03 -.218E+02 -.220E+03   0.157E+02 0.131E+02 -.270E+02   -.165E-01 -.431E-01 -.187E+00
   -.104E+02 0.297E-12 -.790E+03   -.153E+02 -.886E-13 0.768E+03   0.255E+02 0.000E+00 0.227E+02   0.217E+00 0.923E-12 -.116E+00
   0.590E+02 0.569E-13 -.857E+03   -.690E+02 0.996E-13 0.829E+03   0.999E+01 0.000E+00 0.276E+02   0.163E-01 0.350E-12 -.199E-02
   -.720E+02 -.178E-11 -.827E+03   0.485E+02 -.188E-12 0.795E+03   0.236E+02 0.000E+00 0.314E+02   -.155E-01 0.273E-12 -.300E-01
   0.157E+02 0.673E+02 0.246E+03   -.240E+02 -.518E+02 -.218E+03   0.842E+01 -.154E+02 -.281E+02   -.305E-01 0.594E-01 -.169E+00
   0.157E+02 -.673E+02 0.246E+03   -.240E+02 0.518E+02 -.218E+03   0.842E+01 0.154E+02 -.281E+02   -.305E-01 -.594E-01 -.169E+00
   0.106E+03 0.509E+02 -.784E+03   -.134E+03 -.509E+02 0.764E+03   0.276E+02 -.365E-01 0.208E+02   0.221E-01 0.328E-01 -.575E-01
   0.106E+03 -.509E+02 -.784E+03   -.134E+03 0.509E+02 0.764E+03   0.276E+02 0.365E-01 0.208E+02   0.221E-01 -.328E-01 -.575E-01
   0.398E+02 0.727E+01 -.780E+03   -.415E+02 0.179E+02 0.758E+03   0.179E+01 -.256E+02 0.225E+02   -.122E+00 0.212E+00 -.129E+00
   0.398E+02 -.727E+01 -.780E+03   -.415E+02 -.179E+02 0.758E+03   0.179E+01 0.256E+02 0.225E+02   -.122E+00 -.212E+00 -.129E+00
   -.135E+02 0.231E+02 0.362E+03   0.196E+02 0.364E+01 -.340E+03   -.609E+01 -.267E+02 -.219E+02   0.305E-01 0.769E-01 -.196E+00
   -.135E+02 -.231E+02 0.362E+03   0.196E+02 -.364E+01 -.340E+03   -.609E+01 0.267E+02 -.219E+02   0.305E-01 -.769E-01 -.196E+00
   0.538E+02 0.298E-12 -.420E+03   -.183E+02 0.419E-13 0.427E+03   -.354E+02 0.000E+00 -.674E+01   0.229E-01 0.233E-12 -.893E-01
   0.316E+02 0.266E-12 0.473E+00   -.324E+02 -.129E-13 -.675E+01   0.644E+00 0.000E+00 0.618E+01   -.871E-02 -.263E-13 -.502E-01
   0.778E+02 0.313E-12 -.117E+03   -.847E+02 -.227E-13 0.120E+03   0.695E+01 0.000E+00 -.313E+01   -.277E-01 -.258E-14 -.393E-01
   0.622E+02 0.289E+02 0.323E+02   -.689E+02 -.305E+02 -.343E+02   0.669E+01 0.166E+01 0.206E+01   0.263E-02 -.182E-02 -.394E-01
   0.622E+02 -.289E+02 0.323E+02   -.689E+02 0.305E+02 -.343E+02   0.669E+01 -.166E+01 0.206E+01   0.263E-02 0.182E-02 -.394E-01
   -.208E+02 0.849E+02 -.556E+01   0.246E+02 -.922E+02 0.583E+01   -.379E+01 0.730E+01 -.151E+00   0.629E-03 -.129E-02 -.410E-01
   -.208E+02 -.849E+02 -.556E+01   0.246E+02 0.922E+02 0.583E+01   -.379E+01 -.730E+01 -.151E+00   0.629E-03 0.129E-02 -.410E-01
   -.531E+02 -.380E+02 -.621E+02   0.586E+02 0.404E+02 0.580E+02   -.545E+01 -.236E+01 0.405E+01   -.428E-02 0.786E-02 -.148E-01
   -.531E+02 0.380E+02 -.621E+02   0.586E+02 -.404E+02 0.580E+02   -.545E+01 0.236E+01 0.405E+01   -.428E-02 -.786E-02 -.148E-01
   0.248E+02 -.430E+02 -.974E+02   -.312E+02 0.468E+02 0.957E+02   0.636E+01 -.383E+01 0.172E+01   -.246E-02 0.730E-02 -.140E-01
   0.248E+02 0.430E+02 -.974E+02   -.312E+02 -.468E+02 0.957E+02   0.636E+01 0.383E+01 0.172E+01   -.246E-02 -.730E-02 -.140E-01
   -.591E+02 0.365E+02 -.737E+02   0.663E+02 -.360E+02 0.708E+02   -.712E+01 -.461E+00 0.296E+01   0.297E-02 0.942E-02 -.207E-01
   -.591E+02 -.365E+02 -.737E+02   0.663E+02 0.360E+02 0.708E+02   -.712E+01 0.461E+00 0.296E+01   0.297E-02 -.942E-02 -.207E-01
   0.569E+01 0.934E+02 -.969E+02   -.854E+01 -.101E+03 0.961E+02   0.287E+01 0.786E+01 0.825E+00   0.689E-02 0.124E-01 -.242E-01
   0.569E+01 -.934E+02 -.969E+02   -.854E+01 0.101E+03 0.961E+02   0.287E+01 -.786E+01 0.825E+00   0.689E-02 -.124E-01 -.242E-01
   0.116E+02 0.692E+02 -.233E+02   -.128E+02 -.764E+02 0.271E+02   0.123E+01 0.710E+01 -.372E+01   -.314E-02 -.123E-04 -.396E-01
   0.116E+02 -.692E+02 -.233E+02   -.128E+02 0.764E+02 0.271E+02   0.123E+01 -.710E+01 -.372E+01   -.314E-02 0.123E-04 -.396E-01
   -.346E+02 -.505E+02 -.418E+02   0.382E+02 0.560E+02 0.473E+02   -.354E+01 -.547E+01 -.538E+01   -.445E-02 -.163E-02 -.333E-01
   -.346E+02 0.505E+02 -.418E+02   0.382E+02 -.560E+02 0.473E+02   -.354E+01 0.547E+01 -.538E+01   -.445E-02 0.163E-02 -.333E-01
   0.559E+02 0.226E-12 0.321E+01   -.624E+02 -.198E-13 0.183E+01   0.657E+01 0.000E+00 -.502E+01   -.669E-02 0.617E-14 -.408E-01
   -.751E+02 0.343E-12 0.272E+02   0.824E+02 0.425E-13 -.232E+02   -.729E+01 0.000E+00 -.387E+01   -.463E-02 0.686E-14 -.334E-01
   0.175E+01 0.637E-13 -.215E+03   -.223E+01 -.134E-13 0.223E+03   0.383E+00 0.000E+00 -.826E+01   0.277E-01 0.832E-13 0.365E-01
   -.818E+02 0.298E-12 -.107E+03   0.892E+02 -.123E-13 0.105E+03   -.751E+01 0.000E+00 0.196E+01   0.334E-01 0.873E-13 -.183E-01
   0.863E+02 -.297E-12 -.136E+03   -.932E+02 0.122E-13 0.141E+03   0.675E+01 0.000E+00 -.506E+01   0.812E-03 0.229E-13 -.110E-01
   0.106E+02 0.531E-13 -.218E+03   -.131E+02 0.131E-13 0.227E+03   0.246E+01 0.000E+00 -.818E+01   -.110E-02 -.404E-14 0.611E-02
   -.370E+01 0.357E-12 -.225E+03   0.474E+01 0.160E-13 0.233E+03   -.114E+01 0.000E+00 -.824E+01   0.131E-02 0.321E-13 0.504E-02
   -.969E+02 -.273E-12 -.137E+03   0.105E+03 -.801E-13 0.136E+03   -.848E+01 0.000E+00 0.386E+00   0.109E-03 0.203E-13 -.285E-02
   -.320E+02 0.123E+02 0.670E+02   0.369E+02 -.113E+02 -.687E+02   -.497E+01 -.952E+00 0.174E+01   -.977E-02 0.876E-02 -.278E-01
   -.320E+02 -.123E+02 0.670E+02   0.369E+02 0.113E+02 -.687E+02   -.497E+01 0.952E+00 0.174E+01   -.977E-02 -.876E-02 -.278E-01
   0.224E+02 0.611E+02 0.115E+03   -.252E+02 -.669E+02 -.119E+03   0.275E+01 0.568E+01 0.460E+01   -.492E-02 0.106E-01 -.257E-01
   0.224E+02 -.611E+02 0.115E+03   -.252E+02 0.669E+02 -.119E+03   0.275E+01 -.568E+01 0.460E+01   -.492E-02 -.106E-01 -.257E-01
   -.388E+02 0.640E+02 -.185E+03   0.432E+02 -.700E+02 0.189E+03   -.445E+01 0.596E+01 -.383E+01   0.538E-02 0.846E-02 -.434E-02
   -.388E+02 -.640E+02 -.185E+03   0.432E+02 0.700E+02 0.189E+03   -.445E+01 -.596E+01 -.383E+01   0.538E-02 -.846E-02 -.434E-02
   0.709E+01 -.329E+02 -.161E+03   -.573E+01 0.388E+02 0.164E+03   -.136E+01 -.592E+01 -.250E+01   0.320E-02 0.530E-02 -.364E-02
   0.709E+01 0.329E+02 -.161E+03   -.573E+01 -.388E+02 0.164E+03   -.136E+01 0.592E+01 -.250E+01   0.320E-02 -.530E-02 -.364E-02
   0.582E+02 0.527E+02 -.129E+03   -.635E+02 -.580E+02 0.129E+03   0.535E+01 0.534E+01 -.568E-01   -.261E-01 0.161E-01 -.152E-01
   0.582E+02 -.527E+02 -.129E+03   -.635E+02 0.580E+02 0.129E+03   0.535E+01 -.534E+01 -.568E-01   -.261E-01 -.161E-01 -.152E-01
   -.470E+02 0.163E+02 -.203E+03   0.520E+02 -.176E+02 0.210E+03   -.510E+01 0.130E+01 -.638E+01   -.833E-02 0.321E-01 0.979E-02
   -.470E+02 -.163E+02 -.203E+03   0.520E+02 0.176E+02 0.210E+03   -.510E+01 -.130E+01 -.638E+01   -.833E-02 -.321E-01 0.979E-02
   -.224E+02 0.781E+02 0.810E+02   0.255E+02 -.857E+02 -.821E+02   -.307E+01 0.735E+01 0.109E+01   0.311E-02 0.113E-01 -.267E-01
   -.224E+02 -.781E+02 0.810E+02   0.255E+02 0.857E+02 -.821E+02   -.307E+01 -.735E+01 0.109E+01   0.311E-02 -.113E-01 -.267E-01
   0.308E+02 0.323E+01 0.127E+03   -.365E+02 -.349E+01 -.131E+03   0.559E+01 0.188E+00 0.430E+01   0.771E-02 0.148E-01 -.292E-01
   0.308E+02 -.323E+01 0.127E+03   -.365E+02 0.349E+01 -.131E+03   0.559E+01 -.188E+00 0.430E+01   0.771E-02 -.148E-01 -.292E-01
   -.153E+02 0.159E-12 -.368E+02   0.176E+02 -.259E-13 0.409E+02   -.243E+01 0.000E+00 -.440E+01   0.335E-02 0.130E-12 -.193E-01
   0.426E+02 0.666E-12 0.263E+02   -.458E+02 -.575E-14 -.338E+02   0.331E+01 0.000E+00 0.752E+01   -.369E-03 0.430E-13 -.195E-01
 -----------------------------------------------------------------------------------------------
   -.116E+02 0.280E-10 -.212E+03   -.590E-12 -.181E-12 -.483E-11   0.116E+02 0.000E+00 0.227E+03   -.929E-01 -.207E-11 -.144E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42110      8.02780      1.49103        -0.029815      0.000000     -0.020011
      4.30601      8.02780      5.40140         0.023904      0.000000     -0.034833
      5.48982     12.94185      4.26302         0.002767     -0.019438     -0.008456
      5.48982      3.11375      4.26302         0.002767      0.019438     -0.008456
      1.00602      0.00000      4.72191         0.099629      0.000000     -0.016153
      2.07738      0.00000     -0.33354         0.021590      0.000000      0.015312
      3.03271      5.62367      1.09209        -0.009941     -0.035184      0.055456
      3.03271     10.43193      1.09209        -0.009941      0.035184      0.055456
      9.53018     11.86631      2.79848         0.025142      0.024931     -0.081572
      9.53018      4.18929      2.79848         0.025142     -0.024931     -0.081572
      1.14903     11.85681      8.47003         0.073305     -0.029108      0.063339
      1.14903      4.19879      8.47003         0.073305      0.029108      0.063339
      7.68409      0.00000      9.24998        -0.241233      0.000000     -0.157484
      3.19519      8.02780      8.91053        -0.040315      0.000000      0.063807
      5.28899     12.94455      8.00382        -0.163503     -0.016347     -0.006007
      5.28899      3.11105      8.00382        -0.163503      0.016347     -0.006007
      8.39811     13.46722      7.29983         0.097684      0.086570      0.010093
      8.39811      2.58838      7.29983         0.097684     -0.086570      0.010093
      3.49985     10.84973      7.56388         0.024873     -0.036987      0.031838
      3.49985      5.20587      7.56388         0.024873      0.036987      0.031838
      9.43502      5.60017      0.51851        -0.034020     -0.022533      0.017263
      9.43502     10.45543      0.51851        -0.034020      0.022533      0.017263
      4.47881      2.71103      1.19532        -0.197761      0.029576      0.014847
      4.47881     13.34457      1.19532        -0.197761     -0.029576      0.014847
      1.07764      8.02780      5.37521         0.014499      0.000000     -0.054026
      8.22090      8.02780      9.84977         0.089055      0.000000      0.053590
      3.53909     14.34920      7.02385         0.133571     -0.023405      0.109619
      3.53909      1.70640      7.02385         0.133571      0.023405      0.109619
      6.74826      0.00000      4.72172         0.061262      0.000000      0.207275
     -0.16230      0.00000      1.93242        -0.051743      0.000000      0.049362
      5.59808      6.12520      3.59400         0.004765     -0.001310     -0.040811
      5.59808      9.93040      3.59400         0.004765      0.001310     -0.040811
      3.37838     11.61166      8.86357         0.022366     -0.025126     -0.043574
      3.37838      4.44394      8.86357         0.022366      0.025126     -0.043574
      8.83284     12.15637      7.95159        -0.052256      0.138653     -0.164902
      8.83284      3.89923      7.95159        -0.052256     -0.138653     -0.164902
      6.95620     13.36397      6.95681         0.084760      0.053755      0.048015
      6.95620      2.69163      6.95681         0.084760     -0.053755      0.048015
      8.54447     14.51491      8.41023        -0.018583     -0.130031     -0.106369
      8.54447      1.54069      8.41023        -0.018583      0.130031     -0.106369
      3.96408      9.45051      7.85537        -0.041800      0.117227     -0.018627
      3.96408      6.60509      7.85537        -0.041800     -0.117227     -0.018627
      2.12970     10.84749      6.97678         0.057983      0.052353     -0.004692
      2.12970      5.20811      6.97678         0.057983     -0.052353     -0.004692
      9.25272     13.81055      6.18635        -0.128050      0.052313      0.138458
      9.25272      2.24505      6.18635        -0.128050     -0.052313      0.138458
      4.52660     11.46766      6.70974        -0.095712      0.031509      0.056073
      4.52660      4.58794      6.70974        -0.095712     -0.031509      0.056073
      1.32826      8.02780      8.31659         0.025464      0.000000      0.160915
      8.38058     10.88615      4.36201        -0.022800     -0.042578      0.012339
      8.38058      5.16945      4.36201        -0.022800      0.042578      0.012339
      1.44638     13.77776      9.10327         0.006730     -0.102193     -0.021129
      1.44638      2.27784      9.10327         0.006730      0.102193     -0.021129
      6.42672     11.32982      8.89796        -0.012082      0.020697      0.075823
      6.42672      4.72578      8.89796        -0.012082     -0.020697      0.075823
      1.58317     10.98512      3.91567        -0.015090      0.040645     -0.027487
      1.58317      5.07048      3.91567        -0.015090     -0.040645     -0.027487
      2.91223      8.02780      2.35571         0.024037      0.000000     -0.041129
      4.84266      3.90946      0.42709        -0.007636     -0.069953      0.040187
      4.84266     12.14614      0.42709        -0.007636      0.069953      0.040187
      0.09463      4.12012      0.76824         0.027186     -0.048669     -0.071256
      0.09463     11.93548      0.76824         0.027186      0.048669     -0.071256
      0.88505      6.16778     -0.32992         0.051044      0.019024     -0.029971
      0.88505      9.88782     -0.32992         0.051044     -0.019024     -0.029971
      8.08799      5.85052     -0.00284        -0.077248     -0.023996     -0.044969
      8.08799     10.20508     -0.00284        -0.077248      0.023996     -0.044969
      3.71180      1.74643      0.39164         0.055570     -0.000749      0.162000
      3.71180     14.30917      0.39164         0.055570      0.000749      0.162000
      5.69399      2.08744      1.81064         0.057267     -0.068149      0.040985
      5.69399     13.96816      1.81064         0.057267      0.068149      0.040985
      9.52805      6.15837      1.95904        -0.021809      0.029870      0.050870
      9.52805      9.89723      1.95904        -0.021809     -0.029870      0.050870
      3.59585      3.14898      2.40114         0.003442     -0.016072     -0.037040
      3.59585     12.90662      2.40114         0.003442      0.016072     -0.037040
      4.67034      8.02780     10.37955         0.085004      0.000000      0.010631
      6.30766      0.00000     10.67731         0.050344      0.000000      0.052029
     -0.45635      0.00000     10.80172         0.050515      0.000000     -0.031194
      1.24125      2.51533      3.09174         0.143568      0.040124      0.033121
      1.24125     13.54027      3.09174         0.143568     -0.040124      0.033121
      5.51059     13.69042      9.89987         0.047185     -0.026656     -0.009388
      5.51059      2.36518      9.89987         0.047185      0.026656     -0.009388
      0.66753     10.60012     10.01017        -0.101528     -0.178690      0.132415
      0.66753      5.45548     10.01017        -0.101528      0.178690      0.132415
      7.97232      2.77170      2.80496         0.079884      0.132003      0.118648
      7.97232     13.28390      2.80496         0.079884     -0.132003      0.118648
      5.89679      0.00000      8.13538         0.129391      0.000000     -0.036756
      1.21401      8.02780      7.29217        -0.060983      0.000000     -0.131822
      0.42287      8.02780      8.72262         0.032132      0.000000      0.015198
      7.45036     10.63956      4.07031         0.030749      0.003530     -0.004947
      7.45036      5.41604      4.07031         0.030749     -0.003530     -0.004947
      8.82008     10.01256      4.37616         0.017097      0.028150      0.054441
      8.82008      6.04304      4.37616         0.017097     -0.028150      0.054441
      2.19113     14.11499      8.51825         0.041193      0.048537     -0.026551
      2.19113      1.94061      8.51825         0.041193     -0.048537     -0.026551
      0.62615     14.28236      8.85691        -0.043346     -0.037258      0.032895
      0.62615      1.77324      8.85691        -0.043346      0.037258      0.032895
      7.33926     11.37000      8.50818         0.061202      0.011105      0.048836
      7.33926      4.68560      8.50818         0.061202     -0.011105      0.048836
      6.10811     10.41661      8.79126        -0.007968     -0.014839     -0.053021
      6.10811      5.63899      8.79126        -0.007968      0.014839     -0.053021
      1.43852     10.13810      4.38973         0.016184     -0.050938      0.006883
      1.43852      5.91750      4.38973         0.016184      0.050938      0.006883
      1.98637     11.59499      4.55461         0.063030     -0.006565      0.038742
      1.98637      4.46061      4.55461         0.063030      0.006565      0.038742
      2.16466      8.02780      2.98338         0.012596      0.000000     -0.043889
      3.74991      8.02780      2.85343         0.041076      0.000000      0.012936
      4.63760      8.02780     11.35623        -0.084605      0.000000     -0.070779
      5.63550      8.02780     10.14104        -0.045650      0.000000     -0.001456
      5.11329      0.00000      8.71379        -0.093869      0.000000     -0.100265
     -0.71465      0.00000     11.73544        -0.013381      0.000000      0.067624
      6.45377      0.00000     11.63325        -0.071573      0.000000      0.071180
      0.51557      0.00000     10.77977         0.069243      0.000000     -0.104891
      2.21893      2.70032      2.73919        -0.125728      0.121002     -0.010609
      2.21893     13.35528      2.73919        -0.125728     -0.121002     -0.010609
      0.90049      1.79602      2.50892        -0.058042     -0.061456     -0.060388
      0.90049     14.25958      2.50892        -0.058042      0.061456     -0.060388
      6.04128     13.01482     10.35820        -0.062280     -0.020291      0.088710
      6.04128      3.04078     10.35820        -0.062280      0.020291      0.088710
      5.75086     14.60125     10.29061         0.012545     -0.001445     -0.068725
      5.75086      1.45435     10.29061         0.012545      0.001445     -0.068725
     -0.02943      9.88328     10.03059         0.065066      0.091540     -0.100357
     -0.02943      6.17232     10.03059         0.065066     -0.091540     -0.100357
      1.26393     10.42920     10.76399        -0.057915      0.052012     -0.096327
      1.26393      5.62640     10.76399        -0.057915     -0.052012     -0.096327
      8.34693      1.87475      2.66823         0.076302     -0.154417     -0.085486
      8.34693     14.18085      2.66823         0.076302      0.154417     -0.085486
      7.16698      2.73650      2.19376        -0.113016     -0.034436     -0.080465
      7.16698     13.31910      2.19376        -0.113016      0.034436     -0.080465
      7.36220      0.00000      5.86134        -0.083569      0.000000     -0.291070
      5.49864      0.00000      7.23728         0.158292      0.000000     -0.001644
 -----------------------------------------------------------------------------------
    total drift:                               -0.009096      0.000000      0.040965


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.9250933791 eV

  energy  without entropy=     -670.8886363981  energy(sigma->0) =     -670.90686489
 
 d Force = 0.3493898E-01[ 0.260E-01, 0.439E-01]  d Energy = 0.3501367E-01-0.747E-04
 d Force =-0.9531897E+01[-0.941E+01,-0.965E+01]  d Ewald  =-0.9531875E+01-0.221E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.035014  1 .order   -0.034939   -0.043907   -0.025971
  (g-gl).g = 0.173E+00      g.g   = 0.168E+00  gl.gl    = 0.148E+00
 g(Force)  = 0.168E+00   g(Stress)= 0.000E+00 ortho     =-0.643E-03
 gamma     =   1.16586
 trial     =   0.26242
 opt step  =   0.64237  (harmonic =   0.64237) maximal distance =0.03386442
 next E    =  -670.943820   (d E  =  -0.05374)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3104579E-01  (-0.2579660E+01)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6558173 magnetization 

  free energy =  -0.662706052944E+03  energy without entropy=  -0.662679991816E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8645698E-01  (-0.9347835E-01)
 number of electron     560.0000000 magnetization 
 augmentation part       34.4933054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3704
  0.3704

  free energy =  -0.662792509926E+03  energy without entropy=  -0.662746050453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1676778E-01  (-0.4983538E-01)
 number of electron     560.0000000 magnetization 
 augmentation part       34.7061518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5090
  0.8218  0.1962

  free energy =  -0.662775742150E+03  energy without entropy=  -0.662768843532E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1215241E-01  (-0.1933814E-02)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6204847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4632
  0.8451  0.3507  0.1939

  free energy =  -0.662763589741E+03  energy without entropy=  -0.662727870386E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.4132146E-02  (-0.4398243E-02)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6610357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  1.6723  0.9899  0.2803  0.1732

  free energy =  -0.662759457595E+03  energy without entropy=  -0.662736682250E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1375631E-02  (-0.5184597E-03)
 number of electron     560.0000000 magnetization 
 augmentation part       34.5999581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8848
  2.2001  1.0662  0.6838  0.3019  0.1718

  free energy =  -0.662758081964E+03  energy without entropy=  -0.662718026607E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.1320641E-02  (-0.5994321E-03)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6343612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9578
  2.3855  1.0862  1.0862  0.7143  0.3026  0.1718

  free energy =  -0.662756761323E+03  energy without entropy=  -0.662724798395E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.6198450E-04  (-0.7952362E-04)
 number of electron     560.0000000 magnetization 
 augmentation part       34.6343612 magnetization 

  free energy =  -0.662756823307E+03  energy without entropy=  -0.662721648883E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0848       2 -39.0491       3 -38.2117       4 -38.2117       5 -39.3479
       6 -37.6479       7 -36.8793       8 -36.8793       9 -41.5208      10 -41.5208
      11 -44.8224      12 -44.8224      13 -44.4607      14 -45.1166      15 -44.4496
      16 -44.4496      17 -99.8774      18 -99.8774      19-100.0808      20-100.0808
      21 -95.7408      22 -95.7408      23 -95.8402      24 -95.8402      25 -97.0951
      26 -98.2254      27 -97.9424      28 -97.9424      29 -99.2180      30 -96.0396
      31 -95.8190      32 -95.8190      33 -79.5903      34 -79.5903      35 -79.6580
      36 -79.6580      37 -79.5906      38 -79.5906      39 -79.7142      40 -79.7142
      41 -80.0015      42 -80.0015      43 -79.6159      44 -79.6159      45 -79.0078
      46 -79.0078      47 -79.5399      48 -79.5399      49 -79.9903      50 -77.9432
      51 -77.9432      52 -80.1630      53 -80.1630      54 -80.2743      55 -80.2743
      56 -78.4560      57 -78.4560      58 -77.7792      59 -75.2602      60 -75.2602
      61 -75.5691      62 -75.5691      63 -75.3406      64 -75.3406      65 -75.3181
      66 -75.3181      67 -75.4494      68 -75.4494      69 -75.5990      70 -75.5990
      71 -75.4948      72 -75.4948      73 -75.7134      74 -75.7134      75 -81.6124
      76 -79.2604      77 -81.5685      78 -77.2398      79 -77.2398      80 -80.2320
      81 -80.2320      82 -81.1622      83 -81.1622      84 -77.4046      85 -77.4046
      86 -80.5320      87 -42.4005      88 -43.4179      89 -40.9943      90 -40.9943
      91 -41.8803      92 -41.8803      93 -43.1572      94 -43.1572      95 -43.6169
      96 -43.6169      97 -43.4568      98 -43.4568      99 -44.2086     100 -44.2086
     101 -42.0527     102 -42.0527     103 -42.3547     104 -42.3547     105 -41.6584
     106 -41.8118     107 -45.3010     108 -44.7561     109 -44.3114     110 -45.5399
     111 -43.8526     112 -45.3655     113 -39.5146     114 -39.5146     115 -41.0069
     116 -41.0069     117 -44.2176     118 -44.2176     119 -43.0284     120 -43.0284
     121 -44.1319     122 -44.1319     123 -45.0430     124 -45.0430     125 -41.1123
     126 -41.1123     127 -40.2369     128 -40.2369     129 -42.8370     130 -43.9177
 
 
 
 E-fermi :  -1.6492     XC(G=0):  -4.2061     alpha+bet : -3.1975

 Fermi energy:        -1.6492476906

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0449      2.00000
      2     -31.7887      2.00000
      3     -30.9458      2.00000
      4     -30.9458      2.00000
      5     -30.3676      2.00000
      6     -29.8043      2.00000
      7     -29.6215      2.00000
      8     -29.6199      2.00000
      9     -28.5545      2.00000
     10     -28.5472      2.00000
     11     -28.1782      2.00000
     12     -28.1715      2.00000
     13     -26.2741      2.00000
     14     -26.1156      2.00000
     15     -25.7021      2.00000
     16     -25.6973      2.00000
     17     -25.2673      2.00000
     18     -25.0053      2.00000
     19     -25.0038      2.00000
     20     -24.8138      2.00000
     21     -24.8016      2.00000
     22     -24.7915      2.00000
     23     -24.7628      2.00000
     24     -24.5629      2.00000
     25     -24.5167      2.00000
     26     -24.4693      2.00000
     27     -24.3998      2.00000
     28     -24.3720      2.00000
     29     -24.1734      2.00000
     30     -24.1722      2.00000
     31     -24.1542      2.00000
     32     -24.1532      2.00000
     33     -24.1199      2.00000
     34     -24.1194      2.00000
     35     -24.0099      2.00000
     36     -24.0093      2.00000
     37     -23.9577      2.00000
     38     -23.9539      2.00000
     39     -23.9488      2.00000
     40     -23.9052      2.00000
     41     -23.2001      2.00000
     42     -23.1557      2.00000
     43     -23.1540      2.00000
     44     -22.5782      2.00000
     45     -22.5778      2.00000
     46     -22.4893      2.00000
     47     -22.0608      2.00000
     48     -22.0570      2.00000
     49     -21.7418      2.00000
     50     -21.7392      2.00000
     51     -20.1562      2.00000
     52     -20.1527      2.00000
     53     -20.1459      2.00000
     54     -20.1413      2.00000
     55     -20.0614      2.00000
     56     -20.0607      2.00000
     57     -20.0240      2.00000
     58     -20.0217      2.00000
     59     -19.8136      2.00000
     60     -19.8124      2.00000
     61     -19.5755      2.00000
     62     -19.5671      2.00000
     63     -19.3085      2.00000
     64     -17.6644      2.00000
     65     -17.6436      2.00000
     66     -17.5012      2.00000
     67     -16.6619      2.00000
     68     -15.8293      2.00000
     69     -15.7189      2.00000
     70     -15.6277      2.00000
     71     -15.5850      2.00000
     72     -15.4816      2.00000
     73     -15.3616      2.00000
     74     -15.3098      2.00000
     75     -15.0621      2.00000
     76     -15.0512      2.00000
     77     -14.5611      2.00000
     78     -14.5324      2.00000
     79     -14.4608      2.00000
     80     -14.4482      2.00000
     81     -14.4130      2.00000
     82     -14.4092      2.00000
     83     -14.2965      2.00000
     84     -14.2571      2.00000
     85     -14.1571      2.00000
     86     -14.1027      2.00000
     87     -13.9757      2.00000
     88     -13.9324      2.00000
     89     -13.8873      2.00000
     90     -13.8725      2.00000
     91     -13.8515      2.00000
     92     -13.5375      2.00000
     93     -13.5011      2.00000
     94     -13.3520      2.00000
     95     -13.3428      2.00000
     96     -13.3071      2.00000
     97     -13.2520      2.00000
     98     -13.2259      2.00000
     99     -13.2178      2.00000
    100     -13.1605      2.00000
    101     -13.1366      2.00000
    102     -13.0714      2.00000
    103     -13.0686      2.00000
    104     -13.0599      2.00000
    105     -12.9798      2.00000
    106     -12.9250      2.00000
    107     -12.6794      2.00000
    108     -12.6462      2.00000
    109     -12.4963      2.00000
    110     -12.3820      2.00000
    111     -12.1392      2.00000
    112     -11.9597      2.00000
    113     -11.8571      2.00000
    114     -11.7059      2.00000
    115     -11.6900      2.00000
    116     -11.5868      2.00000
    117     -11.5250      2.00000
    118     -11.4861      2.00000
    119     -11.3034      2.00000
    120     -11.2793      2.00000
    121     -11.2005      2.00000
    122     -11.1272      2.00000
    123     -11.0775      2.00000
    124     -10.9634      2.00000
    125     -10.8243      2.00000
    126     -10.7953      2.00000
    127     -10.7600      2.00000
    128     -10.6666      2.00000
    129     -10.6392      2.00000
    130     -10.5578      2.00000
    131     -10.5199      2.00000
    132     -10.4799      2.00000
    133     -10.1704      2.00000
    134     -10.1697      2.00000
    135     -10.1590      2.00000
    136     -10.1584      2.00000
    137     -10.0623      2.00000
    138      -9.9269      2.00000
    139      -9.8133      2.00000
    140      -9.6503      2.00000
    141      -9.6485      2.00000
    142      -9.6373      2.00000
    143      -9.6215      2.00000
    144      -9.5685      2.00000
    145      -9.5251      2.00000
    146      -9.5069      2.00000
    147      -9.3752      2.00000
    148      -9.2402      2.00000
    149      -9.1304      2.00000
    150      -9.0743      2.00000
    151      -9.0741      2.00000
    152      -8.7745      2.00000
    153      -8.6958      2.00000
    154      -8.6499      2.00000
    155      -8.6217      2.00000
    156      -8.5123      2.00000
    157      -8.4089      2.00000
    158      -8.3654      2.00000
    159      -8.3147      2.00000
    160      -8.2959      2.00000
    161      -8.2363      2.00000
    162      -8.2069      2.00000
    163      -8.0741      2.00000
    164      -8.0712      2.00000
    165      -7.9941      2.00000
    166      -7.9844      2.00000
    167      -7.9535      2.00000
    168      -7.9409      2.00000
    169      -7.9008      2.00000
    170      -7.8857      2.00000
    171      -7.8835      2.00000
    172      -7.8401      2.00000
    173      -7.7965      2.00000
    174      -7.7345      2.00000
    175      -7.6885      2.00000
    176      -7.6731      2.00000
    177      -7.6319      2.00000
    178      -7.5152      2.00000
    179      -7.5122      2.00000
    180      -7.4594      2.00000
    181      -7.3773      2.00000
    182      -7.3543      2.00000
    183      -7.3166      2.00000
    184      -7.2713      2.00000
    185      -7.2318      2.00000
    186      -7.2198      2.00000
    187      -7.1945      2.00000
    188      -7.1163      2.00000
    189      -7.1030      2.00000
    190      -7.0333      2.00000
    191      -7.0190      2.00000
    192      -6.9935      2.00000
    193      -6.9433      2.00000
    194      -6.9231      2.00000
    195      -6.8786      2.00000
    196      -6.8306      2.00000
    197      -6.8121      2.00000
    198      -6.7962      2.00000
    199      -6.6648      2.00000
    200      -6.6547      2.00000
    201      -6.6472      2.00000
    202      -6.5747      2.00000
    203      -6.4798      2.00000
    204      -6.4418      2.00000
    205      -6.4124      2.00000
    206      -6.3386      2.00000
    207      -6.3178      2.00000
    208      -6.3163      2.00000
    209      -6.2545      2.00000
    210      -6.2299      2.00000
    211      -6.1897      2.00000
    212      -6.1767      2.00000
    213      -6.1608      2.00000
    214      -6.1449      2.00000
    215      -6.0739      2.00000
    216      -6.0543      2.00000
    217      -5.9798      2.00000
    218      -5.9227      2.00000
    219      -5.8924      2.00000
    220      -5.7895      2.00000
    221      -5.7719      2.00000
    222      -5.7587      2.00000
    223      -5.6952      2.00000
    224      -5.6749      2.00000
    225      -5.6574      2.00000
    226      -5.6019      2.00000
    227      -5.4951      2.00000
    228      -5.4683      2.00000
    229      -5.1795      2.00000
    230      -5.1535      2.00000
    231      -4.9896      2.00000
    232      -4.9495      2.00000
    233      -4.9460      2.00000
    234      -4.9276      2.00000
    235      -4.7521      2.00000
    236      -4.7356      2.00000
    237      -4.6191      2.00000
    238      -4.5618      2.00000
    239      -4.5209      2.00000
    240      -4.5125      2.00000
    241      -4.4780      2.00000
    242      -4.1829      2.00000
    243      -4.1487      2.00000
    244      -4.1426      2.00000
    245      -4.1014      2.00000
    246      -4.0557      2.00000
    247      -3.9582      2.00000
    248      -3.9180      2.00000
    249      -3.8981      2.00000
    250      -3.8700      2.00000
    251      -3.8549      2.00000
    252      -3.8257      2.00000
    253      -3.8135      2.00000
    254      -3.7571      2.00000
    255      -3.7541      2.00000
    256      -3.6955      2.00000
    257      -3.6667      2.00000
    258      -3.6503      2.00000
    259      -3.6502      2.00000
    260      -3.6420      2.00000
    261      -3.5673      2.00000
    262      -3.5667      2.00000
    263      -3.5638      2.00000
    264      -3.5189      2.00000
    265      -3.4972      2.00000
    266      -3.4612      2.00000
    267      -3.3581      2.00000
    268      -3.2782      2.00000
    269      -2.1497      2.00000
    270      -2.1183      2.00000
    271      -2.0886      2.00000
    272      -2.0546      2.00000
    273      -1.9543      2.00000
    274      -1.9390      2.00000
    275      -1.8160      2.00000
    276      -1.7904      1.99993
    277      -1.7892      1.99992
    278      -1.7257      1.96951
    279      -1.7248      1.96748
    280      -1.6850      1.68746
    281      -1.6369      0.72610
    282      -1.0157      0.00000
    283      -0.2377      0.00000
    284       0.1463      0.00000
    285       0.2144      0.00000
    286       0.5321      0.00000
    287       0.6548      0.00000
    288       0.6660      0.00000
    289       0.7281      0.00000
    290       1.0265      0.00000
    291       1.1748      0.00000
    292       1.3863      0.00000
    293       1.5613      0.00000
    294       1.5678      0.00000
    295       1.6524      0.00000
    296       1.8693      0.00000
    297       1.9547      0.00000
    298       2.0239      0.00000
    299       2.0553      0.00000
    300       2.1554      0.00000
    301       2.2366      0.00000
    302       2.2592      0.00000
    303       2.2819      0.00000
    304       2.3551      0.00000
    305       2.4442      0.00000
    306       2.4925      0.00000
    307       2.5613      0.00000
    308       2.6053      0.00000
    309       2.6078      0.00000
    310       2.7073      0.00000
    311       2.7103      0.00000
    312       2.7385      0.00000
    313       2.8072      0.00000
    314       2.8432      0.00000
    315       2.9111      0.00000
    316       2.9726      0.00000
    317       2.9817      0.00000
    318       3.0468      0.00000
    319       3.0506      0.00000
    320       3.0948      0.00000
    321       3.1332      0.00000
    322       3.1920      0.00000
    323       3.2068      0.00000
    324       3.2276      0.00000
    325       3.2699      0.00000
    326       3.3202      0.00000
    327       3.3906      0.00000
    328       3.4500      0.00000
    329       3.4556      0.00000
    330       3.5149      0.00000
    331       3.5477      0.00000
    332       3.5738      0.00000
    333       3.5856      0.00000
    334       3.6072      0.00000
    335       3.6249      0.00000
    336       3.6995      0.00000
    337       3.7066      0.00000
    338       3.7549      0.00000
    339       3.7716      0.00000
    340       3.8106      0.00000
    341       3.8610      0.00000
    342       3.9065      0.00000
    343       3.9118      0.00000
    344       3.9551      0.00000
    345       4.0003      0.00000
    346       4.0378      0.00000
    347       4.0620      0.00000
    348       4.1025      0.00000
    349       4.1443      0.00000
    350       4.1691      0.00000
    351       4.2224      0.00000
    352       4.2472      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0449      2.00000
      2     -31.7887      2.00000
      3     -30.9458      2.00000
      4     -30.9458      2.00000
      5     -30.3676      2.00000
      6     -29.8043      2.00000
      7     -29.6215      2.00000
      8     -29.6199      2.00000
      9     -28.5544      2.00000
     10     -28.5470      2.00000
     11     -28.1783      2.00000
     12     -28.1717      2.00000
     13     -26.2741      2.00000
     14     -26.1156      2.00000
     15     -25.7021      2.00000
     16     -25.6973      2.00000
     17     -25.2673      2.00000
     18     -25.0054      2.00000
     19     -25.0040      2.00000
     20     -24.8060      2.00000
     21     -24.8003      2.00000
     22     -24.7988      2.00000
     23     -24.7664      2.00000
     24     -24.5616      2.00000
     25     -24.5151      2.00000
     26     -24.4686      2.00000
     27     -24.3990      2.00000
     28     -24.3716      2.00000
     29     -24.1732      2.00000
     30     -24.1721      2.00000
     31     -24.1553      2.00000
     32     -24.1543      2.00000
     33     -24.1198      2.00000
     34     -24.1193      2.00000
     35     -24.0077      2.00000
     36     -24.0074      2.00000
     37     -23.9595      2.00000
     38     -23.9565      2.00000
     39     -23.9490      2.00000
     40     -23.9048      2.00000
     41     -23.2001      2.00000
     42     -23.1557      2.00000
     43     -23.1540      2.00000
     44     -22.5783      2.00000
     45     -22.5777      2.00000
     46     -22.4892      2.00000
     47     -22.0712      2.00000
     48     -22.0673      2.00000
     49     -21.7289      2.00000
     50     -21.7266      2.00000
     51     -20.1556      2.00000
     52     -20.1520      2.00000
     53     -20.1458      2.00000
     54     -20.1414      2.00000
     55     -20.0606      2.00000
     56     -20.0599      2.00000
     57     -20.0243      2.00000
     58     -20.0219      2.00000
     59     -19.8184      2.00000
     60     -19.8170      2.00000
     61     -19.5755      2.00000
     62     -19.5671      2.00000
     63     -19.3085      2.00000
     64     -17.6643      2.00000
     65     -17.6443      2.00000
     66     -17.5017      2.00000
     67     -16.6617      2.00000
     68     -15.8290      2.00000
     69     -15.7196      2.00000
     70     -15.6276      2.00000
     71     -15.5848      2.00000
     72     -15.4818      2.00000
     73     -15.3621      2.00000
     74     -15.3098      2.00000
     75     -15.0621      2.00000
     76     -15.0498      2.00000
     77     -14.5530      2.00000
     78     -14.5288      2.00000
     79     -14.4601      2.00000
     80     -14.4467      2.00000
     81     -14.4136      2.00000
     82     -14.4103      2.00000
     83     -14.3003      2.00000
     84     -14.2545      2.00000
     85     -14.1493      2.00000
     86     -14.1040      2.00000
     87     -13.9843      2.00000
     88     -13.9323      2.00000
     89     -13.8936      2.00000
     90     -13.8724      2.00000
     91     -13.8518      2.00000
     92     -13.5397      2.00000
     93     -13.5003      2.00000
     94     -13.3528      2.00000
     95     -13.3427      2.00000
     96     -13.3074      2.00000
     97     -13.2512      2.00000
     98     -13.2252      2.00000
     99     -13.2177      2.00000
    100     -13.1613      2.00000
    101     -13.1365      2.00000
    102     -13.0712      2.00000
    103     -13.0689      2.00000
    104     -13.0565      2.00000
    105     -12.9580      2.00000
    106     -12.9051      2.00000
    107     -12.7022      2.00000
    108     -12.6731      2.00000
    109     -12.4834      2.00000
    110     -12.3847      2.00000
    111     -12.1291      2.00000
    112     -11.9919      2.00000
    113     -11.8569      2.00000
    114     -11.7342      2.00000
    115     -11.7327      2.00000
    116     -11.5871      2.00000
    117     -11.4974      2.00000
    118     -11.4627      2.00000
    119     -11.2895      2.00000
    120     -11.2599      2.00000
    121     -11.2022      2.00000
    122     -11.1193      2.00000
    123     -11.0746      2.00000
    124     -10.9679      2.00000
    125     -10.8323      2.00000
    126     -10.8165      2.00000
    127     -10.7704      2.00000
    128     -10.6576      2.00000
    129     -10.6269      2.00000
    130     -10.4875      2.00000
    131     -10.3700      2.00000
    132     -10.3558      2.00000
    133     -10.1746      2.00000
    134     -10.1646      2.00000
    135     -10.1616      2.00000
    136     -10.1547      2.00000
    137     -10.0559      2.00000
    138     -10.0209      2.00000
    139      -9.9273      2.00000
    140      -9.9044      2.00000
    141      -9.8135      2.00000
    142      -9.6847      2.00000
    143      -9.6484      2.00000
    144      -9.6217      2.00000
    145      -9.6203      2.00000
    146      -9.5132      2.00000
    147      -9.3680      2.00000
    148      -9.0024      2.00000
    149      -8.9870      2.00000
    150      -8.9100      2.00000
    151      -8.8764      2.00000
    152      -8.8292      2.00000
    153      -8.7889      2.00000
    154      -8.6004      2.00000
    155      -8.5132      2.00000
    156      -8.4907      2.00000
    157      -8.4045      2.00000
    158      -8.4030      2.00000
    159      -8.3291      2.00000
    160      -8.2928      2.00000
    161      -8.2531      2.00000
    162      -8.2290      2.00000
    163      -8.1580      2.00000
    164      -8.1230      2.00000
    165      -8.0793      2.00000
    166      -8.0705      2.00000
    167      -7.9711      2.00000
    168      -7.9545      2.00000
    169      -7.9049      2.00000
    170      -7.8774      2.00000
    171      -7.8665      2.00000
    172      -7.7772      2.00000
    173      -7.7607      2.00000
    174      -7.7052      2.00000
    175      -7.6747      2.00000
    176      -7.6446      2.00000
    177      -7.6352      2.00000
    178      -7.5017      2.00000
    179      -7.4403      2.00000
    180      -7.4373      2.00000
    181      -7.4188      2.00000
    182      -7.3883      2.00000
    183      -7.3253      2.00000
    184      -7.2483      2.00000
    185      -7.2415      2.00000
    186      -7.2261      2.00000
    187      -7.2089      2.00000
    188      -7.1225      2.00000
    189      -7.1180      2.00000
    190      -7.0263      2.00000
    191      -7.0175      2.00000
    192      -6.9916      2.00000
    193      -6.9666      2.00000
    194      -6.9599      2.00000
    195      -6.8795      2.00000
    196      -6.8296      2.00000
    197      -6.8034      2.00000
    198      -6.7883      2.00000
    199      -6.6668      2.00000
    200      -6.6572      2.00000
    201      -6.6571      2.00000
    202      -6.5615      2.00000
    203      -6.4798      2.00000
    204      -6.4254      2.00000
    205      -6.3880      2.00000
    206      -6.3841      2.00000
    207      -6.3175      2.00000
    208      -6.2896      2.00000
    209      -6.2865      2.00000
    210      -6.2330      2.00000
    211      -6.1901      2.00000
    212      -6.1547      2.00000
    213      -6.1526      2.00000
    214      -6.1251      2.00000
    215      -6.0718      2.00000
    216      -6.0534      2.00000
    217      -5.9766      2.00000
    218      -5.8961      2.00000
    219      -5.8785      2.00000
    220      -5.8405      2.00000
    221      -5.7898      2.00000
    222      -5.7672      2.00000
    223      -5.6958      2.00000
    224      -5.6700      2.00000
    225      -5.6587      2.00000
    226      -5.6063      2.00000
    227      -5.4573      2.00000
    228      -5.4409      2.00000
    229      -5.1847      2.00000
    230      -5.1535      2.00000
    231      -4.9872      2.00000
    232      -4.9421      2.00000
    233      -4.9321      2.00000
    234      -4.9177      2.00000
    235      -4.7710      2.00000
    236      -4.7351      2.00000
    237      -4.6301      2.00000
    238      -4.6213      2.00000
    239      -4.6049      2.00000
    240      -4.5010      2.00000
    241      -4.4498      2.00000
    242      -4.1818      2.00000
    243      -4.1626      2.00000
    244      -4.1069      2.00000
    245      -4.0598      2.00000
    246      -4.0461      2.00000
    247      -3.9754      2.00000
    248      -3.9410      2.00000
    249      -3.9176      2.00000
    250      -3.8629      2.00000
    251      -3.8366      2.00000
    252      -3.8340      2.00000
    253      -3.8171      2.00000
    254      -3.7539      2.00000
    255      -3.7516      2.00000
    256      -3.7267      2.00000
    257      -3.6699      2.00000
    258      -3.6583      2.00000
    259      -3.6576      2.00000
    260      -3.6358      2.00000
    261      -3.5972      2.00000
    262      -3.5866      2.00000
    263      -3.5573      2.00000
    264      -3.5152      2.00000
    265      -3.4883      2.00000
    266      -3.4612      2.00000
    267      -3.3634      2.00000
    268      -3.2798      2.00000
    269      -2.1462      2.00000
    270      -2.1108      2.00000
    271      -2.0764      2.00000
    272      -2.0590      2.00000
    273      -1.9406      2.00000
    274      -1.9253      2.00000
    275      -1.8156      2.00000
    276      -1.8030      1.99999
    277      -1.7909      1.99994
    278      -1.7307      1.97873
    279      -1.7244      1.96640
    280      -1.6862      1.70454
    281      -1.4084      0.00000
    282      -0.9058      0.00000
    283      -0.3795      0.00000
    284      -0.0937      0.00000
    285      -0.0584      0.00000
    286       0.4085      0.00000
    287       0.6394      0.00000
    288       0.7494      0.00000
    289       1.0746      0.00000
    290       1.1223      0.00000
    291       1.2771      0.00000
    292       1.5094      0.00000
    293       1.5258      0.00000
    294       1.5847      0.00000
    295       1.6994      0.00000
    296       1.7371      0.00000
    297       1.9184      0.00000
    298       1.9826      0.00000
    299       2.1317      0.00000
    300       2.1351      0.00000
    301       2.2471      0.00000
    302       2.2993      0.00000
    303       2.3558      0.00000
    304       2.4473      0.00000
    305       2.4845      0.00000
    306       2.4907      0.00000
    307       2.5841      0.00000
    308       2.6379      0.00000
    309       2.6859      0.00000
    310       2.7602      0.00000
    311       2.7906      0.00000
    312       2.8208      0.00000
    313       2.8357      0.00000
    314       2.9261      0.00000
    315       2.9290      0.00000
    316       2.9867      0.00000
    317       2.9949      0.00000
    318       3.0448      0.00000
    319       3.0544      0.00000
    320       3.0650      0.00000
    321       3.1518      0.00000
    322       3.1679      0.00000
    323       3.2136      0.00000
    324       3.2673      0.00000
    325       3.2771      0.00000
    326       3.3389      0.00000
    327       3.3645      0.00000
    328       3.3882      0.00000
    329       3.3940      0.00000
    330       3.4730      0.00000
    331       3.5209      0.00000
    332       3.5511      0.00000
    333       3.5526      0.00000
    334       3.5829      0.00000
    335       3.6088      0.00000
    336       3.6167      0.00000
    337       3.6475      0.00000
    338       3.6860      0.00000
    339       3.7255      0.00000
    340       3.8221      0.00000
    341       3.8255      0.00000
    342       3.8472      0.00000
    343       3.8629      0.00000
    344       3.8887      0.00000
    345       3.8926      0.00000
    346       3.9599      0.00000
    347       3.9734      0.00000
    348       4.0400      0.00000
    349       4.0466      0.00000
    350       4.0789      0.00000
    351       4.0933      0.00000
    352       4.1857      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.660  -0.238  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.238  -1.903  -0.000  -0.003   0.006  -0.000  -0.003   0.006
 -0.000  -0.000 -17.197  -0.000  -0.000 -16.935  -0.000  -0.000
 -0.002  -0.003  -0.000 -17.211  -0.004  -0.000 -16.948  -0.003
  0.004   0.006  -0.000  -0.004 -17.212  -0.000  -0.003 -16.949
 -0.000  -0.000 -16.935  -0.000  -0.000 -16.670  -0.000  -0.000
 -0.002  -0.003  -0.000 -16.948  -0.003  -0.000 -16.683  -0.003
  0.004   0.006  -0.000  -0.003 -16.949  -0.000  -0.003 -16.683
 -0.000  -0.000   0.005  -0.000  -0.000   0.005  -0.000  -0.000
 -0.000  -0.000  -0.003  -0.000  -0.000  -0.003  -0.000  -0.000
 -0.003  -0.001   0.000  -0.004  -0.003   0.000  -0.004  -0.003
 -0.003  -0.001  -0.000   0.005  -0.002  -0.000   0.005  -0.002
 -0.006  -0.001   0.000   0.000   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.049   0.089   0.000   0.050  -0.091   0.000   0.000   0.002   0.002   0.004
 -0.006   0.214   0.000   0.096  -0.260   0.000  -0.068   0.205   0.000   0.000  -0.009  -0.010  -0.012
  0.000   0.000   3.900   0.000   0.000  -1.802   0.000   0.000  -0.083   0.064   0.000   0.000   0.000
 -0.049   0.096   0.000   2.834  -0.335   0.000  -0.898   0.290   0.000   0.000   0.016  -0.027  -0.045
  0.089  -0.260   0.000  -0.335   2.840   0.000   0.290  -0.908   0.000   0.000   0.039  -0.021  -0.013
  0.000   0.000  -1.802   0.000   0.000   1.719   0.000   0.000   0.066  -0.052   0.000   0.000   0.000
  0.050  -0.068   0.000  -0.898   0.290   0.000   0.970  -0.246   0.000   0.000  -0.008   0.017   0.039
 -0.091   0.205   0.000   0.290  -0.908   0.000  -0.246   0.985   0.000   0.000  -0.030   0.022   0.003
  0.000   0.000  -0.083   0.000   0.000   0.066   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.064   0.000   0.000  -0.052   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.016   0.039   0.000  -0.008  -0.030   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.010   0.000  -0.027  -0.021   0.000   0.017   0.022   0.000   0.000  -0.001   0.003   0.002
  0.004  -0.012   0.000  -0.045  -0.013   0.000   0.039   0.003   0.000   0.000  -0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196553
  Edisp (eV):   -8.18673

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88843.41268 87936.56331-99434.65461     0.00000    -0.00000   363.11492
  Hartree 98017.04372 97765.47248-86049.14316     0.00000    -0.00000   233.73340
  E(xc)   -2500.85763 -2504.67757 -2506.18697     0.00000    -0.00000     0.74818
  Local  ************************177755.91243     0.00000    -0.00000  -552.64195
  n-local  -661.95794  -680.44383  -683.88107    -0.00000    -0.00000    -3.45603
  augment   150.39396   159.45612   161.47125    -0.00000    -0.00000    -1.87008
  Kinetic 10096.69951 10290.82741 10286.57272    -0.00000     0.00000   -39.81271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.31218    -8.29069    -6.71969     0.00000    -0.00000     0.13183
  -------------------------------------------------------------------------------------
  Total     -11.78630     2.20329    -7.98117     0.00000     0.00000    -0.05245
  in kB      -5.12519     0.95808    -3.47055     0.00000     0.00000    -0.02281
  external pressure =       -2.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.218E+03 -.428E-11 0.771E+03   -.215E+03 -.341E-13 -.772E+03   -.231E+01 0.000E+00 0.119E+01   0.228E-01 0.716E-12 -.143E+00
   -.136E+03 0.453E-11 -.340E+02   0.137E+03 -.251E-11 0.316E+02   -.139E+01 0.000E+00 0.248E+01   0.106E-01 -.145E-12 -.187E+00
   0.164E+02 -.284E+02 0.119E+03   -.171E+02 0.276E+02 -.124E+03   0.611E+00 0.678E+00 0.420E+01   -.399E-02 0.243E-01 -.208E+00
   0.164E+02 0.284E+02 0.119E+03   -.171E+02 -.276E+02 -.124E+03   0.611E+00 -.678E+00 0.420E+01   -.399E-02 -.243E-01 -.208E+00
   -.117E+03 0.102E-11 0.817E+02   0.116E+03 -.151E-11 -.841E+02   0.822E+00 0.000E+00 0.249E+01   0.835E-02 -.343E-12 -.123E+00
   0.145E+03 0.382E-12 0.121E+04   -.142E+03 -.628E-12 -.121E+04   -.338E+01 0.000E+00 -.310E+01   0.914E-01 -.467E-12 0.973E-02
   -.141E+03 -.109E+03 0.982E+03   0.141E+03 0.108E+03 -.983E+03   0.378E+00 0.107E+01 0.529E+00   0.114E-01 -.739E-01 -.108E+00
   -.141E+03 0.109E+03 0.982E+03   0.141E+03 -.108E+03 -.983E+03   0.378E+00 -.107E+01 0.529E+00   0.114E-01 0.739E-01 -.108E+00
   0.130E+02 -.190E+02 0.942E+02   -.131E+02 0.188E+02 -.962E+02   0.607E-01 0.189E+00 0.180E+01   -.776E-03 0.203E-02 -.385E-01
   0.130E+02 0.190E+02 0.942E+02   -.131E+02 -.188E+02 -.962E+02   0.607E-01 -.189E+00 0.180E+01   -.776E-03 -.203E-02 -.385E-01
   0.119E+02 0.127E+02 -.188E+03   -.124E+02 -.122E+02 0.188E+03   0.627E+00 -.545E+00 0.155E-01   -.524E-02 0.210E-01 -.284E-01
   0.119E+02 -.127E+02 -.188E+03   -.124E+02 0.122E+02 0.188E+03   0.627E+00 0.545E+00 0.155E-01   -.524E-02 -.210E-01 -.284E-01
   -.861E+01 0.420E-12 -.226E+03   0.828E+01 -.935E-13 0.225E+03   0.551E-01 0.000E+00 0.321E+00   0.407E-02 -.170E-13 -.149E-01
   0.104E+02 -.762E-12 -.252E+03   -.994E+01 0.116E-12 0.249E+03   -.460E+00 0.000E+00 0.338E+01   0.294E-02 -.166E-12 -.424E-01
   0.180E+02 -.152E+02 -.153E+03   -.174E+02 0.151E+02 0.153E+03   -.800E+00 0.284E-01 0.336E+00   0.251E-02 0.103E-01 -.264E-01
   0.180E+02 0.152E+02 -.153E+03   -.174E+02 -.151E+02 0.153E+03   -.800E+00 -.284E-01 0.336E+00   0.251E-02 -.103E-01 -.264E-01
   -.210E+02 0.434E+02 -.306E+03   0.235E+02 -.420E+02 0.299E+03   -.242E+01 -.150E+01 0.639E+01   -.176E-02 0.270E-01 -.801E-01
   -.210E+02 -.434E+02 -.306E+03   0.235E+02 0.420E+02 0.299E+03   -.242E+01 0.150E+01 0.639E+01   -.176E-02 -.270E-01 -.801E-01
   0.317E+00 0.350E+02 -.376E+03   -.478E+00 -.320E+02 0.375E+03   -.684E-01 -.287E+01 0.627E+00   0.106E-01 0.589E-01 -.128E+00
   0.317E+00 -.350E+02 -.376E+03   -.478E+00 0.320E+02 0.375E+03   -.684E-01 0.287E+01 0.627E+00   0.106E-01 -.589E-01 -.128E+00
   0.448E+02 0.307E+02 0.734E+03   -.456E+02 -.288E+02 -.738E+03   0.786E+00 -.174E+01 0.414E+01   -.129E-01 -.720E-03 -.752E-01
   0.448E+02 -.307E+02 0.734E+03   -.456E+02 0.288E+02 -.738E+03   0.786E+00 0.174E+01 0.414E+01   -.129E-01 0.720E-03 -.752E-01
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 -----------------------------------------------------------------------------------------------
   -.162E+02 -.875E-11 -.220E+03   -.107E-12 0.291E-13 0.141E-11   0.162E+02 0.000E+00 0.228E+03   0.249E-01 0.408E-11 -.798E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42340      8.02780      1.47885        -0.024030      0.000000     -0.004241
      4.30734      8.02780      5.39864         0.028414      0.000000     -0.044866
      5.49312     12.93565      4.25969         0.011583     -0.009449      0.023664
      5.49312      3.11995      4.25969         0.011583      0.009449      0.023664
      1.00923      0.00000      4.73542         0.094707      0.000000     -0.070613
      2.07447      0.00000     -0.34410         0.013266      0.000000      0.033487
      3.03151      5.62234      1.09571        -0.018648     -0.027982      0.055155
      3.03151     10.43326      1.09571        -0.018648      0.027982      0.055155
      9.52902     11.86679      2.79749         0.021028     -0.025706     -0.084812
      9.52902      4.18881      2.79749         0.021028      0.025706     -0.084812
      1.14344     11.85512      8.47018         0.082680     -0.057942      0.043302
      1.14344      4.20048      8.47018         0.082680      0.057942      0.043302
      7.68657      0.00000      9.24888        -0.345100      0.000000     -0.076273
      3.19507      8.02780      8.90494        -0.050902      0.000000      0.038067
      5.28691     12.94530      8.00700        -0.138313      0.026890      0.003203
      5.28691      3.11030      8.00700        -0.138313     -0.026890      0.003203
      8.39676     13.47718      7.30332        -0.041311      0.007847     -0.050321
      8.39676      2.57842      7.30332        -0.041311     -0.007847     -0.050321
      3.50313     10.85000      7.56658        -0.213636      0.083824     -0.041463
      3.50313      5.20560      7.56658        -0.213636     -0.083824     -0.041463
      9.43720      5.59820      0.51198        -0.045054      0.162041      0.329744
      9.43720     10.45740      0.51198        -0.045054     -0.162041      0.329744
      4.47236      2.70912      1.20231        -0.144341     -0.002280      0.197092
      4.47236     13.34648      1.20231        -0.144341      0.002280      0.197092
      1.08069      8.02780      5.37359         0.015350      0.000000     -0.055875
      8.23015      8.02780      9.84999         0.068880      0.000000      0.061732
      3.53775     14.35135      7.02679         0.111174     -0.030919      0.111209
      3.53775      1.70425      7.02679         0.111174      0.030919      0.111209
      6.73529      0.00000      4.72622         0.039740      0.000000      0.147650
     -0.16958      0.00000      1.92877        -0.030181      0.000000      0.063184
      5.60137      6.12337      3.59066        -0.005374      0.019192     -0.035936
      5.60137      9.93223      3.59066        -0.005374     -0.019192     -0.035936
      3.37941     11.61223      8.86582         0.040455     -0.071606     -0.020787
      3.37941      4.44337      8.86582         0.040455      0.071606     -0.020787
      8.82857     12.15776      7.94489        -0.018028      0.241048     -0.145353
      8.82857      3.89784      7.94489        -0.018028     -0.241048     -0.145353
      6.95501     13.37643      6.96067         0.044494      0.033135      0.061794
      6.95501      2.67917      6.96067         0.044494     -0.033135      0.061794
      8.53943     14.52122      8.41647         0.092060     -0.247072     -0.132537
      8.53943      1.53438      8.41647         0.092060      0.247072     -0.132537
      3.96459      9.45053      7.85085         0.000053      0.075332      0.013385
      3.96459      6.60507      7.85085         0.000053     -0.075332      0.013385
      2.13020     10.84989      6.97806         0.143361      0.039312      0.049799
      2.13020      5.20571      6.97806         0.143361     -0.039312      0.049799
      9.24431     13.82431      6.18661        -0.053016      0.069033      0.158737
      9.24431      2.23129      6.18661        -0.053016     -0.069033      0.158737
      4.52466     11.47463      6.71322        -0.035972     -0.003434      0.019579
      4.52466      4.58097      6.71322        -0.035972      0.003434      0.019579
      1.32686      8.02780      8.31242         0.169131      0.000000      0.228562
      8.38134     10.88501      4.36252        -0.072260     -0.054415      0.014846
      8.38134      5.17059      4.36252        -0.072260      0.054415      0.014846
      1.44639     13.77260      9.10349         0.056998     -0.088880     -0.050640
      1.44639      2.28300      9.10349         0.056998      0.088880     -0.050640
      6.42753     11.33625      8.89169         0.081675      0.115810      0.086352
      6.42753      4.71935      8.89169         0.081675     -0.115810      0.086352
      1.58200     10.98445      3.91247         0.074564      0.153527      0.105271
      1.58200      5.07115      3.91247         0.074564     -0.153527      0.105271
      2.91699      8.02780      2.34899         0.049382      0.000000     -0.001142
      4.83502      3.90355      0.43133         0.013717      0.017038     -0.059466
      4.83502     12.15205      0.43133         0.013717     -0.017038     -0.059466
      0.09621      4.11954      0.76844         0.039599     -0.012230     -0.130142
      0.09621     11.93606      0.76844         0.039599      0.012230     -0.130142
      0.88994      6.17418     -0.32750         0.007672     -0.049059     -0.020838
      0.88994      9.88142     -0.32750         0.007672      0.049059     -0.020838
      8.09026      5.85212     -0.00737        -0.029763     -0.066470     -0.076625
      8.09026     10.20348     -0.00737        -0.029763      0.066470     -0.076625
      3.70271      1.74141      0.40789         0.014591     -0.045061      0.093108
      3.70271     14.31419      0.40789         0.014591      0.045061      0.093108
      5.69013      2.08843      1.81695         0.051530     -0.076791      0.016865
      5.69013     13.96717      1.81695         0.051530      0.076791      0.016865
      9.52377      6.16102      1.96146        -0.019477     -0.097870     -0.184493
      9.52377      9.89458      1.96146        -0.019477      0.097870     -0.184493
      3.59502      3.15255      2.41068        -0.006769     -0.026000     -0.062563
      3.59502     12.90305      2.41068        -0.006769      0.026000     -0.062563
      4.66708      8.02780     10.37368         0.045051      0.000000     -0.051752
      6.30973      0.00000     10.67581         0.175373      0.000000      0.575672
     -0.44841      0.00000     10.80876        -0.104407      0.000000     -0.140335
      1.23761      2.51508      3.08855         0.109342     -0.003064      0.017967
      1.23761     13.54052      3.08855         0.109342      0.003064      0.017967
      5.50858     13.69621      9.90388         0.115068     -0.147775      0.038978
      5.50858      2.35939      9.90388         0.115068      0.147775      0.038978
      0.65885     10.59909     10.01312        -0.148372     -0.092117     -0.012803
      0.65885      5.45651     10.01312        -0.148372      0.092117     -0.012803
      7.97588      2.77211      2.80459         0.088769      0.021789      0.076189
      7.97588     13.28349      2.80459         0.088769     -0.021789      0.076189
      5.89244      0.00000      8.13416         0.077359      0.000000      0.003380
      1.21399      8.02780      7.29077        -0.081135      0.000000     -0.217715
      0.42547      8.02780      8.72105        -0.068011      0.000000      0.044504
      7.45258     10.62935      4.06766         0.087157      0.023255      0.011440
      7.45258      5.42625      4.06766         0.087157     -0.023255      0.011440
      8.82803     10.01512      4.38554         0.007653      0.035004      0.044142
      8.82803      6.04048      4.38554         0.007653     -0.035004      0.044142
      2.18984     14.10887      8.51268         0.021880      0.035405      0.004868
      2.18984      1.94673      8.51268         0.021880     -0.035405      0.004868
      0.62878     14.28156      8.86295        -0.069640     -0.020631      0.030844
      0.62878      1.77404      8.86295        -0.069640      0.020631      0.030844
      7.34451     11.38491      8.50772        -0.002183     -0.000072      0.060292
      7.34451      4.67069      8.50772        -0.002183      0.000072      0.060292
      6.11637     10.42333      8.78217        -0.033997     -0.115296     -0.068988
      6.11637      5.63227      8.78217        -0.033997      0.115296     -0.068988
      1.44095     10.13629      4.38543         0.005589     -0.062600     -0.000485
      1.44095      5.91931      4.38543         0.005589      0.062600     -0.000485
      1.98808     11.59320      4.55604        -0.004801     -0.105231     -0.079570
      1.98808      4.46240      4.55604        -0.004801      0.105231     -0.079570
      2.16577      8.02780      2.97264         0.012314      0.000000     -0.053438
      3.75219      8.02780      2.85252         0.008703      0.000000     -0.016384
      4.62967      8.02780     11.34842        -0.065127      0.000000     -0.001109
      5.63124      8.02780     10.13594        -0.024056      0.000000      0.005796
      5.09748      0.00000      8.70131         0.007650      0.000000     -0.201734
     -0.70205      0.00000     11.74132        -0.062934      0.000000      0.181976
      6.47380      0.00000     11.63966        -0.169597      0.000000     -0.439848
      0.51981      0.00000     10.78625         0.257791      0.000000     -0.126402
      2.21624      2.70195      2.74348        -0.101914      0.125046     -0.020861
      2.21624     13.35365      2.74348        -0.101914     -0.125046     -0.020861
      0.90010      1.79881      2.49829        -0.037960     -0.032973     -0.016300
      0.90010     14.25679      2.49829        -0.037960      0.032973     -0.016300
      6.04116     13.02285     10.36782        -0.130722      0.034068      0.020072
      6.04116      3.03275     10.36782        -0.130722     -0.034068      0.020072
      5.75676     14.60636     10.29019        -0.009736      0.046048     -0.060603
      5.75676      1.44924     10.29019        -0.009736     -0.046048     -0.060603
     -0.03477      9.88017     10.03382         0.040822      0.055996     -0.093683
     -0.03477      6.17543     10.03382         0.040822     -0.055996     -0.093683
      1.25690     10.43454     10.76241         0.023727      0.019263      0.030938
      1.25690      5.62106     10.76241         0.023727     -0.019263      0.030938
      8.35387      1.87483      2.66012         0.032702     -0.065794     -0.061767
      8.35387     14.18077      2.66012         0.032702      0.065794     -0.061767
      7.16988      2.73687      2.19428        -0.105719     -0.028521     -0.065009
      7.16988     13.31873      2.19428        -0.105719      0.028521     -0.065009
      7.37607      0.00000      5.84855        -0.060329      0.000000     -0.239404
      5.51368      0.00000      7.22662         0.156819      0.000000      0.071541
 -----------------------------------------------------------------------------------
    total drift:                                0.001204     -0.000000      0.020705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.9435562258 eV

  energy  without entropy=     -670.9083818013  energy(sigma->0) =     -670.92596901
 
 d Force = 0.1843142E-01[-0.740E-03, 0.376E-01]  d Energy = 0.1846285E-01-0.314E-04
 d Force =-0.1338169E+02[-0.131E+02,-0.136E+02]  d Ewald  =-0.1338158E+02-0.109E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3039264E-02  (-0.1824896E+01)
 number of electron     559.9999991 magnetization 
 augmentation part       34.6426573 magnetization 

  free energy =  -0.662759800586E+03  energy without entropy=  -0.662727419705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4918369E-01  (-0.5444987E-01)
 number of electron     559.9999991 magnetization 
 augmentation part       34.5963911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4519
  0.4519

  free energy =  -0.662808984278E+03  energy without entropy=  -0.662770558865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.1904426E-03  (-0.4608289E-01)
 number of electron     559.9999991 magnetization 
 augmentation part       34.6578561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5775
  0.8760  0.2791

  free energy =  -0.662809174720E+03  energy without entropy=  -0.662780787888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.8877731E-02  (-0.1223323E-02)
 number of electron     559.9999991 magnetization 
 augmentation part       34.6471333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9730
  0.3133  0.9626  1.6430

  free energy =  -0.662800296989E+03  energy without entropy=  -0.662770233770E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3488966E-02  (-0.1189087E-01)
 number of electron     559.9999991 magnetization 
 augmentation part       34.6247932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8974
  1.8587  1.0052  0.3629  0.3629

  free energy =  -0.662803785955E+03  energy without entropy=  -0.662770029670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4855378E-02  (-0.3505362E-02)
 number of electron     559.9999991 magnetization 
 augmentation part       34.6019881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8429
  2.0464  1.0215  0.6150  0.3398  0.1917

  free energy =  -0.662798930577E+03  energy without entropy=  -0.662758091892E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1187159E-02  (-0.1237595E-02)
 number of electron     559.9999991 magnetization 
 augmentation part       34.6500556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8739
  2.3174  0.8410  0.7834  0.7834  0.3432  0.1747

  free energy =  -0.662797743417E+03  energy without entropy=  -0.662768171365E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.9274964E-04  (-0.6990891E-03)
 number of electron     559.9999991 magnetization 
 augmentation part       34.6500556 magnetization 

  free energy =  -0.662797650667E+03  energy without entropy=  -0.662762324150E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0782       2 -39.0560       3 -38.1964       4 -38.1964       5 -39.3543
       6 -37.6615       7 -36.8753       8 -36.8753       9 -41.5207      10 -41.5207
      11 -44.8388      12 -44.8388      13 -44.4558      14 -45.1105      15 -44.4303
      16 -44.4303      17 -99.8590      18 -99.8590      19-100.0788      20-100.0788
      21 -95.7457      22 -95.7457      23 -95.8366      24 -95.8366      25 -97.1235
      26 -98.2250      27 -97.9442      28 -97.9442      29 -99.2061      30 -96.0386
      31 -95.8183      32 -95.8183      33 -79.5916      34 -79.5916      35 -79.6514
      36 -79.6514      37 -79.5573      38 -79.5573      39 -79.7211      40 -79.7211
      41 -79.9968      42 -79.9968      43 -79.6366      44 -79.6366      45 -78.9989
      46 -78.9989      47 -79.5261      48 -79.5261      49 -79.9861      50 -77.9400
      51 -77.9400      52 -80.1657      53 -80.1657      54 -80.2565      55 -80.2565
      56 -78.4686      57 -78.4686      58 -77.7905      59 -75.2357      60 -75.2357
      61 -75.5745      62 -75.5745      63 -75.3327      64 -75.3327      65 -75.3157
      66 -75.3157      67 -75.4467      68 -75.4467      69 -75.5742      70 -75.5742
      71 -75.5175      72 -75.5175      73 -75.7415      74 -75.7415      75 -81.6221
      76 -79.2478      77 -81.5446      78 -77.2465      79 -77.2465      80 -80.2154
      81 -80.2154      82 -81.1683      83 -81.1683      84 -77.3889      85 -77.3889
      86 -80.5268      87 -42.3532      88 -43.4089      89 -40.9989      90 -40.9989
      91 -41.8863      92 -41.8863      93 -43.1407      94 -43.1407      95 -43.6146
      96 -43.6146      97 -43.4334      98 -43.4334      99 -44.1658     100 -44.1658
     101 -42.0394     102 -42.0394     103 -42.3937     104 -42.3937     105 -41.6714
     106 -41.8209     107 -45.3138     108 -44.7939     109 -44.2857     110 -45.4826
     111 -43.9434     112 -45.3113     113 -39.5558     114 -39.5558     115 -40.9814
     116 -40.9814     117 -44.2351     118 -44.2351     119 -42.9971     120 -42.9971
     121 -44.1778     122 -44.1778     123 -45.0587     124 -45.0587     125 -41.0554
     126 -41.0554     127 -40.1878     128 -40.1878     129 -42.8765     130 -43.9168
 
 
 
 E-fermi :  -1.6431     XC(G=0):  -4.2068     alpha+bet : -3.1975

 Fermi energy:        -1.6430994880

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0505      2.00000
      2     -31.7954      2.00000
      3     -30.9312      2.00000
      4     -30.9312      2.00000
      5     -30.3808      2.00000
      6     -29.7979      2.00000
      7     -29.6181      2.00000
      8     -29.6165      2.00000
      9     -28.5742      2.00000
     10     -28.5671      2.00000
     11     -28.2097      2.00000
     12     -28.2029      2.00000
     13     -26.2247      2.00000
     14     -26.1348      2.00000
     15     -25.7258      2.00000
     16     -25.7210      2.00000
     17     -25.2539      2.00000
     18     -24.9851      2.00000
     19     -24.9820      2.00000
     20     -24.8070      2.00000
     21     -24.7963      2.00000
     22     -24.7815      2.00000
     23     -24.7508      2.00000
     24     -24.5742      2.00000
     25     -24.5326      2.00000
     26     -24.4651      2.00000
     27     -24.3985      2.00000
     28     -24.3589      2.00000
     29     -24.1740      2.00000
     30     -24.1728      2.00000
     31     -24.1469      2.00000
     32     -24.1461      2.00000
     33     -24.1070      2.00000
     34     -24.1066      2.00000
     35     -24.0308      2.00000
     36     -24.0304      2.00000
     37     -23.9854      2.00000
     38     -23.9684      2.00000
     39     -23.9641      2.00000
     40     -23.9338      2.00000
     41     -23.2356      2.00000
     42     -23.1684      2.00000
     43     -23.1667      2.00000
     44     -22.5795      2.00000
     45     -22.5791      2.00000
     46     -22.5004      2.00000
     47     -22.0220      2.00000
     48     -22.0180      2.00000
     49     -21.7425      2.00000
     50     -21.7402      2.00000
     51     -20.1468      2.00000
     52     -20.1431      2.00000
     53     -20.1398      2.00000
     54     -20.1349      2.00000
     55     -20.0388      2.00000
     56     -20.0383      2.00000
     57     -19.9940      2.00000
     58     -19.9920      2.00000
     59     -19.8480      2.00000
     60     -19.8468      2.00000
     61     -19.5957      2.00000
     62     -19.5874      2.00000
     63     -19.3249      2.00000
     64     -17.6691      2.00000
     65     -17.6487      2.00000
     66     -17.5060      2.00000
     67     -16.6881      2.00000
     68     -15.8210      2.00000
     69     -15.7209      2.00000
     70     -15.6300      2.00000
     71     -15.5901      2.00000
     72     -15.4869      2.00000
     73     -15.3685      2.00000
     74     -15.3192      2.00000
     75     -15.0665      2.00000
     76     -15.0557      2.00000
     77     -14.5459      2.00000
     78     -14.5174      2.00000
     79     -14.4450      2.00000
     80     -14.4331      2.00000
     81     -14.3983      2.00000
     82     -14.3947      2.00000
     83     -14.2739      2.00000
     84     -14.2509      2.00000
     85     -14.1350      2.00000
     86     -14.0469      2.00000
     87     -13.9688      2.00000
     88     -13.9447      2.00000
     89     -13.9165      2.00000
     90     -13.8853      2.00000
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    324       3.2839      0.00000
    325       3.2894      0.00000
    326       3.3505      0.00000
    327       3.3892      0.00000
    328       3.3966      0.00000
    329       3.4134      0.00000
    330       3.4754      0.00000
    331       3.5254      0.00000
    332       3.5591      0.00000
    333       3.5629      0.00000
    334       3.5866      0.00000
    335       3.6225      0.00000
    336       3.6298      0.00000
    337       3.6518      0.00000
    338       3.7015      0.00000
    339       3.7299      0.00000
    340       3.8345      0.00000
    341       3.8433      0.00000
    342       3.8657      0.00000
    343       3.8810      0.00000
    344       3.8917      0.00000
    345       3.9066      0.00000
    346       3.9772      0.00000
    347       3.9843      0.00000
    348       4.0376      0.00000
    349       4.0474      0.00000
    350       4.0890      0.00000
    351       4.0981      0.00000
    352       4.1912      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.660  -0.236  -0.000  -0.002   0.004  -0.000  -0.002   0.003
 -0.236  -1.904  -0.000  -0.003   0.006  -0.000  -0.003   0.006
 -0.000  -0.000 -17.195  -0.000  -0.000 -16.933  -0.000  -0.000
 -0.002  -0.003  -0.000 -17.209  -0.004  -0.000 -16.947  -0.003
  0.004   0.006  -0.000  -0.004 -17.210  -0.000  -0.003 -16.947
 -0.000  -0.000 -16.933  -0.000  -0.000 -16.668  -0.000  -0.000
 -0.002  -0.003  -0.000 -16.947  -0.003  -0.000 -16.681  -0.003
  0.003   0.006  -0.000  -0.003 -16.947  -0.000  -0.003 -16.682
 -0.000  -0.000   0.005   0.000  -0.000   0.005   0.000  -0.000
 -0.000  -0.000  -0.003  -0.000   0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.000  -0.004  -0.003   0.000  -0.004  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.005  -0.002
 -0.006  -0.001   0.000   0.000   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.049   0.089   0.000   0.050  -0.091   0.000   0.000   0.002   0.002   0.004
 -0.006   0.214   0.000   0.098  -0.263   0.000  -0.070   0.208   0.000   0.000  -0.009  -0.010  -0.012
  0.000   0.000   3.913   0.000   0.000  -1.814   0.000   0.000  -0.083   0.065   0.000   0.000   0.000
 -0.049   0.098   0.000   2.837  -0.331   0.000  -0.900   0.286   0.000   0.000   0.016  -0.027  -0.045
  0.089  -0.263   0.000  -0.331   2.836   0.000   0.286  -0.906   0.000   0.000   0.039  -0.021  -0.012
  0.000   0.000  -1.814   0.000   0.000   1.730   0.000   0.000   0.067  -0.053   0.000   0.000   0.000
  0.050  -0.070   0.000  -0.900   0.286   0.000   0.973  -0.243   0.000   0.000  -0.008   0.017   0.039
 -0.091   0.208   0.000   0.286  -0.906   0.000  -0.243   0.984   0.000   0.000  -0.030   0.021   0.002
  0.000   0.000  -0.083   0.000   0.000   0.067   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.065   0.000   0.000  -0.053   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.016   0.039   0.000  -0.008  -0.030   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.010   0.000  -0.027  -0.021   0.000   0.017   0.021   0.000   0.000  -0.001   0.003   0.002
  0.004  -0.012   0.000  -0.045  -0.012   0.000   0.039   0.002   0.000   0.000  -0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196532
  Edisp (eV):   -8.18409

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88855.34741 87960.55097-99446.03109    -0.00000    -0.00000   368.98995
  Hartree 98024.47161 97780.84206-86052.64684     0.00000    -0.00000   235.54362
  E(xc)   -2501.05016 -2504.87464 -2506.40377     0.00000    -0.00000     0.75625
  Local  ************************177770.28597    -0.00000     0.00000  -558.85399
  n-local  -662.16747  -680.27937  -683.80417    -0.00000     0.00000    -3.35021
  augment   150.48567   159.46419   161.53431     0.00000     0.00000    -1.93536
  Kinetic 10097.59725 10291.03462 10288.03695    -0.00000     0.00000   -41.00231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.31252    -8.26830    -6.72461     0.00000    -0.00000     0.12503
  -------------------------------------------------------------------------------------
  Total     -11.40902     2.35052    -7.10533     0.00000     0.00000     0.27299
  in kB      -4.96113     1.02211    -3.08970     0.00000     0.00000     0.11871
  external pressure =       -2.34 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.219E+03 -.626E-11 0.773E+03   -.216E+03 0.256E-11 -.774E+03   -.232E+01 0.000E+00 0.119E+01   -.994E-01 -.277E-13 -.413E-02
   -.136E+03 0.153E-11 -.339E+02   0.137E+03 0.171E-12 0.315E+02   -.140E+01 0.000E+00 0.248E+01   0.148E-02 -.752E-12 -.231E+00
   0.153E+02 -.271E+02 0.119E+03   -.159E+02 0.263E+02 -.123E+03   0.602E+00 0.670E+00 0.421E+01   -.312E-01 0.103E+00 -.353E+00
   0.153E+02 0.271E+02 0.119E+03   -.159E+02 -.263E+02 -.123E+03   0.602E+00 -.670E+00 0.421E+01   -.312E-01 -.103E+00 -.353E+00
   -.117E+03 -.394E-11 0.821E+02   0.117E+03 0.690E-12 -.845E+02   0.824E+00 0.000E+00 0.245E+01   0.419E-01 0.325E-12 -.201E+00
   0.144E+03 -.489E-12 0.122E+04   -.141E+03 0.253E-11 -.121E+04   -.337E+01 0.000E+00 -.314E+01   0.284E+00 0.245E-12 0.130E+00
   -.142E+03 -.108E+03 0.982E+03   0.141E+03 0.107E+03 -.982E+03   0.368E+00 0.106E+01 0.559E+00   0.222E+00 -.276E+00 -.418E-01
   -.142E+03 0.108E+03 0.982E+03   0.141E+03 -.107E+03 -.982E+03   0.368E+00 -.106E+01 0.559E+00   0.222E+00 0.276E+00 -.418E-01
   0.131E+02 -.188E+02 0.942E+02   -.132E+02 0.185E+02 -.962E+02   0.757E-01 0.151E+00 0.182E+01   0.138E-02 0.287E-01 -.166E-01
   0.131E+02 0.188E+02 0.942E+02   -.132E+02 -.185E+02 -.962E+02   0.757E-01 -.151E+00 0.182E+01   0.138E-02 -.287E-01 -.166E-01
   0.122E+02 0.133E+02 -.188E+03   -.127E+02 -.127E+02 0.188E+03   0.588E+00 -.595E+00 0.162E-01   -.397E-02 0.292E-01 -.404E-01
   0.122E+02 -.133E+02 -.188E+03   -.127E+02 0.127E+02 0.188E+03   0.588E+00 0.595E+00 0.162E-01   -.397E-02 -.292E-01 -.404E-01
   -.857E+01 0.320E-12 -.226E+03   0.823E+01 -.498E-15 0.226E+03   0.529E-01 0.000E+00 0.388E+00   0.250E-02 0.803E-15 -.242E-01
   0.102E+02 -.266E-12 -.252E+03   -.976E+01 0.685E-14 0.249E+03   -.414E+00 0.000E+00 0.335E+01   0.115E-02 -.162E-13 -.559E-01
   0.179E+02 -.151E+02 -.153E+03   -.173E+02 0.150E+02 0.153E+03   -.755E+00 0.593E-01 0.347E+00   0.342E-03 0.184E-01 -.388E-01
   0.179E+02 0.151E+02 -.153E+03   -.173E+02 -.150E+02 0.153E+03   -.755E+00 -.593E-01 0.347E+00   0.342E-03 -.184E-01 -.388E-01
   -.223E+02 0.447E+02 -.306E+03   0.246E+02 -.432E+02 0.300E+03   -.239E+01 -.163E+01 0.645E+01   -.112E-02 0.452E-01 -.116E+00
   -.223E+02 -.447E+02 -.306E+03   0.246E+02 0.432E+02 0.300E+03   -.239E+01 0.163E+01 0.645E+01   -.112E-02 -.452E-01 -.116E+00
   -.230E+00 0.362E+02 -.377E+03   0.863E-01 -.332E+02 0.376E+03   0.707E-01 -.291E+01 0.638E+00   0.392E-02 0.906E-01 -.173E+00
   -.230E+00 -.362E+02 -.377E+03   0.863E-01 0.332E+02 0.376E+03   0.707E-01 0.291E+01 0.638E+00   0.392E-02 -.906E-01 -.173E+00
   0.445E+02 0.313E+02 0.735E+03   -.454E+02 -.293E+02 -.738E+03   0.824E+00 -.175E+01 0.399E+01   0.728E-02 -.105E+00 0.740E-01
   0.445E+02 -.313E+02 0.735E+03   -.454E+02 0.293E+02 -.738E+03   0.824E+00 0.175E+01 0.399E+01   0.728E-02 0.105E+00 0.740E-01
   -.417E+02 0.605E+02 0.642E+03   0.427E+02 -.596E+02 -.646E+03   -.982E+00 -.738E+00 0.467E+01   0.569E-01 -.702E-01 -.266E+00
   -.417E+02 -.605E+02 0.642E+03   0.427E+02 0.596E+02 -.646E+03   -.982E+00 0.738E+00 0.467E+01   0.569E-01 0.702E-01 -.266E+00
   0.138E+03 -.160E-11 -.600E+02   -.138E+03 0.302E-12 0.595E+02   0.570E+00 0.000E+00 0.616E+00   0.478E-02 -.365E-12 -.164E+00
   0.691E+02 -.166E-11 -.795E+03   -.698E+02 0.258E-13 0.795E+03   0.695E+00 0.000E+00 -.150E+00   -.700E-02 0.899E-12 -.901E-01
   0.556E+02 -.978E+02 -.270E+03   -.561E+02 0.985E+02 0.268E+03   0.581E+00 -.806E+00 0.146E+01   0.180E-02 0.403E-01 -.148E+00
   0.556E+02 0.978E+02 -.270E+03   -.561E+02 -.985E+02 0.268E+03   0.581E+00 0.806E+00 0.146E+01   0.180E-02 -.403E-01 -.148E+00
   0.773E+02 -.500E-11 0.195E+03   -.795E+02 0.303E-12 -.200E+03   0.213E+01 0.000E+00 0.511E+01   -.543E-01 0.234E-12 -.202E+00
   0.709E+02 0.191E-11 0.692E+03   -.716E+02 0.333E-11 -.693E+03   0.738E+00 0.000E+00 0.114E+01   -.793E-02 0.300E-12 -.101E+00
   -.342E+02 -.710E+02 0.271E+03   0.338E+02 0.711E+02 -.272E+03   0.434E+00 0.179E-01 0.680E+00   -.199E-01 -.953E-01 -.160E+00
   -.342E+02 0.710E+02 0.271E+03   0.338E+02 -.711E+02 -.272E+03   0.434E+00 -.179E-01 0.680E+00   -.199E-01 0.953E-01 -.160E+00
   0.168E+02 -.924E+02 -.876E+03   -.174E+02 0.113E+03 0.915E+03   0.586E+00 -.206E+02 -.393E+02   0.142E-01 0.122E+00 -.134E+00
   0.168E+02 0.924E+02 -.876E+03   -.174E+02 -.113E+03 0.915E+03   0.586E+00 0.206E+02 -.393E+02   0.142E-01 -.122E+00 -.134E+00
   -.695E+02 0.300E+03 -.513E+03   0.746E+02 -.334E+03 0.526E+03   -.503E+01 0.348E+02 -.130E+02   -.151E-01 0.750E-01 -.130E+00
   -.695E+02 -.300E+03 -.513E+03   0.746E+02 0.334E+03 0.526E+03   -.503E+01 -.348E+02 -.130E+02   -.151E-01 -.750E-01 -.130E+00
   0.213E+03 0.410E+02 -.167E+03   -.251E+03 -.421E+02 0.149E+03   0.380E+02 0.105E+01 0.174E+02   0.895E-02 0.595E-01 -.118E+00
   0.213E+03 -.410E+02 -.167E+03   -.251E+03 0.421E+02 0.149E+03   0.380E+02 -.105E+01 0.174E+02   0.895E-02 -.595E-01 -.118E+00
   -.584E+02 -.122E+03 -.673E+03   0.645E+02 0.142E+03 0.698E+03   -.593E+01 -.208E+02 -.255E+02   -.275E-02 0.233E-01 -.993E-01
   -.584E+02 0.122E+03 -.673E+03   0.645E+02 -.142E+03 0.698E+03   -.593E+01 0.208E+02 -.255E+02   -.275E-02 -.233E-01 -.993E-01
   -.140E+03 0.223E+03 -.489E+03   0.159E+03 -.256E+03 0.492E+03   -.190E+02 0.339E+02 -.203E+01   0.318E-01 0.762E-01 -.230E+00
   -.140E+03 -.223E+03 -.489E+03   0.159E+03 0.256E+03 0.492E+03   -.190E+02 -.339E+02 -.203E+01   0.318E-01 -.762E-01 -.230E+00
   0.255E+03 0.236E+02 -.163E+03   -.294E+03 -.286E+02 0.137E+03   0.387E+02 0.494E+01 0.259E+02   0.393E-02 0.754E-01 -.167E+00
   0.255E+03 -.236E+02 -.163E+03   -.294E+03 0.286E+02 0.137E+03   0.387E+02 -.494E+01 0.259E+02   0.393E-02 -.754E-01 -.167E+00
   -.184E+03 -.479E+02 0.721E+02   0.214E+03 0.588E+02 -.114E+03   -.301E+02 -.109E+02 0.422E+02   -.135E-01 0.505E-01 -.116E+00
   -.184E+03 0.479E+02 0.721E+02   0.214E+03 -.588E+02 -.114E+03   -.301E+02 0.109E+02 0.422E+02   -.135E-01 -.505E-01 -.116E+00
   -.174E+03 -.471E+02 -.568E+02   0.205E+03 0.623E+02 0.233E+02   -.313E+02 -.152E+02 0.336E+02   -.429E-02 0.751E-01 -.148E+00
   -.174E+03 0.471E+02 -.568E+02   0.205E+03 -.623E+02 0.233E+02   -.313E+02 0.152E+02 0.336E+02   -.429E-02 -.751E-01 -.148E+00
   0.798E+02 0.145E-11 -.546E+03   -.569E+02 -.102E-14 0.556E+03   -.227E+02 0.000E+00 -.928E+01   -.871E-01 -.210E-13 -.266E+00
   0.329E+02 0.421E+02 -.254E+01   -.232E+02 -.495E+01 0.152E+02   -.975E+01 -.373E+02 -.125E+02   -.177E-01 0.496E-01 -.105E+00
   0.329E+02 -.421E+02 -.254E+01   -.232E+02 0.495E+01 0.152E+02   -.975E+01 0.373E+02 -.125E+02   -.177E-01 -.496E-01 -.105E+00
   -.787E+02 -.189E+02 -.747E+03   0.851E+02 -.865E+00 0.777E+03   -.639E+01 0.197E+02 -.302E+02   0.268E-02 0.450E-01 -.795E-01
   -.787E+02 0.189E+02 -.747E+03   0.851E+02 0.865E+00 0.777E+03   -.639E+01 -.197E+02 -.302E+02   0.268E-02 -.450E-01 -.795E-01
   -.323E+02 0.126E+03 -.692E+03   0.171E+02 -.979E+02 0.712E+03   0.153E+02 -.281E+02 -.196E+02   0.276E-01 0.102E+00 -.110E+00
   -.323E+02 -.126E+03 -.692E+03   0.171E+02 0.979E+02 0.712E+03   0.153E+02 0.281E+02 -.196E+02   0.276E-01 -.102E+00 -.110E+00
   -.212E+02 0.200E+02 0.147E+03   0.155E+02 -.146E+02 -.188E+03   0.562E+01 -.546E+01 0.409E+02   0.365E-01 0.738E-01 -.102E+00
   -.212E+02 -.200E+02 0.147E+03   0.155E+02 0.146E+02 -.188E+03   0.562E+01 0.546E+01 0.409E+02   0.365E-01 -.738E-01 -.102E+00
   -.599E+02 0.115E-11 0.466E+03   0.558E+02 0.907E-12 -.510E+03   0.402E+01 0.000E+00 0.441E+02   0.549E-01 -.248E-12 -.518E-01
   -.145E+03 -.195E+03 0.913E+03   0.160E+03 0.233E+03 -.941E+03   -.148E+02 -.374E+02 0.271E+02   -.619E-01 -.267E+00 0.774E-01
   -.145E+03 0.195E+03 0.913E+03   0.160E+03 -.233E+03 -.941E+03   -.148E+02 0.374E+02 0.271E+02   -.619E-01 0.267E+00 0.774E-01
   0.502E+01 0.321E+03 0.721E+03   0.199E+01 -.362E+03 -.724E+03   -.703E+01 0.414E+02 0.266E+01   0.334E-01 -.167E+00 0.363E-02
   0.502E+01 -.321E+03 0.721E+03   0.199E+01 0.362E+03 -.724E+03   -.703E+01 -.414E+02 0.266E+01   0.334E-01 0.167E+00 0.363E-02
   -.182E+03 -.105E+03 0.990E+03   0.214E+03 0.126E+03 -.102E+04   -.327E+02 -.205E+02 0.300E+02   0.983E-01 -.604E-01 0.768E-03
   -.182E+03 0.105E+03 0.990E+03   0.214E+03 -.126E+03 -.102E+04   -.327E+02 0.205E+02 0.300E+02   0.983E-01 0.604E-01 0.768E-03
   0.315E+03 0.303E+01 0.890E+03   -.360E+03 0.333E+01 -.910E+03   0.447E+02 -.632E+01 0.195E+02   -.118E+00 -.895E-01 0.131E-02
   0.315E+03 -.303E+01 0.890E+03   -.360E+03 -.333E+01 -.910E+03   0.447E+02 0.632E+01 0.195E+02   -.118E+00 0.895E-01 0.131E-02
   0.765E+02 0.180E+03 0.857E+03   -.990E+02 -.211E+03 -.883E+03   0.224E+02 0.301E+02 0.257E+02   0.134E+00 0.317E-01 0.778E-01
   0.765E+02 -.180E+03 0.857E+03   -.990E+02 0.211E+03 -.883E+03   0.224E+02 -.301E+02 0.257E+02   0.134E+00 -.317E-01 0.778E-01
   -.211E+03 0.209E+03 0.503E+03   0.244E+03 -.232E+03 -.489E+03   -.325E+02 0.225E+02 -.140E+02   -.193E+00 -.731E-02 -.194E+00
   -.211E+03 -.209E+03 0.503E+03   0.244E+03 0.232E+03 -.489E+03   -.325E+02 -.225E+02 -.140E+02   -.193E+00 0.731E-02 -.194E+00
   0.227E+02 -.132E+03 0.254E+03   -.201E+02 0.151E+03 -.222E+03   -.272E+01 -.195E+02 -.323E+02   0.813E-03 -.400E-01 0.384E-01
   0.227E+02 0.132E+03 0.254E+03   -.201E+02 -.151E+03 -.222E+03   -.272E+01 0.195E+02 -.323E+02   0.813E-03 0.400E-01 0.384E-01
   0.920E+02 -.106E+02 0.243E+03   -.108E+03 0.240E+02 -.215E+03   0.157E+02 -.134E+02 -.274E+02   0.158E+00 -.131E+00 -.298E+00
   0.920E+02 0.106E+02 0.243E+03   -.108E+03 -.240E+02 -.215E+03   0.157E+02 0.134E+02 -.274E+02   0.158E+00 0.131E+00 -.298E+00
   -.117E+02 0.793E-12 -.790E+03   -.138E+02 0.798E-14 0.767E+03   0.254E+02 0.000E+00 0.228E+02   0.145E+00 0.291E-12 -.120E+00
   0.596E+02 -.425E-12 -.858E+03   -.705E+02 -.147E-13 0.831E+03   0.110E+02 0.000E+00 0.272E+02   0.120E-01 0.203E-12 -.696E-02
   -.720E+02 -.150E-11 -.827E+03   0.479E+02 0.182E-13 0.795E+03   0.241E+02 0.000E+00 0.316E+02   0.151E-01 -.288E-12 -.184E-01
   0.175E+02 0.693E+02 0.246E+03   -.265E+02 -.545E+02 -.218E+03   0.893E+01 -.149E+02 -.282E+02   0.655E-01 -.590E-01 -.130E+00
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 -----------------------------------------------------------------------------------------------
   -.208E+02 -.198E-10 -.218E+03   -.128E-12 0.301E-12 -.293E-11   0.201E+02 0.000E+00 0.227E+03   0.683E+00 0.172E-11 -.919E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42481      8.02780      1.46923        -0.033548      0.000000     -0.004351
      4.30885      8.02780      5.39574         0.035961      0.000000     -0.039375
      5.49590     12.93063      4.25747         0.024850     -0.004696      0.049325
      5.49590      3.12497      4.25747         0.024850      0.004696      0.049325
      1.01329      0.00000      4.74484         0.088302      0.000000     -0.099966
      2.07241      0.00000     -0.35182         0.004806      0.000000      0.038670
      3.03026      5.62083      1.09945        -0.023002     -0.022143      0.044177
      3.03026     10.43477      1.09945        -0.023002      0.022143      0.044177
      9.52845     11.86675      2.79534         0.015547     -0.026193     -0.075070
      9.52845      4.18885      2.79534         0.015547      0.026193     -0.075070
      1.14042     11.85286      8.47100         0.045877     -0.064217      0.039554
      1.14042      4.20274      8.47100         0.045877      0.064217      0.039554
      7.68288      0.00000      9.24678        -0.356140      0.000000     -0.024273
      3.19414      8.02780      8.90118        -0.023837      0.000000      0.033944
      5.28302     12.94633      8.00954        -0.089413      0.039881      0.010619
      5.28302      3.10927      8.00954        -0.089413     -0.039881      0.010619
      8.39504     13.48511      7.30523        -0.148646     -0.063317     -0.062611
      8.39504      2.57049      7.30523        -0.148646      0.063317     -0.062611
      3.50221     10.85158      7.56803        -0.062836      0.081677     -0.038909
      3.50221      5.20402      7.56803        -0.062836     -0.081677     -0.038909
      9.43817      5.59931      0.51224        -0.029841      0.181201      0.142414
      9.43817     10.45629      0.51224        -0.029841     -0.181201      0.142414
      4.46495      2.70758      1.21100         0.061251      0.008349      0.160213
      4.46495     13.34802      1.21100         0.061251     -0.008349      0.160213
      1.08332      8.02780      5.37142         0.014237      0.000000     -0.039306
      8.23851      8.02780      9.85118         0.051317      0.000000      0.061016
      3.53852     14.35253      7.03091         0.085614     -0.020764      0.105839
      3.53852      1.70307      7.03091         0.085614      0.020764      0.105839
      6.72577      0.00000      4.73215        -0.070000      0.000000     -0.042996
     -0.17577      0.00000      1.92694        -0.014935      0.000000      0.067012
      5.60387      6.12225      3.58745        -0.016437      0.033217     -0.037749
      5.60387      9.93335      3.58745        -0.016437     -0.033217     -0.037749
      3.38087     11.61151      8.86724         0.015802     -0.063678      0.035325
      3.38087      4.44409      8.86724         0.015802      0.063678      0.035325
      8.82492     12.16278      7.93728         0.060230      0.173537     -0.082071
      8.82492      3.89282      7.93728         0.060230     -0.173537     -0.082071
      6.95480     13.38673      6.96469        -0.083206      0.014591      0.043641
      6.95480      2.66887      6.96469        -0.083206     -0.014591      0.043641
      8.53698     14.52213      8.41918         0.142930     -0.163330     -0.015805
      8.53698      1.53347      8.41918         0.142930      0.163330     -0.015805
      3.96499      9.45178      7.84754        -0.003719      0.059172      0.025415
      3.96499      6.60382      7.84754        -0.003719     -0.059172      0.025415
      2.13293     10.85241      6.97987        -0.007809      0.032764     -0.000272
      2.13293      5.20319      6.97987        -0.007809     -0.032764     -0.000272
      9.23687     13.83621      6.18941         0.077406      0.116244      0.028108
      9.23687      2.21939      6.18941         0.077406     -0.116244      0.028108
      4.52256     11.48003      6.71626        -0.020147     -0.020649     -0.007319
      4.52256      4.57557      6.71626        -0.020147      0.020649     -0.007319
      1.32853      8.02780      8.31288         0.117329      0.000000      0.056680
      8.38076     10.88323      4.36316        -0.022183     -0.016597      0.027788
      8.38076      5.17237      4.36316        -0.022183      0.016597      0.027788
      1.44733     13.76711      9.10283         0.031494     -0.037194     -0.079930
      1.44733      2.28849      9.10283         0.031494      0.037194     -0.079930
      6.42950     11.34317      8.88818         0.048090     -0.024512      0.082717
      6.42950      4.71243      8.88818         0.048090      0.024512      0.082717
      1.58229     10.98643      3.91168         0.009423     -0.022353      0.081097
      1.58229      5.06917      3.91168         0.009423      0.022353      0.081097
      2.92152      8.02780      2.34370         0.040147      0.000000      0.009440
      4.82925      3.89919      0.43369        -0.004300      0.002785     -0.066275
      4.82925     12.15641      0.43369        -0.004300     -0.002785     -0.066275
      0.09809      4.11888      0.76648         0.037486      0.057923     -0.116071
      0.09809     11.93672      0.76648         0.037486     -0.057923     -0.116071
      0.89389      6.17839     -0.32595        -0.094319     -0.116577      0.074805
      0.89389      9.87721     -0.32595        -0.094319      0.116577      0.074805
      8.09155      5.85228     -0.01217         0.061541     -0.087273     -0.027399
      8.09155     10.20332     -0.01217         0.061541      0.087273     -0.027399
      3.69584      1.73674      0.42213        -0.044605     -0.093445      0.041113
      3.69584     14.31886      0.42213        -0.044605      0.093445      0.041113
      5.68794      2.08796      1.82216         0.008824     -0.054128      0.008885
      5.68794     13.96764      1.82216         0.008824      0.054128      0.008885
      9.52011      6.16149      1.96034        -0.006275     -0.105540     -0.150302
      9.52011      9.89411      1.96034        -0.006275      0.105540     -0.150302
      3.59426      3.15492      2.41713        -0.047156     -0.001019      0.003332
      3.59426     12.90068      2.41713        -0.047156      0.001019      0.003332
      4.66527      8.02780     10.36823        -0.046606      0.000000     -0.050189
      6.31422      0.00000     10.68404         0.124200      0.000000      0.099117
     -0.44390      0.00000     10.81198         0.004152      0.000000     -0.001708
      1.23655      2.51483      3.08634         0.009817     -0.081548     -0.020741
      1.23655     13.54077      3.08634         0.009817      0.081548     -0.020741
      5.50889     13.69834      9.90766         0.062620     -0.011468     -0.011880
      5.50889      2.35726      9.90766         0.062620      0.011468     -0.011880
      0.64962     10.59678     10.01522        -0.020246      0.093244     -0.077792
      0.64962      5.45882     10.01522        -0.020246     -0.093244     -0.077792
      7.98012      2.77279      2.80554         0.012699     -0.118911     -0.046089
      7.98012     13.28281      2.80554         0.012699      0.118911     -0.046089
      5.89029      0.00000      8.13326         0.059640      0.000000      0.065217
      1.21265      8.02780      7.28612        -0.049873      0.000000     -0.084045
      0.42639      8.02780      8.72054        -0.063003      0.000000      0.057269
      7.45574     10.62174      4.06577         0.049092      0.012117      0.000779
      7.45574      5.43386      4.06577         0.049092     -0.012117      0.000779
      8.83439     10.01769      4.39360         0.001862      0.017499      0.041328
      8.83439      6.03791      4.39360         0.001862     -0.017499      0.041328
      2.18918     14.10466      8.50840         0.007077      0.023073      0.028946
      2.18918      1.95094      8.50840         0.007077     -0.023073      0.028946
      0.62971     14.28060      8.86818        -0.034405     -0.051341      0.040735
      0.62971      1.77500      8.86818        -0.034405      0.051341      0.040735
      7.34859     11.39659      8.50835        -0.016294     -0.001239      0.053186
      7.34859      4.65901      8.50835        -0.016294      0.001239      0.053186
      6.12229     10.42671      8.77393         0.008319      0.007312     -0.055065
      6.12229      5.62889      8.77393         0.008319     -0.007312     -0.055065
      1.44294     10.13384      4.38205         0.019116      0.027677     -0.053023
      1.44294      5.92176      4.38205         0.019116     -0.027677     -0.053023
      1.98934     11.59009      4.55585         0.043384     -0.027056     -0.007107
      1.98934      4.46551      4.55585         0.043384      0.027056     -0.007107
      2.16683      8.02780      2.96336         0.019826      0.000000     -0.056673
      3.75411      8.02780      2.85155         0.010442      0.000000     -0.021062
      4.62240      8.02780     11.34229        -0.050594      0.000000      0.022325
      5.62750      8.02780     10.13204         0.054148      0.000000     -0.000789
      5.08522      0.00000      8.68824         0.057542      0.000000     -0.241462
     -0.69320      0.00000     11.74889        -0.034956      0.000000      0.034646
      6.48671      0.00000     11.63749        -0.108925      0.000000     -0.020217
      0.52734      0.00000     10.78926         0.112893      0.000000     -0.131139
      2.21247      2.70527      2.74650        -0.061510      0.112685     -0.038368
      2.21247     13.35033      2.74650        -0.061510     -0.112685     -0.038368
      0.89918      1.80046      2.48970         0.007531      0.033481      0.053675
      0.89918     14.25514      2.48970         0.007531     -0.033481      0.053675
      6.03892     13.02968     10.37568        -0.065955     -0.058974      0.066741
      6.03892      3.02592     10.37568        -0.065955      0.058974      0.066741
      5.76122     14.61111     10.28887        -0.035074      0.011954     -0.052153
      5.76122      1.44449     10.28887        -0.035074     -0.011954     -0.052153
     -0.03829      9.87865     10.03482        -0.073342     -0.083551     -0.072403
     -0.03829      6.17695     10.03482        -0.073342      0.083551     -0.072403
      1.25178     10.43905     10.76167         0.028701     -0.008386      0.064563
      1.25178      5.61655     10.76167         0.028701      0.008386      0.064563
      8.35984      1.87381      2.65276        -0.018541      0.052111     -0.029895
      8.35984     14.18179      2.65276        -0.018541     -0.052111     -0.029895
      7.17043      2.73668      2.19363        -0.016070     -0.020561      0.019384
      7.17043     13.31892      2.19363        -0.016070      0.020561      0.019384
      7.38595      0.00000      5.83462         0.048066      0.000000     -0.055472
      5.52801      0.00000      7.21943         0.146911      0.000000      0.068880
 -----------------------------------------------------------------------------------
    total drift:                               -0.000582     -0.000000     -0.000469


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.9817428914 eV

  energy  without entropy=     -670.9464163743  energy(sigma->0) =     -670.96407963
 
 d Force = 0.3740237E-01[ 0.222E-01, 0.526E-01]  d Energy = 0.3818667E-01-0.784E-03
 d Force =-0.2454532E+02[-0.244E+02,-0.247E+02]  d Ewald  =-0.2454565E+02 0.328E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.038187  1 .order   -0.037402   -0.052607   -0.022198
  (g-gl).g = 0.148E+00      g.g   = 0.157E+00  gl.gl    = 0.168E+00
 g(Force)  = 0.157E+00   g(Stress)= 0.000E+00 ortho     =-0.195E-02
 gamma     =   0.87933
 trial     =   0.33841
 opt step  =   0.58543  (harmonic =   0.58543) maximal distance =0.02479653
 next E    =  -670.989060   (d E  =  -0.04550)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.9895339E-02  (-0.9722610E+00)
 number of electron     559.9999990 magnetization 
 augmentation part       34.6396519 magnetization 

  free energy =  -0.662787848078E+03  energy without entropy=  -0.662753644401E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2345467E-01  (-0.2630238E-01)
 number of electron     559.9999990 magnetization 
 augmentation part       34.6537548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6804
  0.6804

  free energy =  -0.662811302748E+03  energy without entropy=  -0.662782048155E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1193528E-01  (-0.1208666E-01)
 number of electron     559.9999991 magnetization 
 augmentation part       34.5618985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5029
  0.8597  0.1460

  free energy =  -0.662823238023E+03  energy without entropy=  -0.662777841194E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1241864E-01  (-0.3122511E-02)
 number of electron     559.9999990 magnetization 
 augmentation part       34.6774932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5095
  0.8092  0.5981  0.1212

  free energy =  -0.662810819384E+03  energy without entropy=  -0.662789067199E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.1164824E-02  (-0.1439527E-02)
 number of electron     559.9999990 magnetization 
 augmentation part       34.6204183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  1.6762  1.0509  0.1195  0.2062

  free energy =  -0.662809654560E+03  energy without entropy=  -0.662772327923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1333381E-02  (-0.2728606E-02)
 number of electron     559.9999990 magnetization 
 augmentation part       34.6476173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8917
  2.2382  0.9526  0.9526  0.1955  0.1198

  free energy =  -0.662808321179E+03  energy without entropy=  -0.662776570287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.1809564E-03  (-0.1914055E-03)
 number of electron     559.9999990 magnetization 
 augmentation part       34.6476173 magnetization 

  free energy =  -0.662808140222E+03  energy without entropy=  -0.662774095239E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0763       2 -39.0629       3 -38.1854       4 -38.1854       5 -39.3602
       6 -37.6724       7 -36.8734       8 -36.8734       9 -41.5233      10 -41.5233
      11 -44.8514      12 -44.8514      13 -44.4515      14 -45.1044      15 -44.4160
      16 -44.4160      17 -99.8463      18 -99.8463      19-100.0782      20-100.0782
      21 -95.7469      22 -95.7469      23 -95.8432      24 -95.8432      25 -97.1478
      26 -98.2232      27 -97.9468      28 -97.9468      29 -99.1984      30 -96.0394
      31 -95.8202      32 -95.8202      33 -79.5922      34 -79.5922      35 -79.6492
      36 -79.6492      37 -79.5324      38 -79.5324      39 -79.7244      40 -79.7244
      41 -79.9943      42 -79.9943      43 -79.6541      44 -79.6541      45 -78.9944
      46 -78.9944      47 -79.5180      48 -79.5180      49 -79.9830      50 -77.9412
      51 -77.9412      52 -80.1675      53 -80.1675      54 -80.2419      55 -80.2419
      56 -78.4819      57 -78.4819      58 -77.8022      59 -75.2416      60 -75.2416
      61 -75.5763      62 -75.5763      63 -75.3169      64 -75.3169      65 -75.3059
      66 -75.3059      67 -75.4704      68 -75.4704      69 -75.5712      70 -75.5712
      71 -75.5368      72 -75.5368      73 -75.7626      74 -75.7626      75 -81.6253
      76 -79.2392      77 -81.5259      78 -77.2535      79 -77.2535      80 -80.2024
      81 -80.2024      82 -81.1723      83 -81.1723      84 -77.3787      85 -77.3787
      86 -80.5211      87 -42.3217      88 -43.4024      89 -41.0054      90 -41.0054
      91 -41.8933      92 -41.8933      93 -43.1293      94 -43.1293      95 -43.6127
      96 -43.6127      97 -43.4147      98 -43.4147      99 -44.1326     100 -44.1326
     101 -42.0344     102 -42.0344     103 -42.4277     104 -42.4277     105 -41.6849
     106 -41.8315     107 -45.3203     108 -44.8191     109 -44.2644     110 -45.4394
     111 -44.0136     112 -45.2707     113 -39.5876     114 -39.5876     115 -40.9649
     116 -40.9649     117 -44.2476     118 -44.2476     119 -42.9729     120 -42.9729
     121 -44.2117     122 -44.2117     123 -45.0684     124 -45.0684     125 -41.0149
     126 -41.0149     127 -40.1539     128 -40.1539     129 -42.9035     130 -43.9132
 
 
 
 E-fermi :  -1.6403     XC(G=0):  -4.2061     alpha+bet : -3.1975

 Fermi energy:        -1.6402681946

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0558      2.00000
      2     -31.8021      2.00000
      3     -30.9207      2.00000
      4     -30.9206      2.00000
      5     -30.3913      2.00000
      6     -29.7963      2.00000
      7     -29.6168      2.00000
      8     -29.6151      2.00000
      9     -28.5899      2.00000
     10     -28.5828      2.00000
     11     -28.2330      2.00000
     12     -28.2261      2.00000
     13     -26.1871      2.00000
     14     -26.1456      2.00000
     15     -25.7424      2.00000
     16     -25.7377      2.00000
     17     -25.2417      2.00000
     18     -24.9696      2.00000
     19     -24.9651      2.00000
     20     -24.8020      2.00000
     21     -24.7924      2.00000
     22     -24.7726      2.00000
     23     -24.7407      2.00000
     24     -24.5844      2.00000
     25     -24.5457      2.00000
     26     -24.4635      2.00000
     27     -24.3987      2.00000
     28     -24.3492      2.00000
     29     -24.1853      2.00000
     30     -24.1841      2.00000
     31     -24.1417      2.00000
     32     -24.1412      2.00000
     33     -24.0956      2.00000
     34     -24.0952      2.00000
     35     -24.0461      2.00000
     36     -24.0459      2.00000
     37     -24.0067      2.00000
     38     -23.9809      2.00000
     39     -23.9741      2.00000
     40     -23.9529      2.00000
     41     -23.2619      2.00000
     42     -23.1822      2.00000
     43     -23.1805      2.00000
     44     -22.5835      2.00000
     45     -22.5831      2.00000
     46     -22.5120      2.00000
     47     -21.9960      2.00000
     48     -21.9916      2.00000
     49     -21.7440      2.00000
     50     -21.7419      2.00000
     51     -20.1553      2.00000
     52     -20.1497      2.00000
     53     -20.1341      2.00000
     54     -20.1307      2.00000
     55     -20.0173      2.00000
     56     -20.0170      2.00000
     57     -19.9848      2.00000
     58     -19.9832      2.00000
     59     -19.8753      2.00000
     60     -19.8740      2.00000
     61     -19.6112      2.00000
     62     -19.6030      2.00000
     63     -19.3362      2.00000
     64     -17.6713      2.00000
     65     -17.6538      2.00000
     66     -17.5109      2.00000
     67     -16.7116      2.00000
     68     -15.8166      2.00000
     69     -15.7246      2.00000
     70     -15.6338      2.00000
     71     -15.5951      2.00000
     72     -15.4921      2.00000
     73     -15.3755      2.00000
     74     -15.3274      2.00000
     75     -15.0716      2.00000
     76     -15.0610      2.00000
     77     -14.5352      2.00000
     78     -14.5068      2.00000
     79     -14.4338      2.00000
     80     -14.4224      2.00000
     81     -14.3878      2.00000
     82     -14.3845      2.00000
     83     -14.2592      2.00000
     84     -14.2462      2.00000
     85     -14.1191      2.00000
     86     -14.0046      2.00000
     87     -13.9647      2.00000
     88     -13.9547      2.00000
     89     -13.9343      2.00000
     90     -13.8958      2.00000
     91     -13.8757      2.00000
     92     -13.6184      2.00000
     93     -13.5777      2.00000
     94     -13.3444      2.00000
     95     -13.3235      2.00000
     96     -13.3004      2.00000
     97     -13.2447      2.00000
     98     -13.2225      2.00000
     99     -13.2147      2.00000
    100     -13.1572      2.00000
    101     -13.1322      2.00000
    102     -13.0672      2.00000
    103     -13.0645      2.00000
    104     -13.0163      2.00000
    105     -12.9421      2.00000
    106     -12.8898      2.00000
    107     -12.6598      2.00000
    108     -12.6225      2.00000
    109     -12.4715      2.00000
    110     -12.3356      2.00000
    111     -12.1294      2.00000
    112     -11.9585      2.00000
    113     -11.8518      2.00000
    114     -11.6950      2.00000
    115     -11.6794      2.00000
    116     -11.5906      2.00000
    117     -11.5320      2.00000
    118     -11.4939      2.00000
    119     -11.3100      2.00000
    120     -11.2873      2.00000
    121     -11.2006      2.00000
    122     -11.1474      2.00000
    123     -11.0972      2.00000
    124     -10.9401      2.00000
    125     -10.8254      2.00000
    126     -10.7815      2.00000
    127     -10.7467      2.00000
    128     -10.6565      2.00000
    129     -10.6291      2.00000
    130     -10.5571      2.00000
    131     -10.5295      2.00000
    132     -10.4926      2.00000
    133     -10.1912      2.00000
    134     -10.1911      2.00000
    135     -10.1647      2.00000
    136     -10.1550      2.00000
    137     -10.0703      2.00000
    138      -9.9140      2.00000
    139      -9.8319      2.00000
    140      -9.6678      2.00000
    141      -9.6580      2.00000
    142      -9.6520      2.00000
    143      -9.6397      2.00000
    144      -9.5706      2.00000
    145      -9.4676      2.00000
    146      -9.4463      2.00000
    147      -9.3425      2.00000
    148      -9.2485      2.00000
    149      -9.1346      2.00000
    150      -9.0904      2.00000
    151      -9.0896      2.00000
    152      -8.7790      2.00000
    153      -8.7002      2.00000
    154      -8.6542      2.00000
    155      -8.6283      2.00000
    156      -8.5202      2.00000
    157      -8.4126      2.00000
    158      -8.3782      2.00000
    159      -8.3281      2.00000
    160      -8.2767      2.00000
    161      -8.2493      2.00000
    162      -8.2039      2.00000
    163      -8.0862      2.00000
    164      -8.0860      2.00000
    165      -8.0024      2.00000
    166      -7.9970      2.00000
    167      -7.9466      2.00000
    168      -7.9406      2.00000
    169      -7.9144      2.00000
    170      -7.8951      2.00000
    171      -7.8833      2.00000
    172      -7.8354      2.00000
    173      -7.7974      2.00000
    174      -7.7377      2.00000
    175      -7.6949      2.00000
    176      -7.6833      2.00000
    177      -7.6426      2.00000
    178      -7.5102      2.00000
    179      -7.5084      2.00000
    180      -7.4479      2.00000
    181      -7.3851      2.00000
    182      -7.3611      2.00000
    183      -7.3152      2.00000
    184      -7.2664      2.00000
    185      -7.2262      2.00000
    186      -7.2033      2.00000
    187      -7.1911      2.00000
    188      -7.0989      2.00000
    189      -7.0877      2.00000
    190      -7.0201      2.00000
    191      -7.0133      2.00000
    192      -6.9935      2.00000
    193      -6.9486      2.00000
    194      -6.9291      2.00000
    195      -6.8500      2.00000
    196      -6.8337      2.00000
    197      -6.8119      2.00000
    198      -6.7964      2.00000
    199      -6.6662      2.00000
    200      -6.6497      2.00000
    201      -6.6446      2.00000
    202      -6.5937      2.00000
    203      -6.4886      2.00000
    204      -6.4455      2.00000
    205      -6.4160      2.00000
    206      -6.3272      2.00000
    207      -6.3188      2.00000
    208      -6.3071      2.00000
    209      -6.2403      2.00000
    210      -6.2340      2.00000
    211      -6.1953      2.00000
    212      -6.1627      2.00000
    213      -6.1522      2.00000
    214      -6.1464      2.00000
    215      -6.0579      2.00000
    216      -6.0524      2.00000
    217      -5.9825      2.00000
    218      -5.9135      2.00000
    219      -5.8757      2.00000
    220      -5.7841      2.00000
    221      -5.7698      2.00000
    222      -5.7579      2.00000
    223      -5.6989      2.00000
    224      -5.6732      2.00000
    225      -5.6545      2.00000
    226      -5.6078      2.00000
    227      -5.5121      2.00000
    228      -5.4851      2.00000
    229      -5.1914      2.00000
    230      -5.1618      2.00000
    231      -5.0377      2.00000
    232      -4.9504      2.00000
    233      -4.9499      2.00000
    234      -4.9304      2.00000
    235      -4.7845      2.00000
    236      -4.7777      2.00000
    237      -4.6454      2.00000
    238      -4.5671      2.00000
    239      -4.5212      2.00000
    240      -4.5002      2.00000
    241      -4.4762      2.00000
    242      -4.1959      2.00000
    243      -4.1603      2.00000
    244      -4.1584      2.00000
    245      -4.1184      2.00000
    246      -4.0527      2.00000
    247      -3.9624      2.00000
    248      -3.9153      2.00000
    249      -3.8974      2.00000
    250      -3.8632      2.00000
    251      -3.8450      2.00000
    252      -3.8310      2.00000
    253      -3.8034      2.00000
    254      -3.7494      2.00000
    255      -3.7460      2.00000
    256      -3.6895      2.00000
    257      -3.6655      2.00000
    258      -3.6476      2.00000
    259      -3.6464      2.00000
    260      -3.6319      2.00000
    261      -3.5777      2.00000
    262      -3.5674      2.00000
    263      -3.5475      2.00000
    264      -3.5249      2.00000
    265      -3.4976      2.00000
    266      -3.4669      2.00000
    267      -3.3606      2.00000
    268      -3.2817      2.00000
    269      -2.1649      2.00000
    270      -2.1304      2.00000
    271      -2.1013      2.00000
    272      -2.0724      2.00000
    273      -1.9509      2.00000
    274      -1.9364      2.00000
    275      -1.8189      2.00000
    276      -1.7916      1.99998
    277      -1.7857      1.99996
    278      -1.7177      1.97151
    279      -1.7176      1.97125
    280      -1.6770      1.70093
    281      -1.6261      0.68935
    282      -1.0041      0.00000
    283      -0.2309      0.00000
    284       0.1589      0.00000
    285       0.2275      0.00000
    286       0.5432      0.00000
    287       0.6576      0.00000
    288       0.6849      0.00000
    289       0.7583      0.00000
    290       1.0710      0.00000
    291       1.1875      0.00000
    292       1.4210      0.00000
    293       1.5735      0.00000
    294       1.5746      0.00000
    295       1.6758      0.00000
    296       1.8591      0.00000
    297       1.9660      0.00000
    298       2.0372      0.00000
    299       2.0586      0.00000
    300       2.1536      0.00000
    301       2.2546      0.00000
    302       2.2592      0.00000
    303       2.2906      0.00000
    304       2.3637      0.00000
    305       2.4462      0.00000
    306       2.5193      0.00000
    307       2.5792      0.00000
    308       2.6006      0.00000
    309       2.6200      0.00000
    310       2.7193      0.00000
    311       2.7432      0.00000
    312       2.7479      0.00000
    313       2.8365      0.00000
    314       2.8688      0.00000
    315       2.9218      0.00000
    316       3.0077      0.00000
    317       3.0078      0.00000
    318       3.0521      0.00000
    319       3.0672      0.00000
    320       3.1004      0.00000
    321       3.1403      0.00000
    322       3.2106      0.00000
    323       3.2414      0.00000
    324       3.2669      0.00000
    325       3.3007      0.00000
    326       3.3464      0.00000
    327       3.3806      0.00000
    328       3.4618      0.00000
    329       3.4907      0.00000
    330       3.5426      0.00000
    331       3.5641      0.00000
    332       3.5936      0.00000
    333       3.5938      0.00000
    334       3.6506      0.00000
    335       3.6796      0.00000
    336       3.7077      0.00000
    337       3.7491      0.00000
    338       3.7616      0.00000
    339       3.7931      0.00000
    340       3.8382      0.00000
    341       3.8633      0.00000
    342       3.9220      0.00000
    343       3.9324      0.00000
    344       3.9571      0.00000
    345       4.0024      0.00000
    346       4.0513      0.00000
    347       4.0665      0.00000
    348       4.1122      0.00000
    349       4.1495      0.00000
    350       4.1821      0.00000
    351       4.2248      0.00000
    352       4.2534      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0558      2.00000
      2     -31.8021      2.00000
      3     -30.9207      2.00000
      4     -30.9206      2.00000
      5     -30.3913      2.00000
      6     -29.7963      2.00000
      7     -29.6168      2.00000
      8     -29.6151      2.00000
      9     -28.5897      2.00000
     10     -28.5827      2.00000
     11     -28.2331      2.00000
     12     -28.2262      2.00000
     13     -26.1871      2.00000
     14     -26.1456      2.00000
     15     -25.7424      2.00000
     16     -25.7377      2.00000
     17     -25.2418      2.00000
     18     -24.9698      2.00000
     19     -24.9655      2.00000
     20     -24.7957      2.00000
     21     -24.7899      2.00000
     22     -24.7805      2.00000
     23     -24.7446      2.00000
     24     -24.5823      2.00000
     25     -24.5435      2.00000
     26     -24.4626      2.00000
     27     -24.3978      2.00000
     28     -24.3489      2.00000
     29     -24.1851      2.00000
     30     -24.1839      2.00000
     31     -24.1434      2.00000
     32     -24.1430      2.00000
     33     -24.0956      2.00000
     34     -24.0952      2.00000
     35     -24.0445      2.00000
     36     -24.0441      2.00000
     37     -24.0058      2.00000
     38     -23.9827      2.00000
     39     -23.9760      2.00000
     40     -23.9527      2.00000
     41     -23.2620      2.00000
     42     -23.1822      2.00000
     43     -23.1805      2.00000
     44     -22.5836      2.00000
     45     -22.5830      2.00000
     46     -22.5120      2.00000
     47     -22.0098      2.00000
     48     -22.0053      2.00000
     49     -21.7276      2.00000
     50     -21.7257      2.00000
     51     -20.1539      2.00000
     52     -20.1482      2.00000
     53     -20.1343      2.00000
     54     -20.1311      2.00000
     55     -20.0163      2.00000
     56     -20.0161      2.00000
     57     -19.9844      2.00000
     58     -19.9827      2.00000
     59     -19.8816      2.00000
     60     -19.8801      2.00000
     61     -19.6112      2.00000
     62     -19.6030      2.00000
     63     -19.3362      2.00000
     64     -17.6712      2.00000
     65     -17.6545      2.00000
     66     -17.5114      2.00000
     67     -16.7113      2.00000
     68     -15.8164      2.00000
     69     -15.7253      2.00000
     70     -15.6337      2.00000
     71     -15.5950      2.00000
     72     -15.4923      2.00000
     73     -15.3760      2.00000
     74     -15.3274      2.00000
     75     -15.0715      2.00000
     76     -15.0595      2.00000
     77     -14.5278      2.00000
     78     -14.5036      2.00000
     79     -14.4325      2.00000
     80     -14.4209      2.00000
     81     -14.3884      2.00000
     82     -14.3856      2.00000
     83     -14.2661      2.00000
     84     -14.2401      2.00000
     85     -14.1101      2.00000
     86     -14.0044      2.00000
     87     -13.9736      2.00000
     88     -13.9545      2.00000
     89     -13.9423      2.00000
     90     -13.8958      2.00000
     91     -13.8759      2.00000
     92     -13.6209      2.00000
     93     -13.5765      2.00000
     94     -13.3452      2.00000
     95     -13.3233      2.00000
     96     -13.3008      2.00000
     97     -13.2438      2.00000
     98     -13.2219      2.00000
     99     -13.2146      2.00000
    100     -13.1581      2.00000
    101     -13.1320      2.00000
    102     -13.0671      2.00000
    103     -13.0647      2.00000
    104     -13.0124      2.00000
    105     -12.9186      2.00000
    106     -12.8675      2.00000
    107     -12.6833      2.00000
    108     -12.6518      2.00000
    109     -12.4589      2.00000
    110     -12.3388      2.00000
    111     -12.1169      2.00000
    112     -11.9916      2.00000
    113     -11.8494      2.00000
    114     -11.7289      2.00000
    115     -11.7279      2.00000
    116     -11.5911      2.00000
    117     -11.5018      2.00000
    118     -11.4686      2.00000
    119     -11.2972      2.00000
    120     -11.2686      2.00000
    121     -11.2021      2.00000
    122     -11.1400      2.00000
    123     -11.0944      2.00000
    124     -10.9442      2.00000
    125     -10.8331      2.00000
    126     -10.8014      2.00000
    127     -10.7568      2.00000
    128     -10.6480      2.00000
    129     -10.6171      2.00000
    130     -10.5099      2.00000
    131     -10.3834      2.00000
    132     -10.3638      2.00000
    133     -10.1871      2.00000
    134     -10.1812      2.00000
    135     -10.1808      2.00000
    136     -10.1546      2.00000
    137     -10.0637      2.00000
    138      -9.9725      2.00000
    139      -9.9148      2.00000
    140      -9.8595      2.00000
    141      -9.8305      2.00000
    142      -9.6854      2.00000
    143      -9.6674      2.00000
    144      -9.6387      2.00000
    145      -9.6381      2.00000
    146      -9.5146      2.00000
    147      -9.3375      2.00000
    148      -9.0220      2.00000
    149      -9.0065      2.00000
    150      -8.8931      2.00000
    151      -8.8559      2.00000
    152      -8.8313      2.00000
    153      -8.7913      2.00000
    154      -8.6035      2.00000
    155      -8.5214      2.00000
    156      -8.4969      2.00000
    157      -8.4089      2.00000
    158      -8.4063      2.00000
    159      -8.3479      2.00000
    160      -8.2707      2.00000
    161      -8.2564      2.00000
    162      -8.2275      2.00000
    163      -8.1623      2.00000
    164      -8.1372      2.00000
    165      -8.0846      2.00000
    166      -8.0819      2.00000
    167      -7.9728      2.00000
    168      -7.9659      2.00000
    169      -7.9082      2.00000
    170      -7.8877      2.00000
    171      -7.8696      2.00000
    172      -7.7821      2.00000
    173      -7.7567      2.00000
    174      -7.7162      2.00000
    175      -7.6836      2.00000
    176      -7.6532      2.00000
    177      -7.6486      2.00000
    178      -7.4914      2.00000
    179      -7.4425      2.00000
    180      -7.4341      2.00000
    181      -7.4206      2.00000
    182      -7.3890      2.00000
    183      -7.3232      2.00000
    184      -7.2423      2.00000
    185      -7.2373      2.00000
    186      -7.2101      2.00000
    187      -7.2039      2.00000
    188      -7.1057      2.00000
    189      -7.1013      2.00000
    190      -7.0186      2.00000
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    192      -6.9918      2.00000
    193      -6.9715      2.00000
    194      -6.9666      2.00000
    195      -6.8508      2.00000
    196      -6.8322      2.00000
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    198      -6.7899      2.00000
    199      -6.6733      2.00000
    200      -6.6645      2.00000
    201      -6.6447      2.00000
    202      -6.5790      2.00000
    203      -6.4881      2.00000
    204      -6.4223      2.00000
    205      -6.3849      2.00000
    206      -6.3762      2.00000
    207      -6.3188      2.00000
    208      -6.2849      2.00000
    209      -6.2738      2.00000
    210      -6.2307      2.00000
    211      -6.1816      2.00000
    212      -6.1545      2.00000
    213      -6.1427      2.00000
    214      -6.1259      2.00000
    215      -6.0579      2.00000
    216      -6.0511      2.00000
    217      -5.9822      2.00000
    218      -5.8766      2.00000
    219      -5.8578      2.00000
    220      -5.8407      2.00000
    221      -5.7888      2.00000
    222      -5.7666      2.00000
    223      -5.6995      2.00000
    224      -5.6700      2.00000
    225      -5.6560      2.00000
    226      -5.6125      2.00000
    227      -5.4743      2.00000
    228      -5.4577      2.00000
    229      -5.1975      2.00000
    230      -5.1630      2.00000
    231      -5.0351      2.00000
    232      -4.9457      2.00000
    233      -4.9357      2.00000
    234      -4.9249      2.00000
    235      -4.7960      2.00000
    236      -4.7763      2.00000
    237      -4.6519      2.00000
    238      -4.6269      2.00000
    239      -4.6024      2.00000
    240      -4.4964      2.00000
    241      -4.4475      2.00000
    242      -4.1987      2.00000
    243      -4.1811      2.00000
    244      -4.1234      2.00000
    245      -4.0782      2.00000
    246      -4.0429      2.00000
    247      -3.9719      2.00000
    248      -3.9277      2.00000
    249      -3.9184      2.00000
    250      -3.8598      2.00000
    251      -3.8390      2.00000
    252      -3.8281      2.00000
    253      -3.8036      2.00000
    254      -3.7487      2.00000
    255      -3.7414      2.00000
    256      -3.7308      2.00000
    257      -3.6721      2.00000
    258      -3.6518      2.00000
    259      -3.6491      2.00000
    260      -3.6230      2.00000
    261      -3.5983      2.00000
    262      -3.5974      2.00000
    263      -3.5410      2.00000
    264      -3.5218      2.00000
    265      -3.4900      2.00000
    266      -3.4663      2.00000
    267      -3.3657      2.00000
    268      -3.2833      2.00000
    269      -2.1617      2.00000
    270      -2.1215      2.00000
    271      -2.0868      2.00000
    272      -2.0779      2.00000
    273      -1.9393      2.00000
    274      -1.9247      2.00000
    275      -1.8184      2.00000
    276      -1.7980      1.99999
    277      -1.7920      1.99998
    278      -1.7227      1.98022
    279      -1.7166      1.96913
    280      -1.6783      1.71770
    281      -1.3999      0.00000
    282      -0.8940      0.00000
    283      -0.3708      0.00000
    284      -0.0886      0.00000
    285      -0.0408      0.00000
    286       0.4254      0.00000
    287       0.6824      0.00000
    288       0.7610      0.00000
    289       1.0749      0.00000
    290       1.1540      0.00000
    291       1.2969      0.00000
    292       1.5174      0.00000
    293       1.5275      0.00000
    294       1.5934      0.00000
    295       1.7173      0.00000
    296       1.7372      0.00000
    297       1.9189      0.00000
    298       2.0085      0.00000
    299       2.1547      0.00000
    300       2.1589      0.00000
    301       2.2492      0.00000
    302       2.3182      0.00000
    303       2.4000      0.00000
    304       2.4688      0.00000
    305       2.4980      0.00000
    306       2.5016      0.00000
    307       2.5933      0.00000
    308       2.6544      0.00000
    309       2.7029      0.00000
    310       2.7569      0.00000
    311       2.7935      0.00000
    312       2.8255      0.00000
    313       2.8331      0.00000
    314       2.9412      0.00000
    315       2.9463      0.00000
    316       3.0028      0.00000
    317       3.0330      0.00000
    318       3.0516      0.00000
    319       3.0652      0.00000
    320       3.0905      0.00000
    321       3.1565      0.00000
    322       3.1917      0.00000
    323       3.2285      0.00000
    324       3.2931      0.00000
    325       3.2973      0.00000
    326       3.3585      0.00000
    327       3.3988      0.00000
    328       3.3994      0.00000
    329       3.4348      0.00000
    330       3.4770      0.00000
    331       3.5289      0.00000
    332       3.5675      0.00000
    333       3.5705      0.00000
    334       3.5900      0.00000
    335       3.6275      0.00000
    336       3.6414      0.00000
    337       3.6586      0.00000
    338       3.7094      0.00000
    339       3.7341      0.00000
    340       3.8429      0.00000
    341       3.8519      0.00000
    342       3.8748      0.00000
    343       3.8933      0.00000
    344       3.8965      0.00000
    345       3.9175      0.00000
    346       3.9897      0.00000
    347       3.9953      0.00000
    348       4.0357      0.00000
    349       4.0504      0.00000
    350       4.0996      0.00000
    351       4.1037      0.00000
    352       4.1962      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.661  -0.236   0.000  -0.002   0.004   0.000  -0.002   0.003
 -0.236  -1.904   0.000  -0.003   0.006   0.000  -0.003   0.006
  0.000   0.000 -17.195  -0.000   0.000 -16.933  -0.000   0.000
 -0.002  -0.003  -0.000 -17.209  -0.003  -0.000 -16.946  -0.003
  0.004   0.006   0.000  -0.003 -17.210   0.000  -0.003 -16.947
  0.000   0.000 -16.933  -0.000   0.000 -16.667  -0.000   0.000
 -0.002  -0.003  -0.000 -16.946  -0.003  -0.000 -16.680  -0.003
  0.003   0.006   0.000  -0.003 -16.947   0.000  -0.003 -16.681
  0.000   0.000   0.005  -0.000   0.000   0.005  -0.000   0.000
 -0.000  -0.000  -0.003   0.000  -0.000  -0.003   0.000  -0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.003  -0.001  -0.000   0.005  -0.002  -0.000   0.005  -0.002
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.048   0.089   0.000   0.049  -0.091   0.000   0.000   0.002   0.002   0.004
 -0.006   0.215   0.000   0.100  -0.265   0.000  -0.072   0.210   0.000   0.000  -0.009  -0.010  -0.013
  0.000   0.000   3.924   0.000   0.000  -1.824   0.000   0.000  -0.084   0.066   0.000   0.000   0.000
 -0.048   0.100   0.000   2.840  -0.328   0.000  -0.904   0.284   0.000   0.000   0.016  -0.028  -0.046
  0.089  -0.265   0.000  -0.328   2.833   0.000   0.284  -0.904   0.000   0.000   0.039  -0.021  -0.012
  0.000   0.000  -1.824   0.000   0.000   1.740   0.000   0.000   0.068  -0.053   0.000   0.000   0.000
  0.049  -0.072   0.000  -0.904   0.284   0.000   0.976  -0.242   0.000   0.000  -0.008   0.018   0.040
 -0.091   0.210   0.000   0.284  -0.904   0.000  -0.242   0.984   0.000   0.000  -0.030   0.021   0.002
  0.000   0.000  -0.084   0.000   0.000   0.068   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.066   0.000   0.000  -0.053   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.016   0.039   0.000  -0.008  -0.030   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.010   0.000  -0.028  -0.021   0.000   0.018   0.021   0.000   0.000  -0.001   0.003   0.002
  0.004  -0.013   0.000  -0.046  -0.012   0.000   0.040   0.002   0.000   0.000  -0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196534
  Edisp (eV):   -8.18203

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88863.85857 87977.88538-99454.13766     0.00000     0.00000   373.22672
  Hartree 98039.42865 97802.24952-86064.19937     0.00000    -0.00000   237.84244
  E(xc)   -2501.16313 -2504.99103 -2506.53161     0.00000     0.00000     0.76032
  Local  ************************177789.89047     0.00000     0.00000  -565.14869
  n-local  -662.37886  -680.42318  -683.94426    -0.00000    -0.00000    -3.39753
  augment   150.59283   159.57211   161.65768     0.00000    -0.00000    -1.93863
  Kinetic 10098.39639 10292.15321 10289.66012    -0.00000     0.00000   -41.35040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.31232    -8.25143    -6.72840     0.00000    -0.00000     0.11960
  -------------------------------------------------------------------------------------
  Total      -9.96012     2.73099    -5.68511     0.00000     0.00000     0.11383
  in kB      -4.33108     1.18755    -2.47213     0.00000     0.00000     0.04950
  external pressure =       -1.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E+03 -.241E-11 0.775E+03   -.217E+03 0.168E-13 -.776E+03   -.232E+01 0.000E+00 0.120E+01   0.622E-01 -.474E-12 -.937E-01
   -.136E+03 0.283E-13 -.340E+02   0.138E+03 0.115E-11 0.315E+02   -.141E+01 0.000E+00 0.247E+01   -.125E-01 0.305E-12 -.963E-01
   0.144E+02 -.260E+02 0.119E+03   -.150E+02 0.254E+02 -.123E+03   0.596E+00 0.663E+00 0.422E+01   -.143E-02 -.326E-01 -.598E-01
   0.144E+02 0.260E+02 0.119E+03   -.150E+02 -.254E+02 -.123E+03   0.596E+00 -.663E+00 0.422E+01   -.143E-02 0.326E-01 -.598E-01
   -.118E+03 0.129E-11 0.821E+02   0.117E+03 0.288E-11 -.847E+02   0.828E+00 0.000E+00 0.243E+01   0.974E-02 -.212E-12 -.331E-01
   0.144E+03 -.510E-12 0.122E+04   -.141E+03 0.722E-12 -.121E+04   -.336E+01 0.000E+00 -.318E+01   -.211E-01 0.482E-12 -.384E-01
   -.142E+03 -.109E+03 0.981E+03   0.141E+03 0.107E+03 -.982E+03   0.360E+00 0.104E+01 0.585E+00   -.733E-01 0.329E-01 -.373E-01
   -.142E+03 0.109E+03 0.981E+03   0.141E+03 -.107E+03 -.982E+03   0.360E+00 -.104E+01 0.585E+00   -.733E-01 -.329E-01 -.373E-01
   0.132E+02 -.185E+02 0.943E+02   -.133E+02 0.184E+02 -.962E+02   0.865E-01 0.121E+00 0.183E+01   0.220E-02 -.122E-01 -.226E-01
   0.132E+02 0.185E+02 0.943E+02   -.133E+02 -.184E+02 -.962E+02   0.865E-01 -.121E+00 0.183E+01   0.220E-02 0.122E-01 -.226E-01
   0.124E+02 0.137E+02 -.188E+03   -.129E+02 -.132E+02 0.188E+03   0.559E+00 -.633E+00 0.170E-01   -.281E-03 0.626E-02 -.137E-01
   0.124E+02 -.137E+02 -.188E+03   -.129E+02 0.132E+02 0.188E+03   0.559E+00 0.633E+00 0.170E-01   -.281E-03 -.626E-02 -.137E-01
   -.853E+01 -.214E-12 -.226E+03   0.819E+01 0.582E-13 0.226E+03   0.502E-01 0.000E+00 0.435E+00   0.363E-02 -.124E-12 -.739E-02
   0.101E+02 0.427E-12 -.252E+03   -.963E+01 -.185E-13 0.248E+03   -.391E+00 0.000E+00 0.336E+01   -.143E-02 0.556E-13 -.212E-01
   0.178E+02 -.151E+02 -.153E+03   -.173E+02 0.149E+02 0.153E+03   -.723E+00 0.819E-01 0.355E+00   -.126E-02 0.207E-02 -.112E-01
   0.178E+02 0.151E+02 -.153E+03   -.173E+02 -.149E+02 0.153E+03   -.723E+00 -.819E-01 0.355E+00   -.126E-02 -.207E-02 -.112E-01
   -.233E+02 0.457E+02 -.307E+03   0.254E+02 -.442E+02 0.300E+03   -.236E+01 -.172E+01 0.648E+01   0.460E-02 0.101E-01 -.292E-01
   -.233E+02 -.457E+02 -.307E+03   0.254E+02 0.442E+02 0.300E+03   -.236E+01 0.172E+01 0.648E+01   0.460E-02 -.101E-01 -.292E-01
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 -----------------------------------------------------------------------------------------------
   -.227E+02 0.309E-10 -.224E+03   0.909E-12 -.650E-13 0.215E-11   0.229E+02 0.000E+00 0.227E+03   -.234E+00 -.243E-11 -.339E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42583      8.02780      1.46222        -0.047873      0.000000      0.004793
      4.30995      8.02780      5.39363         0.041885      0.000000     -0.039048
      5.49793     12.92698      4.25585         0.036418     -0.001070      0.057206
      5.49793      3.12862      4.25585         0.036418      0.001070      0.057206
      1.01625      0.00000      4.75172         0.085082      0.000000     -0.118442
      2.07091      0.00000     -0.35746         0.016826      0.000000      0.048181
      3.02935      5.61973      1.10217        -0.003689     -0.031833      0.041056
      3.02935     10.43587      1.10217        -0.003689      0.031833      0.041056
      9.52804     11.86672      2.79376         0.010433     -0.023651     -0.058178
      9.52804      4.18888      2.79376         0.010433      0.023651     -0.058178
      1.13821     11.85120      8.47161         0.018742     -0.067359      0.035747
      1.13821      4.20440      8.47161         0.018742      0.067359      0.035747
      7.68019      0.00000      9.24525        -0.365048      0.000000      0.013183
      3.19347      8.02780      8.89844         0.008090      0.000000      0.005989
      5.28019     12.94708      8.01139        -0.053173      0.049653      0.016722
      5.28019      3.10852      8.01139        -0.053173     -0.049653      0.016722
      8.39378     13.49089      7.30662        -0.229397     -0.115678     -0.071060
      8.39378      2.56471      7.30662        -0.229397      0.115678     -0.071060
      3.50153     10.85273      7.56908         0.050625      0.080952     -0.035601
      3.50153      5.20287      7.56908         0.050625     -0.080952     -0.035601
      9.43888      5.60012      0.51243        -0.005125      0.173871      0.059285
      9.43888     10.45548      0.51243        -0.005125     -0.173871      0.059285
      4.45954      2.70646      1.21735         0.223902      0.041385      0.048011
      4.45954     13.34914      1.21735         0.223902     -0.041385      0.048011
      1.08524      8.02780      5.36983         0.013457      0.000000     -0.027700
      8.24462      8.02780      9.85204         0.041902      0.000000      0.058836
      3.53907     14.35339      7.03392         0.068159     -0.013295      0.103348
      3.53907      1.70221      7.03392         0.068159      0.013295      0.103348
      6.71883      0.00000      4.73648        -0.153854      0.000000     -0.172218
     -0.18029      0.00000      1.92561        -0.007802      0.000000      0.070521
      5.60569      6.12143      3.58510        -0.019876      0.042901     -0.040853
      5.60569      9.93417      3.58510        -0.019876     -0.042901     -0.040853
      3.38193     11.61099      8.86827        -0.002337     -0.057153      0.074993
      3.38193      4.44461      8.86827        -0.002337      0.057153      0.074993
      8.82226     12.16645      7.93172         0.116767      0.126033     -0.038329
      8.82226      3.88915      7.93172         0.116767     -0.126033     -0.038329
      6.95465     13.39425      6.96763        -0.172186     -0.001308      0.029167
      6.95465      2.66135      6.96763        -0.172186      0.001308      0.029167
      8.53519     14.52279      8.42117         0.180755     -0.104109      0.067321
      8.53519      1.53281      8.42117         0.180755      0.104109      0.067321
      3.96528      9.45269      7.84512        -0.007892      0.047687      0.033653
      3.96528      6.60291      7.84512        -0.007892     -0.047687      0.033653
      2.13493     10.85425      6.98120        -0.118286      0.027656     -0.038201
      2.13493      5.20135      6.98120        -0.118286     -0.027656     -0.038201
      9.23143     13.84489      6.19146         0.171292      0.147929     -0.066096
      9.23143      2.21071      6.19146         0.171292     -0.147929     -0.066096
      4.52103     11.48397      6.71849        -0.011952     -0.034200     -0.025507
      4.52103      4.57163      6.71849        -0.011952      0.034200     -0.025507
      1.32974      8.02780      8.31322         0.083709      0.000000     -0.055767
      8.38034     10.88193      4.36363         0.014432      0.006291      0.036454
      8.38034      5.17367      4.36363         0.014432     -0.006291      0.036454
      1.44802     13.76311      9.10235         0.014484      0.000518     -0.100672
      1.44802      2.29249      9.10235         0.014484     -0.000518     -0.100672
      6.43093     11.34823      8.88562         0.026121     -0.126856      0.080417
      6.43093      4.70737      8.88562         0.026121      0.126856      0.080417
      1.58251     10.98788      3.91110        -0.038140     -0.149753      0.062841
      1.58251      5.06772      3.91110        -0.038140      0.149753      0.062841
      2.92483      8.02780      2.33984         0.031525      0.000000      0.019286
      4.82504      3.89601      0.43541        -0.054566     -0.076350      0.004921
      4.82504     12.15959      0.43541        -0.054566      0.076350      0.004921
      0.09946      4.11840      0.76504         0.037189      0.093236     -0.116486
      0.09946     11.93720      0.76504         0.037189     -0.093236     -0.116486
      0.89678      6.18146     -0.32482        -0.137953     -0.138442      0.102101
      0.89678      9.87414     -0.32482        -0.137953      0.138442      0.102101
      8.09250      5.85240     -0.01568         0.074657     -0.091069     -0.027692
      8.09250     10.20320     -0.01568         0.074657      0.091069     -0.027692
      3.69082      1.73334      0.43252        -0.056248     -0.079721      0.063544
      3.69082     14.32226      0.43252        -0.056248      0.079721      0.063544
      5.68635      2.08762      1.82597        -0.052966     -0.020011      0.002274
      5.68635     13.96798      1.82597        -0.052966      0.020011      0.002274
      9.51743      6.16183      1.95952         0.002039     -0.104561     -0.118136
      9.51743      9.89377      1.95952         0.002039      0.104561     -0.118136
      3.59371      3.15666      2.42184        -0.075008      0.016078      0.043336
      3.59371     12.89894      2.42184        -0.075008     -0.016078      0.043336
      4.66394      8.02780     10.36426        -0.112385      0.000000     -0.055695
      6.31749      0.00000     10.69005         0.076922      0.000000     -0.261915
     -0.44061      0.00000     10.81433         0.083051      0.000000      0.098894
      1.23577      2.51465      3.08473        -0.064942     -0.136060     -0.047780
      1.23577     13.54095      3.08473        -0.064942      0.136060     -0.047780
      5.50911     13.69989      9.91041         0.024222      0.088119     -0.051372
      5.50911      2.35571      9.91041         0.024222     -0.088119     -0.051372
      0.64289     10.59509     10.01675         0.079474      0.226298     -0.123089
      0.64289      5.46051     10.01675         0.079474     -0.226298     -0.123089
      7.98322      2.77329      2.80623        -0.032564     -0.221269     -0.130449
      7.98322     13.28231      2.80623        -0.032564      0.221269     -0.130449
      5.88872      0.00000      8.13261         0.036531      0.000000      0.104220
      1.21168      8.02780      7.28273        -0.026348      0.000000      0.009434
      0.42707      8.02780      8.72017        -0.062192      0.000000      0.065980
      7.45804     10.61618      4.06439         0.021762      0.003387     -0.007058
      7.45804      5.43942      4.06439         0.021762     -0.003387     -0.007058
      8.83903     10.01958      4.39949        -0.004369      0.007504      0.039259
      8.83903      6.03602      4.39949        -0.004369     -0.007504      0.039259
      2.18871     14.10159      8.50527        -0.003817      0.014126      0.046645
      2.18871      1.95401      8.50527        -0.003817     -0.014126      0.046645
      0.63039     14.27989      8.87199        -0.008440     -0.074206      0.047932
      0.63039      1.77571      8.87199        -0.008440      0.074206      0.047932
      7.35157     11.40512      8.50881        -0.027770     -0.002539      0.048308
      7.35157      4.65048      8.50881        -0.027770      0.002539      0.048308
      6.12660     10.42917      8.76791         0.038768      0.098299     -0.044569
      6.12660      5.62643      8.76791         0.038768     -0.098299     -0.044569
      1.44440     10.13205      4.37959         0.028564      0.093101     -0.090195
      1.44440      5.92355      4.37959         0.028564     -0.093101     -0.090195
      1.99027     11.58781      4.55572         0.078968      0.029988      0.046491
      1.99027      4.46779      4.55572         0.078968     -0.029988      0.046491
      2.16761      8.02780      2.95658         0.025921      0.000000     -0.059883
      3.75551      8.02780      2.85083         0.010875      0.000000     -0.024734
      4.61709      8.02780     11.33781        -0.031188      0.000000      0.027164
      5.62478      8.02780     10.12919         0.099633      0.000000     -0.002861
      5.07627      0.00000      8.67870         0.100465      0.000000     -0.273505
     -0.68675      0.00000     11.75442        -0.015527      0.000000     -0.072224
      6.49614      0.00000     11.63591        -0.056834      0.000000      0.298090
      0.53283      0.00000     10.79146         0.008923      0.000000     -0.134567
      2.20972      2.70769      2.74871        -0.029787      0.104391     -0.051814
      2.20972     13.34791      2.74871        -0.029787     -0.104391     -0.051814
      0.89851      1.80166      2.48342         0.039847      0.081186      0.104659
      0.89851     14.25394      2.48342         0.039847     -0.081186      0.104659
      6.03730     13.03467     10.38142        -0.018967     -0.126605      0.101496
      6.03730      3.02093     10.38142        -0.018967      0.126605      0.101496
      5.76447     14.61457     10.28791        -0.053794     -0.013874     -0.045965
      5.76447      1.44103     10.28791        -0.053794      0.013874     -0.045965
     -0.04086      9.87753     10.03555        -0.159900     -0.188375     -0.057969
     -0.04086      6.17807     10.03555        -0.159900      0.188375     -0.057969
      1.24805     10.44233     10.76113         0.023192     -0.021356      0.081541
      1.24805      5.61327     10.76113         0.023192      0.021356      0.081541
      8.36420      1.87307      2.64739        -0.055562      0.137726     -0.005195
      8.36420     14.18253      2.64739        -0.055562     -0.137726     -0.005195
      7.17083      2.73655      2.19315         0.039670     -0.015734      0.077851
      7.17083     13.31905      2.19315         0.039670      0.015734      0.077851
      7.39316      0.00000      5.82445         0.128444      0.000000      0.070732
      5.53847      0.00000      7.21419         0.142257      0.000000      0.074631
 -----------------------------------------------------------------------------------
    total drift:                                0.012139      0.000000      0.003875


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -670.9901678490 eV

  energy  without entropy=     -670.9561228654  energy(sigma->0) =     -670.97314536
 
 d Force = 0.8646411E-02[ 0.109E-02, 0.162E-01]  d Energy = 0.8424958E-02 0.221E-03
 d Force =-0.1773884E+02[-0.177E+02,-0.178E+02]  d Ewald  =-0.1773896E+02 0.121E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3673684E-02  (-0.1751299E+01)
 number of electron     559.9999973 magnetization 
 augmentation part       34.6669924 magnetization 

  free energy =  -0.662811994863E+03  energy without entropy=  -0.662781791829E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4877030E-01  (-0.4523141E-01)
 number of electron     559.9999973 magnetization 
 augmentation part       34.5648571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4978
  0.4978

  free energy =  -0.662860765165E+03  energy without entropy=  -0.662813377756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9103059E-02  (-0.2986112E-02)
 number of electron     559.9999972 magnetization 
 augmentation part       34.7305289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5586
  0.9095  0.2077

  free energy =  -0.662869868224E+03  energy without entropy=  -0.662865195911E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1989135E-01  (-0.1386716E-02)
 number of electron     559.9999972 magnetization 
 augmentation part       34.6710353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6024
  0.9390  0.6485  0.2196

  free energy =  -0.662849976871E+03  energy without entropy=  -0.662822292314E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2642573E-04  (-0.4843353E-02)
 number of electron     559.9999973 magnetization 
 augmentation part       34.6533095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  1.8031  0.9640  0.2214  0.2214

  free energy =  -0.662849950445E+03  energy without entropy=  -0.662818454939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2279276E-03  (-0.4859737E-02)
 number of electron     559.9999973 magnetization 
 augmentation part       34.6187314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8593
  2.0768  0.9962  0.8035  0.2320  0.1882

  free energy =  -0.662849722517E+03  energy without entropy=  -0.662809000063E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1554153E-02  (-0.1865815E-02)
 number of electron     559.9999973 magnetization 
 augmentation part       34.6683857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9017
  2.2855  0.9746  0.9746  0.7574  0.2334  0.1848

  free energy =  -0.662848168364E+03  energy without entropy=  -0.662819556432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.4962039E-03  (-0.2309965E-03)
 number of electron     559.9999973 magnetization 
 augmentation part       34.6683857 magnetization 

  free energy =  -0.662847672161E+03  energy without entropy=  -0.662812647369E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0934       2 -39.0755       3 -38.1857       4 -38.1857       5 -39.3498
       6 -37.6639       7 -36.8804       8 -36.8804       9 -41.5413      10 -41.5413
      11 -44.8502      12 -44.8502      13 -44.4272      14 -45.0907      15 -44.4135
      16 -44.4135      17 -99.8310      18 -99.8310      19-100.0812      20-100.0812
      21 -95.7481      22 -95.7481      23 -95.8438      24 -95.8438      25 -97.1705
      26 -98.2540      27 -97.9522      28 -97.9522      29 -99.1882      30 -96.0105
      31 -95.8336      32 -95.8336      33 -79.5949      34 -79.5949      35 -79.6473
      36 -79.6473      37 -79.5545      38 -79.5545      39 -79.6939      40 -79.6939
      41 -79.9821      42 -79.9821      43 -79.6595      44 -79.6595      45 -78.9482
      46 -78.9482      47 -79.5349      48 -79.5349      49 -79.9760      50 -77.9542
      51 -77.9542      52 -80.1538      53 -80.1538      54 -80.2404      55 -80.2404
      56 -78.5073      57 -78.5073      58 -77.8285      59 -75.2539      60 -75.2539
      61 -75.5546      62 -75.5546      63 -75.3187      64 -75.3187      65 -75.3010
      66 -75.3010      67 -75.4381      68 -75.4381      69 -75.5868      70 -75.5868
      71 -75.5849      72 -75.5849      73 -75.7725      74 -75.7725      75 -81.6297
      76 -79.2284      77 -81.4779      78 -77.2535      79 -77.2535      80 -80.1936
      81 -80.1936      82 -81.1635      83 -81.1635      84 -77.3804      85 -77.3804
      86 -80.5375      87 -42.2886      88 -43.3609      89 -41.0264      90 -41.0264
      91 -41.9152      92 -41.9152      93 -43.1230      94 -43.1230      95 -43.5945
      96 -43.5945      97 -43.4143      98 -43.4143      99 -44.1471     100 -44.1471
     101 -42.0976     102 -42.0976     103 -42.4427     104 -42.4427     105 -41.7214
     106 -41.8640     107 -45.3085     108 -44.8118     109 -44.3072     110 -45.3988
     111 -43.9812     112 -45.2161     113 -39.6045     114 -39.6045     115 -40.9937
     116 -40.9937     117 -44.2253     118 -44.2253     119 -42.9685     120 -42.9685
     121 -44.1533     122 -44.1533     123 -45.0343     124 -45.0343     125 -41.0427
     126 -41.0427     127 -40.1621     128 -40.1621     129 -42.8847     130 -43.9255
 
 
 
 E-fermi :  -1.6389     XC(G=0):  -4.2091     alpha+bet : -3.1975

 Fermi energy:        -1.6388877267

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0451      2.00000
      2     -31.8146      2.00000
      3     -30.9215      2.00000
      4     -30.9214      2.00000
      5     -30.3830      2.00000
      6     -29.8134      2.00000
      7     -29.6243      2.00000
      8     -29.6226      2.00000
      9     -28.6034      2.00000
     10     -28.5966      2.00000
     11     -28.2398      2.00000
     12     -28.2330      2.00000
     13     -26.1381      2.00000
     14     -26.1306      2.00000
     15     -25.7066      2.00000
     16     -25.7017      2.00000
     17     -25.2678      2.00000
     18     -24.9701      2.00000
     19     -24.9635      2.00000
     20     -24.7937      2.00000
     21     -24.7815      2.00000
     22     -24.7671      2.00000
     23     -24.7334      2.00000
     24     -24.5802      2.00000
     25     -24.5494      2.00000
     26     -24.4725      2.00000
     27     -24.4103      2.00000
     28     -24.3285      2.00000
     29     -24.1898      2.00000
     30     -24.1886      2.00000
     31     -24.1679      2.00000
     32     -24.1665      2.00000
     33     -24.1248      2.00000
     34     -24.1243      2.00000
     35     -24.0570      2.00000
     36     -24.0561      2.00000
     37     -23.9852      2.00000
     38     -23.9641      2.00000
     39     -23.9557      2.00000
     40     -23.9302      2.00000
     41     -23.2431      2.00000
     42     -23.2161      2.00000
     43     -23.2144      2.00000
     44     -22.6008      2.00000
     45     -22.6003      2.00000
     46     -22.5440      2.00000
     47     -22.0119      2.00000
     48     -22.0076      2.00000
     49     -21.7610      2.00000
     50     -21.7589      2.00000
     51     -20.1395      2.00000
     52     -20.1349      2.00000
     53     -20.1245      2.00000
     54     -20.1188      2.00000
     55     -20.0310      2.00000
     56     -20.0300      2.00000
     57     -20.0062      2.00000
     58     -20.0044      2.00000
     59     -19.8958      2.00000
     60     -19.8944      2.00000
     61     -19.6556      2.00000
     62     -19.6479      2.00000
     63     -19.3226      2.00000
     64     -17.7040      2.00000
     65     -17.6643      2.00000
     66     -17.5213      2.00000
     67     -16.7339      2.00000
     68     -15.7901      2.00000
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     78     -14.5083      2.00000
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    300       2.1636      0.00000
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    302       2.3235      0.00000
    303       2.4051      0.00000
    304       2.4753      0.00000
    305       2.5040      0.00000
    306       2.5055      0.00000
    307       2.5979      0.00000
    308       2.6553      0.00000
    309       2.6888      0.00000
    310       2.7542      0.00000
    311       2.7955      0.00000
    312       2.8137      0.00000
    313       2.8331      0.00000
    314       2.9393      0.00000
    315       2.9415      0.00000
    316       3.0024      0.00000
    317       3.0367      0.00000
    318       3.0560      0.00000
    319       3.0723      0.00000
    320       3.1054      0.00000
    321       3.1626      0.00000
    322       3.1928      0.00000
    323       3.2253      0.00000
    324       3.3050      0.00000
    325       3.3076      0.00000
    326       3.3636      0.00000
    327       3.3930      0.00000
    328       3.4160      0.00000
    329       3.4424      0.00000
    330       3.4825      0.00000
    331       3.5280      0.00000
    332       3.5691      0.00000
    333       3.5703      0.00000
    334       3.5863      0.00000
    335       3.6301      0.00000
    336       3.6460      0.00000
    337       3.6590      0.00000
    338       3.7115      0.00000
    339       3.7420      0.00000
    340       3.8415      0.00000
    341       3.8597      0.00000
    342       3.8847      0.00000
    343       3.8905      0.00000
    344       3.9047      0.00000
    345       3.9220      0.00000
    346       3.9894      0.00000
    347       4.0043      0.00000
    348       4.0362      0.00000
    349       4.0501      0.00000
    350       4.1008      0.00000
    351       4.1039      0.00000
    352       4.1979      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.660  -0.240   0.000  -0.002   0.004   0.000  -0.002   0.003
 -0.240  -1.902   0.000  -0.003   0.006   0.000  -0.003   0.006
  0.000   0.000 -17.199  -0.000   0.000 -16.937  -0.000   0.000
 -0.002  -0.003  -0.000 -17.213  -0.003  -0.000 -16.950  -0.003
  0.004   0.006   0.000  -0.003 -17.214   0.000  -0.003 -16.952
  0.000   0.000 -16.937  -0.000   0.000 -16.672  -0.000   0.000
 -0.002  -0.003  -0.000 -16.950  -0.003  -0.000 -16.684  -0.003
  0.003   0.006   0.000  -0.003 -16.952   0.000  -0.003 -16.686
  0.000   0.000   0.005   0.000   0.000   0.004   0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.003   0.000   0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.005  -0.002
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.049   0.088   0.000   0.050  -0.090   0.000   0.000   0.002   0.002   0.004
 -0.006   0.215   0.000   0.102  -0.265   0.000  -0.074   0.210   0.000   0.000  -0.009  -0.010  -0.013
  0.000   0.000   3.935   0.000   0.000  -1.834   0.000   0.000  -0.084   0.067   0.000   0.000   0.000
 -0.049   0.102   0.000   2.844  -0.328   0.000  -0.906   0.284   0.000   0.000   0.016  -0.028  -0.046
  0.088  -0.265   0.000  -0.328   2.827   0.000   0.284  -0.900   0.000   0.000   0.039  -0.021  -0.012
  0.000   0.000  -1.834   0.000   0.000   1.749   0.000   0.000   0.068  -0.054   0.000   0.000   0.000
  0.050  -0.074   0.000  -0.906   0.284   0.000   0.978  -0.242   0.000   0.000  -0.007   0.018   0.040
 -0.090   0.210   0.000   0.284  -0.900   0.000  -0.242   0.981   0.000   0.000  -0.030   0.021   0.002
  0.000   0.000  -0.084   0.000   0.000   0.068   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.067   0.000   0.000  -0.054   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.016   0.039   0.000  -0.007  -0.030   0.000   0.000   0.003  -0.001  -0.000
  0.002  -0.010   0.000  -0.028  -0.021   0.000   0.018   0.021   0.000   0.000  -0.001   0.003   0.002
  0.004  -0.013   0.000  -0.046  -0.012   0.000   0.040   0.002   0.000   0.000  -0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196505
  Edisp (eV):   -8.18101

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88890.20265 88005.74794-99476.40946     0.00000     0.00000   381.42082
  Hartree 98056.37604 97825.29035-86077.97377     0.00000    -0.00000   242.44439
  E(xc)   -2501.37041 -2505.21680 -2506.78484     0.00000    -0.00000     0.77409
  Local  ************************177824.43673     0.00000     0.00000  -577.26578
  n-local  -662.22680  -680.63003  -683.93555    -0.00000    -0.00000    -3.27189
  augment   150.63341   159.60460   161.73070    -0.00000     0.00000    -1.96786
  Kinetic 10097.98768 10293.29104 10291.45094    -0.00000    -0.00000   -42.37663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.30877    -8.23696    -6.73707     0.00000    -0.00000     0.11232
  -------------------------------------------------------------------------------------
  Total      -9.65025     3.49636    -5.57441     0.00000     0.00000    -0.13054
  in kB      -4.19634     1.52037    -2.42399     0.00000     0.00000    -0.05676
  external pressure =       -1.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E+03 0.377E-11 0.777E+03   -.218E+03 -.111E-11 -.778E+03   -.230E+01 0.000E+00 0.120E+01   0.823E-01 -.260E-11 -.162E+00
   -.136E+03 -.127E-11 -.341E+02   0.138E+03 -.101E-11 0.318E+02   -.141E+01 0.000E+00 0.245E+01   0.714E-02 -.867E-13 -.231E+00
   0.132E+02 -.245E+02 0.119E+03   -.139E+02 0.238E+02 -.123E+03   0.609E+00 0.647E+00 0.422E+01   0.400E-02 -.237E-01 -.169E+00
   0.132E+02 0.245E+02 0.119E+03   -.139E+02 -.238E+02 -.123E+03   0.609E+00 -.647E+00 0.422E+01   0.400E-02 0.237E-01 -.169E+00
   -.118E+03 -.106E-11 0.824E+02   0.117E+03 -.701E-11 -.848E+02   0.857E+00 0.000E+00 0.240E+01   0.132E-01 0.515E-12 -.122E+00
   0.144E+03 -.715E-12 0.122E+04   -.140E+03 -.157E-12 -.122E+04   -.337E+01 0.000E+00 -.324E+01   0.241E-01 0.811E-12 -.466E-02
   -.142E+03 -.109E+03 0.981E+03   0.142E+03 0.107E+03 -.981E+03   0.348E+00 0.105E+01 0.608E+00   -.806E-01 0.195E-01 -.931E-01
   -.142E+03 0.109E+03 0.981E+03   0.142E+03 -.107E+03 -.981E+03   0.348E+00 -.105E+01 0.608E+00   -.806E-01 -.195E-01 -.931E-01
   0.133E+02 -.184E+02 0.943E+02   -.134E+02 0.183E+02 -.962E+02   0.857E-01 0.103E+00 0.185E+01   -.118E-02 -.173E-01 -.467E-01
   0.133E+02 0.184E+02 0.943E+02   -.134E+02 -.183E+02 -.962E+02   0.857E-01 -.103E+00 0.185E+01   -.118E-02 0.173E-01 -.467E-01
   0.127E+02 0.142E+02 -.188E+03   -.132E+02 -.136E+02 0.188E+03   0.518E+00 -.640E+00 -.447E-02   -.384E-02 0.168E-01 -.324E-01
   0.127E+02 -.142E+02 -.188E+03   -.132E+02 0.136E+02 0.188E+03   0.518E+00 0.640E+00 -.447E-02   -.384E-02 -.168E-01 -.324E-01
   -.915E+01 -.574E-12 -.226E+03   0.878E+01 0.287E-13 0.226E+03   0.203E+00 0.000E+00 0.396E+00   -.242E-02 -.223E-12 -.153E-01
   0.988E+01 0.540E-13 -.251E+03   -.948E+01 -.575E-13 0.248E+03   -.339E+00 0.000E+00 0.331E+01   0.133E-02 0.175E-12 -.478E-01
   0.177E+02 -.147E+02 -.154E+03   -.172E+02 0.146E+02 0.153E+03   -.671E+00 0.663E-01 0.378E+00   0.119E-02 0.911E-02 -.274E-01
   0.177E+02 0.147E+02 -.154E+03   -.172E+02 -.146E+02 0.153E+03   -.671E+00 -.663E-01 0.378E+00   0.119E-02 -.911E-02 -.274E-01
   -.235E+02 0.463E+02 -.304E+03   0.258E+02 -.447E+02 0.298E+03   -.213E+01 -.166E+01 0.621E+01   -.642E-02 0.716E-02 -.814E-01
   -.235E+02 -.463E+02 -.304E+03   0.258E+02 0.447E+02 0.298E+03   -.213E+01 0.166E+01 0.621E+01   -.642E-02 -.716E-02 -.814E-01
   -.234E+00 0.381E+02 -.377E+03   0.123E+00 -.351E+02 0.377E+03   0.109E+00 -.300E+01 0.668E+00   0.910E-02 0.529E-01 -.143E+00
   -.234E+00 -.381E+02 -.377E+03   0.123E+00 0.351E+02 0.377E+03   0.109E+00 0.300E+01 0.668E+00   0.910E-02 -.529E-01 -.143E+00
   0.450E+02 0.316E+02 0.735E+03   -.458E+02 -.297E+02 -.738E+03   0.773E+00 -.194E+01 0.384E+01   -.161E-01 0.511E-01 -.962E-01
   0.450E+02 -.316E+02 0.735E+03   -.458E+02 0.297E+02 -.738E+03   0.773E+00 0.194E+01 0.384E+01   -.161E-01 -.511E-01 -.962E-01
   -.422E+02 0.606E+02 0.641E+03   0.432E+02 -.599E+02 -.646E+03   -.958E+00 -.816E+00 0.451E+01   0.967E-02 0.382E-01 -.625E-01
   -.422E+02 -.606E+02 0.641E+03   0.432E+02 0.599E+02 -.646E+03   -.958E+00 0.816E+00 0.451E+01   0.967E-02 -.382E-01 -.625E-01
   0.137E+03 -.283E-12 -.596E+02   -.138E+03 -.129E-11 0.592E+02   0.550E+00 0.000E+00 0.668E+00   -.120E-01 0.309E-12 -.190E+00
   0.720E+02 0.608E-11 -.795E+03   -.727E+02 -.178E-12 0.795E+03   0.710E+00 0.000E+00 -.165E+00   -.136E-01 0.164E-11 -.756E-01
   0.566E+02 -.970E+02 -.271E+03   -.571E+02 0.978E+02 0.270E+03   0.526E+00 -.794E+00 0.144E+01   0.802E-02 0.122E-01 -.891E-01
   0.566E+02 0.970E+02 -.271E+03   -.571E+02 -.978E+02 0.270E+03   0.526E+00 0.794E+00 0.144E+01   0.802E-02 -.122E-01 -.891E-01
   0.789E+02 0.174E-11 0.195E+03   -.813E+02 0.255E-12 -.200E+03   0.220E+01 0.000E+00 0.494E+01   -.215E-01 0.793E-12 -.106E+00
   0.705E+02 0.225E-11 0.692E+03   -.712E+02 -.453E-11 -.693E+03   0.764E+00 0.000E+00 0.113E+01   -.181E-01 0.201E-11 -.694E-01
   -.344E+02 -.721E+02 0.272E+03   0.340E+02 0.721E+02 -.272E+03   0.414E+00 0.539E-01 0.685E+00   0.166E-01 0.366E-02 -.148E+00
   -.344E+02 0.721E+02 0.272E+03   0.340E+02 -.721E+02 -.272E+03   0.414E+00 -.539E-01 0.685E+00   0.166E-01 -.366E-02 -.148E+00
   0.168E+02 -.901E+02 -.878E+03   -.173E+02 0.110E+03 0.918E+03   0.556E+00 -.204E+02 -.395E+02   0.170E-01 0.845E-01 -.101E+00
   0.168E+02 0.901E+02 -.878E+03   -.173E+02 -.110E+03 0.918E+03   0.556E+00 0.204E+02 -.395E+02   0.170E-01 -.845E-01 -.101E+00
   -.719E+02 0.304E+03 -.509E+03   0.774E+02 -.339E+03 0.521E+03   -.540E+01 0.350E+02 -.126E+02   -.143E-01 0.377E-01 -.105E+00
   -.719E+02 -.304E+03 -.509E+03   0.774E+02 0.339E+03 0.521E+03   -.540E+01 -.350E+02 -.126E+02   -.143E-01 -.377E-01 -.105E+00
   0.215E+03 0.417E+02 -.167E+03   -.254E+03 -.425E+02 0.150E+03   0.385E+02 0.751E+00 0.173E+02   -.478E-02 0.200E-01 -.832E-01
   0.215E+03 -.417E+02 -.167E+03   -.254E+03 0.425E+02 0.150E+03   0.385E+02 -.751E+00 0.173E+02   -.478E-02 -.200E-01 -.832E-01
   -.605E+02 -.121E+03 -.677E+03   0.669E+02 0.142E+03 0.703E+03   -.627E+01 -.207E+02 -.259E+02   -.563E-02 0.312E-02 -.646E-01
   -.605E+02 0.121E+03 -.677E+03   0.669E+02 -.142E+03 0.703E+03   -.627E+01 0.207E+02 -.259E+02   -.563E-02 -.312E-02 -.646E-01
   -.141E+03 0.224E+03 -.487E+03   0.160E+03 -.258E+03 0.489E+03   -.190E+02 0.339E+02 -.190E+01   0.302E-01 0.520E-01 -.194E+00
   -.141E+03 -.224E+03 -.487E+03   0.160E+03 0.258E+03 0.489E+03   -.190E+02 -.339E+02 -.190E+01   0.302E-01 -.520E-01 -.194E+00
   0.257E+03 0.244E+02 -.163E+03   -.295E+03 -.292E+02 0.137E+03   0.388E+02 0.488E+01 0.260E+02   -.753E-02 0.359E-01 -.148E+00
   0.257E+03 -.244E+02 -.163E+03   -.295E+03 0.292E+02 0.137E+03   0.388E+02 -.488E+01 0.260E+02   -.753E-02 -.359E-01 -.148E+00
   -.184E+03 -.481E+02 0.730E+02   0.214E+03 0.594E+02 -.115E+03   -.300E+02 -.113E+02 0.419E+02   -.637E-02 0.119E-01 -.911E-01
   -.184E+03 0.481E+02 0.730E+02   0.214E+03 -.594E+02 -.115E+03   -.300E+02 0.113E+02 0.419E+02   -.637E-02 -.119E-01 -.911E-01
   -.174E+03 -.471E+02 -.569E+02   0.206E+03 0.625E+02 0.233E+02   -.313E+02 -.154E+02 0.336E+02   0.372E-02 0.296E-01 -.121E+00
   -.174E+03 0.471E+02 -.569E+02   0.206E+03 -.625E+02 0.233E+02   -.313E+02 0.154E+02 0.336E+02   0.372E-02 -.296E-01 -.121E+00
   0.797E+02 -.315E-12 -.545E+03   -.571E+02 -.297E-12 0.554E+03   -.226E+02 0.000E+00 -.906E+01   -.703E-01 0.735E-12 -.232E+00
   0.330E+02 0.422E+02 -.279E+01   -.237E+02 -.469E+01 0.152E+02   -.922E+01 -.375E+02 -.123E+02   0.329E-02 -.207E-01 -.134E+00
   0.330E+02 -.422E+02 -.279E+01   -.237E+02 0.469E+01 0.152E+02   -.922E+01 0.375E+02 -.123E+02   0.329E-02 0.207E-01 -.134E+00
   -.780E+02 -.179E+02 -.747E+03   0.846E+02 -.193E+01 0.776E+03   -.661E+01 0.198E+02 -.298E+02   0.744E-02 0.237E-01 -.593E-01
   -.780E+02 0.179E+02 -.747E+03   0.846E+02 0.193E+01 0.776E+03   -.661E+01 -.198E+02 -.298E+02   0.744E-02 -.237E-01 -.593E-01
   -.316E+02 0.128E+03 -.692E+03   0.161E+02 -.101E+03 0.712E+03   0.155E+02 -.278E+02 -.198E+02   0.201E-01 0.589E-01 -.851E-01
   -.316E+02 -.128E+03 -.692E+03   0.161E+02 0.101E+03 0.712E+03   0.155E+02 0.278E+02 -.198E+02   0.201E-01 -.589E-01 -.851E-01
   -.197E+02 0.202E+02 0.147E+03   0.137E+02 -.143E+02 -.187E+03   0.595E+01 -.585E+01 0.407E+02   -.132E-01 -.250E-01 -.132E+00
   -.197E+02 -.202E+02 0.147E+03   0.137E+02 0.143E+02 -.187E+03   0.595E+01 0.585E+01 0.407E+02   -.132E-01 0.250E-01 -.132E+00
   -.605E+02 0.623E-12 0.467E+03   0.570E+02 -.131E-11 -.511E+03   0.354E+01 0.000E+00 0.442E+02   -.198E-01 -.659E-12 -.107E+00
   -.145E+03 -.194E+03 0.916E+03   0.160E+03 0.231E+03 -.944E+03   -.148E+02 -.372E+02 0.276E+02   -.411E-02 0.643E-02 0.126E-02
   -.145E+03 0.194E+03 0.916E+03   0.160E+03 -.231E+03 -.944E+03   -.148E+02 0.372E+02 0.276E+02   -.411E-02 -.643E-02 0.126E-02
   0.543E+01 0.320E+03 0.723E+03   0.160E+01 -.362E+03 -.726E+03   -.702E+01 0.412E+02 0.305E+01   -.151E-01 0.127E+00 -.608E-01
   0.543E+01 -.320E+03 0.723E+03   0.160E+01 0.362E+03 -.726E+03   -.702E+01 -.412E+02 0.305E+01   -.151E-01 -.127E+00 -.608E-01
   -.183E+03 -.106E+03 0.990E+03   0.215E+03 0.126E+03 -.102E+04   -.327E+02 -.204E+02 0.299E+02   -.927E-01 0.803E-02 0.553E-01
   -.183E+03 0.106E+03 0.990E+03   0.215E+03 -.126E+03 -.102E+04   -.327E+02 0.204E+02 0.299E+02   -.927E-01 -.803E-02 0.553E-01
   0.315E+03 0.475E+01 0.892E+03   -.360E+03 0.122E+01 -.912E+03   0.445E+02 -.600E+01 0.199E+02   0.966E-01 0.167E-01 0.165E-01
   0.315E+03 -.475E+01 0.892E+03   -.360E+03 -.122E+01 -.912E+03   0.445E+02 0.600E+01 0.199E+02   0.966E-01 -.167E-01 0.165E-01
   0.769E+02 0.181E+03 0.852E+03   -.993E+02 -.212E+03 -.878E+03   0.224E+02 0.303E+02 0.252E+02   0.103E-01 0.378E-01 0.755E-02
   0.769E+02 -.181E+03 0.852E+03   -.993E+02 0.212E+03 -.878E+03   0.224E+02 -.303E+02 0.252E+02   0.103E-01 -.378E-01 0.755E-02
   -.213E+03 0.209E+03 0.504E+03   0.245E+03 -.231E+03 -.490E+03   -.326E+02 0.226E+02 -.138E+02   -.213E-01 0.374E-01 -.673E-01
   -.213E+03 -.209E+03 0.504E+03   0.245E+03 0.231E+03 -.490E+03   -.326E+02 -.226E+02 -.138E+02   -.213E-01 -.374E-01 -.673E-01
   0.242E+02 -.132E+03 0.252E+03   -.218E+02 0.152E+03 -.219E+03   -.251E+01 -.196E+02 -.328E+02   -.139E-01 -.676E-02 -.187E+00
   0.242E+02 0.132E+03 0.252E+03   -.218E+02 -.152E+03 -.219E+03   -.251E+01 0.196E+02 -.328E+02   -.139E-01 0.676E-02 -.187E+00
   0.917E+02 -.124E+02 0.240E+03   -.108E+03 0.259E+02 -.212E+03   0.159E+02 -.135E+02 -.276E+02   0.853E-02 0.283E-01 -.943E-01
   0.917E+02 0.124E+02 0.240E+03   -.108E+03 -.259E+02 -.212E+03   0.159E+02 0.135E+02 -.276E+02   0.853E-02 -.283E-01 -.943E-01
   -.131E+02 0.166E-11 -.789E+03   -.122E+02 -.899E-13 0.766E+03   0.252E+02 0.000E+00 0.228E+02   0.115E+00 0.935E-12 -.101E+00
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 -----------------------------------------------------------------------------------------------
   -.234E+02 0.105E-09 -.216E+03   -.995E-13 0.566E-13 0.606E-11   0.237E+02 0.000E+00 0.224E+03   -.249E+00 -.980E-11 -.801E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42622      8.02780      1.45354        -0.064799      0.000000      0.009382
      4.31211      8.02780      5.39026         0.040035      0.000000     -0.024646
      5.50114     12.92239      4.25490         0.040136      0.006594      0.078491
      5.50114      3.13321      4.25490         0.040136     -0.006594      0.078491
      1.02155      0.00000      4.75810         0.076266      0.000000     -0.142399
      2.06934      0.00000     -0.36360         0.013899      0.000000      0.061187
      3.02815      5.61776      1.10635        -0.002298     -0.033169      0.030181
      3.02815     10.43784      1.10635        -0.002298      0.033169      0.030181
      9.52771     11.86624      2.79071         0.006554      0.003858     -0.050021
      9.52771      4.18936      2.79071         0.006554     -0.003858     -0.050021
      1.13580     11.84787      8.47303        -0.005480     -0.042289      0.016226
      1.13580      4.20773      8.47303        -0.005480      0.042289      0.016226
      7.66999      0.00000      9.24357        -0.242634      0.000000     -0.004458
      3.19277      8.02780      8.89512         0.033336      0.000000      0.003918
      5.27564     12.94895      8.01402        -0.023388      0.052763      0.044986
      5.27564      3.10665      8.01402        -0.023388     -0.052763      0.044986
      8.38791     13.49596      7.30704         0.071904      0.044451     -0.176557
      8.38791      2.55964      7.30704         0.071904     -0.044451     -0.176557
      3.50164     10.85569      7.56973         0.014070     -0.016454      0.021469
      3.50164      5.19991      7.56973         0.014070      0.016454      0.021469
      9.43966      5.60438      0.51378        -0.039605     -0.061638     -0.099617
      9.43966     10.45122      0.51378        -0.039605      0.061638     -0.099617
      4.45697      2.70583      1.22618         0.065467     -0.116041     -0.068849
      4.45697     13.34977      1.22618         0.065467      0.116041     -0.068849
      1.08790      8.02780      5.36733         0.007358      0.000000     -0.016639
      8.25304      8.02780      9.85422         0.039687      0.000000      0.058264
      3.54104     14.35422      7.03961         0.051958      0.000775      0.086884
      3.54104      1.70138      7.03961         0.051958     -0.000775      0.086884
      6.70727      0.00000      4.73867        -0.141620      0.000000     -0.147696
     -0.18609      0.00000      1.92527         0.008508      0.000000      0.068550
      5.60759      6.12121      3.58141        -0.025346      0.053613     -0.039699
      5.60759      9.93439      3.58141        -0.025346     -0.053613     -0.039699
      3.38322     11.60927      8.87097        -0.010564     -0.038473      0.080815
      3.38322      4.44633      8.87097        -0.010564      0.038473      0.080815
      8.82112     12.17340      7.92406         0.122593     -0.019746      0.007322
      8.82112      3.88220      7.92406         0.122593      0.019746      0.007322
      6.95125     13.40362      6.97185        -0.308415     -0.031067     -0.013457
      6.95125      2.65198      6.97185        -0.308415      0.031067     -0.013457
      8.53634     14.52167      8.42491         0.129586     -0.031578      0.134519
      8.53634      1.53393      8.42491         0.129586      0.031578      0.134519
      3.96550      9.45472      7.84272        -0.010076      0.045120      0.025075
      3.96550      6.60088      7.84272        -0.010076     -0.045120      0.025075
      2.13521     10.85707      6.98214        -0.138725      0.034401     -0.044049
      2.13521      5.19853      6.98214        -0.138725     -0.034401     -0.044049
      9.22785     13.85852      6.19277         0.061113      0.098144     -0.001641
      9.22785      2.19708      6.19277         0.061113     -0.098144     -0.001641
      4.51889     11.48826      6.72079         0.053036     -0.001718     -0.088785
      4.51889      4.56734      6.72079         0.053036      0.001718     -0.088785
      1.33283      8.02780      8.31260        -0.108935      0.000000     -0.124906
      8.38007     10.88042      4.36489         0.049583      0.041252      0.034766
      8.38007      5.17518      4.36489         0.049583     -0.041252      0.034766
      1.44914     13.75811      9.09987        -0.004254     -0.001100     -0.071044
      1.44914      2.29749      9.09987        -0.004254      0.001100     -0.071044
      6.43322     11.35217      8.88392         0.034667     -0.064941      0.091265
      6.43322      4.70343      8.88392         0.034667      0.064941      0.091265
      1.58207     10.98688      3.91156        -0.008607     -0.002657      0.002942
      1.58207      5.06872      3.91156        -0.008607      0.002657      0.002942
      2.92956      8.02780      2.33538         0.017716      0.000000     -0.017243
      4.81876      3.89061      0.43765        -0.025617     -0.017351     -0.025353
      4.81876     12.16499      0.43765        -0.025617      0.017351     -0.025353
      0.10188      4.11954      0.76107         0.028255      0.143227     -0.077995
      0.10188     11.93606      0.76107         0.028255     -0.143227     -0.077995
      0.89780      6.18272     -0.32149        -0.058622     -0.061212      0.053008
      0.89780      9.87288     -0.32149        -0.058622      0.061212      0.053008
      8.09507      5.85085     -0.02058         0.041069     -0.056087     -0.016420
      8.09507     10.20475     -0.02058         0.041069      0.056087     -0.016420
      3.68349      1.72759      0.44671         0.002902     -0.001241      0.109149
      3.68349     14.32801      0.44671         0.002902      0.001241      0.109149
      5.68336      2.08681      1.83077         0.001429     -0.023046      0.041986
      5.68336     13.96879      1.83077         0.001429      0.023046      0.041986
      9.51412      6.16031      1.95629         0.008119     -0.021413      0.041501
      9.51412      9.89529      1.95629         0.008119      0.021413      0.041501
      3.59161      3.15912      2.42854        -0.054268      0.042370      0.078833
      3.59161     12.89648      2.42854        -0.054268     -0.042370      0.078833
      4.66018      8.02780     10.35825        -0.039515      0.000000     -0.004546
      6.32302      0.00000     10.69266         0.064785      0.000000     -0.141139
     -0.43494      0.00000     10.81911         0.124142      0.000000      0.069580
      1.23359      2.51188      3.08182        -0.062295     -0.014847      0.046860
      1.23359     13.54372      3.08182        -0.062295      0.014847      0.046860
      5.50985     13.70347      9.91290         0.049368      0.016868     -0.039739
      5.50985      2.35213      9.91290         0.049368     -0.016868     -0.039739
      0.63596     10.59721     10.01636         0.034113      0.091969     -0.032944
      0.63596      5.45839     10.01636         0.034113     -0.091969     -0.032944
      7.98648      2.76977      2.80466        -0.112361     -0.057536     -0.123995
      7.98648     13.28583      2.80466        -0.112361      0.057536     -0.123995
      5.88744      0.00000      8.13374         0.146384      0.000000     -0.007453
      1.20996      8.02780      7.27866         0.006885      0.000000      0.102493
      0.42675      8.02780      8.72095         0.069736      0.000000      0.021208
      7.46133     10.60930      4.06253        -0.006619     -0.005946     -0.013299
      7.46133      5.44630      4.06253        -0.006619      0.005946     -0.013299
      8.84475     10.02207      4.40759        -0.005556     -0.009040      0.040365
      8.84475      6.03353      4.40759        -0.005556      0.009040      0.040365
      2.18804     14.09801      8.50223         0.005339      0.021524      0.039811
      2.18804      1.95759      8.50223         0.005339     -0.021524      0.039811
      0.63108     14.27762      8.87766        -0.012350     -0.078197      0.031646
      0.63108      1.77798      8.87766        -0.012350      0.078197      0.031646
      7.35477     11.41572      8.51028        -0.026469     -0.012374      0.040590
      7.35477      4.63988      8.51028        -0.026469      0.012374      0.040590
      6.13273     10.43410      8.75956         0.022007      0.039432     -0.051470
      6.13273      5.62150      8.75956         0.022007     -0.039432     -0.051470
      1.44675     10.13157      4.37482         0.010606     -0.025374     -0.016137
      1.44675      5.92403      4.37482         0.010606      0.025374     -0.016137
      1.99289     11.58553      4.55642         0.060991      0.005289      0.022386
      1.99289      4.47007      4.55642         0.060991     -0.005289      0.022386
      2.16906      8.02780      2.94699         0.009735      0.000000     -0.033243
      3.75747      8.02780      2.84948         0.035673      0.000000     -0.008321
      4.60987      8.02780     11.33272        -0.027838      0.000000     -0.012523
      5.62324      8.02780     10.12558         0.032050      0.000000      0.015035
      5.06697      0.00000      8.66166        -0.024196      0.000000     -0.170023
     -0.67897      0.00000     11.75998         0.004895      0.000000     -0.081912
      6.50687      0.00000     11.63952        -0.077997      0.000000      0.190024
      0.53987      0.00000     10.79169        -0.068320      0.000000     -0.113466
      2.20572      2.71268      2.75049        -0.002804      0.071793     -0.068748
      2.20572     13.34292      2.75049        -0.002804     -0.071793     -0.068748
      0.89842      1.80468      2.47754         0.015099     -0.010168      0.034673
      0.89842     14.25092      2.47754         0.015099      0.010168      0.034673
      6.03491     13.03854     10.39049        -0.056090     -0.078810      0.058639
      6.03491      3.01706     10.39049        -0.056090      0.078810      0.058639
      5.76753     14.61865     10.28585        -0.055615      0.001799     -0.015558
      5.76753      1.43695     10.28585        -0.055615     -0.001799     -0.015558
     -0.04706      9.87262     10.03537        -0.042488     -0.074238     -0.058078
     -0.04706      6.18298     10.03537        -0.042488      0.074238     -0.058078
      1.24381     10.44604     10.76199        -0.043819     -0.013156      0.001992
      1.24381      5.60956     10.76199        -0.043819      0.013156      0.001992
      8.36861      1.87472      2.64058        -0.005400     -0.006274     -0.024567
      8.36861     14.18088      2.64058        -0.005400      0.006274     -0.024567
      7.17207      2.73609      2.19401         0.060201     -0.026375      0.089857
      7.17207     13.31951      2.19401         0.060201      0.026375      0.089857
      7.40457      0.00000      5.81307         0.125705      0.000000      0.043640
      5.55421      0.00000      7.20903         0.152995      0.000000      0.070892
 -----------------------------------------------------------------------------------
    total drift:                               -0.001763      0.000000     -0.008633


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.0286817181 eV

  energy  without entropy=     -670.9936569260  energy(sigma->0) =     -671.01116932
 
 d Force = 0.3851769E-01[ 0.259E-01, 0.511E-01]  d Energy = 0.3851387E-01 0.382E-05
 d Force =-0.3193463E+02[-0.317E+02,-0.321E+02]  d Ewald  =-0.3193495E+02 0.325E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.038514  1 .order   -0.038518   -0.051142   -0.025894
  (g-gl).g = 0.125E+00      g.g   = 0.128E+00  gl.gl    = 0.157E+00
 g(Force)  = 0.128E+00   g(Stress)= 0.000E+00 ortho     = 0.441E-02
 gamma     =   0.79611
 trial     =   0.38781
 opt step  =   0.78555  (harmonic =   0.78555) maximal distance =0.03187964
 next E    =  -671.041964   (d E  =  -0.05180)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2307094E-01  (-0.1842444E+01)
 number of electron     559.9999938 magnetization 
 augmentation part       34.6753678 magnetization 

  free energy =  -0.662825097422E+03  energy without entropy=  -0.662794086743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4816761E-01  (-0.4816928E-01)
 number of electron     559.9999939 magnetization 
 augmentation part       34.5919287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5507
  0.5507

  free energy =  -0.662873265035E+03  energy without entropy=  -0.662828047907E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1001691E-01  (-0.1498598E-01)
 number of electron     559.9999938 magnetization 
 augmentation part       34.7384783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5626
  0.8848  0.2404

  free energy =  -0.662883281943E+03  energy without entropy=  -0.662876085997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1057914E-01  (-0.1412518E-02)
 number of electron     559.9999938 magnetization 
 augmentation part       34.6287338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4640
  0.9375  0.2818  0.1727

  free energy =  -0.662872702806E+03  energy without entropy=  -0.662832608616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.8165310E-02  (-0.2817614E-02)
 number of electron     559.9999938 magnetization 
 augmentation part       34.6917012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  1.7092  0.8952  0.3374  0.1473

  free energy =  -0.662864537495E+03  energy without entropy=  -0.662840516506E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2626532E-02  (-0.2109784E-02)
 number of electron     559.9999939 magnetization 
 augmentation part       34.6133690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.0442  1.0076  0.4231  0.4231  0.1464

  free energy =  -0.662867164028E+03  energy without entropy=  -0.662824749479E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.4109095E-02  (-0.5429577E-02)
 number of electron     559.9999938 magnetization 
 augmentation part       34.6768103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8519
  2.3054  0.9345  0.9345  0.3954  0.3954  0.1463

  free energy =  -0.662863054933E+03  energy without entropy=  -0.662833440621E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.5955051E-03  (-0.2534292E-03)
 number of electron     559.9999938 magnetization 
 augmentation part       34.6768103 magnetization 

  free energy =  -0.662862459428E+03  energy without entropy=  -0.662829205655E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1135       2 -39.0896       3 -38.1906       4 -38.1906       5 -39.3366
       6 -37.6565       7 -36.8913       8 -36.8913       9 -41.5605      10 -41.5605
      11 -44.8464      12 -44.8464      13 -44.4007      14 -45.0718      15 -44.4108
      16 -44.4108      17 -99.8128      18 -99.8128      19-100.0816      20-100.0816
      21 -95.7559      22 -95.7559      23 -95.8502      24 -95.8502      25 -97.1938
      26 -98.2827      27 -97.9574      28 -97.9574      29 -99.1802      30 -95.9822
      31 -95.8511      32 -95.8511      33 -79.5941      34 -79.5941      35 -79.6480
      36 -79.6480      37 -79.5740      38 -79.5740      39 -79.6587      40 -79.6587
      41 -79.9694      42 -79.9694      43 -79.6637      44 -79.6637      45 -78.9002
      46 -78.9002      47 -79.5511      48 -79.5511      49 -79.9664      50 -77.9711
      51 -77.9711      52 -80.1366      53 -80.1366      54 -80.2382      55 -80.2382
      56 -78.5335      57 -78.5335      58 -77.8564      59 -75.2718      60 -75.2718
      61 -75.5392      62 -75.5392      63 -75.3263      64 -75.3263      65 -75.3008
      66 -75.3008      67 -75.4142      68 -75.4142      69 -75.6078      70 -75.6078
      71 -75.6445      72 -75.6445      73 -75.7828      74 -75.7828      75 -81.6270
      76 -79.2172      77 -81.4257      78 -77.2557      79 -77.2557      80 -80.1851
      81 -80.1851      82 -81.1509      83 -81.1509      84 -77.3862      85 -77.3862
      86 -80.5516      87 -42.2536      88 -43.3160      89 -41.0495      90 -41.0495
      91 -41.9383      92 -41.9383      93 -43.1140      94 -43.1140      95 -43.5726
      96 -43.5726      97 -43.4124      98 -43.4124      99 -44.1623     100 -44.1623
     101 -42.1639     102 -42.1639     103 -42.4572     104 -42.4572     105 -41.7612
     106 -41.8994     107 -45.2916     108 -44.7991     109 -44.3456     110 -45.3528
     111 -43.9463     112 -45.1554     113 -39.6234     114 -39.6234     115 -41.0244
     116 -41.0244     117 -44.2019     118 -44.2019     119 -42.9643     120 -42.9643
     121 -44.0895     122 -44.0895     123 -44.9955     124 -44.9955     125 -41.0746
     126 -41.0746     127 -40.1754     128 -40.1754     129 -42.8635     130 -43.9328
 
 
 
 E-fermi :  -1.6389     XC(G=0):  -4.2110     alpha+bet : -3.1975

 Fermi energy:        -1.6388884358

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0315      2.00000
      2     -31.8285      2.00000
      3     -30.9268      2.00000
      4     -30.9268      2.00000
      5     -30.3754      2.00000
      6     -29.8336      2.00000
      7     -29.6356      2.00000
      8     -29.6339      2.00000
      9     -28.6154      2.00000
     10     -28.6088      2.00000
     11     -28.2456      2.00000
     12     -28.2388      2.00000
     13     -26.1246      2.00000
     14     -26.0690      2.00000
     15     -25.6659      2.00000
     16     -25.6609      2.00000
     17     -25.2910      2.00000
     18     -24.9696      2.00000
     19     -24.9619      2.00000
     20     -24.7842      2.00000
     21     -24.7675      2.00000
     22     -24.7581      2.00000
     23     -24.7250      2.00000
     24     -24.5767      2.00000
     25     -24.5548      2.00000
     26     -24.4821      2.00000
     27     -24.4175      2.00000
     28     -24.3005      2.00000
     29     -24.2007      2.00000
     30     -24.1994      2.00000
     31     -24.1970      2.00000
     32     -24.1955      2.00000
     33     -24.1614      2.00000
     34     -24.1609      2.00000
     35     -24.0660      2.00000
     36     -24.0648      2.00000
     37     -23.9817      2.00000
     38     -23.9588      2.00000
     39     -23.9073      2.00000
     40     -23.8837      2.00000
     41     -23.2512      2.00000
     42     -23.2495      2.00000
     43     -23.2230      2.00000
     44     -22.6205      2.00000
     45     -22.6200      2.00000
     46     -22.5783      2.00000
     47     -22.0317      2.00000
     48     -22.0274      2.00000
     49     -21.7798      2.00000
     50     -21.7777      2.00000
     51     -20.1610      2.00000
     52     -20.1552      2.00000
     53     -20.1069      2.00000
     54     -20.1020      2.00000
     55     -20.0464      2.00000
     56     -20.0451      2.00000
     57     -20.0290      2.00000
     58     -20.0267      2.00000
     59     -19.9178      2.00000
     60     -19.9161      2.00000
     61     -19.6972      2.00000
     62     -19.6904      2.00000
     63     -19.3090      2.00000
     64     -17.7358      2.00000
     65     -17.6746      2.00000
     66     -17.5314      2.00000
     67     -16.7565      2.00000
     68     -15.7626      2.00000
     69     -15.7534      2.00000
     70     -15.6631      2.00000
     71     -15.5703      2.00000
     72     -15.4687      2.00000
     73     -15.4025      2.00000
     74     -15.3001      2.00000
     75     -15.0999      2.00000
     76     -15.0877      2.00000
     77     -14.5381      2.00000
     78     -14.5140      2.00000
     79     -14.4341      2.00000
     80     -14.4261      2.00000
     81     -14.3929      2.00000
     82     -14.3886      2.00000
     83     -14.2442      2.00000
     84     -14.2117      2.00000
     85     -14.0872      2.00000
     86     -13.9557      2.00000
     87     -13.9377      2.00000
     88     -13.9296      2.00000
     89     -13.9083      2.00000
     90     -13.8798      2.00000
     91     -13.8603      2.00000
     92     -13.5454      2.00000
     93     -13.4982      2.00000
     94     -13.3828      2.00000
     95     -13.3379      2.00000
     96     -13.3162      2.00000
     97     -13.2812      2.00000
     98     -13.2414      2.00000
     99     -13.2337      2.00000
    100     -13.1781      2.00000
    101     -13.1511      2.00000
    102     -13.0883      2.00000
    103     -13.0854      2.00000
    104     -13.0065      2.00000
    105     -12.9523      2.00000
    106     -12.8801      2.00000
    107     -12.6500      2.00000
    108     -12.6099      2.00000
    109     -12.4745      2.00000
    110     -12.2570      2.00000
    111     -12.0967      2.00000
    112     -11.9575      2.00000
    113     -11.8194      2.00000
    114     -11.6972      2.00000
    115     -11.6819      2.00000
    116     -11.5945      2.00000
    117     -11.5399      2.00000
    118     -11.5043      2.00000
    119     -11.3220      2.00000
    120     -11.3004      2.00000
    121     -11.2214      2.00000
    122     -11.2044      2.00000
    123     -11.1713      2.00000
    124     -10.9212      2.00000
    125     -10.7963      2.00000
    126     -10.7724      2.00000
    127     -10.6999      2.00000
    128     -10.6273      2.00000
    129     -10.6212      2.00000
    130     -10.5966      2.00000
    131     -10.5848      2.00000
    132     -10.5299      2.00000
    133     -10.2478      2.00000
    134     -10.2475      2.00000
    135     -10.1801      2.00000
    136     -10.1519      2.00000
    137     -10.0792      2.00000
    138      -9.9114      2.00000
    139      -9.8129      2.00000
    140      -9.6717      2.00000
    141      -9.6438      2.00000
    142      -9.6428      2.00000
    143      -9.6369      2.00000
    144      -9.5616      2.00000
    145      -9.5093      2.00000
    146      -9.4883      2.00000
    147      -9.3288      2.00000
    148      -9.2745      2.00000
    149      -9.1644      2.00000
    150      -9.0946      2.00000
    151      -9.0935      2.00000
    152      -8.7892      2.00000
    153      -8.7089      2.00000
    154      -8.6609      2.00000
    155      -8.6325      2.00000
    156      -8.5227      2.00000
    157      -8.4155      2.00000
    158      -8.3816      2.00000
    159      -8.3397      2.00000
    160      -8.2544      2.00000
    161      -8.2364      2.00000
    162      -8.1571      2.00000
    163      -8.0926      2.00000
    164      -8.0915      2.00000
    165      -8.0051      2.00000
    166      -7.9856      2.00000
    167      -7.9422      2.00000
    168      -7.9403      2.00000
    169      -7.9067      2.00000
    170      -7.8810      2.00000
    171      -7.8639      2.00000
    172      -7.8369      2.00000
    173      -7.7887      2.00000
    174      -7.7409      2.00000
    175      -7.7049      2.00000
    176      -7.6704      2.00000
    177      -7.6064      2.00000
    178      -7.5306      2.00000
    179      -7.5228      2.00000
    180      -7.4389      2.00000
    181      -7.4009      2.00000
    182      -7.3783      2.00000
    183      -7.2903      2.00000
    184      -7.2496      2.00000
    185      -7.2294      2.00000
    186      -7.1862      2.00000
    187      -7.1849      2.00000
    188      -7.0950      2.00000
    189      -7.0868      2.00000
    190      -7.0446      2.00000
    191      -7.0172      2.00000
    192      -7.0076      2.00000
    193      -6.9613      2.00000
    194      -6.9416      2.00000
    195      -6.8306      2.00000
    196      -6.8275      2.00000
    197      -6.8229      2.00000
    198      -6.8142      2.00000
    199      -6.6730      2.00000
    200      -6.6574      2.00000
    201      -6.6331      2.00000
    202      -6.6299      2.00000
    203      -6.5020      2.00000
    204      -6.4373      2.00000
    205      -6.4083      2.00000
    206      -6.3297      2.00000
    207      -6.3200      2.00000
    208      -6.3148      2.00000
    209      -6.2486      2.00000
    210      -6.2284      2.00000
    211      -6.2013      2.00000
    212      -6.1994      2.00000
    213      -6.1521      2.00000
    214      -6.1509      2.00000
    215      -6.0728      2.00000
    216      -6.0494      2.00000
    217      -6.0312      2.00000
    218      -5.9095      2.00000
    219      -5.8500      2.00000
    220      -5.7666      2.00000
    221      -5.7558      2.00000
    222      -5.7430      2.00000
    223      -5.6995      2.00000
    224      -5.6808      2.00000
    225      -5.6202      2.00000
    226      -5.5770      2.00000
    227      -5.5540      2.00000
    228      -5.5275      2.00000
    229      -5.2272      2.00000
    230      -5.1961      2.00000
    231      -5.0843      2.00000
    232      -4.9728      2.00000
    233      -4.9720      2.00000
    234      -4.9458      2.00000
    235      -4.8268      2.00000
    236      -4.8213      2.00000
    237      -4.6964      2.00000
    238      -4.5967      2.00000
    239      -4.5380      2.00000
    240      -4.5089      2.00000
    241      -4.4969      2.00000
    242      -4.2053      2.00000
    243      -4.1795      2.00000
    244      -4.1713      2.00000
    245      -4.1375      2.00000
    246      -4.0765      2.00000
    247      -4.0247      2.00000
    248      -3.9188      2.00000
    249      -3.9145      2.00000
    250      -3.8979      2.00000
    251      -3.8456      2.00000
    252      -3.8443      2.00000
    253      -3.7544      2.00000
    254      -3.7529      2.00000
    255      -3.7440      2.00000
    256      -3.6914      2.00000
    257      -3.6883      2.00000
    258      -3.6732      2.00000
    259      -3.6517      2.00000
    260      -3.6366      2.00000
    261      -3.5852      2.00000
    262      -3.5699      2.00000
    263      -3.5667      2.00000
    264      -3.5303      2.00000
    265      -3.5267      2.00000
    266      -3.5073      2.00000
    267      -3.3934      2.00000
    268      -3.3102      2.00000
    269      -2.1891      2.00000
    270      -2.1312      2.00000
    271      -2.1155      2.00000
    272      -2.0882      2.00000
    273      -1.9714      2.00000
    274      -1.9531      2.00000
    275      -1.8395      2.00000
    276      -1.8167      2.00000
    277      -1.7928      1.99999
    278      -1.7198      1.97784
    279      -1.7163      1.97140
    280      -1.6754      1.69775
    281      -1.6238      0.66983
    282      -0.9772      0.00000
    283      -0.2369      0.00000
    284       0.1673      0.00000
    285       0.2238      0.00000
    286       0.5431      0.00000
    287       0.6585      0.00000
    288       0.6798      0.00000
    289       0.7689      0.00000
    290       1.0848      0.00000
    291       1.1946      0.00000
    292       1.4221      0.00000
    293       1.5761      0.00000
    294       1.5861      0.00000
    295       1.6831      0.00000
    296       1.8462      0.00000
    297       1.9444      0.00000
    298       2.0457      0.00000
    299       2.0579      0.00000
    300       2.1606      0.00000
    301       2.2516      0.00000
    302       2.2861      0.00000
    303       2.3078      0.00000
    304       2.3695      0.00000
    305       2.4635      0.00000
    306       2.5390      0.00000
    307       2.5977      0.00000
    308       2.6051      0.00000
    309       2.6172      0.00000
    310       2.7155      0.00000
    311       2.7495      0.00000
    312       2.7511      0.00000
    313       2.8417      0.00000
    314       2.8790      0.00000
    315       2.9452      0.00000
    316       3.0098      0.00000
    317       3.0494      0.00000
    318       3.0674      0.00000
    319       3.0818      0.00000
    320       3.1058      0.00000
    321       3.1475      0.00000
    322       3.2021      0.00000
    323       3.2561      0.00000
    324       3.2874      0.00000
    325       3.3189      0.00000
    326       3.3550      0.00000
    327       3.3742      0.00000
    328       3.4527      0.00000
    329       3.4806      0.00000
    330       3.5480      0.00000
    331       3.5543      0.00000
    332       3.6073      0.00000
    333       3.6287      0.00000
    334       3.6504      0.00000
    335       3.6971      0.00000
    336       3.7030      0.00000
    337       3.7521      0.00000
    338       3.7699      0.00000
    339       3.8342      0.00000
    340       3.8503      0.00000
    341       3.8663      0.00000
    342       3.9176      0.00000
    343       3.9422      0.00000
    344       3.9451      0.00000
    345       4.0122      0.00000
    346       4.0541      0.00000
    347       4.0662      0.00000
    348       4.1169      0.00000
    349       4.1504      0.00000
    350       4.1774      0.00000
    351       4.2036      0.00000
    352       4.2630      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0315      2.00000
      2     -31.8285      2.00000
      3     -30.9268      2.00000
      4     -30.9268      2.00000
      5     -30.3754      2.00000
      6     -29.8336      2.00000
      7     -29.6356      2.00000
      8     -29.6339      2.00000
      9     -28.6153      2.00000
     10     -28.6086      2.00000
     11     -28.2457      2.00000
     12     -28.2389      2.00000
     13     -26.1246      2.00000
     14     -26.0690      2.00000
     15     -25.6659      2.00000
     16     -25.6610      2.00000
     17     -25.2911      2.00000
     18     -24.9698      2.00000
     19     -24.9622      2.00000
     20     -24.7753      2.00000
     21     -24.7686      2.00000
     22     -24.7649      2.00000
     23     -24.7289      2.00000
     24     -24.5743      2.00000
     25     -24.5525      2.00000
     26     -24.4813      2.00000
     27     -24.4166      2.00000
     28     -24.3004      2.00000
     29     -24.2007      2.00000
     30     -24.1994      2.00000
     31     -24.1982      2.00000
     32     -24.1968      2.00000
     33     -24.1613      2.00000
     34     -24.1608      2.00000
     35     -24.0652      2.00000
     36     -24.0643      2.00000
     37     -23.9818      2.00000
     38     -23.9595      2.00000
     39     -23.9076      2.00000
     40     -23.8838      2.00000
     41     -23.2513      2.00000
     42     -23.2496      2.00000
     43     -23.2230      2.00000
     44     -22.6206      2.00000
     45     -22.6200      2.00000
     46     -22.5781      2.00000
     47     -22.0464      2.00000
     48     -22.0418      2.00000
     49     -21.7623      2.00000
     50     -21.7605      2.00000
     51     -20.1609      2.00000
     52     -20.1551      2.00000
     53     -20.1065      2.00000
     54     -20.1016      2.00000
     55     -20.0452      2.00000
     56     -20.0435      2.00000
     57     -20.0299      2.00000
     58     -20.0272      2.00000
     59     -19.9232      2.00000
     60     -19.9212      2.00000
     61     -19.6972      2.00000
     62     -19.6904      2.00000
     63     -19.3090      2.00000
     64     -17.7357      2.00000
     65     -17.6753      2.00000
     66     -17.5320      2.00000
     67     -16.7563      2.00000
     68     -15.7624      2.00000
     69     -15.7542      2.00000
     70     -15.6630      2.00000
     71     -15.5701      2.00000
     72     -15.4689      2.00000
     73     -15.4030      2.00000
     74     -15.3001      2.00000
     75     -15.0998      2.00000
     76     -15.0862      2.00000
     77     -14.5321      2.00000
     78     -14.5112      2.00000
     79     -14.4325      2.00000
     80     -14.4247      2.00000
     81     -14.3934      2.00000
     82     -14.3895      2.00000
     83     -14.2429      2.00000
     84     -14.2129      2.00000
     85     -14.0740      2.00000
     86     -13.9683      2.00000
     87     -13.9375      2.00000
     88     -13.9280      2.00000
     89     -13.9171      2.00000
     90     -13.8797      2.00000
     91     -13.8606      2.00000
     92     -13.5476      2.00000
     93     -13.4975      2.00000
     94     -13.3834      2.00000
     95     -13.3382      2.00000
     96     -13.3162      2.00000
     97     -13.2805      2.00000
     98     -13.2408      2.00000
     99     -13.2336      2.00000
    100     -13.1787      2.00000
    101     -13.1510      2.00000
    102     -13.0881      2.00000
    103     -13.0856      2.00000
    104     -12.9998      2.00000
    105     -12.9301      2.00000
    106     -12.8616      2.00000
    107     -12.6716      2.00000
    108     -12.6395      2.00000
    109     -12.4630      2.00000
    110     -12.2611      2.00000
    111     -12.0807      2.00000
    112     -11.9929      2.00000
    113     -11.8169      2.00000
    114     -11.7300      2.00000
    115     -11.7293      2.00000
    116     -11.5950      2.00000
    117     -11.5083      2.00000
    118     -11.4776      2.00000
    119     -11.3113      2.00000
    120     -11.2844      2.00000
    121     -11.2142      2.00000
    122     -11.2060      2.00000
    123     -11.1687      2.00000
    124     -10.9252      2.00000
    125     -10.8123      2.00000
    126     -10.7911      2.00000
    127     -10.6989      2.00000
    128     -10.6215      2.00000
    129     -10.6049      2.00000
    130     -10.5860      2.00000
    131     -10.4142      2.00000
    132     -10.3933      2.00000
    133     -10.2405      2.00000
    134     -10.2358      2.00000
    135     -10.1956      2.00000
    136     -10.1520      2.00000
    137     -10.0725      2.00000
    138     -10.0103      2.00000
    139      -9.9136      2.00000
    140      -9.8979      2.00000
    141      -9.8124      2.00000
    142      -9.6753      2.00000
    143      -9.6710      2.00000
    144      -9.6418      2.00000
    145      -9.6231      2.00000
    146      -9.5012      2.00000
    147      -9.3235      2.00000
    148      -9.0267      2.00000
    149      -9.0120      2.00000
    150      -8.9276      2.00000
    151      -8.8898      2.00000
    152      -8.8406      2.00000
    153      -8.7976      2.00000
    154      -8.6111      2.00000
    155      -8.5256      2.00000
    156      -8.5017      2.00000
    157      -8.4145      2.00000
    158      -8.4081      2.00000
    159      -8.3603      2.00000
    160      -8.2632      2.00000
    161      -8.2501      2.00000
    162      -8.1806      2.00000
    163      -8.1465      2.00000
    164      -8.1381      2.00000
    165      -8.0928      2.00000
    166      -8.0616      2.00000
    167      -7.9668      2.00000
    168      -7.9459      2.00000
    169      -7.9015      2.00000
    170      -7.8750      2.00000
    171      -7.8730      2.00000
    172      -7.7669      2.00000
    173      -7.7645      2.00000
    174      -7.6899      2.00000
    175      -7.6841      2.00000
    176      -7.6753      2.00000
    177      -7.6375      2.00000
    178      -7.4944      2.00000
    179      -7.4626      2.00000
    180      -7.4338      2.00000
    181      -7.4296      2.00000
    182      -7.3959      2.00000
    183      -7.2931      2.00000
    184      -7.2455      2.00000
    185      -7.2182      2.00000
    186      -7.1968      2.00000
    187      -7.1958      2.00000
    188      -7.1040      2.00000
    189      -7.0989      2.00000
    190      -7.0434      2.00000
    191      -7.0155      2.00000
    192      -7.0087      2.00000
    193      -6.9843      2.00000
    194      -6.9788      2.00000
    195      -6.8257      2.00000
    196      -6.8240      2.00000
    197      -6.8220      2.00000
    198      -6.8076      2.00000
    199      -6.6813      2.00000
    200      -6.6777      2.00000
    201      -6.6297      2.00000
    202      -6.6142      2.00000
    203      -6.5022      2.00000
    204      -6.4132      2.00000
    205      -6.3780      2.00000
    206      -6.3727      2.00000
    207      -6.3288      2.00000
    208      -6.2987      2.00000
    209      -6.2708      2.00000
    210      -6.2309      2.00000
    211      -6.2126      2.00000
    212      -6.1518      2.00000
    213      -6.1472      2.00000
    214      -6.1314      2.00000
    215      -6.0741      2.00000
    216      -6.0592      2.00000
    217      -6.0293      2.00000
    218      -5.8675      2.00000
    219      -5.8264      2.00000
    220      -5.8212      2.00000
    221      -5.7757      2.00000
    222      -5.7491      2.00000
    223      -5.7006      2.00000
    224      -5.6823      2.00000
    225      -5.6215      2.00000
    226      -5.5816      2.00000
    227      -5.5162      2.00000
    228      -5.5000      2.00000
    229      -5.2342      2.00000
    230      -5.1984      2.00000
    231      -5.0817      2.00000
    232      -4.9689      2.00000
    233      -4.9601      2.00000
    234      -4.9431      2.00000
    235      -4.8384      2.00000
    236      -4.8193      2.00000
    237      -4.7006      2.00000
    238      -4.6390      2.00000
    239      -4.6119      2.00000
    240      -4.5244      2.00000
    241      -4.4773      2.00000
    242      -4.2039      2.00000
    243      -4.1851      2.00000
    244      -4.1409      2.00000
    245      -4.0941      2.00000
    246      -4.0709      2.00000
    247      -4.0227      2.00000
    248      -3.9482      2.00000
    249      -3.9406      2.00000
    250      -3.9077      2.00000
    251      -3.8392      2.00000
    252      -3.8054      2.00000
    253      -3.7989      2.00000
    254      -3.7461      2.00000
    255      -3.7391      2.00000
    256      -3.7323      2.00000
    257      -3.7004      2.00000
    258      -3.6560      2.00000
    259      -3.6525      2.00000
    260      -3.6312      2.00000
    261      -3.6029      2.00000
    262      -3.5768      2.00000
    263      -3.5628      2.00000
    264      -3.5389      2.00000
    265      -3.5206      2.00000
    266      -3.5102      2.00000
    267      -3.3989      2.00000
    268      -3.3116      2.00000
    269      -2.1871      2.00000
    270      -2.1244      2.00000
    271      -2.1078      2.00000
    272      -2.0906      2.00000
    273      -1.9570      2.00000
    274      -1.9383      2.00000
    275      -1.8404      2.00000
    276      -1.8172      2.00000
    277      -1.8029      2.00000
    278      -1.7203      1.97864
    279      -1.7196      1.97761
    280      -1.6776      1.72695
    281      -1.3948      0.00000
    282      -0.8688      0.00000
    283      -0.3808      0.00000
    284      -0.0982      0.00000
    285      -0.0274      0.00000
    286       0.4242      0.00000
    287       0.6928      0.00000
    288       0.7736      0.00000
    289       1.0739      0.00000
    290       1.1657      0.00000
    291       1.2888      0.00000
    292       1.5214      0.00000
    293       1.5268      0.00000
    294       1.6123      0.00000
    295       1.7249      0.00000
    296       1.7487      0.00000
    297       1.9219      0.00000
    298       2.0092      0.00000
    299       2.1539      0.00000
    300       2.1701      0.00000
    301       2.2517      0.00000
    302       2.3301      0.00000
    303       2.4104      0.00000
    304       2.4828      0.00000
    305       2.5107      0.00000
    306       2.5115      0.00000
    307       2.6025      0.00000
    308       2.6574      0.00000
    309       2.6756      0.00000
    310       2.7526      0.00000
    311       2.7970      0.00000
    312       2.8038      0.00000
    313       2.8371      0.00000
    314       2.9368      0.00000
    315       2.9435      0.00000
    316       3.0041      0.00000
    317       3.0379      0.00000
    318       3.0590      0.00000
    319       3.0826      0.00000
    320       3.1205      0.00000
    321       3.1673      0.00000
    322       3.1953      0.00000
    323       3.2250      0.00000
    324       3.3128      0.00000
    325       3.3190      0.00000
    326       3.3674      0.00000
    327       3.3913      0.00000
    328       3.4328      0.00000
    329       3.4532      0.00000
    330       3.4893      0.00000
    331       3.5282      0.00000
    332       3.5712      0.00000
    333       3.5763      0.00000
    334       3.5873      0.00000
    335       3.6344      0.00000
    336       3.6471      0.00000
    337       3.6693      0.00000
    338       3.7154      0.00000
    339       3.7485      0.00000
    340       3.8396      0.00000
    341       3.8659      0.00000
    342       3.8959      0.00000
    343       3.8970      0.00000
    344       3.9155      0.00000
    345       3.9270      0.00000
    346       3.9895      0.00000
    347       4.0154      0.00000
    348       4.0372      0.00000
    349       4.0516      0.00000
    350       4.1027      0.00000
    351       4.1060      0.00000
    352       4.2007      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.659  -0.244   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.244  -1.899   0.000  -0.003   0.006   0.000  -0.003   0.006
  0.000   0.000 -17.205   0.000   0.000 -16.942   0.000   0.000
 -0.002  -0.003   0.000 -17.218  -0.003   0.000 -16.955  -0.003
  0.003   0.006   0.000  -0.003 -17.220   0.000  -0.003 -16.957
  0.000   0.000 -16.942   0.000   0.000 -16.676   0.000   0.000
 -0.002  -0.003   0.000 -16.955  -0.003   0.000 -16.689  -0.003
  0.003   0.006   0.000  -0.003 -16.957   0.000  -0.003 -16.691
  0.000   0.000   0.005  -0.000   0.000   0.004  -0.000   0.000
  0.000   0.000  -0.003   0.000  -0.000  -0.003   0.000  -0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.003  -0.001  -0.000   0.005  -0.002  -0.000   0.004  -0.002
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.049   0.087   0.000   0.050  -0.088   0.000   0.000   0.002   0.002   0.004
 -0.006   0.215   0.000   0.105  -0.265   0.000  -0.077   0.211   0.000   0.000  -0.009  -0.010  -0.013
  0.000   0.000   3.938   0.000   0.000  -1.837   0.000   0.000  -0.084   0.067   0.000   0.000   0.000
 -0.049   0.105   0.000   2.846  -0.329   0.000  -0.908   0.285   0.000   0.000   0.015  -0.028  -0.046
  0.087  -0.265   0.000  -0.329   2.818   0.000   0.285  -0.892   0.000   0.000   0.039  -0.020  -0.011
  0.000   0.000  -1.837   0.000   0.000   1.751   0.000   0.000   0.068  -0.055   0.000   0.000   0.000
  0.050  -0.077   0.000  -0.908   0.285   0.000   0.978  -0.244   0.000   0.000  -0.007   0.019   0.040
 -0.088   0.211   0.000   0.285  -0.892   0.000  -0.244   0.975   0.000   0.000  -0.030   0.021   0.002
  0.000   0.000  -0.084   0.000   0.000   0.068   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.067   0.000   0.000  -0.055   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.015   0.039   0.000  -0.007  -0.030   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.010   0.000  -0.028  -0.020   0.000   0.019   0.021   0.000   0.000  -0.001   0.003   0.002
  0.004  -0.013   0.000  -0.046  -0.011   0.000   0.040   0.002   0.000   0.000   0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196503
  Edisp (eV):   -8.17974

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88916.81148 88033.89552-99498.85908     0.00000     0.00000   389.67621
  Hartree 98082.29739 97855.98305-86097.00129     0.00000    -0.00000   247.64420
  E(xc)   -2501.55884 -2505.42205 -2507.01487     0.00000    -0.00000     0.78520
  Local  ************************177864.94242     0.00000    -0.00000  -590.32806
  n-local  -662.33882  -681.14480  -684.17768    -0.00000    -0.00000    -3.17951
  augment   150.79492   159.76000   161.90636     0.00000    -0.00000    -1.98670
  Kinetic 10098.41171 10295.41117 10293.89965    -0.00000     0.00000   -43.26944
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.30398    -8.22102    -6.74536     0.00000    -0.00000     0.10470
  -------------------------------------------------------------------------------------
  Total      -8.28949     5.39336    -4.40193     0.00000     0.00000    -0.55340
  in kB      -3.60462     2.34526    -1.91415     0.00000     0.00000    -0.24064
  external pressure =       -1.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.221E+03 0.363E-11 0.778E+03   -.219E+03 -.297E-13 -.780E+03   -.227E+01 0.000E+00 0.121E+01   0.514E-01 0.188E-11 -.390E-01
   -.136E+03 0.935E-12 -.346E+02   0.138E+03 0.109E-11 0.320E+02   -.141E+01 0.000E+00 0.243E+01   -.327E-02 0.810E-12 -.141E-01
   0.120E+02 -.228E+02 0.118E+03   -.127E+02 0.222E+02 -.123E+03   0.623E+00 0.632E+00 0.422E+01   0.103E-01 -.707E-01 0.451E-01
   0.120E+02 0.228E+02 0.118E+03   -.127E+02 -.222E+02 -.123E+03   0.623E+00 -.632E+00 0.422E+01   0.103E-01 0.707E-01 0.451E-01
   -.119E+03 -.411E-12 0.823E+02   0.118E+03 0.282E-11 -.849E+02   0.888E+00 0.000E+00 0.236E+01   0.648E-02 -.117E-11 0.392E-01
   0.144E+03 -.567E-13 0.122E+04   -.140E+03 0.705E-12 -.122E+04   -.337E+01 0.000E+00 -.329E+01   -.690E-01 -.930E-12 -.772E-01
   -.142E+03 -.109E+03 0.980E+03   0.142E+03 0.107E+03 -.981E+03   0.341E+00 0.105E+01 0.631E+00   -.818E-01 0.938E-01 0.844E-02
   -.142E+03 0.109E+03 0.980E+03   0.142E+03 -.107E+03 -.981E+03   0.341E+00 -.105E+01 0.631E+00   -.818E-01 -.938E-01 0.844E-02
   0.135E+02 -.183E+02 0.942E+02   -.136E+02 0.182E+02 -.962E+02   0.846E-01 0.848E-01 0.188E+01   -.327E-03 -.211E-01 -.799E-02
   0.135E+02 0.183E+02 0.942E+02   -.136E+02 -.182E+02 -.962E+02   0.846E-01 -.848E-01 0.188E+01   -.327E-03 0.211E-01 -.799E-02
   0.130E+02 0.147E+02 -.188E+03   -.134E+02 -.141E+02 0.188E+03   0.475E+00 -.649E+00 -.264E-01   0.147E-02 -.967E-02 0.103E-02
   0.130E+02 -.147E+02 -.188E+03   -.134E+02 0.141E+02 0.188E+03   0.475E+00 0.649E+00 -.264E-01   0.147E-02 0.967E-02 0.103E-02
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   -.222E+02 0.769E+02 0.845E+02   0.253E+02 -.843E+02 -.859E+02   -.311E+01 0.722E+01 0.134E+01   0.303E-02 0.707E-02 0.262E-04
   -.222E+02 -.769E+02 0.845E+02   0.253E+02 0.843E+02 -.859E+02   -.311E+01 -.722E+01 0.134E+01   0.303E-02 -.707E-02 0.262E-04
   0.310E+02 0.299E+01 0.127E+03   -.364E+02 -.322E+01 -.131E+03   0.550E+01 0.162E+00 0.415E+01   0.985E-02 0.942E-02 0.977E-03
   0.310E+02 -.299E+01 0.127E+03   -.364E+02 0.322E+01 -.131E+03   0.550E+01 -.162E+00 0.415E+01   0.985E-02 -.942E-02 0.977E-03
   -.195E+02 -.921E-13 -.329E+02   0.226E+02 0.105E-12 0.371E+02   -.297E+01 0.000E+00 -.427E+01   -.161E-02 -.107E-12 0.485E-02
   0.372E+02 -.319E-13 0.293E+02   -.397E+02 0.707E-13 -.371E+02   0.261E+01 0.000E+00 0.777E+01   -.158E-02 0.226E-13 0.317E-02
 -----------------------------------------------------------------------------------------------
   -.243E+02 -.105E-10 -.222E+03   -.995E-13 -.211E-12 -.317E-11   0.246E+02 0.000E+00 0.222E+03   -.319E+00 0.119E-10 0.269E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42662      8.02780      1.44463        -0.080071      0.000000      0.010892
      4.31432      8.02780      5.38681         0.039715      0.000000     -0.012137
      5.50444     12.91768      4.25392         0.046977      0.012541      0.096365
      5.50444      3.13792      4.25392         0.046977     -0.012541      0.096365
      1.02698      0.00000      4.76464         0.069484      0.000000     -0.162130
      2.06774      0.00000     -0.36991         0.014897      0.000000      0.074570
      3.02691      5.61574      1.11063         0.002440     -0.039471      0.018740
      3.02691     10.43986      1.11063         0.002440      0.039471      0.018740
      9.52738     11.86574      2.78758         0.003588      0.032826     -0.046268
      9.52738      4.18986      2.78758         0.003588     -0.032826     -0.046268
      1.13333     11.84446      8.47448        -0.030128     -0.014361     -0.005816
      1.13333      4.21114      8.47448        -0.030128      0.014361     -0.005816
      7.65954      0.00000      9.24186        -0.115309      0.000000     -0.025500
      3.19206      8.02780      8.89172         0.078826      0.000000     -0.041802
      5.27099     12.95086      8.01672         0.007118      0.055826      0.074319
      5.27099      3.10474      8.01672         0.007118     -0.055826      0.074319
      8.38189     13.50116      7.30746         0.382986      0.215225     -0.280109
      8.38189      2.55444      7.30746         0.382986     -0.215225     -0.280109
      3.50174     10.85872      7.57040        -0.026194     -0.115934      0.082519
      3.50174      5.19688      7.57040        -0.026194      0.115934      0.082519
      9.44047      5.60875      0.51517        -0.086119     -0.297271     -0.299467
      9.44047     10.44685      0.51517        -0.086119      0.297271     -0.299467
      4.45434      2.70519      1.23523        -0.095814     -0.265296     -0.213673
      4.45434     13.35041      1.23523        -0.095814      0.265296     -0.213673
      1.09062      8.02780      5.36477         0.002535      0.000000     -0.003109
      8.26167      8.02780      9.85645         0.045703      0.000000      0.055931
      3.54307     14.35508      7.04545         0.038474      0.016471      0.070469
      3.54307      1.70052      7.04545         0.038474     -0.016471      0.070469
      6.69541      0.00000      4.74092        -0.132314      0.000000     -0.111235
     -0.19203      0.00000      1.92491         0.018977      0.000000      0.066187
      5.60954      6.12099      3.57763        -0.027858      0.062539     -0.040867
      5.60954      9.93461      3.57763        -0.027858     -0.062539     -0.040867
      3.38455     11.60750      8.87374        -0.016418     -0.019005      0.087832
      3.38455      4.44810      8.87374        -0.016418      0.019005      0.087832
      8.81995     12.18052      7.91620         0.127850     -0.168470      0.052410
      8.81995      3.87508      7.91620         0.127850      0.168470      0.052410
      6.94775     13.41323      6.97617        -0.452882     -0.062752     -0.059517
      6.94775      2.64237      6.97617        -0.452882      0.062752     -0.059517
      8.53752     14.52052      8.42874         0.075954      0.040636      0.202129
      8.53752      1.53508      8.42874         0.075954     -0.040636      0.202129
      3.96572      9.45680      7.84027        -0.012251      0.043601      0.015847
      3.96572      6.59880      7.84027        -0.012251     -0.043601      0.015847
      2.13549     10.85996      6.98311        -0.158035      0.042036     -0.050748
      2.13549      5.19564      6.98311        -0.158035     -0.042036     -0.050748
      9.22417     13.87249      6.19413        -0.052973      0.044089      0.062168
      9.22417      2.18311      6.19413        -0.052973     -0.044089      0.062168
      4.51669     11.49266      6.72315         0.120505      0.033061     -0.153674
      4.51669      4.56294      6.72315         0.120505     -0.033061     -0.153674
      1.33600      8.02780      8.31197        -0.299448      0.000000     -0.181352
      8.37981     10.87887      4.36619         0.082504      0.071015      0.033042
      8.37981      5.17673      4.36619         0.082504     -0.071015      0.033042
      1.45030     13.75298      9.09732        -0.024080     -0.004051     -0.041476
      1.45030      2.30262      9.09732        -0.024080      0.004051     -0.041476
      6.43556     11.35622      8.88218         0.044468     -0.004783      0.102818
      6.43556      4.69938      8.88218         0.044468      0.004783      0.102818
      1.58162     10.98586      3.91202         0.022139      0.151505     -0.058103
      1.58162      5.06974      3.91202         0.022139     -0.151505     -0.058103
      2.93441      8.02780      2.33080         0.005201      0.000000     -0.057935
      4.81232      3.88507      0.43995        -0.007807      0.017023     -0.029382
      4.81232     12.17053      0.43995        -0.007807     -0.017023     -0.029382
      0.10436      4.12071      0.75699         0.018100      0.194992     -0.023896
      0.10436     11.93489      0.75699         0.018100     -0.194992     -0.023896
      0.89885      6.18400     -0.31808         0.014923      0.011940      0.021029
      0.89885      9.87160     -0.31808         0.014923     -0.011940      0.021029
      8.09771      5.84926     -0.02560         0.025412     -0.022113      0.014206
      8.09771     10.20634     -0.02560         0.025412      0.022113      0.014206
      3.67598      1.72169      0.46125         0.079444      0.099654      0.176601
      3.67598     14.33391      0.46125         0.079444     -0.099654      0.176601
      5.68030      2.08599      1.83570         0.042779     -0.017953      0.079565
      5.68030     13.96961      1.83570         0.042779      0.017953      0.079565
      9.51073      6.15875      1.95297         0.016049      0.067018      0.224024
      9.51073      9.89685      1.95297         0.016049     -0.067018      0.224024
      3.58946      3.16165      2.43541        -0.024869      0.067786      0.106507
      3.58946     12.89395      2.43541        -0.024869     -0.067786      0.106507
      4.65633      8.02780     10.35209         0.031460      0.000000      0.041618
      6.32869      0.00000     10.69533         0.049357      0.000000     -0.016436
     -0.42912      0.00000     10.82402         0.169367      0.000000      0.043936
      1.23135      2.50904      3.07884        -0.055372      0.109726      0.145352
      1.23135     13.54656      3.07884        -0.055372     -0.109726      0.145352
      5.51060     13.70715      9.91544         0.076430     -0.057179     -0.025367
      5.51060      2.34845      9.91544         0.076430      0.057179     -0.025367
      0.62886     10.59939     10.01596        -0.003510     -0.049502      0.064433
      0.62886      5.45621     10.01596        -0.003510      0.049502      0.064433
      7.98982      2.76615      2.80304        -0.198236      0.108078     -0.113705
      7.98982     13.28945      2.80304        -0.198236     -0.108078     -0.113705
      5.88613      0.00000      8.13490         0.244754      0.000000     -0.124027
      1.20820      8.02780      7.27449         0.042716      0.000000      0.193888
      0.42642      8.02780      8.72174         0.198687      0.000000     -0.025200
      7.46470     10.60224      4.06062        -0.033521     -0.015799     -0.019103
      7.46470      5.45336      4.06062        -0.033521      0.015799     -0.019103
      8.85062     10.02462      4.41589        -0.008985     -0.021707      0.041661
      8.85062      6.03098      4.41589        -0.008985      0.021707      0.041661
      2.18735     14.09434      8.49912         0.013716      0.028923      0.033633
      2.18735      1.96126      8.49912         0.013716     -0.028923      0.033633
      0.63178     14.27530      8.88347        -0.014135     -0.083594      0.015749
      0.63178      1.78030      8.88347        -0.014135      0.083594      0.015749
      7.35805     11.42660      8.51179        -0.026693     -0.022720      0.033137
      7.35805      4.62900      8.51179        -0.026693      0.022720      0.033137
      6.13901     10.43914      8.75099         0.006350     -0.015763     -0.059923
      6.13901      5.61646      8.75099         0.006350      0.015763     -0.059923
      1.44917     10.13106      4.36993        -0.007443     -0.149945      0.060421
      1.44917      5.92454      4.36993        -0.007443      0.149945      0.060421
      1.99559     11.58319      4.55714         0.042101     -0.020001     -0.001871
      1.99559      4.47241      4.55714         0.042101      0.020001     -0.001871
      2.17056      8.02780      2.93716        -0.006017      0.000000     -0.006701
      3.75948      8.02780      2.84809         0.060551      0.000000      0.008850
      4.60247      8.02780     11.32750        -0.009045      0.000000     -0.074183
      5.62166      8.02780     10.12187        -0.059212      0.000000      0.038112
      5.05742      0.00000      8.64419        -0.142934      0.000000     -0.076958
     -0.67099      0.00000     11.76568         0.026562      0.000000     -0.093658
      6.51786      0.00000     11.64321        -0.101194      0.000000      0.079104
      0.54708      0.00000     10.79193        -0.149122      0.000000     -0.091155
      2.20162      2.71779      2.75232         0.021034      0.037869     -0.084965
      2.20162     13.33781      2.75232         0.021034     -0.037869     -0.084965
      0.89832      1.80778      2.47151        -0.010442     -0.103801     -0.039092
      0.89832     14.24782      2.47151        -0.010442      0.103801     -0.039092
      6.03246     13.04251     10.39980        -0.094968     -0.027951      0.012521
      6.03246      3.01309     10.39980        -0.094968      0.027951      0.012521
      5.77067     14.62282     10.28373        -0.057723      0.016202      0.015305
      5.77067      1.43278     10.28373        -0.057723     -0.016202      0.015305
     -0.05342      9.86758     10.03519         0.070968      0.040840     -0.059697
     -0.05342      6.18802     10.03519         0.070968     -0.040840     -0.059697
      1.23946     10.44985     10.76286        -0.126543      0.006265     -0.089234
      1.23946      5.60575     10.76286        -0.126543     -0.006265     -0.089234
      8.37313      1.87641      2.63359         0.047263     -0.154920     -0.046355
      8.37313     14.17919      2.63359         0.047263      0.154920     -0.046355
      7.17334      2.73562      2.19489         0.081315     -0.037744      0.102626
      7.17334     13.31998      2.19489         0.081315      0.037744      0.102626
      7.41628      0.00000      5.80140         0.113117      0.000000      0.003202
      5.57035      0.00000      7.20374         0.166977      0.000000      0.080985
 -----------------------------------------------------------------------------------
    total drift:                               -0.004415      0.000000     -0.010325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.0422035500 eV

  energy  without entropy=     -671.0089497772  energy(sigma->0) =     -671.02557666
 
 d Force = 0.1369280E-01[ 0.829E-03, 0.266E-01]  d Energy = 0.1352183E-01 0.171E-03
 d Force =-0.3230615E+02[-0.321E+02,-0.325E+02]  d Ewald  =-0.3230646E+02 0.315E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5239469E-02  (-0.1172939E+01)
 number of electron     559.9999908 magnetization 
 augmentation part       34.6817243 magnetization 

  free energy =  -0.662868294402E+03  energy without entropy=  -0.662838897251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4243085E-01  (-0.3922706E-01)
 number of electron     559.9999908 magnetization 
 augmentation part       34.5613783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3566
  0.3566

  free energy =  -0.662910725249E+03  energy without entropy=  -0.662863886001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3850366E-03  (-0.4343829E-01)
 number of electron     559.9999908 magnetization 
 augmentation part       34.7267584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5670
  0.9573  0.1767

  free energy =  -0.662911110286E+03  energy without entropy=  -0.662898318237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1391912E-01  (-0.8934983E-03)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6850780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5384
  0.9366  0.1985  0.4800

  free energy =  -0.662897191165E+03  energy without entropy=  -0.662871135493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1728530E-02  (-0.4079858E-02)
 number of electron     559.9999908 magnetization 
 augmentation part       34.7035536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7521
  1.6385  0.9690  0.1903  0.2103

  free energy =  -0.662895462636E+03  energy without entropy=  -0.662874587064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) : 0.4745997E-03  (-0.6067480E-03)
 number of electron     559.9999908 magnetization 
 augmentation part       34.7035536 magnetization 

  free energy =  -0.662894988036E+03  energy without entropy=  -0.662855954233E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1149       2 -39.0956       3 -38.1801       4 -38.1801       5 -39.3347
       6 -37.6623       7 -36.8846       8 -36.8846       9 -41.5613      10 -41.5613
      11 -44.8387      12 -44.8387      13 -44.3804      14 -45.0858      15 -44.3928
      16 -44.3928      17 -99.8130      18 -99.8130      19-100.0865      20-100.0865
      21 -95.7395      22 -95.7395      23 -95.8525      24 -95.8525      25 -97.1993
      26 -98.3036      27 -97.9590      28 -97.9590      29 -99.1711      30 -95.9781
      31 -95.8537      32 -95.8537      33 -79.6007      34 -79.6007      35 -79.6361
      36 -79.6361      37 -79.5461      38 -79.5461      39 -79.6381      40 -79.6381
      41 -79.9866      42 -79.9866      43 -79.6617      44 -79.6617      45 -78.9406
      46 -78.9406      47 -79.5428      48 -79.5428      49 -79.9826      50 -77.9682
      51 -77.9682      52 -80.1258      53 -80.1258      54 -80.2302      55 -80.2302
      56 -78.5318      57 -78.5318      58 -77.8580      59 -75.2769      60 -75.2769
      61 -75.5230      62 -75.5230      63 -75.2884      64 -75.2884      65 -75.2749
      66 -75.2749      67 -75.4464      68 -75.4464      69 -75.6139      70 -75.6139
      71 -75.6316      72 -75.6316      73 -75.7689      74 -75.7689      75 -81.6482
      76 -79.2166      77 -81.3901      78 -77.2497      79 -77.2497      80 -80.1806
      81 -80.1806      82 -81.1532      83 -81.1532      84 -77.3888      85 -77.3888
      86 -80.5588      87 -42.2735      88 -43.3377      89 -41.0374      90 -41.0374
      91 -41.9341      92 -41.9341      93 -43.1096      94 -43.1096      95 -43.5645
      96 -43.5645      97 -43.4065      98 -43.4065      99 -44.1643     100 -44.1643
     101 -42.1558     102 -42.1558     103 -42.4581     104 -42.4581     105 -41.7651
     106 -41.9007     107 -45.3103     108 -44.8150     109 -44.3253     110 -45.3354
     111 -43.9196     112 -45.1528     113 -39.6110     114 -39.6110     115 -41.0171
     116 -41.0171     117 -44.1963     118 -44.1963     119 -42.9610     120 -42.9610
     121 -44.0627     122 -44.0627     123 -45.0024     124 -45.0024     125 -41.0621
     126 -41.0621     127 -40.2109     128 -40.2109     129 -42.8286     130 -43.9523
 
 
 
 E-fermi :  -1.6334     XC(G=0):  -4.2104     alpha+bet : -3.1975

 Fermi energy:        -1.6333701713

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0294      2.00000
      2     -31.8344      2.00000
      3     -30.9168      2.00000
      4     -30.9167      2.00000
      5     -30.3808      2.00000
      6     -29.8349      2.00000
      7     -29.6294      2.00000
      8     -29.6276      2.00000
      9     -28.6114      2.00000
     10     -28.6047      2.00000
     11     -28.2238      2.00000
     12     -28.2170      2.00000
     13     -26.1430      2.00000
     14     -26.0443      2.00000
     15     -25.6601      2.00000
     16     -25.6551      2.00000
     17     -25.2975      2.00000
     18     -24.9654      2.00000
     19     -24.9573      2.00000
     20     -24.7781      2.00000
     21     -24.7586      2.00000
     22     -24.7514      2.00000
     23     -24.7194      2.00000
     24     -24.5792      2.00000
     25     -24.5485      2.00000
     26     -24.4787      2.00000
     27     -24.4218      2.00000
     28     -24.3194      2.00000
     29     -24.2067      2.00000
     30     -24.2054      2.00000
     31     -24.1637      2.00000
     32     -24.1633      2.00000
     33     -24.1597      2.00000
     34     -24.1592      2.00000
     35     -24.0666      2.00000
     36     -24.0656      2.00000
     37     -23.9660      2.00000
     38     -23.9612      2.00000
     39     -23.9272      2.00000
     40     -23.8843      2.00000
     41     -23.2466      2.00000
     42     -23.2449      2.00000
     43     -23.2117      2.00000
     44     -22.6119      2.00000
     45     -22.6114      2.00000
     46     -22.5797      2.00000
     47     -22.0403      2.00000
     48     -22.0360      2.00000
     49     -21.7741      2.00000
     50     -21.7720      2.00000
     51     -20.1523      2.00000
     52     -20.1468      2.00000
     53     -20.1360      2.00000
     54     -20.1302      2.00000
     55     -20.0455      2.00000
     56     -20.0450      2.00000
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    288       0.7662      0.00000
    289       1.0691      0.00000
    290       1.1622      0.00000
    291       1.2875      0.00000
    292       1.5186      0.00000
    293       1.5255      0.00000
    294       1.6148      0.00000
    295       1.7266      0.00000
    296       1.7499      0.00000
    297       1.9211      0.00000
    298       2.0021      0.00000
    299       2.1535      0.00000
    300       2.1708      0.00000
    301       2.2560      0.00000
    302       2.3251      0.00000
    303       2.3999      0.00000
    304       2.4913      0.00000
    305       2.5073      0.00000
    306       2.5085      0.00000
    307       2.6071      0.00000
    308       2.6547      0.00000
    309       2.6783      0.00000
    310       2.7519      0.00000
    311       2.7995      0.00000
    312       2.8040      0.00000
    313       2.8486      0.00000
    314       2.9303      0.00000
    315       2.9470      0.00000
    316       3.0047      0.00000
    317       3.0297      0.00000
    318       3.0496      0.00000
    319       3.0821      0.00000
    320       3.1168      0.00000
    321       3.1677      0.00000
    322       3.1943      0.00000
    323       3.2187      0.00000
    324       3.3058      0.00000
    325       3.3184      0.00000
    326       3.3673      0.00000
    327       3.3878      0.00000
    328       3.4361      0.00000
    329       3.4500      0.00000
    330       3.4919      0.00000
    331       3.5240      0.00000
    332       3.5730      0.00000
    333       3.5748      0.00000
    334       3.5912      0.00000
    335       3.6390      0.00000
    336       3.6463      0.00000
    337       3.6693      0.00000
    338       3.7119      0.00000
    339       3.7447      0.00000
    340       3.8376      0.00000
    341       3.8632      0.00000
    342       3.8960      0.00000
    343       3.8981      0.00000
    344       3.9180      0.00000
    345       3.9202      0.00000
    346       3.9914      0.00000
    347       4.0187      0.00000
    348       4.0393      0.00000
    349       4.0524      0.00000
    350       4.1019      0.00000
    351       4.1046      0.00000
    352       4.2025      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.659  -0.244   0.000  -0.002   0.004   0.000  -0.002   0.003
 -0.244  -1.899   0.000  -0.003   0.006   0.000  -0.003   0.006
  0.000   0.000 -17.205  -0.000  -0.000 -16.942  -0.000  -0.000
 -0.002  -0.003  -0.000 -17.219  -0.003  -0.000 -16.956  -0.003
  0.004   0.006  -0.000  -0.003 -17.220  -0.000  -0.003 -16.957
  0.000   0.000 -16.942  -0.000  -0.000 -16.677  -0.000  -0.000
 -0.002  -0.003  -0.000 -16.956  -0.003  -0.000 -16.690  -0.003
  0.003   0.006  -0.000  -0.003 -16.957  -0.000  -0.003 -16.691
 -0.000  -0.000   0.005  -0.000   0.000   0.004  -0.000   0.000
 -0.000  -0.000  -0.003   0.000  -0.000  -0.003   0.000  -0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.004  -0.003
 -0.003  -0.001  -0.000   0.005  -0.002  -0.000   0.005  -0.002
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.048   0.087   0.000   0.049  -0.088   0.000   0.000   0.002   0.002   0.004
 -0.006   0.215   0.000   0.102  -0.266   0.000  -0.075   0.211   0.000   0.000  -0.009  -0.010  -0.013
  0.000   0.000   3.939   0.000   0.000  -1.838   0.000   0.000  -0.085   0.067   0.000   0.000   0.000
 -0.048   0.102   0.000   2.846  -0.324   0.000  -0.907   0.282   0.000   0.000   0.015  -0.029  -0.046
  0.087  -0.266   0.000  -0.324   2.819   0.000   0.282  -0.893   0.000   0.000   0.039  -0.021  -0.011
  0.000   0.000  -1.838   0.000   0.000   1.751   0.000   0.000   0.069  -0.055   0.000   0.000   0.000
  0.049  -0.075   0.000  -0.907   0.282   0.000   0.977  -0.241   0.000   0.000  -0.007   0.019   0.040
 -0.088   0.211   0.000   0.282  -0.893   0.000  -0.241   0.976   0.000   0.000  -0.030   0.021   0.002
  0.000   0.000  -0.085   0.000   0.000   0.069   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.067   0.000   0.000  -0.055   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.015   0.039   0.000  -0.007  -0.030   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.010   0.000  -0.029  -0.021   0.000   0.019   0.021   0.000   0.000  -0.001   0.003   0.002
  0.004  -0.013   0.000  -0.046  -0.011   0.000   0.040   0.002   0.000   0.000   0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196522
  Edisp (eV):   -8.18051

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88928.47363 88051.42730-99513.88296    -0.00000     0.00000   394.51120
  Hartree 98082.52678 97865.51103-86109.90409     0.00000    -0.00000   251.52319
  E(xc)   -2501.60040 -2505.47434 -2507.10001     0.00000    -0.00000     0.80085
  Local  ************************177890.97527    -0.00000     0.00000  -599.18557
  n-local  -661.44311  -680.18151  -683.49533    -0.00000    -0.00000    -3.36737
  augment   150.40694   159.52800   161.62497    -0.00000     0.00000    -1.97997
  Kinetic 10094.90203 10293.76105 10293.10469    -0.00000     0.00000   -43.45714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.30742    -8.21316    -6.74798     0.00000    -0.00000     0.10181
  -------------------------------------------------------------------------------------
  Total     -10.15462     2.11894    -6.77753     0.00000     0.00000    -1.05298
  in kB      -4.41566     0.92141    -2.94716     0.00000     0.00000    -0.45788
  external pressure =       -2.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.221E+03 -.130E-11 0.781E+03   -.220E+03 0.159E-12 -.781E+03   -.229E+01 0.000E+00 0.120E+01   0.695E+00 0.194E-11 -.116E+01
   -.136E+03 0.102E-11 -.340E+02   0.138E+03 0.216E-12 0.324E+02   -.141E+01 0.000E+00 0.244E+01   0.277E-01 -.174E-11 -.974E+00
   0.112E+02 -.213E+02 0.119E+03   -.119E+02 0.209E+02 -.122E+03   0.640E+00 0.620E+00 0.421E+01   0.925E-01 -.206E+00 -.427E+00
   0.112E+02 0.213E+02 0.119E+03   -.119E+02 -.209E+02 -.122E+03   0.640E+00 -.620E+00 0.421E+01   0.925E-01 0.206E+00 -.427E+00
   -.119E+03 0.878E-12 0.831E+02   0.118E+03 0.450E-12 -.852E+02   0.890E+00 0.000E+00 0.236E+01   -.688E-01 0.266E-12 -.445E+00
   0.143E+03 0.630E-12 0.122E+04   -.140E+03 0.151E-12 -.122E+04   -.335E+01 0.000E+00 -.332E+01   -.429E+00 -.174E-11 -.232E+00
   -.142E+03 -.109E+03 0.980E+03   0.142E+03 0.108E+03 -.980E+03   0.332E+00 0.106E+01 0.634E+00   -.949E+00 0.561E+00 -.687E+00
   -.142E+03 0.109E+03 0.980E+03   0.142E+03 -.108E+03 -.980E+03   0.332E+00 -.106E+01 0.634E+00   -.949E+00 -.561E+00 -.687E+00
   0.136E+02 -.182E+02 0.946E+02   -.137E+02 0.182E+02 -.963E+02   0.745E-01 0.873E-01 0.188E+01   -.666E-02 -.112E+00 -.288E+00
   0.136E+02 0.182E+02 0.946E+02   -.137E+02 -.182E+02 -.963E+02   0.745E-01 -.873E-01 0.188E+01   -.666E-02 0.112E+00 -.288E+00
   0.131E+02 0.150E+02 -.188E+03   -.136E+02 -.144E+02 0.188E+03   0.467E+00 -.655E+00 -.240E-01   -.181E-01 0.782E-01 -.127E+00
   0.131E+02 -.150E+02 -.188E+03   -.136E+02 0.144E+02 0.188E+03   0.467E+00 0.655E+00 -.240E-01   -.181E-01 -.782E-01 -.127E+00
   -.103E+02 0.389E-12 -.226E+03   0.986E+01 -.805E-14 0.226E+03   0.487E+00 0.000E+00 0.326E+00   -.277E-02 -.347E-12 -.498E-01
   0.965E+01 0.219E-12 -.250E+03   -.933E+01 0.159E-13 0.247E+03   -.270E+00 0.000E+00 0.312E+01   0.666E-02 0.693E-13 -.189E+00
   0.176E+02 -.140E+02 -.154E+03   -.171E+02 0.139E+02 0.154E+03   -.609E+00 0.177E-01 0.436E+00   0.762E-02 0.409E-01 -.972E-01
   0.176E+02 0.140E+02 -.154E+03   -.171E+02 -.139E+02 0.154E+03   -.609E+00 -.177E-01 0.436E+00   0.762E-02 -.409E-01 -.972E-01
   -.217E+02 0.478E+02 -.301E+03   0.241E+02 -.461E+02 0.295E+03   -.230E+01 -.174E+01 0.603E+01   0.950E-02 0.603E-01 -.346E+00
   -.217E+02 -.478E+02 -.301E+03   0.241E+02 0.461E+02 0.295E+03   -.230E+01 0.174E+01 0.603E+01   0.950E-02 -.603E-01 -.346E+00
   0.444E+00 0.389E+02 -.377E+03   -.512E+00 -.361E+02 0.377E+03   0.848E-03 -.296E+01 0.602E+00   0.285E-01 0.209E+00 -.556E+00
   0.444E+00 -.389E+02 -.377E+03   -.512E+00 0.361E+02 0.377E+03   0.848E-03 0.296E+01 0.602E+00   0.285E-01 -.209E+00 -.556E+00
   0.463E+02 0.307E+02 0.734E+03   -.469E+02 -.293E+02 -.737E+03   0.689E+00 -.208E+01 0.396E+01   -.100E+00 0.379E+00 -.960E+00
   0.463E+02 -.307E+02 0.734E+03   -.469E+02 0.293E+02 -.737E+03   0.689E+00 0.208E+01 0.396E+01   -.100E+00 -.379E+00 -.960E+00
   -.428E+02 0.598E+02 0.640E+03   0.439E+02 -.594E+02 -.644E+03   -.103E+01 -.744E+00 0.451E+01   -.735E-01 0.302E+00 0.312E-01
   -.428E+02 -.598E+02 0.640E+03   0.439E+02 0.594E+02 -.644E+03   -.103E+01 0.744E+00 0.451E+01   -.735E-01 -.302E+00 0.312E-01
   0.137E+03 -.147E-11 -.585E+02   -.137E+03 0.197E-12 0.587E+02   0.521E+00 0.000E+00 0.680E+00   -.790E-01 -.159E-11 -.854E+00
   0.750E+02 -.117E-11 -.795E+03   -.756E+02 0.275E-13 0.796E+03   0.728E+00 0.000E+00 -.204E+00   -.102E+00 0.222E-12 -.289E+00
   0.580E+02 -.963E+02 -.272E+03   -.584E+02 0.970E+02 0.271E+03   0.472E+00 -.768E+00 0.139E+01   -.126E-01 0.494E-01 -.335E+00
   0.580E+02 0.963E+02 -.272E+03   -.584E+02 -.970E+02 0.271E+03   0.472E+00 0.768E+00 0.139E+01   -.126E-01 -.494E-01 -.335E+00
   0.797E+02 -.201E-11 0.195E+03   -.824E+02 -.231E-13 -.200E+03   0.244E+01 0.000E+00 0.499E+01   0.739E-01 0.222E-12 -.291E+00
   0.701E+02 0.191E-11 0.692E+03   -.708E+02 0.327E-12 -.693E+03   0.791E+00 0.000E+00 0.111E+01   -.882E-02 -.143E-11 -.287E+00
   -.350E+02 -.730E+02 0.273E+03   0.344E+02 0.728E+02 -.273E+03   0.407E+00 0.793E-01 0.701E+00   0.131E+00 0.147E+00 -.653E+00
   -.350E+02 0.730E+02 0.273E+03   0.344E+02 -.728E+02 -.273E+03   0.407E+00 -.793E-01 0.701E+00   0.131E+00 -.147E+00 -.653E+00
   0.165E+02 -.877E+02 -.880E+03   -.171E+02 0.108E+03 0.920E+03   0.579E+00 -.202E+02 -.397E+02   0.564E-01 0.368E+00 -.389E+00
   0.165E+02 0.877E+02 -.880E+03   -.171E+02 -.108E+03 0.920E+03   0.579E+00 0.202E+02 -.397E+02   0.564E-01 -.368E+00 -.389E+00
   -.732E+02 0.306E+03 -.503E+03   0.791E+02 -.341E+03 0.516E+03   -.581E+01 0.350E+02 -.124E+02   -.262E-01 0.118E+00 -.362E+00
   -.732E+02 -.306E+03 -.503E+03   0.791E+02 0.341E+03 0.516E+03   -.581E+01 -.350E+02 -.124E+02   -.262E-01 -.118E+00 -.362E+00
   0.214E+03 0.422E+02 -.168E+03   -.253E+03 -.428E+02 0.152E+03   0.386E+02 0.457E+00 0.168E+02   0.430E-01 0.228E-01 -.343E+00
   0.214E+03 -.422E+02 -.168E+03   -.253E+03 0.428E+02 0.152E+03   0.386E+02 -.457E+00 0.168E+02   0.430E-01 -.228E-01 -.343E+00
   -.622E+02 -.119E+03 -.681E+03   0.690E+02 0.139E+03 0.708E+03   -.674E+01 -.203E+02 -.263E+02   -.898E-02 0.659E-01 -.251E+00
   -.622E+02 0.119E+03 -.681E+03   0.690E+02 -.139E+03 0.708E+03   -.674E+01 0.203E+02 -.263E+02   -.898E-02 -.659E-01 -.251E+00
   -.141E+03 0.225E+03 -.485E+03   0.160E+03 -.259E+03 0.487E+03   -.190E+02 0.340E+02 -.185E+01   0.123E+00 0.183E+00 -.756E+00
   -.141E+03 -.225E+03 -.485E+03   0.160E+03 0.259E+03 0.487E+03   -.190E+02 -.340E+02 -.185E+01   0.123E+00 -.183E+00 -.756E+00
   0.257E+03 0.250E+02 -.162E+03   -.295E+03 -.299E+02 0.137E+03   0.387E+02 0.481E+01 0.260E+02   -.432E-01 0.128E+00 -.593E+00
   0.257E+03 -.250E+02 -.162E+03   -.295E+03 0.299E+02 0.137E+03   0.387E+02 -.481E+01 0.260E+02   -.432E-01 -.128E+00 -.593E+00
   -.184E+03 -.487E+02 0.736E+02   0.214E+03 0.606E+02 -.115E+03   -.301E+02 -.118E+02 0.416E+02   0.272E-01 -.273E-01 -.386E+00
   -.184E+03 0.487E+02 0.736E+02   0.214E+03 -.606E+02 -.115E+03   -.301E+02 0.118E+02 0.416E+02   0.272E-01 0.273E-01 -.386E+00
   -.174E+03 -.465E+02 -.569E+02   0.205E+03 0.620E+02 0.236E+02   -.312E+02 -.156E+02 0.336E+02   0.348E-01 0.762E-01 -.478E+00
   -.174E+03 0.465E+02 -.569E+02   0.205E+03 -.620E+02 0.236E+02   -.312E+02 0.156E+02 0.336E+02   0.348E-01 -.762E-01 -.478E+00
   0.797E+02 -.485E-12 -.543E+03   -.572E+02 0.548E-13 0.553E+03   -.225E+02 0.000E+00 -.899E+01   -.294E+00 -.311E-12 -.918E+00
   0.333E+02 0.422E+02 -.252E+01   -.246E+02 -.440E+01 0.152E+02   -.872E+01 -.377E+02 -.120E+02   0.669E-01 -.934E-01 -.680E+00
   0.333E+02 -.422E+02 -.252E+01   -.246E+02 0.440E+01 0.152E+02   -.872E+01 0.377E+02 -.120E+02   0.669E-01 0.934E-01 -.680E+00
   -.775E+02 -.171E+02 -.745E+03   0.842E+02 -.311E+01 0.775E+03   -.676E+01 0.200E+02 -.293E+02   -.868E-02 0.171E+00 -.193E+00
   -.775E+02 0.171E+02 -.745E+03   0.842E+02 0.311E+01 0.775E+03   -.676E+01 -.200E+02 -.293E+02   -.868E-02 -.171E+00 -.193E+00
   -.312E+02 0.130E+03 -.692E+03   0.154E+02 -.103E+03 0.712E+03   0.158E+02 -.276E+02 -.201E+02   0.537E-01 0.224E+00 -.310E+00
   -.312E+02 -.130E+03 -.692E+03   0.154E+02 0.103E+03 0.712E+03   0.158E+02 0.276E+02 -.201E+02   0.537E-01 -.224E+00 -.310E+00
   -.181E+02 0.201E+02 0.146E+03   0.119E+02 -.135E+02 -.186E+03   0.633E+01 -.633E+01 0.405E+02   -.146E+00 -.129E+00 -.671E+00
   -.181E+02 -.201E+02 0.146E+03   0.119E+02 0.135E+02 -.186E+03   0.633E+01 0.633E+01 0.405E+02   -.146E+00 0.129E+00 -.671E+00
   -.610E+02 -.133E-11 0.469E+03   0.583E+02 0.264E-12 -.513E+03   0.305E+01 0.000E+00 0.442E+02   -.279E+00 -.647E-12 -.625E+00
   -.145E+03 -.193E+03 0.919E+03   0.160E+03 0.229E+03 -.947E+03   -.146E+02 -.371E+02 0.280E+02   0.131E+00 0.537E+00 -.241E+00
   -.145E+03 0.193E+03 0.919E+03   0.160E+03 -.229E+03 -.947E+03   -.146E+02 0.371E+02 0.280E+02   0.131E+00 -.537E+00 -.241E+00
   0.548E+01 0.320E+03 0.725E+03   0.181E+01 -.362E+03 -.728E+03   -.714E+01 0.410E+02 0.336E+01   -.161E+00 0.956E+00 -.422E+00
   0.548E+01 -.320E+03 0.725E+03   0.181E+01 0.362E+03 -.728E+03   -.714E+01 -.410E+02 0.336E+01   -.161E+00 -.956E+00 -.422E+00
   -.184E+03 -.107E+03 0.989E+03   0.218E+03 0.127E+03 -.102E+04   -.331E+02 -.202E+02 0.298E+02   -.713E+00 0.150E+00 0.161E+00
   -.184E+03 0.107E+03 0.989E+03   0.218E+03 -.127E+03 -.102E+04   -.331E+02 0.202E+02 0.298E+02   -.713E+00 -.150E+00 0.161E+00
   0.316E+03 0.600E+01 0.894E+03   -.361E+03 -.500E+00 -.915E+03   0.444E+02 -.568E+01 0.203E+02   0.758E+00 0.243E+00 0.247E-01
   0.316E+03 -.600E+01 0.894E+03   -.361E+03 0.500E+00 -.915E+03   0.444E+02 0.568E+01 0.203E+02   0.758E+00 -.243E+00 0.247E-01
   0.782E+02 0.183E+03 0.848E+03   -.101E+03 -.213E+03 -.872E+03   0.227E+02 0.306E+02 0.247E+02   -.201E+00 0.153E+00 -.260E+00
   0.782E+02 -.183E+03 0.848E+03   -.101E+03 0.213E+03 -.872E+03   0.227E+02 -.306E+02 0.247E+02   -.201E+00 -.153E+00 -.260E+00
   -.214E+03 0.208E+03 0.503E+03   0.246E+03 -.231E+03 -.489E+03   -.329E+02 0.227E+02 -.137E+02   0.289E+00 0.192E+00 -.141E+00
   -.214E+03 -.208E+03 0.503E+03   0.246E+03 0.231E+03 -.489E+03   -.329E+02 -.227E+02 -.137E+02   0.289E+00 -.192E+00 -.141E+00
   0.260E+02 -.132E+03 0.250E+03   -.236E+02 0.152E+03 -.216E+03   -.235E+01 -.196E+02 -.331E+02   -.543E-01 -.408E-01 -.131E+01
   0.260E+02 0.132E+03 0.250E+03   -.236E+02 -.152E+03 -.216E+03   -.235E+01 0.196E+02 -.331E+02   -.543E-01 0.408E-01 -.131E+01
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 -----------------------------------------------------------------------------------------------
   -.208E+02 0.264E-10 -.184E+03   0.853E-13 0.115E-13 -.264E-11   0.232E+02 0.000E+00 0.221E+03   -.240E+01 0.581E-11 -.362E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42611      8.02780      1.43801        -0.098104      0.000000      0.045676
      4.31640      8.02780      5.38407         0.040836      0.000000     -0.018156
      5.50741     12.91424      4.25416         0.048568      0.011254      0.089863
      5.50741      3.14136      4.25416         0.048568     -0.011254      0.089863
      1.03180      0.00000      4.76794         0.077282      0.000000     -0.183593
      2.06667      0.00000     -0.37391         0.027108      0.000000      0.085212
      3.02600      5.61382      1.11407         0.044170     -0.051159      0.033217
      3.02600     10.44178      1.11407         0.044170      0.051159      0.033217
      9.52717     11.86571      2.78473        -0.001625      0.026707      0.004069
      9.52717      4.18989      2.78473        -0.001625     -0.026707      0.004069
      1.13115     11.84173      8.47553        -0.043687     -0.003811     -0.010878
      1.13115      4.21387      8.47553        -0.043687      0.003811     -0.010878
      7.65045      0.00000      9.24030        -0.009500      0.000000     -0.041794
      3.19232      8.02780      8.88872         0.021812      0.000000      0.059685
      5.26754     12.95288      8.01952         0.033617      0.045627      0.086251
      5.26754      3.10272      8.01952         0.033617     -0.045627      0.086251
      8.38124     13.50729      7.30493         0.102110      0.132179     -0.046505
      8.38124      2.54831      7.30493         0.102110     -0.132179     -0.046505
      3.50156     10.85983      7.57174        -0.031150     -0.044673      0.003637
      3.50156      5.19577      7.57174        -0.031150      0.044673      0.003637
      9.44021      5.60902      0.51316        -0.003872     -0.323897     -0.017613
      9.44021     10.44658      0.51316        -0.003872      0.323897     -0.017613
      4.45137      2.70200      1.23990        -0.057862     -0.126862     -0.165716
      4.45137     13.35360      1.23990        -0.057862      0.126862     -0.165716
      1.09270      8.02780      5.36279         0.004553      0.000000     -0.015439
      8.26866      8.02780      9.85871         0.043254      0.000000      0.060058
      3.54499     14.35589      7.05058         0.024431      0.031880      0.063110
      3.54499      1.69971      7.05058         0.024431     -0.031880      0.063110
      6.68510      0.00000      4.74148        -0.074226      0.000000     -0.023588
     -0.19633      0.00000      1.92532         0.019649      0.000000      0.061253
      5.61074      6.12146      3.57434        -0.024939      0.067017     -0.047726
      5.61074      9.93414      3.57434        -0.024939     -0.067017     -0.047726
      3.38538     11.60597      8.87673        -0.018238     -0.020623      0.069601
      3.38538      4.44963      8.87673        -0.018238      0.020623      0.069601
      8.82037     12.18419      7.91079         0.104502     -0.145132      0.005398
      8.82037      3.87141      7.91079         0.104502      0.145132      0.005398
      6.94049     13.41986      6.97884        -0.195915     -0.040356     -0.047935
      6.94049      2.63574      6.97884        -0.195915      0.040356     -0.047935
      8.53918     14.52007      8.43370         0.045985      0.047506      0.164094
      8.53918      1.53553      8.43370         0.045985     -0.047506      0.164094
      3.96577      9.45882      7.83857        -0.003191      0.000105      0.004570
      3.96577      6.59678      7.83857        -0.003191     -0.000105      0.004570
      2.13410     10.86258      6.98332        -0.103925      0.040301     -0.020227
      2.13410      5.19302      6.98332        -0.103925     -0.040301     -0.020227
      9.22084     13.88351      6.19578         0.013125      0.080682     -0.096062
      9.22084      2.17209      6.19578         0.013125     -0.080682     -0.096062
      4.51626     11.49633      6.72336         0.071565     -0.000360     -0.107614
      4.51626      4.55927      6.72336         0.071565      0.000360     -0.107614
      1.33534      8.02780      8.30964        -0.247486      0.000000     -0.200577
      8.38045     10.87843      4.36751         0.058220      0.056553      0.022084
      8.38045      5.17717      4.36751         0.058220     -0.056553      0.022084
      1.45093     13.74906      9.09497        -0.015096     -0.025579     -0.012889
      1.45093      2.30654      9.09497        -0.015096      0.025579     -0.012889
      6.43778     11.35923      8.88191         0.031294      0.015670      0.116732
      6.43778      4.69637      8.88191         0.031294     -0.015670      0.116732
      1.58150     10.98664      3.91178         0.015429      0.115803     -0.050821
      1.58150      5.06896      3.91178         0.015429     -0.115803     -0.050821
      2.93813      8.02780      2.32675         0.018417      0.000000     -0.051925
      4.80737      3.88105      0.44139        -0.025747     -0.054041      0.022579
      4.80737     12.17455      0.44139        -0.025747      0.054041      0.022579
      0.10641      4.12359      0.75367         0.022600      0.029576     -0.039471
      0.10641     11.93201      0.75367         0.022600     -0.029576     -0.039471
      0.89980      6.18510     -0.31528         0.166447      0.128912     -0.185451
      0.89980      9.87050     -0.31528         0.166447     -0.128912     -0.185451
      8.09996      5.84783     -0.02925        -0.235809      0.029888     -0.128722
      8.09996     10.20777     -0.02925        -0.235809     -0.029888     -0.128722
      3.67111      1.71825      0.47405         0.038730      0.046638      0.127511
      3.67111     14.33735      0.47405         0.038730     -0.046638      0.127511
      5.67842      2.08518      1.84023         0.012610     -0.005708      0.071961
      5.67842     13.97042      1.84023         0.012610      0.005708      0.071961
      9.50833      6.15825      1.95275         0.006809      0.070947      0.223919
      9.50833      9.89735      1.95275         0.006809     -0.070947      0.223919
      3.58758      3.16425      2.44169         0.005945      0.051213      0.074861
      3.58758     12.89135      2.44169         0.005945     -0.051213      0.074861
      4.65373      8.02780     10.34785         0.048847      0.000000     -0.009286
      6.33349      0.00000     10.69719         0.033799      0.000000      0.119262
     -0.42300      0.00000     10.82818         0.061987      0.000000     -0.020128
      1.22909      2.50801      3.07806        -0.074503      0.115569      0.130577
      1.22909     13.54759      3.07806        -0.074503     -0.115569      0.130577
      5.51195     13.70935      9.91711         0.070851     -0.059713     -0.022688
      5.51195      2.34625      9.91711         0.070851      0.059713     -0.022688
      0.62345     10.60054     10.01632        -0.082883     -0.087843      0.036561
      0.62345      5.45506     10.01632        -0.082883      0.087843      0.036561
      7.99033      2.76453      2.80066        -0.096655      0.104828     -0.058854
      7.99033     13.29107      2.80066        -0.096655     -0.104828     -0.058854
      5.88763      0.00000      8.13451         0.159304      0.000000     -0.055896
      1.20731      8.02780      7.27332         0.031637      0.000000      0.176844
      0.42820      8.02780      8.72208         0.162742      0.000000     -0.010443
      7.46691     10.59674      4.05899        -0.006749     -0.005233     -0.009687
      7.46691      5.45886      4.05899        -0.006749      0.005233     -0.009687
      8.85497     10.02633      4.42259        -0.015258     -0.011781      0.035964
      8.85497      6.02927      4.42259        -0.015258      0.011781      0.035964
      2.18697     14.09186      8.49711         0.020684      0.035994      0.025981
      2.18697      1.96374      8.49711         0.020684     -0.035994      0.025981
      0.63217     14.27269      8.88803        -0.033311     -0.069952      0.001836
      0.63217      1.78291      8.88803        -0.033311      0.069952      0.001836
      7.36026     11.43460      8.51327        -0.011676     -0.022887      0.018730
      7.36026      4.62100      8.51327        -0.011676      0.022887      0.018730
      6.14382     10.44280      8.74390         0.001738     -0.043293     -0.059687
      6.14382      5.61280      8.74390         0.001738      0.043293     -0.059687
      1.45092     10.12916      4.36685        -0.004124     -0.117993      0.043725
      1.45092      5.92644      4.36685        -0.004124      0.117993      0.043725
      1.99806     11.58122      4.55767         0.042599     -0.017492     -0.002759
      1.99806      4.47438      4.55767         0.042599      0.017492     -0.002759
      2.17163      8.02780      2.92965        -0.007498      0.000000     -0.001484
      3.76161      8.02780      2.84713         0.045165      0.000000     -0.001519
      4.59678      8.02780     11.32279        -0.044520      0.000000      0.003538
      5.61986      8.02780     10.11946        -0.018265      0.000000      0.028306
      5.04875      0.00000      8.63019        -0.074262      0.000000     -0.096933
     -0.66469      0.00000     11.76903         0.040139      0.000000     -0.056771
      6.52515      0.00000     11.64681        -0.124130      0.000000     -0.037784
      0.55102      0.00000     10.79118        -0.062280      0.000000     -0.070612
      2.19874      2.72204      2.75284         0.041100      0.023245     -0.082285
      2.19874     13.33356      2.75284         0.041100     -0.023245     -0.082285
      0.89814      1.80906      2.46655        -0.001148     -0.097655     -0.024786
      0.89814     14.24654      2.46655        -0.001148      0.097655     -0.024786
      6.02963     13.04523     10.40696        -0.097347     -0.017435     -0.000506
      6.02963      3.01037     10.40696        -0.097347      0.017435     -0.000506
      5.77246     14.62615     10.28229        -0.059185      0.007668      0.033070
      5.77246      1.42945     10.28229        -0.059185     -0.007668      0.033070
     -0.05750      9.86418     10.03445         0.128676      0.089558     -0.053100
     -0.05750      6.19142     10.03445         0.128676     -0.089558     -0.053100
      1.23489     10.45279     10.76261        -0.085332     -0.031322     -0.050658
      1.23489      5.60281     10.76261        -0.085332      0.031322     -0.050658
      8.37704      1.87611      2.62783         0.029129     -0.139129     -0.041744
      8.37704     14.17949      2.62783         0.029129      0.139129     -0.041744
      7.17514      2.73488      2.19661         0.002198     -0.043660      0.040366
      7.17514     13.32072      2.19661         0.002198      0.043660      0.040366
      7.42629      0.00000      5.79260         0.049594      0.000000     -0.092320
      5.58426      0.00000      7.20056         0.166335      0.000000      0.016648
 -----------------------------------------------------------------------------------
    total drift:                                0.005824      0.000000      0.044481


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.0755013965 eV

  energy  without entropy=     -671.0364675934  energy(sigma->0) =     -671.05598449
 
 d Force = 0.3011392E-01[ 0.223E-01, 0.379E-01]  d Energy = 0.3329785E-01-0.318E-02
 d Force =-0.1417007E+02[-0.140E+02,-0.143E+02]  d Ewald  =-0.1417006E+02-0.113E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.033298  1 .order   -0.030114   -0.037923   -0.022305
  (g-gl).g = 0.183E+00      g.g   = 0.176E+00  gl.gl    = 0.128E+00
 g(Force)  = 0.176E+00   g(Stress)= 0.000E+00 ortho     = 0.208E-02
 gamma     =   1.42313
 trial     =   0.21139
 opt step  =   0.51329  (harmonic =   0.51329) maximal distance =0.03377923
 next E    =  -671.088245   (d E  =  -0.04604)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3216549E-01  (-0.2389166E+01)
 number of electron     559.9999852 magnetization 
 augmentation part       34.7087672 magnetization 

  free energy =  -0.662863297148E+03  energy without entropy=  -0.662842667439E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1276679E+00  (-0.1486091E+00)
 number of electron     559.9999851 magnetization 
 augmentation part       34.5055415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3309
  0.3309

  free energy =  -0.662990965037E+03  energy without entropy=  -0.662949457375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5844943E-01  (-0.1158972E+00)
 number of electron     559.9999853 magnetization 
 augmentation part       34.6979787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5275
  0.8482  0.2068

  free energy =  -0.662932515609E+03  energy without entropy=  -0.662908318763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1180640E-01  (-0.1048736E-01)
 number of electron     559.9999852 magnetization 
 augmentation part       34.7317536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5346
  0.9893  0.2573  0.3571

  free energy =  -0.662920709213E+03  energy without entropy=  -0.662909700678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.8650607E-02  (-0.2118393E-02)
 number of electron     559.9999853 magnetization 
 augmentation part       34.6626582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  1.5545  0.9738  0.2504  0.2504

  free energy =  -0.662912058606E+03  energy without entropy=  -0.662879379837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3169349E-02  (-0.1249508E-01)
 number of electron     559.9999851 magnetization 
 augmentation part       34.6297163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8845
  2.2165  0.9982  0.7134  0.2473  0.2473

  free energy =  -0.662915227955E+03  energy without entropy=  -0.662875131426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2186631E-02  (-0.3648266E-02)
 number of electron     559.9999852 magnetization 
 augmentation part       34.7072888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8344
  2.3286  0.8383  0.8383  0.4897  0.2741  0.2373

  free energy =  -0.662913041324E+03  energy without entropy=  -0.662893824196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.3185932E-02  (-0.1015207E-03)
 number of electron     559.9999852 magnetization 
 augmentation part       34.6777846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8588
  2.3053  0.8885  0.8885  0.8363  0.5855  0.2383  0.2690

  free energy =  -0.662909855392E+03  energy without entropy=  -0.662880373311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   9)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.1798075E-03  (-0.5633466E-04)
 number of electron     559.9999852 magnetization 
 augmentation part       34.6777846 magnetization 

  free energy =  -0.662909675585E+03  energy without entropy=  -0.662876884993E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1179       2 -39.1019       3 -38.1578       4 -38.1578       5 -39.3380
       6 -37.6903       7 -36.8760       8 -36.8760       9 -41.5648      10 -41.5648
      11 -44.8173      12 -44.8173      13 -44.3373      14 -45.0966      15 -44.3555
      16 -44.3555      17 -99.8030      18 -99.8030      19-100.0849      20-100.0849
      21 -95.7499      22 -95.7499      23 -95.8447      24 -95.8447      25 -97.2022
      26 -98.3242      27 -97.9534      28 -97.9534      29 -99.1591      30 -95.9741
      31 -95.8523      32 -95.8523      33 -79.6007      34 -79.6007      35 -79.6056
      36 -79.6056      37 -79.5024      38 -79.5024      39 -79.5978      40 -79.5978
      41 -80.0004      42 -80.0004      43 -79.6542      44 -79.6542      45 -78.9947
      46 -78.9947      47 -79.5262      48 -79.5262      49 -79.9926      50 -77.9554
      51 -77.9554      52 -80.1001      53 -80.1001      54 -80.2078      55 -80.2078
      56 -78.5259      57 -78.5259      58 -77.8631      59 -75.2570      60 -75.2570
      61 -75.5505      62 -75.5505      63 -75.3165      64 -75.3165      65 -75.3189
      66 -75.3189      67 -75.4572      68 -75.4572      69 -75.5987      70 -75.5987
      71 -75.6166      72 -75.6166      73 -75.7410      74 -75.7410      75 -81.6613
      76 -79.2013      77 -81.3190      78 -77.2421      79 -77.2421      80 -80.1600
      81 -80.1600      82 -81.1422      83 -81.1422      84 -77.3929      85 -77.3929
      86 -80.5593      87 -42.2969      88 -43.3640      89 -41.0128      90 -41.0128
      91 -41.9201      92 -41.9201      93 -43.0927      94 -43.0927      95 -43.5417
      96 -43.5417      97 -43.3867      98 -43.3867      99 -44.1564     100 -44.1564
     101 -42.1383     102 -42.1383     103 -42.4526     104 -42.4526     105 -41.7715
     106 -41.8983     107 -45.3279     108 -44.8291     109 -44.2796     110 -45.2896
     111 -43.8685     112 -45.1266     113 -39.5930     114 -39.5930     115 -41.0081
     116 -41.0081     117 -44.1760     118 -44.1760     119 -42.9428     120 -42.9428
     121 -44.0147     122 -44.0147     123 -45.0009     124 -45.0009     125 -41.0447
     126 -41.0447     127 -40.2662     128 -40.2662     129 -42.7720     130 -43.9672
 
 
 
 E-fermi :  -1.6451     XC(G=0):  -4.2062     alpha+bet : -3.1975

 Fermi energy:        -1.6451096656

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0323      2.00000
      2     -31.8406      2.00000
      3     -30.8950      2.00000
      4     -30.8950      2.00000
      5     -30.4080      2.00000
      6     -29.8379      2.00000
      7     -29.6213      2.00000
      8     -29.6196      2.00000
      9     -28.5983      2.00000
     10     -28.5914      2.00000
     11     -28.1866      2.00000
     12     -28.1796      2.00000
     13     -26.1570      2.00000
     14     -25.9883      2.00000
     15     -25.6397      2.00000
     16     -25.6345      2.00000
     17     -25.2935      2.00000
     18     -24.9475      2.00000
     19     -24.9389      2.00000
     20     -24.7579      2.00000
     21     -24.7360      2.00000
     22     -24.7307      2.00000
     23     -24.6986      2.00000
     24     -24.5810      2.00000
     25     -24.5386      2.00000
     26     -24.4618      2.00000
     27     -24.4134      2.00000
     28     -24.3355      2.00000
     29     -24.2046      2.00000
     30     -24.2042      2.00000
     31     -24.2030      2.00000
     32     -24.2016      2.00000
     33     -24.1151      2.00000
     34     -24.1143      2.00000
     35     -24.0600      2.00000
     36     -24.0593      2.00000
     37     -23.9720      2.00000
     38     -23.9699      2.00000
     39     -23.8885      2.00000
     40     -23.8414      2.00000
     41     -23.2352      2.00000
     42     -23.2335      2.00000
     43     -23.1817      2.00000
     44     -22.5915      2.00000
     45     -22.5907      2.00000
     46     -22.5819      2.00000
     47     -22.0541      2.00000
     48     -22.0498      2.00000
     49     -21.7665      2.00000
     50     -21.7643      2.00000
     51     -20.1809      2.00000
     52     -20.1764      2.00000
     53     -20.1641      2.00000
     54     -20.1575      2.00000
     55     -20.0930      2.00000
     56     -20.0922      2.00000
     57     -20.0224      2.00000
     58     -20.0201      2.00000
     59     -19.8634      2.00000
     60     -19.8622      2.00000
     61     -19.7005      2.00000
     62     -19.6933      2.00000
     63     -19.2501      2.00000
     64     -17.7851      2.00000
     65     -17.6814      2.00000
     66     -17.5374      2.00000
     67     -16.7656      2.00000
     68     -15.7608      2.00000
     69     -15.7490      2.00000
     70     -15.6692      2.00000
     71     -15.5720      2.00000
     72     -15.4706      2.00000
     73     -15.4144      2.00000
     74     -15.3040      2.00000
     75     -15.1052      2.00000
     76     -15.0939      2.00000
     77     -14.5153      2.00000
     78     -14.4869      2.00000
     79     -14.4027      2.00000
     80     -14.3939      2.00000
     81     -14.3638      2.00000
     82     -14.3601      2.00000
     83     -14.2460      2.00000
     84     -14.1866      2.00000
     85     -14.0697      2.00000
     86     -13.9685      2.00000
     87     -13.9606      2.00000
     88     -13.9587      2.00000
     89     -13.9123      2.00000
     90     -13.8931      2.00000
     91     -13.8837      2.00000
     92     -13.5263      2.00000
     93     -13.4733      2.00000
     94     -13.3853      2.00000
     95     -13.3430      2.00000
     96     -13.2854      2.00000
     97     -13.2828      2.00000
     98     -13.2275      2.00000
     99     -13.2201      2.00000
    100     -13.1662      2.00000
    101     -13.1379      2.00000
    102     -13.0743      2.00000
    103     -13.0717      2.00000
    104     -12.9846      2.00000
    105     -12.9317      2.00000
    106     -12.8586      2.00000
    107     -12.6391      2.00000
    108     -12.5967      2.00000
    109     -12.4518      2.00000
    110     -12.3145      2.00000
    111     -12.0518      2.00000
    112     -11.9526      2.00000
    113     -11.7707      2.00000
    114     -11.6695      2.00000
    115     -11.6544      2.00000
    116     -11.5940      2.00000
    117     -11.5353      2.00000
    118     -11.4982      2.00000
    119     -11.3234      2.00000
    120     -11.3002      2.00000
    121     -11.2311      2.00000
    122     -11.2092      2.00000
    123     -11.1586      2.00000
    124     -10.9360      2.00000
    125     -10.7707      2.00000
    126     -10.7646      2.00000
    127     -10.6503      2.00000
    128     -10.6057      2.00000
    129     -10.6035      2.00000
    130     -10.5707      2.00000
    131     -10.5262      2.00000
    132     -10.5119      2.00000
    133     -10.2260      2.00000
    134     -10.2253      2.00000
    135     -10.1956      2.00000
    136     -10.1387      2.00000
    137     -10.0904      2.00000
    138      -9.8997      2.00000
    139      -9.7699      2.00000
    140      -9.6524      2.00000
    141      -9.6244      2.00000
    142      -9.6206      2.00000
    143      -9.6091      2.00000
    144      -9.5340      2.00000
    145      -9.5241      2.00000
    146      -9.5047      2.00000
    147      -9.2967      2.00000
    148      -9.2748      2.00000
    149      -9.1679      2.00000
    150      -9.0734      2.00000
    151      -9.0720      2.00000
    152      -8.7929      2.00000
    153      -8.7040      2.00000
    154      -8.6373      2.00000
    155      -8.6075      2.00000
    156      -8.5201      2.00000
    157      -8.3929      2.00000
    158      -8.3794      2.00000
    159      -8.2995      2.00000
    160      -8.2391      2.00000
    161      -8.2206      2.00000
    162      -8.1175      2.00000
    163      -8.0885      2.00000
    164      -8.0606      2.00000
    165      -7.9967      2.00000
    166      -7.9823      2.00000
    167      -7.9209      2.00000
    168      -7.9172      2.00000
    169      -7.8982      2.00000
    170      -7.8709      2.00000
    171      -7.8410      2.00000
    172      -7.8044      2.00000
    173      -7.7728      2.00000
    174      -7.7186      2.00000
    175      -7.6923      2.00000
    176      -7.6542      2.00000
    177      -7.5933      2.00000
    178      -7.5321      2.00000
    179      -7.5179      2.00000
    180      -7.4192      2.00000
    181      -7.3869      2.00000
    182      -7.3759      2.00000
    183      -7.2630      2.00000
    184      -7.2257      2.00000
    185      -7.2087      2.00000
    186      -7.1628      2.00000
    187      -7.1594      2.00000
    188      -7.0676      2.00000
    189      -7.0630      2.00000
    190      -7.0470      2.00000
    191      -7.0208      2.00000
    192      -6.9878      2.00000
    193      -6.9569      2.00000
    194      -6.9368      2.00000
    195      -6.8518      2.00000
    196      -6.8313      2.00000
    197      -6.8138      2.00000
    198      -6.7965      2.00000
    199      -6.6696      2.00000
    200      -6.6535      2.00000
    201      -6.6324      2.00000
    202      -6.6137      2.00000
    203      -6.5057      2.00000
    204      -6.4371      2.00000
    205      -6.4078      2.00000
    206      -6.3320      2.00000
    207      -6.3147      2.00000
    208      -6.2882      2.00000
    209      -6.2466      2.00000
    210      -6.2316      2.00000
    211      -6.2035      2.00000
    212      -6.1991      2.00000
    213      -6.1396      2.00000
    214      -6.1131      2.00000
    215      -6.0777      2.00000
    216      -6.0674      2.00000
    217      -6.0075      2.00000
    218      -5.9176      2.00000
    219      -5.8646      2.00000
    220      -5.7905      2.00000
    221      -5.7883      2.00000
    222      -5.7496      2.00000
    223      -5.7222      2.00000
    224      -5.6825      2.00000
    225      -5.6163      2.00000
    226      -5.5844      2.00000
    227      -5.5462      2.00000
    228      -5.5198      2.00000
    229      -5.2211      2.00000
    230      -5.1882      2.00000
    231      -5.0903      2.00000
    232      -4.9679      2.00000
    233      -4.9635      2.00000
    234      -4.9419      2.00000
    235      -4.8323      2.00000
    236      -4.8296      2.00000
    237      -4.7032      2.00000
    238      -4.5982      2.00000
    239      -4.5374      2.00000
    240      -4.5122      2.00000
    241      -4.5018      2.00000
    242      -4.1953      2.00000
    243      -4.1671      2.00000
    244      -4.1603      2.00000
    245      -4.1184      2.00000
    246      -4.0775      2.00000
    247      -4.0278      2.00000
    248      -3.9247      2.00000
    249      -3.9124      2.00000
    250      -3.8976      2.00000
    251      -3.8680      2.00000
    252      -3.8514      2.00000
    253      -3.7694      2.00000
    254      -3.7618      2.00000
    255      -3.7398      2.00000
    256      -3.6959      2.00000
    257      -3.6932      2.00000
    258      -3.6666      2.00000
    259      -3.6652      2.00000
    260      -3.6539      2.00000
    261      -3.5824      2.00000
    262      -3.5760      2.00000
    263      -3.5697      2.00000
    264      -3.5321      2.00000
    265      -3.5250      2.00000
    266      -3.5041      2.00000
    267      -3.4034      2.00000
    268      -3.3074      2.00000
    269      -2.1888      2.00000
    270      -2.1395      2.00000
    271      -2.1177      2.00000
    272      -2.0934      2.00000
    273      -1.9573      2.00000
    274      -1.9407      2.00000
    275      -1.8412      2.00000
    276      -1.8171      2.00000
    277      -1.7990      1.99999
    278      -1.7267      1.97904
    279      -1.7224      1.97114
    280      -1.6821      1.70440
    281      -1.6293      0.65409
    282      -0.9346      0.00000
    283      -0.2329      0.00000
    284       0.1720      0.00000
    285       0.2216      0.00000
    286       0.5616      0.00000
    287       0.6554      0.00000
    288       0.6921      0.00000
    289       0.7687      0.00000
    290       1.0720      0.00000
    291       1.1969      0.00000
    292       1.4130      0.00000
    293       1.5791      0.00000
    294       1.5928      0.00000
    295       1.6842      0.00000
    296       1.8447      0.00000
    297       1.9478      0.00000
    298       2.0613      0.00000
    299       2.0624      0.00000
    300       2.1676      0.00000
    301       2.2639      0.00000
    302       2.2895      0.00000
    303       2.3209      0.00000
    304       2.3757      0.00000
    305       2.4888      0.00000
    306       2.5244      0.00000
    307       2.6073      0.00000
    308       2.6186      0.00000
    309       2.6334      0.00000
    310       2.7068      0.00000
    311       2.7480      0.00000
    312       2.7589      0.00000
    313       2.8444      0.00000
    314       2.8883      0.00000
    315       2.9442      0.00000
    316       3.0188      0.00000
    317       3.0460      0.00000
    318       3.0747      0.00000
    319       3.1010      0.00000
    320       3.1054      0.00000
    321       3.1492      0.00000
    322       3.1963      0.00000
    323       3.2541      0.00000
    324       3.2753      0.00000
    325       3.3116      0.00000
    326       3.3486      0.00000
    327       3.4050      0.00000
    328       3.4349      0.00000
    329       3.4611      0.00000
    330       3.5512      0.00000
    331       3.5519      0.00000
    332       3.6242      0.00000
    333       3.6362      0.00000
    334       3.6398      0.00000
    335       3.7017      0.00000
    336       3.7030      0.00000
    337       3.7415      0.00000
    338       3.7703      0.00000
    339       3.8346      0.00000
    340       3.8665      0.00000
    341       3.8851      0.00000
    342       3.9203      0.00000
    343       3.9350      0.00000
    344       3.9513      0.00000
    345       4.0189      0.00000
    346       4.0530      0.00000
    347       4.0749      0.00000
    348       4.1229      0.00000
    349       4.1532      0.00000
    350       4.1881      0.00000
    351       4.2128      0.00000
    352       4.2871      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0323      2.00000
      2     -31.8406      2.00000
      3     -30.8950      2.00000
      4     -30.8950      2.00000
      5     -30.4080      2.00000
      6     -29.8379      2.00000
      7     -29.6213      2.00000
      8     -29.6196      2.00000
      9     -28.5982      2.00000
     10     -28.5913      2.00000
     11     -28.1867      2.00000
     12     -28.1798      2.00000
     13     -26.1570      2.00000
     14     -25.9883      2.00000
     15     -25.6397      2.00000
     16     -25.6345      2.00000
     17     -25.2935      2.00000
     18     -24.9478      2.00000
     19     -24.9393      2.00000
     20     -24.7520      2.00000
     21     -24.7382      2.00000
     22     -24.7334      2.00000
     23     -24.7024      2.00000
     24     -24.5791      2.00000
     25     -24.5367      2.00000
     26     -24.4608      2.00000
     27     -24.4125      2.00000
     28     -24.3354      2.00000
     29     -24.2058      2.00000
     30     -24.2051      2.00000
     31     -24.2016      2.00000
     32     -24.2005      2.00000
     33     -24.1172      2.00000
     34     -24.1162      2.00000
     35     -24.0574      2.00000
     36     -24.0567      2.00000
     37     -23.9740      2.00000
     38     -23.9719      2.00000
     39     -23.8881      2.00000
     40     -23.8411      2.00000
     41     -23.2353      2.00000
     42     -23.2336      2.00000
     43     -23.1817      2.00000
     44     -22.5920      2.00000
     45     -22.5907      2.00000
     46     -22.5814      2.00000
     47     -22.0667      2.00000
     48     -22.0623      2.00000
     49     -21.7511      2.00000
     50     -21.7491      2.00000
     51     -20.1808      2.00000
     52     -20.1763      2.00000
     53     -20.1638      2.00000
     54     -20.1573      2.00000
     55     -20.0927      2.00000
     56     -20.0919      2.00000
     57     -20.0223      2.00000
     58     -20.0199      2.00000
     59     -19.8682      2.00000
     60     -19.8668      2.00000
     61     -19.7005      2.00000
     62     -19.6933      2.00000
     63     -19.2501      2.00000
     64     -17.7850      2.00000
     65     -17.6821      2.00000
     66     -17.5380      2.00000
     67     -16.7653      2.00000
     68     -15.7616      2.00000
     69     -15.7488      2.00000
     70     -15.6691      2.00000
     71     -15.5718      2.00000
     72     -15.4709      2.00000
     73     -15.4150      2.00000
     74     -15.3040      2.00000
     75     -15.1051      2.00000
     76     -15.0924      2.00000
     77     -14.5086      2.00000
     78     -14.4838      2.00000
     79     -14.4006      2.00000
     80     -14.3923      2.00000
     81     -14.3643      2.00000
     82     -14.3614      2.00000
     83     -14.2471      2.00000
     84     -14.1854      2.00000
     85     -14.0537      2.00000
     86     -13.9761      2.00000
     87     -13.9683      2.00000
     88     -13.9634      2.00000
     89     -13.9122      2.00000
     90     -13.8934      2.00000
     91     -13.8862      2.00000
     92     -13.5283      2.00000
     93     -13.4730      2.00000
     94     -13.3860      2.00000
     95     -13.3433      2.00000
     96     -13.2847      2.00000
     97     -13.2829      2.00000
     98     -13.2270      2.00000
     99     -13.2201      2.00000
    100     -13.1668      2.00000
    101     -13.1378      2.00000
    102     -13.0742      2.00000
    103     -13.0719      2.00000
    104     -12.9772      2.00000
    105     -12.9085      2.00000
    106     -12.8400      2.00000
    107     -12.6595      2.00000
    108     -12.6277      2.00000
    109     -12.4421      2.00000
    110     -12.3181      2.00000
    111     -12.0276      2.00000
    112     -11.9946      2.00000
    113     -11.7705      2.00000
    114     -11.7077      2.00000
    115     -11.7001      2.00000
    116     -11.5951      2.00000
    117     -11.5038      2.00000
    118     -11.4733      2.00000
    119     -11.3111      2.00000
    120     -11.2819      2.00000
    121     -11.2321      2.00000
    122     -11.2016      2.00000
    123     -11.1561      2.00000
    124     -10.9408      2.00000
    125     -10.7896      2.00000
    126     -10.7828      2.00000
    127     -10.6411      2.00000
    128     -10.5956      2.00000
    129     -10.5843      2.00000
    130     -10.5208      2.00000
    131     -10.3894      2.00000
    132     -10.3706      2.00000
    133     -10.2173      2.00000
    134     -10.2130      2.00000
    135     -10.2094      2.00000
    136     -10.1384      2.00000
    137     -10.0839      2.00000
    138     -10.0373      2.00000
    139      -9.9216      2.00000
    140      -9.9005      2.00000
    141      -9.7697      2.00000
    142      -9.6505      2.00000
    143      -9.6491      2.00000
    144      -9.6213      2.00000
    145      -9.6008      2.00000
    146      -9.4709      2.00000
    147      -9.2921      2.00000
    148      -9.0062      2.00000
    149      -8.9914      2.00000
    150      -8.9349      2.00000
    151      -8.8967      2.00000
    152      -8.8355      2.00000
    153      -8.7839      2.00000
    154      -8.5916      2.00000
    155      -8.5227      2.00000
    156      -8.4762      2.00000
    157      -8.4033      2.00000
    158      -8.3838      2.00000
    159      -8.3466      2.00000
    160      -8.2436      2.00000
    161      -8.2070      2.00000
    162      -8.1693      2.00000
    163      -8.1348      2.00000
    164      -8.0989      2.00000
    165      -8.0739      2.00000
    166      -8.0617      2.00000
    167      -7.9586      2.00000
    168      -7.9412      2.00000
    169      -7.8877      2.00000
    170      -7.8627      2.00000
    171      -7.8516      2.00000
    172      -7.7517      2.00000
    173      -7.7328      2.00000
    174      -7.6736      2.00000
    175      -7.6704      2.00000
    176      -7.6614      2.00000
    177      -7.6257      2.00000
    178      -7.4848      2.00000
    179      -7.4652      2.00000
    180      -7.4219      2.00000
    181      -7.4153      2.00000
    182      -7.3758      2.00000
    183      -7.2618      2.00000
    184      -7.2275      2.00000
    185      -7.1995      2.00000
    186      -7.1713      2.00000
    187      -7.1695      2.00000
    188      -7.0778      2.00000
    189      -7.0706      2.00000
    190      -7.0458      2.00000
    191      -7.0189      2.00000
    192      -6.9945      2.00000
    193      -6.9793      2.00000
    194      -6.9743      2.00000
    195      -6.8506      2.00000
    196      -6.8241      2.00000
    197      -6.8083      2.00000
    198      -6.7969      2.00000
    199      -6.6832      2.00000
    200      -6.6785      2.00000
    201      -6.6140      2.00000
    202      -6.6136      2.00000
    203      -6.5066      2.00000
    204      -6.4054      2.00000
    205      -6.3706      2.00000
    206      -6.3556      2.00000
    207      -6.3300      2.00000
    208      -6.2929      2.00000
    209      -6.2514      2.00000
    210      -6.2508      2.00000
    211      -6.2116      2.00000
    212      -6.1499      2.00000
    213      -6.1088      2.00000
    214      -6.1075      2.00000
    215      -6.0954      2.00000
    216      -6.0707      2.00000
    217      -6.0025      2.00000
    218      -5.8734      2.00000
    219      -5.8484      2.00000
    220      -5.8469      2.00000
    221      -5.7875      2.00000
    222      -5.7715      2.00000
    223      -5.7241      2.00000
    224      -5.6825      2.00000
    225      -5.6165      2.00000
    226      -5.5893      2.00000
    227      -5.5090      2.00000
    228      -5.4928      2.00000
    229      -5.2271      2.00000
    230      -5.1893      2.00000
    231      -5.0878      2.00000
    232      -4.9658      2.00000
    233      -4.9532      2.00000
    234      -4.9390      2.00000
    235      -4.8425      2.00000
    236      -4.8270      2.00000
    237      -4.7078      2.00000
    238      -4.6330      2.00000
    239      -4.6056      2.00000
    240      -4.5325      2.00000
    241      -4.4856      2.00000
    242      -4.1967      2.00000
    243      -4.1764      2.00000
    244      -4.1298      2.00000
    245      -4.0768      2.00000
    246      -4.0708      2.00000
    247      -4.0258      2.00000
    248      -3.9517      2.00000
    249      -3.9424      2.00000
    250      -3.9089      2.00000
    251      -3.8493      2.00000
    252      -3.8276      2.00000
    253      -3.8010      2.00000
    254      -3.7573      2.00000
    255      -3.7517      2.00000
    256      -3.7271      2.00000
    257      -3.7034      2.00000
    258      -3.6661      2.00000
    259      -3.6622      2.00000
    260      -3.6393      2.00000
    261      -3.5975      2.00000
    262      -3.5739      2.00000
    263      -3.5677      2.00000
    264      -3.5328      2.00000
    265      -3.5217      2.00000
    266      -3.5171      2.00000
    267      -3.4092      2.00000
    268      -3.3087      2.00000
    269      -2.1866      2.00000
    270      -2.1313      2.00000
    271      -2.1082      2.00000
    272      -2.0958      2.00000
    273      -1.9441      2.00000
    274      -1.9273      2.00000
    275      -1.8421      2.00000
    276      -1.8176      2.00000
    277      -1.8092      2.00000
    278      -1.7267      1.97893
    279      -1.7263      1.97834
    280      -1.6844      1.73408
    281      -1.4007      0.00000
    282      -0.8273      0.00000
    283      -0.3805      0.00000
    284      -0.0958      0.00000
    285      -0.0026      0.00000
    286       0.4361      0.00000
    287       0.6792      0.00000
    288       0.7606      0.00000
    289       1.0701      0.00000
    290       1.1642      0.00000
    291       1.2961      0.00000
    292       1.5248      0.00000
    293       1.5313      0.00000
    294       1.6253      0.00000
    295       1.7381      0.00000
    296       1.7616      0.00000
    297       1.9282      0.00000
    298       1.9981      0.00000
    299       2.1592      0.00000
    300       2.1791      0.00000
    301       2.2707      0.00000
    302       2.3226      0.00000
    303       2.3907      0.00000
    304       2.5074      0.00000
    305       2.5076      0.00000
    306       2.5135      0.00000
    307       2.6181      0.00000
    308       2.6565      0.00000
    309       2.6899      0.00000
    310       2.7566      0.00000
    311       2.8049      0.00000
    312       2.8120      0.00000
    313       2.8719      0.00000
    314       2.9285      0.00000
    315       2.9598      0.00000
    316       3.0091      0.00000
    317       3.0229      0.00000
    318       3.0336      0.00000
    319       3.0879      0.00000
    320       3.1178      0.00000
    321       3.1740      0.00000
    322       3.1977      0.00000
    323       3.2175      0.00000
    324       3.2995      0.00000
    325       3.3228      0.00000
    326       3.3715      0.00000
    327       3.3898      0.00000
    328       3.4385      0.00000
    329       3.4581      0.00000
    330       3.5028      0.00000
    331       3.5230      0.00000
    332       3.5788      0.00000
    333       3.5838      0.00000
    334       3.5997      0.00000
    335       3.6500      0.00000
    336       3.6506      0.00000
    337       3.6780      0.00000
    338       3.7109      0.00000
    339       3.7483      0.00000
    340       3.8387      0.00000
    341       3.8616      0.00000
    342       3.9009      0.00000
    343       3.9043      0.00000
    344       3.9155      0.00000
    345       3.9311      0.00000
    346       3.9967      0.00000
    347       4.0329      0.00000
    348       4.0440      0.00000
    349       4.0642      0.00000
    350       4.1002      0.00000
    351       4.1062      0.00000
    352       4.2109      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.659  -0.245  -0.000  -0.002   0.003  -0.000  -0.002   0.003
 -0.245  -1.898  -0.000  -0.003   0.006  -0.000  -0.003   0.006
 -0.000  -0.000 -17.206   0.000  -0.000 -16.943   0.000  -0.000
 -0.002  -0.003   0.000 -17.219  -0.003   0.000 -16.956  -0.003
  0.003   0.006  -0.000  -0.003 -17.221  -0.000  -0.003 -16.958
 -0.000  -0.000 -16.943   0.000  -0.000 -16.678   0.000  -0.000
 -0.002  -0.003   0.000 -16.956  -0.003   0.000 -16.690  -0.003
  0.003   0.006  -0.000  -0.003 -16.958  -0.000  -0.003 -16.692
 -0.000  -0.000   0.005   0.000  -0.000   0.004   0.000  -0.000
  0.000   0.000  -0.003  -0.000   0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.000  -0.004  -0.003   0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.004  -0.002
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.047   0.088   0.000   0.047  -0.089   0.000   0.000   0.002   0.002   0.004
 -0.006   0.214   0.000   0.100  -0.268   0.000  -0.073   0.213   0.000   0.000  -0.010  -0.010  -0.013
  0.000   0.000   3.935   0.000   0.000  -1.834   0.000   0.000  -0.085   0.066   0.000   0.000   0.000
 -0.047   0.100   0.000   2.843  -0.319   0.000  -0.903   0.277   0.000   0.000   0.015  -0.029  -0.046
  0.088  -0.268   0.000  -0.319   2.818   0.000   0.277  -0.893   0.000   0.000   0.039  -0.021  -0.011
  0.000   0.000  -1.834   0.000   0.000   1.748   0.000   0.000   0.069  -0.054   0.000   0.000   0.000
  0.047  -0.073   0.000  -0.903   0.277   0.000   0.973  -0.237   0.000   0.000  -0.007   0.019   0.040
 -0.089   0.213   0.000   0.277  -0.893   0.000  -0.237   0.976   0.000   0.000  -0.030   0.021   0.001
  0.000   0.000  -0.085   0.000   0.000   0.069   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.066   0.000   0.000  -0.054   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.010   0.000   0.015   0.039   0.000  -0.007  -0.030   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.010   0.000  -0.029  -0.021   0.000   0.019   0.021   0.000   0.000  -0.001   0.003   0.002
  0.004  -0.013   0.000  -0.046  -0.011   0.000   0.040   0.001   0.000   0.000   0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196526
  Edisp (eV):   -8.18145

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88944.53605 88076.14509-99534.94920    -0.00000    -0.00000   401.28313
  Hartree 98115.32192 97896.41455-86130.36965     0.00000    -0.00000   257.00237
  E(xc)   -2501.62511 -2505.49700 -2507.14918     0.00000    -0.00000     0.80467
  Local  ************************177933.64989    -0.00000    -0.00000  -610.53780
  n-local  -662.43698  -680.56033  -684.09309    -0.00000    -0.00000    -3.36131
  augment   150.76835   159.87852   161.83112    -0.00000     0.00000    -2.04799
  Kinetic 10096.89106 10296.37235 10295.26290     0.00000     0.00000   -44.59733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.31071    -8.20073    -6.75066     0.00000    -0.00000     0.09795
  -------------------------------------------------------------------------------------
  Total      -8.83327     6.35395    -3.91994     0.00000     0.00000    -1.35630
  in kB      -3.84108     2.76297    -1.70456     0.00000     0.00000    -0.58978
  external pressure =       -0.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.222E+03 0.255E-12 0.782E+03   -.220E+03 0.382E-13 -.784E+03   -.230E+01 0.000E+00 0.115E+01   0.492E-01 -.100E-11 -.708E-01
   -.136E+03 -.144E-11 -.356E+02   0.138E+03 0.410E-12 0.330E+02   -.141E+01 0.000E+00 0.247E+01   -.287E-02 0.567E-12 0.994E-02
   0.101E+02 -.195E+02 0.118E+03   -.108E+02 0.189E+02 -.122E+03   0.666E+00 0.609E+00 0.420E+01   0.135E-01 -.409E-01 0.329E-01
   0.101E+02 0.195E+02 0.118E+03   -.108E+02 -.189E+02 -.122E+03   0.666E+00 -.609E+00 0.420E+01   0.135E-01 0.409E-01 0.329E-01
   -.119E+03 -.139E-11 0.829E+02   0.118E+03 0.625E-12 -.855E+02   0.884E+00 0.000E+00 0.236E+01   -.605E-02 -.934E-12 0.143E-01
   0.142E+03 -.651E-12 0.122E+04   -.139E+03 0.497E-13 -.122E+04   -.332E+01 0.000E+00 -.337E+01   -.663E-01 0.187E-11 -.791E-01
   -.143E+03 -.109E+03 0.979E+03   0.143E+03 0.108E+03 -.980E+03   0.316E+00 0.107E+01 0.630E+00   -.861E-01 0.648E-01 -.280E-01
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   0.637E+01 -.327E+02 -.159E+03   -.496E+01 0.385E+02 0.161E+03   -.148E+01 -.592E+01 -.229E+01   -.135E-02 -.261E-02 0.101E-02
   0.637E+01 0.327E+02 -.159E+03   -.496E+01 -.385E+02 0.161E+03   -.148E+01 0.592E+01 -.229E+01   -.135E-02 0.261E-02 0.101E-02
   0.555E+02 0.527E+02 -.128E+03   -.604E+02 -.578E+02 0.128E+03   0.504E+01 0.532E+01 -.238E-01   0.240E-03 -.326E-02 0.337E-03
   0.555E+02 -.527E+02 -.128E+03   -.604E+02 0.578E+02 0.128E+03   0.504E+01 -.532E+01 -.238E-01   0.240E-03 0.326E-02 0.337E-03
   -.485E+02 0.145E+02 -.202E+03   0.536E+02 -.156E+02 0.209E+03   -.525E+01 0.108E+01 -.632E+01   0.252E-03 -.380E-02 0.552E-03
   -.485E+02 -.145E+02 -.202E+03   0.536E+02 0.156E+02 0.209E+03   -.525E+01 -.108E+01 -.632E+01   0.252E-03 0.380E-02 0.552E-03
   -.224E+02 0.761E+02 0.855E+02   0.256E+02 -.833E+02 -.870E+02   -.315E+01 0.713E+01 0.139E+01   0.430E-02 0.274E-02 -.243E-02
   -.224E+02 -.761E+02 0.855E+02   0.256E+02 0.833E+02 -.870E+02   -.315E+01 -.713E+01 0.139E+01   0.430E-02 -.274E-02 -.243E-02
   0.323E+02 0.286E+01 0.127E+03   -.382E+02 -.310E+01 -.131E+03   0.573E+01 0.160E+00 0.425E+01   0.113E-01 0.554E-02 -.138E-02
   0.323E+02 -.286E+01 0.127E+03   -.382E+02 0.310E+01 -.131E+03   0.573E+01 -.160E+00 0.425E+01   0.113E-01 -.554E-02 -.138E-02
   -.207E+02 -.156E-12 -.306E+02   0.237E+02 0.118E-13 0.343E+02   -.306E+01 0.000E+00 -.403E+01   0.174E-02 -.106E-12 0.226E-02
   0.354E+02 -.708E-13 0.304E+02   -.376E+02 0.896E-14 -.385E+02   0.239E+01 0.000E+00 0.792E+01   -.657E-03 -.576E-13 0.152E-02
 -----------------------------------------------------------------------------------------------
   -.219E+02 0.380E-10 -.220E+03   -.639E-12 -.432E-13 -.485E-11   0.222E+02 0.000E+00 0.220E+03   -.305E+00 -.574E-11 -.364E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42537      8.02780      1.42855        -0.079191      0.000000      0.024825
      4.31937      8.02780      5.38016         0.038113      0.000000     -0.005514
      5.51166     12.90934      4.25451         0.046526      0.014787      0.112711
      5.51166      3.14626      4.25451         0.046526     -0.014787      0.112711
      1.03868      0.00000      4.77265         0.077933      0.000000     -0.206215
      2.06516      0.00000     -0.37963         0.014288      0.000000      0.092896
      3.02470      5.61106      1.11897         0.005920     -0.043523      0.014888
      3.02470     10.44454      1.11897         0.005920      0.043523      0.014888
      9.52686     11.86565      2.78068        -0.006063      0.015946     -0.015327
      9.52686      4.18995      2.78068        -0.006063     -0.015946     -0.015327
      1.12804     11.83783      8.47702        -0.064594      0.026765     -0.032829
      1.12804      4.21777      8.47702        -0.064594     -0.026765     -0.032829
      7.63748      0.00000      9.23808         0.143989      0.000000     -0.065607
      3.19270      8.02780      8.88444         0.061447      0.000000     -0.080199
      5.26261     12.95576      8.02352         0.073623      0.033060      0.105888
      5.26261      3.09984      8.02352         0.073623     -0.033060      0.105888
      8.38032     13.51603      7.30131        -0.309108      0.007716      0.319418
      8.38032      2.53957      7.30131        -0.309108     -0.007716      0.319418
      3.50129     10.86142      7.57366        -0.044527      0.076545     -0.104538
      3.50129      5.19418      7.57366        -0.044527     -0.076545     -0.104538
      9.43983      5.60941      0.51030         0.032972     -0.222203     -0.088031
      9.43983     10.44619      0.51030         0.032972      0.222203     -0.088031
      4.44712      2.69744      1.24657        -0.013225      0.061435      0.062147
      4.44712     13.35816      1.24657        -0.013225     -0.061435      0.062147
      1.09568      8.02780      5.35998         0.003492      0.000000     -0.010909
      8.27865      8.02780      9.86194         0.029643      0.000000      0.061966
      3.54773     14.35705      7.05791        -0.004336      0.055125      0.043913
      3.54773      1.69855      7.05791        -0.004336     -0.055125      0.043913
      6.67036      0.00000      4.74229         0.042571      0.000000      0.121401
     -0.20247      0.00000      1.92590         0.033814      0.000000      0.054377
      5.61244      6.12212      3.56966        -0.022342      0.074323     -0.043160
      5.61244      9.93348      3.56966        -0.022342     -0.074323     -0.043160
      3.38657     11.60378      8.88100        -0.027158     -0.031589      0.045590
      3.38657      4.45182      8.88100        -0.027158      0.031589      0.045590
      8.82096     12.18943      7.90306         0.079042     -0.122593     -0.056133
      8.82096      3.86617      7.90306         0.079042      0.122593     -0.056133
      6.93012     13.42933      6.98264         0.184658     -0.010481     -0.041272
      6.93012      2.62627      6.98264         0.184658      0.010481     -0.041272
      8.54156     14.51942      8.44079         0.004382      0.051264      0.094189
      8.54156      1.53618      8.44079         0.004382     -0.051264      0.094189
      3.96583      9.46170      7.83615         0.006561     -0.097062      0.027274
      3.96583      6.59390      7.83615         0.006561      0.097062      0.027274
      2.13211     10.86631      6.98362        -0.018082      0.027319      0.032278
      2.13211      5.18929      6.98362        -0.018082     -0.027319      0.032278
      9.21610     13.89924      6.19815         0.116930      0.141220     -0.331880
      9.21610      2.15636      6.19815         0.116930     -0.141220     -0.331880
      4.51564     11.50156      6.72367        -0.003442     -0.065871     -0.033104
      4.51564      4.55404      6.72367        -0.003442      0.065871     -0.033104
      1.33440      8.02780      8.30631        -0.143961      0.000000     -0.145720
      8.38136     10.87779      4.36939         0.021202      0.036967      0.006887
      8.38136      5.17781      4.36939         0.021202     -0.036967      0.006887
      1.45183     13.74347      9.09162        -0.010225     -0.048660      0.033212
      1.45183      2.31213      9.09162        -0.010225      0.048660      0.033212
      6.44096     11.36353      8.88153         0.005929      0.023677      0.135455
      6.44096      4.69207      8.88153         0.005929     -0.023677      0.135455
      1.58133     10.98774      3.91144         0.007318      0.061242     -0.031053
      1.58133      5.06786      3.91144         0.007318     -0.061242     -0.031053
      2.94344      8.02780      2.32097         0.031340      0.000000     -0.042976
      4.80030      3.87531      0.44344        -0.008456     -0.057057     -0.023984
      4.80030     12.18029      0.44344        -0.008456      0.057057     -0.023984
      0.10935      4.12770      0.74892         0.023989     -0.027122      0.027766
      0.10935     11.92790      0.74892         0.023989      0.027122      0.027766
      0.90115      6.18666     -0.31129         0.130201      0.119279     -0.110110
      0.90115      9.86894     -0.31129         0.130201     -0.119279     -0.110110
      8.10319      5.84579     -0.03447        -0.173703      0.027192     -0.058570
      8.10319     10.20981     -0.03447        -0.173703     -0.027192     -0.058570
      3.66415      1.71333      0.49234        -0.078587     -0.119921     -0.025285
      3.66415     14.34227      0.49234        -0.078587      0.119921     -0.025285
      5.67573      2.08403      1.84671         0.003520     -0.015728      0.059871
      5.67573     13.97157      1.84671         0.003520      0.015728      0.059871
      9.50490      6.15753      1.95243        -0.018493      0.043945      0.166944
      9.50490      9.89807      1.95243        -0.018493     -0.043945      0.166944
      3.58489      3.16797      2.45066         0.053584      0.022841      0.024274
      3.58489     12.88763      2.45066         0.053584     -0.022841      0.024274
      4.65002      8.02780     10.34180         0.091904      0.000000      0.028982
      6.34033      0.00000     10.69984         0.009911      0.000000      0.310420
     -0.41425      0.00000     10.83413        -0.115403      0.000000     -0.120628
      1.22586      2.50654      3.07696        -0.101755      0.121750      0.109940
      1.22586     13.54906      3.07696        -0.101755     -0.121750      0.109940
      5.51387     13.71249      9.91949         0.064975     -0.073208     -0.015745
      5.51387      2.34311      9.91949         0.064975      0.073208     -0.015745
      0.61573     10.60217     10.01683        -0.129308     -0.183595      0.048307
      0.61573      5.45343     10.01683        -0.129308      0.183595      0.048307
      7.99105      2.76220      2.79726         0.052057      0.098667      0.023122
      7.99105     13.29340      2.79726         0.052057     -0.098667      0.023122
      5.88978      0.00000      8.13396         0.007145      0.000000      0.046308
      1.20603      8.02780      7.27164         0.024996      0.000000      0.139297
      0.43074      8.02780      8.72257         0.094881      0.000000     -0.003441
      7.47006     10.58889      4.05665         0.034296      0.010967      0.008036
      7.47006      5.46671      4.05665         0.034296     -0.010967      0.008036
      8.86117     10.02878      4.43217        -0.026321      0.006420      0.030816
      8.86117      6.02682      4.43217        -0.026321     -0.006420      0.030816
      2.18643     14.08832      8.49423         0.030605      0.045547      0.016537
      2.18643      1.96728      8.49423         0.030605     -0.045547      0.016537
      0.63273     14.26896      8.89454        -0.058858     -0.053324     -0.015434
      0.63273      1.78664      8.89454        -0.058858      0.053324     -0.015434
      7.36342     11.44602      8.51539         0.005714     -0.020755     -0.000777
      7.36342      4.60958      8.51539         0.005714      0.020755     -0.000777
      6.15069     10.44802      8.73377         0.000581     -0.055861     -0.066291
      6.15069      5.60758      8.73377         0.000581      0.055861     -0.066291
      1.45341     10.12643      4.36245         0.001069     -0.070546      0.022549
      1.45341      5.92917      4.36245         0.001069      0.070546      0.022549
      2.00159     11.57840      4.55842         0.044278     -0.015326     -0.002066
      2.00159      4.47720      4.55842         0.044278      0.015326     -0.002066
      2.17315      8.02780      2.91893        -0.006477      0.000000      0.004800
      3.76466      8.02780      2.84576         0.023845      0.000000     -0.015829
      4.58865      8.02780     11.31607         0.005559      0.000000     -0.040090
      5.61729      8.02780     10.11601        -0.114957      0.000000      0.057923
      5.03636      0.00000      8.61019         0.044427      0.000000     -0.134862
     -0.65568      0.00000     11.77382         0.060418      0.000000     -0.005273
      6.53556      0.00000     11.65196        -0.157080      0.000000     -0.203360
      0.55664      0.00000     10.79011         0.063455      0.000000     -0.042763
      2.19461      2.72811      2.75358         0.072405      0.003751     -0.076837
      2.19461     13.32749      2.75358         0.072405     -0.003751     -0.076837
      0.89789      1.81090      2.45947         0.013265     -0.087222     -0.001292
      0.89789     14.24470      2.45947         0.013265      0.087222     -0.001292
      6.02560     13.04911     10.41720        -0.105095      0.004184     -0.021980
      6.02560      3.00649     10.41720        -0.105095     -0.004184     -0.021980
      5.77501     14.63090     10.28022        -0.060646     -0.004660      0.060072
      5.77501      1.42470     10.28022        -0.060646      0.004660      0.060072
     -0.06334      9.85933     10.03339         0.197353      0.169028     -0.051004
     -0.06334      6.19627     10.03339         0.197353     -0.169028     -0.051004
      1.22835     10.45699     10.76226        -0.123711     -0.007396     -0.065996
      1.22835      5.59861     10.76226        -0.123711      0.007396     -0.065996
      8.38261      1.87568      2.61961         0.000524     -0.112492     -0.032829
      8.38261     14.17992      2.61961         0.000524      0.112492     -0.032829
      7.17770      2.73382      2.19906        -0.104544     -0.050706     -0.045657
      7.17770     13.32178      2.19906        -0.104544      0.050706     -0.045657
      7.44058      0.00000      5.78004        -0.058063      0.000000     -0.238991
      5.60413      0.00000      7.19603         0.170156      0.000000     -0.062621
 -----------------------------------------------------------------------------------
    total drift:                                0.001968      0.000000     -0.027036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.0911255746 eV

  energy  without entropy=     -671.0583349827  energy(sigma->0) =     -671.07473028
 
 d Force = 0.1769950E-01[ 0.354E-02, 0.319E-01]  d Energy = 0.1562418E-01 0.208E-02
 d Force =-0.1971442E+02[-0.194E+02,-0.200E+02]  d Ewald  =-0.1971433E+02-0.939E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.3800183E-02  (-0.9798611E+00)
 number of electron     559.9999832 magnetization 
 augmentation part       34.6610877 magnetization 

  free energy =  -0.662913655576E+03  energy without entropy=  -0.662881714858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2912911E-01  (-0.3391327E-01)
 number of electron     559.9999834 magnetization 
 augmentation part       34.6393381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4501
  0.4501

  free energy =  -0.662942784682E+03  energy without entropy=  -0.662907568244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4327860E-03  (-0.3375461E-01)
 number of electron     559.9999831 magnetization 
 augmentation part       34.6671820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5797
  0.9035  0.2558

  free energy =  -0.662942351896E+03  energy without entropy=  -0.662911093411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.4628187E-02  (-0.1487396E-02)
 number of electron     559.9999832 magnetization 
 augmentation part       34.6963721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5107
  0.8628  0.3649  0.3044

  free energy =  -0.662937723710E+03  energy without entropy=  -0.662917996288E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.1690959E-02  (-0.3171490E-03)
 number of electron     559.9999832 magnetization 
 augmentation part       34.6298923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8462
  1.9798  0.9719  0.2930  0.1400

  free energy =  -0.662936032751E+03  energy without entropy=  -0.662897738900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3338716E-02  (-0.1112733E-01)
 number of electron     559.9999834 magnetization 
 augmentation part       34.6243120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8294
  2.1860  1.0068  0.4063  0.4063  0.1417

  free energy =  -0.662939371467E+03  energy without entropy=  -0.662901947418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.5493582E-02  (-0.7736954E-02)
 number of electron     559.9999832 magnetization 
 augmentation part       34.6645652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8594
  2.3992  0.9156  0.9156  0.3922  0.3922  0.1418

  free energy =  -0.662933877885E+03  energy without entropy=  -0.662903680332E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1667581E-03  (-0.2097487E-03)
 number of electron     559.9999832 magnetization 
 augmentation part       34.6645652 magnetization 

  free energy =  -0.662933711127E+03  energy without entropy=  -0.662901643527E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1013       2 -39.0971       3 -38.1512       4 -38.1512       5 -39.3231
       6 -37.6975       7 -36.8642       8 -36.8642       9 -41.5511      10 -41.5511
      11 -44.8123      12 -44.8123      13 -44.3328      14 -45.1013      15 -44.3572
      16 -44.3572      17 -99.8086      18 -99.8086      19-100.0900      20-100.0900
      21 -95.7509      22 -95.7509      23 -95.8438      24 -95.8438      25 -97.1922
      26 -98.3199      27 -97.9587      28 -97.9587      29 -99.1527      30 -95.9781
      31 -95.8440      32 -95.8440      33 -79.5993      34 -79.5993      35 -79.6016
      36 -79.6016      37 -79.5336      38 -79.5336      39 -79.6135      40 -79.6135
      41 -79.9943      42 -79.9943      43 -79.6642      44 -79.6642      45 -78.9519
      46 -78.9519      47 -79.5360      48 -79.5360      49 -80.0083      50 -77.9367
      51 -77.9367      52 -80.0889      53 -80.0889      54 -80.2050      55 -80.2050
      56 -78.5088      57 -78.5088      58 -77.8505      59 -75.2587      60 -75.2587
      61 -75.5793      62 -75.5793      63 -75.3124      64 -75.3124      65 -75.3237
      66 -75.3237      67 -75.4591      68 -75.4591      69 -75.5955      70 -75.5955
      71 -75.5799      72 -75.5799      73 -75.7351      74 -75.7351      75 -81.6754
      76 -79.1945      77 -81.2878      78 -77.2251      79 -77.2251      80 -80.1645
      81 -80.1645      82 -81.1524      83 -81.1524      84 -77.3806      85 -77.3806
      86 -80.5766      87 -42.3506      88 -43.4059      89 -40.9904      90 -40.9904
      91 -41.8993      92 -41.8993      93 -43.0769      94 -43.0769      95 -43.5305
      96 -43.5305      97 -43.3809      98 -43.3809      99 -44.1404     100 -44.1404
     101 -42.0931     102 -42.0931     103 -42.4402     104 -42.4402     105 -41.7499
     106 -41.8815     107 -45.3558     108 -44.8729     109 -44.2801     110 -45.2597
     111 -43.9239     112 -45.0932     113 -39.5590     114 -39.5590     115 -40.9699
     116 -40.9699     117 -44.1993     118 -44.1993     119 -42.9377     120 -42.9377
     121 -44.0613     122 -44.0613     123 -45.0316     124 -45.0316     125 -40.9982
     126 -40.9982     127 -40.2662     128 -40.2662     129 -42.7660     130 -43.9799
 
 
 
 E-fermi :  -1.6459     XC(G=0):  -4.1956     alpha+bet : -3.1975

 Fermi energy:        -1.6458808127

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0175      2.00000
      2     -31.8359      2.00000
      3     -30.8884      2.00000
      4     -30.8884      2.00000
      5     -30.4155      2.00000
      6     -29.8213      2.00000
      7     -29.6098      2.00000
      8     -29.6081      2.00000
      9     -28.5889      2.00000
     10     -28.5821      2.00000
     11     -28.1530      2.00000
     12     -28.1458      2.00000
     13     -26.1861      2.00000
     14     -25.9532      2.00000
     15     -25.6727      2.00000
     16     -25.6675      2.00000
     17     -25.3084      2.00000
     18     -24.9449      2.00000
     19     -24.9340      2.00000
     20     -24.7594      2.00000
     21     -24.7266      2.00000
     22     -24.7203      2.00000
     23     -24.7000      2.00000
     24     -24.5727      2.00000
     25     -24.5343      2.00000
     26     -24.4725      2.00000
     27     -24.4088      2.00000
     28     -24.3652      2.00000
     29     -24.1971      2.00000
     30     -24.1956      2.00000
     31     -24.1884      2.00000
     32     -24.1880      2.00000
     33     -24.1097      2.00000
     34     -24.1093      2.00000
     35     -24.0564      2.00000
     36     -24.0555      2.00000
     37     -23.9197      2.00000
     38     -23.9183      2.00000
     39     -23.8885      2.00000
     40     -23.8419      2.00000
     41     -23.2084      2.00000
     42     -23.2067      2.00000
     43     -23.2037      2.00000
     44     -22.5687      2.00000
     45     -22.5675      2.00000
     46     -22.5638      2.00000
     47     -22.0322      2.00000
     48     -22.0279      2.00000
     49     -21.7343      2.00000
     50     -21.7320      2.00000
     51     -20.1811      2.00000
     52     -20.1780      2.00000
     53     -20.1622      2.00000
     54     -20.1554      2.00000
     55     -20.0776      2.00000
     56     -20.0774      2.00000
     57     -20.0217      2.00000
     58     -20.0195      2.00000
     59     -19.8539      2.00000
     60     -19.8526      2.00000
     61     -19.6822      2.00000
     62     -19.6744      2.00000
     63     -19.2457      2.00000
     64     -17.7861      2.00000
     65     -17.6894      2.00000
     66     -17.5447      2.00000
     67     -16.7565      2.00000
     68     -15.7551      2.00000
     69     -15.7431      2.00000
     70     -15.6630      2.00000
     71     -15.5574      2.00000
     72     -15.4559      2.00000
     73     -15.4097      2.00000
     74     -15.2995      2.00000
     75     -15.0984      2.00000
     76     -15.0872      2.00000
     77     -14.5137      2.00000
     78     -14.4827      2.00000
     79     -14.3978      2.00000
     80     -14.3885      2.00000
     81     -14.3576      2.00000
     82     -14.3544      2.00000
     83     -14.2516      2.00000
     84     -14.1952      2.00000
     85     -14.0814      2.00000
     86     -13.9898      2.00000
     87     -13.9757      2.00000
     88     -13.9681      2.00000
     89     -13.9201      2.00000
     90     -13.9010      2.00000
     91     -13.8562      2.00000
     92     -13.5708      2.00000
     93     -13.5160      2.00000
     94     -13.3680      2.00000
     95     -13.3267      2.00000
     96     -13.2880      2.00000
     97     -13.2689      2.00000
     98     -13.2163      2.00000
     99     -13.2091      2.00000
    100     -13.1553      2.00000
    101     -13.1267      2.00000
    102     -13.0632      2.00000
    103     -13.0606      2.00000
    104     -12.9825      2.00000
    105     -12.9197      2.00000
    106     -12.8557      2.00000
    107     -12.6358      2.00000
    108     -12.5909      2.00000
    109     -12.4611      2.00000
    110     -12.3694      2.00000
    111     -12.0505      2.00000
    112     -11.9554      2.00000
    113     -11.7679      2.00000
    114     -11.6708      2.00000
    115     -11.6554      2.00000
    116     -11.5953      2.00000
    117     -11.5353      2.00000
    118     -11.4980      2.00000
    119     -11.3234      2.00000
    120     -11.2997      2.00000
    121     -11.2404      2.00000
    122     -11.1833      2.00000
    123     -11.1325      2.00000
    124     -10.9600      2.00000
    125     -10.7688      2.00000
    126     -10.7650      2.00000
    127     -10.6466      2.00000
    128     -10.5975      2.00000
    129     -10.5887      2.00000
    130     -10.5574      2.00000
    131     -10.5026      2.00000
    132     -10.4843      2.00000
    133     -10.2189      2.00000
    134     -10.2020      2.00000
    135     -10.2013      2.00000
    136     -10.1479      2.00000
    137     -10.0915      2.00000
    138      -9.9065      2.00000
    139      -9.7658      2.00000
    140      -9.6535      2.00000
    141      -9.6256      2.00000
    142      -9.6166      2.00000
    143      -9.6060      2.00000
    144      -9.5310      2.00000
    145      -9.4972      2.00000
    146      -9.4789      2.00000
    147      -9.2948      2.00000
    148      -9.2620      2.00000
    149      -9.1531      2.00000
    150      -9.0721      2.00000
    151      -9.0707      2.00000
    152      -8.7950      2.00000
    153      -8.7016      2.00000
    154      -8.6423      2.00000
    155      -8.6084      2.00000
    156      -8.5250      2.00000
    157      -8.3959      2.00000
    158      -8.3803      2.00000
    159      -8.3027      2.00000
    160      -8.2413      2.00000
    161      -8.2150      2.00000
    162      -8.1088      2.00000
    163      -8.0799      2.00000
    164      -8.0416      2.00000
    165      -7.9888      2.00000
    166      -7.9702      2.00000
    167      -7.9165      2.00000
    168      -7.9123      2.00000
    169      -7.9020      2.00000
    170      -7.8714      2.00000
    171      -7.8276      2.00000
    172      -7.7971      2.00000
    173      -7.7589      2.00000
    174      -7.7127      2.00000
    175      -7.6865      2.00000
    176      -7.6400      2.00000
    177      -7.5790      2.00000
    178      -7.5253      2.00000
    179      -7.5112      2.00000
    180      -7.4146      2.00000
    181      -7.3835      2.00000
    182      -7.3687      2.00000
    183      -7.2519      2.00000
    184      -7.2149      2.00000
    185      -7.1978      2.00000
    186      -7.1582      2.00000
    187      -7.1511      2.00000
    188      -7.0644      2.00000
    189      -7.0633      2.00000
    190      -7.0409      2.00000
    191      -7.0154      2.00000
    192      -6.9904      2.00000
    193      -6.9543      2.00000
    194      -6.9343      2.00000
    195      -6.8665      2.00000
    196      -6.8285      2.00000
    197      -6.8104      2.00000
    198      -6.7912      2.00000
    199      -6.6635      2.00000
    200      -6.6461      2.00000
    201      -6.6195      2.00000
    202      -6.6134      2.00000
    203      -6.5124      2.00000
    204      -6.4314      2.00000
    205      -6.4020      2.00000
    206      -6.3359      2.00000
    207      -6.3177      2.00000
    208      -6.2919      2.00000
    209      -6.2489      2.00000
    210      -6.2290      2.00000
    211      -6.2106      2.00000
    212      -6.2000      2.00000
    213      -6.1414      2.00000
    214      -6.1216      2.00000
    215      -6.0784      2.00000
    216      -6.0746      2.00000
    217      -6.0096      2.00000
    218      -5.9173      2.00000
    219      -5.8563      2.00000
    220      -5.7904      2.00000
    221      -5.7803      2.00000
    222      -5.7448      2.00000
    223      -5.7044      2.00000
    224      -5.6829      2.00000
    225      -5.6180      2.00000
    226      -5.5681      2.00000
    227      -5.5304      2.00000
    228      -5.5040      2.00000
    229      -5.2068      2.00000
    230      -5.1733      2.00000
    231      -5.0782      2.00000
    232      -4.9570      2.00000
    233      -4.9475      2.00000
    234      -4.9436      2.00000
    235      -4.8218      2.00000
    236      -4.8211      2.00000
    237      -4.6923      2.00000
    238      -4.5874      2.00000
    239      -4.5266      2.00000
    240      -4.5023      2.00000
    241      -4.4926      2.00000
    242      -4.1903      2.00000
    243      -4.1613      2.00000
    244      -4.1550      2.00000
    245      -4.1128      2.00000
    246      -4.0708      2.00000
    247      -4.0067      2.00000
    248      -3.9196      2.00000
    249      -3.9059      2.00000
    250      -3.8759      2.00000
    251      -3.8743      2.00000
    252      -3.8561      2.00000
    253      -3.7696      2.00000
    254      -3.7656      2.00000
    255      -3.7397      2.00000
    256      -3.6884      2.00000
    257      -3.6877      2.00000
    258      -3.6632      2.00000
    259      -3.6621      2.00000
    260      -3.6523      2.00000
    261      -3.5739      2.00000
    262      -3.5713      2.00000
    263      -3.5645      2.00000
    264      -3.5241      2.00000
    265      -3.5163      2.00000
    266      -3.4991      2.00000
    267      -3.3966      2.00000
    268      -3.2987      2.00000
    269      -2.1872      2.00000
    270      -2.1407      2.00000
    271      -2.1164      2.00000
    272      -2.0931      2.00000
    273      -1.9566      2.00000
    274      -1.9399      2.00000
    275      -1.8361      2.00000
    276      -1.8093      2.00000
    277      -1.7997      1.99999
    278      -1.7282      1.98008
    279      -1.7232      1.97115
    280      -1.6839      1.71753
    281      -1.6288      0.62916
    282      -0.9195      0.00000
    283      -0.2302      0.00000
    284       0.1732      0.00000
    285       0.2272      0.00000
    286       0.5688      0.00000
    287       0.6580      0.00000
    288       0.6982      0.00000
    289       0.7759      0.00000
    290       1.0796      0.00000
    291       1.1947      0.00000
    292       1.4183      0.00000
    293       1.5872      0.00000
    294       1.5932      0.00000
    295       1.6912      0.00000
    296       1.8467      0.00000
    297       1.9690      0.00000
    298       2.0602      0.00000
    299       2.0749      0.00000
    300       2.1730      0.00000
    301       2.2731      0.00000
    302       2.2861      0.00000
    303       2.3261      0.00000
    304       2.3736      0.00000
    305       2.4953      0.00000
    306       2.5158      0.00000
    307       2.6104      0.00000
    308       2.6233      0.00000
    309       2.6377      0.00000
    310       2.7044      0.00000
    311       2.7490      0.00000
    312       2.7737      0.00000
    313       2.8471      0.00000
    314       2.8902      0.00000
    315       2.9467      0.00000
    316       3.0312      0.00000
    317       3.0460      0.00000
    318       3.0755      0.00000
    319       3.1021      0.00000
    320       3.1059      0.00000
    321       3.1533      0.00000
    322       3.1882      0.00000
    323       3.2501      0.00000
    324       3.2714      0.00000
    325       3.3038      0.00000
    326       3.3507      0.00000
    327       3.4242      0.00000
    328       3.4366      0.00000
    329       3.4575      0.00000
    330       3.5510      0.00000
    331       3.5585      0.00000
    332       3.6211      0.00000
    333       3.6249      0.00000
    334       3.6334      0.00000
    335       3.6907      0.00000
    336       3.6993      0.00000
    337       3.7431      0.00000
    338       3.7673      0.00000
    339       3.8361      0.00000
    340       3.8788      0.00000
    341       3.8847      0.00000
    342       3.9253      0.00000
    343       3.9470      0.00000
    344       3.9589      0.00000
    345       4.0320      0.00000
    346       4.0416      0.00000
    347       4.0841      0.00000
    348       4.1242      0.00000
    349       4.1620      0.00000
    350       4.1944      0.00000
    351       4.2429      0.00000
    352       4.3072      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0175      2.00000
      2     -31.8359      2.00000
      3     -30.8884      2.00000
      4     -30.8884      2.00000
      5     -30.4155      2.00000
      6     -29.8213      2.00000
      7     -29.6098      2.00000
      8     -29.6081      2.00000
      9     -28.5888      2.00000
     10     -28.5820      2.00000
     11     -28.1532      2.00000
     12     -28.1460      2.00000
     13     -26.1861      2.00000
     14     -25.9532      2.00000
     15     -25.6727      2.00000
     16     -25.6675      2.00000
     17     -25.3084      2.00000
     18     -24.9451      2.00000
     19     -24.9343      2.00000
     20     -24.7555      2.00000
     21     -24.7259      2.00000
     22     -24.7212      2.00000
     23     -24.7068      2.00000
     24     -24.5706      2.00000
     25     -24.5323      2.00000
     26     -24.4717      2.00000
     27     -24.4080      2.00000
     28     -24.3649      2.00000
     29     -24.1972      2.00000
     30     -24.1958      2.00000
     31     -24.1880      2.00000
     32     -24.1876      2.00000
     33     -24.1121      2.00000
     34     -24.1118      2.00000
     35     -24.0538      2.00000
     36     -24.0531      2.00000
     37     -23.9211      2.00000
     38     -23.9196      2.00000
     39     -23.8881      2.00000
     40     -23.8417      2.00000
     41     -23.2085      2.00000
     42     -23.2067      2.00000
     43     -23.2037      2.00000
     44     -22.5697      2.00000
     45     -22.5675      2.00000
     46     -22.5629      2.00000
     47     -22.0445      2.00000
     48     -22.0401      2.00000
     49     -21.7191      2.00000
     50     -21.7171      2.00000
     51     -20.1809      2.00000
     52     -20.1778      2.00000
     53     -20.1620      2.00000
     54     -20.1552      2.00000
     55     -20.0771      2.00000
     56     -20.0769      2.00000
     57     -20.0217      2.00000
     58     -20.0194      2.00000
     59     -19.8588      2.00000
     60     -19.8574      2.00000
     61     -19.6822      2.00000
     62     -19.6744      2.00000
     63     -19.2458      2.00000
     64     -17.7860      2.00000
     65     -17.6902      2.00000
     66     -17.5453      2.00000
     67     -16.7563      2.00000
     68     -15.7559      2.00000
     69     -15.7429      2.00000
     70     -15.6629      2.00000
     71     -15.5572      2.00000
     72     -15.4562      2.00000
     73     -15.4102      2.00000
     74     -15.2995      2.00000
     75     -15.0983      2.00000
     76     -15.0857      2.00000
     77     -14.5062      2.00000
     78     -14.4792      2.00000
     79     -14.3958      2.00000
     80     -14.3868      2.00000
     81     -14.3582      2.00000
     82     -14.3561      2.00000
     83     -14.2538      2.00000
     84     -14.1930      2.00000
     85     -14.0668      2.00000
     86     -13.9957      2.00000
     87     -13.9823      2.00000
     88     -13.9755      2.00000
     89     -13.9200      2.00000
     90     -13.9013      2.00000
     91     -13.8580      2.00000
     92     -13.5730      2.00000
     93     -13.5157      2.00000
     94     -13.3686      2.00000
     95     -13.3270      2.00000
     96     -13.2880      2.00000
     97     -13.2682      2.00000
     98     -13.2158      2.00000
     99     -13.2091      2.00000
    100     -13.1559      2.00000
    101     -13.1265      2.00000
    102     -13.0631      2.00000
    103     -13.0609      2.00000
    104     -12.9764      2.00000
    105     -12.8966      2.00000
    106     -12.8358      2.00000
    107     -12.6558      2.00000
    108     -12.6222      2.00000
    109     -12.4515      2.00000
    110     -12.3727      2.00000
    111     -12.0256      2.00000
    112     -11.9984      2.00000
    113     -11.7683      2.00000
    114     -11.7089      2.00000
    115     -11.6999      2.00000
    116     -11.5963      2.00000
    117     -11.5035      2.00000
    118     -11.4728      2.00000
    119     -11.3118      2.00000
    120     -11.2817      2.00000
    121     -11.2412      2.00000
    122     -11.1758      2.00000
    123     -11.1299      2.00000
    124     -10.9651      2.00000
    125     -10.7877      2.00000
    126     -10.7830      2.00000
    127     -10.6377      2.00000
    128     -10.5834      2.00000
    129     -10.5784      2.00000
    130     -10.4865      2.00000
    131     -10.3694      2.00000
    132     -10.3531      2.00000
    133     -10.2323      2.00000
    134     -10.1940      2.00000
    135     -10.1893      2.00000
    136     -10.1477      2.00000
    137     -10.0852      2.00000
    138     -10.0199      2.00000
    139      -9.9097      2.00000
    140      -9.8977      2.00000
    141      -9.7652      2.00000
    142      -9.6517      2.00000
    143      -9.6470      2.00000
    144      -9.6226      2.00000
    145      -9.5970      2.00000
    146      -9.4668      2.00000
    147      -9.2899      2.00000
    148      -9.0049      2.00000
    149      -8.9898      2.00000
    150      -8.9151      2.00000
    151      -8.8763      2.00000
    152      -8.8362      2.00000
    153      -8.7825      2.00000
    154      -8.5999      2.00000
    155      -8.5272      2.00000
    156      -8.4790      2.00000
    157      -8.4030      2.00000
    158      -8.3863      2.00000
    159      -8.3460      2.00000
    160      -8.2412      2.00000
    161      -8.2050      2.00000
    162      -8.1678      2.00000
    163      -8.1266      2.00000
    164      -8.0844      2.00000
    165      -8.0603      2.00000
    166      -8.0485      2.00000
    167      -7.9493      2.00000
    168      -7.9393      2.00000
    169      -7.8810      2.00000
    170      -7.8661      2.00000
    171      -7.8410      2.00000
    172      -7.7426      2.00000
    173      -7.7295      2.00000
    174      -7.6666      2.00000
    175      -7.6601      2.00000
    176      -7.6479      2.00000
    177      -7.6130      2.00000
    178      -7.4791      2.00000
    179      -7.4597      2.00000
    180      -7.4147      2.00000
    181      -7.4094      2.00000
    182      -7.3697      2.00000
    183      -7.2497      2.00000
    184      -7.2168      2.00000
    185      -7.1897      2.00000
    186      -7.1708      2.00000
    187      -7.1593      2.00000
    188      -7.0743      2.00000
    189      -7.0671      2.00000
    190      -7.0396      2.00000
    191      -7.0134      2.00000
    192      -7.0015      2.00000
    193      -6.9755      2.00000
    194      -6.9707      2.00000
    195      -6.8652      2.00000
    196      -6.8219      2.00000
    197      -6.8057      2.00000
    198      -6.7914      2.00000
    199      -6.6791      2.00000
    200      -6.6721      2.00000
    201      -6.6135      2.00000
    202      -6.6022      2.00000
    203      -6.5130      2.00000
    204      -6.3977      2.00000
    205      -6.3646      2.00000
    206      -6.3583      2.00000
    207      -6.3316      2.00000
    208      -6.2983      2.00000
    209      -6.2552      2.00000
    210      -6.2491      2.00000
    211      -6.2091      2.00000
    212      -6.1528      2.00000
    213      -6.1189      2.00000
    214      -6.1113      2.00000
    215      -6.0964      2.00000
    216      -6.0775      2.00000
    217      -6.0058      2.00000
    218      -5.8758      2.00000
    219      -5.8362      2.00000
    220      -5.8356      2.00000
    221      -5.7870      2.00000
    222      -5.7690      2.00000
    223      -5.7037      2.00000
    224      -5.6859      2.00000
    225      -5.6196      2.00000
    226      -5.5719      2.00000
    227      -5.4934      2.00000
    228      -5.4770      2.00000
    229      -5.2124      2.00000
    230      -5.1738      2.00000
    231      -5.0757      2.00000
    232      -4.9582      2.00000
    233      -4.9383      2.00000
    234      -4.9376      2.00000
    235      -4.8306      2.00000
    236      -4.8183      2.00000
    237      -4.6976      2.00000
    238      -4.6218      2.00000
    239      -4.5948      2.00000
    240      -4.5232      2.00000
    241      -4.4763      2.00000
    242      -4.1921      2.00000
    243      -4.1720      2.00000
    244      -4.1231      2.00000
    245      -4.0706      2.00000
    246      -4.0624      2.00000
    247      -4.0078      2.00000
    248      -3.9454      2.00000
    249      -3.9404      2.00000
    250      -3.8852      2.00000
    251      -3.8546      2.00000
    252      -3.8354      2.00000
    253      -3.7986      2.00000
    254      -3.7599      2.00000
    255      -3.7483      2.00000
    256      -3.7259      2.00000
    257      -3.6950      2.00000
    258      -3.6649      2.00000
    259      -3.6603      2.00000
    260      -3.6335      2.00000
    261      -3.5923      2.00000
    262      -3.5652      2.00000
    263      -3.5648      2.00000
    264      -3.5290      2.00000
    265      -3.5145      2.00000
    266      -3.5060      2.00000
    267      -3.4023      2.00000
    268      -3.3001      2.00000
    269      -2.1849      2.00000
    270      -2.1322      2.00000
    271      -2.1059      2.00000
    272      -2.0963      2.00000
    273      -1.9434      2.00000
    274      -1.9266      2.00000
    275      -1.8366      2.00000
    276      -1.8107      2.00000
    277      -1.8098      2.00000
    278      -1.7278      1.97943
    279      -1.7272      1.97859
    280      -1.6860      1.74409
    281      -1.4020      0.00000
    282      -0.8116      0.00000
    283      -0.3738      0.00000
    284      -0.0923      0.00000
    285       0.0070      0.00000
    286       0.4397      0.00000
    287       0.6803      0.00000
    288       0.7638      0.00000
    289       1.0657      0.00000
    290       1.1709      0.00000
    291       1.3092      0.00000
    292       1.5286      0.00000
    293       1.5335      0.00000
    294       1.6261      0.00000
    295       1.7465      0.00000
    296       1.7627      0.00000
    297       1.9272      0.00000
    298       1.9987      0.00000
    299       2.1724      0.00000
    300       2.1808      0.00000
    301       2.2786      0.00000
    302       2.3164      0.00000
    303       2.3861      0.00000
    304       2.4990      0.00000
    305       2.5088      0.00000
    306       2.5238      0.00000
    307       2.6234      0.00000
    308       2.6605      0.00000
    309       2.7247      0.00000
    310       2.7630      0.00000
    311       2.8097      0.00000
    312       2.8281      0.00000
    313       2.8841      0.00000
    314       2.9359      0.00000
    315       2.9650      0.00000
    316       3.0139      0.00000
    317       3.0223      0.00000
    318       3.0350      0.00000
    319       3.0952      0.00000
    320       3.1045      0.00000
    321       3.1705      0.00000
    322       3.2031      0.00000
    323       3.2330      0.00000
    324       3.2938      0.00000
    325       3.3247      0.00000
    326       3.3689      0.00000
    327       3.4049      0.00000
    328       3.4316      0.00000
    329       3.4477      0.00000
    330       3.5119      0.00000
    331       3.5271      0.00000
    332       3.5836      0.00000
    333       3.5883      0.00000
    334       3.6099      0.00000
    335       3.6552      0.00000
    336       3.6665      0.00000
    337       3.6707      0.00000
    338       3.7034      0.00000
    339       3.7496      0.00000
    340       3.8483      0.00000
    341       3.8588      0.00000
    342       3.8920      0.00000
    343       3.8982      0.00000
    344       3.9083      0.00000
    345       3.9381      0.00000
    346       3.9973      0.00000
    347       4.0202      0.00000
    348       4.0427      0.00000
    349       4.0775      0.00000
    350       4.1079      0.00000
    351       4.1089      0.00000
    352       4.2237      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.660  -0.241  -0.000  -0.002   0.004  -0.000  -0.002   0.003
 -0.241  -1.901  -0.000  -0.003   0.006  -0.000  -0.003   0.006
 -0.000  -0.000 -17.201   0.000  -0.000 -16.939   0.000  -0.000
 -0.002  -0.003   0.000 -17.215  -0.003   0.000 -16.952  -0.003
  0.004   0.006  -0.000  -0.003 -17.217  -0.000  -0.003 -16.954
 -0.000  -0.000 -16.939   0.000  -0.000 -16.673   0.000  -0.000
 -0.002  -0.003   0.000 -16.952  -0.003   0.000 -16.686  -0.003
  0.003   0.006  -0.000  -0.003 -16.954  -0.000  -0.003 -16.688
 -0.000  -0.000   0.005   0.000  -0.000   0.004   0.000  -0.000
  0.000   0.000  -0.003  -0.000   0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.000  -0.004  -0.003   0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.005  -0.002
 -0.006  -0.001   0.000   0.000   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.046   0.089   0.000   0.047  -0.090   0.000   0.000   0.002   0.002   0.004
 -0.006   0.214   0.000   0.097  -0.268   0.000  -0.071   0.213   0.000   0.000  -0.010  -0.010  -0.013
  0.000   0.000   3.932   0.000   0.000  -1.831   0.000   0.000  -0.086   0.065   0.000   0.000   0.000
 -0.046   0.097   0.000   2.840  -0.315   0.000  -0.901   0.274   0.000   0.000   0.014  -0.029  -0.046
  0.089  -0.268   0.000  -0.315   2.818   0.000   0.274  -0.892   0.000   0.000   0.039  -0.021  -0.011
  0.000   0.000  -1.831   0.000   0.000   1.746   0.000   0.000   0.069  -0.053   0.000   0.000   0.000
  0.047  -0.071   0.000  -0.901   0.274   0.000   0.971  -0.234   0.000   0.000  -0.007   0.019   0.040
 -0.090   0.213   0.000   0.274  -0.892   0.000  -0.234   0.974   0.000   0.000  -0.030   0.021   0.001
  0.000   0.000  -0.086   0.000   0.000   0.069   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.065   0.000   0.000  -0.053   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.010   0.000   0.014   0.039   0.000  -0.007  -0.030   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.010   0.000  -0.029  -0.021   0.000   0.019   0.021   0.000   0.000  -0.001   0.003   0.002
  0.004  -0.013   0.000  -0.046  -0.011   0.000   0.040   0.001   0.000   0.000   0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196563
  Edisp (eV):   -8.18338

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88942.86212 88084.97588-99546.54717     0.00000    -0.00000   408.87157
  Hartree 98115.09258 97902.96073-86137.97915     0.00000    -0.00000   259.03693
  E(xc)   -2501.45193 -2505.32632 -2506.99023    -0.00000    -0.00000     0.80623
  Local  ************************177952.92778     0.00000    -0.00000  -619.18056
  n-local  -662.30968  -680.12998  -684.35928     0.00000     0.00000    -3.08280
  augment   150.73471   159.87369   161.68243    -0.00000     0.00000    -2.05819
  Kinetic 10095.65517 10295.54684 10294.76409    -0.00000     0.00000   -45.26417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.30344    -8.18645    -6.73846     0.00000    -0.00000     0.09419
  -------------------------------------------------------------------------------------
  Total      -9.35945     6.13789    -4.59207     0.00000     0.00000    -0.77680
  in kB      -4.06989     2.66902    -1.99683     0.00000     0.00000    -0.33778
  external pressure =       -1.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.222E+03 0.295E-11 0.784E+03   -.220E+03 -.841E-11 -.785E+03   -.232E+01 0.000E+00 0.112E+01   -.404E-02 0.101E-11 0.136E-02
   -.136E+03 -.402E-11 -.360E+02   0.137E+03 0.775E-12 0.334E+02   -.141E+01 0.000E+00 0.249E+01   -.242E-03 0.455E-12 0.696E-01
   0.952E+01 -.184E+02 0.118E+03   -.102E+02 0.178E+02 -.122E+03   0.671E+00 0.604E+00 0.421E+01   0.435E-02 -.196E-01 0.671E-01
   0.952E+01 0.184E+02 0.118E+03   -.102E+02 -.178E+02 -.122E+03   0.671E+00 -.604E+00 0.421E+01   0.435E-02 0.196E-01 0.671E-01
   -.120E+03 -.340E-12 0.833E+02   0.119E+03 0.132E-12 -.859E+02   0.912E+00 0.000E+00 0.234E+01   0.707E-02 -.351E-12 0.466E-01
   0.142E+03 0.326E-12 0.123E+04   -.139E+03 -.116E-11 -.122E+04   -.333E+01 0.000E+00 -.340E+01   -.372E-01 -.889E-12 -.572E-01
   -.143E+03 -.109E+03 0.978E+03   0.143E+03 0.108E+03 -.979E+03   0.312E+00 0.105E+01 0.628E+00   -.187E-01 0.192E-01 0.181E-01
   -.143E+03 0.109E+03 0.978E+03   0.143E+03 -.108E+03 -.979E+03   0.312E+00 -.105E+01 0.628E+00   -.187E-01 -.192E-01 0.181E-01
   0.141E+02 -.181E+02 0.946E+02   -.141E+02 0.180E+02 -.965E+02   0.605E-01 0.897E-01 0.188E+01   0.361E-03 -.259E-02 0.603E-02
   0.141E+02 0.181E+02 0.946E+02   -.141E+02 -.180E+02 -.965E+02   0.605E-01 -.897E-01 0.188E+01   0.361E-03 0.259E-02 0.603E-02
   0.133E+02 0.160E+02 -.188E+03   -.137E+02 -.152E+02 0.188E+03   0.451E+00 -.705E+00 0.128E-01   0.256E-02 -.968E-02 0.107E-01
   0.133E+02 -.160E+02 -.188E+03   -.137E+02 0.152E+02 0.188E+03   0.451E+00 0.705E+00 0.128E-01   0.256E-02 0.968E-02 0.107E-01
   -.110E+02 0.973E-12 -.226E+03   0.106E+02 -.105E-14 0.226E+03   0.708E+00 0.000E+00 0.313E+00   -.152E-02 -.156E-12 0.313E-02
   0.996E+01 0.672E-12 -.249E+03   -.949E+01 0.231E-13 0.246E+03   -.402E+00 0.000E+00 0.323E+01   -.455E-03 -.807E-13 0.141E-01
   0.178E+02 -.130E+02 -.155E+03   -.172E+02 0.130E+02 0.155E+03   -.585E+00 -.689E-01 0.469E+00   -.129E-02 -.578E-02 0.911E-02
   0.178E+02 0.130E+02 -.155E+03   -.172E+02 -.130E+02 0.155E+03   -.585E+00 0.689E-01 0.469E+00   -.129E-02 0.578E-02 0.911E-02
   -.197E+02 0.493E+02 -.298E+03   0.223E+02 -.473E+02 0.292E+03   -.251E+01 -.194E+01 0.582E+01   -.859E-02 -.991E-02 0.356E-01
   -.197E+02 -.493E+02 -.298E+03   0.223E+02 0.473E+02 0.292E+03   -.251E+01 0.194E+01 0.582E+01   -.859E-02 0.991E-02 0.356E-01
   0.865E+00 0.394E+02 -.378E+03   -.856E+00 -.364E+02 0.377E+03   -.378E-01 -.287E+01 0.476E+00   -.164E-02 -.217E-01 0.442E-01
   0.865E+00 -.394E+02 -.378E+03   -.856E+00 0.364E+02 0.377E+03   -.378E-01 0.287E+01 0.476E+00   -.164E-02 0.217E-01 0.442E-01
   0.474E+02 0.292E+02 0.733E+03   -.480E+02 -.274E+02 -.737E+03   0.651E+00 -.175E+01 0.410E+01   0.447E-03 -.606E-02 -.484E-02
   0.474E+02 -.292E+02 0.733E+03   -.480E+02 0.274E+02 -.737E+03   0.651E+00 0.175E+01 0.410E+01   0.447E-03 0.606E-02 -.484E-02
   -.442E+02 0.590E+02 0.638E+03   0.452E+02 -.584E+02 -.643E+03   -.926E+00 -.468E+00 0.470E+01   -.701E-02 0.113E-01 0.297E-01
   -.442E+02 -.590E+02 0.638E+03   0.452E+02 0.584E+02 -.643E+03   -.926E+00 0.468E+00 0.470E+01   -.701E-02 -.113E-01 0.297E-01
   0.136E+03 0.140E-11 -.587E+02   -.137E+03 0.105E-11 0.580E+02   0.532E+00 0.000E+00 0.661E+00   0.683E-02 0.651E-12 0.530E-01
   0.778E+02 -.428E-11 -.796E+03   -.786E+02 0.498E-13 0.796E+03   0.756E+00 0.000E+00 -.160E+00   0.217E-01 -.765E-12 0.219E-01
   0.594E+02 -.953E+02 -.275E+03   -.598E+02 0.961E+02 0.273E+03   0.423E+00 -.733E+00 0.140E+01   0.647E-02 -.878E-02 0.477E-01
   0.594E+02 0.953E+02 -.275E+03   -.598E+02 -.961E+02 0.273E+03   0.423E+00 0.733E+00 0.140E+01   0.647E-02 0.878E-02 0.477E-01
   0.807E+02 -.128E-11 0.194E+03   -.833E+02 -.304E-12 -.199E+03   0.267E+01 0.000E+00 0.503E+01   -.128E-01 -.512E-12 0.442E-01
   0.699E+02 -.676E-12 0.692E+03   -.706E+02 -.106E-11 -.693E+03   0.778E+00 0.000E+00 0.107E+01   -.163E-01 -.252E-14 0.575E-02
   -.355E+02 -.731E+02 0.274E+03   0.350E+02 0.730E+02 -.275E+03   0.416E+00 0.999E-01 0.695E+00   0.553E-03 0.170E-01 0.302E-01
   -.355E+02 0.731E+02 0.274E+03   0.350E+02 -.730E+02 -.275E+03   0.416E+00 -.999E-01 0.695E+00   0.553E-03 -.170E-01 0.302E-01
   0.161E+02 -.843E+02 -.882E+03   -.166E+02 0.104E+03 0.922E+03   0.562E+00 -.200E+02 -.398E+02   -.283E-02 -.330E-01 0.375E-01
   0.161E+02 0.843E+02 -.882E+03   -.166E+02 -.104E+03 0.922E+03   0.562E+00 0.200E+02 -.398E+02   -.283E-02 0.330E-01 0.375E-01
   -.734E+02 0.307E+03 -.497E+03   0.794E+02 -.341E+03 0.509E+03   -.603E+01 0.349E+02 -.118E+02   0.589E-02 -.253E-01 0.278E-01
   -.734E+02 -.307E+03 -.497E+03   0.794E+02 0.341E+03 0.509E+03   -.603E+01 -.349E+02 -.118E+02   0.589E-02 0.253E-01 0.278E-01
   0.211E+03 0.430E+02 -.171E+03   -.249E+03 -.434E+02 0.154E+03   0.384E+02 0.338E+00 0.164E+02   -.188E-01 -.718E-03 0.362E-01
   0.211E+03 -.430E+02 -.171E+03   -.249E+03 0.434E+02 0.154E+03   0.384E+02 -.338E+00 0.164E+02   -.188E-01 0.718E-03 0.362E-01
   -.636E+02 -.115E+03 -.685E+03   0.708E+02 0.135E+03 0.712E+03   -.720E+01 -.198E+02 -.268E+02   -.643E-03 -.632E-02 0.320E-01
   -.636E+02 0.115E+03 -.685E+03   0.708E+02 -.135E+03 0.712E+03   -.720E+01 0.198E+02 -.268E+02   -.643E-03 0.632E-02 0.320E-01
   -.141E+03 0.226E+03 -.484E+03   0.160E+03 -.260E+03 0.485E+03   -.191E+02 0.339E+02 -.172E+01   -.599E-02 -.207E-01 0.543E-01
   -.141E+03 -.226E+03 -.484E+03   0.160E+03 0.260E+03 0.485E+03   -.191E+02 -.339E+02 -.172E+01   -.599E-02 0.207E-01 0.543E-01
   0.255E+03 0.257E+02 -.164E+03   -.294E+03 -.303E+02 0.138E+03   0.385E+02 0.465E+01 0.261E+02   -.147E-02 -.150E-01 0.483E-01
   0.255E+03 -.257E+02 -.164E+03   -.294E+03 0.303E+02 0.138E+03   0.385E+02 -.465E+01 0.261E+02   -.147E-02 0.150E-01 0.483E-01
   -.182E+03 -.491E+02 0.724E+02   0.212E+03 0.613E+02 -.114E+03   -.301E+02 -.122E+02 0.413E+02   0.442E-02 0.171E-01 0.176E-01
   -.182E+03 0.491E+02 0.724E+02   0.212E+03 -.613E+02 -.114E+03   -.301E+02 0.122E+02 0.413E+02   0.442E-02 -.171E-01 0.176E-01
   -.172E+03 -.450E+02 -.583E+02   0.203E+03 0.607E+02 0.247E+02   -.310E+02 -.157E+02 0.336E+02   -.202E-02 -.118E-01 0.411E-01
   -.172E+03 0.450E+02 -.583E+02   0.203E+03 -.607E+02 0.247E+02   -.310E+02 0.157E+02 0.336E+02   -.202E-02 0.118E-01 0.411E-01
   0.784E+02 0.811E-12 -.542E+03   -.559E+02 0.164E-12 0.551E+03   -.225E+02 0.000E+00 -.879E+01   0.786E-02 -.173E-12 0.534E-01
   0.340E+02 0.422E+02 -.358E+01   -.257E+02 -.429E+01 0.152E+02   -.828E+01 -.379E+02 -.116E+02   0.683E-02 -.110E-01 0.367E-01
   0.340E+02 -.422E+02 -.358E+01   -.257E+02 0.429E+01 0.152E+02   -.828E+01 0.379E+02 -.116E+02   0.683E-02 0.110E-01 0.367E-01
   -.772E+02 -.159E+02 -.744E+03   0.841E+02 -.432E+01 0.773E+03   -.695E+01 0.202E+02 -.287E+02   0.956E-02 -.322E-01 0.132E-01
   -.772E+02 0.159E+02 -.744E+03   0.841E+02 0.432E+01 0.773E+03   -.695E+01 -.202E+02 -.287E+02   0.956E-02 0.322E-01 0.132E-01
   -.305E+02 0.133E+03 -.693E+03   0.145E+02 -.106E+03 0.714E+03   0.160E+02 -.273E+02 -.207E+02   0.500E-03 -.162E-01 0.267E-01
   -.305E+02 -.133E+03 -.693E+03   0.145E+02 0.106E+03 0.714E+03   0.160E+02 0.273E+02 -.207E+02   0.500E-03 0.162E-01 0.267E-01
   -.168E+02 0.207E+02 0.144E+03   0.996E+01 -.141E+02 -.185E+03   0.684E+01 -.668E+01 0.402E+02   -.247E-03 -.218E-02 0.290E-01
   -.168E+02 -.207E+02 0.144E+03   0.996E+01 0.141E+02 -.185E+03   0.684E+01 0.668E+01 0.402E+02   -.247E-03 0.218E-02 0.290E-01
   -.618E+02 0.779E-12 0.470E+03   0.592E+02 0.746E-12 -.514E+03   0.259E+01 0.000E+00 0.442E+02   0.133E-01 0.596E-12 0.115E-01
   -.145E+03 -.191E+03 0.921E+03   0.160E+03 0.228E+03 -.949E+03   -.143E+02 -.369E+02 0.281E+02   -.109E-02 0.160E-01 -.122E-01
   -.145E+03 0.191E+03 0.921E+03   0.160E+03 -.228E+03 -.949E+03   -.143E+02 0.369E+02 0.281E+02   -.109E-02 -.160E-01 -.122E-01
   0.472E+01 0.323E+03 0.725E+03   0.278E+01 -.365E+03 -.728E+03   -.750E+01 0.414E+02 0.323E+01   0.115E-02 0.118E-01 -.150E-01
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 -----------------------------------------------------------------------------------------------
   -.227E+02 0.202E-10 -.220E+03   0.924E-12 -.185E-12 -.128E-11   0.228E+02 0.000E+00 0.218E+03   -.144E+00 0.276E-11 0.211E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42390      8.02780      1.42331        -0.067403      0.000000      0.024209
      4.32162      8.02780      5.37778         0.035702      0.000000     -0.000801
      5.51477     12.90664      4.25619         0.049541      0.011259      0.113827
      5.51477      3.14896      4.25619         0.049541     -0.011259      0.113827
      1.04375      0.00000      4.77272         0.075253      0.000000     -0.208895
      2.06445      0.00000     -0.38178         0.007938      0.000000      0.093937
      3.02402      5.60887      1.12205         0.000277     -0.034004      0.014592
      3.02402     10.44673      1.12205         0.000277      0.034004      0.014592
      9.52660     11.86583      2.77808        -0.010770      0.000698      0.010354
      9.52660      4.18977      2.77808        -0.010770     -0.000698      0.010354
      1.12536     11.83589      8.47746        -0.069089      0.035289     -0.037300
      1.12536      4.21971      8.47746        -0.069089     -0.035289     -0.037300
      7.63173      0.00000      9.23591         0.178247      0.000000     -0.018543
      3.19373      8.02780      8.88086         0.036618      0.000000     -0.095262
      5.26067     12.95790      8.02726         0.072785      0.016054      0.107134
      5.26067      3.09770      8.02726         0.072785     -0.016054      0.107134
      8.37573     13.52129      7.30336         0.056409      0.039847      0.019905
      8.37573      2.53431      7.30336         0.056409     -0.039847      0.019905
      3.50055     10.86335      7.57343        -0.022159      0.031013     -0.056447
      3.50055      5.19225      7.57343        -0.022159     -0.031013     -0.056447
      9.44003      5.60673      0.50746         0.036550      0.030472     -0.022873
      9.44003     10.44887      0.50746         0.036550     -0.030472     -0.022873
      4.44445      2.69556      1.25131        -0.011533      0.056749      0.094617
      4.44445     13.36004      1.25131        -0.011533     -0.056749      0.094617
      1.09748      8.02780      5.35817         0.006208      0.000000     -0.020994
      8.28492      8.02780      9.86466         0.014951      0.000000      0.063830
      3.54929     14.35845      7.06280        -0.011355      0.060442      0.038387
      3.54929      1.69715      7.06280        -0.011355     -0.060442      0.038387
      6.66225      0.00000      4.74435         0.030620      0.000000      0.109276
     -0.20565      0.00000      1.92696         0.038405      0.000000      0.046054
      5.61315      6.12349      3.56633        -0.020047      0.072243     -0.039462
      5.61315      9.93211      3.56633        -0.020047     -0.072243     -0.039462
      3.38692     11.60208      8.88411        -0.025119     -0.040112     -0.007343
      3.38692      4.45352      8.88411        -0.025119      0.040112     -0.007343
      8.82235     12.19090      7.89777         0.006864     -0.054139     -0.074701
      8.82235      3.86470      7.89777         0.006864      0.054139     -0.074701
      6.92643     13.43477      6.98434         0.180717     -0.010662     -0.022944
      6.92643      2.62083      6.98434         0.180717      0.010662     -0.022944
      8.54302     14.51971      8.44619        -0.038919      0.036554      0.080879
      8.54302      1.53589      8.44619        -0.038919     -0.036554      0.080879
      3.96595      9.46212      7.83508        -0.010826     -0.043608      0.000095
      3.96595      6.59348      7.83508        -0.010826      0.043608      0.000095
      2.13070     10.86887      6.98423         0.007246      0.023044      0.035585
      2.13070      5.18673      6.98423         0.007246     -0.023044      0.035585
      9.21483     13.91036      6.19519        -0.133957      0.041934     -0.023315
      9.21483      2.14524      6.19519        -0.133957     -0.041934     -0.023315
      4.51524     11.50378      6.72342        -0.021612     -0.069772     -0.009519
      4.51524      4.55182      6.72342        -0.021612      0.069772     -0.009519
      1.33195      8.02780      8.30244         0.031612      0.000000     -0.047789
      8.38218     10.87790      4.37059        -0.006832      0.014388      0.003497
      8.38218      5.17770      4.37059        -0.006832     -0.014388      0.003497
      1.45222     13.73953      9.09008        -0.011047     -0.031904      0.038046
      1.45222      2.31607      9.09008        -0.011047      0.031904      0.038046
      6.44291     11.36637      8.88308        -0.003379     -0.031339      0.115572
      6.44291      4.68923      8.88308        -0.003379      0.031339      0.115572
      1.58133     10.98920      3.91083        -0.005771     -0.051938      0.016482
      1.58133      5.06640      3.91083        -0.005771      0.051938      0.016482
      2.94698      8.02780      2.31700         0.016404      0.000000     -0.011125
      4.79603      3.87119      0.44434        -0.003486     -0.061064     -0.033427
      4.79603     12.18441      0.44434        -0.003486      0.061064     -0.033427
      0.11140      4.12976      0.74649         0.034830     -0.145891      0.034427
      0.11140     11.92584      0.74649         0.034830      0.145891      0.034427
      0.90366      6.18914     -0.31039         0.054451      0.073733     -0.072395
      0.90366      9.86646     -0.31039         0.054451     -0.073733     -0.072395
      8.10281      5.84494     -0.03832        -0.097965      0.001258     -0.033440
      8.10281     10.21066     -0.03832        -0.097965     -0.001258     -0.033440
      3.65902      1.70886      0.50278        -0.076619     -0.114023     -0.034133
      3.65902     14.34674      0.50278        -0.076619      0.114023     -0.034133
      5.67420      2.08314      1.85131        -0.019388     -0.004982      0.046422
      5.67420     13.97246      1.85131        -0.019388      0.004982      0.046422
      9.50263      6.15769      1.95443        -0.030803     -0.031002      0.024935
      9.50263      9.89791      1.95443        -0.030803      0.031002      0.024935
      3.58401      3.17046      2.45626         0.055512      0.007731      0.006406
      3.58401     12.88514      2.45626         0.055512     -0.007731      0.006406
      4.64905      8.02780     10.33861        -0.000099      0.000000      0.011631
      6.34449      0.00000     10.70547        -0.060332      0.000000      0.031029
     -0.41061      0.00000     10.83604        -0.093721      0.000000     -0.124480
      1.22263      2.50727      3.07775        -0.068006      0.053712     -0.002378
      1.22263     13.54833      3.07775        -0.068006     -0.053712     -0.002378
      5.51586     13.71338      9.92069         0.023394      0.013423     -0.047526
      5.51586      2.34222      9.92069         0.023394     -0.013423     -0.047526
      0.60948     10.60073     10.01776        -0.047648     -0.037707     -0.024530
      0.60948      5.45487     10.01776        -0.047648      0.037707     -0.024530
      7.99216      2.76212      2.79556         0.111303     -0.009380      0.005419
      7.99216     13.29348      2.79556         0.111303      0.009380      0.005419
      5.89114      0.00000      8.13424        -0.025941      0.000000      0.032928
      1.20561      8.02780      7.27248        -0.006734      0.000000      0.032408
      0.43348      8.02780      8.72282        -0.020972      0.000000      0.025427
      7.47237     10.58441      4.05538         0.060071      0.023923      0.016141
      7.47237      5.47119      4.05538         0.060071     -0.023923      0.016141
      8.86448     10.03030      4.43821        -0.030988      0.022333      0.024238
      8.86448      6.02530      4.43821        -0.030988     -0.022333      0.024238
      2.18651     14.08683      8.49276         0.013356      0.036917      0.026166
      2.18651      1.96877      8.49276         0.013356     -0.036917      0.026166
      0.63229     14.26606      8.89817        -0.041934     -0.057953     -0.020138
      0.63229      1.78954      8.89817        -0.041934      0.057953     -0.020138
      7.36535     11.45247      8.51663         0.000082     -0.023237      0.001329
      7.36535      4.60313      8.51663         0.000082      0.023237      0.001329
      6.15475     10.45037      8.72693         0.012564     -0.004410     -0.056214
      6.15475      5.60523      8.72693         0.012564      0.004410     -0.056214
      1.45490     10.12390      4.36015         0.012183      0.026472     -0.030840
      1.45490      5.93170      4.36015         0.012183     -0.026472     -0.030840
      2.00424     11.57654      4.55884         0.045488     -0.006029      0.000994
      2.00424      4.47906      4.55884         0.045488      0.006029      0.000994
      2.17397      8.02780      2.91268         0.020374      0.000000     -0.016069
      3.76677      8.02780      2.84475         0.007992      0.000000     -0.027722
      4.58394      8.02780     11.31159         0.014300      0.000000      0.003021
      5.61427      8.02780     10.11474        -0.032334      0.000000      0.042439
      5.02965      0.00000      8.59664         0.058725      0.000000     -0.124597
     -0.64959      0.00000     11.77658         0.067762      0.000000     -0.016019
      6.53962      0.00000     11.65232        -0.104481      0.000000      0.044159
      0.56078      0.00000     10.78892         0.029396      0.000000     -0.033704
      2.19314      2.73173      2.75301         0.034466     -0.008170     -0.042314
      2.19314     13.32387      2.75301         0.034466      0.008170     -0.042314
      0.89791      1.81084      2.45528         0.041694     -0.011146      0.078346
      0.89791     14.24476      2.45528         0.041694      0.011146      0.078346
      6.02185     13.05145     10.42293        -0.062051     -0.042558      0.015130
      6.02185      3.00415     10.42293        -0.062051      0.042558      0.015130
      5.77572     14.63363     10.27980        -0.062063     -0.030766      0.072011
      5.77572      1.42197     10.27980        -0.062063      0.030766      0.072011
     -0.06419      9.85869     10.03209         0.091465      0.050394     -0.037956
     -0.06419      6.19691     10.03209         0.091465     -0.050394     -0.037956
      1.22288     10.45936     10.76119        -0.088895     -0.024232     -0.009085
      1.22288      5.59624     10.76119        -0.088895      0.024232     -0.009085
      8.38590      1.87395      2.61434        -0.048186     -0.005562     -0.005177
      8.38590     14.18165      2.61434        -0.048186      0.005562     -0.005177
      7.17783      2.73253      2.19990        -0.119193     -0.047004     -0.054797
      7.17783     13.32307      2.19990        -0.119193      0.047004     -0.054797
      7.44824      0.00000      5.76951        -0.040785      0.000000     -0.228178
      5.61806      0.00000      7.19254         0.179083      0.000000     -0.071535
 -----------------------------------------------------------------------------------
    total drift:                               -0.003721      0.000000      0.000757


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.1170895811 eV

  energy  without entropy=     -671.0850219814  energy(sigma->0) =     -671.10105578
 
 d Force = 0.2595248E-01[ 0.153E-01, 0.366E-01]  d Energy = 0.2596401E-01-0.115E-04
 d Force = 0.4441087E+01[ 0.456E+01, 0.433E+01]  d Ewald  = 0.4441127E+01-0.397E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.025964  1 .order   -0.025952   -0.036605   -0.015300
  (g-gl).g = 0.115E+00      g.g   = 0.127E+00  gl.gl    = 0.176E+00
 g(Force)  = 0.127E+00   g(Stress)= 0.000E+00 ortho     = 0.117E-01
 gamma     =   0.65418
 trial     =   0.27177
 opt step  =   0.46693  (harmonic =   0.46693) maximal distance =0.02393485
 next E    =  -671.122572   (d E  =  -0.03145)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.6275524E-02  (-0.5054662E+00)
 number of electron     559.9999835 magnetization 
 augmentation part       34.6553046 magnetization 

  free energy =  -0.662927602361E+03  energy without entropy=  -0.662896561017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1289172E-01  (-0.1373041E-01)
 number of electron     559.9999835 magnetization 
 augmentation part       34.6235054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6984
  0.6984

  free energy =  -0.662940494079E+03  energy without entropy=  -0.662901400107E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5926421E-02  (-0.3213552E-02)
 number of electron     559.9999834 magnetization 
 augmentation part       34.7069444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5630
  0.8913  0.2346

  free energy =  -0.662946420500E+03  energy without entropy=  -0.662932984824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.6065276E-02  (-0.4500463E-03)
 number of electron     559.9999834 magnetization 
 augmentation part       34.6366134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4840
  0.9456  0.3261  0.1802

  free energy =  -0.662940355224E+03  energy without entropy=  -0.662904774305E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1787445E-02  (-0.2900668E-02)
 number of electron     559.9999835 magnetization 
 augmentation part       34.6593224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8408
  1.9649  0.9783  0.2757  0.1445

  free energy =  -0.662938567779E+03  energy without entropy=  -0.662909458881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.2126239E-03  (-0.1258307E-03)
 number of electron     559.9999835 magnetization 
 augmentation part       34.6593224 magnetization 

  free energy =  -0.662938355155E+03  energy without entropy=  -0.662903627477E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0890       2 -39.0933       3 -38.1462       4 -38.1462       5 -39.3110
       6 -37.6976       7 -36.8544       8 -36.8544       9 -41.5403      10 -41.5403
      11 -44.8116      12 -44.8116      13 -44.3336      14 -45.1076      15 -44.3611
      16 -44.3611      17 -99.8151      18 -99.8151      19-100.0954      20-100.0954
      21 -95.7475      22 -95.7475      23 -95.8382      24 -95.8382      25 -97.1850
      26 -98.3194      27 -97.9645      28 -97.9645      29 -99.1485      30 -95.9785
      31 -95.8389      32 -95.8389      33 -79.6011      34 -79.6011      35 -79.6035
      36 -79.6035      37 -79.5559      38 -79.5559      39 -79.6260      40 -79.6260
      41 -79.9945      42 -79.9945      43 -79.6719      44 -79.6719      45 -78.9214
      46 -78.9214      47 -79.5428      48 -79.5428      49 -80.0252      50 -77.9246
      51 -77.9246      52 -80.0847      53 -80.0847      54 -80.2063      55 -80.2063
      56 -78.4958      57 -78.4958      58 -77.8398      59 -75.2444      60 -75.2444
      61 -75.6003      62 -75.6003      63 -75.3067      64 -75.3067      65 -75.3240
      66 -75.3240      67 -75.4460      68 -75.4460      69 -75.5821      70 -75.5821
      71 -75.5546      72 -75.5546      73 -75.7344      74 -75.7344      75 -81.6917
      76 -79.1966      77 -81.2721      78 -77.2134      79 -77.2134      80 -80.1722
      81 -80.1722      82 -81.1647      83 -81.1647      84 -77.3719      85 -77.3719
      86 -80.5897      87 -42.3911      88 -43.4380      89 -40.9737      90 -40.9737
      91 -41.8841      92 -41.8841      93 -43.0688      94 -43.0688      95 -43.5255
      96 -43.5255      97 -43.3793      98 -43.3793      99 -44.1312     100 -44.1312
     101 -42.0603     102 -42.0603     103 -42.4307     104 -42.4307     105 -41.7328
     106 -41.8683     107 -45.3799     108 -44.9076     109 -44.2811     110 -45.2445
     111 -43.9720     112 -45.0754     113 -39.5324     114 -39.5324     115 -40.9399
     116 -40.9399     117 -44.2202     118 -44.2202     119 -42.9382     120 -42.9382
     121 -44.0990     122 -44.0990     123 -45.0572     124 -45.0572     125 -40.9628
     126 -40.9628     127 -40.2626     128 -40.2626     129 -42.7615     130 -43.9895
 
 
 
 E-fermi :  -1.6441     XC(G=0):  -4.1921     alpha+bet : -3.1975

 Fermi energy:        -1.6441394009

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0055      2.00000
      2     -31.8322      2.00000
      3     -30.8835      2.00000
      4     -30.8835      2.00000
      5     -30.4156      2.00000
      6     -29.8089      2.00000
      7     -29.6003      2.00000
      8     -29.5986      2.00000
      9     -28.5841      2.00000
     10     -28.5773      2.00000
     11     -28.1319      2.00000
     12     -28.1245      2.00000
     13     -26.2117      2.00000
     14     -25.9344      2.00000
     15     -25.7006      2.00000
     16     -25.6954      2.00000
     17     -25.3197      2.00000
     18     -24.9466      2.00000
     19     -24.9339      2.00000
     20     -24.7643      2.00000
     21     -24.7259      2.00000
     22     -24.7158      2.00000
     23     -24.7022      2.00000
     24     -24.5700      2.00000
     25     -24.5339      2.00000
     26     -24.4862      2.00000
     27     -24.4067      2.00000
     28     -24.3848      2.00000
     29     -24.1856      2.00000
     30     -24.1841      2.00000
     31     -24.1755      2.00000
     32     -24.1752      2.00000
     33     -24.1169      2.00000
     34     -24.1152      2.00000
     35     -24.0558      2.00000
     36     -24.0550      2.00000
     37     -23.8962      2.00000
     38     -23.8809      2.00000
     39     -23.8677      2.00000
     40     -23.8362      2.00000
     41     -23.2260      2.00000
     42     -23.1885      2.00000
     43     -23.1868      2.00000
     44     -22.5528      2.00000
     45     -22.5511      2.00000
     46     -22.5491      2.00000
     47     -22.0151      2.00000
     48     -22.0108      2.00000
     49     -21.7100      2.00000
     50     -21.7077      2.00000
     51     -20.1850      2.00000
     52     -20.1827      2.00000
     53     -20.1513      2.00000
     54     -20.1442      2.00000
     55     -20.0633      2.00000
     56     -20.0625      2.00000
     57     -20.0115      2.00000
     58     -20.0092      2.00000
     59     -19.8450      2.00000
     60     -19.8437      2.00000
     61     -19.6634      2.00000
     62     -19.6553      2.00000
     63     -19.2424      2.00000
     64     -17.7889      2.00000
     65     -17.6974      2.00000
     66     -17.5521      2.00000
     67     -16.7500      2.00000
     68     -15.7510      2.00000
     69     -15.7371      2.00000
     70     -15.6586      2.00000
     71     -15.5455      2.00000
     72     -15.4441      2.00000
     73     -15.4060      2.00000
     74     -15.2941      2.00000
     75     -15.0934      2.00000
     76     -15.0823      2.00000
     77     -14.5133      2.00000
     78     -14.4797      2.00000
     79     -14.3946      2.00000
     80     -14.3846      2.00000
     81     -14.3530      2.00000
     82     -14.3507      2.00000
     83     -14.2578      2.00000
     84     -14.2036      2.00000
     85     -14.0917      2.00000
     86     -14.0156      2.00000
     87     -13.9759      2.00000
     88     -13.9754      2.00000
     89     -13.9204      2.00000
     90     -13.9014      2.00000
     91     -13.8418      2.00000
     92     -13.6067      2.00000
     93     -13.5506      2.00000
     94     -13.3552      2.00000
     95     -13.3145      2.00000
     96     -13.2946      2.00000
     97     -13.2566      2.00000
     98     -13.2070      2.00000
     99     -13.1999      2.00000
    100     -13.1462      2.00000
    101     -13.1173      2.00000
    102     -13.0538      2.00000
    103     -13.0513      2.00000
    104     -12.9853      2.00000
    105     -12.9138      2.00000
    106     -12.8562      2.00000
    107     -12.6370      2.00000
    108     -12.5899      2.00000
    109     -12.4705      2.00000
    110     -12.4119      2.00000
    111     -12.0522      2.00000
    112     -11.9596      2.00000
    113     -11.7682      2.00000
    114     -11.6742      2.00000
    115     -11.6588      2.00000
    116     -11.5987      2.00000
    117     -11.5374      2.00000
    118     -11.4997      2.00000
    119     -11.3251      2.00000
    120     -11.3010      2.00000
    121     -11.2511      2.00000
    122     -11.1636      2.00000
    123     -11.1129      2.00000
    124     -10.9807      2.00000
    125     -10.7711      2.00000
    126     -10.7688      2.00000
    127     -10.6465      2.00000
    128     -10.5960      2.00000
    129     -10.5751      2.00000
    130     -10.5441      2.00000
    131     -10.4869      2.00000
    132     -10.4648      2.00000
    133     -10.2391      2.00000
    134     -10.1848      2.00000
    135     -10.1842      2.00000
    136     -10.1581      2.00000
    137     -10.0953      2.00000
    138      -9.9145      2.00000
    139      -9.7628      2.00000
    140      -9.6535      2.00000
    141      -9.6257      2.00000
    142      -9.6172      2.00000
    143      -9.6073      2.00000
    144      -9.5321      2.00000
    145      -9.4762      2.00000
    146      -9.4589      2.00000
    147      -9.2970      2.00000
    148      -9.2479      2.00000
    149      -9.1381      2.00000
    150      -9.0732      2.00000
    151      -9.0719      2.00000
    152      -8.7994      2.00000
    153      -8.7024      2.00000
    154      -8.6486      2.00000
    155      -8.6116      2.00000
    156      -8.5312      2.00000
    157      -8.4004      2.00000
    158      -8.3831      2.00000
    159      -8.3065      2.00000
    160      -8.2462      2.00000
    161      -8.2138      2.00000
    162      -8.1057      2.00000
    163      -8.0748      2.00000
    164      -8.0308      2.00000
    165      -7.9848      2.00000
    166      -7.9642      2.00000
    167      -7.9200      2.00000
    168      -7.9112      2.00000
    169      -7.9037      2.00000
    170      -7.8731      2.00000
    171      -7.8204      2.00000
    172      -7.7926      2.00000
    173      -7.7491      2.00000
    174      -7.7080      2.00000
    175      -7.6821      2.00000
    176      -7.6307      2.00000
    177      -7.5716      2.00000
    178      -7.5193      2.00000
    179      -7.5048      2.00000
    180      -7.4112      2.00000
    181      -7.3798      2.00000
    182      -7.3610      2.00000
    183      -7.2449      2.00000
    184      -7.2071      2.00000
    185      -7.1899      2.00000
    186      -7.1606      2.00000
    187      -7.1435      2.00000
    188      -7.0690      2.00000
    189      -7.0632      2.00000
    190      -7.0353      2.00000
    191      -7.0102      2.00000
    192      -6.9949      2.00000
    193      -6.9451      2.00000
    194      -6.9251      2.00000
    195      -6.8804      2.00000
    196      -6.8251      2.00000
    197      -6.8065      2.00000
    198      -6.7926      2.00000
    199      -6.6562      2.00000
    200      -6.6383      2.00000
    201      -6.6181      2.00000
    202      -6.6090      2.00000
    203      -6.5194      2.00000
    204      -6.4246      2.00000
    205      -6.3955      2.00000
    206      -6.3405      2.00000
    207      -6.3227      2.00000
    208      -6.2953      2.00000
    209      -6.2525      2.00000
    210      -6.2293      2.00000
    211      -6.2178      2.00000
    212      -6.2027      2.00000
    213      -6.1450      2.00000
    214      -6.1281      2.00000
    215      -6.0814      2.00000
    216      -6.0812      2.00000
    217      -6.0106      2.00000
    218      -5.9192      2.00000
    219      -5.8526      2.00000
    220      -5.7922      2.00000
    221      -5.7743      2.00000
    222      -5.7427      2.00000
    223      -5.6994      2.00000
    224      -5.6775      2.00000
    225      -5.6217      2.00000
    226      -5.5571      2.00000
    227      -5.5187      2.00000
    228      -5.4922      2.00000
    229      -5.1961      2.00000
    230      -5.1622      2.00000
    231      -5.0697      2.00000
    232      -4.9558      2.00000
    233      -4.9402      2.00000
    234      -4.9357      2.00000
    235      -4.8147      2.00000
    236      -4.8136      2.00000
    237      -4.6834      2.00000
    238      -4.5789      2.00000
    239      -4.5181      2.00000
    240      -4.4941      2.00000
    241      -4.4850      2.00000
    242      -4.1827      2.00000
    243      -4.1523      2.00000
    244      -4.1468      2.00000
    245      -4.1042      2.00000
    246      -4.0639      2.00000
    247      -3.9899      2.00000
    248      -3.9117      2.00000
    249      -3.8966      2.00000
    250      -3.8758      2.00000
    251      -3.8594      2.00000
    252      -3.8553      2.00000
    253      -3.7645      2.00000
    254      -3.7628      2.00000
    255      -3.7369      2.00000
    256      -3.6819      2.00000
    257      -3.6812      2.00000
    258      -3.6558      2.00000
    259      -3.6544      2.00000
    260      -3.6493      2.00000
    261      -3.5649      2.00000
    262      -3.5640      2.00000
    263      -3.5593      2.00000
    264      -3.5178      2.00000
    265      -3.5085      2.00000
    266      -3.4911      2.00000
    267      -3.3897      2.00000
    268      -3.2916      2.00000
    269      -2.1849      2.00000
    270      -2.1357      2.00000
    271      -2.1124      2.00000
    272      -2.0891      2.00000
    273      -1.9495      2.00000
    274      -1.9328      2.00000
    275      -1.8314      2.00000
    276      -1.8027      1.99999
    277      -1.7908      1.99997
    278      -1.7264      1.98001
    279      -1.7170      1.96077
    280      -1.6794      1.68110
    281      -1.6312      0.71537
    282      -0.9148      0.00000
    283      -0.2315      0.00000
    284       0.1712      0.00000
    285       0.2271      0.00000
    286       0.5691      0.00000
    287       0.6569      0.00000
    288       0.6986      0.00000
    289       0.7778      0.00000
    290       1.0812      0.00000
    291       1.1894      0.00000
    292       1.4197      0.00000
    293       1.5867      0.00000
    294       1.5901      0.00000
    295       1.6919      0.00000
    296       1.8464      0.00000
    297       1.9741      0.00000
    298       2.0562      0.00000
    299       2.0776      0.00000
    300       2.1716      0.00000
    301       2.2746      0.00000
    302       2.2816      0.00000
    303       2.3236      0.00000
    304       2.3685      0.00000
    305       2.4952      0.00000
    306       2.5062      0.00000
    307       2.6090      0.00000
    308       2.6210      0.00000
    309       2.6381      0.00000
    310       2.7004      0.00000
    311       2.7478      0.00000
    312       2.7780      0.00000
    313       2.8462      0.00000
    314       2.8882      0.00000
    315       2.9457      0.00000
    316       3.0339      0.00000
    317       3.0391      0.00000
    318       3.0732      0.00000
    319       3.1012      0.00000
    320       3.1031      0.00000
    321       3.1548      0.00000
    322       3.1785      0.00000
    323       3.2441      0.00000
    324       3.2675      0.00000
    325       3.2967      0.00000
    326       3.3473      0.00000
    327       3.4279      0.00000
    328       3.4348      0.00000
    329       3.4503      0.00000
    330       3.5481      0.00000
    331       3.5618      0.00000
    332       3.6122      0.00000
    333       3.6140      0.00000
    334       3.6284      0.00000
    335       3.6791      0.00000
    336       3.6946      0.00000
    337       3.7427      0.00000
    338       3.7633      0.00000
    339       3.8344      0.00000
    340       3.8807      0.00000
    341       3.8814      0.00000
    342       3.9236      0.00000
    343       3.9429      0.00000
    344       3.9656      0.00000
    345       4.0327      0.00000
    346       4.0335      0.00000
    347       4.0867      0.00000
    348       4.1218      0.00000
    349       4.1648      0.00000
    350       4.1937      0.00000
    351       4.2508      0.00000
    352       4.3132      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0055      2.00000
      2     -31.8322      2.00000
      3     -30.8835      2.00000
      4     -30.8835      2.00000
      5     -30.4156      2.00000
      6     -29.8089      2.00000
      7     -29.6003      2.00000
      8     -29.5986      2.00000
      9     -28.5840      2.00000
     10     -28.5772      2.00000
     11     -28.1320      2.00000
     12     -28.1246      2.00000
     13     -26.2117      2.00000
     14     -25.9344      2.00000
     15     -25.7006      2.00000
     16     -25.6954      2.00000
     17     -25.3198      2.00000
     18     -24.9469      2.00000
     19     -24.9342      2.00000
     20     -24.7610      2.00000
     21     -24.7208      2.00000
     22     -24.7163      2.00000
     23     -24.7133      2.00000
     24     -24.5678      2.00000
     25     -24.5318      2.00000
     26     -24.4855      2.00000
     27     -24.4059      2.00000
     28     -24.3844      2.00000
     29     -24.1857      2.00000
     30     -24.1842      2.00000
     31     -24.1752      2.00000
     32     -24.1748      2.00000
     33     -24.1191      2.00000
     34     -24.1176      2.00000
     35     -24.0537      2.00000
     36     -24.0530      2.00000
     37     -23.8967      2.00000
     38     -23.8819      2.00000
     39     -23.8680      2.00000
     40     -23.8360      2.00000
     41     -23.2261      2.00000
     42     -23.1886      2.00000
     43     -23.1868      2.00000
     44     -22.5540      2.00000
     45     -22.5511      2.00000
     46     -22.5479      2.00000
     47     -22.0273      2.00000
     48     -22.0229      2.00000
     49     -21.6949      2.00000
     50     -21.6929      2.00000
     51     -20.1849      2.00000
     52     -20.1826      2.00000
     53     -20.1511      2.00000
     54     -20.1440      2.00000
     55     -20.0626      2.00000
     56     -20.0619      2.00000
     57     -20.0115      2.00000
     58     -20.0092      2.00000
     59     -19.8500      2.00000
     60     -19.8486      2.00000
     61     -19.6634      2.00000
     62     -19.6553      2.00000
     63     -19.2424      2.00000
     64     -17.7888      2.00000
     65     -17.6982      2.00000
     66     -17.5528      2.00000
     67     -16.7497      2.00000
     68     -15.7518      2.00000
     69     -15.7368      2.00000
     70     -15.6585      2.00000
     71     -15.5454      2.00000
     72     -15.4443      2.00000
     73     -15.4065      2.00000
     74     -15.2941      2.00000
     75     -15.0933      2.00000
     76     -15.0808      2.00000
     77     -14.5050      2.00000
     78     -14.4759      2.00000
     79     -14.3926      2.00000
     80     -14.3828      2.00000
     81     -14.3537      2.00000
     82     -14.3528      2.00000
     83     -14.2610      2.00000
     84     -14.2003      2.00000
     85     -14.0782      2.00000
     86     -14.0222      2.00000
     87     -13.9887      2.00000
     88     -13.9757      2.00000
     89     -13.9203      2.00000
     90     -13.9017      2.00000
     91     -13.8434      2.00000
     92     -13.6090      2.00000
     93     -13.5502      2.00000
     94     -13.3558      2.00000
     95     -13.3149      2.00000
     96     -13.2946      2.00000
     97     -13.2559      2.00000
     98     -13.2064      2.00000
     99     -13.1999      2.00000
    100     -13.1468      2.00000
    101     -13.1171      2.00000
    102     -13.0536      2.00000
    103     -13.0515      2.00000
    104     -12.9802      2.00000
    105     -12.8907      2.00000
    106     -12.8352      2.00000
    107     -12.6566      2.00000
    108     -12.6215      2.00000
    109     -12.4608      2.00000
    110     -12.4153      2.00000
    111     -12.0271      2.00000
    112     -12.0029      2.00000
    113     -11.7691      2.00000
    114     -11.7123      2.00000
    115     -11.7023      2.00000
    116     -11.5996      2.00000
    117     -11.5054      2.00000
    118     -11.4745      2.00000
    119     -11.3141      2.00000
    120     -11.2836      2.00000
    121     -11.2517      2.00000
    122     -11.1562      2.00000
    123     -11.1102      2.00000
    124     -10.9861      2.00000
    125     -10.7900      2.00000
    126     -10.7865      2.00000
    127     -10.6381      2.00000
    128     -10.5846      2.00000
    129     -10.5647      2.00000
    130     -10.4662      2.00000
    131     -10.3526      2.00000
    132     -10.3378      2.00000
    133     -10.2522      2.00000
    134     -10.1771      2.00000
    135     -10.1727      2.00000
    136     -10.1575      2.00000
    137     -10.0890      2.00000
    138     -10.0046      2.00000
    139      -9.9170      2.00000
    140      -9.8806      2.00000
    141      -9.7618      2.00000
    142      -9.6516      2.00000
    143      -9.6488      2.00000
    144      -9.6227      2.00000
    145      -9.5978      2.00000
    146      -9.4674      2.00000
    147      -9.2919      2.00000
    148      -9.0061      2.00000
    149      -8.9908      2.00000
    150      -8.8972      2.00000
    151      -8.8589      2.00000
    152      -8.8386      2.00000
    153      -8.7841      2.00000
    154      -8.6088      2.00000
    155      -8.5333      2.00000
    156      -8.4840      2.00000
    157      -8.4048      2.00000
    158      -8.3906      2.00000
    159      -8.3473      2.00000
    160      -8.2422      2.00000
    161      -8.2060      2.00000
    162      -8.1689      2.00000
    163      -8.1220      2.00000
    164      -8.0778      2.00000
    165      -8.0526      2.00000
    166      -8.0411      2.00000
    167      -7.9440      2.00000
    168      -7.9404      2.00000
    169      -7.8790      2.00000
    170      -7.8706      2.00000
    171      -7.8355      2.00000
    172      -7.7375      2.00000
    173      -7.7289      2.00000
    174      -7.6613      2.00000
    175      -7.6541      2.00000
    176      -7.6376      2.00000
    177      -7.6065      2.00000
    178      -7.4742      2.00000
    179      -7.4545      2.00000
    180      -7.4059      2.00000
    181      -7.4050      2.00000
    182      -7.3637      2.00000
    183      -7.2418      2.00000
    184      -7.2097      2.00000
    185      -7.1801      2.00000
    186      -7.1739      2.00000
    187      -7.1551      2.00000
    188      -7.0745      2.00000
    189      -7.0670      2.00000
    190      -7.0339      2.00000
    191      -7.0096      2.00000
    192      -7.0080      2.00000
    193      -6.9666      2.00000
    194      -6.9623      2.00000
    195      -6.8790      2.00000
    196      -6.8184      2.00000
    197      -6.8018      2.00000
    198      -6.7926      2.00000
    199      -6.6726      2.00000
    200      -6.6647      2.00000
    201      -6.6183      2.00000
    202      -6.5922      2.00000
    203      -6.5197      2.00000
    204      -6.3905      2.00000
    205      -6.3618      2.00000
    206      -6.3611      2.00000
    207      -6.3319      2.00000
    208      -6.3037      2.00000
    209      -6.2603      2.00000
    210      -6.2497      2.00000
    211      -6.2087      2.00000
    212      -6.1571      2.00000
    213      -6.1281      2.00000
    214      -6.1154      2.00000
    215      -6.0994      2.00000
    216      -6.0841      2.00000
    217      -6.0076      2.00000
    218      -5.8813      2.00000
    219      -5.8310      2.00000
    220      -5.8246      2.00000
    221      -5.7886      2.00000
    222      -5.7676      2.00000
    223      -5.6964      2.00000
    224      -5.6835      2.00000
    225      -5.6241      2.00000
    226      -5.5604      2.00000
    227      -5.4818      2.00000
    228      -5.4653      2.00000
    229      -5.2015      2.00000
    230      -5.1624      2.00000
    231      -5.0673      2.00000
    232      -4.9581      2.00000
    233      -4.9345      2.00000
    234      -4.9261      2.00000
    235      -4.8213      2.00000
    236      -4.8117      2.00000
    237      -4.6894      2.00000
    238      -4.6127      2.00000
    239      -4.5858      2.00000
    240      -4.5156      2.00000
    241      -4.4690      2.00000
    242      -4.1852      2.00000
    243      -4.1650      2.00000
    244      -4.1141      2.00000
    245      -4.0618      2.00000
    246      -4.0546      2.00000
    247      -3.9919      2.00000
    248      -3.9366      2.00000
    249      -3.9318      2.00000
    250      -3.8677      2.00000
    251      -3.8559      2.00000
    252      -3.8386      2.00000
    253      -3.7917      2.00000
    254      -3.7583      2.00000
    255      -3.7408      2.00000
    256      -3.7223      2.00000
    257      -3.6884      2.00000
    258      -3.6573      2.00000
    259      -3.6552      2.00000
    260      -3.6268      2.00000
    261      -3.5839      2.00000
    262      -3.5608      2.00000
    263      -3.5568      2.00000
    264      -3.5230      2.00000
    265      -3.5088      2.00000
    266      -3.4959      2.00000
    267      -3.3952      2.00000
    268      -3.2931      2.00000
    269      -2.1828      2.00000
    270      -2.1269      2.00000
    271      -2.1034      2.00000
    272      -2.0908      2.00000
    273      -1.9363      2.00000
    274      -1.9194      2.00000
    275      -1.8319      2.00000
    276      -1.8032      1.99999
    277      -1.8021      1.99999
    278      -1.7257      1.97894
    279      -1.7207      1.96965
    280      -1.6819      1.71421
    281      -1.4056      0.00000
    282      -0.8064      0.00000
    283      -0.3724      0.00000
    284      -0.0928      0.00000
    285       0.0088      0.00000
    286       0.4380      0.00000
    287       0.6776      0.00000
    288       0.7638      0.00000
    289       1.0596      0.00000
    290       1.1722      0.00000
    291       1.3129      0.00000
    292       1.5229      0.00000
    293       1.5344      0.00000
    294       1.6239      0.00000
    295       1.7461      0.00000
    296       1.7591      0.00000
    297       1.9233      0.00000
    298       1.9960      0.00000
    299       2.1777      0.00000
    300       2.1783      0.00000
    301       2.2804      0.00000
    302       2.3107      0.00000
    303       2.3798      0.00000
    304       2.4899      0.00000
    305       2.5054      0.00000
    306       2.5256      0.00000
    307       2.6255      0.00000
    308       2.6600      0.00000
    309       2.7327      0.00000
    310       2.7631      0.00000
    311       2.8120      0.00000
    312       2.8302      0.00000
    313       2.8851      0.00000
    314       2.9369      0.00000
    315       2.9634      0.00000
    316       3.0101      0.00000
    317       3.0215      0.00000
    318       3.0341      0.00000
    319       3.0922      0.00000
    320       3.0973      0.00000
    321       3.1658      0.00000
    322       3.2030      0.00000
    323       3.2358      0.00000
    324       3.2881      0.00000
    325       3.3222      0.00000
    326       3.3618      0.00000
    327       3.4093      0.00000
    328       3.4222      0.00000
    329       3.4397      0.00000
    330       3.5160      0.00000
    331       3.5270      0.00000
    332       3.5797      0.00000
    333       3.5889      0.00000
    334       3.6146      0.00000
    335       3.6512      0.00000
    336       3.6657      0.00000
    337       3.6698      0.00000
    338       3.6962      0.00000
    339       3.7467      0.00000
    340       3.8509      0.00000
    341       3.8522      0.00000
    342       3.8767      0.00000
    343       3.8907      0.00000
    344       3.9064      0.00000
    345       3.9417      0.00000
    346       3.9940      0.00000
    347       4.0103      0.00000
    348       4.0414      0.00000
    349       4.0820      0.00000
    350       4.1091      0.00000
    351       4.1101      0.00000
    352       4.2293      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.660  -0.239   0.000  -0.002   0.004   0.000  -0.002   0.003
 -0.239  -1.902   0.000  -0.003   0.006   0.000  -0.003   0.006
  0.000   0.000 -17.198   0.000   0.000 -16.936   0.000   0.000
 -0.002  -0.003   0.000 -17.212  -0.003   0.000 -16.949  -0.003
  0.004   0.006   0.000  -0.003 -17.213   0.000  -0.003 -16.951
  0.000   0.000 -16.936   0.000   0.000 -16.670   0.000   0.000
 -0.002  -0.003   0.000 -16.949  -0.003   0.000 -16.683  -0.003
  0.003   0.006   0.000  -0.003 -16.951   0.000  -0.003 -16.685
  0.000   0.000   0.005  -0.000   0.000   0.005  -0.000   0.000
  0.000   0.000  -0.003   0.000  -0.000  -0.003   0.000  -0.000
 -0.003  -0.001  -0.000  -0.004  -0.003  -0.000  -0.003  -0.003
 -0.003  -0.001  -0.000   0.005  -0.002  -0.000   0.005  -0.002
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.045   0.089   0.000   0.046  -0.091   0.000   0.000   0.002   0.002   0.004
 -0.006   0.214   0.000   0.095  -0.269   0.000  -0.070   0.213   0.000   0.000  -0.010  -0.010  -0.013
  0.000   0.000   3.932   0.000   0.000  -1.831   0.000   0.000  -0.086   0.065   0.000   0.000   0.000
 -0.045   0.095   0.000   2.842  -0.315   0.000  -0.903   0.274   0.000   0.000   0.014  -0.029  -0.046
  0.089  -0.269   0.000  -0.315   2.817   0.000   0.274  -0.891   0.000   0.000   0.039  -0.021  -0.011
  0.000   0.000  -1.831   0.000   0.000   1.745   0.000   0.000   0.069  -0.053   0.000   0.000   0.000
  0.046  -0.070   0.000  -0.903   0.274   0.000   0.973  -0.235   0.000   0.000  -0.007   0.019   0.040
 -0.091   0.213   0.000   0.274  -0.891   0.000  -0.235   0.974   0.000   0.000  -0.030   0.021   0.001
  0.000   0.000  -0.086   0.000   0.000   0.069   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.065   0.000   0.000  -0.053   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.010   0.000   0.014   0.039   0.000  -0.007  -0.030   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.010   0.000  -0.029  -0.021   0.000   0.019   0.021   0.000   0.000  -0.001   0.003   0.002
  0.004  -0.013   0.000  -0.046  -0.011   0.000   0.040   0.001   0.000   0.000   0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196567
  Edisp (eV):   -8.18469

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88941.53015 88091.13123-99554.70233     0.00000     0.00000   414.26538
  Hartree 98104.15545 97898.02768-86136.26150     0.00000    -0.00000   259.69845
  E(xc)   -2501.33010 -2505.20838 -2506.88364     0.00000    -0.00000     0.80991
  Local  ************************177958.93648    -0.00000    -0.00000  -624.03982
  n-local  -661.93186  -679.44595  -684.23538    -0.00000    -0.00000    -2.80748
  augment   150.58762   159.73080   161.44779    -0.00000     0.00000    -2.09336
  Kinetic 10093.93680 10293.82773 10293.59037    -0.00000     0.00000   -46.03215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.29793    -8.17586    -6.72937     0.00000    -0.00000     0.09171
  -------------------------------------------------------------------------------------
  Total     -10.99578     4.89689    -6.18966     0.00000     0.00000    -0.10736
  in kB      -4.78143     2.12938    -2.69153     0.00000     0.00000    -0.04669
  external pressure =       -1.78 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.222E+03 0.207E-11 0.785E+03   -.220E+03 -.347E-13 -.786E+03   -.233E+01 0.000E+00 0.111E+01   -.698E-01 -.974E-13 -.723E-01
   -.136E+03 0.963E-12 -.360E+02   0.137E+03 0.112E-11 0.336E+02   -.141E+01 0.000E+00 0.250E+01   0.206E-01 -.948E-12 -.254E+00
   0.913E+01 -.177E+02 0.118E+03   -.980E+01 0.170E+02 -.122E+03   0.676E+00 0.599E+00 0.422E+01   -.203E-01 0.115E+00 -.334E+00
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   0.215E+02 -.600E+02 0.119E+03   -.240E+02 0.654E+02 -.124E+03   0.256E+01 -.543E+01 0.484E+01   0.956E-02 0.744E-02 -.229E-01
   -.363E+02 0.650E+02 -.189E+03   0.405E+02 -.709E+02 0.194E+03   -.424E+01 0.588E+01 -.428E+01   0.104E-02 0.115E-01 -.646E-02
   -.363E+02 -.650E+02 -.189E+03   0.405E+02 0.709E+02 0.194E+03   -.424E+01 -.588E+01 -.428E+01   0.104E-02 -.115E-01 -.646E-02
   0.676E+01 -.328E+02 -.158E+03   -.538E+01 0.386E+02 0.161E+03   -.145E+01 -.590E+01 -.225E+01   -.673E-03 0.446E-02 -.795E-02
   0.676E+01 0.328E+02 -.158E+03   -.538E+01 -.386E+02 0.161E+03   -.145E+01 0.590E+01 -.225E+01   -.673E-03 -.446E-02 -.795E-02
   0.557E+02 0.534E+02 -.128E+03   -.608E+02 -.590E+02 0.128E+03   0.515E+01 0.549E+01 0.476E-02   -.193E-01 0.143E-01 -.129E-01
   0.557E+02 -.534E+02 -.128E+03   -.608E+02 0.590E+02 0.128E+03   0.515E+01 -.549E+01 0.476E-02   -.193E-01 -.143E-01 -.129E-01
   -.490E+02 0.141E+02 -.202E+03   0.543E+02 -.152E+02 0.209E+03   -.533E+01 0.103E+01 -.637E+01   -.643E-02 0.269E-01 0.614E-02
   -.490E+02 -.141E+02 -.202E+03   0.543E+02 0.152E+02 0.209E+03   -.533E+01 -.103E+01 -.637E+01   -.643E-02 -.269E-01 0.614E-02
   -.221E+02 0.752E+02 0.862E+02   0.251E+02 -.822E+02 -.876E+02   -.310E+01 0.698E+01 0.140E+01   -.130E-01 -.605E-02 -.215E-01
   -.221E+02 -.752E+02 0.862E+02   0.251E+02 0.822E+02 -.876E+02   -.310E+01 -.698E+01 0.140E+01   -.130E-01 0.605E-02 -.215E-01
   0.327E+02 0.300E+01 0.127E+03   -.386E+02 -.324E+01 -.131E+03   0.577E+01 0.179E+00 0.424E+01   -.363E-01 -.146E-01 -.266E-01
   0.327E+02 -.300E+01 0.127E+03   -.386E+02 0.324E+01 -.131E+03   0.577E+01 -.179E+00 0.424E+01   -.363E-01 0.146E-01 -.266E-01
   -.217E+02 0.188E-12 -.293E+02   0.249E+02 0.105E-12 0.330E+02   -.318E+01 0.000E+00 -.395E+01   -.573E-02 0.119E-12 -.225E-01
   0.339E+02 0.166E-12 0.310E+02   -.360E+02 0.714E-13 -.390E+02   0.221E+01 0.000E+00 0.797E+01   -.923E-03 0.155E-12 -.193E-01
 -----------------------------------------------------------------------------------------------
   -.237E+02 0.314E-10 -.206E+03   0.568E-12 0.255E-14 -.215E-11   0.233E+02 0.000E+00 0.217E+03   0.458E+00 0.452E-11 -.105E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42284      8.02780      1.41954        -0.060924      0.000000      0.022184
      4.32323      8.02780      5.37608         0.036265      0.000000     -0.002994
      5.51700     12.90471      4.25740         0.053078      0.007362      0.114331
      5.51700      3.15089      4.25740         0.053078     -0.007362      0.114331
      1.04740      0.00000      4.77277         0.075756      0.000000     -0.212865
      2.06394      0.00000     -0.38333        -0.006349      0.000000      0.085772
      3.02352      5.60729      1.12426        -0.008712     -0.024850      0.018254
      3.02352     10.44831      1.12426        -0.008712      0.024850      0.018254
      9.52642     11.86596      2.77622        -0.014237     -0.009758      0.029766
      9.52642      4.18964      2.77622        -0.014237      0.009758      0.029766
      1.12344     11.83449      8.47778        -0.072439      0.038283     -0.038054
      1.12344      4.22111      8.47778        -0.072439     -0.038283     -0.038054
      7.62759      0.00000      9.23435         0.203148      0.000000      0.014066
      3.19447      8.02780      8.87830        -0.002258      0.000000     -0.056416
      5.25928     12.95943      8.02995         0.071546      0.003023      0.107631
      5.25928      3.09617      8.02995         0.071546     -0.003023      0.107631
      8.37243     13.52506      7.30484         0.308633      0.061603     -0.186682
      8.37243      2.53054      7.30484         0.308633     -0.061603     -0.186682
      3.50002     10.86475      7.57325        -0.005921     -0.002494     -0.024804
      3.50002      5.19085      7.57325        -0.005921      0.002494     -0.024804
      9.44018      5.60481      0.50542         0.038920      0.209713      0.021667
      9.44018     10.45079      0.50542         0.038920     -0.209713      0.021667
      4.44253      2.69421      1.25472        -0.014928      0.038301      0.169623
      4.44253     13.36139      1.25472        -0.014928     -0.038301      0.169623
      1.09877      8.02780      5.35688         0.010716      0.000000     -0.037503
      8.28943      8.02780      9.86661         0.009023      0.000000      0.066914
      3.55041     14.35946      7.06632        -0.014763      0.067077      0.040423
      3.55041      1.69614      7.06632        -0.014763     -0.067077      0.040423
      6.65642      0.00000      4.74584         0.013687      0.000000      0.098061
     -0.20793      0.00000      1.92771         0.035912      0.000000      0.043236
      5.61366      6.12447      3.56395        -0.018164      0.071388     -0.040343
      5.61366      9.93113      3.56395        -0.018164     -0.071388     -0.040343
      3.38716     11.60085      8.88635        -0.023340     -0.043311     -0.044255
      3.38716      4.45475      8.88635        -0.023340      0.043311     -0.044255
      8.82335     12.19196      7.89397        -0.043760     -0.007489     -0.086773
      8.82335      3.86364      7.89397        -0.043760      0.007489     -0.086773
      6.92379     13.43867      6.98557         0.177238     -0.009830     -0.010900
      6.92379      2.61693      6.98557         0.177238      0.009830     -0.010900
      8.54407     14.51992      8.45008        -0.069858      0.028984      0.073702
      8.54407      1.53568      8.45008        -0.069858     -0.028984      0.073702
      3.96604      9.46243      7.83431        -0.021412     -0.004401     -0.023700
      3.96604      6.59317      7.83431        -0.021412      0.004401     -0.023700
      2.12968     10.87070      6.98466         0.022826      0.022189      0.037137
      2.12968      5.18490      6.98466         0.022826     -0.022189      0.037137
      9.21393     13.91835      6.19306        -0.301824     -0.022433      0.181514
      9.21393      2.13725      6.19306        -0.301824      0.022433      0.181514
      4.51494     11.50537      6.72324        -0.034133     -0.069903      0.005803
      4.51494      4.55023      6.72324        -0.034133      0.069903      0.005803
      1.33020      8.02780      8.29966         0.150867      0.000000      0.008555
      8.38276     10.87798      4.37146        -0.024920     -0.003862      0.000269
      8.38276      5.17762      4.37146        -0.024920      0.003862      0.000269
      1.45251     13.73671      9.08897        -0.010749     -0.021155      0.039461
      1.45251      2.31889      9.08897        -0.010749      0.021155      0.039461
      6.44431     11.36842      8.88420        -0.007165     -0.066273      0.100531
      6.44431      4.68718      8.88420        -0.007165      0.066273      0.100531
      1.58133     10.99024      3.91040        -0.013848     -0.127071      0.049306
      1.58133      5.06536      3.91040        -0.013848      0.127071      0.049306
      2.94952      8.02780      2.31414         0.009142      0.000000      0.011535
      4.79296      3.86822      0.44498         0.019758     -0.029158     -0.079590
      4.79296     12.18738      0.44498         0.019758      0.029158     -0.079590
      0.11287      4.13124      0.74474         0.042288     -0.228105      0.037126
      0.11287     11.92436      0.74474         0.042288      0.228105      0.037126
      0.90546      6.19092     -0.30973         0.003045      0.042893     -0.047624
      0.90546      9.86468     -0.30973         0.003045     -0.042893     -0.047624
      8.10253      5.84433     -0.04107        -0.049175     -0.015145     -0.017869
      8.10253     10.21127     -0.04107        -0.049175      0.015145     -0.017869
      3.65534      1.70565      0.51027        -0.089067     -0.131929     -0.067267
      3.65534     14.34995      0.51027        -0.089067      0.131929     -0.067267
      5.67310      2.08250      1.85461        -0.018846     -0.008214      0.036082
      5.67310     13.97310      1.85461        -0.018846      0.008214      0.036082
      9.50101      6.15780      1.95587        -0.038827     -0.081663     -0.070863
      9.50101      9.89780      1.95587        -0.038827      0.081663     -0.070863
      3.58338      3.17225      2.46028         0.050677     -0.000543      0.003837
      3.58338     12.88335      2.46028         0.050677      0.000543      0.003837
      4.64834      8.02780     10.33633        -0.066094      0.000000     -0.020858
      6.34748      0.00000     10.70951        -0.110326      0.000000     -0.168113
     -0.40800      0.00000     10.83742        -0.074506      0.000000     -0.123733
      1.22030      2.50779      3.07832        -0.045134      0.005653     -0.083032
      1.22030     13.54781      3.07832        -0.045134     -0.005653     -0.083032
      5.51729     13.71402      9.92155        -0.004525      0.075882     -0.069202
      5.51729      2.34158      9.92155        -0.004525     -0.075882     -0.069202
      0.60500     10.59969     10.01843        -0.003543      0.073546     -0.085689
      0.60500      5.45591     10.01843        -0.003543     -0.073546     -0.085689
      7.99295      2.76207      2.79434         0.150431     -0.087194     -0.008458
      7.99295     13.29353      2.79434         0.150431      0.087194     -0.008458
      5.89212      0.00000      8.13444        -0.057218      0.000000      0.020188
      1.20530      8.02780      7.27308        -0.032248      0.000000     -0.045169
      0.43544      8.02780      8.72299        -0.101412      0.000000      0.049900
      7.47403     10.58119      4.05447         0.078461      0.033622      0.022144
      7.47403      5.47441      4.05447         0.078461     -0.033622      0.022144
      8.86686     10.03139      4.44255        -0.035501      0.034594      0.019451
      8.86686      6.02421      4.44255        -0.035501     -0.034594      0.019451
      2.18657     14.08576      8.49170         0.000993      0.030773      0.033287
      2.18657      1.96984      8.49170         0.000993     -0.030773      0.033287
      0.63197     14.26398      8.90077        -0.029777     -0.061403     -0.023434
      0.63197      1.79162      8.90077        -0.029777      0.061403     -0.023434
      7.36674     11.45711      8.51752        -0.003959     -0.025703      0.003214
      7.36674      4.59849      8.51752        -0.003959      0.025703      0.003214
      6.15766     10.45205      8.72203         0.020507      0.030044     -0.046425
      6.15766      5.60355      8.72203         0.020507     -0.030044     -0.046425
      1.45597     10.12208      4.35850         0.019298      0.095215     -0.068388
      1.45597      5.93352      4.35850         0.019298     -0.095215     -0.068388
      2.00615     11.57520      4.55914         0.045476      0.000225      0.002197
      2.00615      4.48040      4.55914         0.045476     -0.000225      0.002197
      2.17455      8.02780      2.90819         0.039459      0.000000     -0.030669
      3.76828      8.02780      2.84402        -0.004665      0.000000     -0.036638
      4.58055      8.02780     11.30837         0.001926      0.000000      0.060839
      5.61210      8.02780     10.11383         0.054746      0.000000      0.024555
      5.02482      0.00000      8.58692         0.074037      0.000000     -0.120253
     -0.64521      0.00000     11.77856         0.072375      0.000000     -0.023211
      6.54254      0.00000     11.65258        -0.066099      0.000000      0.226379
      0.56376      0.00000     10.78806         0.004398      0.000000     -0.026506
      2.19207      2.73433      2.75260         0.008033     -0.016558     -0.017472
      2.19207     13.32127      2.75260         0.008033      0.016558     -0.017472
      0.89793      1.81079      2.45227         0.061078      0.042421      0.135477
      0.89793     14.24481      2.45227         0.061078     -0.042421      0.135477
      6.01916     13.05313     10.42705        -0.031999     -0.075919      0.042267
      6.01916      3.00247     10.42705        -0.031999      0.075919      0.042267
      5.77623     14.63560     10.27949        -0.063607     -0.050240      0.080989
      5.77623      1.42000     10.27949        -0.063607      0.050240      0.080989
     -0.06480      9.85823     10.03117         0.016786     -0.038578     -0.027131
     -0.06480      6.19737     10.03117         0.016786      0.038578     -0.027131
      1.21895     10.46107     10.76041        -0.047408     -0.049420      0.044087
      1.21895      5.59453     10.76041        -0.047408      0.049420      0.044087
      8.38826      1.87271      2.61055        -0.082983      0.067744      0.014349
      8.38826     14.18289      2.61055        -0.082983     -0.067744      0.014349
      7.17793      2.73160      2.20051        -0.126626     -0.044103     -0.061197
      7.17793     13.32400      2.20051        -0.126626      0.044103     -0.061197
      7.45374      0.00000      5.76194        -0.030836      0.000000     -0.223229
      5.62807      0.00000      7.19003         0.185627      0.000000     -0.073573
 -----------------------------------------------------------------------------------
    total drift:                                0.031997      0.000000     -0.021256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.1230496103 eV

  energy  without entropy=     -671.0883219326  energy(sigma->0) =     -671.10568577
 
 d Force = 0.5694158E-02[ 0.401E-03, 0.110E-01]  d Energy = 0.5960029E-02-0.266E-03
 d Force = 0.3331933E+01[ 0.339E+01, 0.327E+01]  d Ewald  = 0.3331953E+01-0.203E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2697695E-02  (-0.9496765E+00)
 number of electron     559.9999861 magnetization 
 augmentation part       34.6448366 magnetization 

  free energy =  -0.662941265474E+03  energy without entropy=  -0.662910152055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2296931E-01  (-0.2621519E-01)
 number of electron     559.9999862 magnetization 
 augmentation part       34.6283014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6599
  0.6599

  free energy =  -0.662964234787E+03  energy without entropy=  -0.662928683501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4546513E-02  (-0.1950169E-01)
 number of electron     559.9999861 magnetization 
 augmentation part       34.6547165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6123
  0.9113  0.3133

  free energy =  -0.662968781300E+03  energy without entropy=  -0.662939043482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.5933315E-02  (-0.1711809E-02)
 number of electron     559.9999861 magnetization 
 augmentation part       34.6715858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5635
  0.9006  0.3950  0.3950

  free energy =  -0.662962847985E+03  energy without entropy=  -0.662940375299E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1440
 total energy-change (2. order) :-0.5185587E-04  (-0.3231307E-03)
 number of electron     559.9999861 magnetization 
 augmentation part       34.6715858 magnetization 

  free energy =  -0.662962899841E+03  energy without entropy=  -0.662923842549E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0801       2 -39.0896       3 -38.1549       4 -38.1549       5 -39.3116
       6 -37.6942       7 -36.8494       8 -36.8494       9 -41.5286      10 -41.5286
      11 -44.8094      12 -44.8094      13 -44.3239      14 -45.1037      15 -44.3664
      16 -44.3664      17 -99.8187      18 -99.8187      19-100.0957      20-100.0957
      21 -95.7304      22 -95.7304      23 -95.8554      24 -95.8554      25 -97.1762
      26 -98.3230      27 -97.9725      28 -97.9725      29 -99.1579      30 -95.9756
      31 -95.8344      32 -95.8344      33 -79.5977      34 -79.5977      35 -79.5951
      36 -79.5951      37 -79.5526      38 -79.5526      39 -79.6308      40 -79.6308
      41 -79.9811      42 -79.9811      43 -79.6804      44 -79.6804      45 -78.9543
      46 -78.9543      47 -79.5536      48 -79.5536      49 -80.0315      50 -77.9236
      51 -77.9236      52 -80.0811      53 -80.0811      54 -80.2061      55 -80.2061
      56 -78.4932      57 -78.4932      58 -77.8341      59 -75.2556      60 -75.2556
      61 -75.5684      62 -75.5684      63 -75.2769      64 -75.2769      65 -75.2857
      66 -75.2857      67 -75.4363      68 -75.4363      69 -75.6071      70 -75.6071
      71 -75.5395      72 -75.5395      73 -75.7701      74 -75.7701      75 -81.7029
      76 -79.1878      77 -81.2554      78 -77.2118      79 -77.2118      80 -80.1795
      81 -80.1795      82 -81.1718      83 -81.1718      84 -77.3600      85 -77.3600
      86 -80.5966      87 -42.4309      88 -43.4299      89 -40.9824      90 -40.9824
      91 -41.8848      92 -41.8848      93 -43.0562      94 -43.0562      95 -43.5176
      96 -43.5176      97 -43.3681      98 -43.3681      99 -44.1277     100 -44.1277
     101 -42.0739     102 -42.0739     103 -42.4181     104 -42.4181     105 -41.7217
     106 -41.8663     107 -45.3831     108 -44.9250     109 -44.3019     110 -45.2169
     111 -43.9566     112 -45.0453     113 -39.5138     114 -39.5138     115 -40.9449
     116 -40.9449     117 -44.2171     118 -44.2171     119 -42.9447     120 -42.9447
     121 -44.1388     122 -44.1388     123 -45.0623     124 -45.0623     125 -40.9647
     126 -40.9647     127 -40.2257     128 -40.2257     129 -42.7947     130 -43.9880
 
 
 
 E-fermi :  -1.6345     XC(G=0):  -4.1987     alpha+bet : -3.1975

 Fermi energy:        -1.6344749321

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0061      2.00000
      2     -31.8286      2.00000
      3     -30.8920      2.00000
      4     -30.8919      2.00000
      5     -30.4128      2.00000
      6     -29.7999      2.00000
      7     -29.5955      2.00000
      8     -29.5938      2.00000
      9     -28.5815      2.00000
     10     -28.5748      2.00000
     11     -28.1314      2.00000
     12     -28.1239      2.00000
     13     -26.2228      2.00000
     14     -25.9080      2.00000
     15     -25.7208      2.00000
     16     -25.7156      2.00000
     17     -25.3311      2.00000
     18     -24.9469      2.00000
     19     -24.9332      2.00000
     20     -24.7655      2.00000
     21     -24.7242      2.00000
     22     -24.7090      2.00000
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    255      -3.7411      2.00000
    256      -3.7194      2.00000
    257      -3.6813      2.00000
    258      -3.6545      2.00000
    259      -3.6430      2.00000
    260      -3.6127      2.00000
    261      -3.5894      2.00000
    262      -3.5599      2.00000
    263      -3.5303      2.00000
    264      -3.5249      2.00000
    265      -3.5060      2.00000
    266      -3.4702      2.00000
    267      -3.3679      2.00000
    268      -3.2894      2.00000
    269      -2.1657      2.00000
    270      -2.1417      2.00000
    271      -2.1054      2.00000
    272      -2.0857      2.00000
    273      -1.9507      2.00000
    274      -1.9327      2.00000
    275      -1.8126      2.00000
    276      -1.8091      2.00000
    277      -1.7840      1.99998
    278      -1.7183      1.98222
    279      -1.7042      1.95127
    280      -1.6663      1.63188
    281      -1.4040      0.00000
    282      -0.8077      0.00000
    283      -0.3725      0.00000
    284      -0.0913      0.00000
    285       0.0053      0.00000
    286       0.4327      0.00000
    287       0.6782      0.00000
    288       0.7705      0.00000
    289       1.0554      0.00000
    290       1.1772      0.00000
    291       1.3078      0.00000
    292       1.5164      0.00000
    293       1.5321      0.00000
    294       1.6202      0.00000
    295       1.7435      0.00000
    296       1.7532      0.00000
    297       1.9203      0.00000
    298       1.9933      0.00000
    299       2.1754      0.00000
    300       2.1794      0.00000
    301       2.2781      0.00000
    302       2.3118      0.00000
    303       2.3812      0.00000
    304       2.4851      0.00000
    305       2.5010      0.00000
    306       2.5207      0.00000
    307       2.6237      0.00000
    308       2.6544      0.00000
    309       2.7218      0.00000
    310       2.7582      0.00000
    311       2.8104      0.00000
    312       2.8217      0.00000
    313       2.8800      0.00000
    314       2.9290      0.00000
    315       2.9578      0.00000
    316       3.0066      0.00000
    317       3.0236      0.00000
    318       3.0322      0.00000
    319       3.0830      0.00000
    320       3.0926      0.00000
    321       3.1570      0.00000
    322       3.2003      0.00000
    323       3.2286      0.00000
    324       3.2866      0.00000
    325       3.3128      0.00000
    326       3.3568      0.00000
    327       3.3997      0.00000
    328       3.4140      0.00000
    329       3.4303      0.00000
    330       3.5140      0.00000
    331       3.5200      0.00000
    332       3.5714      0.00000
    333       3.5849      0.00000
    334       3.6089      0.00000
    335       3.6415      0.00000
    336       3.6608      0.00000
    337       3.6651      0.00000
    338       3.6901      0.00000
    339       3.7409      0.00000
    340       3.8449      0.00000
    341       3.8546      0.00000
    342       3.8743      0.00000
    343       3.8853      0.00000
    344       3.9021      0.00000
    345       3.9362      0.00000
    346       3.9954      0.00000
    347       4.0135      0.00000
    348       4.0405      0.00000
    349       4.0748      0.00000
    350       4.1085      0.00000
    351       4.1113      0.00000
    352       4.2289      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.660  -0.237  -0.000  -0.002   0.004  -0.000  -0.002   0.003
 -0.237  -1.904  -0.000  -0.003   0.006  -0.000  -0.003   0.006
 -0.000  -0.000 -17.196  -0.000  -0.000 -16.934  -0.000  -0.000
 -0.002  -0.003  -0.000 -17.209  -0.003  -0.000 -16.947  -0.003
  0.004   0.006  -0.000  -0.003 -17.211  -0.000  -0.003 -16.948
 -0.000  -0.000 -16.934  -0.000  -0.000 -16.668  -0.000  -0.000
 -0.002  -0.003  -0.000 -16.947  -0.003  -0.000 -16.681  -0.003
  0.003   0.006  -0.000  -0.003 -16.948  -0.000  -0.003 -16.683
 -0.000  -0.000   0.005   0.000  -0.000   0.005   0.000  -0.000
 -0.000  -0.000  -0.003  -0.000   0.000  -0.003  -0.000   0.000
 -0.003  -0.001   0.000  -0.003  -0.003   0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.005  -0.002
 -0.006  -0.001   0.000   0.000   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.045   0.090   0.000   0.045  -0.092   0.000   0.000   0.002   0.002   0.004
 -0.006   0.214   0.000   0.095  -0.268   0.000  -0.069   0.212   0.000   0.000  -0.010  -0.010  -0.013
  0.000   0.000   3.932   0.000   0.000  -1.831   0.000   0.000  -0.086   0.064   0.000   0.000   0.000
 -0.045   0.095   0.000   2.845  -0.316   0.000  -0.906   0.275   0.000   0.000   0.014  -0.029  -0.046
  0.090  -0.268   0.000  -0.316   2.815   0.000   0.275  -0.889   0.000   0.000   0.039  -0.022  -0.011
  0.000   0.000  -1.831   0.000   0.000   1.745   0.000   0.000   0.069  -0.053   0.000   0.000   0.000
  0.045  -0.069   0.000  -0.906   0.275   0.000   0.975  -0.236   0.000   0.000  -0.007   0.019   0.040
 -0.092   0.212   0.000   0.275  -0.889   0.000  -0.236   0.972   0.000   0.000  -0.030   0.022   0.001
  0.000   0.000  -0.086   0.000   0.000   0.069   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.064   0.000   0.000  -0.053   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.010   0.000   0.014   0.039   0.000  -0.007  -0.030   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.010   0.000  -0.029  -0.022   0.000   0.019   0.022   0.000   0.000  -0.001   0.003   0.002
  0.004  -0.013   0.000  -0.046  -0.011   0.000   0.040   0.001   0.000   0.000   0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196591
  Edisp (eV):   -8.18658

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88940.95320 88102.84583-99562.94890    -0.00000    -0.00000   412.27210
  Hartree 98096.14932 97907.39794-86148.68692    -0.00000    -0.00000   260.41013
  E(xc)   -2501.24858 -2505.12701 -2506.80648    -0.00000    -0.00000     0.81402
  Local  ************************177978.76512    -0.00000     0.00000  -623.72290
  n-local  -660.83705  -679.03953  -683.28262    -0.00000    -0.00000    -3.11030
  augment   150.28743   159.43876   161.10999     0.00000     0.00000    -2.06497
  Kinetic 10090.91123 10291.85138 10291.14768     0.00000     0.00000   -45.41910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.29688    -8.16404    -6.71425     0.00000    -0.00000     0.09838
  -------------------------------------------------------------------------------------
  Total     -12.66327     1.08445    -8.76845     0.00000     0.00000    -0.72264
  in kB      -5.50653     0.47157    -3.81290     0.00000     0.00000    -0.31423
  external pressure =       -2.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.221E+03 -.572E-11 0.788E+03   -.219E+03 0.388E-12 -.788E+03   -.235E+01 0.000E+00 0.109E+01   0.654E+00 -.136E-14 -.104E+01
   -.136E+03 0.566E-11 -.356E+02   0.137E+03 -.305E-11 0.340E+02   -.140E+01 0.000E+00 0.251E+01   0.308E-01 0.292E-13 -.101E+01
   0.867E+01 -.163E+02 0.118E+03   -.940E+01 0.158E+02 -.122E+03   0.673E+00 0.597E+00 0.420E+01   0.505E-01 -.120E+00 -.557E+00
   0.867E+01 0.163E+02 0.118E+03   -.940E+01 -.158E+02 -.122E+03   0.673E+00 -.597E+00 0.420E+01   0.505E-01 0.120E+00 -.557E+00
   -.120E+03 -.150E-11 0.845E+02   0.120E+03 -.557E-12 -.866E+02   0.957E+00 0.000E+00 0.232E+01   -.696E-01 0.179E-11 -.469E+00
   0.143E+03 -.779E-13 0.123E+04   -.139E+03 0.973E-13 -.122E+04   -.335E+01 0.000E+00 -.345E+01   -.241E+00 -.352E-13 -.125E+00
   -.142E+03 -.109E+03 0.978E+03   0.142E+03 0.108E+03 -.978E+03   0.303E+00 0.102E+01 0.641E+00   -.764E+00 0.413E+00 -.688E+00
   -.142E+03 0.109E+03 0.978E+03   0.142E+03 -.108E+03 -.978E+03   0.303E+00 -.102E+01 0.641E+00   -.764E+00 -.413E+00 -.688E+00
   0.143E+02 -.177E+02 0.952E+02   -.144E+02 0.176E+02 -.968E+02   0.529E-01 0.696E-01 0.190E+01   -.759E-02 -.101E+00 -.265E+00
   0.143E+02 0.177E+02 0.952E+02   -.144E+02 -.176E+02 -.968E+02   0.529E-01 -.696E-01 0.190E+01   -.759E-02 0.101E+00 -.265E+00
   0.132E+02 0.164E+02 -.188E+03   -.137E+02 -.157E+02 0.188E+03   0.466E+00 -.754E+00 0.436E-01   -.215E-01 0.930E-01 -.140E+00
   0.132E+02 -.164E+02 -.188E+03   -.137E+02 0.157E+02 0.188E+03   0.466E+00 0.754E+00 0.436E-01   -.215E-01 -.930E-01 -.140E+00
   -.110E+02 -.274E-13 -.226E+03   0.105E+02 -.185E-12 0.226E+03   0.711E+00 0.000E+00 0.381E+00   -.232E-02 0.258E-12 -.631E-01
   0.100E+02 -.745E-12 -.248E+03   -.963E+01 -.191E-11 0.245E+03   -.426E+00 0.000E+00 0.308E+01   0.332E-02 -.396E-12 -.203E+00
   0.179E+02 -.122E+02 -.156E+03   -.174E+02 0.122E+02 0.155E+03   -.572E+00 -.139E+00 0.405E+00   0.844E-02 0.485E-01 -.113E+00
   0.179E+02 0.122E+02 -.156E+03   -.174E+02 -.122E+02 0.155E+03   -.572E+00 0.139E+00 0.405E+00   0.844E-02 -.485E-01 -.113E+00
   -.210E+02 0.496E+02 -.298E+03   0.235E+02 -.477E+02 0.293E+03   -.232E+01 -.203E+01 0.583E+01   0.174E-01 0.755E-01 -.369E+00
   -.210E+02 -.496E+02 -.298E+03   0.235E+02 0.477E+02 0.293E+03   -.232E+01 0.203E+01 0.583E+01   0.174E-01 -.755E-01 -.369E+00
   0.709E+00 0.395E+02 -.377E+03   -.717E+00 -.368E+02 0.377E+03   -.286E-01 -.294E+01 0.539E+00   0.385E-01 0.270E+00 -.621E+00
   0.709E+00 -.395E+02 -.377E+03   -.717E+00 0.368E+02 0.377E+03   -.286E-01 0.294E+01 0.539E+00   0.385E-01 -.270E+00 -.621E+00
   0.482E+02 0.279E+02 0.734E+03   -.486E+02 -.266E+02 -.737E+03   0.560E+00 -.160E+01 0.415E+01   -.852E-01 0.399E+00 -.817E+00
   0.482E+02 -.279E+02 0.734E+03   -.486E+02 0.266E+02 -.737E+03   0.560E+00 0.160E+01 0.415E+01   -.852E-01 -.399E+00 -.817E+00
   -.442E+02 0.591E+02 0.638E+03   0.452E+02 -.588E+02 -.643E+03   -.101E+01 -.589E+00 0.455E+01   -.204E-01 0.245E+00 -.117E+00
   -.442E+02 -.591E+02 0.638E+03   0.452E+02 0.588E+02 -.643E+03   -.101E+01 0.589E+00 0.455E+01   -.204E-01 -.245E+00 -.117E+00
   0.136E+03 0.568E-12 -.572E+02   -.136E+03 -.115E-12 0.574E+02   0.511E+00 0.000E+00 0.635E+00   -.965E-01 -.524E-12 -.862E+00
   0.799E+02 0.499E-11 -.797E+03   -.804E+02 0.745E-13 0.797E+03   0.704E+00 0.000E+00 -.231E+00   -.160E+00 -.299E-11 -.341E+00
   0.603E+02 -.943E+02 -.276E+03   -.607E+02 0.951E+02 0.275E+03   0.393E+00 -.755E+00 0.135E+01   -.191E-01 0.490E-01 -.441E+00
   0.603E+02 0.943E+02 -.276E+03   -.607E+02 -.951E+02 0.275E+03   0.393E+00 0.755E+00 0.135E+01   -.191E-01 -.490E-01 -.441E+00
   0.819E+02 0.625E-12 0.195E+03   -.848E+02 -.121E-12 -.199E+03   0.275E+01 0.000E+00 0.484E+01   0.872E-01 0.137E-11 -.369E+00
   0.700E+02 -.708E-12 0.692E+03   -.708E+02 0.164E-12 -.693E+03   0.811E+00 0.000E+00 0.102E+01   0.703E-02 0.229E-12 -.302E+00
   -.361E+02 -.727E+02 0.275E+03   0.356E+02 0.726E+02 -.276E+03   0.409E+00 0.711E-01 0.741E+00   0.113E+00 0.464E-01 -.641E+00
   -.361E+02 0.727E+02 0.275E+03   0.356E+02 -.726E+02 -.276E+03   0.409E+00 -.711E-01 0.741E+00   0.113E+00 -.464E-01 -.641E+00
   0.155E+02 -.828E+02 -.882E+03   -.162E+02 0.102E+03 0.923E+03   0.589E+00 -.197E+02 -.399E+02   0.709E-01 0.460E+00 -.466E+00
   0.155E+02 0.828E+02 -.882E+03   -.162E+02 -.102E+03 0.923E+03   0.589E+00 0.197E+02 -.399E+02   0.709E-01 -.460E+00 -.466E+00
   -.733E+02 0.306E+03 -.492E+03   0.794E+02 -.341E+03 0.503E+03   -.608E+01 0.348E+02 -.113E+02   -.468E-01 0.155E+00 -.325E+00
   -.733E+02 -.306E+03 -.492E+03   0.794E+02 0.341E+03 0.503E+03   -.608E+01 -.348E+02 -.113E+02   -.468E-01 -.155E+00 -.325E+00
   0.211E+03 0.441E+02 -.171E+03   -.249E+03 -.445E+02 0.155E+03   0.385E+02 0.387E+00 0.164E+02   0.268E-01 -.123E-01 -.397E+00
   0.211E+03 -.441E+02 -.171E+03   -.249E+03 0.445E+02 0.155E+03   0.385E+02 -.387E+00 0.164E+02   0.268E-01 0.123E-01 -.397E+00
   -.646E+02 -.112E+03 -.687E+03   0.719E+02 0.131E+03 0.715E+03   -.739E+01 -.195E+02 -.270E+02   -.302E-02 0.447E-01 -.389E+00
   -.646E+02 0.112E+03 -.687E+03   0.719E+02 -.131E+03 0.715E+03   -.739E+01 0.195E+02 -.270E+02   -.302E-02 -.447E-01 -.389E+00
   -.141E+03 0.226E+03 -.482E+03   0.160E+03 -.260E+03 0.484E+03   -.190E+02 0.337E+02 -.172E+01   0.141E+00 0.248E+00 -.818E+00
   -.141E+03 -.226E+03 -.482E+03   0.160E+03 0.260E+03 0.484E+03   -.190E+02 -.337E+02 -.172E+01   0.141E+00 -.248E+00 -.818E+00
   0.255E+03 0.258E+02 -.163E+03   -.294E+03 -.305E+02 0.138E+03   0.385E+02 0.460E+01 0.260E+02   -.277E-01 0.148E+00 -.659E+00
   0.255E+03 -.258E+02 -.163E+03   -.294E+03 0.305E+02 0.138E+03   0.385E+02 -.460E+01 0.260E+02   -.277E-01 -.148E+00 -.659E+00
   -.181E+03 -.496E+02 0.724E+02   0.211E+03 0.620E+02 -.113E+03   -.299E+02 -.123E+02 0.413E+02   0.109E+00 -.115E+00 -.418E+00
   -.181E+03 0.496E+02 0.724E+02   0.211E+03 -.620E+02 -.113E+03   -.299E+02 0.123E+02 0.413E+02   0.109E+00 0.115E+00 -.418E+00
   -.172E+03 -.446E+02 -.582E+02   0.203E+03 0.602E+02 0.252E+02   -.311E+02 -.157E+02 0.336E+02   0.610E-01 0.133E+00 -.526E+00
   -.172E+03 0.446E+02 -.582E+02   0.203E+03 -.602E+02 0.252E+02   -.311E+02 0.157E+02 0.336E+02   0.610E-01 -.133E+00 -.526E+00
   0.785E+02 -.895E-12 -.540E+03   -.555E+02 -.222E-11 0.550E+03   -.226E+02 0.000E+00 -.899E+01   -.336E+00 -.949E-12 -.921E+00
   0.343E+02 0.423E+02 -.300E+01   -.263E+02 -.418E+01 0.151E+02   -.810E+01 -.380E+02 -.114E+02   0.450E-01 -.526E-01 -.694E+00
   0.343E+02 -.423E+02 -.300E+01   -.263E+02 0.418E+01 0.151E+02   -.810E+01 0.380E+02 -.114E+02   0.450E-01 0.526E-01 -.694E+00
   -.770E+02 -.156E+02 -.743E+03   0.842E+02 -.498E+01 0.772E+03   -.712E+01 0.203E+02 -.284E+02   -.164E-01 0.260E+00 -.224E+00
   -.770E+02 0.156E+02 -.743E+03   0.842E+02 0.498E+01 0.772E+03   -.712E+01 -.203E+02 -.284E+02   -.164E-01 -.260E+00 -.224E+00
   -.301E+02 0.134E+03 -.693E+03   0.140E+02 -.107E+03 0.715E+03   0.160E+02 -.269E+02 -.214E+02   0.361E-01 0.249E+00 -.409E+00
   -.301E+02 -.134E+03 -.693E+03   0.140E+02 0.107E+03 0.715E+03   0.160E+02 0.269E+02 -.214E+02   0.361E-01 -.249E+00 -.409E+00
   -.160E+02 0.210E+02 0.144E+03   0.887E+01 -.141E+02 -.184E+03   0.719E+01 -.696E+01 0.401E+02   -.111E+00 -.655E-01 -.681E+00
   -.160E+02 -.210E+02 0.144E+03   0.887E+01 0.141E+02 -.184E+03   0.719E+01 0.696E+01 0.401E+02   -.111E+00 0.655E-01 -.681E+00
   -.616E+02 0.510E-12 0.472E+03   0.595E+02 -.546E-13 -.516E+03   0.235E+01 0.000E+00 0.442E+02   -.330E+00 -.247E-12 -.569E+00
   -.145E+03 -.189E+03 0.923E+03   0.159E+03 0.225E+03 -.951E+03   -.143E+02 -.367E+02 0.284E+02   0.143E+00 0.445E+00 -.174E+00
   -.145E+03 0.189E+03 0.923E+03   0.159E+03 -.225E+03 -.951E+03   -.143E+02 0.367E+02 0.284E+02   0.143E+00 -.445E+00 -.174E+00
   0.481E+01 0.321E+03 0.726E+03   0.297E+01 -.364E+03 -.729E+03   -.758E+01 0.414E+02 0.311E+01   -.178E+00 0.894E+00 -.361E+00
   0.481E+01 -.321E+03 0.726E+03   0.297E+01 0.364E+03 -.729E+03   -.758E+01 -.414E+02 0.311E+01   -.178E+00 -.894E+00 -.361E+00
   -.185E+03 -.110E+03 0.986E+03   0.219E+03 0.130E+03 -.102E+04   -.333E+02 -.207E+02 0.291E+02   -.654E+00 0.905E-01 0.155E+00
   -.185E+03 0.110E+03 0.986E+03   0.219E+03 -.130E+03 -.102E+04   -.333E+02 0.207E+02 0.291E+02   -.654E+00 -.905E-01 0.155E+00
   0.315E+03 0.724E+01 0.896E+03   -.360E+03 -.173E+01 -.916E+03   0.443E+02 -.570E+01 0.203E+02   0.682E+00 0.224E+00 0.102E+00
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 -----------------------------------------------------------------------------------------------
   -.214E+02 0.765E-11 -.177E+03   -.121E-11 -.387E-13 0.306E-11   0.226E+02 0.000E+00 0.216E+03   -.125E+01 0.135E-10 -.382E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.42055      8.02780      1.41495        -0.079444      0.000000      0.052260
      4.32589      8.02780      5.37380         0.030844      0.000000      0.004464
      5.52072     12.90229      4.26070         0.058082      0.008862      0.103679
      5.52072      3.15331      4.26070         0.058082     -0.008862      0.103679
      1.05330      0.00000      4.76964         0.074614      0.000000     -0.219515
      2.06318      0.00000     -0.38406         0.005896      0.000000      0.095673
      3.02275      5.60486      1.12743         0.038685     -0.034971      0.022672
      3.02275     10.45074      1.12743         0.038685      0.034971      0.022672
      9.52596     11.86598      2.77423        -0.017928     -0.013440      0.064697
      9.52596      4.18962      2.77423        -0.017928      0.013440      0.064697
      1.11983     11.83324      8.47763        -0.065146      0.028811     -0.033539
      1.11983      4.22236      8.47763        -0.065146     -0.028811     -0.033539
      7.62523      0.00000      9.23252         0.196235      0.000000      0.060752
      3.19540      8.02780      8.87409        -0.051486      0.000000      0.032712
      5.25853     12.96147      8.03508         0.084187     -0.011431      0.082541
      5.25853      3.09413      8.03508         0.084187      0.011431      0.082541
      8.37273     13.53092      7.30397         0.189645     -0.027806     -0.033550
      8.37273      2.52468      7.30397         0.189645      0.027806     -0.033550
      3.49924     10.86653      7.57266         0.010731     -0.071153      0.046170
      3.49924      5.18907      7.57266         0.010731      0.071153      0.046170
      9.44096      5.60543      0.50307         0.025247      0.112739      0.229133
      9.44096     10.45017      0.50307         0.025247     -0.112739      0.229133
      4.43980      2.69301      1.26172        -0.056288     -0.038697     -0.117466
      4.43980     13.36259      1.26172        -0.056288      0.038697     -0.117466
      1.10062      8.02780      5.35462         0.011054      0.000000     -0.044604
      8.29546      8.02780      9.87016        -0.001832      0.000000      0.061756
      3.55166     14.36179      7.07152        -0.020294      0.061783      0.031492
      3.55166      1.69381      7.07152        -0.020294     -0.061783      0.031492
      6.64899      0.00000      4.74925        -0.060213      0.000000      0.002308
     -0.21038      0.00000      1.92935         0.042639      0.000000      0.031973
      5.61405      6.12683      3.56022        -0.016276      0.065944     -0.040930
      5.61405      9.92877      3.56022        -0.016276     -0.065944     -0.040930
      3.38714     11.59860      8.88861        -0.012938     -0.035573     -0.076126
      3.38714      4.45700      8.88861        -0.012938      0.035573     -0.076126
      8.82400     12.19324      7.88770        -0.058779      0.061306     -0.108971
      8.82400      3.86236      7.88770        -0.058779     -0.061306     -0.108971
      6.92298     13.44364      6.98700         0.187654     -0.001783      0.007111
      6.92298      2.61196      6.98700         0.187654      0.001783      0.007111
      8.54439     14.52063      8.45627        -0.057143     -0.029979      0.008668
      8.54439      1.53497      8.45627        -0.057143      0.029979      0.008668
      3.96584      9.46276      7.83295        -0.032791      0.046413     -0.059969
      3.96584      6.59284      7.83295        -0.032791     -0.046413     -0.059969
      2.12870     10.87344      6.98578         0.014138      0.021616      0.017697
      2.12870      5.18216      6.98578         0.014138     -0.021616      0.017697
      9.20821     13.92846      6.19300        -0.216438      0.022376      0.101122
      9.20821      2.12714      6.19300        -0.216438     -0.022376      0.101122
      4.51405     11.50641      6.72309        -0.019657     -0.040168      0.004275
      4.51405      4.54919      6.72309        -0.019657      0.040168      0.004275
      1.33017      8.02780      8.29616         0.137661      0.000000      0.100624
      8.38316     10.87802      4.37259        -0.012971      0.013340      0.007463
      8.38316      5.17758      4.37259        -0.012971     -0.013340      0.007463
      1.45272     13.73269      9.08812        -0.004176     -0.000419      0.027358
      1.45272      2.32291      9.08812        -0.004176      0.000419      0.027358
      6.44603     11.37009      8.88716         0.027970     -0.063785      0.074959
      6.44603      4.68551      8.88716         0.027970      0.063785      0.074959
      1.58112     10.98970      3.91056         0.013601     -0.048966      0.042239
      1.58112      5.06590      3.91056         0.013601      0.048966      0.042239
      2.95299      8.02780      2.31058         0.005514      0.000000     -0.001631
      4.78923      3.86391      0.44463        -0.032592     -0.143884      0.038603
      4.78923     12.19169      0.44463        -0.032592      0.143884      0.038603
      0.11542      4.12976      0.74301         0.043947     -0.206487     -0.026437
      0.11542     11.92584      0.74301         0.043947      0.206487     -0.026437
      0.90786      6.19390     -0.30960         0.060498      0.100303     -0.159236
      0.90786      9.86170     -0.30960         0.060498     -0.100303     -0.159236
      8.10144      5.84331     -0.04495        -0.110258     -0.001792     -0.105796
      8.10144     10.21229     -0.04495        -0.110258      0.001792     -0.105796
      3.64918      1.69947      0.51907         0.030403      0.040259      0.095381
      3.64918     14.35613      0.51907         0.030403     -0.040259      0.095381
      5.67137      2.08155      1.85947        -0.045451      0.013092      0.053404
      5.67137     13.97405      1.85947        -0.045451     -0.013092      0.053404
      9.49830      6.15672      1.95669        -0.043577     -0.086977     -0.117927
      9.49830      9.89888      1.95669        -0.043577      0.086977     -0.117927
      3.58332      3.17458      2.46560         0.027642      0.000784      0.032929
      3.58332     12.88102      2.46560         0.027642     -0.000784      0.032929
      4.64643      8.02780     10.33302        -0.085471      0.000000     -0.018891
      6.34974      0.00000     10.71228        -0.107663      0.000000     -0.123497
     -0.40569      0.00000     10.83737         0.005144      0.000000     -0.068935
      1.21659      2.50857      3.07782         0.056254      0.031646     -0.106198
      1.21659     13.54703      3.07782         0.056254     -0.031646     -0.106198
      5.51908     13.71599      9.92163         0.005512      0.042613     -0.042967
      5.51908      2.33961      9.92163         0.005512     -0.042613     -0.042967
      0.59907     10.59943     10.01802         0.058358      0.171987     -0.105716
      0.59907      5.45617     10.01802         0.058358     -0.171987     -0.105716
      7.99625      2.76069      2.79262         0.032281     -0.064944     -0.071163
      7.99625     13.29491      2.79262         0.032281      0.064944     -0.071163
      5.89254      0.00000      8.13501         0.015397      0.000000     -0.073847
      1.20442      8.02780      7.27319        -0.049258      0.000000     -0.121993
      0.43650      8.02780      8.72397        -0.072013      0.000000      0.030983
      7.47737     10.57748      4.05361         0.051808      0.031325      0.012023
      7.47737      5.47812      4.05361         0.051808     -0.031325      0.012023
      8.86944     10.03335      4.44852        -0.026742      0.027596      0.016119
      8.86944      6.02225      4.44852        -0.026742     -0.027596      0.016119
      2.18667     14.08482      8.49081        -0.021241      0.015676      0.050243
      2.18667      1.97078      8.49081        -0.021241     -0.015676      0.050243
      0.63111     14.26034      8.90383        -0.017894     -0.059334     -0.020878
      0.63111      1.79526      8.90383        -0.017894      0.059334     -0.020878
      7.36850     11.46279      8.51873        -0.030827     -0.023095      0.013572
      7.36850      4.59281      8.51873        -0.030827      0.023095      0.013572
      6.16179     10.45470      8.71491         0.011534      0.024602     -0.038673
      6.16179      5.60090      8.71491         0.011534     -0.024602     -0.038673
      1.45765     10.12113      4.35532         0.011683      0.043440     -0.039002
      1.45765      5.93447      4.35532         0.011683     -0.043440     -0.039002
      2.00933     11.57346      4.55956         0.022454     -0.030110     -0.029468
      2.00933      4.48214      4.55956         0.022454      0.030110     -0.029468
      2.17591      8.02780      2.90185         0.039757      0.000000     -0.026887
      3.77020      8.02780      2.84251         0.000105      0.000000     -0.032767
      4.57615      8.02780     11.30507        -0.027635      0.000000      0.099946
      5.61009      8.02780     10.11301         0.121855      0.000000      0.005277
      5.01962      0.00000      8.57238        -0.004188      0.000000     -0.068799
     -0.63840      0.00000     11.78080         0.071894      0.000000     -0.074529
      6.54538      0.00000     11.65632        -0.072528      0.000000      0.168699
      0.56772      0.00000     10.78655        -0.074988      0.000000     -0.031643
      2.19080      2.73749      2.75180        -0.052785     -0.031946      0.019570
      2.19080     13.31811      2.75180        -0.052785      0.031946      0.019570
      0.89886      1.81137      2.45037         0.043126      0.031898      0.126678
      0.89886     14.24423      2.45037         0.043126     -0.031898      0.126678
      6.01515     13.05419     10.43308        -0.048476     -0.047906      0.019725
      6.01515      3.00141     10.43308        -0.048476      0.047906      0.019725
      5.77594     14.63742     10.28030        -0.054000     -0.033759      0.090585
      5.77594      1.41818     10.28030        -0.054000      0.033759      0.090585
     -0.06534      9.85705     10.02954        -0.060280     -0.125844     -0.023086
     -0.06534      6.19855     10.02954        -0.060280      0.125844     -0.023086
      1.21310     10.46256     10.76007        -0.011192     -0.071293      0.069671
      1.21310      5.59304     10.76007        -0.011192      0.071293      0.069671
      8.39011      1.87210      2.60581        -0.064265      0.039541      0.012877
      8.39011     14.18350      2.60581        -0.064265     -0.039541      0.012877
      7.17616      2.72973      2.20038        -0.049898     -0.039761      0.000370
      7.17616     13.32587      2.20038        -0.049898      0.039761      0.000370
      7.46047      0.00000      5.74870         0.046547      0.000000     -0.131089
      5.64395      0.00000      7.18564         0.191291      0.000000     -0.040664
 -----------------------------------------------------------------------------------
    total drift:                                0.000859      0.000000      0.075511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.1494794888 eV

  energy  without entropy=     -671.1104221967  energy(sigma->0) =     -671.12995084
 
 d Force = 0.2544642E-01[ 0.200E-01, 0.308E-01]  d Energy = 0.2642988E-01-0.983E-03
 d Force =-0.2891185E+01[-0.274E+01,-0.304E+01]  d Ewald  =-0.2891200E+01 0.149E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.026430  1 .order   -0.025446   -0.030847   -0.020046
  (g-gl).g = 0.104E+00      g.g   = 0.976E-01  gl.gl    = 0.127E+00
 g(Force)  = 0.976E-01   g(Stress)= 0.000E+00 ortho     = 0.205E-02
 gamma     =   0.82200
 trial     =   0.31080
 opt step  =   0.88758  (harmonic =   0.88758) maximal distance =0.04534717
 next E    =  -671.167096   (d E  =  -0.04405)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5309581E-01  (-0.3260729E+01)
 number of electron     559.9999904 magnetization 
 augmentation part       34.5917638 magnetization 

  free energy =  -0.662909752173E+03  energy without entropy=  -0.662872430074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.1045304E+00  (-0.1703167E+00)
 number of electron     559.9999903 magnetization 
 augmentation part       34.6925656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6655
  0.6655

  free energy =  -0.663014282570E+03  energy without entropy=  -0.662995909282E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2462247E-01  (-0.7392486E-02)
 number of electron     559.9999903 magnetization 
 augmentation part       34.5715442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4294
  0.6052  0.2535

  free energy =  -0.662989660100E+03  energy without entropy=  -0.662947023002E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.7130450E-02  (-0.4125335E-02)
 number of electron     559.9999904 magnetization 
 augmentation part       34.6830104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7129
  0.9998  0.9998  0.1392

  free energy =  -0.662982529650E+03  energy without entropy=  -0.662971483872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1218362E-01  (-0.9370573E-02)
 number of electron     559.9999905 magnetization 
 augmentation part       34.5404591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5474
  1.1224  0.6866  0.1389  0.2416

  free energy =  -0.662994713272E+03  energy without entropy=  -0.662955838332E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2159385E-01  (-0.1645354E-01)
 number of electron     559.9999904 magnetization 
 augmentation part       34.6568838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.0813  0.8473  0.6546  0.2409  0.1288

  free energy =  -0.662973119420E+03  energy without entropy=  -0.662953335269E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1641656E-02  (-0.6925287E-03)
 number of electron     559.9999904 magnetization 
 augmentation part       34.6210573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8767
  2.4390  0.9649  0.7501  0.7501  0.1286  0.2274

  free energy =  -0.662971477764E+03  energy without entropy=  -0.662939816240E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.3601670E-03  (-0.7095126E-04)
 number of electron     559.9999904 magnetization 
 augmentation part       34.6210573 magnetization 

  free energy =  -0.662971837931E+03  energy without entropy=  -0.662937314593E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0731       2 -39.0831       3 -38.1763       4 -38.1763       5 -39.3210
       6 -37.6631       7 -36.8482       8 -36.8482       9 -41.5090      10 -41.5090
      11 -44.7966      12 -44.7966      13 -44.2841      14 -45.0881      15 -44.3749
      16 -44.3749      17 -99.8304      18 -99.8304      19-100.0990      20-100.0990
      21 -95.7515      22 -95.7515      23 -95.8645      24 -95.8645      25 -97.1624
      26 -98.3271      27 -97.9885      28 -97.9885      29 -99.1719      30 -95.9638
      31 -95.8338      32 -95.8338      33 -79.5871      34 -79.5871      35 -79.5862
      36 -79.5862      37 -79.5415      38 -79.5415      39 -79.6288      40 -79.6288
      41 -79.9593      42 -79.9593      43 -79.6991      44 -79.6991      45 -79.0203
      46 -79.0203      47 -79.5765      48 -79.5765      49 -80.0460      50 -77.9307
      51 -77.9307      52 -80.0688      53 -80.0688      54 -80.2067      55 -80.2067
      56 -78.4959      57 -78.4959      58 -77.8298      59 -75.2483      60 -75.2483
      61 -75.5722      62 -75.5722      63 -75.3189      64 -75.3189      65 -75.3116
      66 -75.3116      67 -75.3979      68 -75.3979      69 -75.6343      70 -75.6343
      71 -75.5401      72 -75.5401      73 -75.8261      74 -75.8261      75 -81.7133
      76 -79.1515      77 -81.2063      78 -77.2075      79 -77.2075      80 -80.1855
      81 -80.1855      82 -81.1844      83 -81.1844      84 -77.3401      85 -77.3401
      86 -80.5925      87 -42.5007      88 -43.4207      89 -41.0073      90 -41.0073
      91 -41.8912      92 -41.8912      93 -43.0283      94 -43.0283      95 -43.5011
      96 -43.5011      97 -43.3463      98 -43.3463      99 -44.1249     100 -44.1249
     101 -42.1016     102 -42.1016     103 -42.4031     104 -42.4031     105 -41.7252
     106 -41.8600     107 -45.3978     108 -44.9579     109 -44.3167     110 -45.1478
     111 -43.8952     112 -44.9650     113 -39.4904     114 -39.4904     115 -40.9487
     116 -40.9487     117 -44.2083     118 -44.2083     119 -42.9421     120 -42.9421
     121 -44.1922     122 -44.1922     123 -45.0843     124 -45.0843     125 -40.9499
     126 -40.9499     127 -40.1637     128 -40.1637     129 -42.8565     130 -43.9652
 
 
 
 E-fermi :  -1.6392     XC(G=0):  -4.2051     alpha+bet : -3.1975

 Fermi energy:        -1.6391520237

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0155      2.00000
      2     -31.8224      2.00000
      3     -30.9131      2.00000
      4     -30.9131      2.00000
      5     -30.3834      2.00000
      6     -29.7927      2.00000
      7     -29.5949      2.00000
      8     -29.5931      2.00000
      9     -28.5781      2.00000
     10     -28.5716      2.00000
     11     -28.1333      2.00000
     12     -28.1258      2.00000
     13     -26.2398      2.00000
     14     -25.8387      2.00000
     15     -25.7572      2.00000
     16     -25.7519      2.00000
     17     -25.3322      2.00000
     18     -24.9438      2.00000
     19     -24.9299      2.00000
     20     -24.7622      2.00000
     21     -24.7196      2.00000
     22     -24.6921      2.00000
     23     -24.6856      2.00000
     24     -24.5622      2.00000
     25     -24.5474      2.00000
     26     -24.5149      2.00000
     27     -24.3981      2.00000
     28     -24.3866      2.00000
     29     -24.1603      2.00000
     30     -24.1588      2.00000
     31     -24.1146      2.00000
     32     -24.1143      2.00000
     33     -24.0887      2.00000
     34     -24.0882      2.00000
     35     -24.0531      2.00000
     36     -24.0526      2.00000
     37     -23.9426      2.00000
     38     -23.9312      2.00000
     39     -23.8557      2.00000
     40     -23.8171      2.00000
     41     -23.1905      2.00000
     42     -23.1888      2.00000
     43     -23.1662      2.00000
     44     -22.5669      2.00000
     45     -22.5664      2.00000
     46     -22.5419      2.00000
     47     -21.9690      2.00000
     48     -21.9643      2.00000
     49     -21.6866      2.00000
     50     -21.6845      2.00000
     51     -20.1251      2.00000
     52     -20.1212      2.00000
     53     -20.0900      2.00000
     54     -20.0852      2.00000
     55     -20.0336      2.00000
     56     -20.0331      2.00000
     57     -19.9822      2.00000
     58     -19.9771      2.00000
     59     -19.9326      2.00000
     60     -19.9305      2.00000
     61     -19.5966      2.00000
     62     -19.5885      2.00000
     63     -19.3085      2.00000
     64     -17.8063      2.00000
     65     -17.7288      2.00000
     66     -17.5793      2.00000
     67     -16.7279      2.00000
     68     -15.7482      2.00000
     69     -15.7354      2.00000
     70     -15.6537      2.00000
     71     -15.5573      2.00000
     72     -15.4545      2.00000
     73     -15.3967      2.00000
     74     -15.2927      2.00000
     75     -15.0840      2.00000
     76     -15.0718      2.00000
     77     -14.5374      2.00000
     78     -14.5078      2.00000
     79     -14.4218      2.00000
     80     -14.4138      2.00000
     81     -14.3800      2.00000
     82     -14.3761      2.00000
     83     -14.2682      2.00000
     84     -14.2098      2.00000
     85     -14.1009      2.00000
     86     -14.0388      2.00000
     87     -13.9806      2.00000
     88     -13.9451      2.00000
     89     -13.8909      2.00000
     90     -13.8730      2.00000
     91     -13.7243      2.00000
     92     -13.6609      2.00000
     93     -13.5994      2.00000
     94     -13.3387      2.00000
     95     -13.2982      2.00000
     96     -13.2786      2.00000
     97     -13.2398      2.00000
     98     -13.2014      2.00000
     99     -13.1948      2.00000
    100     -13.1407      2.00000
    101     -13.1110      2.00000
    102     -13.0501      2.00000
    103     -13.0481      2.00000
    104     -12.9800      2.00000
    105     -12.8771      2.00000
    106     -12.8320      2.00000
    107     -12.6333      2.00000
    108     -12.5717      2.00000
    109     -12.4893      2.00000
    110     -12.4669      2.00000
    111     -12.0519      2.00000
    112     -11.9616      2.00000
    113     -11.7704      2.00000
    114     -11.6776      2.00000
    115     -11.6637      2.00000
    116     -11.5995      2.00000
    117     -11.5366      2.00000
    118     -11.5001      2.00000
    119     -11.3264      2.00000
    120     -11.3021      2.00000
    121     -11.2686      2.00000
    122     -11.1756      2.00000
    123     -11.1248      2.00000
    124     -10.9893      2.00000
    125     -10.7925      2.00000
    126     -10.7919      2.00000
    127     -10.6548      2.00000
    128     -10.6043      2.00000
    129     -10.5751      2.00000
    130     -10.5486      2.00000
    131     -10.4950      2.00000
    132     -10.4141      2.00000
    133     -10.2446      2.00000
    134     -10.1966      2.00000
    135     -10.1962      2.00000
    136     -10.1870      2.00000
    137     -10.1013      2.00000
    138      -9.9178      2.00000
    139      -9.8151      2.00000
    140      -9.6774      2.00000
    141      -9.6493      2.00000
    142      -9.6218      2.00000
    143      -9.6117      2.00000
    144      -9.5341      2.00000
    145      -9.4287      2.00000
    146      -9.4130      2.00000
    147      -9.3055      2.00000
    148      -9.2510      2.00000
    149      -9.1335      2.00000
    150      -9.0791      2.00000
    151      -9.0782      2.00000
    152      -8.7985      2.00000
    153      -8.6945      2.00000
    154      -8.6440      2.00000
    155      -8.6060      2.00000
    156      -8.5328      2.00000
    157      -8.4091      2.00000
    158      -8.3857      2.00000
    159      -8.3023      2.00000
    160      -8.2426      2.00000
    161      -8.2164      2.00000
    162      -8.0994      2.00000
    163      -8.0776      2.00000
    164      -8.0201      2.00000
    165      -7.9835      2.00000
    166      -7.9681      2.00000
    167      -7.9317      2.00000
    168      -7.9234      2.00000
    169      -7.9222      2.00000
    170      -7.8860      2.00000
    171      -7.8068      2.00000
    172      -7.8011      2.00000
    173      -7.7508      2.00000
    174      -7.7172      2.00000
    175      -7.6889      2.00000
    176      -7.6438      2.00000
    177      -7.5811      2.00000
    178      -7.5076      2.00000
    179      -7.4988      2.00000
    180      -7.4075      2.00000
    181      -7.3810      2.00000
    182      -7.3597      2.00000
    183      -7.2485      2.00000
    184      -7.2093      2.00000
    185      -7.1932      2.00000
    186      -7.1585      2.00000
    187      -7.1482      2.00000
    188      -7.0729      2.00000
    189      -7.0643      2.00000
    190      -7.0190      2.00000
    191      -7.0052      2.00000
    192      -6.9942      2.00000
    193      -6.9607      2.00000
    194      -6.9415      2.00000
    195      -6.9021      2.00000
    196      -6.8073      2.00000
    197      -6.7876      2.00000
    198      -6.7581      2.00000
    199      -6.6582      2.00000
    200      -6.6420      2.00000
    201      -6.5926      2.00000
    202      -6.5924      2.00000
    203      -6.5390      2.00000
    204      -6.4185      2.00000
    205      -6.3894      2.00000
    206      -6.3442      2.00000
    207      -6.3350      2.00000
    208      -6.3135      2.00000
    209      -6.2515      2.00000
    210      -6.2366      2.00000
    211      -6.2281      2.00000
    212      -6.1979      2.00000
    213      -6.1572      2.00000
    214      -6.1345      2.00000
    215      -6.1030      2.00000
    216      -6.0952      2.00000
    217      -6.0271      2.00000
    218      -5.9447      2.00000
    219      -5.8861      2.00000
    220      -5.8128      2.00000
    221      -5.8053      2.00000
    222      -5.7718      2.00000
    223      -5.7516      2.00000
    224      -5.7197      2.00000
    225      -5.6402      2.00000
    226      -5.6061      2.00000
    227      -5.5150      2.00000
    228      -5.4886      2.00000
    229      -5.1852      2.00000
    230      -5.1527      2.00000
    231      -5.0449      2.00000
    232      -4.9723      2.00000
    233      -4.9314      2.00000
    234      -4.9285      2.00000
    235      -4.8056      2.00000
    236      -4.8000      2.00000
    237      -4.6771      2.00000
    238      -4.5568      2.00000
    239      -4.4991      2.00000
    240      -4.4709      2.00000
    241      -4.4590      2.00000
    242      -4.2064      2.00000
    243      -4.1708      2.00000
    244      -4.1691      2.00000
    245      -4.1285      2.00000
    246      -4.0605      2.00000
    247      -3.9685      2.00000
    248      -3.8950      2.00000
    249      -3.8930      2.00000
    250      -3.8524      2.00000
    251      -3.8444      2.00000
    252      -3.8285      2.00000
    253      -3.7482      2.00000
    254      -3.7448      2.00000
    255      -3.7217      2.00000
    256      -3.6798      2.00000
    257      -3.6714      2.00000
    258      -3.6583      2.00000
    259      -3.6321      2.00000
    260      -3.6232      2.00000
    261      -3.5749      2.00000
    262      -3.5572      2.00000
    263      -3.5412      2.00000
    264      -3.5130      2.00000
    265      -3.5035      2.00000
    266      -3.4658      2.00000
    267      -3.3583      2.00000
    268      -3.2850      2.00000
    269      -2.1812      2.00000
    270      -2.1579      2.00000
    271      -2.1289      2.00000
    272      -2.0881      2.00000
    273      -1.9766      2.00000
    274      -1.9562      2.00000
    275      -1.8265      2.00000
    276      -1.7989      1.99999
    277      -1.7905      1.99998
    278      -1.7258      1.98577
    279      -1.7121      1.96089
    280      -1.6736      1.66993
    281      -1.6263      0.71712
    282      -0.9053      0.00000
    283      -0.2320      0.00000
    284       0.1693      0.00000
    285       0.2251      0.00000
    286       0.5620      0.00000
    287       0.6549      0.00000
    288       0.6957      0.00000
    289       0.7942      0.00000
    290       1.0988      0.00000
    291       1.1701      0.00000
    292       1.4281      0.00000
    293       1.5810      0.00000
    294       1.5953      0.00000
    295       1.6941      0.00000
    296       1.8452      0.00000
    297       1.9557      0.00000
    298       2.0404      0.00000
    299       2.0607      0.00000
    300       2.1622      0.00000
    301       2.2567      0.00000
    302       2.2747      0.00000
    303       2.3096      0.00000
    304       2.3543      0.00000
    305       2.4871      0.00000
    306       2.4900      0.00000
    307       2.5892      0.00000
    308       2.6098      0.00000
    309       2.6403      0.00000
    310       2.6966      0.00000
    311       2.7416      0.00000
    312       2.7593      0.00000
    313       2.8589      0.00000
    314       2.8823      0.00000
    315       2.9420      0.00000
    316       3.0198      0.00000
    317       3.0244      0.00000
    318       3.0613      0.00000
    319       3.0722      0.00000
    320       3.1073      0.00000
    321       3.1503      0.00000
    322       3.1614      0.00000
    323       3.2154      0.00000
    324       3.2534      0.00000
    325       3.2843      0.00000
    326       3.3220      0.00000
    327       3.3994      0.00000
    328       3.4289      0.00000
    329       3.4292      0.00000
    330       3.5324      0.00000
    331       3.5578      0.00000
    332       3.5877      0.00000
    333       3.6011      0.00000
    334       3.6080      0.00000
    335       3.6807      0.00000
    336       3.6829      0.00000
    337       3.7476      0.00000
    338       3.7637      0.00000
    339       3.8119      0.00000
    340       3.8517      0.00000
    341       3.8716      0.00000
    342       3.9100      0.00000
    343       3.9249      0.00000
    344       3.9469      0.00000
    345       4.0240      0.00000
    346       4.0250      0.00000
    347       4.0788      0.00000
    348       4.1244      0.00000
    349       4.1623      0.00000
    350       4.1697      0.00000
    351       4.2091      0.00000
    352       4.2855      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0155      2.00000
      2     -31.8224      2.00000
      3     -30.9131      2.00000
      4     -30.9131      2.00000
      5     -30.3834      2.00000
      6     -29.7927      2.00000
      7     -29.5949      2.00000
      8     -29.5931      2.00000
      9     -28.5780      2.00000
     10     -28.5715      2.00000
     11     -28.1334      2.00000
     12     -28.1259      2.00000
     13     -26.2398      2.00000
     14     -25.8386      2.00000
     15     -25.7572      2.00000
     16     -25.7519      2.00000
     17     -25.3322      2.00000
     18     -24.9441      2.00000
     19     -24.9303      2.00000
     20     -24.7606      2.00000
     21     -24.7161      2.00000
     22     -24.6954      2.00000
     23     -24.6904      2.00000
     24     -24.5598      2.00000
     25     -24.5454      2.00000
     26     -24.5146      2.00000
     27     -24.3977      2.00000
     28     -24.3860      2.00000
     29     -24.1601      2.00000
     30     -24.1585      2.00000
     31     -24.1165      2.00000
     32     -24.1162      2.00000
     33     -24.0886      2.00000
     34     -24.0881      2.00000
     35     -24.0508      2.00000
     36     -24.0503      2.00000
     37     -23.9435      2.00000
     38     -23.9324      2.00000
     39     -23.8561      2.00000
     40     -23.8172      2.00000
     41     -23.1906      2.00000
     42     -23.1888      2.00000
     43     -23.1662      2.00000
     44     -22.5671      2.00000
     45     -22.5664      2.00000
     46     -22.5417      2.00000
     47     -21.9842      2.00000
     48     -21.9793      2.00000
     49     -21.6677      2.00000
     50     -21.6660      2.00000
     51     -20.1249      2.00000
     52     -20.1210      2.00000
     53     -20.0911      2.00000
     54     -20.0863      2.00000
     55     -20.0332      2.00000
     56     -20.0326      2.00000
     57     -19.9824      2.00000
     58     -19.9771      2.00000
     59     -19.9369      2.00000
     60     -19.9347      2.00000
     61     -19.5967      2.00000
     62     -19.5885      2.00000
     63     -19.3085      2.00000
     64     -17.8062      2.00000
     65     -17.7296      2.00000
     66     -17.5800      2.00000
     67     -16.7277      2.00000
     68     -15.7489      2.00000
     69     -15.7352      2.00000
     70     -15.6535      2.00000
     71     -15.5571      2.00000
     72     -15.4548      2.00000
     73     -15.3972      2.00000
     74     -15.2927      2.00000
     75     -15.0839      2.00000
     76     -15.0704      2.00000
     77     -14.5299      2.00000
     78     -14.5042      2.00000
     79     -14.4200      2.00000
     80     -14.4121      2.00000
     81     -14.3806      2.00000
     82     -14.3777      2.00000
     83     -14.2699      2.00000
     84     -14.2069      2.00000
     85     -14.0866      2.00000
     86     -14.0464      2.00000
     87     -13.9940      2.00000
     88     -13.9449      2.00000
     89     -13.8909      2.00000
     90     -13.8733      2.00000
     91     -13.7255      2.00000
     92     -13.6635      2.00000
     93     -13.5990      2.00000
     94     -13.3394      2.00000
     95     -13.2986      2.00000
     96     -13.2786      2.00000
     97     -13.2390      2.00000
     98     -13.2008      2.00000
     99     -13.1947      2.00000
    100     -13.1414      2.00000
    101     -13.1109      2.00000
    102     -13.0499      2.00000
    103     -13.0483      2.00000
    104     -12.9768      2.00000
    105     -12.8533      2.00000
    106     -12.8077      2.00000
    107     -12.6481      2.00000
    108     -12.6036      2.00000
    109     -12.4811      2.00000
    110     -12.4720      2.00000
    111     -12.0250      2.00000
    112     -12.0073      2.00000
    113     -11.7700      2.00000
    114     -11.7146      2.00000
    115     -11.7075      2.00000
    116     -11.6000      2.00000
    117     -11.5079      2.00000
    118     -11.4777      2.00000
    119     -11.3165      2.00000
    120     -11.2855      2.00000
    121     -11.2685      2.00000
    122     -11.1681      2.00000
    123     -11.1220      2.00000
    124     -10.9960      2.00000
    125     -10.8099      2.00000
    126     -10.8095      2.00000
    127     -10.6468      2.00000
    128     -10.5940      2.00000
    129     -10.5647      2.00000
    130     -10.4145      2.00000
    131     -10.3679      2.00000
    132     -10.3567      2.00000
    133     -10.2577      2.00000
    134     -10.1906      2.00000
    135     -10.1902      2.00000
    136     -10.1815      2.00000
    137     -10.0951      2.00000
    138      -9.9694      2.00000
    139      -9.9192      2.00000
    140      -9.8443      2.00000
    141      -9.8071      2.00000
    142      -9.6756      2.00000
    143      -9.6545      2.00000
    144      -9.6464      2.00000
    145      -9.6032      2.00000
    146      -9.4682      2.00000
    147      -9.2993      2.00000
    148      -9.0077      2.00000
    149      -8.9933      2.00000
    150      -8.8760      2.00000
    151      -8.8449      2.00000
    152      -8.8282      2.00000
    153      -8.7778      2.00000
    154      -8.6081      2.00000
    155      -8.5349      2.00000
    156      -8.4790      2.00000
    157      -8.3985      2.00000
    158      -8.3955      2.00000
    159      -8.3525      2.00000
    160      -8.2423      2.00000
    161      -8.2037      2.00000
    162      -8.1678      2.00000
    163      -8.1268      2.00000
    164      -8.0834      2.00000
    165      -8.0618      2.00000
    166      -8.0425      2.00000
    167      -7.9584      2.00000
    168      -7.9348      2.00000
    169      -7.8862      2.00000
    170      -7.8766      2.00000
    171      -7.8476      2.00000
    172      -7.7398      2.00000
    173      -7.7377      2.00000
    174      -7.6594      2.00000
    175      -7.6580      2.00000
    176      -7.6437      2.00000
    177      -7.6147      2.00000
    178      -7.4671      2.00000
    179      -7.4434      2.00000
    180      -7.4103      2.00000
    181      -7.3982      2.00000
    182      -7.3682      2.00000
    183      -7.2385      2.00000
    184      -7.2120      2.00000
    185      -7.1836      2.00000
    186      -7.1749      2.00000
    187      -7.1569      2.00000
    188      -7.0785      2.00000
    189      -7.0674      2.00000
    190      -7.0253      2.00000
    191      -7.0183      2.00000
    192      -6.9937      2.00000
    193      -6.9812      2.00000
    194      -6.9770      2.00000
    195      -6.8999      2.00000
    196      -6.8015      2.00000
    197      -6.7842      2.00000
    198      -6.7571      2.00000
    199      -6.6762      2.00000
    200      -6.6673      2.00000
    201      -6.5930      2.00000
    202      -6.5787      2.00000
    203      -6.5391      2.00000
    204      -6.3851      2.00000
    205      -6.3717      2.00000
    206      -6.3586      2.00000
    207      -6.3298      2.00000
    208      -6.3170      2.00000
    209      -6.2651      2.00000
    210      -6.2570      2.00000
    211      -6.2147      2.00000
    212      -6.1631      2.00000
    213      -6.1331      2.00000
    214      -6.1237      2.00000
    215      -6.1097      2.00000
    216      -6.1054      2.00000
    217      -6.0247      2.00000
    218      -5.9028      2.00000
    219      -5.8684      2.00000
    220      -5.8669      2.00000
    221      -5.8019      2.00000
    222      -5.7941      2.00000
    223      -5.7524      2.00000
    224      -5.7207      2.00000
    225      -5.6411      2.00000
    226      -5.6106      2.00000
    227      -5.4787      2.00000
    228      -5.4621      2.00000
    229      -5.1917      2.00000
    230      -5.1537      2.00000
    231      -5.0426      2.00000
    232      -4.9735      2.00000
    233      -4.9276      2.00000
    234      -4.9191      2.00000
    235      -4.8131      2.00000
    236      -4.7976      2.00000
    237      -4.6826      2.00000
    238      -4.6027      2.00000
    239      -4.5768      2.00000
    240      -4.4863      2.00000
    241      -4.4358      2.00000
    242      -4.2057      2.00000
    243      -4.1890      2.00000
    244      -4.1242      2.00000
    245      -4.0765      2.00000
    246      -4.0500      2.00000
    247      -3.9765      2.00000
    248      -3.9266      2.00000
    249      -3.9250      2.00000
    250      -3.8427      2.00000
    251      -3.8350      2.00000
    252      -3.8169      2.00000
    253      -3.7876      2.00000
    254      -3.7402      2.00000
    255      -3.7307      2.00000
    256      -3.7101      2.00000
    257      -3.6787      2.00000
    258      -3.6433      2.00000
    259      -3.6315      2.00000
    260      -3.6175      2.00000
    261      -3.5920      2.00000
    262      -3.5569      2.00000
    263      -3.5338      2.00000
    264      -3.5227      2.00000
    265      -3.5072      2.00000
    266      -3.4649      2.00000
    267      -3.3630      2.00000
    268      -3.2863      2.00000
    269      -2.1734      2.00000
    270      -2.1566      2.00000
    271      -2.1195      2.00000
    272      -2.0923      2.00000
    273      -1.9620      2.00000
    274      -1.9411      2.00000
    275      -1.8268      2.00000
    276      -1.8017      2.00000
    277      -1.7993      1.99999
    278      -1.7251      1.98490
    279      -1.7147      1.96747
    280      -1.6769      1.71396
    281      -1.4008      0.00000
    282      -0.7963      0.00000
    283      -0.3698      0.00000
    284      -0.0896      0.00000
    285       0.0082      0.00000
    286       0.4294      0.00000
    287       0.6765      0.00000
    288       0.7817      0.00000
    289       1.0485      0.00000
    290       1.1868      0.00000
    291       1.3052      0.00000
    292       1.5036      0.00000
    293       1.5300      0.00000
    294       1.6123      0.00000
    295       1.7412      0.00000
    296       1.7455      0.00000
    297       1.9186      0.00000
    298       1.9878      0.00000
    299       2.1680      0.00000
    300       2.1846      0.00000
    301       2.2759      0.00000
    302       2.3147      0.00000
    303       2.3818      0.00000
    304       2.4748      0.00000
    305       2.4906      0.00000
    306       2.5122      0.00000
    307       2.6197      0.00000
    308       2.6420      0.00000
    309       2.7015      0.00000
    310       2.7460      0.00000
    311       2.8050      0.00000
    312       2.8080      0.00000
    313       2.8736      0.00000
    314       2.9152      0.00000
    315       2.9439      0.00000
    316       2.9961      0.00000
    317       3.0253      0.00000
    318       3.0345      0.00000
    319       3.0645      0.00000
    320       3.0867      0.00000
    321       3.1480      0.00000
    322       3.1912      0.00000
    323       3.2152      0.00000
    324       3.2821      0.00000
    325       3.2942      0.00000
    326       3.3492      0.00000
    327       3.3790      0.00000
    328       3.3922      0.00000
    329       3.4155      0.00000
    330       3.5049      0.00000
    331       3.5221      0.00000
    332       3.5621      0.00000
    333       3.5762      0.00000
    334       3.5961      0.00000
    335       3.6201      0.00000
    336       3.6564      0.00000
    337       3.6572      0.00000
    338       3.6790      0.00000
    339       3.7388      0.00000
    340       3.8389      0.00000
    341       3.8583      0.00000
    342       3.8691      0.00000
    343       3.8794      0.00000
    344       3.9013      0.00000
    345       3.9326      0.00000
    346       3.9946      0.00000
    347       4.0237      0.00000
    348       4.0385      0.00000
    349       4.0681      0.00000
    350       4.1132      0.00000
    351       4.1176      0.00000
    352       4.2297      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.660  -0.235  -0.000  -0.002   0.004  -0.000  -0.002   0.003
 -0.235  -1.904  -0.000  -0.003   0.006  -0.000  -0.003   0.006
 -0.000  -0.000 -17.194  -0.000  -0.000 -16.932  -0.000  -0.000
 -0.002  -0.003  -0.000 -17.207  -0.003  -0.000 -16.945  -0.003
  0.004   0.006  -0.000  -0.003 -17.209  -0.000  -0.003 -16.947
 -0.000  -0.000 -16.932  -0.000  -0.000 -16.666  -0.000  -0.000
 -0.002  -0.003  -0.000 -16.945  -0.003  -0.000 -16.679  -0.003
  0.003   0.006  -0.000  -0.003 -16.947  -0.000  -0.003 -16.681
 -0.000  -0.000   0.005   0.000  -0.000   0.005   0.000  -0.000
 -0.000  -0.000  -0.003  -0.000   0.000  -0.003  -0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.005  -0.002
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.043   0.090   0.000   0.044  -0.091   0.000   0.000   0.002   0.002   0.004
 -0.006   0.214   0.000   0.092  -0.266   0.000  -0.067   0.211   0.000   0.000  -0.009  -0.010  -0.013
  0.000   0.000   3.928   0.000   0.000  -1.827   0.000   0.000  -0.085   0.064   0.000   0.000   0.000
 -0.043   0.092   0.000   2.842  -0.315   0.000  -0.902   0.275   0.000   0.000   0.014  -0.029  -0.045
  0.090  -0.266   0.000  -0.315   2.811   0.000   0.275  -0.885   0.000   0.000   0.038  -0.022  -0.011
  0.000   0.000  -1.827   0.000   0.000   1.741   0.000   0.000   0.069  -0.052   0.000   0.000   0.000
  0.044  -0.067   0.000  -0.902   0.275   0.000   0.971  -0.236   0.000   0.000  -0.006   0.019   0.039
 -0.091   0.211   0.000   0.275  -0.885   0.000  -0.236   0.969   0.000   0.000  -0.029   0.022   0.001
  0.000   0.000  -0.085   0.000   0.000   0.069   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.064   0.000   0.000  -0.052   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.014   0.038   0.000  -0.006  -0.029   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.010   0.000  -0.029  -0.022   0.000   0.019   0.022   0.000   0.000  -0.001   0.003   0.002
  0.004  -0.013   0.000  -0.045  -0.011   0.000   0.039   0.001   0.000   0.000   0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196591
  Edisp (eV):   -8.18988

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88939.22308 88124.00723-99577.80580     0.00000     0.00000   408.59911
  Hartree 98100.09865 97926.67769-86159.61614     0.00000    -0.00000   260.50593
  E(xc)   -2500.98794 -2504.86170 -2506.52617     0.00000    -0.00000     0.80301
  Local  ************************178006.32998     0.00000    -0.00000  -619.76608
  n-local  -660.92490  -679.51455  -682.90528    -0.00000    -0.00000    -3.23221
  augment   150.60313   159.41594   161.03405    -0.00000    -0.00000    -2.16657
  Kinetic 10092.31675 10291.90965 10289.85473    -0.00000     0.00000   -45.88198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.29446    -8.14135    -6.68629     0.00000    -0.00000     0.11204
  -------------------------------------------------------------------------------------
  Total     -12.79497     3.32299    -7.67301     0.00000     0.00000    -1.02675
  in kB      -5.56380     1.44498    -3.33655     0.00000     0.00000    -0.44648
  external pressure =       -2.49 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.221E+03 0.793E-12 0.789E+03   -.218E+03 0.210E-12 -.790E+03   -.233E+01 0.000E+00 0.107E+01   -.148E+00 0.611E-12 -.228E-01
   -.136E+03 0.425E-12 -.369E+02   0.137E+03 0.612E-12 0.347E+02   -.140E+01 0.000E+00 0.253E+01   0.321E-01 0.865E-12 -.361E+00
   0.804E+01 -.143E+02 0.118E+03   -.865E+01 0.135E+02 -.122E+03   0.646E+00 0.595E+00 0.416E+01   -.362E-01 0.185E+00 -.489E+00
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   0.207E+02 -.602E+02 0.120E+03   -.232E+02 0.657E+02 -.125E+03   0.247E+01 -.547E+01 0.491E+01   0.179E-01 0.116E-01 -.247E-01
   -.346E+02 0.651E+02 -.191E+03   0.385E+02 -.710E+02 0.195E+03   -.406E+01 0.584E+01 -.438E+01   0.253E-02 0.156E-01 -.849E-02
   -.346E+02 -.651E+02 -.191E+03   0.385E+02 0.710E+02 0.195E+03   -.406E+01 -.584E+01 -.438E+01   0.253E-02 -.156E-01 -.849E-02
   0.739E+01 -.329E+02 -.158E+03   -.600E+01 0.388E+02 0.161E+03   -.143E+01 -.593E+01 -.227E+01   -.838E-03 0.639E-02 -.116E-01
   0.739E+01 0.329E+02 -.158E+03   -.600E+01 -.388E+02 0.161E+03   -.143E+01 0.593E+01 -.227E+01   -.838E-03 -.639E-02 -.116E-01
   0.555E+02 0.546E+02 -.127E+03   -.610E+02 -.607E+02 0.127E+03   0.523E+01 0.573E+01 0.276E-01   -.277E-01 0.206E-01 -.184E-01
   0.555E+02 -.546E+02 -.127E+03   -.610E+02 0.607E+02 0.127E+03   0.523E+01 -.573E+01 0.276E-01   -.277E-01 -.206E-01 -.184E-01
   -.492E+02 0.137E+02 -.202E+03   0.545E+02 -.148E+02 0.209E+03   -.534E+01 0.988E+00 -.639E+01   -.108E-01 0.366E-01 0.875E-02
   -.492E+02 -.137E+02 -.202E+03   0.545E+02 0.148E+02 0.209E+03   -.534E+01 -.988E+00 -.639E+01   -.108E-01 -.366E-01 0.875E-02
   -.215E+02 0.751E+02 0.875E+02   0.246E+02 -.822E+02 -.890E+02   -.309E+01 0.702E+01 0.149E+01   -.196E-01 -.929E-02 -.235E-01
   -.215E+02 -.751E+02 0.875E+02   0.246E+02 0.822E+02 -.890E+02   -.309E+01 -.702E+01 0.149E+01   -.196E-01 0.929E-02 -.235E-01
   0.322E+02 0.289E+01 0.126E+03   -.377E+02 -.310E+01 -.130E+03   0.561E+01 0.180E+00 0.403E+01   -.574E-01 -.252E-01 -.328E-01
   0.322E+02 -.289E+01 0.126E+03   -.377E+02 0.310E+01 -.130E+03   0.561E+01 -.180E+00 0.403E+01   -.574E-01 0.252E-01 -.328E-01
   -.237E+02 -.556E-12 -.274E+02   0.274E+02 -.639E-13 0.313E+02   -.348E+01 0.000E+00 -.391E+01   -.603E-02 -.781E-13 -.362E-01
   0.308E+02 -.566E-13 0.316E+02   -.324E+02 0.108E-12 -.396E+02   0.181E+01 0.000E+00 0.798E+01   -.188E-02 -.647E-13 -.339E-01
 -----------------------------------------------------------------------------------------------
   -.238E+02 0.283E-10 -.201E+03   0.369E-12 -.459E-12 0.146E-11   0.230E+02 0.000E+00 0.215E+03   0.772E+00 -.189E-11 -.139E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.41629      8.02780      1.40641        -0.048011      0.000000      0.022226
      4.33082      8.02780      5.36957         0.022501      0.000000      0.020120
      5.52762     12.89779      4.26681         0.070273     -0.005220      0.124775
      5.52762      3.15781      4.26681         0.070273      0.005220      0.124775
      1.06426      0.00000      4.76383         0.075992      0.000000     -0.224150
      2.06177      0.00000     -0.38543        -0.046343      0.000000      0.067878
      3.02130      5.60034      1.13331        -0.018493     -0.003610      0.000916
      3.02130     10.45526      1.13331        -0.018493      0.003610      0.000916
      9.52511     11.86601      2.77054        -0.022456     -0.023508      0.027238
      9.52511      4.18959      2.77054        -0.022456      0.023508      0.027238
      1.11315     11.83091      8.47735        -0.054859      0.023513     -0.033742
      1.11315      4.22469      8.47735        -0.054859     -0.023513     -0.033742
      7.62085      0.00000      9.22913         0.174920      0.000000      0.159708
      3.19713      8.02780      8.86628        -0.039537      0.000000     -0.043244
      5.25715     12.96528      8.04460         0.109005     -0.033621      0.041635
      5.25715      3.09032      8.04460         0.109005      0.033621      0.041635
      8.37330     13.54180      7.30236        -0.064594     -0.199186      0.302299
      8.37330      2.51380      7.30236        -0.064594      0.199186      0.302299
      3.49778     10.86984      7.57155         0.037285     -0.202581      0.203835
      3.49778      5.18576      7.57155         0.037285      0.202581      0.203835
      9.44241      5.60658      0.49871        -0.095651      0.109886      0.068267
      9.44241     10.44902      0.49871        -0.095651     -0.109886      0.068267
      4.43472      2.69080      1.27471        -0.168117     -0.234584     -0.377686
      4.43472     13.36480      1.27471        -0.168117      0.234584     -0.377686
      1.10406      8.02780      5.35044         0.009800      0.000000     -0.054815
      8.30665      8.02780      9.87676        -0.012864      0.000000      0.054253
      3.55397     14.36611      7.08119        -0.033131      0.052718      0.020133
      3.55397      1.68949      7.08119        -0.033131     -0.052718      0.020133
      6.63521      0.00000      4.75558        -0.194043      0.000000     -0.150955
     -0.21491      0.00000      1.93240         0.051488      0.000000      0.019676
      5.61479      6.13120      3.55329        -0.011171      0.048928     -0.034940
      5.61479      9.92440      3.55329        -0.011171     -0.048928     -0.034940
      3.38709     11.59443      8.89281         0.003936     -0.020945     -0.137705
      3.38709      4.46117      8.89281         0.003936      0.020945     -0.137705
      8.82520     12.19561      7.87607        -0.080877      0.187011     -0.143005
      8.82520      3.85999      7.87607        -0.080877     -0.187011     -0.143005
      6.92148     13.45285      6.98966         0.210168      0.000992      0.029500
      6.92148      2.60275      6.98966         0.210168     -0.000992      0.029500
      8.54499     14.52194      8.46775        -0.027972     -0.157835     -0.155171
      8.54499      1.53366      8.46775        -0.027972      0.157835     -0.155171
      3.96546      9.46338      7.83043        -0.058835      0.133355     -0.104387
      3.96546      6.59222      7.83043        -0.058835     -0.133355     -0.104387
      2.12687     10.87852      6.98787        -0.003072      0.010021     -0.023145
      2.12687      5.17708      6.98787        -0.003072     -0.010021     -0.023145
      9.19761     13.94723      6.19289        -0.020339      0.101858     -0.083716
      9.19761      2.10837      6.19289        -0.020339     -0.101858     -0.083716
      4.51239     11.50834      6.72281         0.017692      0.015382     -0.003076
      4.51239      4.54726      6.72281         0.017692     -0.015382     -0.003076
      1.33011      8.02780      8.28964         0.124774      0.000000      0.357147
      8.38389     10.87811      4.37469         0.009449      0.031017      0.024633
      8.38389      5.17749      4.37469         0.009449     -0.031017      0.024633
      1.45311     13.72524      9.08653         0.004462      0.054149      0.007755
      1.45311      2.33036      9.08653         0.004462     -0.054149      0.007755
      6.44923     11.37321      8.89267         0.085460     -0.089381      0.013019
      6.44923      4.68239      8.89267         0.085460      0.089381      0.013019
      1.58073     10.98870      3.91088         0.072707      0.111882      0.040910
      1.58073      5.06690      3.91088         0.072707     -0.111882      0.040910
      2.95941      8.02780      2.30398        -0.029326      0.000000     -0.011092
      4.78232      3.85589      0.44398        -0.022663     -0.154927      0.039539
      4.78232     12.19971      0.44398        -0.022663      0.154927      0.039539
      0.12017      4.12701      0.73980         0.010476      0.032212     -0.019123
      0.12017     11.92859      0.73980         0.010476     -0.032212     -0.019123
      0.91231      6.19943     -0.30934        -0.136379     -0.025301      0.043535
      0.91231      9.85617     -0.30934        -0.136379      0.025301      0.043535
      8.09941      5.84141     -0.05215         0.260113     -0.056677      0.089696
      8.09941     10.21419     -0.05215         0.260113      0.056677      0.089696
      3.63776      1.68801      0.53541         0.182901      0.242610      0.234028
      3.63776     14.36759      0.53541         0.182901     -0.242610      0.234028
      5.66817      2.07977      1.86850        -0.013937      0.009455      0.073303
      5.66817     13.97583      1.86850        -0.013937     -0.009455      0.073303
      9.49327      6.15472      1.95821        -0.034440     -0.128638     -0.266447
      9.49327      9.90088      1.95821        -0.034440      0.128638     -0.266447
      3.58319      3.17891      2.47548        -0.023861      0.007064      0.091145
      3.58319     12.87669      2.47548        -0.023861     -0.007064      0.091145
      4.64289      8.02780     10.32689        -0.119807      0.000000      0.066132
      6.35393      0.00000     10.71743        -0.111332      0.000000     -0.043099
     -0.40142      0.00000     10.83727         0.149397      0.000000      0.050850
      1.20969      2.51000      3.07689         0.259626      0.078123     -0.146216
      1.20969     13.54560      3.07689         0.259626     -0.078123     -0.146216
      5.52242     13.71965      9.92179         0.024044     -0.044074      0.023446
      5.52242      2.33595      9.92179         0.024044      0.044074      0.023446
      0.58808     10.59896     10.01727         0.244539      0.335366     -0.095944
      0.58808      5.45664     10.01727         0.244539     -0.335366     -0.095944
      8.00237      2.75813      2.78942        -0.217048     -0.011784     -0.176239
      8.00237     13.29747      2.78942        -0.217048      0.011784     -0.176239
      5.89331      0.00000      8.13606         0.133594      0.000000     -0.259507
      1.20278      8.02780      7.27339        -0.074341      0.000000     -0.283983
      0.43846      8.02780      8.72578        -0.032218      0.000000     -0.017408
      7.48358     10.57060      4.05201         0.004857      0.026377     -0.003657
      7.48358      5.48500      4.05201         0.004857     -0.026377     -0.003657
      8.87422     10.03697      4.45960        -0.013136      0.020790      0.016052
      8.87422      6.01863      4.45960        -0.013136     -0.020790      0.016052
      2.18684     14.08308      8.48916        -0.064315     -0.014595      0.085223
      2.18684      1.97252      8.48916        -0.064315      0.014595      0.085223
      0.62950     14.25358      8.90951         0.003542     -0.058216     -0.012740
      0.62950      1.80202      8.90951         0.003542      0.058216     -0.012740
      7.37176     11.47333      8.52097        -0.085336     -0.016055      0.037088
      7.37176      4.58227      8.52097        -0.085336      0.016055      0.037088
      6.16943     10.45963      8.70169         0.003723      0.046987     -0.026450
      6.16943      5.59597      8.70169         0.003723     -0.046987     -0.026450
      1.46078     10.11937      4.34941        -0.002268     -0.056392      0.017980
      1.46078      5.93623      4.34941        -0.002268      0.056392      0.017980
      2.01523     11.57022      4.56035        -0.021547     -0.089564     -0.089517
      2.01523      4.48538      4.56035        -0.021547      0.089564     -0.089517
      2.17842      8.02780      2.89010         0.045879      0.000000     -0.019514
      3.77374      8.02780      2.83972         0.011143      0.000000     -0.024055
      4.56798      8.02780     11.29894         0.005845      0.000000      0.038466
      5.60634      8.02780     10.11147         0.111887      0.000000      0.005192
      5.00997      0.00000      8.54541        -0.130976      0.000000      0.004947
     -0.62575      0.00000     11.78495         0.075465      0.000000     -0.176071
      6.55064      0.00000     11.66325        -0.085159      0.000000      0.062376
      0.57506      0.00000     10.78373        -0.223053      0.000000     -0.038384
      2.18845      2.74335      2.75032        -0.166161     -0.060529      0.087807
      2.18845     13.31225      2.75032        -0.166161      0.060529      0.087807
      0.90060      1.81244      2.44683         0.010522      0.013433      0.111443
      0.90060     14.24316      2.44683         0.010522     -0.013433      0.111443
      6.00772     13.05616     10.44427        -0.086056      0.016427     -0.027314
      6.00772      2.99944     10.44427        -0.086056     -0.016427     -0.027314
      5.77540     14.64079     10.28181        -0.033854      0.002375      0.112070
      5.77540      1.41481     10.28181        -0.033854     -0.002375      0.112070
     -0.06636      9.85486     10.02653        -0.221855     -0.287110     -0.022410
     -0.06636      6.20074     10.02653        -0.221855      0.287110     -0.022410
      1.20223     10.46533     10.75942        -0.031343     -0.046498      0.058983
      1.20223      5.59027     10.75942        -0.031343      0.046498      0.058983
      8.39353      1.87097      2.59701        -0.028369     -0.014982      0.008819
      8.39353     14.18463      2.59701        -0.028369      0.014982      0.008819
      7.17288      2.72625      2.20015         0.118777     -0.029932      0.120267
      7.17288     13.32935      2.20015         0.118777      0.029932      0.120267
      7.47297      0.00000      5.72411         0.184774      0.000000      0.022166
      5.67341      0.00000      7.17750         0.206706      0.000000      0.049722
 -----------------------------------------------------------------------------------
    total drift:                                0.000004      0.000000      0.026468


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.1617184665 eV

  energy  without entropy=     -671.1271951286  energy(sigma->0) =     -671.14445680
 
 d Force = 0.1504556E-01[-0.711E-02, 0.372E-01]  d Energy = 0.1223898E-01 0.281E-02
 d Force =-0.4574721E+01[-0.406E+01,-0.509E+01]  d Ewald  =-0.4574640E+01-0.813E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.7273043E-02  (-0.3552856E+00)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6239686 magnetization 

  free energy =  -0.662978750807E+03  energy without entropy=  -0.662947149744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8242640E-02  (-0.9328667E-02)
 number of electron     559.9999908 magnetization 
 augmentation part       34.6250148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6865
  0.6865

  free energy =  -0.662986993448E+03  energy without entropy=  -0.662955462434E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1695758E-02  (-0.4126879E-02)
 number of electron     559.9999909 magnetization 
 augmentation part       34.6284958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5205
  0.8358  0.2052

  free energy =  -0.662988689206E+03  energy without entropy=  -0.662959306381E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.2434431E-02  (-0.2510051E-02)
 number of electron     559.9999908 magnetization 
 augmentation part       34.6247481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9332
  1.5678  1.0498  0.1822

  free energy =  -0.662986254775E+03  energy without entropy=  -0.662954933760E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1057920E-04  (-0.1566849E-03)
 number of electron     559.9999908 magnetization 
 augmentation part       34.6247481 magnetization 

  free energy =  -0.662986244196E+03  energy without entropy=  -0.662953652274E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0747       2 -39.0819       3 -38.1763       4 -38.1763       5 -39.3192
       6 -37.6601       7 -36.8466       8 -36.8466       9 -41.5052      10 -41.5052
      11 -44.7935      12 -44.7935      13 -44.2771      14 -45.0839      15 -44.3762
      16 -44.3762      17 -99.8284      18 -99.8284      19-100.0967      20-100.0967
      21 -95.7489      22 -95.7489      23 -95.8724      24 -95.8724      25 -97.1651
      26 -98.3377      27 -97.9887      28 -97.9887      29 -99.1724      30 -95.9611
      31 -95.8315      32 -95.8315      33 -79.5851      34 -79.5851      35 -79.5963
      36 -79.5963      37 -79.5372      38 -79.5372      39 -79.6260      40 -79.6260
      41 -79.9642      42 -79.9642      43 -79.6954      44 -79.6954      45 -79.0159
      46 -79.0159      47 -79.5706      48 -79.5706      49 -80.0469      50 -77.9328
      51 -77.9328      52 -80.0654      53 -80.0654      54 -80.2093      55 -80.2093
      56 -78.4952      57 -78.4952      58 -77.8277      59 -75.2660      60 -75.2660
      61 -75.5589      62 -75.5589      63 -75.3123      64 -75.3123      65 -75.3089
      66 -75.3089      67 -75.4155      68 -75.4155      69 -75.6337      70 -75.6337
      71 -75.5433      72 -75.5433      73 -75.8183      74 -75.8183      75 -81.7121
      76 -79.1448      77 -81.1974      78 -77.2077      79 -77.2077      80 -80.1879
      81 -80.1879      82 -81.1815      83 -81.1815      84 -77.3369      85 -77.3369
      86 -80.5871      87 -42.4984      88 -43.4166      89 -41.0144      90 -41.0144
      91 -41.8946      92 -41.8946      93 -43.0234      94 -43.0234      95 -43.4982
      96 -43.4982      97 -43.3517      98 -43.3517      99 -44.1285     100 -44.1285
     101 -42.1044     102 -42.1044     103 -42.4071     104 -42.4071     105 -41.7268
     106 -41.8585     107 -45.3954     108 -44.9538     109 -44.2972     110 -45.1385
     111 -43.8751     112 -44.9620     113 -39.4901     114 -39.4901     115 -40.9540
     116 -40.9540     117 -44.2091     118 -44.2091     119 -42.9398     120 -42.9398
     121 -44.1757     122 -44.1757     123 -45.0821     124 -45.0821     125 -40.9474
     126 -40.9474     127 -40.1568     128 -40.1568     129 -42.8551     130 -43.9658
 
 
 
 E-fermi :  -1.6400     XC(G=0):  -4.2014     alpha+bet : -3.1975

 Fermi energy:        -1.6400397688

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0138      2.00000
      2     -31.8213      2.00000
      3     -30.9130      2.00000
      4     -30.9130      2.00000
      5     -30.3803      2.00000
      6     -29.7942      2.00000
      7     -29.5934      2.00000
      8     -29.5916      2.00000
      9     -28.5783      2.00000
     10     -28.5717      2.00000
     11     -28.1379      2.00000
     12     -28.1304      2.00000
     13     -26.2372      2.00000
     14     -25.8325      2.00000
     15     -25.7519      2.00000
     16     -25.7466      2.00000
     17     -25.3252      2.00000
     18     -24.9464      2.00000
     19     -24.9332      2.00000
     20     -24.7641      2.00000
     21     -24.7212      2.00000
     22     -24.6896      2.00000
     23     -24.6835      2.00000
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    256      -3.7081      2.00000
    257      -3.6766      2.00000
    258      -3.6425      2.00000
    259      -3.6391      2.00000
    260      -3.6137      2.00000
    261      -3.5930      2.00000
    262      -3.5562      2.00000
    263      -3.5303      2.00000
    264      -3.5234      2.00000
    265      -3.5063      2.00000
    266      -3.4614      2.00000
    267      -3.3585      2.00000
    268      -3.2837      2.00000
    269      -2.1700      2.00000
    270      -2.1601      2.00000
    271      -2.1227      2.00000
    272      -2.0893      2.00000
    273      -1.9673      2.00000
    274      -1.9468      2.00000
    275      -1.8250      2.00000
    276      -1.8113      2.00000
    277      -1.7977      1.99999
    278      -1.7235      1.98169
    279      -1.7189      1.97426
    280      -1.6799      1.74002
    281      -1.3970      0.00000
    282      -0.7925      0.00000
    283      -0.3708      0.00000
    284      -0.0865      0.00000
    285       0.0108      0.00000
    286       0.4285      0.00000
    287       0.6780      0.00000
    288       0.7875      0.00000
    289       1.0480      0.00000
    290       1.1911      0.00000
    291       1.3044      0.00000
    292       1.5005      0.00000
    293       1.5327      0.00000
    294       1.6149      0.00000
    295       1.7439      0.00000
    296       1.7482      0.00000
    297       1.9199      0.00000
    298       1.9872      0.00000
    299       2.1702      0.00000
    300       2.1884      0.00000
    301       2.2767      0.00000
    302       2.3174      0.00000
    303       2.3868      0.00000
    304       2.4780      0.00000
    305       2.4943      0.00000
    306       2.5161      0.00000
    307       2.6229      0.00000
    308       2.6443      0.00000
    309       2.7049      0.00000
    310       2.7485      0.00000
    311       2.8039      0.00000
    312       2.8069      0.00000
    313       2.8801      0.00000
    314       2.9176      0.00000
    315       2.9476      0.00000
    316       2.9975      0.00000
    317       3.0284      0.00000
    318       3.0471      0.00000
    319       3.0675      0.00000
    320       3.0885      0.00000
    321       3.1475      0.00000
    322       3.1937      0.00000
    323       3.2202      0.00000
    324       3.2861      0.00000
    325       3.2944      0.00000
    326       3.3529      0.00000
    327       3.3833      0.00000
    328       3.3939      0.00000
    329       3.4184      0.00000
    330       3.5082      0.00000
    331       3.5232      0.00000
    332       3.5620      0.00000
    333       3.5789      0.00000
    334       3.6040      0.00000
    335       3.6239      0.00000
    336       3.6572      0.00000
    337       3.6579      0.00000
    338       3.6837      0.00000
    339       3.7420      0.00000
    340       3.8458      0.00000
    341       3.8579      0.00000
    342       3.8733      0.00000
    343       3.8828      0.00000
    344       3.9053      0.00000
    345       3.9341      0.00000
    346       3.9936      0.00000
    347       4.0304      0.00000
    348       4.0412      0.00000
    349       4.0723      0.00000
    350       4.1180      0.00000
    351       4.1255      0.00000
    352       4.2335      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.660  -0.236  -0.000  -0.002   0.004  -0.000  -0.002   0.003
 -0.236  -1.904  -0.000  -0.003   0.006  -0.000  -0.003   0.006
 -0.000  -0.000 -17.194  -0.000  -0.000 -16.932  -0.000  -0.000
 -0.002  -0.003  -0.000 -17.208  -0.003  -0.000 -16.945  -0.003
  0.004   0.006  -0.000  -0.003 -17.210  -0.000  -0.003 -16.947
 -0.000  -0.000 -16.932  -0.000  -0.000 -16.667  -0.000  -0.000
 -0.002  -0.003  -0.000 -16.945  -0.003  -0.000 -16.680  -0.003
  0.003   0.006  -0.000  -0.003 -16.947  -0.000  -0.003 -16.681
 -0.000  -0.000   0.005  -0.000  -0.000   0.005  -0.000  -0.000
 -0.000  -0.000  -0.003  -0.000  -0.000  -0.003  -0.000  -0.000
 -0.003  -0.001   0.000  -0.003  -0.003   0.000  -0.003  -0.003
 -0.003  -0.001  -0.000   0.005  -0.002  -0.000   0.005  -0.002
 -0.006  -0.001   0.000   0.000   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.043   0.090   0.000   0.044  -0.091   0.000   0.000   0.002   0.002   0.004
 -0.006   0.214   0.000   0.090  -0.265   0.000  -0.066   0.210   0.000   0.000  -0.009  -0.010  -0.013
  0.000   0.000   3.924   0.000   0.000  -1.824   0.000   0.000  -0.085   0.063   0.000   0.000   0.000
 -0.043   0.090   0.000   2.843  -0.317   0.000  -0.903   0.277   0.000   0.000   0.013  -0.029  -0.045
  0.090  -0.265   0.000  -0.317   2.809   0.000   0.277  -0.884   0.000   0.000   0.038  -0.022  -0.010
  0.000   0.000  -1.824   0.000   0.000   1.738   0.000   0.000   0.069  -0.052   0.000   0.000   0.000
  0.044  -0.066   0.000  -0.903   0.277   0.000   0.972  -0.238   0.000   0.000  -0.006   0.019   0.039
 -0.091   0.210   0.000   0.277  -0.884   0.000  -0.238   0.968   0.000   0.000  -0.029   0.022   0.001
  0.000   0.000  -0.085   0.000   0.000   0.069   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.063   0.000   0.000  -0.052   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.013   0.038   0.000  -0.006  -0.029   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.010   0.000  -0.029  -0.022   0.000   0.019   0.022   0.000   0.000  -0.001   0.004   0.002
  0.004  -0.013   0.000  -0.045  -0.010   0.000   0.039   0.001   0.000   0.000   0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196589
  Edisp (eV):   -8.19049

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88939.52854 88135.46177-99582.86176    -0.00000    -0.00000   409.98993
  Hartree 98113.57270 97946.57090-86174.18936    -0.00000    -0.00000   261.39518
  E(xc)   -2501.00386 -2504.86760 -2506.53410     0.00000    -0.00000     0.80263
  Local  ************************178026.28675    -0.00000     0.00000  -622.45205
  n-local  -661.07360  -679.73853  -683.04250    -0.00000     0.00000    -3.27710
  augment   150.71205   159.50241   161.08710     0.00000     0.00000    -2.13688
  Kinetic 10093.08146 10292.56710 10290.32918    -0.00000     0.00000   -45.69962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.29500    -8.13437    -6.68144     0.00000    -0.00000     0.11499
  -------------------------------------------------------------------------------------
  Total     -11.65893     3.83484    -6.95821     0.00000     0.00000    -1.26293
  in kB      -5.06980     1.66755    -3.02573     0.00000     0.00000    -0.54918
  external pressure =       -2.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E+03 0.258E-11 0.790E+03   -.218E+03 0.338E-13 -.791E+03   -.232E+01 0.000E+00 0.105E+01   0.271E-01 -.193E-11 -.878E-01
   -.136E+03 -.320E-11 -.374E+02   0.137E+03 0.455E-12 0.349E+02   -.140E+01 0.000E+00 0.254E+01   0.764E-02 -.922E-12 -.132E+00
   0.781E+01 -.133E+02 0.118E+03   -.845E+01 0.127E+02 -.122E+03   0.652E+00 0.587E+00 0.416E+01   -.612E-02 0.162E-01 -.129E+00
   0.781E+01 0.133E+02 0.118E+03   -.845E+01 -.127E+02 -.122E+03   0.652E+00 -.587E+00 0.416E+01   -.612E-02 -.162E-01 -.129E+00
   -.121E+03 -.385E-11 0.850E+02   0.120E+03 0.629E-12 -.875E+02   0.980E+00 0.000E+00 0.237E+01   0.107E-01 0.110E-11 -.918E-01
   0.143E+03 -.481E-12 0.123E+04   -.139E+03 0.897E-13 -.123E+04   -.339E+01 0.000E+00 -.353E+01   0.637E-01 -.226E-12 0.291E-01
   -.142E+03 -.109E+03 0.977E+03   0.142E+03 0.108E+03 -.977E+03   0.284E+00 0.994E+00 0.660E+00   -.102E-01 -.316E-01 -.652E-01
   -.142E+03 0.109E+03 0.977E+03   0.142E+03 -.108E+03 -.977E+03   0.284E+00 -.994E+00 0.660E+00   -.102E-01 0.316E-01 -.652E-01
   0.147E+02 -.171E+02 0.951E+02   -.147E+02 0.170E+02 -.970E+02   0.477E-01 0.279E-01 0.193E+01   -.215E-03 -.227E-02 -.244E-01
   0.147E+02 0.171E+02 0.951E+02   -.147E+02 -.170E+02 -.970E+02   0.477E-01 -.279E-01 0.193E+01   -.215E-03 0.227E-02 -.244E-01
   0.131E+02 0.173E+02 -.188E+03   -.136E+02 -.165E+02 0.188E+03   0.491E+00 -.825E+00 0.792E-01   -.332E-02 0.126E-01 -.198E-01
   0.131E+02 -.173E+02 -.188E+03   -.136E+02 0.165E+02 0.188E+03   0.491E+00 0.825E+00 0.792E-01   -.332E-02 -.126E-01 -.198E-01
   -.107E+02 -.444E-12 -.227E+03   0.103E+02 -.352E-14 0.226E+03   0.667E+00 0.000E+00 0.485E+00   0.675E-03 -.314E-12 -.121E-01
   0.102E+02 -.160E-12 -.248E+03   -.964E+01 0.150E-13 0.245E+03   -.528E+00 0.000E+00 0.324E+01   0.499E-03 0.150E-12 -.290E-01
   0.181E+02 -.108E+02 -.156E+03   -.176E+02 0.109E+02 0.156E+03   -.560E+00 -.242E+00 0.271E+00   0.128E-02 0.620E-02 -.168E-01
   0.181E+02 0.108E+02 -.156E+03   -.176E+02 -.109E+02 0.156E+03   -.560E+00 0.242E+00 0.271E+00   0.128E-02 -.620E-02 -.168E-01
   -.227E+02 0.504E+02 -.301E+03   0.250E+02 -.485E+02 0.295E+03   -.238E+01 -.225E+01 0.627E+01   0.313E-02 0.161E-01 -.509E-01
   -.227E+02 -.504E+02 -.301E+03   0.250E+02 0.485E+02 0.295E+03   -.238E+01 0.225E+01 0.627E+01   0.313E-02 -.161E-01 -.509E-01
   0.461E+00 0.400E+02 -.377E+03   -.411E+00 -.371E+02 0.377E+03   -.308E-01 -.302E+01 0.555E+00   0.696E-02 0.391E-01 -.877E-01
   0.461E+00 -.400E+02 -.377E+03   -.411E+00 0.371E+02 0.377E+03   -.308E-01 0.302E+01 0.555E+00   0.696E-02 -.391E-01 -.877E-01
   0.484E+02 0.284E+02 0.734E+03   -.489E+02 -.266E+02 -.738E+03   0.473E+00 -.172E+01 0.414E+01   -.510E-02 0.162E-01 -.588E-01
   0.484E+02 -.284E+02 0.734E+03   -.489E+02 0.266E+02 -.738E+03   0.473E+00 0.172E+01 0.414E+01   -.510E-02 -.162E-01 -.588E-01
   -.440E+02 0.597E+02 0.638E+03   0.450E+02 -.591E+02 -.642E+03   -.109E+01 -.725E+00 0.423E+01   -.329E-02 -.931E-02 -.678E-01
   -.440E+02 -.597E+02 0.638E+03   0.450E+02 0.591E+02 -.642E+03   -.109E+01 0.725E+00 0.423E+01   -.329E-02 0.931E-02 -.678E-01
   0.135E+03 0.433E-12 -.570E+02   -.135E+03 0.775E-12 0.565E+02   0.510E+00 0.000E+00 0.617E+00   -.985E-02 -.166E-11 -.109E+00
   0.821E+02 -.448E-11 -.798E+03   -.828E+02 0.349E-14 0.798E+03   0.752E+00 0.000E+00 -.220E+00   -.145E-01 0.112E-11 -.486E-01
   0.615E+02 -.926E+02 -.279E+03   -.619E+02 0.934E+02 0.277E+03   0.362E+00 -.776E+00 0.137E+01   0.478E-04 0.155E-01 -.664E-01
   0.615E+02 0.926E+02 -.279E+03   -.619E+02 -.934E+02 0.277E+03   0.362E+00 0.776E+00 0.137E+01   0.478E-04 -.155E-01 -.664E-01
   0.842E+02 -.187E-11 0.195E+03   -.872E+02 0.924E-13 -.199E+03   0.273E+01 0.000E+00 0.461E+01   -.158E-01 0.157E-11 -.810E-01
   0.706E+02 -.260E-12 0.692E+03   -.713E+02 0.172E-12 -.693E+03   0.794E+00 0.000E+00 0.101E+01   -.102E-02 0.103E-11 -.459E-01
   -.368E+02 -.716E+02 0.277E+03   0.364E+02 0.716E+02 -.277E+03   0.406E+00 0.602E-01 0.728E+00   0.336E-02 -.110E-01 -.917E-01
   -.368E+02 0.716E+02 0.277E+03   0.364E+02 -.716E+02 -.277E+03   0.406E+00 -.602E-01 0.728E+00   0.336E-02 0.110E-01 -.917E-01
   0.148E+02 -.801E+02 -.884E+03   -.155E+02 0.994E+02 0.924E+03   0.674E+00 -.193E+02 -.401E+02   0.126E-01 0.663E-01 -.657E-01
   0.148E+02 0.801E+02 -.884E+03   -.155E+02 -.994E+02 0.924E+03   0.674E+00 0.193E+02 -.401E+02   0.126E-01 -.663E-01 -.657E-01
   -.733E+02 0.307E+03 -.485E+03   0.791E+02 -.342E+03 0.495E+03   -.592E+01 0.349E+02 -.105E+02   -.832E-02 0.155E-01 -.417E-01
   -.733E+02 -.307E+03 -.485E+03   0.791E+02 0.342E+03 0.495E+03   -.592E+01 -.349E+02 -.105E+02   -.832E-02 -.155E-01 -.417E-01
   0.211E+03 0.460E+02 -.173E+03   -.250E+03 -.465E+02 0.157E+03   0.385E+02 0.383E+00 0.162E+02   0.158E-02 -.548E-04 -.589E-01
   0.211E+03 -.460E+02 -.173E+03   -.250E+03 0.465E+02 0.157E+03   0.385E+02 -.383E+00 0.162E+02   0.158E-02 0.548E-04 -.589E-01
   -.656E+02 -.107E+03 -.692E+03   0.729E+02 0.126E+03 0.719E+03   -.731E+01 -.189E+02 -.275E+02   -.766E-03 0.105E-01 -.550E-01
   -.656E+02 0.107E+03 -.692E+03   0.729E+02 -.126E+03 0.719E+03   -.731E+01 0.189E+02 -.275E+02   -.766E-03 -.105E-01 -.550E-01
   -.142E+03 0.226E+03 -.480E+03   0.161E+03 -.259E+03 0.482E+03   -.191E+02 0.335E+02 -.162E+01   0.248E-01 0.318E-01 -.114E+00
   -.142E+03 -.226E+03 -.480E+03   0.161E+03 0.259E+03 0.482E+03   -.191E+02 -.335E+02 -.162E+01   0.248E-01 -.318E-01 -.114E+00
   0.255E+03 0.261E+02 -.164E+03   -.294E+03 -.305E+02 0.139E+03   0.386E+02 0.445E+01 0.260E+02   -.263E-02 0.210E-01 -.906E-01
   0.255E+03 -.261E+02 -.164E+03   -.294E+03 0.305E+02 0.139E+03   0.386E+02 -.445E+01 0.260E+02   -.263E-02 -.210E-01 -.906E-01
   -.182E+03 -.516E+02 0.738E+02   0.211E+03 0.646E+02 -.116E+03   -.296E+02 -.129E+02 0.417E+02   0.112E-01 -.151E-01 -.581E-01
   -.182E+03 0.516E+02 0.738E+02   0.211E+03 -.646E+02 -.116E+03   -.296E+02 0.129E+02 0.417E+02   0.112E-01 0.151E-01 -.581E-01
   -.172E+03 -.441E+02 -.593E+02   0.204E+03 0.600E+02 0.258E+02   -.312E+02 -.158E+02 0.336E+02   0.902E-02 0.181E-01 -.734E-01
   -.172E+03 0.441E+02 -.593E+02   0.204E+03 -.600E+02 0.258E+02   -.312E+02 0.158E+02 0.336E+02   0.902E-02 -.181E-01 -.734E-01
   0.782E+02 0.144E-11 -.539E+03   -.556E+02 0.816E-13 0.549E+03   -.225E+02 0.000E+00 -.890E+01   -.581E-01 -.104E-12 -.140E+00
   0.347E+02 0.423E+02 -.364E+01   -.268E+02 -.399E+01 0.149E+02   -.789E+01 -.383E+02 -.111E+02   0.344E-03 0.346E-02 -.774E-01
   0.347E+02 -.423E+02 -.364E+01   -.268E+02 0.399E+01 0.149E+02   -.789E+01 0.383E+02 -.111E+02   0.344E-03 -.346E-02 -.774E-01
   -.771E+02 -.145E+02 -.743E+03   0.845E+02 -.587E+01 0.771E+03   -.739E+01 0.204E+02 -.279E+02   -.207E-02 0.344E-01 -.354E-01
   -.771E+02 0.145E+02 -.743E+03   0.845E+02 0.587E+01 0.771E+03   -.739E+01 -.204E+02 -.279E+02   -.207E-02 -.344E-01 -.354E-01
   -.294E+02 0.135E+03 -.695E+03   0.134E+02 -.109E+03 0.718E+03   0.161E+02 -.264E+02 -.225E+02   0.590E-02 0.336E-01 -.616E-01
   -.294E+02 -.135E+03 -.695E+03   0.134E+02 0.109E+03 0.718E+03   0.161E+02 0.264E+02 -.225E+02   0.590E-02 -.336E-01 -.616E-01
   -.150E+02 0.210E+02 0.143E+03   0.733E+01 -.135E+02 -.183E+03   0.769E+01 -.742E+01 0.398E+02   -.252E-02 0.462E-02 -.803E-01
   -.150E+02 -.210E+02 0.143E+03   0.733E+01 0.135E+02 -.183E+03   0.769E+01 0.742E+01 0.398E+02   -.252E-02 -.462E-02 -.803E-01
   -.619E+02 0.120E-11 0.473E+03   0.599E+02 0.294E-12 -.517E+03   0.192E+01 0.000E+00 0.442E+02   -.165E-01 -.113E-11 -.543E-01
   -.145E+03 -.186E+03 0.926E+03   0.159E+03 0.222E+03 -.954E+03   -.141E+02 -.362E+02 0.288E+02   -.396E-02 -.319E-01 0.672E-02
   -.145E+03 0.186E+03 0.926E+03   0.159E+03 -.222E+03 -.954E+03   -.141E+02 0.362E+02 0.288E+02   -.396E-02 0.319E-01 0.672E-02
   0.490E+01 0.319E+03 0.727E+03   0.272E+01 -.360E+03 -.731E+03   -.764E+01 0.411E+02 0.314E+01   -.790E-02 0.309E-01 -.256E-01
   0.490E+01 -.319E+03 0.727E+03   0.272E+01 0.360E+03 -.731E+03   -.764E+01 -.411E+02 0.314E+01   -.790E-02 -.309E-01 -.256E-01
   -.186E+03 -.110E+03 0.984E+03   0.219E+03 0.131E+03 -.101E+04   -.334E+02 -.209E+02 0.290E+02   -.225E-01 -.245E-03 0.828E-03
   -.186E+03 0.110E+03 0.984E+03   0.219E+03 -.131E+03 -.101E+04   -.334E+02 0.209E+02 0.290E+02   -.225E-01 0.245E-03 0.828E-03
   0.314E+03 0.888E+01 0.896E+03   -.358E+03 -.342E+01 -.916E+03   0.442E+02 -.548E+01 0.203E+02   0.112E-01 0.502E-02 0.514E-02
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 -----------------------------------------------------------------------------------------------
   -.239E+02 0.343E-10 -.210E+03   0.711E-14 -.314E-12 -.367E-11   0.239E+02 0.000E+00 0.215E+03   0.254E-02 0.140E-11 -.523E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.41471      8.02780      1.40374        -0.053629      0.000000      0.027361
      4.33251      8.02780      5.36829         0.021090      0.000000      0.021372
      5.53015     12.89631      4.26931         0.071096     -0.004117      0.113554
      5.53015      3.15929      4.26931         0.071096      0.004117      0.113554
      1.06812      0.00000      4.76103         0.075612      0.000000     -0.220467
      2.06113      0.00000     -0.38559        -0.034477      0.000000      0.077946
      3.02076      5.59886      1.13522        -0.002537     -0.017613      0.002372
      3.02076     10.45674      1.13522        -0.002537      0.017613      0.002372
      9.52475     11.86593      2.76946        -0.023270     -0.020292      0.032070
      9.52475      4.18967      2.76946        -0.023270      0.020292      0.032070
      1.11075     11.83025      8.47713        -0.045409      0.024395     -0.040669
      1.11075      4.22535      8.47713        -0.045409     -0.024395     -0.040669
      7.62015      0.00000      9.22869         0.167560      0.000000      0.181247
      3.19753      8.02780      8.86358        -0.026068      0.000000     -0.070111
      5.25714     12.96637      8.04786         0.111566     -0.039185      0.019122
      5.25714      3.08923      8.04786         0.111566      0.039185      0.019122
      8.37322     13.54451      7.30309        -0.077391     -0.180614      0.272611
      8.37322      2.51109      7.30309        -0.077391      0.180614      0.272611
      3.49746     10.87008      7.57203         0.035588     -0.167755      0.174959
      3.49746      5.18552      7.57203         0.035588      0.167755      0.174959
      9.44248      5.60741      0.49758        -0.067291      0.033742      0.107596
      9.44248     10.44819      0.49758        -0.067291     -0.033742      0.107596
      4.43238      2.68912      1.27736        -0.116806     -0.198292     -0.413106
      4.43238     13.36648      1.27736        -0.116806      0.198292     -0.413106
      1.10521      8.02780      5.34886         0.007834      0.000000     -0.042652
      8.31022      8.02780      9.87912        -0.011456      0.000000      0.052161
      3.55458     14.36772      7.08440        -0.035231      0.046647      0.018770
      3.55458      1.68788      7.08440        -0.035231     -0.046647      0.018770
      6.62995      0.00000      4.75701        -0.205471      0.000000     -0.158997
     -0.21617      0.00000      1.93347         0.053417      0.000000      0.018341
      5.61498      6.13282      3.55091        -0.009019      0.043931     -0.031589
      5.61498      9.92278      3.55091        -0.009019     -0.043931     -0.031589
      3.38709     11.59299      8.89360         0.009121     -0.012532     -0.123271
      3.38709      4.46261      8.89360         0.009121      0.012532     -0.123271
      8.82526     12.19715      7.87171        -0.068779      0.174245     -0.128184
      8.82526      3.85845      7.87171        -0.068779     -0.174245     -0.128184
      6.92186     13.45584      6.99065         0.170647     -0.007239      0.039780
      6.92186      2.59976      6.99065         0.170647      0.007239      0.039780
      8.54507     14.52172      8.47083        -0.017584     -0.168260     -0.159257
      8.54507      1.53388      8.47083        -0.017584      0.168260     -0.159257
      3.96509      9.46413      7.82918        -0.052416      0.103154     -0.103629
      3.96509      6.59147      7.82918        -0.052416     -0.103154     -0.103629
      2.12627     10.88021      6.98845         0.000883      0.005021     -0.023134
      2.12627      5.17539      6.98845         0.000883     -0.005021     -0.023134
      9.19410     13.95373      6.19251        -0.003103      0.103857     -0.075268
      9.19410      2.10187      6.19251        -0.003103     -0.103857     -0.075268
      4.51192     11.50902      6.72271         0.011193      0.018641      0.016037
      4.51192      4.54658      6.72271         0.011193     -0.018641      0.016037
      1.33060      8.02780      8.28900         0.101937      0.000000      0.348358
      8.38416     10.87826      4.37547         0.016842      0.036774      0.027441
      8.38416      5.17734      4.37547         0.016842     -0.036774      0.027441
      1.45325     13.72305      9.08605         0.001664      0.053435      0.011895
      1.45325      2.33255      9.08605         0.001664     -0.053435      0.011895
      6.45062     11.37385      8.89450         0.090040     -0.077518      0.009827
      6.45062      4.68175      8.89450         0.090040      0.077518      0.009827
      1.58090     10.98884      3.91114         0.062027      0.105563      0.019125
      1.58090      5.06676      3.91114         0.062027     -0.105563      0.019125
      2.96138      8.02780      2.30179        -0.022442      0.000000     -0.019911
      4.77999      3.85266      0.44393        -0.052986     -0.212655      0.109548
      4.77999     12.20294      0.44393        -0.052986      0.212655      0.109548
      0.12175      4.12625      0.73868         0.004414      0.072046     -0.035432
      0.12175     11.92935      0.73868         0.004414     -0.072046     -0.035432
      0.91319      6.20111     -0.30908        -0.125102     -0.013903      0.022775
      0.91319      9.85449     -0.30908        -0.125102      0.013903      0.022775
      8.09982      5.84056     -0.05412         0.222209     -0.044990      0.064773
      8.09982     10.21504     -0.05412         0.222209      0.044990      0.064773
      3.63481      1.68529      0.54166         0.196850      0.270232      0.259065
      3.63481     14.37031      0.54166         0.196850     -0.270232      0.259065
      5.66708      2.07924      1.87173        -0.051629      0.030802      0.056614
      5.66708     13.97636      1.87173        -0.051629     -0.030802      0.056614
      9.49150      6.15355      1.95760        -0.030858     -0.110988     -0.254062
      9.49150      9.90205      1.95760        -0.030858      0.110988     -0.254062
      3.58305      3.18034      2.47906        -0.019020     -0.004854      0.061116
      3.58305     12.87526      2.47906        -0.019020      0.004854      0.061116
      4.64125      8.02780     10.32517        -0.090472      0.000000      0.061608
      6.35483      0.00000     10.71891        -0.104401      0.000000      0.007828
     -0.39942      0.00000     10.83745         0.135838      0.000000      0.051089
      1.20852      2.51078      3.07598         0.263629      0.083890     -0.134161
      1.20852     13.54482      3.07598         0.263629     -0.083890     -0.134161
      5.52360     13.72066      9.92194         0.022116     -0.047516      0.034992
      5.52360      2.33494      9.92194         0.022116      0.047516      0.034992
      0.58552     10.60018     10.01663         0.203247      0.280605     -0.088119
      0.58552      5.45542     10.01663         0.203247     -0.280605     -0.088119
      8.00346      2.75725      2.78766        -0.229022     -0.000077     -0.170455
      8.00346     13.29835      2.78766        -0.229022      0.000077     -0.170455
      5.89412      0.00000      8.13534         0.121406      0.000000     -0.233170
      1.20194      8.02780      7.27229        -0.067807      0.000000     -0.268856
      0.43896      8.02780      8.72630        -0.018012      0.000000     -0.026802
      7.48561     10.56848      4.05148        -0.009744      0.025536     -0.008009
      7.48561      5.48712      4.05148        -0.009744     -0.025536     -0.008009
      8.87572     10.03822      4.46326        -0.008913      0.018893      0.016199
      8.87572      6.01738      4.46326        -0.008913     -0.018893      0.016199
      2.18663     14.08245      8.48898        -0.066586     -0.017352      0.086139
      2.18663      1.97315      8.48898        -0.066586      0.017352      0.086139
      0.62900     14.25115      8.91130         0.006224     -0.051962     -0.012330
      0.62900      1.80445      8.91130         0.006224      0.051962     -0.012330
      7.37247     11.47668      8.52185        -0.085221     -0.015993      0.037337
      7.37247      4.57892      8.52185        -0.085221      0.015993      0.037337
      6.17193     10.46142      8.69730        -0.002143      0.039209     -0.025800
      6.17193      5.59418      8.69730        -0.002143     -0.039209     -0.025800
      1.46178     10.11856      4.34757        -0.002336     -0.061669      0.024227
      1.46178      5.93704      4.34757        -0.002336      0.061669      0.024227
      2.01706     11.56880      4.56023        -0.013321     -0.078051     -0.075722
      2.01706      4.48680      4.56023        -0.013321      0.078051     -0.075722
      2.17943      8.02780      2.88621         0.037591      0.000000     -0.009777
      3.77494      8.02780      2.83872         0.009779      0.000000     -0.024260
      4.56535      8.02780     11.29711         0.017400      0.000000      0.025827
      5.60559      8.02780     10.11100         0.065731      0.000000      0.014436
      5.00631      0.00000      8.53669        -0.103404      0.000000     -0.008782
     -0.62134      0.00000     11.78558         0.067476      0.000000     -0.171256
      6.55199      0.00000     11.66575        -0.094040      0.000000      0.006222
      0.57653      0.00000     10.78266        -0.202021      0.000000     -0.043159
      2.18700      2.74500      2.75020        -0.156811     -0.059580      0.092975
      2.18700     13.31060      2.75020        -0.156811      0.059580      0.092975
      0.90121      1.81284      2.44614         0.001872      0.004716      0.102436
      0.90121     14.24276      2.44614         0.001872     -0.004716      0.102436
      6.00495     13.05687     10.44778        -0.086526      0.021964     -0.030056
      6.00495      2.99873     10.44778        -0.086526     -0.021964     -0.030056
      5.77509     14.64189     10.28276        -0.029314      0.008322      0.114457
      5.77509      1.41371     10.28276        -0.029314     -0.008322      0.114457
     -0.06760      9.85297     10.02546        -0.193862     -0.246005     -0.028763
     -0.06760      6.20263     10.02546        -0.193862      0.246005     -0.028763
      1.19858     10.46604     10.75945        -0.031303     -0.031783      0.055653
      1.19858      5.58956     10.75945        -0.031303      0.031783      0.055653
      8.39453      1.87055      2.59419        -0.023365     -0.024600      0.008582
      8.39453     14.18505      2.59419        -0.023365      0.024600      0.008582
      7.17230      2.72500      2.20057         0.114251     -0.029855      0.119893
      7.17230     13.33060      2.20057         0.114251      0.029855      0.119893
      7.47778      0.00000      5.71624         0.197080      0.000000      0.030133
      5.68381      0.00000      7.17507         0.196786      0.000000      0.032421
 -----------------------------------------------------------------------------------
    total drift:                                0.011871      0.000000     -0.005595


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.1767317819 eV

  energy  without entropy=     -671.1441398607  energy(sigma->0) =     -671.16043582
 
 d Force = 0.1501430E-01[ 0.142E-01, 0.159E-01]  d Energy = 0.1501332E-01 0.983E-06
 d Force =-0.6703964E+01[-0.664E+01,-0.677E+01]  d Ewald  =-0.6703970E+01 0.572E-05


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.015013  1 .order   -0.015014   -0.015853   -0.014175
  (g-gl).g = 0.214E+00      g.g   = 0.213E+00  gl.gl    = 0.976E-01
 g(Force)  = 0.213E+00   g(Stress)= 0.000E+00 ortho     =-0.123E-01
 gamma     =   2.19241
 trial     =   0.08524
 opt step  =   0.34097  (harmonic =   0.80539) maximal distance =0.04159354
 next E    =  -671.236611   (d E  =  -0.07489)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.3055889E-01  (-0.3190795E+01)
 number of electron     559.9999916 magnetization 
 augmentation part       34.6523384 magnetization 

  free energy =  -0.662955695883E+03  energy without entropy=  -0.662932710103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1027026E+00  (-0.1112493E+00)
 number of electron     559.9999915 magnetization 
 augmentation part       34.4851306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3298
  0.3298

  free energy =  -0.663058398435E+03  energy without entropy=  -0.663014578254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2302064E-01  (-0.7317899E-01)
 number of electron     559.9999916 magnetization 
 augmentation part       34.6856696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5009
  0.7978  0.2041

  free energy =  -0.663035377795E+03  energy without entropy=  -0.663023824281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4748588E-02  (-0.1715135E-02)
 number of electron     559.9999915 magnetization 
 augmentation part       34.5926009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4088
  0.8060  0.2102  0.2102

  free energy =  -0.663030629207E+03  energy without entropy=  -0.662992403388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.7015494E-02  (-0.2138714E-02)
 number of electron     559.9999916 magnetization 
 augmentation part       34.6592677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7301
  1.5828  0.9370  0.2508  0.1497

  free energy =  -0.663023613713E+03  energy without entropy=  -0.663004551956E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2202573E-02  (-0.1981542E-02)
 number of electron     559.9999916 magnetization 
 augmentation part       34.6007408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8701
  2.1955  1.0489  0.6893  0.2667  0.1499

  free energy =  -0.663021411139E+03  energy without entropy=  -0.662985193812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1410306E-02  (-0.1687175E-02)
 number of electron     559.9999916 magnetization 
 augmentation part       34.6314640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9107
  2.2978  1.0156  1.0156  0.7184  0.2670  0.1499

  free energy =  -0.663020000834E+03  energy without entropy=  -0.662991299924E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.4839618E-04  (-0.1118432E-03)
 number of electron     559.9999916 magnetization 
 augmentation part       34.6314640 magnetization 

  free energy =  -0.663019952438E+03  energy without entropy=  -0.662987863036E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0794       2 -39.0810       3 -38.1695       4 -38.1695       5 -39.3055
       6 -37.6638       7 -36.8381       8 -36.8381       9 -41.4894      10 -41.4894
      11 -44.7804      12 -44.7804      13 -44.2584      14 -45.0825      15 -44.3772
      16 -44.3772      17 -99.8191      18 -99.8191      19-100.0903      20-100.0903
      21 -95.7472      22 -95.7472      23 -95.8683      24 -95.8683      25 -97.1746
      26 -98.3738      27 -97.9815      28 -97.9815      29 -99.1582      30 -95.9512
      31 -95.8250      32 -95.8250      33 -79.5798      34 -79.5798      35 -79.6095
      36 -79.6095      37 -79.5129      38 -79.5129      39 -79.6311      40 -79.6311
      41 -79.9764      42 -79.9764      43 -79.6847      44 -79.6847      45 -79.0003
      46 -79.0003      47 -79.5521      48 -79.5521      49 -80.0551      50 -77.9423
      51 -77.9423      52 -80.0545      53 -80.0545      54 -80.2251      55 -80.2251
      56 -78.4897      57 -78.4897      58 -77.8264      59 -75.2536      60 -75.2536
      61 -75.5272      62 -75.5272      63 -75.3221      64 -75.3221      65 -75.3205
      66 -75.3205      67 -75.4390      68 -75.4390      69 -75.6115      70 -75.6115
      71 -75.5479      72 -75.5479      73 -75.8124      74 -75.8124      75 -81.7260
      76 -79.1289      77 -81.1722      78 -77.2020      79 -77.2020      80 -80.1969
      81 -80.1969      82 -81.1810      83 -81.1810      84 -77.3118      85 -77.3118
      86 -80.5609      87 -42.4906      88 -43.4135      89 -41.0363      90 -41.0363
      91 -41.9053      92 -41.9053      93 -43.0057      94 -43.0057      95 -43.4906
      96 -43.4906      97 -43.3699      98 -43.3699      99 -44.1466     100 -44.1466
     101 -42.1085     102 -42.1085     103 -42.4167     104 -42.4167     105 -41.7391
     106 -41.8511     107 -45.4109     108 -44.9546     109 -44.2276     110 -45.1205
     111 -43.8191     112 -44.9573     113 -39.4893     114 -39.4893     115 -40.9633
     116 -40.9633     117 -44.2177     118 -44.2177     119 -42.9363     120 -42.9363
     121 -44.1228     122 -44.1228     123 -45.0891     124 -45.0891     125 -40.9290
     126 -40.9290     127 -40.1315     128 -40.1315     129 -42.8351     130 -43.9509
 
 
 
 E-fermi :  -1.6408     XC(G=0):  -4.1944     alpha+bet : -3.1975

 Fermi energy:        -1.6407775868

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0003      2.00000
      2     -31.8206      2.00000
      3     -30.9059      2.00000
      4     -30.9059      2.00000
      5     -30.3843      2.00000
      6     -29.7985      2.00000
      7     -29.5852      2.00000
      8     -29.5835      2.00000
      9     -28.5785      2.00000
     10     -28.5718      2.00000
     11     -28.1468      2.00000
     12     -28.1392      2.00000
     13     -26.2455      2.00000
     14     -25.8184      2.00000
     15     -25.7414      2.00000
     16     -25.7360      2.00000
     17     -25.2925      2.00000
     18     -24.9580      2.00000
     19     -24.9475      2.00000
     20     -24.7726      2.00000
     21     -24.7297      2.00000
     22     -24.6818      2.00000
     23     -24.6761      2.00000
     24     -24.5662      2.00000
     25     -24.5385      2.00000
     26     -24.5039      2.00000
     27     -24.3908      2.00000
     28     -24.3885      2.00000
     29     -24.1508      2.00000
     30     -24.1491      2.00000
     31     -24.0929      2.00000
     32     -24.0926      2.00000
     33     -24.0606      2.00000
     34     -24.0600      2.00000
     35     -24.0516      2.00000
     36     -24.0511      2.00000
     37     -23.9558      2.00000
     38     -23.9497      2.00000
     39     -23.8813      2.00000
     40     -23.8375      2.00000
     41     -23.1940      2.00000
     42     -23.1922      2.00000
     43     -23.1189      2.00000
     44     -22.5849      2.00000
     45     -22.5844      2.00000
     46     -22.5425      2.00000
     47     -21.9491      2.00000
     48     -21.9441      2.00000
     49     -21.6881      2.00000
     50     -21.6864      2.00000
     51     -20.1022      2.00000
     52     -20.0951      2.00000
     53     -20.0914      2.00000
     54     -20.0863      2.00000
     55     -20.0402      2.00000
     56     -20.0401      2.00000
     57     -19.9812      2.00000
     58     -19.9776      2.00000
     59     -19.9117      2.00000
     60     -19.9102      2.00000
     61     -19.5695      2.00000
     62     -19.5622      2.00000
     63     -19.2972      2.00000
     64     -17.8581      2.00000
     65     -17.7277      2.00000
     66     -17.5737      2.00000
     67     -16.7377      2.00000
     68     -15.7464      2.00000
     69     -15.7255      2.00000
     70     -15.6483      2.00000
     71     -15.5423      2.00000
     72     -15.4394      2.00000
     73     -15.3955      2.00000
     74     -15.2770      2.00000
     75     -15.0751      2.00000
     76     -15.0639      2.00000
     77     -14.5309      2.00000
     78     -14.5007      2.00000
     79     -14.4142      2.00000
     80     -14.4061      2.00000
     81     -14.3741      2.00000
     82     -14.3700      2.00000
     83     -14.2634      2.00000
     84     -14.1968      2.00000
     85     -14.0881      2.00000
     86     -14.0375      2.00000
     87     -13.9727      2.00000
     88     -13.9463      2.00000
     89     -13.8939      2.00000
     90     -13.8761      2.00000
     91     -13.6876      2.00000
     92     -13.6136      2.00000
     93     -13.5470      2.00000
     94     -13.3444      2.00000
     95     -13.3031      2.00000
     96     -13.2524      2.00000
     97     -13.2451      2.00000
     98     -13.1912      2.00000
     99     -13.1848      2.00000
    100     -13.1322      2.00000
    101     -13.1014      2.00000
    102     -13.0412      2.00000
    103     -13.0393      2.00000
    104     -12.9887      2.00000
    105     -12.8764      2.00000
    106     -12.8326      2.00000
    107     -12.6373      2.00000
    108     -12.5712      2.00000
    109     -12.4866      2.00000
    110     -12.4625      2.00000
    111     -12.0491      2.00000
    112     -11.9566      2.00000
    113     -11.7672      2.00000
    114     -11.6721      2.00000
    115     -11.6607      2.00000
    116     -11.5970      2.00000
    117     -11.5290      2.00000
    118     -11.4919      2.00000
    119     -11.3248      2.00000
    120     -11.2993      2.00000
    121     -11.2806      2.00000
    122     -11.1866      2.00000
    123     -11.1354      2.00000
    124     -10.9708      2.00000
    125     -10.8200      2.00000
    126     -10.8144      2.00000
    127     -10.6541      2.00000
    128     -10.6023      2.00000
    129     -10.5817      2.00000
    130     -10.5400      2.00000
    131     -10.4861      2.00000
    132     -10.3845      2.00000
    133     -10.2427      2.00000
    134     -10.2140      2.00000
    135     -10.2075      2.00000
    136     -10.2070      2.00000
    137     -10.1117      2.00000
    138      -9.9128      2.00000
    139      -9.8041      2.00000
    140      -9.6813      2.00000
    141      -9.6530      2.00000
    142      -9.6173      2.00000
    143      -9.6139      2.00000
    144      -9.5386      2.00000
    145      -9.4073      2.00000
    146      -9.3904      2.00000
    147      -9.3192      2.00000
    148      -9.2578      2.00000
    149      -9.1382      2.00000
    150      -9.0727      2.00000
    151      -9.0723      2.00000
    152      -8.8017      2.00000
    153      -8.6935      2.00000
    154      -8.6426      2.00000
    155      -8.6093      2.00000
    156      -8.5369      2.00000
    157      -8.4081      2.00000
    158      -8.3875      2.00000
    159      -8.2947      2.00000
    160      -8.2417      2.00000
    161      -8.2194      2.00000
    162      -8.0961      2.00000
    163      -8.0758      2.00000
    164      -8.0190      2.00000
    165      -7.9849      2.00000
    166      -7.9635      2.00000
    167      -7.9325      2.00000
    168      -7.9224      2.00000
    169      -7.9196      2.00000
    170      -7.8814      2.00000
    171      -7.8032      2.00000
    172      -7.7968      2.00000
    173      -7.7409      2.00000
    174      -7.7093      2.00000
    175      -7.6811      2.00000
    176      -7.6439      2.00000
    177      -7.5697      2.00000
    178      -7.4983      2.00000
    179      -7.4883      2.00000
    180      -7.3965      2.00000
    181      -7.3728      2.00000
    182      -7.3518      2.00000
    183      -7.2465      2.00000
    184      -7.2091      2.00000
    185      -7.1948      2.00000
    186      -7.1575      2.00000
    187      -7.1499      2.00000
    188      -7.0795      2.00000
    189      -7.0773      2.00000
    190      -7.0138      2.00000
    191      -7.0127      2.00000
    192      -6.9873      2.00000
    193      -6.9610      2.00000
    194      -6.9419      2.00000
    195      -6.9141      2.00000
    196      -6.7972      2.00000
    197      -6.7772      2.00000
    198      -6.7374      2.00000
    199      -6.6572      2.00000
    200      -6.6416      2.00000
    201      -6.5843      2.00000
    202      -6.5752      2.00000
    203      -6.5379      2.00000
    204      -6.4205      2.00000
    205      -6.3909      2.00000
    206      -6.3360      2.00000
    207      -6.3239      2.00000
    208      -6.3050      2.00000
    209      -6.2726      2.00000
    210      -6.2398      2.00000
    211      -6.2262      2.00000
    212      -6.1880      2.00000
    213      -6.1629      2.00000
    214      -6.1273      2.00000
    215      -6.1180      2.00000
    216      -6.0963      2.00000
    217      -6.0161      2.00000
    218      -5.9337      2.00000
    219      -5.8720      2.00000
    220      -5.8477      2.00000
    221      -5.7977      2.00000
    222      -5.7675      2.00000
    223      -5.7509      2.00000
    224      -5.7130      2.00000
    225      -5.6323      2.00000
    226      -5.6056      2.00000
    227      -5.5084      2.00000
    228      -5.4823      2.00000
    229      -5.1803      2.00000
    230      -5.1466      2.00000
    231      -5.0552      2.00000
    232      -4.9585      2.00000
    233      -4.9306      2.00000
    234      -4.9248      2.00000
    235      -4.8094      2.00000
    236      -4.8091      2.00000
    237      -4.6777      2.00000
    238      -4.5434      2.00000
    239      -4.4851      2.00000
    240      -4.4481      2.00000
    241      -4.4378      2.00000
    242      -4.1986      2.00000
    243      -4.1618      2.00000
    244      -4.1599      2.00000
    245      -4.1162      2.00000
    246      -4.0571      2.00000
    247      -3.9736      2.00000
    248      -3.8918      2.00000
    249      -3.8911      2.00000
    250      -3.8428      2.00000
    251      -3.8365      2.00000
    252      -3.8191      2.00000
    253      -3.7474      2.00000
    254      -3.7313      2.00000
    255      -3.7070      2.00000
    256      -3.6711      2.00000
    257      -3.6651      2.00000
    258      -3.6511      2.00000
    259      -3.6348      2.00000
    260      -3.6128      2.00000
    261      -3.5676      2.00000
    262      -3.5544      2.00000
    263      -3.5356      2.00000
    264      -3.5082      2.00000
    265      -3.4982      2.00000
    266      -3.4562      2.00000
    267      -3.3450      2.00000
    268      -3.2712      2.00000
    269      -2.1796      2.00000
    270      -2.1550      2.00000
    271      -2.1323      2.00000
    272      -2.0792      2.00000
    273      -1.9750      2.00000
    274      -1.9568      2.00000
    275      -1.8264      2.00000
    276      -1.8009      1.99999
    277      -1.7998      1.99999
    278      -1.7274      1.98571
    279      -1.7162      1.96708
    280      -1.6781      1.70869
    281      -1.6239      0.63214
    282      -0.8904      0.00000
    283      -0.2296      0.00000
    284       0.1648      0.00000
    285       0.2266      0.00000
    286       0.5609      0.00000
    287       0.6563      0.00000
    288       0.6920      0.00000
    289       0.8013      0.00000
    290       1.1183      0.00000
    291       1.1677      0.00000
    292       1.4370      0.00000
    293       1.5903      0.00000
    294       1.6024      0.00000
    295       1.6963      0.00000
    296       1.8396      0.00000
    297       1.9514      0.00000
    298       2.0345      0.00000
    299       2.0637      0.00000
    300       2.1771      0.00000
    301       2.2635      0.00000
    302       2.2983      0.00000
    303       2.3189      0.00000
    304       2.3609      0.00000
    305       2.4986      0.00000
    306       2.5007      0.00000
    307       2.5841      0.00000
    308       2.6139      0.00000
    309       2.6618      0.00000
    310       2.7011      0.00000
    311       2.7549      0.00000
    312       2.7833      0.00000
    313       2.8794      0.00000
    314       2.8982      0.00000
    315       2.9552      0.00000
    316       3.0277      0.00000
    317       3.0473      0.00000
    318       3.0671      0.00000
    319       3.0761      0.00000
    320       3.1107      0.00000
    321       3.1527      0.00000
    322       3.1700      0.00000
    323       3.2185      0.00000
    324       3.2549      0.00000
    325       3.3089      0.00000
    326       3.3405      0.00000
    327       3.4255      0.00000
    328       3.4331      0.00000
    329       3.4508      0.00000
    330       3.5429      0.00000
    331       3.5476      0.00000
    332       3.5974      0.00000
    333       3.6019      0.00000
    334       3.6319      0.00000
    335       3.6846      0.00000
    336       3.7089      0.00000
    337       3.7555      0.00000
    338       3.7742      0.00000
    339       3.8236      0.00000
    340       3.8662      0.00000
    341       3.8811      0.00000
    342       3.9095      0.00000
    343       3.9359      0.00000
    344       3.9538      0.00000
    345       4.0342      0.00000
    346       4.0400      0.00000
    347       4.0874      0.00000
    348       4.1318      0.00000
    349       4.1724      0.00000
    350       4.1743      0.00000
    351       4.2219      0.00000
    352       4.3082      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -32.0003      2.00000
      2     -31.8206      2.00000
      3     -30.9059      2.00000
      4     -30.9059      2.00000
      5     -30.3843      2.00000
      6     -29.7985      2.00000
      7     -29.5852      2.00000
      8     -29.5835      2.00000
      9     -28.5784      2.00000
     10     -28.5717      2.00000
     11     -28.1470      2.00000
     12     -28.1393      2.00000
     13     -26.2454      2.00000
     14     -25.8184      2.00000
     15     -25.7415      2.00000
     16     -25.7360      2.00000
     17     -25.2925      2.00000
     18     -24.9584      2.00000
     19     -24.9479      2.00000
     20     -24.7717      2.00000
     21     -24.7283      2.00000
     22     -24.6842      2.00000
     23     -24.6786      2.00000
     24     -24.5642      2.00000
     25     -24.5368      2.00000
     26     -24.5035      2.00000
     27     -24.3904      2.00000
     28     -24.3878      2.00000
     29     -24.1506      2.00000
     30     -24.1489      2.00000
     31     -24.0955      2.00000
     32     -24.0952      2.00000
     33     -24.0605      2.00000
     34     -24.0599      2.00000
     35     -24.0483      2.00000
     36     -24.0478      2.00000
     37     -23.9574      2.00000
     38     -23.9514      2.00000
     39     -23.8813      2.00000
     40     -23.8374      2.00000
     41     -23.1940      2.00000
     42     -23.1923      2.00000
     43     -23.1189      2.00000
     44     -22.5850      2.00000
     45     -22.5844      2.00000
     46     -22.5424      2.00000
     47     -21.9654      2.00000
     48     -21.9602      2.00000
     49     -21.6684      2.00000
     50     -21.6669      2.00000
     51     -20.1014      2.00000
     52     -20.0940      2.00000
     53     -20.0918      2.00000
     54     -20.0871      2.00000
     55     -20.0398      2.00000
     56     -20.0397      2.00000
     57     -19.9812      2.00000
     58     -19.9775      2.00000
     59     -19.9172      2.00000
     60     -19.9156      2.00000
     61     -19.5696      2.00000
     62     -19.5622      2.00000
     63     -19.2973      2.00000
     64     -17.8580      2.00000
     65     -17.7285      2.00000
     66     -17.5744      2.00000
     67     -16.7375      2.00000
     68     -15.7471      2.00000
     69     -15.7253      2.00000
     70     -15.6482      2.00000
     71     -15.5421      2.00000
     72     -15.4397      2.00000
     73     -15.3960      2.00000
     74     -15.2770      2.00000
     75     -15.0750      2.00000
     76     -15.0625      2.00000
     77     -14.5233      2.00000
     78     -14.4971      2.00000
     79     -14.4121      2.00000
     80     -14.4044      2.00000
     81     -14.3748      2.00000
     82     -14.3717      2.00000
     83     -14.2657      2.00000
     84     -14.1934      2.00000
     85     -14.0734      2.00000
     86     -14.0451      2.00000
     87     -13.9869      2.00000
     88     -13.9461      2.00000
     89     -13.8938      2.00000
     90     -13.8764      2.00000
     91     -13.6887      2.00000
     92     -13.6158      2.00000
     93     -13.5468      2.00000
     94     -13.3450      2.00000
     95     -13.3035      2.00000
     96     -13.2525      2.00000
     97     -13.2443      2.00000
     98     -13.1906      2.00000
     99     -13.1848      2.00000
    100     -13.1328      2.00000
    101     -13.1012      2.00000
    102     -13.0410      2.00000
    103     -13.0395      2.00000
    104     -12.9857      2.00000
    105     -12.8535      2.00000
    106     -12.8086      2.00000
    107     -12.6467      2.00000
    108     -12.6018      2.00000
    109     -12.4808      2.00000
    110     -12.4688      2.00000
    111     -12.0180      2.00000
    112     -12.0059      2.00000
    113     -11.7620      2.00000
    114     -11.7096      2.00000
    115     -11.7088      2.00000
    116     -11.5962      2.00000
    117     -11.5034      2.00000
    118     -11.4730      2.00000
    119     -11.3159      2.00000
    120     -11.2820      2.00000
    121     -11.2787      2.00000
    122     -11.1792      2.00000
    123     -11.1328      2.00000
    124     -10.9782      2.00000
    125     -10.8364      2.00000
    126     -10.8317      2.00000
    127     -10.6468      2.00000
    128     -10.5928      2.00000
    129     -10.5720      2.00000
    130     -10.3847      2.00000
    131     -10.3585      2.00000
    132     -10.3485      2.00000
    133     -10.2564      2.00000
    134     -10.2139      2.00000
    135     -10.2006      2.00000
    136     -10.1937      2.00000
    137     -10.1054      2.00000
    138      -9.9590      2.00000
    139      -9.9139      2.00000
    140      -9.8318      2.00000
    141      -9.7929      2.00000
    142      -9.6791      2.00000
    143      -9.6596      2.00000
    144      -9.6499      2.00000
    145      -9.6005      2.00000
    146      -9.4688      2.00000
    147      -9.3096      2.00000
    148      -9.0018      2.00000
    149      -8.9874      2.00000
    150      -8.8758      2.00000
    151      -8.8462      2.00000
    152      -8.8272      2.00000
    153      -8.7775      2.00000
    154      -8.6093      2.00000
    155      -8.5378      2.00000
    156      -8.4849      2.00000
    157      -8.4010      2.00000
    158      -8.3936      2.00000
    159      -8.3432      2.00000
    160      -8.2421      2.00000
    161      -8.2032      2.00000
    162      -8.1653      2.00000
    163      -8.1278      2.00000
    164      -8.0797      2.00000
    165      -8.0584      2.00000
    166      -8.0389      2.00000
    167      -7.9562      2.00000
    168      -7.9334      2.00000
    169      -7.8828      2.00000
    170      -7.8685      2.00000
    171      -7.8408      2.00000
    172      -7.7385      2.00000
    173      -7.7310      2.00000
    174      -7.6621      2.00000
    175      -7.6518      2.00000
    176      -7.6358      2.00000
    177      -7.6025      2.00000
    178      -7.4569      2.00000
    179      -7.4332      2.00000
    180      -7.4065      2.00000
    181      -7.3898      2.00000
    182      -7.3632      2.00000
    183      -7.2328      2.00000
    184      -7.2086      2.00000
    185      -7.1836      2.00000
    186      -7.1770      2.00000
    187      -7.1554      2.00000
    188      -7.0949      2.00000
    189      -7.0784      2.00000
    190      -7.0278      2.00000
    191      -7.0121      2.00000
    192      -6.9884      2.00000
    193      -6.9824      2.00000
    194      -6.9781      2.00000
    195      -6.9124      2.00000
    196      -6.7924      2.00000
    197      -6.7757      2.00000
    198      -6.7360      2.00000
    199      -6.6800      2.00000
    200      -6.6707      2.00000
    201      -6.5762      2.00000
    202      -6.5716      2.00000
    203      -6.5381      2.00000
    204      -6.3777      2.00000
    205      -6.3628      2.00000
    206      -6.3495      2.00000
    207      -6.3216      2.00000
    208      -6.3060      2.00000
    209      -6.2902      2.00000
    210      -6.2553      2.00000
    211      -6.2044      2.00000
    212      -6.1655      2.00000
    213      -6.1485      2.00000
    214      -6.1262      2.00000
    215      -6.1094      2.00000
    216      -6.0996      2.00000
    217      -6.0144      2.00000
    218      -5.8915      2.00000
    219      -5.8568      2.00000
    220      -5.8514      2.00000
    221      -5.8409      2.00000
    222      -5.7845      2.00000
    223      -5.7528      2.00000
    224      -5.7170      2.00000
    225      -5.6324      2.00000
    226      -5.6113      2.00000
    227      -5.4737      2.00000
    228      -5.4569      2.00000
    229      -5.1870      2.00000
    230      -5.1474      2.00000
    231      -5.0529      2.00000
    232      -4.9604      2.00000
    233      -4.9279      2.00000
    234      -4.9171      2.00000
    235      -4.8143      2.00000
    236      -4.8064      2.00000
    237      -4.6852      2.00000
    238      -4.5847      2.00000
    239      -4.5577      2.00000
    240      -4.4663      2.00000
    241      -4.4158      2.00000
    242      -4.2010      2.00000
    243      -4.1848      2.00000
    244      -4.1170      2.00000
    245      -4.0670      2.00000
    246      -4.0442      2.00000
    247      -3.9795      2.00000
    248      -3.9236      2.00000
    249      -3.9183      2.00000
    250      -3.8484      2.00000
    251      -3.8177      2.00000
    252      -3.7965      2.00000
    253      -3.7814      2.00000
    254      -3.7323      2.00000
    255      -3.7244      2.00000
    256      -3.6992      2.00000
    257      -3.6702      2.00000
    258      -3.6367      2.00000
    259      -3.6360      2.00000
    260      -3.6083      2.00000
    261      -3.5853      2.00000
    262      -3.5514      2.00000
    263      -3.5289      2.00000
    264      -3.5188      2.00000
    265      -3.5015      2.00000
    266      -3.4554      2.00000
    267      -3.3497      2.00000
    268      -3.2724      2.00000
    269      -2.1621      2.00000
    270      -2.1613      2.00000
    271      -2.1225      2.00000
    272      -2.0821      2.00000
    273      -1.9624      2.00000
    274      -1.9434      2.00000
    275      -1.8264      2.00000
    276      -1.8114      2.00000
    277      -1.8002      1.99999
    278      -1.7271      1.98538
    279      -1.7185      1.97198
    280      -1.6814      1.74905
    281      -1.3939      0.00000
    282      -0.7855      0.00000
    283      -0.3794      0.00000
    284      -0.0840      0.00000
    285       0.0127      0.00000
    286       0.4201      0.00000
    287       0.6762      0.00000
    288       0.8058      0.00000
    289       1.0425      0.00000
    290       1.2032      0.00000
    291       1.2990      0.00000
    292       1.4857      0.00000
    293       1.5374      0.00000
    294       1.6232      0.00000
    295       1.7485      0.00000
    296       1.7507      0.00000
    297       1.9235      0.00000
    298       1.9849      0.00000
    299       2.1745      0.00000
    300       2.1978      0.00000
    301       2.2779      0.00000
    302       2.3296      0.00000
    303       2.3999      0.00000
    304       2.4881      0.00000
    305       2.4980      0.00000
    306       2.5339      0.00000
    307       2.6366      0.00000
    308       2.6567      0.00000
    309       2.7098      0.00000
    310       2.7565      0.00000
    311       2.8055      0.00000
    312       2.8081      0.00000
    313       2.8962      0.00000
    314       2.9196      0.00000
    315       2.9562      0.00000
    316       2.9999      0.00000
    317       3.0305      0.00000
    318       3.0536      0.00000
    319       3.0766      0.00000
    320       3.0918      0.00000
    321       3.1517      0.00000
    322       3.2014      0.00000
    323       3.2255      0.00000
    324       3.2970      0.00000
    325       3.2973      0.00000
    326       3.3596      0.00000
    327       3.3902      0.00000
    328       3.3964      0.00000
    329       3.4361      0.00000
    330       3.5191      0.00000
    331       3.5371      0.00000
    332       3.5610      0.00000
    333       3.5859      0.00000
    334       3.6103      0.00000
    335       3.6347      0.00000
    336       3.6635      0.00000
    337       3.6638      0.00000
    338       3.6970      0.00000
    339       3.7539      0.00000
    340       3.8593      0.00000
    341       3.8651      0.00000
    342       3.8783      0.00000
    343       3.8996      0.00000
    344       3.9188      0.00000
    345       3.9413      0.00000
    346       3.9963      0.00000
    347       4.0458      0.00000
    348       4.0492      0.00000
    349       4.0806      0.00000
    350       4.1232      0.00000
    351       4.1271      0.00000
    352       4.2422      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.660  -0.237   0.000  -0.002   0.004   0.000  -0.002   0.003
 -0.237  -1.903   0.000  -0.003   0.006   0.000  -0.003   0.006
  0.000   0.000 -17.195  -0.000   0.000 -16.933  -0.000   0.000
 -0.002  -0.003  -0.000 -17.209  -0.003  -0.000 -16.946  -0.003
  0.004   0.006   0.000  -0.003 -17.211   0.000  -0.003 -16.948
  0.000   0.000 -16.933  -0.000   0.000 -16.668  -0.000   0.000
 -0.002  -0.003  -0.000 -16.946  -0.003  -0.000 -16.681  -0.003
  0.003   0.006   0.000  -0.003 -16.948   0.000  -0.003 -16.682
  0.000   0.000   0.005   0.000   0.000   0.004   0.000   0.000
 -0.000  -0.000  -0.003   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.005  -0.002
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.041   0.088   0.000   0.042  -0.090   0.000   0.000   0.002   0.002   0.004
 -0.006   0.213   0.000   0.086  -0.262   0.000  -0.063   0.207   0.000   0.000  -0.009  -0.010  -0.013
  0.000   0.000   3.916   0.000   0.000  -1.815   0.000   0.000  -0.084   0.062   0.000   0.000   0.000
 -0.041   0.086   0.000   2.842  -0.322   0.000  -0.901   0.281   0.000   0.000   0.013  -0.028  -0.045
  0.088  -0.262   0.000  -0.322   2.805   0.000   0.281  -0.880   0.000   0.000   0.038  -0.022  -0.010
  0.000   0.000  -1.815   0.000   0.000   1.730   0.000   0.000   0.068  -0.051   0.000   0.000   0.000
  0.042  -0.063   0.000  -0.901   0.281   0.000   0.969  -0.241   0.000   0.000  -0.006   0.018   0.039
 -0.090   0.207   0.000   0.281  -0.880   0.000  -0.241   0.964   0.000   0.000  -0.029   0.022   0.000
  0.000   0.000  -0.084   0.000   0.000   0.068   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.062   0.000   0.000  -0.051   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.013   0.038   0.000  -0.006  -0.029   0.000   0.000   0.003  -0.001   0.000
  0.002  -0.010   0.000  -0.028  -0.022   0.000   0.018   0.022   0.000   0.000  -0.001   0.004   0.002
  0.004  -0.013   0.000  -0.045  -0.010   0.000   0.039   0.000   0.000   0.000   0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196604
  Edisp (eV):   -8.19220

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88939.86967 88169.27541-99597.69604     0.00000    -0.00000   413.99453
  Hartree 98123.90788 97976.21431-86192.03254    -0.00000    -0.00000   261.56569
  E(xc)   -2501.05106 -2504.88453 -2506.56295    -0.00000    -0.00000     0.80674
  Local  ************************178059.12507    -0.00000    -0.00000  -625.84672
  n-local  -661.09109  -679.56833  -682.77993    -0.00000    -0.00000    -3.12002
  augment   150.86415   159.45834   160.98721     0.00000     0.00000    -2.16144
  Kinetic 10094.40402 10292.02154 10289.99820     0.00000     0.00001   -46.29769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.29665    -8.11322    -6.66759     0.00000    -0.00000     0.12441
  -------------------------------------------------------------------------------------
  Total     -11.36457     4.32239    -6.98064     0.00000     0.00000    -0.93451
  in kB      -4.94180     1.87956    -3.03548     0.00000     0.00000    -0.40637
  external pressure =       -2.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.220E+03 0.702E-11 0.793E+03   -.217E+03 -.271E-13 -.794E+03   -.229E+01 0.000E+00 0.101E+01   -.139E-01 0.465E-12 -.427E-01
   -.136E+03 -.595E-12 -.382E+02   0.137E+03 0.274E-13 0.356E+02   -.141E+01 0.000E+00 0.259E+01   0.123E-01 0.107E-12 -.107E+00
   0.719E+01 -.109E+02 0.117E+03   -.785E+01 0.103E+02 -.122E+03   0.659E+00 0.564E+00 0.415E+01   -.109E-02 0.191E-01 -.127E+00
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   0.204E+02 -.606E+02 0.120E+03   -.229E+02 0.661E+02 -.125E+03   0.243E+01 -.553E+01 0.494E+01   0.365E-02 0.204E-04 -.903E-02
   -.331E+02 0.654E+02 -.192E+03   0.369E+02 -.712E+02 0.196E+03   -.392E+01 0.584E+01 -.449E+01   0.100E-02 0.244E-02 -.137E-02
   -.331E+02 -.654E+02 -.192E+03   0.369E+02 0.712E+02 0.196E+03   -.392E+01 -.584E+01 -.449E+01   0.100E-02 -.244E-02 -.137E-02
   0.803E+01 -.329E+02 -.159E+03   -.666E+01 0.389E+02 0.161E+03   -.139E+01 -.593E+01 -.228E+01   -.584E-03 0.716E-04 -.143E-02
   0.803E+01 0.329E+02 -.159E+03   -.666E+01 -.389E+02 0.161E+03   -.139E+01 0.593E+01 -.228E+01   -.584E-03 -.716E-04 -.143E-02
   0.542E+02 0.544E+02 -.127E+03   -.594E+02 -.602E+02 0.127E+03   0.503E+01 0.566E+01 0.343E-01   -.948E-02 0.408E-02 -.616E-02
   0.542E+02 -.544E+02 -.127E+03   -.594E+02 0.602E+02 0.127E+03   0.503E+01 -.566E+01 0.343E-01   -.948E-02 -.408E-02 -.616E-02
   -.489E+02 0.140E+02 -.203E+03   0.542E+02 -.150E+02 0.209E+03   -.531E+01 0.102E+01 -.643E+01   -.386E-02 0.953E-02 0.270E-02
   -.489E+02 -.140E+02 -.203E+03   0.542E+02 0.150E+02 0.209E+03   -.531E+01 -.102E+01 -.643E+01   -.386E-02 -.953E-02 0.270E-02
   -.213E+02 0.749E+02 0.883E+02   0.244E+02 -.820E+02 -.898E+02   -.310E+01 0.704E+01 0.153E+01   -.355E-02 -.235E-04 -.910E-02
   -.213E+02 -.749E+02 0.883E+02   0.244E+02 0.820E+02 -.898E+02   -.310E+01 -.704E+01 0.153E+01   -.355E-02 0.235E-04 -.910E-02
   0.326E+02 0.283E+01 0.126E+03   -.381E+02 -.307E+01 -.129E+03   0.564E+01 0.191E+00 0.396E+01   -.120E-01 -.292E-02 -.116E-01
   0.326E+02 -.283E+01 0.126E+03   -.381E+02 0.307E+01 -.129E+03   0.564E+01 -.191E+00 0.396E+01   -.120E-01 0.292E-02 -.116E-01
   -.252E+02 -.227E-12 -.252E+02   0.290E+02 -.555E-14 0.289E+02   -.365E+01 0.000E+00 -.377E+01   -.112E-02 -.143E-12 -.757E-02
   0.282E+02 0.460E-13 0.323E+02   -.296E+02 0.117E-14 -.404E+02   0.150E+01 0.000E+00 0.807E+01   -.451E-03 -.515E-13 -.759E-02
 -----------------------------------------------------------------------------------------------
   -.266E+02 -.674E-11 -.210E+03   0.121E-11 0.955E-13 -.588E-11   0.265E+02 0.000E+00 0.215E+03   0.772E-01 -.318E-12 -.428E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.40997      8.02780      1.39572        -0.049225      0.000000      0.030303
      4.33758      8.02780      5.36443         0.015082      0.000000      0.027669
      5.53772     12.89188      4.27679         0.069677     -0.005084      0.096072
      5.53772      3.16372      4.27679         0.069677      0.005084      0.096072
      1.07971      0.00000      4.75263         0.072478      0.000000     -0.208586
      2.05918      0.00000     -0.38608        -0.050482      0.000000      0.074283
      3.01913      5.59442      1.14095        -0.001525     -0.013697     -0.008794
      3.01913     10.46118      1.14095        -0.001525      0.013697     -0.008794
      9.52364     11.86567      2.76621        -0.024186     -0.010408      0.023616
      9.52364      4.18993      2.76621        -0.024186      0.010408      0.023616
      1.10358     11.82828      8.47644        -0.017087      0.023579     -0.059820
      1.10358      4.22732      8.47644        -0.017087     -0.023579     -0.059820
      7.61804      0.00000      9.22736         0.144175      0.000000      0.240231
      3.19872      8.02780      8.85546        -0.026419      0.000000     -0.059588
      5.25714     12.96965      8.05763         0.117517     -0.053325     -0.053757
      5.25714      3.08595      8.05763         0.117517      0.053325     -0.053757
      8.37298     13.55263      7.30525        -0.114668     -0.121802      0.167358
      8.37298      2.50297      7.30525        -0.114668      0.121802      0.167358
      3.49651     10.87080      7.57347         0.028466     -0.056221      0.078782
      3.49651      5.18480      7.57347         0.028466      0.056221      0.078782
      9.44271      5.60989      0.49419         0.002952     -0.161713      0.117403
      9.44271     10.44571      0.49419         0.002952      0.161713      0.117403
      4.42537      2.68407      1.28533         0.038363     -0.106720     -0.280393
      4.42537     13.37153      1.28533         0.038363      0.106720     -0.280393
      1.10868      8.02780      5.34411         0.004884      0.000000     -0.025595
      8.32094      8.02780      9.88620        -0.015678      0.000000      0.047537
      3.55642     14.37257      7.09404        -0.040106      0.031005      0.014038
      3.55642      1.68303      7.09404        -0.040106     -0.031005      0.014038
      6.61416      0.00000      4.76131        -0.216045      0.000000     -0.159655
     -0.21995      0.00000      1.93667         0.064243      0.000000      0.004996
      5.61555      6.13768      3.54375         0.000850      0.030206     -0.026910
      5.61555      9.91792      3.54375         0.000850     -0.030206     -0.026910
      3.38709     11.58867      8.89598         0.029262      0.018440     -0.081463
      3.38709      4.46693      8.89598         0.029262     -0.018440     -0.081463
      8.82543     12.20176      7.85863        -0.030611      0.128740     -0.075669
      8.82543      3.85384      7.85863        -0.030611     -0.128740     -0.075669
      6.92299     13.46481      6.99360         0.045879     -0.031391      0.073166
      6.92299      2.59079      6.99360         0.045879      0.031391      0.073166
      8.54531     14.52105      8.48008         0.014793     -0.202231     -0.167310
      8.54531      1.53455      8.48008         0.014793      0.202231     -0.167310
      3.96399      9.46638      7.82544        -0.029608      0.004545     -0.098604
      3.96399      6.58922      7.82544        -0.029608     -0.004545     -0.098604
      2.12446     10.88527      6.99019         0.018856     -0.019095     -0.024035
      2.12446      5.17033      6.99019         0.018856      0.019095     -0.024035
      9.18354     13.97324      6.19137         0.054052      0.109069     -0.045605
      9.18354      2.08236      6.19137         0.054052     -0.109069     -0.045605
      4.51052     11.51108      6.72240        -0.005683      0.024149      0.077184
      4.51052      4.54452      6.72240        -0.005683     -0.024149      0.077184
      1.33208      8.02780      8.28708         0.025318      0.000000      0.309564
      8.38499     10.87873      4.37781         0.035128      0.046783      0.033819
      8.38499      5.17687      4.37781         0.035128     -0.046783      0.033819
      1.45369     13.71647      9.08460        -0.014238      0.063287      0.028103
      1.45369      2.33913      9.08460        -0.014238     -0.063287      0.028103
      6.45479     11.37578      8.90001         0.097319     -0.067168     -0.014452
      6.45479      4.67982      8.90001         0.097319      0.067168     -0.014452
      1.58142     10.98925      3.91195         0.029349      0.082845     -0.047026
      1.58142      5.06635      3.91195         0.029349     -0.082845     -0.047026
      2.96727      8.02780      2.29523        -0.005788      0.000000     -0.045545
      4.77300      3.84296      0.44378        -0.078295     -0.247047      0.118321
      4.77300     12.21264      0.44378        -0.078295      0.247047      0.118321
      0.12649      4.12398      0.73532        -0.019412      0.240602     -0.068536
      0.12649     11.93162      0.73532        -0.019412     -0.240602     -0.068536
      0.91584      6.20617     -0.30829        -0.168522     -0.027000      0.056883
      0.91584      9.84943     -0.30829        -0.168522      0.027000      0.056883
      8.10105      5.83802     -0.06001         0.224213     -0.030784      0.058947
      8.10105     10.21758     -0.06001         0.224213      0.030784      0.058947
      3.62596      1.67713      0.56043         0.142703      0.214715      0.222752
      3.62596     14.37847      0.56043         0.142703     -0.214715      0.222752
      5.66379      2.07763      1.88141        -0.122777      0.046500      0.019509
      5.66379     13.97797      1.88141        -0.122777     -0.046500      0.019509
      9.48619      6.15002      1.95579        -0.028605     -0.074239     -0.242729
      9.48619      9.90558      1.95579        -0.028605      0.074239     -0.242729
      3.58264      3.18463      2.48978        -0.015310     -0.032540      0.010597
      3.58264     12.87097      2.48978        -0.015310      0.032540      0.010597
      4.63632      8.02780     10.32002         0.000812      0.000000      0.047696
      6.35753      0.00000     10.72338        -0.084450      0.000000      0.151692
     -0.39342      0.00000     10.83798         0.084446      0.000000      0.058315
      1.20502      2.51313      3.07328         0.280052      0.103065     -0.104362
      1.20502     13.54247      3.07328         0.280052     -0.103065     -0.104362
      5.52715     13.72368      9.92239         0.021692     -0.069589      0.080691
      5.52715      2.33192      9.92239         0.021692      0.069589      0.080691
      0.57786     10.60386     10.01471         0.084818      0.129658     -0.065727
      0.57786      5.45174     10.01471         0.084818     -0.129658     -0.065727
      8.00673      2.75462      2.78237        -0.274644      0.038632     -0.165477
      8.00673     13.30098      2.78237        -0.274644     -0.038632     -0.165477
      5.89652      0.00000      8.13316         0.061273      0.000000     -0.151973
      1.19943      8.02780      7.26898        -0.050161      0.000000     -0.221488
      0.44046      8.02780      8.72785         0.034460      0.000000     -0.051447
      7.49171     10.56211      4.04988        -0.050955      0.022882     -0.021487
      7.49171      5.49349      4.04988        -0.050955     -0.022882     -0.021487
      8.88021     10.04200      4.47423         0.002311      0.016911      0.016218
      8.88021      6.01360      4.47423         0.002311     -0.016911      0.016218
      2.18600     14.08058      8.48843        -0.071233     -0.024754      0.085077
      2.18600      1.97502      8.48843        -0.071233      0.024754      0.085077
      0.62749     14.24386      8.91667         0.016498     -0.034392     -0.012642
      0.62749      1.81174      8.91667         0.016498      0.034392     -0.012642
      7.37459     11.48673      8.52449        -0.084601     -0.015990      0.038695
      7.37459      4.56887      8.52449        -0.084601      0.015990      0.038695
      6.17941     10.46678      8.68413        -0.014934      0.025859     -0.020663
      6.17941      5.58882      8.68413        -0.014934     -0.025859     -0.020663
      1.46480     10.11615      4.34204        -0.001817     -0.076675      0.041349
      1.46480      5.93945      4.34204        -0.001817      0.076675      0.041349
      2.02253     11.56455      4.55989         0.012295     -0.044414     -0.035842
      2.02253      4.49105      4.55989         0.012295      0.044414     -0.035842
      2.18244      8.02780      2.87454         0.016582      0.000000      0.016128
      3.77853      8.02780      2.83571         0.007373      0.000000     -0.025227
      4.55748      8.02780     11.29163         0.016052      0.000000      0.032007
      5.60333      8.02780     10.10957        -0.022262      0.000000      0.029155
      4.99531      0.00000      8.51053        -0.001437      0.000000     -0.061918
     -0.60812      0.00000     11.78745         0.045858      0.000000     -0.156272
      6.55605      0.00000     11.67326        -0.120221      0.000000     -0.157551
      0.58092      0.00000     10.77945        -0.132809      0.000000     -0.060232
      2.18266      2.74996      2.74984        -0.130662     -0.055654      0.108076
      2.18266     13.30564      2.74984        -0.130662      0.055654      0.108076
      0.90303      1.81405      2.44408        -0.024034     -0.021590      0.072767
      0.90303     14.24155      2.44408        -0.024034      0.021590      0.072767
      5.99667     13.05898     10.45832        -0.092213      0.043214     -0.042487
      5.99667      2.99662     10.45832        -0.092213     -0.043214     -0.042487
      5.77415     14.64520     10.28561        -0.015933      0.024954      0.119940
      5.77415      1.41040     10.28561        -0.015933     -0.024954      0.119940
     -0.07132      9.84730     10.02226        -0.109318     -0.125832     -0.044580
     -0.07132      6.20830     10.02226        -0.109318      0.125832     -0.044580
      1.18763     10.46816     10.75955        -0.006623     -0.010911      0.062872
      1.18763      5.58744     10.75955        -0.006623      0.010911      0.062872
      8.39751      1.86927      2.58575        -0.008009     -0.053605      0.005929
      8.39751     14.18633      2.58575        -0.008009      0.053605      0.005929
      7.17057      2.72126      2.20183         0.124919     -0.026607      0.124169
      7.17057     13.33434      2.20183         0.124919      0.026607      0.124169
      7.49221      0.00000      5.69261         0.217340      0.000000      0.030370
      5.71501      0.00000      7.16777         0.171895      0.000000     -0.002797
 -----------------------------------------------------------------------------------
    total drift:                               -0.008286     -0.000000     -0.021959


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.2121532696 eV

  energy  without entropy=     -671.1800638683  energy(sigma->0) =     -671.19610857
 
 d Force = 0.3429819E-01[ 0.261E-01, 0.425E-01]  d Energy = 0.3542149E-01-0.112E-02
 d Force =-0.1932017E+02[-0.187E+02,-0.199E+02]  d Ewald  =-0.1932019E+02 0.147E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2522639E+00  (-0.1276251E+02)
 number of electron     559.9999902 magnetization 
 augmentation part       34.6554038 magnetization 

  free energy =  -0.662767736964E+03  energy without entropy=  -0.662745526938E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3343303E+00  (-0.3724013E+00)
 number of electron     559.9999902 magnetization 
 augmentation part       34.4928568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4787
  0.4787

  free energy =  -0.663102067227E+03  energy without entropy=  -0.663065317484E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9626724E-02  (-0.2533489E+00)
 number of electron     559.9999902 magnetization 
 augmentation part       34.7132880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5385
  0.7590  0.3180

  free energy =  -0.663092440502E+03  energy without entropy=  -0.663085879280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1334526E-01  (-0.8136761E-02)
 number of electron     559.9999901 magnetization 
 augmentation part       34.5341774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4242
  0.7705  0.2806  0.2215

  free energy =  -0.663079095247E+03  energy without entropy=  -0.663035205688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.2075984E-01  (-0.5517697E-02)
 number of electron     559.9999902 magnetization 
 augmentation part       34.6794446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7391
  1.4722  0.9751  0.3706  0.1384

  free energy =  -0.663058335407E+03  energy without entropy=  -0.663049434496E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.2059413E-01  (-0.5144070E-02)
 number of electron     559.9999902 magnetization 
 augmentation part       34.6059465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9026
  2.1551  1.0976  0.7214  0.4006  0.1383

  free energy =  -0.663037741273E+03  energy without entropy=  -0.663005033703E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.1050391E-02  (-0.2448494E-02)
 number of electron     559.9999902 magnetization 
 augmentation part       34.6241270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8718
  2.2345  1.0222  0.7191  0.7191  0.3974  0.1383

  free energy =  -0.663036690882E+03  energy without entropy=  -0.663007921591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.1191912E-04  (-0.1756607E-03)
 number of electron     559.9999902 magnetization 
 augmentation part       34.6241270 magnetization 

  free energy =  -0.663036678963E+03  energy without entropy=  -0.663006213694E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0890       2 -39.0797       3 -38.1599       4 -38.1599       5 -39.2803
       6 -37.6795       7 -36.8246       8 -36.8246       9 -41.4605      10 -41.4605
      11 -44.7530      12 -44.7530      13 -44.2228      14 -45.0769      15 -44.3779
      16 -44.3779      17 -99.7997      18 -99.7997      19-100.0755      20-100.0755
      21 -95.7480      22 -95.7480      23 -95.8602      24 -95.8602      25 -97.1926
      26 -98.4442      27 -97.9690      28 -97.9690      29 -99.1296      30 -95.9372
      31 -95.8141      32 -95.8141      33 -79.5680      34 -79.5680      35 -79.6407
      36 -79.6407      37 -79.4667      38 -79.4667      39 -79.6331      40 -79.6331
      41 -80.0016      42 -80.0016      43 -79.6608      44 -79.6608      45 -78.9653
      46 -78.9653      47 -79.5136      48 -79.5136      49 -80.0706      50 -77.9612
      51 -77.9612      52 -80.0317      53 -80.0317      54 -80.2520      55 -80.2520
      56 -78.4797      57 -78.4797      58 -77.8206      59 -75.2331      60 -75.2331
      61 -75.4680      62 -75.4680      63 -75.3352      64 -75.3352      65 -75.3432
      66 -75.3432      67 -75.4846      68 -75.4846      69 -75.5689      70 -75.5689
      71 -75.5691      72 -75.5691      73 -75.7878      74 -75.7878      75 -81.7500
      76 -79.0982      77 -81.1275      78 -77.1955      79 -77.1955      80 -80.2159
      81 -80.2159      82 -81.1741      83 -81.1741      84 -77.2707      85 -77.2707
      86 -80.4929      87 -42.4724      88 -43.4032      89 -41.0781      90 -41.0781
      91 -41.9226      92 -41.9226      93 -42.9695      94 -42.9695      95 -43.4729
      96 -43.4729      97 -43.4000      98 -43.4000      99 -44.1636     100 -44.1636
     101 -42.1158     102 -42.1158     103 -42.4357     104 -42.4357     105 -41.7612
     106 -41.8359     107 -45.4359     108 -44.9495     109 -44.0512     110 -45.0869
     111 -43.7142     112 -44.9528     113 -39.4931     114 -39.4931     115 -40.9861
     116 -40.9861     117 -44.2246     118 -44.2246     119 -42.9290     120 -42.9290
     121 -44.0139     122 -44.0139     123 -45.0965     124 -45.0965     125 -40.8975
     126 -40.8975     127 -40.0838     128 -40.0838     129 -42.7651     130 -43.8805
 
 
 
 E-fermi :  -1.6404     XC(G=0):  -4.1916     alpha+bet : -3.1975

 Fermi energy:        -1.6404464903

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9753      2.00000
      2     -31.8199      2.00000
      3     -30.8954      2.00000
      4     -30.8953      2.00000
      5     -30.4005      2.00000
      6     -29.8076      2.00000
      7     -29.5722      2.00000
      8     -29.5705      2.00000
      9     -28.5778      2.00000
     10     -28.5709      2.00000
     11     -28.1596      2.00000
     12     -28.1518      2.00000
     13     -26.2566      2.00000
     14     -25.7945      2.00000
     15     -25.7143      2.00000
     16     -25.7086      2.00000
     17     -25.1984      2.00000
     18     -24.9717      2.00000
     19     -24.9683      2.00000
     20     -24.7818      2.00000
     21     -24.7437      2.00000
     22     -24.6657      2.00000
     23     -24.6583      2.00000
     24     -24.5817      2.00000
     25     -24.5398      2.00000
     26     -24.4827      2.00000
     27     -24.3699      2.00000
     28     -24.3669      2.00000
     29     -24.1248      2.00000
     30     -24.1228      2.00000
     31     -24.0612      2.00000
     32     -24.0610      2.00000
     33     -24.0445      2.00000
     34     -24.0435      2.00000
     35     -24.0263      2.00000
     36     -24.0256      2.00000
     37     -23.9730      2.00000
     38     -23.9706      2.00000
     39     -23.9048      2.00000
     40     -23.8574      2.00000
     41     -23.1971      2.00000
     42     -23.1954      2.00000
     43     -23.0522      2.00000
     44     -22.6097      2.00000
     45     -22.6093      2.00000
     46     -22.5428      2.00000
     47     -21.9224      2.00000
     48     -21.9168      2.00000
     49     -21.6891      2.00000
     50     -21.6879      2.00000
     51     -20.1320      2.00000
     52     -20.1214      2.00000
     53     -20.0623      2.00000
     54     -20.0613      2.00000
     55     -20.0558      2.00000
     56     -20.0513      2.00000
     57     -19.9411      2.00000
     58     -19.9391      2.00000
     59     -19.8663      2.00000
     60     -19.8649      2.00000
     61     -19.5207      2.00000
     62     -19.5144      2.00000
     63     -19.2573      2.00000
     64     -17.9356      2.00000
     65     -17.7242      2.00000
     66     -17.5628      2.00000
     67     -16.7522      2.00000
     68     -15.7457      2.00000
     69     -15.7126      2.00000
     70     -15.6423      2.00000
     71     -15.5174      2.00000
     72     -15.4147      2.00000
     73     -15.3955      2.00000
     74     -15.2548      2.00000
     75     -15.0633      2.00000
     76     -15.0535      2.00000
     77     -14.5210      2.00000
     78     -14.4901      2.00000
     79     -14.4029      2.00000
     80     -14.3949      2.00000
     81     -14.3655      2.00000
     82     -14.3609      2.00000
     83     -14.2566      2.00000
     84     -14.1768      2.00000
     85     -14.0682      2.00000
     86     -14.0364      2.00000
     87     -13.9626      2.00000
     88     -13.9597      2.00000
     89     -13.9120      2.00000
     90     -13.8944      2.00000
     91     -13.6382      2.00000
     92     -13.5392      2.00000
     93     -13.4650      2.00000
     94     -13.3535      2.00000
     95     -13.3109      2.00000
     96     -13.2535      2.00000
     97     -13.2030      2.00000
     98     -13.1774      2.00000
     99     -13.1714      2.00000
    100     -13.1208      2.00000
    101     -13.0884      2.00000
    102     -13.0290      2.00000
    103     -13.0272      2.00000
    104     -12.9967      2.00000
    105     -12.8652      2.00000
    106     -12.8263      2.00000
    107     -12.6355      2.00000
    108     -12.5668      2.00000
    109     -12.4703      2.00000
    110     -12.4488      2.00000
    111     -12.0445      2.00000
    112     -11.9466      2.00000
    113     -11.7643      2.00000
    114     -11.6570      2.00000
    115     -11.6463      2.00000
    116     -11.5920      2.00000
    117     -11.5177      2.00000
    118     -11.4768      2.00000
    119     -11.3231      2.00000
    120     -11.2951      2.00000
    121     -11.2937      2.00000
    122     -11.2001      2.00000
    123     -11.1486      2.00000
    124     -10.9318      2.00000
    125     -10.8579      2.00000
    126     -10.8452      2.00000
    127     -10.6506      2.00000
    128     -10.5961      2.00000
    129     -10.5915      2.00000
    130     -10.5241      2.00000
    131     -10.4694      2.00000
    132     -10.3462      2.00000
    133     -10.2523      2.00000
    134     -10.2434      2.00000
    135     -10.2242      2.00000
    136     -10.2233      2.00000
    137     -10.1273      2.00000
    138      -9.8944      2.00000
    139      -9.7689      2.00000
    140      -9.6921      2.00000
    141      -9.6635      2.00000
    142      -9.6184      2.00000
    143      -9.6078      2.00000
    144      -9.5426      2.00000
    145      -9.3766      2.00000
    146      -9.3567      2.00000
    147      -9.3394      2.00000
    148      -9.2661      2.00000
    149      -9.1427      2.00000
    150      -9.0604      2.00000
    151      -9.0600      2.00000
    152      -8.8057      2.00000
    153      -8.6902      2.00000
    154      -8.6368      2.00000
    155      -8.6117      2.00000
    156      -8.5416      2.00000
    157      -8.4044      2.00000
    158      -8.3896      2.00000
    159      -8.2805      2.00000
    160      -8.2394      2.00000
    161      -8.2205      2.00000
    162      -8.0895      2.00000
    163      -8.0705      2.00000
    164      -8.0185      2.00000
    165      -7.9842      2.00000
    166      -7.9615      2.00000
    167      -7.9275      2.00000
    168      -7.9156      2.00000
    169      -7.9126      2.00000
    170      -7.8709      2.00000
    171      -7.8033      2.00000
    172      -7.7827      2.00000
    173      -7.7210      2.00000
    174      -7.6934      2.00000
    175      -7.6664      2.00000
    176      -7.6409      2.00000
    177      -7.5498      2.00000
    178      -7.4869      2.00000
    179      -7.4728      2.00000
    180      -7.3773      2.00000
    181      -7.3566      2.00000
    182      -7.3388      2.00000
    183      -7.2435      2.00000
    184      -7.2086      2.00000
    185      -7.1965      2.00000
    186      -7.1582      2.00000
    187      -7.1544      2.00000
    188      -7.0899      2.00000
    189      -7.0816      2.00000
    190      -7.0205      2.00000
    191      -7.0083      2.00000
    192      -6.9820      2.00000
    193      -6.9527      2.00000
    194      -6.9351      2.00000
    195      -6.9302      2.00000
    196      -6.7869      2.00000
    197      -6.7660      2.00000
    198      -6.7090      2.00000
    199      -6.6549      2.00000
    200      -6.6413      2.00000
    201      -6.5714      2.00000
    202      -6.5511      2.00000
    203      -6.5342      2.00000
    204      -6.4205      2.00000
    205      -6.3910      2.00000
    206      -6.3267      2.00000
    207      -6.3249      2.00000
    208      -6.3053      2.00000
    209      -6.2860      2.00000
    210      -6.2506      2.00000
    211      -6.2200      2.00000
    212      -6.1771      2.00000
    213      -6.1665      2.00000
    214      -6.1128      2.00000
    215      -6.1124      2.00000
    216      -6.0821      2.00000
    217      -5.9936      2.00000
    218      -5.9122      2.00000
    219      -5.9112      2.00000
    220      -5.8477      2.00000
    221      -5.7697      2.00000
    222      -5.7656      2.00000
    223      -5.7382      2.00000
    224      -5.6959      2.00000
    225      -5.6179      2.00000
    226      -5.5984      2.00000
    227      -5.4992      2.00000
    228      -5.4736      2.00000
    229      -5.1746      2.00000
    230      -5.1386      2.00000
    231      -5.0694      2.00000
    232      -4.9381      2.00000
    233      -4.9281      2.00000
    234      -4.9201      2.00000
    235      -4.8225      2.00000
    236      -4.8146      2.00000
    237      -4.6782      2.00000
    238      -4.5258      2.00000
    239      -4.4662      2.00000
    240      -4.4154      2.00000
    241      -4.4074      2.00000
    242      -4.1844      2.00000
    243      -4.1432      2.00000
    244      -4.1426      2.00000
    245      -4.0903      2.00000
    246      -4.0513      2.00000
    247      -3.9845      2.00000
    248      -3.8829      2.00000
    249      -3.8808      2.00000
    250      -3.8563      2.00000
    251      -3.8156      2.00000
    252      -3.7962      2.00000
    253      -3.7428      2.00000
    254      -3.7067      2.00000
    255      -3.6893      2.00000
    256      -3.6608      2.00000
    257      -3.6566      2.00000
    258      -3.6340      2.00000
    259      -3.6281      2.00000
    260      -3.6017      2.00000
    261      -3.5503      2.00000
    262      -3.5496      2.00000
    263      -3.5321      2.00000
    264      -3.5024      2.00000
    265      -3.4906      2.00000
    266      -3.4449      2.00000
    267      -3.3284      2.00000
    268      -3.2503      2.00000
    269      -2.1813      2.00000
    270      -2.1446      2.00000
    271      -2.1336      2.00000
    272      -2.0684      2.00000
    273      -1.9612      2.00000
    274      -1.9456      2.00000
    275      -1.8313      2.00000
    276      -1.8077      2.00000
    277      -1.8033      2.00000
    278      -1.7322      1.99052
    279      -1.7164      1.96835
    280      -1.6788      1.72243
    281      -1.6211      0.58455
    282      -0.8710      0.00000
    283      -0.2275      0.00000
    284       0.1552      0.00000
    285       0.2259      0.00000
    286       0.5562      0.00000
    287       0.6588      0.00000
    288       0.6829      0.00000
    289       0.8085      0.00000
    290       1.1396      0.00000
    291       1.1587      0.00000
    292       1.4419      0.00000
    293       1.5961      0.00000
    294       1.6120      0.00000
    295       1.6963      0.00000
    296       1.8317      0.00000
    297       1.9399      0.00000
    298       2.0231      0.00000
    299       2.0657      0.00000
    300       2.1932      0.00000
    301       2.2643      0.00000
    302       2.3263      0.00000
    303       2.3334      0.00000
    304       2.3692      0.00000
    305       2.4990      0.00000
    306       2.5179      0.00000
    307       2.5724      0.00000
    308       2.6235      0.00000
    309       2.6742      0.00000
    310       2.7154      0.00000
    311       2.7757      0.00000
    312       2.7919      0.00000
    313       2.9114      0.00000
    314       2.9116      0.00000
    315       2.9722      0.00000
    316       3.0224      0.00000
    317       3.0528      0.00000
    318       3.0794      0.00000
    319       3.0932      0.00000
    320       3.1172      0.00000
    321       3.1591      0.00000
    322       3.1809      0.00000
    323       3.2210      0.00000
    324       3.2577      0.00000
    325       3.3391      0.00000
    326       3.3537      0.00000
    327       3.4314      0.00000
    328       3.4460      0.00000
    329       3.4865      0.00000
    330       3.5294      0.00000
    331       3.5555      0.00000
    332       3.6002      0.00000
    333       3.6101      0.00000
    334       3.6559      0.00000
    335       3.6883      0.00000
    336       3.7387      0.00000
    337       3.7597      0.00000
    338       3.7955      0.00000
    339       3.8446      0.00000
    340       3.8862      0.00000
    341       3.8888      0.00000
    342       3.9076      0.00000
    343       3.9403      0.00000
    344       3.9588      0.00000
    345       4.0379      0.00000
    346       4.0449      0.00000
    347       4.0967      0.00000
    348       4.1416      0.00000
    349       4.1774      0.00000
    350       4.1879      0.00000
    351       4.2207      0.00000
    352       4.3168      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9753      2.00000
      2     -31.8199      2.00000
      3     -30.8954      2.00000
      4     -30.8953      2.00000
      5     -30.4005      2.00000
      6     -29.8076      2.00000
      7     -29.5722      2.00000
      8     -29.5705      2.00000
      9     -28.5778      2.00000
     10     -28.5708      2.00000
     11     -28.1597      2.00000
     12     -28.1519      2.00000
     13     -26.2566      2.00000
     14     -25.7945      2.00000
     15     -25.7143      2.00000
     16     -25.7087      2.00000
     17     -25.1985      2.00000
     18     -24.9720      2.00000
     19     -24.9687      2.00000
     20     -24.7813      2.00000
     21     -24.7432      2.00000
     22     -24.6678      2.00000
     23     -24.6597      2.00000
     24     -24.5797      2.00000
     25     -24.5383      2.00000
     26     -24.4824      2.00000
     27     -24.3690      2.00000
     28     -24.3662      2.00000
     29     -24.1245      2.00000
     30     -24.1226      2.00000
     31     -24.0655      2.00000
     32     -24.0652      2.00000
     33     -24.0391      2.00000
     34     -24.0383      2.00000
     35     -24.0263      2.00000
     36     -24.0256      2.00000
     37     -23.9755      2.00000
     38     -23.9730      2.00000
     39     -23.9044      2.00000
     40     -23.8571      2.00000
     41     -23.1972      2.00000
     42     -23.1954      2.00000
     43     -23.0523      2.00000
     44     -22.6098      2.00000
     45     -22.6093      2.00000
     46     -22.5427      2.00000
     47     -21.9402      2.00000
     48     -21.9346      2.00000
     49     -21.6680      2.00000
     50     -21.6669      2.00000
     51     -20.1308      2.00000
     52     -20.1202      2.00000
     53     -20.0625      2.00000
     54     -20.0617      2.00000
     55     -20.0555      2.00000
     56     -20.0509      2.00000
     57     -19.9399      2.00000
     58     -19.9378      2.00000
     59     -19.8735      2.00000
     60     -19.8719      2.00000
     61     -19.5207      2.00000
     62     -19.5144      2.00000
     63     -19.2573      2.00000
     64     -17.9355      2.00000
     65     -17.7251      2.00000
     66     -17.5635      2.00000
     67     -16.7519      2.00000
     68     -15.7464      2.00000
     69     -15.7124      2.00000
     70     -15.6422      2.00000
     71     -15.5172      2.00000
     72     -15.4149      2.00000
     73     -15.3961      2.00000
     74     -15.2548      2.00000
     75     -15.0633      2.00000
     76     -15.0522      2.00000
     77     -14.5135      2.00000
     78     -14.4865      2.00000
     79     -14.4007      2.00000
     80     -14.3931      2.00000
     81     -14.3664      2.00000
     82     -14.3629      2.00000
     83     -14.2595      2.00000
     84     -14.1728      2.00000
     85     -14.0531      2.00000
     86     -14.0440      2.00000
     87     -13.9747      2.00000
     88     -13.9624      2.00000
     89     -13.9118      2.00000
     90     -13.8946      2.00000
     91     -13.6392      2.00000
     92     -13.5410      2.00000
     93     -13.4651      2.00000
     94     -13.3540      2.00000
     95     -13.3112      2.00000
     96     -13.2527      2.00000
     97     -13.2031      2.00000
     98     -13.1769      2.00000
     99     -13.1714      2.00000
    100     -13.1214      2.00000
    101     -13.0882      2.00000
    102     -13.0288      2.00000
    103     -13.0275      2.00000
    104     -12.9942      2.00000
    105     -12.8430      2.00000
    106     -12.8022      2.00000
    107     -12.6370      2.00000
    108     -12.5958      2.00000
    109     -12.4672      2.00000
    110     -12.4585      2.00000
    111     -12.0138      2.00000
    112     -11.9941      2.00000
    113     -11.7545      2.00000
    114     -11.7008      2.00000
    115     -11.6948      2.00000
    116     -11.5893      2.00000
    117     -11.4957      2.00000
    118     -11.4626      2.00000
    119     -11.3195      2.00000
    120     -11.2867      2.00000
    121     -11.2752      2.00000
    122     -11.1926      2.00000
    123     -11.1461      2.00000
    124     -10.9401      2.00000
    125     -10.8738      2.00000
    126     -10.8613      2.00000
    127     -10.6439      2.00000
    128     -10.5875      2.00000
    129     -10.5823      2.00000
    130     -10.3462      2.00000
    131     -10.3424      2.00000
    132     -10.3340      2.00000
    133     -10.2579      2.00000
    134     -10.2523      2.00000
    135     -10.2130      2.00000
    136     -10.2073      2.00000
    137     -10.1211      2.00000
    138      -9.9439      2.00000
    139      -9.8954      2.00000
    140      -9.8088      2.00000
    141      -9.7576      2.00000
    142      -9.6893      2.00000
    143      -9.6675      2.00000
    144      -9.6600      2.00000
    145      -9.5944      2.00000
    146      -9.4682      2.00000
    147      -9.3242      2.00000
    148      -8.9911      2.00000
    149      -8.9761      2.00000
    150      -8.8742      2.00000
    151      -8.8461      2.00000
    152      -8.8242      2.00000
    153      -8.7745      2.00000
    154      -8.6100      2.00000
    155      -8.5396      2.00000
    156      -8.4915      2.00000
    157      -8.4034      2.00000
    158      -8.3878      2.00000
    159      -8.3268      2.00000
    160      -8.2411      2.00000
    161      -8.1995      2.00000
    162      -8.1591      2.00000
    163      -8.1263      2.00000
    164      -8.0731      2.00000
    165      -8.0501      2.00000
    166      -8.0334      2.00000
    167      -7.9502      2.00000
    168      -7.9312      2.00000
    169      -7.8757      2.00000
    170      -7.8554      2.00000
    171      -7.8280      2.00000
    172      -7.7310      2.00000
    173      -7.7147      2.00000
    174      -7.6656      2.00000
    175      -7.6399      2.00000
    176      -7.6229      2.00000
    177      -7.5803      2.00000
    178      -7.4407      2.00000
    179      -7.4197      2.00000
    180      -7.3981      2.00000
    181      -7.3764      2.00000
    182      -7.3508      2.00000
    183      -7.2264      2.00000
    184      -7.1975      2.00000
    185      -7.1839      2.00000
    186      -7.1821      2.00000
    187      -7.1552      2.00000
    188      -7.1163      2.00000
    189      -7.0907      2.00000
    190      -7.0201      2.00000
    191      -7.0076      2.00000
    192      -6.9842      2.00000
    193      -6.9774      2.00000
    194      -6.9750      2.00000
    195      -6.9307      2.00000
    196      -6.7832      2.00000
    197      -6.7673      2.00000
    198      -6.7072      2.00000
    199      -6.6830      2.00000
    200      -6.6747      2.00000
    201      -6.5600      2.00000
    202      -6.5527      2.00000
    203      -6.5345      2.00000
    204      -6.3664      2.00000
    205      -6.3524      2.00000
    206      -6.3355      2.00000
    207      -6.3320      2.00000
    208      -6.3088      2.00000
    209      -6.2869      2.00000
    210      -6.2399      2.00000
    211      -6.2240      2.00000
    212      -6.1836      2.00000
    213      -6.1381      2.00000
    214      -6.1120      2.00000
    215      -6.0889      2.00000
    216      -6.0873      2.00000
    217      -5.9925      2.00000
    218      -5.9093      2.00000
    219      -5.8710      2.00000
    220      -5.8286      2.00000
    221      -5.8192      2.00000
    222      -5.7729      2.00000
    223      -5.7413      2.00000
    224      -5.7063      2.00000
    225      -5.6166      2.00000
    226      -5.6063      2.00000
    227      -5.4668      2.00000
    228      -5.4499      2.00000
    229      -5.1814      2.00000
    230      -5.1389      2.00000
    231      -5.0675      2.00000
    232      -4.9436      2.00000
    233      -4.9244      2.00000
    234      -4.9150      2.00000
    235      -4.8194      2.00000
    236      -4.8162      2.00000
    237      -4.6883      2.00000
    238      -4.5593      2.00000
    239      -4.5293      2.00000
    240      -4.4384      2.00000
    241      -4.3884      2.00000
    242      -4.1917      2.00000
    243      -4.1758      2.00000
    244      -4.1016      2.00000
    245      -4.0468      2.00000
    246      -4.0348      2.00000
    247      -3.9864      2.00000
    248      -3.9174      2.00000
    249      -3.8979      2.00000
    250      -3.8620      2.00000
    251      -3.7962      2.00000
    252      -3.7728      2.00000
    253      -3.7664      2.00000
    254      -3.7267      2.00000
    255      -3.6996      2.00000
    256      -3.6852      2.00000
    257      -3.6590      2.00000
    258      -3.6327      2.00000
    259      -3.6239      2.00000
    260      -3.5980      2.00000
    261      -3.5706      2.00000
    262      -3.5447      2.00000
    263      -3.5265      2.00000
    264      -3.5117      2.00000
    265      -3.4936      2.00000
    266      -3.4446      2.00000
    267      -3.3331      2.00000
    268      -3.2513      2.00000
    269      -2.1633      2.00000
    270      -2.1485      2.00000
    271      -2.1219      2.00000
    272      -2.0705      2.00000
    273      -1.9516      2.00000
    274      -1.9347      2.00000
    275      -1.8324      2.00000
    276      -1.8110      2.00000
    277      -1.8081      2.00000
    278      -1.7327      1.99089
    279      -1.7171      1.96979
    280      -1.6832      1.77349
    281      -1.3847      0.00000
    282      -0.7731      0.00000
    283      -0.3931      0.00000
    284      -0.0765      0.00000
    285       0.0154      0.00000
    286       0.4022      0.00000
    287       0.6696      0.00000
    288       0.8358      0.00000
    289       1.0324      0.00000
    290       1.2233      0.00000
    291       1.2888      0.00000
    292       1.4536      0.00000
    293       1.5446      0.00000
    294       1.6385      0.00000
    295       1.7484      0.00000
    296       1.7607      0.00000
    297       1.9254      0.00000
    298       1.9796      0.00000
    299       2.1759      0.00000
    300       2.2125      0.00000
    301       2.2791      0.00000
    302       2.3519      0.00000
    303       2.4208      0.00000
    304       2.4984      0.00000
    305       2.5068      0.00000
    306       2.5612      0.00000
    307       2.6572      0.00000
    308       2.6781      0.00000
    309       2.7069      0.00000
    310       2.7676      0.00000
    311       2.8001      0.00000
    312       2.8139      0.00000
    313       2.9145      0.00000
    314       2.9218      0.00000
    315       2.9702      0.00000
    316       3.0001      0.00000
    317       3.0167      0.00000
    318       3.0622      0.00000
    319       3.0927      0.00000
    320       3.1000      0.00000
    321       3.1633      0.00000
    322       3.2018      0.00000
    323       3.2370      0.00000
    324       3.3011      0.00000
    325       3.3104      0.00000
    326       3.3681      0.00000
    327       3.3924      0.00000
    328       3.3944      0.00000
    329       3.4655      0.00000
    330       3.5407      0.00000
    331       3.5554      0.00000
    332       3.5633      0.00000
    333       3.5913      0.00000
    334       3.6117      0.00000
    335       3.6460      0.00000
    336       3.6748      0.00000
    337       3.6764      0.00000
    338       3.7151      0.00000
    339       3.7626      0.00000
    340       3.8618      0.00000
    341       3.8824      0.00000
    342       3.8846      0.00000
    343       3.9317      0.00000
    344       3.9378      0.00000
    345       3.9522      0.00000
    346       4.0042      0.00000
    347       4.0550      0.00000
    348       4.0775      0.00000
    349       4.0810      0.00000
    350       4.1238      0.00000
    351       4.1304      0.00000
    352       4.2485      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.659  -0.239   0.000  -0.002   0.003   0.000  -0.002   0.003
 -0.239  -1.902   0.000  -0.002   0.006   0.000  -0.002   0.006
  0.000   0.000 -17.198   0.000  -0.000 -16.936   0.000  -0.000
 -0.002  -0.002   0.000 -17.211  -0.003   0.000 -16.949  -0.003
  0.003   0.006  -0.000  -0.003 -17.213  -0.000  -0.003 -16.950
  0.000   0.000 -16.936   0.000  -0.000 -16.670   0.000  -0.000
 -0.002  -0.002   0.000 -16.949  -0.003   0.000 -16.683  -0.003
  0.003   0.006  -0.000  -0.003 -16.950  -0.000  -0.003 -16.685
 -0.000  -0.000   0.005  -0.000   0.000   0.004  -0.000   0.000
  0.000   0.000  -0.002   0.000  -0.000  -0.002   0.000  -0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.003
 -0.003  -0.001  -0.000   0.005  -0.001  -0.000   0.004  -0.001
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.038   0.086   0.000   0.039  -0.088   0.000   0.000   0.002   0.002   0.004
 -0.006   0.211   0.000   0.078  -0.255   0.000  -0.056   0.202   0.000   0.000  -0.009  -0.010  -0.013
  0.000   0.000   3.897   0.000   0.000  -1.797   0.000   0.000  -0.083   0.059   0.000   0.000   0.000
 -0.038   0.078   0.000   2.840  -0.331   0.000  -0.897   0.289   0.000   0.000   0.011  -0.027  -0.043
  0.086  -0.255   0.000  -0.331   2.796   0.000   0.289  -0.871   0.000   0.000   0.037  -0.023  -0.009
  0.000   0.000  -1.797   0.000   0.000   1.713   0.000   0.000   0.067  -0.049   0.000   0.000   0.000
  0.039  -0.056   0.000  -0.897   0.289   0.000   0.964  -0.249   0.000   0.000  -0.005   0.017   0.038
 -0.088   0.202   0.000   0.289  -0.871   0.000  -0.249   0.956   0.000   0.000  -0.029   0.022  -0.000
  0.000   0.000  -0.083   0.000   0.000   0.067   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.059   0.000   0.000  -0.049   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.011   0.037   0.000  -0.005  -0.029   0.000   0.000   0.002  -0.001   0.000
  0.002  -0.010   0.000  -0.027  -0.023   0.000   0.017   0.022   0.000   0.000  -0.001   0.004   0.002
  0.004  -0.013   0.000  -0.043  -0.009   0.000   0.038  -0.000   0.000   0.000   0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196645
  Edisp (eV):   -8.19537

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88937.91708 88234.42154-99625.80873     0.00000    -0.00000   421.22951
  Hartree 98144.52175 98035.47435-86228.15276    -0.00000    -0.00000   261.96473
  E(xc)   -2501.07419 -2504.84696 -2506.54531     0.00000    -0.00000     0.81259
  Local  ************************178123.79951     0.00000     0.00000  -632.36779
  n-local  -661.03420  -679.09857  -682.19166     0.00000    -0.00001    -2.82708
  augment   151.16123   159.37460   160.76381     0.00000    -0.00000    -2.20734
  Kinetic 10096.68713 10290.75271 10288.79530     0.00000     0.00002   -47.20989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.30022    -8.07086    -6.64399     0.00000    -0.00000     0.14471
  -------------------------------------------------------------------------------------
  Total     -10.97032     5.07291    -7.33592     0.00000     0.00000    -0.46056
  in kB      -4.77036     2.20592    -3.18997     0.00000     0.00000    -0.20027
  external pressure =       -1.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.218E+03 -.283E-13 0.798E+03   -.216E+03 -.180E-11 -.799E+03   -.224E+01 0.000E+00 0.935E+00   -.510E-01 -.348E-12 0.424E-01
   -.135E+03 -.266E-11 -.397E+02   0.137E+03 -.369E-12 0.370E+02   -.143E+01 0.000E+00 0.269E+01   0.999E-02 0.642E-13 0.158E-01
   0.595E+01 -.598E+01 0.117E+03   -.663E+01 0.543E+01 -.121E+03   0.678E+00 0.513E+00 0.412E+01   0.464E-02 -.712E-02 -.415E-01
   0.595E+01 0.598E+01 0.117E+03   -.663E+01 -.543E+01 -.121E+03   0.678E+00 -.513E+00 0.412E+01   0.464E-02 0.712E-02 -.415E-01
   -.122E+03 0.272E-11 0.872E+02   0.121E+03 -.101E-12 -.898E+02   0.108E+01 0.000E+00 0.235E+01   0.303E-01 -.126E-12 -.244E-01
   0.142E+03 -.595E-12 0.124E+04   -.139E+03 -.185E-11 -.124E+04   -.334E+01 0.000E+00 -.365E+01   0.942E-01 -.820E-12 -.101E-02
   -.143E+03 -.109E+03 0.974E+03   0.142E+03 0.108E+03 -.975E+03   0.241E+00 0.100E+01 0.654E+00   0.938E-01 -.833E-01 0.297E-01
   -.143E+03 0.109E+03 0.974E+03   0.142E+03 -.108E+03 -.975E+03   0.241E+00 -.100E+01 0.654E+00   0.938E-01 0.833E-01 0.297E-01
   0.156E+02 -.159E+02 0.952E+02   -.156E+02 0.159E+02 -.973E+02   0.203E-01 -.311E-01 0.202E+01   0.708E-04 -.684E-03 0.115E-01
   0.156E+02 0.159E+02 0.952E+02   -.156E+02 -.159E+02 -.973E+02   0.203E-01 0.311E-01 0.202E+01   0.708E-04 0.684E-03 0.115E-01
   0.130E+02 0.189E+02 -.187E+03   -.134E+02 -.180E+02 0.187E+03   0.504E+00 -.899E+00 0.715E-01   -.110E-02 -.102E-01 0.222E-02
   0.130E+02 -.189E+02 -.187E+03   -.134E+02 0.180E+02 0.187E+03   0.504E+00 0.899E+00 0.715E-01   -.110E-02 0.102E-01 0.222E-02
   -.103E+02 0.737E-12 -.228E+03   0.987E+01 0.139E-14 0.227E+03   0.595E+00 0.000E+00 0.652E+00   0.112E-02 0.966E-13 -.112E-02
   0.957E+01 -.655E-12 -.246E+03   -.905E+01 -.896E-14 0.242E+03   -.510E+00 0.000E+00 0.325E+01   -.143E-02 0.897E-13 0.152E-02
   0.187E+02 -.800E+01 -.157E+03   -.182E+02 0.828E+01 0.157E+03   -.541E+00 -.450E+00 -.470E-01   0.923E-03 -.879E-02 0.313E-02
   0.187E+02 0.800E+01 -.157E+03   -.182E+02 -.828E+01 0.157E+03   -.541E+00 0.450E+00 -.470E-01   0.923E-03 0.879E-02 0.313E-02
   -.299E+02 0.510E+02 -.305E+03   0.316E+02 -.488E+02 0.299E+03   -.183E+01 -.224E+01 0.632E+01   -.672E-02 -.148E-01 0.348E-02
   -.299E+02 -.510E+02 -.305E+03   0.316E+02 0.488E+02 0.299E+03   -.183E+01 0.224E+01 0.632E+01   -.672E-02 0.148E-01 0.348E-02
   0.296E-01 0.395E+02 -.376E+03   0.832E-01 -.365E+02 0.376E+03   -.112E+00 -.276E+01 0.120E+00   -.118E-02 -.209E-01 0.509E-02
   0.296E-01 -.395E+02 -.376E+03   0.832E-01 0.365E+02 0.376E+03   -.112E+00 0.276E+01 0.120E+00   -.118E-02 0.209E-01 0.509E-02
   0.470E+02 0.296E+02 0.736E+03   -.476E+02 -.279E+02 -.740E+03   0.752E+00 -.226E+01 0.417E+01   -.337E-02 -.127E-01 0.693E-01
   0.470E+02 -.296E+02 0.736E+03   -.476E+02 0.279E+02 -.740E+03   0.752E+00 0.226E+01 0.417E+01   -.337E-02 0.127E-01 0.693E-01
   -.464E+02 0.576E+02 0.634E+03   0.474E+02 -.571E+02 -.639E+03   -.652E+00 -.404E+00 0.453E+01   0.204E-01 -.291E-02 -.108E+00
   -.464E+02 -.576E+02 0.634E+03   0.474E+02 0.571E+02 -.639E+03   -.652E+00 0.404E+00 0.453E+01   0.204E-01 0.291E-02 -.108E+00
   0.133E+03 -.125E-11 -.551E+02   -.134E+03 -.150E-12 0.544E+02   0.483E+00 0.000E+00 0.691E+00   -.368E-02 0.413E-14 0.914E-02
   0.867E+02 -.463E-11 -.801E+03   -.876E+02 0.103E-13 0.801E+03   0.881E+00 0.000E+00 -.246E+00   0.290E-01 0.655E-12 -.239E-02
   0.640E+02 -.883E+02 -.285E+03   -.644E+02 0.892E+02 0.283E+03   0.308E+00 -.838E+00 0.141E+01   0.291E-02 0.279E-02 0.204E-01
   0.640E+02 0.883E+02 -.285E+03   -.644E+02 -.892E+02 0.283E+03   0.308E+00 0.838E+00 0.141E+01   0.291E-02 -.279E-02 0.204E-01
   0.878E+02 0.881E-13 0.193E+03   -.911E+02 -.298E-12 -.197E+03   0.307E+01 0.000E+00 0.440E+01   -.561E-01 0.581E-13 -.259E-01
   0.721E+02 0.763E-12 0.692E+03   -.728E+02 -.435E-12 -.693E+03   0.807E+00 0.000E+00 0.947E+00   -.118E-01 -.946E-12 -.182E-01
   -.387E+02 -.691E+02 0.280E+03   0.383E+02 0.690E+02 -.281E+03   0.421E+00 0.525E-01 0.711E+00   -.438E-02 0.145E-01 -.223E-01
   -.387E+02 0.691E+02 0.280E+03   0.383E+02 -.690E+02 -.281E+03   0.421E+00 -.525E-01 0.711E+00   -.438E-02 -.145E-01 -.223E-01
   0.132E+02 -.768E+02 -.888E+03   -.141E+02 0.960E+02 0.928E+03   0.103E+01 -.191E+02 -.405E+02   -.851E-03 -.316E-01 0.193E-02
   0.132E+02 0.768E+02 -.888E+03   -.141E+02 -.960E+02 0.928E+03   0.103E+01 0.191E+02 -.405E+02   -.851E-03 0.316E-01 0.193E-02
   -.751E+02 0.313E+03 -.470E+03   0.811E+02 -.349E+03 0.479E+03   -.595E+01 0.358E+02 -.880E+01   -.105E-01 -.107E-01 -.326E-01
   -.751E+02 -.313E+03 -.470E+03   0.811E+02 0.349E+03 0.479E+03   -.595E+01 -.358E+02 -.880E+01   -.105E-01 0.107E-01 -.326E-01
   0.215E+03 0.501E+02 -.176E+03   -.254E+03 -.503E+02 0.160E+03   0.388E+02 0.129E+00 0.164E+02   0.296E-01 0.684E-02 0.178E-01
   0.215E+03 -.501E+02 -.176E+03   -.254E+03 0.503E+02 0.160E+03   0.388E+02 -.129E+00 0.164E+02   0.296E-01 -.684E-02 0.178E-01
   -.682E+02 -.100E+03 -.701E+03   0.756E+02 0.118E+03 0.729E+03   -.724E+01 -.182E+02 -.283E+02   -.517E-02 -.144E-01 0.141E-01
   -.682E+02 0.100E+03 -.701E+03   0.756E+02 -.118E+03 0.729E+03   -.724E+01 0.182E+02 -.283E+02   -.517E-02 0.144E-01 0.141E-01
   -.143E+03 0.229E+03 -.476E+03   0.162E+03 -.263E+03 0.477E+03   -.192E+02 0.337E+02 -.132E+01   0.153E-02 0.917E-02 -.175E-01
   -.143E+03 -.229E+03 -.476E+03   0.162E+03 0.263E+03 0.477E+03   -.192E+02 -.337E+02 -.132E+01   0.153E-02 -.917E-02 -.175E-01
   0.255E+03 0.260E+02 -.165E+03   -.293E+03 -.298E+02 0.139E+03   0.383E+02 0.382E+01 0.260E+02   -.145E-01 -.261E-02 0.105E-01
   0.255E+03 -.260E+02 -.165E+03   -.293E+03 0.298E+02 0.139E+03   0.383E+02 -.382E+01 0.260E+02   -.145E-01 0.261E-02 0.105E-01
   -.181E+03 -.561E+02 0.765E+02   0.209E+03 0.703E+02 -.119E+03   -.281E+02 -.141E+02 0.422E+02   -.368E-01 0.287E-01 0.730E-02
   -.181E+03 0.561E+02 0.765E+02   0.209E+03 -.703E+02 -.119E+03   -.281E+02 0.141E+02 0.422E+02   -.368E-01 -.287E-01 0.730E-02
   -.172E+03 -.435E+02 -.610E+02   0.202E+03 0.595E+02 0.277E+02   -.308E+02 -.160E+02 0.335E+02   -.505E-02 -.213E-01 0.659E-02
   -.172E+03 0.435E+02 -.610E+02   0.202E+03 -.595E+02 0.277E+02   -.308E+02 0.160E+02 0.335E+02   -.505E-02 0.213E-01 0.659E-02
   0.782E+02 0.319E-13 -.536E+03   -.560E+02 -.880E-14 0.545E+03   -.224E+02 0.000E+00 -.852E+01   -.221E-01 0.225E-12 -.161E-01
   0.352E+02 0.428E+02 -.365E+01   -.278E+02 -.392E+01 0.143E+02   -.737E+01 -.388E+02 -.106E+02   0.686E-02 -.188E-01 0.299E-01
   0.352E+02 -.428E+02 -.365E+01   -.278E+02 0.392E+01 0.143E+02   -.737E+01 0.388E+02 -.106E+02   0.686E-02 0.188E-01 0.299E-01
   -.771E+02 -.127E+02 -.741E+03   0.851E+02 -.773E+01 0.768E+03   -.800E+01 0.206E+02 -.271E+02   0.652E-02 -.446E-01 0.276E-03
   -.771E+02 0.127E+02 -.741E+03   0.851E+02 0.773E+01 0.768E+03   -.800E+01 -.206E+02 -.271E+02   0.652E-02 0.446E-01 0.276E-03
   -.278E+02 0.139E+03 -.699E+03   0.116E+02 -.114E+03 0.724E+03   0.163E+02 -.251E+02 -.249E+02   0.296E-01 -.172E-01 0.171E-01
   -.278E+02 -.139E+03 -.699E+03   0.116E+02 0.114E+03 0.724E+03   0.163E+02 0.251E+02 -.249E+02   0.296E-01 0.172E-01 0.171E-01
   -.117E+02 0.225E+02 0.141E+03   0.290E+01 -.141E+02 -.180E+03   0.877E+01 -.835E+01 0.392E+02   0.486E-02 -.658E-02 0.228E-01
   -.117E+02 -.225E+02 0.141E+03   0.290E+01 0.141E+02 -.180E+03   0.877E+01 0.835E+01 0.392E+02   0.486E-02 0.658E-02 0.228E-01
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 -----------------------------------------------------------------------------------------------
   -.324E+02 -.139E-10 -.213E+03   0.622E-12 -.186E-12 -.391E-11   0.322E+02 0.000E+00 0.213E+03   0.124E+00 0.789E-11 -.456E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.40050      8.02780      1.37968        -0.045561      0.000000      0.030014
      4.34772      8.02780      5.35671         0.003212      0.000000      0.040782
      5.55288     12.88301      4.29176         0.068955     -0.009806      0.062831
      5.55288      3.17259      4.29176         0.068955      0.009806      0.062831
      1.10289      0.00000      4.73581         0.069824      0.000000     -0.190299
      2.05530      0.00000     -0.38706        -0.076505      0.000000      0.068585
      3.01587      5.58555      1.15241         0.001047     -0.015323     -0.025180
      3.01587     10.47005      1.15241         0.001047      0.015323     -0.025180
      9.52144     11.86517      2.75970        -0.026445      0.009674      0.007730
      9.52144      4.19043      2.75970        -0.026445     -0.009674      0.007730
      1.08922     11.82434      8.47506         0.035913      0.021745     -0.100006
      1.08922      4.23126      8.47506         0.035913     -0.021745     -0.100006
      7.61384      0.00000      9.22470         0.094500      0.000000      0.354699
      3.20111      8.02780      8.83922        -0.023632      0.000000     -0.047585
      5.25713     12.97621      8.07717         0.127132     -0.081984     -0.201544
      5.25713      3.07939      8.07717         0.127132      0.081984     -0.201544
      8.37249     13.56886      7.30959        -0.175098     -0.002531     -0.047830
      8.37249      2.48674      7.30959        -0.175098      0.002531     -0.047830
      3.49460     10.87223      7.57635         0.011350      0.166449     -0.110709
      3.49460      5.18337      7.57635         0.011350     -0.166449     -0.110709
      9.44316      5.61485      0.48741         0.141596     -0.531098      0.131821
      9.44316     10.44075      0.48741         0.141596      0.531098      0.131821
      4.41136      2.67398      1.30127         0.343668      0.086790     -0.042309
      4.41136     13.38162      1.30127         0.343668     -0.086790     -0.042309
      1.11560      8.02780      5.33462        -0.000222      0.000000      0.008767
      8.34238      8.02780      9.90036        -0.016342      0.000000      0.043292
      3.56009     14.38227      7.11332        -0.049225      0.001815      0.011953
      3.56009      1.67333      7.11332        -0.049225     -0.001815      0.011953
      6.58258      0.00000      4.76990        -0.160591      0.000000     -0.075448
     -0.22751      0.00000      1.94307         0.083033      0.000000     -0.020518
      5.61670      6.14738      3.52942         0.019548      0.007448     -0.020702
      5.61670      9.90822      3.52942         0.019548     -0.007448     -0.020702
      3.38709     11.58004      8.90074         0.069672      0.076899      0.001237
      3.38709      4.47556      8.90074         0.069672     -0.076899      0.001237
      8.82578     12.21098      7.83248         0.042717      0.050867      0.022375
      8.82578      3.84462      7.83248         0.042717     -0.050867      0.022375
      6.92526     13.48275      6.99950        -0.201223     -0.085503      0.141301
      6.92526      2.57285      6.99950        -0.201223      0.085503      0.141301
      8.54578     14.51971      8.49858         0.079972     -0.276217     -0.194400
      8.54578      1.53589      8.49858         0.079972      0.276217     -0.194400
      3.96180      9.47087      7.81795         0.014434     -0.194032     -0.087470
      3.96180      6.58473      7.81795         0.014434      0.194032     -0.087470
      2.12084     10.89539      6.99367         0.054934     -0.068840     -0.023430
      2.12084      5.16021      6.99367         0.054934      0.068840     -0.023430
      9.16243     14.01225      6.18909         0.157486      0.107301      0.031589
      9.16243      2.04335      6.18909         0.157486     -0.107301      0.031589
      4.50773     11.51521      6.72179        -0.039355      0.031491      0.197277
      4.50773      4.54039      6.72179        -0.039355     -0.031491      0.197277
      1.33504      8.02780      8.28323        -0.128103      0.000000      0.236449
      8.38664     10.87965      4.38250         0.072399      0.051992      0.046336
      8.38664      5.17595      4.38250         0.072399     -0.051992      0.046336
      1.45455     13.70332      9.08170        -0.047686      0.084239      0.059035
      1.45455      2.35228      9.08170        -0.047686     -0.084239      0.059035
      6.46312     11.37963      8.91103         0.107836     -0.094650     -0.079177
      6.46312      4.67597      8.91103         0.107836      0.094650     -0.079177
      1.58246     10.99007      3.91356        -0.037866      0.035120     -0.170323
      1.58246      5.06553      3.91356        -0.037866     -0.035120     -0.170323
      2.97904      8.02780      2.28212         0.030918      0.000000     -0.092116
      4.75901      3.82357      0.44349        -0.132349     -0.317646      0.155885
      4.75901     12.23203      0.44349        -0.132349      0.317646      0.155885
      0.13597      4.11943      0.72861        -0.064640      0.554722     -0.126538
      0.13597     11.93617      0.72861        -0.064640     -0.554722     -0.126538
      0.92113      6.21629     -0.30671        -0.248945     -0.049828      0.114555
      0.92113      9.83931     -0.30671        -0.248945      0.049828      0.114555
      8.10352      5.83293     -0.07179         0.219379      0.002052      0.044625
      8.10352     10.22267     -0.07179         0.219379     -0.002052      0.044625
      3.60827      1.66083      0.59796         0.048083      0.126787      0.159311
      3.60827     14.39477      0.59796         0.048083     -0.126787      0.159311
      5.65722      2.07442      1.90077        -0.256376      0.082664     -0.058258
      5.65722     13.98118      1.90077        -0.256376     -0.082664     -0.058258
      9.47557      6.14296      1.95217        -0.021677      0.001960     -0.221415
      9.47557      9.91264      1.95217        -0.021677     -0.001960     -0.221415
      3.58181      3.19322      2.51124        -0.017002     -0.086467     -0.091809
      3.58181     12.86238      2.51124        -0.017002      0.086467     -0.091809
      4.62648      8.02780     10.30973         0.189885      0.000000      0.036663
      6.36293      0.00000     10.73232        -0.043908      0.000000      0.436631
     -0.38143      0.00000     10.83905        -0.012890      0.000000      0.083667
      1.19801      2.51784      3.06786         0.309791      0.139654     -0.048079
      1.19801     13.53776      3.06786         0.309791     -0.139654     -0.048079
      5.53423     13.72971      9.92328         0.038146     -0.130137      0.202994
      5.53423      2.32589      9.92328         0.038146      0.130137      0.202994
      0.56252     10.61121     10.01087        -0.135098     -0.174256     -0.023039
      0.56252      5.44439     10.01087        -0.135098      0.174256     -0.023039
      8.01327      2.74935      2.77180        -0.369033      0.113034     -0.154447
      8.01327     13.30625      2.77180        -0.369033     -0.113034     -0.154447
      5.90133      0.00000      8.12880        -0.149244      0.000000     -0.079066
      1.19442      8.02780      7.26237        -0.013888      0.000000     -0.127911
      0.44347      8.02780      8.73094         0.137179      0.000000     -0.101960
      7.50390     10.54938      4.04668        -0.124697      0.017216     -0.047047
      7.50390      5.50622      4.04668        -0.124697     -0.017216     -0.047047
      8.88919     10.04955      4.49617         0.016164      0.024855      0.013691
      8.88919      6.00605      4.49617         0.016164     -0.024855      0.013691
      2.18475     14.07683      8.48733        -0.082322     -0.040286      0.085029
      2.18475      1.97877      8.48733        -0.082322      0.040286      0.085029
      0.62446     14.22928      8.92740         0.041549     -0.002078     -0.012948
      0.62446      1.82632      8.92740         0.041549      0.002078     -0.012948
      7.37883     11.50683      8.52977        -0.091507     -0.016645      0.046489
      7.37883      4.54877      8.52977        -0.091507      0.016645      0.046489
      6.19436     10.47752      8.65779        -0.027913      0.047785      0.002419
      6.19436      5.57808      8.65779        -0.027913     -0.047785      0.002419
      1.47082     10.11133      4.33100        -0.000704     -0.101592      0.071370
      1.47082      5.94427      4.33100        -0.000704      0.101592      0.071370
      2.03347     11.55604      4.55922         0.062662      0.018834      0.039793
      2.03347      4.49956      4.55922         0.062662     -0.018834      0.039793
      2.18847      8.02780      2.85120        -0.024088      0.000000      0.065687
      3.78570      8.02780      2.82969        -0.000546      0.000000     -0.028306
      4.54175      8.02780     11.28067         0.018253      0.000000      0.035740
      5.59881      8.02780     10.10672        -0.204128      0.000000      0.058030
      4.97331      0.00000      8.45820         0.285533      0.000000     -0.190988
     -0.58167      0.00000     11.79119         0.004074      0.000000     -0.134125
      6.56417      0.00000     11.68827        -0.172365      0.000000     -0.474721
      0.58970      0.00000     10.77303         0.002558      0.000000     -0.096105
      2.17398      2.75986      2.74912        -0.077879     -0.047643      0.138430
      2.17398     13.29574      2.74912        -0.077879      0.047643      0.138430
      0.90667      1.81646      2.43995        -0.073243     -0.072841      0.015265
      0.90667     14.23914      2.43995        -0.073243      0.072841      0.015265
      5.98009     13.06322     10.47939        -0.117700      0.107684     -0.090655
      5.98009      2.99238     10.47939        -0.117700     -0.107684     -0.090655
      5.77227     14.65182     10.29131         0.008506      0.054977      0.128237
      5.77227      1.40378     10.29131         0.008506     -0.054977      0.128237
     -0.07877      9.83596     10.01585         0.047332      0.111027     -0.073969
     -0.07877      6.21964     10.01585         0.047332     -0.111027     -0.073969
      1.16574     10.47240     10.75975         0.038316      0.032259      0.074079
      1.16574      5.58320     10.75975         0.038316     -0.032259      0.074079
      8.40347      1.86670      2.56886         0.021123     -0.110219      0.000307
      8.40347     14.18890      2.56886         0.021123      0.110219      0.000307
      7.16712      2.71376      2.20435         0.146939     -0.020552      0.133855
      7.16712     13.34184      2.20435         0.146939      0.020552      0.133855
      7.52107      0.00000      5.64536         0.171204      0.000000     -0.047704
      5.77740      0.00000      7.15318         0.124499      0.000000      0.030786
 -----------------------------------------------------------------------------------
    total drift:                               -0.001815     -0.000000      0.009952


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.2320476314 eV

  energy  without entropy=     -671.2015823629  energy(sigma->0) =     -671.21681500
 
 d Force = 0.1787984E-01[-0.164E-01, 0.521E-01]  d Energy = 0.1989436E-01-0.201E-02
 d Force =-0.3508357E+02[-0.327E+02,-0.375E+02]  d Ewald  =-0.3508094E+02-0.263E-02


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.5206110E-02  (-0.2175472E+01)
 number of electron     559.9999848 magnetization 
 augmentation part       34.6656165 magnetization 

  free energy =  -0.663031484772E+03  energy without entropy=  -0.663010537348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8705390E-01  (-0.9486820E-01)
 number of electron     559.9999849 magnetization 
 augmentation part       34.4759850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2978
  0.2978

  free energy =  -0.663118538675E+03  energy without entropy=  -0.663074855173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3337734E-01  (-0.6650038E-01)
 number of electron     559.9999848 magnetization 
 augmentation part       34.6807338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5192
  0.8425  0.1959

  free energy =  -0.663085161337E+03  energy without entropy=  -0.663071809276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3459747E-02  (-0.1274303E-02)
 number of electron     559.9999848 magnetization 
 augmentation part       34.6081917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4254
  0.8511  0.2352  0.1900

  free energy =  -0.663081701590E+03  energy without entropy=  -0.663046036449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4998183E-02  (-0.1963852E-02)
 number of electron     559.9999848 magnetization 
 augmentation part       34.6593878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  1.7353  0.9359  0.2351  0.1557

  free energy =  -0.663076703407E+03  energy without entropy=  -0.663055547836E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.6834767E-03  (-0.1554068E-02)
 number of electron     559.9999848 magnetization 
 augmentation part       34.6113487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8790
  2.2727  1.0231  0.6925  0.2500  0.1565

  free energy =  -0.663076019931E+03  energy without entropy=  -0.663040596519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1341267E-02  (-0.1247493E-02)
 number of electron     559.9999848 magnetization 
 augmentation part       34.6383883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9200
  2.3927  1.0014  1.0014  0.7185  0.2497  0.1563

  free energy =  -0.663074678663E+03  energy without entropy=  -0.663046177461E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.3436777E-05  (-0.4950523E-04)
 number of electron     559.9999848 magnetization 
 augmentation part       34.6383883 magnetization 

  free energy =  -0.663074675227E+03  energy without entropy=  -0.663043660851E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0911       2 -39.0790       3 -38.1517       4 -38.1517       5 -39.2691
       6 -37.6779       7 -36.8186       8 -36.8186       9 -41.4715      10 -41.4715
      11 -44.7471      12 -44.7471      13 -44.2302      14 -45.0619      15 -44.3816
      16 -44.3816      17 -99.7968      18 -99.7968      19-100.0747      20-100.0747
      21 -95.7385      22 -95.7385      23 -95.8430      24 -95.8430      25 -97.2133
      26 -98.4563      27 -97.9615      28 -97.9615      29 -99.1196      30 -95.9487
      31 -95.8119      32 -95.8119      33 -79.5637      34 -79.5637      35 -79.6413
      36 -79.6413      37 -79.4662      38 -79.4662      39 -79.6442      40 -79.6442
      41 -79.9895      42 -79.9895      43 -79.6635      44 -79.6635      45 -78.9475
      46 -78.9475      47 -79.5228      48 -79.5228      49 -80.0735      50 -77.9691
      51 -77.9691      52 -80.0249      53 -80.0249      54 -80.2646      55 -80.2646
      56 -78.4759      57 -78.4759      58 -77.8208      59 -75.2463      60 -75.2463
      61 -75.4844      62 -75.4844      63 -75.3144      64 -75.3144      65 -75.3213
      66 -75.3213      67 -75.4725      68 -75.4725      69 -75.5579      70 -75.5579
      71 -75.5667      72 -75.5667      73 -75.7418      74 -75.7418      75 -81.7533
      76 -79.0929      77 -81.1176      78 -77.1994      79 -77.1994      80 -80.2181
      81 -80.2181      82 -81.1699      83 -81.1699      84 -77.2719      85 -77.2719
      86 -80.4656      87 -42.4421      88 -43.4340      89 -41.0744      90 -41.0744
      91 -41.9315      92 -41.9315      93 -42.9625      94 -42.9625      95 -43.4761
      96 -43.4761      97 -43.4349      98 -43.4349      99 -44.1787     100 -44.1787
     101 -42.0962     102 -42.0962     103 -42.4243     104 -42.4243     105 -41.7567
     106 -41.8314     107 -45.4381     108 -44.9799     109 -44.0098     110 -45.0988
     111 -43.7686     112 -44.9533     113 -39.5158     114 -39.5158     115 -40.9798
     116 -40.9798     117 -44.2602     118 -44.2602     119 -42.9150     120 -42.9150
     121 -43.9998     122 -43.9998     123 -45.0798     124 -45.0798     125 -40.8699
     126 -40.8699     127 -40.1240     128 -40.1240     129 -42.7053     130 -43.8532
 
 
 
 E-fermi :  -1.6327     XC(G=0):  -4.1959     alpha+bet : -3.1975

 Fermi energy:        -1.6326622407

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9641      2.00000
      2     -31.8196      2.00000
      3     -30.8868      2.00000
      4     -30.8868      2.00000
      5     -30.3989      2.00000
      6     -29.8093      2.00000
      7     -29.5662      2.00000
      8     -29.5645      2.00000
      9     -28.5803      2.00000
     10     -28.5734      2.00000
     11     -28.1681      2.00000
     12     -28.1601      2.00000
     13     -26.2679      2.00000
     14     -25.7985      2.00000
     15     -25.7050      2.00000
     16     -25.6992      2.00000
     17     -25.1729      2.00000
     18     -24.9870      2.00000
     19     -24.9867      2.00000
     20     -24.7932      2.00000
     21     -24.7564      2.00000
     22     -24.6650      2.00000
     23     -24.6582      2.00000
     24     -24.5749      2.00000
     25     -24.5364      2.00000
     26     -24.4855      2.00000
     27     -24.3741      2.00000
     28     -24.3721      2.00000
     29     -24.1314      2.00000
     30     -24.1294      2.00000
     31     -24.0658      2.00000
     32     -24.0655      2.00000
     33     -24.0483      2.00000
     34     -24.0476      2.00000
     35     -24.0450      2.00000
     36     -24.0441      2.00000
     37     -23.9661      2.00000
     38     -23.9628      2.00000
     39     -23.9173      2.00000
     40     -23.8722      2.00000
     41     -23.1845      2.00000
     42     -23.1827      2.00000
     43     -23.0755      2.00000
     44     -22.6123      2.00000
     45     -22.6119      2.00000
     46     -22.5394      2.00000
     47     -21.9295      2.00000
     48     -21.9239      2.00000
     49     -21.7002      2.00000
     50     -21.6990      2.00000
     51     -20.1314      2.00000
     52     -20.1204      2.00000
     53     -20.0775      2.00000
     54     -20.0734      2.00000
     55     -20.0407      2.00000
     56     -20.0394      2.00000
     57     -19.9689      2.00000
     58     -19.9669      2.00000
     59     -19.8257      2.00000
     60     -19.8241      2.00000
     61     -19.5530      2.00000
     62     -19.5465      2.00000
     63     -19.2260      2.00000
     64     -17.9541      2.00000
     65     -17.7197      2.00000
     66     -17.5552      2.00000
     67     -16.7714      2.00000
     68     -15.7462      2.00000
     69     -15.7174      2.00000
     70     -15.6410      2.00000
     71     -15.5058      2.00000
     72     -15.4039      2.00000
     73     -15.3961      2.00000
     74     -15.2515      2.00000
     75     -15.0597      2.00000
     76     -15.0500      2.00000
     77     -14.5155      2.00000
     78     -14.4836      2.00000
     79     -14.3943      2.00000
     80     -14.3860      2.00000
     81     -14.3586      2.00000
     82     -14.3540      2.00000
     83     -14.2554      2.00000
     84     -14.1719      2.00000
     85     -14.0639      2.00000
     86     -14.0469      2.00000
     87     -13.9610      2.00000
     88     -13.9564      2.00000
     89     -13.9100      2.00000
     90     -13.8929      2.00000
     91     -13.6357      2.00000
     92     -13.5226      2.00000
     93     -13.4450      2.00000
     94     -13.3556      2.00000
     95     -13.3113      2.00000
     96     -13.2546      2.00000
     97     -13.1993      2.00000
     98     -13.1713      2.00000
     99     -13.1655      2.00000
    100     -13.1158      2.00000
    101     -13.0825      2.00000
    102     -13.0229      2.00000
    103     -13.0211      2.00000
    104     -13.0065      2.00000
    105     -12.8752      2.00000
    106     -12.8364      2.00000
    107     -12.6446      2.00000
    108     -12.5740      2.00000
    109     -12.4721      2.00000
    110     -12.4502      2.00000
    111     -12.0447      2.00000
    112     -11.9460      2.00000
    113     -11.7660      2.00000
    114     -11.6570      2.00000
    115     -11.6467      2.00000
    116     -11.5921      2.00000
    117     -11.5163      2.00000
    118     -11.4752      2.00000
    119     -11.3225      2.00000
    120     -11.2949      2.00000
    121     -11.2920      2.00000
    122     -11.1874      2.00000
    123     -11.1350      2.00000
    124     -10.9215      2.00000
    125     -10.8656      2.00000
    126     -10.8506      2.00000
    127     -10.6549      2.00000
    128     -10.5994      2.00000
    129     -10.5878      2.00000
    130     -10.5125      2.00000
    131     -10.4537      2.00000
    132     -10.3388      2.00000
    133     -10.2623      2.00000
    134     -10.2466      2.00000
    135     -10.2229      2.00000
    136     -10.2214      2.00000
    137     -10.1295      2.00000
    138      -9.8870      2.00000
    139      -9.7436      2.00000
    140      -9.6798      2.00000
    141      -9.6511      2.00000
    142      -9.6186      2.00000
    143      -9.6030      2.00000
    144      -9.5424      2.00000
    145      -9.3836      2.00000
    146      -9.3624      2.00000
    147      -9.3418      2.00000
    148      -9.2653      2.00000
    149      -9.1434      2.00000
    150      -9.0620      2.00000
    151      -9.0615      2.00000
    152      -8.8056      2.00000
    153      -8.6891      2.00000
    154      -8.6395      2.00000
    155      -8.6178      2.00000
    156      -8.5419      2.00000
    157      -8.4079      2.00000
    158      -8.3894      2.00000
    159      -8.2828      2.00000
    160      -8.2399      2.00000
    161      -8.2220      2.00000
    162      -8.0907      2.00000
    163      -8.0712      2.00000
    164      -8.0202      2.00000
    165      -7.9856      2.00000
    166      -7.9600      2.00000
    167      -7.9261      2.00000
    168      -7.9132      2.00000
    169      -7.9115      2.00000
    170      -7.8693      2.00000
    171      -7.8030      2.00000
    172      -7.7809      2.00000
    173      -7.7162      2.00000
    174      -7.6866      2.00000
    175      -7.6628      2.00000
    176      -7.6388      2.00000
    177      -7.5435      2.00000
    178      -7.4868      2.00000
    179      -7.4687      2.00000
    180      -7.3732      2.00000
    181      -7.3479      2.00000
    182      -7.3333      2.00000
    183      -7.2412      2.00000
    184      -7.2091      2.00000
    185      -7.1967      2.00000
    186      -7.1618      2.00000
    187      -7.1586      2.00000
    188      -7.0948      2.00000
    189      -7.0828      2.00000
    190      -7.0214      2.00000
    191      -7.0056      2.00000
    192      -6.9792      2.00000
    193      -6.9424      2.00000
    194      -6.9375      2.00000
    195      -6.9223      2.00000
    196      -6.7886      2.00000
    197      -6.7673      2.00000
    198      -6.7044      2.00000
    199      -6.6557      2.00000
    200      -6.6419      2.00000
    201      -6.5712      2.00000
    202      -6.5487      2.00000
    203      -6.5324      2.00000
    204      -6.4238      2.00000
    205      -6.3945      2.00000
    206      -6.3356      2.00000
    207      -6.3255      2.00000
    208      -6.3040      2.00000
    209      -6.2781      2.00000
    210      -6.2608      2.00000
    211      -6.2178      2.00000
    212      -6.1767      2.00000
    213      -6.1645      2.00000
    214      -6.1104      2.00000
    215      -6.1102      2.00000
    216      -6.0812      2.00000
    217      -5.9852      2.00000
    218      -5.9268      2.00000
    219      -5.9046      2.00000
    220      -5.8386      2.00000
    221      -5.7607      2.00000
    222      -5.7590      2.00000
    223      -5.7328      2.00000
    224      -5.6874      2.00000
    225      -5.6090      2.00000
    226      -5.5908      2.00000
    227      -5.4979      2.00000
    228      -5.4727      2.00000
    229      -5.1808      2.00000
    230      -5.1420      2.00000
    231      -5.0873      2.00000
    232      -4.9408      2.00000
    233      -4.9233      2.00000
    234      -4.9220      2.00000
    235      -4.8379      2.00000
    236      -4.8226      2.00000
    237      -4.6811      2.00000
    238      -4.5344      2.00000
    239      -4.4739      2.00000
    240      -4.4146      2.00000
    241      -4.4088      2.00000
    242      -4.1725      2.00000
    243      -4.1312      2.00000
    244      -4.1292      2.00000
    245      -4.0745      2.00000
    246      -4.0515      2.00000
    247      -3.9841      2.00000
    248      -3.8804      2.00000
    249      -3.8796      2.00000
    250      -3.8550      2.00000
    251      -3.8199      2.00000
    252      -3.8046      2.00000
    253      -3.7438      2.00000
    254      -3.7128      2.00000
    255      -3.6946      2.00000
    256      -3.6603      2.00000
    257      -3.6557      2.00000
    258      -3.6335      2.00000
    259      -3.6283      2.00000
    260      -3.5999      2.00000
    261      -3.5496      2.00000
    262      -3.5388      2.00000
    263      -3.5273      2.00000
    264      -3.5007      2.00000
    265      -3.4922      2.00000
    266      -3.4467      2.00000
    267      -3.3331      2.00000
    268      -3.2427      2.00000
    269      -2.1643      2.00000
    270      -2.1418      2.00000
    271      -2.1126      2.00000
    272      -2.0692      2.00000
    273      -1.9505      2.00000
    274      -1.9347      2.00000
    275      -1.8239      2.00000
    276      -1.7980      2.00000
    277      -1.7973      2.00000
    278      -1.7219      1.98838
    279      -1.7086      1.96821
    280      -1.6708      1.71908
    281      -1.6141      0.59946
    282      -0.8530      0.00000
    283      -0.2266      0.00000
    284       0.1563      0.00000
    285       0.2285      0.00000
    286       0.5621      0.00000
    287       0.6673      0.00000
    288       0.6881      0.00000
    289       0.8174      0.00000
    290       1.1448      0.00000
    291       1.1580      0.00000
    292       1.4430      0.00000
    293       1.6019      0.00000
    294       1.6170      0.00000
    295       1.7069      0.00000
    296       1.8262      0.00000
    297       1.9505      0.00000
    298       2.0206      0.00000
    299       2.0654      0.00000
    300       2.2054      0.00000
    301       2.2676      0.00000
    302       2.3362      0.00000
    303       2.3462      0.00000
    304       2.3706      0.00000
    305       2.4995      0.00000
    306       2.5218      0.00000
    307       2.5698      0.00000
    308       2.6304      0.00000
    309       2.6797      0.00000
    310       2.7204      0.00000
    311       2.7806      0.00000
    312       2.8003      0.00000
    313       2.9210      0.00000
    314       2.9224      0.00000
    315       2.9800      0.00000
    316       3.0274      0.00000
    317       3.0534      0.00000
    318       3.0830      0.00000
    319       3.0898      0.00000
    320       3.1219      0.00000
    321       3.1733      0.00000
    322       3.1856      0.00000
    323       3.2230      0.00000
    324       3.2593      0.00000
    325       3.3425      0.00000
    326       3.3523      0.00000
    327       3.4312      0.00000
    328       3.4482      0.00000
    329       3.4951      0.00000
    330       3.5233      0.00000
    331       3.5561      0.00000
    332       3.6022      0.00000
    333       3.6131      0.00000
    334       3.6582      0.00000
    335       3.6842      0.00000
    336       3.7473      0.00000
    337       3.7579      0.00000
    338       3.8022      0.00000
    339       3.8529      0.00000
    340       3.8798      0.00000
    341       3.8896      0.00000
    342       3.9116      0.00000
    343       3.9381      0.00000
    344       3.9609      0.00000
    345       4.0394      0.00000
    346       4.0429      0.00000
    347       4.0962      0.00000
    348       4.1404      0.00000
    349       4.1776      0.00000
    350       4.1927      0.00000
    351       4.2238      0.00000
    352       4.2850      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9641      2.00000
      2     -31.8196      2.00000
      3     -30.8868      2.00000
      4     -30.8868      2.00000
      5     -30.3989      2.00000
      6     -29.8093      2.00000
      7     -29.5662      2.00000
      8     -29.5645      2.00000
      9     -28.5802      2.00000
     10     -28.5733      2.00000
     11     -28.1682      2.00000
     12     -28.1602      2.00000
     13     -26.2679      2.00000
     14     -25.7985      2.00000
     15     -25.7050      2.00000
     16     -25.6992      2.00000
     17     -25.1730      2.00000
     18     -24.9873      2.00000
     19     -24.9870      2.00000
     20     -24.7928      2.00000
     21     -24.7560      2.00000
     22     -24.6667      2.00000
     23     -24.6593      2.00000
     24     -24.5730      2.00000
     25     -24.5351      2.00000
     26     -24.4852      2.00000
     27     -24.3733      2.00000
     28     -24.3715      2.00000
     29     -24.1311      2.00000
     30     -24.1291      2.00000
     31     -24.0689      2.00000
     32     -24.0687      2.00000
     33     -24.0483      2.00000
     34     -24.0475      2.00000
     35     -24.0414      2.00000
     36     -24.0406      2.00000
     37     -23.9679      2.00000
     38     -23.9646      2.00000
     39     -23.9169      2.00000
     40     -23.8720      2.00000
     41     -23.1845      2.00000
     42     -23.1827      2.00000
     43     -23.0755      2.00000
     44     -22.6124      2.00000
     45     -22.6118      2.00000
     46     -22.5393      2.00000
     47     -21.9472      2.00000
     48     -21.9416      2.00000
     49     -21.6793      2.00000
     50     -21.6783      2.00000
     51     -20.1307      2.00000
     52     -20.1197      2.00000
     53     -20.0775      2.00000
     54     -20.0736      2.00000
     55     -20.0404      2.00000
     56     -20.0390      2.00000
     57     -19.9677      2.00000
     58     -19.9658      2.00000
     59     -19.8323      2.00000
     60     -19.8305      2.00000
     61     -19.5530      2.00000
     62     -19.5466      2.00000
     63     -19.2260      2.00000
     64     -17.9540      2.00000
     65     -17.7206      2.00000
     66     -17.5559      2.00000
     67     -16.7712      2.00000
     68     -15.7469      2.00000
     69     -15.7171      2.00000
     70     -15.6409      2.00000
     71     -15.5056      2.00000
     72     -15.4042      2.00000
     73     -15.3966      2.00000
     74     -15.2516      2.00000
     75     -15.0597      2.00000
     76     -15.0487      2.00000
     77     -14.5077      2.00000
     78     -14.4798      2.00000
     79     -14.3919      2.00000
     80     -14.3841      2.00000
     81     -14.3595      2.00000
     82     -14.3562      2.00000
     83     -14.2586      2.00000
     84     -14.1673      2.00000
     85     -14.0549      2.00000
     86     -14.0491      2.00000
     87     -13.9713      2.00000
     88     -13.9608      2.00000
     89     -13.9099      2.00000
     90     -13.8932      2.00000
     91     -13.6366      2.00000
     92     -13.5243      2.00000
     93     -13.4452      2.00000
     94     -13.3561      2.00000
     95     -13.3117      2.00000
     96     -13.2539      2.00000
     97     -13.1994      2.00000
     98     -13.1708      2.00000
     99     -13.1655      2.00000
    100     -13.1163      2.00000
    101     -13.0823      2.00000
    102     -13.0228      2.00000
    103     -13.0214      2.00000
    104     -13.0039      2.00000
    105     -12.8539      2.00000
    106     -12.8131      2.00000
    107     -12.6420      2.00000
    108     -12.6023      2.00000
    109     -12.4729      2.00000
    110     -12.4595      2.00000
    111     -12.0149      2.00000
    112     -11.9924      2.00000
    113     -11.7558      2.00000
    114     -11.7013      2.00000
    115     -11.6936      2.00000
    116     -11.5885      2.00000
    117     -11.4951      2.00000
    118     -11.4619      2.00000
    119     -11.3199      2.00000
    120     -11.2859      2.00000
    121     -11.2738      2.00000
    122     -11.1799      2.00000
    123     -11.1324      2.00000
    124     -10.9300      2.00000
    125     -10.8812      2.00000
    126     -10.8661      2.00000
    127     -10.6486      2.00000
    128     -10.5914      2.00000
    129     -10.5784      2.00000
    130     -10.3387      2.00000
    131     -10.3240      2.00000
    132     -10.3153      2.00000
    133     -10.2623      2.00000
    134     -10.2618      2.00000
    135     -10.2067      2.00000
    136     -10.2023      2.00000
    137     -10.1235      2.00000
    138      -9.9569      2.00000
    139      -9.8883      2.00000
    140      -9.8171      2.00000
    141      -9.7352      2.00000
    142      -9.6763      2.00000
    143      -9.6680      2.00000
    144      -9.6473      2.00000
    145      -9.5905      2.00000
    146      -9.4670      2.00000
    147      -9.3252      2.00000
    148      -8.9916      2.00000
    149      -8.9775      2.00000
    150      -8.8791      2.00000
    151      -8.8490      2.00000
    152      -8.8279      2.00000
    153      -8.7764      2.00000
    154      -8.6136      2.00000
    155      -8.5404      2.00000
    156      -8.4979      2.00000
    157      -8.4023      2.00000
    158      -8.3894      2.00000
    159      -8.3280      2.00000
    160      -8.2444      2.00000
    161      -8.2013      2.00000
    162      -8.1575      2.00000
    163      -8.1267      2.00000
    164      -8.0715      2.00000
    165      -8.0484      2.00000
    166      -8.0319      2.00000
    167      -7.9479      2.00000
    168      -7.9273      2.00000
    169      -7.8743      2.00000
    170      -7.8526      2.00000
    171      -7.8254      2.00000
    172      -7.7301      2.00000
    173      -7.7118      2.00000
    174      -7.6645      2.00000
    175      -7.6395      2.00000
    176      -7.6207      2.00000
    177      -7.5735      2.00000
    178      -7.4376      2.00000
    179      -7.4203      2.00000
    180      -7.3898      2.00000
    181      -7.3746      2.00000
    182      -7.3419      2.00000
    183      -7.2229      2.00000
    184      -7.1949      2.00000
    185      -7.1846      2.00000
    186      -7.1839      2.00000
    187      -7.1570      2.00000
    188      -7.1261      2.00000
    189      -7.0941      2.00000
    190      -7.0165      2.00000
    191      -7.0047      2.00000
    192      -6.9798      2.00000
    193      -6.9703      2.00000
    194      -6.9698      2.00000
    195      -6.9359      2.00000
    196      -6.7840      2.00000
    197      -6.7675      2.00000
    198      -6.7027      2.00000
    199      -6.6844      2.00000
    200      -6.6757      2.00000
    201      -6.5598      2.00000
    202      -6.5505      2.00000
    203      -6.5327      2.00000
    204      -6.3680      2.00000
    205      -6.3563      2.00000
    206      -6.3358      2.00000
    207      -6.3320      2.00000
    208      -6.3106      2.00000
    209      -6.2858      2.00000
    210      -6.2453      2.00000
    211      -6.2298      2.00000
    212      -6.1758      2.00000
    213      -6.1370      2.00000
    214      -6.1108      2.00000
    215      -6.0884      2.00000
    216      -6.0852      2.00000
    217      -5.9847      2.00000
    218      -5.9247      2.00000
    219      -5.8624      2.00000
    220      -5.8201      2.00000
    221      -5.8079      2.00000
    222      -5.7680      2.00000
    223      -5.7314      2.00000
    224      -5.7016      2.00000
    225      -5.6076      2.00000
    226      -5.5991      2.00000
    227      -5.4667      2.00000
    228      -5.4498      2.00000
    229      -5.1869      2.00000
    230      -5.1415      2.00000
    231      -5.0856      2.00000
    232      -4.9463      2.00000
    233      -4.9203      2.00000
    234      -4.9184      2.00000
    235      -4.8341      2.00000
    236      -4.8220      2.00000
    237      -4.6932      2.00000
    238      -4.5608      2.00000
    239      -4.5285      2.00000
    240      -4.4421      2.00000
    241      -4.3963      2.00000
    242      -4.1774      2.00000
    243      -4.1605      2.00000
    244      -4.0908      2.00000
    245      -4.0338      2.00000
    246      -4.0336      2.00000
    247      -3.9859      2.00000
    248      -3.9178      2.00000
    249      -3.9021      2.00000
    250      -3.8613      2.00000
    251      -3.8009      2.00000
    252      -3.7740      2.00000
    253      -3.7680      2.00000
    254      -3.7264      2.00000
    255      -3.7043      2.00000
    256      -3.6906      2.00000
    257      -3.6579      2.00000
    258      -3.6330      2.00000
    259      -3.6224      2.00000
    260      -3.5939      2.00000
    261      -3.5613      2.00000
    262      -3.5478      2.00000
    263      -3.5201      2.00000
    264      -3.5136      2.00000
    265      -3.4927      2.00000
    266      -3.4465      2.00000
    267      -3.3376      2.00000
    268      -3.2437      2.00000
    269      -2.1501      2.00000
    270      -2.1421      2.00000
    271      -2.1005      2.00000
    272      -2.0724      2.00000
    273      -1.9406      2.00000
    274      -1.9233      2.00000
    275      -1.8246      2.00000
    276      -1.8066      2.00000
    277      -1.7978      2.00000
    278      -1.7221      1.98858
    279      -1.7096      1.97043
    280      -1.6747      1.76588
    281      -1.3769      0.00000
    282      -0.7585      0.00000
    283      -0.3888      0.00000
    284      -0.0761      0.00000
    285       0.0291      0.00000
    286       0.4067      0.00000
    287       0.6680      0.00000
    288       0.8430      0.00000
    289       1.0286      0.00000
    290       1.2292      0.00000
    291       1.2999      0.00000
    292       1.4478      0.00000
    293       1.5573      0.00000
    294       1.6417      0.00000
    295       1.7515      0.00000
    296       1.7613      0.00000
    297       1.9286      0.00000
    298       1.9842      0.00000
    299       2.1792      0.00000
    300       2.2183      0.00000
    301       2.2827      0.00000
    302       2.3621      0.00000
    303       2.4290      0.00000
    304       2.4981      0.00000
    305       2.5091      0.00000
    306       2.5739      0.00000
    307       2.6657      0.00000
    308       2.6815      0.00000
    309       2.7123      0.00000
    310       2.7728      0.00000
    311       2.8025      0.00000
    312       2.8074      0.00000
    313       2.9197      0.00000
    314       2.9288      0.00000
    315       2.9760      0.00000
    316       3.0038      0.00000
    317       3.0196      0.00000
    318       3.0630      0.00000
    319       3.0992      0.00000
    320       3.1094      0.00000
    321       3.1674      0.00000
    322       3.2032      0.00000
    323       3.2473      0.00000
    324       3.3035      0.00000
    325       3.3124      0.00000
    326       3.3711      0.00000
    327       3.3929      0.00000
    328       3.3961      0.00000
    329       3.4653      0.00000
    330       3.5501      0.00000
    331       3.5548      0.00000
    332       3.5581      0.00000
    333       3.5955      0.00000
    334       3.6127      0.00000
    335       3.6446      0.00000
    336       3.6732      0.00000
    337       3.6861      0.00000
    338       3.7162      0.00000
    339       3.7630      0.00000
    340       3.8631      0.00000
    341       3.8817      0.00000
    342       3.8854      0.00000
    343       3.9337      0.00000
    344       3.9422      0.00000
    345       3.9597      0.00000
    346       4.0064      0.00000
    347       4.0544      0.00000
    348       4.0778      0.00000
    349       4.0819      0.00000
    350       4.1217      0.00000
    351       4.1358      0.00000
    352       4.2540      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.659  -0.240   0.000  -0.002   0.004   0.000  -0.002   0.003
 -0.240  -1.902   0.000  -0.002   0.006   0.000  -0.002   0.006
  0.000   0.000 -17.198   0.000  -0.000 -16.936   0.000  -0.000
 -0.002  -0.002   0.000 -17.212  -0.003   0.000 -16.949  -0.003
  0.004   0.006  -0.000  -0.003 -17.214  -0.000  -0.003 -16.951
  0.000   0.000 -16.936   0.000  -0.000 -16.671   0.000  -0.000
 -0.002  -0.002   0.000 -16.949  -0.003   0.000 -16.683  -0.003
  0.003   0.006  -0.000  -0.003 -16.951  -0.000  -0.003 -16.685
 -0.000  -0.000   0.005  -0.000   0.000   0.004  -0.000   0.000
  0.000   0.000  -0.002   0.000  -0.000  -0.002   0.000  -0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.003
 -0.003  -0.001  -0.000   0.005  -0.001  -0.000   0.004  -0.001
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.038   0.086   0.000   0.038  -0.088   0.000   0.000   0.002   0.002   0.004
 -0.006   0.210   0.000   0.074  -0.252   0.000  -0.053   0.199   0.000   0.000  -0.009  -0.010  -0.013
  0.000   0.000   3.889   0.000   0.000  -1.789   0.000   0.000  -0.082   0.058   0.000   0.000   0.000
 -0.038   0.074   0.000   2.841  -0.337   0.000  -0.897   0.294   0.000   0.000   0.011  -0.027  -0.043
  0.086  -0.252   0.000  -0.337   2.794   0.000   0.294  -0.869   0.000   0.000   0.037  -0.023  -0.009
  0.000   0.000  -1.789   0.000   0.000   1.704   0.000   0.000   0.066  -0.048   0.000   0.000   0.000
  0.038  -0.053   0.000  -0.897   0.294   0.000   0.963  -0.253   0.000   0.000  -0.005   0.017   0.037
 -0.088   0.199   0.000   0.294  -0.869   0.000  -0.253   0.952   0.000   0.000  -0.028   0.022  -0.000
  0.000   0.000  -0.082   0.000   0.000   0.066   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.058   0.000   0.000  -0.048   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.011   0.037   0.000  -0.005  -0.028   0.000   0.000   0.002  -0.001   0.000
  0.002  -0.010   0.000  -0.027  -0.023   0.000   0.017   0.022   0.000   0.000  -0.001   0.004   0.002
  0.004  -0.013   0.000  -0.043  -0.009   0.000   0.037  -0.000   0.000   0.000   0.000   0.002   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196583
  Edisp (eV):   -8.19520

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88942.04484 88260.75975-99633.89316     0.00000    -0.00000   424.78496
  Hartree 98150.60401 98055.14072-86233.98230    -0.00000    -0.00000   262.99603
  E(xc)   -2501.34674 -2505.08868 -2506.80247     0.00000    -0.00000     0.81815
  Local  ************************178137.51431    -0.00000     0.00000  -636.71644
  n-local  -661.49989  -678.94892  -682.46428     0.00000    -0.00001    -2.70405
  augment   151.30178   159.47982   160.75388     0.00000    -0.00000    -2.21996
  Kinetic 10098.42469 10291.52349 10289.99160     0.00001     0.00002   -47.58276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.30059    -8.06280    -6.64197     0.00000    -0.00000     0.15199
  -------------------------------------------------------------------------------------
  Total      -9.64451     5.72599    -6.87646     0.00000     0.00000    -0.47209
  in kB      -4.19384     2.48990    -2.99018     0.00000     0.00000    -0.20529
  external pressure =       -1.56 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.218E+03 0.433E-11 0.800E+03   -.215E+03 0.298E-12 -.801E+03   -.223E+01 0.000E+00 0.916E+00   -.146E-01 -.881E-12 -.153E-01
   -.135E+03 0.408E-11 -.400E+02   0.137E+03 -.223E-11 0.373E+02   -.143E+01 0.000E+00 0.270E+01   0.924E-02 -.801E-12 -.609E-01
   0.546E+01 -.397E+01 0.117E+03   -.618E+01 0.344E+01 -.121E+03   0.705E+00 0.487E+00 0.412E+01   0.102E-01 0.606E-02 -.725E-01
   0.546E+01 0.397E+01 0.117E+03   -.618E+01 -.344E+01 -.121E+03   0.705E+00 -.487E+00 0.412E+01   0.102E-01 -.606E-02 -.725E-01
   -.122E+03 -.751E-12 0.881E+02   0.121E+03 -.123E-11 -.906E+02   0.110E+01 0.000E+00 0.233E+01   0.939E-02 0.626E-12 -.639E-01
   0.142E+03 0.708E-13 0.124E+04   -.139E+03 -.761E-12 -.124E+04   -.334E+01 0.000E+00 -.369E+01   0.432E-01 0.329E-12 0.146E-01
   -.143E+03 -.109E+03 0.974E+03   0.143E+03 0.108E+03 -.975E+03   0.227E+00 0.100E+01 0.645E+00   0.286E-01 -.491E-01 -.128E-01
   -.143E+03 0.109E+03 0.974E+03   0.143E+03 -.108E+03 -.975E+03   0.227E+00 -.100E+01 0.645E+00   0.286E-01 0.491E-01 -.128E-01
   0.159E+02 -.158E+02 0.952E+02   -.159E+02 0.158E+02 -.973E+02   0.783E-02 -.222E-01 0.201E+01   -.801E-03 0.169E-02 -.712E-02
   0.159E+02 0.158E+02 0.952E+02   -.159E+02 -.158E+02 -.973E+02   0.783E-02 0.222E-01 0.201E+01   -.801E-03 -.169E-02 -.712E-02
   0.129E+02 0.194E+02 -.187E+03   -.133E+02 -.184E+02 0.187E+03   0.509E+00 -.920E+00 0.801E-01   -.239E-02 0.403E-02 -.102E-01
   0.129E+02 -.194E+02 -.187E+03   -.133E+02 0.184E+02 0.187E+03   0.509E+00 0.920E+00 0.801E-01   -.239E-02 -.403E-02 -.102E-01
   -.102E+02 0.162E-12 -.228E+03   0.977E+01 -.994E-13 0.228E+03   0.583E+00 0.000E+00 0.656E+00   0.923E-03 0.498E-12 -.528E-02
   0.943E+01 -.209E-12 -.245E+03   -.892E+01 0.141E-12 0.242E+03   -.509E+00 0.000E+00 0.326E+01   -.674E-03 -.272E-12 -.155E-01
   0.189E+02 -.737E+01 -.157E+03   -.184E+02 0.768E+01 0.157E+03   -.553E+00 -.491E+00 -.926E-01   0.170E-02 0.131E-02 -.806E-02
   0.189E+02 0.737E+01 -.157E+03   -.184E+02 -.768E+01 0.157E+03   -.553E+00 0.491E+00 -.926E-01   0.170E-02 -.131E-02 -.806E-02
   -.314E+02 0.513E+02 -.304E+03   0.330E+02 -.491E+02 0.298E+03   -.166E+01 -.226E+01 0.615E+01   -.374E-02 0.122E-02 -.245E-01
   -.314E+02 -.513E+02 -.304E+03   0.330E+02 0.491E+02 0.298E+03   -.166E+01 0.226E+01 0.615E+01   -.374E-02 -.122E-02 -.245E-01
   0.202E+00 0.401E+02 -.376E+03   -.614E-01 -.371E+02 0.376E+03   -.161E+00 -.285E+01 0.117E+00   0.217E-02 0.151E-01 -.445E-01
   0.202E+00 -.401E+02 -.376E+03   -.614E-01 0.371E+02 0.376E+03   -.161E+00 0.285E+01 0.117E+00   0.217E-02 -.151E-01 -.445E-01
   0.472E+02 0.292E+02 0.736E+03   -.478E+02 -.274E+02 -.740E+03   0.712E+00 -.213E+01 0.410E+01   -.415E-02 -.148E-01 0.264E-02
   0.472E+02 -.292E+02 0.736E+03   -.478E+02 0.274E+02 -.740E+03   0.712E+00 0.213E+01 0.410E+01   -.415E-02 0.148E-01 0.264E-02
   -.466E+02 0.573E+02 0.633E+03   0.476E+02 -.568E+02 -.638E+03   -.755E+00 -.427E+00 0.467E+01   0.139E-01 -.103E-01 -.641E-01
   -.466E+02 -.573E+02 0.633E+03   0.476E+02 0.568E+02 -.638E+03   -.755E+00 0.427E+00 0.467E+01   0.139E-01 0.103E-01 -.641E-01
   0.133E+03 -.229E-12 -.545E+02   -.134E+03 0.950E-12 0.539E+02   0.467E+00 0.000E+00 0.745E+00   -.493E-02 -.233E-12 -.483E-01
   0.879E+02 0.272E-11 -.802E+03   -.888E+02 0.264E-12 0.802E+03   0.865E+00 0.000E+00 -.269E+00   0.668E-02 -.186E-11 -.250E-01
   0.647E+02 -.873E+02 -.286E+03   -.651E+02 0.882E+02 0.285E+03   0.292E+00 -.878E+00 0.139E+01   0.186E-02 0.855E-02 -.217E-01
   0.647E+02 0.873E+02 -.286E+03   -.651E+02 -.882E+02 0.285E+03   0.292E+00 0.878E+00 0.139E+01   0.186E-02 -.855E-02 -.217E-01
   0.882E+02 -.204E-11 0.192E+03   -.915E+02 -.160E-11 -.196E+03   0.328E+01 0.000E+00 0.441E+01   -.246E-01 0.538E-12 -.549E-01
   0.726E+02 -.188E-13 0.692E+03   -.733E+02 -.101E-11 -.693E+03   0.811E+00 0.000E+00 0.935E+00   -.105E-01 0.196E-12 -.278E-01
   -.391E+02 -.684E+02 0.281E+03   0.387E+02 0.684E+02 -.282E+03   0.436E+00 0.391E-01 0.738E+00   0.120E-02 0.555E-03 -.476E-01
   -.391E+02 0.684E+02 0.281E+03   0.387E+02 -.684E+02 -.282E+03   0.436E+00 -.391E-01 0.738E+00   0.120E-02 -.555E-03 -.476E-01
   0.128E+02 -.757E+02 -.888E+03   -.138E+02 0.948E+02 0.929E+03   0.109E+01 -.190E+02 -.406E+02   0.552E-02 0.206E-01 -.301E-01
   0.128E+02 0.757E+02 -.888E+03   -.138E+02 -.948E+02 0.929E+03   0.109E+01 0.190E+02 -.406E+02   0.552E-02 -.206E-01 -.301E-01
   -.758E+02 0.314E+03 -.466E+03   0.818E+02 -.350E+03 0.474E+03   -.601E+01 0.359E+02 -.840E+01   -.624E-02 0.125E-01 -.470E-01
   -.758E+02 -.314E+03 -.466E+03   0.818E+02 0.350E+03 0.474E+03   -.601E+01 -.359E+02 -.840E+01   -.624E-02 -.125E-01 -.470E-01
   0.216E+03 0.510E+02 -.177E+03   -.255E+03 -.512E+02 0.161E+03   0.389E+02 0.792E-01 0.163E+02   0.655E-02 0.106E-01 -.210E-01
   0.216E+03 -.510E+02 -.177E+03   -.255E+03 0.512E+02 0.161E+03   0.389E+02 -.792E-01 0.163E+02   0.655E-02 -.106E-01 -.210E-01
   -.689E+02 -.992E+02 -.704E+03   0.763E+02 0.117E+03 0.732E+03   -.733E+01 -.181E+02 -.285E+02   -.166E-03 -.683E-02 -.164E-01
   -.689E+02 0.992E+02 -.704E+03   0.763E+02 -.117E+03 0.732E+03   -.733E+01 0.181E+02 -.285E+02   -.166E-03 0.683E-02 -.164E-01
   -.143E+03 0.229E+03 -.475E+03   0.162E+03 -.263E+03 0.476E+03   -.192E+02 0.336E+02 -.121E+01   0.864E-02 0.131E-01 -.687E-01
   -.143E+03 -.229E+03 -.475E+03   0.162E+03 0.263E+03 0.476E+03   -.192E+02 -.336E+02 -.121E+01   0.864E-02 -.131E-01 -.687E-01
   0.255E+03 0.261E+02 -.165E+03   -.293E+03 -.299E+02 0.139E+03   0.382E+02 0.376E+01 0.259E+02   -.957E-02 0.140E-01 -.418E-01
   0.255E+03 -.261E+02 -.165E+03   -.293E+03 0.299E+02 0.139E+03   0.382E+02 -.376E+01 0.259E+02   -.957E-02 -.140E-01 -.418E-01
   -.180E+03 -.573E+02 0.768E+02   0.208E+03 0.717E+02 -.119E+03   -.278E+02 -.144E+02 0.421E+02   -.140E-01 0.234E-01 -.321E-01
   -.180E+03 0.573E+02 0.768E+02   0.208E+03 -.717E+02 -.119E+03   -.278E+02 0.144E+02 0.421E+02   -.140E-01 -.234E-01 -.321E-01
   -.172E+03 -.435E+02 -.614E+02   0.203E+03 0.596E+02 0.281E+02   -.308E+02 -.160E+02 0.335E+02   0.554E-03 0.531E-02 -.329E-01
   -.172E+03 0.435E+02 -.614E+02   0.203E+03 -.596E+02 0.281E+02   -.308E+02 0.160E+02 0.335E+02   0.554E-03 -.531E-02 -.329E-01
   0.778E+02 -.885E-12 -.535E+03   -.554E+02 0.407E-12 0.544E+03   -.224E+02 0.000E+00 -.835E+01   -.334E-01 -.101E-11 -.679E-01
   0.354E+02 0.430E+02 -.363E+01   -.283E+02 -.401E+01 0.142E+02   -.717E+01 -.389E+02 -.105E+02   0.481E-02 0.219E-02 -.189E-01
   0.354E+02 -.430E+02 -.363E+01   -.283E+02 0.401E+01 0.142E+02   -.717E+01 0.389E+02 -.105E+02   0.481E-02 -.219E-02 -.189E-01
   -.772E+02 -.122E+02 -.740E+03   0.853E+02 -.835E+01 0.767E+03   -.815E+01 0.207E+02 -.269E+02   -.214E-02 -.154E-02 -.179E-01
   -.772E+02 0.122E+02 -.740E+03   0.853E+02 0.835E+01 0.767E+03   -.815E+01 -.207E+02 -.269E+02   -.214E-02 0.154E-02 -.179E-01
   -.272E+02 0.140E+03 -.700E+03   0.109E+02 -.115E+03 0.726E+03   0.163E+02 -.247E+02 -.256E+02   0.210E-01 0.172E-01 -.217E-01
   -.272E+02 -.140E+03 -.700E+03   0.109E+02 0.115E+03 0.726E+03   0.163E+02 0.247E+02 -.256E+02   0.210E-01 -.172E-01 -.217E-01
   -.109E+02 0.230E+02 0.140E+03   0.179E+01 -.145E+02 -.179E+03   0.904E+01 -.858E+01 0.390E+02   -.105E-02 0.601E-02 -.292E-01
   -.109E+02 -.230E+02 0.140E+03   0.179E+01 0.145E+02 -.179E+03   0.904E+01 0.858E+01 0.390E+02   -.105E-02 -.601E-02 -.292E-01
   -.619E+02 0.113E-11 0.479E+03   0.611E+02 0.365E-12 -.523E+03   0.762E+00 0.000E+00 0.442E+02   0.194E-01 -.224E-12 -.213E-01
   -.145E+03 -.181E+03 0.933E+03   0.159E+03 0.216E+03 -.963E+03   -.140E+02 -.355E+02 0.297E+02   -.166E-01 -.684E-01 0.180E-01
   -.145E+03 0.181E+03 0.933E+03   0.159E+03 -.216E+03 -.963E+03   -.140E+02 0.355E+02 0.297E+02   -.166E-01 0.684E-01 0.180E-01
   0.454E+01 0.315E+03 0.732E+03   0.325E+01 -.355E+03 -.735E+03   -.787E+01 0.404E+02 0.322E+01   0.297E-02 -.495E-02 -.169E-01
   0.454E+01 -.315E+03 0.732E+03   0.325E+01 0.355E+03 -.735E+03   -.787E+01 -.404E+02 0.322E+01   0.297E-02 0.495E-02 -.169E-01
   -.187E+03 -.113E+03 0.980E+03   0.221E+03 0.134E+03 -.101E+04   -.336E+02 -.214E+02 0.284E+02   0.137E-02 -.717E-02 0.592E-02
   -.187E+03 0.113E+03 0.980E+03   0.221E+03 -.134E+03 -.101E+04   -.336E+02 0.214E+02 0.284E+02   0.137E-02 0.717E-02 0.592E-02
   0.314E+03 0.119E+02 0.899E+03   -.358E+03 -.685E+01 -.920E+03   0.443E+02 -.499E+01 0.207E+02   -.603E-02 -.202E-01 -.462E-02
   0.314E+03 -.119E+02 0.899E+03   -.358E+03 0.685E+01 -.920E+03   0.443E+02 0.499E+01 0.207E+02   -.603E-02 0.202E-01 -.462E-02
   0.794E+02 0.184E+03 0.818E+03   -.103E+03 -.216E+03 -.840E+03   0.235E+02 0.318E+02 0.220E+02   0.255E-01 0.111E-01 0.243E-01
   0.794E+02 -.184E+03 0.818E+03   -.103E+03 0.216E+03 -.840E+03   0.235E+02 -.318E+02 0.220E+02   0.255E-01 -.111E-01 0.243E-01
   -.213E+03 0.199E+03 0.497E+03   0.246E+03 -.221E+03 -.483E+03   -.329E+02 0.219E+02 -.138E+02   -.436E-01 0.906E-02 -.454E-01
   -.213E+03 -.199E+03 0.497E+03   0.246E+03 0.221E+03 -.483E+03   -.329E+02 -.219E+02 -.138E+02   -.436E-01 -.906E-02 -.454E-01
   0.364E+02 -.131E+03 0.250E+03   -.354E+02 0.150E+03 -.218E+03   -.102E+01 -.189E+02 -.327E+02   -.110E-01 -.123E-01 -.187E-01
   0.364E+02 0.131E+03 0.250E+03   -.354E+02 -.150E+03 -.218E+03   -.102E+01 0.189E+02 -.327E+02   -.110E-01 0.123E-01 -.187E-01
   0.777E+02 -.255E+02 0.223E+03   -.920E+02 0.402E+02 -.195E+03   0.144E+02 -.147E+02 -.278E+02   0.257E-01 -.181E-01 -.629E-01
   0.777E+02 0.255E+02 0.223E+03   -.920E+02 -.402E+02 -.195E+03   0.144E+02 0.147E+02 -.278E+02   0.257E-01 0.181E-01 -.629E-01
   -.195E+02 0.680E-12 -.785E+03   -.469E+01 0.212E-12 0.761E+03   0.242E+02 0.000E+00 0.238E+02   0.313E-01 -.793E-12 -.488E-01
   0.588E+02 0.651E-12 -.866E+03   -.699E+02 -.182E-12 0.840E+03   0.110E+02 0.000E+00 0.261E+02   0.115E-02 0.163E-11 0.209E-01
   -.730E+02 0.183E-11 -.829E+03   0.458E+02 -.137E-12 0.798E+03   0.272E+02 0.000E+00 0.316E+02   0.138E-01 0.195E-11 0.102E-02
   0.255E+02 0.667E+02 0.246E+03   -.357E+02 -.536E+02 -.217E+03   0.104E+02 -.131E+02 -.293E+02   0.986E-02 0.602E-02 -.397E-01
   0.255E+02 -.667E+02 0.246E+03   -.357E+02 0.536E+02 -.217E+03   0.104E+02 0.131E+02 -.293E+02   0.986E-02 -.602E-02 -.397E-01
   0.107E+03 0.617E+02 -.787E+03   -.130E+03 -.612E+02 0.764E+03   0.231E+02 -.567E+00 0.238E+02   0.739E-02 0.294E-02 -.354E-02
   0.107E+03 -.617E+02 -.787E+03   -.130E+03 0.612E+02 0.764E+03   0.231E+02 0.567E+00 0.238E+02   0.739E-02 -.294E-02 -.354E-02
   0.402E+02 0.983E+01 -.772E+03   -.459E+02 0.156E+02 0.751E+03   0.562E+01 -.256E+02 0.214E+02   -.490E-01 0.307E-01 -.344E-01
   0.402E+02 -.983E+01 -.772E+03   -.459E+02 -.156E+02 0.751E+03   0.562E+01 0.256E+02 0.214E+02   -.490E-01 -.307E-01 -.344E-01
   -.637E+01 0.187E+02 0.373E+03   0.133E+02 0.610E+01 -.351E+03   -.714E+01 -.247E+02 -.227E+02   -.220E-01 -.777E-02 -.490E-01
   -.637E+01 -.187E+02 0.373E+03   0.133E+02 -.610E+01 -.351E+03   -.714E+01 0.247E+02 -.227E+02   -.220E-01 0.777E-02 -.490E-01
   0.671E+02 0.793E-12 -.449E+03   -.389E+02 -.518E-12 0.466E+03   -.283E+02 0.000E+00 -.179E+02   0.265E-02 0.127E-11 -.327E-01
   0.337E+02 0.708E-14 0.122E+01   -.345E+02 0.886E-13 -.730E+01   0.804E+00 0.000E+00 0.607E+01   -.311E-02 -.128E-12 -.968E-02
   0.743E+02 0.912E-13 -.118E+03   -.809E+02 0.581E-13 0.121E+03   0.666E+01 0.000E+00 -.337E+01   -.633E-02 -.199E-12 -.831E-02
   0.600E+02 0.366E+02 0.359E+02   -.666E+02 -.390E+02 -.384E+02   0.649E+01 0.236E+01 0.248E+01   0.589E-03 0.492E-03 -.421E-02
   0.600E+02 -.366E+02 0.359E+02   -.666E+02 0.390E+02 -.384E+02   0.649E+01 -.236E+01 0.248E+01   0.589E-03 -.492E-03 -.421E-02
   -.255E+02 0.816E+02 -.165E+02   0.298E+02 -.885E+02 0.176E+02   -.435E+01 0.691E+01 -.106E+01   -.211E-03 0.488E-04 -.362E-02
   -.255E+02 -.816E+02 -.165E+02   0.298E+02 0.885E+02 0.176E+02   -.435E+01 -.691E+01 -.106E+01   -.211E-03 -.488E-04 -.362E-02
   -.488E+02 -.386E+02 -.615E+02   0.538E+02 0.411E+02 0.577E+02   -.508E+01 -.251E+01 0.392E+01   -.171E-03 0.407E-03 -.309E-02
   -.488E+02 0.386E+02 -.615E+02   0.538E+02 -.411E+02 0.577E+02   -.508E+01 0.251E+01 0.392E+01   -.171E-03 -.407E-03 -.309E-02
   0.254E+02 -.415E+02 -.107E+03   -.318E+02 0.455E+02 0.106E+03   0.644E+01 -.398E+01 0.970E+00   -.740E-03 0.209E-03 -.293E-02
   0.254E+02 0.415E+02 -.107E+03   -.318E+02 -.455E+02 0.106E+03   0.644E+01 0.398E+01 0.970E+00   -.740E-03 -.209E-03 -.293E-02
   -.569E+02 0.311E+02 -.781E+02   0.638E+02 -.300E+02 0.753E+02   -.690E+01 -.113E+01 0.279E+01   0.294E-03 0.910E-03 -.434E-02
   -.569E+02 -.311E+02 -.781E+02   0.638E+02 0.300E+02 0.753E+02   -.690E+01 0.113E+01 0.279E+01   0.294E-03 -.910E-03 -.434E-02
   0.202E+01 0.959E+02 -.788E+02   -.443E+01 -.104E+03 0.766E+02   0.241E+01 0.769E+01 0.219E+01   0.261E-02 0.181E-02 -.588E-02
   0.202E+01 -.959E+02 -.788E+02   -.443E+01 0.104E+03 0.766E+02   0.241E+01 -.769E+01 0.219E+01   0.261E-02 -.181E-02 -.588E-02
   0.896E+01 0.727E+02 -.179E+02   -.990E+01 -.801E+02 0.212E+02   0.963E+00 0.738E+01 -.322E+01   -.621E-03 -.280E-03 -.432E-02
   0.896E+01 -.727E+02 -.179E+02   -.990E+01 0.801E+02 0.212E+02   0.963E+00 -.738E+01 -.322E+01   -.621E-03 0.280E-03 -.432E-02
   -.374E+02 -.459E+02 -.433E+02   0.415E+02 0.510E+02 0.488E+02   -.400E+01 -.508E+01 -.548E+01   -.599E-03 -.249E-04 -.562E-02
   -.374E+02 0.459E+02 -.433E+02   0.415E+02 -.510E+02 0.488E+02   -.400E+01 0.508E+01 -.548E+01   -.599E-03 0.249E-04 -.562E-02
   0.600E+02 0.416E-13 0.103E+02   -.670E+02 0.139E-12 -.568E+01   0.699E+01 0.000E+00 -.452E+01   -.107E-03 -.115E-13 -.215E-02
   -.715E+02 -.177E-12 0.234E+02   0.785E+02 -.506E-12 -.191E+02   -.702E+01 0.000E+00 -.430E+01   0.413E-03 -.446E-13 -.404E-02
   0.596E+01 -.836E-12 -.215E+03   -.681E+01 0.225E-13 0.223E+03   0.881E+00 0.000E+00 -.830E+01   0.424E-02 -.137E-12 0.709E-02
   -.848E+02 0.119E-12 -.108E+03   0.924E+02 0.408E-13 0.107E+03   -.768E+01 0.000E+00 0.170E+01   0.740E-02 -.166E-12 -.573E-02
   0.924E+02 -.761E-13 -.113E+03   -.999E+02 -.756E-13 0.115E+03   0.771E+01 0.000E+00 -.254E+01   -.731E-03 0.158E-12 -.356E-02
   0.517E+01 -.722E-12 -.219E+03   -.704E+01 -.162E-13 0.227E+03   0.188E+01 0.000E+00 -.824E+01   0.673E-03 0.278E-12 0.206E-02
   -.865E+01 -.522E-13 -.224E+03   0.101E+02 -.169E-13 0.232E+03   -.160E+01 0.000E+00 -.803E+01   -.944E-03 0.250E-12 0.147E-02
   -.974E+02 -.241E-12 -.132E+03   0.106E+03 -.254E-13 0.131E+03   -.840E+01 0.000E+00 0.813E+00   0.522E-03 0.262E-12 0.342E-03
   -.310E+02 0.694E+01 0.659E+02   0.362E+02 -.571E+01 -.674E+02   -.510E+01 -.129E+01 0.161E+01   0.314E-02 -.756E-03 -.751E-02
   -.310E+02 -.694E+01 0.659E+02   0.362E+02 0.571E+01 -.674E+02   -.510E+01 0.129E+01 0.161E+01   0.314E-02 0.756E-03 -.751E-02
   0.201E+02 0.610E+02 0.120E+03   -.225E+02 -.667E+02 -.125E+03   0.236E+01 0.561E+01 0.496E+01   0.118E-02 -.374E-03 -.588E-02
   0.201E+02 -.610E+02 0.120E+03   -.225E+02 0.667E+02 -.125E+03   0.236E+01 -.561E+01 0.496E+01   0.118E-02 0.374E-03 -.588E-02
   -.301E+02 0.660E+02 -.194E+03   0.337E+02 -.718E+02 0.199E+03   -.365E+01 0.587E+01 -.473E+01   0.758E-03 0.126E-02 -.652E-03
   -.301E+02 -.660E+02 -.194E+03   0.337E+02 0.718E+02 0.199E+03   -.365E+01 -.587E+01 -.473E+01   0.758E-03 -.126E-02 -.652E-03
   0.940E+01 -.329E+02 -.159E+03   -.810E+01 0.388E+02 0.161E+03   -.130E+01 -.589E+01 -.229E+01   -.872E-04 -.619E-03 0.111E-04
   0.940E+01 0.329E+02 -.159E+03   -.810E+01 -.388E+02 0.161E+03   -.130E+01 0.589E+01 -.229E+01   -.872E-04 0.619E-03 0.111E-04
   0.519E+02 0.542E+02 -.126E+03   -.565E+02 -.596E+02 0.126E+03   0.469E+01 0.554E+01 0.512E-01   -.547E-02 0.244E-02 -.446E-02
   0.519E+02 -.542E+02 -.126E+03   -.565E+02 0.596E+02 0.126E+03   0.469E+01 -.554E+01 0.512E-01   -.547E-02 -.244E-02 -.446E-02
   -.483E+02 0.142E+02 -.203E+03   0.536E+02 -.152E+02 0.209E+03   -.522E+01 0.105E+01 -.648E+01   -.253E-02 0.518E-02 0.141E-02
   -.483E+02 -.142E+02 -.203E+03   0.536E+02 0.152E+02 0.209E+03   -.522E+01 -.105E+01 -.648E+01   -.253E-02 -.518E-02 0.141E-02
   -.209E+02 0.741E+02 0.898E+02   0.240E+02 -.812E+02 -.914E+02   -.310E+01 0.698E+01 0.158E+01   -.234E-02 -.113E-02 -.641E-02
   -.209E+02 -.741E+02 0.898E+02   0.240E+02 0.812E+02 -.914E+02   -.310E+01 -.698E+01 0.158E+01   -.234E-02 0.113E-02 -.641E-02
   0.338E+02 0.297E+01 0.125E+03   -.396E+02 -.324E+01 -.129E+03   0.581E+01 0.228E+00 0.389E+01   -.686E-02 -.200E-02 -.735E-02
   0.338E+02 -.297E+01 0.125E+03   -.396E+02 0.324E+01 -.129E+03   0.581E+01 -.228E+00 0.389E+01   -.686E-02 0.200E-02 -.735E-02
   -.276E+02 0.113E-12 -.199E+02   0.316E+02 -.179E-12 0.230E+02   -.390E+01 0.000E+00 -.334E+01   0.384E-03 0.134E-12 -.394E-02
   0.224E+02 0.921E-13 0.328E+02   -.231E+02 -.134E-12 -.409E+02   0.789E+00 0.000E+00 0.811E+01   -.155E-03 0.150E-12 -.438E-02
 -----------------------------------------------------------------------------------------------
   -.333E+02 -.247E-11 -.209E+03   0.629E-12 -.978E-13 0.691E-11   0.333E+02 0.000E+00 0.212E+03   0.327E-02 0.391E-11 -.244E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.39635      8.02780      1.37358        -0.033066      0.000000      0.022636
      4.35178      8.02780      5.35399         0.001206      0.000000      0.046526
      5.55949     12.87941      4.29825         0.060232     -0.010187      0.045449
      5.55949      3.17619      4.29825         0.060232      0.010187      0.045449
      1.11271      0.00000      4.72748         0.073196      0.000000     -0.174638
      2.05310      0.00000     -0.38686        -0.068605      0.000000      0.070824
      3.01459      5.58190      1.15674         0.009272     -0.019644     -0.029665
      3.01459     10.47370      1.15674         0.009272      0.019644     -0.029665
      9.52034     11.86505      2.75718        -0.027915      0.011996      0.022074
      9.52034      4.19055      2.75718        -0.027915     -0.011996      0.022074
      1.08383     11.82296      8.47365         0.047412      0.020684     -0.103622
      1.08383      4.23264      8.47365         0.047412     -0.020684     -0.103622
      7.61299      0.00000      9.22673         0.079029      0.000000      0.373300
      3.20185      8.02780      8.83235        -0.029330      0.000000     -0.016190
      5.25823     12.97810      8.08318         0.115982     -0.078702     -0.225195
      5.25823      3.07750      8.08318         0.115982      0.078702     -0.225195
      8.37078     13.57528      7.31089        -0.096105      0.018622     -0.188964
      8.37078      2.48032      7.31089        -0.096105     -0.018622     -0.188964
      3.49393     10.87425      7.57653        -0.006291      0.090431     -0.064197
      3.49393      5.18135      7.57653        -0.006291     -0.090431     -0.064197
      9.44457      5.61220      0.48587         0.102606     -0.375746      0.074382
      9.44457     10.44340      0.48587         0.102606      0.375746      0.074382
      4.40878      2.67073      1.30724         0.227604      0.045633      0.132051
      4.40878     13.38487      1.30724         0.227604     -0.045633      0.132051
      1.11835      8.02780      5.33092        -0.002786      0.000000      0.031865
      8.35075      8.02780      9.90636        -0.028614      0.000000      0.042525
      3.56112     14.38613      7.12108        -0.050694     -0.014586      0.009521
      3.56112      1.66947      7.12108        -0.050694      0.014586      0.009521
      6.56864      0.00000      4.77265        -0.054558      0.000000      0.028721
     -0.22978      0.00000      1.94544         0.086417      0.000000     -0.027506
      5.61733      6.15130      3.52356         0.031146     -0.004626     -0.014418
      5.61733      9.90430      3.52356         0.031146      0.004626     -0.014418
      3.38770     11.57728      8.90265         0.077511      0.089949      0.012309
      3.38770      4.47832      8.90265         0.077511     -0.089949      0.012309
      8.82629     12.21508      7.82229         0.053400      0.020543      0.036845
      8.82629      3.84052      7.82229         0.053400     -0.020543      0.036845
      6.92442     13.48913      7.00308        -0.271479     -0.097713      0.142669
      6.92442      2.56647      7.00308        -0.271479      0.097713      0.142669
      8.54667     14.51678      8.50424         0.069415     -0.216906     -0.136896
      8.54667      1.53882      8.50424         0.069415      0.216906     -0.136896
      3.96106      9.47097      7.81422         0.007030     -0.150423     -0.107520
      3.96106      6.58463      7.81422         0.007030      0.150423     -0.107520
      2.11987     10.89881      6.99485         0.050759     -0.072608     -0.036812
      2.11987      5.15679      6.99485         0.050759      0.072608     -0.036812
      9.15542     14.02867      6.18846         0.121787      0.076978      0.103926
      9.15542      2.02693      6.18846         0.121787     -0.076978      0.103926
      4.50628     11.51712      6.72326         0.008468      0.072654      0.168517
      4.50628      4.53848      6.72326         0.008468     -0.072654      0.168517
      1.33510      8.02780      8.28375        -0.085474      0.000000      0.053675
      8.38792     10.88047      4.38477         0.024137      0.035180      0.025339
      8.38792      5.17513      4.38477         0.024137     -0.035180      0.025339
      1.45449     13.69883      9.08106        -0.045865      0.059426      0.087956
      1.45449      2.35677      9.08106        -0.045865     -0.059426      0.087956
      6.46736     11.38034      8.91472         0.050787     -0.077155     -0.070333
      6.46736      4.67526      8.91472         0.050787      0.077155     -0.070333
      1.58254     10.99070      3.91273        -0.033945     -0.024791     -0.119578
      1.58254      5.06490      3.91273        -0.033945      0.024791     -0.119578
      2.98398      8.02780      2.27611         0.000519      0.000000     -0.066118
      4.75230      3.81311      0.44473        -0.088442     -0.191105      0.062535
      4.75230     12.24249      0.44473        -0.088442      0.191105      0.062535
      0.13917      4.12244      0.72484        -0.035092      0.391063     -0.106949
      0.13917     11.93316      0.72484        -0.035092     -0.391063     -0.106949
      0.92107      6.21988     -0.30509        -0.206881     -0.048950      0.092865
      0.92107      9.83572     -0.30509        -0.206881      0.048950      0.092865
      8.10641      5.83093     -0.07608         0.169956     -0.006089      0.021963
      8.10641     10.22467     -0.07608         0.169956      0.006089      0.021963
      3.60166      1.65545      0.61424         0.016514      0.077897      0.110075
      3.60166     14.40015      0.61424         0.016514     -0.077897      0.110075
      5.65239      2.07386      1.90795        -0.182696      0.049091     -0.046778
      5.65239     13.98174      1.90795        -0.182696     -0.049091     -0.046778
      9.47116      6.14017      1.94881        -0.012125      0.019358     -0.138120
      9.47116      9.91543      1.94881        -0.012125     -0.019358     -0.138120
      3.58133      3.19588      2.51896         0.021688     -0.089029     -0.139431
      3.58133     12.85972      2.51896         0.021688      0.089029     -0.139431
      4.62421      8.02780     10.30596         0.112822      0.000000      0.046341
      6.36469      0.00000     10.73966        -0.095821      0.000000      0.146261
     -0.37678      0.00000     10.84020        -0.025317      0.000000     -0.006370
      1.19792      2.52093      3.06529         0.168126      0.070957     -0.042289
      1.19792     13.53467      3.06529         0.168126     -0.070957     -0.042289
      5.53737     13.73098      9.92540        -0.017690     -0.010651      0.155723
      5.53737      2.32462      9.92540        -0.017690      0.010651      0.155723
      0.55525     10.61262     10.00914        -0.112886     -0.200038      0.023873
      0.55525      5.44298     10.00914        -0.112886      0.200038      0.023873
      8.01266      2.74824      2.76627        -0.203222      0.045540     -0.084876
      8.01266     13.30736      2.76627        -0.203222     -0.045540     -0.084876
      5.90195      0.00000      8.12639        -0.069383      0.000000     -0.070819
      1.19230      8.02780      7.25864         0.010776      0.000000     -0.015187
      0.44586      8.02780      8.73129         0.069718      0.000000     -0.061939
      7.50766     10.54447      4.04500        -0.094812      0.034062     -0.033835
      7.50766      5.51113      4.04500        -0.094812     -0.034062     -0.033835
      8.89289     10.05276      4.50500         0.020745      0.028343      0.012111
      8.89289      6.00284      4.50500         0.020745     -0.028343      0.012111
      2.18354     14.07500      8.48763        -0.069624     -0.034734      0.073676
      2.18354      1.98060      8.48763        -0.069624      0.034734      0.073676
      0.62362     14.22347      8.93154         0.026055      0.024679     -0.019760
      0.62362      1.83213      8.93154         0.026055     -0.024679     -0.019760
      7.37972     11.51467      8.53227        -0.031205     -0.017340      0.024712
      7.37972      4.54093      8.53227        -0.031205      0.017340      0.024712
      6.20006     10.48219      8.64735        -0.035411      0.026481      0.003154
      6.20006      5.57341      8.64735        -0.035411     -0.026481      0.003154
      1.47321     10.10853      4.32723         0.005003     -0.037036      0.040503
      1.47321      5.94707      4.32723         0.005003      0.037036      0.040503
      2.03836     11.55282      4.55929         0.048714      0.007237      0.013094
      2.03836      4.50278      4.55929         0.048714     -0.007237      0.013094
      2.19065      8.02780      2.84250         0.003961      0.000000      0.046838
      3.78855      8.02780      2.82706        -0.004181      0.000000     -0.033933
      4.53565      8.02780     11.27662         0.017416      0.000000      0.040226
      5.59524      8.02780     10.10609        -0.133118      0.000000      0.042965
      4.96706      0.00000      8.43577         0.269492      0.000000     -0.195715
     -0.57113      0.00000     11.79151        -0.025622      0.000000     -0.036434
      6.56590      0.00000     11.69011        -0.116854      0.000000     -0.220140
      0.59321      0.00000     10.76964         0.042081      0.000000     -0.105355
      2.16986      2.76338      2.75004         0.032508     -0.028650      0.109737
      2.16986     13.29222      2.75004         0.032508      0.028650      0.109737
      0.90748      1.81679      2.43844        -0.052987     -0.035724      0.042483
      0.90748     14.23881      2.43844        -0.052987      0.035724      0.042483
      5.97248     13.06583     10.48697        -0.057200      0.030123     -0.016643
      5.97248      2.98977     10.48697        -0.057200     -0.030123     -0.016643
      5.77160     14.65493     10.29469         0.009307      0.026361      0.124224
      5.77160      1.40067     10.29469         0.009307     -0.026361      0.124224
     -0.08131      9.83242     10.01266         0.048046      0.123832     -0.075881
     -0.08131      6.22318     10.01266         0.048046     -0.123832     -0.075881
      1.15738     10.47436     10.76047         0.014436      0.046520      0.033736
      1.15738      5.58124     10.76047         0.014436     -0.046520      0.033736
      8.40603      1.86473      2.56216        -0.021026     -0.031549      0.019600
      8.40603     14.19087      2.56216        -0.021026      0.031549      0.019600
      7.16702      2.71061      2.20651         0.035284     -0.020438      0.051571
      7.16702     13.34499      2.20651         0.035284      0.020438      0.051571
      7.53401      0.00000      5.62619         0.070484      0.000000     -0.146995
      5.80325      0.00000      7.14765         0.094933      0.000000      0.034816
 -----------------------------------------------------------------------------------
    total drift:                                0.004471      0.000000     -0.023972


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.2698750414 eV

  energy  without entropy=     -671.2388606662  energy(sigma->0) =     -671.25436785
 
 d Force = 0.3704337E-01[ 0.282E-01, 0.459E-01]  d Energy = 0.3782741E-01-0.784E-03
 d Force =-0.2238164E+02[-0.220E+02,-0.228E+02]  d Ewald  =-0.2238171E+02 0.688E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.037827  1 .order   -0.037043   -0.045927   -0.028160
  (g-gl).g = 0.240E+00      g.g   = 0.291E+00  gl.gl    = 0.213E+00
 g(Force)  = 0.291E+00   g(Stress)= 0.000E+00 ortho     =-0.320E-01
 gamma     =   1.12818
 trial     =   0.18002
 opt step  =   0.46535  (harmonic =   0.46535) maximal distance =0.06683602
 next E    =  -671.291407   (d E  =  -0.05936)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8764945E-01  (-0.5464639E+01)
 number of electron     559.9999751 magnetization 
 augmentation part       34.6947256 magnetization 

  free energy =  -0.662987029215E+03  energy without entropy=  -0.662967774899E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1718428E+00  (-0.1919897E+00)
 number of electron     559.9999752 magnetization 
 augmentation part       34.4898891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4227
  0.4227

  free energy =  -0.663158871984E+03  energy without entropy=  -0.663115648103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3074242E-01  (-0.1071519E+00)
 number of electron     559.9999751 magnetization 
 augmentation part       34.7292624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5429
  0.8338  0.2520

  free energy =  -0.663128129559E+03  energy without entropy=  -0.663124740522E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.1590630E-01  (-0.3101861E-02)
 number of electron     559.9999751 magnetization 
 augmentation part       34.6267676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4905
  0.8613  0.3670  0.2433

  free energy =  -0.663112223257E+03  energy without entropy=  -0.663075500279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.6668151E-02  (-0.4077712E-02)
 number of electron     559.9999751 magnetization 
 augmentation part       34.7017069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  1.6498  0.9433  0.3455  0.1933

  free energy =  -0.663105555105E+03  energy without entropy=  -0.663094143192E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.4750970E-02  (-0.1807956E-02)
 number of electron     559.9999751 magnetization 
 augmentation part       34.6153664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8937
  2.2302  1.0125  0.6098  0.4231  0.1927

  free energy =  -0.663100804136E+03  energy without entropy=  -0.663061994385E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1498987E-02  (-0.5970031E-02)
 number of electron     559.9999751 magnetization 
 augmentation part       34.6733630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8588
  2.2139  0.9320  0.9320  0.4411  0.4411  0.1925

  free energy =  -0.663099305149E+03  energy without entropy=  -0.663075687229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) : 0.9876579E-03  (-0.1467318E-03)
 number of electron     559.9999751 magnetization 
 augmentation part       34.6733630 magnetization 

  free energy =  -0.663098317491E+03  energy without entropy=  -0.663070627661E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0871       2 -39.0772       3 -38.1566       4 -38.1566       5 -39.2667
       6 -37.6885       7 -36.8153       8 -36.8153       9 -41.4925      10 -41.4925
      11 -44.7367      12 -44.7367      13 -44.2515      14 -45.0290      15 -44.3901
      16 -44.3901      17 -99.7952      18 -99.7952      19-100.0699      20-100.0699
      21 -95.7240      22 -95.7240      23 -95.8218      24 -95.8218      25 -97.2415
      26 -98.4625      27 -97.9565      28 -97.9565      29 -99.1151      30 -95.9842
      31 -95.8146      32 -95.8146      33 -79.5547      34 -79.5547      35 -79.6477
      36 -79.6477      37 -79.4693      38 -79.4693      39 -79.6626      40 -79.6626
      41 -79.9679      42 -79.9679      43 -79.6647      44 -79.6647      45 -78.9224
      46 -78.9224      47 -79.5365      48 -79.5365      49 -80.0685      50 -77.9843
      51 -77.9843      52 -80.0183      53 -80.0183      54 -80.2809      55 -80.2809
      56 -78.4722      57 -78.4722      58 -77.8197      59 -75.2684      60 -75.2684
      61 -75.5153      62 -75.5153      63 -75.2808      64 -75.2808      65 -75.2884
      66 -75.2884      67 -75.4627      68 -75.4627      69 -75.5516      70 -75.5516
      71 -75.5674      72 -75.5674      73 -75.6728      74 -75.6728      75 -81.7470
      76 -79.0909      77 -81.1110      78 -77.2206      79 -77.2206      80 -80.2253
      81 -80.2253      82 -81.1531      83 -81.1531      84 -77.2901      85 -77.2901
      86 -80.4236      87 -42.3833      88 -43.4700      89 -41.0703      90 -41.0703
      91 -41.9447      92 -41.9447      93 -42.9577      94 -42.9577      95 -43.4884
      96 -43.4884      97 -43.4833      98 -43.4833      99 -44.1914     100 -44.1914
     101 -42.0673     102 -42.0673     103 -42.4074     104 -42.4074     105 -41.7500
     106 -41.8222     107 -45.4296     108 -45.0136     109 -43.9416     110 -45.1290
     111 -43.8687     112 -44.9623     113 -39.5725     114 -39.5725     115 -40.9855
     116 -40.9855     117 -44.3169     118 -44.3169     119 -42.8956     120 -42.8956
     121 -43.9625     122 -43.9625     123 -45.0446     124 -45.0446     125 -40.8414
     126 -40.8414     127 -40.2087     128 -40.2087     129 -42.6179     130 -43.8001
 
 
 
 E-fermi :  -1.6168     XC(G=0):  -4.2005     alpha+bet : -3.1975

 Fermi energy:        -1.6168011601

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9618      2.00000
      2     -31.8181      2.00000
      3     -30.8910      2.00000
      4     -30.8910      2.00000
      5     -30.4093      2.00000
      6     -29.8047      2.00000
      7     -29.5631      2.00000
      8     -29.5613      2.00000
      9     -28.5811      2.00000
     10     -28.5744      2.00000
     11     -28.1841      2.00000
     12     -28.1760      2.00000
     13     -26.2733      2.00000
     14     -25.8136      2.00000
     15     -25.6793      2.00000
     16     -25.6732      2.00000
     17     -25.1333      2.00000
     18     -25.0117      2.00000
     19     -25.0022      2.00000
     20     -24.8083      2.00000
     21     -24.7762      2.00000
     22     -24.6682      2.00000
     23     -24.6626      2.00000
     24     -24.5621      2.00000
     25     -24.5315      2.00000
     26     -24.4828      2.00000
     27     -24.3748      2.00000
     28     -24.3732      2.00000
     29     -24.1525      2.00000
     30     -24.1504      2.00000
     31     -24.0831      2.00000
     32     -24.0824      2.00000
     33     -24.0795      2.00000
     34     -24.0783      2.00000
     35     -24.0471      2.00000
     36     -24.0463      2.00000
     37     -23.9676      2.00000
     38     -23.9534      2.00000
     39     -23.9222      2.00000
     40     -23.8906      2.00000
     41     -23.1663      2.00000
     42     -23.1645      2.00000
     43     -23.1202      2.00000
     44     -22.6170      2.00000
     45     -22.6166      2.00000
     46     -22.5331      2.00000
     47     -21.9569      2.00000
     48     -21.9512      2.00000
     49     -21.7333      2.00000
     50     -21.7323      2.00000
     51     -20.1438      2.00000
     52     -20.1320      2.00000
     53     -20.1032      2.00000
     54     -20.0992      2.00000
     55     -20.0242      2.00000
     56     -20.0228      2.00000
     57     -20.0103      2.00000
     58     -20.0089      2.00000
     59     -19.7685      2.00000
     60     -19.7667      2.00000
     61     -19.6023      2.00000
     62     -19.5954      2.00000
     63     -19.1854      2.00000
     64     -17.9674      2.00000
     65     -17.7206      2.00000
     66     -17.5508      2.00000
     67     -16.7962      2.00000
     68     -15.7498      2.00000
     69     -15.7427      2.00000
     70     -15.6417      2.00000
     71     -15.5027      2.00000
     72     -15.4020      2.00000
     73     -15.3958      2.00000
     74     -15.2616      2.00000
     75     -15.0568      2.00000
     76     -15.0468      2.00000
     77     -14.5195      2.00000
     78     -14.4890      2.00000
     79     -14.3967      2.00000
     80     -14.3887      2.00000
     81     -14.3637      2.00000
     82     -14.3583      2.00000
     83     -14.2534      2.00000
     84     -14.1701      2.00000
     85     -14.0623      2.00000
     86     -14.0534      2.00000
     87     -13.9714      2.00000
     88     -13.9504      2.00000
     89     -13.9196      2.00000
     90     -13.9032      2.00000
     91     -13.6400      2.00000
     92     -13.4851      2.00000
     93     -13.4020      2.00000
     94     -13.3517      2.00000
     95     -13.3049      2.00000
     96     -13.2492      2.00000
     97     -13.1957      2.00000
     98     -13.1679      2.00000
     99     -13.1625      2.00000
    100     -13.1139      2.00000
    101     -13.0793      2.00000
    102     -13.0210      2.00000
    103     -13.0194      2.00000
    104     -13.0174      2.00000
    105     -12.8854      2.00000
    106     -12.8493      2.00000
    107     -12.6612      2.00000
    108     -12.5876      2.00000
    109     -12.4725      2.00000
    110     -12.4412      2.00000
    111     -12.0445      2.00000
    112     -11.9447      2.00000
    113     -11.7715      2.00000
    114     -11.6598      2.00000
    115     -11.6495      2.00000
    116     -11.5903      2.00000
    117     -11.5102      2.00000
    118     -11.4700      2.00000
    119     -11.3173      2.00000
    120     -11.2878      2.00000
    121     -11.2858      2.00000
    122     -11.1696      2.00000
    123     -11.1156      2.00000
    124     -10.9105      2.00000
    125     -10.8692      2.00000
    126     -10.8505      2.00000
    127     -10.6671      2.00000
    128     -10.6099      2.00000
    129     -10.5813      2.00000
    130     -10.5088      2.00000
    131     -10.4431      2.00000
    132     -10.3369      2.00000
    133     -10.2803      2.00000
    134     -10.2529      2.00000
    135     -10.2227      2.00000
    136     -10.2203      2.00000
    137     -10.1220      2.00000
    138      -9.8760      2.00000
    139      -9.7125      2.00000
    140      -9.6596      2.00000
    141      -9.6311      2.00000
    142      -9.6191      2.00000
    143      -9.5976      2.00000
    144      -9.5418      2.00000
    145      -9.4098      2.00000
    146      -9.3869      2.00000
    147      -9.3450      2.00000
    148      -9.2756      2.00000
    149      -9.1569      2.00000
    150      -9.0638      2.00000
    151      -9.0631      2.00000
    152      -8.8004      2.00000
    153      -8.6859      2.00000
    154      -8.6463      2.00000
    155      -8.6284      2.00000
    156      -8.5365      2.00000
    157      -8.4104      2.00000
    158      -8.3852      2.00000
    159      -8.2865      2.00000
    160      -8.2384      2.00000
    161      -8.2242      2.00000
    162      -8.0923      2.00000
    163      -8.0732      2.00000
    164      -8.0258      2.00000
    165      -7.9888      2.00000
    166      -7.9559      2.00000
    167      -7.9209      2.00000
    168      -7.9115      2.00000
    169      -7.9078      2.00000
    170      -7.8677      2.00000
    171      -7.8062      2.00000
    172      -7.7830      2.00000
    173      -7.7147      2.00000
    174      -7.6840      2.00000
    175      -7.6624      2.00000
    176      -7.6383      2.00000
    177      -7.5378      2.00000
    178      -7.4903      2.00000
    179      -7.4687      2.00000
    180      -7.3703      2.00000
    181      -7.3391      2.00000
    182      -7.3312      2.00000
    183      -7.2428      2.00000
    184      -7.2131      2.00000
    185      -7.2020      2.00000
    186      -7.1700      2.00000
    187      -7.1674      2.00000
    188      -7.1009      2.00000
    189      -7.0858      2.00000
    190      -7.0244      2.00000
    191      -7.0001      2.00000
    192      -6.9736      2.00000
    193      -6.9371      2.00000
    194      -6.9363      2.00000
    195      -6.9161      2.00000
    196      -6.7922      2.00000
    197      -6.7710      2.00000
    198      -6.7035      2.00000
    199      -6.6657      2.00000
    200      -6.6528      2.00000
    201      -6.5704      2.00000
    202      -6.5496      2.00000
    203      -6.5335      2.00000
    204      -6.4414      2.00000
    205      -6.4126      2.00000
    206      -6.3347      2.00000
    207      -6.3254      2.00000
    208      -6.3032      2.00000
    209      -6.2738      2.00000
    210      -6.2658      2.00000
    211      -6.2131      2.00000
    212      -6.1773      2.00000
    213      -6.1607      2.00000
    214      -6.1100      2.00000
    215      -6.1076      2.00000
    216      -6.0819      2.00000
    217      -5.9818      2.00000
    218      -5.9349      2.00000
    219      -5.8964      2.00000
    220      -5.8302      2.00000
    221      -5.7587      2.00000
    222      -5.7465      2.00000
    223      -5.7317      2.00000
    224      -5.6785      2.00000
    225      -5.6006      2.00000
    226      -5.5835      2.00000
    227      -5.4991      2.00000
    228      -5.4745      2.00000
    229      -5.1937      2.00000
    230      -5.1509      2.00000
    231      -5.1097      2.00000
    232      -4.9545      2.00000
    233      -4.9322      2.00000
    234      -4.9157      2.00000
    235      -4.8571      2.00000
    236      -4.8369      2.00000
    237      -4.6851      2.00000
    238      -4.5531      2.00000
    239      -4.4928      2.00000
    240      -4.4262      2.00000
    241      -4.4218      2.00000
    242      -4.1654      2.00000
    243      -4.1250      2.00000
    244      -4.1194      2.00000
    245      -4.0611      2.00000
    246      -4.0584      2.00000
    247      -3.9853      2.00000
    248      -3.8891      2.00000
    249      -3.8819      2.00000
    250      -3.8530      2.00000
    251      -3.8330      2.00000
    252      -3.8297      2.00000
    253      -3.7547      2.00000
    254      -3.7281      2.00000
    255      -3.7171      2.00000
    256      -3.6644      2.00000
    257      -3.6611      2.00000
    258      -3.6450      2.00000
    259      -3.6365      2.00000
    260      -3.5969      2.00000
    261      -3.5566      2.00000
    262      -3.5305      2.00000
    263      -3.5214      2.00000
    264      -3.5039      2.00000
    265      -3.4991      2.00000
    266      -3.4486      2.00000
    267      -3.3398      2.00000
    268      -3.2368      2.00000
    269      -2.1566      2.00000
    270      -2.1293      2.00000
    271      -2.0930      2.00000
    272      -2.0681      2.00000
    273      -1.9421      2.00000
    274      -1.9260      2.00000
    275      -1.8130      2.00000
    276      -1.7983      2.00000
    277      -1.7798      2.00000
    278      -1.7034      1.98563
    279      -1.7026      1.98474
    280      -1.6584      1.76102
    281      -1.5935      0.50919
    282      -0.8322      0.00000
    283      -0.2201      0.00000
    284       0.1665      0.00000
    285       0.2332      0.00000
    286       0.5707      0.00000
    287       0.6823      0.00000
    288       0.6970      0.00000
    289       0.8293      0.00000
    290       1.1399      0.00000
    291       1.1555      0.00000
    292       1.4447      0.00000
    293       1.6037      0.00000
    294       1.6271      0.00000
    295       1.7183      0.00000
    296       1.8269      0.00000
    297       1.9643      0.00000
    298       2.0173      0.00000
    299       2.0658      0.00000
    300       2.2178      0.00000
    301       2.2741      0.00000
    302       2.3459      0.00000
    303       2.3601      0.00000
    304       2.3736      0.00000
    305       2.4995      0.00000
    306       2.5273      0.00000
    307       2.5633      0.00000
    308       2.6398      0.00000
    309       2.6890      0.00000
    310       2.7238      0.00000
    311       2.7859      0.00000
    312       2.8163      0.00000
    313       2.9281      0.00000
    314       2.9415      0.00000
    315       2.9895      0.00000
    316       3.0323      0.00000
    317       3.0533      0.00000
    318       3.0849      0.00000
    319       3.0868      0.00000
    320       3.1287      0.00000
    321       3.1840      0.00000
    322       3.2024      0.00000
    323       3.2239      0.00000
    324       3.2617      0.00000
    325       3.3492      0.00000
    326       3.3503      0.00000
    327       3.4311      0.00000
    328       3.4535      0.00000
    329       3.4989      0.00000
    330       3.5224      0.00000
    331       3.5562      0.00000
    332       3.6042      0.00000
    333       3.6136      0.00000
    334       3.6642      0.00000
    335       3.6787      0.00000
    336       3.7561      0.00000
    337       3.7611      0.00000
    338       3.8096      0.00000
    339       3.8642      0.00000
    340       3.8687      0.00000
    341       3.8963      0.00000
    342       3.9142      0.00000
    343       3.9365      0.00000
    344       3.9664      0.00000
    345       4.0375      0.00000
    346       4.0430      0.00000
    347       4.0896      0.00000
    348       4.1402      0.00000
    349       4.1756      0.00000
    350       4.1957      0.00000
    351       4.2312      0.00000
    352       4.2417      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9618      2.00000
      2     -31.8181      2.00000
      3     -30.8910      2.00000
      4     -30.8910      2.00000
      5     -30.4093      2.00000
      6     -29.8047      2.00000
      7     -29.5631      2.00000
      8     -29.5613      2.00000
      9     -28.5810      2.00000
     10     -28.5743      2.00000
     11     -28.1843      2.00000
     12     -28.1761      2.00000
     13     -26.2733      2.00000
     14     -25.8136      2.00000
     15     -25.6793      2.00000
     16     -25.6732      2.00000
     17     -25.1334      2.00000
     18     -25.0121      2.00000
     19     -25.0025      2.00000
     20     -24.8079      2.00000
     21     -24.7759      2.00000
     22     -24.6694      2.00000
     23     -24.6634      2.00000
     24     -24.5605      2.00000
     25     -24.5304      2.00000
     26     -24.4825      2.00000
     27     -24.3741      2.00000
     28     -24.3728      2.00000
     29     -24.1523      2.00000
     30     -24.1501      2.00000
     31     -24.0831      2.00000
     32     -24.0823      2.00000
     33     -24.0811      2.00000
     34     -24.0798      2.00000
     35     -24.0456      2.00000
     36     -24.0448      2.00000
     37     -23.9682      2.00000
     38     -23.9544      2.00000
     39     -23.9223      2.00000
     40     -23.8905      2.00000
     41     -23.1664      2.00000
     42     -23.1646      2.00000
     43     -23.1202      2.00000
     44     -22.6171      2.00000
     45     -22.6165      2.00000
     46     -22.5330      2.00000
     47     -21.9743      2.00000
     48     -21.9687      2.00000
     49     -21.7130      2.00000
     50     -21.7121      2.00000
     51     -20.1438      2.00000
     52     -20.1320      2.00000
     53     -20.1030      2.00000
     54     -20.0992      2.00000
     55     -20.0216      2.00000
     56     -20.0200      2.00000
     57     -20.0116      2.00000
     58     -20.0104      2.00000
     59     -19.7743      2.00000
     60     -19.7723      2.00000
     61     -19.6023      2.00000
     62     -19.5954      2.00000
     63     -19.1854      2.00000
     64     -17.9673      2.00000
     65     -17.7216      2.00000
     66     -17.5516      2.00000
     67     -16.7960      2.00000
     68     -15.7504      2.00000
     69     -15.7424      2.00000
     70     -15.6416      2.00000
     71     -15.5025      2.00000
     72     -15.4022      2.00000
     73     -15.3963      2.00000
     74     -15.2616      2.00000
     75     -15.0568      2.00000
     76     -15.0455      2.00000
     77     -14.5119      2.00000
     78     -14.4852      2.00000
     79     -14.3943      2.00000
     80     -14.3868      2.00000
     81     -14.3646      2.00000
     82     -14.3603      2.00000
     83     -14.2565      2.00000
     84     -14.1652      2.00000
     85     -14.0616      2.00000
     86     -14.0477      2.00000
     87     -13.9712      2.00000
     88     -13.9650      2.00000
     89     -13.9194      2.00000
     90     -13.9035      2.00000
     91     -13.6409      2.00000
     92     -13.4867      2.00000
     93     -13.4025      2.00000
     94     -13.3522      2.00000
     95     -13.3053      2.00000
     96     -13.2485      2.00000
     97     -13.1959      2.00000
     98     -13.1675      2.00000
     99     -13.1625      2.00000
    100     -13.1144      2.00000
    101     -13.0792      2.00000
    102     -13.0193      2.00000
    103     -13.0185      2.00000
    104     -13.0178      2.00000
    105     -12.8651      2.00000
    106     -12.8265      2.00000
    107     -12.6526      2.00000
    108     -12.6156      2.00000
    109     -12.4830      2.00000
    110     -12.4471      2.00000
    111     -12.0124      2.00000
    112     -11.9932      2.00000
    113     -11.7609      2.00000
    114     -11.7033      2.00000
    115     -11.6928      2.00000
    116     -11.5854      2.00000
    117     -11.4911      2.00000
    118     -11.4583      2.00000
    119     -11.3143      2.00000
    120     -11.2784      2.00000
    121     -11.2708      2.00000
    122     -11.1615      2.00000
    123     -11.1127      2.00000
    124     -10.9188      2.00000
    125     -10.8840      2.00000
    126     -10.8649      2.00000
    127     -10.6611      2.00000
    128     -10.6021      2.00000
    129     -10.5713      2.00000
    130     -10.3370      2.00000
    131     -10.3092      2.00000
    132     -10.2992      2.00000
    133     -10.2803      2.00000
    134     -10.2688      2.00000
    135     -10.1984      2.00000
    136     -10.1967      2.00000
    137     -10.1161      2.00000
    138      -9.9920      2.00000
    139      -9.8785      2.00000
    140      -9.8487      2.00000
    141      -9.7045      2.00000
    142      -9.6687      2.00000
    143      -9.6547      2.00000
    144      -9.6258      2.00000
    145      -9.5869      2.00000
    146      -9.4658      2.00000
    147      -9.3266      2.00000
    148      -8.9908      2.00000
    149      -8.9780      2.00000
    150      -8.9001      2.00000
    151      -8.8579      2.00000
    152      -8.8395      2.00000
    153      -8.7795      2.00000
    154      -8.6190      2.00000
    155      -8.5372      2.00000
    156      -8.5086      2.00000
    157      -8.3972      2.00000
    158      -8.3901      2.00000
    159      -8.3287      2.00000
    160      -8.2487      2.00000
    161      -8.2055      2.00000
    162      -8.1532      2.00000
    163      -8.1274      2.00000
    164      -8.0730      2.00000
    165      -8.0490      2.00000
    166      -8.0285      2.00000
    167      -7.9447      2.00000
    168      -7.9204      2.00000
    169      -7.8697      2.00000
    170      -7.8486      2.00000
    171      -7.8254      2.00000
    172      -7.7319      2.00000
    173      -7.7122      2.00000
    174      -7.6653      2.00000
    175      -7.6422      2.00000
    176      -7.6225      2.00000
    177      -7.5672      2.00000
    178      -7.4384      2.00000
    179      -7.4254      2.00000
    180      -7.3854      2.00000
    181      -7.3743      2.00000
    182      -7.3343      2.00000
    183      -7.2235      2.00000
    184      -7.1954      2.00000
    185      -7.1925      2.00000
    186      -7.1900      2.00000
    187      -7.1589      2.00000
    188      -7.1383      2.00000
    189      -7.1007      2.00000
    190      -7.0137      2.00000
    191      -6.9991      2.00000
    192      -6.9771      2.00000
    193      -6.9686      2.00000
    194      -6.9684      2.00000
    195      -6.9341      2.00000
    196      -6.7865      2.00000
    197      -6.7706      2.00000
    198      -6.7019      2.00000
    199      -6.6929      2.00000
    200      -6.6851      2.00000
    201      -6.5591      2.00000
    202      -6.5515      2.00000
    203      -6.5336      2.00000
    204      -6.3793      2.00000
    205      -6.3585      2.00000
    206      -6.3421      2.00000
    207      -6.3316      2.00000
    208      -6.3191      2.00000
    209      -6.2841      2.00000
    210      -6.2522      2.00000
    211      -6.2294      2.00000
    212      -6.1668      2.00000
    213      -6.1343      2.00000
    214      -6.1129      2.00000
    215      -6.0908      2.00000
    216      -6.0822      2.00000
    217      -5.9823      2.00000
    218      -5.9327      2.00000
    219      -5.8534      2.00000
    220      -5.8117      2.00000
    221      -5.7939      2.00000
    222      -5.7680      2.00000
    223      -5.7226      2.00000
    224      -5.6980      2.00000
    225      -5.5998      2.00000
    226      -5.5917      2.00000
    227      -5.4697      2.00000
    228      -5.4527      2.00000
    229      -5.1988      2.00000
    230      -5.1492      2.00000
    231      -5.1081      2.00000
    232      -4.9590      2.00000
    233      -4.9304      2.00000
    234      -4.9139      2.00000
    235      -4.8523      2.00000
    236      -4.8341      2.00000
    237      -4.6998      2.00000
    238      -4.5737      2.00000
    239      -4.5391      2.00000
    240      -4.4557      2.00000
    241      -4.4142      2.00000
    242      -4.1669      2.00000
    243      -4.1496      2.00000
    244      -4.0839      2.00000
    245      -4.0385      2.00000
    246      -4.0228      2.00000
    247      -3.9884      2.00000
    248      -3.9253      2.00000
    249      -3.9214      2.00000
    250      -3.8596      2.00000
    251      -3.8182      2.00000
    252      -3.7864      2.00000
    253      -3.7754      2.00000
    254      -3.7355      2.00000
    255      -3.7181      2.00000
    256      -3.7105      2.00000
    257      -3.6603      2.00000
    258      -3.6442      2.00000
    259      -3.6275      2.00000
    260      -3.5885      2.00000
    261      -3.5685      2.00000
    262      -3.5552      2.00000
    263      -3.5204      2.00000
    264      -3.5101      2.00000
    265      -3.4948      2.00000
    266      -3.4483      2.00000
    267      -3.3440      2.00000
    268      -3.2378      2.00000
    269      -2.1521      2.00000
    270      -2.1202      2.00000
    271      -2.0800      2.00000
    272      -2.0733      2.00000
    273      -1.9317      2.00000
    274      -1.9139      2.00000
    275      -1.8128      2.00000
    276      -1.8087      2.00000
    277      -1.7804      2.00000
    278      -1.7059      1.98825
    279      -1.7024      1.98450
    280      -1.6608      1.78667
    281      -1.3548      0.00000
    282      -0.7401      0.00000
    283      -0.3753      0.00000
    284      -0.0679      0.00000
    285       0.0424      0.00000
    286       0.4120      0.00000
    287       0.6727      0.00000
    288       0.8445      0.00000
    289       1.0307      0.00000
    290       1.2288      0.00000
    291       1.3144      0.00000
    292       1.4392      0.00000
    293       1.5700      0.00000
    294       1.6469      0.00000
    295       1.7538      0.00000
    296       1.7597      0.00000
    297       1.9339      0.00000
    298       1.9957      0.00000
    299       2.1794      0.00000
    300       2.2322      0.00000
    301       2.2865      0.00000
    302       2.3740      0.00000
    303       2.4437      0.00000
    304       2.4984      0.00000
    305       2.5139      0.00000
    306       2.5893      0.00000
    307       2.6733      0.00000
    308       2.6871      0.00000
    309       2.7187      0.00000
    310       2.7793      0.00000
    311       2.7990      0.00000
    312       2.8010      0.00000
    313       2.9191      0.00000
    314       2.9350      0.00000
    315       2.9896      0.00000
    316       3.0104      0.00000
    317       3.0226      0.00000
    318       3.0616      0.00000
    319       3.1087      0.00000
    320       3.1249      0.00000
    321       3.1734      0.00000
    322       3.2035      0.00000
    323       3.2580      0.00000
    324       3.3031      0.00000
    325       3.3141      0.00000
    326       3.3768      0.00000
    327       3.3913      0.00000
    328       3.4036      0.00000
    329       3.4625      0.00000
    330       3.5495      0.00000
    331       3.5542      0.00000
    332       3.5655      0.00000
    333       3.6000      0.00000
    334       3.6146      0.00000
    335       3.6437      0.00000
    336       3.6728      0.00000
    337       3.6960      0.00000
    338       3.7191      0.00000
    339       3.7683      0.00000
    340       3.8666      0.00000
    341       3.8798      0.00000
    342       3.8849      0.00000
    343       3.9381      0.00000
    344       3.9481      0.00000
    345       3.9695      0.00000
    346       4.0087      0.00000
    347       4.0514      0.00000
    348       4.0808      0.00000
    349       4.0832      0.00000
    350       4.1218      0.00000
    351       4.1408      0.00000
    352       4.2616      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.658  -0.239  -0.000  -0.002   0.004  -0.000  -0.002   0.003
 -0.239  -1.902  -0.000  -0.002   0.006  -0.000  -0.002   0.006
 -0.000  -0.000 -17.197   0.000  -0.000 -16.935   0.000  -0.000
 -0.002  -0.002   0.000 -17.210  -0.003   0.000 -16.948  -0.003
  0.004   0.006  -0.000  -0.003 -17.213  -0.000  -0.003 -16.950
 -0.000  -0.000 -16.935   0.000  -0.000 -16.670   0.000  -0.000
 -0.002  -0.002   0.000 -16.948  -0.003   0.000 -16.682  -0.003
  0.003   0.006  -0.000  -0.003 -16.950  -0.000  -0.003 -16.684
 -0.000  -0.000   0.005   0.000  -0.000   0.004   0.000  -0.000
  0.000   0.000  -0.002  -0.000   0.000  -0.002  -0.000   0.000
 -0.003  -0.001   0.000  -0.003  -0.003   0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.005  -0.001
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.037   0.087   0.000   0.038  -0.088   0.000   0.000   0.002   0.002   0.004
 -0.006   0.209   0.000   0.070  -0.247   0.000  -0.049   0.194   0.000   0.000  -0.009  -0.010  -0.012
  0.000   0.000   3.872   0.000   0.000  -1.772   0.000   0.000  -0.081   0.057   0.000   0.000   0.000
 -0.037   0.070   0.000   2.840  -0.345   0.000  -0.895   0.300   0.000   0.000   0.010  -0.026  -0.042
  0.087  -0.247   0.000  -0.345   2.787   0.000   0.300  -0.861   0.000   0.000   0.037  -0.023  -0.008
  0.000   0.000  -1.772   0.000   0.000   1.688   0.000   0.000   0.065  -0.047   0.000   0.000   0.000
  0.038  -0.049   0.000  -0.895   0.300   0.000   0.959  -0.258   0.000   0.000  -0.004   0.017   0.037
 -0.088   0.194   0.000   0.300  -0.861   0.000  -0.258   0.944   0.000   0.000  -0.028   0.022  -0.001
  0.000   0.000  -0.081   0.000   0.000   0.065   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.057   0.000   0.000  -0.047   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.010   0.037   0.000  -0.004  -0.028   0.000   0.000   0.002  -0.001   0.000
  0.002  -0.010   0.000  -0.026  -0.023   0.000   0.017   0.022   0.000   0.000  -0.001   0.004   0.002
  0.004  -0.012   0.000  -0.042  -0.008   0.000   0.037  -0.001   0.000   0.000   0.000   0.002   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196581
  Edisp (eV):   -8.19502

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88947.48013 88301.23855-99645.84304     0.00000    -0.00000   430.07756
  Hartree 98172.43472 98096.91996-86251.73082    -0.00000    -0.00000   265.44614
  E(xc)   -2501.74875 -2505.43906 -2507.17667     0.00000     0.00000     0.82399
  Local  ************************178167.56017     0.00000     0.00000  -644.75291
  n-local  -662.52262  -679.05849  -683.16110     0.00000    -0.00000    -2.59174
  augment   151.65138   159.80764   160.85910    -0.00000     0.00000    -2.21242
  Kinetic 10101.80114 10293.79595 10292.36443    -0.00000     0.00002   -47.78589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.30047    -8.05000    -6.64040     0.00000    -0.00000     0.16342
  -------------------------------------------------------------------------------------
  Total      -6.54989     7.75299    -5.12041     0.00000     0.00000    -0.83184
  in kB      -2.84817     3.37133    -2.22657     0.00000     0.00000    -0.36172
  external pressure =       -0.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.217E+03 0.666E-11 0.803E+03   -.214E+03 -.412E-13 -.804E+03   -.223E+01 0.000E+00 0.899E+00   0.892E-01 -.362E-12 -.853E-02
   -.135E+03 0.130E-11 -.409E+02   0.137E+03 -.130E-12 0.379E+02   -.144E+01 0.000E+00 0.272E+01   -.714E-02 -.703E-12 0.219E+00
   0.463E+01 -.639E+00 0.115E+03   -.545E+01 0.299E+00 -.120E+03   0.744E+00 0.459E+00 0.411E+01   0.560E-01 -.157E+00 0.336E+00
   0.463E+01 0.639E+00 0.115E+03   -.545E+01 -.299E+00 -.120E+03   0.744E+00 -.459E+00 0.411E+01   0.560E-01 0.157E+00 0.336E+00
   -.121E+03 0.106E-11 0.891E+02   0.120E+03 0.118E-12 -.918E+02   0.113E+01 0.000E+00 0.230E+01   -.396E-01 -.863E-13 0.201E+00
   0.142E+03 0.382E-12 0.124E+04   -.138E+03 -.364E-13 -.124E+04   -.335E+01 0.000E+00 -.374E+01   -.290E+00 0.458E-12 -.236E+00
   -.143E+03 -.110E+03 0.973E+03   0.143E+03 0.109E+03 -.974E+03   0.217E+00 0.994E+00 0.629E+00   -.213E+00 0.256E+00 0.641E-01
   -.143E+03 0.110E+03 0.973E+03   0.143E+03 -.109E+03 -.974E+03   0.217E+00 -.994E+00 0.629E+00   -.213E+00 -.256E+00 0.641E-01
   0.163E+02 -.156E+02 0.952E+02   -.164E+02 0.157E+02 -.972E+02   -.123E-01 -.545E-02 0.200E+01   -.163E-03 -.336E-01 0.152E-01
   0.163E+02 0.156E+02 0.952E+02   -.164E+02 -.157E+02 -.972E+02   -.123E-01 0.545E-02 0.200E+01   -.163E-03 0.336E-01 0.152E-01
   0.128E+02 0.201E+02 -.187E+03   -.132E+02 -.191E+02 0.187E+03   0.512E+00 -.955E+00 0.937E-01   0.322E-02 -.347E-01 0.370E-01
   0.128E+02 -.201E+02 -.187E+03   -.132E+02 0.191E+02 0.187E+03   0.512E+00 0.955E+00 0.937E-01   0.322E-02 0.347E-01 0.370E-01
   -.100E+02 -.119E-11 -.228E+03   0.963E+01 -.674E-18 0.228E+03   0.565E+00 0.000E+00 0.663E+00   0.348E-02 -.436E-12 0.220E-01
   0.924E+01 -.455E-12 -.244E+03   -.870E+01 -.548E-13 0.241E+03   -.526E+00 0.000E+00 0.334E+01   -.167E-02 0.655E-13 0.499E-01
   0.192E+02 -.633E+01 -.158E+03   -.187E+02 0.673E+01 0.158E+03   -.572E+00 -.555E+00 -.165E+00   -.425E-03 -.266E-01 0.372E-01
   0.192E+02 0.633E+01 -.158E+03   -.187E+02 -.673E+01 0.158E+03   -.572E+00 0.555E+00 -.165E+00   -.425E-03 0.266E-01 0.372E-01
   -.337E+02 0.518E+02 -.303E+03   0.352E+02 -.494E+02 0.297E+03   -.139E+01 -.230E+01 0.588E+01   0.411E-02 -.555E-01 0.120E+00
   -.337E+02 -.518E+02 -.303E+03   0.352E+02 0.494E+02 0.297E+03   -.139E+01 0.230E+01 0.588E+01   0.411E-02 0.555E-01 0.120E+00
   0.490E+00 0.411E+02 -.376E+03   -.293E+00 -.380E+02 0.376E+03   -.233E+00 -.300E+01 0.111E+00   -.138E-01 -.101E+00 0.154E+00
   0.490E+00 -.411E+02 -.376E+03   -.293E+00 0.380E+02 0.376E+03   -.233E+00 0.300E+01 0.111E+00   -.138E-01 0.101E+00 0.154E+00
   0.475E+02 0.283E+02 0.737E+03   -.481E+02 -.266E+02 -.741E+03   0.641E+00 -.190E+01 0.399E+01   -.565E-02 0.829E-01 -.656E-01
   0.475E+02 -.283E+02 0.737E+03   -.481E+02 0.266E+02 -.741E+03   0.641E+00 0.190E+01 0.399E+01   -.565E-02 -.829E-01 -.656E-01
   -.468E+02 0.567E+02 0.632E+03   0.478E+02 -.563E+02 -.636E+03   -.925E+00 -.483E+00 0.487E+01   -.509E-01 0.117E+00 0.226E+00
   -.468E+02 -.567E+02 0.632E+03   0.478E+02 0.563E+02 -.636E+03   -.925E+00 0.483E+00 0.487E+01   -.509E-01 -.117E+00 0.226E+00
   0.133E+03 0.184E-11 -.539E+02   -.133E+03 -.127E-12 0.530E+02   0.459E+00 0.000E+00 0.806E+00   -.132E-02 -.320E-12 0.146E+00
   0.898E+02 0.416E-11 -.803E+03   -.907E+02 -.195E-12 0.803E+03   0.881E+00 0.000E+00 -.273E+00   0.506E-01 0.134E-11 0.711E-01
   0.659E+02 -.855E+02 -.289E+03   -.662E+02 0.865E+02 0.288E+03   0.276E+00 -.919E+00 0.139E+01   -.907E-02 -.435E-01 0.173E+00
   0.659E+02 0.855E+02 -.289E+03   -.662E+02 -.865E+02 0.288E+03   0.276E+00 0.919E+00 0.139E+01   -.907E-02 0.435E-01 0.173E+00
   0.886E+02 -.441E-12 0.190E+03   -.921E+02 0.533E-14 -.195E+03   0.360E+01 0.000E+00 0.444E+01   0.207E-01 0.632E-12 0.211E+00
   0.735E+02 -.178E-12 0.691E+03   -.742E+02 0.195E-13 -.692E+03   0.801E+00 0.000E+00 0.928E+00   -.287E-01 0.194E-12 0.664E-01
   -.398E+02 -.675E+02 0.282E+03   0.394E+02 0.673E+02 -.283E+03   0.457E+00 0.223E-01 0.747E+00   0.277E-01 0.121E+00 0.129E+00
   -.398E+02 0.675E+02 0.282E+03   0.394E+02 -.673E+02 -.283E+03   0.457E+00 -.223E-01 0.747E+00   0.277E-01 -.121E+00 0.129E+00
   0.123E+02 -.738E+02 -.890E+03   -.134E+02 0.929E+02 0.931E+03   0.117E+01 -.189E+02 -.408E+02   -.160E-01 -.141E+00 0.118E+00
   0.123E+02 0.738E+02 -.890E+03   -.134E+02 -.929E+02 0.931E+03   0.117E+01 0.189E+02 -.408E+02   -.160E-01 0.141E+00 0.118E+00
   -.768E+02 0.316E+03 -.459E+03   0.830E+02 -.352E+03 0.467E+03   -.609E+01 0.362E+02 -.776E+01   0.503E-02 -.688E-01 0.902E-01
   -.768E+02 -.316E+03 -.459E+03   0.830E+02 0.352E+03 0.467E+03   -.609E+01 -.362E+02 -.776E+01   0.503E-02 0.688E-01 0.902E-01
   0.217E+03 0.525E+02 -.178E+03   -.256E+03 -.526E+02 0.162E+03   0.390E+02 -.145E-02 0.163E+02   0.215E-01 -.469E-01 0.141E+00
   0.217E+03 -.525E+02 -.178E+03   -.256E+03 0.526E+02 0.162E+03   0.390E+02 0.145E-02 0.163E+02   0.215E-01 0.469E-01 0.141E+00
   -.699E+02 -.974E+02 -.708E+03   0.775E+02 0.115E+03 0.737E+03   -.747E+01 -.178E+02 -.290E+02   0.605E-02 -.530E-01 0.921E-01
   -.699E+02 0.974E+02 -.708E+03   0.775E+02 -.115E+03 0.737E+03   -.747E+01 0.178E+02 -.290E+02   0.605E-02 0.530E-01 0.921E-01
   -.143E+03 0.229E+03 -.473E+03   0.162E+03 -.263E+03 0.473E+03   -.192E+02 0.335E+02 -.100E+01   -.317E-01 -.795E-01 0.187E+00
   -.143E+03 -.229E+03 -.473E+03   0.162E+03 0.263E+03 0.473E+03   -.192E+02 -.335E+02 -.100E+01   -.317E-01 0.795E-01 0.187E+00
   0.255E+03 0.264E+02 -.166E+03   -.293E+03 -.301E+02 0.140E+03   0.382E+02 0.366E+01 0.259E+02   -.825E-02 -.824E-01 0.158E+00
   0.255E+03 -.264E+02 -.166E+03   -.293E+03 0.301E+02 0.140E+03   0.382E+02 -.366E+01 0.259E+02   -.825E-02 0.824E-01 0.158E+00
   -.179E+03 -.590E+02 0.770E+02   0.207E+03 0.740E+02 -.119E+03   -.273E+02 -.149E+02 0.419E+02   -.126E-01 -.167E-01 0.126E+00
   -.179E+03 0.590E+02 0.770E+02   0.207E+03 -.740E+02 -.119E+03   -.273E+02 0.149E+02 0.419E+02   -.126E-01 0.167E-01 0.126E+00
   -.172E+03 -.435E+02 -.623E+02   0.203E+03 0.599E+02 0.287E+02   -.309E+02 -.162E+02 0.335E+02   -.161E-01 -.924E-01 0.161E+00
   -.172E+03 0.435E+02 -.623E+02   0.203E+03 -.599E+02 0.287E+02   -.309E+02 0.162E+02 0.335E+02   -.161E-01 0.924E-01 0.161E+00
   0.770E+02 -.137E-11 -.534E+03   -.546E+02 -.197E-12 0.542E+03   -.225E+02 0.000E+00 -.802E+01   0.599E-01 0.402E-12 0.234E+00
   0.358E+02 0.433E+02 -.378E+01   -.290E+02 -.421E+01 0.139E+02   -.686E+01 -.391E+02 -.103E+02   0.360E-01 -.732E-01 0.124E+00
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 -----------------------------------------------------------------------------------------------
   -.344E+02 0.757E-11 -.218E+03   -.959E-13 -.482E-12 -.966E-12   0.351E+02 0.000E+00 0.210E+03   -.757E+00 -.310E-11 0.844E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.38976      8.02780      1.36390        -0.013196      0.000000      0.010691
      4.35821      8.02780      5.34970        -0.004231      0.000000      0.056590
      5.56998     12.87369      4.30853         0.046444     -0.011068      0.010521
      5.56998      3.18191      4.30853         0.046444      0.011068      0.010521
      1.12826      0.00000      4.71428         0.079200      0.000000     -0.150790
      2.04960      0.00000     -0.38653        -0.041094      0.000000      0.086415
      3.01255      5.57610      1.16361         0.027773     -0.030831     -0.042473
      3.01255     10.47950      1.16361         0.027773      0.030831     -0.042473
      9.51859     11.86486      2.75320        -0.030148      0.007916      0.040692
      9.51859      4.19074      2.75320        -0.030148     -0.007916      0.040692
      1.07529     11.82078      8.47140         0.063958      0.015203     -0.109696
      1.07529      4.23482      8.47140         0.063958     -0.015203     -0.109696
      7.61164      0.00000      9.22994         0.053882      0.000000      0.403743
      3.20303      8.02780      8.82148        -0.017591      0.000000     -0.016974
      5.25998     12.98110      8.09271         0.099063     -0.078941     -0.260436
      5.25998      3.07450      8.09271         0.099063      0.078941     -0.260436
      8.36806     13.58547      7.31296         0.033115      0.045999     -0.406513
      8.36806      2.47013      7.31296         0.033115     -0.045999     -0.406513
      3.49289     10.87745      7.57682        -0.036933     -0.036506      0.012130
      3.49289      5.17815      7.57682        -0.036933      0.036506      0.012130
      9.44680      5.60801      0.48341         0.036788     -0.109184     -0.030004
      9.44680     10.44759      0.48341         0.036788      0.109184     -0.030004
      4.40468      2.66557      1.31668         0.039876     -0.012721      0.342375
      4.40468     13.39003      1.31668         0.039876      0.012721      0.342375
      1.12270      8.02780      5.32507        -0.006346      0.000000      0.066698
      8.36402      8.02780      9.91587        -0.046207      0.000000      0.040534
      3.56275     14.39226      7.13338        -0.052137     -0.038602      0.005716
      3.56275      1.66334      7.13338        -0.052137      0.038602      0.005716
      6.54656      0.00000      4.77702         0.157800      0.000000      0.210785
     -0.23340      0.00000      1.94918         0.088590      0.000000     -0.036244
      5.61832      6.15752      3.51426         0.049397     -0.024077     -0.005704
      5.61832      9.89808      3.51426         0.049397      0.024077     -0.005704
      3.38866     11.57291      8.90566         0.090603      0.111854      0.029321
      3.38866      4.48269      8.90566         0.090603     -0.111854      0.029321
      8.82709     12.22159      7.80614         0.069774     -0.017551      0.058466
      8.82709      3.83401      7.80614         0.069774      0.017551      0.058466
      6.92308     13.49924      7.00874        -0.388966     -0.119335      0.142433
      6.92308      2.55636      7.00874        -0.388966      0.119335      0.142433
      8.54807     14.51213      8.51321         0.055807     -0.125676     -0.048415
      8.54807      1.54347      8.51321         0.055807      0.125676     -0.048415
      3.95988      9.47113      7.80831        -0.004915     -0.081331     -0.136429
      3.95988      6.58447      7.80831        -0.004915      0.081331     -0.136429
      2.11835     10.90423      6.99671         0.045298     -0.077773     -0.059438
      2.11835      5.15137      6.99671         0.045298      0.077773     -0.059438
      9.14430     14.05469      6.18746         0.069162      0.030214      0.217601
      9.14430      2.00091      6.18746         0.069162     -0.030214      0.217601
      4.50398     11.52015      6.72559         0.086765      0.140834      0.120629
      4.50398      4.53545      6.72559         0.086765     -0.140834      0.120629
      1.33520      8.02780      8.28458        -0.008286      0.000000     -0.216544
      8.38996     10.88177      4.38836        -0.052650      0.003031     -0.008332
      8.38996      5.17383      4.38836        -0.052650     -0.003031     -0.008332
      1.45438     13.69172      9.08005        -0.044071      0.023264      0.132367
      1.45438      2.36388      9.08005        -0.044071     -0.023264      0.132367
      6.47409     11.38146      8.92057        -0.042323     -0.072930     -0.066428
      6.47409      4.67414      8.92057        -0.042323      0.072930     -0.066428
      1.58267     10.99170      3.91140        -0.024762     -0.117339     -0.037401
      1.58267      5.06390      3.91140        -0.024762      0.117339     -0.037401
      2.99182      8.02780      2.26658        -0.044882      0.000000     -0.026002
      4.74168      3.79653      0.44669        -0.038459     -0.024279     -0.044378
      4.74168     12.25907      0.44669        -0.038459      0.024279     -0.044378
      0.14425      4.12721      0.71887         0.015799      0.119277     -0.070971
      0.14425     11.92839      0.71887         0.015799     -0.119277     -0.070971
      0.92097      6.22556     -0.30253        -0.145356     -0.049656      0.065362
      0.92097      9.83004     -0.30253        -0.145356      0.049656      0.065362
      8.11098      5.82775     -0.08288         0.101736     -0.021706     -0.009467
      8.11098     10.22785     -0.08288         0.101736      0.021706     -0.009467
      3.59118      1.64694      0.64006        -0.016051      0.030442      0.072051
      3.59118     14.40866      0.64006        -0.016051     -0.030442      0.072051
      5.64473      2.07297      1.91933        -0.072317      0.002743     -0.017045
      5.64473     13.98263      1.91933        -0.072317     -0.002743     -0.017045
      9.46417      6.13575      1.94349         0.001086      0.043294     -0.006298
      9.46417      9.91985      1.94349         0.001086     -0.043294     -0.006298
      3.58058      3.20009      2.53119         0.075711     -0.088634     -0.197394
      3.58058     12.85551      2.53119         0.075711      0.088634     -0.197394
      4.62063      8.02780     10.29998         0.001826      0.000000      0.081493
      6.36748      0.00000     10.75130        -0.181100      0.000000     -0.332208
     -0.36940      0.00000     10.84202        -0.045992      0.000000     -0.145596
      1.19778      2.52581      3.06122        -0.065417     -0.041191     -0.034664
      1.19778     13.52979      3.06122        -0.065417      0.041191     -0.034664
      5.54236     13.73298      9.92875        -0.094174      0.173716      0.086095
      5.54236      2.32262      9.92875        -0.094174     -0.173716      0.086095
      0.54374     10.61485     10.00641        -0.065484     -0.247939      0.105049
      0.54374      5.44075     10.00641        -0.065484      0.247939      0.105049
      8.01170      2.74648      2.75749         0.067419     -0.061658      0.023135
      8.01170     13.30912      2.75749         0.067419      0.061658      0.023135
      5.90292      0.00000      8.12256         0.022219      0.000000     -0.094142
      1.18895      8.02780      7.25272         0.050967      0.000000      0.155833
      0.44964      8.02780      8.73183        -0.043790      0.000000     -0.000199
      7.51361     10.53670      4.04234        -0.042378      0.062140     -0.010555
      7.51361      5.51890      4.04234        -0.042378     -0.062140     -0.010555
      8.89877     10.05786      4.51900         0.024440      0.038677      0.007985
      8.89877      5.99774      4.51900         0.024440     -0.038677      0.007985
      2.18162     14.07208      8.48811        -0.051058     -0.026376      0.057250
      2.18162      1.98352      8.48811        -0.051058      0.026376      0.057250
      0.62228     14.21427      8.93812         0.003194      0.066005     -0.030471
      0.62228      1.84133      8.93812         0.003194     -0.066005     -0.030471
      7.38112     11.52709      8.53624         0.058655     -0.018848     -0.007075
      7.38112      4.52851      8.53624         0.058655      0.018848     -0.007075
      6.20909     10.48961      8.63080        -0.040338      0.016970      0.011267
      6.20909      5.56599      8.63080        -0.040338     -0.016970      0.011267
      1.47699     10.10410      4.32126         0.012510      0.064706     -0.007105
      1.47699      5.95150      4.32126         0.012510     -0.064706     -0.007105
      2.04610     11.54773      4.55941         0.024266     -0.013080     -0.030067
      2.04610      4.50787      4.55941         0.024266      0.013080     -0.030067
      2.19411      8.02780      2.82871         0.048972      0.000000      0.017651
      3.79305      8.02780      2.82288        -0.010966      0.000000     -0.042671
      4.52600      8.02780     11.27022         0.040734      0.000000      0.010194
      5.58958      8.02780     10.10510        -0.054078      0.000000      0.028351
      4.95714      0.00000      8.40021         0.279028      0.000000     -0.216493
     -0.55443      0.00000     11.79201        -0.071086      0.000000      0.117702
      6.56864      0.00000     11.69303        -0.024178      0.000000      0.204385
      0.59877      0.00000     10.76428         0.102480      0.000000     -0.120314
      2.16333      2.76895      2.75149         0.216222      0.004837      0.061723
      2.16333     13.28665      2.75149         0.216222     -0.004837      0.061723
      0.90876      1.81730      2.43606        -0.020170      0.025675      0.085386
      0.90876     14.23830      2.43606        -0.020170     -0.025675      0.085386
      5.96043     13.06998     10.49899         0.029345     -0.086897      0.095203
      5.96043      2.98562     10.49899         0.029345      0.086897      0.095203
      5.77054     14.65985     10.30004         0.010021     -0.021764      0.116896
      5.77054      1.39575     10.30004         0.010021      0.021764      0.116896
     -0.08535      9.82681     10.00761         0.047002      0.145884     -0.080124
     -0.08535      6.22879     10.00761         0.047002     -0.145884     -0.080124
      1.14412     10.47747     10.76162        -0.040407      0.081578     -0.044463
      1.14412      5.57813     10.76162        -0.040407     -0.081578     -0.044463
      8.41007      1.86160      2.55153        -0.088013      0.092177      0.049631
      8.41007     14.19400      2.55153        -0.088013     -0.092177      0.049631
      7.16687      2.70560      2.20994        -0.155583     -0.021850     -0.082507
      7.16687     13.35000      2.20994        -0.155583      0.021850     -0.082507
      7.55453      0.00000      5.59579        -0.133603      0.000000     -0.317559
      5.84423      0.00000      7.13889         0.042686      0.000000      0.093809
 -----------------------------------------------------------------------------------
    total drift:                               -0.008963      0.000000     -0.057100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.2933375039 eV

  energy  without entropy=     -671.2656476738  energy(sigma->0) =     -671.27949259
 
 d Force = 0.2285081E-01[ 0.107E-02, 0.446E-01]  d Energy = 0.2346246E-01-0.612E-03
 d Force =-0.3396434E+02[-0.330E+02,-0.349E+02]  d Ewald  =-0.3396413E+02-0.203E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1690951E-01  (-0.7026646E+00)
 number of electron     559.9999721 magnetization 
 augmentation part       34.6814390 magnetization 

  free energy =  -0.663116214657E+03  energy without entropy=  -0.663090878996E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3587011E-01  (-0.3057491E-01)
 number of electron     559.9999721 magnetization 
 augmentation part       34.5431359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2546
  0.2546

  free energy =  -0.663152084764E+03  energy without entropy=  -0.663105394688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1323267E-01  (-0.3541012E-01)
 number of electron     559.9999721 magnetization 
 augmentation part       34.7003456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5586
  0.9684  0.1489

  free energy =  -0.663138852094E+03  energy without entropy=  -0.663121871520E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.6610557E-02  (-0.2168722E-02)
 number of electron     559.9999720 magnetization 
 augmentation part       34.6953219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6791
  0.1560  1.1195  0.7618

  free energy =  -0.663132241537E+03  energy without entropy=  -0.663112689882E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.4549434E-03  (-0.1305567E-02)
 number of electron     559.9999721 magnetization 
 augmentation part       34.6426856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  1.7809  0.9965  0.1576  0.2045

  free energy =  -0.663132696481E+03  energy without entropy=  -0.663098206511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1615861E-02  (-0.7166754E-02)
 number of electron     559.9999720 magnetization 
 augmentation part       34.6526896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8723
  2.2289  0.8979  0.8979  0.1558  0.1811

  free energy =  -0.663131080620E+03  energy without entropy=  -0.663098082889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.9876191E-03  (-0.4000633E-03)
 number of electron     559.9999720 magnetization 
 augmentation part       34.6526896 magnetization 

  free energy =  -0.663130093001E+03  energy without entropy=  -0.663100546170E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0838       2 -39.0810       3 -38.1705       4 -38.1705       5 -39.2782
       6 -37.6823       7 -36.8141       8 -36.8141       9 -41.5084      10 -41.5084
      11 -44.7404      12 -44.7404      13 -44.2484      14 -45.0273      15 -44.3810
      16 -44.3810      17 -99.8066      18 -99.8066      19-100.0771      20-100.0771
      21 -95.7116      22 -95.7116      23 -95.8155      24 -95.8155      25 -97.2430
      26 -98.4536      27 -97.9512      28 -97.9512      29 -99.1278      30 -95.9928
      31 -95.8190      32 -95.8190      33 -79.5544      34 -79.5544      35 -79.6355
      36 -79.6355      37 -79.4720      38 -79.4720      39 -79.6456      40 -79.6456
      41 -79.9689      42 -79.9689      43 -79.6825      44 -79.6825      45 -78.9819
      46 -78.9819      47 -79.5397      48 -79.5397      49 -80.0768      50 -77.9951
      51 -77.9951      52 -80.0121      53 -80.0121      54 -80.2791      55 -80.2791
      56 -78.4817      57 -78.4817      58 -77.8207      59 -75.2449      60 -75.2449
      61 -75.5334      62 -75.5334      63 -75.2681      64 -75.2681      65 -75.2689
      66 -75.2689      67 -75.4324      68 -75.4324      69 -75.5715      70 -75.5715
      71 -75.5496      72 -75.5496      73 -75.6959      74 -75.6959      75 -81.7484
      76 -79.0887      77 -81.1114      78 -77.2342      79 -77.2342      80 -80.2104
      81 -80.2104      82 -81.1535      83 -81.1535      84 -77.3045      85 -77.3045
      86 -80.3999      87 -42.4080      88 -43.4709      89 -41.0765      90 -41.0765
      91 -41.9526      92 -41.9526      93 -42.9513      94 -42.9513      95 -43.4821
      96 -43.4821      97 -43.4819      98 -43.4819      99 -44.2039     100 -44.2039
     101 -42.0847     102 -42.0847     103 -42.4017     104 -42.4017     105 -41.7534
     106 -41.8192     107 -45.4377     108 -45.0318     109 -43.9416     110 -45.1039
     111 -43.8237     112 -44.9469     113 -39.5830     114 -39.5830     115 -41.0075
     116 -41.0075     117 -44.2883     118 -44.2883     119 -42.8900     120 -42.8900
     121 -43.9977     122 -43.9977     123 -45.0560     124 -45.0560     125 -40.8662
     126 -40.8662     127 -40.2189     128 -40.2189     129 -42.6432     130 -43.7972
 
 
 
 E-fermi :  -1.6061     XC(G=0):  -4.2122     alpha+bet : -3.1975

 Fermi energy:        -1.6061374359

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9735      2.00000
      2     -31.8221      2.00000
      3     -30.9045      2.00000
      4     -30.9045      2.00000
      5     -30.4031      2.00000
      6     -29.8011      2.00000
      7     -29.5619      2.00000
      8     -29.5601      2.00000
      9     -28.5818      2.00000
     10     -28.5751      2.00000
     11     -28.1878      2.00000
     12     -28.1797      2.00000
     13     -26.2833      2.00000
     14     -25.7991      2.00000
     15     -25.6962      2.00000
     16     -25.6902      2.00000
     17     -25.1245      2.00000
     18     -25.0108      2.00000
     19     -25.0016      2.00000
     20     -24.7981      2.00000
     21     -24.7622      2.00000
     22     -24.6645      2.00000
     23     -24.6587      2.00000
     24     -24.5659      2.00000
     25     -24.5375      2.00000
     26     -24.4931      2.00000
     27     -24.3771      2.00000
     28     -24.3741      2.00000
     29     -24.1707      2.00000
     30     -24.1686      2.00000
     31     -24.1069      2.00000
     32     -24.1061      2.00000
     33     -24.0707      2.00000
     34     -24.0703      2.00000
     35     -24.0533      2.00000
     36     -24.0526      2.00000
     37     -23.9928      2.00000
     38     -23.9894      2.00000
     39     -23.9239      2.00000
     40     -23.8810      2.00000
     41     -23.1737      2.00000
     42     -23.1719      2.00000
     43     -23.1001      2.00000
     44     -22.6242      2.00000
     45     -22.6238      2.00000
     46     -22.5341      2.00000
     47     -21.9733      2.00000
     48     -21.9676      2.00000
     49     -21.7489      2.00000
     50     -21.7479      2.00000
     51     -20.1326      2.00000
     52     -20.1231      2.00000
     53     -20.1204      2.00000
     54     -20.1154      2.00000
     55     -20.0249      2.00000
     56     -20.0221      2.00000
     57     -20.0069      2.00000
     58     -20.0056      2.00000
     59     -19.8085      2.00000
     60     -19.8066      2.00000
     61     -19.6171      2.00000
     62     -19.6099      2.00000
     63     -19.2071      2.00000
     64     -17.9627      2.00000
     65     -17.7171      2.00000
     66     -17.5459      2.00000
     67     -16.7991      2.00000
     68     -15.7554      2.00000
     69     -15.7546      2.00000
     70     -15.6459      2.00000
     71     -15.5146      2.00000
     72     -15.4140      2.00000
     73     -15.4002      2.00000
     74     -15.2707      2.00000
     75     -15.0616      2.00000
     76     -15.0514      2.00000
     77     -14.5321      2.00000
     78     -14.5025      2.00000
     79     -14.4096      2.00000
     80     -14.4022      2.00000
     81     -14.3766      2.00000
     82     -14.3707      2.00000
     83     -14.2628      2.00000
     84     -14.1731      2.00000
     85     -14.0689      2.00000
     86     -14.0644      2.00000
     87     -13.9652      2.00000
     88     -13.9576      2.00000
     89     -13.9130      2.00000
     90     -13.8968      2.00000
     91     -13.6240      2.00000
     92     -13.5181      2.00000
     93     -13.4330      2.00000
     94     -13.3481      2.00000
     95     -13.3008      2.00000
     96     -13.2453      2.00000
     97     -13.1800      2.00000
     98     -13.1671      2.00000
     99     -13.1618      2.00000
    100     -13.1125      2.00000
    101     -13.0780      2.00000
    102     -13.0178      2.00000
    103     -13.0161      2.00000
    104     -13.0134      2.00000
    105     -12.8850      2.00000
    106     -12.8462      2.00000
    107     -12.6590      2.00000
    108     -12.5825      2.00000
    109     -12.4746      2.00000
    110     -12.4529      2.00000
    111     -12.0444      2.00000
    112     -11.9465      2.00000
    113     -11.7680      2.00000
    114     -11.6683      2.00000
    115     -11.6594      2.00000
    116     -11.5943      2.00000
    117     -11.5129      2.00000
    118     -11.4725      2.00000
    119     -11.3221      2.00000
    120     -11.2938      2.00000
    121     -11.2875      2.00000
    122     -11.1753      2.00000
    123     -11.1210      2.00000
    124     -10.8922      2.00000
    125     -10.8596      2.00000
    126     -10.8411      2.00000
    127     -10.6773      2.00000
    128     -10.6194      2.00000
    129     -10.5802      2.00000
    130     -10.5190      2.00000
    131     -10.4515      2.00000
    132     -10.3393      2.00000
    133     -10.2653      2.00000
    134     -10.2362      2.00000
    135     -10.2344      2.00000
    136     -10.2312      2.00000
    137     -10.1275      2.00000
    138      -9.8599      2.00000
    139      -9.7294      2.00000
    140      -9.6425      2.00000
    141      -9.6151      2.00000
    142      -9.6112      2.00000
    143      -9.5951      2.00000
    144      -9.5393      2.00000
    145      -9.4292      2.00000
    146      -9.4063      2.00000
    147      -9.3384      2.00000
    148      -9.2767      2.00000
    149      -9.1589      2.00000
    150      -9.0684      2.00000
    151      -9.0672      2.00000
    152      -8.7997      2.00000
    153      -8.6851      2.00000
    154      -8.6425      2.00000
    155      -8.6269      2.00000
    156      -8.5386      2.00000
    157      -8.4109      2.00000
    158      -8.3900      2.00000
    159      -8.2845      2.00000
    160      -8.2359      2.00000
    161      -8.2264      2.00000
    162      -8.0963      2.00000
    163      -8.0800      2.00000
    164      -8.0319      2.00000
    165      -7.9982      2.00000
    166      -7.9598      2.00000
    167      -7.9267      2.00000
    168      -7.9211      2.00000
    169      -7.9130      2.00000
    170      -7.8733      2.00000
    171      -7.8126      2.00000
    172      -7.7885      2.00000
    173      -7.7228      2.00000
    174      -7.6929      2.00000
    175      -7.6711      2.00000
    176      -7.6440      2.00000
    177      -7.5420      2.00000
    178      -7.4951      2.00000
    179      -7.4735      2.00000
    180      -7.3718      2.00000
    181      -7.3357      2.00000
    182      -7.3302      2.00000
    183      -7.2449      2.00000
    184      -7.2142      2.00000
    185      -7.2030      2.00000
    186      -7.1731      2.00000
    187      -7.1673      2.00000
    188      -7.0983      2.00000
    189      -7.0777      2.00000
    190      -7.0180      2.00000
    191      -6.9952      2.00000
    192      -6.9691      2.00000
    193      -6.9436      2.00000
    194      -6.9382      2.00000
    195      -6.9170      2.00000
    196      -6.7923      2.00000
    197      -6.7711      2.00000
    198      -6.7012      2.00000
    199      -6.6691      2.00000
    200      -6.6583      2.00000
    201      -6.5722      2.00000
    202      -6.5432      2.00000
    203      -6.5337      2.00000
    204      -6.4452      2.00000
    205      -6.4167      2.00000
    206      -6.3277      2.00000
    207      -6.3245      2.00000
    208      -6.3017      2.00000
    209      -6.2787      2.00000
    210      -6.2635      2.00000
    211      -6.2195      2.00000
    212      -6.1750      2.00000
    213      -6.1673      2.00000
    214      -6.1151      2.00000
    215      -6.1115      2.00000
    216      -6.0835      2.00000
    217      -5.9922      2.00000
    218      -5.9301      2.00000
    219      -5.9044      2.00000
    220      -5.8461      2.00000
    221      -5.7805      2.00000
    222      -5.7656      2.00000
    223      -5.7323      2.00000
    224      -5.6947      2.00000
    225      -5.6119      2.00000
    226      -5.5865      2.00000
    227      -5.5084      2.00000
    228      -5.4840      2.00000
    229      -5.2016      2.00000
    230      -5.1600      2.00000
    231      -5.1122      2.00000
    232      -4.9607      2.00000
    233      -4.9408      2.00000
    234      -4.9101      2.00000
    235      -4.8622      2.00000
    236      -4.8440      2.00000
    237      -4.6885      2.00000
    238      -4.5638      2.00000
    239      -4.5041      2.00000
    240      -4.4386      2.00000
    241      -4.4336      2.00000
    242      -4.1806      2.00000
    243      -4.1392      2.00000
    244      -4.1275      2.00000
    245      -4.0727      2.00000
    246      -4.0616      2.00000
    247      -3.9822      2.00000
    248      -3.8880      2.00000
    249      -3.8825      2.00000
    250      -3.8482      2.00000
    251      -3.8393      2.00000
    252      -3.8389      2.00000
    253      -3.7549      2.00000
    254      -3.7379      2.00000
    255      -3.7252      2.00000
    256      -3.6701      2.00000
    257      -3.6613      2.00000
    258      -3.6535      2.00000
    259      -3.6344      2.00000
    260      -3.6001      2.00000
    261      -3.5619      2.00000
    262      -3.5376      2.00000
    263      -3.5244      2.00000
    264      -3.5112      2.00000
    265      -3.4998      2.00000
    266      -3.4484      2.00000
    267      -3.3431      2.00000
    268      -3.2395      2.00000
    269      -2.1554      2.00000
    270      -2.1291      2.00000
    271      -2.0921      2.00000
    272      -2.0665      2.00000
    273      -1.9386      2.00000
    274      -1.9208      2.00000
    275      -1.8029      2.00000
    276      -1.7828      2.00000
    277      -1.7689      2.00000
    278      -1.6907      1.98325
    279      -1.6869      1.97764
    280      -1.6465      1.74648
    281      -1.5853      0.55524
    282      -0.8387      0.00000
    283      -0.2151      0.00000
    284       0.1733      0.00000
    285       0.2312      0.00000
    286       0.5692      0.00000
    287       0.6803      0.00000
    288       0.7021      0.00000
    289       0.8356      0.00000
    290       1.1408      0.00000
    291       1.1494      0.00000
    292       1.4438      0.00000
    293       1.6047      0.00000
    294       1.6276      0.00000
    295       1.7200      0.00000
    296       1.8281      0.00000
    297       1.9541      0.00000
    298       2.0151      0.00000
    299       2.0583      0.00000
    300       2.2134      0.00000
    301       2.2698      0.00000
    302       2.3477      0.00000
    303       2.3587      0.00000
    304       2.3700      0.00000
    305       2.4927      0.00000
    306       2.5227      0.00000
    307       2.5557      0.00000
    308       2.6277      0.00000
    309       2.6892      0.00000
    310       2.7219      0.00000
    311       2.7766      0.00000
    312       2.8097      0.00000
    313       2.9298      0.00000
    314       2.9406      0.00000
    315       2.9829      0.00000
    316       3.0341      0.00000
    317       3.0489      0.00000
    318       3.0686      0.00000
    319       3.0720      0.00000
    320       3.1220      0.00000
    321       3.1805      0.00000
    322       3.2150      0.00000
    323       3.2191      0.00000
    324       3.2489      0.00000
    325       3.3321      0.00000
    326       3.3359      0.00000
    327       3.4204      0.00000
    328       3.4414      0.00000
    329       3.4847      0.00000
    330       3.5159      0.00000
    331       3.5493      0.00000
    332       3.6061      0.00000
    333       3.6073      0.00000
    334       3.6485      0.00000
    335       3.6684      0.00000
    336       3.7551      0.00000
    337       3.7600      0.00000
    338       3.8079      0.00000
    339       3.8521      0.00000
    340       3.8614      0.00000
    341       3.8878      0.00000
    342       3.8938      0.00000
    343       3.9192      0.00000
    344       3.9684      0.00000
    345       4.0295      0.00000
    346       4.0361      0.00000
    347       4.0786      0.00000
    348       4.1270      0.00000
    349       4.1664      0.00000
    350       4.1904      0.00000
    351       4.2105      0.00000
    352       4.2274      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9735      2.00000
      2     -31.8221      2.00000
      3     -30.9045      2.00000
      4     -30.9045      2.00000
      5     -30.4031      2.00000
      6     -29.8011      2.00000
      7     -29.5619      2.00000
      8     -29.5601      2.00000
      9     -28.5817      2.00000
     10     -28.5750      2.00000
     11     -28.1879      2.00000
     12     -28.1798      2.00000
     13     -26.2833      2.00000
     14     -25.7991      2.00000
     15     -25.6963      2.00000
     16     -25.6902      2.00000
     17     -25.1246      2.00000
     18     -25.0112      2.00000
     19     -25.0019      2.00000
     20     -24.7978      2.00000
     21     -24.7620      2.00000
     22     -24.6655      2.00000
     23     -24.6592      2.00000
     24     -24.5645      2.00000
     25     -24.5366      2.00000
     26     -24.4929      2.00000
     27     -24.3766      2.00000
     28     -24.3733      2.00000
     29     -24.1705      2.00000
     30     -24.1684      2.00000
     31     -24.1068      2.00000
     32     -24.1061      2.00000
     33     -24.0749      2.00000
     34     -24.0747      2.00000
     35     -24.0475      2.00000
     36     -24.0468      2.00000
     37     -23.9955      2.00000
     38     -23.9920      2.00000
     39     -23.9236      2.00000
     40     -23.8808      2.00000
     41     -23.1737      2.00000
     42     -23.1719      2.00000
     43     -23.1001      2.00000
     44     -22.6242      2.00000
     45     -22.6237      2.00000
     46     -22.5340      2.00000
     47     -21.9913      2.00000
     48     -21.9856      2.00000
     49     -21.7277      2.00000
     50     -21.7269      2.00000
     51     -20.1325      2.00000
     52     -20.1226      2.00000
     53     -20.1205      2.00000
     54     -20.1160      2.00000
     55     -20.0230      2.00000
     56     -20.0200      2.00000
     57     -20.0080      2.00000
     58     -20.0069      2.00000
     59     -19.8138      2.00000
     60     -19.8117      2.00000
     61     -19.6171      2.00000
     62     -19.6100      2.00000
     63     -19.2071      2.00000
     64     -17.9626      2.00000
     65     -17.7181      2.00000
     66     -17.5467      2.00000
     67     -16.7989      2.00000
     68     -15.7558      2.00000
     69     -15.7545      2.00000
     70     -15.6458      2.00000
     71     -15.5144      2.00000
     72     -15.4143      2.00000
     73     -15.4007      2.00000
     74     -15.2708      2.00000
     75     -15.0615      2.00000
     76     -15.0501      2.00000
     77     -14.5247      2.00000
     78     -14.4988      2.00000
     79     -14.4073      2.00000
     80     -14.4003      2.00000
     81     -14.3775      2.00000
     82     -14.3725      2.00000
     83     -14.2652      2.00000
     84     -14.1681      2.00000
     85     -14.0731      2.00000
     86     -14.0532      2.00000
     87     -13.9731      2.00000
     88     -13.9650      2.00000
     89     -13.9128      2.00000
     90     -13.8970      2.00000
     91     -13.6248      2.00000
     92     -13.5197      2.00000
     93     -13.4334      2.00000
     94     -13.3486      2.00000
     95     -13.3012      2.00000
     96     -13.2446      2.00000
     97     -13.1801      2.00000
     98     -13.1666      2.00000
     99     -13.1618      2.00000
    100     -13.1130      2.00000
    101     -13.0778      2.00000
    102     -13.0176      2.00000
    103     -13.0164      2.00000
    104     -13.0105      2.00000
    105     -12.8656      2.00000
    106     -12.8243      2.00000
    107     -12.6471      2.00000
    108     -12.6104      2.00000
    109     -12.4840      2.00000
    110     -12.4629      2.00000
    111     -12.0172      2.00000
    112     -11.9904      2.00000
    113     -11.7574      2.00000
    114     -11.7114      2.00000
    115     -11.6994      2.00000
    116     -11.5899      2.00000
    117     -11.4945      2.00000
    118     -11.4615      2.00000
    119     -11.3186      2.00000
    120     -11.2814      2.00000
    121     -11.2777      2.00000
    122     -11.1670      2.00000
    123     -11.1179      2.00000
    124     -10.9012      2.00000
    125     -10.8741      2.00000
    126     -10.8550      2.00000
    127     -10.6711      2.00000
    128     -10.6119      2.00000
    129     -10.5701      2.00000
    130     -10.3392      2.00000
    131     -10.3186      2.00000
    132     -10.3075      2.00000
    133     -10.2651      2.00000
    134     -10.2523      2.00000
    135     -10.2070      2.00000
    136     -10.2068      2.00000
    137     -10.1217      2.00000
    138     -10.0078      2.00000
    139      -9.8736      2.00000
    140      -9.8562      2.00000
    141      -9.7215      2.00000
    142      -9.6635      2.00000
    143      -9.6369      2.00000
    144      -9.6078      2.00000
    145      -9.5833      2.00000
    146      -9.4622      2.00000
    147      -9.3204      2.00000
    148      -8.9930      2.00000
    149      -8.9809      2.00000
    150      -8.9073      2.00000
    151      -8.8633      2.00000
    152      -8.8414      2.00000
    153      -8.7786      2.00000
    154      -8.6162      2.00000
    155      -8.5393      2.00000
    156      -8.5063      2.00000
    157      -8.4001      2.00000
    158      -8.3889      2.00000
    159      -8.3329      2.00000
    160      -8.2483      2.00000
    161      -8.2017      2.00000
    162      -8.1574      2.00000
    163      -8.1357      2.00000
    164      -8.0818      2.00000
    165      -8.0613      2.00000
    166      -8.0342      2.00000
    167      -7.9526      2.00000
    168      -7.9251      2.00000
    169      -7.8738      2.00000
    170      -7.8541      2.00000
    171      -7.8366      2.00000
    172      -7.7411      2.00000
    173      -7.7200      2.00000
    174      -7.6686      2.00000
    175      -7.6488      2.00000
    176      -7.6290      2.00000
    177      -7.5702      2.00000
    178      -7.4425      2.00000
    179      -7.4306      2.00000
    180      -7.3891      2.00000
    181      -7.3735      2.00000
    182      -7.3267      2.00000
    183      -7.2252      2.00000
    184      -7.1989      2.00000
    185      -7.1959      2.00000
    186      -7.1829      2.00000
    187      -7.1606      2.00000
    188      -7.1366      2.00000
    189      -7.0961      2.00000
    190      -7.0049      2.00000
    191      -6.9944      2.00000
    192      -6.9797      2.00000
    193      -6.9719      2.00000
    194      -6.9655      2.00000
    195      -6.9416      2.00000
    196      -6.7857      2.00000
    197      -6.7700      2.00000
    198      -6.6997      2.00000
    199      -6.6939      2.00000
    200      -6.6880      2.00000
    201      -6.5611      2.00000
    202      -6.5451      2.00000
    203      -6.5339      2.00000
    204      -6.3851      2.00000
    205      -6.3549      2.00000
    206      -6.3465      2.00000
    207      -6.3312      2.00000
    208      -6.3206      2.00000
    209      -6.2845      2.00000
    210      -6.2492      2.00000
    211      -6.2300      2.00000
    212      -6.1758      2.00000
    213      -6.1387      2.00000
    214      -6.1145      2.00000
    215      -6.0945      2.00000
    216      -6.0846      2.00000
    217      -5.9927      2.00000
    218      -5.9280      2.00000
    219      -5.8490      2.00000
    220      -5.8313      2.00000
    221      -5.8268      2.00000
    222      -5.7776      2.00000
    223      -5.7407      2.00000
    224      -5.7043      2.00000
    225      -5.6112      2.00000
    226      -5.5939      2.00000
    227      -5.4794      2.00000
    228      -5.4625      2.00000
    229      -5.2070      2.00000
    230      -5.1585      2.00000
    231      -5.1105      2.00000
    232      -4.9646      2.00000
    233      -4.9388      2.00000
    234      -4.9085      2.00000
    235      -4.8577      2.00000
    236      -4.8408      2.00000
    237      -4.7034      2.00000
    238      -4.5862      2.00000
    239      -4.5523      2.00000
    240      -4.4679      2.00000
    241      -4.4256      2.00000
    242      -4.1803      2.00000
    243      -4.1643      2.00000
    244      -4.0888      2.00000
    245      -4.0427      2.00000
    246      -4.0279      2.00000
    247      -3.9855      2.00000
    248      -3.9261      2.00000
    249      -3.9258      2.00000
    250      -3.8546      2.00000
    251      -3.8269      2.00000
    252      -3.7958      2.00000
    253      -3.7805      2.00000
    254      -3.7366      2.00000
    255      -3.7284      2.00000
    256      -3.7182      2.00000
    257      -3.6640      2.00000
    258      -3.6378      2.00000
    259      -3.6335      2.00000
    260      -3.5921      2.00000
    261      -3.5772      2.00000
    262      -3.5616      2.00000
    263      -3.5250      2.00000
    264      -3.5102      2.00000
    265      -3.4987      2.00000
    266      -3.4478      2.00000
    267      -3.3473      2.00000
    268      -3.2405      2.00000
    269      -2.1505      2.00000
    270      -2.1214      2.00000
    271      -2.0798      2.00000
    272      -2.0721      2.00000
    273      -1.9271      2.00000
    274      -1.9077      2.00000
    275      -1.8021      2.00000
    276      -1.7942      2.00000
    277      -1.7695      2.00000
    278      -1.6902      1.98263
    279      -1.6897      1.98183
    280      -1.6488      1.77295
    281      -1.3465      0.00000
    282      -0.7461      0.00000
    283      -0.3723      0.00000
    284      -0.0604      0.00000
    285       0.0450      0.00000
    286       0.4127      0.00000
    287       0.6733      0.00000
    288       0.8463      0.00000
    289       1.0303      0.00000
    290       1.2371      0.00000
    291       1.3069      0.00000
    292       1.4370      0.00000
    293       1.5713      0.00000
    294       1.6410      0.00000
    295       1.7547      0.00000
    296       1.7577      0.00000
    297       1.9360      0.00000
    298       1.9973      0.00000
    299       2.1740      0.00000
    300       2.2344      0.00000
    301       2.2798      0.00000
    302       2.3781      0.00000
    303       2.4395      0.00000
    304       2.4912      0.00000
    305       2.5030      0.00000
    306       2.5815      0.00000
    307       2.6687      0.00000
    308       2.6746      0.00000
    309       2.7126      0.00000
    310       2.7513      0.00000
    311       2.7856      0.00000
    312       2.7927      0.00000
    313       2.9127      0.00000
    314       2.9273      0.00000
    315       2.9776      0.00000
    316       3.0044      0.00000
    317       3.0290      0.00000
    318       3.0608      0.00000
    319       3.1068      0.00000
    320       3.1265      0.00000
    321       3.1642      0.00000
    322       3.2026      0.00000
    323       3.2441      0.00000
    324       3.2965      0.00000
    325       3.3004      0.00000
    326       3.3671      0.00000
    327       3.3870      0.00000
    328       3.3914      0.00000
    329       3.4414      0.00000
    330       3.5387      0.00000
    331       3.5393      0.00000
    332       3.5568      0.00000
    333       3.5894      0.00000
    334       3.6072      0.00000
    335       3.6388      0.00000
    336       3.6608      0.00000
    337       3.6801      0.00000
    338       3.7114      0.00000
    339       3.7628      0.00000
    340       3.8637      0.00000
    341       3.8647      0.00000
    342       3.8847      0.00000
    343       3.9227      0.00000
    344       3.9416      0.00000
    345       3.9665      0.00000
    346       4.0066      0.00000
    347       4.0463      0.00000
    348       4.0783      0.00000
    349       4.0807      0.00000
    350       4.1255      0.00000
    351       4.1364      0.00000
    352       4.2647      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.658  -0.239   0.000  -0.002   0.004   0.000  -0.002   0.004
 -0.239  -1.902   0.000  -0.002   0.006   0.000  -0.002   0.006
  0.000   0.000 -17.196  -0.000  -0.000 -16.934  -0.000  -0.000
 -0.002  -0.002  -0.000 -17.210  -0.004  -0.000 -16.947  -0.003
  0.004   0.006  -0.000  -0.004 -17.212  -0.000  -0.003 -16.949
  0.000   0.000 -16.934  -0.000  -0.000 -16.669  -0.000  -0.000
 -0.002  -0.002  -0.000 -16.947  -0.003  -0.000 -16.681  -0.003
  0.004   0.006  -0.000  -0.003 -16.949  -0.000  -0.003 -16.683
 -0.000  -0.000   0.005   0.000   0.000   0.005   0.000   0.000
 -0.000  -0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.005  -0.001
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.037   0.087   0.000   0.037  -0.088   0.000   0.000   0.002   0.002   0.004
 -0.006   0.209   0.000   0.067  -0.246   0.000  -0.047   0.193   0.000   0.000  -0.009  -0.010  -0.012
  0.000   0.000   3.866   0.000   0.000  -1.767   0.000   0.000  -0.081   0.056   0.000   0.000   0.000
 -0.037   0.067   0.000   2.838  -0.346   0.000  -0.893   0.301   0.000   0.000   0.010  -0.026  -0.042
  0.087  -0.246   0.000  -0.346   2.787   0.000   0.301  -0.860   0.000   0.000   0.037  -0.023  -0.008
  0.000   0.000  -1.767   0.000   0.000   1.682   0.000   0.000   0.065  -0.046   0.000   0.000   0.000
  0.037  -0.047   0.000  -0.893   0.301   0.000   0.957  -0.258   0.000   0.000  -0.004   0.016   0.036
 -0.088   0.193   0.000   0.301  -0.860   0.000  -0.258   0.943   0.000   0.000  -0.028   0.022  -0.001
  0.000   0.000  -0.081   0.000   0.000   0.065   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.056   0.000   0.000  -0.046   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.010   0.037   0.000  -0.004  -0.028   0.000   0.000   0.002  -0.001   0.000
  0.002  -0.010   0.000  -0.026  -0.023   0.000   0.016   0.022   0.000   0.000  -0.001   0.004   0.002
  0.004  -0.012   0.000  -0.042  -0.008   0.000   0.036  -0.001   0.000   0.000   0.000   0.002   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196597
  Edisp (eV):   -8.19503

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88958.93759 88318.58426-99655.66085    -0.00000     0.00000   428.59130
  Hartree 98174.20783 98107.06873-86254.32099    -0.00000    -0.00000   266.11594
  E(xc)   -2501.95305 -2505.63651 -2507.38304     0.00000    -0.00000     0.83008
  Local  ************************178179.34172     0.00000     0.00000  -644.01271
  n-local  -662.50289  -679.24359  -683.11988     0.00000    -0.00000    -2.70273
  augment   151.69009   159.85250   160.86509    -0.00000     0.00000    -2.26105
  Kinetic 10101.79345 10294.81082 10293.29971    -0.00000     0.00000   -47.93170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.29978    -8.04944    -6.64171     0.00000    -0.00000     0.16927
  -------------------------------------------------------------------------------------
  Total      -6.42312     8.10745    -4.97204     0.00000     0.00000    -1.20161
  in kB      -2.79305     3.52546    -2.16205     0.00000     0.00000    -0.52251
  external pressure =       -0.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.216E+03 0.184E-11 0.804E+03   -.214E+03 0.130E-13 -.805E+03   -.225E+01 0.000E+00 0.893E+00   0.715E-01 -.143E-11 -.512E-01
   -.135E+03 -.133E-11 -.405E+02   0.137E+03 0.805E-14 0.377E+02   -.144E+01 0.000E+00 0.271E+01   -.900E-03 -.620E-12 0.511E-01
   0.444E+01 0.366E+00 0.116E+03   -.526E+01 -.796E+00 -.120E+03   0.747E+00 0.456E+00 0.409E+01   0.385E-01 -.704E-01 0.130E+00
   0.444E+01 -.366E+00 0.116E+03   -.526E+01 0.796E+00 -.120E+03   0.747E+00 -.456E+00 0.409E+01   0.385E-01 0.704E-01 0.130E+00
   -.121E+03 0.501E-11 0.897E+02   0.120E+03 0.933E-14 -.922E+02   0.112E+01 0.000E+00 0.231E+01   -.272E-01 0.252E-12 0.624E-01
   0.141E+03 0.382E-12 0.125E+04   -.138E+03 -.413E-13 -.124E+04   -.337E+01 0.000E+00 -.377E+01   -.160E+00 -.356E-13 -.104E+00
   -.143E+03 -.110E+03 0.973E+03   0.143E+03 0.109E+03 -.974E+03   0.202E+00 0.989E+00 0.646E+00   -.138E+00 0.139E+00 0.510E-02
   -.143E+03 0.110E+03 0.973E+03   0.143E+03 -.109E+03 -.974E+03   0.202E+00 -.989E+00 0.646E+00   -.138E+00 -.139E+00 0.510E-02
   0.165E+02 -.156E+02 0.952E+02   -.165E+02 0.156E+02 -.972E+02   -.140E-01 -.257E-03 0.198E+01   -.118E-02 -.175E-01 -.306E-02
   0.165E+02 0.156E+02 0.952E+02   -.165E+02 -.156E+02 -.972E+02   -.140E-01 0.257E-03 0.198E+01   -.118E-02 0.175E-01 -.306E-02
   0.127E+02 0.203E+02 -.187E+03   -.132E+02 -.193E+02 0.187E+03   0.518E+00 -.983E+00 0.126E+00   0.386E-03 -.110E-01 0.761E-02
   0.127E+02 -.203E+02 -.187E+03   -.132E+02 0.193E+02 0.187E+03   0.518E+00 0.983E+00 0.126E+00   0.386E-03 0.110E-01 0.761E-02
   -.102E+02 -.225E-12 -.228E+03   0.980E+01 -.505E-14 0.228E+03   0.606E+00 0.000E+00 0.576E+00   0.291E-02 0.790E-14 0.532E-02
   0.916E+01 -.805E-12 -.244E+03   -.863E+01 0.111E-13 0.241E+03   -.520E+00 0.000E+00 0.334E+01   -.984E-03 0.484E-13 0.115E-01
   0.194E+02 -.609E+01 -.158E+03   -.188E+02 0.649E+01 0.158E+03   -.605E+00 -.551E+00 -.108E+00   0.297E-03 -.970E-02 0.757E-02
   0.194E+02 0.609E+01 -.158E+03   -.188E+02 -.649E+01 0.158E+03   -.605E+00 0.551E+00 -.108E+00   0.297E-03 0.970E-02 0.757E-02
   -.323E+02 0.527E+02 -.302E+03   0.339E+02 -.503E+02 0.296E+03   -.170E+01 -.249E+01 0.603E+01   0.115E-01 -.167E-01 0.197E-01
   -.323E+02 -.527E+02 -.302E+03   0.339E+02 0.503E+02 0.296E+03   -.170E+01 0.249E+01 0.603E+01   0.115E-01 0.167E-01 0.197E-01
   0.603E+00 0.415E+02 -.377E+03   -.385E+00 -.384E+02 0.377E+03   -.189E+00 -.303E+01 0.110E+00   -.782E-02 -.347E-01 0.352E-01
   0.603E+00 -.415E+02 -.377E+03   -.385E+00 0.384E+02 0.377E+03   -.189E+00 0.303E+01 0.110E+00   -.782E-02 0.347E-01 0.352E-01
   0.480E+02 0.280E+02 0.737E+03   -.486E+02 -.262E+02 -.741E+03   0.554E+00 -.177E+01 0.404E+01   -.126E-01 0.615E-01 -.778E-01
   0.480E+02 -.280E+02 0.737E+03   -.486E+02 0.262E+02 -.741E+03   0.554E+00 0.177E+01 0.404E+01   -.126E-01 -.615E-01 -.778E-01
   -.472E+02 0.564E+02 0.631E+03   0.481E+02 -.560E+02 -.636E+03   -.101E+01 -.450E+00 0.472E+01   -.152E-01 0.661E-01 0.126E+00
   -.472E+02 -.564E+02 0.631E+03   0.481E+02 0.560E+02 -.636E+03   -.101E+01 0.450E+00 0.472E+01   -.152E-01 -.661E-01 0.126E+00
   0.133E+03 -.431E-11 -.534E+02   -.133E+03 0.131E-13 0.526E+02   0.447E+00 0.000E+00 0.800E+00   -.192E-02 -.214E-12 0.288E-01
   0.904E+02 -.694E-11 -.803E+03   -.913E+02 0.302E-13 0.804E+03   0.858E+00 0.000E+00 -.312E+00   0.205E-01 0.760E-12 0.177E-01
   0.664E+02 -.851E+02 -.290E+03   -.667E+02 0.860E+02 0.288E+03   0.258E+00 -.938E+00 0.137E+01   -.793E-02 -.195E-01 0.461E-01
   0.664E+02 0.851E+02 -.290E+03   -.667E+02 -.860E+02 0.288E+03   0.258E+00 0.938E+00 0.137E+01   -.793E-02 0.195E-01 0.461E-01
   0.891E+02 -.280E-11 0.190E+03   -.927E+02 -.551E-13 -.194E+03   0.364E+01 0.000E+00 0.434E+01   0.256E-01 -.395E-12 0.832E-01
   0.740E+02 0.900E-12 0.691E+03   -.747E+02 -.115E-13 -.692E+03   0.803E+00 0.000E+00 0.916E+00   -.142E-01 0.270E-12 0.311E-01
   -.399E+02 -.672E+02 0.283E+03   0.394E+02 0.671E+02 -.284E+03   0.460E+00 0.708E-02 0.766E+00   0.207E-01 0.545E-01 0.292E-01
   -.399E+02 0.672E+02 0.283E+03   0.394E+02 -.671E+02 -.284E+03   0.460E+00 -.708E-02 0.766E+00   0.207E-01 -.545E-01 0.292E-01
   0.123E+02 -.731E+02 -.890E+03   -.133E+02 0.921E+02 0.931E+03   0.110E+01 -.189E+02 -.409E+02   -.347E-02 -.411E-01 0.323E-01
   0.123E+02 0.731E+02 -.890E+03   -.133E+02 -.921E+02 0.931E+03   0.110E+01 0.189E+02 -.409E+02   -.347E-02 0.411E-01 0.323E-01
   -.769E+02 0.316E+03 -.457E+03   0.829E+02 -.352E+03 0.465E+03   -.604E+01 0.360E+02 -.777E+01   0.931E-02 -.228E-01 0.151E-01
   -.769E+02 -.316E+03 -.457E+03   0.829E+02 0.352E+03 0.465E+03   -.604E+01 -.360E+02 -.777E+01   0.931E-02 0.228E-01 0.151E-01
   0.216E+03 0.529E+02 -.180E+03   -.255E+03 -.530E+02 0.164E+03   0.389E+02 0.107E-01 0.159E+02   -.829E-02 -.198E-01 0.330E-01
   0.216E+03 -.529E+02 -.180E+03   -.255E+03 0.530E+02 0.164E+03   0.389E+02 -.107E-01 0.159E+02   -.829E-02 0.198E-01 0.330E-01
   -.699E+02 -.965E+02 -.709E+03   0.774E+02 0.114E+03 0.738E+03   -.748E+01 -.175E+02 -.292E+02   0.107E-01 -.236E-01 0.178E-01
   -.699E+02 0.965E+02 -.709E+03   0.774E+02 -.114E+03 0.738E+03   -.748E+01 0.175E+02 -.292E+02   0.107E-01 0.236E-01 0.178E-01
   -.143E+03 0.229E+03 -.471E+03   0.162E+03 -.263E+03 0.472E+03   -.191E+02 0.335E+02 -.871E+00   -.108E-01 -.324E-01 0.402E-01
   -.143E+03 -.229E+03 -.471E+03   0.162E+03 0.263E+03 0.472E+03   -.191E+02 -.335E+02 -.871E+00   -.108E-01 0.324E-01 0.402E-01
   0.255E+03 0.264E+02 -.166E+03   -.293E+03 -.300E+02 0.140E+03   0.382E+02 0.367E+01 0.259E+02   -.788E-02 -.306E-01 0.332E-01
   0.255E+03 -.264E+02 -.166E+03   -.293E+03 0.300E+02 0.140E+03   0.382E+02 -.367E+01 0.259E+02   -.788E-02 0.306E-01 0.332E-01
   -.180E+03 -.602E+02 0.776E+02   0.208E+03 0.756E+02 -.120E+03   -.276E+02 -.153E+02 0.420E+02   -.187E-02 -.179E-02 0.351E-01
   -.180E+03 0.602E+02 0.776E+02   0.208E+03 -.756E+02 -.120E+03   -.276E+02 0.153E+02 0.420E+02   -.187E-02 0.179E-02 0.351E-01
   -.172E+03 -.433E+02 -.629E+02   0.203E+03 0.597E+02 0.296E+02   -.309E+02 -.162E+02 0.334E+02   -.105E-03 -.277E-01 0.431E-01
   -.172E+03 0.433E+02 -.629E+02   0.203E+03 -.597E+02 0.296E+02   -.309E+02 0.162E+02 0.334E+02   -.105E-03 0.277E-01 0.431E-01
   0.771E+02 0.853E-12 -.534E+03   -.546E+02 0.232E-14 0.542E+03   -.225E+02 0.000E+00 -.807E+01   0.200E-01 0.388E-12 0.461E-01
   0.358E+02 0.434E+02 -.366E+01   -.291E+02 -.435E+01 0.138E+02   -.673E+01 -.391E+02 -.102E+02   0.145E-01 -.255E-01 0.254E-01
   0.358E+02 -.434E+02 -.366E+01   -.291E+02 0.435E+01 0.138E+02   -.673E+01 0.391E+02 -.102E+02   0.145E-01 0.255E-01 0.254E-01
   -.773E+02 -.108E+02 -.740E+03   0.858E+02 -.987E+01 0.767E+03   -.843E+01 0.208E+02 -.266E+02   -.791E-02 -.286E-01 0.212E-01
   -.773E+02 0.108E+02 -.740E+03   0.858E+02 0.987E+01 0.767E+03   -.843E+01 -.208E+02 -.266E+02   -.791E-02 0.286E-01 0.212E-01
   -.263E+02 0.142E+03 -.702E+03   0.980E+01 -.118E+03 0.729E+03   0.165E+02 -.239E+02 -.270E+02   0.353E-02 -.348E-01 0.172E-01
   -.263E+02 -.142E+03 -.702E+03   0.980E+01 0.118E+03 0.729E+03   0.165E+02 0.239E+02 -.270E+02   0.353E-02 0.348E-01 0.172E-01
   -.923E+01 0.239E+02 0.139E+03   -.352E+00 -.148E+02 -.178E+03   0.959E+01 -.906E+01 0.387E+02   -.270E-01 -.447E-01 0.217E-01
   -.923E+01 -.239E+02 0.139E+03   -.352E+00 0.148E+02 -.178E+03   0.959E+01 0.906E+01 0.387E+02   -.270E-01 0.447E-01 0.217E-01
   -.619E+02 0.105E-11 0.481E+03   0.616E+02 -.663E-14 -.526E+03   0.348E+00 0.000E+00 0.443E+02   -.234E-01 -.613E-12 -.150E-02
   -.145E+03 -.180E+03 0.938E+03   0.159E+03 0.216E+03 -.969E+03   -.137E+02 -.354E+02 0.306E+02   0.240E-01 0.124E+00 -.427E-01
   -.145E+03 0.180E+03 0.938E+03   0.159E+03 -.216E+03 -.969E+03   -.137E+02 0.354E+02 0.306E+02   0.240E-01 -.124E+00 -.427E-01
   0.338E+01 0.318E+03 0.733E+03   0.491E+01 -.360E+03 -.736E+03   -.824E+01 0.412E+02 0.308E+01   -.312E-01 0.134E+00 -.312E-01
   0.338E+01 -.318E+03 0.733E+03   0.491E+01 0.360E+03 -.736E+03   -.824E+01 -.412E+02 0.308E+01   -.312E-01 -.134E+00 -.312E-01
   -.189E+03 -.117E+03 0.979E+03   0.223E+03 0.138E+03 -.101E+04   -.335E+02 -.220E+02 0.282E+02   -.926E-01 0.227E-01 0.197E-01
   -.189E+03 0.117E+03 0.979E+03   0.223E+03 -.138E+03 -.101E+04   -.335E+02 0.220E+02 0.282E+02   -.926E-01 -.227E-01 0.197E-01
   0.315E+03 0.118E+02 0.901E+03   -.360E+03 -.664E+01 -.922E+03   0.442E+02 -.521E+01 0.209E+02   0.101E+00 0.356E-01 0.111E-02
   0.315E+03 -.118E+02 0.901E+03   -.360E+03 0.664E+01 -.922E+03   0.442E+02 0.521E+01 0.209E+02   0.101E+00 -.356E-01 0.111E-02
   0.813E+02 0.186E+03 0.812E+03   -.105E+03 -.218E+03 -.833E+03   0.238E+02 0.320E+02 0.213E+02   -.762E-01 0.449E-02 -.110E-01
   0.813E+02 -.186E+03 0.812E+03   -.105E+03 0.218E+03 -.833E+03   0.238E+02 -.320E+02 0.213E+02   -.762E-01 -.449E-02 -.110E-01
   -.216E+03 0.199E+03 0.494E+03   0.249E+03 -.221E+03 -.480E+03   -.333E+02 0.220E+02 -.142E+02   0.942E-01 0.242E-01 0.835E-01
   -.216E+03 -.199E+03 0.494E+03   0.249E+03 0.221E+03 -.480E+03   -.333E+02 -.220E+02 -.142E+02   0.942E-01 -.242E-01 0.835E-01
   0.390E+02 -.132E+03 0.249E+03   -.384E+02 0.151E+03 -.216E+03   -.617E+00 -.192E+02 -.326E+02   -.536E-02 0.753E-02 -.820E-01
   0.390E+02 0.132E+03 0.249E+03   -.384E+02 -.151E+03 -.216E+03   -.617E+00 0.192E+02 -.326E+02   -.536E-02 -.753E-02 -.820E-01
   0.757E+02 -.291E+02 0.218E+03   -.899E+02 0.439E+02 -.191E+03   0.143E+02 -.148E+02 -.278E+02   -.708E-01 0.841E-01 0.127E+00
   0.757E+02 0.291E+02 0.218E+03   -.899E+02 -.439E+02 -.191E+03   0.143E+02 0.148E+02 -.278E+02   -.708E-01 -.841E-01 0.127E+00
   -.197E+02 0.147E-11 -.784E+03   -.456E+01 0.173E-13 0.760E+03   0.243E+02 0.000E+00 0.239E+02   -.344E-01 0.225E-12 0.245E-01
   0.586E+02 0.283E-12 -.865E+03   -.699E+02 0.352E-13 0.839E+03   0.111E+02 0.000E+00 0.262E+02   0.508E-03 0.542E-12 0.106E-01
   -.727E+02 -.970E-12 -.830E+03   0.452E+02 -.186E-13 0.798E+03   0.275E+02 0.000E+00 0.314E+02   0.982E-02 0.726E-12 0.617E-02
   0.287E+02 0.658E+02 0.246E+03   -.393E+02 -.527E+02 -.217E+03   0.106E+02 -.131E+02 -.291E+02   -.539E-01 0.443E-01 0.424E-01
   0.287E+02 -.658E+02 0.246E+03   -.393E+02 0.527E+02 -.217E+03   0.106E+02 0.131E+02 -.291E+02   -.539E-01 -.443E-01 0.424E-01
   0.106E+03 0.627E+02 -.787E+03   -.128E+03 -.618E+02 0.763E+03   0.221E+02 -.871E+00 0.244E+02   0.142E-03 -.146E-01 0.207E-01
   0.106E+03 -.627E+02 -.787E+03   -.128E+03 0.618E+02 0.763E+03   0.221E+02 0.871E+00 0.244E+02   0.142E-03 0.146E-01 0.207E-01
   0.396E+02 0.967E+01 -.771E+03   -.455E+02 0.160E+02 0.750E+03   0.592E+01 -.257E+02 0.212E+02   0.696E-02 -.531E-01 0.160E-01
   0.396E+02 -.967E+01 -.771E+03   -.455E+02 -.160E+02 0.750E+03   0.592E+01 0.257E+02 0.212E+02   0.696E-02 0.531E-01 0.160E-01
   -.695E+01 0.180E+02 0.376E+03   0.144E+02 0.657E+01 -.353E+03   -.751E+01 -.246E+02 -.225E+02   0.666E-01 0.415E-01 0.285E-01
   -.695E+01 -.180E+02 0.376E+03   0.144E+02 -.657E+01 -.353E+03   -.751E+01 0.246E+02 -.225E+02   0.666E-01 -.415E-01 0.285E-01
   0.684E+02 -.680E-12 -.452E+03   -.414E+02 -.254E-13 0.471E+03   -.269E+02 0.000E+00 -.194E+02   0.527E-02 -.543E-12 0.120E-01
   0.339E+02 0.240E-12 0.867E+00   -.347E+02 -.202E-14 -.670E+01   0.806E+00 0.000E+00 0.593E+01   0.101E-02 0.243E-13 0.726E-02
   0.744E+02 -.109E-12 -.118E+03   -.812E+02 0.417E-14 0.121E+03   0.672E+01 0.000E+00 -.344E+01   0.410E-02 0.931E-13 0.567E-02
   0.594E+02 0.375E+02 0.365E+02   -.659E+02 -.399E+02 -.390E+02   0.639E+01 0.242E+01 0.252E+01   0.385E-02 -.501E-02 0.390E-02
   0.594E+02 -.375E+02 0.365E+02   -.659E+02 0.399E+02 -.390E+02   0.639E+01 -.242E+01 0.252E+01   0.385E-02 0.501E-02 0.390E-02
   -.259E+02 0.812E+02 -.179E+02   0.302E+02 -.880E+02 0.191E+02   -.440E+01 0.686E+01 -.118E+01   0.118E-02 -.329E-02 0.325E-02
   -.259E+02 -.812E+02 -.179E+02   0.302E+02 0.880E+02 0.191E+02   -.440E+01 -.686E+01 -.118E+01   0.118E-02 0.329E-02 0.325E-02
   -.486E+02 -.387E+02 -.615E+02   0.536E+02 0.412E+02 0.577E+02   -.507E+01 -.255E+01 0.392E+01   -.149E-02 -.380E-02 0.373E-02
   -.486E+02 0.387E+02 -.615E+02   0.536E+02 -.412E+02 0.577E+02   -.507E+01 0.255E+01 0.392E+01   -.149E-02 0.380E-02 0.373E-02
   0.257E+02 -.411E+02 -.108E+03   -.322E+02 0.452E+02 0.107E+03   0.649E+01 -.398E+01 0.914E+00   -.404E-03 -.330E-02 0.284E-02
   0.257E+02 0.411E+02 -.108E+03   -.322E+02 -.452E+02 0.107E+03   0.649E+01 0.398E+01 0.914E+00   -.404E-03 0.330E-02 0.284E-02
   -.571E+02 0.298E+02 -.782E+02   0.641E+02 -.286E+02 0.754E+02   -.695E+01 -.126E+01 0.284E+01   0.106E-02 -.500E-02 0.289E-02
   -.571E+02 -.298E+02 -.782E+02   0.641E+02 0.286E+02 0.754E+02   -.695E+01 0.126E+01 0.284E+01   0.106E-02 0.500E-02 0.289E-02
   0.195E+01 0.959E+02 -.756E+02   -.436E+01 -.104E+03 0.732E+02   0.240E+01 0.765E+01 0.245E+01   -.983E-03 -.551E-02 0.379E-02
   0.195E+01 -.959E+02 -.756E+02   -.436E+01 0.104E+03 0.732E+02   0.240E+01 -.765E+01 0.245E+01   -.983E-03 0.551E-02 0.379E-02
   0.858E+01 0.729E+02 -.172E+02   -.947E+01 -.803E+02 0.204E+02   0.915E+00 0.737E+01 -.315E+01   -.253E-02 -.391E-02 0.352E-02
   0.858E+01 -.729E+02 -.172E+02   -.947E+01 0.803E+02 0.204E+02   0.915E+00 -.737E+01 -.315E+01   -.253E-02 0.391E-02 0.352E-02
   -.379E+02 -.449E+02 -.433E+02   0.419E+02 0.498E+02 0.487E+02   -.405E+01 -.496E+01 -.543E+01   -.400E-02 -.640E-02 0.635E-02
   -.379E+02 0.449E+02 -.433E+02   0.419E+02 -.498E+02 0.487E+02   -.405E+01 0.496E+01 -.543E+01   -.400E-02 0.640E-02 0.635E-02
   0.604E+02 0.146E-12 0.111E+02   -.673E+02 0.516E-14 -.664E+01   0.700E+01 0.000E+00 -.445E+01   -.429E-02 -.892E-13 0.370E-03
   -.709E+02 0.138E-12 0.231E+02   0.778E+02 0.234E-15 -.187E+02   -.697E+01 0.000E+00 -.434E+01   -.238E-02 -.119E-12 0.259E-02
   0.661E+01 0.251E-12 -.215E+03   -.751E+01 0.175E-14 0.223E+03   0.952E+00 0.000E+00 -.832E+01   -.424E-02 0.898E-14 -.593E-02
   -.856E+02 0.117E-12 -.108E+03   0.935E+02 0.154E-14 0.107E+03   -.782E+01 0.000E+00 0.169E+01   -.642E-02 0.409E-13 0.303E-02
   0.927E+02 -.474E-12 -.109E+03   -.101E+03 -.516E-14 0.111E+03   0.785E+01 0.000E+00 -.220E+01   -.350E-03 -.637E-13 0.374E-02
   0.422E+01 -.666E-12 -.219E+03   -.602E+01 -.479E-15 0.227E+03   0.178E+01 0.000E+00 -.830E+01   0.814E-03 0.797E-13 0.101E-02
   -.912E+01 0.230E-13 -.225E+03   0.107E+02 -.276E-14 0.233E+03   -.165E+01 0.000E+00 -.817E+01   0.182E-03 0.101E-12 0.166E-02
   -.975E+02 -.411E-12 -.131E+03   0.106E+03 -.824E-16 0.130E+03   -.839E+01 0.000E+00 0.891E+00   -.651E-03 0.435E-13 0.209E-02
   -.317E+02 0.613E+01 0.657E+02   0.372E+02 -.483E+01 -.673E+02   -.527E+01 -.136E+01 0.163E+01   -.132E-01 0.101E-01 0.119E-01
   -.317E+02 -.613E+01 0.657E+02   0.372E+02 0.483E+01 -.673E+02   -.527E+01 0.136E+01 0.163E+01   -.132E-01 -.101E-01 0.119E-01
   0.203E+02 0.612E+02 0.120E+03   -.226E+02 -.668E+02 -.125E+03   0.233E+01 0.563E+01 0.492E+01   -.101E-01 0.640E-02 0.727E-02
   0.203E+02 -.612E+02 0.120E+03   -.226E+02 0.668E+02 -.125E+03   0.233E+01 -.563E+01 0.492E+01   -.101E-01 -.640E-02 0.727E-02
   -.285E+02 0.666E+02 -.195E+03   0.320E+02 -.725E+02 0.200E+03   -.351E+01 0.593E+01 -.488E+01   0.322E-03 -.455E-02 0.267E-02
   -.285E+02 -.666E+02 -.195E+03   0.320E+02 0.725E+02 0.200E+03   -.351E+01 -.593E+01 -.488E+01   0.322E-03 0.455E-02 0.267E-02
   0.101E+02 -.328E+02 -.159E+03   -.886E+01 0.386E+02 0.161E+03   -.125E+01 -.587E+01 -.229E+01   0.314E-03 -.207E-02 0.312E-02
   0.101E+02 0.328E+02 -.159E+03   -.886E+01 -.386E+02 0.161E+03   -.125E+01 0.587E+01 -.229E+01   0.314E-03 0.207E-02 0.312E-02
   0.512E+02 0.546E+02 -.125E+03   -.559E+02 -.602E+02 0.125E+03   0.466E+01 0.564E+01 0.875E-01   0.434E-02 -.398E-02 0.188E-02
   0.512E+02 -.546E+02 -.125E+03   -.559E+02 0.602E+02 0.125E+03   0.466E+01 -.564E+01 0.875E-01   0.434E-02 0.398E-02 0.188E-02
   -.482E+02 0.138E+02 -.203E+03   0.534E+02 -.148E+02 0.210E+03   -.518E+01 0.100E+01 -.649E+01   0.177E-02 -.744E-02 -.754E-03
   -.482E+02 -.138E+02 -.203E+03   0.534E+02 0.148E+02 0.210E+03   -.518E+01 -.100E+01 -.649E+01   0.177E-02 0.744E-02 -.754E-03
   -.209E+02 0.735E+02 0.904E+02   0.239E+02 -.803E+02 -.919E+02   -.310E+01 0.690E+01 0.157E+01   0.772E-02 0.432E-02 0.464E-02
   -.209E+02 -.735E+02 0.904E+02   0.239E+02 0.803E+02 -.919E+02   -.310E+01 -.690E+01 0.157E+01   0.772E-02 -.432E-02 0.464E-02
   0.350E+02 0.330E+01 0.125E+03   -.412E+02 -.362E+01 -.129E+03   0.602E+01 0.267E+00 0.391E+01   0.221E-01 0.989E-02 0.705E-02
   0.350E+02 -.330E+01 0.125E+03   -.412E+02 0.362E+01 -.129E+03   0.602E+01 -.267E+00 0.391E+01   0.221E-01 -.989E-02 0.705E-02
   -.289E+02 0.283E-13 -.163E+02   0.328E+02 -.677E-14 0.191E+02   -.401E+01 0.000E+00 -.305E+01   0.282E-02 -.441E-13 0.738E-02
   0.186E+02 0.297E-12 0.327E+02   -.189E+02 -.408E-14 -.408E+02   0.338E+00 0.000E+00 0.811E+01   0.132E-02 -.754E-13 0.428E-02
 -----------------------------------------------------------------------------------------------
   -.336E+02 0.119E-10 -.211E+03   -.849E-12 -.343E-12 -.168E-11   0.341E+02 0.000E+00 0.209E+03   -.452E+00 -.319E-12 0.207E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.38746      8.02780      1.36086        -0.000791      0.000000      0.000183
      4.36025      8.02780      5.34894        -0.004545      0.000000      0.052883
      5.57393     12.87170      4.31201         0.046210     -0.017181      0.013404
      5.57393      3.18390      4.31201         0.046210      0.017181      0.013404
      1.13423      0.00000      4.70825         0.087417      0.000000     -0.149684
      2.04799      0.00000     -0.38543        -0.036642      0.000000      0.084726
      3.01220      5.57386      1.16536         0.024552     -0.027937     -0.048948
      3.01220     10.48174      1.16536         0.024552      0.027937     -0.048948
      9.51767     11.86489      2.75236        -0.028955     -0.003346      0.032600
      9.51767      4.19071      2.75236        -0.028955      0.003346      0.032600
      1.07324     11.82024      8.46942         0.054480      0.010842     -0.084909
      1.07324      4.23536      8.46942         0.054480     -0.010842     -0.084909
      7.61182      0.00000      9.23560         0.080406      0.000000      0.338713
      3.20322      8.02780      8.81774        -0.027179      0.000000      0.023908
      5.26168     12.98118      8.09284         0.080706     -0.067678     -0.220379
      5.26168      3.07442      8.09284         0.080706      0.067678     -0.220379
      8.36755     13.58932      7.30898        -0.159304     -0.077842     -0.075066
      8.36755      2.46628      7.30898        -0.159304      0.077842     -0.075066
      3.49213     10.87807      7.57705         0.033308     -0.038971      0.043793
      3.49213      5.17753      7.57705         0.033308      0.038971      0.043793
      9.44795      5.60540      0.48227        -0.031405      0.050825     -0.019146
      9.44795     10.45020      0.48227        -0.031405     -0.050825     -0.019146
      4.40380      2.66375      1.32368        -0.083642     -0.014063      0.146206
      4.40380     13.39185      1.32368        -0.083642      0.014063      0.146206
      1.12405      8.02780      5.32392        -0.006438      0.000000      0.059798
      8.36782      8.02780      9.91944        -0.054178      0.000000      0.034010
      3.56269     14.39382      7.13746        -0.057553     -0.042025      0.003495
      3.56269      1.66178      7.13746        -0.057553      0.042025      0.003495
      6.54116      0.00000      4.78085         0.099601      0.000000      0.160926
     -0.23356      0.00000      1.94999         0.085743      0.000000     -0.037577
      5.61921      6.15927      3.51116         0.051834     -0.028784     -0.003804
      5.61921      9.89633      3.51116         0.051834      0.028784     -0.003804
      3.39001     11.57276      8.90698         0.072889      0.079865      0.000324
      3.39001      4.48284      8.90698         0.072889     -0.079865      0.000324
      8.82815     12.22351      7.80154         0.042794      0.020631     -0.001076
      8.82815      3.83209      7.80154         0.042794     -0.020631     -0.001076
      6.91819     13.50118      7.01221        -0.215591     -0.099511      0.096846
      6.91819      2.55442      7.01221        -0.215591      0.099511      0.096846
      8.54916     14.50918      8.51558         0.023773     -0.087908     -0.077780
      8.54916      1.54642      8.51558         0.023773      0.087908     -0.077780
      3.95943      9.47025      7.80482        -0.014161     -0.031954     -0.137524
      3.95943      6.58535      7.80482        -0.014161      0.031954     -0.137524
      2.11837     10.90511      6.99664         0.027816     -0.074498     -0.066055
      2.11837      5.15049      6.99664         0.027816      0.074498     -0.066055
      9.14146     14.06353      6.18962         0.149557      0.080153      0.014694
      9.14146      1.99207      6.18962         0.149557     -0.080153      0.014694
      4.50422     11.52274      6.72773         0.073887      0.121117      0.110522
      4.50422      4.53286      6.72773         0.073887     -0.121117      0.110522
      1.33513      8.02780      8.28238        -0.015215      0.000000     -0.165157
      8.39002     10.88223      4.38943        -0.057250     -0.001961     -0.011159
      8.39002      5.17337      4.38943        -0.057250      0.001961     -0.011159
      1.45384     13.68966      9.08124        -0.030004      0.015183      0.131627
      1.45384      2.36594      9.08124        -0.030004     -0.015183      0.131627
      6.47580     11.38099      8.92172        -0.026565     -0.014064     -0.057007
      6.47580      4.67461      8.92172        -0.026565      0.014064     -0.057007
      1.58243     10.99068      3.91054         0.013398     -0.041407     -0.006999
      1.58243      5.06492      3.91054         0.013398      0.041407     -0.006999
      2.99386      8.02780      2.26318        -0.023573      0.000000     -0.019483
      4.73777      3.79084      0.44682        -0.015733     -0.003475     -0.038992
      4.73777     12.26476      0.44682        -0.015733      0.003475     -0.038992
      0.14609      4.13013      0.71611         0.045864     -0.059579     -0.034143
      0.14609     11.92547      0.71611         0.045864      0.059579     -0.034143
      0.91928      6.22685     -0.30094        -0.054210     -0.018604      0.012838
      0.91928      9.82875     -0.30094        -0.054210      0.018604      0.012838
      8.11364      5.82647     -0.08521         0.041278     -0.030531     -0.027862
      8.11364     10.22913     -0.08521         0.041278      0.030531     -0.027862
      3.58758      1.64451      0.64930        -0.015006      0.014836      0.077077
      3.58758     14.41109      0.64930        -0.015006     -0.014836      0.077077
      5.64140      2.07272      1.92285         0.063995     -0.051137      0.055723
      5.64140     13.98288      1.92285         0.063995      0.051137      0.055723
      9.46191      6.13481      1.94168         0.005001      0.028033      0.027723
      9.46191      9.92079      1.94168         0.005001     -0.028033      0.027723
      3.58120      3.20045      2.53293         0.031073     -0.044968     -0.082965
      3.58120     12.85515      2.53293         0.031073      0.044968     -0.082965
      4.61948      8.02780     10.29897        -0.054728      0.000000      0.055649
      6.36632      0.00000     10.75129        -0.143279      0.000000     -0.108965
     -0.36752      0.00000     10.84095        -0.007704      0.000000     -0.048867
      1.19698      2.52693      3.05949        -0.041696     -0.001125     -0.001919
      1.19698     13.52867      3.05949        -0.041696      0.001125     -0.001919
      5.54291     13.73562      9.93083        -0.077014      0.064019      0.102740
      5.54291      2.31998      9.93083        -0.077014     -0.064019      0.102740
      0.53924     10.61274     10.00672         0.002539     -0.098534      0.030392
      0.53924      5.44286     10.00672         0.002539      0.098534      0.030392
      8.01215      2.74520      2.75489         0.029288     -0.014116      0.023953
      8.01215     13.31040      2.75489         0.029288      0.014116      0.023953
      5.90349      0.00000      8.12023         0.178662      0.000000     -0.062767
      1.18844      8.02780      7.25257         0.041374      0.000000      0.115460
      0.45038      8.02780      8.73201        -0.036921      0.000000     -0.005175
      7.51507     10.53487      4.04135        -0.032570      0.060196     -0.006641
      7.51507      5.52073      4.04135        -0.032570     -0.060196     -0.006641
      8.90096     10.05996      4.52365         0.015059      0.046441      0.002722
      8.90096      5.99564      4.52365         0.015059     -0.046441      0.002722
      2.18040     14.07083      8.48892        -0.044637     -0.026939      0.060909
      2.18040      1.98477      8.48892        -0.044637      0.026939      0.060909
      0.62188     14.21202      8.93992        -0.017061      0.072697     -0.032049
      0.62188      1.84358      8.93992        -0.017061     -0.072697     -0.032049
      7.38225     11.53093      8.53745         0.057919     -0.024628     -0.007562
      7.38225      4.52467      8.53745         0.057919      0.024628     -0.007562
      6.21158     10.49222      8.62554        -0.051089     -0.035426     -0.003007
      6.21158      5.56338      8.62554        -0.051089      0.035426     -0.003007
      1.47837     10.10339      4.31923         0.004646      0.022495      0.006833
      1.47837      5.95221      4.31923         0.004646     -0.022495      0.006833
      2.04891     11.54591      4.55911        -0.007942     -0.048686     -0.078290
      2.04891      4.50969      4.55911        -0.007942      0.048686     -0.078290
      2.19580      8.02780      2.82442         0.036463      0.000000      0.022155
      3.79440      8.02780      2.82103        -0.020809      0.000000     -0.053372
      4.52332      8.02780     11.26824         0.028839      0.000000      0.059378
      5.58712      8.02780     10.10510         0.016624      0.000000      0.015084
      4.95710      0.00000      8.38614         0.160956      0.000000     -0.174949
     -0.54979      0.00000     11.79352        -0.052012      0.000000      0.020727
      6.56925      0.00000     11.69632        -0.063074      0.000000      0.023763
      0.60176      0.00000     10.76115         0.042282      0.000000     -0.118111
      2.16367      2.77083      2.75267         0.199993     -0.007357      0.055701
      2.16367     13.28477      2.75267         0.199993      0.007357      0.055701
      0.90895      1.81776      2.43625        -0.023342     -0.000183      0.052048
      0.90895     14.23784      2.43625        -0.023342      0.000183      0.052048
      5.95683     13.07034     10.50399        -0.003250     -0.031966      0.049089
      5.95683      2.98526     10.50399        -0.003250      0.031966      0.049089
      5.77030     14.66120     10.30312         0.015597      0.006591      0.121192
      5.77030      1.39440     10.30312         0.015597     -0.006591      0.121192
     -0.08613      9.82665     10.00504        -0.029516      0.037054     -0.061945
     -0.08613      6.22895     10.00504        -0.029516     -0.037054     -0.061945
      1.13934     10.47942     10.76148        -0.013391      0.057695      0.000186
      1.13934      5.57618     10.76148        -0.013391     -0.057695      0.000186
      8.41038      1.86163      2.54863        -0.069485      0.047540      0.038219
      8.41038     14.19397      2.54863        -0.069485     -0.047540      0.038219
      7.16504      2.70372      2.21011        -0.136903     -0.021658     -0.073512
      7.16504     13.35188      2.21011        -0.136903      0.021658     -0.073512
      7.55970      0.00000      5.58225        -0.081055      0.000000     -0.266043
      5.85809      0.00000      7.13710         0.029417      0.000000      0.038550
 -----------------------------------------------------------------------------------
    total drift:                                0.007798      0.000000     -0.020396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.3251266604 eV

  energy  without entropy=     -671.2955798296  energy(sigma->0) =     -671.31035325
 
 d Force = 0.3218549E-01[ 0.234E-01, 0.409E-01]  d Energy = 0.3178916E-01 0.396E-03
 d Force =-0.1898538E+02[-0.189E+02,-0.191E+02]  d Ewald  =-0.1898544E+02 0.610E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.031789  1 .order   -0.032185   -0.040923   -0.023448
  (g-gl).g = 0.114E+00      g.g   = 0.171E+00  gl.gl    = 0.291E+00
 g(Force)  = 0.171E+00   g(Stress)= 0.000E+00 ortho     = 0.375E-02
 gamma     =   0.39254
 trial     =   0.23708
 opt step  =   0.55523  (harmonic =   0.55523) maximal distance =0.03244646
 next E    =  -671.341256   (d E  =  -0.04792)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1019584E-01  (-0.1262945E+01)
 number of electron     559.9999698 magnetization 
 augmentation part       34.6997950 magnetization 

  free energy =  -0.663120884782E+03  energy without entropy=  -0.663096498875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5209199E-01  (-0.5022735E-01)
 number of electron     559.9999698 magnetization 
 augmentation part       34.5437352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3398
  0.3398

  free energy =  -0.663172976777E+03  energy without entropy=  -0.663125097188E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.9406189E-02  (-0.4980462E-01)
 number of electron     559.9999697 magnetization 
 augmentation part       34.7333192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5991
  1.0157  0.1825

  free energy =  -0.663163570587E+03  energy without entropy=  -0.663153582251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1384034E-01  (-0.1319727E-02)
 number of electron     559.9999698 magnetization 
 augmentation part       34.7117802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9801
  0.1943  1.0121  1.7340

  free energy =  -0.663149730244E+03  energy without entropy=  -0.663131592920E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2025806E-02  (-0.6732264E-02)
 number of electron     559.9999697 magnetization 
 augmentation part       34.6398213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8235
  1.8562  0.9902  0.2055  0.2422

  free energy =  -0.663151756050E+03  energy without entropy=  -0.663112892847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.5160689E-02  (-0.1510095E-02)
 number of electron     559.9999698 magnetization 
 augmentation part       34.6538515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8722
  2.1748  0.8583  0.8114  0.1980  0.3184

  free energy =  -0.663146595362E+03  energy without entropy=  -0.663109970563E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1136964E-02  (-0.6034982E-03)
 number of electron     559.9999698 magnetization 
 augmentation part       34.6760260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9136
  2.2231  0.9865  0.9865  0.7530  0.1981  0.3344

  free energy =  -0.663145458397E+03  energy without entropy=  -0.663114298463E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5898525E-04  (-0.7327258E-04)
 number of electron     559.9999698 magnetization 
 augmentation part       34.6760260 magnetization 

  free energy =  -0.663145517383E+03  energy without entropy=  -0.663116584894E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0784       2 -39.0861       3 -38.1990       4 -38.1990       5 -39.3036
       6 -37.6790       7 -36.8168       8 -36.8168       9 -41.5326      10 -41.5326
      11 -44.7440      12 -44.7440      13 -44.2438      14 -45.0206      15 -44.3680
      16 -44.3680      17 -99.8224      18 -99.8224      19-100.0841      20-100.0841
      21 -95.7016      22 -95.7016      23 -95.8145      24 -95.8145      25 -97.2446
      26 -98.4365      27 -97.9461      28 -97.9461      29 -99.1542      30 -96.0129
      31 -95.8283      32 -95.8283      33 -79.5521      34 -79.5521      35 -79.6197
      36 -79.6197      37 -79.4779      38 -79.4779      39 -79.6212      40 -79.6212
      41 -79.9683      42 -79.9683      43 -79.7057      44 -79.7057      45 -79.0636
      46 -79.0636      47 -79.5432      48 -79.5432      49 -80.0814      50 -78.0111
      51 -78.0111      52 -80.0038      53 -80.0038      54 -80.2718      55 -80.2718
      56 -78.4974      57 -78.4974      58 -77.8232      59 -75.2204      60 -75.2204
      61 -75.5601      62 -75.5601      63 -75.2545      64 -75.2545      65 -75.2503
      66 -75.2503      67 -75.3972      68 -75.3972      69 -75.6053      70 -75.6053
      71 -75.5373      72 -75.5373      73 -75.7276      74 -75.7276      75 -81.7411
      76 -79.0854      77 -81.1125      78 -77.2592      79 -77.2592      80 -80.1874
      81 -80.1874      82 -81.1475      83 -81.1475      84 -77.3298      85 -77.3298
      86 -80.3686      87 -42.4389      88 -43.4653      89 -41.0875      90 -41.0875
      91 -41.9634      92 -41.9634      93 -42.9424      94 -42.9424      95 -43.4743
      96 -43.4743      97 -43.4755      98 -43.4755      99 -44.2157     100 -44.2157
     101 -42.1124     102 -42.1124     103 -42.3953     104 -42.3953     105 -41.7593
     106 -41.8153     107 -45.4438     108 -45.0501     109 -43.9404     110 -45.0705
     111 -43.7609     112 -44.9261     113 -39.6051     114 -39.6051     115 -41.0472
     116 -41.0472     117 -44.2448     118 -44.2448     119 -42.8809     120 -42.8809
     121 -44.0415     122 -44.0415     123 -45.0671     124 -45.0671     125 -40.9078
     126 -40.9078     127 -40.2400     128 -40.2400     129 -42.6861     130 -43.7917
 
 
 
 E-fermi :  -1.5918     XC(G=0):  -4.2159     alpha+bet : -3.1975

 Fermi energy:        -1.5918190980

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9988      2.00000
      2     -31.8273      2.00000
      3     -30.9328      2.00000
      4     -30.9327      2.00000
      5     -30.3997      2.00000
      6     -29.7953      2.00000
      7     -29.5645      2.00000
      8     -29.5627      2.00000
      9     -28.5808      2.00000
     10     -28.5742      2.00000
     11     -28.1952      2.00000
     12     -28.1872      2.00000
     13     -26.2896      2.00000
     14     -25.7795      2.00000
     15     -25.7137      2.00000
     16     -25.7076      2.00000
     17     -25.1110      2.00000
     18     -25.0062      2.00000
     19     -24.9974      2.00000
     20     -24.7801      2.00000
     21     -24.7388      2.00000
     22     -24.6597      2.00000
     23     -24.6536      2.00000
     24     -24.5699      2.00000
     25     -24.5447      2.00000
     26     -24.5030      2.00000
     27     -24.3790      2.00000
     28     -24.3712      2.00000
     29     -24.2043      2.00000
     30     -24.2022      2.00000
     31     -24.1441      2.00000
     32     -24.1433      2.00000
     33     -24.1102      2.00000
     34     -24.1100      2.00000
     35     -24.0604      2.00000
     36     -24.0604      2.00000
     37     -24.0086      2.00000
     38     -24.0044      2.00000
     39     -23.8896      2.00000
     40     -23.8485      2.00000
     41     -23.1865      2.00000
     42     -23.1847      2.00000
     43     -23.0716      2.00000
     44     -22.6351      2.00000
     45     -22.6346      2.00000
     46     -22.5364      2.00000
     47     -22.0022      2.00000
     48     -21.9965      2.00000
     49     -21.7772      2.00000
     50     -21.7763      2.00000
     51     -20.1549      2.00000
     52     -20.1510      2.00000
     53     -20.1429      2.00000
     54     -20.1356      2.00000
     55     -20.0169      2.00000
     56     -20.0130      2.00000
     57     -20.0034      2.00000
     58     -20.0002      2.00000
     59     -19.8659      2.00000
     60     -19.8637      2.00000
     61     -19.6375      2.00000
     62     -19.6300      2.00000
     63     -19.2451      2.00000
     64     -17.9502      2.00000
     65     -17.7144      2.00000
     66     -17.5412      2.00000
     67     -16.8012      2.00000
     68     -15.7805      2.00000
     69     -15.7632      2.00000
     70     -15.6533      2.00000
     71     -15.5404      2.00000
     72     -15.4399      2.00000
     73     -15.4059      2.00000
     74     -15.2918      2.00000
     75     -15.0698      2.00000
     76     -15.0593      2.00000
     77     -14.5564      2.00000
     78     -14.5294      2.00000
     79     -14.4361      2.00000
     80     -14.4299      2.00000
     81     -14.4031      2.00000
     82     -14.3963      2.00000
     83     -14.2742      2.00000
     84     -14.1792      2.00000
     85     -14.0799      2.00000
     86     -14.0744      2.00000
     87     -13.9667      2.00000
     88     -13.9618      2.00000
     89     -13.9089      2.00000
     90     -13.8929      2.00000
     91     -13.6027      2.00000
     92     -13.5573      2.00000
     93     -13.4693      2.00000
     94     -13.3423      2.00000
     95     -13.2944      2.00000
     96     -13.2392      2.00000
     97     -13.1703      2.00000
     98     -13.1651      2.00000
     99     -13.1566      2.00000
    100     -13.1147      2.00000
    101     -13.0803      2.00000
    102     -13.0199      2.00000
    103     -13.0186      2.00000
    104     -13.0000      2.00000
    105     -12.8808      2.00000
    106     -12.8383      2.00000
    107     -12.6553      2.00000
    108     -12.5746      2.00000
    109     -12.4833      2.00000
    110     -12.4556      2.00000
    111     -12.0437      2.00000
    112     -11.9481      2.00000
    113     -11.7648      2.00000
    114     -11.6800      2.00000
    115     -11.6726      2.00000
    116     -11.5980      2.00000
    117     -11.5143      2.00000
    118     -11.4743      2.00000
    119     -11.3276      2.00000
    120     -11.3012      2.00000
    121     -11.2837      2.00000
    122     -11.1862      2.00000
    123     -11.1314      2.00000
    124     -10.8669      2.00000
    125     -10.8420      2.00000
    126     -10.8242      2.00000
    127     -10.6934      2.00000
    128     -10.6352      2.00000
    129     -10.5800      2.00000
    130     -10.5402      2.00000
    131     -10.4701      2.00000
    132     -10.3438      2.00000
    133     -10.2524      2.00000
    134     -10.2482      2.00000
    135     -10.2415      2.00000
    136     -10.2108      2.00000
    137     -10.1295      2.00000
    138      -9.8389      2.00000
    139      -9.7578      2.00000
    140      -9.6239      2.00000
    141      -9.6020      2.00000
    142      -9.5944      2.00000
    143      -9.5911      2.00000
    144      -9.5337      2.00000
    145      -9.4617      2.00000
    146      -9.4386      2.00000
    147      -9.3262      2.00000
    148      -9.2856      2.00000
    149      -9.1688      2.00000
    150      -9.0735      2.00000
    151      -9.0716      2.00000
    152      -8.7957      2.00000
    153      -8.6826      2.00000
    154      -8.6375      2.00000
    155      -8.6244      2.00000
    156      -8.5379      2.00000
    157      -8.4101      2.00000
    158      -8.3947      2.00000
    159      -8.2828      2.00000
    160      -8.2304      2.00000
    161      -8.2283      2.00000
    162      -8.1019      2.00000
    163      -8.0901      2.00000
    164      -8.0408      2.00000
    165      -8.0117      2.00000
    166      -7.9641      2.00000
    167      -7.9402      2.00000
    168      -7.9276      2.00000
    169      -7.9185      2.00000
    170      -7.8812      2.00000
    171      -7.8229      2.00000
    172      -7.7983      2.00000
    173      -7.7348      2.00000
    174      -7.7095      2.00000
    175      -7.6861      2.00000
    176      -7.6525      2.00000
    177      -7.5493      2.00000
    178      -7.5065      2.00000
    179      -7.4853      2.00000
    180      -7.3798      2.00000
    181      -7.3468      2.00000
    182      -7.3179      2.00000
    183      -7.2508      2.00000
    184      -7.2144      2.00000
    185      -7.2088      2.00000
    186      -7.1816      2.00000
    187      -7.1574      2.00000
    188      -7.0932      2.00000
    189      -7.0672      2.00000
    190      -7.0068      2.00000
    191      -6.9918      2.00000
    192      -6.9662      2.00000
    193      -6.9484      2.00000
    194      -6.9480      2.00000
    195      -6.9267      2.00000
    196      -6.7972      2.00000
    197      -6.7762      2.00000
    198      -6.6967      2.00000
    199      -6.6790      2.00000
    200      -6.6713      2.00000
    201      -6.5757      2.00000
    202      -6.5347      2.00000
    203      -6.5330      2.00000
    204      -6.4572      2.00000
    205      -6.4292      2.00000
    206      -6.3219      2.00000
    207      -6.3123      2.00000
    208      -6.2993      2.00000
    209      -6.2917      2.00000
    210      -6.2562      2.00000
    211      -6.2268      2.00000
    212      -6.1759      2.00000
    213      -6.1721      2.00000
    214      -6.1220      2.00000
    215      -6.1201      2.00000
    216      -6.0862      2.00000
    217      -6.0102      2.00000
    218      -5.9228      2.00000
    219      -5.9172      2.00000
    220      -5.8752      2.00000
    221      -5.8072      2.00000
    222      -5.7832      2.00000
    223      -5.7388      2.00000
    224      -5.7080      2.00000
    225      -5.6337      2.00000
    226      -5.5836      2.00000
    227      -5.5234      2.00000
    228      -5.4995      2.00000
    229      -5.2148      2.00000
    230      -5.1756      2.00000
    231      -5.1141      2.00000
    232      -4.9709      2.00000
    233      -4.9564      2.00000
    234      -4.9040      2.00000
    235      -4.8677      2.00000
    236      -4.8551      2.00000
    237      -4.6946      2.00000
    238      -4.5832      2.00000
    239      -4.5245      2.00000
    240      -4.4616      2.00000
    241      -4.4553      2.00000
    242      -4.2097      2.00000
    243      -4.1675      2.00000
    244      -4.1462      2.00000
    245      -4.0953      2.00000
    246      -4.0706      2.00000
    247      -3.9833      2.00000
    248      -3.8936      2.00000
    249      -3.8888      2.00000
    250      -3.8621      2.00000
    251      -3.8538      2.00000
    252      -3.8420      2.00000
    253      -3.7619      2.00000
    254      -3.7555      2.00000
    255      -3.7412      2.00000
    256      -3.6852      2.00000
    257      -3.6677      2.00000
    258      -3.6667      2.00000
    259      -3.6355      2.00000
    260      -3.6081      2.00000
    261      -3.5734      2.00000
    262      -3.5544      2.00000
    263      -3.5326      2.00000
    264      -3.5271      2.00000
    265      -3.5029      2.00000
    266      -3.4510      2.00000
    267      -3.3506      2.00000
    268      -3.2469      2.00000
    269      -2.1581      2.00000
    270      -2.1348      2.00000
    271      -2.0975      2.00000
    272      -2.0686      2.00000
    273      -1.9395      2.00000
    274      -1.9190      2.00000
    275      -1.7941      2.00000
    276      -1.7683      2.00000
    277      -1.7586      2.00000
    278      -1.6773      1.98436
    279      -1.6711      1.97500
    280      -1.6333      1.75984
    281      -1.5699      0.53450
    282      -0.8433      0.00000
    283      -0.2051      0.00000
    284       0.1860      0.00000
    285       0.2328      0.00000
    286       0.5697      0.00000
    287       0.6822      0.00000
    288       0.7122      0.00000
    289       0.8447      0.00000
    290       1.1400      0.00000
    291       1.1431      0.00000
    292       1.4439      0.00000
    293       1.6062      0.00000
    294       1.6305      0.00000
    295       1.7234      0.00000
    296       1.8332      0.00000
    297       1.9494      0.00000
    298       2.0130      0.00000
    299       2.0549      0.00000
    300       2.2082      0.00000
    301       2.2694      0.00000
    302       2.3404      0.00000
    303       2.3677      0.00000
    304       2.3725      0.00000
    305       2.4834      0.00000
    306       2.5209      0.00000
    307       2.5464      0.00000
    308       2.6176      0.00000
    309       2.6924      0.00000
    310       2.7225      0.00000
    311       2.7633      0.00000
    312       2.8140      0.00000
    313       2.9293      0.00000
    314       2.9387      0.00000
    315       2.9776      0.00000
    316       3.0345      0.00000
    317       3.0378      0.00000
    318       3.0558      0.00000
    319       3.0683      0.00000
    320       3.1142      0.00000
    321       3.1751      0.00000
    322       3.2173      0.00000
    323       3.2227      0.00000
    324       3.2444      0.00000
    325       3.3202      0.00000
    326       3.3214      0.00000
    327       3.4082      0.00000
    328       3.4322      0.00000
    329       3.4719      0.00000
    330       3.5126      0.00000
    331       3.5420      0.00000
    332       3.5951      0.00000
    333       3.6114      0.00000
    334       3.6376      0.00000
    335       3.6585      0.00000
    336       3.7542      0.00000
    337       3.7641      0.00000
    338       3.8074      0.00000
    339       3.8352      0.00000
    340       3.8558      0.00000
    341       3.8820      0.00000
    342       3.8868      0.00000
    343       3.9099      0.00000
    344       3.9760      0.00000
    345       4.0208      0.00000
    346       4.0401      0.00000
    347       4.0681      0.00000
    348       4.1184      0.00000
    349       4.1591      0.00000
    350       4.1847      0.00000
    351       4.2049      0.00000
    352       4.2227      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9988      2.00000
      2     -31.8273      2.00000
      3     -30.9328      2.00000
      4     -30.9327      2.00000
      5     -30.3997      2.00000
      6     -29.7953      2.00000
      7     -29.5645      2.00000
      8     -29.5627      2.00000
      9     -28.5807      2.00000
     10     -28.5741      2.00000
     11     -28.1953      2.00000
     12     -28.1873      2.00000
     13     -26.2896      2.00000
     14     -25.7795      2.00000
     15     -25.7137      2.00000
     16     -25.7076      2.00000
     17     -25.1111      2.00000
     18     -25.0066      2.00000
     19     -24.9978      2.00000
     20     -24.7798      2.00000
     21     -24.7386      2.00000
     22     -24.6605      2.00000
     23     -24.6539      2.00000
     24     -24.5688      2.00000
     25     -24.5440      2.00000
     26     -24.5028      2.00000
     27     -24.3785      2.00000
     28     -24.3705      2.00000
     29     -24.2041      2.00000
     30     -24.2020      2.00000
     31     -24.1440      2.00000
     32     -24.1432      2.00000
     33     -24.1105      2.00000
     34     -24.1105      2.00000
     35     -24.0598      2.00000
     36     -24.0595      2.00000
     37     -24.0098      2.00000
     38     -24.0058      2.00000
     39     -23.8895      2.00000
     40     -23.8485      2.00000
     41     -23.1866      2.00000
     42     -23.1847      2.00000
     43     -23.0716      2.00000
     44     -22.6351      2.00000
     45     -22.6346      2.00000
     46     -22.5363      2.00000
     47     -22.0210      2.00000
     48     -22.0153      2.00000
     49     -21.7549      2.00000
     50     -21.7541      2.00000
     51     -20.1544      2.00000
     52     -20.1505      2.00000
     53     -20.1442      2.00000
     54     -20.1369      2.00000
     55     -20.0150      2.00000
     56     -20.0109      2.00000
     57     -20.0050      2.00000
     58     -20.0019      2.00000
     59     -19.8703      2.00000
     60     -19.8679      2.00000
     61     -19.6375      2.00000
     62     -19.6300      2.00000
     63     -19.2452      2.00000
     64     -17.9501      2.00000
     65     -17.7154      2.00000
     66     -17.5420      2.00000
     67     -16.8010      2.00000
     68     -15.7802      2.00000
     69     -15.7638      2.00000
     70     -15.6532      2.00000
     71     -15.5402      2.00000
     72     -15.4401      2.00000
     73     -15.4064      2.00000
     74     -15.2919      2.00000
     75     -15.0697      2.00000
     76     -15.0580      2.00000
     77     -14.5497      2.00000
     78     -14.5259      2.00000
     79     -14.4341      2.00000
     80     -14.4281      2.00000
     81     -14.4038      2.00000
     82     -14.3976      2.00000
     83     -14.2755      2.00000
     84     -14.1743      2.00000
     85     -14.0838      2.00000
     86     -14.0624      2.00000
     87     -13.9836      2.00000
     88     -13.9616      2.00000
     89     -13.9087      2.00000
     90     -13.8931      2.00000
     91     -13.6034      2.00000
     92     -13.5590      2.00000
     93     -13.4697      2.00000
     94     -13.3428      2.00000
     95     -13.2948      2.00000
     96     -13.2384      2.00000
     97     -13.1698      2.00000
     98     -13.1651      2.00000
     99     -13.1567      2.00000
    100     -13.1153      2.00000
    101     -13.0802      2.00000
    102     -13.0197      2.00000
    103     -13.0189      2.00000
    104     -12.9965      2.00000
    105     -12.8623      2.00000
    106     -12.8174      2.00000
    107     -12.6392      2.00000
    108     -12.6026      2.00000
    109     -12.4855      2.00000
    110     -12.4769      2.00000
    111     -12.0217      2.00000
    112     -11.9871      2.00000
    113     -11.7563      2.00000
    114     -11.7197      2.00000
    115     -11.7080      2.00000
    116     -11.5945      2.00000
    117     -11.4972      2.00000
    118     -11.4642      2.00000
    119     -11.3231      2.00000
    120     -11.2865      2.00000
    121     -11.2797      2.00000
    122     -11.1772      2.00000
    123     -11.1277      2.00000
    124     -10.8769      2.00000
    125     -10.8561      2.00000
    126     -10.8375      2.00000
    127     -10.6867      2.00000
    128     -10.6277      2.00000
    129     -10.5695      2.00000
    130     -10.3436      2.00000
    131     -10.3377      2.00000
    132     -10.3242      2.00000
    133     -10.2424      2.00000
    134     -10.2289      2.00000
    135     -10.2231      2.00000
    136     -10.2210      2.00000
    137     -10.1238      2.00000
    138     -10.0359      2.00000
    139      -9.9014      2.00000
    140      -9.8396      2.00000
    141      -9.7503      2.00000
    142      -9.6541      2.00000
    143      -9.6164      2.00000
    144      -9.5872      2.00000
    145      -9.5776      2.00000
    146      -9.4554      2.00000
    147      -9.3092      2.00000
    148      -8.9946      2.00000
    149      -8.9833      2.00000
    150      -8.9237      2.00000
    151      -8.8779      2.00000
    152      -8.8414      2.00000
    153      -8.7763      2.00000
    154      -8.6110      2.00000
    155      -8.5396      2.00000
    156      -8.5027      2.00000
    157      -8.4026      2.00000
    158      -8.3862      2.00000
    159      -8.3381      2.00000
    160      -8.2469      2.00000
    161      -8.1966      2.00000
    162      -8.1617      2.00000
    163      -8.1478      2.00000
    164      -8.0958      2.00000
    165      -8.0793      2.00000
    166      -8.0403      2.00000
    167      -7.9632      2.00000
    168      -7.9306      2.00000
    169      -7.8773      2.00000
    170      -7.8626      2.00000
    171      -7.8521      2.00000
    172      -7.7558      2.00000
    173      -7.7318      2.00000
    174      -7.6737      2.00000
    175      -7.6603      2.00000
    176      -7.6419      2.00000
    177      -7.5757      2.00000
    178      -7.4524      2.00000
    179      -7.4424      2.00000
    180      -7.3998      2.00000
    181      -7.3794      2.00000
    182      -7.3146      2.00000
    183      -7.2329      2.00000
    184      -7.2035      2.00000
    185      -7.1995      2.00000
    186      -7.1707      2.00000
    187      -7.1646      2.00000
    188      -7.1309      2.00000
    189      -7.0890      2.00000
    190      -6.9944      2.00000
    191      -6.9924      2.00000
    192      -6.9897      2.00000
    193      -6.9829      2.00000
    194      -6.9632      2.00000
    195      -6.9466      2.00000
    196      -6.7897      2.00000
    197      -6.7751      2.00000
    198      -6.7003      2.00000
    199      -6.6987      2.00000
    200      -6.6937      2.00000
    201      -6.5647      2.00000
    202      -6.5350      2.00000
    203      -6.5348      2.00000
    204      -6.3997      2.00000
    205      -6.3588      2.00000
    206      -6.3547      2.00000
    207      -6.3242      2.00000
    208      -6.3219      2.00000
    209      -6.2849      2.00000
    210      -6.2437      2.00000
    211      -6.2283      2.00000
    212      -6.1903      2.00000
    213      -6.1432      2.00000
    214      -6.1170      2.00000
    215      -6.0989      2.00000
    216      -6.0923      2.00000
    217      -6.0102      2.00000
    218      -5.9154      2.00000
    219      -5.8745      2.00000
    220      -5.8644      2.00000
    221      -5.8390      2.00000
    222      -5.7951      2.00000
    223      -5.7610      2.00000
    224      -5.7074      2.00000
    225      -5.6340      2.00000
    226      -5.5891      2.00000
    227      -5.4951      2.00000
    228      -5.4783      2.00000
    229      -5.2208      2.00000
    230      -5.1745      2.00000
    231      -5.1121      2.00000
    232      -4.9739      2.00000
    233      -4.9539      2.00000
    234      -4.9027      2.00000
    235      -4.8639      2.00000
    236      -4.8521      2.00000
    237      -4.7095      2.00000
    238      -4.6087      2.00000
    239      -4.5756      2.00000
    240      -4.4899      2.00000
    241      -4.4461      2.00000
    242      -4.2064      2.00000
    243      -4.1921      2.00000
    244      -4.1027      2.00000
    245      -4.0539      2.00000
    246      -4.0425      2.00000
    247      -3.9871      2.00000
    248      -3.9402      2.00000
    249      -3.9327      2.00000
    250      -3.8531      2.00000
    251      -3.8434      2.00000
    252      -3.8130      2.00000
    253      -3.7952      2.00000
    254      -3.7460      2.00000
    255      -3.7434      2.00000
    256      -3.7333      2.00000
    257      -3.6721      2.00000
    258      -3.6462      2.00000
    259      -3.6363      2.00000
    260      -3.6023      2.00000
    261      -3.5935      2.00000
    262      -3.5774      2.00000
    263      -3.5356      2.00000
    264      -3.5161      2.00000
    265      -3.5048      2.00000
    266      -3.4501      2.00000
    267      -3.3546      2.00000
    268      -3.2480      2.00000
    269      -2.1517      2.00000
    270      -2.1301      2.00000
    271      -2.0869      2.00000
    272      -2.0739      2.00000
    273      -1.9267      2.00000
    274      -1.9047      2.00000
    275      -1.7938      2.00000
    276      -1.7797      2.00000
    277      -1.7593      2.00000
    278      -1.6765      1.98339
    279      -1.6742      1.98027
    280      -1.6354      1.78263
    281      -1.3310      0.00000
    282      -0.7497      0.00000
    283      -0.3624      0.00000
    284      -0.0465      0.00000
    285       0.0498      0.00000
    286       0.4166      0.00000
    287       0.6780      0.00000
    288       0.8464      0.00000
    289       1.0338      0.00000
    290       1.2450      0.00000
    291       1.3024      0.00000
    292       1.4373      0.00000
    293       1.5743      0.00000
    294       1.6329      0.00000
    295       1.7586      0.00000
    296       1.7596      0.00000
    297       1.9438      0.00000
    298       2.0017      0.00000
    299       2.1648      0.00000
    300       2.2389      0.00000
    301       2.2725      0.00000
    302       2.3826      0.00000
    303       2.4336      0.00000
    304       2.4841      0.00000
    305       2.4916      0.00000
    306       2.5748      0.00000
    307       2.6600      0.00000
    308       2.6668      0.00000
    309       2.7092      0.00000
    310       2.7354      0.00000
    311       2.7761      0.00000
    312       2.7873      0.00000
    313       2.9032      0.00000
    314       2.9193      0.00000
    315       2.9731      0.00000
    316       3.0028      0.00000
    317       3.0415      0.00000
    318       3.0600      0.00000
    319       3.1038      0.00000
    320       3.1297      0.00000
    321       3.1579      0.00000
    322       3.1998      0.00000
    323       3.2254      0.00000
    324       3.2827      0.00000
    325       3.2926      0.00000
    326       3.3630      0.00000
    327       3.3793      0.00000
    328       3.3869      0.00000
    329       3.4261      0.00000
    330       3.5082      0.00000
    331       3.5329      0.00000
    332       3.5630      0.00000
    333       3.5818      0.00000
    334       3.6050      0.00000
    335       3.6335      0.00000
    336       3.6518      0.00000
    337       3.6659      0.00000
    338       3.7118      0.00000
    339       3.7660      0.00000
    340       3.8561      0.00000
    341       3.8624      0.00000
    342       3.8865      0.00000
    343       3.9066      0.00000
    344       3.9369      0.00000
    345       3.9631      0.00000
    346       4.0063      0.00000
    347       4.0417      0.00000
    348       4.0838      0.00000
    349       4.0861      0.00000
    350       4.1343      0.00000
    351       4.1428      0.00000
    352       4.2712      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.658  -0.238   0.000  -0.002   0.004   0.000  -0.002   0.004
 -0.238  -1.903   0.000  -0.002   0.006   0.000  -0.002   0.006
  0.000   0.000 -17.195  -0.000   0.000 -16.933  -0.000   0.000
 -0.002  -0.002  -0.000 -17.208  -0.004  -0.000 -16.945  -0.003
  0.004   0.006   0.000  -0.004 -17.210   0.000  -0.003 -16.947
  0.000   0.000 -16.933  -0.000   0.000 -16.667  -0.000   0.000
 -0.002  -0.002  -0.000 -16.945  -0.003  -0.000 -16.680  -0.003
  0.004   0.006   0.000  -0.003 -16.947   0.000  -0.003 -16.682
  0.000   0.000   0.005   0.000   0.000   0.005   0.000   0.000
 -0.000  -0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.005  -0.002   0.000   0.005  -0.001
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.037   0.088   0.000   0.038  -0.089   0.000   0.000   0.002   0.002   0.004
 -0.006   0.207   0.000   0.063  -0.245   0.000  -0.043   0.191   0.000   0.000  -0.009  -0.010  -0.012
  0.000   0.000   3.854   0.000   0.000  -1.755   0.000   0.000  -0.081   0.055   0.000   0.000   0.000
 -0.037   0.063   0.000   2.832  -0.347   0.000  -0.887   0.302   0.000   0.000   0.010  -0.026  -0.041
  0.088  -0.245   0.000  -0.347   2.786   0.000   0.302  -0.859   0.000   0.000   0.037  -0.023  -0.009
  0.000   0.000  -1.755   0.000   0.000   1.671   0.000   0.000   0.064  -0.045   0.000   0.000   0.000
  0.038  -0.043   0.000  -0.887   0.302   0.000   0.952  -0.258   0.000   0.000  -0.004   0.016   0.036
 -0.089   0.191   0.000   0.302  -0.859   0.000  -0.258   0.941   0.000   0.000  -0.028   0.022  -0.001
  0.000   0.000  -0.081   0.000   0.000   0.064   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.055   0.000   0.000  -0.045   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.010   0.037   0.000  -0.004  -0.028   0.000   0.000   0.002  -0.001   0.000
  0.002  -0.010   0.000  -0.026  -0.023   0.000   0.016   0.022   0.000   0.000  -0.001   0.004   0.002
  0.004  -0.012   0.000  -0.041  -0.009   0.000   0.036  -0.001   0.000   0.000   0.000   0.002   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196587
  Edisp (eV):   -8.19508

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88973.97570 88341.82590-99668.76507    -0.00000    -0.00000   426.61959
  Hartree 98184.28701 98126.85060-86262.05811    -0.00000    -0.00000   267.47852
  E(xc)   -2502.22110 -2505.89356 -2507.65127     0.00000     0.00000     0.83628
  Local  ************************178199.78334    -0.00000     0.00000  -643.75733
  n-local  -662.75374  -679.74936  -683.32127     0.00000     0.00000    -2.88457
  augment   151.85513   160.01973   160.96480     0.00000    -0.00000    -2.31501
  Kinetic 10102.48584 10296.88799 10295.10144    -0.00000     0.00000   -48.00159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.29854    -8.04854    -6.64375     0.00000    -0.00000     0.17714
  -------------------------------------------------------------------------------------
  Total      -5.53380     9.59201    -3.94197     0.00000     0.00000    -1.84697
  in kB      -2.40633     4.17102    -1.71414     0.00000     0.00000    -0.80314
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.216E+03 -.559E-11 0.805E+03   -.214E+03 0.186E-13 -.806E+03   -.226E+01 0.000E+00 0.887E+00   -.186E-01 0.177E-11 0.784E-01
   -.135E+03 0.708E-12 -.404E+02   0.137E+03 0.754E-13 0.375E+02   -.143E+01 0.000E+00 0.270E+01   -.483E-02 0.532E-12 0.139E+00
   0.418E+01 0.178E+01 0.115E+03   -.498E+01 -.226E+01 -.120E+03   0.748E+00 0.460E+00 0.404E+01   0.188E-01 -.262E-01 0.135E+00
   0.418E+01 -.178E+01 0.115E+03   -.498E+01 0.226E+01 -.120E+03   0.748E+00 -.460E+00 0.404E+01   0.188E-01 0.262E-01 0.135E+00
   -.121E+03 0.765E-12 0.902E+02   0.120E+03 0.280E-13 -.928E+02   0.111E+01 0.000E+00 0.233E+01   -.186E-01 -.193E-12 0.892E-01
   0.141E+03 -.708E-12 0.125E+04   -.137E+03 -.369E-13 -.124E+04   -.339E+01 0.000E+00 -.379E+01   -.811E-01 -.135E-11 -.483E-01
   -.143E+03 -.111E+03 0.973E+03   0.143E+03 0.110E+03 -.974E+03   0.184E+00 0.982E+00 0.666E+00   -.125E-01 0.398E-01 0.802E-01
   -.143E+03 0.111E+03 0.973E+03   0.143E+03 -.110E+03 -.974E+03   0.184E+00 -.982E+00 0.666E+00   -.125E-01 -.398E-01 0.802E-01
   0.166E+02 -.156E+02 0.951E+02   -.167E+02 0.155E+02 -.971E+02   -.160E-01 0.753E-02 0.195E+01   -.616E-03 0.779E-03 0.252E-01
   0.166E+02 0.156E+02 0.951E+02   -.167E+02 -.155E+02 -.971E+02   -.160E-01 -.753E-02 0.195E+01   -.616E-03 -.779E-03 0.252E-01
   0.127E+02 0.207E+02 -.187E+03   -.131E+02 -.197E+02 0.187E+03   0.526E+00 -.102E+01 0.170E+00   0.187E-02 -.164E-01 0.170E-01
   0.127E+02 -.207E+02 -.187E+03   -.131E+02 0.197E+02 0.187E+03   0.526E+00 0.102E+01 0.170E+00   0.187E-02 0.164E-01 0.170E-01
   -.105E+02 0.215E-12 -.228E+03   0.100E+02 -.112E-13 0.228E+03   0.660E+00 0.000E+00 0.459E+00   0.336E-02 0.882E-13 0.692E-02
   0.907E+01 -.145E-12 -.244E+03   -.854E+01 -.413E-14 0.241E+03   -.525E+00 0.000E+00 0.338E+01   -.584E-03 -.694E-13 0.272E-01
   0.196E+02 -.575E+01 -.159E+03   -.190E+02 0.615E+01 0.159E+03   -.651E+00 -.545E+00 -.299E-01   -.781E-03 -.123E-01 0.137E-01
   0.196E+02 0.575E+01 -.159E+03   -.190E+02 -.615E+01 0.159E+03   -.651E+00 0.545E+00 -.299E-01   -.781E-03 0.123E-01 0.137E-01
   -.304E+02 0.540E+02 -.300E+03   0.321E+02 -.515E+02 0.294E+03   -.213E+01 -.277E+01 0.625E+01   0.113E-01 -.195E-01 0.408E-01
   -.304E+02 -.540E+02 -.300E+03   0.321E+02 0.515E+02 0.294E+03   -.213E+01 0.277E+01 0.625E+01   0.113E-01 0.195E-01 0.408E-01
   0.754E+00 0.420E+02 -.377E+03   -.503E+00 -.389E+02 0.377E+03   -.128E+00 -.306E+01 0.105E+00   -.830E-02 -.498E-01 0.801E-01
   0.754E+00 -.420E+02 -.377E+03   -.503E+00 0.389E+02 0.377E+03   -.128E+00 0.306E+01 0.105E+00   -.830E-02 0.498E-01 0.801E-01
   0.486E+02 0.277E+02 0.737E+03   -.492E+02 -.258E+02 -.741E+03   0.425E+00 -.159E+01 0.408E+01   0.237E-02 -.126E-01 0.408E-01
   0.486E+02 -.277E+02 0.737E+03   -.492E+02 0.258E+02 -.741E+03   0.425E+00 0.159E+01 0.408E+01   0.237E-02 0.126E-01 0.408E-01
   -.477E+02 0.560E+02 0.631E+03   0.485E+02 -.556E+02 -.636E+03   -.113E+01 -.396E+00 0.447E+01   -.383E-05 0.107E-01 0.100E+00
   -.477E+02 -.560E+02 0.631E+03   0.485E+02 0.556E+02 -.636E+03   -.113E+01 0.396E+00 0.447E+01   -.383E-05 -.107E-01 0.100E+00
   0.132E+03 -.925E-12 -.530E+02   -.133E+03 0.124E-13 0.522E+02   0.442E+00 0.000E+00 0.784E+00   0.652E-02 0.309E-12 0.109E+00
   0.911E+02 -.292E-11 -.804E+03   -.920E+02 0.113E-13 0.804E+03   0.847E+00 0.000E+00 -.341E+00   0.239E-01 -.812E-12 0.362E-01
   0.672E+02 -.845E+02 -.291E+03   -.675E+02 0.854E+02 0.290E+03   0.237E+00 -.952E+00 0.134E+01   -.677E-02 -.208E-01 0.575E-01
   0.672E+02 0.845E+02 -.291E+03   -.675E+02 -.854E+02 0.290E+03   0.237E+00 0.952E+00 0.134E+01   -.677E-02 0.208E-01 0.575E-01
   0.899E+02 0.536E-11 0.189E+03   -.935E+02 -.124E-13 -.194E+03   0.367E+01 0.000E+00 0.420E+01   0.160E-01 -.410E-12 0.827E-01
   0.748E+02 0.894E-12 0.691E+03   -.754E+02 -.320E-13 -.692E+03   0.794E+00 0.000E+00 0.919E+00   -.121E-01 -.521E-12 0.539E-01
   -.399E+02 -.669E+02 0.284E+03   0.395E+02 0.668E+02 -.284E+03   0.460E+00 -.102E-01 0.774E+00   0.109E-02 0.216E-01 0.905E-01
   -.399E+02 0.669E+02 0.284E+03   0.395E+02 -.668E+02 -.284E+03   0.460E+00 0.102E-01 0.774E+00   0.109E-02 -.216E-01 0.905E-01
   0.122E+02 -.721E+02 -.890E+03   -.131E+02 0.911E+02 0.931E+03   0.101E+01 -.189E+02 -.409E+02   -.971E-02 -.721E-01 0.585E-01
   0.122E+02 0.721E+02 -.890E+03   -.131E+02 -.911E+02 0.931E+03   0.101E+01 0.189E+02 -.409E+02   -.971E-02 0.721E-01 0.585E-01
   -.769E+02 0.316E+03 -.455E+03   0.829E+02 -.352E+03 0.463E+03   -.597E+01 0.358E+02 -.778E+01   0.102E-01 -.307E-01 0.439E-01
   -.769E+02 -.316E+03 -.455E+03   0.829E+02 0.352E+03 0.463E+03   -.597E+01 -.358E+02 -.778E+01   0.102E-01 0.307E-01 0.439E-01
   0.214E+03 0.534E+02 -.182E+03   -.253E+03 -.535E+02 0.167E+03   0.388E+02 0.245E-01 0.153E+02   -.182E-02 -.192E-01 0.493E-01
   0.214E+03 -.534E+02 -.182E+03   -.253E+03 0.535E+02 0.167E+03   0.388E+02 -.245E-01 0.153E+02   -.182E-02 0.192E-01 0.493E-01
   -.699E+02 -.952E+02 -.711E+03   0.774E+02 0.112E+03 0.740E+03   -.748E+01 -.171E+02 -.294E+02   0.946E-02 -.237E-01 0.290E-01
   -.699E+02 0.952E+02 -.711E+03   0.774E+02 -.112E+03 0.740E+03   -.748E+01 0.171E+02 -.294E+02   0.946E-02 0.237E-01 0.290E-01
   -.143E+03 0.229E+03 -.470E+03   0.162E+03 -.262E+03 0.470E+03   -.191E+02 0.334E+02 -.690E+00   -.196E-01 -.443E-01 0.106E+00
   -.143E+03 -.229E+03 -.470E+03   0.162E+03 0.262E+03 0.470E+03   -.191E+02 -.334E+02 -.690E+00   -.196E-01 0.443E-01 0.106E+00
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   0.255E+03 -.263E+02 -.166E+03   -.293E+03 0.300E+02 0.139E+03   0.382E+02 -.368E+01 0.260E+02   -.105E-02 0.374E-01 0.814E-01
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 -----------------------------------------------------------------------------------------------
   -.325E+02 0.369E-10 -.212E+03   -.743E-12 0.266E-12 -.102E-11   0.326E+02 0.000E+00 0.207E+03   -.524E-01 0.502E-11 0.506E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.38438      8.02780      1.35679         0.018922      0.000000     -0.015193
      4.36300      8.02780      5.34793        -0.006639      0.000000      0.050304
      5.57923     12.86903      4.31667         0.041725     -0.023220      0.012824
      5.57923      3.18657      4.31667         0.041725      0.023220      0.012824
      1.14225      0.00000      4.70016         0.093325      0.000000     -0.140580
      2.04583      0.00000     -0.38397        -0.024569      0.000000      0.081470
      3.01174      5.57085      1.16771         0.020341     -0.020130     -0.064031
      3.01174     10.48475      1.16771         0.020341      0.020130     -0.064031
      9.51644     11.86493      2.75124        -0.027733     -0.021961      0.018694
      9.51644      4.19067      2.75124        -0.027733      0.021961      0.018694
      1.07048     11.81952      8.46675         0.042070      0.005707     -0.052360
      1.07048      4.23608      8.46675         0.042070     -0.005707     -0.052360
      7.61206      0.00000      9.24320         0.114821      0.000000      0.254103
      3.20346      8.02780      8.81272        -0.024217      0.000000      0.042676
      5.26396     12.98128      8.09301         0.055651     -0.054721     -0.163515
      5.26396      3.07432      8.09301         0.055651      0.054721     -0.163515
      8.36687     13.59448      7.30365        -0.422568     -0.252147      0.385566
      8.36687      2.46112      7.30365        -0.422568      0.252147      0.385566
      3.49110     10.87891      7.57736         0.127156     -0.044144      0.089858
      3.49110      5.17669      7.57736         0.127156      0.044144      0.089858
      9.44949      5.60189      0.48073        -0.133755      0.289015     -0.039707
      9.44949     10.45371      0.48073        -0.133755     -0.289015     -0.039707
      4.40263      2.66129      1.33307        -0.247194     -0.006416     -0.151725
      4.40263     13.39431      1.33307        -0.247194      0.006416     -0.151725
      1.12586      8.02780      5.32238        -0.007282      0.000000      0.051702
      8.37292      8.02780      9.92422        -0.068065      0.000000      0.020949
      3.56261     14.39590      7.14293        -0.065964     -0.048795     -0.007598
      3.56261      1.65970      7.14293        -0.065964      0.048795     -0.007598
      6.53391      0.00000      4.78600         0.042781      0.000000      0.100981
     -0.23378      0.00000      1.95108         0.081992      0.000000     -0.038836
      5.62040      6.16162      3.50700         0.053855     -0.040994      0.004813
      5.62040      9.89398      3.50700         0.053855      0.040994      0.004813
      3.39182     11.57256      8.90875         0.048876      0.035833     -0.036781
      3.39182      4.48304      8.90875         0.048876     -0.035833     -0.036781
      8.82958     12.22608      7.79537         0.009896      0.072735     -0.088594
      8.82958      3.82952      7.79537         0.009896     -0.072735     -0.088594
      6.91164     13.50377      7.01688         0.014357     -0.069394      0.031522
      6.91164      2.55183      7.01688         0.014357      0.069394      0.031522
      8.55063     14.50522      8.51876        -0.015911     -0.040122     -0.117480
      8.55063      1.55038      8.51876        -0.015911      0.040122     -0.117480
      3.95884      9.46907      7.80014        -0.027888      0.033830     -0.142659
      3.95884      6.58653      7.80014        -0.027888     -0.033830     -0.142659
      2.11840     10.90629      6.99655         0.004952     -0.066890     -0.075339
      2.11840      5.14931      6.99655         0.004952      0.066890     -0.075339
      9.13766     14.07538      6.19252         0.260617      0.160581     -0.264626
      9.13766      1.98022      6.19252         0.260617     -0.160581     -0.264626
      4.50454     11.52623      6.73060         0.054818      0.098018      0.096775
      4.50454      4.52937      6.73060         0.054818     -0.098018      0.096775
      1.33505      8.02780      8.27942        -0.017894      0.000000     -0.091702
      8.39011     10.88285      4.39088        -0.064683     -0.007018     -0.015712
      8.39011      5.17275      4.39088        -0.064683      0.007018     -0.015712
      1.45311     13.68690      9.08283        -0.010303      0.003698      0.129487
      1.45311      2.36870      9.08283        -0.010303     -0.003698      0.129487
      6.47809     11.38036      8.92326        -0.006306      0.062526     -0.044085
      6.47809      4.67524      8.92326        -0.006306     -0.062526     -0.044085
      1.58211     10.98932      3.90938         0.067799      0.066465      0.035385
      1.58211      5.06628      3.90938         0.067799     -0.066465      0.035385
      2.99661      8.02780      2.25861         0.001583      0.000000     -0.009699
      4.73253      3.78321      0.44700         0.009719      0.015037     -0.016620
      4.73253     12.27239      0.44700         0.009719     -0.015037     -0.016620
      0.14855      4.13405      0.71241         0.087090     -0.298769      0.025727
      0.14855     11.92155      0.71241         0.087090      0.298769      0.025727
      0.91700      6.22857     -0.29882         0.053767      0.008944     -0.037132
      0.91700      9.82703     -0.29882         0.053767     -0.008944     -0.037132
      8.11720      5.82475     -0.08833        -0.014614     -0.046109     -0.034514
      8.11720     10.23085     -0.08833        -0.014614      0.046109     -0.034514
      3.58275      1.64124      0.66170        -0.008328     -0.001825      0.092196
      3.58275     14.41436      0.66170        -0.008328      0.001825      0.092196
      5.63693      2.07237      1.92757         0.257895     -0.126716      0.161316
      5.63693     13.98323      1.92757         0.257895      0.126716      0.161316
      9.45887      6.13354      1.93925         0.010029      0.008349      0.083489
      9.45887      9.92206      1.93925         0.010029     -0.008349      0.083489
      3.58203      3.20094      2.53525        -0.033421      0.018075      0.079921
      3.58203     12.85466      2.53525        -0.033421     -0.018075      0.079921
      4.61794      8.02780     10.29760        -0.134487      0.000000      0.010759
      6.36477      0.00000     10.75129        -0.093230      0.000000      0.179975
     -0.36500      0.00000     10.83952         0.045532      0.000000      0.081022
      1.19592      2.52844      3.05718        -0.012281      0.049439      0.046200
      1.19592     13.52716      3.05718        -0.012281     -0.049439      0.046200
      5.54364     13.73917      9.93362        -0.054500     -0.078707      0.125891
      5.54364      2.31643      9.93362        -0.054500      0.078707      0.125891
      0.53319     10.60991     10.00714         0.101576      0.105098     -0.063324
      0.53319      5.44569     10.00714         0.101576     -0.105098     -0.063324
      8.01277      2.74349      2.75140        -0.022972      0.050297      0.028423
      8.01277     13.31211      2.75140        -0.022972     -0.050297      0.028423
      5.90426      0.00000      8.11711         0.380780      0.000000     -0.027105
      1.18776      8.02780      7.25237         0.029760      0.000000      0.061358
      0.45136      8.02780      8.73224        -0.031877      0.000000     -0.013501
      7.51702     10.53242      4.04002        -0.017866      0.057923     -0.000385
      7.51702      5.52318      4.04002        -0.017866     -0.057923     -0.000385
      8.90391     10.06279      4.52990         0.002010      0.057357     -0.003917
      8.90391      5.99281      4.52990         0.002010     -0.057357     -0.003917
      2.17878     14.06915      8.49001        -0.036734     -0.028077      0.067137
      2.17878      1.98645      8.49001        -0.036734      0.028077      0.067137
      0.62135     14.20900      8.94233        -0.043921      0.081356     -0.033827
      0.62135      1.84660      8.94233        -0.043921     -0.081356     -0.033827
      7.38377     11.53608      8.53908         0.054889     -0.033201     -0.006952
      7.38377      4.51952      8.53908         0.054889      0.033201     -0.006952
      6.21491     10.49572      8.61847        -0.063868     -0.100010     -0.022220
      6.21491      5.55988      8.61847        -0.063868      0.100010     -0.022220
      1.48022     10.10245      4.31651        -0.005674     -0.034564      0.026235
      1.48022      5.95315      4.31651        -0.005674      0.034564      0.026235
      2.05267     11.54348      4.55870        -0.051088     -0.095836     -0.141208
      2.05267      4.51212      4.55870        -0.051088      0.095836     -0.141208
      2.19807      8.02780      2.81865         0.020661      0.000000      0.028615
      3.79620      8.02780      2.81855        -0.034136      0.000000     -0.067429
      4.51971      8.02780     11.26559         0.029023      0.000000      0.105237
      5.58381      8.02780     10.10510         0.090515      0.000000      0.002282
      4.95704      0.00000      8.36725         0.007616      0.000000     -0.124964
     -0.54357      0.00000     11.79555        -0.027700      0.000000     -0.108408
      6.57008      0.00000     11.70073        -0.114428      0.000000     -0.209821
      0.60577      0.00000     10.75696        -0.038558      0.000000     -0.114549
      2.16413      2.77334      2.75426         0.179525     -0.022881      0.047836
      2.16413     13.28226      2.75426         0.179525      0.022881      0.047836
      0.90920      1.81838      2.43652        -0.027714     -0.034728      0.007936
      0.90920     14.23722      2.43652        -0.027714      0.034728      0.007936
      5.95201     13.07082     10.51071        -0.045347      0.042171     -0.013717
      5.95201      2.98478     10.51071        -0.045347     -0.042171     -0.013717
      5.76999     14.66302     10.30726         0.022671      0.043577      0.127210
      5.76999      1.39258     10.30726         0.022671     -0.043577      0.127210
     -0.08717      9.82644     10.00160        -0.137918     -0.113739     -0.039421
     -0.08717      6.22916     10.00160        -0.137918      0.113739     -0.039421
      1.13292     10.48203     10.76130         0.011002      0.035566      0.051455
      1.13292      5.57357     10.76130         0.011002     -0.035566      0.051455
      8.41080      1.86167      2.54474        -0.044513     -0.011263      0.023334
      8.41080     14.19393      2.54474        -0.044513      0.011263      0.023334
      7.16259      2.70120      2.21034        -0.112853     -0.021319     -0.061477
      7.16259     13.35440      2.21034        -0.112853      0.021319     -0.061477
      7.56663      0.00000      5.56407        -0.019653      0.000000     -0.208662
      5.87668      0.00000      7.13471         0.012684      0.000000     -0.021589
 -----------------------------------------------------------------------------------
    total drift:                               -0.000397      0.000000     -0.011386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.3405996071 eV

  energy  without entropy=     -671.3116671182  energy(sigma->0) =     -671.32613336
 
 d Force = 0.1569126E-01[-0.827E-04, 0.315E-01]  d Energy = 0.1547295E-01 0.218E-03
 d Force =-0.2517547E+02[-0.250E+02,-0.253E+02]  d Ewald  =-0.2517560E+02 0.123E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.1205292E-01  (-0.9608437E+00)
 number of electron     559.9999704 magnetization 
 augmentation part       34.6915393 magnetization 

  free energy =  -0.663157511314E+03  energy without entropy=  -0.663130915572E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3005775E-01  (-0.2534061E-01)
 number of electron     559.9999704 magnetization 
 augmentation part       34.5973561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5174
  0.5174

  free energy =  -0.663187569062E+03  energy without entropy=  -0.663141200675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1058584E-01  (-0.1071320E-01)
 number of electron     559.9999703 magnetization 
 augmentation part       34.7484108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6061
  0.9949  0.2172

  free energy =  -0.663198154905E+03  energy without entropy=  -0.663193557550E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.1784638E-01  (-0.9533282E-03)
 number of electron     559.9999703 magnetization 
 augmentation part       34.7131617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8878
  0.2477  1.0099  1.4058

  free energy =  -0.663180308527E+03  energy without entropy=  -0.663162359705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4125902E-02  (-0.4834362E-02)
 number of electron     559.9999703 magnetization 
 augmentation part       34.6277005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  1.7722  0.9949  0.2141  0.2141

  free energy =  -0.663184434429E+03  energy without entropy=  -0.663143705229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.5068878E-02  (-0.1423584E-02)
 number of electron     559.9999704 magnetization 
 augmentation part       34.6388779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8481
  2.1072  0.9108  0.7251  0.2486  0.2486

  free energy =  -0.663179365551E+03  energy without entropy=  -0.663139525940E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.2295623E-02  (-0.1278579E-02)
 number of electron     559.9999704 magnetization 
 augmentation part       34.6842406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9045
  2.2243  1.0009  1.0009  0.6920  0.2544  0.2544

  free energy =  -0.663177069928E+03  energy without entropy=  -0.663148393761E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.3155231E-04  (-0.3401122E-03)
 number of electron     559.9999704 magnetization 
 augmentation part       34.6842406 magnetization 

  free energy =  -0.663177038376E+03  energy without entropy=  -0.663148225724E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0822       2 -39.0908       3 -38.2086       4 -38.2086       5 -39.2901
       6 -37.6807       7 -36.8175       8 -36.8175       9 -41.5282      10 -41.5282
      11 -44.7492      12 -44.7492      13 -44.2532      14 -45.0327      15 -44.3605
      16 -44.3605      17 -99.8270      18 -99.8270      19-100.0908      20-100.0908
      21 -95.6950      22 -95.6950      23 -95.8194      24 -95.8194      25 -97.2403
      26 -98.4433      27 -97.9357      28 -97.9357      29 -99.1498      30 -96.0122
      31 -95.8313      32 -95.8313      33 -79.5581      34 -79.5581      35 -79.6331
      36 -79.6331      37 -79.5233      38 -79.5233      39 -79.6158      40 -79.6158
      41 -79.9865      42 -79.9865      43 -79.7034      44 -79.7034      45 -79.0120
      46 -79.0120      47 -79.5456      48 -79.5456      49 -80.0947      50 -78.0164
      51 -78.0164      52 -79.9929      53 -79.9929      54 -80.2770      55 -80.2770
      56 -78.4989      57 -78.4989      58 -77.8237      59 -75.2177      60 -75.2177
      61 -75.5406      62 -75.5406      63 -75.2536      64 -75.2536      65 -75.2582
      66 -75.2582      67 -75.4085      68 -75.4085      69 -75.5943      70 -75.5943
      71 -75.5297      72 -75.5297      73 -75.7559      74 -75.7559      75 -81.7453
      76 -79.0963      77 -81.1286      78 -77.2477      79 -77.2477      80 -80.1659
      81 -80.1659      82 -81.1426      83 -81.1426      84 -77.3169      85 -77.3169
      86 -80.3374      87 -42.4848      88 -43.4648      89 -41.0979      90 -41.0979
      91 -41.9684      92 -41.9684      93 -42.9294      94 -42.9294      95 -43.4547
      96 -43.4547      97 -43.4823      98 -43.4823      99 -44.2116     100 -44.2116
     101 -42.1120     102 -42.1120     103 -42.4174     104 -42.4174     105 -41.7610
     106 -41.8187     107 -45.4453     108 -45.0427     109 -43.8841     110 -45.0829
     111 -43.7786     112 -44.9308     113 -39.5852     114 -39.5852     115 -41.0412
     116 -41.0412     117 -44.2313     118 -44.2313     119 -42.8588     120 -42.8588
     121 -44.0387     122 -44.0387     123 -45.0712     124 -45.0712     125 -40.9071
     126 -40.9071     127 -40.2049     128 -40.2049     129 -42.7043     130 -43.7770
 
 
 
 E-fermi :  -1.5911     XC(G=0):  -4.2054     alpha+bet : -3.1975

 Fermi energy:        -1.5910977969

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9857      2.00000
      2     -31.8321      2.00000
      3     -30.9421      2.00000
      4     -30.9421      2.00000
      5     -30.4012      2.00000
      6     -29.7988      2.00000
      7     -29.5652      2.00000
      8     -29.5634      2.00000
      9     -28.5830      2.00000
     10     -28.5763      2.00000
     11     -28.1808      2.00000
     12     -28.1728      2.00000
     13     -26.2892      2.00000
     14     -25.7900      2.00000
     15     -25.7107      2.00000
     16     -25.7044      2.00000
     17     -25.0842      2.00000
     18     -25.0016      2.00000
     19     -24.9901      2.00000
     20     -24.7637      2.00000
     21     -24.7196      2.00000
     22     -24.6506      2.00000
     23     -24.6434      2.00000
     24     -24.5718      2.00000
     25     -24.5407      2.00000
     26     -24.5179      2.00000
     27     -24.3918      2.00000
     28     -24.3850      2.00000
     29     -24.2166      2.00000
     30     -24.2144      2.00000
     31     -24.1494      2.00000
     32     -24.1486      2.00000
     33     -24.1003      2.00000
     34     -24.0997      2.00000
     35     -24.0605      2.00000
     36     -24.0601      2.00000
     37     -23.9941      2.00000
     38     -23.9906      2.00000
     39     -23.8886      2.00000
     40     -23.8467      2.00000
     41     -23.1953      2.00000
     42     -23.1935      2.00000
     43     -23.0876      2.00000
     44     -22.6404      2.00000
     45     -22.6400      2.00000
     46     -22.5397      2.00000
     47     -21.9863      2.00000
     48     -21.9806      2.00000
     49     -21.7601      2.00000
     50     -21.7592      2.00000
     51     -20.1517      2.00000
     52     -20.1478      2.00000
     53     -20.1416      2.00000
     54     -20.1329      2.00000
     55     -20.0296      2.00000
     56     -20.0281      2.00000
     57     -20.0070      2.00000
     58     -20.0021      2.00000
     59     -19.9015      2.00000
     60     -19.8994      2.00000
     61     -19.6248      2.00000
     62     -19.6175      2.00000
     63     -19.2593      2.00000
     64     -17.9590      2.00000
     65     -17.7047      2.00000
     66     -17.5302      2.00000
     67     -16.7981      2.00000
     68     -15.7787      2.00000
     69     -15.7672      2.00000
     70     -15.6564      2.00000
     71     -15.5271      2.00000
     72     -15.4269      2.00000
     73     -15.4108      2.00000
     74     -15.2818      2.00000
     75     -15.0749      2.00000
     76     -15.0648      2.00000
     77     -14.5663      2.00000
     78     -14.5389      2.00000
     79     -14.4464      2.00000
     80     -14.4403      2.00000
     81     -14.4122      2.00000
     82     -14.4053      2.00000
     83     -14.2787      2.00000
     84     -14.1888      2.00000
     85     -14.0938      2.00000
     86     -14.0743      2.00000
     87     -13.9754      2.00000
     88     -13.9631      2.00000
     89     -13.9105      2.00000
     90     -13.8943      2.00000
     91     -13.6205      2.00000
     92     -13.5685      2.00000
     93     -13.4787      2.00000
     94     -13.3453      2.00000
     95     -13.2978      2.00000
     96     -13.2427      2.00000
     97     -13.1706      2.00000
     98     -13.1656      2.00000
     99     -13.1304      2.00000
    100     -13.1154      2.00000
    101     -13.0809      2.00000
    102     -13.0210      2.00000
    103     -13.0198      2.00000
    104     -12.9890      2.00000
    105     -12.8795      2.00000
    106     -12.8332      2.00000
    107     -12.6372      2.00000
    108     -12.5607      2.00000
    109     -12.5067      2.00000
    110     -12.4315      2.00000
    111     -12.0468      2.00000
    112     -11.9532      2.00000
    113     -11.7649      2.00000
    114     -11.6906      2.00000
    115     -11.6844      2.00000
    116     -11.6030      2.00000
    117     -11.5181      2.00000
    118     -11.4762      2.00000
    119     -11.3356      2.00000
    120     -11.3090      2.00000
    121     -11.2915      2.00000
    122     -11.1931      2.00000
    123     -11.1383      2.00000
    124     -10.8586      2.00000
    125     -10.8295      2.00000
    126     -10.8108      2.00000
    127     -10.6987      2.00000
    128     -10.6409      2.00000
    129     -10.5799      2.00000
    130     -10.5433      2.00000
    131     -10.4746      2.00000
    132     -10.3571      2.00000
    133     -10.2666      2.00000
    134     -10.2619      2.00000
    135     -10.2212      2.00000
    136     -10.1959      2.00000
    137     -10.1384      2.00000
    138      -9.8315      2.00000
    139      -9.7631      2.00000
    140      -9.6124      2.00000
    141      -9.5961      2.00000
    142      -9.5832      2.00000
    143      -9.5831      2.00000
    144      -9.5297      2.00000
    145      -9.4531      2.00000
    146      -9.4300      2.00000
    147      -9.3197      2.00000
    148      -9.2812      2.00000
    149      -9.1626      2.00000
    150      -9.0752      2.00000
    151      -9.0725      2.00000
    152      -8.8019      2.00000
    153      -8.6897      2.00000
    154      -8.6446      2.00000
    155      -8.6314      2.00000
    156      -8.5440      2.00000
    157      -8.4129      2.00000
    158      -8.3981      2.00000
    159      -8.2878      2.00000
    160      -8.2366      2.00000
    161      -8.2275      2.00000
    162      -8.1046      2.00000
    163      -8.0893      2.00000
    164      -8.0422      2.00000
    165      -8.0058      2.00000
    166      -7.9699      2.00000
    167      -7.9374      2.00000
    168      -7.9250      2.00000
    169      -7.9155      2.00000
    170      -7.8802      2.00000
    171      -7.8250      2.00000
    172      -7.7995      2.00000
    173      -7.7344      2.00000
    174      -7.7124      2.00000
    175      -7.6877      2.00000
    176      -7.6391      2.00000
    177      -7.5309      2.00000
    178      -7.5042      2.00000
    179      -7.4824      2.00000
    180      -7.3774      2.00000
    181      -7.3462      2.00000
    182      -7.3049      2.00000
    183      -7.2479      2.00000
    184      -7.2095      2.00000
    185      -7.2053      2.00000
    186      -7.1812      2.00000
    187      -7.1507      2.00000
    188      -7.0912      2.00000
    189      -7.0607      2.00000
    190      -6.9930      2.00000
    191      -6.9875      2.00000
    192      -6.9621      2.00000
    193      -6.9573      2.00000
    194      -6.9521      2.00000
    195      -6.9309      2.00000
    196      -6.7906      2.00000
    197      -6.7700      2.00000
    198      -6.7032      2.00000
    199      -6.6736      2.00000
    200      -6.6664      2.00000
    201      -6.5766      2.00000
    202      -6.5345      2.00000
    203      -6.5311      2.00000
    204      -6.4536      2.00000
    205      -6.4249      2.00000
    206      -6.3239      2.00000
    207      -6.3172      2.00000
    208      -6.3040      2.00000
    209      -6.2902      2.00000
    210      -6.2623      2.00000
    211      -6.2329      2.00000
    212      -6.1835      2.00000
    213      -6.1807      2.00000
    214      -6.1289      2.00000
    215      -6.1203      2.00000
    216      -6.0874      2.00000
    217      -6.0179      2.00000
    218      -5.9233      2.00000
    219      -5.9162      2.00000
    220      -5.8667      2.00000
    221      -5.7851      2.00000
    222      -5.7709      2.00000
    223      -5.7274      2.00000
    224      -5.6967      2.00000
    225      -5.6059      2.00000
    226      -5.5726      2.00000
    227      -5.5252      2.00000
    228      -5.5013      2.00000
    229      -5.2123      2.00000
    230      -5.1737      2.00000
    231      -5.1092      2.00000
    232      -4.9685      2.00000
    233      -4.9537      2.00000
    234      -4.8939      2.00000
    235      -4.8667      2.00000
    236      -4.8532      2.00000
    237      -4.6951      2.00000
    238      -4.5764      2.00000
    239      -4.5168      2.00000
    240      -4.4528      2.00000
    241      -4.4474      2.00000
    242      -4.2176      2.00000
    243      -4.1741      2.00000
    244      -4.1554      2.00000
    245      -4.1056      2.00000
    246      -4.0736      2.00000
    247      -3.9850      2.00000
    248      -3.8953      2.00000
    249      -3.8920      2.00000
    250      -3.8580      2.00000
    251      -3.8517      2.00000
    252      -3.8451      2.00000
    253      -3.7649      2.00000
    254      -3.7510      2.00000
    255      -3.7423      2.00000
    256      -3.6859      2.00000
    257      -3.6704      2.00000
    258      -3.6699      2.00000
    259      -3.6388      2.00000
    260      -3.6116      2.00000
    261      -3.5774      2.00000
    262      -3.5612      2.00000
    263      -3.5368      2.00000
    264      -3.5336      2.00000
    265      -3.5084      2.00000
    266      -3.4514      2.00000
    267      -3.3493      2.00000
    268      -3.2490      2.00000
    269      -2.1571      2.00000
    270      -2.1356      2.00000
    271      -2.1020      2.00000
    272      -2.0638      2.00000
    273      -1.9446      2.00000
    274      -1.9246      2.00000
    275      -1.7918      2.00000
    276      -1.7690      2.00000
    277      -1.7565      2.00000
    278      -1.6765      1.98429
    279      -1.6711      1.97633
    280      -1.6327      1.76086
    281      -1.5690      0.53214
    282      -0.8440      0.00000
    283      -0.2026      0.00000
    284       0.1850      0.00000
    285       0.2325      0.00000
    286       0.5693      0.00000
    287       0.6849      0.00000
    288       0.7159      0.00000
    289       0.8557      0.00000
    290       1.1389      0.00000
    291       1.1646      0.00000
    292       1.4491      0.00000
    293       1.6186      0.00000
    294       1.6276      0.00000
    295       1.7313      0.00000
    296       1.8337      0.00000
    297       1.9528      0.00000
    298       2.0099      0.00000
    299       2.0630      0.00000
    300       2.2155      0.00000
    301       2.2816      0.00000
    302       2.3453      0.00000
    303       2.3671      0.00000
    304       2.3857      0.00000
    305       2.4800      0.00000
    306       2.5275      0.00000
    307       2.5448      0.00000
    308       2.6101      0.00000
    309       2.6911      0.00000
    310       2.7349      0.00000
    311       2.7650      0.00000
    312       2.8237      0.00000
    313       2.9329      0.00000
    314       2.9349      0.00000
    315       2.9790      0.00000
    316       3.0303      0.00000
    317       3.0367      0.00000
    318       3.0610      0.00000
    319       3.0776      0.00000
    320       3.1046      0.00000
    321       3.1790      0.00000
    322       3.2212      0.00000
    323       3.2294      0.00000
    324       3.2601      0.00000
    325       3.3155      0.00000
    326       3.3300      0.00000
    327       3.4008      0.00000
    328       3.4359      0.00000
    329       3.4712      0.00000
    330       3.5152      0.00000
    331       3.5430      0.00000
    332       3.5910      0.00000
    333       3.6149      0.00000
    334       3.6450      0.00000
    335       3.6545      0.00000
    336       3.7527      0.00000
    337       3.7591      0.00000
    338       3.8145      0.00000
    339       3.8344      0.00000
    340       3.8606      0.00000
    341       3.8872      0.00000
    342       3.9016      0.00000
    343       3.9229      0.00000
    344       3.9778      0.00000
    345       4.0214      0.00000
    346       4.0388      0.00000
    347       4.0738      0.00000
    348       4.1191      0.00000
    349       4.1612      0.00000
    350       4.1907      0.00000
    351       4.2136      0.00000
    352       4.2351      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9857      2.00000
      2     -31.8321      2.00000
      3     -30.9421      2.00000
      4     -30.9421      2.00000
      5     -30.4012      2.00000
      6     -29.7988      2.00000
      7     -29.5652      2.00000
      8     -29.5634      2.00000
      9     -28.5830      2.00000
     10     -28.5762      2.00000
     11     -28.1810      2.00000
     12     -28.1729      2.00000
     13     -26.2892      2.00000
     14     -25.7900      2.00000
     15     -25.7107      2.00000
     16     -25.7044      2.00000
     17     -25.0844      2.00000
     18     -25.0020      2.00000
     19     -24.9904      2.00000
     20     -24.7633      2.00000
     21     -24.7193      2.00000
     22     -24.6519      2.00000
     23     -24.6438      2.00000
     24     -24.5703      2.00000
     25     -24.5400      2.00000
     26     -24.5177      2.00000
     27     -24.3911      2.00000
     28     -24.3840      2.00000
     29     -24.2164      2.00000
     30     -24.2142      2.00000
     31     -24.1493      2.00000
     32     -24.1485      2.00000
     33     -24.1037      2.00000
     34     -24.1031      2.00000
     35     -24.0560      2.00000
     36     -24.0556      2.00000
     37     -23.9966      2.00000
     38     -23.9929      2.00000
     39     -23.8883      2.00000
     40     -23.8466      2.00000
     41     -23.1954      2.00000
     42     -23.1936      2.00000
     43     -23.0876      2.00000
     44     -22.6404      2.00000
     45     -22.6400      2.00000
     46     -22.5396      2.00000
     47     -22.0054      2.00000
     48     -21.9997      2.00000
     49     -21.7375      2.00000
     50     -21.7367      2.00000
     51     -20.1511      2.00000
     52     -20.1474      2.00000
     53     -20.1424      2.00000
     54     -20.1336      2.00000
     55     -20.0286      2.00000
     56     -20.0272      2.00000
     57     -20.0074      2.00000
     58     -20.0023      2.00000
     59     -19.9067      2.00000
     60     -19.9044      2.00000
     61     -19.6248      2.00000
     62     -19.6176      2.00000
     63     -19.2594      2.00000
     64     -17.9589      2.00000
     65     -17.7057      2.00000
     66     -17.5311      2.00000
     67     -16.7979      2.00000
     68     -15.7784      2.00000
     69     -15.7678      2.00000
     70     -15.6563      2.00000
     71     -15.5269      2.00000
     72     -15.4272      2.00000
     73     -15.4113      2.00000
     74     -15.2819      2.00000
     75     -15.0748      2.00000
     76     -15.0636      2.00000
     77     -14.5594      2.00000
     78     -14.5352      2.00000
     79     -14.4444      2.00000
     80     -14.4386      2.00000
     81     -14.4130      2.00000
     82     -14.4066      2.00000
     83     -14.2800      2.00000
     84     -14.1845      2.00000
     85     -14.0831      2.00000
     86     -14.0761      2.00000
     87     -13.9924      2.00000
     88     -13.9629      2.00000
     89     -13.9104      2.00000
     90     -13.8946      2.00000
     91     -13.6212      2.00000
     92     -13.5702      2.00000
     93     -13.4791      2.00000
     94     -13.3458      2.00000
     95     -13.2982      2.00000
     96     -13.2420      2.00000
     97     -13.1702      2.00000
     98     -13.1656      2.00000
     99     -13.1304      2.00000
    100     -13.1159      2.00000
    101     -13.0808      2.00000
    102     -13.0208      2.00000
    103     -13.0201      2.00000
    104     -12.9850      2.00000
    105     -12.8617      2.00000
    106     -12.8140      2.00000
    107     -12.6197      2.00000
    108     -12.5882      2.00000
    109     -12.5075      2.00000
    110     -12.4558      2.00000
    111     -12.0283      2.00000
    112     -11.9890      2.00000
    113     -11.7606      2.00000
    114     -11.7256      2.00000
    115     -11.7169      2.00000
    116     -11.5995      2.00000
    117     -11.5003      2.00000
    118     -11.4656      2.00000
    119     -11.3326      2.00000
    120     -11.2955      2.00000
    121     -11.2875      2.00000
    122     -11.1843      2.00000
    123     -11.1347      2.00000
    124     -10.8686      2.00000
    125     -10.8432      2.00000
    126     -10.8241      2.00000
    127     -10.6918      2.00000
    128     -10.6333      2.00000
    129     -10.5691      2.00000
    130     -10.3569      2.00000
    131     -10.3471      2.00000
    132     -10.3345      2.00000
    133     -10.2376      2.00000
    134     -10.2350      2.00000
    135     -10.2198      2.00000
    136     -10.2124      2.00000
    137     -10.1329      2.00000
    138     -10.0263      2.00000
    139      -9.8915      2.00000
    140      -9.8322      2.00000
    141      -9.7557      2.00000
    142      -9.6492      2.00000
    143      -9.6046      2.00000
    144      -9.5754      2.00000
    145      -9.5683      2.00000
    146      -9.4509      2.00000
    147      -9.3026      2.00000
    148      -8.9957      2.00000
    149      -8.9842      2.00000
    150      -8.9163      2.00000
    151      -8.8717      2.00000
    152      -8.8470      2.00000
    153      -8.7832      2.00000
    154      -8.6181      2.00000
    155      -8.5473      2.00000
    156      -8.5096      2.00000
    157      -8.4093      2.00000
    158      -8.3898      2.00000
    159      -8.3421      2.00000
    160      -8.2502      2.00000
    161      -8.1997      2.00000
    162      -8.1666      2.00000
    163      -8.1434      2.00000
    164      -8.0981      2.00000
    165      -8.0725      2.00000
    166      -8.0354      2.00000
    167      -7.9582      2.00000
    168      -7.9316      2.00000
    169      -7.8749      2.00000
    170      -7.8622      2.00000
    171      -7.8540      2.00000
    172      -7.7605      2.00000
    173      -7.7316      2.00000
    174      -7.6632      2.00000
    175      -7.6619      2.00000
    176      -7.6394      2.00000
    177      -7.5581      2.00000
    178      -7.4494      2.00000
    179      -7.4414      2.00000
    180      -7.4006      2.00000
    181      -7.3775      2.00000
    182      -7.3003      2.00000
    183      -7.2339      2.00000
    184      -7.2011      2.00000
    185      -7.1962      2.00000
    186      -7.1637      2.00000
    187      -7.1610      2.00000
    188      -7.1317      2.00000
    189      -7.0804      2.00000
    190      -6.9957      2.00000
    191      -6.9911      2.00000
    192      -6.9829      2.00000
    193      -6.9748      2.00000
    194      -6.9591      2.00000
    195      -6.9575      2.00000
    196      -6.7848      2.00000
    197      -6.7718      2.00000
    198      -6.7021      2.00000
    199      -6.6954      2.00000
    200      -6.6940      2.00000
    201      -6.5655      2.00000
    202      -6.5363      2.00000
    203      -6.5314      2.00000
    204      -6.3941      2.00000
    205      -6.3569      2.00000
    206      -6.3524      2.00000
    207      -6.3293      2.00000
    208      -6.3227      2.00000
    209      -6.2836      2.00000
    210      -6.2510      2.00000
    211      -6.2348      2.00000
    212      -6.1940      2.00000
    213      -6.1462      2.00000
    214      -6.1263      2.00000
    215      -6.0990      2.00000
    216      -6.0985      2.00000
    217      -6.0173      2.00000
    218      -5.9214      2.00000
    219      -5.8657      2.00000
    220      -5.8563      2.00000
    221      -5.8277      2.00000
    222      -5.7766      2.00000
    223      -5.7421      2.00000
    224      -5.7003      2.00000
    225      -5.6050      2.00000
    226      -5.5794      2.00000
    227      -5.4971      2.00000
    228      -5.4802      2.00000
    229      -5.2186      2.00000
    230      -5.1729      2.00000
    231      -5.1073      2.00000
    232      -4.9716      2.00000
    233      -4.9509      2.00000
    234      -4.8928      2.00000
    235      -4.8629      2.00000
    236      -4.8499      2.00000
    237      -4.7098      2.00000
    238      -4.6028      2.00000
    239      -4.5699      2.00000
    240      -4.4828      2.00000
    241      -4.4373      2.00000
    242      -4.2145      2.00000
    243      -4.2013      2.00000
    244      -4.1129      2.00000
    245      -4.0563      2.00000
    246      -4.0544      2.00000
    247      -3.9873      2.00000
    248      -3.9353      2.00000
    249      -3.9333      2.00000
    250      -3.8560      2.00000
    251      -3.8414      2.00000
    252      -3.8097      2.00000
    253      -3.7978      2.00000
    254      -3.7473      2.00000
    255      -3.7418      2.00000
    256      -3.7353      2.00000
    257      -3.6747      2.00000
    258      -3.6486      2.00000
    259      -3.6396      2.00000
    260      -3.6053      2.00000
    261      -3.5976      2.00000
    262      -3.5845      2.00000
    263      -3.5427      2.00000
    264      -3.5206      2.00000
    265      -3.5104      2.00000
    266      -3.4503      2.00000
    267      -3.3532      2.00000
    268      -3.2501      2.00000
    269      -2.1444      2.00000
    270      -2.1364      2.00000
    271      -2.0924      2.00000
    272      -2.0675      2.00000
    273      -1.9324      2.00000
    274      -1.9108      2.00000
    275      -1.7912      2.00000
    276      -1.7805      2.00000
    277      -1.7571      2.00000
    278      -1.6757      1.98331
    279      -1.6743      1.98143
    280      -1.6346      1.78165
    281      -1.3289      0.00000
    282      -0.7526      0.00000
    283      -0.3660      0.00000
    284      -0.0425      0.00000
    285       0.0567      0.00000
    286       0.4172      0.00000
    287       0.6746      0.00000
    288       0.8684      0.00000
    289       1.0293      0.00000
    290       1.2706      0.00000
    291       1.3072      0.00000
    292       1.4293      0.00000
    293       1.5846      0.00000
    294       1.6330      0.00000
    295       1.7638      0.00000
    296       1.7689      0.00000
    297       1.9473      0.00000
    298       2.0044      0.00000
    299       2.1675      0.00000
    300       2.2386      0.00000
    301       2.2715      0.00000
    302       2.3871      0.00000
    303       2.4252      0.00000
    304       2.4810      0.00000
    305       2.4866      0.00000
    306       2.5854      0.00000
    307       2.6639      0.00000
    308       2.6834      0.00000
    309       2.7097      0.00000
    310       2.7421      0.00000
    311       2.7831      0.00000
    312       2.7895      0.00000
    313       2.8995      0.00000
    314       2.9189      0.00000
    315       2.9844      0.00000
    316       3.0046      0.00000
    317       3.0509      0.00000
    318       3.0691      0.00000
    319       3.1098      0.00000
    320       3.1303      0.00000
    321       3.1642      0.00000
    322       3.2070      0.00000
    323       3.2184      0.00000
    324       3.2746      0.00000
    325       3.3000      0.00000
    326       3.3731      0.00000
    327       3.3818      0.00000
    328       3.3871      0.00000
    329       3.4286      0.00000
    330       3.4927      0.00000
    331       3.5479      0.00000
    332       3.5728      0.00000
    333       3.5913      0.00000
    334       3.6081      0.00000
    335       3.6351      0.00000
    336       3.6555      0.00000
    337       3.6778      0.00000
    338       3.7192      0.00000
    339       3.7729      0.00000
    340       3.8616      0.00000
    341       3.8651      0.00000
    342       3.8823      0.00000
    343       3.8990      0.00000
    344       3.9441      0.00000
    345       3.9660      0.00000
    346       3.9993      0.00000
    347       4.0424      0.00000
    348       4.0819      0.00000
    349       4.0948      0.00000
    350       4.1307      0.00000
    351       4.1464      0.00000
    352       4.2794      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.658  -0.239   0.000  -0.002   0.004   0.000  -0.002   0.004
 -0.239  -1.902   0.000  -0.002   0.006   0.000  -0.002   0.006
  0.000   0.000 -17.196   0.000   0.000 -16.934   0.000   0.000
 -0.002  -0.002   0.000 -17.209  -0.004   0.000 -16.946  -0.003
  0.004   0.006   0.000  -0.004 -17.211   0.000  -0.003 -16.948
  0.000   0.000 -16.934   0.000   0.000 -16.668   0.000   0.000
 -0.002  -0.002   0.000 -16.946  -0.003   0.000 -16.681  -0.003
  0.004   0.006   0.000  -0.003 -16.948   0.000  -0.003 -16.682
  0.000   0.000   0.005   0.000   0.000   0.005   0.000   0.000
  0.000   0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.003  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.005  -0.001   0.000   0.005  -0.001
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.036   0.088   0.000   0.037  -0.090   0.000   0.000   0.002   0.002   0.004
 -0.006   0.206   0.000   0.060  -0.243   0.000  -0.040   0.189   0.000   0.000  -0.009  -0.010  -0.012
  0.000   0.000   3.842   0.000   0.000  -1.744   0.000   0.000  -0.080   0.054   0.000   0.000   0.000
 -0.036   0.060   0.000   2.830  -0.347   0.000  -0.885   0.302   0.000   0.000   0.010  -0.026  -0.041
  0.088  -0.243   0.000  -0.347   2.785   0.000   0.302  -0.858   0.000   0.000   0.037  -0.023  -0.009
  0.000   0.000  -1.744   0.000   0.000   1.660   0.000   0.000   0.064  -0.044   0.000   0.000   0.000
  0.037  -0.040   0.000  -0.885   0.302   0.000   0.949  -0.258   0.000   0.000  -0.003   0.016   0.035
 -0.090   0.189   0.000   0.302  -0.858   0.000  -0.258   0.939   0.000   0.000  -0.028   0.022  -0.001
  0.000   0.000  -0.080   0.000   0.000   0.064   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.054   0.000   0.000  -0.044   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.010   0.037   0.000  -0.003  -0.028   0.000   0.000   0.002  -0.001   0.000
  0.002  -0.010   0.000  -0.026  -0.023   0.000   0.016   0.022   0.000   0.000  -0.001   0.004   0.002
  0.004  -0.012   0.000  -0.041  -0.009   0.000   0.035  -0.001   0.000   0.000   0.000   0.002   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196617
  Edisp (eV):   -8.19538

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88982.42968 88357.84825-99683.63551    -0.00000    -0.00000   429.88241
  Hartree 98192.31346 98143.39558-86274.61914    -0.00000    -0.00000   267.35858
  E(xc)   -2502.21615 -2505.88290 -2507.66239    -0.00000    -0.00000     0.84713
  Local  ************************178226.48993    -0.00000     0.00000  -646.12290
  n-local  -662.48642  -679.73332  -683.65380    -0.00000     0.00000    -2.72748
  augment   151.87607   160.05832   160.96379     0.00000    -0.00000    -2.35517
  Kinetic 10101.38508 10297.00469 10296.25186     0.00000     0.00000   -48.55486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.28626    -8.03644    -6.64485     0.00000    -0.00000     0.17203
  -------------------------------------------------------------------------------------
  Total      -5.64908     9.73838    -3.86218     0.00000     0.00000    -1.50026
  in kB      -2.45646     4.23466    -1.67944     0.00000     0.00000    -0.65238
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.216E+03 0.408E-11 0.807E+03   -.214E+03 0.289E-13 -.808E+03   -.226E+01 0.000E+00 0.859E+00   0.477E-02 -.152E-11 0.433E-01
   -.136E+03 0.125E-11 -.400E+02   0.137E+03 0.154E-13 0.371E+02   -.141E+01 0.000E+00 0.271E+01   -.194E-02 -.460E-12 0.149E+00
   0.414E+01 0.301E+01 0.115E+03   -.493E+01 -.344E+01 -.120E+03   0.736E+00 0.445E+00 0.405E+01   0.137E-01 -.643E-01 0.165E+00
   0.414E+01 -.301E+01 0.115E+03   -.493E+01 0.344E+01 -.120E+03   0.736E+00 -.445E+00 0.405E+01   0.137E-01 0.643E-01 0.165E+00
   -.120E+03 0.156E-11 0.908E+02   0.119E+03 -.106E-12 -.933E+02   0.114E+01 0.000E+00 0.231E+01   -.821E-02 0.754E-12 0.106E+00
   0.140E+03 -.637E-12 0.125E+04   -.137E+03 -.435E-13 -.124E+04   -.337E+01 0.000E+00 -.381E+01   -.997E-01 0.204E-12 -.921E-01
   -.143E+03 -.111E+03 0.973E+03   0.143E+03 0.110E+03 -.974E+03   0.184E+00 0.981E+00 0.673E+00   -.464E-01 0.900E-01 0.576E-01
   -.143E+03 0.111E+03 0.973E+03   0.143E+03 -.110E+03 -.974E+03   0.184E+00 -.981E+00 0.673E+00   -.464E-01 -.900E-01 0.576E-01
   0.168E+02 -.154E+02 0.952E+02   -.168E+02 0.153E+02 -.972E+02   -.170E-01 0.691E-03 0.195E+01   -.106E-03 -.115E-01 0.185E-01
   0.168E+02 0.154E+02 0.952E+02   -.168E+02 -.153E+02 -.972E+02   -.170E-01 -.691E-03 0.195E+01   -.106E-03 0.115E-01 0.185E-01
   0.127E+02 0.209E+02 -.187E+03   -.131E+02 -.199E+02 0.187E+03   0.516E+00 -.103E+01 0.187E+00   0.220E-02 -.210E-01 0.227E-01
   0.127E+02 -.209E+02 -.187E+03   -.131E+02 0.199E+02 0.187E+03   0.516E+00 0.103E+01 0.187E+00   0.220E-02 0.210E-01 0.227E-01
   -.108E+02 -.180E-12 -.229E+03   0.103E+02 -.834E-13 0.229E+03   0.725E+00 0.000E+00 0.367E+00   0.207E-02 0.281E-12 0.140E-01
   0.898E+01 0.472E-12 -.244E+03   -.846E+01 -.344E-13 0.241E+03   -.518E+00 0.000E+00 0.338E+01   0.449E-03 -.190E-12 0.308E-01
   0.198E+02 -.570E+01 -.159E+03   -.192E+02 0.609E+01 0.159E+03   -.688E+00 -.513E+00 0.736E-01   -.522E-03 -.166E-01 0.199E-01
   0.198E+02 0.570E+01 -.159E+03   -.192E+02 -.609E+01 0.159E+03   -.688E+00 0.513E+00 0.736E-01   -.522E-03 0.166E-01 0.199E-01
   -.306E+02 0.539E+02 -.297E+03   0.325E+02 -.513E+02 0.291E+03   -.188E+01 -.263E+01 0.570E+01   0.331E-03 -.371E-01 0.746E-01
   -.306E+02 -.539E+02 -.297E+03   0.325E+02 0.513E+02 0.291E+03   -.188E+01 0.263E+01 0.570E+01   0.331E-03 0.371E-01 0.746E-01
   0.135E+01 0.423E+02 -.378E+03   -.109E+01 -.391E+02 0.378E+03   -.179E+00 -.303E+01 0.189E-01   -.305E-02 -.628E-01 0.952E-01
   0.135E+01 -.423E+02 -.378E+03   -.109E+01 0.391E+02 0.378E+03   -.179E+00 0.303E+01 0.189E-01   -.305E-02 0.628E-01 0.952E-01
   0.485E+02 0.282E+02 0.736E+03   -.490E+02 -.264E+02 -.740E+03   0.495E+00 -.172E+01 0.424E+01   -.163E-02 0.238E-01 0.127E-01
   0.485E+02 -.282E+02 0.736E+03   -.490E+02 0.264E+02 -.740E+03   0.495E+00 0.172E+01 0.424E+01   -.163E-02 -.238E-01 0.127E-01
   -.496E+02 0.557E+02 0.630E+03   0.504E+02 -.554E+02 -.635E+03   -.857E+00 -.364E+00 0.450E+01   -.140E-01 0.365E-01 0.110E+00
   -.496E+02 -.557E+02 0.630E+03   0.504E+02 0.554E+02 -.635E+03   -.857E+00 0.364E+00 0.450E+01   -.140E-01 -.365E-01 0.110E+00
   0.132E+03 0.170E-11 -.525E+02   -.133E+03 0.561E-13 0.517E+02   0.440E+00 0.000E+00 0.758E+00   0.596E-02 -.135E-11 0.113E+00
   0.915E+02 -.430E-11 -.804E+03   -.924E+02 -.248E-12 0.805E+03   0.849E+00 0.000E+00 -.366E+00   0.190E-01 -.111E-11 0.414E-01
   0.677E+02 -.843E+02 -.292E+03   -.680E+02 0.853E+02 0.291E+03   0.238E+00 -.954E+00 0.133E+01   -.155E-02 -.319E-01 0.822E-01
   0.677E+02 0.843E+02 -.292E+03   -.680E+02 -.853E+02 0.291E+03   0.238E+00 0.954E+00 0.133E+01   -.155E-02 0.319E-01 0.822E-01
   0.907E+02 0.381E-11 0.189E+03   -.945E+02 -.124E-12 -.193E+03   0.362E+01 0.000E+00 0.404E+01   0.121E-01 0.201E-12 0.111E+00
   0.755E+02 -.181E-11 0.691E+03   -.762E+02 -.311E-13 -.692E+03   0.794E+00 0.000E+00 0.909E+00   -.365E-02 0.206E-12 0.375E-01
   -.397E+02 -.668E+02 0.284E+03   0.393E+02 0.667E+02 -.285E+03   0.455E+00 -.196E-01 0.783E+00   0.671E-02 0.410E-01 0.882E-01
   -.397E+02 0.668E+02 0.284E+03   0.393E+02 -.667E+02 -.285E+03   0.455E+00 0.196E-01 0.783E+00   0.671E-02 -.410E-01 0.882E-01
   0.124E+02 -.714E+02 -.891E+03   -.134E+02 0.905E+02 0.932E+03   0.975E+00 -.190E+02 -.409E+02   -.514E-02 -.834E-01 0.682E-01
   0.124E+02 0.714E+02 -.891E+03   -.134E+02 -.905E+02 0.932E+03   0.975E+00 0.190E+02 -.409E+02   -.514E-02 0.834E-01 0.682E-01
   -.780E+02 0.317E+03 -.452E+03   0.843E+02 -.352E+03 0.460E+03   -.630E+01 0.359E+02 -.764E+01   0.371E-02 -.452E-01 0.654E-01
   -.780E+02 -.317E+03 -.452E+03   0.843E+02 0.352E+03 0.460E+03   -.630E+01 -.359E+02 -.764E+01   0.371E-02 0.452E-01 0.654E-01
   0.213E+03 0.536E+02 -.183E+03   -.252E+03 -.536E+02 0.168E+03   0.389E+02 -.696E-01 0.152E+02   -.376E-02 -.358E-01 0.749E-01
   0.213E+03 -.536E+02 -.183E+03   -.252E+03 0.536E+02 0.168E+03   0.389E+02 0.696E-01 0.152E+02   -.376E-02 0.358E-01 0.749E-01
   -.705E+02 -.950E+02 -.712E+03   0.782E+02 0.112E+03 0.741E+03   -.773E+01 -.171E+02 -.294E+02   0.307E-02 -.313E-01 0.525E-01
   -.705E+02 0.950E+02 -.712E+03   0.782E+02 -.112E+03 0.741E+03   -.773E+01 0.171E+02 -.294E+02   0.307E-02 0.313E-01 0.525E-01
   -.143E+03 0.229E+03 -.469E+03   0.162E+03 -.262E+03 0.469E+03   -.191E+02 0.335E+02 -.440E+00   -.167E-01 -.490E-01 0.118E+00
   -.143E+03 -.229E+03 -.469E+03   0.162E+03 0.262E+03 0.469E+03   -.191E+02 -.335E+02 -.440E+00   -.167E-01 0.490E-01 0.118E+00
   0.254E+03 0.262E+02 -.166E+03   -.292E+03 -.299E+02 0.139E+03   0.381E+02 0.371E+01 0.260E+02   0.227E-02 -.529E-01 0.957E-01
   0.254E+03 -.262E+02 -.166E+03   -.292E+03 0.299E+02 0.139E+03   0.381E+02 -.371E+01 0.260E+02   0.227E-02 0.529E-01 0.957E-01
   -.180E+03 -.621E+02 0.761E+02   0.208E+03 0.780E+02 -.118E+03   -.279E+02 -.160E+02 0.414E+02   0.152E-02 -.151E-01 0.688E-01
   -.180E+03 0.621E+02 0.761E+02   0.208E+03 -.780E+02 -.118E+03   -.279E+02 0.160E+02 0.414E+02   0.152E-02 0.151E-01 0.688E-01
   -.171E+03 -.430E+02 -.648E+02   0.201E+03 0.595E+02 0.317E+02   -.307E+02 -.164E+02 0.332E+02   -.835E-03 -.463E-01 0.932E-01
   -.171E+03 0.430E+02 -.648E+02   0.201E+03 -.595E+02 0.317E+02   -.307E+02 0.164E+02 0.332E+02   -.835E-03 0.463E-01 0.932E-01
   0.774E+02 -.194E-12 -.533E+03   -.550E+02 0.469E-13 0.541E+03   -.225E+02 0.000E+00 -.822E+01   0.463E-01 -.920E-12 0.136E+00
   0.356E+02 0.438E+02 -.365E+01   -.292E+02 -.477E+01 0.135E+02   -.644E+01 -.390E+02 -.100E+02   0.143E-03 -.292E-01 0.830E-01
   0.356E+02 -.438E+02 -.365E+01   -.292E+02 0.477E+01 0.135E+02   -.644E+01 0.390E+02 -.100E+02   0.143E-03 0.292E-01 0.830E-01
   -.771E+02 -.964E+01 -.741E+03   0.856E+02 -.110E+02 0.768E+03   -.848E+01 0.208E+02 -.267E+02   -.429E-02 -.473E-01 0.514E-01
   -.771E+02 0.964E+01 -.741E+03   0.856E+02 0.110E+02 0.768E+03   -.848E+01 -.208E+02 -.267E+02   -.429E-02 0.473E-01 0.514E-01
   -.264E+02 0.143E+03 -.704E+03   0.990E+01 -.120E+03 0.731E+03   0.165E+02 -.234E+02 -.276E+02   -.551E-02 -.628E-01 0.523E-01
   -.264E+02 -.143E+03 -.704E+03   0.990E+01 0.120E+03 0.731E+03   0.165E+02 0.234E+02 -.276E+02   -.551E-02 0.628E-01 0.523E-01
   -.833E+01 0.243E+02 0.138E+03   -.163E+01 -.149E+02 -.177E+03   0.996E+01 -.930E+01 0.386E+02   -.341E-02 -.335E-01 0.792E-01
   -.833E+01 -.243E+02 0.138E+03   -.163E+01 0.149E+02 -.177E+03   0.996E+01 0.930E+01 0.386E+02   -.341E-02 0.335E-01 0.792E-01
   -.621E+02 0.320E-11 0.483E+03   0.619E+02 0.326E-13 -.528E+03   0.190E+00 0.000E+00 0.443E+02   0.166E-02 -.410E-12 0.510E-01
   -.145E+03 -.179E+03 0.942E+03   0.158E+03 0.214E+03 -.973E+03   -.134E+02 -.350E+02 0.311E+02   0.130E-01 0.793E-01 -.272E-01
   -.145E+03 0.179E+03 0.942E+03   0.158E+03 -.214E+03 -.973E+03   -.134E+02 0.350E+02 0.311E+02   0.130E-01 -.793E-01 -.272E-01
   0.258E+01 0.320E+03 0.733E+03   0.598E+01 -.362E+03 -.736E+03   -.852E+01 0.414E+02 0.303E+01   -.694E-02 0.330E-01 0.553E-02
   0.258E+01 -.320E+03 0.733E+03   0.598E+01 0.362E+03 -.736E+03   -.852E+01 -.414E+02 0.303E+01   -.694E-02 -.330E-01 0.553E-02
   -.191E+03 -.119E+03 0.979E+03   0.225E+03 0.141E+03 -.101E+04   -.336E+02 -.225E+02 0.283E+02   -.192E-01 0.150E-01 0.572E-03
   -.191E+03 0.119E+03 0.979E+03   0.225E+03 -.141E+03 -.101E+04   -.336E+02 0.225E+02 0.283E+02   -.192E-01 -.150E-01 0.572E-03
   0.317E+03 0.120E+02 0.902E+03   -.362E+03 -.666E+01 -.924E+03   0.443E+02 -.532E+01 0.211E+02   0.233E-01 0.215E-01 -.396E-02
   0.317E+03 -.120E+02 0.902E+03   -.362E+03 0.666E+01 -.924E+03   0.443E+02 0.532E+01 0.211E+02   0.233E-01 -.215E-01 -.396E-02
   0.821E+02 0.188E+03 0.809E+03   -.106E+03 -.220E+03 -.830E+03   0.240E+02 0.321E+02 0.211E+02   -.516E-01 -.821E-02 -.661E-02
   0.821E+02 -.188E+03 0.809E+03   -.106E+03 0.220E+03 -.830E+03   0.240E+02 -.321E+02 0.211E+02   -.516E-01 0.821E-02 -.661E-02
   -.217E+03 0.198E+03 0.492E+03   0.251E+03 -.220E+03 -.478E+03   -.334E+02 0.221E+02 -.141E+02   0.678E-01 0.641E-02 0.873E-01
   -.217E+03 -.198E+03 0.492E+03   0.251E+03 0.220E+03 -.478E+03   -.334E+02 -.221E+02 -.141E+02   0.678E-01 -.641E-02 0.873E-01
   0.404E+02 -.132E+03 0.248E+03   -.400E+02 0.152E+03 -.216E+03   -.444E+00 -.193E+02 -.325E+02   -.281E-02 0.202E-01 0.390E-01
   0.404E+02 0.132E+03 0.248E+03   -.400E+02 -.152E+03 -.216E+03   -.444E+00 0.193E+02 -.325E+02   -.281E-02 -.202E-01 0.390E-01
   0.754E+02 -.324E+02 0.215E+03   -.900E+02 0.476E+02 -.187E+03   0.146E+02 -.152E+02 -.280E+02   -.466E-01 0.617E-01 0.133E+00
   0.754E+02 0.324E+02 0.215E+03   -.900E+02 -.476E+02 -.187E+03   0.146E+02 0.152E+02 -.280E+02   -.466E-01 -.617E-01 0.133E+00
   -.196E+02 0.191E-11 -.783E+03   -.470E+01 -.319E-12 0.759E+03   0.243E+02 0.000E+00 0.240E+02   -.773E-01 -.430E-12 0.678E-01
   0.583E+02 -.835E-12 -.866E+03   -.698E+02 -.210E-12 0.840E+03   0.114E+02 0.000E+00 0.260E+02   0.549E-02 0.118E-11 0.253E-01
   -.726E+02 0.377E-11 -.830E+03   0.451E+02 -.128E-12 0.799E+03   0.276E+02 0.000E+00 0.310E+02   0.591E-02 0.585E-12 0.196E-01
   0.298E+02 0.643E+02 0.247E+03   -.404E+02 -.509E+02 -.218E+03   0.106E+02 -.133E+02 -.288E+02   -.252E-01 0.319E-01 0.686E-01
   0.298E+02 -.643E+02 0.247E+03   -.404E+02 0.509E+02 -.218E+03   0.106E+02 0.133E+02 -.288E+02   -.252E-01 -.319E-01 0.686E-01
   0.106E+03 0.639E+02 -.787E+03   -.128E+03 -.630E+02 0.763E+03   0.217E+02 -.103E+01 0.247E+02   0.153E-02 -.392E-01 0.356E-01
   0.106E+03 -.639E+02 -.787E+03   -.128E+03 0.630E+02 0.763E+03   0.217E+02 0.103E+01 0.247E+02   0.153E-02 0.392E-01 0.356E-01
   0.388E+02 0.935E+01 -.770E+03   -.448E+02 0.165E+02 0.748E+03   0.597E+01 -.257E+02 0.212E+02   0.420E-01 -.911E-01 0.447E-01
   0.388E+02 -.935E+01 -.770E+03   -.448E+02 -.165E+02 0.748E+03   0.597E+01 0.257E+02 0.212E+02   0.420E-01 0.911E-01 0.447E-01
   -.653E+01 0.173E+02 0.378E+03   0.139E+02 0.747E+01 -.356E+03   -.750E+01 -.247E+02 -.222E+02   0.346E-01 0.257E-01 0.600E-01
   -.653E+01 -.173E+02 0.378E+03   0.139E+02 -.747E+01 -.356E+03   -.750E+01 0.247E+02 -.222E+02   0.346E-01 -.257E-01 0.600E-01
   0.686E+02 0.200E-11 -.454E+03   -.420E+02 -.247E-12 0.475E+03   -.263E+02 0.000E+00 -.204E+02   0.125E-01 0.674E-12 0.447E-01
   0.342E+02 0.752E-13 0.165E+01   -.351E+02 0.101E-13 -.782E+01   0.836E+00 0.000E+00 0.611E+01   0.329E-02 -.165E-12 0.217E-01
   0.739E+02 -.116E-12 -.118E+03   -.806E+02 0.286E-14 0.122E+03   0.665E+01 0.000E+00 -.347E+01   0.101E-01 -.163E-12 0.154E-01
   0.592E+02 0.379E+02 0.369E+02   -.656E+02 -.404E+02 -.394E+02   0.637E+01 0.245E+01 0.256E+01   0.876E-03 -.497E-02 0.135E-01
   0.592E+02 -.379E+02 0.369E+02   -.656E+02 0.404E+02 -.394E+02   0.637E+01 -.245E+01 0.256E+01   0.876E-03 0.497E-02 0.135E-01
   -.263E+02 0.808E+02 -.188E+02   0.307E+02 -.875E+02 0.200E+02   -.444E+01 0.680E+01 -.125E+01   0.990E-04 -.392E-02 0.137E-01
   -.263E+02 -.808E+02 -.188E+02   0.307E+02 0.875E+02 0.200E+02   -.444E+01 -.680E+01 -.125E+01   0.990E-04 0.392E-02 0.137E-01
   -.483E+02 -.386E+02 -.615E+02   0.533E+02 0.412E+02 0.576E+02   -.505E+01 -.256E+01 0.392E+01   -.501E-03 -.633E-02 0.919E-02
   -.483E+02 0.386E+02 -.615E+02   0.533E+02 -.412E+02 0.576E+02   -.505E+01 0.256E+01 0.392E+01   -.501E-03 0.633E-02 0.919E-02
   0.255E+02 -.410E+02 -.108E+03   -.320E+02 0.450E+02 0.107E+03   0.647E+01 -.398E+01 0.917E+00   -.586E-03 -.537E-02 0.856E-02
   0.255E+02 0.410E+02 -.108E+03   -.320E+02 -.450E+02 0.107E+03   0.647E+01 0.398E+01 0.917E+00   -.586E-03 0.537E-02 0.856E-02
   -.571E+02 0.292E+02 -.786E+02   0.641E+02 -.279E+02 0.758E+02   -.692E+01 -.133E+01 0.282E+01   -.587E-03 -.898E-02 0.978E-02
   -.571E+02 -.292E+02 -.786E+02   0.641E+02 0.279E+02 0.758E+02   -.692E+01 0.133E+01 0.282E+01   -.587E-03 0.898E-02 0.978E-02
   0.190E+01 0.959E+02 -.740E+02   -.430E+01 -.104E+03 0.714E+02   0.240E+01 0.763E+01 0.259E+01   -.239E-02 -.899E-02 0.115E-01
   0.190E+01 -.959E+02 -.740E+02   -.430E+01 0.104E+03 0.714E+02   0.240E+01 -.763E+01 0.259E+01   -.239E-02 0.899E-02 0.115E-01
   0.841E+01 0.732E+02 -.170E+02   -.929E+01 -.807E+02 0.201E+02   0.896E+00 0.741E+01 -.314E+01   -.197E-03 -.453E-02 0.139E-01
   0.841E+01 -.732E+02 -.170E+02   -.929E+01 0.807E+02 0.201E+02   0.896E+00 -.741E+01 -.314E+01   -.197E-03 0.453E-02 0.139E-01
   -.383E+02 -.445E+02 -.432E+02   0.424E+02 0.494E+02 0.486E+02   -.409E+01 -.493E+01 -.543E+01   -.784E-03 -.644E-02 0.142E-01
   -.383E+02 0.445E+02 -.432E+02   0.424E+02 -.494E+02 0.486E+02   -.409E+01 0.493E+01 -.543E+01   -.784E-03 0.644E-02 0.142E-01
   0.605E+02 0.181E-12 0.114E+02   -.675E+02 0.839E-14 -.693E+01   0.701E+01 0.000E+00 -.445E+01   -.770E-03 -.977E-13 0.107E-01
   -.706E+02 0.574E-12 0.229E+02   0.776E+02 0.594E-14 -.186E+02   -.696E+01 0.000E+00 -.437E+01   -.330E-04 -.734E-13 0.107E-01
   0.679E+01 0.478E-12 -.215E+03   -.771E+01 -.979E-14 0.223E+03   0.971E+00 0.000E+00 -.835E+01   -.845E-02 -.612E-13 -.176E-01
   -.858E+02 -.620E-13 -.109E+03   0.937E+02 -.142E-12 0.107E+03   -.786E+01 0.000E+00 0.168E+01   -.159E-01 -.984E-13 0.848E-02
   0.930E+02 0.885E-13 -.106E+03   -.101E+03 -.468E-13 0.107E+03   0.796E+01 0.000E+00 -.197E+01   -.243E-03 0.905E-13 0.849E-02
   0.367E+01 -.566E-13 -.219E+03   -.536E+01 -.169E-13 0.227E+03   0.171E+01 0.000E+00 -.823E+01   0.522E-03 0.957E-13 -.825E-04
   -.942E+01 0.168E-13 -.224E+03   0.109E+02 -.240E-13 0.232E+03   -.166E+01 0.000E+00 -.805E+01   0.948E-03 0.146E-12 0.114E-02
   -.971E+02 -.621E-12 -.131E+03   0.105E+03 -.185E-13 0.130E+03   -.832E+01 0.000E+00 0.945E+00   -.154E-02 0.675E-13 0.383E-02
   -.311E+02 0.591E+01 0.648E+02   0.365E+02 -.466E+01 -.663E+02   -.521E+01 -.134E+01 0.156E+01   -.635E-02 0.693E-02 0.145E-01
   -.311E+02 -.591E+01 0.648E+02   0.365E+02 0.466E+01 -.663E+02   -.521E+01 0.134E+01 0.156E+01   -.635E-02 -.693E-02 0.145E-01
   0.204E+02 0.613E+02 0.120E+03   -.228E+02 -.671E+02 -.125E+03   0.234E+01 0.569E+01 0.492E+01   -.510E-02 0.336E-02 0.934E-02
   0.204E+02 -.613E+02 0.120E+03   -.228E+02 0.671E+02 -.125E+03   0.234E+01 -.569E+01 0.492E+01   -.510E-02 -.336E-02 0.934E-02
   -.275E+02 0.668E+02 -.195E+03   0.308E+02 -.727E+02 0.200E+03   -.340E+01 0.592E+01 -.489E+01   -.177E-03 -.785E-02 0.301E-02
   -.275E+02 -.668E+02 -.195E+03   0.308E+02 0.727E+02 0.200E+03   -.340E+01 -.592E+01 -.489E+01   -.177E-03 0.785E-02 0.301E-02
   0.102E+02 -.325E+02 -.159E+03   -.898E+01 0.384E+02 0.162E+03   -.124E+01 -.587E+01 -.230E+01   0.645E-03 -.432E-02 0.475E-02
   0.102E+02 0.325E+02 -.159E+03   -.898E+01 -.384E+02 0.162E+03   -.124E+01 0.587E+01 -.230E+01   0.645E-03 0.432E-02 0.475E-02
   0.513E+02 0.551E+02 -.124E+03   -.562E+02 -.610E+02 0.124E+03   0.473E+01 0.577E+01 0.144E+00   0.908E-02 -.752E-02 0.584E-02
   0.513E+02 -.551E+02 -.124E+03   -.562E+02 0.610E+02 0.124E+03   0.473E+01 -.577E+01 0.144E+00   0.908E-02 0.752E-02 0.584E-02
   -.484E+02 0.132E+02 -.203E+03   0.536E+02 -.141E+02 0.210E+03   -.522E+01 0.928E+00 -.655E+01   0.312E-02 -.142E-01 -.344E-02
   -.484E+02 -.132E+02 -.203E+03   0.536E+02 0.141E+02 0.210E+03   -.522E+01 -.928E+00 -.655E+01   0.312E-02 0.142E-01 -.344E-02
   -.209E+02 0.735E+02 0.908E+02   0.240E+02 -.806E+02 -.924E+02   -.313E+01 0.695E+01 0.160E+01   0.413E-02 0.234E-02 0.825E-02
   -.209E+02 -.735E+02 0.908E+02   0.240E+02 0.806E+02 -.924E+02   -.313E+01 -.695E+01 0.160E+01   0.413E-02 -.234E-02 0.825E-02
   0.348E+02 0.335E+01 0.124E+03   -.409E+02 -.368E+01 -.128E+03   0.598E+01 0.279E+00 0.382E+01   0.132E-01 0.569E-02 0.104E-01
   0.348E+02 -.335E+01 0.124E+03   -.409E+02 0.368E+01 -.128E+03   0.598E+01 -.279E+00 0.382E+01   0.132E-01 -.569E-02 0.104E-01
   -.304E+02 0.000E+00 -.142E+02   0.347E+02 -.215E-13 0.170E+02   -.423E+01 0.000E+00 -.296E+01   0.636E-04 0.108E-12 0.130E-01
   0.166E+02 0.106E-13 0.328E+02   -.167E+02 -.350E-13 -.411E+02   0.111E+00 0.000E+00 0.817E+01   0.800E-03 0.777E-13 0.104E-01
 -----------------------------------------------------------------------------------------------
   -.339E+02 0.567E-11 -.211E+03   0.210E-12 0.459E-12 -.487E-11   0.341E+02 0.000E+00 0.206E+03   -.144E+00 0.622E-11 0.545E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.38212      8.02780      1.35333         0.023393      0.000000     -0.014198
      4.36513      8.02780      5.34773        -0.007330      0.000000      0.038341
      5.58401     12.86659      4.32058         0.041583     -0.020846      0.001456
      5.58401      3.18901      4.32058         0.041583      0.020846      0.001456
      1.14985      0.00000      4.69194         0.090180      0.000000     -0.122763
      2.04379      0.00000     -0.38179        -0.023256      0.000000      0.081224
      3.01161      5.56818      1.16883         0.015590     -0.015279     -0.068893
      3.01161     10.48742      1.16883         0.015590      0.015279     -0.068893
      9.51511     11.86470      2.75057        -0.021884     -0.016260      0.001795
      9.51511      4.19090      2.75057        -0.021884      0.016260      0.001795
      1.06878     11.81901      8.46397         0.040970      0.010097     -0.041256
      1.06878      4.23659      8.46397         0.040970     -0.010097     -0.041256
      7.61365      0.00000      9.25241         0.147259      0.000000      0.172786
      3.20336      8.02780      8.80919        -0.023881      0.000000      0.047644
      5.26648     12.98070      8.09115         0.010130     -0.031042     -0.091520
      5.26648      3.07490      8.09115         0.010130      0.031042     -0.091520
      8.36118     13.59556      7.30405        -0.029361     -0.037524      0.086267
      8.36118      2.46004      7.30405        -0.029361      0.037524      0.086267
      3.49182     10.87905      7.57871         0.084270      0.018905      0.030801
      3.49182      5.17655      7.57871         0.084270     -0.018905      0.030801
      9.44910      5.60258      0.47902        -0.058735      0.173987      0.054896
      9.44910     10.45302      0.47902        -0.058735     -0.173987      0.054896
      4.39867      2.65924      1.33878        -0.060467     -0.012801     -0.190471
      4.39867     13.39636      1.33878        -0.060467      0.012801     -0.190471
      1.12722      8.02780      5.32178        -0.007233      0.000000      0.036540
      8.37619      8.02780      9.92833        -0.069949      0.000000      0.011730
      3.56173     14.39699      7.14724        -0.062555     -0.047327     -0.009603
      3.56173      1.65861      7.14724        -0.062555      0.047327     -0.009603
      6.52860      0.00000      4.79137        -0.072586      0.000000      0.012530
     -0.23296      0.00000      1.95148         0.078350      0.000000     -0.040801
      5.62202      6.16301      3.50372         0.050570     -0.044360      0.009430
      5.62202      9.89259      3.50372         0.050570      0.044360      0.009430
      3.39388     11.57284      8.90972         0.030390     -0.005124     -0.033650
      3.39388      4.48276      8.90972         0.030390      0.005124     -0.033650
      8.83084     12.22904      7.78932        -0.030365      0.004978     -0.089469
      8.83084      3.82656      7.78932        -0.030365     -0.004978     -0.089469
      6.90653     13.50502      7.02101         0.036077     -0.073160     -0.022822
      6.90653      2.55058      7.02101         0.036077      0.073160     -0.022822
      8.55162     14.50154      8.51989        -0.083530      0.029298     -0.043926
      8.55162      1.55406      8.51989        -0.083530     -0.029298     -0.043926
      3.95802      9.46853      7.79463        -0.010439      0.017546     -0.111476
      3.95802      6.58707      7.79463        -0.010439     -0.017546     -0.111476
      2.11848     10.90643      6.99556         0.057573     -0.055162     -0.036072
      2.11848      5.14917      6.99556         0.057573      0.055162     -0.036072
      9.13777     14.08688      6.19163        -0.022226     -0.006068      0.014830
      9.13777      1.96872      6.19163        -0.022226      0.006068      0.014830
      4.50547     11.53023      6.73408         0.047299      0.064085      0.082292
      4.50547      4.52537      6.73408         0.047299     -0.064085      0.082292
      1.33476      8.02780      8.27592        -0.030676      0.000000      0.044577
      8.38939     10.88326      4.39185        -0.041686      0.009281     -0.007976
      8.38939      5.17234      4.39185        -0.041686     -0.009281     -0.007976
      1.45240     13.68473      9.08568        -0.035451      0.022565      0.117647
      1.45240      2.37087      9.08568        -0.035451     -0.022565      0.117647
      6.47986     11.38062      8.92396         0.000646      0.038294     -0.063796
      6.47986      4.67498      8.92396         0.000646     -0.038294     -0.063796
      1.58268     10.98903      3.90888         0.025079      0.005113     -0.014183
      1.58268      5.06657      3.90888         0.025079     -0.005113     -0.014183
      2.99883      8.02780      2.25482        -0.008722      0.000000     -0.019655
      4.72843      3.77726      0.44694         0.006514      0.002815      0.014030
      4.72843     12.27834      0.44694         0.006514     -0.002815      0.014030
      0.15160      4.13357      0.70975         0.068978     -0.242912      0.032912
      0.15160     11.92203      0.70975         0.068978      0.242912      0.032912
      0.91583      6.23007     -0.29756         0.124620      0.055355     -0.085344
      0.91583      9.82553     -0.29756         0.124620     -0.055355     -0.085344
      8.11989      5.82280     -0.09127        -0.135755     -0.024825     -0.077979
      8.11989     10.23280     -0.09127        -0.135755      0.024825     -0.077979
      3.57876      1.63860      0.67281        -0.056403     -0.069883      0.060472
      3.57876     14.41700      0.67281        -0.056403      0.069883      0.060472
      5.63648      2.07055      1.93333         0.174035     -0.080193      0.129901
      5.63648     13.98505      1.93333         0.174035      0.080193      0.129901
      9.45654      6.13262      1.93831         0.001765      0.006077      0.079637
      9.45654      9.92298      1.93831         0.001765     -0.006077      0.079637
      3.58229      3.20155      2.53810        -0.078551      0.056236      0.167061
      3.58229     12.85405      2.53810        -0.078551     -0.056236      0.167061
      4.61506      8.02780     10.29664        -0.084569      0.000000      0.001051
      6.36238      0.00000     10.75347        -0.090399      0.000000      0.170852
     -0.36242      0.00000     10.83935         0.055920      0.000000      0.073689
      1.19491      2.53025      3.05588         0.044378      0.059114      0.044693
      1.19491     13.52535      3.05588         0.044378     -0.059114      0.044693
      5.54357     13.74106      9.93740        -0.062053     -0.086021      0.089520
      5.54357      2.31454      9.93740        -0.062053      0.086021      0.089520
      0.52957     10.60891     10.00670         0.100527      0.146076     -0.116345
      0.52957      5.44669     10.00670         0.100527     -0.146076     -0.116345
      8.01298      2.74272      2.74894        -0.083051      0.074194      0.005417
      8.01298     13.31288      2.74894        -0.083051     -0.074194      0.005417
      5.90951      0.00000      8.11427         0.323058      0.000000      0.032862
      1.18757      8.02780      7.25295         0.008981      0.000000     -0.034037
      0.45176      8.02780      8.73227        -0.002417      0.000000     -0.036442
      7.51838     10.53116      4.03895        -0.026659      0.041227     -0.004847
      7.51838      5.52444      4.03895        -0.026659     -0.041227     -0.004847
      8.90630     10.06576      4.53488        -0.010439      0.057563     -0.009258
      8.90630      5.98984      4.53488        -0.010439     -0.057563     -0.009258
      2.17703     14.06746      8.49170        -0.028546     -0.030076      0.071930
      2.17703      1.98814      8.49170        -0.028546      0.030076      0.071930
      0.62039     14.20757      8.94385        -0.025262      0.056661     -0.032105
      0.62039      1.84803      8.94385        -0.025262     -0.056661     -0.032105
      7.38566     11.53982      8.54030         0.035800     -0.051430      0.001514
      7.38566      4.51578      8.54030         0.035800      0.051430      0.001514
      6.21682     10.49732      8.61251        -0.045779     -0.064581     -0.009761
      6.21682      5.55828      8.61251        -0.045779      0.064581     -0.009761
      1.48164     10.10126      4.31464        -0.006055     -0.030749      0.020920
      1.48164      5.95434      4.31464        -0.006055      0.030749      0.020920
      2.05508     11.54036      4.55665        -0.012124     -0.042683     -0.086176
      2.05508      4.51524      4.55665        -0.012124      0.042683     -0.086176
      2.20015      8.02780      2.81437         0.010683      0.000000      0.030634
      3.79724      8.02780      2.81573        -0.014566      0.000000     -0.057215
      4.51717      8.02780     11.26474         0.022462      0.000000      0.103511
      5.58226      8.02780     10.10512         0.043755      0.000000      0.007551
      4.95709      0.00000      8.35053         0.059418      0.000000     -0.114824
     -0.53891      0.00000     11.79586        -0.015069      0.000000     -0.113307
      6.56935      0.00000     11.70173        -0.109523      0.000000     -0.163614
      0.60852      0.00000     10.75219        -0.067957      0.000000     -0.103062
      2.16668      2.77509      2.75611         0.115737     -0.040340      0.053545
      2.16668     13.28051      2.75611         0.115737      0.040340      0.053545
      0.90907      1.81846      2.43683        -0.020346     -0.026455      0.002502
      0.90907     14.23714      2.43683        -0.020346      0.026455      0.002502
      5.94757     13.07172     10.51595        -0.040463      0.036047     -0.008167
      5.94757      2.98388     10.51595        -0.040463     -0.036047     -0.008167
      5.77002     14.66502     10.31214         0.014414      0.030559      0.114638
      5.77002      1.39058     10.31214         0.014414     -0.030559      0.114638
     -0.08969      9.82488      9.99835        -0.136464     -0.127350     -0.021255
     -0.08969      6.23072      9.99835        -0.136464      0.127350     -0.021255
      1.12789     10.48457     10.76178         0.018604      0.022241      0.073334
      1.12789      5.57103     10.76178         0.018604     -0.022241      0.073334
      8.41060      1.86157      2.54190        -0.032217     -0.031643      0.019058
      8.41060     14.19403      2.54190        -0.032217      0.031643      0.019058
      7.15924      2.69891      2.20978        -0.071442     -0.021191     -0.030490
      7.15924     13.35669      2.20978        -0.071442      0.021191     -0.030490
      7.57196      0.00000      5.54690         0.101600      0.000000     -0.117765
      5.89179      0.00000      7.13252         0.028588      0.000000     -0.075155
 -----------------------------------------------------------------------------------
    total drift:                               -0.014937      0.000000      0.004961


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.3724229679 eV

  energy  without entropy=     -671.3436103155  energy(sigma->0) =     -671.35801664
 
 d Force = 0.3193185E-01[ 0.220E-01, 0.418E-01]  d Energy = 0.3182336E-01 0.108E-03
 d Force =-0.9605868E+01[-0.948E+01,-0.973E+01]  d Ewald  =-0.9605909E+01 0.409E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.031823  1 .order   -0.031932   -0.041829   -0.022034
  (g-gl).g = 0.174E+00      g.g   = 0.166E+00  gl.gl    = 0.171E+00
 g(Force)  = 0.166E+00   g(Stress)= 0.000E+00 ortho     =-0.260E-03
 gamma     =   1.01434
 trial     =   0.25235
 opt step  =   0.53326  (harmonic =   0.53326) maximal distance =0.03193590
 next E    =  -671.384795   (d E  =  -0.04420)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1236296E-01  (-0.1190467E+01)
 number of electron     559.9999722 magnetization 
 augmentation part       34.6916548 magnetization 

  free energy =  -0.663164706967E+03  energy without entropy=  -0.663137973154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3473852E-01  (-0.3107802E-01)
 number of electron     559.9999723 magnetization 
 augmentation part       34.5992778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5760
  0.5760

  free energy =  -0.663199445487E+03  energy without entropy=  -0.663153226638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1550798E-01  (-0.1036848E-01)
 number of electron     559.9999722 magnetization 
 augmentation part       34.7539531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6166
  0.9964  0.2367

  free energy =  -0.663214953463E+03  energy without entropy=  -0.663212163064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.2199286E-01  (-0.1122465E-02)
 number of electron     559.9999722 magnetization 
 augmentation part       34.7182273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9322
  0.2781  0.9935  1.5249

  free energy =  -0.663192960607E+03  energy without entropy=  -0.663176895896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.9225073E-02  (-0.4463227E-02)
 number of electron     559.9999722 magnetization 
 augmentation part       34.5946725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  1.7620  0.9899  0.2488  0.1678

  free energy =  -0.663202185679E+03  energy without entropy=  -0.663157947432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.8977308E-02  (-0.2358163E-02)
 number of electron     559.9999723 magnetization 
 augmentation part       34.6209506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.0336  0.9474  0.5928  0.2805  0.1907

  free energy =  -0.663193208371E+03  energy without entropy=  -0.663150149965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.4225234E-02  (-0.1073164E-02)
 number of electron     559.9999722 magnetization 
 augmentation part       34.6916693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8820
  2.2086  1.0052  1.0052  0.5965  0.2810  0.1955

  free energy =  -0.663188983137E+03  energy without entropy=  -0.663162738558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1624610E-03  (-0.2533733E-03)
 number of electron     559.9999722 magnetization 
 augmentation part       34.6916693 magnetization 

  free energy =  -0.663188820676E+03  energy without entropy=  -0.663156848654E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.0882       2 -39.0959       3 -38.2155       4 -38.2155       5 -39.2659
       6 -37.6811       7 -36.8176       8 -36.8176       9 -41.5190      10 -41.5190
      11 -44.7559      12 -44.7559      13 -44.2647      14 -45.0508      15 -44.3527
      16 -44.3527      17 -99.8299      18 -99.8299      19-100.0993      20-100.0993
      21 -95.6847      22 -95.6847      23 -95.8182      24 -95.8182      25 -97.2349
      26 -98.4551      27 -97.9227      28 -97.9227      29 -99.1385      30 -96.0043
      31 -95.8333      32 -95.8333      33 -79.5665      34 -79.5665      35 -79.6464
      36 -79.6464      37 -79.5714      38 -79.5714      39 -79.6085      40 -79.6085
      41 -80.0082      42 -80.0082      43 -79.7016      44 -79.7016      45 -78.9517
      46 -78.9517      47 -79.5486      48 -79.5486      49 -80.1120      50 -78.0196
      51 -78.0196      52 -79.9812      53 -79.9812      54 -80.2853      55 -80.2853
      56 -78.4974      57 -78.4974      58 -77.8230      59 -75.2073      60 -75.2073
      61 -75.5161      62 -75.5161      63 -75.2488      64 -75.2488      65 -75.2634
      66 -75.2634      67 -75.4119      68 -75.4119      69 -75.5749      70 -75.5749
      71 -75.5202      72 -75.5202      73 -75.7833      74 -75.7833      75 -81.7568
      76 -79.1111      77 -81.1487      78 -77.2293      79 -77.2293      80 -80.1443
      81 -80.1443      82 -81.1409      83 -81.1409      84 -77.2962      85 -77.2962
      86 -80.3015      87 -42.5384      88 -43.4678      89 -41.1068      90 -41.1068
      91 -41.9705      92 -41.9705      93 -42.9151      94 -42.9151      95 -43.4330
      96 -43.4330      97 -43.4917      98 -43.4917      99 -44.2100     100 -44.2100
     101 -42.1080     102 -42.1080     103 -42.4394     104 -42.4394     105 -41.7624
     106 -41.8218     107 -45.4538     108 -45.0404     109 -43.8180     110 -45.0996
     111 -43.8018     112 -44.9386     113 -39.5576     114 -39.5576     115 -41.0271
     116 -41.0271     117 -44.2190     118 -44.2190     119 -42.8369     120 -42.8369
     121 -44.0392     122 -44.0392     123 -45.0803     124 -45.0803     125 -40.8985
     126 -40.8985     127 -40.1589     128 -40.1589     129 -42.7150     130 -43.7575
 
 
 
 E-fermi :  -1.5896     XC(G=0):  -4.1974     alpha+bet : -3.1975

 Fermi energy:        -1.5896044153

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9618      2.00000
      2     -31.8372      2.00000
      3     -30.9488      2.00000
      4     -30.9488      2.00000
      5     -30.4015      2.00000
      6     -29.8045      2.00000
      7     -29.5652      2.00000
      8     -29.5635      2.00000
      9     -28.5866      2.00000
     10     -28.5797      2.00000
     11     -28.1653      2.00000
     12     -28.1573      2.00000
     13     -26.2951      2.00000
     14     -25.8040      2.00000
     15     -25.7110      2.00000
     16     -25.7046      2.00000
     17     -25.0561      2.00000
     18     -24.9994      2.00000
     19     -24.9814      2.00000
     20     -24.7467      2.00000
     21     -24.7002      2.00000
     22     -24.6435      2.00000
     23     -24.6338      2.00000
     24     -24.5791      2.00000
     25     -24.5384      2.00000
     26     -24.5334      2.00000
     27     -24.4053      2.00000
     28     -24.4000      2.00000
     29     -24.2249      2.00000
     30     -24.2227      2.00000
     31     -24.1534      2.00000
     32     -24.1525      2.00000
     33     -24.1308      2.00000
     34     -24.1306      2.00000
     35     -24.0613      2.00000
     36     -24.0607      2.00000
     37     -23.9498      2.00000
     38     -23.9420      2.00000
     39     -23.8614      2.00000
     40     -23.8250      2.00000
     41     -23.2020      2.00000
     42     -23.2002      2.00000
     43     -23.1082      2.00000
     44     -22.6433      2.00000
     45     -22.6429      2.00000
     46     -22.5425      2.00000
     47     -21.9618      2.00000
     48     -21.9560      2.00000
     49     -21.7347      2.00000
     50     -21.7338      2.00000
     51     -20.1467      2.00000
     52     -20.1429      2.00000
     53     -20.1384      2.00000
     54     -20.1284      2.00000
     55     -20.0474      2.00000
     56     -20.0453      2.00000
     57     -19.9945      2.00000
     58     -19.9909      2.00000
     59     -19.9330      2.00000
     60     -19.9307      2.00000
     61     -19.6080      2.00000
     62     -19.6010      2.00000
     63     -19.2665      2.00000
     64     -17.9733      2.00000
     65     -17.6928      2.00000
     66     -17.5168      2.00000
     67     -16.7939      2.00000
     68     -15.7709      2.00000
     69     -15.7687      2.00000
     70     -15.6590      2.00000
     71     -15.5031      2.00000
     72     -15.4161      2.00000
     73     -15.4033      2.00000
     74     -15.2619      2.00000
     75     -15.0798      2.00000
     76     -15.0703      2.00000
     77     -14.5748      2.00000
     78     -14.5461      2.00000
     79     -14.4543      2.00000
     80     -14.4484      2.00000
     81     -14.4188      2.00000
     82     -14.4118      2.00000
     83     -14.2858      2.00000
     84     -14.1987      2.00000
     85     -14.1081      2.00000
     86     -14.0781      2.00000
     87     -13.9858      2.00000
     88     -13.9632      2.00000
     89     -13.9110      2.00000
     90     -13.8944      2.00000
     91     -13.6427      2.00000
     92     -13.5845      2.00000
     93     -13.4928      2.00000
     94     -13.3503      2.00000
     95     -13.3032      2.00000
     96     -13.2482      2.00000
     97     -13.1703      2.00000
     98     -13.1653      2.00000
     99     -13.1153      2.00000
    100     -13.1038      2.00000
    101     -13.0809      2.00000
    102     -13.0213      2.00000
    103     -13.0203      2.00000
    104     -12.9801      2.00000
    105     -12.8798      2.00000
    106     -12.8291      2.00000
    107     -12.6174      2.00000
    108     -12.5455      2.00000
    109     -12.5386      2.00000
    110     -12.3995      2.00000
    111     -12.0511      2.00000
    112     -11.9592      2.00000
    113     -11.7663      2.00000
    114     -11.7012      2.00000
    115     -11.6949      2.00000
    116     -11.6094      2.00000
    117     -11.5243      2.00000
    118     -11.4793      2.00000
    119     -11.3455      2.00000
    120     -11.3183      2.00000
    121     -11.3047      2.00000
    122     -11.1975      2.00000
    123     -11.1427      2.00000
    124     -10.8506      2.00000
    125     -10.8185      2.00000
    126     -10.7987      2.00000
    127     -10.7025      2.00000
    128     -10.6447      2.00000
    129     -10.5788      2.00000
    130     -10.5414      2.00000
    131     -10.4746      2.00000
    132     -10.3742      2.00000
    133     -10.2797      2.00000
    134     -10.2740      2.00000
    135     -10.2004      2.00000
    136     -10.1813      2.00000
    137     -10.1502      2.00000
    138      -9.8229      2.00000
    139      -9.7623      2.00000
    140      -9.5976      2.00000
    141      -9.5917      2.00000
    142      -9.5745      2.00000
    143      -9.5685      2.00000
    144      -9.5260      2.00000
    145      -9.4372      2.00000
    146      -9.4141      2.00000
    147      -9.3143      2.00000
    148      -9.2703      2.00000
    149      -9.1496      2.00000
    150      -9.0775      2.00000
    151      -9.0739      2.00000
    152      -8.8113      2.00000
    153      -8.6989      2.00000
    154      -8.6526      2.00000
    155      -8.6391      2.00000
    156      -8.5532      2.00000
    157      -8.4173      2.00000
    158      -8.4031      2.00000
    159      -8.2940      2.00000
    160      -8.2453      2.00000
    161      -8.2281      2.00000
    162      -8.1075      2.00000
    163      -8.0877      2.00000
    164      -8.0432      2.00000
    165      -7.9969      2.00000
    166      -7.9772      2.00000
    167      -7.9366      2.00000
    168      -7.9215      2.00000
    169      -7.9123      2.00000
    170      -7.8790      2.00000
    171      -7.8249      2.00000
    172      -7.8004      2.00000
    173      -7.7330      2.00000
    174      -7.7115      2.00000
    175      -7.6864      2.00000
    176      -7.6223      2.00000
    177      -7.5097      2.00000
    178      -7.4987      2.00000
    179      -7.4745      2.00000
    180      -7.3719      2.00000
    181      -7.3418      2.00000
    182      -7.2905      2.00000
    183      -7.2430      2.00000
    184      -7.2019      2.00000
    185      -7.2004      2.00000
    186      -7.1800      2.00000
    187      -7.1465      2.00000
    188      -7.0888      2.00000
    189      -7.0548      2.00000
    190      -6.9840      2.00000
    191      -6.9810      2.00000
    192      -6.9620      2.00000
    193      -6.9552      2.00000
    194      -6.9517      2.00000
    195      -6.9306      2.00000
    196      -6.7805      2.00000
    197      -6.7598      2.00000
    198      -6.7118      2.00000
    199      -6.6633      2.00000
    200      -6.6562      2.00000
    201      -6.5766      2.00000
    202      -6.5382      2.00000
    203      -6.5272      2.00000
    204      -6.4440      2.00000
    205      -6.4146      2.00000
    206      -6.3279      2.00000
    207      -6.3270      2.00000
    208      -6.3120      2.00000
    209      -6.2834      2.00000
    210      -6.2717      2.00000
    211      -6.2396      2.00000
    212      -6.1959      2.00000
    213      -6.1865      2.00000
    214      -6.1348      2.00000
    215      -6.1215      2.00000
    216      -6.0863      2.00000
    217      -6.0208      2.00000
    218      -5.9345      2.00000
    219      -5.9032      2.00000
    220      -5.8524      2.00000
    221      -5.7630      2.00000
    222      -5.7541      2.00000
    223      -5.7125      2.00000
    224      -5.6752      2.00000
    225      -5.5735      2.00000
    226      -5.5558      2.00000
    227      -5.5243      2.00000
    228      -5.5004      2.00000
    229      -5.2067      2.00000
    230      -5.1685      2.00000
    231      -5.1028      2.00000
    232      -4.9628      2.00000
    233      -4.9464      2.00000
    234      -4.8818      2.00000
    235      -4.8643      2.00000
    236      -4.8484      2.00000
    237      -4.6943      2.00000
    238      -4.5655      2.00000
    239      -4.5049      2.00000
    240      -4.4372      2.00000
    241      -4.4330      2.00000
    242      -4.2208      2.00000
    243      -4.1758      2.00000
    244      -4.1613      2.00000
    245      -4.1124      2.00000
    246      -4.0745      2.00000
    247      -3.9847      2.00000
    248      -3.8912      2.00000
    249      -3.8908      2.00000
    250      -3.8476      2.00000
    251      -3.8468      2.00000
    252      -3.8451      2.00000
    253      -3.7632      2.00000
    254      -3.7421      2.00000
    255      -3.7365      2.00000
    256      -3.6822      2.00000
    257      -3.6712      2.00000
    258      -3.6699      2.00000
    259      -3.6368      2.00000
    260      -3.6127      2.00000
    261      -3.5787      2.00000
    262      -3.5629      2.00000
    263      -3.5395      2.00000
    264      -3.5347      2.00000
    265      -3.5125      2.00000
    266      -3.4498      2.00000
    267      -3.3457      2.00000
    268      -3.2495      2.00000
    269      -2.1556      2.00000
    270      -2.1288      2.00000
    271      -2.1022      2.00000
    272      -2.0551      2.00000
    273      -1.9446      2.00000
    274      -1.9252      2.00000
    275      -1.7869      2.00000
    276      -1.7638      2.00000
    277      -1.7523      2.00000
    278      -1.6730      1.98168
    279      -1.6658      1.96881
    280      -1.6281      1.72331
    281      -1.5723      0.62365
    282      -0.8481      0.00000
    283      -0.2034      0.00000
    284       0.1802      0.00000
    285       0.2287      0.00000
    286       0.5653      0.00000
    287       0.6845      0.00000
    288       0.7163      0.00000
    289       0.8646      0.00000
    290       1.1315      0.00000
    291       1.1886      0.00000
    292       1.4536      0.00000
    293       1.6214      0.00000
    294       1.6300      0.00000
    295       1.7381      0.00000
    296       1.8323      0.00000
    297       1.9519      0.00000
    298       2.0040      0.00000
    299       2.0714      0.00000
    300       2.2203      0.00000
    301       2.2901      0.00000
    302       2.3511      0.00000
    303       2.3632      0.00000
    304       2.3990      0.00000
    305       2.4740      0.00000
    306       2.5328      0.00000
    307       2.5431      0.00000
    308       2.5988      0.00000
    309       2.6861      0.00000
    310       2.7486      0.00000
    311       2.7673      0.00000
    312       2.8266      0.00000
    313       2.9237      0.00000
    314       2.9401      0.00000
    315       2.9787      0.00000
    316       3.0203      0.00000
    317       3.0301      0.00000
    318       3.0685      0.00000
    319       3.0879      0.00000
    320       3.0925      0.00000
    321       3.1832      0.00000
    322       3.2169      0.00000
    323       3.2415      0.00000
    324       3.2805      0.00000
    325       3.3083      0.00000
    326       3.3378      0.00000
    327       3.3915      0.00000
    328       3.4361      0.00000
    329       3.4732      0.00000
    330       3.5177      0.00000
    331       3.5410      0.00000
    332       3.5886      0.00000
    333       3.6181      0.00000
    334       3.6488      0.00000
    335       3.6495      0.00000
    336       3.7488      0.00000
    337       3.7531      0.00000
    338       3.8209      0.00000
    339       3.8346      0.00000
    340       3.8684      0.00000
    341       3.8927      0.00000
    342       3.9142      0.00000
    343       3.9348      0.00000
    344       3.9749      0.00000
    345       4.0208      0.00000
    346       4.0341      0.00000
    347       4.0831      0.00000
    348       4.1169      0.00000
    349       4.1624      0.00000
    350       4.1957      0.00000
    351       4.2220      0.00000
    352       4.2470      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9618      2.00000
      2     -31.8372      2.00000
      3     -30.9488      2.00000
      4     -30.9488      2.00000
      5     -30.4015      2.00000
      6     -29.8045      2.00000
      7     -29.5652      2.00000
      8     -29.5635      2.00000
      9     -28.5865      2.00000
     10     -28.5796      2.00000
     11     -28.1654      2.00000
     12     -28.1574      2.00000
     13     -26.2951      2.00000
     14     -25.8040      2.00000
     15     -25.7110      2.00000
     16     -25.7046      2.00000
     17     -25.0563      2.00000
     18     -24.9997      2.00000
     19     -24.9817      2.00000
     20     -24.7461      2.00000
     21     -24.6999      2.00000
     22     -24.6454      2.00000
     23     -24.6343      2.00000
     24     -24.5770      2.00000
     25     -24.5378      2.00000
     26     -24.5333      2.00000
     27     -24.4045      2.00000
     28     -24.3987      2.00000
     29     -24.2246      2.00000
     30     -24.2224      2.00000
     31     -24.1533      2.00000
     32     -24.1525      2.00000
     33     -24.1334      2.00000
     34     -24.1332      2.00000
     35     -24.0588      2.00000
     36     -24.0583      2.00000
     37     -23.9509      2.00000
     38     -23.9431      2.00000
     39     -23.8612      2.00000
     40     -23.8249      2.00000
     41     -23.2020      2.00000
     42     -23.2002      2.00000
     43     -23.1083      2.00000
     44     -22.6434      2.00000
     45     -22.6429      2.00000
     46     -22.5425      2.00000
     47     -21.9812      2.00000
     48     -21.9754      2.00000
     49     -21.7116      2.00000
     50     -21.7108      2.00000
     51     -20.1457      2.00000
     52     -20.1423      2.00000
     53     -20.1389      2.00000
     54     -20.1286      2.00000
     55     -20.0470      2.00000
     56     -20.0448      2.00000
     57     -19.9938      2.00000
     58     -19.9901      2.00000
     59     -19.9397      2.00000
     60     -19.9373      2.00000
     61     -19.6080      2.00000
     62     -19.6010      2.00000
     63     -19.2666      2.00000
     64     -17.9732      2.00000
     65     -17.6938      2.00000
     66     -17.5177      2.00000
     67     -16.7936      2.00000
     68     -15.7716      2.00000
     69     -15.7683      2.00000
     70     -15.6589      2.00000
     71     -15.5029      2.00000
     72     -15.4166      2.00000
     73     -15.4035      2.00000
     74     -15.2620      2.00000
     75     -15.0797      2.00000
     76     -15.0690      2.00000
     77     -14.5673      2.00000
     78     -14.5421      2.00000
     79     -14.4524      2.00000
     80     -14.4467      2.00000
     81     -14.4196      2.00000
     82     -14.4132      2.00000
     83     -14.2873      2.00000
     84     -14.1948      2.00000
     85     -14.0904      2.00000
     86     -14.0865      2.00000
     87     -14.0031      2.00000
     88     -13.9629      2.00000
     89     -13.9109      2.00000
     90     -13.8947      2.00000
     91     -13.6435      2.00000
     92     -13.5863      2.00000
     93     -13.4932      2.00000
     94     -13.3508      2.00000
     95     -13.3036      2.00000
     96     -13.2475      2.00000
     97     -13.1698      2.00000
     98     -13.1653      2.00000
     99     -13.1159      2.00000
    100     -13.1036      2.00000
    101     -13.0807      2.00000
    102     -13.0212      2.00000
    103     -13.0206      2.00000
    104     -12.9754      2.00000
    105     -12.8628      2.00000
    106     -12.8118      2.00000
    107     -12.5986      2.00000
    108     -12.5724      2.00000
    109     -12.5401      2.00000
    110     -12.4247      2.00000
    111     -12.0372      2.00000
    112     -11.9903      2.00000
    113     -11.7700      2.00000
    114     -11.7266      2.00000
    115     -11.7261      2.00000
    116     -11.6059      2.00000
    117     -11.5052      2.00000
    118     -11.4681      2.00000
    119     -11.3445      2.00000
    120     -11.3060      2.00000
    121     -11.3000      2.00000
    122     -11.1890      2.00000
    123     -11.1392      2.00000
    124     -10.8608      2.00000
    125     -10.8318      2.00000
    126     -10.8119      2.00000
    127     -10.6954      2.00000
    128     -10.6372      2.00000
    129     -10.5678      2.00000
    130     -10.3739      2.00000
    131     -10.3533      2.00000
    132     -10.3422      2.00000
    133     -10.2465      2.00000
    134     -10.2439      2.00000
    135     -10.2001      2.00000
    136     -10.1979      2.00000
    137     -10.1454      2.00000
    138     -10.0088      2.00000
    139      -9.8744      2.00000
    140      -9.8237      2.00000
    141      -9.7545      2.00000
    142      -9.6455      2.00000
    143      -9.5896      2.00000
    144      -9.5603      2.00000
    145      -9.5584      2.00000
    146      -9.4469      2.00000
    147      -9.2970      2.00000
    148      -8.9979      2.00000
    149      -8.9863      2.00000
    150      -8.9021      2.00000
    151      -8.8673      2.00000
    152      -8.8460      2.00000
    153      -8.7910      2.00000
    154      -8.6272      2.00000
    155      -8.5577      2.00000
    156      -8.5179      2.00000
    157      -8.4183      2.00000
    158      -8.3948      2.00000
    159      -8.3467      2.00000
    160      -8.2548      2.00000
    161      -8.2043      2.00000
    162      -8.1729      2.00000
    163      -8.1392      2.00000
    164      -8.0986      2.00000
    165      -8.0608      2.00000
    166      -8.0311      2.00000
    167      -7.9507      2.00000
    168      -7.9339      2.00000
    169      -7.8735      2.00000
    170      -7.8637      2.00000
    171      -7.8535      2.00000
    172      -7.7645      2.00000
    173      -7.7318      2.00000
    174      -7.6615      2.00000
    175      -7.6532      2.00000
    176      -7.6303      2.00000
    177      -7.5362      2.00000
    178      -7.4429      2.00000
    179      -7.4374      2.00000
    180      -7.3967      2.00000
    181      -7.3722      2.00000
    182      -7.2833      2.00000
    183      -7.2315      2.00000
    184      -7.2029      2.00000
    185      -7.1896      2.00000
    186      -7.1606      2.00000
    187      -7.1538      2.00000
    188      -7.1319      2.00000
    189      -7.0714      2.00000
    190      -6.9943      2.00000
    191      -6.9881      2.00000
    192      -6.9777      2.00000
    193      -6.9725      2.00000
    194      -6.9548      2.00000
    195      -6.9525      2.00000
    196      -6.7763      2.00000
    197      -6.7645      2.00000
    198      -6.7109      2.00000
    199      -6.6865      2.00000
    200      -6.6862      2.00000
    201      -6.5653      2.00000
    202      -6.5400      2.00000
    203      -6.5273      2.00000
    204      -6.3853      2.00000
    205      -6.3565      2.00000
    206      -6.3439      2.00000
    207      -6.3375      2.00000
    208      -6.3210      2.00000
    209      -6.2822      2.00000
    210      -6.2599      2.00000
    211      -6.2438      2.00000
    212      -6.1958      2.00000
    213      -6.1505      2.00000
    214      -6.1347      2.00000
    215      -6.1054      2.00000
    216      -6.0974      2.00000
    217      -6.0194      2.00000
    218      -5.9325      2.00000
    219      -5.8484      2.00000
    220      -5.8423      2.00000
    221      -5.8137      2.00000
    222      -5.7638      2.00000
    223      -5.7065      2.00000
    224      -5.6907      2.00000
    225      -5.5690      2.00000
    226      -5.5663      2.00000
    227      -5.4965      2.00000
    228      -5.4794      2.00000
    229      -5.2133      2.00000
    230      -5.1680      2.00000
    231      -5.1011      2.00000
    232      -4.9665      2.00000
    233      -4.9434      2.00000
    234      -4.8808      2.00000
    235      -4.8605      2.00000
    236      -4.8445      2.00000
    237      -4.7087      2.00000
    238      -4.5918      2.00000
    239      -4.5587      2.00000
    240      -4.4705      2.00000
    241      -4.4235      2.00000
    242      -4.2182      2.00000
    243      -4.2058      2.00000
    244      -4.1194      2.00000
    245      -4.0626      2.00000
    246      -4.0567      2.00000
    247      -3.9852      2.00000
    248      -3.9292      2.00000
    249      -3.9236      2.00000
    250      -3.8575      2.00000
    251      -3.8340      2.00000
    252      -3.8026      2.00000
    253      -3.7951      2.00000
    254      -3.7466      2.00000
    255      -3.7332      2.00000
    256      -3.7317      2.00000
    257      -3.6756      2.00000
    258      -3.6476      2.00000
    259      -3.6372      2.00000
    260      -3.6061      2.00000
    261      -3.5961      2.00000
    262      -3.5864      2.00000
    263      -3.5465      2.00000
    264      -3.5238      2.00000
    265      -3.5145      2.00000
    266      -3.4486      2.00000
    267      -3.3496      2.00000
    268      -3.2506      2.00000
    269      -2.1379      2.00000
    270      -2.1340      2.00000
    271      -2.0930      2.00000
    272      -2.0580      2.00000
    273      -1.9332      2.00000
    274      -1.9120      2.00000
    275      -1.7864      2.00000
    276      -1.7748      2.00000
    277      -1.7529      2.00000
    278      -1.6722      1.98057
    279      -1.6688      1.97493
    280      -1.6300      1.74707
    281      -1.3309      0.00000
    282      -0.7590      0.00000
    283      -0.3738      0.00000
    284      -0.0417      0.00000
    285       0.0607      0.00000
    286       0.4141      0.00000
    287       0.6665      0.00000
    288       0.8881      0.00000
    289       1.0212      0.00000
    290       1.2867      0.00000
    291       1.3238      0.00000
    292       1.4171      0.00000
    293       1.5922      0.00000
    294       1.6317      0.00000
    295       1.7657      0.00000
    296       1.7780      0.00000
    297       1.9486      0.00000
    298       2.0069      0.00000
    299       2.1697      0.00000
    300       2.2344      0.00000
    301       2.2685      0.00000
    302       2.3914      0.00000
    303       2.4130      0.00000
    304       2.4753      0.00000
    305       2.4784      0.00000
    306       2.5932      0.00000
    307       2.6685      0.00000
    308       2.7005      0.00000
    309       2.7087      0.00000
    310       2.7471      0.00000
    311       2.7860      0.00000
    312       2.7928      0.00000
    313       2.8938      0.00000
    314       2.9160      0.00000
    315       2.9912      0.00000
    316       3.0040      0.00000
    317       3.0498      0.00000
    318       3.0805      0.00000
    319       3.1145      0.00000
    320       3.1300      0.00000
    321       3.1736      0.00000
    322       3.2106      0.00000
    323       3.2111      0.00000
    324       3.2625      0.00000
    325       3.3091      0.00000
    326       3.3804      0.00000
    327       3.3841      0.00000
    328       3.3866      0.00000
    329       3.4270      0.00000
    330       3.4827      0.00000
    331       3.5648      0.00000
    332       3.5791      0.00000
    333       3.5994      0.00000
    334       3.6092      0.00000
    335       3.6364      0.00000
    336       3.6591      0.00000
    337       3.6957      0.00000
    338       3.7251      0.00000
    339       3.7781      0.00000
    340       3.8580      0.00000
    341       3.8685      0.00000
    342       3.8780      0.00000
    343       3.8924      0.00000
    344       3.9509      0.00000
    345       3.9709      0.00000
    346       3.9928      0.00000
    347       4.0433      0.00000
    348       4.0739      0.00000
    349       4.1033      0.00000
    350       4.1275      0.00000
    351       4.1468      0.00000
    352       4.2871      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.657  -0.240  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.240  -1.901  -0.000  -0.002   0.006  -0.000  -0.002   0.006
 -0.000  -0.000 -17.197   0.000  -0.000 -16.935   0.000  -0.000
 -0.002  -0.002   0.000 -17.210  -0.004   0.000 -16.948  -0.003
  0.004   0.006  -0.000  -0.004 -17.212  -0.000  -0.003 -16.950
 -0.000  -0.000 -16.935   0.000  -0.000 -16.670   0.000  -0.000
 -0.002  -0.002   0.000 -16.948  -0.003   0.000 -16.682  -0.003
  0.004   0.006  -0.000  -0.003 -16.950  -0.000  -0.003 -16.684
 -0.000  -0.000   0.005   0.000  -0.000   0.005   0.000  -0.000
  0.000   0.000  -0.002  -0.000   0.000  -0.002  -0.000   0.000
 -0.003  -0.001   0.000  -0.003  -0.003   0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.005  -0.001   0.000   0.005  -0.001
 -0.006  -0.001   0.000   0.000   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.000  -0.035   0.088   0.000   0.036  -0.089   0.000   0.000   0.002   0.002   0.004
 -0.006   0.206   0.000   0.055  -0.242   0.000  -0.036   0.188   0.000   0.000  -0.009  -0.010  -0.012
  0.000   0.000   3.830   0.000   0.000  -1.733   0.000   0.000  -0.080   0.052   0.000   0.000   0.000
 -0.035   0.055   0.000   2.824  -0.346   0.000  -0.879   0.301   0.000   0.000   0.009  -0.025  -0.040
  0.088  -0.242   0.000  -0.346   2.787   0.000   0.301  -0.859   0.000   0.000   0.037  -0.024  -0.009
  0.000   0.000  -1.733   0.000   0.000   1.650   0.000   0.000   0.064  -0.042   0.000   0.000   0.000
  0.036  -0.036   0.000  -0.879   0.301   0.000   0.943  -0.258   0.000   0.000  -0.003   0.015   0.035
 -0.089   0.188   0.000   0.301  -0.859   0.000  -0.258   0.940   0.000   0.000  -0.028   0.023  -0.001
  0.000   0.000  -0.080   0.000   0.000   0.064   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.052   0.000   0.000  -0.042   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.009   0.037   0.000  -0.003  -0.028   0.000   0.000   0.002  -0.001   0.000
  0.002  -0.010   0.000  -0.025  -0.024   0.000   0.015   0.023   0.000   0.000  -0.001   0.004   0.002
  0.004  -0.012   0.000  -0.040  -0.009   0.000   0.035  -0.001   0.000   0.000   0.000   0.002   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196618
  Edisp (eV):   -8.19575

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88991.54426 88375.37851-99699.88399     0.00000    -0.00000   433.41231
  Hartree 98191.73277 98153.92734-86283.18710    -0.00000    -0.00000   266.73862
  E(xc)   -2502.22012 -2505.88070 -2507.68628     0.00000    -0.00000     0.86167
  Local  ************************178250.02061    -0.00000     0.00000  -647.92515
  n-local  -661.86967  -679.39907  -683.73135    -0.00000    -0.00000    -2.53313
  augment   151.76717   159.96961   160.84250    -0.00000     0.00000    -2.41638
  Kinetic 10099.25833 10296.12177 10296.77270     0.00000     0.00000   -49.30847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.27196    -8.02280    -6.64597     0.00000    -0.00000     0.16644
  -------------------------------------------------------------------------------------
  Total      -6.83182     8.67636    -4.85095     0.00000     0.00000    -1.00410
  in kB      -2.97076     3.77285    -2.10940     0.00000     0.00000    -0.43662
  external pressure =       -0.44 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.216E+03 0.354E-11 0.808E+03   -.214E+03 -.251E-14 -.809E+03   -.226E+01 0.000E+00 0.826E+00   0.923E-01 0.129E-11 -.179E+00
   -.136E+03 -.433E-11 -.391E+02   0.137E+03 0.612E-14 0.366E+02   -.140E+01 0.000E+00 0.271E+01   0.125E-01 -.335E-12 -.190E+00
   0.409E+01 0.431E+01 0.116E+03   -.486E+01 -.475E+01 -.120E+03   0.719E+00 0.424E+00 0.405E+01   0.102E-01 -.292E-01 -.123E+00
   0.409E+01 -.431E+01 0.116E+03   -.486E+01 0.475E+01 -.120E+03   0.719E+00 -.424E+00 0.405E+01   0.102E-01 0.292E-01 -.123E+00
   -.120E+03 -.397E-12 0.916E+02   0.119E+03 -.110E-12 -.940E+02   0.117E+01 0.000E+00 0.229E+01   0.582E-02 0.265E-12 -.120E+00
   0.139E+03 -.439E-12 0.125E+04   -.136E+03 -.443E-15 -.125E+04   -.335E+01 0.000E+00 -.383E+01   -.148E-01 0.515E-12 -.167E-01
   -.143E+03 -.112E+03 0.973E+03   0.143E+03 0.111E+03 -.974E+03   0.183E+00 0.982E+00 0.678E+00   -.110E+00 0.501E-01 -.121E+00
   -.143E+03 0.112E+03 0.973E+03   0.143E+03 -.111E+03 -.974E+03   0.183E+00 -.982E+00 0.678E+00   -.110E+00 -.501E-01 -.121E+00
   0.169E+02 -.152E+02 0.953E+02   -.170E+02 0.151E+02 -.972E+02   -.183E-01 -.737E-02 0.194E+01   -.790E-03 -.182E-01 -.487E-01
   0.169E+02 0.152E+02 0.953E+02   -.170E+02 -.151E+02 -.972E+02   -.183E-01 0.737E-02 0.194E+01   -.790E-03 0.182E-01 -.487E-01
   0.126E+02 0.211E+02 -.187E+03   -.130E+02 -.201E+02 0.186E+03   0.504E+00 -.105E+01 0.205E+00   -.473E-02 0.141E-01 -.252E-01
   0.126E+02 -.211E+02 -.187E+03   -.130E+02 0.201E+02 0.186E+03   0.504E+00 0.105E+01 0.205E+00   -.473E-02 -.141E-01 -.252E-01
   -.112E+02 -.752E-13 -.229E+03   0.106E+02 -.769E-13 0.229E+03   0.794E+00 0.000E+00 0.265E+00   0.159E-02 -.101E-12 -.735E-02
   0.885E+01 0.611E-12 -.244E+03   -.836E+01 -.229E-13 0.240E+03   -.494E+00 0.000E+00 0.333E+01   0.143E-03 -.561E-13 -.404E-01
   0.200E+02 -.566E+01 -.160E+03   -.195E+02 0.603E+01 0.159E+03   -.732E+00 -.477E+00 0.190E+00   0.282E-02 0.588E-02 -.211E-01
   0.200E+02 0.566E+01 -.160E+03   -.195E+02 -.603E+01 0.159E+03   -.732E+00 0.477E+00 0.190E+00   0.282E-02 -.588E-02 -.211E-01
   -.309E+02 0.537E+02 -.293E+03   0.330E+02 -.511E+02 0.288E+03   -.161E+01 -.247E+01 0.512E+01   -.546E-02 0.283E-02 -.541E-01
   -.309E+02 -.537E+02 -.293E+03   0.330E+02 0.511E+02 0.288E+03   -.161E+01 0.247E+01 0.512E+01   -.546E-02 -.283E-02 -.541E-01
   0.199E+01 0.425E+02 -.379E+03   -.174E+01 -.394E+02 0.379E+03   -.233E+00 -.299E+01 -.727E-01   0.108E-01 0.401E-01 -.116E+00
   0.199E+01 -.425E+02 -.379E+03   -.174E+01 0.394E+02 0.379E+03   -.233E+00 0.299E+01 -.727E-01   0.108E-01 -.401E-01 -.116E+00
   0.484E+02 0.288E+02 0.735E+03   -.489E+02 -.270E+02 -.739E+03   0.576E+00 -.186E+01 0.442E+01   -.104E-01 0.652E-01 -.136E+00
   0.484E+02 -.288E+02 0.735E+03   -.489E+02 0.270E+02 -.739E+03   0.576E+00 0.186E+01 0.442E+01   -.104E-01 -.652E-01 -.136E+00
   -.517E+02 0.553E+02 0.630E+03   0.524E+02 -.550E+02 -.634E+03   -.553E+00 -.324E+00 0.453E+01   -.863E-02 0.402E-01 -.364E-01
   -.517E+02 -.553E+02 0.630E+03   0.524E+02 0.550E+02 -.634E+03   -.553E+00 0.324E+00 0.453E+01   -.863E-02 -.402E-01 -.364E-01
   0.132E+03 0.122E-11 -.517E+02   -.133E+03 0.539E-13 0.511E+02   0.437E+00 0.000E+00 0.721E+00   -.854E-02 -.123E-12 -.159E+00
   0.920E+02 0.151E-11 -.805E+03   -.929E+02 -.242E-12 0.805E+03   0.852E+00 0.000E+00 -.400E+00   -.157E-01 -.758E-13 -.559E-01
   0.682E+02 -.842E+02 -.293E+03   -.685E+02 0.851E+02 0.292E+03   0.242E+00 -.955E+00 0.133E+01   0.369E-02 0.536E-02 -.728E-01
   0.682E+02 0.842E+02 -.293E+03   -.685E+02 -.851E+02 0.292E+03   0.242E+00 0.955E+00 0.133E+01   0.369E-02 -.536E-02 -.728E-01
   0.917E+02 -.130E-11 0.188E+03   -.955E+02 -.102E-12 -.192E+03   0.357E+01 0.000E+00 0.388E+01   -.388E-02 0.431E-12 -.733E-01
   0.764E+02 -.168E-12 0.692E+03   -.771E+02 -.293E-13 -.692E+03   0.794E+00 0.000E+00 0.896E+00   0.269E-02 0.978E-12 -.668E-01
   -.396E+02 -.667E+02 0.285E+03   0.391E+02 0.667E+02 -.286E+03   0.448E+00 -.241E-01 0.790E+00   0.182E-01 0.140E-01 -.133E+00
   -.396E+02 0.667E+02 0.285E+03   0.391E+02 -.667E+02 -.286E+03   0.448E+00 0.241E-01 0.790E+00   0.182E-01 -.140E-01 -.133E+00
   0.126E+02 -.708E+02 -.891E+03   -.136E+02 0.898E+02 0.932E+03   0.944E+00 -.192E+02 -.409E+02   0.177E-01 0.739E-01 -.810E-01
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 -----------------------------------------------------------------------------------------------
   -.354E+02 0.206E-10 -.196E+03   -.234E-12 0.167E-12 -.347E-11   0.356E+02 0.000E+00 0.203E+03   -.272E+00 -.188E-11 -.706E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.37962      8.02780      1.34947         0.026350      0.000000     -0.010101
      4.36750      8.02780      5.34750        -0.007928      0.000000      0.024470
      5.58932     12.86389      4.32493         0.040961     -0.018983     -0.008088
      5.58932      3.19171      4.32493         0.040961      0.018983     -0.008088
      1.15829      0.00000      4.68278         0.086584      0.000000     -0.103608
      2.04152      0.00000     -0.37937        -0.026480      0.000000      0.078003
      3.01147      5.56521      1.17007         0.012494     -0.008008     -0.070993
      3.01147     10.49039      1.17007         0.012494      0.008008     -0.070993
      9.51364     11.86443      2.74982        -0.015857     -0.007057     -0.011127
      9.51364      4.19117      2.74982        -0.015857      0.007057     -0.011127
      1.06688     11.81844      8.46088         0.038941      0.014207     -0.028687
      1.06688      4.23716      8.46088         0.038941     -0.014207     -0.028687
      7.61541      0.00000      9.26267         0.182500      0.000000      0.079284
      3.20326      8.02780      8.80528        -0.041383      0.000000      0.093622
      5.26928     12.98005      8.08909        -0.043398     -0.004647     -0.012652
      5.26928      3.07555      8.08909        -0.043398      0.004647     -0.012652
      8.35485     13.59677      7.30450         0.399262      0.200737     -0.235748
      8.35485      2.45883      7.30450         0.399262     -0.200737     -0.235748
      3.49263     10.87920      7.58020         0.036432      0.089070     -0.037984
      3.49263      5.17640      7.58020         0.036432     -0.089070     -0.037984
      9.44867      5.60336      0.47711         0.030188      0.033731      0.189165
      9.44867     10.45224      0.47711         0.030188     -0.033731      0.189165
      4.39426      2.65696      1.34514         0.150043     -0.023306     -0.203133
      4.39426     13.39864      1.34514         0.150043      0.023306     -0.203133
      1.12874      8.02780      5.32110        -0.007148      0.000000      0.016867
      8.37984      8.02780      9.93290        -0.076166      0.000000      0.002355
      3.56076     14.39820      7.15203        -0.058202     -0.045784     -0.012088
      3.56076      1.65740      7.15203        -0.058202      0.045784     -0.012088
      6.52269      0.00000      4.79735        -0.195362      0.000000     -0.074160
     -0.23205      0.00000      1.95192         0.076616      0.000000     -0.047141
      5.62382      6.16456      3.50006         0.046913     -0.048050      0.011504
      5.62382      9.89104      3.50006         0.046913      0.048050      0.011504
      3.39616     11.57315      8.91081         0.010774     -0.050716     -0.030865
      3.39616      4.48245      8.91081         0.010774      0.050716     -0.030865
      8.83225     12.23234      7.78259        -0.075795     -0.070958     -0.089611
      8.83225      3.82326      7.78259        -0.075795      0.070958     -0.089611
      6.90086     13.50640      7.02562         0.060970     -0.077083     -0.080682
      6.90086      2.54920      7.02562         0.060970      0.077083     -0.080682
      8.55272     14.49745      8.52115        -0.158429      0.104441      0.039933
      8.55272      1.55815      8.52115        -0.158429     -0.104441      0.039933
      3.95712      9.46794      7.78851         0.009056      0.002396     -0.079969
      3.95712      6.58766      7.78851         0.009056     -0.002396     -0.079969
      2.11857     10.90658      6.99445         0.115337     -0.042227      0.007483
      2.11857      5.14902      6.99445         0.115337      0.042227      0.007483
      9.13789     14.09967      6.19065        -0.324531     -0.187474      0.306775
      9.13789      1.95593      6.19065        -0.324531      0.187474      0.306775
      4.50651     11.53468      6.73797         0.038849      0.025318      0.065919
      4.50651      4.52092      6.73797         0.038849     -0.025318      0.065919
      1.33445      8.02780      8.27203        -0.048415      0.000000      0.190971
      8.38858     10.88371      4.39293        -0.017128      0.026668      0.000929
      8.38858      5.17189      4.39293        -0.017128     -0.026668      0.000929
      1.45162     13.68231      9.08886        -0.063133      0.043173      0.105732
      1.45162      2.37329      9.08886        -0.063133     -0.043173      0.105732
      6.48183     11.38090      8.92474         0.008138      0.009824     -0.086705
      6.48183      4.67470      8.92474         0.008138     -0.009824     -0.086705
      1.58331     10.98871      3.90833        -0.022453     -0.062835     -0.070926
      1.58331      5.06689      3.90833        -0.022453      0.062835     -0.070926
      3.00131      8.02780      2.25060        -0.020521      0.000000     -0.032221
      4.72387      3.77063      0.44688         0.010369      0.005183      0.023175
      4.72387     12.28497      0.44688         0.010369     -0.005183      0.023175
      0.15498      4.13303      0.70678         0.051857     -0.193147      0.036312
      0.15498     11.92257      0.70678         0.051857      0.193147      0.036312
      0.91452      6.23173     -0.29615         0.222709      0.120312     -0.158335
      0.91452      9.82387     -0.29615         0.222709     -0.120312     -0.158335
      8.12288      5.82063     -0.09453        -0.299018      0.002886     -0.144743
      8.12288     10.23497     -0.09453        -0.299018     -0.002886     -0.144743
      3.57432      1.63565      0.68517        -0.117792     -0.158523      0.006496
      3.57432     14.41995      0.68517        -0.117792      0.158523      0.006496
      5.63598      2.06852      1.93975         0.084448     -0.031600      0.091122
      5.63598     13.98708      1.93975         0.084448      0.031600      0.091122
      9.45396      6.13159      1.93727        -0.008237      0.007224      0.083902
      9.45396      9.92401      1.93727        -0.008237     -0.007224      0.083902
      3.58258      3.20223      2.54127        -0.130098      0.102630      0.265992
      3.58258     12.85337      2.54127        -0.130098     -0.102630      0.265992
      4.61186      8.02780     10.29556        -0.035772      0.000000     -0.017556
      6.35972      0.00000     10.75590        -0.087910      0.000000      0.161668
     -0.35955      0.00000     10.83916         0.068152      0.000000      0.066076
      1.19379      2.53227      3.05444         0.108820      0.072184      0.043769
      1.19379     13.52333      3.05444         0.108820     -0.072184      0.043769
      5.54349     13.74317      9.94160        -0.069633     -0.094282      0.051684
      5.54349      2.31243      9.94160        -0.069633      0.094282      0.051684
      0.52553     10.60780     10.00621         0.093123      0.195268     -0.179174
      0.52553      5.44780     10.00621         0.093123     -0.195268     -0.179174
      8.01322      2.74186      2.74621        -0.152167      0.103916     -0.019808
      8.01322     13.31374      2.74621        -0.152167     -0.103916     -0.019808
      5.91536      0.00000      8.11111         0.249880      0.000000      0.097674
      1.18736      8.02780      7.25361        -0.016658      0.000000     -0.144968
      0.45221      8.02780      8.73230         0.034026      0.000000     -0.060818
      7.51989     10.52975      4.03776        -0.035682      0.022957     -0.009801
      7.51989      5.52585      4.03776        -0.035682     -0.022957     -0.009801
      8.90897     10.06906      4.54043        -0.025303      0.058916     -0.015842
      8.90897      5.98654      4.54043        -0.025303     -0.058916     -0.015842
      2.17507     14.06558      8.49358        -0.019273     -0.031946      0.076395
      2.17507      1.99002      8.49358        -0.019273      0.031946      0.076395
      0.61931     14.20597      8.94555        -0.005267      0.029463     -0.030841
      0.61931      1.84963      8.94555        -0.005267     -0.029463     -0.030841
      7.38776     11.54398      8.54166         0.015310     -0.071572      0.010302
      7.38776      4.51162      8.54166         0.015310      0.071572      0.010302
      6.21894     10.49911      8.60588        -0.025678     -0.026293      0.005626
      6.21894      5.55649      8.60588        -0.025678      0.026293      0.005626
      1.48321     10.09995      4.31256        -0.006713     -0.026320      0.014725
      1.48321      5.95565      4.31256        -0.006713      0.026320      0.014725
      2.05776     11.53688      4.55437         0.031490      0.016838     -0.025307
      2.05776      4.51872      4.55437         0.031490     -0.016838     -0.025307
      2.20246      8.02780      2.80959        -0.000633      0.000000      0.032860
      3.79839      8.02780      2.81259         0.007147      0.000000     -0.045879
      4.51434      8.02780     11.26380        -0.003282      0.000000      0.128454
      5.58052      8.02780     10.10515         0.020987      0.000000      0.006387
      4.95714      0.00000      8.33193         0.125589      0.000000     -0.104549
     -0.53371      0.00000     11.79621        -0.001211      0.000000     -0.118520
      6.56854      0.00000     11.70284        -0.104051      0.000000     -0.111848
      0.61159      0.00000     10.74688        -0.100983      0.000000     -0.090335
      2.16952      2.77703      2.75818         0.044041     -0.059860      0.059458
      2.16952     13.27857      2.75818         0.044041      0.059860      0.059458
      0.90892      1.81854      2.43718        -0.012997     -0.018233     -0.003787
      0.90892     14.23706      2.43718        -0.012997      0.018233     -0.003787
      5.94264     13.07272     10.52179        -0.035605      0.029757     -0.002375
      5.94264      2.98288     10.52179        -0.035605     -0.029757     -0.002375
      5.77004     14.66724     10.31756         0.004894      0.015857      0.100189
      5.77004      1.38836     10.31756         0.004894     -0.015857      0.100189
     -0.09250      9.82314      9.99474        -0.132288     -0.142620      0.000024
     -0.09250      6.23246      9.99474        -0.132288      0.142620      0.000024
      1.12229     10.48739     10.76232         0.039605     -0.002366      0.106818
      1.12229      5.56821     10.76232         0.039605      0.002366      0.106818
      8.41037      1.86146      2.53873        -0.018174     -0.055640      0.013916
      8.41037     14.19414      2.53873        -0.018174      0.055640      0.013916
      7.15551      2.69636      2.20916        -0.022916     -0.020618      0.003584
      7.15551     13.35924      2.20916        -0.022916      0.020618      0.003584
      7.57790      0.00000      5.52780         0.230418      0.000000     -0.029064
      5.90862      0.00000      7.13008         0.047133      0.000000     -0.131239
 -----------------------------------------------------------------------------------
    total drift:                               -0.010386      0.000000      0.046706


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.3845747225 eV

  energy  without entropy=     -671.3526027003  energy(sigma->0) =     -671.36858871
 
 d Force = 0.1213581E-01[-0.255E-03, 0.245E-01]  d Energy = 0.1215175E-01-0.159E-04
 d Force =-0.1039613E+02[-0.102E+02,-0.106E+02]  d Ewald  =-0.1039617E+02 0.432E-04


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.8382654E-02  (-0.1433240E+01)
 number of electron     559.9999766 magnetization 
 augmentation part       34.6475060 magnetization 

  free energy =  -0.663197365791E+03  energy without entropy=  -0.663162499953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5882568E-01  (-0.7695950E-01)
 number of electron     559.9999766 magnetization 
 augmentation part       34.7185408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5633
  0.5633

  free energy =  -0.663256191473E+03  energy without entropy=  -0.663240152971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) : 0.3097452E-01  (-0.7174790E-02)
 number of electron     559.9999766 magnetization 
 augmentation part       34.6511813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7108
  0.9519  0.4697

  free energy =  -0.663225216958E+03  energy without entropy=  -0.663190920078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.2770036E-02  (-0.1519990E-02)
 number of electron     559.9999765 magnetization 
 augmentation part       34.7084039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  1.1575  0.6504  0.3010

  free energy =  -0.663227986994E+03  energy without entropy=  -0.663212652008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.3639828E-02  (-0.4336539E-03)
 number of electron     559.9999766 magnetization 
 augmentation part       34.6462388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9107
  1.9543  0.7725  0.6750  0.2409

  free energy =  -0.663224347165E+03  energy without entropy=  -0.663189409176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.3142689E-03  (-0.2978237E-03)
 number of electron     559.9999766 magnetization 
 augmentation part       34.6462388 magnetization 

  free energy =  -0.663224032897E+03  energy without entropy=  -0.663197843187E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1047       2 -39.0982       3 -38.2111       4 -38.2111       5 -39.2606
       6 -37.6792       7 -36.8227       8 -36.8227       9 -41.5222      10 -41.5222
      11 -44.7519      12 -44.7519      13 -44.2610      14 -45.0569      15 -44.3278
      16 -44.3278      17 -99.8227      18 -99.8227      19-100.0972      20-100.0972
      21 -95.7122      22 -95.7122      23 -95.8278      24 -95.8278      25 -97.2408
      26 -98.4716      27 -97.9106      28 -97.9106      29 -99.1345      30 -96.0132
      31 -95.8380      32 -95.8380      33 -79.5683      34 -79.5683      35 -79.6305
      36 -79.6305      37 -79.5427      38 -79.5427      39 -79.5874      40 -79.5874
      41 -80.0045      42 -80.0045      43 -79.6974      44 -79.6974      45 -78.9862
      46 -78.9862      47 -79.5499      48 -79.5499      49 -80.1202      50 -78.0273
      51 -78.0273      52 -79.9693      53 -79.9693      54 -80.2758      55 -80.2758
      56 -78.4965      57 -78.4965      58 -77.8282      59 -75.2232      60 -75.2232
      61 -75.5255      62 -75.5255      63 -75.2716      64 -75.2716      65 -75.2872
      66 -75.2872      67 -75.4144      68 -75.4144      69 -75.5621      70 -75.5621
      71 -75.5651      72 -75.5651      73 -75.7757      74 -75.7757      75 -81.7591
      76 -79.1211      77 -81.1683      78 -77.2074      79 -77.2074      80 -80.1071
      81 -80.1071      82 -81.1191      83 -81.1191      84 -77.2849      85 -77.2849
      86 -80.2444      87 -42.5409      88 -43.4933      89 -41.1146      90 -41.1146
      91 -41.9828      92 -41.9828      93 -42.8999      94 -42.8999      95 -43.4180
      96 -43.4180      97 -43.4837      98 -43.4837      99 -44.1899     100 -44.1899
     101 -42.1071     102 -42.1071     103 -42.4438     104 -42.4438     105 -41.7689
     106 -41.8276     107 -45.4278     108 -45.0195     109 -43.7236     110 -45.1435
     111 -43.8672     112 -44.9694     113 -39.5209     114 -39.5209     115 -40.9926
     116 -40.9926     117 -44.2105     118 -44.2105     119 -42.7842     120 -42.7842
     121 -43.9628     122 -43.9628     123 -45.0344     124 -45.0344     125 -40.8692
     126 -40.8692     127 -40.1322     128 -40.1322     129 -42.6989     130 -43.6831
 
 
 
 E-fermi :  -1.5978     XC(G=0):  -4.1872     alpha+bet : -3.1975

 Fermi energy:        -1.5978216404

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9566      2.00000
      2     -31.8395      2.00000
      3     -30.9446      2.00000
      4     -30.9445      2.00000
      5     -30.4001      2.00000
      6     -29.8208      2.00000
      7     -29.5705      2.00000
      8     -29.5688      2.00000
      9     -28.5900      2.00000
     10     -28.5832      2.00000
     11     -28.1625      2.00000
     12     -28.1545      2.00000
     13     -26.2791      2.00000
     14     -25.8363      2.00000
     15     -25.6581      2.00000
     16     -25.6514      2.00000
     17     -25.0136      2.00000
     18     -24.9830      2.00000
     19     -24.9405      2.00000
     20     -24.7117      2.00000
     21     -24.6663      2.00000
     22     -24.6319      2.00000
     23     -24.6201      2.00000
     24     -24.5756      2.00000
     25     -24.5379      2.00000
     26     -24.5300      2.00000
     27     -24.4138      2.00000
     28     -24.4074      2.00000
     29     -24.2054      2.00000
     30     -24.2032      2.00000
     31     -24.1369      2.00000
     32     -24.1360      2.00000
     33     -24.1058      2.00000
     34     -24.1047      2.00000
     35     -24.0669      2.00000
     36     -24.0665      2.00000
     37     -23.9686      2.00000
     38     -23.9648      2.00000
     39     -23.8598      2.00000
     40     -23.8196      2.00000
     41     -23.2036      2.00000
     42     -23.2018      2.00000
     43     -23.1435      2.00000
     44     -22.6512      2.00000
     45     -22.6508      2.00000
     46     -22.5494      2.00000
     47     -21.9369      2.00000
     48     -21.9312      2.00000
     49     -21.7044      2.00000
     50     -21.7035      2.00000
     51     -20.1380      2.00000
     52     -20.1339      2.00000
     53     -20.1292      2.00000
     54     -20.1173      2.00000
     55     -20.0391      2.00000
     56     -20.0372      2.00000
     57     -20.0090      2.00000
     58     -20.0065      2.00000
     59     -19.8980      2.00000
     60     -19.8955      2.00000
     61     -19.6306      2.00000
     62     -19.6239      2.00000
     63     -19.2588      2.00000
     64     -17.9894      2.00000
     65     -17.6807      2.00000
     66     -17.5037      2.00000
     67     -16.7997      2.00000
     68     -15.7757      2.00000
     69     -15.7734      2.00000
     70     -15.6609      2.00000
     71     -15.4981      2.00000
     72     -15.4191      2.00000
     73     -15.3975      2.00000
     74     -15.2586      2.00000
     75     -15.0843      2.00000
     76     -15.0747      2.00000
     77     -14.5710      2.00000
     78     -14.5424      2.00000
     79     -14.4496      2.00000
     80     -14.4439      2.00000
     81     -14.4155      2.00000
     82     -14.4083      2.00000
     83     -14.2755      2.00000
     84     -14.1878      2.00000
     85     -14.0993      2.00000
     86     -14.0599      2.00000
     87     -13.9797      2.00000
     88     -13.9621      2.00000
     89     -13.9103      2.00000
     90     -13.8935      2.00000
     91     -13.6915      2.00000
     92     -13.5308      2.00000
     93     -13.4379      2.00000
     94     -13.3670      2.00000
     95     -13.3187      2.00000
     96     -13.2643      2.00000
     97     -13.1751      2.00000
     98     -13.1702      2.00000
     99     -13.1210      2.00000
    100     -13.0862      2.00000
    101     -13.0556      2.00000
    102     -13.0270      2.00000
    103     -13.0260      2.00000
    104     -12.9520      2.00000
    105     -12.8633      2.00000
    106     -12.8082      2.00000
    107     -12.5878      2.00000
    108     -12.5516      2.00000
    109     -12.5246      2.00000
    110     -12.3284      2.00000
    111     -12.0457      2.00000
    112     -11.9529      2.00000
    113     -11.7598      2.00000
    114     -11.6917      2.00000
    115     -11.6860      2.00000
    116     -11.6043      2.00000
    117     -11.5228      2.00000
    118     -11.4753      2.00000
    119     -11.3468      2.00000
    120     -11.3197      2.00000
    121     -11.3110      2.00000
    122     -11.1960      2.00000
    123     -11.1412      2.00000
    124     -10.8371      2.00000
    125     -10.8049      2.00000
    126     -10.7841      2.00000
    127     -10.6970      2.00000
    128     -10.6380      2.00000
    129     -10.5807      2.00000
    130     -10.5393      2.00000
    131     -10.4753      2.00000
    132     -10.3839      2.00000
    133     -10.2971      2.00000
    134     -10.2901      2.00000
    135     -10.1697      2.00000
    136     -10.1629      2.00000
    137     -10.1474      2.00000
    138      -9.8072      2.00000
    139      -9.7515      2.00000
    140      -9.6320      2.00000
    141      -9.6032      2.00000
    142      -9.5753      2.00000
    143      -9.5627      2.00000
    144      -9.5145      2.00000
    145      -9.4213      2.00000
    146      -9.3979      2.00000
    147      -9.2907      2.00000
    148      -9.2653      2.00000
    149      -9.1416      2.00000
    150      -9.0760      2.00000
    151      -9.0711      2.00000
    152      -8.8091      2.00000
    153      -8.6969      2.00000
    154      -8.6400      2.00000
    155      -8.6301      2.00000
    156      -8.5468      2.00000
    157      -8.4092      2.00000
    158      -8.3977      2.00000
    159      -8.2853      2.00000
    160      -8.2403      2.00000
    161      -8.2238      2.00000
    162      -8.1057      2.00000
    163      -8.0881      2.00000
    164      -8.0439      2.00000
    165      -7.9955      2.00000
    166      -7.9794      2.00000
    167      -7.9259      2.00000
    168      -7.9153      2.00000
    169      -7.9032      2.00000
    170      -7.8699      2.00000
    171      -7.8178      2.00000
    172      -7.8007      2.00000
    173      -7.7442      2.00000
    174      -7.7096      2.00000
    175      -7.6861      2.00000
    176      -7.6211      2.00000
    177      -7.5100      2.00000
    178      -7.5028      2.00000
    179      -7.4747      2.00000
    180      -7.3691      2.00000
    181      -7.3380      2.00000
    182      -7.2713      2.00000
    183      -7.2396      2.00000
    184      -7.1955      2.00000
    185      -7.1839      2.00000
    186      -7.1748      2.00000
    187      -7.1291      2.00000
    188      -7.0799      2.00000
    189      -7.0423      2.00000
    190      -6.9977      2.00000
    191      -6.9808      2.00000
    192      -6.9714      2.00000
    193      -6.9472      2.00000
    194      -6.9349      2.00000
    195      -6.9250      2.00000
    196      -6.7922      2.00000
    197      -6.7689      2.00000
    198      -6.7099      2.00000
    199      -6.6632      2.00000
    200      -6.6528      2.00000
    201      -6.5838      2.00000
    202      -6.5361      2.00000
    203      -6.5183      2.00000
    204      -6.4376      2.00000
    205      -6.4073      2.00000
    206      -6.3367      2.00000
    207      -6.3300      2.00000
    208      -6.3010      2.00000
    209      -6.2781      2.00000
    210      -6.2743      2.00000
    211      -6.2401      2.00000
    212      -6.1947      2.00000
    213      -6.1783      2.00000
    214      -6.1266      2.00000
    215      -6.1153      2.00000
    216      -6.0766      2.00000
    217      -6.0129      2.00000
    218      -5.9461      2.00000
    219      -5.9060      2.00000
    220      -5.8596      2.00000
    221      -5.7648      2.00000
    222      -5.7489      2.00000
    223      -5.7051      2.00000
    224      -5.6760      2.00000
    225      -5.5735      2.00000
    226      -5.5465      2.00000
    227      -5.5274      2.00000
    228      -5.5037      2.00000
    229      -5.2101      2.00000
    230      -5.1719      2.00000
    231      -5.1083      2.00000
    232      -4.9630      2.00000
    233      -4.9431      2.00000
    234      -4.8710      2.00000
    235      -4.8687      2.00000
    236      -4.8492      2.00000
    237      -4.6979      2.00000
    238      -4.5632      2.00000
    239      -4.5006      2.00000
    240      -4.4265      2.00000
    241      -4.4245      2.00000
    242      -4.2075      2.00000
    243      -4.1614      2.00000
    244      -4.1532      2.00000
    245      -4.1031      2.00000
    246      -4.0785      2.00000
    247      -3.9974      2.00000
    248      -3.8928      2.00000
    249      -3.8921      2.00000
    250      -3.8637      2.00000
    251      -3.8470      2.00000
    252      -3.8437      2.00000
    253      -3.7679      2.00000
    254      -3.7411      2.00000
    255      -3.7384      2.00000
    256      -3.6848      2.00000
    257      -3.6755      2.00000
    258      -3.6732      2.00000
    259      -3.6397      2.00000
    260      -3.6143      2.00000
    261      -3.5815      2.00000
    262      -3.5530      2.00000
    263      -3.5439      2.00000
    264      -3.5342      2.00000
    265      -3.5194      2.00000
    266      -3.4673      2.00000
    267      -3.3602      2.00000
    268      -3.2508      2.00000
    269      -2.1640      2.00000
    270      -2.1420      2.00000
    271      -2.1035      2.00000
    272      -2.0761      2.00000
    273      -1.9541      2.00000
    274      -1.9348      2.00000
    275      -1.8085      2.00000
    276      -1.7753      2.00000
    277      -1.7743      2.00000
    278      -1.6906      1.99128
    279      -1.6776      1.97588
    280      -1.6417      1.78567
    281      -1.5719      0.46319
    282      -0.8379      0.00000
    283      -0.2017      0.00000
    284       0.1795      0.00000
    285       0.2262      0.00000
    286       0.5699      0.00000
    287       0.6893      0.00000
    288       0.7236      0.00000
    289       0.8736      0.00000
    290       1.1337      0.00000
    291       1.2003      0.00000
    292       1.4529      0.00000
    293       1.6237      0.00000
    294       1.6354      0.00000
    295       1.7447      0.00000
    296       1.8340      0.00000
    297       1.9559      0.00000
    298       2.0043      0.00000
    299       2.0718      0.00000
    300       2.2239      0.00000
    301       2.2955      0.00000
    302       2.3595      0.00000
    303       2.3663      0.00000
    304       2.4101      0.00000
    305       2.4768      0.00000
    306       2.5414      0.00000
    307       2.5499      0.00000
    308       2.5981      0.00000
    309       2.6874      0.00000
    310       2.7617      0.00000
    311       2.7733      0.00000
    312       2.8325      0.00000
    313       2.9273      0.00000
    314       2.9464      0.00000
    315       2.9826      0.00000
    316       3.0205      0.00000
    317       3.0349      0.00000
    318       3.0747      0.00000
    319       3.0932      0.00000
    320       3.0952      0.00000
    321       3.1912      0.00000
    322       3.2159      0.00000
    323       3.2532      0.00000
    324       3.2974      0.00000
    325       3.3121      0.00000
    326       3.3417      0.00000
    327       3.3904      0.00000
    328       3.4380      0.00000
    329       3.4822      0.00000
    330       3.5188      0.00000
    331       3.5467      0.00000
    332       3.5928      0.00000
    333       3.6244      0.00000
    334       3.6518      0.00000
    335       3.6580      0.00000
    336       3.7571      0.00000
    337       3.7575      0.00000
    338       3.8259      0.00000
    339       3.8345      0.00000
    340       3.8700      0.00000
    341       3.9001      0.00000
    342       3.9174      0.00000
    343       3.9520      0.00000
    344       3.9871      0.00000
    345       4.0178      0.00000
    346       4.0476      0.00000
    347       4.0889      0.00000
    348       4.1216      0.00000
    349       4.1647      0.00000
    350       4.2105      0.00000
    351       4.2218      0.00000
    352       4.2507      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9566      2.00000
      2     -31.8395      2.00000
      3     -30.9446      2.00000
      4     -30.9445      2.00000
      5     -30.4001      2.00000
      6     -29.8208      2.00000
      7     -29.5705      2.00000
      8     -29.5688      2.00000
      9     -28.5899      2.00000
     10     -28.5831      2.00000
     11     -28.1626      2.00000
     12     -28.1546      2.00000
     13     -26.2791      2.00000
     14     -25.8363      2.00000
     15     -25.6582      2.00000
     16     -25.6515      2.00000
     17     -25.0139      2.00000
     18     -24.9834      2.00000
     19     -24.9408      2.00000
     20     -24.7109      2.00000
     21     -24.6658      2.00000
     22     -24.6340      2.00000
     23     -24.6209      2.00000
     24     -24.5736      2.00000
     25     -24.5376      2.00000
     26     -24.5294      2.00000
     27     -24.4130      2.00000
     28     -24.4061      2.00000
     29     -24.2052      2.00000
     30     -24.2029      2.00000
     31     -24.1368      2.00000
     32     -24.1359      2.00000
     33     -24.1101      2.00000
     34     -24.1090      2.00000
     35     -24.0623      2.00000
     36     -24.0619      2.00000
     37     -23.9704      2.00000
     38     -23.9665      2.00000
     39     -23.8595      2.00000
     40     -23.8194      2.00000
     41     -23.2037      2.00000
     42     -23.2018      2.00000
     43     -23.1436      2.00000
     44     -22.6512      2.00000
     45     -22.6508      2.00000
     46     -22.5493      2.00000
     47     -21.9560      2.00000
     48     -21.9502      2.00000
     49     -21.6817      2.00000
     50     -21.6810      2.00000
     51     -20.1373      2.00000
     52     -20.1335      2.00000
     53     -20.1293      2.00000
     54     -20.1173      2.00000
     55     -20.0384      2.00000
     56     -20.0365      2.00000
     57     -20.0076      2.00000
     58     -20.0053      2.00000
     59     -19.9056      2.00000
     60     -19.9028      2.00000
     61     -19.6306      2.00000
     62     -19.6239      2.00000
     63     -19.2589      2.00000
     64     -17.9893      2.00000
     65     -17.6818      2.00000
     66     -17.5046      2.00000
     67     -16.7995      2.00000
     68     -15.7755      2.00000
     69     -15.7738      2.00000
     70     -15.6608      2.00000
     71     -15.4979      2.00000
     72     -15.4196      2.00000
     73     -15.3978      2.00000
     74     -15.2587      2.00000
     75     -15.0842      2.00000
     76     -15.0734      2.00000
     77     -14.5636      2.00000
     78     -14.5384      2.00000
     79     -14.4477      2.00000
     80     -14.4421      2.00000
     81     -14.4163      2.00000
     82     -14.4096      2.00000
     83     -14.2767      2.00000
     84     -14.1849      2.00000
     85     -14.0799      2.00000
     86     -14.0674      2.00000
     87     -13.9988      2.00000
     88     -13.9619      2.00000
     89     -13.9102      2.00000
     90     -13.8938      2.00000
     91     -13.6924      2.00000
     92     -13.5325      2.00000
     93     -13.4384      2.00000
     94     -13.3675      2.00000
     95     -13.3191      2.00000
     96     -13.2636      2.00000
     97     -13.1747      2.00000
     98     -13.1702      2.00000
     99     -13.1215      2.00000
    100     -13.0861      2.00000
    101     -13.0551      2.00000
    102     -13.0269      2.00000
    103     -13.0263      2.00000
    104     -12.9461      2.00000
    105     -12.8458      2.00000
    106     -12.7922      2.00000
    107     -12.5712      2.00000
    108     -12.5546      2.00000
    109     -12.5516      2.00000
    110     -12.3517      2.00000
    111     -12.0335      2.00000
    112     -11.9815      2.00000
    113     -11.7662      2.00000
    114     -11.7175      2.00000
    115     -11.7144      2.00000
    116     -11.6018      2.00000
    117     -11.5023      2.00000
    118     -11.4635      2.00000
    119     -11.3473      2.00000
    120     -11.3076      2.00000
    121     -11.3052      2.00000
    122     -11.1876      2.00000
    123     -11.1378      2.00000
    124     -10.8472      2.00000
    125     -10.8181      2.00000
    126     -10.7970      2.00000
    127     -10.6899      2.00000
    128     -10.6305      2.00000
    129     -10.5692      2.00000
    130     -10.3837      2.00000
    131     -10.3604      2.00000
    132     -10.3524      2.00000
    133     -10.2565      2.00000
    134     -10.2539      2.00000
    135     -10.1760      2.00000
    136     -10.1695      2.00000
    137     -10.1472      2.00000
    138      -9.9965      2.00000
    139      -9.8591      2.00000
    140      -9.8080      2.00000
    141      -9.7435      2.00000
    142      -9.6302      2.00000
    143      -9.6255      2.00000
    144      -9.5963      2.00000
    145      -9.5442      2.00000
    146      -9.4348      2.00000
    147      -9.2746      2.00000
    148      -8.9948      2.00000
    149      -8.9845      2.00000
    150      -8.8898      2.00000
    151      -8.8637      2.00000
    152      -8.8349      2.00000
    153      -8.7859      2.00000
    154      -8.6157      2.00000
    155      -8.5517      2.00000
    156      -8.5069      2.00000
    157      -8.4148      2.00000
    158      -8.3843      2.00000
    159      -8.3439      2.00000
    160      -8.2493      2.00000
    161      -8.1918      2.00000
    162      -8.1714      2.00000
    163      -8.1391      2.00000
    164      -8.0970      2.00000
    165      -8.0608      2.00000
    166      -8.0288      2.00000
    167      -7.9472      2.00000
    168      -7.9345      2.00000
    169      -7.8617      2.00000
    170      -7.8587      2.00000
    171      -7.8475      2.00000
    172      -7.7568      2.00000
    173      -7.7435      2.00000
    174      -7.6636      2.00000
    175      -7.6536      2.00000
    176      -7.6296      2.00000
    177      -7.5334      2.00000
    178      -7.4440      2.00000
    179      -7.4418      2.00000
    180      -7.3926      2.00000
    181      -7.3705      2.00000
    182      -7.2584      2.00000
    183      -7.2286      2.00000
    184      -7.1963      2.00000
    185      -7.1855      2.00000
    186      -7.1517      2.00000
    187      -7.1402      2.00000
    188      -7.1166      2.00000
    189      -7.0592      2.00000
    190      -6.9971      2.00000
    191      -6.9905      2.00000
    192      -6.9811      2.00000
    193      -6.9753      2.00000
    194      -6.9687      2.00000
    195      -6.9208      2.00000
    196      -6.7857      2.00000
    197      -6.7693      2.00000
    198      -6.7096      2.00000
    199      -6.6916      2.00000
    200      -6.6871      2.00000
    201      -6.5720      2.00000
    202      -6.5379      2.00000
    203      -6.5191      2.00000
    204      -6.3778      2.00000
    205      -6.3567      2.00000
    206      -6.3396      2.00000
    207      -6.3335      2.00000
    208      -6.3172      2.00000
    209      -6.2761      2.00000
    210      -6.2642      2.00000
    211      -6.2421      2.00000
    212      -6.1957      2.00000
    213      -6.1472      2.00000
    214      -6.1225      2.00000
    215      -6.0974      2.00000
    216      -6.0906      2.00000
    217      -6.0109      2.00000
    218      -5.9441      2.00000
    219      -5.8603      2.00000
    220      -5.8508      2.00000
    221      -5.7995      2.00000
    222      -5.7589      2.00000
    223      -5.7124      2.00000
    224      -5.6823      2.00000
    225      -5.5712      2.00000
    226      -5.5543      2.00000
    227      -5.5003      2.00000
    228      -5.4831      2.00000
    229      -5.2166      2.00000
    230      -5.1709      2.00000
    231      -5.1067      2.00000
    232      -4.9670      2.00000
    233      -4.9405      2.00000
    234      -4.8703      2.00000
    235      -4.8645      2.00000
    236      -4.8449      2.00000
    237      -4.7121      2.00000
    238      -4.5841      2.00000
    239      -4.5494      2.00000
    240      -4.4655      2.00000
    241      -4.4202      2.00000
    242      -4.2051      2.00000
    243      -4.1914      2.00000
    244      -4.1137      2.00000
    245      -4.0583      2.00000
    246      -4.0562      2.00000
    247      -3.9971      2.00000
    248      -3.9307      2.00000
    249      -3.9226      2.00000
    250      -3.8739      2.00000
    251      -3.8325      2.00000
    252      -3.8031      2.00000
    253      -3.7944      2.00000
    254      -3.7504      2.00000
    255      -3.7361      2.00000
    256      -3.7293      2.00000
    257      -3.6800      2.00000
    258      -3.6501      2.00000
    259      -3.6400      2.00000
    260      -3.6078      2.00000
    261      -3.6009      2.00000
    262      -3.5787      2.00000
    263      -3.5475      2.00000
    264      -3.5295      2.00000
    265      -3.5196      2.00000
    266      -3.4666      2.00000
    267      -3.3642      2.00000
    268      -3.2519      2.00000
    269      -2.1567      2.00000
    270      -2.1363      2.00000
    271      -2.0920      2.00000
    272      -2.0814      2.00000
    273      -1.9426      2.00000
    274      -1.9211      2.00000
    275      -1.8087      2.00000
    276      -1.7855      2.00000
    277      -1.7749      2.00000
    278      -1.6900      1.99085
    279      -1.6797      1.97948
    280      -1.6445      1.81364
    281      -1.3291      0.00000
    282      -0.7525      0.00000
    283      -0.3771      0.00000
    284      -0.0426      0.00000
    285       0.0758      0.00000
    286       0.4242      0.00000
    287       0.6624      0.00000
    288       0.8980      0.00000
    289       1.0195      0.00000
    290       1.2944      0.00000
    291       1.3390      0.00000
    292       1.4160      0.00000
    293       1.5995      0.00000
    294       1.6353      0.00000
    295       1.7724      0.00000
    296       1.7791      0.00000
    297       1.9504      0.00000
    298       2.0092      0.00000
    299       2.1662      0.00000
    300       2.2389      0.00000
    301       2.2721      0.00000
    302       2.3999      0.00000
    303       2.4109      0.00000
    304       2.4754      0.00000
    305       2.4821      0.00000
    306       2.6025      0.00000
    307       2.6701      0.00000
    308       2.7060      0.00000
    309       2.7108      0.00000
    310       2.7506      0.00000
    311       2.7873      0.00000
    312       2.7914      0.00000
    313       2.8911      0.00000
    314       2.9162      0.00000
    315       2.9995      0.00000
    316       3.0114      0.00000
    317       3.0620      0.00000
    318       3.0877      0.00000
    319       3.1287      0.00000
    320       3.1386      0.00000
    321       3.1802      0.00000
    322       3.2106      0.00000
    323       3.2152      0.00000
    324       3.2630      0.00000
    325       3.3174      0.00000
    326       3.3825      0.00000
    327       3.3920      0.00000
    328       3.3948      0.00000
    329       3.4301      0.00000
    330       3.4827      0.00000
    331       3.5747      0.00000
    332       3.5842      0.00000
    333       3.6038      0.00000
    334       3.6138      0.00000
    335       3.6392      0.00000
    336       3.6635      0.00000
    337       3.7029      0.00000
    338       3.7359      0.00000
    339       3.7873      0.00000
    340       3.8657      0.00000
    341       3.8733      0.00000
    342       3.8829      0.00000
    343       3.9025      0.00000
    344       3.9620      0.00000
    345       3.9812      0.00000
    346       4.0005      0.00000
    347       4.0472      0.00000
    348       4.0930      0.00000
    349       4.1085      0.00000
    350       4.1378      0.00000
    351       4.1548      0.00000
    352       4.2886      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.657  -0.244   0.000  -0.002   0.004   0.000  -0.002   0.004
 -0.244  -1.899   0.000  -0.002   0.006   0.000  -0.002   0.006
  0.000   0.000 -17.202  -0.000   0.000 -16.939  -0.000   0.000
 -0.002  -0.002  -0.000 -17.215  -0.004  -0.000 -16.952  -0.003
  0.004   0.006   0.000  -0.004 -17.217   0.000  -0.003 -16.954
  0.000   0.000 -16.939  -0.000   0.000 -16.674  -0.000   0.000
 -0.002  -0.002  -0.000 -16.952  -0.003  -0.000 -16.686  -0.003
  0.004   0.006   0.000  -0.003 -16.954   0.000  -0.003 -16.688
  0.000   0.000   0.005   0.000   0.000   0.005   0.000   0.000
 -0.000  -0.000  -0.002   0.000   0.000  -0.002   0.000   0.000
 -0.002  -0.001  -0.000  -0.003  -0.003  -0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.005  -0.001   0.000   0.005  -0.001
 -0.006  -0.001  -0.000   0.000   0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.034   0.087   0.000   0.035  -0.089   0.000   0.000   0.002   0.002   0.004
 -0.006   0.205   0.000   0.054  -0.239   0.000  -0.036   0.186   0.000   0.000  -0.009  -0.010  -0.012
  0.000   0.000   3.827   0.000   0.000  -1.730   0.000   0.000  -0.079   0.052   0.000   0.000   0.000
 -0.034   0.054   0.000   2.830  -0.351   0.000  -0.883   0.306   0.000   0.000   0.009  -0.025  -0.040
  0.087  -0.239   0.000  -0.351   2.779   0.000   0.305  -0.851   0.000   0.000   0.037  -0.024  -0.008
  0.000   0.000  -1.730   0.000   0.000   1.647   0.000   0.000   0.063  -0.042   0.000   0.000   0.000
  0.035  -0.036   0.000  -0.883   0.305   0.000   0.946  -0.262   0.000   0.000  -0.003   0.015   0.035
 -0.089   0.186   0.000   0.306  -0.851   0.000  -0.262   0.932   0.000   0.000  -0.028   0.023  -0.001
  0.000   0.000  -0.079   0.000   0.000   0.063   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.052   0.000   0.000  -0.042   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.009   0.037   0.000  -0.003  -0.028   0.000   0.000   0.002  -0.001   0.000
  0.002  -0.010   0.000  -0.025  -0.024   0.000   0.015   0.023   0.000   0.000  -0.001   0.004   0.002
  0.004  -0.012   0.000  -0.040  -0.008   0.000   0.035  -0.001   0.000   0.000   0.000   0.002   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196602
  Edisp (eV):   -8.19564

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88990.99948 88385.04561-99709.49849    -0.00000    -0.00000   430.87429
  Hartree 98205.74037 98171.10320-86298.44021    -0.00000    -0.00000   266.55102
  E(xc)   -2501.97436 -2505.62082 -2507.44095    -0.00000    -0.00000     0.87358
  Local  ************************178275.89193     0.00000     0.00000  -645.35782
  n-local  -662.33366  -679.38950  -683.68969     0.00000    -0.00000    -2.75443
  augment   151.88665   160.07109   160.89441     0.00000     0.00000    -2.47796
  Kinetic 10099.24216 10296.17758 10296.94272    -0.00000     0.00000   -49.58105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.27077    -8.01955    -6.65198     0.00000    -0.00000     0.16391
  -------------------------------------------------------------------------------------
  Total      -7.05119     9.54369    -3.34434     0.00000     0.00000    -1.70846
  in kB      -3.06616     4.15000    -1.45426     0.00000     0.00000    -0.74291
  external pressure =       -0.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.216E+03 0.404E-11 0.809E+03   -.213E+03 -.436E-14 -.810E+03   -.223E+01 0.000E+00 0.806E+00   -.196E+00 -.175E-11 0.337E+00
   -.136E+03 0.765E-12 -.390E+02   0.137E+03 0.536E-14 0.358E+02   -.139E+01 0.000E+00 0.269E+01   -.101E-01 -.566E-13 0.390E+00
   0.424E+01 0.560E+01 0.115E+03   -.499E+01 -.603E+01 -.120E+03   0.717E+00 0.402E+00 0.405E+01   -.142E-02 -.828E-02 0.239E+00
   0.424E+01 -.560E+01 0.115E+03   -.499E+01 0.603E+01 -.120E+03   0.717E+00 -.402E+00 0.405E+01   -.142E-02 0.828E-02 0.239E+00
   -.119E+03 0.157E-11 0.918E+02   0.118E+03 0.293E-13 -.944E+02   0.116E+01 0.000E+00 0.232E+01   0.134E-01 -.191E-12 0.194E+00
   0.139E+03 0.184E-12 0.125E+04   -.136E+03 -.244E-13 -.125E+04   -.334E+01 0.000E+00 -.385E+01   0.555E-01 0.577E-12 -.119E-01
   -.144E+03 -.112E+03 0.973E+03   0.143E+03 0.111E+03 -.974E+03   0.186E+00 0.989E+00 0.671E+00   0.234E+00 -.890E-01 0.234E+00
   -.144E+03 0.112E+03 0.973E+03   0.143E+03 -.111E+03 -.974E+03   0.186E+00 -.989E+00 0.671E+00   0.234E+00 0.890E-01 0.234E+00
   0.171E+02 -.151E+02 0.952E+02   -.171E+02 0.150E+02 -.973E+02   -.232E-01 -.141E-01 0.193E+01   -.381E-03 0.188E-01 0.940E-01
   0.171E+02 0.151E+02 0.952E+02   -.171E+02 -.150E+02 -.973E+02   -.232E-01 0.141E-01 0.193E+01   -.381E-03 -.188E-01 0.940E-01
   0.126E+02 0.213E+02 -.186E+03   -.130E+02 -.202E+02 0.186E+03   0.506E+00 -.104E+01 0.199E+00   0.743E-02 -.427E-01 0.517E-01
   0.126E+02 -.213E+02 -.186E+03   -.130E+02 0.202E+02 0.186E+03   0.506E+00 0.104E+01 0.199E+00   0.743E-02 0.427E-01 0.517E-01
   -.113E+02 -.735E-13 -.230E+03   0.108E+02 0.972E-15 0.230E+03   0.811E+00 0.000E+00 0.238E+00   0.775E-02 -.133E-12 0.246E-01
   0.879E+01 -.682E-13 -.244E+03   -.826E+01 -.172E-13 0.240E+03   -.502E+00 0.000E+00 0.339E+01   0.666E-03 0.271E-12 0.781E-01
   0.202E+02 -.577E+01 -.160E+03   -.196E+02 0.616E+01 0.160E+03   -.772E+00 -.430E+00 0.311E+00   -.440E-02 -.322E-01 0.392E-01
   0.202E+02 0.577E+01 -.160E+03   -.196E+02 -.616E+01 0.160E+03   -.772E+00 0.430E+00 0.311E+00   -.440E-02 0.322E-01 0.392E-01
   -.298E+02 0.543E+02 -.292E+03   0.319E+02 -.516E+02 0.287E+03   -.196E+01 -.264E+01 0.526E+01   0.173E-01 -.474E-01 0.125E+00
   -.298E+02 -.543E+02 -.292E+03   0.319E+02 0.516E+02 0.287E+03   -.196E+01 0.264E+01 0.526E+01   0.173E-01 0.474E-01 0.125E+00
   0.248E+01 0.431E+02 -.380E+03   -.221E+01 -.398E+02 0.380E+03   -.262E+00 -.302E+01 -.140E+00   -.116E-01 -.123E+00 0.224E+00
   0.248E+01 -.431E+02 -.380E+03   -.221E+01 0.398E+02 0.380E+03   -.262E+00 0.302E+01 -.140E+00   -.116E-01 0.123E+00 0.224E+00
   0.485E+02 0.290E+02 0.734E+03   -.491E+02 -.270E+02 -.739E+03   0.577E+00 -.192E+01 0.426E+01   0.241E-02 -.892E-01 0.277E+00
   0.485E+02 -.290E+02 0.734E+03   -.491E+02 0.270E+02 -.739E+03   0.577E+00 0.192E+01 0.426E+01   0.241E-02 0.892E-01 0.277E+00
   -.531E+02 0.555E+02 0.629E+03   0.537E+02 -.551E+02 -.634E+03   -.436E+00 -.405E+00 0.477E+01   0.169E-01 -.526E-01 0.326E-01
   -.531E+02 -.555E+02 0.629E+03   0.537E+02 0.551E+02 -.634E+03   -.436E+00 0.405E+00 0.477E+01   0.169E-01 0.526E-01 0.326E-01
   0.132E+03 0.523E-11 -.517E+02   -.133E+03 0.303E-13 0.507E+02   0.430E+00 0.000E+00 0.733E+00   0.227E-01 0.110E-11 0.325E+00
   0.922E+02 -.432E-11 -.806E+03   -.932E+02 0.269E-14 0.806E+03   0.867E+00 0.000E+00 -.400E+00   0.431E-01 0.221E-11 0.106E+00
   0.687E+02 -.843E+02 -.295E+03   -.689E+02 0.853E+02 0.294E+03   0.239E+00 -.951E+00 0.132E+01   -.154E-01 -.499E-01 0.147E+00
   0.687E+02 0.843E+02 -.295E+03   -.689E+02 -.853E+02 0.294E+03   0.239E+00 0.951E+00 0.132E+01   -.154E-01 0.499E-01 0.147E+00
   0.921E+02 -.758E-12 0.187E+03   -.960E+02 0.115E-13 -.191E+03   0.368E+01 0.000E+00 0.379E+01   -.216E-01 -.682E-13 0.145E+00
   0.774E+02 0.110E-11 0.691E+03   -.781E+02 -.257E-13 -.692E+03   0.777E+00 0.000E+00 0.894E+00   0.395E-02 0.565E-13 0.977E-01
   -.391E+02 -.669E+02 0.286E+03   0.388E+02 0.668E+02 -.286E+03   0.441E+00 -.243E-01 0.798E+00   -.226E-01 -.378E-05 0.238E+00
   -.391E+02 0.669E+02 0.286E+03   0.388E+02 -.668E+02 -.286E+03   0.441E+00 0.243E-01 0.798E+00   -.226E-01 0.378E-05 0.238E+00
   0.130E+02 -.698E+02 -.892E+03   -.139E+02 0.891E+02 0.933E+03   0.912E+00 -.193E+02 -.410E+02   -.246E-01 -.185E+00 0.152E+00
   0.130E+02 0.698E+02 -.892E+03   -.139E+02 -.891E+02 0.933E+03   0.912E+00 0.193E+02 -.410E+02   -.246E-01 0.185E+00 0.152E+00
   -.800E+02 0.318E+03 -.447E+03   0.865E+02 -.353E+03 0.454E+03   -.663E+01 0.359E+02 -.731E+01   0.166E-01 -.821E-01 0.152E+00
   -.800E+02 -.318E+03 -.447E+03   0.865E+02 0.353E+03 0.454E+03   -.663E+01 -.359E+02 -.731E+01   0.166E-01 0.821E-01 0.152E+00
   0.212E+03 0.542E+02 -.186E+03   -.250E+03 -.541E+02 0.171E+03   0.389E+02 -.114E+00 0.147E+02   0.643E-02 -.531E-01 0.129E+00
   0.212E+03 -.542E+02 -.186E+03   -.250E+03 0.541E+02 0.171E+03   0.389E+02 0.114E+00 0.147E+02   0.643E-02 0.531E-01 0.129E+00
   -.713E+02 -.938E+02 -.715E+03   0.791E+02 0.111E+03 0.744E+03   -.791E+01 -.169E+02 -.295E+02   0.207E-01 -.446E-01 0.886E-01
   -.713E+02 0.938E+02 -.715E+03   0.791E+02 -.111E+03 0.744E+03   -.791E+01 0.169E+02 -.295E+02   0.207E-01 0.446E-01 0.886E-01
   -.142E+03 0.229E+03 -.465E+03   0.161E+03 -.263E+03 0.465E+03   -.189E+02 0.337E+02 0.187E+00   -.409E-01 -.101E+00 0.305E+00
   -.142E+03 -.229E+03 -.465E+03   0.161E+03 0.263E+03 0.465E+03   -.189E+02 -.337E+02 0.187E+00   -.409E-01 0.101E+00 0.305E+00
   0.254E+03 0.261E+02 -.165E+03   -.292E+03 -.298E+02 0.139E+03   0.379E+02 0.387E+01 0.262E+02   0.155E-01 -.950E-01 0.235E+00
   0.254E+03 -.261E+02 -.165E+03   -.292E+03 0.298E+02 0.139E+03   0.379E+02 -.387E+01 0.262E+02   0.155E-01 0.950E-01 0.235E+00
   -.180E+03 -.642E+02 0.745E+02   0.208E+03 0.807E+02 -.115E+03   -.279E+02 -.166E+02 0.408E+02   0.665E-02 -.292E-01 0.149E+00
   -.180E+03 0.642E+02 0.745E+02   0.208E+03 -.807E+02 -.115E+03   -.279E+02 0.166E+02 0.408E+02   0.665E-02 0.292E-01 0.149E+00
   -.169E+03 -.429E+02 -.669E+02   0.200E+03 0.596E+02 0.338E+02   -.306E+02 -.166E+02 0.329E+02   -.164E-01 -.863E-01 0.201E+00
   -.169E+03 0.429E+02 -.669E+02   0.200E+03 -.596E+02 0.338E+02   -.306E+02 0.166E+02 0.329E+02   -.164E-01 0.863E-01 0.201E+00
   0.775E+02 0.197E-11 -.533E+03   -.551E+02 0.967E-14 0.541E+03   -.224E+02 0.000E+00 -.820E+01   0.105E+00 0.174E-11 0.358E+00
   0.351E+02 0.444E+02 -.363E+01   -.290E+02 -.529E+01 0.132E+02   -.610E+01 -.390E+02 -.984E+01   -.131E-01 -.757E-02 0.243E+00
   0.351E+02 -.444E+02 -.363E+01   -.290E+02 0.529E+01 0.132E+02   -.610E+01 0.390E+02 -.984E+01   -.131E-01 0.757E-02 0.243E+00
   -.769E+02 -.844E+01 -.742E+03   0.853E+02 -.121E+02 0.769E+03   -.847E+01 0.207E+02 -.270E+02   -.405E-02 -.883E-01 0.880E-01
   -.769E+02 0.844E+01 -.742E+03   0.853E+02 0.121E+02 0.769E+03   -.847E+01 -.207E+02 -.270E+02   -.405E-02 0.883E-01 0.880E-01
   -.266E+02 0.145E+03 -.705E+03   0.998E+01 -.122E+03 0.733E+03   0.166E+02 -.230E+02 -.280E+02   -.171E-01 -.145E+00 0.120E+00
   -.266E+02 -.145E+03 -.705E+03   0.998E+01 0.122E+03 0.733E+03   0.166E+02 0.230E+02 -.280E+02   -.171E-01 0.145E+00 0.120E+00
   -.722E+01 0.252E+02 0.138E+03   -.322E+01 -.158E+02 -.177E+03   0.103E+02 -.947E+01 0.385E+02   0.287E-01 -.514E-02 0.247E+00
   -.722E+01 -.252E+02 0.138E+03   -.322E+01 0.158E+02 -.177E+03   0.103E+02 0.947E+01 0.385E+02   0.287E-01 0.514E-02 0.247E+00
   -.623E+02 -.108E-11 0.485E+03   0.620E+02 0.458E-13 -.529E+03   0.111E+00 0.000E+00 0.444E+02   0.730E-01 -.575E-12 0.223E+00
   -.145E+03 -.177E+03 0.944E+03   0.159E+03 0.212E+03 -.975E+03   -.134E+02 -.348E+02 0.315E+02   0.337E-03 -.587E-01 0.147E-01
   -.145E+03 0.177E+03 0.944E+03   0.159E+03 -.212E+03 -.975E+03   -.134E+02 0.348E+02 0.315E+02   0.337E-03 0.587E-01 0.147E-01
   0.243E+01 0.318E+03 0.735E+03   0.619E+01 -.359E+03 -.738E+03   -.868E+01 0.411E+02 0.325E+01   0.366E-01 -.247E+00 0.123E+00
   0.243E+01 -.318E+03 0.735E+03   0.619E+01 0.359E+03 -.738E+03   -.868E+01 -.411E+02 0.325E+01   0.366E-01 0.247E+00 0.123E+00
   -.191E+03 -.119E+03 0.977E+03   0.225E+03 0.142E+03 -.101E+04   -.336E+02 -.225E+02 0.282E+02   0.186E+00 -.273E-01 -.363E-01
   -.191E+03 0.119E+03 0.977E+03   0.225E+03 -.142E+03 -.101E+04   -.336E+02 0.225E+02 0.282E+02   0.186E+00 0.273E-01 -.363E-01
   0.317E+03 0.132E+02 0.904E+03   -.361E+03 -.808E+01 -.925E+03   0.442E+02 -.508E+01 0.215E+02   -.215E+00 -.506E-01 -.136E-01
   0.317E+03 -.132E+02 0.904E+03   -.361E+03 0.808E+01 -.925E+03   0.442E+02 0.508E+01 0.215E+02   -.215E+00 0.506E-01 -.136E-01
   0.823E+02 0.189E+03 0.805E+03   -.107E+03 -.221E+03 -.825E+03   0.243E+02 0.324E+02 0.206E+02   0.280E-01 -.564E-01 0.568E-02
   0.823E+02 -.189E+03 0.805E+03   -.107E+03 0.221E+03 -.825E+03   0.243E+02 -.324E+02 0.206E+02   0.280E-01 0.564E-01 0.568E-02
   -.215E+03 0.196E+03 0.492E+03   0.248E+03 -.218E+03 -.478E+03   -.329E+02 0.219E+02 -.140E+02   -.605E-02 -.474E-01 0.780E-01
   -.215E+03 -.196E+03 0.492E+03   0.248E+03 0.218E+03 -.478E+03   -.329E+02 -.219E+02 -.140E+02   -.605E-02 0.474E-01 0.780E-01
   0.416E+02 -.132E+03 0.248E+03   -.413E+02 0.151E+03 -.215E+03   -.356E+00 -.193E+02 -.327E+02   0.471E-03 0.335E-01 0.411E+00
   0.416E+02 0.132E+03 0.248E+03   -.413E+02 -.151E+03 -.215E+03   -.356E+00 0.193E+02 -.327E+02   0.471E-03 -.335E-01 0.411E+00
   0.727E+02 -.348E+02 0.213E+03   -.870E+02 0.503E+02 -.185E+03   0.143E+02 -.154E+02 -.281E+02   0.274E-01 -.374E-01 0.126E+00
   0.727E+02 0.348E+02 0.213E+03   -.870E+02 -.503E+02 -.185E+03   0.143E+02 0.154E+02 -.281E+02   0.274E-01 0.374E-01 0.126E+00
   -.195E+02 0.822E-12 -.783E+03   -.448E+01 -.803E-14 0.759E+03   0.242E+02 0.000E+00 0.240E+02   -.158E+00 0.569E-12 0.164E+00
   0.584E+02 0.298E-12 -.865E+03   -.704E+02 0.353E-14 0.839E+03   0.118E+02 0.000E+00 0.262E+02   0.244E-01 -.557E-12 0.397E-01
   -.722E+02 -.256E-11 -.830E+03   0.447E+02 -.193E-13 0.800E+03   0.275E+02 0.000E+00 0.305E+02   0.115E-01 -.767E-12 0.249E-01
   0.315E+02 0.630E+02 0.247E+03   -.420E+02 -.494E+02 -.219E+03   0.105E+02 -.136E+02 -.283E+02   0.305E-01 -.565E-01 0.176E+00
   0.315E+02 -.630E+02 0.247E+03   -.420E+02 0.494E+02 -.219E+03   0.105E+02 0.136E+02 -.283E+02   0.305E-01 0.565E-01 0.176E+00
   0.106E+03 0.642E+02 -.787E+03   -.127E+03 -.628E+02 0.762E+03   0.215E+02 -.135E+01 0.251E+02   -.224E-02 -.935E-01 0.551E-01
   0.106E+03 -.642E+02 -.787E+03   -.127E+03 0.628E+02 0.762E+03   0.215E+02 0.135E+01 0.251E+02   -.224E-02 0.935E-01 0.551E-01
   0.385E+02 0.103E+02 -.769E+03   -.446E+02 0.153E+02 0.747E+03   0.604E+01 -.254E+02 0.212E+02   0.114E+00 -.213E+00 0.109E+00
   0.385E+02 -.103E+02 -.769E+03   -.446E+02 -.153E+02 0.747E+03   0.604E+01 0.254E+02 0.212E+02   0.114E+00 0.213E+00 0.109E+00
   -.687E+01 0.168E+02 0.380E+03   0.142E+02 0.808E+01 -.358E+03   -.740E+01 -.248E+02 -.219E+02   -.503E-01 -.677E-01 0.171E+00
   -.687E+01 -.168E+02 0.380E+03   0.142E+02 -.808E+01 -.358E+03   -.740E+01 0.248E+02 -.219E+02   -.503E-01 0.677E-01 0.171E+00
   0.696E+02 -.270E-11 -.457E+03   -.439E+02 0.168E-13 0.478E+03   -.257E+02 0.000E+00 -.215E+02   0.110E-01 -.233E-13 0.781E-01
   0.343E+02 0.109E-12 0.210E+01   -.352E+02 -.718E-15 -.853E+01   0.848E+00 0.000E+00 0.622E+01   0.726E-02 0.249E-12 0.536E-01
   0.738E+02 -.327E-12 -.119E+03   -.805E+02 0.242E-14 0.122E+03   0.665E+01 0.000E+00 -.351E+01   0.227E-01 0.337E-12 0.406E-01
   0.589E+02 0.383E+02 0.373E+02   -.653E+02 -.409E+02 -.399E+02   0.636E+01 0.248E+01 0.261E+01   -.418E-02 -.509E-03 0.405E-01
   0.589E+02 -.383E+02 0.373E+02   -.653E+02 0.409E+02 -.399E+02   0.636E+01 -.248E+01 0.261E+01   -.418E-02 0.509E-03 0.405E-01
   -.269E+02 0.804E+02 -.196E+02   0.313E+02 -.871E+02 0.209E+02   -.450E+01 0.675E+01 -.133E+01   -.516E-03 -.282E-02 0.431E-01
   -.269E+02 -.804E+02 -.196E+02   0.313E+02 0.871E+02 0.209E+02   -.450E+01 -.675E+01 -.133E+01   -.516E-03 0.282E-02 0.431E-01
   -.481E+02 -.384E+02 -.614E+02   0.531E+02 0.410E+02 0.576E+02   -.502E+01 -.256E+01 0.393E+01   -.270E-02 -.121E-01 0.169E-01
   -.481E+02 0.384E+02 -.614E+02   0.531E+02 -.410E+02 0.576E+02   -.502E+01 0.256E+01 0.393E+01   -.270E-02 0.121E-01 0.169E-01
   0.252E+02 -.408E+02 -.108E+03   -.317E+02 0.448E+02 0.107E+03   0.643E+01 -.397E+01 0.951E+00   0.147E-02 -.100E-01 0.147E-01
   0.252E+02 0.408E+02 -.108E+03   -.317E+02 -.448E+02 0.107E+03   0.643E+01 0.397E+01 0.951E+00   0.147E-02 0.100E-01 0.147E-01
   -.573E+02 0.288E+02 -.792E+02   0.642E+02 -.275E+02 0.764E+02   -.691E+01 -.138E+01 0.279E+01   0.278E-03 -.197E-01 0.224E-01
   -.573E+02 -.288E+02 -.792E+02   0.642E+02 0.275E+02 0.764E+02   -.691E+01 0.138E+01 0.279E+01   0.278E-03 0.197E-01 0.224E-01
   0.174E+01 0.957E+02 -.727E+02   -.408E+01 -.103E+03 0.700E+02   0.238E+01 0.753E+01 0.267E+01   -.649E-02 -.223E-01 0.284E-01
   0.174E+01 -.957E+02 -.727E+02   -.408E+01 0.103E+03 0.700E+02   0.238E+01 -.753E+01 0.267E+01   -.649E-02 0.223E-01 0.284E-01
   0.829E+01 0.734E+02 -.167E+02   -.916E+01 -.808E+02 0.198E+02   0.879E+00 0.740E+01 -.312E+01   0.362E-02 -.274E-02 0.432E-01
   0.829E+01 -.734E+02 -.167E+02   -.916E+01 0.808E+02 0.198E+02   0.879E+00 -.740E+01 -.312E+01   0.362E-02 0.274E-02 0.432E-01
   -.388E+02 -.442E+02 -.434E+02   0.431E+02 0.491E+02 0.488E+02   -.418E+01 -.494E+01 -.546E+01   0.254E-02 -.283E-02 0.370E-01
   -.388E+02 0.442E+02 -.434E+02   0.431E+02 -.491E+02 0.488E+02   -.418E+01 0.494E+01 -.546E+01   0.254E-02 0.283E-02 0.370E-01
   0.605E+02 -.974E-14 0.116E+02   -.675E+02 -.240E-14 -.714E+01   0.701E+01 0.000E+00 -.445E+01   0.976E-02 -.422E-13 0.442E-01
   -.705E+02 -.276E-12 0.228E+02   0.775E+02 0.728E-14 -.184E+02   -.696E+01 0.000E+00 -.441E+01   0.395E-02 -.638E-13 0.351E-01
   0.667E+01 0.163E-12 -.214E+03   -.756E+01 -.361E-15 0.223E+03   0.948E+00 0.000E+00 -.829E+01   -.195E-01 0.108E-12 -.397E-01
   -.855E+02 -.204E-13 -.109E+03   0.932E+02 0.475E-14 0.107E+03   -.778E+01 0.000E+00 0.163E+01   -.353E-01 0.135E-12 0.213E-01
   0.925E+02 0.372E-12 -.102E+03   -.100E+03 -.624E-15 0.103E+03   0.786E+01 0.000E+00 -.163E+01   -.294E-02 -.403E-13 0.146E-01
   0.347E+01 -.538E-12 -.219E+03   -.513E+01 -.190E-15 0.227E+03   0.170E+01 0.000E+00 -.830E+01   0.108E-02 -.128E-12 -.328E-02
   -.101E+02 0.177E-13 -.225E+03   0.117E+02 0.168E-16 0.233E+03   -.173E+01 0.000E+00 -.821E+01   0.310E-02 -.794E-13 -.618E-04
   -.971E+02 -.142E-13 -.130E+03   0.105E+03 0.854E-15 0.129E+03   -.834E+01 0.000E+00 0.106E+01   -.271E-02 -.107E-12 0.515E-02
   -.303E+02 0.610E+01 0.637E+02   0.355E+02 -.489E+01 -.652E+02   -.510E+01 -.129E+01 0.148E+01   0.723E-02 -.928E-02 0.256E-01
   -.303E+02 -.610E+01 0.637E+02   0.355E+02 0.489E+01 -.652E+02   -.510E+01 0.129E+01 0.148E+01   0.723E-02 0.928E-02 0.256E-01
   0.206E+02 0.612E+02 0.119E+03   -.229E+02 -.668E+02 -.124E+03   0.231E+01 0.567E+01 0.485E+01   0.379E-02 -.129E-01 0.220E-01
   0.206E+02 -.612E+02 0.119E+03   -.229E+02 0.668E+02 -.124E+03   0.231E+01 -.567E+01 0.485E+01   0.379E-02 0.129E-01 0.220E-01
   -.268E+02 0.673E+02 -.196E+03   0.302E+02 -.733E+02 0.201E+03   -.335E+01 0.597E+01 -.495E+01   -.125E-03 -.196E-01 0.626E-02
   -.268E+02 -.673E+02 -.196E+03   0.302E+02 0.733E+02 0.201E+03   -.335E+01 -.597E+01 -.495E+01   -.125E-03 0.196E-01 0.626E-02
   0.103E+02 -.318E+02 -.159E+03   -.914E+01 0.375E+02 0.161E+03   -.122E+01 -.577E+01 -.228E+01   0.194E-02 -.735E-02 0.901E-02
   0.103E+02 0.318E+02 -.159E+03   -.914E+01 -.375E+02 0.161E+03   -.122E+01 0.577E+01 -.228E+01   0.194E-02 0.735E-02 0.901E-02
   0.506E+02 0.545E+02 -.124E+03   -.552E+02 -.602E+02 0.124E+03   0.461E+01 0.565E+01 0.171E+00   0.210E-01 -.204E-01 0.149E-01
   0.506E+02 -.545E+02 -.124E+03   -.552E+02 0.602E+02 0.124E+03   0.461E+01 -.565E+01 0.171E+00   0.210E-01 0.204E-01 0.149E-01
   -.479E+02 0.128E+02 -.203E+03   0.530E+02 -.136E+02 0.210E+03   -.515E+01 0.875E+00 -.655E+01   0.948E-02 -.344E-01 -.753E-02
   -.479E+02 -.128E+02 -.203E+03   0.530E+02 0.136E+02 0.210E+03   -.515E+01 -.875E+00 -.655E+01   0.948E-02 0.344E-01 -.753E-02
   -.208E+02 0.733E+02 0.910E+02   0.239E+02 -.803E+02 -.926E+02   -.312E+01 0.692E+01 0.159E+01   -.436E-02 -.125E-01 0.223E-01
   -.208E+02 -.733E+02 0.910E+02   0.239E+02 0.803E+02 -.926E+02   -.312E+01 -.692E+01 0.159E+01   -.436E-02 0.125E-01 0.223E-01
   0.343E+02 0.347E+01 0.124E+03   -.402E+02 -.381E+01 -.128E+03   0.592E+01 0.308E+00 0.373E+01   -.122E-01 -.124E-01 0.204E-01
   0.343E+02 -.347E+01 0.124E+03   -.402E+02 0.381E+01 -.128E+03   0.592E+01 -.308E+00 0.373E+01   -.122E-01 0.124E-01 0.204E-01
   -.318E+02 0.106E-13 -.116E+02   0.364E+02 -.416E-14 0.143E+02   -.441E+01 0.000E+00 -.280E+01   0.687E-03 0.166E-14 0.225E-01
   0.153E+02 -.411E-12 0.323E+02   -.152E+02 0.194E-15 -.405E+02   -.382E-01 0.000E+00 0.811E+01   -.582E-03 0.377E-14 0.157E-01
 -----------------------------------------------------------------------------------------------
   -.366E+02 0.231E-10 -.218E+03   0.799E-13 -.134E-12 -.838E-12   0.359E+02 0.000E+00 0.204E+03   0.715E+00 -.439E-11 0.136E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.37747      8.02780      1.34544         0.027433      0.000000     -0.027785
      4.36978      8.02780      5.34763        -0.003790      0.000000      0.010954
      5.59526     12.86089      4.32919         0.039010     -0.017925     -0.014719
      5.59526      3.19471      4.32919         0.039010      0.017925     -0.014719
      1.16804      0.00000      4.67208         0.096386      0.000000     -0.095611
      2.03886      0.00000     -0.37582        -0.034402      0.000000      0.075820
      3.01151      5.56211      1.17030        -0.007175     -0.010437     -0.076997
      3.01151     10.49349      1.17030        -0.007175      0.010437     -0.076997
      9.51192     11.86407      2.74890        -0.003688      0.022769     -0.027872
      9.51192      4.19153      2.74890        -0.003688     -0.022769     -0.027872
      1.06553     11.81807      8.45735         0.025762      0.025628     -0.025564
      1.06553      4.23753      8.45735         0.025762     -0.025628     -0.025564
      7.61981      0.00000      9.27413         0.174869      0.000000      0.014195
      3.20255      8.02780      8.80267        -0.000055      0.000000      0.001173
      5.27148     12.97932      8.08683        -0.053982      0.032024      0.063837
      5.27148      3.07628      8.08683        -0.053982     -0.032024      0.063837
      8.35418     13.60086      7.30157         0.151497      0.092431      0.015123
      8.35418      2.45474      7.30157         0.151497     -0.092431      0.015123
      3.49396     10.88063      7.58117         0.009760      0.056729     -0.068541
      3.49396      5.17497      7.58117         0.009760     -0.056729     -0.068541
      9.44867      5.60462      0.47789         0.038134     -0.036121     -0.085147
      9.44867     10.45098      0.47789         0.038134      0.036121     -0.085147
      4.39197      2.65433      1.34863         0.180560     -0.099166     -0.004826
      4.39197     13.40127      1.34863         0.180560      0.099166     -0.004826
      1.13017      8.02780      5.32066        -0.005041      0.000000      0.020034
      8.38242      8.02780      9.93753        -0.069629      0.000000      0.000622
      3.55895     14.39876      7.15669        -0.057461     -0.038127     -0.007155
      3.55895      1.65684      7.15669        -0.057461      0.038127     -0.007155
      6.51394      0.00000      4.80230        -0.172785      0.000000     -0.053416
     -0.23003      0.00000      1.95169         0.073365      0.000000     -0.048768
      5.62630      6.16543      3.49654         0.046837     -0.044712      0.008659
      5.62630      9.89017      3.49654         0.046837      0.044712      0.008659
      3.39862     11.57273      8.91146        -0.010415     -0.070616      0.001040
      3.39862      4.48287      8.91146        -0.010415      0.070616      0.001040
      8.83259     12.23464      7.77453        -0.059754     -0.069877     -0.101914
      8.83259      3.82096      7.77453        -0.059754      0.069877     -0.101914
      6.89601     13.50669      7.02910         0.229056     -0.045864     -0.126068
      6.89601      2.54891      7.02910         0.229056      0.045864     -0.126068
      8.55156     14.49482      8.52298        -0.162452      0.137121      0.061368
      8.55156      1.56078      8.52298        -0.162452     -0.137121      0.061368
      3.95633      9.46737      7.78119         0.018571     -0.001755     -0.035131
      3.95633      6.58823      7.78119         0.018571      0.001755     -0.035131
      2.12032     10.90612      6.99344         0.120315     -0.012079      0.023821
      2.12032      5.14948      6.99344         0.120315      0.012079      0.023821
      9.13337     14.10987      6.19405        -0.224116     -0.117258      0.095996
      9.13337      1.94573      6.19405        -0.224116      0.117258      0.095996
      4.50810     11.53953      6.74282         0.058907      0.012562      0.014459
      4.50810      4.51607      6.74282         0.058907     -0.012562      0.014459
      1.33343      8.02780      8.27084         0.010023      0.000000      0.186862
      8.38753     10.88456      4.39403        -0.009576      0.057062      0.000647
      8.38753      5.17104      4.39403        -0.009576     -0.057062      0.000647
      1.44992     13.68049      9.09357        -0.065888      0.052543      0.081836
      1.44992      2.37511      9.09357        -0.065888     -0.052543      0.081836
      6.48393     11.38133      8.92428        -0.008802     -0.042950     -0.096891
      6.48393      4.67427      8.92428        -0.008802      0.042950     -0.096891
      1.58362     10.98749      3.90675        -0.038250     -0.096170     -0.076806
      1.58362      5.06811      3.90675        -0.038250      0.096170     -0.076806
      3.00351      8.02780      2.24588        -0.035203      0.000000     -0.030005
      4.71942      3.76402      0.44714         0.035827      0.038750     -0.005330
      4.71942     12.29158      0.44714         0.035827     -0.038750     -0.005330
      0.15914      4.12972      0.70431         0.001701      0.022311      0.070001
      0.15914     11.92588      0.70431         0.001701     -0.022311      0.070001
      0.91640      6.23514     -0.29701         0.062296      0.025078      0.004701
      0.91640      9.82046     -0.29701         0.062296     -0.025078      0.004701
      8.12161      5.81849     -0.09989        -0.090730     -0.017880      0.004559
      8.12161     10.23711     -0.09989        -0.090730      0.017880      0.004559
      3.56816      1.63042      0.69771        -0.092742     -0.150361     -0.006562
      3.56816     14.42518      0.69771        -0.092742      0.150361     -0.006562
      5.63668      2.06603      1.94751        -0.047093      0.031920      0.005152
      5.63668     13.98957      1.94751        -0.047093     -0.031920      0.005152
      9.45123      6.13067      1.93742        -0.011684      0.004170      0.065531
      9.45123      9.92493      1.93742        -0.011684     -0.004170      0.065531
      3.58101      3.20438      2.54827        -0.057009      0.076736      0.182291
      3.58101     12.85122      2.54827        -0.057009     -0.076736      0.182291
      4.60812      8.02780     10.29423         0.052936      0.000000      0.080737
      6.35579      0.00000     10.76067        -0.109879      0.000000     -0.063377
     -0.35567      0.00000     10.83991        -0.007227      0.000000     -0.054133
      1.19421      2.53534      3.05361         0.071572      0.003759      0.010723
      1.19421     13.52026      3.05361         0.071572     -0.003759      0.010723
      5.54241     13.74394      9.94658        -0.087710      0.007599      0.006792
      5.54241      2.31166      9.94658        -0.087710     -0.007599      0.006792
      0.52280     10.60948     10.00316         0.049765      0.019834     -0.088073
      0.52280      5.44612     10.00316         0.049765     -0.019834     -0.088073
      8.01128      2.74249      2.74317        -0.110460      0.028123     -0.033673
      8.01128     13.31311      2.74317        -0.110460     -0.028123     -0.033673
      5.92483      0.00000      8.10932         0.080701      0.000000      0.000556
      1.18691      8.02780      7.25219        -0.016725      0.000000     -0.145052
      0.45315      8.02780      8.73145        -0.015503      0.000000     -0.044152
      7.52090     10.52866      4.03641        -0.039542      0.007977     -0.007953
      7.52090      5.52694      4.03641        -0.039542     -0.007977     -0.007953
      8.91129     10.07324      4.54578        -0.030753      0.043940     -0.014620
      8.91129      5.98236      4.54578        -0.030753     -0.043940     -0.014620
      2.17283     14.06322      8.49658        -0.013311     -0.034495      0.090295
      2.17283      1.99238      8.49658        -0.013311      0.034495      0.090295
      0.61815     14.20478      8.94682        -0.006766      0.013586     -0.020997
      0.61815      1.85082      8.94682        -0.006766     -0.013586     -0.020997
      7.39010     11.54714      8.54318         0.012694     -0.075325      0.001945
      7.39010      4.50846      8.54318         0.012694      0.075325      0.001945
      6.22070     10.50053      8.59928        -0.000844      0.032611      0.023950
      6.22070      5.55507      8.59928        -0.000844     -0.032611      0.023950
      1.48471     10.09824      4.31067        -0.007753     -0.021022      0.010305
      1.48471      5.95736      4.31067        -0.007753      0.021022      0.010305
      2.06091     11.53362      4.55171         0.043677      0.038293     -0.014539
      2.06091      4.52198      4.55171         0.043677     -0.038293     -0.014539
      2.20477      8.02780      2.80525         0.001606      0.000000      0.028514
      3.79966      8.02780      2.80877         0.023018      0.000000     -0.037178
      4.51144      8.02780     11.26469         0.027934      0.000000     -0.015364
      5.57908      8.02780     10.10528        -0.111185      0.000000      0.026390
      4.95899      0.00000      8.31168         0.247316      0.000000     -0.079908
     -0.52850      0.00000     11.79486         0.003019      0.000000     -0.010611
      6.56624      0.00000     11.70235        -0.057440      0.000000      0.137000
      0.61323      0.00000     10.74024        -0.038369      0.000000     -0.074174
      2.17302      2.77813      2.76111         0.035536     -0.056437      0.049275
      2.17302     13.27747      2.76111         0.035536      0.056437      0.049275
      0.90858      1.81837      2.43747         0.020313      0.049209      0.041529
      0.90858     14.23723      2.43747         0.020313     -0.049209      0.041529
      5.93715     13.07416     10.52763        -0.003191     -0.028194      0.041749
      5.93715      2.98144     10.52763        -0.003191      0.028194      0.041749
      5.77014     14.66970     10.32447        -0.018934     -0.044640      0.061488
      5.77014      1.38590     10.32447        -0.018934      0.044640      0.061488
     -0.09722      9.81935      9.99109        -0.015854      0.005712      0.007000
     -0.09722      6.23625      9.99109        -0.015854     -0.005712      0.007000
      1.11721     10.49020     10.76439        -0.055525      0.031126     -0.004469
      1.11721      5.56540     10.76439        -0.055525     -0.031126     -0.004469
      8.40988      1.86055      2.53574        -0.049245      0.021512      0.031576
      8.40988     14.19505      2.53574        -0.049245     -0.021512      0.031576
      7.15143      2.69350      2.20858        -0.026352     -0.018006      0.008207
      7.15143     13.36210      2.20858        -0.026352      0.018006      0.008207
      7.58719      0.00000      5.50813         0.200261      0.000000     -0.042950
      5.92624      0.00000      7.12574         0.088899      0.000000     -0.040389
 -----------------------------------------------------------------------------------
    total drift:                                0.003336      0.000000     -0.089903


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.4196728640 eV

  energy  without entropy=     -671.3934831542  energy(sigma->0) =     -671.40657801
 
 d Force = 0.3486130E-01[ 0.223E-01, 0.475E-01]  d Energy = 0.3509814E-01-0.237E-03
 d Force = 0.4918485E+00[ 0.671E+00, 0.313E+00]  d Ewald  = 0.4920246E+00-0.176E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------


 Conjugate gradient step on ions:
 trial-energy change:   -0.035098  1 .order   -0.034861   -0.047453   -0.022269
  (g-gl).g = 0.158E+00      g.g   = 0.161E+00  gl.gl    = 0.166E+00
 g(Force)  = 0.161E+00   g(Stress)= 0.000E+00 ortho     =-0.909E-03
 gamma     =   0.95278
 trial     =   0.29697
 opt step  =   0.55958  (harmonic =   0.55958) maximal distance =0.03320203
 next E    =  -671.429282   (d E  =  -0.04471)


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.6857390E-02  (-0.1120343E+01)
 number of electron     559.9999817 magnetization 
 augmentation part       34.6124045 magnetization 

  free energy =  -0.663217489775E+03  energy without entropy=  -0.663178484432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8809188E-01  (-0.1265044E+00)
 number of electron     559.9999816 magnetization 
 augmentation part       34.7421300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5055
  0.5055

  free energy =  -0.663305581654E+03  energy without entropy=  -0.663301593852E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   3)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5534967E-01  (-0.6716310E-02)
 number of electron     559.9999817 magnetization 
 augmentation part       34.6587957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4298
  0.4298  0.4298

  free energy =  -0.663250231988E+03  energy without entropy=  -0.663223478805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   4)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.9327274E-02  (-0.7584408E-02)
 number of electron     559.9999817 magnetization 
 augmentation part       34.7015026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6091
  0.7970  0.7970  0.2332

  free energy =  -0.663240904714E+03  energy without entropy=  -0.663229061545E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   5)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1987805E-01  (-0.1610985E-01)
 number of electron     559.9999817 magnetization 
 augmentation part       34.5384596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5207
  1.0987  0.3947  0.3947  0.1949

  free energy =  -0.663260782761E+03  energy without entropy=  -0.663216497904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   6)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) : 0.2377778E-01  (-0.2041396E-01)
 number of electron     559.9999817 magnetization 
 augmentation part       34.6880273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7478
  1.8553  0.8989  0.4091  0.4091  0.1668

  free energy =  -0.663237004982E+03  energy without entropy=  -0.663220322274E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   7)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) : 0.1726377E-02  (-0.3512304E-03)
 number of electron     559.9999817 magnetization 
 augmentation part       34.6717272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8802
  2.4753  0.9674  0.8574  0.4068  0.4068  0.1677

  free energy =  -0.663235278605E+03  energy without entropy=  -0.663212086982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   8)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.7874659E-03  (-0.1435115E-03)
 number of electron     559.9999817 magnetization 
 augmentation part       34.6717272 magnetization 

  free energy =  -0.663234491139E+03  energy without entropy=  -0.663205091410E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1045  1.0714  0.9698  0.9406  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -37.1173       2 -39.1008       3 -38.2017       4 -38.2017       5 -39.2567
       6 -37.6748       7 -36.8237       8 -36.8237       9 -41.5221      10 -41.5221
      11 -44.7504      12 -44.7504      13 -44.2562      14 -45.0754      15 -44.3022
      16 -44.3022      17 -99.8174      18 -99.8174      19-100.0981      20-100.0981
      21 -95.7195      22 -95.7195      23 -95.8255      24 -95.8255      25 -97.2483
      26 -98.4946      27 -97.8964      28 -97.8964      29 -99.1280      30 -96.0174
      31 -95.8404      32 -95.8404      33 -79.5735      34 -79.5735      35 -79.6143
      36 -79.6143      37 -79.5193      38 -79.5193      39 -79.5676      40 -79.5676
      41 -80.0052      42 -80.0052      43 -79.6949      44 -79.6949      45 -79.0176
      46 -79.0176      47 -79.5527      48 -79.5527      49 -80.1351      50 -78.0352
      51 -78.0352      52 -79.9618      53 -79.9618      54 -80.2664      55 -80.2664
      56 -78.4964      57 -78.4964      58 -77.8340      59 -75.2442      60 -75.2442
      61 -75.5127      62 -75.5127      63 -75.2648      64 -75.2648      65 -75.2852
      66 -75.2852      67 -75.4178      68 -75.4178      69 -75.5491      70 -75.5491
      71 -75.6067      72 -75.6067      73 -75.7567      74 -75.7567      75 -81.7762
      76 -79.1279      77 -81.1883      78 -77.1827      79 -77.1827      80 -80.0673
      81 -80.0673      82 -81.1067      83 -81.1067      84 -77.2669      85 -77.2669
      86 -80.1868      87 -42.5504      88 -43.5264      89 -41.1222      90 -41.1222
      91 -41.9943      92 -41.9943      93 -42.8854      94 -42.8854      95 -43.4048
      96 -43.4048      97 -43.4775      98 -43.4775      99 -44.1723     100 -44.1723
     101 -42.1059     102 -42.1059     103 -42.4467     104 -42.4467     105 -41.7755
     106 -41.8329     107 -45.4230     108 -45.0182     109 -43.6286     110 -45.1869
     111 -43.9239     112 -45.0005     113 -39.4835     114 -39.4835     115 -40.9567
     116 -40.9567     117 -44.1969     118 -44.1969     119 -42.7320     120 -42.7320
     121 -43.9053     122 -43.9053     123 -45.0032     124 -45.0032     125 -40.8385
     126 -40.8385     127 -40.1051     128 -40.1051     129 -42.6765     130 -43.6087
 
 
 
 E-fermi :  -1.6009     XC(G=0):  -4.1873     alpha+bet : -3.1975

 Fermi energy:        -1.6008545341

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9528      2.00000
      2     -31.8421      2.00000
      3     -30.9352      2.00000
      4     -30.9352      2.00000
      5     -30.3960      2.00000
      6     -29.8334      2.00000
      7     -29.5715      2.00000
      8     -29.5698      2.00000
      9     -28.5954      2.00000
     10     -28.5886      2.00000
     11     -28.1608      2.00000
     12     -28.1528      2.00000
     13     -26.2806      2.00000
     14     -25.8682      2.00000
     15     -25.6187      2.00000
     16     -25.6118      2.00000
     17     -24.9864      2.00000
     18     -24.9680      2.00000
     19     -24.8869      2.00000
     20     -24.6729      2.00000
     21     -24.6318      2.00000
     22     -24.6245      2.00000
     23     -24.6082      2.00000
     24     -24.5814      2.00000
     25     -24.5413      2.00000
     26     -24.5247      2.00000
     27     -24.4244      2.00000
     28     -24.4163      2.00000
     29     -24.1836      2.00000
     30     -24.1812      2.00000
     31     -24.1077      2.00000
     32     -24.1068      2.00000
     33     -24.0941      2.00000
     34     -24.0923      2.00000
     35     -24.0748      2.00000
     36     -24.0747      2.00000
     37     -23.9823      2.00000
     38     -23.9793      2.00000
     39     -23.8476      2.00000
     40     -23.8072      2.00000
     41     -23.2050      2.00000
     42     -23.2031      2.00000
     43     -23.1721      2.00000
     44     -22.6589      2.00000
     45     -22.6585      2.00000
     46     -22.5561      2.00000
     47     -21.9092      2.00000
     48     -21.9035      2.00000
     49     -21.6718      2.00000
     50     -21.6710      2.00000
     51     -20.1237      2.00000
     52     -20.1162      2.00000
     53     -20.1143      2.00000
     54     -20.1076      2.00000
     55     -20.0209      2.00000
     56     -20.0195      2.00000
     57     -20.0082      2.00000
     58     -20.0066      2.00000
     59     -19.8583      2.00000
     60     -19.8558      2.00000
     61     -19.6385      2.00000
     62     -19.6320      2.00000
     63     -19.2464      2.00000
     64     -18.0131      2.00000
     65     -17.6668      2.00000
     66     -17.4889      2.00000
     67     -16.8077      2.00000
     68     -15.7799      2.00000
     69     -15.7749      2.00000
     70     -15.6619      2.00000
     71     -15.4944      2.00000
     72     -15.4222      2.00000
     73     -15.3931      2.00000
     74     -15.2550      2.00000
     75     -15.0875      2.00000
     76     -15.0781      2.00000
     77     -14.5640      2.00000
     78     -14.5344      2.00000
     79     -14.4404      2.00000
     80     -14.4345      2.00000
     81     -14.4076      2.00000
     82     -14.4003      2.00000
     83     -14.2707      2.00000
     84     -14.1787      2.00000
     85     -14.0911      2.00000
     86     -14.0553      2.00000
     87     -13.9761      2.00000
     88     -13.9583      2.00000
     89     -13.9070      2.00000
     90     -13.8901      2.00000
     91     -13.7378      2.00000
     92     -13.4908      2.00000
     93     -13.3968      2.00000
     94     -13.3801      2.00000
     95     -13.3302      2.00000
     96     -13.2763      2.00000
     97     -13.1757      2.00000
     98     -13.1708      2.00000
     99     -13.1226      2.00000
    100     -13.0874      2.00000
    101     -13.0283      2.00000
    102     -13.0271      2.00000
    103     -13.0112      2.00000
    104     -12.9257      2.00000
    105     -12.8480      2.00000
    106     -12.7858      2.00000
    107     -12.5780      2.00000
    108     -12.5570      2.00000
    109     -12.5066      2.00000
    110     -12.2531      2.00000
    111     -12.0435      2.00000
    112     -11.9482      2.00000
    113     -11.7541      2.00000
    114     -11.6832      2.00000
    115     -11.6790      2.00000
    116     -11.6020      2.00000
    117     -11.5259      2.00000
    118     -11.4739      2.00000
    119     -11.3509      2.00000
    120     -11.3261      2.00000
    121     -11.3226      2.00000
    122     -11.1941      2.00000
    123     -11.1393      2.00000
    124     -10.8212      2.00000
    125     -10.7985      2.00000
    126     -10.7761      2.00000
    127     -10.6929      2.00000
    128     -10.6327      2.00000
    129     -10.5829      2.00000
    130     -10.5332      2.00000
    131     -10.4720      2.00000
    132     -10.3953      2.00000
    133     -10.3127      2.00000
    134     -10.3042      2.00000
    135     -10.1676      2.00000
    136     -10.1379      2.00000
    137     -10.1275      2.00000
    138      -9.7892      2.00000
    139      -9.7378      2.00000
    140      -9.6517      2.00000
    141      -9.6229      2.00000
    142      -9.5610      2.00000
    143      -9.5534      2.00000
    144      -9.5047      2.00000
    145      -9.4013      2.00000
    146      -9.3774      2.00000
    147      -9.2673      2.00000
    148      -9.2567      2.00000
    149      -9.1305      2.00000
    150      -9.0759      2.00000
    151      -9.0695      2.00000
    152      -8.8126      2.00000
    153      -8.6976      2.00000
    154      -8.6301      2.00000
    155      -8.6228      2.00000
    156      -8.5452      2.00000
    157      -8.4052      2.00000
    158      -8.3955      2.00000
    159      -8.2786      2.00000
    160      -8.2392      2.00000
    161      -8.2208      2.00000
    162      -8.1057      2.00000
    163      -8.0887      2.00000
    164      -8.0451      2.00000
    165      -7.9949      2.00000
    166      -7.9850      2.00000
    167      -7.9206      2.00000
    168      -7.9101      2.00000
    169      -7.8975      2.00000
    170      -7.8634      2.00000
    171      -7.8108      2.00000
    172      -7.8026      2.00000
    173      -7.7534      2.00000
    174      -7.7044      2.00000
    175      -7.6830      2.00000
    176      -7.6198      2.00000
    177      -7.5088      2.00000
    178      -7.4985      2.00000
    179      -7.4696      2.00000
    180      -7.3615      2.00000
    181      -7.3306      2.00000
    182      -7.2567      2.00000
    183      -7.2359      2.00000
    184      -7.1912      2.00000
    185      -7.1747      2.00000
    186      -7.1559      2.00000
    187      -7.1118      2.00000
    188      -7.0719      2.00000
    189      -7.0340      2.00000
    190      -6.9988      2.00000
    191      -6.9883      2.00000
    192      -6.9721      2.00000
    193      -6.9419      2.00000
    194      -6.9194      2.00000
    195      -6.8983      2.00000
    196      -6.7912      2.00000
    197      -6.7669      2.00000
    198      -6.7030      2.00000
    199      -6.6548      2.00000
    200      -6.6427      2.00000
    201      -6.5900      2.00000
    202      -6.5309      2.00000
    203      -6.5098      2.00000
    204      -6.4278      2.00000
    205      -6.3968      2.00000
    206      -6.3546      2.00000
    207      -6.3398      2.00000
    208      -6.2938      2.00000
    209      -6.2856      2.00000
    210      -6.2633      2.00000
    211      -6.2421      2.00000
    212      -6.1988      2.00000
    213      -6.1697      2.00000
    214      -6.1189      2.00000
    215      -6.1084      2.00000
    216      -6.0664      2.00000
    217      -6.0032      2.00000
    218      -5.9655      2.00000
    219      -5.9085      2.00000
    220      -5.8656      2.00000
    221      -5.7647      2.00000
    222      -5.7395      2.00000
    223      -5.6981      2.00000
    224      -5.6718      2.00000
    225      -5.5748      2.00000
    226      -5.5339      2.00000
    227      -5.5293      2.00000
    228      -5.5059      2.00000
    229      -5.2118      2.00000
    230      -5.1725      2.00000
    231      -5.1153      2.00000
    232      -4.9632      2.00000
    233      -4.9371      2.00000
    234      -4.8746      2.00000
    235      -4.8595      2.00000
    236      -4.8472      2.00000
    237      -4.7011      2.00000
    238      -4.5531      2.00000
    239      -4.4890      2.00000
    240      -4.4099      2.00000
    241      -4.4094      2.00000
    242      -4.1906      2.00000
    243      -4.1436      2.00000
    244      -4.1417      2.00000
    245      -4.0898      2.00000
    246      -4.0803      2.00000
    247      -4.0013      2.00000
    248      -3.8913      2.00000
    249      -3.8904      2.00000
    250      -3.8704      2.00000
    251      -3.8406      2.00000
    252      -3.8335      2.00000
    253      -3.7696      2.00000
    254      -3.7394      2.00000
    255      -3.7234      2.00000
    256      -3.6829      2.00000
    257      -3.6771      2.00000
    258      -3.6703      2.00000
    259      -3.6399      2.00000
    260      -3.6026      2.00000
    261      -3.5791      2.00000
    262      -3.5444      2.00000
    263      -3.5388      2.00000
    264      -3.5299      2.00000
    265      -3.5132      2.00000
    266      -3.4710      2.00000
    267      -3.3598      2.00000
    268      -3.2499      2.00000
    269      -2.1696      2.00000
    270      -2.1400      2.00000
    271      -2.1031      2.00000
    272      -2.0809      2.00000
    273      -1.9599      2.00000
    274      -1.9408      2.00000
    275      -1.8152      2.00000
    276      -1.7846      2.00000
    277      -1.7810      2.00000
    278      -1.6877      1.98599
    279      -1.6814      1.97722
    280      -1.6411      1.74500
    281      -1.5799      0.55395
    282      -0.8290      0.00000
    283      -0.2051      0.00000
    284       0.1702      0.00000
    285       0.2208      0.00000
    286       0.5710      0.00000
    287       0.6904      0.00000
    288       0.7279      0.00000
    289       0.8796      0.00000
    290       1.1350      0.00000
    291       1.2094      0.00000
    292       1.4483      0.00000
    293       1.6226      0.00000
    294       1.6381      0.00000
    295       1.7489      0.00000
    296       1.8313      0.00000
    297       1.9609      0.00000
    298       2.0024      0.00000
    299       2.0685      0.00000
    300       2.2265      0.00000
    301       2.2998      0.00000
    302       2.3627      0.00000
    303       2.3670      0.00000
    304       2.4222      0.00000
    305       2.4782      0.00000
    306       2.5449      0.00000
    307       2.5585      0.00000
    308       2.5969      0.00000
    309       2.6850      0.00000
    310       2.7653      0.00000
    311       2.7777      0.00000
    312       2.8340      0.00000
    313       2.9279      0.00000
    314       2.9482      0.00000
    315       2.9806      0.00000
    316       3.0195      0.00000
    317       3.0353      0.00000
    318       3.0712      0.00000
    319       3.0905      0.00000
    320       3.1002      0.00000
    321       3.1947      0.00000
    322       3.2111      0.00000
    323       3.2612      0.00000
    324       3.3109      0.00000
    325       3.3131      0.00000
    326       3.3445      0.00000
    327       3.3867      0.00000
    328       3.4365      0.00000
    329       3.4882      0.00000
    330       3.5167      0.00000
    331       3.5498      0.00000
    332       3.5969      0.00000
    333       3.6243      0.00000
    334       3.6532      0.00000
    335       3.6585      0.00000
    336       3.7559      0.00000
    337       3.7623      0.00000
    338       3.8256      0.00000
    339       3.8328      0.00000
    340       3.8668      0.00000
    341       3.9040      0.00000
    342       3.9191      0.00000
    343       3.9574      0.00000
    344       3.9906      0.00000
    345       4.0135      0.00000
    346       4.0544      0.00000
    347       4.0902      0.00000
    348       4.1245      0.00000
    349       4.1678      0.00000
    350       4.2170      0.00000
    351       4.2186      0.00000
    352       4.2553      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -31.9528      2.00000
      2     -31.8421      2.00000
      3     -30.9352      2.00000
      4     -30.9352      2.00000
      5     -30.3960      2.00000
      6     -29.8334      2.00000
      7     -29.5715      2.00000
      8     -29.5698      2.00000
      9     -28.5954      2.00000
     10     -28.5885      2.00000
     11     -28.1609      2.00000
     12     -28.1529      2.00000
     13     -26.2806      2.00000
     14     -25.8682      2.00000
     15     -25.6188      2.00000
     16     -25.6118      2.00000
     17     -24.9867      2.00000
     18     -24.9684      2.00000
     19     -24.8872      2.00000
     20     -24.6714      2.00000
     21     -24.6306      2.00000
     22     -24.6275      2.00000
     23     -24.6097      2.00000
     24     -24.5798      2.00000
     25     -24.5405      2.00000
     26     -24.5241      2.00000
     27     -24.4235      2.00000
     28     -24.4151      2.00000
     29     -24.1834      2.00000
     30     -24.1810      2.00000
     31     -24.1077      2.00000
     32     -24.1067      2.00000
     33     -24.1001      2.00000
     34     -24.0984      2.00000
     35     -24.0683      2.00000
     36     -24.0682      2.00000
     37     -23.9841      2.00000
     38     -23.9810      2.00000
     39     -23.8473      2.00000
     40     -23.8070      2.00000
     41     -23.2050      2.00000
     42     -23.2032      2.00000
     43     -23.1721      2.00000
     44     -22.6589      2.00000
     45     -22.6584      2.00000
     46     -22.5560      2.00000
     47     -21.9279      2.00000
     48     -21.9221      2.00000
     49     -21.6496      2.00000
     50     -21.6489      2.00000
     51     -20.1234      2.00000
     52     -20.1162      2.00000
     53     -20.1139      2.00000
     54     -20.1078      2.00000
     55     -20.0172      2.00000
     56     -20.0158      2.00000
     57     -20.0091      2.00000
     58     -20.0076      2.00000
     59     -19.8664      2.00000
     60     -19.8635      2.00000
     61     -19.6385      2.00000
     62     -19.6320      2.00000
     63     -19.2465      2.00000
     64     -18.0130      2.00000
     65     -17.6679      2.00000
     66     -17.4898      2.00000
     67     -16.8075      2.00000
     68     -15.7796      2.00000
     69     -15.7755      2.00000
     70     -15.6618      2.00000
     71     -15.4942      2.00000
     72     -15.4227      2.00000
     73     -15.3933      2.00000
     74     -15.2550      2.00000
     75     -15.0874      2.00000
     76     -15.0768      2.00000
     77     -14.5565      2.00000
     78     -14.5303      2.00000
     79     -14.4384      2.00000
     80     -14.4327      2.00000
     81     -14.4084      2.00000
     82     -14.4017      2.00000
     83     -14.2721      2.00000
     84     -14.1758      2.00000
     85     -14.0702      2.00000
     86     -14.0627      2.00000
     87     -13.9972      2.00000
     88     -13.9581      2.00000
     89     -13.9069      2.00000
     90     -13.8904      2.00000
     91     -13.7389      2.00000
     92     -13.4924      2.00000
     93     -13.3975      2.00000
     94     -13.3806      2.00000
     95     -13.3305      2.00000
     96     -13.2757      2.00000
     97     -13.1753      2.00000
     98     -13.1708      2.00000
     99     -13.1231      2.00000
    100     -13.0872      2.00000
    101     -13.0282      2.00000
    102     -13.0274      2.00000
    103     -13.0103      2.00000
    104     -12.9181      2.00000
    105     -12.8302      2.00000
    106     -12.7714      2.00000
    107     -12.5755      2.00000
    108     -12.5493      2.00000
    109     -12.5336      2.00000
    110     -12.2749      2.00000
    111     -12.0332      2.00000
    112     -11.9736      2.00000
    113     -11.7626      2.00000
    114     -11.7106      2.00000
    115     -11.7045      2.00000
    116     -11.6006      2.00000
    117     -11.5036      2.00000
    118     -11.4615      2.00000
    119     -11.3549      2.00000
    120     -11.3170      2.00000
    121     -11.3105      2.00000
    122     -11.1858      2.00000
    123     -11.1361      2.00000
    124     -10.8319      2.00000
    125     -10.8116      2.00000
    126     -10.7878      2.00000
    127     -10.6861      2.00000
    128     -10.6253      2.00000
    129     -10.5708      2.00000
    130     -10.3951      2.00000
    131     -10.3661      2.00000
    132     -10.3611      2.00000
    133     -10.2621      2.00000
    134     -10.2591      2.00000
    135     -10.1635      2.00000
    136     -10.1456      2.00000
    137     -10.1377      2.00000
    138      -9.9802      2.00000
    139      -9.8405      2.00000
    140      -9.7899      2.00000
    141      -9.7296      2.00000
    142      -9.6457      2.00000
    143      -9.6191      2.00000
    144      -9.6141      2.00000
    145      -9.5325      2.00000
    146      -9.4246      2.00000
    147      -9.2521      2.00000
    148      -8.9939      2.00000
    149      -8.9846      2.00000
    150      -8.8748      2.00000
    151      -8.8643      2.00000
    152      -8.8208      2.00000
    153      -8.7824      2.00000
    154      -8.6104      2.00000
    155      -8.5488      2.00000
    156      -8.4980      2.00000
    157      -8.4143      2.00000
    158      -8.3769      2.00000
    159      -8.3428      2.00000
    160      -8.2466      2.00000
    161      -8.1814      2.00000
    162      -8.1726      2.00000
    163      -8.1393      2.00000
    164      -8.0952      2.00000
    165      -8.0606      2.00000
    166      -8.0301      2.00000
    167      -7.9450      2.00000
    168      -7.9375      2.00000
    169      -7.8573      2.00000
    170      -7.8540      2.00000
    171      -7.8425      2.00000
    172      -7.7540      2.00000
    173      -7.7500      2.00000
    174      -7.6629      2.00000
    175      -7.6522      2.00000
    176      -7.6267      2.00000
    177      -7.5313      2.00000
    178      -7.4393      2.00000
    179      -7.4389      2.00000
    180      -7.3848      2.00000
    181      -7.3646      2.00000
    182      -7.2357      2.00000
    183      -7.2244      2.00000
    184      -7.1900      2.00000
    185      -7.1828      2.00000
    186      -7.1400      2.00000
    187      -7.1285      2.00000
    188      -7.0998      2.00000
    189      -7.0474      2.00000
    190      -6.9979      2.00000
    191      -6.9885      2.00000
    192      -6.9807      2.00000
    193      -6.9754      2.00000
    194      -6.9691      2.00000
    195      -6.8845      2.00000
    196      -6.7843      2.00000
    197      -6.7666      2.00000
    198      -6.7032      2.00000
    199      -6.6864      2.00000
    200      -6.6808      2.00000
    201      -6.5773      2.00000
    202      -6.5327      2.00000
    203      -6.5115      2.00000
    204      -6.3785      2.00000
    205      -6.3597      2.00000
    206      -6.3428      2.00000
    207      -6.3245      2.00000
    208      -6.3110      2.00000
    209      -6.2727      2.00000
    210      -6.2717      2.00000
    211      -6.2388      2.00000
    212      -6.1955      2.00000
    213      -6.1463      2.00000
    214      -6.1108      2.00000
    215      -6.0888      2.00000
    216      -6.0841      2.00000
    217      -6.0006      2.00000
    218      -5.9634      2.00000
    219      -5.8697      2.00000
    220      -5.8574      2.00000
    221      -5.7834      2.00000
    222      -5.7530      2.00000
    223      -5.7159      2.00000
    224      -5.6715      2.00000
    225      -5.5733      2.00000
    226      -5.5403      2.00000
    227      -5.5029      2.00000
    228      -5.4856      2.00000
    229      -5.2180      2.00000
    230      -5.1711      2.00000
    231      -5.1140      2.00000
    232      -4.9678      2.00000
    233      -4.9351      2.00000
    234      -4.8697      2.00000
    235      -4.8589      2.00000
    236      -4.8422      2.00000
    237      -4.7153      2.00000
    238      -4.5698      2.00000
    239      -4.5339      2.00000
    240      -4.4533      2.00000
    241      -4.4089      2.00000
    242      -4.1884      2.00000
    243      -4.1730      2.00000
    244      -4.1052      2.00000
    245      -4.0574      2.00000
    246      -4.0463      2.00000
    247      -4.0010      2.00000
    248      -3.9284      2.00000
    249      -3.9197      2.00000
    250      -3.8806      2.00000
    251      -3.8238      2.00000
    252      -3.7969      2.00000
    253      -3.7857      2.00000
    254      -3.7510      2.00000
    255      -3.7351      2.00000
    256      -3.7144      2.00000
    257      -3.6806      2.00000
    258      -3.6470      2.00000
    259      -3.6408      2.00000
    260      -3.6031      2.00000
    261      -3.5927      2.00000
    262      -3.5684      2.00000
    263      -3.5457      2.00000
    264      -3.5285      2.00000
    265      -3.5131      2.00000
    266      -3.4706      2.00000
    267      -3.3637      2.00000
    268      -3.2510      2.00000
    269      -2.1656      2.00000
    270      -2.1304      2.00000
    271      -2.0936      2.00000
    272      -2.0844      2.00000
    273      -1.9485      2.00000
    274      -1.9268      2.00000
    275      -1.8156      2.00000
    276      -1.7946      2.00000
    277      -1.7815      2.00000
    278      -1.6873      1.98555
    279      -1.6840      1.98137
    280      -1.6434      1.77093
    281      -1.3365      0.00000
    282      -0.7482      0.00000
    283      -0.3861      0.00000
    284      -0.0499      0.00000
    285       0.0904      0.00000
    286       0.4330      0.00000
    287       0.6515      0.00000
    288       0.9043      0.00000
    289       1.0127      0.00000
    290       1.2992      0.00000
    291       1.3507      0.00000
    292       1.4141      0.00000
    293       1.6067      0.00000
    294       1.6360      0.00000
    295       1.7763      0.00000
    296       1.7772      0.00000
    297       1.9491      0.00000
    298       2.0080      0.00000
    299       2.1627      0.00000
    300       2.2400      0.00000
    301       2.2734      0.00000
    302       2.4048      0.00000
    303       2.4052      0.00000
    304       2.4754      0.00000
    305       2.4839      0.00000
    306       2.6098      0.00000
    307       2.6709      0.00000
    308       2.7078      0.00000
    309       2.7128      0.00000
    310       2.7531      0.00000
    311       2.7880      0.00000
    312       2.7903      0.00000
    313       2.8853      0.00000
    314       2.9182      0.00000
    315       3.0015      0.00000
    316       3.0154      0.00000
    317       3.0593      0.00000
    318       3.0902      0.00000
    319       3.1392      0.00000
    320       3.1425      0.00000
    321       3.1832      0.00000
    322       3.2086      0.00000
    323       3.2216      0.00000
    324       3.2629      0.00000
    325       3.3201      0.00000
    326       3.3793      0.00000
    327       3.3937      0.00000
    328       3.4002      0.00000
    329       3.4344      0.00000
    330       3.4809      0.00000
    331       3.5744      0.00000
    332       3.5848      0.00000
    333       3.6033      0.00000
    334       3.6142      0.00000
    335       3.6404      0.00000
    336       3.6636      0.00000
    337       3.7001      0.00000
    338       3.7379      0.00000
    339       3.7929      0.00000
    340       3.8705      0.00000
    341       3.8724      0.00000
    342       3.8830      0.00000
    343       3.9076      0.00000
    344       3.9675      0.00000
    345       3.9872      0.00000
    346       4.0039      0.00000
    347       4.0494      0.00000
    348       4.1055      0.00000
    349       4.1119      0.00000
    350       4.1391      0.00000
    351       4.1518      0.00000
    352       4.2868      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.656  -0.246  -0.000  -0.002   0.004  -0.000  -0.002   0.004
 -0.246  -1.897  -0.000  -0.002   0.006  -0.000  -0.002   0.006
 -0.000  -0.000 -17.205   0.000  -0.000 -16.943   0.000  -0.000
 -0.002  -0.002   0.000 -17.218  -0.004   0.000 -16.955  -0.003
  0.004   0.006  -0.000  -0.004 -17.220  -0.000  -0.003 -16.957
 -0.000  -0.000 -16.943   0.000  -0.000 -16.677   0.000  -0.000
 -0.002  -0.002   0.000 -16.955  -0.003   0.000 -16.689  -0.003
  0.004   0.006  -0.000  -0.003 -16.957  -0.000  -0.003 -16.691
 -0.000  -0.000   0.005   0.000  -0.000   0.005   0.000  -0.000
  0.000   0.000  -0.002  -0.000   0.000  -0.002  -0.000   0.000
 -0.002  -0.001   0.000  -0.003  -0.003   0.000  -0.003  -0.003
 -0.003  -0.001   0.000   0.005  -0.001   0.000   0.005  -0.001
 -0.006  -0.001   0.000   0.000   0.005   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  2.000  -0.006   0.000  -0.033   0.086   0.000   0.034  -0.087   0.000   0.000   0.002   0.002   0.004
 -0.006   0.205   0.000   0.052  -0.236   0.000  -0.034   0.184   0.000   0.000  -0.009  -0.010  -0.012
  0.000   0.000   3.824   0.000   0.000  -1.727   0.000   0.000  -0.079   0.051   0.000   0.000   0.000
 -0.033   0.052   0.000   2.832  -0.353   0.000  -0.884   0.308   0.000   0.000   0.008  -0.025  -0.040
  0.086  -0.236   0.000  -0.353   2.777   0.000   0.308  -0.851   0.000   0.000   0.036  -0.024  -0.008
  0.000   0.000  -1.727   0.000   0.000   1.645   0.000   0.000   0.063  -0.042   0.000   0.000   0.000
  0.034  -0.034   0.000  -0.884   0.308   0.000   0.946  -0.264   0.000   0.000  -0.003   0.015   0.035
 -0.087   0.184   0.000   0.308  -0.851   0.000  -0.264   0.932   0.000   0.000  -0.028   0.023  -0.001
  0.000   0.000  -0.079   0.000   0.000   0.063   0.000   0.000   0.008  -0.002   0.000   0.000   0.000
  0.000   0.000   0.051   0.000   0.000  -0.042   0.000   0.000  -0.002   0.010   0.000   0.000   0.000
  0.002  -0.009   0.000   0.008   0.036   0.000  -0.003  -0.028   0.000   0.000   0.002  -0.001   0.000
  0.002  -0.010   0.000  -0.025  -0.024   0.000   0.015   0.023   0.000   0.000  -0.001   0.004   0.001
  0.004  -0.012   0.000  -0.040  -0.008   0.000   0.035  -0.001   0.000   0.000   0.000   0.001   0.004


------------------------ aborting loop because EDIFF is reached ----------------------------------------



  Number of pair interactions contributing to vdW energy: 1196611
  Edisp (eV):   -8.19557

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   468.64792   468.64792   468.64792
  Ewald   88990.01690 88393.43190-99717.63484     0.00000    -0.00000   428.52586
  Hartree 98202.83910 98176.29471-86308.13211    -0.00000    -0.00000   265.80973
  E(xc)   -2501.78144 -2505.41611 -2507.25530     0.00000    -0.00000     0.88995
  Local  ************************178293.33768    -0.00000    -0.00000  -642.40800
  n-local  -661.91493  -678.71695  -683.04086     0.00000    -0.00000    -2.98590
  augment   151.65620   159.87979   160.68630     0.00000    -0.00000    -2.52760
  Kinetic 10096.74430 10294.19644 10295.61898     0.00000    -0.00000   -49.71248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -8.26934    -8.01617    -6.65697     0.00000    -0.00000     0.16187
  -------------------------------------------------------------------------------------
  Total      -9.24873     7.20170    -4.42920     0.00000     0.00000    -2.24659
  in kB      -4.02174     3.13160    -1.92600     0.00000     0.00000    -0.97691
  external pressure =       -0.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      700.00
  volume of cell :     3684.50
      direct lattice vectors                 reciprocal lattice vectors
     9.601830000  0.000000000  0.000000000     0.104146814  0.000000000  0.000000000
     0.000000000 16.055600000  0.000000000     0.000000000  0.062283565  0.000000000
     0.000000000  0.000000000 23.900000000     0.000000000  0.000000000  0.041841004

  length of vectors
     9.601830000 16.055600000 23.900000000     0.104146814  0.062283565  0.041841004


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.215E+03 -.582E-11 0.811E+03   -.213E+03 0.221E-11 -.812E+03   -.220E+01 0.000E+00 0.796E+00   0.218E-01 0.111E-11 -.290E-01
   -.136E+03 -.453E-11 -.379E+02   0.138E+03 0.385E-12 0.352E+02   -.137E+01 0.000E+00 0.267E+01   -.321E-03 0.861E-12 -.460E-02
   0.432E+01 0.678E+01 0.116E+03   -.511E+01 -.717E+01 -.120E+03   0.720E+00 0.380E+00 0.406E+01   0.185E-01 -.308E-01 0.840E-02
   0.432E+01 -.678E+01 0.116E+03   -.511E+01 0.717E+01 -.120E+03   0.720E+00 -.380E+00 0.406E+01   0.185E-01 0.308E-01 0.840E-02
   -.118E+03 0.283E-13 0.924E+02   0.117E+03 0.564E-12 -.948E+02   0.115E+01 0.000E+00 0.234E+01   0.483E-03 -.190E-11 -.948E-02
   0.139E+03 0.538E-12 0.125E+04   -.136E+03 -.148E-12 -.125E+04   -.333E+01 0.000E+00 -.388E+01   -.253E-01 0.443E-13 -.306E-01
   -.144E+03 -.112E+03 0.974E+03   0.143E+03 0.111E+03 -.975E+03   0.191E+00 0.100E+01 0.662E+00   -.392E-01 0.346E-01 -.171E-01
   -.144E+03 0.112E+03 0.974E+03   0.143E+03 -.111E+03 -.975E+03   0.191E+00 -.100E+01 0.662E+00   -.392E-01 -.346E-01 -.171E-01
   0.172E+02 -.149E+02 0.954E+02   -.172E+02 0.149E+02 -.974E+02   -.286E-01 -.211E-01 0.193E+01   -.311E-03 -.861E-02 -.818E-02
   0.172E+02 0.149E+02 0.954E+02   -.172E+02 -.149E+02 -.974E+02   -.286E-01 0.211E-01 0.193E+01   -.311E-03 0.861E-02 -.818E-02
   0.126E+02 0.213E+02 -.186E+03   -.130E+02 -.203E+02 0.186E+03   0.509E+00 -.103E+01 0.191E+00   -.144E-02 -.470E-02 0.272E-04
   0.126E+02 -.213E+02 -.186E+03   -.130E+02 0.203E+02 0.186E+03   0.509E+00 0.103E+01 0.191E+00   -.144E-02 0.470E-02 0.272E-04
   -.114E+02 -.504E-12 -.231E+03   0.109E+02 -.186E-12 0.231E+03   0.824E+00 0.000E+00 0.212E+00   0.469E-02 -.312E-12 0.937E-03
   0.866E+01 -.434E-13 -.243E+03   -.816E+01 -.982E-13 0.240E+03   -.472E+00 0.000E+00 0.331E+01   -.119E-02 0.641E-13 -.815E-03
   0.203E+02 -.592E+01 -.161E+03   -.197E+02 0.628E+01 0.160E+03   -.807E+00 -.389E+00 0.417E+00   0.412E-03 -.618E-02 -.154E-02
   0.203E+02 0.592E+01 -.161E+03   -.197E+02 -.628E+01 0.160E+03   -.807E+00 0.389E+00 0.417E+00   0.412E-03 0.618E-02 -.154E-02
   -.288E+02 0.549E+02 -.291E+03   0.310E+02 -.521E+02 0.286E+03   -.227E+01 -.279E+01 0.539E+01   0.101E-01 -.955E-02 -.555E-03
   -.288E+02 -.549E+02 -.291E+03   0.310E+02 0.521E+02 0.286E+03   -.227E+01 0.279E+01 0.539E+01   0.101E-01 0.955E-02 -.555E-03
   0.287E+01 0.433E+02 -.380E+03   -.261E+01 -.402E+02 0.380E+03   -.286E+00 -.306E+01 -.188E+00   -.171E-02 -.132E-01 -.656E-02
   0.287E+01 -.433E+02 -.380E+03   -.261E+01 0.402E+02 0.380E+03   -.286E+00 0.306E+01 -.188E+00   -.171E-02 0.132E-01 -.656E-02
   0.487E+02 0.289E+02 0.734E+03   -.492E+02 -.271E+02 -.739E+03   0.574E+00 -.198E+01 0.414E+01   -.148E-03 0.163E-01 -.262E-01
   0.487E+02 -.289E+02 0.734E+03   -.492E+02 0.271E+02 -.739E+03   0.574E+00 0.198E+01 0.414E+01   -.148E-03 -.163E-01 -.262E-01
   -.543E+02 0.555E+02 0.628E+03   0.549E+02 -.552E+02 -.633E+03   -.340E+00 -.463E+00 0.497E+01   -.184E-02 0.210E-01 -.874E-03
   -.543E+02 -.555E+02 0.628E+03   0.549E+02 0.552E+02 -.633E+03   -.340E+00 0.463E+00 0.497E+01   -.184E-02 -.210E-01 -.874E-03
   0.132E+03 -.209E-11 -.510E+02   -.133E+03 0.659E-12 0.503E+02   0.427E+00 0.000E+00 0.733E+00   -.196E-03 0.141E-11 -.914E-02
   0.925E+02 0.498E-11 -.806E+03   -.934E+02 -.160E-12 0.807E+03   0.884E+00 0.000E+00 -.413E+00   0.701E-02 -.331E-12 0.547E-02
   0.690E+02 -.845E+02 -.296E+03   -.693E+02 0.854E+02 0.295E+03   0.227E+00 -.946E+00 0.132E+01   -.967E-02 -.116E-01 0.160E-02
   0.690E+02 0.845E+02 -.296E+03   -.693E+02 -.854E+02 0.295E+03   0.227E+00 0.946E+00 0.132E+01   -.967E-02 0.116E-01 0.160E-02
   0.924E+02 0.978E-12 0.186E+03   -.964E+02 0.152E-11 -.190E+03   0.378E+01 0.000E+00 0.374E+01   -.489E-02 -.204E-11 0.374E-02
   0.784E+02 0.115E-11 0.691E+03   -.790E+02 0.567E-11 -.692E+03   0.769E+00 0.000E+00 0.900E+00   0.338E-02 -.153E-11 -.895E-02
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 -----------------------------------------------------------------------------------------------
   -.358E+02 0.485E-10 -.204E+03   -.611E-12 0.278E-13 -.159E-11   0.359E+02 0.000E+00 0.205E+03   -.856E-01 -.514E-12 -.430E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.37557      8.02780      1.34188         0.020639      0.000000     -0.019739
      4.37179      8.02780      5.34773        -0.003046      0.000000     -0.004848
      5.60052     12.85824      4.33297         0.030615     -0.014790     -0.026227
      5.60052      3.19736      4.33297         0.030615      0.014790     -0.026227
      1.17667      0.00000      4.66262         0.099979      0.000000     -0.083773
      2.03650      0.00000     -0.37267        -0.032944      0.000000      0.066976
      3.01154      5.55936      1.17050         0.006675     -0.008286     -0.072889
      3.01154     10.49624      1.17050         0.006675      0.008286     -0.072889
      9.51041     11.86375      2.74809         0.005910      0.051840     -0.018364
      9.51041      4.19185      2.74809         0.005910     -0.051840     -0.018364
      1.06433     11.81774      8.45422         0.014632      0.032833     -0.020310
      1.06433      4.23786      8.45422         0.014632     -0.032833     -0.020310
      7.62370      0.00000      9.28426         0.163473      0.000000     -0.046069
      3.20193      8.02780      8.80037        -0.006046      0.000000      0.019110
      5.27342     12.97869      8.08484        -0.064120      0.066796      0.132060
      5.27342      3.07691      8.08484        -0.064120     -0.066796      0.132060
      8.35360     13.60448      7.29899        -0.078808     -0.008127      0.240988
      8.35360      2.45112      7.29899        -0.078808      0.008127      0.240988
      3.49514     10.88189      7.58202        -0.012096      0.029281     -0.100762
      3.49514      5.17371      7.58202        -0.012096     -0.029281     -0.100762
      9.44867      5.60573      0.47858         0.061717     -0.149213     -0.196496
      9.44867     10.44987      0.47858         0.061717      0.149213     -0.196496
      4.38995      2.65200      1.35171         0.203091     -0.167880      0.164905
      4.38995     13.40360      1.35171         0.203091      0.167880      0.164905
      1.13144      8.02780      5.32027        -0.007807      0.000000      0.014141
      8.38470      8.02780      9.94163        -0.070233      0.000000      0.000094
      3.55735     14.39926      7.16081        -0.058328     -0.030759     -0.006875
      3.55735      1.65634      7.16081        -0.058328      0.030759     -0.006875
      6.50621      0.00000      4.80669        -0.126538      0.000000     -0.028833
     -0.22825      0.00000      1.95149         0.059625      0.000000     -0.049430
      5.62850      6.16620      3.49343         0.041647     -0.043435      0.011736
      5.62850      9.88940      3.49343         0.041647      0.043435      0.011736
      3.40079     11.57236      8.91204        -0.031844     -0.089433      0.028521
      3.40079      4.48324      8.91204        -0.031844      0.089433      0.028521
      8.83288     12.23667      7.76740        -0.040392     -0.076551     -0.112502
      8.83288      3.81893      7.76740        -0.040392      0.076551     -0.112502
      6.89173     13.50694      7.03218         0.393418     -0.015746     -0.173237
      6.89173      2.54866      7.03218         0.393418      0.015746     -0.173237
      8.55053     14.49250      8.52461        -0.159898      0.168905      0.077593
      8.55053      1.56310      8.52461        -0.159898     -0.168905      0.077593
      3.95564      9.46687      7.77472         0.031058     -0.004195      0.005071
      3.95564      6.58873      7.77472         0.031058      0.004195      0.005071
      2.12186     10.90572      6.99255         0.123287      0.016101      0.038558
      2.12186      5.14988      6.99255         0.123287     -0.016101      0.038558
      9.12937     14.11889      6.19705        -0.129666     -0.057427     -0.098271
      9.12937      1.93671      6.19705        -0.129666      0.057427     -0.098271
      4.50952     11.54381      6.74711         0.068460     -0.007509     -0.034416
      4.50952      4.51179      6.74711         0.068460      0.007509     -0.034416
      1.33254      8.02780      8.26979         0.052839      0.000000      0.152766
      8.38660     10.88530      4.39500         0.003529      0.081153     -0.002640
      8.38660      5.17030      4.39500         0.003529     -0.081153     -0.002640
      1.44841     13.67888      9.09774        -0.065019      0.064547      0.054378
      1.44841      2.37672      9.09774        -0.065019     -0.064547      0.054378
      6.48579     11.38171      8.92388        -0.028387     -0.092116     -0.104335
      6.48579      4.67389      8.92388        -0.028387      0.092116     -0.104335
      1.58390     10.98640      3.90536        -0.052733     -0.125708     -0.079080
      1.58390      5.06920      3.90536        -0.052733      0.125708     -0.079080
      3.00545      8.02780      2.24171        -0.053223      0.000000     -0.025849
      4.71549      3.75818      0.44738         0.047115      0.052820     -0.022828
      4.71549     12.29742      0.44738         0.047115     -0.052820     -0.022828
      0.16281      4.12680      0.70213        -0.028494      0.168453      0.060070
      0.16281     11.92880      0.70213        -0.028494     -0.168453      0.060070
      0.91805      6.23815     -0.29777        -0.007661      0.003714      0.052856
      0.91805      9.81745     -0.29777        -0.007661     -0.003714      0.052856
      8.12049      5.81660     -0.10463        -0.014367     -0.021068      0.038483
      8.12049     10.23900     -0.10463        -0.014367      0.021068      0.038483
      3.56271      1.62578      0.70880        -0.063873     -0.130741      0.001617
      3.56271     14.42982      0.70880        -0.063873      0.130741      0.001617
      5.63730      2.06383      1.95438        -0.172118      0.090852     -0.068044
      5.63730     13.99177      1.95438        -0.172118     -0.090852     -0.068044
      9.44882      6.12985      1.93756        -0.023869      0.013441      0.069182
      9.44882      9.92575      1.93756        -0.023869     -0.013441      0.069182
      3.57962      3.20629      2.55446         0.007605      0.053812      0.109199
      3.57962     12.84931      2.55446         0.007605     -0.053812      0.109199
      4.60482      8.02780     10.29305         0.121509      0.000000      0.148579
      6.35230      0.00000     10.76489        -0.128758      0.000000     -0.271645
     -0.35225      0.00000     10.84058        -0.076614      0.000000     -0.161530
      1.19459      2.53805      3.05287         0.033082     -0.063353     -0.014509
      1.19459     13.51755      3.05287         0.033082      0.063353     -0.014509
      5.54146     13.74463      9.95098        -0.108022      0.097026     -0.043852
      5.54146      2.31097      9.95098        -0.108022     -0.097026     -0.043852
      0.52038     10.61096     10.00046         0.004646     -0.121913     -0.014648
      0.52038      5.44464     10.00046         0.004646      0.121913     -0.014648
      8.00956      2.74304      2.74048        -0.066020     -0.037335     -0.042816
      8.00956     13.31256      2.74048        -0.066020      0.037335     -0.042816
      5.93320      0.00000      8.10774        -0.085401      0.000000     -0.082683
      1.18651      8.02780      7.25093        -0.020639      0.000000     -0.145222
      0.45398      8.02780      8.73071        -0.052890      0.000000     -0.024591
      7.52179     10.52769      4.03523        -0.043475     -0.005357     -0.007944
      7.52179      5.52791      4.03523        -0.043475      0.005357     -0.007944
      8.91334     10.07693      4.55052        -0.035793      0.032005     -0.015105
      8.91334      5.97867      4.55052        -0.035793     -0.032005     -0.015105
      2.17085     14.06114      8.49922        -0.007013     -0.035801      0.100492
      2.17085      1.99446      8.49922        -0.007013      0.035801      0.100492
      0.61713     14.20373      8.94795        -0.008357     -0.000445     -0.013532
      0.61713      1.85187      8.94795        -0.008357      0.000445     -0.013532
      7.39217     11.54994      8.54453         0.010852     -0.079195     -0.006473
      7.39217      4.50566      8.54453         0.010852      0.079195     -0.006473
      6.22227     10.50178      8.59344         0.021032      0.077230      0.040111
      6.22227      5.55382      8.59344         0.021032     -0.077230      0.040111
      1.48603     10.09674      4.30901        -0.008536     -0.015960      0.004844
      1.48603      5.95886      4.30901        -0.008536      0.015960      0.004844
      2.06369     11.53074      4.54936         0.054938      0.057148     -0.007425
      2.06369      4.52486      4.54936         0.054938     -0.057148     -0.007425
      2.20682      8.02780      2.80142         0.004933      0.000000      0.021711
      3.80077      8.02780      2.80540         0.036558      0.000000     -0.031537
      4.50888      8.02780     11.26547         0.009939      0.000000     -0.071002
      5.57780      8.02780     10.10538        -0.153265      0.000000      0.026196
      4.96063      0.00000      8.29379         0.366225      0.000000     -0.059823
     -0.52389      0.00000     11.79367         0.006626      0.000000      0.086817
      6.56420      0.00000     11.70192        -0.013494      0.000000      0.364397
      0.61469      0.00000     10.73436         0.018228      0.000000     -0.063052
      2.17611      2.77910      2.76371         0.030098     -0.053087      0.038547
      2.17611     13.27650      2.76371         0.030098      0.053087      0.038547
      0.90829      1.81821      2.43773         0.049041      0.109250      0.079706
      0.90829     14.23739      2.43773         0.049041     -0.109250      0.079706
      5.93231     13.07543     10.53279         0.025854     -0.083252      0.083431
      5.93231      2.98017     10.53279         0.025854      0.083252      0.083431
      5.77023     14.67188     10.33057        -0.040389     -0.097103      0.026166
      5.77023      1.38372     10.33057        -0.040389      0.097103      0.026166
     -0.10139      9.81600      9.98787         0.087903      0.129709      0.015148
     -0.10139      6.23960      9.98787         0.087903     -0.129709      0.015148
      1.11272     10.49269     10.76622        -0.105933      0.035319     -0.078654
      1.11272      5.56291     10.76622        -0.105933     -0.035319     -0.078654
      8.40945      1.85974      2.53310        -0.075610      0.088181      0.045204
      8.40945     14.19586      2.53310        -0.075610     -0.088181      0.045204
      7.14782      2.69096      2.20807        -0.031127     -0.015564      0.010591
      7.14782     13.36464      2.20807        -0.031127      0.015564      0.010591
      7.59540      0.00000      5.49075         0.156413      0.000000     -0.066348
      5.94182      0.00000      7.12191         0.125399      0.000000      0.040733
 -----------------------------------------------------------------------------------
    total drift:                                0.007881      0.000000     -0.030646


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -671.4300650379 eV

  energy  without entropy=     -671.4006653091  energy(sigma->0) =     -671.41536517
 
 d Force = 0.1039829E-01[ 0.110E-02, 0.197E-01]  d Energy = 0.1039217E-01 0.611E-05
 d Force = 0.7324924E+00[ 0.872E+00, 0.593E+00]  d Ewald  = 0.7326344E+00-0.142E-03


--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   1)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.9189443E-02  (-0.1270753E+01)
 number of electron     559.9999869 magnetization 
 augmentation part       34.6497083 magnetization 

  free energy =  -0.663244468048E+03  energy without entropy=  -0.663215780102E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   2)  ---------------------------------------


    --------------------------------------------

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2894267E-01  (-0.3350361E-01)
 number of electron     559.9999869 magnetization 
 augmentation part       34.6588395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8628
  0.8628

  free energy =  -0.663273410719E+03  energy without entropy=  -0.663246271584E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   3)  ---------------------------------------